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 1qin_1_A DATA FIRST_RESID 8 DATA SEQUENCE GGLTDEAALS CCSDADPSTK DFLLQQTMLR VKDPKKSLDF YTRVLGMTLI DATA SEQUENCE QKCDFPIMKF SLYFLAYEDK NDIPKEKDEK IAWALSRKAT LELTHNWGTE DATA SEQUENCE DDETQSYHNG NSDPRGFGHI GIAVPDVYSA CKRFEELGVK FVKKPDDGKM DATA SEQUENCE KGLAFIQDPD GYWIEILNPN KMATLM 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 8 G C 0.000 174.906 174.900 0.009 0.000 0.946 8 G CA 0.000 45.106 45.100 0.009 0.000 0.502 9 G N -1.446 107.360 108.800 0.011 0.000 2.671 9 G HA2 0.603 4.564 3.960 0.002 0.000 0.275 9 G HA3 0.603 4.564 3.960 0.002 0.000 0.275 9 G C -0.035 174.871 174.900 0.009 0.000 1.368 9 G CA -0.992 44.114 45.100 0.010 0.000 1.044 9 G HN 0.660 nan 8.290 nan 0.000 0.543 10 L N 0.850 122.079 121.223 0.009 0.000 2.439 10 L HA 0.256 4.597 4.340 0.002 0.000 0.269 10 L C 1.414 178.290 176.870 0.009 0.000 1.179 10 L CA -0.563 54.282 54.840 0.008 0.000 0.828 10 L CB 0.840 42.904 42.059 0.008 0.000 1.106 10 L HN 0.700 nan 8.230 nan 0.000 0.467 11 T N -2.505 112.054 114.554 0.008 0.000 2.788 11 T HA 0.076 4.428 4.350 0.002 0.000 0.287 11 T C 0.695 175.400 174.700 0.008 0.000 1.007 11 T CA -0.809 61.296 62.100 0.008 0.000 1.005 11 T CB 1.080 69.952 68.868 0.007 0.000 1.012 11 T HN 0.488 nan 8.240 nan 0.000 0.530 12 D N 0.790 121.195 120.400 0.008 0.000 2.104 12 D HA -0.080 4.561 4.640 0.002 0.000 0.194 12 D C 2.041 178.345 176.300 0.007 0.000 0.994 12 D CA 1.507 55.512 54.000 0.008 0.000 0.830 12 D CB -0.281 40.524 40.800 0.008 0.000 0.959 12 D HN 0.765 nan 8.370 nan 0.000 0.452 13 E N 0.907 121.111 120.200 0.006 0.000 2.058 13 E HA -0.110 4.241 4.350 0.002 0.000 0.194 13 E C 2.062 178.665 176.600 0.005 0.000 0.997 13 E CA 1.374 57.777 56.400 0.005 0.000 0.801 13 E CB -0.388 29.315 29.700 0.004 0.000 0.746 13 E HN 0.261 nan 8.360 nan 0.000 0.450 14 A N 1.069 123.892 122.820 0.005 0.000 1.933 14 A HA -0.047 4.275 4.320 0.002 0.000 0.218 14 A C 2.374 179.961 177.584 0.005 0.000 1.175 14 A CA 1.761 53.801 52.037 0.005 0.000 0.628 14 A CB -0.849 18.154 19.000 0.005 0.000 0.814 14 A HN 0.285 nan 8.150 nan 0.000 0.444 15 A N -0.118 122.705 122.820 0.006 0.000 1.877 15 A HA -0.057 4.265 4.320 0.002 0.000 0.216 15 A C 2.144 179.731 177.584 0.005 0.000 1.186 15 A CA 1.504 53.545 52.037 0.006 0.000 0.620 15 A CB -0.647 18.358 19.000 0.008 0.000 0.822 15 A HN 0.467 nan 8.150 nan 0.000 0.443 16 L N -0.456 120.770 121.223 0.005 0.000 2.131 16 L HA -0.150 4.192 4.340 0.002 0.000 0.210 16 L C 2.825 179.697 176.870 0.003 0.000 1.092 16 L CA 1.406 56.248 54.840 0.004 0.000 0.759 16 L CB -0.350 41.711 42.059 0.004 0.000 0.903 16 L HN 0.502 nan 8.230 nan 0.000 0.435 17 S N -1.119 114.583 115.700 0.003 0.000 2.447 17 S HA -0.158 4.313 4.470 0.002 0.000 0.233 17 S C 1.806 176.406 174.600 0.001 0.000 1.006 17 S CA 1.026 59.227 58.200 0.002 0.000 0.957 17 S CB -0.249 62.952 63.200 0.002 0.000 0.773 17 S HN 0.545 nan 8.310 nan 0.000 0.507 18 C N 1.178 120.479 119.300 0.002 0.000 2.696 18 C HA 0.434 4.895 4.460 0.002 0.000 0.264 18 C C 0.984 175.975 174.990 0.002 0.000 1.288 18 C CA -1.149 57.871 59.018 0.002 0.000 1.717 18 C CB -1.703 26.040 27.740 0.004 0.000 1.893 18 C HN 0.555 nan 8.230 nan 0.000 0.577 19 C N 1.770 121.071 119.300 0.001 0.000 2.350 19 C HA 0.591 5.052 4.460 0.002 0.000 0.348 19 C C 0.654 175.643 174.990 -0.003 0.000 1.260 19 C CA -0.068 58.950 59.018 0.000 0.000 1.966 19 C CB 0.303 28.044 27.740 0.001 0.000 2.380 19 C HN 0.515 nan 8.230 nan 0.000 0.535 20 S N 1.495 117.192 115.700 -0.005 0.000 2.578 20 S HA 0.378 4.849 4.470 0.002 0.000 0.301 20 S C -0.559 174.033 174.600 -0.014 0.000 1.091 20 S CA -0.595 57.599 58.200 -0.009 0.000 1.032 20 S CB 0.857 64.051 63.200 -0.010 0.000 1.064 20 S HN 0.705 nan 8.310 nan 0.000 0.508 21 D N 1.744 122.134 120.400 -0.017 0.000 2.382 21 D HA 0.293 4.934 4.640 0.002 0.000 0.240 21 D C 0.147 176.427 176.300 -0.033 0.000 1.146 21 D CA 0.064 54.051 54.000 -0.022 0.000 0.897 21 D CB 0.638 41.425 40.800 -0.021 0.000 1.197 21 D HN 0.607 nan 8.370 nan 0.000 0.432 22 A N 1.808 124.602 122.820 -0.043 0.000 2.451 22 A HA 0.013 4.334 4.320 0.002 0.000 0.266 22 A C 0.531 178.066 177.584 -0.081 0.000 1.119 22 A CA -0.277 51.719 52.037 -0.068 0.000 0.786 22 A CB 0.121 19.075 19.000 -0.077 0.000 1.061 22 A HN 0.491 nan 8.150 nan 0.000 0.503 23 D N 3.367 123.710 120.400 -0.095 0.000 2.443 23 D HA 0.053 4.694 4.640 0.002 0.000 0.239 23 D C -1.388 174.835 176.300 -0.128 0.000 1.136 23 D CA -1.122 52.821 54.000 -0.095 0.000 0.879 23 D CB 1.034 41.778 40.800 -0.094 0.000 1.195 23 D HN 0.221 nan 8.370 nan 0.000 0.443 24 P HA -0.133 nan 4.420 nan 0.000 0.219 24 P C 1.143 178.369 177.300 -0.124 0.000 1.146 24 P CA 0.976 64.020 63.100 -0.094 0.000 0.808 24 P CB 0.021 31.686 31.700 -0.058 0.000 0.779 25 S N -2.002 113.617 115.700 -0.135 0.000 2.607 25 S HA -0.037 4.435 4.470 0.002 0.000 0.224 25 S C 1.413 175.800 174.600 -0.355 0.000 0.969 25 S CA 1.136 59.252 58.200 -0.140 0.000 0.927 25 S CB -1.465 61.695 63.200 -0.067 0.000 0.772 25 S HN 0.301 nan 8.310 nan 0.000 0.533 26 T N -0.957 113.244 114.554 -0.588 0.000 3.085 26 T HA 0.264 4.616 4.350 0.002 0.000 0.264 26 T C 1.369 175.641 174.700 -0.714 0.000 1.019 26 T CA -0.080 61.217 62.100 -1.337 0.000 0.910 26 T CB -0.077 68.154 68.868 -1.061 0.000 1.059 26 T HN 0.607 nan 8.240 nan 0.000 0.542 27 K N 1.257 121.464 120.400 -0.322 0.000 2.211 27 K HA -0.118 4.203 4.320 0.002 0.000 0.204 27 K C 0.679 177.252 176.600 -0.044 0.000 1.047 27 K CA 1.696 57.899 56.287 -0.141 0.000 0.935 27 K CB -0.202 32.248 32.500 -0.083 0.000 0.728 27 K HN 0.171 nan 8.250 nan 0.000 0.452 28 D N -0.149 120.271 120.400 0.033 0.000 2.368 28 D HA 0.128 4.769 4.640 0.002 0.000 0.218 28 D C -0.434 176.019 176.300 0.255 0.000 1.112 28 D CA -0.161 53.911 54.000 0.120 0.000 0.834 28 D CB 0.021 40.886 40.800 0.109 0.000 0.953 28 D HN 0.010 nan 8.370 nan 0.000 0.505 29 F N 1.473 121.419 119.950 -0.008 0.000 2.506 29 F HA 0.257 4.789 4.527 0.008 0.000 0.351 29 F C 0.776 176.570 175.800 -0.011 0.000 1.136 29 F CA -1.023 56.971 58.000 -0.010 0.000 1.298 29 F CB 0.060 39.056 39.000 -0.008 0.000 1.145 29 F HN -0.169 nan 8.300 nan 0.000 0.593 30 L N 1.651 122.953 121.223 0.131 0.000 2.434 30 L HA 0.641 4.983 4.340 0.002 0.000 0.260 30 L C -1.399 175.488 176.870 0.027 0.000 0.983 30 L CA -1.167 53.712 54.840 0.065 0.000 0.820 30 L CB 1.633 43.709 42.059 0.028 0.000 1.361 30 L HN 0.299 nan 8.230 nan 0.000 0.410 31 L N 2.414 123.654 121.223 0.029 0.000 2.312 31 L HA 0.372 4.713 4.340 0.002 0.000 0.287 31 L C 1.088 177.961 176.870 0.004 0.000 1.091 31 L CA 0.735 55.585 54.840 0.017 0.000 0.846 31 L CB 0.343 42.420 42.059 0.029 0.000 1.219 31 L HN 0.929 nan 8.230 nan 0.000 0.439 32 Q N 3.076 122.871 119.800 -0.009 0.000 2.204 32 Q HA 0.059 4.401 4.340 0.002 0.000 0.198 32 Q C -0.334 175.677 176.000 0.018 0.000 0.946 32 Q CA 0.925 56.719 55.803 -0.014 0.000 0.859 32 Q CB 0.556 29.274 28.738 -0.035 0.000 0.946 32 Q HN 0.869 nan 8.270 nan 0.000 0.474 33 Q N -1.585 118.229 119.800 0.023 0.000 2.534 33 Q HA 0.543 4.884 4.340 0.002 0.000 0.290 33 Q C -1.439 174.548 176.000 -0.021 0.000 0.991 33 Q CA -0.809 55.014 55.803 0.033 0.000 0.783 33 Q CB 1.520 30.327 28.738 0.116 0.000 1.470 33 Q HN -0.216 nan 8.270 nan 0.000 0.406 34 T N 2.145 116.659 114.554 -0.066 0.000 2.841 34 T HA 0.492 4.843 4.350 0.002 0.000 0.285 34 T C -0.997 173.570 174.700 -0.222 0.000 0.991 34 T CA -0.639 61.388 62.100 -0.122 0.000 0.966 34 T CB 1.222 70.039 68.868 -0.084 0.000 0.962 34 T HN 0.547 nan 8.240 nan 0.000 0.438 35 M N 5.070 124.506 119.600 -0.272 0.000 2.268 35 M HA 0.572 5.053 4.480 0.002 0.000 0.344 35 M C -1.917 174.116 176.300 -0.446 0.000 1.106 35 M CA -0.879 54.222 55.300 -0.331 0.000 1.010 35 M CB 0.511 32.946 32.600 -0.275 0.000 1.649 35 M HN 0.588 nan 8.290 nan 0.000 0.443 36 L N 4.743 125.678 121.223 -0.480 0.000 2.386 36 L HA 0.583 4.924 4.340 0.002 0.000 0.271 36 L C -0.157 176.460 176.870 -0.421 0.000 0.993 36 L CA -0.874 53.598 54.840 -0.612 0.000 0.819 36 L CB 2.352 43.883 42.059 -0.880 0.000 1.294 36 L HN 0.683 nan 8.230 nan 0.000 0.414 37 R N 1.686 121.922 120.500 -0.440 0.000 2.357 37 R HA 0.554 4.895 4.340 0.002 0.000 0.296 37 R C -0.735 175.333 176.300 -0.386 0.000 1.052 37 R CA -0.538 55.235 56.100 -0.545 0.000 0.988 37 R CB 1.647 31.286 30.300 -1.102 0.000 1.025 37 R HN 0.479 nan 8.270 nan 0.000 0.469 38 V N -0.222 119.666 119.914 -0.043 0.000 2.656 38 V HA 0.297 4.418 4.120 0.002 0.000 0.307 38 V C 0.834 177.189 176.094 0.435 0.000 1.051 38 V CA -0.950 61.489 62.300 0.233 0.000 0.893 38 V CB 1.972 33.895 31.823 0.165 0.000 0.999 38 V HN 0.828 nan 8.190 nan 0.000 0.426 39 K N 1.818 122.487 120.400 0.450 0.000 2.057 39 K HA -0.045 4.276 4.320 0.002 0.000 0.206 39 K C 0.238 176.958 176.600 0.200 0.000 1.050 39 K CA 1.744 58.231 56.287 0.332 0.000 0.935 39 K CB 0.232 32.821 32.500 0.147 0.000 0.715 39 K HN 0.909 nan 8.250 nan 0.000 0.439 40 D N -0.554 119.889 120.400 0.071 0.000 2.476 40 D HA 0.151 4.793 4.640 0.002 0.000 0.251 40 D C -2.111 174.104 176.300 -0.142 0.000 1.291 40 D CA -2.202 51.757 54.000 -0.069 0.000 0.939 40 D CB 2.011 42.796 40.800 -0.025 0.000 1.221 40 D HN -0.076 nan 8.370 nan 0.000 0.567 41 P HA -0.105 nan 4.420 nan 0.000 0.221 41 P C 1.040 178.180 177.300 -0.267 0.000 1.150 41 P CA 0.678 63.568 63.100 -0.350 0.000 0.800 41 P CB 0.744 32.117 31.700 -0.546 0.000 0.787 42 K N 0.656 120.943 120.400 -0.188 0.000 2.026 42 K HA -0.125 4.197 4.320 0.002 0.000 0.208 42 K C 2.240 178.804 176.600 -0.059 0.000 1.048 42 K CA 1.481 57.702 56.287 -0.109 0.000 0.929 42 K CB -0.232 32.225 32.500 -0.072 0.000 0.713 42 K HN 0.194 nan 8.250 nan 0.000 0.439 43 K N 0.511 120.886 120.400 -0.043 0.000 2.057 43 K HA -0.048 4.273 4.320 0.002 0.000 0.206 43 K C 2.375 178.997 176.600 0.037 0.000 1.050 43 K CA 1.341 57.626 56.287 -0.003 0.000 0.935 43 K CB -0.048 32.444 32.500 -0.012 0.000 0.715 43 K HN -0.007 nan 8.250 nan 0.000 0.439 44 S N 1.623 117.345 115.700 0.036 0.000 2.356 44 S HA -0.080 4.391 4.470 0.002 0.000 0.223 44 S C 1.984 176.716 174.600 0.221 0.000 1.032 44 S CA 1.032 59.328 58.200 0.159 0.000 1.005 44 S CB -0.242 63.045 63.200 0.144 0.000 0.867 44 S HN 0.178 nan 8.310 nan 0.000 0.449 45 L N 1.179 122.428 121.223 0.045 0.000 2.046 45 L HA -0.183 4.159 4.340 0.002 0.000 0.208 45 L C 2.448 179.363 176.870 0.075 0.000 1.077 45 L CA 1.676 56.536 54.840 0.034 0.000 0.747 45 L CB -0.627 41.375 42.059 -0.095 0.000 0.896 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 D N -0.218 120.214 120.400 0.053 0.000 2.117 46 D HA -0.281 4.360 4.640 0.002 0.000 0.197 46 D C 2.049 178.382 176.300 0.054 0.000 0.987 46 D CA 1.244 55.271 54.000 0.046 0.000 0.829 46 D CB -0.090 40.733 40.800 0.037 0.000 0.961 46 D HN 0.212 nan 8.370 nan 0.000 0.460 47 F N -0.346 119.555 119.950 -0.081 0.000 2.075 47 F HA -0.175 4.352 4.527 0.000 0.000 0.297 47 F C 1.742 177.400 175.800 -0.238 0.000 1.113 47 F CA 1.475 59.355 58.000 -0.200 0.000 1.218 47 F CB -0.513 38.290 39.000 -0.328 0.000 0.984 47 F HN 0.008 nan 8.300 nan 0.000 0.472 48 Y N 0.408 120.767 120.300 0.099 0.000 2.293 48 Y HA -0.166 4.388 4.550 0.007 0.000 0.291 48 Y C 2.805 178.651 175.900 -0.089 0.000 1.137 48 Y CA 1.742 59.830 58.100 -0.020 0.000 1.202 48 Y CB -1.089 37.404 38.460 0.055 0.000 0.990 48 Y HN 0.242 nan 8.280 nan 0.000 0.537 49 T N -2.224 112.366 114.554 0.060 0.000 2.866 49 T HA -0.042 4.309 4.350 0.002 0.000 0.250 49 T C 1.986 176.683 174.700 -0.005 0.000 1.033 49 T CA 0.831 62.950 62.100 0.032 0.000 1.145 49 T CB -0.275 68.620 68.868 0.046 0.000 0.866 49 T HN 0.188 nan 8.240 nan 0.000 0.434 50 R N 0.532 121.011 120.500 -0.034 0.000 2.062 50 R HA 0.064 4.406 4.340 0.002 0.000 0.229 50 R C 2.347 178.602 176.300 -0.075 0.000 1.128 50 R CA 1.163 57.241 56.100 -0.036 0.000 0.960 50 R CB -0.415 29.870 30.300 -0.025 0.000 0.855 50 R HN 0.323 nan 8.270 nan 0.000 0.432 51 V N 0.869 120.653 119.914 -0.218 0.000 2.302 51 V HA -0.134 3.987 4.120 0.002 0.000 0.243 51 V C 2.088 178.088 176.094 -0.156 0.000 1.036 51 V CA 1.391 63.526 62.300 -0.275 0.000 1.020 51 V CB -0.196 31.194 31.823 -0.722 0.000 0.657 51 V HN 0.326 nan 8.190 nan 0.000 0.453 52 L N 0.101 121.169 121.223 -0.257 0.000 2.567 52 L HA 0.339 4.680 4.340 0.002 0.000 0.225 52 L C 1.648 178.635 176.870 0.195 0.000 1.119 52 L CA 0.796 55.634 54.840 -0.002 0.000 0.871 52 L CB -0.176 41.847 42.059 -0.058 0.000 1.036 52 L HN 0.591 nan 8.230 nan 0.000 0.459 53 G N 0.657 109.528 108.800 0.118 0.000 2.160 53 G HA2 -0.299 3.662 3.960 0.002 0.000 0.251 53 G HA3 -0.299 3.662 3.960 0.002 0.000 0.251 53 G C 0.266 175.275 174.900 0.181 0.000 1.008 53 G CA 0.153 45.364 45.100 0.185 0.000 0.724 53 G HN 0.241 nan 8.290 nan 0.000 0.514 54 M N 0.158 119.739 119.600 -0.031 0.000 2.227 54 M HA 0.462 4.943 4.480 0.002 0.000 0.316 54 M C 0.569 176.838 176.300 -0.051 0.000 1.144 54 M CA 0.225 55.363 55.300 -0.269 0.000 1.121 54 M CB 0.913 33.298 32.600 -0.357 0.000 1.440 54 M HN 0.086 nan 8.290 nan 0.000 0.473 55 T N 1.962 116.496 114.554 -0.033 0.000 2.823 55 T HA 0.437 4.788 4.350 0.002 0.000 0.279 55 T C -0.848 173.897 174.700 0.075 0.000 0.998 55 T CA -0.692 61.441 62.100 0.053 0.000 0.994 55 T CB 1.232 70.161 68.868 0.100 0.000 0.960 55 T HN 0.426 nan 8.240 nan 0.000 0.448 56 L N 5.603 126.887 121.223 0.101 0.000 2.407 56 L HA 0.370 4.712 4.340 0.002 0.000 0.282 56 L C 0.897 177.870 176.870 0.171 0.000 1.110 56 L CA 0.132 55.058 54.840 0.143 0.000 0.863 56 L CB -0.409 41.742 42.059 0.153 0.000 1.207 56 L HN 0.755 nan 8.230 nan 0.000 0.454 57 I N 1.167 121.863 120.570 0.211 0.000 3.783 57 I HA 0.359 4.530 4.170 0.002 0.000 0.310 57 I C 0.137 176.396 176.117 0.238 0.000 1.274 57 I CA -0.049 61.409 61.300 0.263 0.000 1.294 57 I CB 0.142 38.347 38.000 0.341 0.000 1.051 57 I HN 0.662 nan 8.210 nan 0.000 0.435 58 Q N 1.932 121.873 119.800 0.235 0.000 2.443 58 Q HA 0.385 4.726 4.340 0.002 0.000 0.258 58 Q C -1.549 174.583 176.000 0.220 0.000 0.967 58 Q CA -0.587 55.329 55.803 0.188 0.000 0.951 58 Q CB 1.610 30.412 28.738 0.107 0.000 1.459 58 Q HN 0.279 nan 8.270 nan 0.000 0.415 59 K N 2.832 123.299 120.400 0.112 0.000 2.292 59 K HA 0.794 5.115 4.320 0.002 0.000 0.257 59 K C -1.535 175.031 176.600 -0.056 0.000 0.940 59 K CA -0.563 55.717 56.287 -0.011 0.000 0.811 59 K CB 1.110 33.601 32.500 -0.016 0.000 1.120 59 K HN 0.784 nan 8.250 nan 0.000 0.428 60 C N 2.892 122.133 119.300 -0.099 0.000 2.498 60 C HA 0.534 4.995 4.460 0.002 0.000 0.316 60 C C -1.131 173.692 174.990 -0.279 0.000 1.209 60 C CA -0.954 57.969 59.018 -0.159 0.000 1.518 60 C CB 1.073 28.840 27.740 0.045 0.000 2.147 60 C HN 0.792 nan 8.230 nan 0.000 0.483 61 D N 1.127 121.245 120.400 -0.469 0.000 2.498 61 D HA 0.452 5.093 4.640 0.002 0.000 0.247 61 D C -1.246 174.597 176.300 -0.761 0.000 1.070 61 D CA -0.148 53.645 54.000 -0.346 0.000 0.842 61 D CB 1.845 42.618 40.800 -0.045 0.000 1.361 61 D HN 0.401 nan 8.370 nan 0.000 0.484 62 F N 1.688 121.368 119.950 -0.449 0.000 2.564 62 F HA 0.260 4.779 4.527 -0.013 0.000 0.361 62 F C -1.696 173.760 175.800 -0.573 0.000 1.161 62 F CA -1.703 55.954 58.000 -0.571 0.000 1.198 62 F CB 1.691 40.091 39.000 -1.000 0.000 1.424 62 F HN 0.106 nan 8.300 nan 0.000 0.517 63 P HA -0.167 nan 4.420 nan 0.000 0.216 63 P C 1.831 179.023 177.300 -0.180 0.000 1.150 63 P CA 1.555 64.578 63.100 -0.128 0.000 0.837 63 P CB 0.396 32.157 31.700 0.103 0.000 0.786 64 I N -1.775 118.731 120.570 -0.107 0.000 2.315 64 I HA -0.178 3.993 4.170 0.002 0.000 0.248 64 I C 2.070 178.125 176.117 -0.103 0.000 1.117 64 I CA 1.558 62.816 61.300 -0.069 0.000 1.404 64 I CB -0.502 37.485 38.000 -0.023 0.000 1.071 64 I HN -0.063 nan 8.210 nan 0.000 0.419 65 M N -0.043 119.468 119.600 -0.148 0.000 2.495 65 M HA 0.101 4.583 4.480 0.002 0.000 0.237 65 M C -0.086 176.107 176.300 -0.179 0.000 1.131 65 M CA 0.265 55.519 55.300 -0.077 0.000 1.032 65 M CB 0.179 32.841 32.600 0.103 0.000 1.513 65 M HN -0.011 nan 8.290 nan 0.000 0.488 66 K N 1.424 121.487 120.400 -0.562 0.000 3.257 66 K HA -0.192 4.129 4.320 0.002 0.000 0.270 66 K C -1.001 174.891 176.600 -1.179 0.000 0.984 66 K CA 0.522 56.160 56.287 -1.082 0.000 0.739 66 K CB -2.196 30.064 32.500 -0.401 0.000 1.351 66 K HN 0.532 nan 8.250 nan 0.000 0.463 67 F N -3.332 115.875 119.950 -1.239 0.000 2.668 67 F HA 0.709 5.235 4.527 -0.003 0.000 0.309 67 F C -0.637 175.092 175.800 -0.118 0.000 1.117 67 F CA -0.999 56.616 58.000 -0.642 0.000 0.951 67 F CB 1.580 40.421 39.000 -0.265 0.000 1.323 67 F HN -0.182 nan 8.300 nan 0.000 0.451 68 S N 1.685 117.624 115.700 0.399 0.000 2.599 68 S HA 0.838 5.310 4.470 0.002 0.000 0.294 68 S C -1.220 173.563 174.600 0.306 0.000 1.094 68 S CA -0.845 57.544 58.200 0.316 0.000 0.931 68 S CB 1.909 65.317 63.200 0.348 0.000 1.093 68 S HN 0.656 nan 8.310 nan 0.000 0.488 69 L N 2.125 123.386 121.223 0.064 0.000 2.385 69 L HA 0.561 4.902 4.340 0.002 0.000 0.273 69 L C -1.754 174.975 176.870 -0.235 0.000 0.990 69 L CA -0.710 54.158 54.840 0.048 0.000 0.821 69 L CB 1.359 43.561 42.059 0.239 0.000 1.279 69 L HN 0.666 nan 8.230 nan 0.000 0.412 70 Y N 2.054 122.354 120.300 0.001 0.000 2.326 70 Y HA 0.448 5.003 4.550 0.009 0.000 0.331 70 Y C -0.521 175.298 175.900 -0.135 0.000 0.962 70 Y CA -0.438 57.676 58.100 0.024 0.000 1.167 70 Y CB 1.511 39.986 38.460 0.026 0.000 1.148 70 Y HN 0.286 nan 8.280 nan 0.000 0.463 71 F N 4.369 124.392 119.950 0.121 0.000 2.405 71 F HA 0.551 5.120 4.527 0.069 0.000 0.355 71 F C -0.363 175.457 175.800 0.034 0.000 1.121 71 F CA -0.518 57.509 58.000 0.046 0.000 1.112 71 F CB 0.750 39.768 39.000 0.029 0.000 1.126 71 F HN 0.244 nan 8.300 nan 0.000 0.481 72 L N 3.456 124.724 121.223 0.074 0.000 2.342 72 L HA 0.940 5.281 4.340 0.002 0.000 0.271 72 L C -0.389 176.458 176.870 -0.038 0.000 1.008 72 L CA -0.637 54.204 54.840 0.001 0.000 0.818 72 L CB 1.961 43.954 42.059 -0.110 0.000 1.296 72 L HN 0.733 nan 8.230 nan 0.000 0.427 73 A N 0.904 123.680 122.820 -0.073 0.000 2.601 73 A HA 0.618 4.939 4.320 0.002 0.000 0.291 73 A C -1.955 175.538 177.584 -0.152 0.000 1.075 73 A CA -0.507 51.472 52.037 -0.097 0.000 0.671 73 A CB 0.783 19.779 19.000 -0.007 0.000 1.277 73 A HN 0.465 nan 8.150 nan 0.000 0.417 74 Y N 1.690 122.034 120.300 0.072 0.000 2.714 74 Y HA 0.431 4.983 4.550 0.004 0.000 0.333 74 Y C 0.349 176.298 175.900 0.082 0.000 1.220 74 Y CA 0.250 58.396 58.100 0.077 0.000 1.513 74 Y CB 0.316 38.816 38.460 0.066 0.000 1.435 74 Y HN 0.481 nan 8.280 nan 0.000 0.489 75 E N 0.570 120.898 120.200 0.213 0.000 2.367 75 E HA 0.147 4.498 4.350 0.002 0.000 0.273 75 E C -1.389 175.342 176.600 0.219 0.000 0.903 75 E CA -0.987 55.550 56.400 0.228 0.000 0.764 75 E CB 2.316 32.189 29.700 0.289 0.000 1.252 75 E HN 0.311 nan 8.360 nan 0.000 0.446 76 D N 1.313 121.838 120.400 0.208 0.000 2.351 76 D HA 0.039 4.680 4.640 0.002 0.000 0.251 76 D C 0.879 177.254 176.300 0.124 0.000 1.137 76 D CA 0.134 54.221 54.000 0.145 0.000 0.879 76 D CB 0.988 41.856 40.800 0.113 0.000 1.181 76 D HN 0.280 nan 8.370 nan 0.000 0.448 77 K N 2.529 122.980 120.400 0.086 0.000 2.160 77 K HA -0.152 4.169 4.320 0.002 0.000 0.206 77 K C 1.126 177.715 176.600 -0.019 0.000 1.047 77 K CA 1.013 57.327 56.287 0.045 0.000 0.930 77 K CB 0.148 32.672 32.500 0.040 0.000 0.720 77 K HN 0.417 nan 8.250 nan 0.000 0.450 78 N N 1.027 119.719 118.700 -0.014 0.000 2.512 78 N HA -0.101 4.640 4.740 0.002 0.000 0.183 78 N C 0.345 175.792 175.510 -0.105 0.000 1.073 78 N CA 0.887 53.907 53.050 -0.049 0.000 0.911 78 N CB 0.108 38.583 38.487 -0.019 0.000 0.964 78 N HN 0.226 nan 8.380 nan 0.000 0.447 79 D N 0.357 120.683 120.400 -0.125 0.000 2.350 79 D HA 0.143 4.784 4.640 0.002 0.000 0.213 79 D C 0.510 176.353 176.300 -0.762 0.000 1.031 79 D CA -0.016 53.833 54.000 -0.251 0.000 0.861 79 D CB 0.597 41.409 40.800 0.021 0.000 0.926 79 D HN 0.256 nan 8.370 nan 0.000 0.520 80 I N 2.876 123.042 120.570 -0.672 0.000 2.517 80 I HA 0.086 4.258 4.170 0.002 0.000 0.285 80 I C -1.966 173.805 176.117 -0.577 0.000 1.106 80 I CA -1.610 59.163 61.300 -0.879 0.000 1.402 80 I CB 0.407 38.191 38.000 -0.360 0.000 1.399 80 I HN -0.310 nan 8.210 nan 0.000 0.535 81 P HA 0.048 nan 4.420 nan 0.000 0.269 81 P C 0.127 177.314 177.300 -0.189 0.000 1.215 81 P CA -0.284 62.620 63.100 -0.326 0.000 0.780 81 P CB 0.626 32.172 31.700 -0.258 0.000 0.898 82 K N 0.698 121.021 120.400 -0.129 0.000 2.137 82 K HA 0.031 4.352 4.320 0.002 0.000 0.202 82 K C 0.335 176.900 176.600 -0.059 0.000 1.052 82 K CA 0.858 57.095 56.287 -0.083 0.000 0.961 82 K CB -0.061 32.399 32.500 -0.067 0.000 0.741 82 K HN 0.586 nan 8.250 nan 0.000 0.452 83 E N 2.037 122.204 120.200 -0.054 0.000 2.344 83 E HA -0.011 4.340 4.350 0.002 0.000 0.270 83 E C 0.866 177.450 176.600 -0.027 0.000 1.021 83 E CA -0.073 56.306 56.400 -0.035 0.000 0.887 83 E CB 1.102 30.785 29.700 -0.029 0.000 0.997 83 E HN 0.076 nan 8.360 nan 0.000 0.429 84 K N 3.338 123.726 120.400 -0.021 0.000 2.034 84 K HA -0.276 4.045 4.320 0.002 0.000 0.214 84 K C 0.896 177.492 176.600 -0.007 0.000 1.051 84 K CA 2.179 58.457 56.287 -0.015 0.000 0.931 84 K CB 0.091 32.580 32.500 -0.019 0.000 0.715 84 K HN 0.404 nan 8.250 nan 0.000 0.446 85 D N 0.327 120.724 120.400 -0.005 0.000 2.144 85 D HA -0.116 4.526 4.640 0.002 0.000 0.200 85 D C 1.793 178.102 176.300 0.015 0.000 0.978 85 D CA 1.207 55.209 54.000 0.003 0.000 0.833 85 D CB -0.075 40.725 40.800 0.001 0.000 0.961 85 D HN 0.426 nan 8.370 nan 0.000 0.470 86 E N 0.474 120.682 120.200 0.013 0.000 2.106 86 E HA -0.162 4.189 4.350 0.002 0.000 0.192 86 E C 1.939 178.579 176.600 0.066 0.000 0.984 86 E CA 0.656 57.074 56.400 0.030 0.000 0.806 86 E CB 0.041 29.742 29.700 0.000 0.000 0.750 86 E HN 0.193 nan 8.360 nan 0.000 0.458 87 K N 1.247 121.668 120.400 0.035 0.000 2.032 87 K HA -0.166 4.155 4.320 0.002 0.000 0.209 87 K C 2.079 178.759 176.600 0.134 0.000 1.048 87 K CA 1.272 57.603 56.287 0.073 0.000 0.927 87 K CB -0.090 32.421 32.500 0.019 0.000 0.712 87 K HN 0.045 nan 8.250 nan 0.000 0.441 88 I N 0.911 121.515 120.570 0.056 0.000 2.226 88 I HA -0.250 3.922 4.170 0.002 0.000 0.245 88 I C 2.500 178.621 176.117 0.007 0.000 1.100 88 I CA 1.194 62.499 61.300 0.009 0.000 1.374 88 I CB -0.403 37.590 38.000 -0.012 0.000 1.057 88 I HN 0.282 nan 8.210 nan 0.000 0.413 89 A N 0.006 122.852 122.820 0.044 0.000 1.930 89 A HA -0.257 4.064 4.320 0.002 0.000 0.217 89 A C 2.107 179.732 177.584 0.068 0.000 1.175 89 A CA 1.385 53.444 52.037 0.036 0.000 0.627 89 A CB -1.053 17.977 19.000 0.050 0.000 0.815 89 A HN 0.674 nan 8.150 nan 0.000 0.443 90 W N 0.515 121.780 121.300 -0.057 0.000 2.407 90 W HA -0.001 4.621 4.660 -0.064 0.000 0.305 90 W C 2.399 178.877 176.519 -0.068 0.000 1.196 90 W CA 1.923 59.239 57.345 -0.047 0.000 1.311 90 W CB -0.158 29.283 29.460 -0.032 0.000 1.135 90 W HN 0.320 nan 8.180 nan 0.000 0.514 91 A N 0.295 123.161 122.820 0.076 0.000 1.902 91 A HA -0.145 4.177 4.320 0.002 0.000 0.217 91 A C 1.953 179.309 177.584 -0.380 0.000 1.181 91 A CA 1.648 53.562 52.037 -0.204 0.000 0.623 91 A CB -1.038 17.926 19.000 -0.060 0.000 0.818 91 A HN 0.362 nan 8.150 nan 0.000 0.443 92 L N 0.577 121.612 121.223 -0.314 0.000 2.627 92 L HA 0.009 4.350 4.340 0.002 0.000 0.233 92 L C 1.586 178.325 176.870 -0.217 0.000 1.144 92 L CA 0.787 55.441 54.840 -0.310 0.000 0.892 92 L CB 0.009 41.906 42.059 -0.269 0.000 1.039 92 L HN 0.546 nan 8.230 nan 0.000 0.442 93 S N -2.496 113.060 115.700 -0.240 0.000 2.578 93 S HA 0.233 4.704 4.470 0.002 0.000 0.231 93 S C 0.711 175.156 174.600 -0.258 0.000 0.994 93 S CA -0.688 57.394 58.200 -0.196 0.000 0.956 93 S CB 0.257 63.375 63.200 -0.136 0.000 0.870 93 S HN 0.089 nan 8.310 nan 0.000 0.494 94 R N 2.509 122.788 120.500 -0.368 0.000 2.490 94 R HA 0.429 4.770 4.340 0.002 0.000 0.280 94 R C 0.028 176.222 176.300 -0.178 0.000 1.077 94 R CA -0.087 55.799 56.100 -0.356 0.000 1.065 94 R CB 0.319 30.336 30.300 -0.472 0.000 1.003 94 R HN 0.374 nan 8.270 nan 0.000 0.470 95 K N 0.806 121.138 120.400 -0.113 0.000 2.168 95 K HA 0.294 4.615 4.320 0.002 0.000 0.258 95 K C 0.133 176.722 176.600 -0.019 0.000 1.010 95 K CA 0.308 56.567 56.287 -0.047 0.000 0.929 95 K CB 0.720 33.209 32.500 -0.018 0.000 0.998 95 K HN 0.702 nan 8.250 nan 0.000 0.479 96 A N 1.005 123.831 122.820 0.010 0.000 2.610 96 A HA -0.156 4.165 4.320 0.002 0.000 0.299 96 A C 0.271 177.875 177.584 0.035 0.000 1.487 96 A CA 1.174 53.233 52.037 0.037 0.000 0.743 96 A CB -2.482 16.558 19.000 0.068 0.000 1.070 96 A HN 0.751 nan 8.150 nan 0.000 0.439 97 T N -2.131 112.440 114.554 0.028 0.000 2.934 97 T HA 0.714 5.065 4.350 0.002 0.000 0.283 97 T C -0.212 174.492 174.700 0.006 0.000 1.005 97 T CA -0.515 61.612 62.100 0.046 0.000 1.041 97 T CB 1.726 70.685 68.868 0.151 0.000 1.042 97 T HN 1.453 nan 8.240 nan 0.000 0.505 98 L N 1.413 122.600 121.223 -0.059 0.000 2.305 98 L HA 0.526 4.867 4.340 0.002 0.000 0.284 98 L C -0.197 176.494 176.870 -0.298 0.000 1.013 98 L CA -0.491 54.236 54.840 -0.188 0.000 0.819 98 L CB 1.301 43.196 42.059 -0.273 0.000 1.227 98 L HN 0.929 nan 8.230 nan 0.000 0.417 99 E N 5.728 125.680 120.200 -0.412 0.000 2.113 99 E HA 0.403 4.754 4.350 0.002 0.000 0.273 99 E C -1.581 174.755 176.600 -0.440 0.000 0.924 99 E CA -0.549 55.440 56.400 -0.685 0.000 0.764 99 E CB 0.841 30.067 29.700 -0.790 0.000 1.104 99 E HN 0.652 nan 8.360 nan 0.000 0.406 100 L N 3.994 125.031 121.223 -0.311 0.000 2.282 100 L HA 0.369 4.710 4.340 0.002 0.000 0.288 100 L C -0.082 176.791 176.870 0.005 0.000 1.033 100 L CA -0.680 54.073 54.840 -0.144 0.000 0.807 100 L CB 1.797 43.822 42.059 -0.058 0.000 1.209 100 L HN 0.489 nan 8.230 nan 0.000 0.423 101 T N 1.608 116.144 114.554 -0.030 0.000 2.749 101 T HA 0.195 4.546 4.350 0.002 0.000 0.287 101 T C -0.452 174.386 174.700 0.229 0.000 0.970 101 T CA -0.227 61.911 62.100 0.064 0.000 0.980 101 T CB 0.306 69.100 68.868 -0.125 0.000 0.924 101 T HN 0.429 nan 8.240 nan 0.000 0.456 102 H N 4.701 123.951 119.070 0.300 0.000 2.581 102 H HA 0.256 4.812 4.556 0.000 0.000 0.308 102 H C -0.529 175.045 175.328 0.410 0.000 1.040 102 H CA -0.939 55.334 56.048 0.374 0.000 1.231 102 H CB 0.446 30.512 29.762 0.506 0.000 1.396 102 H HN 0.433 nan 8.280 nan 0.000 0.467 103 N N 5.572 124.381 118.700 0.182 0.000 2.411 103 N HA -0.051 4.690 4.740 0.002 0.000 0.259 103 N C -0.341 175.144 175.510 -0.043 0.000 1.103 103 N CA -0.217 52.870 53.050 0.062 0.000 0.954 103 N CB 0.504 39.062 38.487 0.118 0.000 1.085 103 N HN 0.460 nan 8.380 nan 0.000 0.485 104 W N 1.188 122.306 121.300 -0.303 0.000 2.314 104 W HA 0.165 4.824 4.660 -0.002 0.000 0.339 104 W C 1.513 177.992 176.519 -0.066 0.000 1.293 104 W CA 0.116 57.286 57.345 -0.291 0.000 1.288 104 W CB -0.577 28.817 29.460 -0.109 0.000 1.186 104 W HN 0.814 nan 8.180 nan 0.000 0.566 105 G N 0.634 109.575 108.800 0.235 0.000 2.234 105 G HA2 -0.401 3.560 3.960 0.002 0.000 0.235 105 G HA3 -0.401 3.560 3.960 0.002 0.000 0.235 105 G C 1.153 176.149 174.900 0.160 0.000 0.997 105 G CA 0.820 46.026 45.100 0.177 0.000 0.623 105 G HN 0.699 nan 8.290 nan 0.000 0.514 106 T N 0.402 115.075 114.554 0.198 0.000 2.833 106 T HA -0.044 4.307 4.350 0.002 0.000 0.269 106 T C 2.027 176.803 174.700 0.127 0.000 1.054 106 T CA 1.915 64.100 62.100 0.142 0.000 1.135 106 T CB -0.308 68.661 68.868 0.168 0.000 0.869 106 T HN 0.706 nan 8.240 nan 0.000 0.466 107 E N 1.836 122.149 120.200 0.189 0.000 2.338 107 E HA -0.151 4.200 4.350 0.002 0.000 0.197 107 E C 0.770 177.410 176.600 0.066 0.000 1.007 107 E CA 1.105 57.572 56.400 0.111 0.000 0.849 107 E CB -0.351 29.410 29.700 0.101 0.000 0.774 107 E HN 0.548 nan 8.360 nan 0.000 0.506 108 D N 0.881 121.322 120.400 0.069 0.000 2.398 108 D HA 0.033 4.675 4.640 0.002 0.000 0.210 108 D C -0.415 175.902 176.300 0.029 0.000 1.094 108 D CA 0.039 54.065 54.000 0.042 0.000 0.839 108 D CB 0.221 41.048 40.800 0.044 0.000 0.963 108 D HN 0.089 nan 8.370 nan 0.000 0.506 109 D N 1.020 121.435 120.400 0.025 0.000 2.412 109 D HA 0.086 4.727 4.640 0.002 0.000 0.224 109 D C 0.811 177.104 176.300 -0.011 0.000 1.093 109 D CA -0.262 53.742 54.000 0.007 0.000 0.850 109 D CB 1.206 42.008 40.800 0.004 0.000 1.046 109 D HN -0.229 nan 8.370 nan 0.000 0.507 110 E N 0.910 121.104 120.200 -0.009 0.000 2.265 110 E HA -0.117 4.234 4.350 0.002 0.000 0.196 110 E C 1.715 178.300 176.600 -0.025 0.000 0.996 110 E CA 1.233 57.624 56.400 -0.015 0.000 0.832 110 E CB -0.219 29.475 29.700 -0.009 0.000 0.756 110 E HN 0.556 nan 8.360 nan 0.000 0.491 111 T N -2.231 112.306 114.554 -0.028 0.000 3.107 111 T HA 0.011 4.362 4.350 0.002 0.000 0.249 111 T C 0.762 175.428 174.700 -0.057 0.000 1.096 111 T CA -0.340 61.739 62.100 -0.035 0.000 1.012 111 T CB 0.195 69.046 68.868 -0.028 0.000 0.977 111 T HN -0.066 nan 8.240 nan 0.000 0.527 112 Q N 1.886 121.641 119.800 -0.076 0.000 2.266 112 Q HA 0.575 4.917 4.340 0.002 0.000 0.261 112 Q C -1.045 174.851 176.000 -0.173 0.000 0.985 112 Q CA -0.319 55.403 55.803 -0.135 0.000 0.873 112 Q CB 2.109 30.757 28.738 -0.150 0.000 1.306 112 Q HN 0.545 nan 8.270 nan 0.000 0.447 113 S N 1.948 117.498 115.700 -0.249 0.000 2.578 113 S HA 0.518 4.989 4.470 0.002 0.000 0.272 113 S C -1.571 172.853 174.600 -0.294 0.000 1.145 113 S CA -0.728 57.320 58.200 -0.253 0.000 0.835 113 S CB 0.468 63.603 63.200 -0.109 0.000 1.104 113 S HN 0.427 nan 8.310 nan 0.000 0.458 114 Y N 0.763 121.051 120.300 -0.020 0.000 2.432 114 Y HA 0.623 5.176 4.550 0.004 0.000 0.322 114 Y C 0.606 176.488 175.900 -0.029 0.000 1.246 114 Y CA -0.338 57.756 58.100 -0.009 0.000 1.268 114 Y CB 0.807 39.267 38.460 0.000 0.000 1.276 114 Y HN 0.970 nan 8.280 nan 0.000 0.499 115 H N 1.470 120.604 119.070 0.107 0.000 2.467 115 H HA 0.234 4.791 4.556 0.002 0.000 0.326 115 H C 0.470 175.800 175.328 0.004 0.000 1.094 115 H CA -0.996 55.061 56.048 0.015 0.000 1.253 115 H CB 0.844 30.630 29.762 0.039 0.000 1.439 115 H HN 0.614 nan 8.280 nan 0.000 0.479 116 N N 3.185 121.599 118.700 -0.478 0.000 2.461 116 N HA 0.071 4.812 4.740 0.002 0.000 0.188 116 N C 1.300 176.684 175.510 -0.210 0.000 1.134 116 N CA 0.633 53.526 53.050 -0.262 0.000 0.878 116 N CB 0.227 38.554 38.487 -0.266 0.000 0.972 116 N HN 0.885 nan 8.380 nan 0.000 0.456 117 G N -0.013 108.456 108.800 -0.551 0.000 2.179 117 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 117 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 117 G C 0.649 175.342 174.900 -0.344 0.000 0.977 117 G CA 0.317 45.269 45.100 -0.248 0.000 0.641 117 G HN 0.474 nan 8.290 nan 0.000 0.533 118 N N 0.434 118.804 118.700 -0.551 0.000 2.280 118 N HA 0.186 4.927 4.740 0.002 0.000 0.192 118 N C 0.730 176.062 175.510 -0.297 0.000 1.109 118 N CA 0.985 53.677 53.050 -0.597 0.000 0.855 118 N CB 0.700 38.413 38.487 -1.289 0.000 0.974 118 N HN 0.788 nan 8.380 nan 0.000 0.482 119 S N -0.413 115.198 115.700 -0.148 0.000 2.599 119 S HA 0.364 4.836 4.470 0.002 0.000 0.287 119 S C -0.825 173.861 174.600 0.144 0.000 1.105 119 S CA -0.966 57.248 58.200 0.023 0.000 0.899 119 S CB 2.167 65.408 63.200 0.068 0.000 1.100 119 S HN -0.132 nan 8.310 nan 0.000 0.482 120 D N 3.156 123.607 120.400 0.085 0.000 2.525 120 D HA 0.211 4.852 4.640 0.002 0.000 0.235 120 D C -2.010 174.300 176.300 0.016 0.000 1.137 120 D CA -0.062 53.972 54.000 0.057 0.000 0.868 120 D CB 0.149 40.957 40.800 0.014 0.000 1.180 120 D HN 0.447 nan 8.370 nan 0.000 0.465 121 P HA 0.226 nan 4.420 nan 0.000 0.286 121 P C -0.181 177.199 177.300 0.132 0.000 1.269 121 P CA -0.467 62.647 63.100 0.023 0.000 0.787 121 P CB 1.238 32.920 31.700 -0.031 0.000 0.920 122 R N 1.262 121.806 120.500 0.073 0.000 2.577 122 R HA 0.655 4.996 4.340 0.002 0.000 0.269 122 R C 0.959 177.277 176.300 0.031 0.000 1.084 122 R CA -0.184 55.941 56.100 0.041 0.000 1.163 122 R CB 0.859 31.142 30.300 -0.029 0.000 1.100 122 R HN 0.735 nan 8.270 nan 0.000 0.547 123 G N 1.272 110.078 108.800 0.011 0.000 3.326 123 G HA2 -0.031 3.930 3.960 0.002 0.000 0.138 123 G HA3 -0.031 3.930 3.960 0.002 0.000 0.138 123 G C -0.965 173.943 174.900 0.014 0.000 1.172 123 G CA -0.513 44.604 45.100 0.028 0.000 1.485 123 G HN 0.453 nan 8.290 nan 0.000 0.725 124 F N 3.122 123.024 119.950 -0.080 0.000 2.629 124 F HA 0.467 4.996 4.527 0.004 0.000 0.369 124 F C 1.222 176.926 175.800 -0.160 0.000 1.125 124 F CA 1.249 59.185 58.000 -0.107 0.000 1.330 124 F CB 1.490 40.441 39.000 -0.082 0.000 1.071 124 F HN 0.375 nan 8.300 nan 0.000 0.595 125 G N 3.489 111.643 108.800 -1.078 0.000 2.865 125 G HA2 0.189 4.151 3.960 0.002 0.000 0.204 125 G HA3 0.189 4.151 3.960 0.002 0.000 0.204 125 G C -0.277 174.015 174.900 -1.014 0.000 1.140 125 G CA 0.607 45.180 45.100 -0.879 0.000 0.842 125 G HN 0.925 nan 8.290 nan 0.000 0.631 126 H N -1.010 117.398 119.070 -1.103 0.000 2.935 126 H HA 0.391 4.949 4.556 0.002 0.000 0.297 126 H C -1.348 173.944 175.328 -0.061 0.000 1.423 126 H CA -0.880 54.930 56.048 -0.397 0.000 1.161 126 H CB 0.622 30.489 29.762 0.174 0.000 1.841 126 H HN 0.335 nan 8.280 nan 0.000 0.506 127 I N -0.588 120.225 120.570 0.405 0.000 2.707 127 I HA 0.838 5.009 4.170 0.002 0.000 0.309 127 I C 0.117 176.466 176.117 0.387 0.000 1.001 127 I CA -0.947 60.562 61.300 0.348 0.000 1.129 127 I CB 2.139 40.322 38.000 0.304 0.000 1.308 127 I HN 0.709 nan 8.210 nan 0.000 0.466 128 G N 4.952 113.929 108.800 0.295 0.000 2.591 128 G HA2 0.670 4.632 3.960 0.002 0.000 0.306 128 G HA3 0.670 4.632 3.960 0.002 0.000 0.306 128 G C -1.031 173.969 174.900 0.166 0.000 1.334 128 G CA -0.545 44.686 45.100 0.218 0.000 0.981 128 G HN 0.430 nan 8.290 nan 0.000 0.491 129 I N 1.670 122.318 120.570 0.130 0.000 2.378 129 I HA 0.494 4.665 4.170 0.002 0.000 0.291 129 I C 0.553 176.701 176.117 0.052 0.000 0.992 129 I CA -1.155 60.220 61.300 0.125 0.000 1.154 129 I CB 1.245 39.348 38.000 0.172 0.000 1.315 129 I HN 0.554 nan 8.210 nan 0.000 0.448 130 A N 7.130 129.961 122.820 0.019 0.000 2.301 130 A HA 0.692 5.013 4.320 0.002 0.000 0.298 130 A C -0.089 177.472 177.584 -0.039 0.000 1.185 130 A CA -0.378 51.653 52.037 -0.009 0.000 0.830 130 A CB 0.804 19.800 19.000 -0.008 0.000 1.112 130 A HN 0.661 nan 8.150 nan 0.000 0.508 131 V N 0.396 120.292 119.914 -0.031 0.000 3.040 131 V HA 0.673 4.794 4.120 0.002 0.000 0.312 131 V C -2.496 173.576 176.094 -0.036 0.000 1.115 131 V CA -1.849 60.426 62.300 -0.042 0.000 0.998 131 V CB 1.522 33.328 31.823 -0.029 0.000 1.042 131 V HN 0.534 nan 8.190 nan 0.000 0.433 132 P HA 0.095 nan 4.420 nan 0.000 0.219 132 P C -0.218 177.076 177.300 -0.011 0.000 1.150 132 P CA 1.409 64.494 63.100 -0.024 0.000 0.814 132 P CB 0.158 31.841 31.700 -0.028 0.000 0.787 133 D N -1.656 118.735 120.400 -0.016 0.000 2.613 133 D HA 0.064 4.705 4.640 0.002 0.000 0.230 133 D C 0.822 177.114 176.300 -0.014 0.000 1.365 133 D CA -0.412 53.595 54.000 0.011 0.000 0.976 133 D CB 1.326 42.137 40.800 0.018 0.000 1.415 133 D HN -0.358 nan 8.370 nan 0.000 0.589 134 V N 3.846 123.742 119.914 -0.029 0.000 2.343 134 V HA -0.237 3.884 4.120 0.002 0.000 0.247 134 V C 1.686 177.666 176.094 -0.190 0.000 1.051 134 V CA 1.555 63.769 62.300 -0.143 0.000 1.036 134 V CB -0.749 30.917 31.823 -0.261 0.000 0.654 134 V HN 0.594 nan 8.190 nan 0.000 0.451 135 Y N 1.388 121.669 120.300 -0.032 0.000 2.145 135 Y HA -0.237 4.315 4.550 0.003 0.000 0.286 135 Y C 2.936 178.799 175.900 -0.062 0.000 1.145 135 Y CA 1.805 59.883 58.100 -0.038 0.000 1.148 135 Y CB -0.770 37.668 38.460 -0.037 0.000 0.981 135 Y HN 0.401 nan 8.280 nan 0.000 0.507 136 S N -0.199 115.537 115.700 0.059 0.000 2.383 136 S HA -0.147 4.324 4.470 0.002 0.000 0.227 136 S C 2.222 176.734 174.600 -0.146 0.000 1.026 136 S CA 0.683 58.865 58.200 -0.029 0.000 0.981 136 S CB -0.820 62.362 63.200 -0.030 0.000 0.818 136 S HN 0.356 nan 8.310 nan 0.000 0.472 137 A N 0.921 123.613 122.820 -0.214 0.000 1.902 137 A HA -0.059 4.262 4.320 0.002 0.000 0.217 137 A C 2.466 179.622 177.584 -0.713 0.000 1.181 137 A CA 1.524 53.260 52.037 -0.502 0.000 0.623 137 A CB -1.501 17.261 19.000 -0.397 0.000 0.818 137 A HN 0.701 nan 8.150 nan 0.000 0.443 138 C N -0.902 118.253 119.300 -0.241 0.000 2.435 138 C HA -0.001 4.460 4.460 0.002 0.000 0.279 138 C C 2.637 177.692 174.990 0.108 0.000 1.321 138 C CA 1.159 60.248 59.018 0.118 0.000 1.752 138 C CB -0.990 26.877 27.740 0.211 0.000 1.959 138 C HN 0.717 nan 8.230 nan 0.000 0.500 139 K N 1.094 121.484 120.400 -0.017 0.000 2.057 139 K HA -0.188 4.134 4.320 0.002 0.000 0.207 139 K C 2.375 178.974 176.600 -0.002 0.000 1.049 139 K CA 1.340 57.629 56.287 0.003 0.000 0.931 139 K CB -0.239 32.254 32.500 -0.011 0.000 0.714 139 K HN 0.445 nan 8.250 nan 0.000 0.440 140 R N -0.377 120.058 120.500 -0.108 0.000 2.075 140 R HA -0.123 4.219 4.340 0.002 0.000 0.232 140 R C 2.011 178.332 176.300 0.035 0.000 1.126 140 R CA 1.497 57.541 56.100 -0.094 0.000 0.963 140 R CB -0.276 29.909 30.300 -0.192 0.000 0.858 140 R HN 0.107 nan 8.270 nan 0.000 0.435 141 F N 1.673 121.675 119.950 0.086 0.000 2.126 141 F HA -0.128 4.400 4.527 0.002 0.000 0.299 141 F C 2.161 178.073 175.800 0.188 0.000 1.096 141 F CA 1.325 59.380 58.000 0.092 0.000 1.255 141 F CB -0.848 38.180 39.000 0.047 0.000 0.997 141 F HN 0.153 nan 8.300 nan 0.000 0.479 142 E N 0.070 120.532 120.200 0.437 0.000 2.077 142 E HA -0.212 4.139 4.350 0.002 0.000 0.193 142 E C 2.046 178.753 176.600 0.178 0.000 0.989 142 E CA 1.395 57.983 56.400 0.313 0.000 0.800 142 E CB -0.329 29.465 29.700 0.156 0.000 0.746 142 E HN 0.506 nan 8.360 nan 0.000 0.452 143 E N 0.551 120.828 120.200 0.127 0.000 2.160 143 E HA -0.158 4.193 4.350 0.002 0.000 0.195 143 E C 1.804 178.457 176.600 0.089 0.000 0.991 143 E CA 0.728 57.178 56.400 0.083 0.000 0.810 143 E CB -0.004 29.727 29.700 0.052 0.000 0.742 143 E HN 0.252 nan 8.360 nan 0.000 0.466 144 L N -0.636 120.659 121.223 0.120 0.000 2.591 144 L HA 0.154 4.495 4.340 0.002 0.000 0.228 144 L C 1.286 178.219 176.870 0.104 0.000 1.133 144 L CA 0.291 55.193 54.840 0.104 0.000 0.880 144 L CB 0.077 42.205 42.059 0.114 0.000 1.033 144 L HN 0.288 nan 8.230 nan 0.000 0.450 145 G N 0.205 109.079 108.800 0.124 0.000 2.136 145 G HA2 -0.247 3.714 3.960 0.002 0.000 0.242 145 G HA3 -0.247 3.714 3.960 0.002 0.000 0.242 145 G C 0.272 175.238 174.900 0.111 0.000 0.989 145 G CA 0.055 45.220 45.100 0.109 0.000 0.682 145 G HN 0.102 nan 8.290 nan 0.000 0.522 146 V N 0.761 120.751 119.914 0.126 0.000 2.740 146 V HA 0.252 4.373 4.120 0.002 0.000 0.303 146 V C 1.145 177.253 176.094 0.023 0.000 1.054 146 V CA 0.491 62.815 62.300 0.040 0.000 1.106 146 V CB 1.513 33.288 31.823 -0.081 0.000 0.957 146 V HN 0.460 nan 8.190 nan 0.000 0.486 147 K N 3.529 123.898 120.400 -0.053 0.000 2.276 147 K HA 0.355 4.677 4.320 0.002 0.000 0.283 147 K C -1.157 175.357 176.600 -0.143 0.000 1.044 147 K CA -0.352 55.923 56.287 -0.020 0.000 0.944 147 K CB 0.412 32.885 32.500 -0.044 0.000 1.012 147 K HN 0.441 nan 8.250 nan 0.000 0.472 148 F N 3.293 123.214 119.950 -0.048 0.000 2.421 148 F HA 0.185 4.714 4.527 0.003 0.000 0.337 148 F C 1.041 176.759 175.800 -0.138 0.000 1.105 148 F CA -0.614 57.343 58.000 -0.073 0.000 1.049 148 F CB 1.740 40.718 39.000 -0.038 0.000 1.139 148 F HN 0.285 nan 8.300 nan 0.000 0.479 149 V N 1.349 121.214 119.914 -0.082 0.000 2.575 149 V HA 0.045 4.166 4.120 0.002 0.000 0.242 149 V C 0.261 176.277 176.094 -0.129 0.000 1.045 149 V CA 0.913 63.042 62.300 -0.285 0.000 1.065 149 V CB -0.013 31.288 31.823 -0.869 0.000 0.717 149 V HN 0.594 nan 8.190 nan 0.000 0.467 150 K N 1.173 121.594 120.400 0.035 0.000 2.652 150 K HA 0.304 4.626 4.320 0.002 0.000 0.249 150 K C -0.881 175.818 176.600 0.166 0.000 0.986 150 K CA -0.502 55.834 56.287 0.081 0.000 0.867 150 K CB 1.513 34.080 32.500 0.112 0.000 1.201 150 K HN 0.106 nan 8.250 nan 0.000 0.450 151 K N 3.567 123.994 120.400 0.045 0.000 2.168 151 K HA 0.142 4.463 4.320 0.002 0.000 0.258 151 K C -1.837 174.732 176.600 -0.052 0.000 1.010 151 K CA -1.862 54.372 56.287 -0.088 0.000 0.929 151 K CB 0.680 33.009 32.500 -0.285 0.000 0.998 151 K HN 0.288 nan 8.250 nan 0.000 0.479 152 P HA -0.178 nan 4.420 nan 0.000 0.216 152 P C 0.124 177.402 177.300 -0.035 0.000 1.153 152 P CA 1.490 64.492 63.100 -0.163 0.000 0.858 152 P CB 0.222 31.620 31.700 -0.504 0.000 0.789 153 D N -1.471 118.945 120.400 0.026 0.000 2.339 153 D HA 0.046 4.687 4.640 0.002 0.000 0.217 153 D C 0.252 176.568 176.300 0.026 0.000 1.050 153 D CA 0.466 54.503 54.000 0.063 0.000 0.856 153 D CB -0.090 40.765 40.800 0.093 0.000 0.922 153 D HN 0.186 nan 8.370 nan 0.000 0.518 154 D N -0.413 119.990 120.400 0.006 0.000 2.432 154 D HA 0.483 5.125 4.640 0.002 0.000 0.258 154 D C 1.336 177.650 176.300 0.022 0.000 1.146 154 D CA 0.023 54.027 54.000 0.007 0.000 1.015 154 D CB 0.993 41.788 40.800 -0.008 0.000 1.107 154 D HN 0.110 nan 8.370 nan 0.000 0.529 155 G N 0.163 108.978 108.800 0.026 0.000 2.598 155 G HA2 -0.313 3.649 3.960 0.002 0.000 0.244 155 G HA3 -0.313 3.649 3.960 0.002 0.000 0.244 155 G C 0.572 175.498 174.900 0.043 0.000 1.302 155 G CA 0.456 45.580 45.100 0.040 0.000 0.903 155 G HN 0.489 nan 8.290 nan 0.000 0.575 156 K N -0.534 119.899 120.400 0.056 0.000 2.168 156 K HA 0.289 4.610 4.320 0.002 0.000 0.201 156 K C 1.321 177.951 176.600 0.050 0.000 1.049 156 K CA 0.887 57.205 56.287 0.052 0.000 0.974 156 K CB 0.166 32.701 32.500 0.058 0.000 0.792 156 K HN 0.427 nan 8.250 nan 0.000 0.463 157 M N 2.512 122.146 119.600 0.058 0.000 2.063 157 M HA 0.184 4.665 4.480 0.002 0.000 0.348 157 M C -0.721 175.599 176.300 0.032 0.000 1.180 157 M CA -0.469 54.858 55.300 0.046 0.000 1.059 157 M CB 1.130 33.762 32.600 0.053 0.000 1.544 157 M HN -0.184 nan 8.290 nan 0.000 0.447 158 K N 1.653 122.074 120.400 0.035 0.000 2.185 158 K HA 0.489 4.810 4.320 0.002 0.000 0.271 158 K C 1.069 177.692 176.600 0.039 0.000 1.013 158 K CA 0.207 56.519 56.287 0.043 0.000 0.943 158 K CB 0.995 33.532 32.500 0.062 0.000 0.998 158 K HN 0.968 nan 8.250 nan 0.000 0.468 159 G N 0.342 109.159 108.800 0.029 0.000 2.194 159 G HA2 -0.249 3.713 3.960 0.002 0.000 0.236 159 G HA3 -0.249 3.713 3.960 0.002 0.000 0.236 159 G C -0.267 174.557 174.900 -0.126 0.000 0.987 159 G CA 0.363 45.459 45.100 -0.006 0.000 0.635 159 G HN 0.499 nan 8.290 nan 0.000 0.520 160 L N -1.790 119.356 121.223 -0.127 0.000 2.341 160 L HA 1.075 5.416 4.340 0.002 0.000 0.267 160 L C -0.055 176.688 176.870 -0.211 0.000 1.009 160 L CA -0.820 53.907 54.840 -0.189 0.000 0.819 160 L CB 1.855 43.795 42.059 -0.198 0.000 1.323 160 L HN 1.104 nan 8.230 nan 0.000 0.425 161 A N 1.382 124.046 122.820 -0.260 0.000 2.430 161 A HA 0.907 5.229 4.320 0.002 0.000 0.300 161 A C -1.556 175.816 177.584 -0.354 0.000 1.124 161 A CA -0.412 51.532 52.037 -0.156 0.000 0.766 161 A CB 1.198 20.236 19.000 0.063 0.000 1.328 161 A HN 0.606 nan 8.150 nan 0.000 0.424 162 F N 0.745 120.650 119.950 -0.074 0.000 2.507 162 F HA 0.559 5.086 4.527 0.001 0.000 0.328 162 F C 0.261 175.897 175.800 -0.274 0.000 1.136 162 F CA -0.464 57.413 58.000 -0.205 0.000 0.930 162 F CB 1.854 40.619 39.000 -0.392 0.000 1.166 162 F HN 0.639 nan 8.300 nan 0.000 0.436 163 I N -0.279 120.206 120.570 -0.142 0.000 3.100 163 I HA 0.701 4.872 4.170 0.002 0.000 0.312 163 I C -1.083 174.917 176.117 -0.194 0.000 1.063 163 I CA -0.962 60.120 61.300 -0.364 0.000 1.031 163 I CB 1.944 39.587 38.000 -0.595 0.000 1.243 163 I HN 0.458 nan 8.210 nan 0.000 0.483 164 Q N 1.460 121.122 119.800 -0.229 0.000 2.377 164 Q HA 0.286 4.627 4.340 0.002 0.000 0.271 164 Q C -1.379 174.389 176.000 -0.387 0.000 1.077 164 Q CA -0.891 54.813 55.803 -0.165 0.000 0.820 164 Q CB 2.400 31.057 28.738 -0.135 0.000 1.347 164 Q HN 0.772 nan 8.270 nan 0.000 0.444 165 D N 1.148 121.276 120.400 -0.453 0.000 2.478 165 D HA 0.174 4.816 4.640 0.002 0.000 0.269 165 D C -1.912 174.008 176.300 -0.632 0.000 1.232 165 D CA -1.720 51.623 54.000 -1.095 0.000 1.059 165 D CB 0.120 40.497 40.800 -0.706 0.000 1.104 165 D HN 0.141 nan 8.370 nan 0.000 0.566 166 P HA -0.031 nan 4.420 nan 0.000 0.220 166 P C 0.067 177.282 177.300 -0.141 0.000 1.148 166 P CA 1.252 64.195 63.100 -0.262 0.000 0.803 166 P CB 0.106 31.704 31.700 -0.170 0.000 0.782 167 D N -2.417 117.922 120.400 -0.102 0.000 2.340 167 D HA 0.211 4.853 4.640 0.002 0.000 0.220 167 D C 1.382 177.535 176.300 -0.245 0.000 1.039 167 D CA 0.818 54.745 54.000 -0.122 0.000 0.866 167 D CB -0.208 40.541 40.800 -0.084 0.000 0.913 167 D HN 0.090 nan 8.370 nan 0.000 0.523 168 G N -0.316 108.374 108.800 -0.184 0.000 2.176 168 G HA2 -0.282 3.680 3.960 0.002 0.000 0.232 168 G HA3 -0.282 3.680 3.960 0.002 0.000 0.232 168 G C -0.169 174.729 174.900 -0.004 0.000 0.986 168 G CA -0.557 44.478 45.100 -0.107 0.000 0.643 168 G HN 0.241 nan 8.290 nan 0.000 0.522 169 Y N -0.182 120.195 120.300 0.128 0.000 2.497 169 Y HA 0.462 5.015 4.550 0.005 0.000 0.334 169 Y C 0.708 176.821 175.900 0.355 0.000 1.199 169 Y CA -0.507 57.736 58.100 0.238 0.000 1.425 169 Y CB 0.362 38.969 38.460 0.245 0.000 1.291 169 Y HN 0.176 nan 8.280 nan 0.000 0.562 170 W N 4.331 125.784 121.300 0.254 0.000 2.316 170 W HA 0.513 5.173 4.660 0.001 0.000 0.311 170 W C -0.656 176.039 176.519 0.294 0.000 1.217 170 W CA -1.328 56.117 57.345 0.167 0.000 1.199 170 W CB 0.250 29.706 29.460 -0.007 0.000 1.202 170 W HN 0.235 nan 8.180 nan 0.000 0.528 171 I N 2.465 123.308 120.570 0.455 0.000 2.410 171 I HA 0.153 4.324 4.170 0.002 0.000 0.286 171 I C 0.134 176.382 176.117 0.220 0.000 1.009 171 I CA -0.980 60.528 61.300 0.347 0.000 1.111 171 I CB 1.625 39.773 38.000 0.247 0.000 1.262 171 I HN 0.324 nan 8.210 nan 0.000 0.443 172 E N 6.657 126.921 120.200 0.106 0.000 2.301 172 E HA 0.370 4.721 4.350 0.002 0.000 0.275 172 E C -1.060 175.430 176.600 -0.183 0.000 1.030 172 E CA -0.608 55.559 56.400 -0.387 0.000 0.852 172 E CB 1.110 30.441 29.700 -0.614 0.000 1.060 172 E HN 0.368 nan 8.360 nan 0.000 0.401 173 I N 6.556 126.987 120.570 -0.231 0.000 2.354 173 I HA 0.273 4.445 4.170 0.002 0.000 0.286 173 I C -0.302 175.740 176.117 -0.125 0.000 1.007 173 I CA -0.586 60.671 61.300 -0.073 0.000 1.167 173 I CB 0.383 38.413 38.000 0.050 0.000 1.320 173 I HN 0.472 nan 8.210 nan 0.000 0.458 174 L N 4.383 125.558 121.223 -0.080 0.000 2.393 174 L HA 0.751 5.092 4.340 0.002 0.000 0.260 174 L C -0.660 176.183 176.870 -0.045 0.000 1.002 174 L CA -0.683 54.107 54.840 -0.083 0.000 0.818 174 L CB 2.251 44.263 42.059 -0.079 0.000 1.369 174 L HN 0.322 nan 8.230 nan 0.000 0.412 175 N N 1.411 120.088 118.700 -0.037 0.000 2.518 175 N HA 0.496 5.237 4.740 0.002 0.000 0.254 175 N C -2.139 173.367 175.510 -0.006 0.000 0.979 175 N CA -2.404 50.636 53.050 -0.016 0.000 0.930 175 N CB 1.851 40.336 38.487 -0.003 0.000 1.152 175 N HN 0.421 nan 8.380 nan 0.000 0.505 176 P HA -0.055 nan 4.420 nan 0.000 0.219 176 P C 0.318 177.621 177.300 0.007 0.000 1.146 176 P CA 1.096 64.197 63.100 0.003 0.000 0.808 176 P CB 0.354 32.056 31.700 0.004 0.000 0.779 177 N N -0.641 118.063 118.700 0.007 0.000 2.461 177 N HA -0.007 4.735 4.740 0.002 0.000 0.188 177 N C 0.805 176.323 175.510 0.014 0.000 1.134 177 N CA 0.579 53.635 53.050 0.010 0.000 0.878 177 N CB 0.134 38.625 38.487 0.008 0.000 0.972 177 N HN 0.207 nan 8.380 nan 0.000 0.456 178 K N -0.016 120.395 120.400 0.017 0.000 2.506 178 K HA 0.306 4.628 4.320 0.002 0.000 0.204 178 K C 0.835 177.448 176.600 0.022 0.000 1.045 178 K CA -0.090 56.212 56.287 0.026 0.000 1.074 178 K CB 0.643 33.169 32.500 0.043 0.000 0.842 178 K HN 0.046 nan 8.250 nan 0.000 0.514 179 M N -0.389 119.221 119.600 0.016 0.000 2.509 179 M HA 0.164 4.645 4.480 0.002 0.000 0.250 179 M C 1.868 178.179 176.300 0.018 0.000 1.132 179 M CA 0.396 55.705 55.300 0.015 0.000 1.080 179 M CB -0.486 32.122 32.600 0.012 0.000 1.408 179 M HN 0.014 nan 8.290 nan 0.000 0.484 180 A N 0.879 123.709 122.820 0.017 0.000 2.070 180 A HA -0.110 4.211 4.320 0.002 0.000 0.220 180 A C 2.156 179.750 177.584 0.017 0.000 1.159 180 A CA 2.101 54.148 52.037 0.016 0.000 0.656 180 A CB -0.962 18.047 19.000 0.014 0.000 0.800 180 A HN 0.575 nan 8.150 nan 0.000 0.453 181 T N -2.963 111.602 114.554 0.018 0.000 3.107 181 T HA 0.262 4.613 4.350 0.002 0.000 0.249 181 T C 1.433 176.145 174.700 0.021 0.000 1.096 181 T CA 0.391 62.502 62.100 0.018 0.000 1.012 181 T CB -0.286 68.592 68.868 0.018 0.000 0.977 181 T HN 0.286 nan 8.240 nan 0.000 0.527 182 L N -0.534 120.702 121.223 0.023 0.000 2.395 182 L HA 0.342 4.683 4.340 0.002 0.000 0.218 182 L C 1.460 178.345 176.870 0.026 0.000 1.130 182 L CA 0.575 55.431 54.840 0.026 0.000 0.826 182 L CB -0.254 41.822 42.059 0.027 0.000 0.941 182 L HN 0.353 nan 8.230 nan 0.000 0.451 183 M N 0.000 119.614 119.600 0.023 0.000 2.572 183 M HA 0.000 4.481 4.480 0.002 0.000 0.227 183 M CA 0.000 55.313 55.300 0.022 0.000 0.988 183 M CB 0.000 32.613 32.600 0.022 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411