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 3h93_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNADDYTAGK EYVELSSPVP VSQPGKIEVV ELFWYGCPHC YAFEPTIVPW DATA SEQUENCE SEKLPADVHF VRLPALFGGI WNVHGQXFLT LESXGVEHDV HNAVFEAIHK DATA SEQUENCE EHKKLATPEE XADFLAGKGV DKEKFLSTYN SFAIKGQXEK AKKLAXAYQV DATA SEQUENCE TGVPTXVVNG KYRFDIGSAG GPEETLKLAD YLIEKERAAA KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 N N -0.628 117.938 118.700 -0.222 0.000 3.316 2 N HA 0.754 5.494 4.740 0.000 0.000 0.300 2 N C 0.891 176.157 175.510 -0.407 0.000 1.567 2 N CA -0.567 52.398 53.050 -0.141 0.000 0.821 2 N CB 0.158 38.677 38.487 0.053 0.000 1.748 2 N HN 1.001 nan 8.380 nan 0.000 0.603 3 A N -0.467 122.340 122.820 -0.020 0.000 1.986 3 A HA -0.198 4.122 4.320 0.000 0.000 0.220 3 A C 1.150 178.694 177.584 -0.067 0.000 1.171 3 A CA 1.952 54.023 52.037 0.055 0.000 0.640 3 A CB -1.071 18.047 19.000 0.197 0.000 0.811 3 A HN 0.714 nan 8.150 nan 0.000 0.451 4 D N 0.303 120.637 120.400 -0.109 0.000 2.221 4 D HA -0.121 4.519 4.640 0.000 0.000 0.204 4 D C 0.875 177.032 176.300 -0.239 0.000 0.982 4 D CA 1.242 55.165 54.000 -0.129 0.000 0.857 4 D CB -0.332 40.405 40.800 -0.105 0.000 0.934 4 D HN 0.498 nan 8.370 nan 0.000 0.475 5 D N -0.834 119.290 120.400 -0.460 0.000 2.347 5 D HA -0.031 4.609 4.640 0.000 0.000 0.213 5 D C 0.060 175.865 176.300 -0.826 0.000 0.985 5 D CA 0.509 54.068 54.000 -0.735 0.000 0.879 5 D CB 0.432 40.573 40.800 -1.099 0.000 0.919 5 D HN 0.268 nan 8.370 nan 0.000 0.526 6 Y N -0.463 119.743 120.300 -0.156 0.000 2.576 6 Y HA 0.358 4.908 4.550 0.000 0.000 0.346 6 Y C 0.166 176.028 175.900 -0.063 0.000 1.018 6 Y CA -1.038 57.006 58.100 -0.093 0.000 1.050 6 Y CB 1.672 40.113 38.460 -0.032 0.000 1.280 6 Y HN -0.444 nan 8.280 nan 0.000 0.474 7 T N 1.609 116.214 114.554 0.084 0.000 2.815 7 T HA 0.633 4.984 4.350 0.000 0.000 0.289 7 T C -0.257 174.321 174.700 -0.204 0.000 1.000 7 T CA -0.789 61.294 62.100 -0.028 0.000 0.958 7 T CB 0.829 69.675 68.868 -0.037 0.000 0.944 7 T HN 0.824 nan 8.240 nan 0.000 0.442 8 A N 2.144 124.819 122.820 -0.242 0.000 2.548 8 A HA 0.515 4.835 4.320 0.000 0.000 0.247 8 A C 1.585 178.978 177.584 -0.319 0.000 1.067 8 A CA 0.683 52.425 52.037 -0.491 0.000 0.757 8 A CB -0.802 18.115 19.000 -0.137 0.000 0.996 8 A HN 1.631 nan 8.150 nan 0.000 0.504 9 G N 1.741 110.310 108.800 -0.386 0.000 2.232 9 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 9 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 9 G C 1.002 175.824 174.900 -0.130 0.000 0.996 9 G CA 0.861 45.861 45.100 -0.167 0.000 0.626 9 G HN 0.904 nan 8.290 nan 0.000 0.509 10 K N 0.131 120.429 120.400 -0.170 0.000 2.183 10 K HA 0.287 4.607 4.320 0.000 0.000 0.218 10 K C 2.124 178.696 176.600 -0.046 0.000 1.025 10 K CA 0.837 57.077 56.287 -0.079 0.000 0.944 10 K CB 0.099 32.568 32.500 -0.051 0.000 0.936 10 K HN 0.138 nan 8.250 nan 0.000 0.460 11 E N -0.431 119.748 120.200 -0.035 0.000 2.204 11 E HA -0.092 4.258 4.350 0.000 0.000 0.194 11 E C -0.337 176.333 176.600 0.117 0.000 0.989 11 E CA 1.183 57.617 56.400 0.056 0.000 0.824 11 E CB -0.020 29.764 29.700 0.139 0.000 0.756 11 E HN 0.349 nan 8.360 nan 0.000 0.477 12 Y N -3.747 116.555 120.300 0.004 0.000 2.588 12 Y HA 0.659 5.210 4.550 0.000 0.000 0.343 12 Y C -0.942 175.032 175.900 0.123 0.000 1.065 12 Y CA -1.721 56.429 58.100 0.084 0.000 1.038 12 Y CB 1.035 39.482 38.460 -0.023 0.000 1.297 12 Y HN -0.356 nan 8.280 nan 0.000 0.467 13 V N 1.996 122.093 119.914 0.306 0.000 2.555 13 V HA 0.348 4.468 4.120 0.000 0.000 0.302 13 V C -0.646 175.674 176.094 0.376 0.000 1.038 13 V CA -0.838 61.585 62.300 0.205 0.000 0.887 13 V CB 1.619 33.527 31.823 0.141 0.000 0.991 13 V HN 0.866 nan 8.190 nan 0.000 0.434 14 E N 4.159 124.550 120.200 0.319 0.000 2.200 14 E HA 0.467 4.817 4.350 0.000 0.000 0.283 14 E C -1.005 175.670 176.600 0.126 0.000 1.015 14 E CA -0.597 55.974 56.400 0.285 0.000 0.819 14 E CB 1.064 30.959 29.700 0.324 0.000 1.081 14 E HN 0.580 nan 8.360 nan 0.000 0.397 15 L N 3.828 125.088 121.223 0.063 0.000 2.380 15 L HA 0.090 4.430 4.340 0.000 0.000 0.273 15 L C 1.293 178.179 176.870 0.026 0.000 1.138 15 L CA -0.232 54.639 54.840 0.051 0.000 0.832 15 L CB 1.230 43.325 42.059 0.060 0.000 1.124 15 L HN 0.666 nan 8.230 nan 0.000 0.454 16 S N 0.427 116.146 115.700 0.031 0.000 2.428 16 S HA -0.049 4.421 4.470 0.000 0.000 0.230 16 S C 0.659 175.266 174.600 0.012 0.000 1.014 16 S CA 0.659 58.872 58.200 0.022 0.000 0.957 16 S CB 0.111 63.324 63.200 0.022 0.000 0.784 16 S HN 0.650 nan 8.310 nan 0.000 0.499 17 S N 2.578 118.287 115.700 0.014 0.000 2.406 17 S HA 0.387 4.857 4.470 0.000 0.000 0.224 17 S C -2.707 171.900 174.600 0.012 0.000 1.426 17 S CA -1.128 57.077 58.200 0.008 0.000 1.179 17 S CB 1.115 64.318 63.200 0.005 0.000 1.042 17 S HN 0.132 nan 8.310 nan 0.000 0.479 18 P HA 0.075 nan 4.420 nan 0.000 0.266 18 P C -0.639 176.678 177.300 0.029 0.000 1.195 18 P CA -0.182 62.922 63.100 0.006 0.000 0.768 18 P CB 0.446 32.133 31.700 -0.022 0.000 0.838 19 V N 6.101 126.059 119.914 0.073 0.000 2.465 19 V HA 0.228 4.348 4.120 0.000 0.000 0.279 19 V C -1.886 174.253 176.094 0.075 0.000 1.045 19 V CA -1.713 60.629 62.300 0.070 0.000 0.938 19 V CB 0.671 32.566 31.823 0.120 0.000 0.986 19 V HN 0.554 nan 8.190 nan 0.000 0.467 20 P HA 0.089 nan 4.420 nan 0.000 0.266 20 P C -0.320 177.020 177.300 0.066 0.000 1.195 20 P CA 0.095 63.218 63.100 0.037 0.000 0.768 20 P CB 0.355 32.064 31.700 0.015 0.000 0.838 21 V N 0.283 120.235 119.914 0.064 0.000 2.834 21 V HA 0.213 4.333 4.120 0.000 0.000 0.301 21 V C 1.585 177.715 176.094 0.060 0.000 1.066 21 V CA 0.168 62.519 62.300 0.084 0.000 1.052 21 V CB 1.059 32.929 31.823 0.077 0.000 1.021 21 V HN 0.567 nan 8.190 nan 0.000 0.480 22 S N 0.968 116.719 115.700 0.086 0.000 2.383 22 S HA -0.110 4.360 4.470 0.000 0.000 0.227 22 S C 1.191 175.765 174.600 -0.043 0.000 1.026 22 S CA 1.475 59.708 58.200 0.054 0.000 0.981 22 S CB -0.303 62.975 63.200 0.130 0.000 0.818 22 S HN 0.985 nan 8.310 nan 0.000 0.472 23 Q N 1.714 121.444 119.800 -0.116 0.000 2.413 23 Q HA 0.477 4.817 4.340 0.000 0.000 0.258 23 Q C -2.916 173.019 176.000 -0.109 0.000 1.037 23 Q CA -2.725 52.938 55.803 -0.234 0.000 0.764 23 Q CB 1.391 29.747 28.738 -0.637 0.000 1.217 23 Q HN 0.132 nan 8.270 nan 0.000 0.490 24 P HA 0.149 nan 4.420 nan 0.000 0.265 24 P C 0.510 177.791 177.300 -0.032 0.000 1.187 24 P CA 1.272 64.352 63.100 -0.032 0.000 0.766 24 P CB 0.817 32.501 31.700 -0.027 0.000 0.820 25 G N 1.166 109.960 108.800 -0.011 0.000 2.199 25 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 25 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 25 G C 0.019 174.922 174.900 0.005 0.000 0.982 25 G CA -0.074 45.024 45.100 -0.004 0.000 0.632 25 G HN 0.560 nan 8.290 nan 0.000 0.529 26 K N -0.256 120.150 120.400 0.010 0.000 2.328 26 K HA 0.655 4.975 4.320 0.000 0.000 0.246 26 K C -0.142 176.500 176.600 0.070 0.000 0.955 26 K CA -1.107 55.206 56.287 0.043 0.000 0.817 26 K CB 2.088 34.623 32.500 0.058 0.000 1.208 26 K HN 0.132 nan 8.250 nan 0.000 0.432 27 I N 2.101 122.722 120.570 0.085 0.000 2.421 27 I HA 0.025 4.195 4.170 0.000 0.000 0.291 27 I C 0.719 176.923 176.117 0.146 0.000 1.089 27 I CA 0.075 61.436 61.300 0.102 0.000 1.354 27 I CB 0.290 38.345 38.000 0.092 0.000 1.413 27 I HN 0.495 nan 8.210 nan 0.000 0.513 28 E N 5.898 126.187 120.200 0.148 0.000 2.354 28 E HA 0.352 4.703 4.350 0.000 0.000 0.269 28 E C -1.272 175.428 176.600 0.168 0.000 1.036 28 E CA -0.433 56.071 56.400 0.173 0.000 0.876 28 E CB 1.185 30.976 29.700 0.152 0.000 1.009 28 E HN 0.349 nan 8.360 nan 0.000 0.416 29 V N 4.945 124.965 119.914 0.177 0.000 2.483 29 V HA 0.282 4.402 4.120 0.000 0.000 0.297 29 V C -0.560 175.533 176.094 -0.002 0.000 1.027 29 V CA -0.818 61.609 62.300 0.212 0.000 0.855 29 V CB 1.770 33.888 31.823 0.492 0.000 0.995 29 V HN 0.461 nan 8.190 nan 0.000 0.424 30 V N 3.930 123.793 119.914 -0.086 0.000 2.459 30 V HA 0.497 4.617 4.120 0.000 0.000 0.295 30 V C -0.099 175.894 176.094 -0.169 0.000 1.029 30 V CA -0.585 61.586 62.300 -0.214 0.000 0.874 30 V CB 1.933 33.631 31.823 -0.209 0.000 0.985 30 V HN 0.933 nan 8.190 nan 0.000 0.438 31 E N 3.892 123.987 120.200 -0.176 0.000 2.158 31 E HA 0.580 4.930 4.350 0.000 0.000 0.271 31 E C -1.733 174.901 176.600 0.057 0.000 0.911 31 E CA -0.705 55.699 56.400 0.007 0.000 0.767 31 E CB 1.544 31.339 29.700 0.158 0.000 1.120 31 E HN 0.525 nan 8.360 nan 0.000 0.405 32 L N 5.722 126.987 121.223 0.070 0.000 2.295 32 L HA 0.548 4.888 4.340 0.000 0.000 0.285 32 L C -0.454 176.514 176.870 0.164 0.000 1.035 32 L CA -0.553 54.328 54.840 0.069 0.000 0.806 32 L CB 0.774 42.864 42.059 0.052 0.000 1.214 32 L HN 0.467 nan 8.230 nan 0.000 0.426 33 F N 0.654 120.513 119.950 -0.151 0.000 2.686 33 F HA 0.705 5.232 4.527 0.000 0.000 0.311 33 F C -1.929 173.783 175.800 -0.147 0.000 1.128 33 F CA -1.339 56.599 58.000 -0.104 0.000 0.946 33 F CB 1.152 40.110 39.000 -0.071 0.000 1.336 33 F HN 0.434 nan 8.300 nan 0.000 0.457 34 W N 3.211 124.331 121.300 -0.300 0.000 2.656 34 W HA 0.474 5.134 4.660 0.000 0.000 0.327 34 W C -0.412 176.021 176.519 -0.143 0.000 1.041 34 W CA -1.879 55.148 57.345 -0.530 0.000 1.229 34 W CB 1.059 29.935 29.460 -0.974 0.000 1.397 34 W HN 0.634 nan 8.180 nan 0.000 0.479 35 Y N 3.380 123.387 120.300 -0.488 0.000 2.241 35 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 35 Y C 2.370 177.814 175.900 -0.760 0.000 1.166 35 Y CA 2.616 60.348 58.100 -0.614 0.000 1.203 35 Y CB -0.753 37.258 38.460 -0.748 0.000 0.977 35 Y HN 0.678 nan 8.280 nan 0.000 0.529 36 G N -2.025 105.641 108.800 -1.891 0.000 2.920 36 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 36 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 36 G C 0.073 174.127 174.900 -1.410 0.000 1.159 36 G CA 0.150 43.999 45.100 -2.085 0.000 0.784 36 G HN 0.380 nan 8.290 nan 0.000 0.535 37 C N 1.553 120.399 119.300 -0.758 0.000 2.394 37 C HA 0.502 4.963 4.460 0.000 0.000 0.362 37 C C -0.532 174.498 174.990 0.066 0.000 1.268 37 C CA -1.997 56.999 59.018 -0.038 0.000 1.828 37 C CB 1.525 29.388 27.740 0.205 0.000 2.442 37 C HN 0.179 nan 8.230 nan 0.000 0.549 38 P HA -0.121 nan 4.420 nan 0.000 0.218 38 P C 1.195 178.325 177.300 -0.283 0.000 1.149 38 P CA 1.644 64.594 63.100 -0.250 0.000 0.817 38 P CB -0.148 31.398 31.700 -0.255 0.000 0.785 39 H N -1.840 117.239 119.070 0.014 0.000 2.470 39 H HA 0.044 4.600 4.556 -0.000 0.000 0.289 39 H C 2.051 177.386 175.328 0.012 0.000 1.033 39 H CA 0.576 56.621 56.048 -0.005 0.000 1.331 39 H CB -1.002 28.766 29.762 0.010 0.000 1.414 39 H HN 0.177 nan 8.280 nan 0.000 0.545 40 C N 0.725 120.118 119.300 0.156 0.000 2.429 40 C HA -0.164 4.296 4.460 0.000 0.000 0.277 40 C C 2.657 177.609 174.990 -0.063 0.000 1.262 40 C CA 0.557 59.676 59.018 0.169 0.000 1.733 40 C CB -1.104 26.843 27.740 0.344 0.000 2.010 40 C HN 0.519 nan 8.230 nan 0.000 0.483 41 Y N 2.234 122.270 120.300 -0.441 0.000 2.145 41 Y HA -0.085 4.465 4.550 -0.000 0.000 0.286 41 Y C 2.488 178.053 175.900 -0.558 0.000 1.145 41 Y CA 1.244 58.765 58.100 -0.965 0.000 1.148 41 Y CB -1.080 36.839 38.460 -0.902 0.000 0.981 41 Y HN 0.258 nan 8.280 nan 0.000 0.507 42 A N -0.744 121.889 122.820 -0.311 0.000 1.972 42 A HA -0.205 4.115 4.320 0.000 0.000 0.219 42 A C 2.119 179.651 177.584 -0.087 0.000 1.169 42 A CA 1.452 53.334 52.037 -0.257 0.000 0.635 42 A CB -1.386 17.551 19.000 -0.105 0.000 0.810 42 A HN 0.495 nan 8.150 nan 0.000 0.446 43 F N 0.512 120.348 119.950 -0.191 0.000 2.512 43 F HA 0.086 4.613 4.527 0.000 0.000 0.296 43 F C 1.919 177.617 175.800 -0.171 0.000 1.110 43 F CA 1.089 59.001 58.000 -0.147 0.000 1.446 43 F CB -0.221 38.720 39.000 -0.099 0.000 1.092 43 F HN 0.344 nan 8.300 nan 0.000 0.554 44 E N 1.321 121.377 120.200 -0.239 0.000 2.070 44 E HA -0.195 4.155 4.350 0.000 0.000 0.197 44 E C -0.835 175.615 176.600 -0.249 0.000 1.004 44 E CA 2.010 58.245 56.400 -0.275 0.000 0.805 44 E CB -1.229 28.315 29.700 -0.260 0.000 0.744 44 E HN 0.227 nan 8.360 nan 0.000 0.451 45 P HA 0.002 nan 4.420 nan 0.000 0.242 45 P C 0.570 177.749 177.300 -0.202 0.000 1.197 45 P CA 1.011 64.013 63.100 -0.163 0.000 0.765 45 P CB 0.377 32.000 31.700 -0.129 0.000 0.936 46 T N -0.310 114.058 114.554 -0.309 0.000 2.925 46 T HA 0.104 4.454 4.350 0.000 0.000 0.245 46 T C 1.720 176.153 174.700 -0.445 0.000 1.025 46 T CA 0.274 62.172 62.100 -0.337 0.000 1.149 46 T CB -0.504 68.166 68.868 -0.331 0.000 0.866 46 T HN 0.033 nan 8.240 nan 0.000 0.437 47 I N 1.263 121.370 120.570 -0.773 0.000 2.500 47 I HA -0.082 4.088 4.170 0.000 0.000 0.252 47 I C 2.128 178.090 176.117 -0.258 0.000 1.142 47 I CA 0.732 61.672 61.300 -0.601 0.000 1.451 47 I CB 0.029 37.546 38.000 -0.805 0.000 1.093 47 I HN 0.027 nan 8.210 nan 0.000 0.430 48 V N 2.458 122.202 119.914 -0.283 0.000 2.261 48 V HA -0.148 3.972 4.120 0.000 0.000 0.246 48 V C -0.386 175.575 176.094 -0.221 0.000 1.047 48 V CA 2.169 64.311 62.300 -0.264 0.000 1.015 48 V CB -2.008 29.594 31.823 -0.368 0.000 0.642 48 V HN 0.350 nan 8.190 nan 0.000 0.446 49 P HA -0.176 nan 4.420 nan 0.000 0.217 49 P C 1.337 178.591 177.300 -0.078 0.000 1.150 49 P CA 1.440 64.471 63.100 -0.115 0.000 0.832 49 P CB -0.124 31.528 31.700 -0.080 0.000 0.787 50 W N 1.287 122.440 121.300 -0.245 0.000 2.358 50 W HA -0.203 4.457 4.660 0.001 0.000 0.303 50 W C 2.403 178.748 176.519 -0.289 0.000 1.208 50 W CA 2.422 59.635 57.345 -0.219 0.000 1.274 50 W CB -0.849 28.492 29.460 -0.198 0.000 1.138 50 W HN -0.026 nan 8.180 nan 0.000 0.515 51 S N -0.083 115.441 115.700 -0.294 0.000 2.399 51 S HA -0.230 4.240 4.470 0.000 0.000 0.231 51 S C 1.483 175.751 174.600 -0.553 0.000 1.022 51 S CA 1.575 59.317 58.200 -0.765 0.000 0.983 51 S CB -0.727 61.677 63.200 -1.327 0.000 0.803 51 S HN 0.542 nan 8.310 nan 0.000 0.480 52 E N 1.063 121.049 120.200 -0.355 0.000 2.418 52 E HA 0.042 4.393 4.350 0.000 0.000 0.197 52 E C 1.463 177.924 176.600 -0.232 0.000 1.026 52 E CA 0.561 56.817 56.400 -0.240 0.000 0.862 52 E CB 0.000 29.603 29.700 -0.163 0.000 0.799 52 E HN 0.615 nan 8.360 nan 0.000 0.518 53 K N 0.352 120.568 120.400 -0.305 0.000 2.374 53 K HA 0.160 4.480 4.320 0.000 0.000 0.196 53 K C 0.165 176.564 176.600 -0.334 0.000 1.023 53 K CA -0.146 55.978 56.287 -0.272 0.000 1.103 53 K CB 0.422 32.777 32.500 -0.242 0.000 0.848 53 K HN 0.028 nan 8.250 nan 0.000 0.528 54 L N 3.167 124.136 121.223 -0.423 0.000 2.461 54 L HA 0.108 4.448 4.340 0.000 0.000 0.272 54 L C -1.633 175.111 176.870 -0.210 0.000 1.197 54 L CA -1.594 53.006 54.840 -0.400 0.000 0.836 54 L CB -0.132 41.662 42.059 -0.442 0.000 1.105 54 L HN 0.020 nan 8.230 nan 0.000 0.477 55 P HA 0.154 nan 4.420 nan 0.000 0.282 55 P C -0.045 177.227 177.300 -0.046 0.000 1.287 55 P CA -0.552 62.497 63.100 -0.085 0.000 0.792 55 P CB 0.845 32.505 31.700 -0.067 0.000 1.163 56 A N 0.534 123.339 122.820 -0.024 0.000 2.067 56 A HA -0.145 4.175 4.320 0.000 0.000 0.219 56 A C 1.342 178.937 177.584 0.017 0.000 1.158 56 A CA 1.688 53.725 52.037 0.000 0.000 0.661 56 A CB -1.209 17.791 19.000 -0.000 0.000 0.801 56 A HN 0.662 nan 8.150 nan 0.000 0.452 57 D N -0.940 119.466 120.400 0.011 0.000 2.328 57 D HA 0.150 4.791 4.640 0.000 0.000 0.226 57 D C 0.071 176.398 176.300 0.046 0.000 1.066 57 D CA 0.078 54.092 54.000 0.024 0.000 0.861 57 D CB -0.284 40.525 40.800 0.015 0.000 0.912 57 D HN 0.125 nan 8.370 nan 0.000 0.521 58 V N 0.294 120.237 119.914 0.049 0.000 2.628 58 V HA 0.368 4.488 4.120 0.000 0.000 0.306 58 V C -1.174 175.011 176.094 0.152 0.000 1.045 58 V CA -1.035 61.316 62.300 0.084 0.000 0.905 58 V CB 1.837 33.675 31.823 0.025 0.000 0.997 58 V HN 0.208 nan 8.190 nan 0.000 0.436 59 H N 3.493 122.614 119.070 0.085 0.000 2.800 59 H HA 0.499 5.055 4.556 0.000 0.000 0.322 59 H C -1.457 173.970 175.328 0.165 0.000 0.979 59 H CA -0.523 55.588 56.048 0.104 0.000 1.277 59 H CB 1.018 30.823 29.762 0.072 0.000 1.484 59 H HN 0.509 nan 8.280 nan 0.000 0.512 60 F N 6.059 125.839 119.950 -0.285 0.000 2.404 60 F HA 0.558 5.085 4.527 0.000 0.000 0.345 60 F C -1.176 174.489 175.800 -0.225 0.000 1.110 60 F CA -0.414 57.490 58.000 -0.159 0.000 1.130 60 F CB 0.585 39.534 39.000 -0.085 0.000 1.129 60 F HN 0.328 nan 8.300 nan 0.000 0.500 61 V N 6.606 126.075 119.914 -0.742 0.000 2.876 61 V HA 0.589 4.709 4.120 0.000 0.000 0.312 61 V C -0.644 175.107 176.094 -0.571 0.000 1.085 61 V CA -0.998 61.024 62.300 -0.464 0.000 0.945 61 V CB 2.375 34.102 31.823 -0.160 0.000 1.017 61 V HN 0.673 nan 8.190 nan 0.000 0.428 62 R N 3.539 123.923 120.500 -0.193 0.000 2.670 62 R HA 0.806 5.146 4.340 0.000 0.000 0.289 62 R C -1.621 174.784 176.300 0.175 0.000 0.965 62 R CA -0.761 55.343 56.100 0.007 0.000 0.899 62 R CB 2.426 32.877 30.300 0.251 0.000 1.173 62 R HN 0.513 nan 8.270 nan 0.000 0.456 63 L N 3.040 124.312 121.223 0.081 0.000 2.388 63 L HA 0.532 4.872 4.340 0.000 0.000 0.264 63 L C -2.315 174.432 176.870 -0.206 0.000 0.998 63 L CA -2.349 52.527 54.840 0.060 0.000 0.817 63 L CB 2.837 44.945 42.059 0.082 0.000 1.338 63 L HN 0.340 nan 8.230 nan 0.000 0.414 64 P HA 0.145 nan 4.420 nan 0.000 0.275 64 P C -1.016 176.123 177.300 -0.268 0.000 1.228 64 P CA -0.436 62.405 63.100 -0.432 0.000 0.786 64 P CB 1.228 32.826 31.700 -0.170 0.000 0.927 65 A N 4.538 127.142 122.820 -0.361 0.000 2.415 65 A HA 0.312 4.632 4.320 0.000 0.000 0.309 65 A C 0.504 177.869 177.584 -0.366 0.000 1.356 65 A CA -0.538 51.174 52.037 -0.541 0.000 0.998 65 A CB -0.879 17.596 19.000 -0.875 0.000 1.145 65 A HN 0.520 nan 8.150 nan 0.000 0.545 66 L N 3.866 125.027 121.223 -0.104 0.000 2.466 66 L HA 0.215 4.555 4.340 0.000 0.000 0.248 66 L C -0.242 176.779 176.870 0.252 0.000 1.240 66 L CA -0.250 54.635 54.840 0.075 0.000 1.180 66 L CB -0.408 41.694 42.059 0.072 0.000 1.413 66 L HN 0.662 nan 8.230 nan 0.000 0.406 67 F N 1.061 120.961 119.950 -0.083 0.000 2.660 67 F HA 0.432 4.959 4.527 0.000 0.000 0.302 67 F C 1.386 176.914 175.800 -0.454 0.000 1.103 67 F CA -0.806 56.972 58.000 -0.371 0.000 1.340 67 F CB -0.171 38.354 39.000 -0.792 0.000 1.048 67 F HN 0.416 nan 8.300 nan 0.000 0.551 68 G N -0.906 107.842 108.800 -0.085 0.000 2.539 68 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 68 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 68 G C 0.287 175.134 174.900 -0.089 0.000 1.258 68 G CA -0.512 44.520 45.100 -0.113 0.000 0.846 68 G HN 0.856 nan 8.290 nan 0.000 0.647 69 G N 0.022 108.797 108.800 -0.042 0.000 2.611 69 G HA2 -0.082 3.878 3.960 0.000 0.000 0.301 69 G HA3 -0.082 3.878 3.960 0.000 0.000 0.301 69 G C 1.470 176.380 174.900 0.017 0.000 1.233 69 G CA 1.411 46.505 45.100 -0.011 0.000 0.993 69 G HN 2.173 nan 8.290 nan 0.000 0.553 70 I N 0.169 120.754 120.570 0.025 0.000 2.567 70 I HA 0.048 4.218 4.170 0.000 0.000 0.257 70 I C 2.394 178.455 176.117 -0.095 0.000 1.184 70 I CA 1.383 62.642 61.300 -0.070 0.000 1.451 70 I CB -0.375 37.586 38.000 -0.066 0.000 1.089 70 I HN 0.526 nan 8.210 nan 0.000 0.441 71 W N 0.645 121.699 121.300 -0.410 0.000 2.363 71 W HA -0.172 4.489 4.660 0.000 0.000 0.296 71 W C 2.368 178.784 176.519 -0.170 0.000 1.212 71 W CA 1.140 58.161 57.345 -0.540 0.000 1.260 71 W CB -1.232 27.800 29.460 -0.714 0.000 1.131 71 W HN 0.178 nan 8.180 nan 0.000 0.530 72 N N -0.253 118.516 118.700 0.115 0.000 2.216 72 N HA -0.111 4.629 4.740 0.000 0.000 0.183 72 N C 1.818 177.405 175.510 0.129 0.000 1.017 72 N CA 1.502 54.611 53.050 0.098 0.000 0.861 72 N CB -0.988 37.536 38.487 0.061 0.000 0.986 72 N HN -0.033 nan 8.380 nan 0.000 0.428 73 V N 0.967 120.957 119.914 0.128 0.000 2.295 73 V HA -0.228 3.893 4.120 0.000 0.000 0.246 73 V C 1.774 178.090 176.094 0.370 0.000 1.049 73 V CA 1.652 64.083 62.300 0.218 0.000 1.024 73 V CB -0.676 31.223 31.823 0.128 0.000 0.648 73 V HN 0.439 nan 8.190 nan 0.000 0.447 74 H N -0.258 119.000 119.070 0.314 0.000 2.389 74 H HA -0.073 4.483 4.556 0.000 0.000 0.299 74 H C 2.352 177.905 175.328 0.376 0.000 1.081 74 H CA 0.818 57.098 56.048 0.388 0.000 1.345 74 H CB -0.199 29.858 29.762 0.492 0.000 1.393 74 H HN 0.511 nan 8.280 nan 0.000 0.520 75 G N 0.376 109.385 108.800 0.349 0.000 2.408 75 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 75 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 75 G C 0.972 176.009 174.900 0.227 0.000 1.150 75 G CA 0.027 45.240 45.100 0.188 0.000 0.776 75 G HN 0.339 nan 8.290 nan 0.000 0.542 79 L N 0.777 122.012 121.223 0.020 0.000 2.079 79 L HA -0.171 4.169 4.340 0.000 0.000 0.210 79 L C 2.001 178.797 176.870 -0.123 0.000 1.081 79 L CA 2.121 56.889 54.840 -0.121 0.000 0.752 79 L CB -1.064 40.978 42.059 -0.029 0.000 0.896 79 L HN 0.314 nan 8.230 nan 0.000 0.433 80 T N 0.229 114.750 114.554 -0.056 0.000 2.708 80 T HA -0.143 4.208 4.350 0.000 0.000 0.266 80 T C 1.981 176.660 174.700 -0.036 0.000 1.037 80 T CA 1.202 63.239 62.100 -0.104 0.000 1.146 80 T CB -0.213 68.514 68.868 -0.234 0.000 0.865 80 T HN 0.188 nan 8.240 nan 0.000 0.435 81 L N 0.747 122.016 121.223 0.077 0.000 2.046 81 L HA -0.074 4.266 4.340 0.000 0.000 0.208 81 L C 2.912 179.780 176.870 -0.003 0.000 1.077 81 L CA 1.076 55.972 54.840 0.094 0.000 0.747 81 L CB -0.499 41.655 42.059 0.158 0.000 0.896 81 L HN 0.170 nan 8.230 nan 0.000 0.432 82 E N 0.093 120.223 120.200 -0.116 0.000 2.051 82 E HA -0.083 4.267 4.350 0.000 0.000 0.192 82 E C 1.298 177.862 176.600 -0.060 0.000 0.991 82 E CA 0.590 56.912 56.400 -0.131 0.000 0.799 82 E CB -0.183 29.304 29.700 -0.355 0.000 0.748 82 E HN 0.349 nan 8.360 nan 0.000 0.449 86 V N -0.462 119.463 119.914 0.019 0.000 3.139 86 V HA 0.598 4.718 4.120 0.000 0.000 0.307 86 V C 0.513 176.621 176.094 0.022 0.000 1.095 86 V CA -0.528 61.769 62.300 -0.006 0.000 1.160 86 V CB 0.963 32.743 31.823 -0.071 0.000 1.003 86 V HN 0.538 nan 8.190 nan 0.000 0.489 87 E N 2.131 122.342 120.200 0.019 0.000 2.345 87 E HA 0.148 4.498 4.350 0.000 0.000 0.259 87 E C 0.882 177.541 176.600 0.098 0.000 1.117 87 E CA -0.353 56.093 56.400 0.077 0.000 0.913 87 E CB 0.592 30.331 29.700 0.067 0.000 1.057 87 E HN 0.810 nan 8.360 nan 0.000 0.432 88 H N 1.350 120.497 119.070 0.128 0.000 2.456 88 H HA -0.138 4.418 4.556 0.000 0.000 0.296 88 H C 0.618 176.059 175.328 0.189 0.000 1.079 88 H CA 1.699 57.889 56.048 0.238 0.000 1.322 88 H CB 0.256 30.155 29.762 0.229 0.000 1.388 88 H HN 0.567 nan 8.280 nan 0.000 0.538 89 D N 0.241 120.687 120.400 0.077 0.000 2.228 89 D HA -0.130 4.510 4.640 0.000 0.000 0.203 89 D C 2.393 178.658 176.300 -0.059 0.000 0.988 89 D CA 0.734 54.748 54.000 0.023 0.000 0.864 89 D CB -0.083 40.743 40.800 0.043 0.000 0.928 89 D HN 0.257 nan 8.370 nan 0.000 0.469 90 V N 1.098 120.940 119.914 -0.120 0.000 2.343 90 V HA -0.228 3.893 4.120 0.000 0.000 0.247 90 V C 2.230 178.226 176.094 -0.164 0.000 1.051 90 V CA 1.459 63.656 62.300 -0.172 0.000 1.036 90 V CB -0.482 31.202 31.823 -0.232 0.000 0.654 90 V HN 0.329 nan 8.190 nan 0.000 0.451 91 H N 0.327 119.370 119.070 -0.045 0.000 2.353 91 H HA -0.097 4.460 4.556 0.000 0.000 0.300 91 H C 2.350 177.713 175.328 0.059 0.000 1.090 91 H CA 1.631 57.701 56.048 0.036 0.000 1.327 91 H CB -0.359 29.458 29.762 0.092 0.000 1.383 91 H HN 0.411 nan 8.280 nan 0.000 0.508 92 N N 0.789 119.560 118.700 0.117 0.000 2.166 92 N HA -0.093 4.647 4.740 0.000 0.000 0.186 92 N C 2.074 177.663 175.510 0.132 0.000 1.019 92 N CA 1.139 54.325 53.050 0.227 0.000 0.856 92 N CB -0.354 38.242 38.487 0.182 0.000 0.993 92 N HN 0.338 nan 8.380 nan 0.000 0.426 93 A N 0.603 123.459 122.820 0.061 0.000 1.902 93 A HA -0.085 4.235 4.320 0.000 0.000 0.217 93 A C 2.498 180.141 177.584 0.098 0.000 1.181 93 A CA 1.317 53.406 52.037 0.086 0.000 0.623 93 A CB -0.744 18.268 19.000 0.020 0.000 0.818 93 A HN 0.104 nan 8.150 nan 0.000 0.443 94 V N -1.216 118.660 119.914 -0.063 0.000 2.295 94 V HA -0.233 3.887 4.120 0.000 0.000 0.246 94 V C 2.302 178.102 176.094 -0.490 0.000 1.049 94 V CA 2.053 64.124 62.300 -0.382 0.000 1.024 94 V CB -1.028 30.300 31.823 -0.825 0.000 0.648 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 F N 0.641 120.363 119.950 -0.379 0.000 2.091 95 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 95 F C 2.553 177.986 175.800 -0.611 0.000 1.103 95 F CA 2.167 59.820 58.000 -0.580 0.000 1.228 95 F CB -0.548 37.831 39.000 -1.035 0.000 0.984 95 F HN 0.203 nan 8.300 nan 0.000 0.477 96 E N -0.125 119.944 120.200 -0.219 0.000 2.106 96 E HA -0.173 4.177 4.350 0.000 0.000 0.192 96 E C 2.324 178.847 176.600 -0.127 0.000 0.984 96 E CA 0.902 57.260 56.400 -0.071 0.000 0.806 96 E CB -0.183 29.558 29.700 0.068 0.000 0.750 96 E HN 0.310 nan 8.360 nan 0.000 0.458 97 A N 0.900 123.592 122.820 -0.212 0.000 1.908 97 A HA -0.185 4.135 4.320 0.000 0.000 0.218 97 A C 2.123 179.459 177.584 -0.414 0.000 1.181 97 A CA 1.428 53.235 52.037 -0.383 0.000 0.627 97 A CB -0.561 17.906 19.000 -0.890 0.000 0.818 97 A HN 0.323 nan 8.150 nan 0.000 0.445 98 I N -1.752 118.537 120.570 -0.469 0.000 2.233 98 I HA -0.160 4.011 4.170 0.000 0.000 0.243 98 I C 2.398 178.190 176.117 -0.542 0.000 1.093 98 I CA 1.121 62.101 61.300 -0.532 0.000 1.380 98 I CB -0.395 37.177 38.000 -0.713 0.000 1.067 98 I HN 0.395 nan 8.210 nan 0.000 0.413 99 H N 0.482 119.378 119.070 -0.291 0.000 2.465 99 H HA 0.096 4.652 4.556 0.000 0.000 0.289 99 H C 1.706 176.828 175.328 -0.344 0.000 1.022 99 H CA 0.740 56.655 56.048 -0.221 0.000 1.340 99 H CB 0.423 30.181 29.762 -0.007 0.000 1.437 99 H HN 0.174 nan 8.280 nan 0.000 0.539 100 K N 0.716 121.002 120.400 -0.190 0.000 2.287 100 K HA 0.072 4.393 4.320 0.000 0.000 0.199 100 K C 1.716 178.129 176.600 -0.312 0.000 1.061 100 K CA 0.418 56.582 56.287 -0.204 0.000 0.976 100 K CB 0.374 32.866 32.500 -0.013 0.000 0.898 100 K HN 0.375 nan 8.250 nan 0.000 0.492 101 E N 0.163 120.208 120.200 -0.259 0.000 2.447 101 E HA 0.020 4.371 4.350 0.000 0.000 0.195 101 E C -0.527 176.028 176.600 -0.074 0.000 1.028 101 E CA -0.018 56.305 56.400 -0.127 0.000 0.876 101 E CB 0.081 29.722 29.700 -0.099 0.000 0.885 101 E HN 0.279 nan 8.360 nan 0.000 0.500 102 H N -0.110 118.901 119.070 -0.099 0.000 2.899 102 H HA -0.143 4.413 4.556 0.000 0.000 0.282 102 H C -0.369 174.884 175.328 -0.124 0.000 1.198 102 H CA 0.827 56.813 56.048 -0.103 0.000 1.140 102 H CB -1.848 27.883 29.762 -0.052 0.000 1.317 102 H HN 0.193 nan 8.280 nan 0.000 0.375 103 K N 1.207 121.526 120.400 -0.136 0.000 2.326 103 K HA 0.076 4.396 4.320 0.000 0.000 0.275 103 K C 1.357 177.861 176.600 -0.161 0.000 1.018 103 K CA -0.420 55.761 56.287 -0.178 0.000 0.962 103 K CB 0.992 33.283 32.500 -0.348 0.000 0.953 103 K HN 0.008 nan 8.250 nan 0.000 0.475 104 K N 1.899 122.250 120.400 -0.081 0.000 2.186 104 K HA 0.052 4.372 4.320 0.000 0.000 0.202 104 K C 0.456 177.102 176.600 0.076 0.000 1.052 104 K CA 0.463 56.757 56.287 0.011 0.000 0.965 104 K CB -0.265 32.255 32.500 0.033 0.000 0.746 104 K HN 0.619 nan 8.250 nan 0.000 0.457 105 L N 0.663 121.861 121.223 -0.042 0.000 3.895 105 L HA -0.270 4.070 4.340 0.000 0.000 0.511 105 L C 0.790 177.752 176.870 0.153 0.000 1.222 105 L CA 0.280 55.109 54.840 -0.019 0.000 0.739 105 L CB -1.560 40.397 42.059 -0.169 0.000 1.425 105 L HN 0.131 nan 8.230 nan 0.000 0.817 106 A N -0.659 122.209 122.820 0.080 0.000 2.220 106 A HA 0.347 4.668 4.320 0.000 0.000 0.211 106 A C 0.950 178.571 177.584 0.062 0.000 1.176 106 A CA 1.175 53.256 52.037 0.073 0.000 0.834 106 A CB 0.227 19.255 19.000 0.046 0.000 0.868 106 A HN 0.610 nan 8.150 nan 0.000 0.488 107 T N -5.305 109.269 114.554 0.033 0.000 2.883 107 T HA 0.501 4.852 4.350 0.000 0.000 0.301 107 T C -2.607 172.040 174.700 -0.087 0.000 1.158 107 T CA -1.276 60.825 62.100 0.002 0.000 1.007 107 T CB 2.062 70.931 68.868 0.002 0.000 1.186 107 T HN -0.131 nan 8.240 nan 0.000 0.499 108 P HA -0.044 nan 4.420 nan 0.000 0.218 108 P C 0.921 178.154 177.300 -0.111 0.000 1.149 108 P CA 1.140 64.029 63.100 -0.351 0.000 0.817 108 P CB 0.229 31.576 31.700 -0.589 0.000 0.785 109 E N 0.423 120.583 120.200 -0.067 0.000 2.051 109 E HA -0.125 4.225 4.350 0.000 0.000 0.192 109 E C 1.055 177.621 176.600 -0.056 0.000 0.991 109 E CA 0.864 57.241 56.400 -0.039 0.000 0.799 109 E CB -0.602 29.088 29.700 -0.017 0.000 0.748 109 E HN 0.492 nan 8.360 nan 0.000 0.449 113 D N -0.079 120.240 120.400 -0.135 0.000 2.117 113 D HA -0.056 4.584 4.640 0.000 0.000 0.198 113 D C 1.534 177.790 176.300 -0.073 0.000 0.982 113 D CA 1.748 55.699 54.000 -0.082 0.000 0.828 113 D CB -0.324 40.453 40.800 -0.038 0.000 0.967 113 D HN 0.467 nan 8.370 nan 0.000 0.464 114 F N 1.274 121.110 119.950 -0.190 0.000 2.113 114 F HA -0.080 4.447 4.527 0.001 0.000 0.297 114 F C 2.008 177.686 175.800 -0.203 0.000 1.103 114 F CA 1.145 59.036 58.000 -0.181 0.000 1.248 114 F CB -0.397 38.487 39.000 -0.194 0.000 0.999 114 F HN -0.134 nan 8.300 nan 0.000 0.475 115 L N 0.208 121.172 121.223 -0.432 0.000 2.201 115 L HA -0.099 4.241 4.340 0.000 0.000 0.212 115 L C 2.731 179.356 176.870 -0.407 0.000 1.105 115 L CA 0.832 55.350 54.840 -0.537 0.000 0.775 115 L CB -1.121 40.678 42.059 -0.432 0.000 0.913 115 L HN 0.286 nan 8.230 nan 0.000 0.440 116 A N 0.352 122.988 122.820 -0.307 0.000 2.024 116 A HA -0.121 4.199 4.320 0.000 0.000 0.220 116 A C 2.248 179.703 177.584 -0.215 0.000 1.164 116 A CA 1.649 53.562 52.037 -0.207 0.000 0.643 116 A CB -0.905 18.008 19.000 -0.144 0.000 0.806 116 A HN 0.441 nan 8.150 nan 0.000 0.451 117 G N -1.665 106.958 108.800 -0.294 0.000 2.985 117 G HA2 0.120 4.080 3.960 0.000 0.000 0.209 117 G HA3 0.120 4.080 3.960 0.000 0.000 0.209 117 G C 0.928 175.644 174.900 -0.305 0.000 1.165 117 G CA 0.131 45.072 45.100 -0.265 0.000 0.776 117 G HN 0.323 nan 8.290 nan 0.000 0.541 118 K N 0.246 120.421 120.400 -0.375 0.000 2.537 118 K HA 0.268 4.588 4.320 0.000 0.000 0.206 118 K C 1.113 177.586 176.600 -0.212 0.000 1.041 118 K CA 0.056 56.148 56.287 -0.325 0.000 1.090 118 K CB 0.898 33.117 32.500 -0.468 0.000 0.833 118 K HN 0.251 nan 8.250 nan 0.000 0.493 119 G N 0.989 109.687 108.800 -0.170 0.000 2.147 119 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 119 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 119 G C -0.107 174.735 174.900 -0.096 0.000 1.005 119 G CA 0.109 45.142 45.100 -0.111 0.000 0.713 119 G HN 0.114 nan 8.290 nan 0.000 0.515 120 V N 0.388 120.230 119.914 -0.121 0.000 2.417 120 V HA 0.437 4.557 4.120 0.000 0.000 0.291 120 V C 0.316 176.381 176.094 -0.049 0.000 1.024 120 V CA -0.637 61.618 62.300 -0.075 0.000 0.861 120 V CB 1.772 33.536 31.823 -0.099 0.000 0.985 120 V HN 0.402 nan 8.190 nan 0.000 0.436 121 D N 3.436 123.838 120.400 0.004 0.000 2.401 121 D HA 0.045 4.685 4.640 0.000 0.000 0.254 121 D C 1.201 177.537 176.300 0.059 0.000 1.192 121 D CA 0.275 54.286 54.000 0.019 0.000 0.885 121 D CB 0.854 41.673 40.800 0.030 0.000 1.147 121 D HN 0.611 nan 8.370 nan 0.000 0.478 122 K N 2.981 123.396 120.400 0.026 0.000 2.026 122 K HA -0.178 4.142 4.320 0.000 0.000 0.208 122 K C 1.249 177.918 176.600 0.115 0.000 1.048 122 K CA 1.056 57.372 56.287 0.049 0.000 0.929 122 K CB 0.185 32.684 32.500 -0.001 0.000 0.713 122 K HN 0.423 nan 8.250 nan 0.000 0.439 123 E N 1.020 121.266 120.200 0.076 0.000 2.072 123 E HA -0.143 4.208 4.350 0.000 0.000 0.191 123 E C 1.895 178.547 176.600 0.088 0.000 0.985 123 E CA 1.190 57.634 56.400 0.074 0.000 0.801 123 E CB 0.002 29.729 29.700 0.045 0.000 0.750 123 E HN 0.365 nan 8.360 nan 0.000 0.452 124 K N -0.107 120.346 120.400 0.088 0.000 2.097 124 K HA -0.099 4.221 4.320 0.000 0.000 0.205 124 K C 2.081 178.743 176.600 0.103 0.000 1.050 124 K CA 0.816 57.150 56.287 0.078 0.000 0.938 124 K CB -0.251 32.287 32.500 0.063 0.000 0.718 124 K HN 0.042 nan 8.250 nan 0.000 0.442 125 F N 1.832 121.799 119.950 0.028 0.000 2.075 125 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 125 F C 1.811 177.662 175.800 0.085 0.000 1.113 125 F CA 1.355 59.385 58.000 0.050 0.000 1.218 125 F CB -0.121 38.891 39.000 0.021 0.000 0.984 125 F HN -0.122 nan 8.300 nan 0.000 0.472 126 L N -0.756 120.619 121.223 0.254 0.000 2.046 126 L HA -0.226 4.114 4.340 0.000 0.000 0.208 126 L C 2.560 179.477 176.870 0.079 0.000 1.077 126 L CA 1.386 56.327 54.840 0.167 0.000 0.747 126 L CB -0.966 41.186 42.059 0.154 0.000 0.896 126 L HN 0.085 nan 8.230 nan 0.000 0.432 127 S N -0.708 115.027 115.700 0.058 0.000 2.359 127 S HA -0.189 4.281 4.470 0.000 0.000 0.224 127 S C 2.009 176.613 174.600 0.007 0.000 1.035 127 S CA 1.953 60.175 58.200 0.036 0.000 1.018 127 S CB -0.306 62.913 63.200 0.032 0.000 0.876 127 S HN 0.459 nan 8.310 nan 0.000 0.448 128 T N 0.577 115.108 114.554 -0.038 0.000 2.737 128 T HA -0.089 4.261 4.350 0.000 0.000 0.265 128 T C 1.575 176.212 174.700 -0.106 0.000 1.038 128 T CA 1.314 63.365 62.100 -0.082 0.000 1.144 128 T CB -0.515 68.278 68.868 -0.126 0.000 0.866 128 T HN 0.469 nan 8.240 nan 0.000 0.434 129 Y N 2.490 122.595 120.300 -0.325 0.000 2.207 129 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 129 Y C 1.864 177.699 175.900 -0.108 0.000 1.156 129 Y CA 1.197 59.119 58.100 -0.296 0.000 1.182 129 Y CB -0.243 37.959 38.460 -0.430 0.000 0.979 129 Y HN 0.128 nan 8.280 nan 0.000 0.521 130 N N 0.334 119.105 118.700 0.118 0.000 2.322 130 N HA 0.016 4.756 4.740 0.000 0.000 0.194 130 N C 0.013 175.547 175.510 0.039 0.000 1.126 130 N CA 0.697 53.807 53.050 0.099 0.000 0.845 130 N CB -0.138 38.425 38.487 0.127 0.000 0.976 130 N HN 0.273 nan 8.380 nan 0.000 0.475 131 S N -0.269 115.440 115.700 0.014 0.000 2.580 131 S HA 0.136 4.606 4.470 0.000 0.000 0.274 131 S C 1.147 175.818 174.600 0.119 0.000 1.329 131 S CA -0.650 57.582 58.200 0.053 0.000 1.036 131 S CB 0.903 64.118 63.200 0.026 0.000 0.919 131 S HN 0.054 nan 8.310 nan 0.000 0.515 132 F N 2.483 122.413 119.950 -0.034 0.000 2.126 132 F HA -0.063 4.464 4.527 0.000 0.000 0.299 132 F C 2.475 178.251 175.800 -0.041 0.000 1.096 132 F CA 0.987 58.967 58.000 -0.033 0.000 1.255 132 F CB -1.501 37.486 39.000 -0.021 0.000 0.997 132 F HN 0.813 nan 8.300 nan 0.000 0.479 133 A N 0.777 123.624 122.820 0.045 0.000 1.917 133 A HA -0.212 4.108 4.320 0.000 0.000 0.219 133 A C 2.297 179.851 177.584 -0.051 0.000 1.182 133 A CA 1.890 53.881 52.037 -0.078 0.000 0.633 133 A CB -1.047 17.915 19.000 -0.064 0.000 0.819 133 A HN 0.362 nan 8.150 nan 0.000 0.448 134 I N -0.287 120.263 120.570 -0.032 0.000 2.394 134 I HA -0.183 3.987 4.170 0.000 0.000 0.251 134 I C 2.172 178.260 176.117 -0.049 0.000 1.136 134 I CA 1.434 62.692 61.300 -0.070 0.000 1.425 134 I CB -0.988 36.929 38.000 -0.139 0.000 1.079 134 I HN 0.413 nan 8.210 nan 0.000 0.425 135 K N 0.577 120.985 120.400 0.013 0.000 2.057 135 K HA -0.134 4.186 4.320 0.000 0.000 0.207 135 K C 2.157 178.777 176.600 0.032 0.000 1.049 135 K CA 1.471 57.786 56.287 0.047 0.000 0.931 135 K CB -0.482 32.112 32.500 0.156 0.000 0.714 135 K HN 0.393 nan 8.250 nan 0.000 0.440 136 G N 1.475 110.277 108.800 0.003 0.000 2.418 136 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 136 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 136 G C 0.712 175.591 174.900 -0.036 0.000 1.158 136 G CA 0.401 45.475 45.100 -0.044 0.000 0.771 136 G HN 0.306 nan 8.290 nan 0.000 0.545 140 K N 1.358 121.751 120.400 -0.011 0.000 2.057 140 K HA 0.165 4.485 4.320 0.000 0.000 0.207 140 K C 1.818 178.411 176.600 -0.012 0.000 1.049 140 K CA 2.038 58.315 56.287 -0.017 0.000 0.931 140 K CB -0.593 31.897 32.500 -0.016 0.000 0.714 140 K HN 0.212 nan 8.250 nan 0.000 0.440 141 A N 0.748 123.573 122.820 0.007 0.000 1.930 141 A HA -0.141 4.180 4.320 0.000 0.000 0.217 141 A C 1.920 179.520 177.584 0.027 0.000 1.175 141 A CA 1.677 53.730 52.037 0.026 0.000 0.627 141 A CB -0.398 18.626 19.000 0.041 0.000 0.815 141 A HN 0.372 nan 8.150 nan 0.000 0.443 142 K N -0.067 120.347 120.400 0.024 0.000 2.026 142 K HA -0.128 4.192 4.320 0.000 0.000 0.208 142 K C 2.054 178.656 176.600 0.003 0.000 1.048 142 K CA 1.667 57.975 56.287 0.035 0.000 0.929 142 K CB -0.181 32.334 32.500 0.025 0.000 0.713 142 K HN 0.393 nan 8.250 nan 0.000 0.439 143 K N 0.868 121.251 120.400 -0.028 0.000 2.097 143 K HA -0.093 4.227 4.320 0.000 0.000 0.206 143 K C 2.133 178.655 176.600 -0.130 0.000 1.049 143 K CA 1.043 57.292 56.287 -0.063 0.000 0.933 143 K CB -0.112 32.352 32.500 -0.059 0.000 0.717 143 K HN 0.074 nan 8.250 nan 0.000 0.442 144 L N 0.993 122.122 121.223 -0.157 0.000 2.017 144 L HA -0.127 4.213 4.340 0.000 0.000 0.208 144 L C 1.514 178.130 176.870 -0.424 0.000 1.073 144 L CA 0.456 55.072 54.840 -0.372 0.000 0.745 144 L CB -0.568 41.346 42.059 -0.242 0.000 0.894 144 L HN 0.157 nan 8.230 nan 0.000 0.432 148 Y N 1.710 122.030 120.300 0.033 0.000 2.561 148 Y HA 0.195 4.745 4.550 -0.000 0.000 0.291 148 Y C 0.964 176.889 175.900 0.042 0.000 1.141 148 Y CA 0.954 59.078 58.100 0.041 0.000 1.303 148 Y CB -0.343 38.150 38.460 0.053 0.000 1.015 148 Y HN 0.548 nan 8.280 nan 0.000 0.547 149 Q N -0.551 119.340 119.800 0.151 0.000 2.468 149 Q HA -0.160 4.180 4.340 0.000 0.000 0.289 149 Q C -0.652 175.405 176.000 0.096 0.000 1.299 149 Q CA 0.219 56.071 55.803 0.083 0.000 0.838 149 Q CB -2.151 26.625 28.738 0.063 0.000 1.195 149 Q HN 0.117 nan 8.270 nan 0.000 0.456 150 V N 0.705 120.707 119.914 0.147 0.000 2.614 150 V HA 0.117 4.238 4.120 0.000 0.000 0.291 150 V C 1.593 177.722 176.094 0.058 0.000 1.049 150 V CA 1.095 63.504 62.300 0.181 0.000 1.038 150 V CB 1.353 33.386 31.823 0.350 0.000 0.980 150 V HN 0.586 nan 8.190 nan 0.000 0.481 151 T N 0.124 114.719 114.554 0.067 0.000 2.971 151 T HA 0.470 4.820 4.350 0.000 0.000 0.252 151 T C 0.596 175.349 174.700 0.088 0.000 1.022 151 T CA 0.435 62.508 62.100 -0.045 0.000 0.980 151 T CB 0.628 69.483 68.868 -0.021 0.000 1.044 151 T HN 0.985 nan 8.240 nan 0.000 0.501 152 G N 0.793 109.770 108.800 0.296 0.000 2.682 152 G HA2 0.633 4.593 3.960 0.000 0.000 0.303 152 G HA3 0.633 4.593 3.960 0.000 0.000 0.303 152 G C -1.675 173.475 174.900 0.416 0.000 1.341 152 G CA -0.200 45.137 45.100 0.396 0.000 0.784 152 G HN 0.956 nan 8.290 nan 0.000 0.497 153 V N -3.198 116.938 119.914 0.371 0.000 3.178 153 V HA 0.845 4.965 4.120 0.000 0.000 0.302 153 V C -2.863 173.364 176.094 0.222 0.000 1.262 153 V CA -2.162 60.310 62.300 0.287 0.000 1.030 153 V CB 1.990 34.017 31.823 0.340 0.000 1.074 153 V HN 0.743 nan 8.190 nan 0.000 0.438 154 P HA 0.458 nan 4.420 nan 0.000 0.276 154 P C -0.392 176.911 177.300 0.004 0.000 1.230 154 P CA 0.382 63.553 63.100 0.118 0.000 0.776 154 P CB 1.276 33.047 31.700 0.118 0.000 0.888 158 V N 4.340 124.360 119.914 0.177 0.000 2.394 158 V HA 0.517 4.637 4.120 0.000 0.000 0.282 158 V C 0.875 177.074 176.094 0.175 0.000 1.031 158 V CA -0.323 62.131 62.300 0.256 0.000 0.881 158 V CB 1.346 33.413 31.823 0.407 0.000 0.982 158 V HN 1.039 nan 8.190 nan 0.000 0.451 159 N N 3.879 122.654 118.700 0.126 0.000 2.708 159 N HA -0.211 4.529 4.740 0.000 0.000 0.249 159 N C 1.148 176.681 175.510 0.038 0.000 1.097 159 N CA 1.677 54.777 53.050 0.083 0.000 0.710 159 N CB -1.006 37.533 38.487 0.087 0.000 1.032 159 N HN 1.484 nan 8.380 nan 0.000 0.551 160 G N -0.518 108.312 108.800 0.050 0.000 2.187 160 G HA2 -0.378 3.582 3.960 0.000 0.000 0.261 160 G HA3 -0.378 3.582 3.960 0.000 0.000 0.261 160 G C 0.812 175.736 174.900 0.039 0.000 1.000 160 G CA 1.396 46.566 45.100 0.117 0.000 0.718 160 G HN 0.822 nan 8.290 nan 0.000 0.519 161 K N -2.151 118.193 120.400 -0.093 0.000 2.548 161 K HA 0.275 4.595 4.320 0.000 0.000 0.209 161 K C -0.158 176.230 176.600 -0.352 0.000 1.420 161 K CA -0.200 55.911 56.287 -0.293 0.000 0.985 161 K CB 0.860 33.035 32.500 -0.542 0.000 1.249 161 K HN 0.282 nan 8.250 nan 0.000 0.557 162 Y N 2.124 122.499 120.300 0.125 0.000 2.331 162 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 162 Y C -0.495 175.557 175.900 0.254 0.000 0.960 162 Y CA -1.046 57.177 58.100 0.204 0.000 1.130 162 Y CB 1.885 40.409 38.460 0.107 0.000 1.164 162 Y HN -0.045 nan 8.280 nan 0.000 0.458 163 R N 4.482 125.231 120.500 0.415 0.000 2.514 163 R HA 0.738 5.078 4.340 0.000 0.000 0.301 163 R C -1.731 174.809 176.300 0.400 0.000 0.962 163 R CA -0.542 55.702 56.100 0.239 0.000 0.882 163 R CB 0.872 31.256 30.300 0.139 0.000 1.143 163 R HN 0.664 nan 8.270 nan 0.000 0.452 164 F N 0.528 120.529 119.950 0.085 0.000 2.713 164 F HA 0.550 5.077 4.527 0.000 0.000 0.311 164 F C -1.597 174.209 175.800 0.010 0.000 1.141 164 F CA -1.307 56.730 58.000 0.061 0.000 0.939 164 F CB 1.139 40.174 39.000 0.058 0.000 1.325 164 F HN 0.551 nan 8.300 nan 0.000 0.453 165 D N -0.190 120.276 120.400 0.111 0.000 2.744 165 D HA 0.415 5.055 4.640 0.000 0.000 0.304 165 D C 0.411 176.681 176.300 -0.050 0.000 1.179 165 D CA -0.695 53.276 54.000 -0.048 0.000 1.024 165 D CB 0.762 41.538 40.800 -0.039 0.000 1.453 165 D HN 0.525 nan 8.370 nan 0.000 0.529 166 I N 0.039 120.494 120.570 -0.192 0.000 2.252 166 I HA -0.016 4.154 4.170 0.000 0.000 0.245 166 I C 2.358 178.404 176.117 -0.118 0.000 1.102 166 I CA 1.656 62.818 61.300 -0.229 0.000 1.385 166 I CB -0.519 37.256 38.000 -0.376 0.000 1.064 166 I HN 0.634 nan 8.210 nan 0.000 0.414 167 G N 0.760 109.502 108.800 -0.098 0.000 2.418 167 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 167 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 167 G C 1.829 176.723 174.900 -0.012 0.000 1.158 167 G CA 1.132 46.197 45.100 -0.058 0.000 0.771 167 G HN 0.504 nan 8.290 nan 0.000 0.545 168 S N 1.005 116.717 115.700 0.020 0.000 2.383 168 S HA 0.214 4.684 4.470 0.000 0.000 0.227 168 S C 2.535 177.174 174.600 0.064 0.000 1.026 168 S CA 1.435 59.667 58.200 0.053 0.000 0.981 168 S CB -0.341 62.915 63.200 0.093 0.000 0.818 168 S HN 0.557 nan 8.310 nan 0.000 0.472 169 A N 1.074 123.935 122.820 0.068 0.000 2.016 169 A HA 0.506 4.826 4.320 0.000 0.000 0.217 169 A C 1.883 179.496 177.584 0.048 0.000 1.162 169 A CA 0.938 53.017 52.037 0.069 0.000 0.662 169 A CB -1.079 17.963 19.000 0.071 0.000 0.812 169 A HN 1.646 nan 8.150 nan 0.000 0.450 170 G N -2.973 105.833 108.800 0.011 0.000 2.135 170 G HA2 0.411 4.371 3.960 0.000 0.000 0.183 170 G HA3 0.411 4.371 3.960 0.000 0.000 0.183 170 G C 0.860 175.748 174.900 -0.019 0.000 1.004 170 G CA 0.261 45.359 45.100 -0.004 0.000 0.677 170 G HN 2.293 nan 8.290 nan 0.000 0.512 171 G N -1.591 107.187 108.800 -0.037 0.000 2.359 171 G HA2 0.559 4.519 3.960 0.000 0.000 0.314 171 G HA3 0.559 4.519 3.960 0.000 0.000 0.314 171 G C -1.565 173.314 174.900 -0.035 0.000 1.364 171 G CA 0.318 45.392 45.100 -0.043 0.000 0.978 171 G HN 0.301 nan 8.290 nan 0.000 0.615 172 P HA -0.019 nan 4.420 nan 0.000 0.214 172 P C 1.357 178.736 177.300 0.131 0.000 1.162 172 P CA 1.695 64.864 63.100 0.116 0.000 0.879 172 P CB 0.147 31.950 31.700 0.172 0.000 0.786 173 E N -0.124 120.110 120.200 0.057 0.000 2.150 173 E HA -0.175 4.175 4.350 0.000 0.000 0.193 173 E C 1.951 178.561 176.600 0.016 0.000 0.985 173 E CA 0.932 57.346 56.400 0.024 0.000 0.814 173 E CB -0.339 29.369 29.700 0.014 0.000 0.752 173 E HN 0.306 nan 8.360 nan 0.000 0.466 174 E N 0.194 120.407 120.200 0.021 0.000 2.110 174 E HA -0.131 4.219 4.350 0.000 0.000 0.193 174 E C 2.044 178.660 176.600 0.027 0.000 0.988 174 E CA 1.430 57.849 56.400 0.030 0.000 0.804 174 E CB -0.224 29.494 29.700 0.031 0.000 0.745 174 E HN 0.117 nan 8.360 nan 0.000 0.458 175 T N 0.779 115.351 114.554 0.030 0.000 2.746 175 T HA -0.080 4.270 4.350 0.000 0.000 0.267 175 T C 1.803 176.518 174.700 0.025 0.000 1.039 175 T CA 0.854 62.999 62.100 0.076 0.000 1.142 175 T CB -0.178 68.715 68.868 0.042 0.000 0.866 175 T HN 0.090 nan 8.240 nan 0.000 0.444 176 L N 0.327 121.488 121.223 -0.104 0.000 2.093 176 L HA -0.050 4.290 4.340 0.000 0.000 0.208 176 L C 2.621 179.412 176.870 -0.132 0.000 1.085 176 L CA 1.324 55.932 54.840 -0.388 0.000 0.755 176 L CB -0.488 41.248 42.059 -0.539 0.000 0.904 176 L HN 0.217 nan 8.230 nan 0.000 0.435 177 K N -0.072 120.316 120.400 -0.021 0.000 2.097 177 K HA -0.190 4.130 4.320 0.000 0.000 0.205 177 K C 2.014 178.648 176.600 0.057 0.000 1.050 177 K CA 1.045 57.370 56.287 0.063 0.000 0.938 177 K CB -0.206 32.340 32.500 0.077 0.000 0.718 177 K HN 0.064 nan 8.250 nan 0.000 0.442 178 L N 1.133 122.315 121.223 -0.068 0.000 2.056 178 L HA -0.092 4.248 4.340 0.000 0.000 0.207 178 L C 2.157 178.774 176.870 -0.422 0.000 1.078 178 L CA 1.761 56.376 54.840 -0.374 0.000 0.749 178 L CB -0.787 40.875 42.059 -0.663 0.000 0.901 178 L HN 0.112 nan 8.230 nan 0.000 0.433 179 A N -0.569 122.107 122.820 -0.239 0.000 1.883 179 A HA -0.255 4.065 4.320 0.000 0.000 0.217 179 A C 2.017 179.702 177.584 0.169 0.000 1.186 179 A CA 2.030 54.112 52.037 0.076 0.000 0.624 179 A CB -1.002 18.132 19.000 0.223 0.000 0.822 179 A HN 0.529 nan 8.150 nan 0.000 0.444 180 D N -1.779 118.761 120.400 0.234 0.000 2.123 180 D HA -0.176 4.464 4.640 0.000 0.000 0.196 180 D C 1.680 178.053 176.300 0.122 0.000 0.992 180 D CA 1.735 55.882 54.000 0.246 0.000 0.833 180 D CB -0.479 40.479 40.800 0.263 0.000 0.954 180 D HN 0.657 nan 8.370 nan 0.000 0.455 181 Y N 1.133 121.408 120.300 -0.042 0.000 2.163 181 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 181 Y C 2.081 177.868 175.900 -0.187 0.000 1.136 181 Y CA 1.322 59.370 58.100 -0.086 0.000 1.147 181 Y CB -0.406 38.018 38.460 -0.060 0.000 0.987 181 Y HN -0.081 nan 8.280 nan 0.000 0.509 182 L N -0.370 120.597 121.223 -0.426 0.000 2.093 182 L HA -0.176 4.164 4.340 0.000 0.000 0.208 182 L C 2.427 179.134 176.870 -0.271 0.000 1.085 182 L CA 1.144 55.626 54.840 -0.597 0.000 0.755 182 L CB -0.505 41.184 42.059 -0.616 0.000 0.904 182 L HN 0.269 nan 8.230 nan 0.000 0.435 183 I N -0.017 120.506 120.570 -0.078 0.000 2.163 183 I HA -0.296 3.874 4.170 0.000 0.000 0.243 183 I C 2.647 178.736 176.117 -0.046 0.000 1.085 183 I CA 1.353 62.663 61.300 0.016 0.000 1.347 183 I CB -0.191 37.871 38.000 0.105 0.000 1.044 183 I HN 0.262 nan 8.210 nan 0.000 0.408 184 E N 1.524 121.668 120.200 -0.093 0.000 2.110 184 E HA -0.266 4.084 4.350 0.000 0.000 0.193 184 E C 2.067 178.573 176.600 -0.156 0.000 0.988 184 E CA 1.521 57.863 56.400 -0.096 0.000 0.804 184 E CB -0.163 29.496 29.700 -0.069 0.000 0.745 184 E HN 0.278 nan 8.360 nan 0.000 0.458 185 K N 0.073 120.287 120.400 -0.311 0.000 2.032 185 K HA -0.191 4.129 4.320 0.000 0.000 0.209 185 K C 1.900 178.431 176.600 -0.114 0.000 1.048 185 K CA 1.603 57.711 56.287 -0.299 0.000 0.927 185 K CB -0.036 32.140 32.500 -0.541 0.000 0.712 185 K HN 0.058 nan 8.250 nan 0.000 0.441 186 E N 0.457 120.622 120.200 -0.059 0.000 2.072 186 E HA -0.194 4.156 4.350 0.000 0.000 0.191 186 E C 2.098 178.704 176.600 0.009 0.000 0.985 186 E CA 0.893 57.308 56.400 0.026 0.000 0.801 186 E CB -0.166 29.581 29.700 0.078 0.000 0.750 186 E HN 0.348 nan 8.360 nan 0.000 0.452 187 R N 0.704 121.199 120.500 -0.007 0.000 2.073 187 R HA -0.115 4.226 4.340 0.000 0.000 0.234 187 R C 2.236 178.533 176.300 -0.005 0.000 1.134 187 R CA 1.529 57.628 56.100 -0.002 0.000 0.952 187 R CB -0.196 30.101 30.300 -0.006 0.000 0.850 187 R HN 0.123 nan 8.270 nan 0.000 0.433 188 A N 0.657 123.466 122.820 -0.019 0.000 1.902 188 A HA -0.079 4.241 4.320 0.000 0.000 0.217 188 A C 2.345 179.928 177.584 -0.003 0.000 1.181 188 A CA 1.629 53.658 52.037 -0.013 0.000 0.623 188 A CB -0.730 18.256 19.000 -0.023 0.000 0.818 188 A HN 0.558 nan 8.150 nan 0.000 0.443 189 A N -0.328 122.491 122.820 -0.001 0.000 1.972 189 A HA 0.203 4.523 4.320 0.000 0.000 0.219 189 A C 2.330 179.923 177.584 0.014 0.000 1.169 189 A CA 1.840 53.884 52.037 0.012 0.000 0.635 189 A CB -0.727 18.287 19.000 0.023 0.000 0.810 189 A HN 1.055 nan 8.150 nan 0.000 0.446 190 A N -0.944 121.883 122.820 0.013 0.000 2.169 190 A HA 0.073 4.394 4.320 0.000 0.000 0.212 190 A C 1.947 179.536 177.584 0.010 0.000 1.153 190 A CA 1.243 53.287 52.037 0.013 0.000 0.756 190 A CB -0.178 18.831 19.000 0.015 0.000 0.813 190 A HN 0.509 nan 8.150 nan 0.000 0.471 191 K N -0.015 120.389 120.400 0.008 0.000 2.284 191 K HA 0.086 4.406 4.320 0.000 0.000 0.198 191 K C 0.568 177.172 176.600 0.007 0.000 1.048 191 K CA 0.032 56.323 56.287 0.007 0.000 0.987 191 K CB 0.116 32.619 32.500 0.005 0.000 0.800 191 K HN 0.342 nan 8.250 nan 0.000 0.486 192 K N 0.000 120.405 120.400 0.009 0.000 2.780 192 K HA 0.000 4.320 4.320 0.000 0.000 0.191 192 K CA 0.000 56.293 56.287 0.010 0.000 0.838 192 K CB 0.000 32.507 32.500 0.012 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543