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 3k4i_1_B DATA FIRST_RESID 9 DATA SEQUENCE YTPIAQSVLD ECEHLDTASL SDALDSLGID GGLPGIASQV PGTRCVGIAF DATA SEQUENCE TVQYQPVXXX XXXXXXXNYI DQVPSGSVIV SSNSGRHDCT VWGDIXTHFA DATA SEQUENCE LANGIKGTVI DGVARDIDTV INCNYPLFSR GRFXQSAKNR TQLKAVQVPL DATA SEQUENCE VIDGITIQPG DLXVCDGSGC VVVPQQLAAE VVLRARAVEQ TERRIIEAIS DATA SEQUENCE SGSTLEQAR 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 9 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 9 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 10 T N 3.858 118.517 114.554 0.175 0.000 3.172 10 T HA 0.363 4.713 4.350 0.000 0.000 0.320 10 T C -2.882 171.861 174.700 0.072 0.000 1.085 10 T CA -1.373 60.782 62.100 0.092 0.000 1.052 10 T CB 2.060 70.963 68.868 0.058 0.000 1.107 10 T HN 0.092 nan 8.240 nan 0.000 0.458 11 P HA 0.412 nan 4.420 nan 0.000 0.271 11 P C -0.640 176.682 177.300 0.036 0.000 1.233 11 P CA -0.506 62.619 63.100 0.041 0.000 0.789 11 P CB 0.580 32.300 31.700 0.034 0.000 0.951 12 I N 0.231 120.820 120.570 0.032 0.000 2.493 12 I HA 0.431 4.601 4.170 0.000 0.000 0.298 12 I C 0.411 176.541 176.117 0.023 0.000 0.998 12 I CA -1.178 60.137 61.300 0.026 0.000 1.137 12 I CB 1.694 39.709 38.000 0.025 0.000 1.310 12 I HN 0.322 nan 8.210 nan 0.000 0.445 13 A N 4.059 126.890 122.820 0.019 0.000 2.511 13 A HA 0.045 4.365 4.320 0.000 0.000 0.242 13 A C 0.976 178.570 177.584 0.017 0.000 1.069 13 A CA -0.082 51.965 52.037 0.017 0.000 0.763 13 A CB 0.560 19.568 19.000 0.014 0.000 1.001 13 A HN 0.813 nan 8.150 nan 0.000 0.498 14 Q N 2.327 122.138 119.800 0.017 0.000 2.096 14 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 14 Q C 2.131 178.141 176.000 0.017 0.000 0.982 14 Q CA 2.896 58.709 55.803 0.018 0.000 0.850 14 Q CB -0.451 28.298 28.738 0.017 0.000 0.901 14 Q HN 0.997 nan 8.270 nan 0.000 0.422 15 S N -1.466 114.243 115.700 0.014 0.000 2.400 15 S HA -0.130 4.340 4.470 0.000 0.000 0.232 15 S C 1.933 176.542 174.600 0.014 0.000 1.025 15 S CA 1.270 59.478 58.200 0.013 0.000 0.993 15 S CB -0.723 62.483 63.200 0.010 0.000 0.808 15 S HN 0.212 nan 8.310 nan 0.000 0.478 16 V N 2.194 122.116 119.914 0.014 0.000 2.379 16 V HA -0.062 4.058 4.120 0.000 0.000 0.245 16 V C 2.544 178.647 176.094 0.015 0.000 1.044 16 V CA 1.599 63.907 62.300 0.013 0.000 1.036 16 V CB -0.856 30.974 31.823 0.012 0.000 0.664 16 V HN 0.469 nan 8.190 nan 0.000 0.453 17 L N -0.139 121.094 121.223 0.017 0.000 2.079 17 L HA -0.193 4.147 4.340 0.000 0.000 0.210 17 L C 2.334 179.218 176.870 0.023 0.000 1.081 17 L CA 1.524 56.375 54.840 0.018 0.000 0.752 17 L CB -0.765 41.306 42.059 0.020 0.000 0.896 17 L HN 0.348 nan 8.230 nan 0.000 0.433 18 D N -0.290 120.125 120.400 0.025 0.000 2.123 18 D HA -0.182 4.458 4.640 0.000 0.000 0.200 18 D C 2.097 178.423 176.300 0.044 0.000 0.976 18 D CA 0.963 54.982 54.000 0.033 0.000 0.831 18 D CB -0.009 40.806 40.800 0.025 0.000 0.974 18 D HN 0.187 nan 8.370 nan 0.000 0.469 19 E N 0.360 120.580 120.200 0.033 0.000 2.110 19 E HA -0.135 4.215 4.350 0.000 0.000 0.193 19 E C 1.932 178.564 176.600 0.052 0.000 0.988 19 E CA 0.632 57.055 56.400 0.038 0.000 0.804 19 E CB -0.576 29.137 29.700 0.022 0.000 0.745 19 E HN 0.164 nan 8.360 nan 0.000 0.458 20 C N 0.479 119.800 119.300 0.035 0.000 2.432 20 C HA -0.029 4.431 4.460 0.000 0.000 0.280 20 C C 2.347 177.352 174.990 0.025 0.000 1.353 20 C CA 0.944 59.976 59.018 0.023 0.000 1.766 20 C CB -0.971 26.774 27.740 0.008 0.000 1.924 20 C HN 0.456 nan 8.230 nan 0.000 0.509 21 E N -0.400 119.825 120.200 0.043 0.000 2.265 21 E HA -0.138 4.213 4.350 0.000 0.000 0.196 21 E C 1.601 178.212 176.600 0.018 0.000 0.996 21 E CA 1.143 57.564 56.400 0.035 0.000 0.832 21 E CB -0.296 29.444 29.700 0.067 0.000 0.756 21 E HN 0.690 nan 8.360 nan 0.000 0.491 22 H N -0.963 118.105 119.070 -0.003 0.000 2.487 22 H HA 0.237 4.793 4.556 0.000 0.000 0.290 22 H C -0.324 175.002 175.328 -0.004 0.000 1.081 22 H CA -0.127 55.919 56.048 -0.002 0.000 1.116 22 H CB 0.238 30.000 29.762 -0.000 0.000 1.560 22 H HN 0.064 nan 8.280 nan 0.000 0.548 23 L N 0.268 121.513 121.223 0.036 0.000 2.313 23 L HA 0.320 4.661 4.340 0.000 0.000 0.268 23 L C 0.011 176.870 176.870 -0.019 0.000 1.010 23 L CA -0.895 53.953 54.840 0.014 0.000 0.814 23 L CB 1.712 43.779 42.059 0.014 0.000 1.304 23 L HN 0.013 nan 8.230 nan 0.000 0.441 24 D N -1.015 119.376 120.400 -0.015 0.000 2.272 24 D HA 0.203 4.843 4.640 0.000 0.000 0.247 24 D C 0.926 177.208 176.300 -0.029 0.000 0.990 24 D CA -0.188 53.798 54.000 -0.024 0.000 0.931 24 D CB 2.072 42.864 40.800 -0.014 0.000 1.195 24 D HN 0.669 nan 8.370 nan 0.000 0.477 25 T N -1.449 113.083 114.554 -0.037 0.000 2.803 25 T HA -0.157 4.193 4.350 0.000 0.000 0.269 25 T C 1.730 176.413 174.700 -0.028 0.000 1.052 25 T CA 1.229 63.303 62.100 -0.043 0.000 1.136 25 T CB -0.119 68.717 68.868 -0.054 0.000 0.864 25 T HN 0.372 nan 8.240 nan 0.000 0.467 26 A N 1.694 124.502 122.820 -0.019 0.000 1.898 26 A HA 0.017 4.337 4.320 0.000 0.000 0.216 26 A C 2.717 180.295 177.584 -0.011 0.000 1.181 26 A CA 1.793 53.823 52.037 -0.012 0.000 0.620 26 A CB -1.003 17.993 19.000 -0.007 0.000 0.819 26 A HN 0.542 nan 8.150 nan 0.000 0.442 27 S N -0.065 115.630 115.700 -0.009 0.000 2.368 27 S HA -0.093 4.377 4.470 0.000 0.000 0.225 27 S C 1.818 176.413 174.600 -0.009 0.000 1.030 27 S CA 1.495 59.692 58.200 -0.006 0.000 0.999 27 S CB -0.436 62.763 63.200 -0.001 0.000 0.844 27 S HN 0.468 nan 8.310 nan 0.000 0.459 28 L N 0.939 122.153 121.223 -0.015 0.000 2.056 28 L HA -0.059 4.281 4.340 0.000 0.000 0.207 28 L C 2.707 179.566 176.870 -0.018 0.000 1.078 28 L CA 1.127 55.956 54.840 -0.018 0.000 0.749 28 L CB -0.488 41.555 42.059 -0.026 0.000 0.901 28 L HN 0.296 nan 8.230 nan 0.000 0.433 29 S N -0.437 115.251 115.700 -0.020 0.000 2.368 29 S HA -0.201 4.269 4.470 0.000 0.000 0.225 29 S C 1.663 176.255 174.600 -0.013 0.000 1.030 29 S CA 1.562 59.752 58.200 -0.018 0.000 0.999 29 S CB -0.218 62.971 63.200 -0.018 0.000 0.844 29 S HN 0.400 nan 8.310 nan 0.000 0.459 30 D N 1.367 121.761 120.400 -0.010 0.000 2.144 30 D HA 0.019 4.659 4.640 0.000 0.000 0.199 30 D C 2.170 178.466 176.300 -0.007 0.000 0.984 30 D CA 1.239 55.234 54.000 -0.007 0.000 0.834 30 D CB -0.598 40.199 40.800 -0.005 0.000 0.955 30 D HN 0.482 nan 8.370 nan 0.000 0.465 31 A N 0.556 123.372 122.820 -0.007 0.000 1.873 31 A HA -0.109 4.211 4.320 0.000 0.000 0.215 31 A C 2.368 179.947 177.584 -0.008 0.000 1.186 31 A CA 0.881 52.914 52.037 -0.007 0.000 0.616 31 A CB -0.808 18.188 19.000 -0.006 0.000 0.823 31 A HN 0.196 nan 8.150 nan 0.000 0.442 32 L N -0.326 120.891 121.223 -0.010 0.000 2.012 32 L HA -0.238 4.102 4.340 0.000 0.000 0.210 32 L C 2.190 179.054 176.870 -0.010 0.000 1.073 32 L CA 1.585 56.418 54.840 -0.011 0.000 0.748 32 L CB -0.803 41.248 42.059 -0.014 0.000 0.891 32 L HN 0.298 nan 8.230 nan 0.000 0.431 33 D N -0.208 120.187 120.400 -0.010 0.000 2.133 33 D HA -0.201 4.439 4.640 0.000 0.000 0.195 33 D C 2.375 178.671 176.300 -0.007 0.000 0.997 33 D CA 1.830 55.825 54.000 -0.008 0.000 0.840 33 D CB -0.260 40.536 40.800 -0.007 0.000 0.947 33 D HN 0.385 nan 8.370 nan 0.000 0.452 34 S N -0.386 115.310 115.700 -0.007 0.000 2.469 34 S HA -0.083 4.387 4.470 0.000 0.000 0.238 34 S C 1.760 176.356 174.600 -0.006 0.000 0.998 34 S CA 0.528 58.725 58.200 -0.006 0.000 0.957 34 S CB -0.302 62.895 63.200 -0.005 0.000 0.764 34 S HN 0.267 nan 8.310 nan 0.000 0.514 35 L N 0.574 121.793 121.223 -0.007 0.000 2.693 35 L HA 0.419 4.759 4.340 0.000 0.000 0.235 35 L C 1.550 178.415 176.870 -0.009 0.000 1.127 35 L CA 0.217 55.052 54.840 -0.008 0.000 0.914 35 L CB -0.029 42.025 42.059 -0.008 0.000 1.193 35 L HN 0.504 nan 8.230 nan 0.000 0.502 36 G N 1.271 110.066 108.800 -0.008 0.000 2.160 36 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 36 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 36 G C -0.034 174.860 174.900 -0.010 0.000 1.022 36 G CA 0.004 45.099 45.100 -0.009 0.000 0.741 36 G HN 0.297 nan 8.290 nan 0.000 0.508 37 I N 0.698 121.262 120.570 -0.011 0.000 2.433 37 I HA 0.330 4.500 4.170 0.000 0.000 0.292 37 I C -0.664 175.445 176.117 -0.012 0.000 1.001 37 I CA -0.981 60.312 61.300 -0.012 0.000 1.119 37 I CB 1.578 39.570 38.000 -0.013 0.000 1.289 37 I HN -0.099 nan 8.210 nan 0.000 0.438 38 D N 4.805 125.198 120.400 -0.013 0.000 2.277 38 D HA 0.239 4.879 4.640 0.000 0.000 0.249 38 D C 0.777 177.067 176.300 -0.016 0.000 1.134 38 D CA 0.109 54.101 54.000 -0.013 0.000 0.863 38 D CB 2.093 42.886 40.800 -0.012 0.000 1.143 38 D HN 0.808 nan 8.370 nan 0.000 0.458 39 G N 1.507 110.296 108.800 -0.019 0.000 2.850 39 G HA2 0.162 4.122 3.960 0.000 0.000 0.211 39 G HA3 0.162 4.122 3.960 0.000 0.000 0.211 39 G C 0.798 175.679 174.900 -0.030 0.000 1.124 39 G CA -0.172 44.913 45.100 -0.025 0.000 0.769 39 G HN 0.512 nan 8.290 nan 0.000 0.535 40 G N 0.191 108.975 108.800 -0.026 0.000 2.432 40 G HA2 0.461 4.421 3.960 0.000 0.000 0.257 40 G HA3 0.461 4.421 3.960 0.000 0.000 0.257 40 G C -0.433 174.452 174.900 -0.025 0.000 1.238 40 G CA -0.505 44.578 45.100 -0.028 0.000 0.838 40 G HN 0.210 nan 8.290 nan 0.000 0.547 41 L N 4.442 125.648 121.223 -0.029 0.000 2.314 41 L HA 0.262 4.602 4.340 0.000 0.000 0.275 41 L C -1.823 175.043 176.870 -0.006 0.000 1.068 41 L CA -1.747 53.081 54.840 -0.020 0.000 0.894 41 L CB 1.360 43.402 42.059 -0.029 0.000 1.275 41 L HN 0.358 nan 8.230 nan 0.000 0.432 42 P HA 0.090 nan 4.420 nan 0.000 0.268 42 P C 0.902 178.212 177.300 0.017 0.000 1.205 42 P CA 0.526 63.631 63.100 0.008 0.000 0.771 42 P CB 1.316 33.020 31.700 0.006 0.000 0.858 43 G N 2.307 111.122 108.800 0.025 0.000 2.199 43 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 43 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 43 G C 0.117 175.044 174.900 0.045 0.000 0.982 43 G CA -0.287 44.835 45.100 0.037 0.000 0.632 43 G HN 0.516 nan 8.290 nan 0.000 0.529 44 I N 2.053 122.649 120.570 0.043 0.000 2.276 44 I HA 0.648 4.818 4.170 0.000 0.000 0.290 44 I C 0.889 177.071 176.117 0.110 0.000 1.109 44 I CA -0.829 60.510 61.300 0.064 0.000 1.229 44 I CB -0.151 37.877 38.000 0.046 0.000 1.452 44 I HN 0.362 nan 8.210 nan 0.000 0.497 45 A N 4.301 127.187 122.820 0.110 0.000 2.304 45 A HA 0.491 4.811 4.320 0.000 0.000 0.301 45 A C 0.528 178.193 177.584 0.135 0.000 1.132 45 A CA -0.428 51.681 52.037 0.119 0.000 0.819 45 A CB 0.782 19.819 19.000 0.063 0.000 1.094 45 A HN 0.608 nan 8.150 nan 0.000 0.492 46 S N 0.327 116.114 115.700 0.144 0.000 2.544 46 S HA 0.061 4.531 4.470 0.000 0.000 0.290 46 S C 0.621 175.105 174.600 -0.192 0.000 1.276 46 S CA -0.080 58.032 58.200 -0.147 0.000 1.075 46 S CB 0.199 63.375 63.200 -0.039 0.000 0.849 46 S HN 0.608 nan 8.310 nan 0.000 0.494 47 Q N 3.023 122.631 119.800 -0.319 0.000 2.319 47 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 47 Q C -0.403 175.502 176.000 -0.158 0.000 0.884 47 Q CA 0.323 56.024 55.803 -0.170 0.000 0.938 47 Q CB 0.738 29.405 28.738 -0.119 0.000 1.098 47 Q HN 0.537 nan 8.270 nan 0.000 0.517 48 V N 2.936 122.705 119.914 -0.241 0.000 2.380 48 V HA 0.300 4.420 4.120 0.000 0.000 0.286 48 V C -2.416 173.597 176.094 -0.135 0.000 1.015 48 V CA -1.947 60.257 62.300 -0.161 0.000 0.834 48 V CB 1.590 33.313 31.823 -0.166 0.000 1.009 48 V HN -0.057 nan 8.190 nan 0.000 0.428 49 P HA 0.222 nan 4.420 nan 0.000 0.262 49 P C 1.033 178.306 177.300 -0.044 0.000 1.182 49 P CA 1.437 64.507 63.100 -0.051 0.000 0.761 49 P CB 0.647 32.329 31.700 -0.029 0.000 0.795 50 G N 1.514 110.295 108.800 -0.032 0.000 2.157 50 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 50 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 50 G C 0.284 175.171 174.900 -0.021 0.000 0.979 50 G CA 0.245 45.333 45.100 -0.020 0.000 0.650 50 G HN 0.774 nan 8.290 nan 0.000 0.529 51 T N -1.517 113.014 114.554 -0.038 0.000 2.934 51 T HA 0.804 5.154 4.350 0.000 0.000 0.283 51 T C -0.015 174.729 174.700 0.072 0.000 1.005 51 T CA -0.009 62.074 62.100 -0.028 0.000 1.041 51 T CB 2.150 70.948 68.868 -0.117 0.000 1.042 51 T HN 1.185 nan 8.240 nan 0.000 0.505 52 R N -0.637 119.914 120.500 0.085 0.000 2.710 52 R HA 0.788 5.128 4.340 0.000 0.000 0.270 52 R C -1.361 174.979 176.300 0.066 0.000 1.021 52 R CA -1.198 54.977 56.100 0.124 0.000 0.889 52 R CB 0.912 31.228 30.300 0.026 0.000 1.243 52 R HN 1.028 nan 8.270 nan 0.000 0.464 53 C N -0.730 118.575 119.300 0.008 0.000 2.985 53 C HA 0.872 5.332 4.460 0.000 0.000 0.314 53 C C -0.868 174.072 174.990 -0.084 0.000 1.215 53 C CA -0.814 58.178 59.018 -0.043 0.000 1.414 53 C CB 1.298 29.013 27.740 -0.042 0.000 1.842 53 C HN 0.619 nan 8.230 nan 0.000 0.477 54 V N 2.307 122.190 119.914 -0.051 0.000 2.638 54 V HA 1.002 5.122 4.120 0.000 0.000 0.306 54 V C 0.561 176.643 176.094 -0.020 0.000 1.052 54 V CA 0.848 63.121 62.300 -0.044 0.000 0.885 54 V CB 1.267 33.073 31.823 -0.028 0.000 0.999 54 V HN 1.719 nan 8.190 nan 0.000 0.424 55 G N 3.874 112.664 108.800 -0.017 0.000 2.342 55 G HA2 0.498 4.458 3.960 0.000 0.000 0.297 55 G HA3 0.498 4.458 3.960 0.000 0.000 0.297 55 G C -1.948 172.963 174.900 0.018 0.000 1.313 55 G CA -0.747 44.359 45.100 0.010 0.000 0.830 55 G HN 0.366 nan 8.290 nan 0.000 0.506 56 I N 1.611 122.207 120.570 0.044 0.000 2.331 56 I HA 0.512 4.682 4.170 0.000 0.000 0.292 56 I C 1.162 177.328 176.117 0.082 0.000 0.998 56 I CA -0.729 60.605 61.300 0.056 0.000 1.267 56 I CB 0.852 38.892 38.000 0.066 0.000 1.386 56 I HN 0.740 nan 8.210 nan 0.000 0.476 57 A N 7.206 130.063 122.820 0.062 0.000 2.524 57 A HA 0.177 4.497 4.320 0.000 0.000 0.250 57 A C -0.641 177.014 177.584 0.117 0.000 1.078 57 A CA 0.145 52.225 52.037 0.073 0.000 0.761 57 A CB -0.318 18.700 19.000 0.029 0.000 1.012 57 A HN 0.568 nan 8.150 nan 0.000 0.500 58 F N 3.644 123.606 119.950 0.020 0.000 2.426 58 F HA 0.518 5.045 4.527 0.000 0.000 0.348 58 F C 0.661 176.462 175.800 0.001 0.000 1.124 58 F CA -0.185 57.829 58.000 0.023 0.000 1.008 58 F CB 1.615 40.661 39.000 0.077 0.000 1.139 58 F HN 0.639 nan 8.300 nan 0.000 0.452 59 T N 3.086 117.458 114.554 -0.303 0.000 2.902 59 T HA 0.774 5.124 4.350 0.000 0.000 0.283 59 T C -0.934 173.622 174.700 -0.239 0.000 1.009 59 T CA -0.735 61.262 62.100 -0.172 0.000 1.051 59 T CB 1.680 70.448 68.868 -0.167 0.000 0.999 59 T HN 0.395 nan 8.240 nan 0.000 0.474 60 V N 2.433 122.259 119.914 -0.147 0.000 2.569 60 V HA 0.511 4.631 4.120 0.000 0.000 0.301 60 V C -0.778 175.208 176.094 -0.180 0.000 1.044 60 V CA -0.830 61.309 62.300 -0.268 0.000 0.874 60 V CB 1.629 33.212 31.823 -0.401 0.000 1.002 60 V HN 0.987 nan 8.190 nan 0.000 0.424 61 Q N 3.410 123.063 119.800 -0.246 0.000 2.322 61 Q HA 0.593 4.933 4.340 0.000 0.000 0.265 61 Q C -1.722 174.141 176.000 -0.229 0.000 0.985 61 Q CA -0.197 55.528 55.803 -0.131 0.000 0.849 61 Q CB 1.344 30.027 28.738 -0.092 0.000 1.274 61 Q HN 0.622 nan 8.270 nan 0.000 0.449 62 Y N 1.388 121.677 120.300 -0.017 0.000 2.488 62 Y HA 0.495 5.046 4.550 0.000 0.000 0.325 62 Y C 0.014 175.917 175.900 0.005 0.000 1.204 62 Y CA -0.414 57.688 58.100 0.003 0.000 1.229 62 Y CB 1.757 40.230 38.460 0.021 0.000 1.274 62 Y HN 0.584 nan 8.280 nan 0.000 0.493 63 Q N 0.534 120.443 119.800 0.182 0.000 2.418 63 Q HA 0.573 4.913 4.340 0.000 0.000 0.282 63 Q C -3.230 172.832 176.000 0.103 0.000 1.044 63 Q CA -2.624 53.243 55.803 0.106 0.000 0.813 63 Q CB 2.549 31.321 28.738 0.056 0.000 1.428 63 Q HN 0.202 nan 8.270 nan 0.000 0.402 64 P HA -0.033 nan 4.420 nan 0.000 0.268 64 P C 0.017 177.351 177.300 0.057 0.000 1.208 64 P CA -0.238 62.899 63.100 0.061 0.000 0.777 64 P CB 0.436 32.163 31.700 0.045 0.000 0.875 77 Y N -0.143 120.119 120.300 -0.063 0.000 2.497 77 Y HA 0.286 4.836 4.550 0.000 0.000 0.292 77 Y C 2.184 178.016 175.900 -0.114 0.000 1.137 77 Y CA 0.341 58.428 58.100 -0.022 0.000 1.285 77 Y CB -0.283 38.222 38.460 0.076 0.000 0.991 77 Y HN 0.535 nan 8.280 nan 0.000 0.556 78 I N 1.033 121.022 120.570 -0.968 0.000 2.454 78 I HA -0.259 3.911 4.170 0.000 0.000 0.254 78 I C 1.373 177.133 176.117 -0.594 0.000 1.156 78 I CA 1.433 62.178 61.300 -0.925 0.000 1.433 78 I CB -0.254 37.050 38.000 -1.161 0.000 1.082 78 I HN 0.202 nan 8.210 nan 0.000 0.432 79 D N 0.508 120.617 120.400 -0.485 0.000 2.263 79 D HA -0.205 4.435 4.640 0.000 0.000 0.208 79 D C 1.910 178.202 176.300 -0.014 0.000 0.971 79 D CA 1.090 54.995 54.000 -0.158 0.000 0.867 79 D CB -0.045 40.688 40.800 -0.112 0.000 0.929 79 D HN 0.566 nan 8.370 nan 0.000 0.492 80 Q N -0.230 119.548 119.800 -0.037 0.000 2.424 80 Q HA 0.079 4.419 4.340 0.000 0.000 0.204 80 Q C 0.238 176.221 176.000 -0.029 0.000 0.933 80 Q CA 0.015 55.848 55.803 0.050 0.000 0.929 80 Q CB 1.020 29.874 28.738 0.193 0.000 1.037 80 Q HN 0.045 nan 8.270 nan 0.000 0.511 81 V N 3.831 123.590 119.914 -0.259 0.000 2.470 81 V HA 0.106 4.226 4.120 0.000 0.000 0.276 81 V C -2.048 173.994 176.094 -0.087 0.000 1.040 81 V CA -1.356 60.655 62.300 -0.480 0.000 1.008 81 V CB 0.191 31.659 31.823 -0.591 0.000 0.990 81 V HN 0.077 nan 8.190 nan 0.000 0.477 82 P HA 0.082 nan 4.420 nan 0.000 0.269 82 P C 0.104 177.438 177.300 0.057 0.000 1.209 82 P CA 0.062 63.200 63.100 0.064 0.000 0.776 82 P CB 0.453 32.215 31.700 0.103 0.000 0.876 83 S N 1.575 117.305 115.700 0.049 0.000 2.558 83 S HA 0.282 4.752 4.470 0.000 0.000 0.291 83 S C 1.486 176.119 174.600 0.056 0.000 1.306 83 S CA 1.190 59.418 58.200 0.046 0.000 1.056 83 S CB -1.055 62.162 63.200 0.029 0.000 0.836 83 S HN 0.896 nan 8.310 nan 0.000 0.504 84 G N 3.143 111.980 108.800 0.060 0.000 2.176 84 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 84 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 84 G C 0.193 175.136 174.900 0.072 0.000 0.979 84 G CA 0.242 45.378 45.100 0.059 0.000 0.641 84 G HN 0.889 nan 8.290 nan 0.000 0.530 85 S N -0.757 114.998 115.700 0.092 0.000 2.592 85 S HA 0.563 5.033 4.470 0.000 0.000 0.271 85 S C 0.354 175.020 174.600 0.110 0.000 1.326 85 S CA -0.270 58.001 58.200 0.118 0.000 1.024 85 S CB 2.224 65.513 63.200 0.148 0.000 0.921 85 S HN 0.640 nan 8.310 nan 0.000 0.527 86 V N 3.698 123.673 119.914 0.102 0.000 2.357 86 V HA 0.326 4.446 4.120 0.000 0.000 0.284 86 V C -0.074 176.090 176.094 0.118 0.000 1.018 86 V CA -0.520 61.822 62.300 0.070 0.000 0.841 86 V CB 0.978 32.803 31.823 0.003 0.000 0.991 86 V HN 0.729 nan 8.190 nan 0.000 0.437 87 I N 5.527 126.175 120.570 0.130 0.000 2.533 87 I HA 0.171 4.341 4.170 0.000 0.000 0.284 87 I C -0.231 175.949 176.117 0.104 0.000 1.109 87 I CA 0.176 61.594 61.300 0.197 0.000 1.412 87 I CB 1.020 39.170 38.000 0.251 0.000 1.396 87 I HN 0.272 nan 8.210 nan 0.000 0.543 88 V N 5.874 125.862 119.914 0.123 0.000 2.378 88 V HA 0.312 4.432 4.120 0.000 0.000 0.288 88 V C -0.116 176.027 176.094 0.081 0.000 1.016 88 V CA -0.377 61.961 62.300 0.063 0.000 0.840 88 V CB 1.377 33.218 31.823 0.030 0.000 0.994 88 V HN 0.719 nan 8.190 nan 0.000 0.431 89 S N 2.944 118.705 115.700 0.101 0.000 2.478 89 S HA 0.482 4.952 4.470 0.000 0.000 0.312 89 S C -0.099 174.585 174.600 0.141 0.000 1.094 89 S CA -0.405 57.893 58.200 0.164 0.000 1.081 89 S CB 1.699 65.077 63.200 0.296 0.000 1.007 89 S HN 0.730 nan 8.310 nan 0.000 0.475 90 S N 2.340 118.128 115.700 0.147 0.000 2.429 90 S HA 0.404 4.874 4.470 0.000 0.000 0.302 90 S C -0.056 174.654 174.600 0.184 0.000 1.115 90 S CA -0.608 57.661 58.200 0.115 0.000 1.095 90 S CB 0.118 63.356 63.200 0.064 0.000 0.987 90 S HN 0.651 nan 8.310 nan 0.000 0.474 91 N N 2.610 121.364 118.700 0.090 0.000 2.497 91 N HA 0.197 4.937 4.740 0.000 0.000 0.284 91 N C -0.215 175.304 175.510 0.015 0.000 1.459 91 N CA -0.069 53.013 53.050 0.053 0.000 0.899 91 N CB -0.196 38.240 38.487 -0.086 0.000 1.316 91 N HN 0.562 nan 8.380 nan 0.000 0.500 92 S N -0.462 115.254 115.700 0.027 0.000 3.473 92 S HA -0.189 4.281 4.470 0.000 0.000 0.339 92 S C 1.101 175.694 174.600 -0.012 0.000 1.148 92 S CA 1.059 59.266 58.200 0.013 0.000 0.969 92 S CB -1.993 61.220 63.200 0.022 0.000 0.936 92 S HN 0.947 nan 8.310 nan 0.000 0.530 93 G N 0.198 108.973 108.800 -0.042 0.000 2.179 93 G HA2 -0.367 3.593 3.960 0.000 0.000 0.257 93 G HA3 -0.367 3.593 3.960 0.000 0.000 0.257 93 G C 0.033 174.827 174.900 -0.176 0.000 1.010 93 G CA 0.618 45.661 45.100 -0.095 0.000 0.736 93 G HN 0.765 nan 8.290 nan 0.000 0.513 94 R N -1.153 119.264 120.500 -0.138 0.000 2.590 94 R HA 0.399 4.739 4.340 0.000 0.000 0.274 94 R C 0.806 176.952 176.300 -0.256 0.000 1.061 94 R CA 0.110 56.142 56.100 -0.113 0.000 1.081 94 R CB 0.221 30.493 30.300 -0.046 0.000 0.984 94 R HN 0.510 nan 8.270 nan 0.000 0.448 95 H N -0.383 118.636 119.070 -0.085 0.000 2.755 95 H HA -0.003 4.553 4.556 0.000 0.000 0.273 95 H C 0.491 175.639 175.328 -0.301 0.000 1.055 95 H CA 0.193 56.128 56.048 -0.189 0.000 1.191 95 H CB 0.501 30.123 29.762 -0.234 0.000 1.536 95 H HN 0.643 nan 8.280 nan 0.000 0.529 96 D N 0.063 120.452 120.400 -0.018 0.000 2.339 96 D HA 0.012 4.652 4.640 0.000 0.000 0.217 96 D C 0.417 176.904 176.300 0.311 0.000 1.050 96 D CA -0.017 54.039 54.000 0.093 0.000 0.856 96 D CB -0.349 40.501 40.800 0.084 0.000 0.922 96 D HN 0.324 nan 8.370 nan 0.000 0.518 97 C N -1.166 118.279 119.300 0.241 0.000 3.312 97 C HA 0.834 5.294 4.460 0.000 0.000 0.332 97 C C -0.310 174.761 174.990 0.135 0.000 1.340 97 C CA -0.646 58.496 59.018 0.207 0.000 1.265 97 C CB 1.230 29.024 27.740 0.090 0.000 1.563 97 C HN 0.254 nan 8.230 nan 0.000 0.471 98 T N -1.256 113.350 114.554 0.086 0.000 2.912 98 T HA 0.719 5.069 4.350 0.000 0.000 0.288 98 T C 0.092 174.777 174.700 -0.025 0.000 1.030 98 T CA 0.070 62.204 62.100 0.057 0.000 1.020 98 T CB 1.483 70.411 68.868 0.099 0.000 1.056 98 T HN 2.215 nan 8.240 nan 0.000 0.480 99 V N -1.683 118.222 119.914 -0.015 0.000 2.991 99 V HA 0.535 4.655 4.120 0.000 0.000 0.355 99 V C -0.524 175.731 176.094 0.268 0.000 1.384 99 V CA -0.712 61.553 62.300 -0.057 0.000 1.171 99 V CB -0.578 30.958 31.823 -0.479 0.000 1.190 99 V HN 0.914 nan 8.190 nan 0.000 0.540 100 W N -0.037 121.279 121.300 0.026 0.000 3.800 100 W HA 0.667 5.327 4.660 0.000 0.000 0.299 100 W C -0.533 176.007 176.519 0.035 0.000 1.231 100 W CA 0.162 57.546 57.345 0.064 0.000 1.232 100 W CB 2.101 31.623 29.460 0.104 0.000 1.291 100 W HN 0.309 nan 8.180 nan 0.000 0.514 101 G N 2.582 111.152 108.800 -0.383 0.000 2.947 101 G HA2 0.272 4.232 3.960 0.000 0.000 0.293 101 G HA3 0.272 4.232 3.960 0.000 0.000 0.293 101 G C 0.244 174.954 174.900 -0.317 0.000 1.243 101 G CA 0.267 45.243 45.100 -0.207 0.000 0.802 101 G HN 0.348 nan 8.290 nan 0.000 0.560 102 D N -0.293 120.020 120.400 -0.145 0.000 2.104 102 D HA -0.090 4.551 4.640 0.000 0.000 0.194 102 D C 1.499 177.771 176.300 -0.047 0.000 0.994 102 D CA 0.800 54.765 54.000 -0.059 0.000 0.830 102 D CB -0.444 40.383 40.800 0.045 0.000 0.959 102 D HN 0.397 nan 8.370 nan 0.000 0.452 106 H N 0.295 119.270 119.070 -0.158 0.000 2.387 106 H HA 0.065 4.621 4.556 0.000 0.000 0.299 106 H C 2.057 177.341 175.328 -0.074 0.000 1.090 106 H CA 1.676 57.666 56.048 -0.097 0.000 1.332 106 H CB -0.253 29.462 29.762 -0.078 0.000 1.386 106 H HN 0.306 nan 8.280 nan 0.000 0.516 107 F N 1.388 121.292 119.950 -0.077 0.000 2.102 107 F HA -0.183 4.344 4.527 0.000 0.000 0.298 107 F C 2.671 178.434 175.800 -0.061 0.000 1.105 107 F CA 1.326 59.271 58.000 -0.092 0.000 1.239 107 F CB -0.249 38.655 39.000 -0.160 0.000 0.991 107 F HN 0.098 nan 8.300 nan 0.000 0.474 108 A N 0.577 123.485 122.820 0.147 0.000 1.883 108 A HA -0.182 4.138 4.320 0.000 0.000 0.217 108 A C 2.226 179.828 177.584 0.031 0.000 1.186 108 A CA 1.961 54.090 52.037 0.155 0.000 0.624 108 A CB -1.266 17.844 19.000 0.183 0.000 0.822 108 A HN 0.498 nan 8.150 nan 0.000 0.444 109 L N -1.083 120.117 121.223 -0.039 0.000 2.141 109 L HA -0.136 4.204 4.340 0.000 0.000 0.209 109 L C 2.780 179.622 176.870 -0.047 0.000 1.094 109 L CA 0.933 55.770 54.840 -0.004 0.000 0.763 109 L CB -0.348 41.699 42.059 -0.021 0.000 0.908 109 L HN 0.434 nan 8.230 nan 0.000 0.437 110 A N -1.048 121.692 122.820 -0.132 0.000 2.218 110 A HA 0.024 4.344 4.320 0.000 0.000 0.209 110 A C 1.358 178.791 177.584 -0.250 0.000 1.168 110 A CA 0.513 52.441 52.037 -0.182 0.000 0.804 110 A CB -0.129 18.743 19.000 -0.214 0.000 0.834 110 A HN 0.424 nan 8.150 nan 0.000 0.482 111 N N -0.724 117.808 118.700 -0.280 0.000 2.299 111 N HA 0.191 4.931 4.740 0.000 0.000 0.246 111 N C 0.721 176.186 175.510 -0.076 0.000 1.254 111 N CA 0.582 53.480 53.050 -0.254 0.000 0.879 111 N CB 0.955 39.141 38.487 -0.502 0.000 1.214 111 N HN 0.467 nan 8.380 nan 0.000 0.510 112 G N 1.663 110.448 108.800 -0.025 0.000 2.179 112 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 112 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 112 G C 0.079 175.025 174.900 0.077 0.000 1.010 112 G CA 0.056 45.173 45.100 0.029 0.000 0.736 112 G HN 0.370 nan 8.290 nan 0.000 0.513 113 I N -0.084 120.560 120.570 0.124 0.000 2.371 113 I HA 0.222 4.392 4.170 0.000 0.000 0.290 113 I C 1.517 177.787 176.117 0.255 0.000 1.028 113 I CA -0.397 61.019 61.300 0.194 0.000 1.345 113 I CB 1.214 39.373 38.000 0.265 0.000 1.407 113 I HN -0.013 nan 8.210 nan 0.000 0.501 114 K N 4.119 124.621 120.400 0.170 0.000 2.314 114 K HA 0.269 4.589 4.320 0.000 0.000 0.198 114 K C 0.720 177.306 176.600 -0.024 0.000 1.045 114 K CA 0.089 56.432 56.287 0.092 0.000 0.988 114 K CB 0.491 33.017 32.500 0.043 0.000 0.783 114 K HN 0.896 nan 8.250 nan 0.000 0.484 115 G N -0.176 108.607 108.800 -0.028 0.000 2.356 115 G HA2 0.214 4.174 3.960 0.000 0.000 0.294 115 G HA3 0.214 4.174 3.960 0.000 0.000 0.294 115 G C -1.491 173.328 174.900 -0.136 0.000 1.423 115 G CA -0.678 44.234 45.100 -0.315 0.000 0.806 115 G HN -0.128 nan 8.290 nan 0.000 0.527 116 T N -0.268 114.142 114.554 -0.240 0.000 2.916 116 T HA 0.636 4.986 4.350 0.000 0.000 0.298 116 T C -0.891 173.754 174.700 -0.093 0.000 1.031 116 T CA -0.448 61.482 62.100 -0.282 0.000 0.993 116 T CB 1.963 70.286 68.868 -0.908 0.000 1.045 116 T HN 0.700 nan 8.240 nan 0.000 0.454 117 V N 4.255 124.139 119.914 -0.049 0.000 2.444 117 V HA 0.578 4.698 4.120 0.000 0.000 0.294 117 V C -0.652 175.450 176.094 0.014 0.000 1.022 117 V CA -0.725 61.586 62.300 0.018 0.000 0.850 117 V CB 1.432 33.232 31.823 -0.038 0.000 0.992 117 V HN 0.778 nan 8.190 nan 0.000 0.426 118 I N 3.285 123.874 120.570 0.032 0.000 2.447 118 I HA 0.365 4.535 4.170 0.000 0.000 0.287 118 I C -0.620 175.509 176.117 0.019 0.000 1.023 118 I CA -0.507 60.813 61.300 0.033 0.000 1.083 118 I CB 2.103 40.125 38.000 0.036 0.000 1.245 118 I HN 0.495 nan 8.210 nan 0.000 0.434 119 D N 5.842 126.252 120.400 0.016 0.000 2.508 119 D HA 0.529 5.169 4.640 0.000 0.000 0.224 119 D C 0.243 176.519 176.300 -0.040 0.000 1.171 119 D CA 0.632 54.629 54.000 -0.006 0.000 1.006 119 D CB 0.144 40.949 40.800 0.007 0.000 1.073 119 D HN 0.817 nan 8.370 nan 0.000 0.513 120 G N 0.177 108.926 108.800 -0.085 0.000 2.356 120 G HA2 0.294 4.254 3.960 0.000 0.000 0.266 120 G HA3 0.294 4.254 3.960 0.000 0.000 0.266 120 G C -1.021 173.802 174.900 -0.128 0.000 1.312 120 G CA -0.208 44.799 45.100 -0.155 0.000 0.922 120 G HN 0.701 nan 8.290 nan 0.000 0.480 121 V N -2.447 117.412 119.914 -0.091 0.000 3.046 121 V HA 1.032 5.152 4.120 0.000 0.000 0.316 121 V C 0.341 176.487 176.094 0.088 0.000 1.104 121 V CA -0.133 62.171 62.300 0.006 0.000 1.006 121 V CB 1.207 33.050 31.823 0.033 0.000 1.058 121 V HN 2.566 nan 8.190 nan 0.000 0.440 122 A N 2.268 125.169 122.820 0.134 0.000 2.384 122 A HA 0.987 5.307 4.320 0.000 0.000 0.312 122 A C -0.200 177.486 177.584 0.170 0.000 1.113 122 A CA -0.921 51.228 52.037 0.188 0.000 0.779 122 A CB 1.772 20.909 19.000 0.227 0.000 1.307 122 A HN 1.244 nan 8.150 nan 0.000 0.436 123 R N -0.278 120.314 120.500 0.153 0.000 3.006 123 R HA 0.639 4.979 4.340 0.000 0.000 0.235 123 R C -1.217 175.136 176.300 0.088 0.000 1.362 123 R CA -0.338 55.816 56.100 0.090 0.000 1.067 123 R CB 0.432 30.745 30.300 0.022 0.000 1.396 123 R HN 0.482 nan 8.270 nan 0.000 0.504 124 D N 0.231 120.657 120.400 0.043 0.000 2.689 124 D HA -0.133 4.507 4.640 0.000 0.000 0.237 124 D C 1.047 177.385 176.300 0.064 0.000 1.148 124 D CA 0.565 54.588 54.000 0.038 0.000 0.656 124 D CB -0.500 40.310 40.800 0.018 0.000 1.050 124 D HN 0.459 nan 8.370 nan 0.000 0.426 125 I N 0.433 121.043 120.570 0.066 0.000 2.264 125 I HA -0.208 3.962 4.170 0.000 0.000 0.248 125 I C 2.144 178.290 176.117 0.048 0.000 1.111 125 I CA 1.244 62.584 61.300 0.067 0.000 1.382 125 I CB -0.508 37.527 38.000 0.058 0.000 1.060 125 I HN 0.081 nan 8.210 nan 0.000 0.418 126 D N 0.490 120.913 120.400 0.037 0.000 2.149 126 D HA -0.142 4.498 4.640 0.000 0.000 0.198 126 D C 2.122 178.440 176.300 0.030 0.000 0.990 126 D CA 1.640 55.657 54.000 0.029 0.000 0.839 126 D CB -0.137 40.677 40.800 0.023 0.000 0.948 126 D HN 0.310 nan 8.370 nan 0.000 0.460 127 T N 0.760 115.334 114.554 0.033 0.000 2.737 127 T HA -0.070 4.280 4.350 0.000 0.000 0.265 127 T C 2.342 177.047 174.700 0.008 0.000 1.038 127 T CA 0.667 62.780 62.100 0.021 0.000 1.144 127 T CB -0.245 68.638 68.868 0.025 0.000 0.866 127 T HN -0.029 nan 8.240 nan 0.000 0.434 128 V N 1.527 121.472 119.914 0.052 0.000 2.287 128 V HA -0.164 3.956 4.120 0.000 0.000 0.248 128 V C 2.375 178.516 176.094 0.078 0.000 1.053 128 V CA 1.532 63.898 62.300 0.110 0.000 1.027 128 V CB -0.715 31.219 31.823 0.185 0.000 0.646 128 V HN 0.460 nan 8.190 nan 0.000 0.447 129 I N 0.496 121.092 120.570 0.043 0.000 2.179 129 I HA -0.227 3.943 4.170 0.000 0.000 0.242 129 I C 2.420 178.549 176.117 0.021 0.000 1.088 129 I CA 1.561 62.873 61.300 0.020 0.000 1.357 129 I CB -0.586 37.420 38.000 0.010 0.000 1.051 129 I HN 0.335 nan 8.210 nan 0.000 0.409 130 N N 0.325 119.038 118.700 0.020 0.000 2.205 130 N HA -0.167 4.573 4.740 0.000 0.000 0.186 130 N C 1.681 177.201 175.510 0.017 0.000 1.015 130 N CA 1.426 54.487 53.050 0.018 0.000 0.862 130 N CB -0.553 37.946 38.487 0.021 0.000 0.986 130 N HN 0.396 nan 8.380 nan 0.000 0.429 131 C N 0.152 119.459 119.300 0.012 0.000 2.562 131 C HA 0.156 4.616 4.460 0.000 0.000 0.266 131 C C 0.664 175.691 174.990 0.063 0.000 1.382 131 C CA -0.554 58.471 59.018 0.012 0.000 1.742 131 C CB -1.786 25.923 27.740 -0.053 0.000 1.812 131 C HN 0.491 nan 8.230 nan 0.000 0.559 132 N N -1.153 117.581 118.700 0.056 0.000 2.727 132 N HA -0.251 4.489 4.740 0.000 0.000 0.249 132 N C -0.542 175.016 175.510 0.080 0.000 1.048 132 N CA 0.304 53.381 53.050 0.045 0.000 0.714 132 N CB -1.125 37.379 38.487 0.029 0.000 0.959 132 N HN 0.736 nan 8.380 nan 0.000 0.544 133 Y N 0.673 120.959 120.300 -0.023 0.000 2.327 133 Y HA 0.404 4.954 4.550 0.000 0.000 0.336 133 Y C -2.258 173.608 175.900 -0.056 0.000 1.035 133 Y CA -2.593 55.503 58.100 -0.006 0.000 1.165 133 Y CB 1.091 39.577 38.460 0.044 0.000 1.181 133 Y HN -0.015 nan 8.280 nan 0.000 0.494 134 P HA 0.077 nan 4.420 nan 0.000 0.266 134 P C -1.282 175.620 177.300 -0.664 0.000 1.419 134 P CA 0.169 62.948 63.100 -0.534 0.000 1.112 134 P CB 0.069 31.667 31.700 -0.170 0.000 1.438 135 L N 5.012 125.821 121.223 -0.689 0.000 2.322 135 L HA 0.646 4.986 4.340 0.000 0.000 0.281 135 L C -1.361 175.050 176.870 -0.766 0.000 1.014 135 L CA -0.358 54.198 54.840 -0.473 0.000 0.815 135 L CB 0.496 42.454 42.059 -0.168 0.000 1.247 135 L HN 0.063 nan 8.230 nan 0.000 0.421 136 F N 3.775 123.640 119.950 -0.141 0.000 2.539 136 F HA 0.771 5.298 4.527 0.000 0.000 0.318 136 F C 0.090 175.849 175.800 -0.068 0.000 1.135 136 F CA -0.313 57.634 58.000 -0.089 0.000 0.915 136 F CB 2.223 41.165 39.000 -0.095 0.000 1.176 136 F HN 0.617 nan 8.300 nan 0.000 0.440 137 S N 1.757 117.511 115.700 0.091 0.000 2.643 137 S HA 0.491 4.961 4.470 0.000 0.000 0.270 137 S C -0.042 174.588 174.600 0.049 0.000 1.166 137 S CA -1.200 57.032 58.200 0.053 0.000 0.815 137 S CB 1.880 65.101 63.200 0.035 0.000 1.139 137 S HN 0.661 nan 8.310 nan 0.000 0.472 138 R N 0.256 120.770 120.500 0.024 0.000 2.323 138 R HA 0.395 4.735 4.340 0.000 0.000 0.198 138 R C 1.127 177.490 176.300 0.106 0.000 0.988 138 R CA 0.751 56.880 56.100 0.048 0.000 1.041 138 R CB -0.341 29.947 30.300 -0.021 0.000 0.926 138 R HN 0.959 nan 8.270 nan 0.000 0.476 139 G N 0.235 109.082 108.800 0.078 0.000 2.350 139 G HA2 0.086 4.046 3.960 0.000 0.000 0.276 139 G HA3 0.086 4.046 3.960 0.000 0.000 0.276 139 G C -1.621 173.345 174.900 0.110 0.000 1.313 139 G CA -1.112 44.051 45.100 0.104 0.000 0.903 139 G HN 0.092 nan 8.290 nan 0.000 0.490 140 R N -0.825 119.760 120.500 0.142 0.000 2.621 140 R HA 0.781 5.121 4.340 0.000 0.000 0.292 140 R C -1.196 175.280 176.300 0.294 0.000 0.969 140 R CA -0.608 55.594 56.100 0.170 0.000 0.887 140 R CB 2.343 32.716 30.300 0.121 0.000 1.180 140 R HN 0.544 nan 8.270 nan 0.000 0.450 144 S N 0.445 116.110 115.700 -0.057 0.000 2.585 144 S HA 0.422 4.892 4.470 0.000 0.000 0.273 144 S C 1.139 175.741 174.600 0.003 0.000 1.339 144 S CA 0.660 58.844 58.200 -0.026 0.000 1.028 144 S CB 1.120 64.303 63.200 -0.028 0.000 0.906 144 S HN 0.718 nan 8.310 nan 0.000 0.528 145 A N 4.180 127.001 122.820 0.001 0.000 2.019 145 A HA 0.005 4.325 4.320 0.000 0.000 0.219 145 A C 0.919 178.524 177.584 0.034 0.000 1.164 145 A CA 1.058 53.099 52.037 0.007 0.000 0.644 145 A CB -0.380 18.618 19.000 -0.003 0.000 0.805 145 A HN 0.725 nan 8.150 nan 0.000 0.449 146 K N 0.876 121.292 120.400 0.027 0.000 2.447 146 K HA 0.029 4.349 4.320 0.000 0.000 0.281 146 K C -0.039 176.579 176.600 0.030 0.000 1.031 146 K CA 0.680 56.985 56.287 0.030 0.000 1.019 146 K CB -0.237 32.272 32.500 0.015 0.000 0.918 146 K HN 0.569 nan 8.250 nan 0.000 0.476 147 N N 1.286 120.008 118.700 0.036 0.000 2.708 147 N HA -0.266 4.474 4.740 0.000 0.000 0.251 147 N C 0.403 175.937 175.510 0.039 0.000 1.123 147 N CA 1.135 54.205 53.050 0.034 0.000 0.739 147 N CB -0.461 38.041 38.487 0.025 0.000 1.113 147 N HN 0.578 nan 8.380 nan 0.000 0.561 148 R N -1.761 118.766 120.500 0.046 0.000 2.437 148 R HA 0.221 4.561 4.340 0.000 0.000 0.184 148 R C 0.208 176.541 176.300 0.055 0.000 0.850 148 R CA 0.729 56.858 56.100 0.049 0.000 1.073 148 R CB 0.862 31.192 30.300 0.051 0.000 1.336 148 R HN 0.100 nan 8.270 nan 0.000 0.640 149 T N 0.961 115.555 114.554 0.066 0.000 2.916 149 T HA 0.293 4.643 4.350 0.000 0.000 0.305 149 T C -1.908 172.897 174.700 0.175 0.000 1.119 149 T CA -0.722 61.440 62.100 0.103 0.000 1.008 149 T CB 1.910 70.815 68.868 0.062 0.000 1.129 149 T HN 0.195 nan 8.240 nan 0.000 0.480 150 Q N 3.275 123.211 119.800 0.226 0.000 2.394 150 Q HA 0.582 4.922 4.340 0.000 0.000 0.273 150 Q C -0.876 175.247 176.000 0.204 0.000 1.089 150 Q CA -1.089 54.845 55.803 0.218 0.000 0.812 150 Q CB 1.994 30.796 28.738 0.108 0.000 1.353 150 Q HN 0.602 nan 8.270 nan 0.000 0.438 151 L N 2.825 124.086 121.223 0.063 0.000 2.513 151 L HA 0.031 4.371 4.340 0.000 0.000 0.272 151 L C 0.789 177.569 176.870 -0.150 0.000 1.187 151 L CA 0.580 55.253 54.840 -0.279 0.000 0.895 151 L CB 0.771 42.719 42.059 -0.185 0.000 1.147 151 L HN 0.936 nan 8.230 nan 0.000 0.483 152 K N 3.822 124.106 120.400 -0.193 0.000 2.225 152 K HA 0.279 4.599 4.320 0.000 0.000 0.204 152 K C 0.019 176.554 176.600 -0.108 0.000 1.047 152 K CA 0.703 56.929 56.287 -0.102 0.000 0.970 152 K CB 0.587 33.047 32.500 -0.066 0.000 0.939 152 K HN 0.727 nan 8.250 nan 0.000 0.472 153 A N 0.704 123.430 122.820 -0.156 0.000 2.606 153 A HA 0.508 4.828 4.320 0.000 0.000 0.293 153 A C -1.217 176.250 177.584 -0.195 0.000 1.082 153 A CA -0.653 51.302 52.037 -0.136 0.000 0.685 153 A CB 1.506 20.444 19.000 -0.104 0.000 1.284 153 A HN 0.056 nan 8.150 nan 0.000 0.408 154 V N -1.292 118.516 119.914 -0.178 0.000 2.960 154 V HA 0.790 4.910 4.120 0.000 0.000 0.315 154 V C -0.113 175.785 176.094 -0.327 0.000 1.087 154 V CA -0.651 61.488 62.300 -0.268 0.000 0.982 154 V CB 1.541 33.267 31.823 -0.161 0.000 1.039 154 V HN 1.145 nan 8.190 nan 0.000 0.437 155 Q N -0.478 119.015 119.800 -0.511 0.000 2.463 155 Q HA -0.140 4.200 4.340 0.000 0.000 0.299 155 Q C -0.303 175.546 176.000 -0.252 0.000 1.353 155 Q CA 1.137 56.662 55.803 -0.464 0.000 0.828 155 Q CB -1.981 26.470 28.738 -0.479 0.000 1.157 155 Q HN 1.579 nan 8.270 nan 0.000 0.436 156 V N -3.935 115.866 119.914 -0.187 0.000 2.960 156 V HA 0.867 4.987 4.120 0.000 0.000 0.315 156 V C -2.472 173.589 176.094 -0.055 0.000 1.087 156 V CA -2.652 59.594 62.300 -0.089 0.000 0.982 156 V CB 2.061 33.835 31.823 -0.081 0.000 1.039 156 V HN -0.093 nan 8.190 nan 0.000 0.437 157 P HA 0.446 nan 4.420 nan 0.000 0.275 157 P C -0.884 176.407 177.300 -0.016 0.000 1.227 157 P CA -0.038 63.065 63.100 0.005 0.000 0.781 157 P CB 0.525 32.236 31.700 0.018 0.000 0.906 158 L N 2.059 123.273 121.223 -0.015 0.000 2.334 158 L HA 0.602 4.942 4.340 0.000 0.000 0.272 158 L C -0.262 176.604 176.870 -0.006 0.000 1.020 158 L CA -1.250 53.583 54.840 -0.012 0.000 0.812 158 L CB 1.787 43.839 42.059 -0.012 0.000 1.264 158 L HN 0.041 nan 8.230 nan 0.000 0.439 159 V N 3.280 123.192 119.914 -0.003 0.000 2.409 159 V HA 0.483 4.603 4.120 0.000 0.000 0.291 159 V C -0.188 175.907 176.094 0.001 0.000 1.020 159 V CA -0.276 62.023 62.300 -0.002 0.000 0.848 159 V CB 1.662 33.483 31.823 -0.003 0.000 0.990 159 V HN 0.486 nan 8.190 nan 0.000 0.430 160 I N 3.690 124.259 120.570 -0.001 0.000 2.447 160 I HA 0.438 4.608 4.170 0.000 0.000 0.287 160 I C -0.251 175.865 176.117 -0.001 0.000 1.023 160 I CA -0.579 60.721 61.300 0.000 0.000 1.083 160 I CB 1.833 39.833 38.000 -0.001 0.000 1.245 160 I HN 0.614 nan 8.210 nan 0.000 0.434 161 D N 5.330 125.731 120.400 0.001 0.000 2.701 161 D HA -0.217 4.423 4.640 0.000 0.000 0.235 161 D C 1.221 177.520 176.300 -0.001 0.000 1.155 161 D CA 1.488 55.489 54.000 0.001 0.000 0.649 161 D CB -0.949 39.852 40.800 0.001 0.000 1.050 161 D HN 1.170 nan 8.370 nan 0.000 0.425 162 G N -0.985 107.814 108.800 -0.002 0.000 2.284 162 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 162 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 162 G C 0.423 175.319 174.900 -0.007 0.000 0.997 162 G CA 0.366 45.464 45.100 -0.004 0.000 0.621 162 G HN 0.512 nan 8.290 nan 0.000 0.534 163 I N 2.594 123.160 120.570 -0.008 0.000 2.452 163 I HA 0.244 4.414 4.170 0.000 0.000 0.287 163 I C 0.877 176.988 176.117 -0.010 0.000 1.079 163 I CA 0.235 61.528 61.300 -0.010 0.000 1.387 163 I CB 0.365 38.357 38.000 -0.013 0.000 1.404 163 I HN -0.012 nan 8.210 nan 0.000 0.522 164 T N 7.730 122.278 114.554 -0.011 0.000 2.897 164 T HA 0.521 4.871 4.350 0.000 0.000 0.294 164 T C 0.135 174.831 174.700 -0.007 0.000 1.004 164 T CA -0.057 62.037 62.100 -0.009 0.000 1.106 164 T CB 0.839 69.700 68.868 -0.012 0.000 0.949 164 T HN 0.256 nan 8.240 nan 0.000 0.520 165 I N 3.524 124.092 120.570 -0.003 0.000 2.439 165 I HA 0.254 4.424 4.170 0.000 0.000 0.285 165 I C 0.026 176.152 176.117 0.015 0.000 1.021 165 I CA -0.686 60.615 61.300 0.001 0.000 1.091 165 I CB 1.688 39.685 38.000 -0.006 0.000 1.242 165 I HN 0.364 nan 8.210 nan 0.000 0.439 166 Q N 6.600 126.424 119.800 0.041 0.000 2.230 166 Q HA 0.448 4.788 4.340 0.000 0.000 0.253 166 Q C -2.436 173.613 176.000 0.081 0.000 0.919 166 Q CA -2.094 53.772 55.803 0.106 0.000 0.908 166 Q CB 1.165 30.006 28.738 0.172 0.000 1.245 166 Q HN 0.235 nan 8.270 nan 0.000 0.437 167 P HA -0.020 nan 4.420 nan 0.000 0.262 167 P C 0.677 177.958 177.300 -0.031 0.000 1.182 167 P CA 1.067 64.109 63.100 -0.096 0.000 0.761 167 P CB 0.299 31.826 31.700 -0.288 0.000 0.795 168 G N 1.878 110.675 108.800 -0.005 0.000 2.213 168 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 168 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 168 G C 0.012 174.945 174.900 0.055 0.000 0.992 168 G CA -0.346 44.775 45.100 0.035 0.000 0.632 168 G HN 0.490 nan 8.290 nan 0.000 0.511 169 D N 0.461 120.892 120.400 0.051 0.000 2.382 169 D HA 0.479 5.119 4.640 0.000 0.000 0.240 169 D C 0.849 177.160 176.300 0.019 0.000 1.146 169 D CA -0.244 53.777 54.000 0.034 0.000 0.897 169 D CB 1.412 42.226 40.800 0.023 0.000 1.197 169 D HN 0.298 nan 8.370 nan 0.000 0.432 173 C N 3.999 123.099 119.300 -0.334 0.000 2.547 173 C HA 0.977 5.437 4.460 0.000 0.000 0.313 173 C C -0.429 174.374 174.990 -0.311 0.000 1.191 173 C CA -0.318 58.340 59.018 -0.601 0.000 1.474 173 C CB 1.386 28.258 27.740 -1.448 0.000 2.081 173 C HN 1.113 nan 8.230 nan 0.000 0.476 174 D N 0.338 120.671 120.400 -0.111 0.000 3.057 174 D HA 0.398 5.038 4.640 0.000 0.000 0.328 174 D C 1.128 177.568 176.300 0.232 0.000 1.317 174 D CA 0.031 54.109 54.000 0.129 0.000 0.973 174 D CB 0.032 40.850 40.800 0.029 0.000 1.424 174 D HN 0.505 nan 8.370 nan 0.000 0.569 175 G N -0.722 108.159 108.800 0.135 0.000 2.485 175 G HA2 -0.204 3.756 3.960 0.000 0.000 0.221 175 G HA3 -0.204 3.756 3.960 0.000 0.000 0.221 175 G C 1.038 175.986 174.900 0.081 0.000 1.115 175 G CA 1.156 46.314 45.100 0.097 0.000 0.751 175 G HN 0.358 nan 8.290 nan 0.000 0.567 176 S N -0.191 115.544 115.700 0.058 0.000 2.593 176 S HA 0.454 4.924 4.470 0.000 0.000 0.217 176 S C 1.121 175.743 174.600 0.037 0.000 0.966 176 S CA 0.570 58.791 58.200 0.036 0.000 0.914 176 S CB 0.197 63.404 63.200 0.013 0.000 0.776 176 S HN 1.153 nan 8.310 nan 0.000 0.523 177 G N 0.006 108.841 108.800 0.060 0.000 2.306 177 G HA2 -0.055 3.905 3.960 0.000 0.000 0.262 177 G HA3 -0.055 3.905 3.960 0.000 0.000 0.262 177 G C -1.124 173.704 174.900 -0.120 0.000 1.263 177 G CA -0.559 44.558 45.100 0.027 0.000 1.088 177 G HN 0.344 nan 8.290 nan 0.000 0.489 178 C N -0.435 118.779 119.300 -0.144 0.000 2.498 178 C HA 0.797 5.257 4.460 0.000 0.000 0.316 178 C C 0.266 175.173 174.990 -0.139 0.000 1.209 178 C CA -0.545 58.332 59.018 -0.234 0.000 1.518 178 C CB 0.888 28.479 27.740 -0.248 0.000 2.147 178 C HN 0.776 nan 8.230 nan 0.000 0.483 179 V N 3.324 123.154 119.914 -0.141 0.000 2.604 179 V HA 0.535 4.655 4.120 0.000 0.000 0.305 179 V C -0.425 175.619 176.094 -0.083 0.000 1.043 179 V CA -0.452 61.794 62.300 -0.090 0.000 0.888 179 V CB 1.986 33.764 31.823 -0.074 0.000 0.995 179 V HN 0.686 nan 8.190 nan 0.000 0.429 180 V N 5.315 125.195 119.914 -0.058 0.000 2.370 180 V HA 0.431 4.551 4.120 0.000 0.000 0.279 180 V C -0.168 175.908 176.094 -0.031 0.000 1.029 180 V CA -0.546 61.728 62.300 -0.043 0.000 0.870 180 V CB 1.630 33.433 31.823 -0.032 0.000 0.984 180 V HN 0.588 nan 8.190 nan 0.000 0.451 181 V N 7.779 127.678 119.914 -0.026 0.000 2.347 181 V HA 0.347 4.467 4.120 0.000 0.000 0.280 181 V C -2.313 173.776 176.094 -0.007 0.000 1.021 181 V CA -2.137 60.153 62.300 -0.017 0.000 0.847 181 V CB 1.745 33.559 31.823 -0.017 0.000 0.990 181 V HN 0.726 nan 8.190 nan 0.000 0.444 182 P HA 0.038 nan 4.420 nan 0.000 0.264 182 P C 0.897 178.201 177.300 0.007 0.000 1.193 182 P CA 0.013 63.113 63.100 -0.000 0.000 0.763 182 P CB 0.453 32.148 31.700 -0.009 0.000 0.810 183 Q N 3.351 123.164 119.800 0.021 0.000 2.135 183 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 183 Q C 1.265 177.277 176.000 0.021 0.000 0.981 183 Q CA 1.611 57.432 55.803 0.030 0.000 0.856 183 Q CB -0.683 28.091 28.738 0.060 0.000 0.902 183 Q HN 0.519 nan 8.270 nan 0.000 0.425 184 Q N 0.322 120.129 119.800 0.011 0.000 2.291 184 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 184 Q C 1.562 177.562 176.000 -0.000 0.000 0.976 184 Q CA 0.924 56.728 55.803 0.002 0.000 0.875 184 Q CB 0.138 28.868 28.738 -0.014 0.000 0.927 184 Q HN 0.436 nan 8.270 nan 0.000 0.450 185 L N -0.945 120.277 121.223 -0.001 0.000 2.808 185 L HA 0.269 4.609 4.340 0.000 0.000 0.246 185 L C 1.793 178.663 176.870 -0.000 0.000 1.153 185 L CA -0.205 54.633 54.840 -0.003 0.000 0.956 185 L CB 0.090 42.145 42.059 -0.007 0.000 1.270 185 L HN 0.097 nan 8.230 nan 0.000 0.528 186 A N 0.853 123.675 122.820 0.003 0.000 1.908 186 A HA -0.221 4.099 4.320 0.000 0.000 0.218 186 A C 2.531 180.117 177.584 0.003 0.000 1.181 186 A CA 2.010 54.049 52.037 0.004 0.000 0.627 186 A CB -0.380 18.625 19.000 0.008 0.000 0.818 186 A HN 0.396 nan 8.150 nan 0.000 0.445 187 A N -0.419 122.403 122.820 0.005 0.000 1.877 187 A HA -0.162 4.158 4.320 0.000 0.000 0.216 187 A C 1.993 179.579 177.584 0.002 0.000 1.186 187 A CA 2.177 54.217 52.037 0.005 0.000 0.620 187 A CB -0.528 18.476 19.000 0.005 0.000 0.822 187 A HN 0.552 nan 8.150 nan 0.000 0.443 188 E N -0.106 120.095 120.200 0.001 0.000 2.077 188 E HA -0.120 4.231 4.350 0.000 0.000 0.193 188 E C 1.828 178.428 176.600 -0.001 0.000 0.989 188 E CA 1.569 57.968 56.400 -0.001 0.000 0.800 188 E CB -0.386 29.313 29.700 -0.002 0.000 0.746 188 E HN 0.251 nan 8.360 nan 0.000 0.452 189 V N -0.248 119.664 119.914 -0.002 0.000 2.295 189 V HA -0.244 3.876 4.120 0.000 0.000 0.246 189 V C 2.397 178.490 176.094 -0.002 0.000 1.049 189 V CA 1.636 63.934 62.300 -0.004 0.000 1.024 189 V CB -0.492 31.328 31.823 -0.006 0.000 0.648 189 V HN 0.191 nan 8.190 nan 0.000 0.447 190 V N -0.390 119.524 119.914 -0.000 0.000 2.343 190 V HA -0.233 3.888 4.120 0.000 0.000 0.247 190 V C 2.373 178.470 176.094 0.004 0.000 1.051 190 V CA 1.974 64.275 62.300 0.002 0.000 1.036 190 V CB -0.577 31.249 31.823 0.005 0.000 0.654 190 V HN 0.489 nan 8.190 nan 0.000 0.451 191 L N 0.221 121.446 121.223 0.003 0.000 2.012 191 L HA -0.167 4.173 4.340 0.000 0.000 0.210 191 L C 2.574 179.445 176.870 0.002 0.000 1.073 191 L CA 1.980 56.822 54.840 0.003 0.000 0.748 191 L CB -0.698 41.362 42.059 0.002 0.000 0.891 191 L HN 0.182 nan 8.230 nan 0.000 0.431 192 R N -0.871 119.630 120.500 0.000 0.000 2.081 192 R HA -0.104 4.236 4.340 0.000 0.000 0.235 192 R C 2.242 178.542 176.300 0.000 0.000 1.131 192 R CA 1.287 57.387 56.100 -0.000 0.000 0.960 192 R CB -0.617 29.682 30.300 -0.002 0.000 0.856 192 R HN 0.527 nan 8.270 nan 0.000 0.436 193 A N 0.894 123.714 122.820 0.001 0.000 1.933 193 A HA -0.165 4.155 4.320 0.000 0.000 0.218 193 A C 2.092 179.679 177.584 0.006 0.000 1.175 193 A CA 1.115 53.152 52.037 0.001 0.000 0.628 193 A CB -0.414 18.586 19.000 -0.000 0.000 0.814 193 A HN 0.182 nan 8.150 nan 0.000 0.444 194 R N -0.630 119.874 120.500 0.008 0.000 2.092 194 R HA -0.093 4.247 4.340 0.000 0.000 0.231 194 R C 2.398 178.703 176.300 0.008 0.000 1.119 194 R CA 1.191 57.297 56.100 0.011 0.000 0.970 194 R CB -0.343 29.963 30.300 0.010 0.000 0.864 194 R HN 0.507 nan 8.270 nan 0.000 0.440 195 A N 0.263 123.086 122.820 0.005 0.000 1.858 195 A HA -0.127 4.193 4.320 0.000 0.000 0.216 195 A C 2.263 179.849 177.584 0.004 0.000 1.190 195 A CA 1.572 53.611 52.037 0.003 0.000 0.617 195 A CB -0.695 18.306 19.000 0.001 0.000 0.827 195 A HN 0.174 nan 8.150 nan 0.000 0.443 196 V N 0.306 120.222 119.914 0.003 0.000 2.282 196 V HA -0.302 3.818 4.120 0.000 0.000 0.249 196 V C 2.516 178.614 176.094 0.006 0.000 1.057 196 V CA 2.384 64.686 62.300 0.003 0.000 1.032 196 V CB -0.852 30.971 31.823 0.001 0.000 0.645 196 V HN 0.600 nan 8.190 nan 0.000 0.447 197 E N -0.431 119.774 120.200 0.009 0.000 2.072 197 E HA -0.257 4.093 4.350 0.000 0.000 0.191 197 E C 2.355 178.963 176.600 0.013 0.000 0.985 197 E CA 1.382 57.790 56.400 0.013 0.000 0.801 197 E CB -0.144 29.569 29.700 0.021 0.000 0.750 197 E HN 0.682 nan 8.360 nan 0.000 0.452 198 Q N -0.056 119.750 119.800 0.010 0.000 2.084 198 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 198 Q C 2.248 178.251 176.000 0.006 0.000 0.978 198 Q CA 1.846 57.654 55.803 0.008 0.000 0.844 198 Q CB -0.103 28.638 28.738 0.004 0.000 0.898 198 Q HN 0.194 nan 8.270 nan 0.000 0.426 199 T N 0.992 115.549 114.554 0.005 0.000 2.684 199 T HA -0.176 4.174 4.350 0.000 0.000 0.267 199 T C 1.488 176.190 174.700 0.005 0.000 1.036 199 T CA 1.479 63.582 62.100 0.004 0.000 1.148 199 T CB -0.192 68.678 68.868 0.003 0.000 0.863 199 T HN 0.344 nan 8.240 nan 0.000 0.436 200 E N 0.523 120.727 120.200 0.006 0.000 2.110 200 E HA -0.150 4.200 4.350 0.000 0.000 0.193 200 E C 2.418 179.022 176.600 0.008 0.000 0.988 200 E CA 0.835 57.239 56.400 0.006 0.000 0.804 200 E CB -0.123 29.581 29.700 0.007 0.000 0.745 200 E HN 0.194 nan 8.360 nan 0.000 0.458 201 R N 1.770 122.276 120.500 0.010 0.000 2.091 201 R HA -0.136 4.204 4.340 0.000 0.000 0.238 201 R C 2.014 178.319 176.300 0.008 0.000 1.136 201 R CA 1.622 57.729 56.100 0.011 0.000 0.959 201 R CB -0.198 30.110 30.300 0.013 0.000 0.856 201 R HN 0.050 nan 8.270 nan 0.000 0.437 202 R N -0.073 120.431 120.500 0.006 0.000 2.075 202 R HA -0.044 4.296 4.340 0.000 0.000 0.232 202 R C 2.441 178.743 176.300 0.004 0.000 1.126 202 R CA 1.764 57.867 56.100 0.004 0.000 0.963 202 R CB -0.532 29.769 30.300 0.003 0.000 0.858 202 R HN 0.308 nan 8.270 nan 0.000 0.435 203 I N 0.857 121.430 120.570 0.004 0.000 2.179 203 I HA -0.277 3.893 4.170 0.000 0.000 0.242 203 I C 2.361 178.480 176.117 0.004 0.000 1.088 203 I CA 1.393 62.695 61.300 0.004 0.000 1.357 203 I CB -0.248 37.754 38.000 0.003 0.000 1.051 203 I HN 0.074 nan 8.210 nan 0.000 0.409 204 I N 0.452 121.025 120.570 0.005 0.000 2.226 204 I HA -0.276 3.894 4.170 0.000 0.000 0.245 204 I C 2.497 178.617 176.117 0.005 0.000 1.100 204 I CA 1.444 62.747 61.300 0.006 0.000 1.374 204 I CB -0.414 37.590 38.000 0.007 0.000 1.057 204 I HN 0.238 nan 8.210 nan 0.000 0.413 205 E N 0.866 121.070 120.200 0.006 0.000 2.070 205 E HA -0.288 4.062 4.350 0.000 0.000 0.197 205 E C 2.329 178.931 176.600 0.004 0.000 1.004 205 E CA 1.575 57.977 56.400 0.005 0.000 0.805 205 E CB -0.228 29.475 29.700 0.005 0.000 0.744 205 E HN 0.550 nan 8.360 nan 0.000 0.451 206 A N 0.954 123.776 122.820 0.003 0.000 1.930 206 A HA -0.156 4.164 4.320 0.000 0.000 0.217 206 A C 2.152 179.737 177.584 0.003 0.000 1.175 206 A CA 1.001 53.040 52.037 0.003 0.000 0.627 206 A CB -0.524 18.477 19.000 0.002 0.000 0.815 206 A HN 0.153 nan 8.150 nan 0.000 0.443 207 I N 0.610 121.182 120.570 0.003 0.000 2.286 207 I HA -0.256 3.914 4.170 0.000 0.000 0.248 207 I C 2.873 178.992 176.117 0.003 0.000 1.115 207 I CA 1.608 62.910 61.300 0.003 0.000 1.392 207 I CB -0.177 37.825 38.000 0.003 0.000 1.065 207 I HN 0.528 nan 8.210 nan 0.000 0.418 208 S N 0.173 115.875 115.700 0.004 0.000 2.423 208 S HA -0.136 4.334 4.470 0.000 0.000 0.231 208 S C 1.927 176.529 174.600 0.003 0.000 1.014 208 S CA 1.152 59.355 58.200 0.004 0.000 0.965 208 S CB -0.561 62.641 63.200 0.005 0.000 0.785 208 S HN 0.516 nan 8.310 nan 0.000 0.495 209 S N -0.122 115.580 115.700 0.003 0.000 2.593 209 S HA 0.494 4.964 4.470 0.000 0.000 0.217 209 S C 1.465 176.066 174.600 0.002 0.000 0.966 209 S CA 0.302 58.503 58.200 0.003 0.000 0.914 209 S CB -0.321 62.881 63.200 0.002 0.000 0.776 209 S HN 1.498 nan 8.310 nan 0.000 0.523 210 G N 0.992 109.794 108.800 0.002 0.000 2.163 210 G HA2 -0.243 3.717 3.960 0.000 0.000 0.213 210 G HA3 -0.243 3.717 3.960 0.000 0.000 0.213 210 G C 0.091 174.992 174.900 0.002 0.000 0.991 210 G CA 0.040 45.141 45.100 0.002 0.000 0.653 210 G HN 0.936 nan 8.290 nan 0.000 0.518 211 S N 1.047 116.748 115.700 0.002 0.000 2.568 211 S HA 0.510 4.980 4.470 0.000 0.000 0.282 211 S C 1.333 175.934 174.600 0.002 0.000 1.338 211 S CA 1.080 59.281 58.200 0.002 0.000 1.045 211 S CB 0.379 63.580 63.200 0.002 0.000 0.873 211 S HN 1.620 nan 8.310 nan 0.000 0.516 212 T N 3.392 117.947 114.554 0.001 0.000 2.802 212 T HA 0.141 4.491 4.350 0.000 0.000 0.305 212 T C 1.312 176.013 174.700 0.001 0.000 1.053 212 T CA -0.511 61.590 62.100 0.001 0.000 1.058 212 T CB 0.390 69.259 68.868 0.001 0.000 0.988 212 T HN 0.583 nan 8.240 nan 0.000 0.539 213 L N 0.481 121.705 121.223 0.001 0.000 2.083 213 L HA 0.027 4.367 4.340 0.000 0.000 0.209 213 L C 2.617 179.487 176.870 0.001 0.000 1.083 213 L CA 1.837 56.678 54.840 0.001 0.000 0.752 213 L CB -1.274 40.786 42.059 0.001 0.000 0.899 213 L HN 0.967 nan 8.230 nan 0.000 0.433 214 E N -1.002 119.199 120.200 0.001 0.000 2.051 214 E HA -0.276 4.074 4.350 0.000 0.000 0.192 214 E C 2.098 178.698 176.600 0.001 0.000 0.991 214 E CA 1.476 57.877 56.400 0.001 0.000 0.799 214 E CB -0.050 29.651 29.700 0.001 0.000 0.748 214 E HN 0.659 nan 8.360 nan 0.000 0.449 215 Q N -0.239 119.561 119.800 0.001 0.000 2.096 215 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 215 Q C 2.158 178.159 176.000 0.001 0.000 0.982 215 Q CA 1.522 57.326 55.803 0.001 0.000 0.850 215 Q CB -0.176 28.562 28.738 0.001 0.000 0.901 215 Q HN 0.298 nan 8.270 nan 0.000 0.422 216 A N 0.948 123.768 122.820 0.001 0.000 1.930 216 A HA -0.107 4.213 4.320 0.000 0.000 0.217 216 A C 1.250 178.835 177.584 0.001 0.000 1.175 216 A CA 0.693 52.731 52.037 0.001 0.000 0.627 216 A CB -0.177 18.824 19.000 0.002 0.000 0.815 216 A HN 0.135 nan 8.150 nan 0.000 0.443 217 R N 0.000 120.501 120.500 0.001 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.100 56.100 0.001 0.000 0.921 217 R CB 0.000 30.300 30.300 0.001 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535