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 2vod_1_A DATA FIRST_RESID 6 DATA SEQUENCE DNEKMAALEA KICHQIEYYF GDFNLPRDKF LKEQIKLDEG WVPLEIMIKF DATA SEQUENCE NRLNRLTTDF NVIVEALSKS KAELMEISED KTKIRRSPSK PLPEVTDEYK DATA SEQUENCE NDVKNRSVYI KGFPTDATLD DIKEWLEDKG QVLNIQMRRT LHKAFKGSIF DATA SEQUENCE VVFDSIESAK KFVETPGQKY KETDLLILFK DDYFAKK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.299 176.300 -0.001 0.000 2.045 6 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 6 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 7 N N 1.822 120.521 118.700 -0.002 0.000 2.364 7 N HA -0.128 4.611 4.740 -0.001 0.000 0.183 7 N C 1.564 177.072 175.510 -0.003 0.000 1.022 7 N CA 1.501 54.550 53.050 -0.002 0.000 0.883 7 N CB -0.108 38.377 38.487 -0.002 0.000 0.965 7 N HN 0.671 nan 8.380 nan 0.000 0.438 8 E N 1.816 122.015 120.200 -0.003 0.000 2.077 8 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 8 E C 1.431 178.029 176.600 -0.004 0.000 0.989 8 E CA 0.989 57.387 56.400 -0.003 0.000 0.800 8 E CB -0.299 29.401 29.700 -0.001 0.000 0.746 8 E HN 0.272 nan 8.360 nan 0.000 0.452 9 K N -0.057 120.341 120.400 -0.003 0.000 2.147 9 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 9 K C 2.111 178.708 176.600 -0.006 0.000 1.049 9 K CA 1.606 57.891 56.287 -0.003 0.000 0.936 9 K CB -0.207 32.292 32.500 -0.001 0.000 0.722 9 K HN 0.125 nan 8.250 nan 0.000 0.446 10 M N 1.088 120.684 119.600 -0.006 0.000 2.175 10 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 10 M C 1.993 178.285 176.300 -0.013 0.000 1.063 10 M CA 1.396 56.692 55.300 -0.007 0.000 1.119 10 M CB -0.266 32.331 32.600 -0.005 0.000 1.377 10 M HN 0.122 nan 8.290 nan 0.000 0.415 11 A N -0.323 122.489 122.820 -0.014 0.000 1.898 11 A HA 0.095 4.414 4.320 -0.001 0.000 0.216 11 A C 2.369 179.935 177.584 -0.031 0.000 1.181 11 A CA 1.887 53.912 52.037 -0.021 0.000 0.620 11 A CB -1.406 17.585 19.000 -0.015 0.000 0.819 11 A HN 0.604 nan 8.150 nan 0.000 0.442 12 A N -0.350 122.457 122.820 -0.022 0.000 1.883 12 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 12 A C 2.155 179.719 177.584 -0.034 0.000 1.186 12 A CA 1.805 53.828 52.037 -0.023 0.000 0.624 12 A CB -0.723 18.272 19.000 -0.008 0.000 0.822 12 A HN 0.723 nan 8.150 nan 0.000 0.444 13 L N 0.124 121.333 121.223 -0.024 0.000 2.042 13 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 13 L C 2.189 179.036 176.870 -0.039 0.000 1.076 13 L CA 2.448 57.276 54.840 -0.021 0.000 0.749 13 L CB -0.569 41.485 42.059 -0.008 0.000 0.893 13 L HN 0.529 nan 8.230 nan 0.000 0.432 14 E N -0.676 119.496 120.200 -0.046 0.000 2.150 14 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 14 E C 2.122 178.648 176.600 -0.123 0.000 0.985 14 E CA 0.889 57.252 56.400 -0.060 0.000 0.814 14 E CB -0.215 29.458 29.700 -0.045 0.000 0.752 14 E HN 0.666 nan 8.360 nan 0.000 0.466 15 A N 1.556 124.278 122.820 -0.163 0.000 1.929 15 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 15 A C 1.920 179.198 177.584 -0.509 0.000 1.176 15 A CA 1.130 52.960 52.037 -0.345 0.000 0.628 15 A CB -0.108 18.744 19.000 -0.246 0.000 0.816 15 A HN 0.020 nan 8.150 nan 0.000 0.444 16 K N -0.354 119.918 120.400 -0.213 0.000 2.103 16 K HA 0.074 4.393 4.320 -0.001 0.000 0.204 16 K C 1.721 178.280 176.600 -0.069 0.000 1.052 16 K CA 1.207 57.439 56.287 -0.093 0.000 0.945 16 K CB -0.284 32.205 32.500 -0.018 0.000 0.722 16 K HN 0.487 nan 8.250 nan 0.000 0.443 17 I N 0.857 121.388 120.570 -0.065 0.000 2.163 17 I HA -0.381 3.788 4.170 -0.001 0.000 0.243 17 I C 2.372 178.471 176.117 -0.030 0.000 1.085 17 I CA 1.028 62.316 61.300 -0.021 0.000 1.347 17 I CB -0.394 37.603 38.000 -0.005 0.000 1.044 17 I HN 0.264 nan 8.210 nan 0.000 0.408 18 C N 0.024 119.270 119.300 -0.090 0.000 2.432 18 C HA -0.200 4.259 4.460 -0.001 0.000 0.277 18 C C 2.683 177.686 174.990 0.021 0.000 1.249 18 C CA 1.028 60.007 59.018 -0.064 0.000 1.725 18 C CB -1.553 26.113 27.740 -0.124 0.000 2.028 18 C HN 0.506 nan 8.230 nan 0.000 0.477 19 H N -0.497 118.566 119.070 -0.011 0.000 2.319 19 H HA -0.210 4.348 4.556 0.004 0.000 0.299 19 H C 2.356 177.661 175.328 -0.038 0.000 1.092 19 H CA 1.653 57.691 56.048 -0.016 0.000 1.302 19 H CB -0.113 29.630 29.762 -0.032 0.000 1.373 19 H HN 0.372 nan 8.280 nan 0.000 0.497 20 Q N 1.133 120.957 119.800 0.039 0.000 2.084 20 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 20 Q C 2.119 177.920 176.000 -0.333 0.000 0.978 20 Q CA 1.382 57.089 55.803 -0.161 0.000 0.844 20 Q CB -0.183 28.473 28.738 -0.136 0.000 0.898 20 Q HN 0.519 nan 8.270 nan 0.000 0.426 21 I N -0.040 120.489 120.570 -0.069 0.000 2.286 21 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 21 I C 1.909 178.166 176.117 0.234 0.000 1.104 21 I CA 1.183 62.564 61.300 0.134 0.000 1.397 21 I CB -0.210 37.884 38.000 0.157 0.000 1.072 21 I HN 0.258 nan 8.210 nan 0.000 0.417 22 E N -0.116 120.169 120.200 0.143 0.000 2.265 22 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 22 E C 1.861 178.560 176.600 0.165 0.000 0.996 22 E CA 1.041 57.537 56.400 0.160 0.000 0.832 22 E CB -0.079 29.698 29.700 0.128 0.000 0.756 22 E HN 0.501 nan 8.360 nan 0.000 0.491 23 Y N -0.136 120.172 120.300 0.013 0.000 2.184 23 Y HA -0.216 4.332 4.550 -0.003 0.000 0.290 23 Y C 1.564 177.539 175.900 0.124 0.000 1.129 23 Y CA 1.470 59.573 58.100 0.006 0.000 1.144 23 Y CB -0.389 37.998 38.460 -0.122 0.000 0.995 23 Y HN 0.071 nan 8.280 nan 0.000 0.513 24 Y N -1.471 118.874 120.300 0.075 0.000 2.151 24 Y HA -0.289 4.260 4.550 -0.001 0.000 0.284 24 Y C 1.730 177.494 175.900 -0.227 0.000 1.166 24 Y CA 1.165 59.227 58.100 -0.062 0.000 1.163 24 Y CB -0.541 37.915 38.460 -0.007 0.000 0.974 24 Y HN 0.058 nan 8.280 nan 0.000 0.511 25 F N -0.037 119.977 119.950 0.107 0.000 2.765 25 F HA 0.216 4.745 4.527 0.003 0.000 0.302 25 F C 1.536 177.326 175.800 -0.016 0.000 1.111 25 F CA -0.219 57.802 58.000 0.035 0.000 1.359 25 F CB -0.437 38.577 39.000 0.024 0.000 1.097 25 F HN -0.159 nan 8.300 nan 0.000 0.577 26 G N -0.323 108.521 108.800 0.074 0.000 2.616 26 G HA2 0.027 3.987 3.960 -0.001 0.000 0.268 26 G HA3 0.027 3.987 3.960 -0.001 0.000 0.268 26 G C 0.414 175.333 174.900 0.032 0.000 1.213 26 G CA -0.361 44.766 45.100 0.044 0.000 0.926 26 G HN 0.029 nan 8.290 nan 0.000 0.523 27 D N -0.583 119.866 120.400 0.082 0.000 2.182 27 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 27 D C 1.768 178.138 176.300 0.116 0.000 0.986 27 D CA 1.013 55.075 54.000 0.103 0.000 0.847 27 D CB -0.073 40.834 40.800 0.178 0.000 0.942 27 D HN 0.301 nan 8.370 nan 0.000 0.467 28 F N 0.712 120.670 119.950 0.013 0.000 2.179 28 F HA -0.008 4.517 4.527 -0.002 0.000 0.292 28 F C 2.029 177.805 175.800 -0.039 0.000 1.089 28 F CA 0.913 58.930 58.000 0.028 0.000 1.295 28 F CB 0.009 39.050 39.000 0.068 0.000 1.041 28 F HN -0.139 nan 8.300 nan 0.000 0.487 29 N N 0.534 119.232 118.700 -0.004 0.000 2.173 29 N HA -0.155 4.584 4.740 -0.001 0.000 0.184 29 N C 2.072 177.524 175.510 -0.097 0.000 1.025 29 N CA 1.114 54.103 53.050 -0.101 0.000 0.852 29 N CB -0.319 37.916 38.487 -0.421 0.000 0.998 29 N HN 0.318 nan 8.380 nan 0.000 0.427 30 L N 2.275 123.437 121.223 -0.102 0.000 2.021 30 L HA -0.090 4.249 4.340 -0.001 0.000 0.215 30 L C -1.062 175.760 176.870 -0.080 0.000 1.074 30 L CA 2.047 56.837 54.840 -0.084 0.000 0.760 30 L CB -1.609 40.417 42.059 -0.054 0.000 0.889 30 L HN 0.160 nan 8.230 nan 0.000 0.433 31 P HA -0.139 nan 4.420 nan 0.000 0.228 31 P C 1.059 178.303 177.300 -0.094 0.000 1.151 31 P CA 1.261 64.301 63.100 -0.100 0.000 0.770 31 P CB -0.078 31.547 31.700 -0.126 0.000 0.786 32 R N -0.733 119.711 120.500 -0.093 0.000 2.508 32 R HA 0.081 4.421 4.340 -0.001 0.000 0.300 32 R C -0.165 176.125 176.300 -0.017 0.000 0.970 32 R CA -0.015 56.048 56.100 -0.061 0.000 1.102 32 R CB 0.210 30.463 30.300 -0.079 0.000 1.246 32 R HN -0.082 nan 8.270 nan 0.000 0.539 33 D N 1.408 121.796 120.400 -0.020 0.000 2.518 33 D HA 0.017 4.656 4.640 -0.001 0.000 0.230 33 D C 0.765 177.069 176.300 0.008 0.000 1.138 33 D CA -0.054 53.950 54.000 0.007 0.000 0.964 33 D CB 1.324 42.126 40.800 0.004 0.000 1.011 33 D HN -0.065 nan 8.370 nan 0.000 0.517 34 K N 3.173 123.585 120.400 0.020 0.000 2.034 34 K HA -0.242 4.077 4.320 -0.001 0.000 0.214 34 K C 1.646 178.262 176.600 0.027 0.000 1.051 34 K CA 1.543 57.840 56.287 0.018 0.000 0.931 34 K CB -0.762 31.756 32.500 0.030 0.000 0.715 34 K HN 0.366 nan 8.250 nan 0.000 0.446 35 F N 0.695 120.602 119.950 -0.072 0.000 2.069 35 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 35 F C 2.008 177.771 175.800 -0.061 0.000 1.113 35 F CA 1.822 59.774 58.000 -0.081 0.000 1.214 35 F CB -0.463 38.452 39.000 -0.142 0.000 0.978 35 F HN 0.109 nan 8.300 nan 0.000 0.474 36 L N 0.282 121.497 121.223 -0.014 0.000 2.083 36 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 36 L C 2.374 179.144 176.870 -0.166 0.000 1.083 36 L CA 1.522 56.294 54.840 -0.113 0.000 0.752 36 L CB -0.493 41.533 42.059 -0.054 0.000 0.899 36 L HN 0.173 nan 8.230 nan 0.000 0.433 37 K N -0.487 119.842 120.400 -0.117 0.000 2.280 37 K HA -0.243 4.076 4.320 -0.001 0.000 0.202 37 K C 1.813 178.344 176.600 -0.115 0.000 1.047 37 K CA 1.326 57.555 56.287 -0.097 0.000 0.942 37 K CB 0.083 32.541 32.500 -0.069 0.000 0.739 37 K HN 0.249 nan 8.250 nan 0.000 0.457 38 E N 0.989 121.086 120.200 -0.172 0.000 2.076 38 E HA -0.142 4.207 4.350 -0.001 0.000 0.190 38 E C 1.902 178.386 176.600 -0.194 0.000 0.979 38 E CA 1.183 57.477 56.400 -0.177 0.000 0.807 38 E CB 0.072 29.645 29.700 -0.212 0.000 0.761 38 E HN 0.076 nan 8.360 nan 0.000 0.454 39 Q N 0.494 120.119 119.800 -0.293 0.000 2.096 39 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 39 Q C 2.458 178.414 176.000 -0.073 0.000 0.982 39 Q CA 1.473 57.152 55.803 -0.206 0.000 0.850 39 Q CB -0.482 28.121 28.738 -0.226 0.000 0.901 39 Q HN 0.453 nan 8.270 nan 0.000 0.422 40 I N 0.765 121.300 120.570 -0.058 0.000 2.335 40 I HA -0.272 3.897 4.170 -0.001 0.000 0.251 40 I C 1.860 177.960 176.117 -0.028 0.000 1.129 40 I CA 1.215 62.507 61.300 -0.014 0.000 1.402 40 I CB -0.159 37.835 38.000 -0.011 0.000 1.069 40 I HN 0.194 nan 8.210 nan 0.000 0.424 41 K N 0.363 120.737 120.400 -0.044 0.000 2.432 41 K HA 0.022 4.341 4.320 -0.001 0.000 0.196 41 K C 1.886 178.475 176.600 -0.019 0.000 1.038 41 K CA 0.602 56.868 56.287 -0.035 0.000 0.986 41 K CB 0.155 32.629 32.500 -0.043 0.000 0.782 41 K HN 0.343 nan 8.250 nan 0.000 0.485 42 L N 0.321 121.536 121.223 -0.013 0.000 2.049 42 L HA -0.073 4.266 4.340 -0.001 0.000 0.203 42 L C 1.032 177.924 176.870 0.037 0.000 1.074 42 L CA 0.965 55.808 54.840 0.006 0.000 0.749 42 L CB -0.015 42.045 42.059 0.001 0.000 0.907 42 L HN 0.110 nan 8.230 nan 0.000 0.439 43 D N -0.069 120.374 120.400 0.072 0.000 2.861 43 D HA 0.131 4.770 4.640 -0.001 0.000 0.357 43 D C -0.479 175.923 176.300 0.171 0.000 1.250 43 D CA -0.343 53.738 54.000 0.135 0.000 0.802 43 D CB -0.019 40.887 40.800 0.177 0.000 1.141 43 D HN 0.165 nan 8.370 nan 0.000 0.489 44 E N -0.011 120.225 120.200 0.059 0.000 2.297 44 E HA -0.244 4.106 4.350 -0.001 0.000 0.228 44 E C 1.040 177.523 176.600 -0.195 0.000 1.213 44 E CA 0.607 56.989 56.400 -0.030 0.000 0.712 44 E CB -1.307 28.404 29.700 0.019 0.000 1.202 44 E HN 0.694 nan 8.360 nan 0.000 0.376 45 G N -1.215 107.508 108.800 -0.128 0.000 2.299 45 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.237 45 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.237 45 G C 0.074 174.899 174.900 -0.126 0.000 1.027 45 G CA 0.013 45.004 45.100 -0.181 0.000 0.619 45 G HN 0.305 nan 8.290 nan 0.000 0.513 46 W N 0.728 122.031 121.300 0.005 0.000 2.264 46 W HA 0.478 5.134 4.660 -0.007 0.000 0.331 46 W C 0.256 176.786 176.519 0.018 0.000 1.364 46 W CA -0.528 56.812 57.345 -0.007 0.000 1.253 46 W CB 0.901 30.345 29.460 -0.026 0.000 1.215 46 W HN 0.161 nan 8.180 nan 0.000 0.561 47 V N 5.546 125.643 119.914 0.304 0.000 2.443 47 V HA 0.258 4.377 4.120 -0.001 0.000 0.293 47 V C -2.016 174.161 176.094 0.138 0.000 1.021 47 V CA -2.537 59.890 62.300 0.211 0.000 0.848 47 V CB 1.565 33.554 31.823 0.277 0.000 0.998 47 V HN 0.300 nan 8.190 nan 0.000 0.424 48 P HA 0.151 nan 4.420 nan 0.000 0.267 48 P C 1.012 178.268 177.300 -0.074 0.000 1.200 48 P CA 0.092 63.175 63.100 -0.028 0.000 0.772 48 P CB 0.717 32.408 31.700 -0.016 0.000 0.855 49 L N 1.559 122.616 121.223 -0.277 0.000 2.275 49 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 49 L C 2.072 178.816 176.870 -0.210 0.000 1.119 49 L CA 1.259 55.875 54.840 -0.373 0.000 0.790 49 L CB -0.554 40.985 42.059 -0.867 0.000 0.919 49 L HN 0.448 nan 8.230 nan 0.000 0.443 50 E N 0.182 120.286 120.200 -0.161 0.000 2.153 50 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 50 E C 2.192 178.912 176.600 0.200 0.000 0.988 50 E CA 1.069 57.574 56.400 0.174 0.000 0.811 50 E CB 0.117 29.910 29.700 0.156 0.000 0.746 50 E HN 0.438 nan 8.360 nan 0.000 0.466 51 I N 0.445 121.119 120.570 0.172 0.000 2.339 51 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 51 I C 2.221 178.562 176.117 0.373 0.000 1.096 51 I CA 0.595 62.062 61.300 0.278 0.000 1.408 51 I CB -0.862 37.315 38.000 0.295 0.000 1.092 51 I HN 0.101 nan 8.210 nan 0.000 0.423 52 M N 0.338 120.073 119.600 0.224 0.000 2.195 52 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 52 M C 2.282 178.725 176.300 0.238 0.000 1.066 52 M CA 1.547 56.882 55.300 0.059 0.000 1.089 52 M CB -1.230 31.353 32.600 -0.029 0.000 1.377 52 M HN 0.112 nan 8.290 nan 0.000 0.411 53 I N 0.156 120.892 120.570 0.277 0.000 2.756 53 I HA -0.180 3.989 4.170 -0.001 0.000 0.262 53 I C 1.703 177.974 176.117 0.258 0.000 1.225 53 I CA 1.105 62.572 61.300 0.278 0.000 1.472 53 I CB -0.346 37.842 38.000 0.314 0.000 1.094 53 I HN 0.055 nan 8.210 nan 0.000 0.454 54 K N -0.299 120.278 120.400 0.295 0.000 2.432 54 K HA 0.077 4.396 4.320 -0.001 0.000 0.196 54 K C 0.012 176.667 176.600 0.091 0.000 1.038 54 K CA 0.223 56.599 56.287 0.149 0.000 0.986 54 K CB -0.334 32.202 32.500 0.059 0.000 0.782 54 K HN 0.017 nan 8.250 nan 0.000 0.485 55 F N 1.648 121.575 119.950 -0.039 0.000 2.462 55 F HA 0.099 4.628 4.527 0.003 0.000 0.360 55 F C 1.216 177.038 175.800 0.037 0.000 1.134 55 F CA -0.535 57.412 58.000 -0.088 0.000 1.148 55 F CB -0.279 38.598 39.000 -0.205 0.000 1.147 55 F HN 0.087 nan 8.300 nan 0.000 0.550 56 N N 2.535 121.303 118.700 0.113 0.000 2.036 56 N HA -0.263 4.477 4.740 -0.001 0.000 0.199 56 N C 1.901 177.511 175.510 0.167 0.000 1.036 56 N CA 1.694 54.808 53.050 0.106 0.000 0.870 56 N CB -0.099 38.411 38.487 0.038 0.000 1.055 56 N HN 0.524 nan 8.380 nan 0.000 0.436 57 R N 0.201 120.844 120.500 0.238 0.000 2.091 57 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 57 R C 2.209 178.641 176.300 0.220 0.000 1.136 57 R CA 0.995 57.224 56.100 0.216 0.000 0.959 57 R CB -0.469 29.974 30.300 0.240 0.000 0.856 57 R HN 0.252 nan 8.270 nan 0.000 0.437 58 L N 1.181 122.609 121.223 0.342 0.000 2.109 58 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 58 L C 1.712 178.694 176.870 0.187 0.000 1.086 58 L CA 1.759 56.759 54.840 0.266 0.000 0.760 58 L CB -0.744 41.529 42.059 0.357 0.000 0.910 58 L HN 0.056 nan 8.230 nan 0.000 0.437 59 N N -0.104 118.711 118.700 0.192 0.000 2.036 59 N HA -0.253 4.486 4.740 -0.001 0.000 0.195 59 N C 1.959 177.525 175.510 0.093 0.000 1.037 59 N CA 1.978 55.108 53.050 0.134 0.000 0.855 59 N CB -0.110 38.448 38.487 0.117 0.000 1.033 59 N HN 0.294 nan 8.380 nan 0.000 0.423 60 R N -0.187 120.364 120.500 0.085 0.000 2.170 60 R HA -0.111 4.228 4.340 -0.001 0.000 0.242 60 R C 1.970 178.300 176.300 0.050 0.000 1.145 60 R CA 0.949 57.083 56.100 0.057 0.000 0.984 60 R CB -0.324 30.005 30.300 0.048 0.000 0.869 60 R HN 0.384 nan 8.270 nan 0.000 0.455 61 L N -1.108 120.153 121.223 0.063 0.000 2.127 61 L HA 0.055 4.394 4.340 -0.001 0.000 0.203 61 L C 1.015 177.913 176.870 0.046 0.000 1.080 61 L CA 0.765 55.634 54.840 0.049 0.000 0.768 61 L CB 0.151 42.242 42.059 0.053 0.000 0.924 61 L HN 0.105 nan 8.230 nan 0.000 0.444 62 T N -2.165 112.427 114.554 0.063 0.000 3.033 62 T HA 0.134 4.484 4.350 -0.001 0.000 0.362 62 T C 0.073 174.820 174.700 0.078 0.000 1.723 62 T CA 0.047 62.180 62.100 0.055 0.000 1.110 62 T CB 1.157 70.055 68.868 0.050 0.000 1.515 62 T HN 0.168 nan 8.240 nan 0.000 0.484 63 T N -0.621 113.964 114.554 0.052 0.000 3.040 63 T HA 0.313 4.662 4.350 -0.001 0.000 0.266 63 T C 0.207 174.907 174.700 -0.000 0.000 1.005 63 T CA -0.164 61.971 62.100 0.057 0.000 0.906 63 T CB 0.098 68.976 68.868 0.016 0.000 1.082 63 T HN 0.550 nan 8.240 nan 0.000 0.531 64 D N 0.954 121.356 120.400 0.002 0.000 2.336 64 D HA 0.114 4.753 4.640 -0.001 0.000 0.249 64 D C 0.409 176.783 176.300 0.123 0.000 1.213 64 D CA -0.455 53.520 54.000 -0.041 0.000 0.870 64 D CB 0.411 41.197 40.800 -0.023 0.000 1.076 64 D HN -0.020 nan 8.370 nan 0.000 0.483 65 F N 3.337 123.299 119.950 0.021 0.000 2.043 65 F HA -0.264 4.260 4.527 -0.005 0.000 0.297 65 F C 2.218 178.024 175.800 0.009 0.000 1.118 65 F CA 0.891 58.901 58.000 0.017 0.000 1.202 65 F CB -1.225 37.783 39.000 0.013 0.000 0.965 65 F HN 0.452 nan 8.300 nan 0.000 0.482 66 N N 0.462 119.285 118.700 0.206 0.000 2.137 66 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 66 N C 2.128 177.683 175.510 0.075 0.000 1.017 66 N CA 1.360 54.475 53.050 0.108 0.000 0.859 66 N CB -0.802 37.725 38.487 0.066 0.000 1.002 66 N HN 0.166 nan 8.380 nan 0.000 0.428 67 V N 1.881 121.838 119.914 0.072 0.000 2.307 67 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 67 V C 2.351 178.476 176.094 0.052 0.000 1.045 67 V CA 1.092 63.421 62.300 0.049 0.000 1.024 67 V CB -0.393 31.454 31.823 0.040 0.000 0.651 67 V HN 0.198 nan 8.190 nan 0.000 0.449 68 I N -0.213 120.406 120.570 0.082 0.000 2.118 68 I HA -0.267 3.903 4.170 -0.001 0.000 0.241 68 I C 2.427 178.570 176.117 0.042 0.000 1.070 68 I CA 1.573 62.915 61.300 0.071 0.000 1.327 68 I CB -0.554 37.511 38.000 0.109 0.000 1.034 68 I HN 0.150 nan 8.210 nan 0.000 0.405 69 V N 0.408 120.350 119.914 0.047 0.000 2.332 69 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 69 V C 2.569 178.672 176.094 0.014 0.000 1.055 69 V CA 1.745 64.058 62.300 0.021 0.000 1.038 69 V CB -0.617 31.218 31.823 0.021 0.000 0.651 69 V HN 0.398 nan 8.190 nan 0.000 0.450 70 E N 0.234 120.445 120.200 0.019 0.000 2.038 70 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 70 E C 2.386 178.986 176.600 0.000 0.000 1.000 70 E CA 1.690 58.096 56.400 0.009 0.000 0.803 70 E CB -0.565 29.142 29.700 0.012 0.000 0.750 70 E HN 0.548 nan 8.360 nan 0.000 0.448 71 A N 1.176 123.996 122.820 -0.000 0.000 1.865 71 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 71 A C 2.475 180.047 177.584 -0.021 0.000 1.191 71 A CA 1.510 53.538 52.037 -0.016 0.000 0.623 71 A CB -0.884 18.106 19.000 -0.017 0.000 0.826 71 A HN 0.244 nan 8.150 nan 0.000 0.444 72 L N 0.486 121.701 121.223 -0.013 0.000 2.083 72 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 72 L C 2.927 179.788 176.870 -0.015 0.000 1.083 72 L CA 1.592 56.422 54.840 -0.018 0.000 0.752 72 L CB -0.527 41.520 42.059 -0.020 0.000 0.899 72 L HN 0.645 nan 8.230 nan 0.000 0.433 73 S N -0.605 115.090 115.700 -0.008 0.000 2.500 73 S HA -0.157 4.312 4.470 -0.001 0.000 0.239 73 S C 1.674 176.270 174.600 -0.007 0.000 0.989 73 S CA 0.835 59.032 58.200 -0.005 0.000 0.951 73 S CB -0.183 63.016 63.200 -0.002 0.000 0.759 73 S HN 0.454 nan 8.310 nan 0.000 0.523 74 K N 1.118 121.511 120.400 -0.011 0.000 2.354 74 K HA 0.264 4.583 4.320 -0.001 0.000 0.194 74 K C 0.635 177.227 176.600 -0.014 0.000 1.038 74 K CA 0.023 56.303 56.287 -0.012 0.000 1.052 74 K CB 0.340 32.831 32.500 -0.016 0.000 0.861 74 K HN 0.296 nan 8.250 nan 0.000 0.535 75 S N 1.265 116.955 115.700 -0.017 0.000 2.599 75 S HA -0.061 4.408 4.470 -0.001 0.000 0.303 75 S C 1.325 175.927 174.600 0.003 0.000 1.267 75 S CA 0.694 58.887 58.200 -0.012 0.000 1.055 75 S CB 0.839 64.033 63.200 -0.009 0.000 0.790 75 S HN 0.411 nan 8.310 nan 0.000 0.500 76 K N 3.951 124.361 120.400 0.016 0.000 2.137 76 K HA 0.320 4.639 4.320 -0.001 0.000 0.202 76 K C 2.502 179.118 176.600 0.028 0.000 1.052 76 K CA 1.326 57.627 56.287 0.023 0.000 0.961 76 K CB -1.322 31.199 32.500 0.034 0.000 0.741 76 K HN 0.962 nan 8.250 nan 0.000 0.452 77 A N 0.623 123.467 122.820 0.040 0.000 1.908 77 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 77 A C 1.012 178.608 177.584 0.021 0.000 1.181 77 A CA 1.665 53.725 52.037 0.039 0.000 0.627 77 A CB -0.256 18.779 19.000 0.058 0.000 0.818 77 A HN 0.688 nan 8.150 nan 0.000 0.445 78 E N -2.828 117.378 120.200 0.010 0.000 2.416 78 E HA -0.236 4.113 4.350 -0.001 0.000 0.249 78 E C 0.447 177.038 176.600 -0.014 0.000 1.124 78 E CA 0.512 56.910 56.400 -0.004 0.000 0.732 78 E CB -1.818 27.881 29.700 -0.001 0.000 1.286 78 E HN 0.575 nan 8.360 nan 0.000 0.394 79 L N -0.634 120.579 121.223 -0.017 0.000 2.249 79 L HA 0.111 4.450 4.340 -0.001 0.000 0.207 79 L C 0.810 177.629 176.870 -0.085 0.000 1.090 79 L CA 1.142 55.964 54.840 -0.030 0.000 0.802 79 L CB 0.323 42.382 42.059 -0.000 0.000 0.947 79 L HN 0.093 nan 8.230 nan 0.000 0.453 80 M N 0.422 119.959 119.600 -0.104 0.000 2.342 80 M HA 0.331 4.810 4.480 -0.001 0.000 0.332 80 M C -0.362 175.872 176.300 -0.110 0.000 1.166 80 M CA 0.116 55.312 55.300 -0.173 0.000 1.086 80 M CB 0.995 33.476 32.600 -0.198 0.000 1.541 80 M HN 0.059 nan 8.290 nan 0.000 0.462 81 E N 1.502 121.630 120.200 -0.119 0.000 2.222 81 E HA 0.611 4.960 4.350 -0.001 0.000 0.267 81 E C -1.366 175.340 176.600 0.177 0.000 0.884 81 E CA -0.503 55.897 56.400 -0.000 0.000 0.764 81 E CB 2.102 31.755 29.700 -0.078 0.000 1.169 81 E HN 0.548 nan 8.360 nan 0.000 0.413 82 I N 2.846 123.532 120.570 0.194 0.000 2.377 82 I HA 0.186 4.355 4.170 -0.001 0.000 0.293 82 I C 0.502 176.678 176.117 0.099 0.000 0.987 82 I CA -0.668 60.727 61.300 0.159 0.000 1.185 82 I CB 1.687 39.710 38.000 0.038 0.000 1.341 82 I HN 0.483 nan 8.210 nan 0.000 0.455 83 S N 4.547 120.119 115.700 -0.213 0.000 2.580 83 S HA 0.118 4.587 4.470 -0.001 0.000 0.266 83 S C 0.988 175.426 174.600 -0.271 0.000 1.354 83 S CA -0.480 57.362 58.200 -0.597 0.000 1.008 83 S CB 1.137 63.714 63.200 -1.038 0.000 0.898 83 S HN 0.592 nan 8.310 nan 0.000 0.555 84 E N 1.598 121.654 120.200 -0.240 0.000 2.058 84 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 84 E C 1.471 177.992 176.600 -0.131 0.000 0.997 84 E CA 1.880 58.199 56.400 -0.136 0.000 0.801 84 E CB -0.639 28.995 29.700 -0.110 0.000 0.746 84 E HN 0.985 nan 8.360 nan 0.000 0.450 85 D N 0.302 120.599 120.400 -0.171 0.000 2.363 85 D HA -0.090 4.549 4.640 -0.001 0.000 0.226 85 D C 0.025 176.250 176.300 -0.124 0.000 1.020 85 D CA 0.217 54.138 54.000 -0.131 0.000 0.892 85 D CB -0.364 40.354 40.800 -0.136 0.000 0.900 85 D HN 0.040 nan 8.370 nan 0.000 0.531 86 K N -1.173 119.138 120.400 -0.149 0.000 3.016 86 K HA -0.204 4.115 4.320 -0.001 0.000 0.262 86 K C 0.601 177.115 176.600 -0.144 0.000 1.043 86 K CA 1.211 57.425 56.287 -0.121 0.000 0.761 86 K CB -2.557 29.906 32.500 -0.061 0.000 1.230 86 K HN 0.562 nan 8.250 nan 0.000 0.485 87 T N -2.073 112.363 114.554 -0.197 0.000 3.054 87 T HA 0.098 4.447 4.350 -0.001 0.000 0.255 87 T C 0.283 174.833 174.700 -0.250 0.000 1.035 87 T CA 0.036 61.996 62.100 -0.233 0.000 0.941 87 T CB 0.065 68.820 68.868 -0.187 0.000 1.026 87 T HN 0.442 nan 8.240 nan 0.000 0.533 88 K N 1.025 121.296 120.400 -0.216 0.000 2.556 88 K HA 0.735 5.055 4.320 -0.001 0.000 0.274 88 K C -1.329 175.314 176.600 0.072 0.000 0.966 88 K CA -1.315 54.915 56.287 -0.095 0.000 0.865 88 K CB 1.938 34.386 32.500 -0.086 0.000 1.444 88 K HN 0.293 nan 8.250 nan 0.000 0.433 89 I N -2.196 118.514 120.570 0.235 0.000 3.074 89 I HA 0.703 4.872 4.170 -0.001 0.000 0.310 89 I C -1.284 174.904 176.117 0.118 0.000 1.153 89 I CA -1.223 60.227 61.300 0.250 0.000 0.993 89 I CB 2.570 40.550 38.000 -0.033 0.000 1.237 89 I HN 0.938 nan 8.210 nan 0.000 0.443 90 R N 2.178 122.547 120.500 -0.218 0.000 2.716 90 R HA 0.518 4.857 4.340 -0.001 0.000 0.271 90 R C -1.417 174.567 176.300 -0.527 0.000 1.028 90 R CA -1.099 54.720 56.100 -0.469 0.000 0.883 90 R CB 1.522 31.384 30.300 -0.729 0.000 1.250 90 R HN 0.839 nan 8.270 nan 0.000 0.465 91 R N 1.241 121.500 120.500 -0.402 0.000 2.438 91 R HA 0.205 4.544 4.340 -0.001 0.000 0.287 91 R C -0.738 175.420 176.300 -0.236 0.000 1.077 91 R CA -0.171 55.779 56.100 -0.250 0.000 1.034 91 R CB 0.893 31.181 30.300 -0.019 0.000 0.993 91 R HN 0.683 nan 8.270 nan 0.000 0.459 92 S N 6.105 121.695 115.700 -0.183 0.000 2.552 92 S HA 0.032 4.501 4.470 -0.001 0.000 0.289 92 S C -1.773 172.744 174.600 -0.138 0.000 1.304 92 S CA -0.933 57.170 58.200 -0.162 0.000 1.063 92 S CB 1.113 64.253 63.200 -0.099 0.000 0.848 92 S HN 0.633 nan 8.310 nan 0.000 0.499 93 P HA 0.030 nan 4.420 nan 0.000 0.226 93 P C 0.725 177.980 177.300 -0.075 0.000 1.153 93 P CA 0.657 63.687 63.100 -0.118 0.000 0.777 93 P CB 0.146 31.773 31.700 -0.122 0.000 0.794 94 S N -1.000 114.661 115.700 -0.065 0.000 2.593 94 S HA 0.096 4.565 4.470 -0.001 0.000 0.217 94 S C 0.734 175.314 174.600 -0.033 0.000 0.966 94 S CA 0.506 58.681 58.200 -0.042 0.000 0.914 94 S CB -0.287 62.893 63.200 -0.034 0.000 0.776 94 S HN 0.209 nan 8.310 nan 0.000 0.523 95 K N 2.400 122.776 120.400 -0.040 0.000 2.877 95 K HA 0.236 4.556 4.320 -0.001 0.000 0.176 95 K C -2.926 173.658 176.600 -0.026 0.000 1.075 95 K CA -1.531 54.741 56.287 -0.024 0.000 0.939 95 K CB 1.311 33.800 32.500 -0.018 0.000 1.237 95 K HN 0.173 nan 8.250 nan 0.000 0.607 96 P HA 0.041 nan 4.420 nan 0.000 0.272 96 P C 0.047 177.327 177.300 -0.034 0.000 1.230 96 P CA -0.327 62.751 63.100 -0.037 0.000 0.788 96 P CB 1.031 32.707 31.700 -0.040 0.000 0.949 97 L N 2.474 123.670 121.223 -0.045 0.000 2.456 97 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 97 L C -1.610 175.202 176.870 -0.097 0.000 1.189 97 L CA -1.499 53.303 54.840 -0.062 0.000 0.846 97 L CB -0.582 41.430 42.059 -0.077 0.000 1.111 97 L HN 0.321 nan 8.230 nan 0.000 0.475 98 P HA 0.105 nan 4.420 nan 0.000 0.272 98 P C -1.015 176.101 177.300 -0.305 0.000 1.223 98 P CA -0.437 62.547 63.100 -0.194 0.000 0.784 98 P CB 0.459 32.031 31.700 -0.213 0.000 0.923 99 E N 0.365 120.430 120.200 -0.225 0.000 2.344 99 E HA 0.142 4.491 4.350 -0.001 0.000 0.270 99 E C -0.452 175.960 176.600 -0.314 0.000 1.021 99 E CA -0.507 55.772 56.400 -0.203 0.000 0.887 99 E CB 0.565 30.204 29.700 -0.102 0.000 0.997 99 E HN 0.137 nan 8.360 nan 0.000 0.429 100 V N 4.592 124.335 119.914 -0.285 0.000 2.276 100 V HA 0.027 4.146 4.120 -0.001 0.000 0.249 100 V C 0.681 176.750 176.094 -0.042 0.000 1.160 100 V CA -0.226 61.925 62.300 -0.248 0.000 1.042 100 V CB -0.533 31.184 31.823 -0.176 0.000 1.224 100 V HN 0.716 nan 8.190 nan 0.000 0.496 101 T N -0.625 113.952 114.554 0.038 0.000 2.862 101 T HA 0.255 4.604 4.350 -0.001 0.000 0.276 101 T C 0.903 175.664 174.700 0.102 0.000 0.974 101 T CA -0.648 61.490 62.100 0.063 0.000 0.966 101 T CB 1.333 70.241 68.868 0.067 0.000 1.072 101 T HN 0.361 nan 8.240 nan 0.000 0.538 102 D N 0.083 120.523 120.400 0.066 0.000 2.133 102 D HA -0.109 4.531 4.640 -0.001 0.000 0.195 102 D C 1.890 178.235 176.300 0.074 0.000 0.997 102 D CA 1.533 55.569 54.000 0.060 0.000 0.840 102 D CB -0.283 40.539 40.800 0.037 0.000 0.947 102 D HN 0.812 nan 8.370 nan 0.000 0.452 103 E N -0.187 120.060 120.200 0.079 0.000 2.077 103 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 103 E C 2.088 178.747 176.600 0.098 0.000 0.989 103 E CA 0.938 57.383 56.400 0.075 0.000 0.800 103 E CB -0.588 29.154 29.700 0.070 0.000 0.746 103 E HN 0.428 nan 8.360 nan 0.000 0.452 104 Y N 1.138 121.452 120.300 0.024 0.000 2.128 104 Y HA -0.193 4.356 4.550 -0.002 0.000 0.284 104 Y C 1.904 177.828 175.900 0.041 0.000 1.154 104 Y CA 2.309 60.427 58.100 0.031 0.000 1.149 104 Y CB -0.013 38.460 38.460 0.022 0.000 0.976 104 Y HN -0.022 nan 8.280 nan 0.000 0.505 105 K N -0.017 120.501 120.400 0.196 0.000 2.097 105 K HA -0.207 4.112 4.320 -0.001 0.000 0.205 105 K C 2.100 178.722 176.600 0.037 0.000 1.050 105 K CA 1.231 57.586 56.287 0.113 0.000 0.938 105 K CB -0.388 32.187 32.500 0.126 0.000 0.718 105 K HN 0.450 nan 8.250 nan 0.000 0.442 106 N N 1.674 120.394 118.700 0.035 0.000 2.166 106 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 106 N C 1.513 177.025 175.510 0.003 0.000 1.019 106 N CA 1.647 54.710 53.050 0.022 0.000 0.856 106 N CB -0.000 38.500 38.487 0.022 0.000 0.993 106 N HN 0.151 nan 8.380 nan 0.000 0.426 107 D N -0.069 120.310 120.400 -0.035 0.000 2.117 107 D HA -0.072 4.567 4.640 -0.001 0.000 0.198 107 D C 2.087 178.357 176.300 -0.050 0.000 0.982 107 D CA 0.739 54.707 54.000 -0.053 0.000 0.828 107 D CB 0.135 40.872 40.800 -0.105 0.000 0.967 107 D HN 0.034 nan 8.370 nan 0.000 0.464 108 V N 0.418 120.269 119.914 -0.106 0.000 2.295 108 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 108 V C 2.361 178.505 176.094 0.083 0.000 1.049 108 V CA 1.862 64.144 62.300 -0.030 0.000 1.024 108 V CB -0.449 31.353 31.823 -0.034 0.000 0.648 108 V HN 0.215 nan 8.190 nan 0.000 0.447 109 K N 0.234 120.683 120.400 0.081 0.000 2.097 109 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 109 K C 1.776 178.469 176.600 0.155 0.000 1.049 109 K CA 1.893 58.252 56.287 0.120 0.000 0.933 109 K CB -0.302 32.258 32.500 0.099 0.000 0.717 109 K HN 0.457 nan 8.250 nan 0.000 0.442 110 N N 0.288 119.057 118.700 0.116 0.000 2.550 110 N HA -0.034 4.705 4.740 -0.001 0.000 0.186 110 N C 0.743 176.416 175.510 0.271 0.000 1.110 110 N CA 0.542 53.670 53.050 0.130 0.000 0.912 110 N CB 0.262 38.767 38.487 0.029 0.000 0.968 110 N HN 0.081 nan 8.380 nan 0.000 0.448 111 R N -0.877 119.767 120.500 0.241 0.000 2.432 111 R HA 0.295 4.635 4.340 -0.001 0.000 0.260 111 R C -0.425 176.065 176.300 0.316 0.000 0.935 111 R CA -0.040 56.225 56.100 0.275 0.000 1.080 111 R CB 0.812 31.223 30.300 0.185 0.000 1.155 111 R HN -0.045 nan 8.270 nan 0.000 0.531 112 S N 0.550 116.427 115.700 0.295 0.000 2.462 112 S HA 0.451 4.920 4.470 -0.001 0.000 0.294 112 S C -0.359 174.399 174.600 0.264 0.000 1.144 112 S CA -0.600 57.747 58.200 0.244 0.000 1.088 112 S CB 2.299 65.600 63.200 0.168 0.000 1.009 112 S HN -0.136 nan 8.310 nan 0.000 0.484 113 V N 3.270 123.341 119.914 0.260 0.000 2.769 113 V HA 0.446 4.565 4.120 -0.001 0.000 0.312 113 V C -1.152 175.155 176.094 0.355 0.000 1.061 113 V CA -0.900 61.549 62.300 0.249 0.000 0.931 113 V CB 1.727 33.747 31.823 0.330 0.000 1.010 113 V HN 0.855 nan 8.190 nan 0.000 0.433 114 Y N 4.615 125.026 120.300 0.184 0.000 2.341 114 Y HA 0.784 5.333 4.550 -0.001 0.000 0.337 114 Y C -0.660 175.268 175.900 0.047 0.000 1.014 114 Y CA -0.853 57.315 58.100 0.113 0.000 1.111 114 Y CB 1.254 39.673 38.460 -0.067 0.000 1.194 114 Y HN 0.525 nan 8.280 nan 0.000 0.462 115 I N 6.983 127.174 120.570 -0.632 0.000 2.499 115 I HA 0.399 4.568 4.170 -0.001 0.000 0.288 115 I C -1.056 174.619 176.117 -0.736 0.000 1.048 115 I CA -0.942 60.074 61.300 -0.473 0.000 1.062 115 I CB 2.079 40.122 38.000 0.071 0.000 1.238 115 I HN 0.551 nan 8.210 nan 0.000 0.426 116 K N 4.028 124.007 120.400 -0.700 0.000 2.318 116 K HA 0.764 5.083 4.320 -0.001 0.000 0.249 116 K C 0.346 176.655 176.600 -0.485 0.000 0.942 116 K CA -0.220 55.747 56.287 -0.534 0.000 0.808 116 K CB 2.036 34.312 32.500 -0.373 0.000 1.189 116 K HN 0.830 nan 8.250 nan 0.000 0.428 117 G N 2.520 111.047 108.800 -0.455 0.000 2.370 117 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.174 117 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.174 117 G C -0.565 174.022 174.900 -0.521 0.000 1.002 117 G CA -0.616 44.201 45.100 -0.472 0.000 0.730 117 G HN 0.442 nan 8.290 nan 0.000 0.497 118 F N 2.940 122.690 119.950 -0.332 0.000 2.389 118 F HA 0.503 5.029 4.527 -0.001 0.000 0.337 118 F C -1.029 174.652 175.800 -0.199 0.000 1.112 118 F CA -1.949 55.843 58.000 -0.347 0.000 1.192 118 F CB 0.647 39.436 39.000 -0.350 0.000 1.185 118 F HN -0.131 nan 8.300 nan 0.000 0.552 119 P HA 0.035 nan 4.420 nan 0.000 0.272 119 P C 0.332 177.711 177.300 0.132 0.000 1.223 119 P CA -0.128 63.026 63.100 0.090 0.000 0.784 119 P CB 0.828 32.617 31.700 0.148 0.000 0.923 120 T N 0.782 115.366 114.554 0.051 0.000 2.897 120 T HA -0.153 4.196 4.350 -0.001 0.000 0.271 120 T C 0.844 175.700 174.700 0.260 0.000 1.084 120 T CA 2.081 64.243 62.100 0.103 0.000 1.123 120 T CB -0.672 68.207 68.868 0.019 0.000 0.865 120 T HN 0.638 nan 8.240 nan 0.000 0.496 121 D N 0.576 121.081 120.400 0.175 0.000 2.349 121 D HA 0.342 4.981 4.640 -0.001 0.000 0.214 121 D C 0.612 176.973 176.300 0.102 0.000 1.063 121 D CA -0.194 53.881 54.000 0.126 0.000 0.847 121 D CB -0.279 40.570 40.800 0.081 0.000 0.933 121 D HN 0.332 nan 8.370 nan 0.000 0.513 122 A N 0.728 123.636 122.820 0.146 0.000 2.445 122 A HA 0.495 4.814 4.320 -0.001 0.000 0.242 122 A C 0.831 178.318 177.584 -0.162 0.000 1.075 122 A CA 0.024 52.082 52.037 0.036 0.000 0.777 122 A CB 0.058 19.070 19.000 0.020 0.000 1.013 122 A HN 0.342 nan 8.150 nan 0.000 0.493 123 T N -0.094 114.361 114.554 -0.166 0.000 2.948 123 T HA 0.431 4.780 4.350 -0.001 0.000 0.285 123 T C 0.978 175.500 174.700 -0.297 0.000 1.019 123 T CA -0.361 61.600 62.100 -0.232 0.000 1.013 123 T CB 0.764 69.558 68.868 -0.124 0.000 1.117 123 T HN 0.648 nan 8.240 nan 0.000 0.533 124 L N 0.617 121.662 121.223 -0.297 0.000 2.079 124 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 124 L C 1.907 178.652 176.870 -0.207 0.000 1.081 124 L CA 1.988 56.653 54.840 -0.291 0.000 0.752 124 L CB -1.063 40.850 42.059 -0.243 0.000 0.896 124 L HN 0.718 nan 8.230 nan 0.000 0.433 125 D N -0.371 119.946 120.400 -0.139 0.000 2.117 125 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 125 D C 1.739 178.014 176.300 -0.041 0.000 0.982 125 D CA 1.422 55.373 54.000 -0.080 0.000 0.828 125 D CB -0.146 40.626 40.800 -0.046 0.000 0.967 125 D HN 0.444 nan 8.370 nan 0.000 0.464 126 D N 0.717 121.098 120.400 -0.031 0.000 2.104 126 D HA -0.111 4.528 4.640 -0.001 0.000 0.194 126 D C 2.374 178.729 176.300 0.092 0.000 0.994 126 D CA 0.535 54.581 54.000 0.077 0.000 0.830 126 D CB -0.229 40.644 40.800 0.122 0.000 0.959 126 D HN 0.293 nan 8.370 nan 0.000 0.452 127 I N 0.897 121.390 120.570 -0.129 0.000 2.179 127 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 127 I C 2.358 178.454 176.117 -0.035 0.000 1.088 127 I CA 1.094 62.264 61.300 -0.217 0.000 1.357 127 I CB -0.205 37.467 38.000 -0.547 0.000 1.051 127 I HN -0.062 nan 8.210 nan 0.000 0.409 128 K N 0.547 120.889 120.400 -0.095 0.000 2.063 128 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 128 K C 2.122 178.714 176.600 -0.014 0.000 1.048 128 K CA 1.571 57.804 56.287 -0.090 0.000 0.928 128 K CB -0.194 32.233 32.500 -0.122 0.000 0.713 128 K HN 0.322 nan 8.250 nan 0.000 0.442 129 E N -0.109 120.118 120.200 0.046 0.000 2.077 129 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 129 E C 1.784 178.466 176.600 0.136 0.000 0.989 129 E CA 1.081 57.526 56.400 0.076 0.000 0.800 129 E CB -0.101 29.658 29.700 0.097 0.000 0.746 129 E HN 0.411 nan 8.360 nan 0.000 0.452 130 W N 0.908 122.255 121.300 0.079 0.000 2.392 130 W HA -0.088 4.571 4.660 -0.001 0.000 0.279 130 W C 1.609 178.189 176.519 0.103 0.000 1.225 130 W CA 1.014 58.453 57.345 0.157 0.000 1.233 130 W CB -0.016 29.657 29.460 0.355 0.000 1.122 130 W HN 0.055 nan 8.180 nan 0.000 0.561 131 L N 0.684 121.931 121.223 0.040 0.000 2.446 131 L HA -0.037 4.302 4.340 -0.001 0.000 0.219 131 L C 2.312 179.061 176.870 -0.203 0.000 1.116 131 L CA 1.022 55.761 54.840 -0.169 0.000 0.844 131 L CB -0.747 41.237 42.059 -0.125 0.000 0.970 131 L HN 0.082 nan 8.230 nan 0.000 0.457 132 E N -0.294 119.822 120.200 -0.139 0.000 2.510 132 E HA -0.197 4.152 4.350 -0.001 0.000 0.202 132 E C 0.211 176.740 176.600 -0.117 0.000 1.072 132 E CA 0.961 57.290 56.400 -0.118 0.000 0.883 132 E CB -0.123 29.531 29.700 -0.077 0.000 0.818 132 E HN 0.527 nan 8.360 nan 0.000 0.548 133 D N 0.335 120.634 120.400 -0.169 0.000 2.469 133 D HA 0.067 4.707 4.640 -0.001 0.000 0.213 133 D C 0.442 176.664 176.300 -0.130 0.000 1.135 133 D CA 0.030 53.941 54.000 -0.147 0.000 0.834 133 D CB 0.534 41.226 40.800 -0.180 0.000 1.009 133 D HN 0.050 nan 8.370 nan 0.000 0.507 134 K N 0.608 120.927 120.400 -0.136 0.000 2.413 134 K HA 0.418 4.737 4.320 -0.001 0.000 0.204 134 K C 0.434 177.069 176.600 0.059 0.000 1.041 134 K CA -0.176 56.094 56.287 -0.028 0.000 1.082 134 K CB 1.899 34.367 32.500 -0.053 0.000 0.871 134 K HN 0.143 nan 8.250 nan 0.000 0.535 135 G N 0.136 108.958 108.800 0.037 0.000 2.357 135 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.643 135 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.643 135 G C -1.753 173.191 174.900 0.074 0.000 1.358 135 G CA -1.180 43.984 45.100 0.107 0.000 0.986 135 G HN -0.129 nan 8.290 nan 0.000 0.620 136 Q N -0.150 119.697 119.800 0.080 0.000 2.281 136 Q HA 0.440 4.780 4.340 -0.001 0.000 0.267 136 Q C 0.397 176.346 176.000 -0.085 0.000 1.053 136 Q CA -0.143 55.652 55.803 -0.014 0.000 0.905 136 Q CB 1.337 30.076 28.738 0.002 0.000 1.195 136 Q HN 0.589 nan 8.270 nan 0.000 0.398 137 V N 4.652 124.416 119.914 -0.251 0.000 2.472 137 V HA 0.230 4.349 4.120 -0.001 0.000 0.290 137 V C 1.195 177.121 176.094 -0.280 0.000 1.037 137 V CA -0.277 61.760 62.300 -0.439 0.000 0.908 137 V CB 1.434 32.934 31.823 -0.539 0.000 0.985 137 V HN 0.753 nan 8.190 nan 0.000 0.454 138 L N 2.975 124.040 121.223 -0.264 0.000 2.609 138 L HA 0.384 4.723 4.340 -0.001 0.000 0.230 138 L C 0.457 177.223 176.870 -0.174 0.000 1.087 138 L CA 0.385 55.143 54.840 -0.137 0.000 0.874 138 L CB 0.309 42.336 42.059 -0.053 0.000 1.114 138 L HN 0.772 nan 8.230 nan 0.000 0.488 139 N N -0.149 118.318 118.700 -0.388 0.000 2.555 139 N HA 0.449 5.188 4.740 -0.001 0.000 0.265 139 N C -1.625 173.640 175.510 -0.408 0.000 1.135 139 N CA -0.398 52.377 53.050 -0.458 0.000 0.925 139 N CB 1.769 39.567 38.487 -1.147 0.000 1.662 139 N HN -0.044 nan 8.380 nan 0.000 0.489 140 I N 1.909 122.289 120.570 -0.316 0.000 2.439 140 I HA 0.321 4.490 4.170 -0.001 0.000 0.285 140 I C -0.728 175.301 176.117 -0.146 0.000 1.021 140 I CA -0.574 60.576 61.300 -0.251 0.000 1.091 140 I CB 2.005 39.826 38.000 -0.298 0.000 1.242 140 I HN 0.458 nan 8.210 nan 0.000 0.439 141 Q N 7.549 127.324 119.800 -0.042 0.000 2.368 141 Q HA 0.515 4.854 4.340 -0.001 0.000 0.263 141 Q C -1.173 174.820 176.000 -0.013 0.000 1.009 141 Q CA -0.727 55.105 55.803 0.050 0.000 0.818 141 Q CB 1.456 30.340 28.738 0.244 0.000 1.239 141 Q HN 0.632 nan 8.270 nan 0.000 0.464 142 M N 3.710 123.265 119.600 -0.074 0.000 2.146 142 M HA 0.294 4.773 4.480 -0.001 0.000 0.352 142 M C -0.180 176.181 176.300 0.102 0.000 1.343 142 M CA 0.117 55.377 55.300 -0.067 0.000 1.115 142 M CB 0.645 32.999 32.600 -0.411 0.000 1.657 142 M HN 0.307 nan 8.290 nan 0.000 0.471 143 R N 3.788 124.381 120.500 0.154 0.000 2.370 143 R HA 0.336 4.675 4.340 -0.001 0.000 0.309 143 R C -0.457 175.948 176.300 0.176 0.000 1.059 143 R CA 0.110 56.262 56.100 0.086 0.000 0.981 143 R CB 0.427 30.678 30.300 -0.082 0.000 0.972 143 R HN 0.642 nan 8.270 nan 0.000 0.437 144 R N 0.561 121.145 120.500 0.140 0.000 2.892 144 R HA 0.299 4.639 4.340 -0.001 0.000 0.265 144 R C 0.085 176.433 176.300 0.080 0.000 1.025 144 R CA -0.767 55.412 56.100 0.131 0.000 0.982 144 R CB 1.644 32.020 30.300 0.127 0.000 1.185 144 R HN 0.430 nan 8.270 nan 0.000 0.484 145 T N -0.034 114.560 114.554 0.066 0.000 2.698 145 T HA 0.042 4.391 4.350 -0.001 0.000 0.295 145 T C 1.237 175.936 174.700 -0.003 0.000 1.007 145 T CA -0.406 61.714 62.100 0.034 0.000 0.980 145 T CB 0.471 69.366 68.868 0.045 0.000 1.036 145 T HN 0.415 nan 8.240 nan 0.000 0.526 146 L N 1.451 122.620 121.223 -0.090 0.000 2.187 146 L HA -0.025 4.314 4.340 -0.001 0.000 0.213 146 L C 1.591 178.312 176.870 -0.248 0.000 1.100 146 L CA 1.919 56.638 54.840 -0.202 0.000 0.765 146 L CB -0.702 41.151 42.059 -0.345 0.000 0.904 146 L HN 0.673 nan 8.230 nan 0.000 0.437 147 H N 0.864 119.954 119.070 0.033 0.000 2.524 147 H HA 0.222 4.777 4.556 -0.002 0.000 0.299 147 H C 0.205 175.552 175.328 0.031 0.000 1.074 147 H CA -0.153 55.911 56.048 0.028 0.000 1.115 147 H CB 0.174 29.949 29.762 0.022 0.000 1.522 147 H HN 0.156 nan 8.280 nan 0.000 0.543 148 K N -0.744 119.722 120.400 0.109 0.000 3.230 148 K HA -0.136 4.183 4.320 -0.001 0.000 0.285 148 K C 0.039 176.698 176.600 0.099 0.000 1.196 148 K CA 0.673 57.014 56.287 0.090 0.000 0.838 148 K CB -1.996 30.548 32.500 0.073 0.000 1.262 148 K HN 0.445 nan 8.250 nan 0.000 0.492 149 A N 0.862 123.748 122.820 0.110 0.000 2.274 149 A HA 0.555 4.875 4.320 -0.001 0.000 0.309 149 A C -0.142 177.535 177.584 0.156 0.000 1.226 149 A CA -0.562 51.544 52.037 0.116 0.000 0.853 149 A CB 0.277 19.332 19.000 0.091 0.000 1.146 149 A HN 0.215 nan 8.150 nan 0.000 0.518 150 F N 2.504 122.447 119.950 -0.012 0.000 2.541 150 F HA 0.181 4.707 4.527 -0.000 0.000 0.378 150 F C 1.097 176.880 175.800 -0.028 0.000 1.068 150 F CA -0.165 57.815 58.000 -0.033 0.000 1.199 150 F CB 0.679 39.647 39.000 -0.054 0.000 1.091 150 F HN 0.699 nan 8.300 nan 0.000 0.555 151 K N 3.992 124.164 120.400 -0.379 0.000 2.459 151 K HA 0.199 4.518 4.320 -0.001 0.000 0.193 151 K C 1.422 177.565 176.600 -0.762 0.000 1.030 151 K CA 0.634 56.662 56.287 -0.432 0.000 1.026 151 K CB -0.075 32.301 32.500 -0.208 0.000 0.809 151 K HN 1.001 nan 8.250 nan 0.000 0.504 152 G N 1.677 109.399 108.800 -1.798 0.000 2.176 152 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 152 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 152 G C 0.111 174.665 174.900 -0.577 0.000 0.979 152 G CA 0.413 44.740 45.100 -1.287 0.000 0.641 152 G HN 0.420 nan 8.290 nan 0.000 0.530 153 S N -0.075 115.334 115.700 -0.485 0.000 2.568 153 S HA 0.884 5.353 4.470 -0.001 0.000 0.302 153 S C -0.164 174.340 174.600 -0.161 0.000 1.082 153 S CA -0.231 57.801 58.200 -0.279 0.000 1.009 153 S CB 2.811 65.820 63.200 -0.319 0.000 1.069 153 S HN 1.596 nan 8.310 nan 0.000 0.500 154 I N -2.076 118.333 120.570 -0.270 0.000 3.191 154 I HA 0.715 4.884 4.170 -0.001 0.000 0.313 154 I C -1.823 174.115 176.117 -0.298 0.000 1.193 154 I CA -1.660 59.494 61.300 -0.244 0.000 0.968 154 I CB 1.945 39.857 38.000 -0.147 0.000 1.262 154 I HN 0.658 nan 8.210 nan 0.000 0.456 155 F N 2.271 122.223 119.950 0.004 0.000 2.482 155 F HA 0.711 5.236 4.527 -0.002 0.000 0.331 155 F C -0.371 175.392 175.800 -0.060 0.000 1.115 155 F CA -1.124 56.893 58.000 0.028 0.000 0.955 155 F CB 2.331 41.394 39.000 0.105 0.000 1.136 155 F HN 0.119 nan 8.300 nan 0.000 0.452 156 V N 3.907 123.893 119.914 0.120 0.000 2.656 156 V HA 0.479 4.598 4.120 -0.001 0.000 0.307 156 V C -0.743 175.247 176.094 -0.174 0.000 1.051 156 V CA -0.850 61.356 62.300 -0.157 0.000 0.893 156 V CB 2.217 33.844 31.823 -0.326 0.000 0.999 156 V HN 0.443 nan 8.190 nan 0.000 0.426 157 V N 4.864 124.578 119.914 -0.334 0.000 2.378 157 V HA 0.508 4.627 4.120 -0.001 0.000 0.288 157 V C -0.471 175.442 176.094 -0.302 0.000 1.016 157 V CA -0.440 61.740 62.300 -0.201 0.000 0.840 157 V CB 1.165 32.833 31.823 -0.259 0.000 0.994 157 V HN 0.632 nan 8.190 nan 0.000 0.431 158 F N 2.933 122.838 119.950 -0.075 0.000 2.368 158 F HA 0.304 4.830 4.527 -0.001 0.000 0.315 158 F C 1.773 177.551 175.800 -0.037 0.000 1.145 158 F CA -0.561 57.392 58.000 -0.078 0.000 1.095 158 F CB 0.676 39.635 39.000 -0.069 0.000 1.286 158 F HN 0.682 nan 8.300 nan 0.000 0.530 159 D N -0.788 119.709 120.400 0.161 0.000 2.263 159 D HA -0.086 4.553 4.640 -0.001 0.000 0.208 159 D C 0.213 176.570 176.300 0.096 0.000 0.971 159 D CA 1.140 55.197 54.000 0.094 0.000 0.867 159 D CB -0.178 40.662 40.800 0.067 0.000 0.929 159 D HN 0.342 nan 8.370 nan 0.000 0.492 160 S N -0.977 114.799 115.700 0.125 0.000 2.588 160 S HA 0.380 4.849 4.470 -0.001 0.000 0.269 160 S C 1.078 175.739 174.600 0.101 0.000 1.157 160 S CA -0.596 57.657 58.200 0.088 0.000 0.824 160 S CB 0.712 63.948 63.200 0.060 0.000 1.126 160 S HN 0.108 nan 8.310 nan 0.000 0.464 161 I N -1.537 119.085 120.570 0.087 0.000 2.454 161 I HA -0.012 4.157 4.170 -0.001 0.000 0.254 161 I C 1.742 177.913 176.117 0.090 0.000 1.156 161 I CA 1.280 62.649 61.300 0.114 0.000 1.433 161 I CB -0.630 37.419 38.000 0.082 0.000 1.082 161 I HN 0.555 nan 8.210 nan 0.000 0.432 162 E N 2.061 122.292 120.200 0.051 0.000 2.072 162 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 162 E C 2.534 179.127 176.600 -0.012 0.000 0.985 162 E CA 1.944 58.360 56.400 0.028 0.000 0.801 162 E CB -0.356 29.357 29.700 0.022 0.000 0.750 162 E HN 0.721 nan 8.360 nan 0.000 0.452 163 S N 0.190 115.868 115.700 -0.036 0.000 2.406 163 S HA 0.025 4.494 4.470 -0.001 0.000 0.228 163 S C 2.163 176.505 174.600 -0.430 0.000 1.020 163 S CA 0.799 58.921 58.200 -0.131 0.000 0.965 163 S CB -0.175 63.013 63.200 -0.022 0.000 0.798 163 S HN 0.241 nan 8.310 nan 0.000 0.488 164 A N 1.913 124.493 122.820 -0.400 0.000 1.898 164 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 164 A C 2.237 179.649 177.584 -0.286 0.000 1.181 164 A CA 1.793 53.463 52.037 -0.612 0.000 0.620 164 A CB -1.053 17.900 19.000 -0.078 0.000 0.819 164 A HN 0.521 nan 8.150 nan 0.000 0.442 165 K N 0.245 120.675 120.400 0.051 0.000 2.026 165 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 165 K C 2.105 178.723 176.600 0.031 0.000 1.048 165 K CA 2.027 58.445 56.287 0.219 0.000 0.929 165 K CB -0.642 31.978 32.500 0.201 0.000 0.713 165 K HN 0.698 nan 8.250 nan 0.000 0.439 166 K N -0.672 119.709 120.400 -0.032 0.000 2.001 166 K HA -0.130 4.189 4.320 -0.001 0.000 0.214 166 K C 2.098 178.661 176.600 -0.062 0.000 1.050 166 K CA 2.114 58.377 56.287 -0.039 0.000 0.934 166 K CB -0.586 31.891 32.500 -0.040 0.000 0.718 166 K HN 0.336 nan 8.250 nan 0.000 0.443 167 F N 1.794 121.567 119.950 -0.295 0.000 2.091 167 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 167 F C 1.948 177.629 175.800 -0.197 0.000 1.103 167 F CA 1.370 59.203 58.000 -0.280 0.000 1.228 167 F CB -0.357 38.338 39.000 -0.508 0.000 0.984 167 F HN -0.242 nan 8.300 nan 0.000 0.477 168 V N 0.385 120.129 119.914 -0.285 0.000 2.759 168 V HA -0.211 3.908 4.120 -0.001 0.000 0.256 168 V C 2.193 178.175 176.094 -0.186 0.000 1.080 168 V CA 1.842 63.949 62.300 -0.323 0.000 1.101 168 V CB -0.657 30.890 31.823 -0.459 0.000 0.698 168 V HN 0.313 nan 8.190 nan 0.000 0.477 169 E N -0.236 119.894 120.200 -0.118 0.000 2.216 169 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 169 E C 1.056 177.598 176.600 -0.096 0.000 0.988 169 E CA 0.413 56.777 56.400 -0.060 0.000 0.834 169 E CB -0.249 29.439 29.700 -0.019 0.000 0.772 169 E HN 0.490 nan 8.360 nan 0.000 0.479 170 T N 4.490 118.947 114.554 -0.162 0.000 2.743 170 T HA 0.070 4.419 4.350 -0.001 0.000 0.290 170 T C -1.415 173.189 174.700 -0.159 0.000 0.908 170 T CA -1.058 60.953 62.100 -0.148 0.000 1.092 170 T CB 1.335 70.104 68.868 -0.165 0.000 0.882 170 T HN 0.074 nan 8.240 nan 0.000 0.531 171 P HA 0.043 nan 4.420 nan 0.000 0.218 171 P C 1.110 178.377 177.300 -0.057 0.000 1.152 171 P CA 0.534 63.591 63.100 -0.073 0.000 0.826 171 P CB 0.186 31.860 31.700 -0.044 0.000 0.790 172 G N 0.915 109.691 108.800 -0.040 0.000 3.709 172 G HA2 0.094 4.053 3.960 -0.001 0.000 0.272 172 G HA3 0.094 4.053 3.960 -0.001 0.000 0.272 172 G C 0.150 175.056 174.900 0.010 0.000 1.259 172 G CA -0.293 44.797 45.100 -0.016 0.000 1.512 172 G HN 0.291 nan 8.290 nan 0.000 0.625 173 Q N 0.540 120.347 119.800 0.012 0.000 2.261 173 Q HA 0.489 4.828 4.340 -0.001 0.000 0.252 173 Q C -0.506 175.572 176.000 0.131 0.000 0.915 173 Q CA 0.188 56.062 55.803 0.119 0.000 0.915 173 Q CB 1.507 30.328 28.738 0.139 0.000 1.204 173 Q HN 0.273 nan 8.270 nan 0.000 0.421 174 K N 1.622 122.164 120.400 0.236 0.000 2.502 174 K HA 0.321 4.640 4.320 -0.001 0.000 0.257 174 K C -1.706 175.007 176.600 0.188 0.000 0.938 174 K CA -0.868 55.487 56.287 0.113 0.000 0.819 174 K CB 1.901 34.436 32.500 0.059 0.000 1.333 174 K HN 0.481 nan 8.250 nan 0.000 0.434 175 Y N 3.027 123.177 120.300 -0.251 0.000 2.342 175 Y HA 0.168 4.716 4.550 -0.002 0.000 0.338 175 Y C -0.414 175.408 175.900 -0.130 0.000 0.965 175 Y CA -0.539 57.328 58.100 -0.388 0.000 1.159 175 Y CB 0.787 38.789 38.460 -0.763 0.000 1.157 175 Y HN 0.524 nan 8.280 nan 0.000 0.486 176 K N 5.644 125.757 120.400 -0.479 0.000 3.156 176 K HA -0.296 4.023 4.320 -0.001 0.000 0.266 176 K C 0.029 176.529 176.600 -0.168 0.000 0.966 176 K CA 1.280 57.339 56.287 -0.380 0.000 0.719 176 K CB -1.518 30.623 32.500 -0.598 0.000 1.333 176 K HN 1.104 nan 8.250 nan 0.000 0.468 177 E N -2.645 117.509 120.200 -0.077 0.000 2.297 177 E HA -0.260 4.089 4.350 -0.001 0.000 0.228 177 E C -0.735 175.840 176.600 -0.041 0.000 1.213 177 E CA 1.255 57.633 56.400 -0.036 0.000 0.712 177 E CB -1.863 27.819 29.700 -0.029 0.000 1.202 177 E HN 0.378 nan 8.360 nan 0.000 0.376 178 T N 0.406 114.931 114.554 -0.048 0.000 2.881 178 T HA 0.192 4.541 4.350 -0.001 0.000 0.290 178 T C -0.529 174.119 174.700 -0.087 0.000 1.000 178 T CA -0.724 61.342 62.100 -0.057 0.000 0.978 178 T CB 1.341 70.183 68.868 -0.043 0.000 0.997 178 T HN 0.229 nan 8.240 nan 0.000 0.443 179 D N 3.168 123.518 120.400 -0.083 0.000 2.419 179 D HA 0.227 4.866 4.640 -0.001 0.000 0.236 179 D C -0.127 176.071 176.300 -0.170 0.000 1.165 179 D CA 0.462 54.405 54.000 -0.096 0.000 0.882 179 D CB 0.758 41.515 40.800 -0.072 0.000 1.201 179 D HN 0.425 nan 8.370 nan 0.000 0.443 180 L N 1.566 122.686 121.223 -0.173 0.000 2.381 180 L HA 0.337 4.676 4.340 -0.001 0.000 0.268 180 L C -0.612 176.154 176.870 -0.173 0.000 0.997 180 L CA -1.134 53.550 54.840 -0.258 0.000 0.818 180 L CB 2.093 43.953 42.059 -0.331 0.000 1.310 180 L HN 0.142 nan 8.230 nan 0.000 0.416 181 L N 4.420 125.532 121.223 -0.186 0.000 2.262 181 L HA 0.576 4.915 4.340 -0.001 0.000 0.288 181 L C -0.866 175.946 176.870 -0.097 0.000 1.035 181 L CA 0.271 55.056 54.840 -0.092 0.000 0.820 181 L CB 0.652 42.693 42.059 -0.030 0.000 1.204 181 L HN 0.359 nan 8.230 nan 0.000 0.424 182 I N 6.404 126.945 120.570 -0.049 0.000 2.406 182 I HA 0.492 4.661 4.170 -0.001 0.000 0.290 182 I C -0.632 175.516 176.117 0.052 0.000 0.999 182 I CA -0.434 60.852 61.300 -0.024 0.000 1.124 182 I CB 1.534 39.456 38.000 -0.130 0.000 1.289 182 I HN 0.548 nan 8.210 nan 0.000 0.441 183 L N 4.483 125.800 121.223 0.157 0.000 2.403 183 L HA 0.541 4.881 4.340 -0.001 0.000 0.253 183 L C -0.942 176.034 176.870 0.175 0.000 1.045 183 L CA -0.769 54.189 54.840 0.197 0.000 0.845 183 L CB 2.131 44.367 42.059 0.295 0.000 1.447 183 L HN 0.286 nan 8.230 nan 0.000 0.411 184 F N 0.843 120.896 119.950 0.172 0.000 2.429 184 F HA 0.149 4.675 4.527 -0.001 0.000 0.348 184 F C 1.515 177.406 175.800 0.153 0.000 1.109 184 F CA 0.200 58.297 58.000 0.161 0.000 1.232 184 F CB 1.000 40.064 39.000 0.108 0.000 1.157 184 F HN 0.483 nan 8.300 nan 0.000 0.564 185 K N 1.209 121.790 120.400 0.301 0.000 2.074 185 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 185 K C 1.258 177.847 176.600 -0.017 0.000 1.048 185 K CA 2.144 58.486 56.287 0.092 0.000 0.926 185 K CB -0.048 32.440 32.500 -0.021 0.000 0.713 185 K HN 0.641 nan 8.250 nan 0.000 0.444 186 D N 0.554 121.055 120.400 0.169 0.000 2.178 186 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 186 D C 1.560 177.954 176.300 0.157 0.000 0.974 186 D CA 1.050 55.174 54.000 0.208 0.000 0.841 186 D CB -0.281 40.621 40.800 0.171 0.000 0.953 186 D HN 0.311 nan 8.370 nan 0.000 0.478 187 D N -0.654 119.845 120.400 0.165 0.000 2.178 187 D HA -0.187 4.452 4.640 -0.001 0.000 0.202 187 D C 1.917 178.270 176.300 0.088 0.000 0.974 187 D CA 0.564 54.646 54.000 0.138 0.000 0.841 187 D CB -0.158 40.763 40.800 0.201 0.000 0.953 187 D HN 0.221 nan 8.370 nan 0.000 0.478 188 Y N 0.030 120.267 120.300 -0.104 0.000 2.224 188 Y HA -0.140 4.409 4.550 -0.001 0.000 0.289 188 Y C 1.614 177.390 175.900 -0.206 0.000 1.146 188 Y CA 1.438 59.361 58.100 -0.296 0.000 1.182 188 Y CB -0.581 37.492 38.460 -0.646 0.000 0.983 188 Y HN -0.119 nan 8.280 nan 0.000 0.524 189 F N 0.136 119.944 119.950 -0.238 0.000 2.259 189 F HA 0.047 4.573 4.527 -0.002 0.000 0.298 189 F C 2.619 178.299 175.800 -0.201 0.000 1.088 189 F CA 0.706 58.520 58.000 -0.310 0.000 1.358 189 F CB -1.391 37.540 39.000 -0.114 0.000 1.040 189 F HN 0.165 nan 8.300 nan 0.000 0.505 190 A N 0.357 123.220 122.820 0.071 0.000 1.883 190 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 190 A C 2.295 179.872 177.584 -0.013 0.000 1.186 190 A CA 1.843 53.900 52.037 0.034 0.000 0.624 190 A CB -0.636 18.390 19.000 0.043 0.000 0.822 190 A HN 0.330 nan 8.150 nan 0.000 0.444 191 K N -0.399 119.975 120.400 -0.044 0.000 2.057 191 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 191 K C 1.364 177.913 176.600 -0.086 0.000 1.050 191 K CA 1.081 57.337 56.287 -0.051 0.000 0.935 191 K CB -0.063 32.415 32.500 -0.037 0.000 0.715 191 K HN 0.458 nan 8.250 nan 0.000 0.439 192 K N 0.000 120.293 120.400 -0.178 0.000 2.780 192 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 192 K CA 0.000 56.181 56.287 -0.176 0.000 0.838 192 K CB 0.000 32.273 32.500 -0.379 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543