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 2f16_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.936 174.900 0.060 0.000 0.946 7 G CA 0.000 45.125 45.100 0.042 0.000 0.502 8 Y N 3.810 124.095 120.300 -0.024 0.000 2.486 8 Y HA 0.471 5.021 4.550 0.000 0.000 0.348 8 Y C -0.005 175.874 175.900 -0.035 0.000 1.000 8 Y CA -0.337 57.747 58.100 -0.026 0.000 1.253 8 Y CB 0.964 39.409 38.460 -0.025 0.000 1.140 8 Y HN 0.239 nan 8.280 nan 0.000 0.526 9 D N 4.521 124.652 120.400 -0.448 0.000 2.819 9 D HA 0.103 4.743 4.640 0.000 0.000 0.326 9 D C -0.133 175.922 176.300 -0.408 0.000 1.408 9 D CA -0.400 53.400 54.000 -0.334 0.000 0.811 9 D CB -0.078 40.617 40.800 -0.175 0.000 1.148 9 D HN 0.314 nan 8.370 nan 0.000 0.457 10 R N 0.766 120.834 120.500 -0.719 0.000 2.537 10 R HA 0.387 4.727 4.340 0.000 0.000 0.280 10 R C -0.141 176.025 176.300 -0.224 0.000 1.058 10 R CA -0.088 55.745 56.100 -0.445 0.000 1.057 10 R CB 0.864 30.877 30.300 -0.478 0.000 0.973 10 R HN 0.288 nan 8.270 nan 0.000 0.438 11 A N 6.250 128.986 122.820 -0.141 0.000 2.475 11 A HA 0.120 4.440 4.320 0.000 0.000 0.293 11 A C 1.343 178.890 177.584 -0.063 0.000 1.252 11 A CA -0.134 51.846 52.037 -0.094 0.000 0.920 11 A CB -0.098 18.857 19.000 -0.075 0.000 1.125 11 A HN 0.829 nan 8.150 nan 0.000 0.528 12 L N 1.684 122.879 121.223 -0.046 0.000 2.202 12 L HA -0.004 4.337 4.340 0.000 0.000 0.205 12 L C 1.821 178.668 176.870 -0.038 0.000 1.083 12 L CA 0.587 55.421 54.840 -0.010 0.000 0.790 12 L CB -0.291 41.784 42.059 0.027 0.000 0.942 12 L HN 0.644 nan 8.230 nan 0.000 0.452 13 S N -0.361 115.294 115.700 -0.075 0.000 3.161 13 S HA 0.009 4.479 4.470 0.000 0.000 0.214 13 S C 0.069 174.554 174.600 -0.192 0.000 1.105 13 S CA -0.282 57.841 58.200 -0.129 0.000 1.369 13 S CB 0.024 63.148 63.200 -0.127 0.000 0.959 13 S HN 0.415 nan 8.310 nan 0.000 0.572 14 D N 1.348 121.819 120.400 0.117 0.000 2.907 14 D HA -0.010 4.631 4.640 0.000 0.000 0.220 14 D C -0.793 175.694 176.300 0.311 0.000 1.098 14 D CA 0.657 54.689 54.000 0.053 0.000 1.286 14 D CB -1.349 39.430 40.800 -0.036 0.000 1.188 14 D HN 0.110 nan 8.370 nan 0.000 0.446 15 F N -0.125 119.768 119.950 -0.096 0.000 2.608 15 F HA 0.325 4.853 4.527 0.000 0.000 0.309 15 F C 0.187 175.896 175.800 -0.153 0.000 1.103 15 F CA -1.178 56.741 58.000 -0.134 0.000 0.954 15 F CB 1.798 40.743 39.000 -0.092 0.000 1.267 15 F HN -0.016 nan 8.300 nan 0.000 0.444 16 S N 1.118 116.795 115.700 -0.039 0.000 2.681 16 S HA 0.552 5.022 4.470 0.000 0.000 0.299 16 S C -2.365 172.205 174.600 -0.052 0.000 1.113 16 S CA -1.632 56.511 58.200 -0.094 0.000 1.013 16 S CB 1.806 64.795 63.200 -0.350 0.000 1.076 16 S HN 0.372 nan 8.310 nan 0.000 0.534 17 P HA -0.157 nan 4.420 nan 0.000 0.226 17 P C 0.744 177.996 177.300 -0.081 0.000 1.139 17 P CA 0.923 64.003 63.100 -0.033 0.000 0.777 17 P CB -0.326 31.374 31.700 -0.001 0.000 0.757 18 E N 0.078 120.223 120.200 -0.090 0.000 2.623 18 E HA -0.304 4.046 4.350 0.000 0.000 0.270 18 E C 1.170 177.658 176.600 -0.186 0.000 1.317 18 E CA 0.659 56.998 56.400 -0.102 0.000 0.981 18 E CB -1.401 28.250 29.700 -0.082 0.000 0.855 18 E HN 0.376 nan 8.360 nan 0.000 0.531 19 G N 0.336 109.060 108.800 -0.126 0.000 2.337 19 G HA2 -0.324 3.636 3.960 0.000 0.000 0.290 19 G HA3 -0.324 3.636 3.960 0.000 0.000 0.290 19 G C -0.153 174.907 174.900 0.266 0.000 1.003 19 G CA 1.146 46.254 45.100 0.014 0.000 0.825 19 G HN 0.671 nan 8.290 nan 0.000 0.509 20 H N -1.752 117.279 119.070 -0.064 0.000 2.676 20 H HA 0.653 5.209 4.556 0.000 0.000 0.352 20 H C -0.003 175.103 175.328 -0.369 0.000 1.193 20 H CA -1.188 54.735 56.048 -0.210 0.000 1.243 20 H CB 1.722 31.249 29.762 -0.391 0.000 1.751 20 H HN 0.098 nan 8.280 nan 0.000 0.567 21 I N 2.659 123.069 120.570 -0.266 0.000 2.537 21 I HA -0.001 4.169 4.170 0.000 0.000 0.276 21 I C -0.071 175.864 176.117 -0.303 0.000 1.063 21 I CA -0.258 60.822 61.300 -0.367 0.000 1.144 21 I CB 0.550 38.334 38.000 -0.361 0.000 1.252 21 I HN 0.526 nan 8.210 nan 0.000 0.480 22 F N 2.107 121.905 119.950 -0.254 0.000 2.120 22 F HA -0.235 4.292 4.527 0.000 0.000 0.300 22 F C 2.487 177.789 175.800 -0.829 0.000 1.095 22 F CA 1.318 58.950 58.000 -0.613 0.000 1.249 22 F CB -0.480 38.119 39.000 -0.668 0.000 0.995 22 F HN 0.487 nan 8.300 nan 0.000 0.480 23 Q N 0.006 119.639 119.800 -0.278 0.000 2.226 23 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 23 Q C 2.551 178.508 176.000 -0.073 0.000 0.975 23 Q CA 1.082 56.792 55.803 -0.154 0.000 0.866 23 Q CB -0.664 28.038 28.738 -0.059 0.000 0.915 23 Q HN 0.338 nan 8.270 nan 0.000 0.440 24 V N 0.126 119.984 119.914 -0.093 0.000 2.407 24 V HA -0.167 3.953 4.120 0.000 0.000 0.245 24 V C 2.098 178.197 176.094 0.008 0.000 1.041 24 V CA 1.447 63.728 62.300 -0.032 0.000 1.040 24 V CB -0.319 31.470 31.823 -0.057 0.000 0.671 24 V HN 0.248 nan 8.190 nan 0.000 0.455 25 E N -0.444 119.744 120.200 -0.019 0.000 2.077 25 E HA -0.199 4.151 4.350 0.000 0.000 0.193 25 E C 2.119 178.872 176.600 0.256 0.000 0.989 25 E CA 1.496 57.947 56.400 0.085 0.000 0.800 25 E CB -0.132 29.645 29.700 0.128 0.000 0.746 25 E HN 0.660 nan 8.360 nan 0.000 0.452 26 Y N -0.434 119.921 120.300 0.091 0.000 2.373 26 Y HA 0.107 4.658 4.550 0.000 0.000 0.293 26 Y C 2.094 178.020 175.900 0.044 0.000 1.129 26 Y CA 0.496 58.631 58.100 0.058 0.000 1.226 26 Y CB -1.103 37.390 38.460 0.054 0.000 1.000 26 Y HN 0.084 nan 8.280 nan 0.000 0.549 27 A N 0.242 123.176 122.820 0.190 0.000 1.902 27 A HA -0.148 4.172 4.320 0.000 0.000 0.217 27 A C 2.395 180.044 177.584 0.108 0.000 1.181 27 A CA 1.319 53.429 52.037 0.123 0.000 0.623 27 A CB -1.062 17.992 19.000 0.090 0.000 0.818 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 L N -0.559 120.727 121.223 0.105 0.000 2.046 28 L HA -0.173 4.168 4.340 0.000 0.000 0.208 28 L C 2.551 179.465 176.870 0.074 0.000 1.077 28 L CA 1.217 56.105 54.840 0.080 0.000 0.747 28 L CB -0.431 41.670 42.059 0.071 0.000 0.896 28 L HN 0.346 nan 8.230 nan 0.000 0.432 29 E N -0.028 120.230 120.200 0.096 0.000 2.209 29 E HA -0.213 4.137 4.350 0.000 0.000 0.196 29 E C 2.147 178.772 176.600 0.041 0.000 0.993 29 E CA 1.260 57.695 56.400 0.059 0.000 0.819 29 E CB -0.164 29.563 29.700 0.045 0.000 0.745 29 E HN 0.501 nan 8.360 nan 0.000 0.477 30 A N 0.579 123.434 122.820 0.058 0.000 1.968 30 A HA -0.058 4.262 4.320 0.000 0.000 0.217 30 A C 2.524 180.137 177.584 0.049 0.000 1.169 30 A CA 0.837 52.904 52.037 0.050 0.000 0.638 30 A CB -0.232 18.807 19.000 0.064 0.000 0.812 30 A HN 0.133 nan 8.150 nan 0.000 0.446 31 V N 0.331 120.276 119.914 0.052 0.000 2.379 31 V HA -0.223 3.897 4.120 0.000 0.000 0.245 31 V C 2.299 178.401 176.094 0.014 0.000 1.044 31 V CA 2.085 64.410 62.300 0.042 0.000 1.036 31 V CB -0.655 31.193 31.823 0.040 0.000 0.664 31 V HN 0.523 nan 8.190 nan 0.000 0.453 32 K N 0.243 120.650 120.400 0.011 0.000 2.152 32 K HA -0.221 4.099 4.320 0.000 0.000 0.206 32 K C 2.316 178.910 176.600 -0.010 0.000 1.048 32 K CA 1.565 57.850 56.287 -0.004 0.000 0.933 32 K CB -0.255 32.246 32.500 0.002 0.000 0.721 32 K HN 0.348 nan 8.250 nan 0.000 0.447 33 R N 1.385 121.884 120.500 -0.002 0.000 2.193 33 R HA -0.025 4.316 4.340 0.000 0.000 0.213 33 R C 0.772 177.066 176.300 -0.011 0.000 1.055 33 R CA 0.454 56.550 56.100 -0.007 0.000 0.995 33 R CB -0.075 30.225 30.300 -0.000 0.000 0.893 33 R HN 0.109 nan 8.270 nan 0.000 0.459 34 G N 0.520 109.315 108.800 -0.009 0.000 2.636 34 G HA2 0.061 4.021 3.960 0.000 0.000 0.246 34 G HA3 0.061 4.021 3.960 0.000 0.000 0.246 34 G C -0.406 174.455 174.900 -0.065 0.000 1.216 34 G CA -0.083 45.001 45.100 -0.026 0.000 0.854 34 G HN 0.367 nan 8.290 nan 0.000 0.572 35 T N -1.834 112.662 114.554 -0.096 0.000 2.916 35 T HA 0.176 4.526 4.350 0.000 0.000 0.303 35 T C 0.793 175.410 174.700 -0.138 0.000 1.025 35 T CA -0.668 61.366 62.100 -0.110 0.000 1.142 35 T CB 0.482 69.278 68.868 -0.120 0.000 0.947 35 T HN 0.730 nan 8.240 nan 0.000 0.544 36 C N 3.513 122.745 119.300 -0.113 0.000 2.550 36 C HA 0.482 4.943 4.460 0.000 0.000 0.406 36 C C 0.769 175.674 174.990 -0.142 0.000 1.366 36 C CA 0.360 59.308 59.018 -0.117 0.000 1.712 36 C CB -2.014 25.667 27.740 -0.098 0.000 2.613 36 C HN 1.203 nan 8.230 nan 0.000 0.608 37 A N 5.133 127.866 122.820 -0.145 0.000 2.449 37 A HA 0.793 5.114 4.320 0.000 0.000 0.302 37 A C -0.801 176.704 177.584 -0.132 0.000 1.048 37 A CA -0.362 51.585 52.037 -0.151 0.000 0.708 37 A CB 1.637 20.529 19.000 -0.179 0.000 1.274 37 A HN 1.789 nan 8.150 nan 0.000 0.410 38 V N 0.596 120.441 119.914 -0.116 0.000 3.114 38 V HA 0.964 5.084 4.120 0.000 0.000 0.308 38 V C -0.236 175.806 176.094 -0.088 0.000 1.168 38 V CA 0.378 62.614 62.300 -0.105 0.000 1.015 38 V CB 2.423 34.197 31.823 -0.082 0.000 1.050 38 V HN 1.867 nan 8.190 nan 0.000 0.433 39 G N 2.829 111.578 108.800 -0.085 0.000 2.753 39 G HA2 0.669 4.629 3.960 0.000 0.000 0.295 39 G HA3 0.669 4.629 3.960 0.000 0.000 0.295 39 G C -1.433 173.437 174.900 -0.050 0.000 1.437 39 G CA 0.056 45.119 45.100 -0.062 0.000 1.094 39 G HN 1.582 nan 8.290 nan 0.000 0.540 40 V N -0.576 119.333 119.914 -0.008 0.000 2.760 40 V HA 0.806 4.926 4.120 0.000 0.000 0.309 40 V C -0.440 175.701 176.094 0.078 0.000 1.077 40 V CA -1.415 60.903 62.300 0.030 0.000 0.910 40 V CB 1.769 33.674 31.823 0.136 0.000 1.008 40 V HN 0.946 nan 8.190 nan 0.000 0.424 41 K N 3.219 123.677 120.400 0.098 0.000 2.211 41 K HA 0.760 5.081 4.320 0.000 0.000 0.275 41 K C 0.354 177.084 176.600 0.216 0.000 1.024 41 K CA -0.094 56.262 56.287 0.115 0.000 0.887 41 K CB 1.805 34.332 32.500 0.044 0.000 1.084 41 K HN 0.970 nan 8.250 nan 0.000 0.463 42 G N 1.772 110.672 108.800 0.166 0.000 2.504 42 G HA2 0.000 3.961 3.960 0.000 0.000 0.257 42 G HA3 0.000 3.961 3.960 0.000 0.000 0.257 42 G C 0.223 175.205 174.900 0.137 0.000 1.451 42 G CA -0.548 44.638 45.100 0.145 0.000 1.059 42 G HN 0.746 nan 8.290 nan 0.000 0.550 43 K N -0.163 120.301 120.400 0.107 0.000 2.356 43 K HA 0.016 4.336 4.320 0.000 0.000 0.195 43 K C 0.513 177.190 176.600 0.129 0.000 1.037 43 K CA 0.863 57.209 56.287 0.099 0.000 1.014 43 K CB 0.034 32.569 32.500 0.059 0.000 0.815 43 K HN 0.583 nan 8.250 nan 0.000 0.507 44 N N 0.129 118.920 118.700 0.152 0.000 2.471 44 N HA 0.052 4.792 4.740 0.000 0.000 0.270 44 N C -0.586 175.070 175.510 0.245 0.000 1.490 44 N CA -0.244 52.899 53.050 0.156 0.000 0.850 44 N CB -0.656 37.865 38.487 0.056 0.000 1.411 44 N HN 0.232 nan 8.380 nan 0.000 0.488 45 C N -2.263 117.268 119.300 0.384 0.000 3.165 45 C HA 0.824 5.284 4.460 0.000 0.000 0.345 45 C C -1.561 173.584 174.990 0.258 0.000 1.367 45 C CA -0.693 58.600 59.018 0.458 0.000 1.205 45 C CB 1.230 29.112 27.740 0.238 0.000 1.447 45 C HN -0.038 nan 8.230 nan 0.000 0.451 46 V N 0.635 120.648 119.914 0.166 0.000 2.888 46 V HA 0.812 4.932 4.120 0.000 0.000 0.309 46 V C -0.594 175.528 176.094 0.047 0.000 1.114 46 V CA -0.447 61.875 62.300 0.037 0.000 0.940 46 V CB 1.632 33.395 31.823 -0.100 0.000 1.021 46 V HN 0.991 nan 8.190 nan 0.000 0.426 47 V N 4.663 124.593 119.914 0.027 0.000 2.604 47 V HA 0.585 4.705 4.120 0.000 0.000 0.305 47 V C -0.596 175.488 176.094 -0.017 0.000 1.043 47 V CA -0.584 61.720 62.300 0.007 0.000 0.888 47 V CB 2.004 33.828 31.823 0.001 0.000 0.995 47 V HN 0.670 nan 8.190 nan 0.000 0.429 48 L N 3.639 124.845 121.223 -0.029 0.000 2.349 48 L HA 0.822 5.162 4.340 0.000 0.000 0.278 48 L C 0.417 177.252 176.870 -0.058 0.000 0.996 48 L CA -0.313 54.500 54.840 -0.044 0.000 0.825 48 L CB 1.929 43.966 42.059 -0.038 0.000 1.243 48 L HN 0.811 nan 8.230 nan 0.000 0.412 49 G N 2.032 110.789 108.800 -0.071 0.000 2.461 49 G HA2 0.642 4.602 3.960 0.000 0.000 0.323 49 G HA3 0.642 4.602 3.960 0.000 0.000 0.323 49 G C -1.153 173.688 174.900 -0.097 0.000 1.229 49 G CA -0.269 44.781 45.100 -0.082 0.000 0.941 49 G HN 0.620 nan 8.290 nan 0.000 0.477 50 C N 0.986 120.226 119.300 -0.100 0.000 2.797 50 C HA 0.693 5.153 4.460 0.000 0.000 0.306 50 C C 0.034 174.961 174.990 -0.105 0.000 1.207 50 C CA -1.003 57.943 59.018 -0.120 0.000 1.507 50 C CB 1.514 29.171 27.740 -0.139 0.000 2.028 50 C HN 0.960 nan 8.230 nan 0.000 0.475 51 E N 1.249 121.383 120.200 -0.110 0.000 2.248 51 E HA 0.649 4.999 4.350 0.000 0.000 0.272 51 E C -0.881 175.668 176.600 -0.085 0.000 1.008 51 E CA -0.642 55.705 56.400 -0.090 0.000 0.856 51 E CB 1.024 30.672 29.700 -0.086 0.000 1.120 51 E HN 0.550 nan 8.360 nan 0.000 0.397 52 R N 2.072 122.534 120.500 -0.065 0.000 2.295 52 R HA 0.309 4.649 4.340 0.000 0.000 0.324 52 R C 0.208 176.481 176.300 -0.045 0.000 0.968 52 R CA -0.814 55.254 56.100 -0.054 0.000 0.837 52 R CB 1.566 31.842 30.300 -0.041 0.000 1.133 52 R HN 0.495 nan 8.270 nan 0.000 0.450 53 R N 0.682 121.156 120.500 -0.043 0.000 2.980 53 R HA 0.027 4.367 4.340 0.000 0.000 0.285 53 R C -0.213 176.071 176.300 -0.025 0.000 1.072 53 R CA 0.675 56.755 56.100 -0.034 0.000 1.203 53 R CB 0.441 30.724 30.300 -0.028 0.000 1.163 53 R HN 0.541 nan 8.270 nan 0.000 0.545 54 S N -0.829 114.858 115.700 -0.021 0.000 2.865 54 S HA 0.059 4.529 4.470 0.000 0.000 0.240 54 S C 0.179 174.771 174.600 -0.014 0.000 0.795 54 S CA -0.412 57.778 58.200 -0.017 0.000 1.073 54 S CB 0.922 64.112 63.200 -0.017 0.000 1.393 54 S HN 0.681 nan 8.310 nan 0.000 0.491 55 T N 2.045 116.592 114.554 -0.012 0.000 2.995 55 T HA 0.164 4.514 4.350 0.000 0.000 0.269 55 T C 0.127 174.823 174.700 -0.008 0.000 1.091 55 T CA 0.917 63.010 62.100 -0.010 0.000 1.128 55 T CB 0.011 68.874 68.868 -0.009 0.000 0.891 55 T HN 0.176 nan 8.240 nan 0.000 0.492 56 L N 1.005 122.224 121.223 -0.007 0.000 2.526 56 L HA 0.542 4.882 4.340 0.000 0.000 0.263 56 L C -0.774 176.093 176.870 -0.006 0.000 0.943 56 L CA -0.879 53.958 54.840 -0.005 0.000 0.859 56 L CB 2.025 44.082 42.059 -0.003 0.000 1.313 56 L HN -0.171 nan 8.230 nan 0.000 0.406 57 K N 3.987 124.384 120.400 -0.005 0.000 2.541 57 K HA 0.667 4.987 4.320 0.000 0.000 0.250 57 K C -0.788 175.810 176.600 -0.004 0.000 0.950 57 K CA -0.399 55.885 56.287 -0.005 0.000 0.805 57 K CB 1.888 34.384 32.500 -0.007 0.000 1.166 57 K HN 0.509 nan 8.250 nan 0.000 0.430 58 L N 3.126 124.348 121.223 -0.002 0.000 3.859 58 L HA 0.027 4.368 4.340 0.000 0.000 0.524 58 L C -0.544 176.326 176.870 -0.000 0.000 0.786 58 L CA 0.428 55.267 54.840 -0.001 0.000 1.941 58 L CB -0.688 41.370 42.059 -0.001 0.000 1.526 58 L HN 0.677 nan 8.230 nan 0.000 0.444 59 Q N -0.075 119.725 119.800 -0.000 0.000 2.527 59 Q HA 0.289 4.629 4.340 0.000 0.000 0.189 59 Q C -0.383 175.618 176.000 0.002 0.000 1.116 59 Q CA 0.265 56.069 55.803 0.001 0.000 1.169 59 Q CB 0.509 29.247 28.738 0.001 0.000 1.211 59 Q HN 0.247 nan 8.270 nan 0.000 0.649 60 D N 0.354 120.756 120.400 0.003 0.000 2.378 60 D HA 0.065 4.705 4.640 0.000 0.000 0.265 60 D C -0.538 175.765 176.300 0.005 0.000 1.229 60 D CA -0.357 53.645 54.000 0.004 0.000 0.914 60 D CB 0.404 41.207 40.800 0.005 0.000 1.140 60 D HN 0.515 nan 8.370 nan 0.000 0.516 61 T N 1.410 115.966 114.554 0.004 0.000 4.161 61 T HA -0.101 4.250 4.350 0.000 0.000 0.261 61 T C 2.083 176.787 174.700 0.006 0.000 1.039 61 T CA 0.032 62.135 62.100 0.004 0.000 1.058 61 T CB -1.574 67.295 68.868 0.002 0.000 1.171 61 T HN 0.615 nan 8.240 nan 0.000 0.635 62 I N -2.029 118.547 120.570 0.009 0.000 2.808 62 I HA -0.207 3.964 4.170 0.000 0.000 0.275 62 I C 0.470 176.595 176.117 0.013 0.000 1.168 62 I CA 0.689 61.995 61.300 0.011 0.000 1.471 62 I CB -1.878 36.127 38.000 0.009 0.000 1.160 62 I HN 0.169 nan 8.210 nan 0.000 0.478 63 T N 4.983 119.545 114.554 0.013 0.000 2.870 63 T HA 0.241 4.591 4.350 0.000 0.000 0.300 63 T C -1.791 172.922 174.700 0.022 0.000 0.989 63 T CA -0.698 61.412 62.100 0.016 0.000 1.139 63 T CB 0.397 69.273 68.868 0.013 0.000 0.920 63 T HN 0.301 nan 8.240 nan 0.000 0.537 64 P HA 0.039 nan 4.420 nan 0.000 0.260 64 P C 0.000 177.329 177.300 0.048 0.000 1.172 64 P CA -0.150 62.975 63.100 0.042 0.000 0.760 64 P CB 0.328 32.059 31.700 0.052 0.000 0.773 65 S N 2.111 117.838 115.700 0.045 0.000 2.632 65 S HA 0.241 4.711 4.470 0.000 0.000 0.267 65 S C 1.124 175.762 174.600 0.064 0.000 1.276 65 S CA -0.497 57.725 58.200 0.037 0.000 0.998 65 S CB 1.520 64.735 63.200 0.024 0.000 0.953 65 S HN 0.268 nan 8.310 nan 0.000 0.547 66 K N 0.231 120.644 120.400 0.021 0.000 2.186 66 K HA 0.250 4.570 4.320 0.000 0.000 0.202 66 K C -0.051 176.575 176.600 0.043 0.000 1.052 66 K CA 0.441 56.725 56.287 -0.005 0.000 0.965 66 K CB -0.241 32.172 32.500 -0.145 0.000 0.746 66 K HN 0.558 nan 8.250 nan 0.000 0.457 67 V N 1.442 121.372 119.914 0.027 0.000 2.383 67 V HA 0.287 4.407 4.120 0.000 0.000 0.275 67 V C -0.458 175.667 176.094 0.051 0.000 1.036 67 V CA -0.588 61.733 62.300 0.035 0.000 0.889 67 V CB 1.448 33.273 31.823 0.004 0.000 0.985 67 V HN 0.061 nan 8.190 nan 0.000 0.459 68 S N 4.409 120.146 115.700 0.062 0.000 2.503 68 S HA 0.507 4.977 4.470 0.000 0.000 0.301 68 S C -0.388 174.224 174.600 0.021 0.000 1.087 68 S CA -0.931 57.294 58.200 0.043 0.000 1.042 68 S CB 1.467 64.694 63.200 0.045 0.000 1.043 68 S HN 0.642 nan 8.310 nan 0.000 0.489 69 K N 2.414 122.824 120.400 0.016 0.000 2.258 69 K HA 0.312 4.632 4.320 0.000 0.000 0.284 69 K C 0.435 177.035 176.600 -0.000 0.000 1.051 69 K CA -0.458 55.833 56.287 0.008 0.000 0.923 69 K CB 0.549 33.060 32.500 0.019 0.000 1.046 69 K HN 0.434 nan 8.250 nan 0.000 0.474 70 I N 0.955 121.513 120.570 -0.020 0.000 2.494 70 I HA -0.004 4.166 4.170 0.000 0.000 0.250 70 I C 0.728 176.843 176.117 -0.003 0.000 1.112 70 I CA 1.154 62.441 61.300 -0.022 0.000 1.438 70 I CB -0.392 37.580 38.000 -0.047 0.000 1.111 70 I HN 0.674 nan 8.210 nan 0.000 0.431 71 D N -1.188 119.212 120.400 -0.001 0.000 2.664 71 D HA 0.160 4.800 4.640 0.000 0.000 0.292 71 D C 0.884 177.251 176.300 0.112 0.000 1.214 71 D CA 0.227 54.276 54.000 0.081 0.000 0.932 71 D CB 1.503 42.415 40.800 0.187 0.000 1.420 71 D HN -0.078 nan 8.370 nan 0.000 0.471 72 S N -0.381 115.426 115.700 0.179 0.000 2.469 72 S HA -0.193 4.277 4.470 0.000 0.000 0.238 72 S C 1.353 176.078 174.600 0.208 0.000 0.998 72 S CA 1.431 59.722 58.200 0.152 0.000 0.957 72 S CB -0.544 62.724 63.200 0.113 0.000 0.764 72 S HN 0.632 nan 8.310 nan 0.000 0.514 73 H N -0.490 118.610 119.070 0.051 0.000 2.755 73 H HA 0.555 5.111 4.556 0.000 0.000 0.273 73 H C -0.229 175.150 175.328 0.086 0.000 1.055 73 H CA -0.373 55.728 56.048 0.088 0.000 1.191 73 H CB -0.314 29.503 29.762 0.091 0.000 1.536 73 H HN 0.304 nan 8.280 nan 0.000 0.529 74 V N 2.123 121.833 119.914 -0.340 0.000 2.760 74 V HA 0.460 4.581 4.120 0.000 0.000 0.309 74 V C -0.061 175.958 176.094 -0.125 0.000 1.077 74 V CA -0.888 61.230 62.300 -0.303 0.000 0.910 74 V CB 2.191 33.733 31.823 -0.469 0.000 1.008 74 V HN 0.259 nan 8.190 nan 0.000 0.424 75 V N 2.519 122.387 119.914 -0.076 0.000 2.960 75 V HA 0.856 4.976 4.120 0.000 0.000 0.315 75 V C -0.917 175.163 176.094 -0.023 0.000 1.087 75 V CA -0.990 61.291 62.300 -0.032 0.000 0.982 75 V CB 2.147 33.965 31.823 -0.008 0.000 1.039 75 V HN 0.821 nan 8.190 nan 0.000 0.437 76 L N 2.673 123.897 121.223 0.002 0.000 2.436 76 L HA 0.851 5.192 4.340 0.000 0.000 0.268 76 L C -0.151 176.763 176.870 0.072 0.000 0.974 76 L CA 0.001 54.855 54.840 0.022 0.000 0.826 76 L CB 2.125 44.188 42.059 0.007 0.000 1.291 76 L HN 1.161 nan 8.230 nan 0.000 0.406 77 S N 3.074 118.818 115.700 0.073 0.000 2.677 77 S HA 0.885 5.355 4.470 0.000 0.000 0.304 77 S C -0.674 174.023 174.600 0.161 0.000 1.108 77 S CA -0.556 57.696 58.200 0.087 0.000 0.944 77 S CB 2.038 65.220 63.200 -0.031 0.000 1.127 77 S HN 0.715 nan 8.310 nan 0.000 0.511 78 F N -1.938 117.982 119.950 -0.051 0.000 2.831 78 F HA 0.863 5.391 4.527 0.000 0.000 0.318 78 F C -1.221 174.551 175.800 -0.047 0.000 1.174 78 F CA -0.868 57.100 58.000 -0.053 0.000 0.918 78 F CB 1.209 40.179 39.000 -0.051 0.000 1.364 78 F HN 0.583 nan 8.300 nan 0.000 0.475 79 S N 0.281 115.968 115.700 -0.022 0.000 2.614 79 S HA 0.814 5.284 4.470 0.000 0.000 0.275 79 S C -0.234 174.458 174.600 0.153 0.000 1.161 79 S CA -0.079 58.065 58.200 -0.093 0.000 0.969 79 S CB 1.146 64.288 63.200 -0.097 0.000 1.059 79 S HN 1.733 nan 8.310 nan 0.000 0.482 80 G N 2.002 110.903 108.800 0.169 0.000 2.240 80 G HA2 0.038 3.998 3.960 0.000 0.000 0.199 80 G HA3 0.038 3.998 3.960 0.000 0.000 0.199 80 G C -1.720 173.318 174.900 0.230 0.000 1.342 80 G CA -1.077 44.132 45.100 0.181 0.000 1.145 80 G HN 0.678 nan 8.290 nan 0.000 0.477 81 L N 2.213 123.538 121.223 0.171 0.000 2.433 81 L HA 0.209 4.550 4.340 0.000 0.000 0.275 81 L C 1.703 178.640 176.870 0.112 0.000 1.128 81 L CA -0.143 54.771 54.840 0.122 0.000 0.875 81 L CB 0.334 42.431 42.059 0.063 0.000 1.171 81 L HN 0.638 nan 8.230 nan 0.000 0.463 82 N N 2.727 121.523 118.700 0.160 0.000 2.043 82 N HA -0.236 4.504 4.740 0.000 0.000 0.193 82 N C 1.905 177.375 175.510 -0.066 0.000 1.037 82 N CA 1.341 54.452 53.050 0.102 0.000 0.851 82 N CB 0.005 38.589 38.487 0.163 0.000 1.027 82 N HN 0.830 nan 8.380 nan 0.000 0.422 83 A N 1.515 124.326 122.820 -0.015 0.000 1.917 83 A HA -0.235 4.085 4.320 0.000 0.000 0.219 83 A C 1.701 179.256 177.584 -0.048 0.000 1.182 83 A CA 1.969 53.988 52.037 -0.030 0.000 0.633 83 A CB -0.542 18.451 19.000 -0.010 0.000 0.819 83 A HN 0.202 nan 8.150 nan 0.000 0.448 84 D N -0.294 120.086 120.400 -0.034 0.000 2.144 84 D HA -0.116 4.524 4.640 0.000 0.000 0.199 84 D C 2.472 178.753 176.300 -0.032 0.000 0.984 84 D CA 1.690 55.711 54.000 0.034 0.000 0.834 84 D CB -0.301 40.558 40.800 0.099 0.000 0.955 84 D HN 0.606 nan 8.370 nan 0.000 0.465 85 S N 0.185 115.713 115.700 -0.286 0.000 2.402 85 S HA -0.113 4.358 4.470 0.000 0.000 0.229 85 S C 1.897 176.270 174.600 -0.378 0.000 1.021 85 S CA 0.462 58.324 58.200 -0.563 0.000 0.974 85 S CB -0.156 62.125 63.200 -1.531 0.000 0.800 85 S HN 0.166 nan 8.310 nan 0.000 0.484 86 R N 0.560 120.914 120.500 -0.243 0.000 2.081 86 R HA 0.004 4.344 4.340 0.000 0.000 0.235 86 R C 2.204 178.452 176.300 -0.087 0.000 1.131 86 R CA 1.565 57.583 56.100 -0.136 0.000 0.960 86 R CB -0.599 29.656 30.300 -0.075 0.000 0.856 86 R HN 0.414 nan 8.270 nan 0.000 0.436 87 I N 1.272 121.817 120.570 -0.041 0.000 2.163 87 I HA -0.278 3.892 4.170 0.000 0.000 0.243 87 I C 2.445 178.526 176.117 -0.060 0.000 1.085 87 I CA 1.516 62.828 61.300 0.019 0.000 1.347 87 I CB -1.088 37.010 38.000 0.163 0.000 1.044 87 I HN 0.199 nan 8.210 nan 0.000 0.408 88 L N -0.131 120.969 121.223 -0.205 0.000 2.046 88 L HA -0.221 4.119 4.340 0.000 0.000 0.208 88 L C 2.568 179.337 176.870 -0.168 0.000 1.077 88 L CA 0.968 55.612 54.840 -0.328 0.000 0.747 88 L CB -0.454 41.293 42.059 -0.521 0.000 0.896 88 L HN 0.137 nan 8.230 nan 0.000 0.432 89 I N 0.117 120.599 120.570 -0.148 0.000 2.179 89 I HA -0.267 3.904 4.170 0.000 0.000 0.242 89 I C 2.571 178.667 176.117 -0.035 0.000 1.088 89 I CA 1.348 62.596 61.300 -0.086 0.000 1.357 89 I CB -0.836 37.109 38.000 -0.091 0.000 1.051 89 I HN 0.236 nan 8.210 nan 0.000 0.409 90 E N 1.310 121.494 120.200 -0.027 0.000 2.051 90 E HA -0.211 4.140 4.350 0.000 0.000 0.192 90 E C 2.118 178.737 176.600 0.032 0.000 0.991 90 E CA 1.656 58.059 56.400 0.004 0.000 0.799 90 E CB -0.160 29.546 29.700 0.010 0.000 0.748 90 E HN 0.363 nan 8.360 nan 0.000 0.449 91 K N -0.184 120.248 120.400 0.054 0.000 2.097 91 K HA -0.090 4.230 4.320 0.000 0.000 0.206 91 K C 2.133 178.850 176.600 0.194 0.000 1.049 91 K CA 1.122 57.495 56.287 0.145 0.000 0.933 91 K CB -0.187 32.415 32.500 0.170 0.000 0.717 91 K HN 0.221 nan 8.250 nan 0.000 0.442 92 A N 1.456 124.362 122.820 0.143 0.000 1.929 92 A HA -0.106 4.214 4.320 0.000 0.000 0.216 92 A C 2.053 179.636 177.584 -0.001 0.000 1.176 92 A CA 0.936 53.033 52.037 0.100 0.000 0.628 92 A CB -0.257 18.783 19.000 0.066 0.000 0.816 92 A HN 0.180 nan 8.150 nan 0.000 0.444 93 R N -0.708 119.794 120.500 0.004 0.000 2.092 93 R HA -0.056 4.284 4.340 0.000 0.000 0.231 93 R C 1.970 178.264 176.300 -0.010 0.000 1.119 93 R CA 1.352 57.451 56.100 -0.003 0.000 0.970 93 R CB -0.389 29.913 30.300 0.003 0.000 0.864 93 R HN 0.385 nan 8.270 nan 0.000 0.440 94 V N 0.758 120.667 119.914 -0.010 0.000 2.323 94 V HA -0.194 3.926 4.120 0.000 0.000 0.244 94 V C 2.168 178.225 176.094 -0.061 0.000 1.041 94 V CA 1.886 64.177 62.300 -0.017 0.000 1.025 94 V CB -0.348 31.479 31.823 0.007 0.000 0.656 94 V HN 0.253 nan 8.190 nan 0.000 0.451 95 E N 0.893 121.002 120.200 -0.152 0.000 2.209 95 E HA -0.175 4.175 4.350 0.000 0.000 0.196 95 E C 1.994 178.520 176.600 -0.124 0.000 0.993 95 E CA 1.529 57.757 56.400 -0.287 0.000 0.819 95 E CB -0.370 28.789 29.700 -0.902 0.000 0.745 95 E HN 0.533 nan 8.360 nan 0.000 0.477 96 A N 0.239 123.016 122.820 -0.072 0.000 1.898 96 A HA -0.166 4.154 4.320 0.000 0.000 0.216 96 A C 2.102 179.696 177.584 0.017 0.000 1.181 96 A CA 1.417 53.446 52.037 -0.013 0.000 0.620 96 A CB -0.416 18.587 19.000 0.004 0.000 0.819 96 A HN 0.214 nan 8.150 nan 0.000 0.442 97 Q N -0.346 119.457 119.800 0.005 0.000 2.079 97 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 97 Q C 2.439 178.443 176.000 0.007 0.000 0.974 97 Q CA 1.591 57.400 55.803 0.010 0.000 0.840 97 Q CB -0.871 27.869 28.738 0.004 0.000 0.898 97 Q HN 0.631 nan 8.270 nan 0.000 0.430 98 S N 0.209 115.906 115.700 -0.005 0.000 2.370 98 S HA -0.208 4.262 4.470 0.000 0.000 0.226 98 S C 1.917 176.508 174.600 -0.015 0.000 1.033 98 S CA 1.259 59.450 58.200 -0.015 0.000 1.011 98 S CB -0.254 62.929 63.200 -0.028 0.000 0.852 98 S HN 0.472 nan 8.310 nan 0.000 0.457 99 H N 1.274 120.282 119.070 -0.102 0.000 2.353 99 H HA 0.041 4.598 4.556 0.000 0.000 0.300 99 H C 2.268 177.522 175.328 -0.124 0.000 1.090 99 H CA 1.735 57.692 56.048 -0.152 0.000 1.327 99 H CB -0.119 29.498 29.762 -0.241 0.000 1.383 99 H HN 0.432 nan 8.280 nan 0.000 0.508 100 R N -0.284 120.275 120.500 0.099 0.000 2.075 100 R HA -0.107 4.233 4.340 0.000 0.000 0.232 100 R C 2.471 178.761 176.300 -0.017 0.000 1.126 100 R CA 1.099 57.228 56.100 0.049 0.000 0.963 100 R CB -0.250 30.068 30.300 0.029 0.000 0.858 100 R HN 0.176 nan 8.270 nan 0.000 0.435 101 L N 0.876 122.083 121.223 -0.026 0.000 2.141 101 L HA -0.123 4.217 4.340 0.000 0.000 0.209 101 L C 2.132 178.966 176.870 -0.061 0.000 1.094 101 L CA 2.180 56.998 54.840 -0.037 0.000 0.763 101 L CB -0.472 41.571 42.059 -0.027 0.000 0.908 101 L HN 0.318 nan 8.230 nan 0.000 0.437 102 T N -5.160 109.332 114.554 -0.102 0.000 3.042 102 T HA 0.068 4.418 4.350 0.000 0.000 0.245 102 T C 1.625 176.229 174.700 -0.161 0.000 1.029 102 T CA 0.149 62.175 62.100 -0.122 0.000 1.120 102 T CB -0.256 68.534 68.868 -0.130 0.000 0.917 102 T HN 0.101 nan 8.240 nan 0.000 0.467 103 L N 0.990 122.058 121.223 -0.259 0.000 2.509 103 L HA 0.346 4.687 4.340 0.000 0.000 0.222 103 L C 0.823 177.617 176.870 -0.127 0.000 1.123 103 L CA 1.033 55.718 54.840 -0.258 0.000 0.856 103 L CB -1.480 40.268 42.059 -0.518 0.000 0.985 103 L HN 0.520 nan 8.230 nan 0.000 0.456 104 E N 1.033 121.179 120.200 -0.089 0.000 2.320 104 E HA -0.228 4.123 4.350 0.000 0.000 0.234 104 E C -0.446 176.140 176.600 -0.023 0.000 1.183 104 E CA 0.513 56.886 56.400 -0.044 0.000 0.713 104 E CB -0.787 28.888 29.700 -0.041 0.000 1.226 104 E HN 0.340 nan 8.360 nan 0.000 0.382 105 D N -0.888 119.517 120.400 0.009 0.000 2.746 105 D HA 0.140 4.780 4.640 0.000 0.000 0.211 105 D C -2.756 173.591 176.300 0.079 0.000 1.242 105 D CA -1.190 52.825 54.000 0.025 0.000 0.790 105 D CB 1.380 42.199 40.800 0.032 0.000 1.744 105 D HN -0.221 nan 8.370 nan 0.000 0.520 106 P HA 0.107 nan 4.420 nan 0.000 0.271 106 P C 0.237 177.402 177.300 -0.225 0.000 1.233 106 P CA -0.506 62.526 63.100 -0.113 0.000 0.789 106 P CB 0.402 31.915 31.700 -0.311 0.000 0.951 107 V N -0.977 118.728 119.914 -0.348 0.000 2.963 107 V HA 0.243 4.364 4.120 0.000 0.000 0.306 107 V C 0.836 176.903 176.094 -0.044 0.000 1.077 107 V CA -0.174 61.807 62.300 -0.531 0.000 1.124 107 V CB -0.636 30.978 31.823 -0.349 0.000 0.987 107 V HN 0.769 nan 8.190 nan 0.000 0.487 108 T N 0.868 115.392 114.554 -0.051 0.000 2.788 108 T HA 0.382 4.732 4.350 0.000 0.000 0.280 108 T C 1.024 175.768 174.700 0.073 0.000 0.984 108 T CA -0.038 62.109 62.100 0.079 0.000 0.972 108 T CB 1.292 70.214 68.868 0.089 0.000 1.039 108 T HN 0.561 nan 8.240 nan 0.000 0.530 109 V N 0.510 120.466 119.914 0.069 0.000 2.719 109 V HA -0.045 4.076 4.120 0.000 0.000 0.252 109 V C 2.817 178.836 176.094 -0.124 0.000 1.065 109 V CA 1.542 63.846 62.300 0.006 0.000 1.086 109 V CB -0.970 30.901 31.823 0.079 0.000 0.700 109 V HN 0.961 nan 8.190 nan 0.000 0.467 110 E N -0.058 120.064 120.200 -0.131 0.000 2.107 110 E HA -0.223 4.127 4.350 0.000 0.000 0.191 110 E C 2.109 178.568 176.600 -0.236 0.000 0.982 110 E CA 1.266 57.434 56.400 -0.387 0.000 0.809 110 E CB -0.107 29.524 29.700 -0.114 0.000 0.756 110 E HN 0.701 nan 8.360 nan 0.000 0.459 111 Y N 1.139 121.344 120.300 -0.159 0.000 2.133 111 Y HA -0.199 4.351 4.550 0.000 0.000 0.287 111 Y C 2.309 178.126 175.900 -0.139 0.000 1.134 111 Y CA 1.443 59.473 58.100 -0.117 0.000 1.133 111 Y CB -0.376 38.029 38.460 -0.092 0.000 0.987 111 Y HN 0.037 nan 8.280 nan 0.000 0.502 112 L N -0.115 121.135 121.223 0.045 0.000 2.079 112 L HA -0.216 4.124 4.340 0.000 0.000 0.210 112 L C 1.911 178.692 176.870 -0.149 0.000 1.081 112 L CA 2.569 57.403 54.840 -0.010 0.000 0.752 112 L CB -1.241 40.810 42.059 -0.015 0.000 0.896 112 L HN 0.378 nan 8.230 nan 0.000 0.433 113 T N -0.583 113.803 114.554 -0.281 0.000 2.812 113 T HA -0.197 4.153 4.350 0.000 0.000 0.264 113 T C 1.901 176.212 174.700 -0.649 0.000 1.042 113 T CA 1.442 63.304 62.100 -0.396 0.000 1.140 113 T CB -0.168 68.409 68.868 -0.485 0.000 0.870 113 T HN 0.340 nan 8.240 nan 0.000 0.445 114 R N -0.305 119.721 120.500 -0.790 0.000 2.120 114 R HA -0.140 4.200 4.340 0.000 0.000 0.234 114 R C 2.236 178.206 176.300 -0.550 0.000 1.123 114 R CA 1.228 56.781 56.100 -0.912 0.000 0.975 114 R CB -0.408 29.538 30.300 -0.590 0.000 0.866 114 R HN 0.486 nan 8.270 nan 0.000 0.446 115 Y N 0.342 120.311 120.300 -0.551 0.000 2.130 115 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 115 Y C 1.988 177.712 175.900 -0.294 0.000 1.124 115 Y CA 1.694 59.559 58.100 -0.390 0.000 1.118 115 Y CB -0.484 37.779 38.460 -0.328 0.000 0.994 115 Y HN -0.149 nan 8.280 nan 0.000 0.497 116 V N 0.919 120.633 119.914 -0.334 0.000 2.282 116 V HA -0.388 3.732 4.120 0.000 0.000 0.249 116 V C 2.717 178.553 176.094 -0.429 0.000 1.057 116 V CA 2.044 64.105 62.300 -0.399 0.000 1.032 116 V CB -1.744 29.932 31.823 -0.245 0.000 0.645 116 V HN 0.595 nan 8.190 nan 0.000 0.447 117 A N 0.456 123.043 122.820 -0.388 0.000 1.883 117 A HA -0.150 4.170 4.320 0.000 0.000 0.217 117 A C 2.444 179.887 177.584 -0.236 0.000 1.186 117 A CA 2.153 54.018 52.037 -0.287 0.000 0.624 117 A CB -1.332 17.456 19.000 -0.354 0.000 0.822 117 A HN 0.554 nan 8.150 nan 0.000 0.444 118 G N -0.703 107.918 108.800 -0.299 0.000 2.418 118 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 118 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 118 G C 1.508 176.291 174.900 -0.195 0.000 1.158 118 G CA 1.221 46.193 45.100 -0.213 0.000 0.771 118 G HN 0.333 nan 8.290 nan 0.000 0.545 119 V N 0.414 120.119 119.914 -0.349 0.000 2.343 119 V HA -0.257 3.863 4.120 0.000 0.000 0.247 119 V C 2.898 178.969 176.094 -0.040 0.000 1.051 119 V CA 2.266 64.425 62.300 -0.234 0.000 1.036 119 V CB -0.556 30.988 31.823 -0.464 0.000 0.654 119 V HN 0.432 nan 8.190 nan 0.000 0.451 120 Q N -0.842 118.853 119.800 -0.176 0.000 2.079 120 Q HA -0.236 4.105 4.340 0.000 0.000 0.200 120 Q C 2.459 178.530 176.000 0.118 0.000 0.974 120 Q CA 1.495 57.281 55.803 -0.028 0.000 0.840 120 Q CB -0.260 28.403 28.738 -0.126 0.000 0.898 120 Q HN 0.547 nan 8.270 nan 0.000 0.430 121 Q N 1.197 121.023 119.800 0.044 0.000 2.084 121 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 121 Q C 1.962 178.015 176.000 0.088 0.000 0.978 121 Q CA 1.436 57.273 55.803 0.057 0.000 0.844 121 Q CB -0.103 28.651 28.738 0.026 0.000 0.898 121 Q HN 0.266 nan 8.270 nan 0.000 0.426 122 R N -0.794 119.772 120.500 0.109 0.000 2.091 122 R HA -0.178 4.163 4.340 0.000 0.000 0.238 122 R C 1.788 178.158 176.300 0.117 0.000 1.136 122 R CA 1.566 57.725 56.100 0.099 0.000 0.959 122 R CB -0.225 30.136 30.300 0.101 0.000 0.856 122 R HN 0.281 nan 8.270 nan 0.000 0.437 123 Y N -0.184 120.150 120.300 0.056 0.000 2.632 123 Y HA -0.087 4.463 4.550 0.000 0.000 0.301 123 Y C 2.139 178.030 175.900 -0.015 0.000 1.172 123 Y CA 1.363 59.477 58.100 0.023 0.000 1.328 123 Y CB 0.036 38.520 38.460 0.040 0.000 1.016 123 Y HN 0.227 nan 8.280 nan 0.000 0.529 124 T N -2.966 111.655 114.554 0.111 0.000 3.040 124 T HA 0.002 4.352 4.350 0.000 0.000 0.250 124 T C 0.851 175.521 174.700 -0.049 0.000 1.058 124 T CA 0.208 62.320 62.100 0.019 0.000 0.988 124 T CB -0.046 68.826 68.868 0.007 0.000 0.993 124 T HN 0.482 nan 8.240 nan 0.000 0.519 125 Q N 0.383 120.157 119.800 -0.043 0.000 2.248 125 Q HA 0.505 4.845 4.340 0.000 0.000 0.324 125 Q C -1.140 174.817 176.000 -0.072 0.000 0.867 125 Q CA -0.586 55.175 55.803 -0.069 0.000 1.101 125 Q CB 0.689 29.392 28.738 -0.059 0.000 1.328 125 Q HN 0.153 nan 8.270 nan 0.000 0.408 126 S N 0.074 115.717 115.700 -0.094 0.000 2.521 126 S HA 0.750 5.220 4.470 0.000 0.000 0.295 126 S C 0.031 174.558 174.600 -0.122 0.000 1.098 126 S CA -0.474 57.653 58.200 -0.122 0.000 0.999 126 S CB 1.712 64.796 63.200 -0.194 0.000 1.034 126 S HN 0.527 nan 8.310 nan 0.000 0.483 127 G N 0.283 109.014 108.800 -0.116 0.000 2.527 127 G HA2 0.449 4.410 3.960 0.000 0.000 0.248 127 G HA3 0.449 4.410 3.960 0.000 0.000 0.248 127 G C 1.085 175.917 174.900 -0.114 0.000 1.231 127 G CA 0.182 45.207 45.100 -0.126 0.000 0.838 127 G HN 1.528 nan 8.290 nan 0.000 0.570 128 G N -1.397 107.340 108.800 -0.105 0.000 2.168 128 G HA2 0.030 3.990 3.960 0.000 0.000 0.263 128 G HA3 0.030 3.990 3.960 0.000 0.000 0.263 128 G C 0.364 175.338 174.900 0.124 0.000 0.977 128 G CA 1.110 46.260 45.100 0.084 0.000 0.659 128 G HN 2.181 nan 8.290 nan 0.000 0.533 129 V N -2.672 117.248 119.914 0.009 0.000 3.007 129 V HA 0.959 5.079 4.120 0.000 0.000 0.311 129 V C -0.094 176.003 176.094 0.006 0.000 1.120 129 V CA -0.754 61.536 62.300 -0.016 0.000 0.980 129 V CB 1.778 33.503 31.823 -0.162 0.000 1.033 129 V HN 0.951 nan 8.190 nan 0.000 0.429 130 R N 2.355 122.866 120.500 0.018 0.000 2.643 130 R HA 0.821 5.161 4.340 0.000 0.000 0.272 130 R C -2.824 173.478 176.300 0.003 0.000 0.995 130 R CA -1.837 54.269 56.100 0.009 0.000 1.032 130 R CB 1.137 31.438 30.300 0.001 0.000 1.126 130 R HN 0.501 nan 8.270 nan 0.000 0.505 131 P HA 0.047 nan 4.420 nan 0.000 0.272 131 P C -0.991 176.271 177.300 -0.064 0.000 1.240 131 P CA -0.199 62.923 63.100 0.036 0.000 0.791 131 P CB 0.298 32.035 31.700 0.062 0.000 0.978 132 F N 0.101 120.014 119.950 -0.062 0.000 2.456 132 F HA 0.282 4.809 4.527 0.000 0.000 0.358 132 F C 1.751 177.523 175.800 -0.046 0.000 1.095 132 F CA 0.455 58.389 58.000 -0.111 0.000 1.216 132 F CB 0.033 38.914 39.000 -0.197 0.000 1.125 132 F HN 0.261 nan 8.300 nan 0.000 0.549 133 G N 3.570 112.442 108.800 0.121 0.000 3.541 133 G HA2 0.445 4.406 3.960 0.000 0.000 0.253 133 G HA3 0.445 4.406 3.960 0.000 0.000 0.253 133 G C -0.791 174.181 174.900 0.120 0.000 1.017 133 G CA -0.074 45.087 45.100 0.102 0.000 1.832 133 G HN 0.427 nan 8.290 nan 0.000 0.649 134 V N -0.610 119.381 119.914 0.128 0.000 3.087 134 V HA 0.690 4.810 4.120 0.000 0.000 0.306 134 V C -0.430 175.707 176.094 0.072 0.000 1.187 134 V CA -0.867 61.501 62.300 0.112 0.000 0.999 134 V CB 2.264 34.118 31.823 0.052 0.000 1.049 134 V HN 0.225 nan 8.190 nan 0.000 0.431 135 S N 1.195 116.946 115.700 0.085 0.000 2.536 135 S HA 0.859 5.329 4.470 0.000 0.000 0.287 135 S C -0.431 174.204 174.600 0.059 0.000 1.101 135 S CA -0.319 57.907 58.200 0.042 0.000 0.950 135 S CB 1.924 65.135 63.200 0.019 0.000 1.056 135 S HN 1.142 nan 8.310 nan 0.000 0.481 136 T N 1.134 115.704 114.554 0.026 0.000 2.916 136 T HA 0.768 5.118 4.350 0.000 0.000 0.292 136 T C -1.142 173.566 174.700 0.013 0.000 1.055 136 T CA -0.817 61.306 62.100 0.040 0.000 1.009 136 T CB 0.812 69.689 68.868 0.016 0.000 1.118 136 T HN 0.410 nan 8.240 nan 0.000 0.497 137 L N 2.220 123.450 121.223 0.012 0.000 2.343 137 L HA 0.590 4.930 4.340 0.000 0.000 0.278 137 L C -0.789 176.093 176.870 0.021 0.000 0.996 137 L CA -0.895 53.944 54.840 -0.002 0.000 0.831 137 L CB 1.495 43.524 42.059 -0.049 0.000 1.232 137 L HN 0.610 nan 8.230 nan 0.000 0.413 138 I N 2.918 123.520 120.570 0.054 0.000 2.433 138 I HA 0.780 4.950 4.170 0.000 0.000 0.292 138 I C -0.078 176.071 176.117 0.053 0.000 1.001 138 I CA -0.310 61.013 61.300 0.039 0.000 1.119 138 I CB 2.037 40.054 38.000 0.029 0.000 1.289 138 I HN 0.668 nan 8.210 nan 0.000 0.438 139 A N 4.076 126.891 122.820 -0.007 0.000 2.587 139 A HA 1.009 5.329 4.320 0.000 0.000 0.293 139 A C -0.452 177.066 177.584 -0.111 0.000 1.087 139 A CA -0.160 51.846 52.037 -0.050 0.000 0.692 139 A CB 1.956 20.914 19.000 -0.071 0.000 1.291 139 A HN 0.960 nan 8.150 nan 0.000 0.407 140 G N -0.886 107.784 108.800 -0.216 0.000 2.333 140 G HA2 0.519 4.479 3.960 0.000 0.000 0.288 140 G HA3 0.519 4.479 3.960 0.000 0.000 0.288 140 G C -1.946 172.711 174.900 -0.406 0.000 1.286 140 G CA -0.644 44.319 45.100 -0.228 0.000 0.865 140 G HN 0.863 nan 8.290 nan 0.000 0.506 141 F N 1.194 121.202 119.950 0.097 0.000 2.518 141 F HA 0.444 4.971 4.527 0.000 0.000 0.323 141 F C -0.082 175.839 175.800 0.202 0.000 1.129 141 F CA -0.658 57.420 58.000 0.129 0.000 0.920 141 F CB 2.031 41.094 39.000 0.104 0.000 1.160 141 F HN 0.226 nan 8.300 nan 0.000 0.440 142 D N 3.987 124.571 120.400 0.306 0.000 2.443 142 D HA 0.034 4.674 4.640 0.000 0.000 0.234 142 D C -2.054 174.359 176.300 0.189 0.000 1.172 142 D CA -1.052 53.090 54.000 0.237 0.000 0.878 142 D CB 0.404 41.302 40.800 0.164 0.000 1.204 142 D HN 0.229 nan 8.370 nan 0.000 0.453 143 P HA -0.001 nan 4.420 nan 0.000 0.233 143 P C -0.702 176.614 177.300 0.026 0.000 1.576 143 P CA 0.865 63.958 63.100 -0.012 0.000 0.962 143 P CB 0.004 31.654 31.700 -0.083 0.000 1.859 144 D N -0.164 120.283 120.400 0.078 0.000 6.588 144 D HA -0.127 4.514 4.640 0.000 0.000 0.295 144 D C -1.137 175.240 176.300 0.128 0.000 2.143 144 D CA -0.277 53.789 54.000 0.109 0.000 1.663 144 D CB -0.646 40.244 40.800 0.149 0.000 1.101 144 D HN 0.231 nan 8.370 nan 0.000 0.951 145 E N -0.294 120.087 120.200 0.302 0.000 6.122 145 E HA -0.168 4.182 4.350 0.000 0.000 0.406 145 E C -2.439 174.357 176.600 0.327 0.000 0.703 145 E CA 0.304 56.872 56.400 0.279 0.000 1.006 145 E CB -0.139 29.658 29.700 0.161 0.000 0.811 145 E HN 0.286 nan 8.360 nan 0.000 0.341 146 P HA 0.039 nan 4.420 nan 0.000 0.267 146 P C -0.865 176.308 177.300 -0.212 0.000 1.200 146 P CA 0.418 63.376 63.100 -0.237 0.000 0.772 146 P CB 0.601 32.275 31.700 -0.044 0.000 0.855 147 K N 2.411 122.604 120.400 -0.346 0.000 2.397 147 K HA 0.572 4.892 4.320 0.000 0.000 0.253 147 K C -0.808 175.717 176.600 -0.125 0.000 0.932 147 K CA -0.913 55.288 56.287 -0.142 0.000 0.795 147 K CB 2.189 34.693 32.500 0.006 0.000 1.159 147 K HN 0.391 nan 8.250 nan 0.000 0.424 148 L N 3.051 124.187 121.223 -0.144 0.000 2.476 148 L HA 0.494 4.834 4.340 0.000 0.000 0.269 148 L C -1.907 174.882 176.870 -0.135 0.000 0.965 148 L CA -0.421 54.372 54.840 -0.079 0.000 0.845 148 L CB 1.206 43.221 42.059 -0.072 0.000 1.259 148 L HN 0.563 nan 8.230 nan 0.000 0.403 149 Y N 2.447 122.796 120.300 0.083 0.000 2.605 149 Y HA 0.707 5.257 4.550 0.000 0.000 0.343 149 Y C -0.508 175.466 175.900 0.122 0.000 1.036 149 Y CA -0.540 57.661 58.100 0.167 0.000 1.065 149 Y CB 2.035 40.590 38.460 0.158 0.000 1.288 149 Y HN 0.570 nan 8.280 nan 0.000 0.481 150 Q N 1.373 121.395 119.800 0.370 0.000 2.345 150 Q HA 0.547 4.887 4.340 0.000 0.000 0.275 150 Q C -1.606 174.525 176.000 0.218 0.000 1.063 150 Q CA -0.693 55.209 55.803 0.164 0.000 0.819 150 Q CB 2.565 31.265 28.738 -0.063 0.000 1.356 150 Q HN 0.873 nan 8.270 nan 0.000 0.418 151 T N -0.043 114.580 114.554 0.114 0.000 2.916 151 T HA 0.759 5.109 4.350 0.000 0.000 0.292 151 T C -0.698 174.033 174.700 0.052 0.000 1.055 151 T CA -0.714 61.449 62.100 0.105 0.000 1.009 151 T CB 1.966 70.845 68.868 0.019 0.000 1.118 151 T HN 0.650 nan 8.240 nan 0.000 0.497 152 E N 0.505 120.738 120.200 0.056 0.000 2.416 152 E HA 0.431 4.782 4.350 0.000 0.000 0.273 152 E C -2.627 173.997 176.600 0.038 0.000 0.935 152 E CA -2.548 53.877 56.400 0.041 0.000 0.784 152 E CB 1.435 31.165 29.700 0.049 0.000 1.301 152 E HN 0.203 nan 8.360 nan 0.000 0.454 153 P HA -0.334 nan 4.420 nan 0.000 0.219 153 P C 1.500 178.838 177.300 0.063 0.000 1.153 153 P CA 2.483 65.626 63.100 0.071 0.000 0.865 153 P CB 0.031 31.777 31.700 0.077 0.000 0.788 154 S N -2.292 113.437 115.700 0.047 0.000 2.423 154 S HA 0.035 4.505 4.470 0.000 0.000 0.231 154 S C 1.775 176.404 174.600 0.047 0.000 1.014 154 S CA 1.248 59.471 58.200 0.038 0.000 0.965 154 S CB -1.177 62.042 63.200 0.032 0.000 0.785 154 S HN 0.334 nan 8.310 nan 0.000 0.495 155 G N 0.395 109.227 108.800 0.052 0.000 2.184 155 G HA2 -0.154 3.806 3.960 0.000 0.000 0.206 155 G HA3 -0.154 3.806 3.960 0.000 0.000 0.206 155 G C -0.004 174.969 174.900 0.121 0.000 0.995 155 G CA -0.101 45.029 45.100 0.051 0.000 0.651 155 G HN 0.539 nan 8.290 nan 0.000 0.511 156 I N 1.223 121.870 120.570 0.128 0.000 2.581 156 I HA 0.577 4.747 4.170 0.000 0.000 0.288 156 I C 0.550 176.827 176.117 0.267 0.000 1.047 156 I CA -0.803 60.597 61.300 0.167 0.000 1.374 156 I CB 0.783 38.840 38.000 0.095 0.000 1.423 156 I HN 0.331 nan 8.210 nan 0.000 0.549 157 Y N 3.095 123.440 120.300 0.075 0.000 2.625 157 Y HA 0.814 5.364 4.550 0.000 0.000 0.338 157 Y C -0.861 175.157 175.900 0.196 0.000 1.123 157 Y CA -1.344 56.836 58.100 0.132 0.000 1.046 157 Y CB 1.248 39.751 38.460 0.072 0.000 1.299 157 Y HN 0.588 nan 8.280 nan 0.000 0.464 158 S N -0.023 115.861 115.700 0.306 0.000 2.611 158 S HA 0.620 5.091 4.470 0.000 0.000 0.270 158 S C -1.280 173.486 174.600 0.278 0.000 1.131 158 S CA -0.574 57.726 58.200 0.167 0.000 0.826 158 S CB 0.739 63.920 63.200 -0.031 0.000 1.095 158 S HN 1.552 nan 8.310 nan 0.000 0.461 159 S N -0.133 115.463 115.700 -0.174 0.000 2.578 159 S HA 0.844 5.314 4.470 0.000 0.000 0.283 159 S C -1.341 173.018 174.600 -0.403 0.000 1.195 159 S CA -0.562 57.332 58.200 -0.510 0.000 1.050 159 S CB 0.106 62.701 63.200 -1.009 0.000 1.012 159 S HN 0.738 nan 8.310 nan 0.000 0.511 160 W N 0.288 121.411 121.300 -0.295 0.000 2.882 160 W HA 0.564 5.224 4.660 0.000 0.000 0.345 160 W C 1.115 177.487 176.519 -0.245 0.000 1.125 160 W CA -0.862 56.351 57.345 -0.221 0.000 1.167 160 W CB 1.496 30.849 29.460 -0.177 0.000 1.431 160 W HN 0.660 nan 8.180 nan 0.000 0.543 161 S N 0.840 116.502 115.700 -0.063 0.000 2.395 161 S HA 0.400 4.870 4.470 0.000 0.000 0.225 161 S C 0.336 174.692 174.600 -0.407 0.000 1.027 161 S CA 0.912 58.968 58.200 -0.239 0.000 0.965 161 S CB 0.024 63.009 63.200 -0.358 0.000 0.812 161 S HN 0.493 nan 8.310 nan 0.000 0.482 162 A N 0.492 123.128 122.820 -0.307 0.000 2.589 162 A HA 0.757 5.077 4.320 0.000 0.000 0.296 162 A C -1.274 176.254 177.584 -0.095 0.000 1.062 162 A CA -0.557 51.328 52.037 -0.253 0.000 0.686 162 A CB 1.625 20.360 19.000 -0.442 0.000 1.282 162 A HN 0.070 nan 8.150 nan 0.000 0.404 163 Q N -0.125 119.574 119.800 -0.168 0.000 2.633 163 Q HA 0.791 5.131 4.340 0.000 0.000 0.289 163 Q C -1.069 174.763 176.000 -0.281 0.000 0.940 163 Q CA 0.216 55.811 55.803 -0.348 0.000 0.785 163 Q CB 2.002 30.282 28.738 -0.763 0.000 1.467 163 Q HN 1.465 nan 8.270 nan 0.000 0.401 164 T N 1.290 115.655 114.554 -0.315 0.000 2.894 164 T HA 0.837 5.187 4.350 0.000 0.000 0.309 164 T C -1.478 173.088 174.700 -0.223 0.000 1.208 164 T CA -0.249 61.723 62.100 -0.214 0.000 1.016 164 T CB 0.630 69.416 68.868 -0.136 0.000 1.192 164 T HN 0.724 nan 8.240 nan 0.000 0.491 165 I N -0.046 120.423 120.570 -0.169 0.000 3.006 165 I HA 0.936 5.106 4.170 0.000 0.000 0.306 165 I C 0.189 176.240 176.117 -0.109 0.000 1.250 165 I CA -0.715 60.502 61.300 -0.138 0.000 0.996 165 I CB 1.819 39.743 38.000 -0.127 0.000 1.261 165 I HN 1.177 nan 8.210 nan 0.000 0.442 166 G N 2.685 111.437 108.800 -0.081 0.000 2.483 166 G HA2 -0.016 3.944 3.960 0.000 0.000 0.521 166 G HA3 -0.016 3.944 3.960 0.000 0.000 0.521 166 G C -0.713 174.152 174.900 -0.059 0.000 1.278 166 G CA -0.497 44.560 45.100 -0.072 0.000 0.965 166 G HN 1.220 nan 8.290 nan 0.000 0.504 167 R N 0.141 120.609 120.500 -0.053 0.000 2.623 167 R HA 0.361 4.701 4.340 0.000 0.000 0.271 167 R C 0.757 177.029 176.300 -0.047 0.000 1.043 167 R CA 0.761 56.835 56.100 -0.043 0.000 1.083 167 R CB -0.275 30.001 30.300 -0.040 0.000 0.974 167 R HN 1.067 nan 8.270 nan 0.000 0.436 168 N N -0.028 118.650 118.700 -0.036 0.000 2.753 168 N HA -0.286 4.454 4.740 0.000 0.000 0.251 168 N C 0.538 176.024 175.510 -0.039 0.000 1.097 168 N CA 1.181 54.211 53.050 -0.034 0.000 0.786 168 N CB -0.863 37.601 38.487 -0.038 0.000 1.137 168 N HN 0.864 nan 8.380 nan 0.000 0.566 169 S N -0.554 115.117 115.700 -0.048 0.000 2.442 169 S HA -0.120 4.351 4.470 0.000 0.000 0.236 169 S C 1.695 176.271 174.600 -0.039 0.000 1.007 169 S CA 1.145 59.309 58.200 -0.059 0.000 0.965 169 S CB 0.026 63.178 63.200 -0.081 0.000 0.773 169 S HN 0.276 nan 8.310 nan 0.000 0.504 170 K N 1.529 121.914 120.400 -0.024 0.000 2.032 170 K HA -0.026 4.294 4.320 0.000 0.000 0.209 170 K C 2.295 178.901 176.600 0.009 0.000 1.048 170 K CA 2.141 58.424 56.287 -0.006 0.000 0.927 170 K CB -1.122 31.377 32.500 -0.001 0.000 0.712 170 K HN 0.462 nan 8.250 nan 0.000 0.441 171 T N -0.174 114.384 114.554 0.007 0.000 2.643 171 T HA -0.134 4.216 4.350 0.000 0.000 0.264 171 T C 1.716 176.446 174.700 0.050 0.000 1.045 171 T CA 1.512 63.627 62.100 0.024 0.000 1.155 171 T CB -0.444 68.428 68.868 0.006 0.000 0.863 171 T HN 0.125 nan 8.240 nan 0.000 0.420 172 V N 1.593 121.519 119.914 0.019 0.000 2.720 172 V HA -0.097 4.023 4.120 0.000 0.000 0.256 172 V C 2.453 178.606 176.094 0.099 0.000 1.082 172 V CA 1.883 64.205 62.300 0.038 0.000 1.101 172 V CB -0.567 31.233 31.823 -0.039 0.000 0.693 172 V HN 0.352 nan 8.190 nan 0.000 0.479 173 R N -0.509 120.021 120.500 0.050 0.000 2.073 173 R HA -0.148 4.192 4.340 0.000 0.000 0.229 173 R C 2.249 178.602 176.300 0.088 0.000 1.120 173 R CA 1.766 57.893 56.100 0.045 0.000 0.967 173 R CB -0.213 30.087 30.300 0.001 0.000 0.862 173 R HN 0.510 nan 8.270 nan 0.000 0.436 174 E N 0.168 120.422 120.200 0.091 0.000 2.058 174 E HA -0.213 4.137 4.350 0.000 0.000 0.194 174 E C 1.481 178.148 176.600 0.112 0.000 0.997 174 E CA 1.542 57.995 56.400 0.088 0.000 0.801 174 E CB -0.433 29.315 29.700 0.080 0.000 0.746 174 E HN 0.336 nan 8.360 nan 0.000 0.450 175 F N 0.696 120.656 119.950 0.018 0.000 2.065 175 F HA -0.235 4.292 4.527 0.000 0.000 0.298 175 F C 1.849 177.676 175.800 0.045 0.000 1.112 175 F CA 1.609 59.624 58.000 0.026 0.000 1.212 175 F CB -0.301 38.710 39.000 0.017 0.000 0.975 175 F HN -0.001 nan 8.300 nan 0.000 0.476 176 L N 0.011 121.357 121.223 0.204 0.000 2.131 176 L HA -0.196 4.144 4.340 0.000 0.000 0.210 176 L C 2.351 179.251 176.870 0.050 0.000 1.092 176 L CA 1.529 56.439 54.840 0.118 0.000 0.759 176 L CB -0.794 41.356 42.059 0.151 0.000 0.903 176 L HN 0.245 nan 8.230 nan 0.000 0.435 177 E N 0.678 120.903 120.200 0.041 0.000 2.106 177 E HA -0.174 4.176 4.350 0.000 0.000 0.192 177 E C 1.247 177.851 176.600 0.006 0.000 0.984 177 E CA 0.885 57.310 56.400 0.042 0.000 0.806 177 E CB 0.040 29.769 29.700 0.048 0.000 0.750 177 E HN 0.448 nan 8.360 nan 0.000 0.458 178 K N 0.005 120.371 120.400 -0.057 0.000 2.814 178 K HA 0.197 4.517 4.320 0.000 0.000 0.213 178 K C 0.233 176.718 176.600 -0.192 0.000 1.113 178 K CA -0.019 56.215 56.287 -0.090 0.000 1.145 178 K CB 0.458 32.914 32.500 -0.074 0.000 0.948 178 K HN -0.081 nan 8.250 nan 0.000 0.464 179 N N -0.252 118.331 118.700 -0.194 0.000 1.938 179 N HA 0.028 4.768 4.740 0.000 0.000 0.225 179 N C -1.298 174.164 175.510 -0.080 0.000 1.400 179 N CA -0.105 52.779 53.050 -0.276 0.000 0.772 179 N CB 0.598 38.630 38.487 -0.760 0.000 1.124 179 N HN 0.225 nan 8.380 nan 0.000 0.513 183 P HA 0.022 nan 4.420 nan 0.000 0.212 183 P C 0.711 178.016 177.300 0.008 0.000 0.974 183 P CA 0.761 63.839 63.100 -0.037 0.000 1.226 183 P CB -0.435 31.279 31.700 0.024 0.000 1.258 184 A N 2.398 125.217 122.820 -0.003 0.000 2.259 184 A HA -0.022 4.298 4.320 0.000 0.000 0.212 184 A C 0.865 178.468 177.584 0.032 0.000 1.178 184 A CA 1.194 53.240 52.037 0.016 0.000 0.734 184 A CB -0.393 18.609 19.000 0.004 0.000 0.774 184 A HN 0.390 nan 8.150 nan 0.000 0.481 185 T N -2.292 112.287 114.554 0.043 0.000 2.903 185 T HA 0.345 4.695 4.350 0.000 0.000 0.299 185 T C 1.147 175.891 174.700 0.073 0.000 1.093 185 T CA -0.331 61.801 62.100 0.055 0.000 1.002 185 T CB 1.941 70.840 68.868 0.052 0.000 1.127 185 T HN -0.119 nan 8.240 nan 0.000 0.488 186 V N 1.341 121.300 119.914 0.076 0.000 2.343 186 V HA -0.146 3.974 4.120 0.000 0.000 0.247 186 V C 2.495 178.651 176.094 0.103 0.000 1.051 186 V CA 1.974 64.324 62.300 0.084 0.000 1.036 186 V CB -0.494 31.375 31.823 0.076 0.000 0.654 186 V HN 0.955 nan 8.190 nan 0.000 0.451 187 E N 0.694 120.973 120.200 0.133 0.000 2.028 187 E HA -0.266 4.084 4.350 0.000 0.000 0.191 187 E C 2.260 179.000 176.600 0.234 0.000 0.988 187 E CA 1.567 58.103 56.400 0.227 0.000 0.799 187 E CB -0.082 29.721 29.700 0.173 0.000 0.755 187 E HN 0.880 nan 8.360 nan 0.000 0.447 188 E N -0.148 120.138 120.200 0.143 0.000 2.347 188 E HA -0.144 4.206 4.350 0.000 0.000 0.196 188 E C 2.132 178.799 176.600 0.111 0.000 1.008 188 E CA 0.833 57.307 56.400 0.124 0.000 0.852 188 E CB -0.300 29.442 29.700 0.071 0.000 0.783 188 E HN 0.214 nan 8.360 nan 0.000 0.505 189 C N 0.293 119.650 119.300 0.096 0.000 2.475 189 C HA 0.057 4.517 4.460 0.000 0.000 0.279 189 C C 2.531 177.554 174.990 0.055 0.000 1.322 189 C CA 0.338 59.408 59.018 0.087 0.000 1.734 189 C CB -0.626 27.167 27.740 0.088 0.000 2.005 189 C HN 0.397 nan 8.230 nan 0.000 0.495 190 V N 1.242 121.159 119.914 0.005 0.000 2.515 190 V HA -0.169 3.951 4.120 0.000 0.000 0.250 190 V C 2.544 178.530 176.094 -0.181 0.000 1.058 190 V CA 2.169 64.370 62.300 -0.165 0.000 1.064 190 V CB -0.780 30.804 31.823 -0.397 0.000 0.675 190 V HN 0.595 nan 8.190 nan 0.000 0.461 191 K N 0.099 120.528 120.400 0.049 0.000 2.007 191 K HA -0.165 4.155 4.320 0.000 0.000 0.206 191 K C 2.191 178.872 176.600 0.134 0.000 1.047 191 K CA 1.455 57.859 56.287 0.195 0.000 0.937 191 K CB -0.273 32.418 32.500 0.317 0.000 0.718 191 K HN 0.316 nan 8.250 nan 0.000 0.438 192 L N 1.623 122.935 121.223 0.149 0.000 2.129 192 L HA -0.180 4.160 4.340 0.000 0.000 0.212 192 L C 1.869 178.853 176.870 0.190 0.000 1.087 192 L CA 1.962 56.928 54.840 0.210 0.000 0.757 192 L CB -0.728 41.448 42.059 0.195 0.000 0.896 192 L HN 0.239 nan 8.230 nan 0.000 0.434 193 T N -1.430 113.175 114.554 0.085 0.000 2.732 193 T HA -0.117 4.234 4.350 0.000 0.000 0.261 193 T C 1.920 176.595 174.700 -0.042 0.000 1.040 193 T CA 1.594 63.707 62.100 0.021 0.000 1.145 193 T CB -0.316 68.535 68.868 -0.028 0.000 0.866 193 T HN 0.205 nan 8.240 nan 0.000 0.427 194 V N 1.588 121.466 119.914 -0.059 0.000 2.407 194 V HA -0.167 3.953 4.120 0.000 0.000 0.248 194 V C 2.591 178.624 176.094 -0.102 0.000 1.055 194 V CA 1.550 63.805 62.300 -0.075 0.000 1.049 194 V CB -0.648 31.147 31.823 -0.046 0.000 0.662 194 V HN 0.362 nan 8.190 nan 0.000 0.455 195 R N 1.039 121.495 120.500 -0.072 0.000 2.080 195 R HA -0.184 4.156 4.340 0.000 0.000 0.236 195 R C 2.665 178.585 176.300 -0.634 0.000 1.137 195 R CA 1.977 57.965 56.100 -0.186 0.000 0.943 195 R CB -0.707 29.640 30.300 0.079 0.000 0.846 195 R HN 0.707 nan 8.270 nan 0.000 0.431 196 S N 0.788 116.061 115.700 -0.713 0.000 2.400 196 S HA -0.120 4.350 4.470 0.000 0.000 0.232 196 S C 2.024 176.351 174.600 -0.455 0.000 1.025 196 S CA 1.002 58.663 58.200 -0.897 0.000 0.993 196 S CB -0.376 62.707 63.200 -0.195 0.000 0.808 196 S HN 0.234 nan 8.310 nan 0.000 0.478 197 L N 0.516 121.571 121.223 -0.280 0.000 2.095 197 L HA 0.124 4.465 4.340 0.000 0.000 0.204 197 L C 2.487 179.252 176.870 -0.176 0.000 1.080 197 L CA 0.831 55.560 54.840 -0.185 0.000 0.759 197 L CB -0.494 41.486 42.059 -0.131 0.000 0.914 197 L HN 0.302 nan 8.230 nan 0.000 0.439 198 L N -0.371 120.740 121.223 -0.186 0.000 2.261 198 L HA -0.193 4.147 4.340 0.000 0.000 0.216 198 L C 2.429 179.212 176.870 -0.145 0.000 1.114 198 L CA 0.720 55.477 54.840 -0.139 0.000 0.777 198 L CB -0.547 41.443 42.059 -0.114 0.000 0.910 198 L HN 0.307 nan 8.230 nan 0.000 0.440 199 E N -0.330 119.739 120.200 -0.218 0.000 2.265 199 E HA -0.124 4.227 4.350 0.000 0.000 0.196 199 E C 1.890 178.429 176.600 -0.102 0.000 0.996 199 E CA 1.063 57.363 56.400 -0.168 0.000 0.832 199 E CB 0.194 29.757 29.700 -0.229 0.000 0.756 199 E HN 0.415 nan 8.360 nan 0.000 0.491 200 V N -0.777 119.074 119.914 -0.105 0.000 3.368 200 V HA -0.022 4.098 4.120 0.000 0.000 0.255 200 V C 2.008 178.062 176.094 -0.067 0.000 1.466 200 V CA 0.200 62.455 62.300 -0.075 0.000 1.095 200 V CB 0.731 32.509 31.823 -0.074 0.000 0.899 200 V HN -0.048 nan 8.190 nan 0.000 0.440 201 V N -0.226 119.642 119.914 -0.076 0.000 2.515 201 V HA -0.106 4.014 4.120 0.000 0.000 0.250 201 V C 0.841 176.906 176.094 -0.049 0.000 1.058 201 V CA 1.028 63.290 62.300 -0.063 0.000 1.064 201 V CB -0.686 31.097 31.823 -0.067 0.000 0.675 201 V HN 0.774 nan 8.190 nan 0.000 0.461 202 Q N 0.335 120.106 119.800 -0.048 0.000 2.420 202 Q HA -0.163 4.177 4.340 0.000 0.000 0.359 202 Q C 0.394 176.376 176.000 -0.030 0.000 1.403 202 Q CA 1.129 56.911 55.803 -0.036 0.000 0.982 202 Q CB -2.269 26.451 28.738 -0.030 0.000 1.137 202 Q HN 0.718 nan 8.270 nan 0.000 0.317 207 A N 1.654 124.467 122.820 -0.011 0.000 1.883 207 A HA -0.029 4.291 4.320 0.000 0.000 0.217 207 A C 2.153 179.732 177.584 -0.008 0.000 1.186 207 A CA 2.276 54.310 52.037 -0.004 0.000 0.624 207 A CB -0.151 18.850 19.000 0.002 0.000 0.822 207 A HN 0.889 nan 8.150 nan 0.000 0.444 208 K N -0.552 119.842 120.400 -0.010 0.000 2.487 208 K HA 0.113 4.433 4.320 0.000 0.000 0.192 208 K C 0.177 176.765 176.600 -0.020 0.000 1.027 208 K CA 0.822 57.102 56.287 -0.012 0.000 1.054 208 K CB -0.027 32.467 32.500 -0.009 0.000 0.824 208 K HN 0.311 nan 8.250 nan 0.000 0.510 209 N N 0.998 119.684 118.700 -0.025 0.000 2.328 209 N HA 0.153 4.893 4.740 0.000 0.000 0.247 209 N C -1.015 174.469 175.510 -0.044 0.000 1.165 209 N CA -0.085 52.944 53.050 -0.034 0.000 0.873 209 N CB 0.791 39.257 38.487 -0.035 0.000 1.125 209 N HN 0.127 nan 8.380 nan 0.000 0.513 210 I N 1.502 122.047 120.570 -0.042 0.000 2.622 210 I HA 0.078 4.248 4.170 0.000 0.000 0.283 210 I C -0.659 175.429 176.117 -0.049 0.000 1.202 210 I CA -0.623 60.646 61.300 -0.052 0.000 1.075 210 I CB 1.744 39.712 38.000 -0.053 0.000 1.274 210 I HN 0.077 nan 8.210 nan 0.000 0.450 211 E N 7.065 127.231 120.200 -0.056 0.000 2.183 211 E HA 0.754 5.104 4.350 0.000 0.000 0.271 211 E C -1.077 175.486 176.600 -0.062 0.000 0.919 211 E CA -0.840 55.529 56.400 -0.050 0.000 0.781 211 E CB 2.761 32.437 29.700 -0.041 0.000 1.140 211 E HN 0.205 nan 8.360 nan 0.000 0.402 212 I N 2.265 122.796 120.570 -0.064 0.000 2.509 212 I HA 0.319 4.489 4.170 0.000 0.000 0.293 212 I C -0.425 175.660 176.117 -0.054 0.000 1.020 212 I CA -0.682 60.572 61.300 -0.077 0.000 1.088 212 I CB 1.846 39.770 38.000 -0.127 0.000 1.267 212 I HN 0.628 nan 8.210 nan 0.000 0.430 213 T N 5.202 119.732 114.554 -0.041 0.000 2.824 213 T HA 0.584 4.934 4.350 0.000 0.000 0.282 213 T C -0.341 174.355 174.700 -0.005 0.000 0.993 213 T CA -0.424 61.666 62.100 -0.017 0.000 0.967 213 T CB 2.182 71.046 68.868 -0.007 0.000 0.960 213 T HN 0.216 nan 8.240 nan 0.000 0.441 214 V N 3.625 123.548 119.914 0.013 0.000 2.417 214 V HA 0.604 4.725 4.120 0.000 0.000 0.291 214 V C -0.189 175.951 176.094 0.077 0.000 1.024 214 V CA -0.791 61.533 62.300 0.040 0.000 0.861 214 V CB 1.673 33.518 31.823 0.037 0.000 0.985 214 V HN 0.657 nan 8.190 nan 0.000 0.436 215 V N 6.421 126.409 119.914 0.122 0.000 2.409 215 V HA 0.632 4.752 4.120 0.000 0.000 0.291 215 V C -0.298 176.034 176.094 0.396 0.000 1.020 215 V CA -0.354 62.069 62.300 0.206 0.000 0.848 215 V CB 1.460 33.385 31.823 0.170 0.000 0.990 215 V HN 0.955 nan 8.190 nan 0.000 0.430 216 K N 6.013 126.584 120.400 0.284 0.000 2.306 216 K HA 0.636 4.956 4.320 0.000 0.000 0.236 216 K C -2.751 173.643 176.600 -0.344 0.000 1.013 216 K CA -2.069 54.246 56.287 0.046 0.000 0.857 216 K CB 1.798 34.273 32.500 -0.042 0.000 1.214 216 K HN 0.387 nan 8.250 nan 0.000 0.449 217 P HA -0.076 nan 4.420 nan 0.000 0.269 217 P C -1.155 175.984 177.300 -0.268 0.000 1.211 217 P CA 0.528 63.065 63.100 -0.937 0.000 0.781 217 P CB 0.219 31.432 31.700 -0.812 0.000 0.877 218 D N 0.627 120.968 120.400 -0.098 0.000 2.746 218 D HA -0.144 4.496 4.640 0.000 0.000 0.241 218 D C -0.367 175.951 176.300 0.030 0.000 1.140 218 D CA 1.270 55.260 54.000 -0.017 0.000 0.707 218 D CB -2.230 38.541 40.800 -0.049 0.000 1.034 218 D HN 0.393 nan 8.370 nan 0.000 0.423 219 S N -1.201 114.565 115.700 0.110 0.000 3.533 219 S HA -0.265 4.205 4.470 0.000 0.000 0.347 219 S C 0.088 174.738 174.600 0.083 0.000 1.101 219 S CA 1.015 59.289 58.200 0.124 0.000 1.009 219 S CB -0.570 62.686 63.200 0.093 0.000 0.916 219 S HN 0.614 nan 8.310 nan 0.000 0.496 220 D N 1.153 121.595 120.400 0.071 0.000 2.456 220 D HA 0.559 5.199 4.640 0.000 0.000 0.219 220 D C -0.213 176.134 176.300 0.078 0.000 1.126 220 D CA -0.132 53.898 54.000 0.049 0.000 0.890 220 D CB 0.080 40.886 40.800 0.010 0.000 1.025 220 D HN 0.437 nan 8.370 nan 0.000 0.511 221 I N 2.935 123.547 120.570 0.070 0.000 2.545 221 I HA 0.457 4.627 4.170 0.000 0.000 0.292 221 I C -0.705 175.441 176.117 0.048 0.000 1.040 221 I CA -1.142 60.199 61.300 0.069 0.000 1.068 221 I CB 2.355 40.396 38.000 0.069 0.000 1.251 221 I HN 0.046 nan 8.210 nan 0.000 0.424 222 V N 4.938 124.877 119.914 0.042 0.000 3.012 222 V HA 0.857 4.977 4.120 0.000 0.000 0.307 222 V C -1.293 174.814 176.094 0.021 0.000 1.166 222 V CA -0.286 62.032 62.300 0.030 0.000 0.974 222 V CB 2.148 33.989 31.823 0.030 0.000 1.040 222 V HN 0.817 nan 8.190 nan 0.000 0.428 223 A N 5.910 128.739 122.820 0.016 0.000 2.288 223 A HA 0.831 5.151 4.320 0.000 0.000 0.320 223 A C -0.905 176.683 177.584 0.006 0.000 1.217 223 A CA -0.553 51.487 52.037 0.006 0.000 0.840 223 A CB 0.893 19.896 19.000 0.005 0.000 1.179 223 A HN 0.864 nan 8.150 nan 0.000 0.504 224 L N 1.845 123.067 121.223 -0.002 0.000 2.473 224 L HA 0.327 4.667 4.340 0.000 0.000 0.268 224 L C 1.305 178.181 176.870 0.009 0.000 1.215 224 L CA 0.732 55.575 54.840 0.006 0.000 0.823 224 L CB 0.595 42.648 42.059 -0.009 0.000 1.099 224 L HN 0.817 nan 8.230 nan 0.000 0.483 225 S N -0.562 115.151 115.700 0.021 0.000 2.654 225 S HA 0.374 4.844 4.470 0.000 0.000 0.283 225 S C 1.131 175.744 174.600 0.023 0.000 1.180 225 S CA -0.274 57.937 58.200 0.019 0.000 1.021 225 S CB 1.292 64.505 63.200 0.021 0.000 1.018 225 S HN 0.530 nan 8.310 nan 0.000 0.532 226 S N 1.662 117.372 115.700 0.016 0.000 2.390 226 S HA -0.253 4.217 4.470 0.000 0.000 0.234 226 S C 1.684 176.302 174.600 0.031 0.000 1.063 226 S CA 2.289 60.499 58.200 0.017 0.000 1.108 226 S CB -0.870 62.337 63.200 0.012 0.000 0.975 226 S HN 0.863 nan 8.310 nan 0.000 0.442 227 E N 1.353 121.572 120.200 0.032 0.000 2.021 227 E HA -0.170 4.180 4.350 0.000 0.000 0.200 227 E C 2.132 178.772 176.600 0.066 0.000 1.015 227 E CA 1.578 58.002 56.400 0.039 0.000 0.824 227 E CB -0.515 29.203 29.700 0.030 0.000 0.762 227 E HN 0.632 nan 8.360 nan 0.000 0.454 228 E N 0.202 120.449 120.200 0.078 0.000 2.136 228 E HA -0.243 4.107 4.350 0.000 0.000 0.202 228 E C 2.202 178.946 176.600 0.240 0.000 1.019 228 E CA 1.495 57.977 56.400 0.137 0.000 0.819 228 E CB -0.392 29.377 29.700 0.116 0.000 0.739 228 E HN 0.304 nan 8.360 nan 0.000 0.458 229 I N 0.852 121.509 120.570 0.146 0.000 2.277 229 I HA -0.197 3.974 4.170 0.000 0.000 0.243 229 I C 2.339 178.553 176.117 0.162 0.000 1.094 229 I CA 0.838 62.218 61.300 0.132 0.000 1.393 229 I CB -0.278 37.734 38.000 0.019 0.000 1.078 229 I HN 0.054 nan 8.210 nan 0.000 0.417 230 N N 0.986 119.743 118.700 0.095 0.000 2.192 230 N HA -0.245 4.495 4.740 0.000 0.000 0.188 230 N C 1.857 177.412 175.510 0.074 0.000 1.013 230 N CA 1.501 54.592 53.050 0.067 0.000 0.863 230 N CB -0.017 38.494 38.487 0.040 0.000 0.990 230 N HN 0.365 nan 8.380 nan 0.000 0.430 231 Q N -1.681 118.171 119.800 0.087 0.000 2.172 231 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 231 Q C 1.298 177.297 176.000 -0.002 0.000 0.964 231 Q CA 1.054 56.870 55.803 0.023 0.000 0.855 231 Q CB -0.087 28.643 28.738 -0.014 0.000 0.918 231 Q HN 0.559 nan 8.270 nan 0.000 0.444 232 Y N -0.228 120.074 120.300 0.002 0.000 2.220 232 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 232 Y C 2.295 178.196 175.900 0.001 0.000 1.129 232 Y CA 0.901 59.004 58.100 0.005 0.000 1.161 232 Y CB -0.110 38.353 38.460 0.006 0.000 0.997 232 Y HN -0.106 nan 8.280 nan 0.000 0.522 233 V N -0.917 119.091 119.914 0.157 0.000 2.295 233 V HA -0.320 3.800 4.120 0.000 0.000 0.246 233 V C 2.175 178.296 176.094 0.045 0.000 1.049 233 V CA 2.358 64.704 62.300 0.078 0.000 1.024 233 V CB -1.228 30.623 31.823 0.047 0.000 0.648 233 V HN 0.412 nan 8.190 nan 0.000 0.447 234 T N -0.513 114.060 114.554 0.032 0.000 2.652 234 T HA -0.326 4.025 4.350 0.000 0.000 0.267 234 T C 1.923 176.624 174.700 0.001 0.000 1.039 234 T CA 2.047 64.153 62.100 0.010 0.000 1.153 234 T CB -0.329 68.540 68.868 0.000 0.000 0.863 234 T HN 0.545 nan 8.240 nan 0.000 0.428 235 Q N 0.016 119.808 119.800 -0.014 0.000 2.364 235 Q HA -0.030 4.310 4.340 0.000 0.000 0.209 235 Q C 2.024 178.026 176.000 0.003 0.000 0.977 235 Q CA 0.966 56.753 55.803 -0.027 0.000 0.885 235 Q CB -0.200 28.488 28.738 -0.083 0.000 0.941 235 Q HN 0.577 nan 8.270 nan 0.000 0.464 236 I N -0.203 120.383 120.570 0.027 0.000 2.585 236 I HA -0.123 4.047 4.170 0.000 0.000 0.254 236 I C 1.724 177.859 176.117 0.031 0.000 1.129 236 I CA 0.561 61.887 61.300 0.043 0.000 1.455 236 I CB 0.002 38.039 38.000 0.063 0.000 1.111 236 I HN 0.125 nan 8.210 nan 0.000 0.433 237 E N 0.651 120.863 120.200 0.021 0.000 2.338 237 E HA -0.211 4.139 4.350 0.000 0.000 0.197 237 E C 1.948 178.556 176.600 0.013 0.000 1.007 237 E CA 0.758 57.167 56.400 0.015 0.000 0.849 237 E CB 0.057 29.763 29.700 0.010 0.000 0.774 237 E HN 0.576 nan 8.360 nan 0.000 0.506 238 Q N 0.111 119.917 119.800 0.011 0.000 2.204 238 Q HA -0.084 4.257 4.340 0.000 0.000 0.198 238 Q C 1.820 177.827 176.000 0.012 0.000 0.946 238 Q CA 0.461 56.268 55.803 0.007 0.000 0.859 238 Q CB 0.270 29.009 28.738 0.001 0.000 0.946 238 Q HN 0.158 nan 8.270 nan 0.000 0.474 239 E N 1.417 121.627 120.200 0.017 0.000 2.171 239 E HA -0.197 4.153 4.350 0.000 0.000 0.197 239 E C 1.606 178.221 176.600 0.025 0.000 0.997 239 E CA 1.240 57.654 56.400 0.023 0.000 0.810 239 E CB -0.009 29.712 29.700 0.036 0.000 0.738 239 E HN 0.358 nan 8.360 nan 0.000 0.467 240 K N 0.676 121.091 120.400 0.026 0.000 2.005 240 K HA -0.050 4.270 4.320 0.000 0.000 0.206 240 K C 2.371 178.982 176.600 0.018 0.000 1.044 240 K CA 0.815 57.117 56.287 0.025 0.000 0.942 240 K CB -0.196 32.320 32.500 0.026 0.000 0.727 240 K HN 0.051 nan 8.250 nan 0.000 0.439 241 Q N 1.248 121.056 119.800 0.014 0.000 2.152 241 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 241 Q C 0.785 176.790 176.000 0.008 0.000 0.985 241 Q CA 1.306 57.115 55.803 0.010 0.000 0.863 241 Q CB -0.082 28.660 28.738 0.007 0.000 0.904 241 Q HN 0.343 nan 8.270 nan 0.000 0.422 242 E N 0.693 120.898 120.200 0.009 0.000 2.352 242 E HA -0.037 4.313 4.350 0.000 0.000 0.197 242 E C 0.078 176.683 176.600 0.008 0.000 1.224 242 E CA -0.011 56.394 56.400 0.007 0.000 1.118 242 E CB 0.002 29.706 29.700 0.006 0.000 1.198 242 E HN 0.206 nan 8.360 nan 0.000 0.454 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481