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 3aaw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MALVVQKYGG SSLESAERIR NVAERIVATK KAGNDVVVVC SAMGDTTDEL DATA SEQUENCE LELAAAVNPV PPAREMDMLL TAGERISNAL VAMAIESLGA EAQSFTGSQX DATA SEQUENCE XXXXXXXXXX XXXXDVTPGR VREALDEGKI CIVAGFQGVN KXXRDVTTLG DATA SEQUENCE RGGSDTTAVA LAAALNADVC EIYSDVDGVY TADPRIVPNA QKLEKLSFEE DATA SEQUENCE MLELAAVGSK ILVLRSVEYA RAFNVPLRVR SSYSNDPGTL IAGSMEDIPV DATA SEQUENCE EEAVLTGVAT DKSEAKVTVL GISDKPGEAA KVFRALADAE INIDMVLQNV DATA SEQUENCE SSVEDGTTDI TFTCPRSDGR RAMEILKKLQ VQGNWTNVLY DDQVGKVSLV DATA SEQUENCE GAGMKSHPGV TAEFMEALRD VNVNIELIST SEIRISVLIR EDDLDAAARA DATA SEQUENCE LHEQFQLGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 2.030 124.853 122.820 0.005 0.000 1.799 2 A HA -0.026 4.295 4.320 0.000 0.000 0.229 2 A C -0.963 176.625 177.584 0.007 0.000 1.331 2 A CA 0.491 52.532 52.037 0.007 0.000 0.677 2 A CB -1.964 17.041 19.000 0.010 0.000 1.174 2 A HN 0.966 nan 8.150 nan 0.000 0.240 3 L N 4.026 125.251 121.223 0.004 0.000 2.265 3 L HA 0.741 5.081 4.340 0.000 0.000 0.289 3 L C -0.269 176.602 176.870 0.001 0.000 1.033 3 L CA -0.313 54.526 54.840 -0.002 0.000 0.814 3 L CB 1.743 43.795 42.059 -0.012 0.000 1.203 3 L HN 0.703 nan 8.230 nan 0.000 0.423 4 V N 6.042 125.960 119.914 0.007 0.000 2.409 4 V HA 0.496 4.616 4.120 0.000 0.000 0.291 4 V C -0.271 175.830 176.094 0.012 0.000 1.020 4 V CA -0.718 61.591 62.300 0.014 0.000 0.848 4 V CB 1.806 33.650 31.823 0.035 0.000 0.990 4 V HN 0.620 nan 8.190 nan 0.000 0.430 5 V N 4.165 124.077 119.914 -0.003 0.000 2.472 5 V HA 0.673 4.793 4.120 0.000 0.000 0.290 5 V C -0.504 175.591 176.094 0.002 0.000 1.037 5 V CA -0.169 62.126 62.300 -0.008 0.000 0.908 5 V CB 1.632 33.429 31.823 -0.043 0.000 0.985 5 V HN 0.955 nan 8.190 nan 0.000 0.454 6 Q N 4.404 124.218 119.800 0.023 0.000 2.325 6 Q HA 0.477 4.817 4.340 0.000 0.000 0.270 6 Q C -1.071 174.888 176.000 -0.068 0.000 1.020 6 Q CA -0.669 55.130 55.803 -0.007 0.000 0.785 6 Q CB 2.538 31.320 28.738 0.073 0.000 1.259 6 Q HN 0.762 nan 8.270 nan 0.000 0.452 7 K N 2.952 123.267 120.400 -0.142 0.000 2.206 7 K HA 0.343 4.663 4.320 0.000 0.000 0.264 7 K C -1.666 174.820 176.600 -0.191 0.000 0.967 7 K CA -0.485 55.751 56.287 -0.085 0.000 0.844 7 K CB 0.833 33.309 32.500 -0.039 0.000 1.099 7 K HN 0.566 nan 8.250 nan 0.000 0.441 8 Y N 0.942 121.314 120.300 0.119 0.000 2.328 8 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 8 Y C 0.966 176.913 175.900 0.079 0.000 0.960 8 Y CA -0.506 57.660 58.100 0.110 0.000 1.134 8 Y CB 1.928 40.402 38.460 0.023 0.000 1.166 8 Y HN 0.734 nan 8.280 nan 0.000 0.464 9 G N 0.801 109.729 108.800 0.213 0.000 2.621 9 G HA2 0.346 4.306 3.960 0.000 0.000 0.271 9 G HA3 0.346 4.306 3.960 0.000 0.000 0.271 9 G C 1.068 176.054 174.900 0.143 0.000 1.236 9 G CA -0.219 44.970 45.100 0.149 0.000 0.958 9 G HN 0.853 nan 8.290 nan 0.000 0.512 10 G N -0.291 108.575 108.800 0.109 0.000 2.440 10 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 10 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 10 G C 2.173 177.138 174.900 0.109 0.000 1.154 10 G CA 1.985 47.140 45.100 0.092 0.000 0.767 10 G HN 0.964 nan 8.290 nan 0.000 0.552 11 S N 0.638 116.419 115.700 0.135 0.000 2.382 11 S HA -0.103 4.367 4.470 0.000 0.000 0.228 11 S C 2.385 177.136 174.600 0.252 0.000 1.027 11 S CA 1.749 60.059 58.200 0.184 0.000 0.991 11 S CB -0.449 62.866 63.200 0.191 0.000 0.823 11 S HN 0.230 nan 8.310 nan 0.000 0.469 12 S N 1.627 117.450 115.700 0.204 0.000 2.423 12 S HA 0.225 4.695 4.470 0.000 0.000 0.231 12 S C 1.128 175.727 174.600 -0.001 0.000 1.014 12 S CA 0.813 59.069 58.200 0.093 0.000 0.965 12 S CB -0.330 62.983 63.200 0.190 0.000 0.785 12 S HN 0.505 nan 8.310 nan 0.000 0.495 13 L N 1.534 122.782 121.223 0.043 0.000 3.141 13 L HA 0.262 4.602 4.340 0.000 0.000 0.267 13 L C 1.483 178.366 176.870 0.022 0.000 1.281 13 L CA -0.095 54.744 54.840 -0.002 0.000 1.037 13 L CB -0.046 42.014 42.059 0.002 0.000 1.407 13 L HN 0.325 nan 8.230 nan 0.000 0.566 14 E N -0.004 120.228 120.200 0.052 0.000 2.418 14 E HA -0.022 4.328 4.350 0.000 0.000 0.197 14 E C 0.681 177.303 176.600 0.037 0.000 1.026 14 E CA 0.483 56.917 56.400 0.057 0.000 0.862 14 E CB 0.276 30.029 29.700 0.087 0.000 0.799 14 E HN 0.393 nan 8.360 nan 0.000 0.518 15 S N -1.626 114.087 115.700 0.022 0.000 2.625 15 S HA 0.641 5.111 4.470 0.000 0.000 0.271 15 S C 0.720 175.314 174.600 -0.011 0.000 1.161 15 S CA -0.504 57.703 58.200 0.011 0.000 0.820 15 S CB 1.248 64.461 63.200 0.023 0.000 1.137 15 S HN 0.049 nan 8.310 nan 0.000 0.470 16 A N 0.760 123.572 122.820 -0.013 0.000 1.902 16 A HA -0.064 4.256 4.320 0.000 0.000 0.217 16 A C 1.968 179.531 177.584 -0.035 0.000 1.181 16 A CA 1.987 54.009 52.037 -0.025 0.000 0.623 16 A CB -1.315 17.674 19.000 -0.019 0.000 0.818 16 A HN 0.974 nan 8.150 nan 0.000 0.443 17 E N -0.713 119.473 120.200 -0.023 0.000 2.058 17 E HA -0.246 4.104 4.350 0.000 0.000 0.194 17 E C 2.205 178.773 176.600 -0.053 0.000 0.997 17 E CA 1.171 57.554 56.400 -0.027 0.000 0.801 17 E CB -0.031 29.666 29.700 -0.006 0.000 0.746 17 E HN 0.338 nan 8.360 nan 0.000 0.450 18 R N 0.248 120.717 120.500 -0.053 0.000 2.092 18 R HA -0.058 4.282 4.340 0.000 0.000 0.231 18 R C 2.371 178.577 176.300 -0.156 0.000 1.119 18 R CA 0.797 56.832 56.100 -0.109 0.000 0.970 18 R CB -0.745 29.507 30.300 -0.080 0.000 0.864 18 R HN 0.383 nan 8.270 nan 0.000 0.440 19 I N 0.509 121.006 120.570 -0.121 0.000 2.286 19 I HA -0.245 3.925 4.170 0.000 0.000 0.248 19 I C 2.475 178.497 176.117 -0.158 0.000 1.115 19 I CA 1.249 62.460 61.300 -0.148 0.000 1.392 19 I CB -0.190 37.750 38.000 -0.101 0.000 1.065 19 I HN 0.103 nan 8.210 nan 0.000 0.418 20 R N 0.353 120.782 120.500 -0.117 0.000 2.075 20 R HA -0.171 4.169 4.340 0.000 0.000 0.232 20 R C 2.092 178.316 176.300 -0.127 0.000 1.126 20 R CA 1.790 57.827 56.100 -0.106 0.000 0.963 20 R CB -0.571 29.686 30.300 -0.073 0.000 0.858 20 R HN 0.383 nan 8.270 nan 0.000 0.435 21 N N 0.286 118.904 118.700 -0.136 0.000 2.043 21 N HA -0.164 4.576 4.740 0.000 0.000 0.193 21 N C 1.722 177.104 175.510 -0.213 0.000 1.037 21 N CA 1.359 54.318 53.050 -0.151 0.000 0.851 21 N CB 0.009 38.404 38.487 -0.153 0.000 1.027 21 N HN -0.079 nan 8.380 nan 0.000 0.422 22 V N 0.824 120.558 119.914 -0.300 0.000 2.324 22 V HA -0.278 3.842 4.120 0.000 0.000 0.250 22 V C 2.338 178.194 176.094 -0.397 0.000 1.060 22 V CA 1.992 64.010 62.300 -0.470 0.000 1.042 22 V CB -1.127 30.286 31.823 -0.683 0.000 0.650 22 V HN 0.518 nan 8.190 nan 0.000 0.450 23 A N -0.573 122.077 122.820 -0.283 0.000 1.883 23 A HA -0.283 4.037 4.320 0.000 0.000 0.217 23 A C 2.346 179.844 177.584 -0.144 0.000 1.186 23 A CA 2.011 53.931 52.037 -0.197 0.000 0.624 23 A CB -0.550 18.366 19.000 -0.141 0.000 0.822 23 A HN 0.535 nan 8.150 nan 0.000 0.444 24 E N 0.088 120.211 120.200 -0.128 0.000 2.110 24 E HA -0.221 4.129 4.350 0.000 0.000 0.193 24 E C 2.223 178.772 176.600 -0.086 0.000 0.988 24 E CA 1.283 57.630 56.400 -0.089 0.000 0.804 24 E CB -0.289 29.366 29.700 -0.076 0.000 0.745 24 E HN 0.647 nan 8.360 nan 0.000 0.458 25 R N 0.239 120.666 120.500 -0.122 0.000 2.081 25 R HA -0.076 4.264 4.340 0.000 0.000 0.235 25 R C 2.617 178.878 176.300 -0.064 0.000 1.131 25 R CA 1.262 57.302 56.100 -0.100 0.000 0.960 25 R CB -0.246 29.959 30.300 -0.158 0.000 0.856 25 R HN 0.188 nan 8.270 nan 0.000 0.436 26 I N 0.263 120.778 120.570 -0.092 0.000 2.179 26 I HA -0.259 3.911 4.170 0.000 0.000 0.242 26 I C 2.218 178.326 176.117 -0.014 0.000 1.088 26 I CA 1.049 62.332 61.300 -0.028 0.000 1.357 26 I CB -0.128 37.838 38.000 -0.058 0.000 1.051 26 I HN 0.046 nan 8.210 nan 0.000 0.409 27 V N 0.942 120.835 119.914 -0.035 0.000 2.427 27 V HA -0.255 3.865 4.120 0.000 0.000 0.248 27 V C 2.685 178.772 176.094 -0.011 0.000 1.051 27 V CA 1.823 64.111 62.300 -0.022 0.000 1.048 27 V CB -0.918 30.887 31.823 -0.031 0.000 0.666 27 V HN 0.484 nan 8.190 nan 0.000 0.456 28 A N 0.033 122.845 122.820 -0.013 0.000 1.933 28 A HA -0.227 4.093 4.320 0.000 0.000 0.218 28 A C 2.396 179.987 177.584 0.011 0.000 1.175 28 A CA 2.493 54.529 52.037 -0.002 0.000 0.628 28 A CB -0.927 18.070 19.000 -0.004 0.000 0.814 28 A HN 0.517 nan 8.150 nan 0.000 0.444 29 T N -0.216 114.350 114.554 0.020 0.000 2.788 29 T HA -0.134 4.216 4.350 0.000 0.000 0.268 29 T C 1.989 176.705 174.700 0.027 0.000 1.044 29 T CA 1.736 63.857 62.100 0.035 0.000 1.139 29 T CB -0.167 68.737 68.868 0.059 0.000 0.867 29 T HN 0.536 nan 8.240 nan 0.000 0.454 30 K N 1.719 122.131 120.400 0.020 0.000 1.991 30 K HA -0.041 4.279 4.320 0.000 0.000 0.212 30 K C 2.141 178.747 176.600 0.011 0.000 1.049 30 K CA 1.554 57.849 56.287 0.014 0.000 0.932 30 K CB -0.256 32.250 32.500 0.009 0.000 0.717 30 K HN 0.175 nan 8.250 nan 0.000 0.441 31 K N -0.253 120.151 120.400 0.007 0.000 2.152 31 K HA -0.096 4.224 4.320 0.000 0.000 0.206 31 K C 1.783 178.388 176.600 0.008 0.000 1.048 31 K CA 1.194 57.484 56.287 0.005 0.000 0.933 31 K CB -0.215 32.286 32.500 0.002 0.000 0.721 31 K HN 0.292 nan 8.250 nan 0.000 0.447 32 A N 0.452 123.279 122.820 0.012 0.000 2.239 32 A HA 0.119 4.439 4.320 0.000 0.000 0.209 32 A C 1.132 178.723 177.584 0.013 0.000 1.171 32 A CA 0.916 52.961 52.037 0.013 0.000 0.768 32 A CB -0.340 18.671 19.000 0.019 0.000 0.790 32 A HN 0.422 nan 8.150 nan 0.000 0.478 33 G N -0.697 108.110 108.800 0.012 0.000 2.215 33 G HA2 -0.162 3.798 3.960 0.000 0.000 0.198 33 G HA3 -0.162 3.798 3.960 0.000 0.000 0.198 33 G C -0.532 174.374 174.900 0.011 0.000 1.047 33 G CA -0.098 45.008 45.100 0.010 0.000 0.747 33 G HN 0.464 nan 8.290 nan 0.000 0.495 34 N N 0.550 119.259 118.700 0.014 0.000 2.319 34 N HA 0.438 5.178 4.740 0.000 0.000 0.305 34 N C -1.189 174.329 175.510 0.013 0.000 1.103 34 N CA -0.709 52.350 53.050 0.015 0.000 0.815 34 N CB 1.556 40.056 38.487 0.021 0.000 1.288 34 N HN 0.096 nan 8.380 nan 0.000 0.493 35 D N 0.754 121.159 120.400 0.009 0.000 2.302 35 D HA 0.280 4.921 4.640 0.000 0.000 0.248 35 D C -0.259 176.047 176.300 0.011 0.000 1.094 35 D CA 0.069 54.073 54.000 0.007 0.000 0.897 35 D CB 1.645 42.444 40.800 -0.001 0.000 1.200 35 D HN 0.039 nan 8.370 nan 0.000 0.429 36 V N 2.292 122.215 119.914 0.016 0.000 2.525 36 V HA 0.281 4.401 4.120 0.000 0.000 0.299 36 V C -0.000 176.109 176.094 0.025 0.000 1.034 36 V CA -0.836 61.480 62.300 0.027 0.000 0.863 36 V CB 2.063 33.910 31.823 0.041 0.000 0.999 36 V HN 0.241 nan 8.190 nan 0.000 0.423 37 V N 5.504 125.428 119.914 0.015 0.000 2.459 37 V HA 0.594 4.714 4.120 0.000 0.000 0.295 37 V C -0.253 175.865 176.094 0.039 0.000 1.029 37 V CA -0.557 61.747 62.300 0.007 0.000 0.874 37 V CB 2.086 33.877 31.823 -0.053 0.000 0.985 37 V HN 0.617 nan 8.190 nan 0.000 0.438 38 V N 5.180 125.133 119.914 0.065 0.000 2.555 38 V HA 0.604 4.724 4.120 0.000 0.000 0.302 38 V C -0.451 175.701 176.094 0.096 0.000 1.038 38 V CA -0.593 61.776 62.300 0.115 0.000 0.887 38 V CB 2.120 34.030 31.823 0.144 0.000 0.991 38 V HN 0.599 nan 8.190 nan 0.000 0.434 39 V N 3.000 122.980 119.914 0.110 0.000 2.531 39 V HA 0.465 4.585 4.120 0.000 0.000 0.301 39 V C -0.461 175.712 176.094 0.132 0.000 1.034 39 V CA -0.443 61.910 62.300 0.088 0.000 0.865 39 V CB 1.840 33.689 31.823 0.043 0.000 0.995 39 V HN 0.988 nan 8.190 nan 0.000 0.424 40 C N 3.090 122.458 119.300 0.112 0.000 2.379 40 C HA 0.646 5.106 4.460 0.000 0.000 0.323 40 C C 0.932 175.974 174.990 0.088 0.000 1.262 40 C CA -0.521 58.569 59.018 0.120 0.000 1.581 40 C CB 1.211 29.002 27.740 0.086 0.000 2.221 40 C HN 0.903 nan 8.230 nan 0.000 0.497 41 S N 1.551 117.308 115.700 0.095 0.000 2.614 41 S HA 0.546 5.016 4.470 0.000 0.000 0.265 41 S C 0.537 175.174 174.600 0.062 0.000 1.303 41 S CA -0.428 57.816 58.200 0.073 0.000 1.000 41 S CB 0.666 63.913 63.200 0.078 0.000 0.935 41 S HN 1.009 nan 8.310 nan 0.000 0.551 42 A N 2.052 124.901 122.820 0.050 0.000 2.507 42 A HA 0.254 4.574 4.320 0.000 0.000 0.235 42 A C 0.405 178.015 177.584 0.043 0.000 1.070 42 A CA 0.002 52.063 52.037 0.040 0.000 0.768 42 A CB -0.297 18.724 19.000 0.035 0.000 1.011 42 A HN 0.799 nan 8.150 nan 0.000 0.502 43 M N 2.005 121.626 119.600 0.034 0.000 2.248 43 M HA 0.296 4.776 4.480 0.000 0.000 0.345 43 M C 1.553 177.877 176.300 0.040 0.000 1.243 43 M CA 1.425 56.746 55.300 0.035 0.000 1.090 43 M CB -0.235 32.379 32.600 0.023 0.000 1.683 43 M HN 1.297 nan 8.290 nan 0.000 0.450 44 G N 3.007 111.837 108.800 0.051 0.000 2.660 44 G HA2 -0.295 3.665 3.960 0.000 0.000 0.321 44 G HA3 -0.295 3.665 3.960 0.000 0.000 0.321 44 G C 0.141 175.069 174.900 0.046 0.000 1.246 44 G CA 0.561 45.692 45.100 0.052 0.000 1.000 44 G HN 0.795 nan 8.290 nan 0.000 0.550 45 D N 0.895 121.317 120.400 0.037 0.000 2.491 45 D HA 0.279 4.919 4.640 0.000 0.000 0.228 45 D C 2.014 178.332 176.300 0.029 0.000 1.183 45 D CA 0.803 54.823 54.000 0.033 0.000 0.827 45 D CB -0.020 40.797 40.800 0.029 0.000 0.989 45 D HN 0.350 nan 8.370 nan 0.000 0.494 46 T N 0.245 114.817 114.554 0.030 0.000 2.635 46 T HA -0.164 4.186 4.350 0.000 0.000 0.267 46 T C 2.066 176.781 174.700 0.026 0.000 1.040 46 T CA 1.569 63.684 62.100 0.026 0.000 1.156 46 T CB -0.196 68.687 68.868 0.025 0.000 0.863 46 T HN 0.186 nan 8.240 nan 0.000 0.430 47 T N 1.897 116.469 114.554 0.029 0.000 2.699 47 T HA -0.148 4.202 4.350 0.000 0.000 0.268 47 T C 1.704 176.420 174.700 0.026 0.000 1.036 47 T CA 1.468 63.585 62.100 0.028 0.000 1.147 47 T CB -0.497 68.390 68.868 0.032 0.000 0.862 47 T HN 0.349 nan 8.240 nan 0.000 0.446 48 D N 0.798 121.214 120.400 0.026 0.000 2.144 48 D HA -0.045 4.595 4.640 0.000 0.000 0.200 48 D C 2.248 178.561 176.300 0.021 0.000 0.978 48 D CA 0.928 54.942 54.000 0.024 0.000 0.833 48 D CB -0.193 40.622 40.800 0.025 0.000 0.961 48 D HN 0.548 nan 8.370 nan 0.000 0.470 49 E N -0.124 120.089 120.200 0.021 0.000 2.072 49 E HA -0.111 4.239 4.350 0.000 0.000 0.191 49 E C 1.954 178.564 176.600 0.017 0.000 0.985 49 E CA 0.329 56.740 56.400 0.018 0.000 0.801 49 E CB 0.068 29.778 29.700 0.017 0.000 0.750 49 E HN 0.090 nan 8.360 nan 0.000 0.452 50 L N 0.650 121.884 121.223 0.018 0.000 2.046 50 L HA -0.159 4.181 4.340 0.000 0.000 0.208 50 L C 2.224 179.105 176.870 0.017 0.000 1.077 50 L CA 1.478 56.329 54.840 0.017 0.000 0.747 50 L CB -0.691 41.379 42.059 0.018 0.000 0.896 50 L HN 0.169 nan 8.230 nan 0.000 0.432 51 L N -0.969 120.265 121.223 0.019 0.000 2.131 51 L HA -0.235 4.105 4.340 0.000 0.000 0.210 51 L C 2.521 179.402 176.870 0.017 0.000 1.092 51 L CA 1.197 56.048 54.840 0.019 0.000 0.759 51 L CB -0.345 41.726 42.059 0.021 0.000 0.903 51 L HN 0.392 nan 8.230 nan 0.000 0.435 52 E N 0.343 120.553 120.200 0.017 0.000 2.072 52 E HA -0.181 4.169 4.350 0.000 0.000 0.190 52 E C 2.389 178.998 176.600 0.014 0.000 0.982 52 E CA 0.682 57.091 56.400 0.016 0.000 0.803 52 E CB 0.052 29.761 29.700 0.016 0.000 0.755 52 E HN 0.422 nan 8.360 nan 0.000 0.453 53 L N 0.435 121.666 121.223 0.014 0.000 2.042 53 L HA -0.197 4.143 4.340 0.000 0.000 0.210 53 L C 2.609 179.487 176.870 0.012 0.000 1.076 53 L CA 1.146 55.993 54.840 0.012 0.000 0.749 53 L CB -0.434 41.632 42.059 0.012 0.000 0.893 53 L HN 0.223 nan 8.230 nan 0.000 0.432 54 A N -0.087 122.741 122.820 0.013 0.000 1.877 54 A HA -0.183 4.137 4.320 0.000 0.000 0.216 54 A C 2.515 180.106 177.584 0.012 0.000 1.186 54 A CA 1.764 53.809 52.037 0.013 0.000 0.620 54 A CB -0.790 18.218 19.000 0.014 0.000 0.822 54 A HN 0.403 nan 8.150 nan 0.000 0.443 55 A N -0.302 122.526 122.820 0.013 0.000 1.933 55 A HA 0.172 4.492 4.320 0.000 0.000 0.218 55 A C 2.436 180.027 177.584 0.012 0.000 1.175 55 A CA 2.034 54.079 52.037 0.013 0.000 0.628 55 A CB -0.878 18.131 19.000 0.015 0.000 0.814 55 A HN 1.073 nan 8.150 nan 0.000 0.444 56 A N -0.264 122.563 122.820 0.011 0.000 2.014 56 A HA 0.103 4.423 4.320 0.000 0.000 0.218 56 A C 2.152 179.741 177.584 0.009 0.000 1.163 56 A CA 1.757 53.800 52.037 0.010 0.000 0.652 56 A CB -0.789 18.217 19.000 0.010 0.000 0.808 56 A HN 1.127 nan 8.150 nan 0.000 0.449 57 V N -3.336 116.584 119.914 0.009 0.000 3.174 57 V HA 0.216 4.336 4.120 0.000 0.000 0.254 57 V C 0.354 176.453 176.094 0.008 0.000 1.120 57 V CA 0.929 63.234 62.300 0.008 0.000 1.114 57 V CB -0.388 31.440 31.823 0.008 0.000 0.756 57 V HN 0.479 nan 8.190 nan 0.000 0.467 58 N N 0.251 118.957 118.700 0.009 0.000 2.542 58 N HA 0.381 5.122 4.740 0.000 0.000 0.288 58 N C -2.679 172.837 175.510 0.010 0.000 1.115 58 N CA -1.310 51.746 53.050 0.009 0.000 0.924 58 N CB 2.249 40.741 38.487 0.009 0.000 1.526 58 N HN -0.110 nan 8.380 nan 0.000 0.515 59 P HA -0.046 nan 4.420 nan 0.000 0.219 59 P C -0.007 177.300 177.300 0.011 0.000 1.146 59 P CA 0.996 64.102 63.100 0.010 0.000 0.808 59 P CB 0.439 32.145 31.700 0.010 0.000 0.779 60 V N 0.329 120.249 119.914 0.010 0.000 2.260 60 V HA 0.261 4.381 4.120 0.000 0.000 0.263 60 V C -2.504 173.596 176.094 0.010 0.000 1.036 60 V CA -1.975 60.331 62.300 0.011 0.000 0.874 60 V CB 0.761 32.590 31.823 0.010 0.000 1.116 60 V HN -0.056 nan 8.190 nan 0.000 0.454 61 P HA 0.244 nan 4.420 nan 0.000 0.267 61 P C -2.409 174.897 177.300 0.010 0.000 1.209 61 P CA -0.833 62.273 63.100 0.011 0.000 0.763 61 P CB -0.115 31.592 31.700 0.012 0.000 0.816 62 P HA -0.002 nan 4.420 nan 0.000 0.266 62 P C 0.723 178.029 177.300 0.010 0.000 1.195 62 P CA 0.097 63.203 63.100 0.009 0.000 0.768 62 P CB 0.514 32.219 31.700 0.008 0.000 0.838 63 A N 3.558 126.384 122.820 0.009 0.000 1.933 63 A HA -0.224 4.096 4.320 0.000 0.000 0.218 63 A C 2.256 179.846 177.584 0.010 0.000 1.175 63 A CA 1.625 53.668 52.037 0.010 0.000 0.628 63 A CB -0.815 18.190 19.000 0.008 0.000 0.814 63 A HN 0.569 nan 8.150 nan 0.000 0.444 64 R N -0.444 120.061 120.500 0.009 0.000 2.070 64 R HA -0.177 4.163 4.340 0.000 0.000 0.233 64 R C 1.963 178.269 176.300 0.011 0.000 1.137 64 R CA 1.924 58.030 56.100 0.009 0.000 0.945 64 R CB -0.238 30.067 30.300 0.008 0.000 0.845 64 R HN 0.461 nan 8.270 nan 0.000 0.430 65 E N 0.044 120.251 120.200 0.010 0.000 2.150 65 E HA -0.172 4.178 4.350 0.000 0.000 0.193 65 E C 1.655 178.262 176.600 0.012 0.000 0.985 65 E CA 1.193 57.600 56.400 0.011 0.000 0.814 65 E CB -0.134 29.572 29.700 0.010 0.000 0.752 65 E HN 0.223 nan 8.360 nan 0.000 0.466 66 M N 0.802 120.409 119.600 0.013 0.000 2.086 66 M HA -0.147 4.333 4.480 0.000 0.000 0.261 66 M C 1.564 177.873 176.300 0.016 0.000 1.067 66 M CA 1.728 57.036 55.300 0.014 0.000 1.116 66 M CB -0.372 32.237 32.600 0.014 0.000 1.348 66 M HN -0.000 nan 8.290 nan 0.000 0.407 67 D N -0.548 119.861 120.400 0.015 0.000 2.123 67 D HA -0.248 4.392 4.640 0.000 0.000 0.196 67 D C 2.104 178.415 176.300 0.018 0.000 0.992 67 D CA 1.898 55.908 54.000 0.017 0.000 0.833 67 D CB -0.258 40.551 40.800 0.015 0.000 0.954 67 D HN 0.513 nan 8.370 nan 0.000 0.455 68 M N -0.590 119.019 119.600 0.016 0.000 2.086 68 M HA -0.160 4.320 4.480 0.000 0.000 0.261 68 M C 2.062 178.372 176.300 0.016 0.000 1.067 68 M CA 1.256 56.566 55.300 0.016 0.000 1.116 68 M CB -0.188 32.420 32.600 0.014 0.000 1.348 68 M HN 0.231 nan 8.290 nan 0.000 0.407 69 L N 0.718 121.951 121.223 0.016 0.000 1.989 69 L HA -0.207 4.133 4.340 0.000 0.000 0.211 69 L C 2.006 178.887 176.870 0.018 0.000 1.071 69 L CA 1.781 56.631 54.840 0.016 0.000 0.749 69 L CB -0.888 41.180 42.059 0.015 0.000 0.890 69 L HN 0.307 nan 8.230 nan 0.000 0.431 70 L N -0.669 120.566 121.223 0.020 0.000 2.056 70 L HA -0.148 4.192 4.340 0.000 0.000 0.207 70 L C 2.507 179.392 176.870 0.025 0.000 1.078 70 L CA 2.103 56.957 54.840 0.023 0.000 0.749 70 L CB -1.547 40.526 42.059 0.024 0.000 0.901 70 L HN 0.316 nan 8.230 nan 0.000 0.433 71 T N -0.482 114.088 114.554 0.025 0.000 2.788 71 T HA -0.176 4.174 4.350 0.000 0.000 0.268 71 T C 1.977 176.692 174.700 0.025 0.000 1.044 71 T CA 1.236 63.353 62.100 0.028 0.000 1.139 71 T CB -0.310 68.575 68.868 0.029 0.000 0.867 71 T HN 0.415 nan 8.240 nan 0.000 0.454 72 A N 1.495 124.328 122.820 0.021 0.000 1.883 72 A HA 0.053 4.373 4.320 0.000 0.000 0.217 72 A C 2.650 180.245 177.584 0.018 0.000 1.186 72 A CA 1.973 54.020 52.037 0.017 0.000 0.624 72 A CB -1.454 17.555 19.000 0.014 0.000 0.822 72 A HN 0.511 nan 8.150 nan 0.000 0.444 73 G N -0.510 108.302 108.800 0.020 0.000 2.440 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 73 G C 1.435 176.349 174.900 0.024 0.000 1.154 73 G CA 1.153 46.266 45.100 0.021 0.000 0.767 73 G HN 0.676 nan 8.290 nan 0.000 0.552 74 E N -0.253 119.963 120.200 0.028 0.000 2.072 74 E HA -0.002 4.348 4.350 0.000 0.000 0.190 74 E C 2.761 179.377 176.600 0.028 0.000 0.982 74 E CA 0.154 56.574 56.400 0.033 0.000 0.803 74 E CB -0.061 29.663 29.700 0.039 0.000 0.755 74 E HN 0.100 nan 8.360 nan 0.000 0.453 75 R N 0.696 121.210 120.500 0.024 0.000 2.127 75 R HA -0.123 4.217 4.340 0.000 0.000 0.238 75 R C 2.254 178.560 176.300 0.010 0.000 1.134 75 R CA 0.898 57.009 56.100 0.017 0.000 0.975 75 R CB -0.495 29.814 30.300 0.014 0.000 0.865 75 R HN 0.302 nan 8.270 nan 0.000 0.447 76 I N 0.228 120.804 120.570 0.010 0.000 2.127 76 I HA -0.325 3.845 4.170 0.000 0.000 0.241 76 I C 2.283 178.402 176.117 0.002 0.000 1.075 76 I CA 1.426 62.729 61.300 0.005 0.000 1.334 76 I CB -0.338 37.666 38.000 0.007 0.000 1.040 76 I HN 0.076 nan 8.210 nan 0.000 0.405 77 S N 0.852 116.557 115.700 0.008 0.000 2.353 77 S HA -0.179 4.291 4.470 0.000 0.000 0.222 77 S C 1.729 176.328 174.600 -0.001 0.000 1.035 77 S CA 1.549 59.752 58.200 0.005 0.000 1.025 77 S CB -0.458 62.754 63.200 0.021 0.000 0.902 77 S HN 0.431 nan 8.310 nan 0.000 0.440 78 N N 2.112 120.818 118.700 0.010 0.000 2.061 78 N HA -0.106 4.634 4.740 0.000 0.000 0.193 78 N C 1.778 177.283 175.510 -0.009 0.000 1.030 78 N CA 1.486 54.540 53.050 0.008 0.000 0.856 78 N CB -0.770 37.729 38.487 0.019 0.000 1.023 78 N HN 0.440 nan 8.380 nan 0.000 0.424 79 A N 0.862 123.676 122.820 -0.011 0.000 1.873 79 A HA -0.062 4.258 4.320 0.000 0.000 0.215 79 A C 2.135 179.703 177.584 -0.026 0.000 1.186 79 A CA 0.960 52.986 52.037 -0.019 0.000 0.616 79 A CB -0.589 18.401 19.000 -0.016 0.000 0.823 79 A HN 0.108 nan 8.150 nan 0.000 0.442 80 L N -0.253 120.955 121.223 -0.025 0.000 2.017 80 L HA -0.135 4.206 4.340 0.000 0.000 0.208 80 L C 2.642 179.483 176.870 -0.049 0.000 1.073 80 L CA 1.504 56.323 54.840 -0.034 0.000 0.745 80 L CB -1.184 40.856 42.059 -0.032 0.000 0.894 80 L HN 0.213 nan 8.230 nan 0.000 0.432 81 V N -0.311 119.570 119.914 -0.055 0.000 2.490 81 V HA -0.261 3.859 4.120 0.000 0.000 0.250 81 V C 2.696 178.753 176.094 -0.063 0.000 1.061 81 V CA 1.369 63.622 62.300 -0.079 0.000 1.064 81 V CB -1.089 30.681 31.823 -0.089 0.000 0.670 81 V HN 0.488 nan 8.190 nan 0.000 0.461 82 A N -0.321 122.473 122.820 -0.043 0.000 1.877 82 A HA -0.247 4.073 4.320 0.000 0.000 0.216 82 A C 2.252 179.811 177.584 -0.041 0.000 1.186 82 A CA 2.254 54.268 52.037 -0.038 0.000 0.620 82 A CB -0.468 18.511 19.000 -0.034 0.000 0.822 82 A HN 0.480 nan 8.150 nan 0.000 0.443 83 M N -0.512 119.064 119.600 -0.040 0.000 2.080 83 M HA -0.181 4.299 4.480 0.000 0.000 0.260 83 M C 2.566 178.840 176.300 -0.043 0.000 1.068 83 M CA 1.603 56.880 55.300 -0.038 0.000 1.109 83 M CB -0.506 32.073 32.600 -0.034 0.000 1.342 83 M HN 0.485 nan 8.290 nan 0.000 0.405 84 A N 0.490 123.278 122.820 -0.053 0.000 1.902 84 A HA -0.148 4.172 4.320 0.000 0.000 0.217 84 A C 2.088 179.636 177.584 -0.060 0.000 1.181 84 A CA 1.547 53.547 52.037 -0.061 0.000 0.623 84 A CB -0.922 18.029 19.000 -0.081 0.000 0.818 84 A HN 0.463 nan 8.150 nan 0.000 0.443 85 I N -0.379 120.154 120.570 -0.061 0.000 2.226 85 I HA -0.217 3.953 4.170 0.000 0.000 0.245 85 I C 2.433 178.526 176.117 -0.039 0.000 1.100 85 I CA 1.265 62.533 61.300 -0.053 0.000 1.374 85 I CB -0.296 37.675 38.000 -0.049 0.000 1.057 85 I HN 0.385 nan 8.210 nan 0.000 0.413 86 E N 0.382 120.561 120.200 -0.036 0.000 2.150 86 E HA -0.194 4.156 4.350 0.000 0.000 0.193 86 E C 2.288 178.871 176.600 -0.028 0.000 0.985 86 E CA 1.650 58.032 56.400 -0.030 0.000 0.814 86 E CB -0.168 29.515 29.700 -0.029 0.000 0.752 86 E HN 0.526 nan 8.360 nan 0.000 0.466 87 S N 0.515 116.196 115.700 -0.032 0.000 2.447 87 S HA -0.043 4.427 4.470 0.000 0.000 0.233 87 S C 1.881 176.464 174.600 -0.028 0.000 1.006 87 S CA 0.478 58.660 58.200 -0.029 0.000 0.957 87 S CB -0.208 62.974 63.200 -0.031 0.000 0.773 87 S HN 0.172 nan 8.310 nan 0.000 0.507 88 L N 0.611 121.814 121.223 -0.032 0.000 2.607 88 L HA 0.397 4.737 4.340 0.000 0.000 0.228 88 L C 1.820 178.675 176.870 -0.024 0.000 1.123 88 L CA 0.372 55.194 54.840 -0.030 0.000 0.890 88 L CB -0.060 41.976 42.059 -0.039 0.000 1.103 88 L HN 0.609 nan 8.230 nan 0.000 0.468 89 G N -0.339 108.448 108.800 -0.022 0.000 2.201 89 G HA2 -0.220 3.740 3.960 0.000 0.000 0.212 89 G HA3 -0.220 3.740 3.960 0.000 0.000 0.212 89 G C 0.395 175.286 174.900 -0.016 0.000 0.994 89 G CA -0.104 44.986 45.100 -0.017 0.000 0.644 89 G HN 0.430 nan 8.290 nan 0.000 0.508 90 A N -0.039 122.770 122.820 -0.018 0.000 2.313 90 A HA 0.692 5.012 4.320 0.000 0.000 0.261 90 A C 0.296 177.871 177.584 -0.014 0.000 1.090 90 A CA 0.472 52.500 52.037 -0.014 0.000 0.807 90 A CB 0.570 19.561 19.000 -0.015 0.000 1.055 90 A HN 0.515 nan 8.150 nan 0.000 0.492 91 E N 0.414 120.608 120.200 -0.009 0.000 2.102 91 E HA 0.512 4.862 4.350 0.000 0.000 0.263 91 E C -0.370 176.225 176.600 -0.009 0.000 0.894 91 E CA -0.552 55.841 56.400 -0.011 0.000 0.746 91 E CB 1.003 30.698 29.700 -0.007 0.000 1.129 91 E HN 0.797 nan 8.360 nan 0.000 0.416 92 A N 4.186 126.994 122.820 -0.019 0.000 2.327 92 A HA 0.363 4.683 4.320 0.000 0.000 0.283 92 A C -0.400 177.159 177.584 -0.041 0.000 1.127 92 A CA -0.425 51.600 52.037 -0.020 0.000 0.810 92 A CB 1.101 20.084 19.000 -0.028 0.000 1.066 92 A HN 0.586 nan 8.150 nan 0.000 0.492 93 Q N 1.155 120.933 119.800 -0.038 0.000 2.304 93 Q HA 0.555 4.895 4.340 0.000 0.000 0.270 93 Q C -1.170 174.713 176.000 -0.196 0.000 1.035 93 Q CA -0.036 55.684 55.803 -0.139 0.000 0.781 93 Q CB 1.813 30.503 28.738 -0.079 0.000 1.261 93 Q HN 0.611 nan 8.270 nan 0.000 0.444 94 S N 3.746 119.245 115.700 -0.334 0.000 2.475 94 S HA 0.737 5.207 4.470 0.000 0.000 0.298 94 S C -1.146 173.178 174.600 -0.459 0.000 1.119 94 S CA -0.312 57.746 58.200 -0.236 0.000 1.085 94 S CB 0.346 63.470 63.200 -0.127 0.000 1.028 94 S HN 0.507 nan 8.310 nan 0.000 0.489 95 F N 0.627 120.570 119.950 -0.011 0.000 2.611 95 F HA 0.719 5.246 4.527 0.000 0.000 0.324 95 F C 0.676 176.480 175.800 0.007 0.000 1.061 95 F CA -0.609 57.386 58.000 -0.008 0.000 0.954 95 F CB 2.240 41.224 39.000 -0.027 0.000 1.301 95 F HN 0.464 nan 8.300 nan 0.000 0.482 96 T N -0.271 114.421 114.554 0.230 0.000 2.841 96 T HA 0.648 4.998 4.350 0.000 0.000 0.296 96 T C -0.449 174.344 174.700 0.155 0.000 1.166 96 T CA 0.021 62.210 62.100 0.147 0.000 1.007 96 T CB 1.254 70.175 68.868 0.089 0.000 1.253 96 T HN 1.496 nan 8.240 nan 0.000 0.511 97 G N 1.933 110.810 108.800 0.127 0.000 2.967 97 G HA2 -0.030 3.931 3.960 0.000 0.000 0.684 97 G HA3 -0.030 3.931 3.960 0.000 0.000 0.684 97 G C -0.044 174.956 174.900 0.166 0.000 1.596 97 G CA 0.002 45.171 45.100 0.115 0.000 1.102 97 G HN 1.772 nan 8.290 nan 0.000 0.596 98 S N 0.657 116.419 115.700 0.103 0.000 2.537 98 S HA 0.867 5.338 4.470 0.000 0.000 0.275 98 S C 0.211 174.849 174.600 0.063 0.000 1.272 98 S CA 1.041 59.281 58.200 0.066 0.000 1.050 98 S CB 1.755 64.819 63.200 -0.227 0.000 0.961 98 S HN 2.262 nan 8.310 nan 0.000 0.496 116 V N 2.241 122.272 119.914 0.195 0.000 2.293 116 V HA 0.591 4.711 4.120 0.000 0.000 0.275 116 V C -0.670 175.448 176.094 0.041 0.000 1.021 116 V CA 0.185 62.514 62.300 0.049 0.000 0.815 116 V CB 0.886 32.664 31.823 -0.076 0.000 1.025 116 V HN 0.609 nan 8.190 nan 0.000 0.448 117 T N 10.319 124.865 114.554 -0.013 0.000 2.909 117 T HA 0.372 4.722 4.350 0.000 0.000 0.286 117 T C -1.599 173.000 174.700 -0.167 0.000 1.002 117 T CA -1.003 61.095 62.100 -0.004 0.000 1.074 117 T CB 1.568 70.446 68.868 0.018 0.000 0.984 117 T HN 0.582 nan 8.240 nan 0.000 0.495 118 P HA -0.119 nan 4.420 nan 0.000 0.217 118 P C 1.667 178.857 177.300 -0.184 0.000 1.148 118 P CA 1.077 64.034 63.100 -0.238 0.000 0.828 118 P CB -0.177 31.443 31.700 -0.133 0.000 0.783 119 G N 0.391 109.130 108.800 -0.102 0.000 2.418 119 G HA2 -0.247 3.714 3.960 0.000 0.000 0.217 119 G HA3 -0.247 3.714 3.960 0.000 0.000 0.217 119 G C 1.801 176.654 174.900 -0.079 0.000 1.158 119 G CA 0.511 45.570 45.100 -0.068 0.000 0.771 119 G HN 0.247 nan 8.290 nan 0.000 0.545 120 R N -0.373 120.069 120.500 -0.097 0.000 2.092 120 R HA 0.016 4.356 4.340 0.000 0.000 0.231 120 R C 2.652 178.848 176.300 -0.174 0.000 1.119 120 R CA 0.973 57.042 56.100 -0.051 0.000 0.970 120 R CB -0.394 29.936 30.300 0.050 0.000 0.864 120 R HN 0.306 nan 8.270 nan 0.000 0.440 121 V N 0.682 120.314 119.914 -0.469 0.000 2.307 121 V HA -0.223 3.897 4.120 0.000 0.000 0.245 121 V C 2.316 178.289 176.094 -0.202 0.000 1.045 121 V CA 1.720 63.704 62.300 -0.527 0.000 1.024 121 V CB -0.430 31.022 31.823 -0.619 0.000 0.651 121 V HN 0.175 nan 8.190 nan 0.000 0.449 122 R N 0.505 120.909 120.500 -0.159 0.000 2.083 122 R HA -0.198 4.142 4.340 0.000 0.000 0.237 122 R C 2.322 178.600 176.300 -0.037 0.000 1.137 122 R CA 2.130 58.180 56.100 -0.084 0.000 0.951 122 R CB -0.611 29.648 30.300 -0.069 0.000 0.851 122 R HN 0.664 nan 8.270 nan 0.000 0.434 123 E N -0.709 119.477 120.200 -0.023 0.000 2.070 123 E HA -0.243 4.107 4.350 0.000 0.000 0.197 123 E C 1.685 178.307 176.600 0.038 0.000 1.004 123 E CA 1.506 57.913 56.400 0.013 0.000 0.805 123 E CB -0.187 29.530 29.700 0.028 0.000 0.744 123 E HN 0.448 nan 8.360 nan 0.000 0.451 124 A N 0.887 123.750 122.820 0.072 0.000 1.898 124 A HA -0.109 4.211 4.320 0.000 0.000 0.216 124 A C 2.230 179.854 177.584 0.068 0.000 1.181 124 A CA 1.017 53.124 52.037 0.117 0.000 0.620 124 A CB -0.620 18.549 19.000 0.281 0.000 0.819 124 A HN 0.303 nan 8.150 nan 0.000 0.442 125 L N -0.309 120.935 121.223 0.035 0.000 2.042 125 L HA -0.212 4.128 4.340 0.000 0.000 0.210 125 L C 1.938 178.815 176.870 0.012 0.000 1.076 125 L CA 1.439 56.289 54.840 0.016 0.000 0.749 125 L CB -0.652 41.399 42.059 -0.013 0.000 0.893 125 L HN 0.303 nan 8.230 nan 0.000 0.432 126 D N 0.094 120.499 120.400 0.009 0.000 2.218 126 D HA -0.168 4.473 4.640 0.000 0.000 0.204 126 D C 1.694 178.001 176.300 0.012 0.000 0.976 126 D CA 1.046 55.051 54.000 0.008 0.000 0.853 126 D CB -0.062 40.741 40.800 0.005 0.000 0.939 126 D HN 0.450 nan 8.370 nan 0.000 0.481 127 E N -0.431 119.781 120.200 0.019 0.000 2.494 127 E HA 0.199 4.549 4.350 0.000 0.000 0.193 127 E C 1.119 177.728 176.600 0.016 0.000 1.074 127 E CA 0.219 56.630 56.400 0.018 0.000 0.867 127 E CB 0.237 29.951 29.700 0.023 0.000 0.924 127 E HN 0.258 nan 8.360 nan 0.000 0.502 128 G N 2.081 110.890 108.800 0.016 0.000 2.159 128 G HA2 -0.322 3.638 3.960 0.000 0.000 0.256 128 G HA3 -0.322 3.638 3.960 0.000 0.000 0.256 128 G C 0.091 175.002 174.900 0.018 0.000 0.977 128 G CA 0.092 45.201 45.100 0.014 0.000 0.652 128 G HN 0.192 nan 8.290 nan 0.000 0.531 129 K N 0.109 120.525 120.400 0.028 0.000 2.298 129 K HA 0.533 4.853 4.320 0.000 0.000 0.280 129 K C 0.699 177.325 176.600 0.043 0.000 1.032 129 K CA -0.472 55.836 56.287 0.035 0.000 0.958 129 K CB 1.110 33.640 32.500 0.050 0.000 0.978 129 K HN 0.270 nan 8.250 nan 0.000 0.472 130 I N 3.140 123.731 120.570 0.035 0.000 2.396 130 I HA 0.029 4.199 4.170 0.000 0.000 0.289 130 I C -0.221 175.937 176.117 0.068 0.000 1.056 130 I CA -0.519 60.806 61.300 0.041 0.000 1.365 130 I CB 0.575 38.589 38.000 0.024 0.000 1.407 130 I HN 0.536 nan 8.210 nan 0.000 0.509 131 C N 7.607 126.965 119.300 0.096 0.000 2.273 131 C HA 0.483 4.944 4.460 0.000 0.000 0.328 131 C C 0.194 175.271 174.990 0.146 0.000 1.275 131 C CA -0.726 58.402 59.018 0.182 0.000 1.704 131 C CB -0.115 27.742 27.740 0.196 0.000 2.326 131 C HN 0.417 nan 8.230 nan 0.000 0.517 132 I N 4.605 125.270 120.570 0.159 0.000 2.336 132 I HA 0.517 4.687 4.170 0.000 0.000 0.292 132 I C 0.080 176.296 176.117 0.165 0.000 0.991 132 I CA -0.365 61.004 61.300 0.115 0.000 1.227 132 I CB 0.823 38.859 38.000 0.060 0.000 1.366 132 I HN 0.306 nan 8.210 nan 0.000 0.466 133 V N 4.740 124.725 119.914 0.118 0.000 2.823 133 V HA 0.916 5.036 4.120 0.000 0.000 0.312 133 V C -0.015 176.131 176.094 0.087 0.000 1.072 133 V CA -0.712 61.657 62.300 0.114 0.000 0.937 133 V CB 2.030 33.860 31.823 0.011 0.000 1.013 133 V HN 0.908 nan 8.190 nan 0.000 0.430 134 A N 1.894 124.775 122.820 0.102 0.000 2.486 134 A HA 0.839 5.159 4.320 0.000 0.000 0.300 134 A C 0.283 177.933 177.584 0.111 0.000 1.048 134 A CA -0.196 51.895 52.037 0.090 0.000 0.696 134 A CB 1.594 20.638 19.000 0.074 0.000 1.278 134 A HN 2.308 nan 8.150 nan 0.000 0.405 135 G N -0.006 108.856 108.800 0.102 0.000 2.502 135 G HA2 0.038 3.998 3.960 0.000 0.000 0.273 135 G HA3 0.038 3.998 3.960 0.000 0.000 0.273 135 G C -0.620 174.379 174.900 0.165 0.000 1.021 135 G CA 0.549 45.710 45.100 0.100 0.000 1.333 135 G HN 1.888 nan 8.290 nan 0.000 0.508 136 F N 1.494 121.427 119.950 -0.028 0.000 2.828 136 F HA 0.583 5.110 4.527 0.000 0.000 0.355 136 F C 0.629 176.390 175.800 -0.066 0.000 1.200 136 F CA -1.095 56.877 58.000 -0.048 0.000 1.062 136 F CB 1.759 40.715 39.000 -0.073 0.000 1.351 136 F HN 0.120 nan 8.300 nan 0.000 0.504 137 Q N 3.733 123.260 119.800 -0.456 0.000 2.280 137 Q HA 0.504 4.844 4.340 0.000 0.000 0.201 137 Q C 0.463 176.194 176.000 -0.448 0.000 0.890 137 Q CA 0.433 56.045 55.803 -0.318 0.000 0.947 137 Q CB 0.912 29.562 28.738 -0.146 0.000 1.081 137 Q HN 0.911 nan 8.270 nan 0.000 0.502 138 G N -0.685 107.428 108.800 -1.146 0.000 2.539 138 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 138 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 138 G C -1.232 173.319 174.900 -0.581 0.000 1.258 138 G CA -0.596 44.015 45.100 -0.815 0.000 0.846 138 G HN 0.115 nan 8.290 nan 0.000 0.647 139 V N 0.966 120.759 119.914 -0.200 0.000 2.525 139 V HA 0.356 4.476 4.120 0.000 0.000 0.326 139 V C 0.580 176.669 176.094 -0.007 0.000 1.477 139 V CA -0.632 61.645 62.300 -0.039 0.000 1.579 139 V CB -1.036 30.849 31.823 0.104 0.000 1.489 139 V HN 0.528 nan 8.190 nan 0.000 0.541 140 N N 4.050 122.728 118.700 -0.036 0.000 2.466 140 N HA 0.355 5.095 4.740 0.000 0.000 0.263 140 N C 0.409 175.920 175.510 0.001 0.000 1.178 140 N CA 0.318 53.370 53.050 0.003 0.000 0.983 140 N CB 0.744 39.230 38.487 -0.002 0.000 1.331 140 N HN 0.719 nan 8.380 nan 0.000 0.500 145 D N 2.394 122.761 120.400 -0.056 0.000 2.402 145 D HA 0.316 4.956 4.640 0.000 0.000 0.235 145 D C -0.233 176.035 176.300 -0.054 0.000 1.226 145 D CA 0.112 54.084 54.000 -0.047 0.000 0.918 145 D CB 0.618 41.392 40.800 -0.043 0.000 1.043 145 D HN 0.239 nan 8.370 nan 0.000 0.506 146 V N 0.433 120.318 119.914 -0.049 0.000 3.114 146 V HA 0.681 4.801 4.120 0.000 0.000 0.308 146 V C -0.121 175.950 176.094 -0.037 0.000 1.168 146 V CA -0.912 61.357 62.300 -0.051 0.000 1.015 146 V CB 1.929 33.711 31.823 -0.068 0.000 1.050 146 V HN 0.241 nan 8.190 nan 0.000 0.433 147 T N 1.877 116.411 114.554 -0.033 0.000 2.771 147 T HA 0.558 4.908 4.350 0.000 0.000 0.281 147 T C -0.144 174.546 174.700 -0.018 0.000 0.982 147 T CA -0.058 62.028 62.100 -0.023 0.000 0.978 147 T CB 1.262 70.117 68.868 -0.021 0.000 0.930 147 T HN 1.019 nan 8.240 nan 0.000 0.447 148 T N 4.355 118.902 114.554 -0.012 0.000 2.867 148 T HA 0.648 4.998 4.350 0.000 0.000 0.282 148 T C -1.066 173.633 174.700 -0.001 0.000 1.000 148 T CA -0.775 61.323 62.100 -0.003 0.000 1.042 148 T CB 0.213 69.081 68.868 -0.001 0.000 0.973 148 T HN 0.192 nan 8.240 nan 0.000 0.465 149 L N 3.782 125.008 121.223 0.004 0.000 2.408 149 L HA 0.719 5.059 4.340 0.000 0.000 0.268 149 L C 0.895 177.771 176.870 0.010 0.000 0.986 149 L CA -0.006 54.836 54.840 0.004 0.000 0.820 149 L CB 0.751 42.812 42.059 0.003 0.000 1.303 149 L HN 1.065 nan 8.230 nan 0.000 0.411 150 G N 2.940 111.745 108.800 0.009 0.000 2.782 150 G HA2 -0.213 3.747 3.960 0.000 0.000 0.228 150 G HA3 -0.213 3.747 3.960 0.000 0.000 0.228 150 G C -0.402 174.505 174.900 0.012 0.000 1.372 150 G CA -0.560 44.547 45.100 0.012 0.000 0.862 150 G HN 0.699 nan 8.290 nan 0.000 0.547 151 R N 0.517 121.026 120.500 0.014 0.000 2.254 151 R HA 0.521 4.861 4.340 0.000 0.000 0.318 151 R C 1.042 177.352 176.300 0.017 0.000 1.031 151 R CA 0.161 56.269 56.100 0.014 0.000 0.905 151 R CB 0.412 30.722 30.300 0.015 0.000 1.050 151 R HN 1.201 nan 8.270 nan 0.000 0.456 152 G N 2.308 111.116 108.800 0.013 0.000 2.313 152 G HA2 0.241 4.202 3.960 0.000 0.000 0.250 152 G HA3 0.241 4.202 3.960 0.000 0.000 0.250 152 G C 0.229 175.140 174.900 0.018 0.000 1.281 152 G CA -0.232 44.877 45.100 0.014 0.000 0.917 152 G HN 0.747 nan 8.290 nan 0.000 0.501 153 G N 0.727 109.539 108.800 0.020 0.000 2.510 153 G HA2 0.400 4.360 3.960 0.000 0.000 0.280 153 G HA3 0.400 4.360 3.960 0.000 0.000 0.280 153 G C 1.429 176.342 174.900 0.022 0.000 1.386 153 G CA 0.506 45.621 45.100 0.024 0.000 1.047 153 G HN 0.969 nan 8.290 nan 0.000 0.527 154 S N -0.765 114.952 115.700 0.028 0.000 2.387 154 S HA -0.095 4.375 4.470 0.000 0.000 0.226 154 S C 1.574 176.182 174.600 0.014 0.000 1.026 154 S CA 1.653 59.871 58.200 0.030 0.000 0.972 154 S CB -0.267 62.959 63.200 0.044 0.000 0.814 154 S HN 0.434 nan 8.310 nan 0.000 0.477 155 D N 2.019 122.426 120.400 0.011 0.000 2.116 155 D HA -0.063 4.577 4.640 0.000 0.000 0.193 155 D C 2.051 178.331 176.300 -0.034 0.000 0.998 155 D CA 1.894 55.892 54.000 -0.004 0.000 0.836 155 D CB -0.936 39.870 40.800 0.010 0.000 0.951 155 D HN 0.439 nan 8.370 nan 0.000 0.449 156 T N -0.478 114.056 114.554 -0.033 0.000 2.821 156 T HA -0.130 4.220 4.350 0.000 0.000 0.267 156 T C 2.091 176.700 174.700 -0.152 0.000 1.046 156 T CA 1.904 63.950 62.100 -0.090 0.000 1.139 156 T CB -0.481 68.368 68.868 -0.032 0.000 0.871 156 T HN 0.377 nan 8.240 nan 0.000 0.454 157 T N 0.906 115.427 114.554 -0.054 0.000 2.821 157 T HA 0.059 4.410 4.350 0.000 0.000 0.267 157 T C 2.228 176.909 174.700 -0.032 0.000 1.046 157 T CA 1.172 63.279 62.100 0.012 0.000 1.139 157 T CB -0.482 68.434 68.868 0.081 0.000 0.871 157 T HN 0.291 nan 8.240 nan 0.000 0.454 158 A N 1.732 124.517 122.820 -0.057 0.000 1.877 158 A HA 0.066 4.386 4.320 0.000 0.000 0.216 158 A C 2.739 180.250 177.584 -0.120 0.000 1.186 158 A CA 2.164 54.157 52.037 -0.073 0.000 0.620 158 A CB -1.229 17.742 19.000 -0.049 0.000 0.822 158 A HN 0.945 nan 8.150 nan 0.000 0.443 159 V N -2.262 117.553 119.914 -0.165 0.000 2.548 159 V HA 0.062 4.182 4.120 0.000 0.000 0.249 159 V C 2.455 178.316 176.094 -0.389 0.000 1.055 159 V CA 1.797 63.972 62.300 -0.209 0.000 1.065 159 V CB -1.115 30.619 31.823 -0.149 0.000 0.681 159 V HN 0.545 nan 8.190 nan 0.000 0.462 160 A N 0.722 123.184 122.820 -0.598 0.000 1.908 160 A HA -0.088 4.232 4.320 0.000 0.000 0.218 160 A C 2.256 179.774 177.584 -0.109 0.000 1.181 160 A CA 2.287 53.968 52.037 -0.593 0.000 0.627 160 A CB -0.757 18.007 19.000 -0.394 0.000 0.818 160 A HN 0.608 nan 8.150 nan 0.000 0.445 161 L N -0.927 120.224 121.223 -0.121 0.000 2.046 161 L HA -0.198 4.142 4.340 0.000 0.000 0.208 161 L C 3.102 179.856 176.870 -0.193 0.000 1.077 161 L CA 1.035 55.701 54.840 -0.290 0.000 0.747 161 L CB -0.500 41.361 42.059 -0.330 0.000 0.896 161 L HN 0.455 nan 8.230 nan 0.000 0.432 162 A N -0.142 122.592 122.820 -0.143 0.000 1.933 162 A HA -0.157 4.163 4.320 0.000 0.000 0.218 162 A C 2.500 180.051 177.584 -0.054 0.000 1.175 162 A CA 1.696 53.683 52.037 -0.084 0.000 0.628 162 A CB -0.609 18.358 19.000 -0.055 0.000 0.814 162 A HN 0.413 nan 8.150 nan 0.000 0.444 163 A N -0.060 122.709 122.820 -0.085 0.000 1.855 163 A HA 0.199 4.519 4.320 0.000 0.000 0.215 163 A C 2.546 180.106 177.584 -0.040 0.000 1.191 163 A CA 2.066 54.068 52.037 -0.059 0.000 0.613 163 A CB -1.183 17.651 19.000 -0.278 0.000 0.829 163 A HN 1.079 nan 8.150 nan 0.000 0.442 164 A N -0.567 122.216 122.820 -0.063 0.000 1.908 164 A HA -0.040 4.280 4.320 0.000 0.000 0.218 164 A C 1.975 179.539 177.584 -0.033 0.000 1.181 164 A CA 1.646 53.676 52.037 -0.012 0.000 0.627 164 A CB -0.525 18.496 19.000 0.035 0.000 0.818 164 A HN 0.469 nan 8.150 nan 0.000 0.445 165 L N -1.365 119.813 121.223 -0.075 0.000 2.607 165 L HA 0.118 4.458 4.340 0.000 0.000 0.228 165 L C 0.664 177.516 176.870 -0.030 0.000 1.123 165 L CA 0.263 55.061 54.840 -0.071 0.000 0.890 165 L CB -0.232 41.757 42.059 -0.116 0.000 1.103 165 L HN 0.537 nan 8.230 nan 0.000 0.468 166 N N 1.023 119.721 118.700 -0.004 0.000 2.727 166 N HA -0.187 4.553 4.740 0.000 0.000 0.251 166 N C -0.025 175.493 175.510 0.013 0.000 1.040 166 N CA 0.636 53.700 53.050 0.024 0.000 0.712 166 N CB -0.622 37.883 38.487 0.031 0.000 0.912 166 N HN 0.384 nan 8.380 nan 0.000 0.545 167 A N 0.148 122.969 122.820 0.002 0.000 2.406 167 A HA 0.215 4.535 4.320 0.000 0.000 0.243 167 A C 1.150 178.744 177.584 0.018 0.000 1.082 167 A CA 0.375 52.411 52.037 -0.001 0.000 0.786 167 A CB 0.303 19.293 19.000 -0.017 0.000 1.029 167 A HN 0.467 nan 8.150 nan 0.000 0.495 168 D N -0.800 119.608 120.400 0.014 0.000 2.234 168 D HA 0.104 4.744 4.640 0.000 0.000 0.205 168 D C 0.180 176.493 176.300 0.021 0.000 0.962 168 D CA 1.419 55.431 54.000 0.020 0.000 0.855 168 D CB 0.532 41.340 40.800 0.014 0.000 0.951 168 D HN 0.248 nan 8.370 nan 0.000 0.500 169 V N -0.350 119.573 119.914 0.014 0.000 3.167 169 V HA 0.267 4.388 4.120 0.000 0.000 0.293 169 V C -1.908 174.183 176.094 -0.004 0.000 1.379 169 V CA -0.955 61.350 62.300 0.008 0.000 1.019 169 V CB 2.389 34.208 31.823 -0.006 0.000 1.115 169 V HN 0.114 nan 8.190 nan 0.000 0.442 170 C N 5.085 124.379 119.300 -0.011 0.000 2.291 170 C HA 0.643 5.103 4.460 0.000 0.000 0.322 170 C C -0.077 174.867 174.990 -0.076 0.000 1.205 170 C CA -0.403 58.595 59.018 -0.033 0.000 1.495 170 C CB -0.088 27.639 27.740 -0.023 0.000 2.127 170 C HN 0.944 nan 8.230 nan 0.000 0.452 171 E N 4.442 124.573 120.200 -0.114 0.000 2.229 171 E HA 0.359 4.709 4.350 0.000 0.000 0.283 171 E C -0.850 175.559 176.600 -0.317 0.000 1.030 171 E CA -0.253 55.988 56.400 -0.264 0.000 0.836 171 E CB 1.213 30.727 29.700 -0.310 0.000 1.068 171 E HN 0.559 nan 8.360 nan 0.000 0.401 172 I N 3.873 124.237 120.570 -0.344 0.000 2.330 172 I HA 0.146 4.316 4.170 0.000 0.000 0.286 172 I C -0.829 175.098 176.117 -0.316 0.000 1.025 172 I CA -0.313 60.839 61.300 -0.246 0.000 1.197 172 I CB 0.015 37.945 38.000 -0.117 0.000 1.358 172 I HN 0.392 nan 8.210 nan 0.000 0.467 173 Y N 4.843 125.024 120.300 -0.198 0.000 2.310 173 Y HA 0.692 5.242 4.550 0.000 0.000 0.326 173 Y C 0.920 176.834 175.900 0.024 0.000 1.151 173 Y CA 0.027 58.059 58.100 -0.112 0.000 1.195 173 Y CB 1.620 39.927 38.460 -0.255 0.000 1.210 173 Y HN 0.697 nan 8.280 nan 0.000 0.483 174 S N -0.455 115.398 115.700 0.254 0.000 2.761 174 S HA 0.164 4.634 4.470 0.000 0.000 0.290 174 S C -0.379 174.409 174.600 0.313 0.000 1.222 174 S CA -0.395 57.951 58.200 0.243 0.000 0.954 174 S CB 0.631 63.924 63.200 0.155 0.000 1.281 174 S HN 0.526 nan 8.310 nan 0.000 0.527 175 D N 0.246 120.816 120.400 0.284 0.000 2.340 175 D HA 0.151 4.792 4.640 0.000 0.000 0.220 175 D C 0.358 176.746 176.300 0.147 0.000 1.039 175 D CA 0.082 54.233 54.000 0.252 0.000 0.866 175 D CB -0.354 40.478 40.800 0.053 0.000 0.913 175 D HN 0.315 nan 8.370 nan 0.000 0.523 176 V N 2.657 122.652 119.914 0.136 0.000 2.408 176 V HA 0.081 4.201 4.120 0.000 0.000 0.267 176 V C 0.720 176.897 176.094 0.138 0.000 1.047 176 V CA -0.289 62.080 62.300 0.116 0.000 0.937 176 V CB 1.274 33.154 31.823 0.094 0.000 0.999 176 V HN 0.146 nan 8.190 nan 0.000 0.472 177 D N 2.960 123.462 120.400 0.169 0.000 2.328 177 D HA 0.340 4.980 4.640 0.000 0.000 0.221 177 D C 0.569 176.942 176.300 0.121 0.000 1.072 177 D CA 0.661 54.754 54.000 0.155 0.000 0.850 177 D CB 0.723 41.624 40.800 0.170 0.000 0.922 177 D HN 0.667 nan 8.370 nan 0.000 0.516 178 G N -1.435 107.457 108.800 0.154 0.000 2.315 178 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 178 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 178 G C -1.913 173.050 174.900 0.106 0.000 1.300 178 G CA -0.570 44.548 45.100 0.030 0.000 0.843 178 G HN 0.079 nan 8.290 nan 0.000 0.527 179 V N 0.746 120.653 119.914 -0.011 0.000 2.398 179 V HA 0.620 4.740 4.120 0.000 0.000 0.286 179 V C -0.742 175.347 176.094 -0.009 0.000 1.026 179 V CA -0.582 61.758 62.300 0.067 0.000 0.868 179 V CB 0.784 32.618 31.823 0.018 0.000 0.982 179 V HN 0.590 nan 8.190 nan 0.000 0.443 180 Y N 1.679 121.991 120.300 0.020 0.000 2.568 180 Y HA 0.355 4.905 4.550 -0.000 0.000 0.327 180 Y C 1.841 177.773 175.900 0.054 0.000 1.163 180 Y CA -0.391 57.729 58.100 0.034 0.000 1.219 180 Y CB 1.622 40.100 38.460 0.030 0.000 1.308 180 Y HN 0.728 nan 8.280 nan 0.000 0.503 181 T N -1.649 113.054 114.554 0.248 0.000 3.055 181 T HA 0.490 4.840 4.350 0.000 0.000 0.265 181 T C 0.455 175.321 174.700 0.276 0.000 1.111 181 T CA 0.775 63.011 62.100 0.226 0.000 1.118 181 T CB -0.143 68.889 68.868 0.273 0.000 0.909 181 T HN 0.694 nan 8.240 nan 0.000 0.501 182 A N 0.405 123.370 122.820 0.242 0.000 2.511 182 A HA 0.510 4.830 4.320 0.000 0.000 0.293 182 A C -1.711 175.904 177.584 0.052 0.000 1.098 182 A CA -0.773 51.345 52.037 0.135 0.000 0.643 182 A CB 0.261 19.317 19.000 0.093 0.000 1.302 182 A HN 0.087 nan 8.150 nan 0.000 0.446 183 D N 0.633 121.029 120.400 -0.007 0.000 2.363 183 D HA 0.283 4.923 4.640 0.000 0.000 0.263 183 D C -1.558 174.675 176.300 -0.111 0.000 1.258 183 D CA -1.280 52.679 54.000 -0.068 0.000 0.907 183 D CB 1.046 41.814 40.800 -0.052 0.000 1.107 183 D HN 0.080 nan 8.370 nan 0.000 0.495 184 P HA -0.058 nan 4.420 nan 0.000 0.225 184 P C 1.077 178.303 177.300 -0.124 0.000 1.148 184 P CA 0.804 63.806 63.100 -0.163 0.000 0.779 184 P CB 0.327 31.869 31.700 -0.263 0.000 0.780 185 R N -0.888 119.542 120.500 -0.117 0.000 2.092 185 R HA -0.036 4.304 4.340 0.000 0.000 0.231 185 R C 1.915 178.173 176.300 -0.071 0.000 1.119 185 R CA 1.140 57.189 56.100 -0.085 0.000 0.970 185 R CB -0.585 29.669 30.300 -0.076 0.000 0.864 185 R HN 0.181 nan 8.270 nan 0.000 0.440 186 I N -0.312 120.214 120.570 -0.074 0.000 2.628 186 I HA 0.014 4.184 4.170 0.000 0.000 0.255 186 I C 0.903 176.970 176.117 -0.083 0.000 1.119 186 I CA 0.620 61.881 61.300 -0.065 0.000 1.448 186 I CB -0.511 37.459 38.000 -0.052 0.000 1.133 186 I HN -0.082 nan 8.210 nan 0.000 0.438 187 V N 0.639 120.480 119.914 -0.121 0.000 2.334 187 V HA 0.423 4.543 4.120 0.000 0.000 0.281 187 V C -1.960 174.034 176.094 -0.167 0.000 1.016 187 V CA -1.499 60.693 62.300 -0.181 0.000 0.832 187 V CB 1.837 33.457 31.823 -0.338 0.000 0.999 187 V HN -0.103 nan 8.190 nan 0.000 0.439 188 P HA -0.066 nan 4.420 nan 0.000 0.215 188 P C 1.091 178.359 177.300 -0.053 0.000 1.153 188 P CA 1.722 64.781 63.100 -0.068 0.000 0.853 188 P CB 0.016 31.691 31.700 -0.042 0.000 0.788 189 N N -0.933 117.724 118.700 -0.073 0.000 2.521 189 N HA 0.125 4.865 4.740 0.000 0.000 0.188 189 N C 0.274 175.808 175.510 0.041 0.000 1.146 189 N CA -0.427 52.627 53.050 0.006 0.000 0.893 189 N CB -0.140 38.393 38.487 0.076 0.000 0.975 189 N HN 0.095 nan 8.380 nan 0.000 0.451 190 A N 1.489 124.248 122.820 -0.102 0.000 2.511 190 A HA 0.125 4.445 4.320 0.000 0.000 0.242 190 A C 0.283 177.999 177.584 0.219 0.000 1.069 190 A CA 0.151 52.215 52.037 0.045 0.000 0.763 190 A CB 0.234 19.220 19.000 -0.022 0.000 1.001 190 A HN 0.383 nan 8.150 nan 0.000 0.498 191 Q N 1.586 121.554 119.800 0.279 0.000 2.456 191 Q HA 0.526 4.866 4.340 0.000 0.000 0.283 191 Q C -0.746 175.227 176.000 -0.045 0.000 1.084 191 Q CA -1.051 54.872 55.803 0.200 0.000 0.801 191 Q CB 1.235 30.032 28.738 0.099 0.000 1.434 191 Q HN 0.614 nan 8.270 nan 0.000 0.419 192 K N 2.031 122.152 120.400 -0.465 0.000 2.451 192 K HA 0.128 4.448 4.320 0.000 0.000 0.280 192 K C -0.630 175.755 176.600 -0.359 0.000 1.020 192 K CA -0.112 55.643 56.287 -0.887 0.000 1.008 192 K CB 0.324 32.371 32.500 -0.754 0.000 0.917 192 K HN 0.588 nan 8.250 nan 0.000 0.478 193 L N 3.971 125.019 121.223 -0.291 0.000 2.397 193 L HA 0.045 4.385 4.340 0.000 0.000 0.271 193 L C 1.680 178.462 176.870 -0.146 0.000 1.148 193 L CA 0.106 54.855 54.840 -0.153 0.000 0.825 193 L CB 0.891 42.887 42.059 -0.104 0.000 1.117 193 L HN 0.836 nan 8.230 nan 0.000 0.456 194 E N 2.493 122.630 120.200 -0.104 0.000 2.076 194 E HA -0.054 4.296 4.350 0.000 0.000 0.190 194 E C -0.063 176.485 176.600 -0.088 0.000 0.979 194 E CA 0.796 57.142 56.400 -0.089 0.000 0.807 194 E CB 0.493 30.153 29.700 -0.067 0.000 0.761 194 E HN 0.646 nan 8.360 nan 0.000 0.454 195 K N -0.607 119.742 120.400 -0.086 0.000 2.579 195 K HA 0.509 4.829 4.320 0.000 0.000 0.284 195 K C -1.068 175.476 176.600 -0.093 0.000 0.990 195 K CA -0.934 55.296 56.287 -0.095 0.000 0.880 195 K CB 1.425 33.870 32.500 -0.093 0.000 1.488 195 K HN 0.067 nan 8.250 nan 0.000 0.425 196 L N -2.319 118.835 121.223 -0.115 0.000 2.765 196 L HA 0.616 4.956 4.340 0.000 0.000 0.263 196 L C -0.591 176.182 176.870 -0.162 0.000 1.068 196 L CA -1.070 53.706 54.840 -0.107 0.000 0.903 196 L CB 1.722 43.736 42.059 -0.075 0.000 1.512 196 L HN 0.901 nan 8.230 nan 0.000 0.404 197 S N -0.713 114.907 115.700 -0.133 0.000 2.645 197 S HA 0.470 4.940 4.470 0.000 0.000 0.266 197 S C 0.773 175.286 174.600 -0.145 0.000 1.258 197 S CA -0.457 57.639 58.200 -0.174 0.000 0.990 197 S CB 0.529 63.692 63.200 -0.061 0.000 0.967 197 S HN 0.581 nan 8.310 nan 0.000 0.556 198 F N 0.795 120.746 119.950 0.002 0.000 2.095 198 F HA -0.067 4.461 4.527 0.000 0.000 0.298 198 F C 2.583 178.386 175.800 0.005 0.000 1.104 198 F CA 1.716 59.722 58.000 0.009 0.000 1.232 198 F CB -0.473 38.536 39.000 0.016 0.000 0.987 198 F HN 0.556 nan 8.300 nan 0.000 0.475 199 E N 0.183 120.497 120.200 0.190 0.000 2.106 199 E HA -0.161 4.189 4.350 0.000 0.000 0.192 199 E C 1.914 178.549 176.600 0.058 0.000 0.984 199 E CA 1.132 57.594 56.400 0.103 0.000 0.806 199 E CB -0.278 29.464 29.700 0.070 0.000 0.750 199 E HN 0.425 nan 8.360 nan 0.000 0.458 200 E N -0.197 120.025 120.200 0.036 0.000 2.110 200 E HA -0.203 4.147 4.350 0.000 0.000 0.193 200 E C 1.871 178.483 176.600 0.020 0.000 0.988 200 E CA 1.129 57.536 56.400 0.011 0.000 0.804 200 E CB -0.074 29.619 29.700 -0.012 0.000 0.745 200 E HN 0.149 nan 8.360 nan 0.000 0.458 201 M N 0.534 120.154 119.600 0.034 0.000 2.099 201 M HA -0.100 4.381 4.480 0.000 0.000 0.262 201 M C 1.851 178.185 176.300 0.056 0.000 1.067 201 M CA 1.448 56.774 55.300 0.043 0.000 1.124 201 M CB -0.107 32.527 32.600 0.056 0.000 1.353 201 M HN 0.047 nan 8.290 nan 0.000 0.410 202 L N -0.336 120.930 121.223 0.072 0.000 2.079 202 L HA -0.223 4.117 4.340 0.000 0.000 0.210 202 L C 2.452 179.345 176.870 0.038 0.000 1.081 202 L CA 1.174 56.050 54.840 0.060 0.000 0.752 202 L CB -0.884 41.212 42.059 0.062 0.000 0.896 202 L HN 0.311 nan 8.230 nan 0.000 0.433 203 E N -0.203 120.015 120.200 0.030 0.000 2.047 203 E HA -0.173 4.177 4.350 0.000 0.000 0.191 203 E C 2.296 178.908 176.600 0.020 0.000 0.987 203 E CA 0.896 57.307 56.400 0.017 0.000 0.799 203 E CB -0.232 29.472 29.700 0.006 0.000 0.752 203 E HN 0.261 nan 8.360 nan 0.000 0.449 204 L N 0.910 122.148 121.223 0.025 0.000 2.012 204 L HA -0.146 4.194 4.340 0.000 0.000 0.210 204 L C 2.373 179.264 176.870 0.035 0.000 1.073 204 L CA 1.896 56.755 54.840 0.031 0.000 0.748 204 L CB -1.609 40.471 42.059 0.034 0.000 0.891 204 L HN 0.043 nan 8.230 nan 0.000 0.431 205 A N -1.167 121.676 122.820 0.037 0.000 2.119 205 A HA 0.038 4.358 4.320 0.000 0.000 0.217 205 A C 2.345 179.950 177.584 0.034 0.000 1.153 205 A CA 1.232 53.292 52.037 0.039 0.000 0.692 205 A CB -0.481 18.545 19.000 0.044 0.000 0.799 205 A HN 0.389 nan 8.150 nan 0.000 0.458 206 A N -0.392 122.446 122.820 0.030 0.000 2.119 206 A HA 0.224 4.544 4.320 0.000 0.000 0.216 206 A C 1.567 179.166 177.584 0.025 0.000 1.152 206 A CA 1.500 53.552 52.037 0.025 0.000 0.708 206 A CB -0.387 18.624 19.000 0.018 0.000 0.805 206 A HN 1.196 nan 8.150 nan 0.000 0.460 207 V N -5.588 114.343 119.914 0.028 0.000 3.078 207 V HA 0.701 4.821 4.120 0.000 0.000 0.344 207 V C 0.648 176.763 176.094 0.035 0.000 1.409 207 V CA 0.589 62.908 62.300 0.030 0.000 1.146 207 V CB -0.327 31.513 31.823 0.029 0.000 1.126 207 V HN 0.816 nan 8.190 nan 0.000 0.513 208 G N 0.226 109.047 108.800 0.035 0.000 4.003 208 G HA2 -0.074 3.886 3.960 0.000 0.000 0.204 208 G HA3 -0.074 3.886 3.960 0.000 0.000 0.204 208 G C 0.331 175.252 174.900 0.035 0.000 1.077 208 G CA 0.247 45.368 45.100 0.035 0.000 0.872 208 G HN 0.735 nan 8.290 nan 0.000 0.350 209 S N 1.530 117.254 115.700 0.040 0.000 2.466 209 S HA 0.386 4.856 4.470 0.000 0.000 0.286 209 S C 0.467 175.091 174.600 0.040 0.000 1.221 209 S CA 0.293 58.518 58.200 0.043 0.000 1.091 209 S CB 0.239 63.468 63.200 0.049 0.000 0.956 209 S HN 0.333 nan 8.310 nan 0.000 0.501 210 K N 5.191 125.614 120.400 0.038 0.000 2.981 210 K HA 0.177 4.497 4.320 0.000 0.000 0.213 210 K C 1.053 177.677 176.600 0.040 0.000 1.154 210 K CA -0.311 55.999 56.287 0.038 0.000 1.111 210 K CB 0.182 32.703 32.500 0.034 0.000 0.975 210 K HN 0.700 nan 8.250 nan 0.000 0.462 211 I N -1.998 118.597 120.570 0.043 0.000 3.226 211 I HA 0.157 4.327 4.170 0.000 0.000 0.277 211 I C -0.047 176.093 176.117 0.038 0.000 1.243 211 I CA 0.684 62.011 61.300 0.044 0.000 1.459 211 I CB -0.290 37.741 38.000 0.050 0.000 1.093 211 I HN 0.084 nan 8.210 nan 0.000 0.453 212 L N 0.479 121.725 121.223 0.039 0.000 2.466 212 L HA 0.452 4.792 4.340 0.000 0.000 0.258 212 L C -0.748 176.146 176.870 0.041 0.000 0.973 212 L CA -0.792 54.070 54.840 0.037 0.000 0.826 212 L CB 2.889 44.972 42.059 0.039 0.000 1.372 212 L HN -0.316 nan 8.230 nan 0.000 0.409 213 V N 4.169 124.107 119.914 0.040 0.000 2.521 213 V HA -0.031 4.089 4.120 0.000 0.000 0.286 213 V C 1.346 177.470 176.094 0.050 0.000 1.034 213 V CA -0.212 62.114 62.300 0.042 0.000 1.045 213 V CB 1.128 32.974 31.823 0.039 0.000 0.974 213 V HN 0.594 nan 8.190 nan 0.000 0.480 214 L N 4.552 125.804 121.223 0.048 0.000 2.013 214 L HA -0.134 4.206 4.340 0.000 0.000 0.212 214 L C 2.526 179.433 176.870 0.061 0.000 1.073 214 L CA 1.818 56.689 54.840 0.052 0.000 0.753 214 L CB -1.233 40.850 42.059 0.040 0.000 0.890 214 L HN 0.752 nan 8.230 nan 0.000 0.432 215 R N 0.175 120.712 120.500 0.062 0.000 2.096 215 R HA -0.146 4.194 4.340 0.000 0.000 0.235 215 R C 2.418 178.792 176.300 0.124 0.000 1.127 215 R CA 1.753 57.902 56.100 0.081 0.000 0.968 215 R CB -0.124 30.221 30.300 0.075 0.000 0.861 215 R HN 0.573 nan 8.270 nan 0.000 0.440 216 S N -0.552 115.207 115.700 0.098 0.000 2.383 216 S HA -0.067 4.403 4.470 0.000 0.000 0.227 216 S C 2.154 176.827 174.600 0.122 0.000 1.026 216 S CA 1.267 59.523 58.200 0.094 0.000 0.981 216 S CB -0.516 62.707 63.200 0.038 0.000 0.818 216 S HN 0.101 nan 8.310 nan 0.000 0.472 217 V N 2.352 122.332 119.914 0.109 0.000 2.427 217 V HA -0.110 4.011 4.120 0.000 0.000 0.248 217 V C 2.905 179.061 176.094 0.104 0.000 1.051 217 V CA 2.150 64.529 62.300 0.131 0.000 1.048 217 V CB -1.044 30.855 31.823 0.128 0.000 0.666 217 V HN 0.585 nan 8.190 nan 0.000 0.456 218 E N 0.089 120.340 120.200 0.085 0.000 2.085 218 E HA -0.274 4.076 4.350 0.000 0.000 0.194 218 E C 2.068 178.693 176.600 0.041 0.000 0.994 218 E CA 1.747 58.169 56.400 0.035 0.000 0.801 218 E CB -0.571 29.148 29.700 0.032 0.000 0.743 218 E HN 0.607 nan 8.360 nan 0.000 0.453 219 Y N 0.470 120.777 120.300 0.011 0.000 2.128 219 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 219 Y C 2.277 178.206 175.900 0.048 0.000 1.154 219 Y CA 1.802 59.946 58.100 0.073 0.000 1.149 219 Y CB -0.955 37.528 38.460 0.038 0.000 0.976 219 Y HN 0.171 nan 8.280 nan 0.000 0.505 220 A N 0.807 123.743 122.820 0.193 0.000 1.883 220 A HA -0.277 4.043 4.320 0.000 0.000 0.217 220 A C 2.281 179.558 177.584 -0.512 0.000 1.186 220 A CA 2.433 54.484 52.037 0.023 0.000 0.624 220 A CB -0.784 18.309 19.000 0.155 0.000 0.822 220 A HN 0.637 nan 8.150 nan 0.000 0.444 221 R N -0.523 119.462 120.500 -0.857 0.000 2.115 221 R HA 0.212 4.553 4.340 0.000 0.000 0.226 221 R C 2.087 178.059 176.300 -0.548 0.000 1.100 221 R CA 1.388 56.710 56.100 -1.297 0.000 0.980 221 R CB -0.660 29.165 30.300 -0.792 0.000 0.875 221 R HN 0.295 nan 8.270 nan 0.000 0.445 222 A N 0.794 123.439 122.820 -0.292 0.000 1.933 222 A HA -0.026 4.294 4.320 0.000 0.000 0.218 222 A C 1.393 178.727 177.584 -0.416 0.000 1.175 222 A CA 0.941 52.790 52.037 -0.312 0.000 0.628 222 A CB -0.454 18.367 19.000 -0.299 0.000 0.814 222 A HN 0.427 nan 8.150 nan 0.000 0.444 223 F N -1.313 118.555 119.950 -0.136 0.000 2.639 223 F HA 0.237 4.764 4.527 0.000 0.000 0.302 223 F C 0.783 176.562 175.800 -0.035 0.000 1.097 223 F CA 0.013 57.988 58.000 -0.042 0.000 1.294 223 F CB -0.046 38.998 39.000 0.074 0.000 1.027 223 F HN 0.284 nan 8.300 nan 0.000 0.550 224 N N 1.372 120.066 118.700 -0.009 0.000 2.714 224 N HA -0.212 4.528 4.740 0.000 0.000 0.253 224 N C -0.756 174.881 175.510 0.213 0.000 1.024 224 N CA 0.554 53.645 53.050 0.067 0.000 0.726 224 N CB -0.998 37.550 38.487 0.101 0.000 0.908 224 N HN 0.182 nan 8.380 nan 0.000 0.542 225 V N 0.665 120.713 119.914 0.222 0.000 2.370 225 V HA 0.731 4.851 4.120 0.000 0.000 0.279 225 V C -2.169 174.136 176.094 0.351 0.000 1.029 225 V CA -1.781 60.660 62.300 0.236 0.000 0.870 225 V CB 1.275 33.190 31.823 0.153 0.000 0.984 225 V HN 0.153 nan 8.190 nan 0.000 0.451 226 P HA 0.365 nan 4.420 nan 0.000 0.271 226 P C -0.889 176.466 177.300 0.091 0.000 1.216 226 P CA 0.054 63.236 63.100 0.137 0.000 0.776 226 P CB 0.596 32.324 31.700 0.047 0.000 0.881 227 L N 2.934 124.185 121.223 0.048 0.000 2.342 227 L HA 0.627 4.967 4.340 0.000 0.000 0.271 227 L C 0.507 177.343 176.870 -0.057 0.000 1.008 227 L CA -0.803 54.043 54.840 0.010 0.000 0.818 227 L CB 2.180 44.269 42.059 0.051 0.000 1.296 227 L HN 0.253 nan 8.230 nan 0.000 0.427 228 R N 1.254 121.696 120.500 -0.097 0.000 2.451 228 R HA 0.531 4.872 4.340 0.000 0.000 0.307 228 R C -1.510 174.679 176.300 -0.185 0.000 0.965 228 R CA -0.513 55.506 56.100 -0.135 0.000 0.865 228 R CB 1.886 32.097 30.300 -0.147 0.000 1.174 228 R HN 0.396 nan 8.270 nan 0.000 0.455 229 V N 6.267 126.098 119.914 -0.139 0.000 2.408 229 V HA 0.420 4.541 4.120 0.000 0.000 0.267 229 V C 0.083 176.093 176.094 -0.140 0.000 1.047 229 V CA -0.026 62.196 62.300 -0.130 0.000 0.937 229 V CB 0.654 32.442 31.823 -0.057 0.000 0.999 229 V HN 0.796 nan 8.190 nan 0.000 0.472 230 R N 2.755 123.131 120.500 -0.207 0.000 2.781 230 R HA 0.726 5.066 4.340 0.000 0.000 0.269 230 R C -0.847 175.447 176.300 -0.010 0.000 1.025 230 R CA -0.714 55.305 56.100 -0.134 0.000 0.914 230 R CB 1.719 31.895 30.300 -0.207 0.000 1.236 230 R HN 0.435 nan 8.270 nan 0.000 0.465 231 S N -0.328 115.455 115.700 0.140 0.000 2.541 231 S HA 0.159 4.629 4.470 0.000 0.000 0.283 231 S C 0.684 175.514 174.600 0.382 0.000 1.196 231 S CA -0.267 58.093 58.200 0.267 0.000 1.062 231 S CB 1.183 64.532 63.200 0.248 0.000 1.009 231 S HN 0.687 nan 8.310 nan 0.000 0.502 232 S N 3.542 119.454 115.700 0.353 0.000 2.605 232 S HA 0.171 4.641 4.470 0.000 0.000 0.217 232 S C 0.458 174.969 174.600 -0.149 0.000 0.958 232 S CA -0.088 58.182 58.200 0.115 0.000 0.919 232 S CB -0.409 62.809 63.200 0.029 0.000 0.780 232 S HN 0.803 nan 8.310 nan 0.000 0.507 233 Y N 2.392 122.763 120.300 0.118 0.000 2.444 233 Y HA 0.381 4.931 4.550 0.000 0.000 0.249 233 Y C 1.278 177.220 175.900 0.070 0.000 1.134 233 Y CA -0.030 58.115 58.100 0.075 0.000 1.261 233 Y CB 0.526 39.026 38.460 0.066 0.000 1.143 233 Y HN 0.521 nan 8.280 nan 0.000 0.523 234 S N -1.624 114.195 115.700 0.199 0.000 2.720 234 S HA 0.344 4.814 4.470 0.000 0.000 0.287 234 S C -0.328 174.346 174.600 0.123 0.000 1.168 234 S CA -0.906 57.379 58.200 0.142 0.000 0.832 234 S CB 1.190 64.472 63.200 0.137 0.000 1.166 234 S HN 0.207 nan 8.310 nan 0.000 0.493 235 N N 0.460 119.217 118.700 0.095 0.000 2.230 235 N HA 0.160 4.901 4.740 0.000 0.000 0.202 235 N C -0.801 174.756 175.510 0.078 0.000 1.119 235 N CA -0.222 52.880 53.050 0.087 0.000 0.851 235 N CB 0.230 38.754 38.487 0.062 0.000 0.990 235 N HN 0.619 nan 8.380 nan 0.000 0.497 236 D N 2.068 122.516 120.400 0.080 0.000 2.493 236 D HA -0.019 4.622 4.640 0.000 0.000 0.240 236 D C -1.311 175.016 176.300 0.046 0.000 1.142 236 D CA -1.200 52.835 54.000 0.058 0.000 0.872 236 D CB 1.223 42.060 40.800 0.062 0.000 1.173 236 D HN 0.151 nan 8.370 nan 0.000 0.467 237 P HA 0.043 nan 4.420 nan 0.000 0.230 237 P C 0.864 178.144 177.300 -0.034 0.000 1.158 237 P CA 0.674 63.774 63.100 -0.001 0.000 0.769 237 P CB 0.169 31.864 31.700 -0.007 0.000 0.807 238 G N -0.332 108.447 108.800 -0.035 0.000 2.562 238 G HA2 -0.176 3.784 3.960 0.000 0.000 0.250 238 G HA3 -0.176 3.784 3.960 0.000 0.000 0.250 238 G C -0.689 174.158 174.900 -0.087 0.000 1.269 238 G CA -0.100 44.964 45.100 -0.061 0.000 0.919 238 G HN 0.287 nan 8.290 nan 0.000 0.574 239 T N 0.664 115.160 114.554 -0.096 0.000 2.807 239 T HA 0.552 4.902 4.350 0.000 0.000 0.279 239 T C -0.139 174.503 174.700 -0.097 0.000 0.993 239 T CA -0.206 61.833 62.100 -0.102 0.000 0.970 239 T CB 1.785 70.591 68.868 -0.103 0.000 0.950 239 T HN 0.975 nan 8.240 nan 0.000 0.441 240 L N 4.349 125.512 121.223 -0.099 0.000 2.292 240 L HA 0.603 4.943 4.340 0.000 0.000 0.284 240 L C -0.991 175.797 176.870 -0.136 0.000 1.065 240 L CA -0.228 54.548 54.840 -0.107 0.000 0.806 240 L CB 0.269 42.269 42.059 -0.099 0.000 1.175 240 L HN 0.613 nan 8.230 nan 0.000 0.431 241 I N 5.980 126.455 120.570 -0.157 0.000 2.382 241 I HA 0.730 4.900 4.170 0.000 0.000 0.285 241 I C -0.286 175.551 176.117 -0.467 0.000 1.007 241 I CA -0.221 60.929 61.300 -0.250 0.000 1.142 241 I CB 1.154 39.073 38.000 -0.134 0.000 1.289 241 I HN 0.802 nan 8.210 nan 0.000 0.453 242 A N 4.655 127.078 122.820 -0.662 0.000 2.594 242 A HA 0.855 5.175 4.320 0.000 0.000 0.296 242 A C -0.307 176.910 177.584 -0.612 0.000 1.061 242 A CA -0.122 51.473 52.037 -0.736 0.000 0.689 242 A CB 1.423 20.257 19.000 -0.277 0.000 1.280 242 A HN 1.196 nan 8.150 nan 0.000 0.406 243 G N 0.020 108.576 108.800 -0.407 0.000 2.777 243 G HA2 0.353 4.313 3.960 0.000 0.000 0.686 243 G HA3 0.353 4.313 3.960 0.000 0.000 0.686 243 G C 0.046 174.988 174.900 0.069 0.000 1.177 243 G CA 0.121 45.188 45.100 -0.055 0.000 0.775 243 G HN 2.061 nan 8.290 nan 0.000 0.613 244 S N 1.484 117.300 115.700 0.192 0.000 2.580 244 S HA 0.410 4.880 4.470 0.000 0.000 0.274 244 S C 1.778 176.424 174.600 0.077 0.000 1.329 244 S CA 0.374 58.686 58.200 0.186 0.000 1.036 244 S CB 0.875 64.153 63.200 0.130 0.000 0.919 244 S HN 0.969 nan 8.310 nan 0.000 0.515 245 M N 2.992 122.633 119.600 0.069 0.000 2.229 245 M HA -0.066 4.415 4.480 0.000 0.000 0.264 245 M C 1.368 177.680 176.300 0.019 0.000 1.063 245 M CA 1.700 57.018 55.300 0.029 0.000 1.114 245 M CB -0.633 31.984 32.600 0.028 0.000 1.387 245 M HN 0.710 nan 8.290 nan 0.000 0.420 246 E N 0.785 121.000 120.200 0.025 0.000 2.118 246 E HA -0.187 4.163 4.350 0.000 0.000 0.195 246 E C 1.230 177.836 176.600 0.011 0.000 0.992 246 E CA 1.201 57.610 56.400 0.014 0.000 0.804 246 E CB -0.365 29.342 29.700 0.012 0.000 0.741 246 E HN 0.620 nan 8.360 nan 0.000 0.458 247 D N 0.215 120.625 120.400 0.017 0.000 2.349 247 D HA 0.055 4.695 4.640 0.000 0.000 0.224 247 D C 0.525 176.826 176.300 0.002 0.000 1.029 247 D CA 0.098 54.105 54.000 0.011 0.000 0.879 247 D CB 0.347 41.159 40.800 0.020 0.000 0.906 247 D HN 0.181 nan 8.370 nan 0.000 0.528 248 I N 2.414 122.983 120.570 -0.001 0.000 2.441 248 I HA 0.111 4.281 4.170 0.000 0.000 0.287 248 I C -2.033 174.078 176.117 -0.009 0.000 1.049 248 I CA -1.786 59.508 61.300 -0.009 0.000 1.381 248 I CB 0.765 38.757 38.000 -0.013 0.000 1.409 248 I HN -0.357 nan 8.210 nan 0.000 0.523 249 P HA 0.038 nan 4.420 nan 0.000 0.271 249 P C 0.984 178.273 177.300 -0.018 0.000 1.216 249 P CA -0.288 62.804 63.100 -0.014 0.000 0.771 249 P CB 0.712 32.404 31.700 -0.015 0.000 0.864 250 V N 2.249 122.151 119.914 -0.020 0.000 2.324 250 V HA -0.321 3.799 4.120 0.000 0.000 0.250 250 V C 2.705 178.776 176.094 -0.038 0.000 1.060 250 V CA 2.659 64.943 62.300 -0.026 0.000 1.042 250 V CB -2.062 29.744 31.823 -0.029 0.000 0.650 250 V HN 0.680 nan 8.190 nan 0.000 0.450 251 E N 0.916 121.093 120.200 -0.038 0.000 2.204 251 E HA -0.239 4.111 4.350 0.000 0.000 0.194 251 E C 1.781 178.360 176.600 -0.035 0.000 0.989 251 E CA 1.244 57.617 56.400 -0.045 0.000 0.824 251 E CB -0.458 29.220 29.700 -0.036 0.000 0.756 251 E HN 0.975 nan 8.360 nan 0.000 0.477 252 E N -0.729 119.455 120.200 -0.025 0.000 2.499 252 E HA 0.529 4.879 4.350 0.000 0.000 0.199 252 E C 0.566 177.157 176.600 -0.015 0.000 1.016 252 E CA 0.095 56.484 56.400 -0.019 0.000 0.933 252 E CB 0.679 30.368 29.700 -0.018 0.000 1.050 252 E HN 0.357 nan 8.360 nan 0.000 0.462 253 A N 1.522 124.334 122.820 -0.014 0.000 2.366 253 A HA 0.494 4.814 4.320 0.000 0.000 0.272 253 A C 0.296 177.883 177.584 0.005 0.000 1.135 253 A CA -0.478 51.554 52.037 -0.008 0.000 0.804 253 A CB 0.604 19.601 19.000 -0.005 0.000 1.064 253 A HN 0.320 nan 8.150 nan 0.000 0.499 254 V N 0.499 120.414 119.914 0.001 0.000 3.158 254 V HA 0.688 4.808 4.120 0.000 0.000 0.311 254 V C -0.565 175.520 176.094 -0.016 0.000 1.181 254 V CA -1.354 60.951 62.300 0.007 0.000 1.054 254 V CB 1.429 33.252 31.823 0.000 0.000 1.085 254 V HN 0.608 nan 8.190 nan 0.000 0.446 255 L N 2.187 123.392 121.223 -0.031 0.000 2.305 255 L HA 0.460 4.800 4.340 0.000 0.000 0.281 255 L C 1.469 178.297 176.870 -0.070 0.000 1.085 255 L CA 0.971 55.755 54.840 -0.092 0.000 0.813 255 L CB 0.829 42.773 42.059 -0.191 0.000 1.157 255 L HN 1.172 nan 8.230 nan 0.000 0.436 256 T N -0.783 113.732 114.554 -0.065 0.000 3.034 256 T HA 0.400 4.750 4.350 0.000 0.000 0.248 256 T C 0.646 175.332 174.700 -0.023 0.000 1.040 256 T CA 0.464 62.540 62.100 -0.040 0.000 1.107 256 T CB 0.741 69.589 68.868 -0.033 0.000 0.932 256 T HN 0.699 nan 8.240 nan 0.000 0.474 257 G N 0.008 108.796 108.800 -0.020 0.000 2.506 257 G HA2 0.517 4.477 3.960 0.000 0.000 0.292 257 G HA3 0.517 4.477 3.960 0.000 0.000 0.292 257 G C -2.133 172.793 174.900 0.043 0.000 1.425 257 G CA -0.454 44.664 45.100 0.029 0.000 0.788 257 G HN 0.286 nan 8.290 nan 0.000 0.490 258 V N -0.056 119.920 119.914 0.103 0.000 2.628 258 V HA 0.872 4.992 4.120 0.000 0.000 0.306 258 V C 0.297 176.450 176.094 0.098 0.000 1.045 258 V CA -0.126 62.240 62.300 0.109 0.000 0.905 258 V CB 1.417 33.330 31.823 0.150 0.000 0.997 258 V HN 1.586 nan 8.190 nan 0.000 0.436 259 A N 2.727 125.597 122.820 0.082 0.000 2.435 259 A HA 0.957 5.277 4.320 0.000 0.000 0.304 259 A C -0.244 177.376 177.584 0.060 0.000 1.064 259 A CA -0.326 51.751 52.037 0.066 0.000 0.727 259 A CB 2.077 21.111 19.000 0.057 0.000 1.284 259 A HN 0.961 nan 8.150 nan 0.000 0.415 260 T N -1.372 113.209 114.554 0.045 0.000 2.916 260 T HA 0.791 5.141 4.350 0.000 0.000 0.292 260 T C -1.468 173.250 174.700 0.029 0.000 1.064 260 T CA -0.568 61.554 62.100 0.037 0.000 1.011 260 T CB 2.116 70.999 68.868 0.026 0.000 1.152 260 T HN 0.628 nan 8.240 nan 0.000 0.510 261 D N -0.209 120.206 120.400 0.025 0.000 2.878 261 D HA 0.264 4.904 4.640 0.000 0.000 0.211 261 D C -0.705 175.604 176.300 0.015 0.000 1.271 261 D CA -0.632 53.380 54.000 0.021 0.000 0.845 261 D CB 1.719 42.535 40.800 0.026 0.000 1.679 261 D HN 0.840 nan 8.370 nan 0.000 0.536 262 K N 0.795 121.201 120.400 0.010 0.000 2.706 262 K HA 0.225 4.545 4.320 0.000 0.000 0.203 262 K C 0.358 176.962 176.600 0.006 0.000 1.102 262 K CA -0.387 55.902 56.287 0.004 0.000 1.058 262 K CB 0.313 32.813 32.500 -0.000 0.000 0.779 262 K HN 0.115 nan 8.250 nan 0.000 0.483 263 S N -0.461 115.247 115.700 0.013 0.000 2.575 263 S HA 0.133 4.603 4.470 0.000 0.000 0.215 263 S C -0.021 174.594 174.600 0.025 0.000 0.966 263 S CA -0.368 57.844 58.200 0.020 0.000 0.911 263 S CB -0.094 63.121 63.200 0.026 0.000 0.780 263 S HN 0.398 nan 8.310 nan 0.000 0.514 264 E N 0.260 120.468 120.200 0.015 0.000 2.320 264 E HA 0.755 5.105 4.350 0.000 0.000 0.264 264 E C -0.969 175.617 176.600 -0.022 0.000 0.923 264 E CA -1.004 55.406 56.400 0.016 0.000 0.796 264 E CB 2.231 31.945 29.700 0.023 0.000 1.262 264 E HN 0.331 nan 8.360 nan 0.000 0.428 265 A N 1.497 124.300 122.820 -0.028 0.000 2.330 265 A HA 0.540 4.861 4.320 0.000 0.000 0.329 265 A C -0.827 176.659 177.584 -0.164 0.000 1.135 265 A CA -0.578 51.374 52.037 -0.141 0.000 0.817 265 A CB 1.104 20.028 19.000 -0.127 0.000 1.269 265 A HN 0.482 nan 8.150 nan 0.000 0.469 266 K N 1.586 121.818 120.400 -0.279 0.000 2.425 266 K HA 0.578 4.898 4.320 0.000 0.000 0.259 266 K C -1.663 174.720 176.600 -0.361 0.000 0.978 266 K CA -0.320 55.803 56.287 -0.273 0.000 0.883 266 K CB 1.196 33.573 32.500 -0.205 0.000 1.110 266 K HN 0.413 nan 8.250 nan 0.000 0.436 267 V N 3.385 122.978 119.914 -0.535 0.000 2.483 267 V HA 0.411 4.531 4.120 0.000 0.000 0.295 267 V C -0.398 175.366 176.094 -0.550 0.000 1.035 267 V CA -0.573 61.385 62.300 -0.571 0.000 0.896 267 V CB 1.897 33.186 31.823 -0.888 0.000 0.986 267 V HN 0.842 nan 8.190 nan 0.000 0.447 268 T N 3.733 118.113 114.554 -0.289 0.000 2.841 268 T HA 0.460 4.810 4.350 0.000 0.000 0.285 268 T C -0.539 174.062 174.700 -0.164 0.000 0.991 268 T CA -0.362 61.619 62.100 -0.198 0.000 0.966 268 T CB 1.636 70.426 68.868 -0.130 0.000 0.962 268 T HN 0.323 nan 8.240 nan 0.000 0.438 269 V N 5.316 125.107 119.914 -0.204 0.000 2.348 269 V HA 0.371 4.491 4.120 0.000 0.000 0.270 269 V C 0.063 176.015 176.094 -0.236 0.000 1.037 269 V CA -0.684 61.425 62.300 -0.319 0.000 0.872 269 V CB 0.616 32.040 31.823 -0.666 0.000 1.002 269 V HN 0.713 nan 8.190 nan 0.000 0.464 270 L N 4.352 125.499 121.223 -0.127 0.000 2.292 270 L HA 0.629 4.969 4.340 0.000 0.000 0.284 270 L C 1.111 177.976 176.870 -0.009 0.000 1.065 270 L CA -0.069 54.739 54.840 -0.053 0.000 0.806 270 L CB 1.231 43.287 42.059 -0.005 0.000 1.175 270 L HN 0.921 nan 8.230 nan 0.000 0.431 271 G N 3.717 112.517 108.800 -0.000 0.000 2.291 271 G HA2 -0.226 3.734 3.960 0.000 0.000 0.271 271 G HA3 -0.226 3.734 3.960 0.000 0.000 0.271 271 G C -0.492 174.478 174.900 0.117 0.000 1.099 271 G CA -0.526 44.610 45.100 0.060 0.000 0.919 271 G HN 0.428 nan 8.290 nan 0.000 0.496 272 I N 0.889 121.484 120.570 0.041 0.000 2.428 272 I HA 0.404 4.574 4.170 0.000 0.000 0.289 272 I C 1.082 177.268 176.117 0.115 0.000 1.019 272 I CA -0.300 61.070 61.300 0.116 0.000 1.351 272 I CB 1.610 39.591 38.000 -0.032 0.000 1.412 272 I HN 0.154 nan 8.210 nan 0.000 0.513 273 S N 3.432 119.223 115.700 0.152 0.000 2.533 273 S HA 0.001 4.471 4.470 0.000 0.000 0.282 273 S C 0.251 174.898 174.600 0.079 0.000 1.304 273 S CA -0.309 57.950 58.200 0.099 0.000 1.063 273 S CB 0.138 63.393 63.200 0.093 0.000 0.881 273 S HN 0.572 nan 8.310 nan 0.000 0.493 274 D N 2.965 123.399 120.400 0.056 0.000 2.688 274 D HA 0.138 4.778 4.640 0.000 0.000 0.228 274 D C 0.125 176.451 176.300 0.043 0.000 1.116 274 D CA -0.242 53.785 54.000 0.046 0.000 1.023 274 D CB -0.451 40.370 40.800 0.035 0.000 1.100 274 D HN 0.599 nan 8.370 nan 0.000 0.487 275 K N -0.080 120.350 120.400 0.051 0.000 2.482 275 K HA 0.709 5.029 4.320 0.000 0.000 0.257 275 K C -2.990 173.639 176.600 0.049 0.000 0.969 275 K CA -1.942 54.371 56.287 0.044 0.000 0.842 275 K CB 1.250 33.774 32.500 0.041 0.000 1.359 275 K HN -0.244 nan 8.250 nan 0.000 0.441 276 P HA 0.066 nan 4.420 nan 0.000 0.266 276 P C 0.492 177.822 177.300 0.050 0.000 1.195 276 P CA 1.196 64.321 63.100 0.041 0.000 0.768 276 P CB 0.610 32.328 31.700 0.031 0.000 0.838 277 G N 1.857 110.691 108.800 0.058 0.000 2.213 277 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 277 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 277 G C 1.081 176.036 174.900 0.092 0.000 0.991 277 G CA -0.104 45.035 45.100 0.066 0.000 0.629 277 G HN 0.500 nan 8.290 nan 0.000 0.517 278 E N 0.559 120.823 120.200 0.106 0.000 2.076 278 E HA 0.143 4.493 4.350 0.000 0.000 0.190 278 E C 2.893 179.587 176.600 0.157 0.000 0.979 278 E CA 1.278 57.768 56.400 0.150 0.000 0.807 278 E CB -0.607 29.187 29.700 0.156 0.000 0.761 278 E HN 0.793 nan 8.360 nan 0.000 0.454 279 A N 1.930 124.836 122.820 0.142 0.000 1.917 279 A HA -0.175 4.146 4.320 0.000 0.000 0.219 279 A C 2.462 180.194 177.584 0.248 0.000 1.182 279 A CA 2.331 54.490 52.037 0.204 0.000 0.633 279 A CB -0.706 18.426 19.000 0.220 0.000 0.819 279 A HN 0.268 nan 8.150 nan 0.000 0.448 280 A N -0.323 122.605 122.820 0.181 0.000 1.908 280 A HA -0.210 4.110 4.320 0.000 0.000 0.218 280 A C 2.115 179.778 177.584 0.132 0.000 1.181 280 A CA 1.908 54.038 52.037 0.155 0.000 0.627 280 A CB -0.471 18.589 19.000 0.100 0.000 0.818 280 A HN 0.565 nan 8.150 nan 0.000 0.445 281 K N -0.531 119.946 120.400 0.129 0.000 2.063 281 K HA -0.092 4.228 4.320 0.000 0.000 0.208 281 K C 1.937 178.619 176.600 0.136 0.000 1.048 281 K CA 1.474 57.840 56.287 0.132 0.000 0.928 281 K CB -0.399 32.203 32.500 0.170 0.000 0.713 281 K HN 0.354 nan 8.250 nan 0.000 0.442 282 V N 0.618 120.579 119.914 0.078 0.000 2.270 282 V HA -0.214 3.906 4.120 0.000 0.000 0.245 282 V C 1.968 177.863 176.094 -0.333 0.000 1.043 282 V CA 1.786 63.979 62.300 -0.179 0.000 1.014 282 V CB -0.474 30.976 31.823 -0.622 0.000 0.645 282 V HN 0.176 nan 8.190 nan 0.000 0.447 283 F N -0.176 119.753 119.950 -0.034 0.000 2.367 283 F HA 0.009 4.536 4.527 0.000 0.000 0.298 283 F C 2.488 178.255 175.800 -0.055 0.000 1.094 283 F CA 0.988 58.929 58.000 -0.098 0.000 1.409 283 F CB -0.291 38.641 39.000 -0.113 0.000 1.064 283 F HN 0.021 nan 8.300 nan 0.000 0.528 284 R N 1.609 122.181 120.500 0.120 0.000 2.073 284 R HA -0.105 4.235 4.340 0.000 0.000 0.234 284 R C 2.160 178.486 176.300 0.044 0.000 1.134 284 R CA 1.774 57.918 56.100 0.073 0.000 0.952 284 R CB -1.139 29.198 30.300 0.062 0.000 0.850 284 R HN 0.164 nan 8.270 nan 0.000 0.433 285 A N 0.569 123.410 122.820 0.034 0.000 1.908 285 A HA -0.116 4.204 4.320 0.000 0.000 0.218 285 A C 2.345 179.938 177.584 0.014 0.000 1.181 285 A CA 1.730 53.784 52.037 0.028 0.000 0.627 285 A CB -0.655 18.374 19.000 0.048 0.000 0.818 285 A HN 0.374 nan 8.150 nan 0.000 0.445 286 L N -1.123 120.090 121.223 -0.017 0.000 2.109 286 L HA -0.117 4.224 4.340 0.000 0.000 0.207 286 L C 3.072 179.948 176.870 0.010 0.000 1.086 286 L CA 0.911 55.735 54.840 -0.026 0.000 0.760 286 L CB -0.520 41.461 42.059 -0.131 0.000 0.910 286 L HN 0.422 nan 8.230 nan 0.000 0.437 287 A N -0.136 122.701 122.820 0.029 0.000 1.930 287 A HA -0.209 4.111 4.320 0.000 0.000 0.217 287 A C 1.857 179.456 177.584 0.024 0.000 1.175 287 A CA 1.843 53.898 52.037 0.030 0.000 0.627 287 A CB -0.445 18.577 19.000 0.037 0.000 0.815 287 A HN 0.328 nan 8.150 nan 0.000 0.443 288 D N -0.003 120.411 120.400 0.024 0.000 2.219 288 D HA 0.039 4.679 4.640 0.000 0.000 0.205 288 D C 1.779 178.091 176.300 0.020 0.000 0.970 288 D CA 1.254 55.266 54.000 0.020 0.000 0.851 288 D CB -0.204 40.607 40.800 0.019 0.000 0.943 288 D HN 0.439 nan 8.370 nan 0.000 0.488 289 A N 0.351 123.185 122.820 0.023 0.000 2.251 289 A HA 0.004 4.324 4.320 0.000 0.000 0.209 289 A C 0.484 178.085 177.584 0.028 0.000 1.187 289 A CA 0.125 52.177 52.037 0.026 0.000 0.823 289 A CB -0.014 19.005 19.000 0.030 0.000 0.846 289 A HN -0.021 nan 8.150 nan 0.000 0.486 290 E N -1.193 119.023 120.200 0.026 0.000 2.586 290 E HA -0.209 4.141 4.350 0.000 0.000 0.259 290 E C -0.477 176.145 176.600 0.036 0.000 1.107 290 E CA 0.739 57.156 56.400 0.028 0.000 0.754 290 E CB -2.043 27.672 29.700 0.026 0.000 1.335 290 E HN 0.738 nan 8.360 nan 0.000 0.411 291 I N 1.406 122.000 120.570 0.041 0.000 2.436 291 I HA 0.013 4.183 4.170 0.000 0.000 0.289 291 I C 1.089 177.240 176.117 0.056 0.000 1.083 291 I CA 0.234 61.570 61.300 0.061 0.000 1.372 291 I CB 0.254 38.300 38.000 0.077 0.000 1.408 291 I HN -0.063 nan 8.210 nan 0.000 0.516 292 N N 7.962 126.704 118.700 0.069 0.000 2.605 292 N HA 0.186 4.926 4.740 0.000 0.000 0.258 292 N C -0.312 175.248 175.510 0.084 0.000 1.156 292 N CA -0.519 52.567 53.050 0.060 0.000 1.008 292 N CB 0.267 38.788 38.487 0.057 0.000 1.354 292 N HN 0.430 nan 8.380 nan 0.000 0.509 293 I N -1.497 119.109 120.570 0.060 0.000 2.662 293 I HA 0.492 4.662 4.170 0.000 0.000 0.291 293 I C 0.133 176.298 176.117 0.080 0.000 1.046 293 I CA -0.221 61.137 61.300 0.097 0.000 1.361 293 I CB 0.956 38.928 38.000 -0.047 0.000 1.429 293 I HN 0.162 nan 8.210 nan 0.000 0.558 294 D N 3.142 123.628 120.400 0.142 0.000 2.677 294 D HA 0.318 4.958 4.640 0.000 0.000 0.298 294 D C -0.190 176.178 176.300 0.113 0.000 1.250 294 D CA -0.667 53.384 54.000 0.084 0.000 0.888 294 D CB 1.637 42.480 40.800 0.071 0.000 1.397 294 D HN 0.877 nan 8.370 nan 0.000 0.461 295 M N 0.812 120.447 119.600 0.059 0.000 2.169 295 M HA -0.180 4.300 4.480 0.000 0.000 0.196 295 M C -1.221 175.131 176.300 0.087 0.000 0.355 295 M CA 0.043 55.376 55.300 0.055 0.000 0.396 295 M CB -0.963 31.670 32.600 0.055 0.000 1.125 295 M HN 0.151 nan 8.290 nan 0.000 0.939 296 V N 1.980 121.933 119.914 0.064 0.000 2.673 296 V HA 0.208 4.328 4.120 0.000 0.000 0.303 296 V C 0.147 176.283 176.094 0.070 0.000 1.046 296 V CA 0.116 62.479 62.300 0.104 0.000 1.126 296 V CB 1.223 33.008 31.823 -0.063 0.000 0.934 296 V HN 0.464 nan 8.190 nan 0.000 0.487 297 L N 4.880 126.168 121.223 0.108 0.000 2.470 297 L HA 0.545 4.885 4.340 0.000 0.000 0.268 297 L C -0.687 176.221 176.870 0.063 0.000 0.964 297 L CA 0.092 54.967 54.840 0.058 0.000 0.839 297 L CB 1.870 43.951 42.059 0.037 0.000 1.276 297 L HN 0.813 nan 8.230 nan 0.000 0.403 298 Q N 3.820 123.645 119.800 0.042 0.000 2.271 298 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 298 Q C -1.606 174.405 176.000 0.017 0.000 1.021 298 Q CA -0.606 55.218 55.803 0.035 0.000 0.802 298 Q CB 1.794 30.562 28.738 0.050 0.000 1.282 298 Q HN 0.718 nan 8.270 nan 0.000 0.431 299 N N 1.108 119.815 118.700 0.011 0.000 2.530 299 N HA 0.411 5.151 4.740 0.000 0.000 0.283 299 N C -0.567 174.948 175.510 0.008 0.000 1.238 299 N CA -0.280 52.774 53.050 0.006 0.000 0.971 299 N CB 1.466 39.954 38.487 0.002 0.000 1.195 299 N HN 0.471 nan 8.380 nan 0.000 0.583 300 V N -0.145 119.773 119.914 0.006 0.000 2.843 300 V HA 0.307 4.427 4.120 0.000 0.000 0.305 300 V C 0.795 176.894 176.094 0.009 0.000 1.065 300 V CA -0.788 61.517 62.300 0.008 0.000 1.116 300 V CB -0.135 31.691 31.823 0.006 0.000 0.968 300 V HN 0.699 nan 8.190 nan 0.000 0.487 301 S N 2.983 118.691 115.700 0.012 0.000 2.606 301 S HA 0.166 4.636 4.470 0.000 0.000 0.257 301 S C 1.399 176.006 174.600 0.012 0.000 1.327 301 S CA 0.064 58.272 58.200 0.014 0.000 0.984 301 S CB 0.910 64.121 63.200 0.019 0.000 0.941 301 S HN 1.713 nan 8.310 nan 0.000 0.576 302 S N -0.233 115.475 115.700 0.014 0.000 2.425 302 S HA 0.010 4.480 4.470 0.000 0.000 0.225 302 S C 1.419 176.026 174.600 0.012 0.000 1.024 302 S CA 0.591 58.798 58.200 0.012 0.000 0.951 302 S CB -0.672 62.535 63.200 0.013 0.000 0.796 302 S HN 1.672 nan 8.310 nan 0.000 0.498 303 V N -0.047 119.875 119.914 0.014 0.000 0.382 303 V HA -0.334 3.786 4.120 0.000 0.000 0.092 303 V C 1.919 178.021 176.094 0.013 0.000 2.752 303 V CA 2.211 64.519 62.300 0.013 0.000 3.819 303 V CB -1.753 30.076 31.823 0.010 0.000 1.073 303 V HN 0.595 nan 8.190 nan 0.000 1.130 304 E N -0.174 120.034 120.200 0.012 0.000 2.001 304 E HA -0.193 4.157 4.350 0.000 0.000 0.195 304 E C 1.534 178.143 176.600 0.015 0.000 1.002 304 E CA 1.844 58.251 56.400 0.012 0.000 0.819 304 E CB -0.286 29.421 29.700 0.011 0.000 0.769 304 E HN 0.823 nan 8.360 nan 0.000 0.454 305 D N -1.102 119.309 120.400 0.017 0.000 2.289 305 D HA 0.027 4.667 4.640 0.000 0.000 0.207 305 D C 1.097 177.412 176.300 0.024 0.000 0.966 305 D CA 0.954 54.967 54.000 0.021 0.000 0.868 305 D CB 0.239 41.053 40.800 0.023 0.000 0.943 305 D HN 0.366 nan 8.370 nan 0.000 0.514 306 G N 1.514 110.328 108.800 0.023 0.000 2.198 306 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 306 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 306 G C 0.496 175.415 174.900 0.032 0.000 1.025 306 G CA 1.023 46.138 45.100 0.025 0.000 0.769 306 G HN 0.520 nan 8.290 nan 0.000 0.507 307 T N -3.514 111.059 114.554 0.032 0.000 2.930 307 T HA 0.839 5.189 4.350 0.000 0.000 0.290 307 T C -0.286 174.430 174.700 0.026 0.000 1.052 307 T CA 0.242 62.365 62.100 0.038 0.000 1.017 307 T CB 3.113 72.010 68.868 0.048 0.000 1.137 307 T HN 0.838 nan 8.240 nan 0.000 0.511 308 T N -0.493 114.073 114.554 0.020 0.000 2.696 308 T HA 0.551 4.901 4.350 0.000 0.000 0.291 308 T C -1.915 172.775 174.700 -0.016 0.000 1.095 308 T CA -0.673 61.431 62.100 0.006 0.000 1.026 308 T CB 1.643 70.516 68.868 0.009 0.000 1.390 308 T HN 0.747 nan 8.240 nan 0.000 0.513 309 D N 1.158 121.544 120.400 -0.024 0.000 2.342 309 D HA 0.550 5.191 4.640 0.000 0.000 0.243 309 D C -0.666 175.610 176.300 -0.040 0.000 1.019 309 D CA -0.243 53.726 54.000 -0.052 0.000 0.864 309 D CB 1.770 42.546 40.800 -0.041 0.000 1.315 309 D HN 0.439 nan 8.370 nan 0.000 0.468 310 I N 1.131 121.660 120.570 -0.068 0.000 2.418 310 I HA 0.197 4.367 4.170 0.000 0.000 0.287 310 I C -0.215 175.919 176.117 0.029 0.000 1.008 310 I CA -0.334 60.972 61.300 0.010 0.000 1.104 310 I CB 1.973 39.980 38.000 0.010 0.000 1.264 310 I HN 0.022 nan 8.210 nan 0.000 0.438 311 T N 6.516 121.114 114.554 0.072 0.000 2.888 311 T HA 0.735 5.086 4.350 0.000 0.000 0.284 311 T C -0.678 174.132 174.700 0.184 0.000 1.017 311 T CA -0.330 61.782 62.100 0.020 0.000 1.022 311 T CB 1.307 70.153 68.868 -0.036 0.000 1.013 311 T HN 0.425 nan 8.240 nan 0.000 0.465 312 F N -0.727 119.255 119.950 0.053 0.000 2.685 312 F HA 0.814 5.341 4.527 0.000 0.000 0.315 312 F C -0.313 175.520 175.800 0.054 0.000 1.126 312 F CA -1.242 56.811 58.000 0.089 0.000 0.950 312 F CB 0.910 40.032 39.000 0.205 0.000 1.360 312 F HN 0.550 nan 8.300 nan 0.000 0.469 313 T N -0.611 114.101 114.554 0.263 0.000 2.918 313 T HA 0.793 5.143 4.350 0.000 0.000 0.286 313 T C -0.567 174.317 174.700 0.307 0.000 1.026 313 T CA -0.496 61.692 62.100 0.145 0.000 1.031 313 T CB 1.261 70.175 68.868 0.077 0.000 1.046 313 T HN 1.592 nan 8.240 nan 0.000 0.479 314 C N -0.616 118.811 119.300 0.212 0.000 3.288 314 C HA 0.830 5.290 4.460 0.000 0.000 0.318 314 C C -3.110 171.962 174.990 0.137 0.000 1.356 314 C CA -2.336 56.813 59.018 0.217 0.000 1.359 314 C CB 0.730 28.656 27.740 0.311 0.000 1.688 314 C HN 0.681 nan 8.230 nan 0.000 0.467 315 P HA 0.191 nan 4.420 nan 0.000 0.266 315 P C 0.674 178.037 177.300 0.104 0.000 1.193 315 P CA 0.311 63.465 63.100 0.090 0.000 0.770 315 P CB 0.440 32.187 31.700 0.078 0.000 0.836 316 R N 1.520 122.072 120.500 0.086 0.000 2.105 316 R HA -0.138 4.202 4.340 0.000 0.000 0.239 316 R C 2.171 178.546 176.300 0.124 0.000 1.135 316 R CA 2.083 58.249 56.100 0.111 0.000 0.967 316 R CB -0.739 29.608 30.300 0.077 0.000 0.861 316 R HN 0.620 nan 8.270 nan 0.000 0.442 317 S N 0.738 116.491 115.700 0.088 0.000 2.419 317 S HA -0.128 4.342 4.470 0.000 0.000 0.233 317 S C 1.175 175.820 174.600 0.075 0.000 1.016 317 S CA 1.358 59.602 58.200 0.072 0.000 0.974 317 S CB -0.028 63.204 63.200 0.054 0.000 0.786 317 S HN 0.202 nan 8.310 nan 0.000 0.492 318 D N 1.395 121.853 120.400 0.096 0.000 2.348 318 D HA 0.197 4.837 4.640 0.000 0.000 0.211 318 D C 2.015 178.387 176.300 0.120 0.000 0.998 318 D CA 0.765 54.825 54.000 0.099 0.000 0.873 318 D CB -0.626 40.242 40.800 0.112 0.000 0.925 318 D HN 0.525 nan 8.370 nan 0.000 0.524 319 G N 1.251 110.152 108.800 0.168 0.000 2.446 319 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 319 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 319 G C 1.632 176.482 174.900 -0.084 0.000 1.168 319 G CA 0.655 45.896 45.100 0.235 0.000 0.771 319 G HN 0.245 nan 8.290 nan 0.000 0.551 320 R N 0.210 120.615 120.500 -0.158 0.000 2.083 320 R HA -0.081 4.259 4.340 0.000 0.000 0.237 320 R C 2.604 178.840 176.300 -0.107 0.000 1.137 320 R CA 1.695 57.660 56.100 -0.225 0.000 0.951 320 R CB -0.290 29.927 30.300 -0.137 0.000 0.851 320 R HN 0.302 nan 8.270 nan 0.000 0.434 321 R N 0.192 120.675 120.500 -0.029 0.000 2.073 321 R HA -0.073 4.267 4.340 0.000 0.000 0.234 321 R C 2.203 178.524 176.300 0.036 0.000 1.134 321 R CA 1.770 57.875 56.100 0.007 0.000 0.952 321 R CB -0.491 29.826 30.300 0.028 0.000 0.850 321 R HN 0.373 nan 8.270 nan 0.000 0.433 322 A N 0.280 123.146 122.820 0.077 0.000 1.917 322 A HA -0.215 4.105 4.320 0.000 0.000 0.219 322 A C 2.083 179.741 177.584 0.122 0.000 1.182 322 A CA 1.811 53.939 52.037 0.152 0.000 0.633 322 A CB -0.464 18.707 19.000 0.285 0.000 0.819 322 A HN 0.278 nan 8.150 nan 0.000 0.448 323 M N -0.604 119.017 119.600 0.035 0.000 2.132 323 M HA -0.107 4.373 4.480 0.000 0.000 0.263 323 M C 1.914 178.223 176.300 0.016 0.000 1.065 323 M CA 1.456 56.758 55.300 0.003 0.000 1.122 323 M CB -1.514 30.998 32.600 -0.147 0.000 1.365 323 M HN 0.547 nan 8.290 nan 0.000 0.411 324 E N 0.146 120.342 120.200 -0.007 0.000 2.085 324 E HA -0.179 4.171 4.350 0.000 0.000 0.194 324 E C 2.045 178.666 176.600 0.034 0.000 0.994 324 E CA 0.993 57.395 56.400 0.004 0.000 0.801 324 E CB 0.003 29.699 29.700 -0.007 0.000 0.743 324 E HN 0.321 nan 8.360 nan 0.000 0.453 325 I N 0.856 121.457 120.570 0.052 0.000 2.163 325 I HA -0.236 3.934 4.170 0.000 0.000 0.240 325 I C 2.409 178.593 176.117 0.112 0.000 1.081 325 I CA 1.338 62.678 61.300 0.067 0.000 1.353 325 I CB -0.978 37.064 38.000 0.069 0.000 1.054 325 I HN 0.182 nan 8.210 nan 0.000 0.407 326 L N 0.065 121.390 121.223 0.169 0.000 2.141 326 L HA -0.163 4.177 4.340 0.000 0.000 0.209 326 L C 2.587 179.639 176.870 0.304 0.000 1.094 326 L CA 0.927 55.960 54.840 0.320 0.000 0.763 326 L CB -0.580 41.645 42.059 0.277 0.000 0.908 326 L HN 0.179 nan 8.230 nan 0.000 0.437 327 K N 0.346 120.842 120.400 0.160 0.000 2.057 327 K HA -0.125 4.195 4.320 0.000 0.000 0.207 327 K C 2.095 178.723 176.600 0.046 0.000 1.049 327 K CA 1.046 57.397 56.287 0.106 0.000 0.931 327 K CB -0.118 32.416 32.500 0.058 0.000 0.714 327 K HN 0.223 nan 8.250 nan 0.000 0.440 328 K N 0.651 121.065 120.400 0.023 0.000 2.063 328 K HA -0.108 4.212 4.320 0.000 0.000 0.208 328 K C 2.045 178.590 176.600 -0.090 0.000 1.048 328 K CA 0.843 57.115 56.287 -0.025 0.000 0.928 328 K CB -0.282 32.208 32.500 -0.017 0.000 0.713 328 K HN 0.033 nan 8.250 nan 0.000 0.442 329 L N 1.731 122.882 121.223 -0.119 0.000 2.275 329 L HA -0.086 4.254 4.340 0.000 0.000 0.215 329 L C 2.537 179.011 176.870 -0.661 0.000 1.119 329 L CA 1.308 55.919 54.840 -0.381 0.000 0.790 329 L CB -0.826 40.988 42.059 -0.408 0.000 0.919 329 L HN 0.276 nan 8.230 nan 0.000 0.443 330 Q N -0.615 119.001 119.800 -0.306 0.000 2.020 330 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 330 Q C 2.198 178.084 176.000 -0.190 0.000 0.982 330 Q CA 2.130 57.829 55.803 -0.172 0.000 0.838 330 Q CB 0.051 28.859 28.738 0.116 0.000 0.899 330 Q HN 0.312 nan 8.270 nan 0.000 0.423 331 V N 1.240 121.082 119.914 -0.120 0.000 2.233 331 V HA -0.341 3.780 4.120 0.000 0.000 0.247 331 V C 2.372 178.386 176.094 -0.134 0.000 1.050 331 V CA 2.364 64.606 62.300 -0.096 0.000 1.010 331 V CB -0.865 30.921 31.823 -0.063 0.000 0.637 331 V HN 0.468 nan 8.190 nan 0.000 0.444 332 Q N 0.120 119.821 119.800 -0.165 0.000 1.975 332 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 332 Q C 1.670 177.539 176.000 -0.218 0.000 0.990 332 Q CA 1.570 57.272 55.803 -0.167 0.000 0.845 332 Q CB -0.671 27.968 28.738 -0.165 0.000 0.913 332 Q HN 0.720 nan 8.270 nan 0.000 0.420 333 G N 0.088 108.670 108.800 -0.364 0.000 2.468 333 G HA2 -0.073 3.887 3.960 0.000 0.000 0.264 333 G HA3 -0.073 3.887 3.960 0.000 0.000 0.264 333 G C 0.344 175.030 174.900 -0.356 0.000 1.460 333 G CA -0.226 44.610 45.100 -0.441 0.000 1.060 333 G HN 0.207 nan 8.290 nan 0.000 0.543 334 N N -1.086 117.400 118.700 -0.358 0.000 2.194 334 N HA 0.099 4.839 4.740 0.000 0.000 0.231 334 N C -0.355 175.179 175.510 0.040 0.000 1.247 334 N CA -0.487 52.492 53.050 -0.119 0.000 0.884 334 N CB 0.370 38.834 38.487 -0.040 0.000 1.146 334 N HN 0.377 nan 8.380 nan 0.000 0.516 335 W N 1.083 122.384 121.300 0.000 0.000 2.123 335 W HA 0.147 4.808 4.660 0.000 0.000 0.351 335 W C 1.663 178.184 176.519 0.003 0.000 1.292 335 W CA -0.301 57.046 57.345 0.002 0.000 1.263 335 W CB -0.604 28.857 29.460 0.001 0.000 1.165 335 W HN -0.101 nan 8.180 nan 0.000 0.590 336 T N 0.964 115.669 114.554 0.251 0.000 2.978 336 T HA -0.060 4.290 4.350 0.000 0.000 0.262 336 T C 0.428 175.206 174.700 0.130 0.000 1.063 336 T CA 0.866 63.050 62.100 0.140 0.000 1.140 336 T CB 0.032 68.955 68.868 0.092 0.000 0.886 336 T HN 0.449 nan 8.240 nan 0.000 0.470 337 N N -0.857 117.935 118.700 0.154 0.000 3.265 337 N HA 0.381 5.121 4.740 0.000 0.000 0.235 337 N C -2.306 173.267 175.510 0.105 0.000 1.343 337 N CA -0.500 52.617 53.050 0.113 0.000 0.904 337 N CB 1.776 40.299 38.487 0.061 0.000 1.492 337 N HN -0.195 nan 8.380 nan 0.000 0.504 338 V N 2.575 122.544 119.914 0.092 0.000 2.482 338 V HA 0.458 4.578 4.120 0.000 0.000 0.295 338 V C -0.298 175.821 176.094 0.042 0.000 1.026 338 V CA -0.626 61.707 62.300 0.055 0.000 0.856 338 V CB 1.318 33.205 31.823 0.107 0.000 1.001 338 V HN 0.450 nan 8.190 nan 0.000 0.424 339 L N 4.360 125.587 121.223 0.006 0.000 2.343 339 L HA 0.609 4.949 4.340 0.000 0.000 0.275 339 L C -0.960 175.944 176.870 0.056 0.000 1.056 339 L CA -0.734 54.117 54.840 0.019 0.000 0.804 339 L CB 1.301 43.345 42.059 -0.025 0.000 1.203 339 L HN 0.609 nan 8.230 nan 0.000 0.440 340 Y N 1.444 121.706 120.300 -0.064 0.000 2.425 340 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 340 Y C -1.233 174.633 175.900 -0.058 0.000 0.969 340 Y CA -1.013 57.045 58.100 -0.070 0.000 1.052 340 Y CB 1.832 40.267 38.460 -0.041 0.000 1.215 340 Y HN 0.543 nan 8.280 nan 0.000 0.451 341 D N 4.026 123.955 120.400 -0.785 0.000 2.616 341 D HA 0.191 4.832 4.640 0.000 0.000 0.238 341 D C -1.229 174.685 176.300 -0.642 0.000 1.354 341 D CA -0.506 53.170 54.000 -0.540 0.000 0.970 341 D CB 0.978 41.609 40.800 -0.282 0.000 1.369 341 D HN 0.652 nan 8.370 nan 0.000 0.585 342 D N 2.117 122.224 120.400 -0.488 0.000 2.593 342 D HA 0.064 4.704 4.640 0.000 0.000 0.241 342 D C 0.030 176.255 176.300 -0.125 0.000 1.257 342 D CA -0.045 53.782 54.000 -0.289 0.000 0.828 342 D CB 0.148 40.866 40.800 -0.136 0.000 1.049 342 D HN 0.400 nan 8.370 nan 0.000 0.490 343 Q N 0.398 120.126 119.800 -0.118 0.000 2.129 343 Q HA 0.257 4.597 4.340 0.000 0.000 0.274 343 Q C -0.608 175.353 176.000 -0.064 0.000 0.854 343 Q CA -0.301 55.462 55.803 -0.066 0.000 1.123 343 Q CB 2.142 30.852 28.738 -0.047 0.000 1.226 343 Q HN 0.134 nan 8.270 nan 0.000 0.454 344 V N 0.003 119.868 119.914 -0.081 0.000 2.617 344 V HA 0.829 4.949 4.120 0.000 0.000 0.298 344 V C -0.024 176.047 176.094 -0.038 0.000 1.048 344 V CA -0.177 62.084 62.300 -0.064 0.000 0.964 344 V CB 1.494 33.265 31.823 -0.087 0.000 1.004 344 V HN 0.353 nan 8.190 nan 0.000 0.466 345 G N 4.156 112.944 108.800 -0.021 0.000 2.498 345 G HA2 0.603 4.563 3.960 0.000 0.000 0.312 345 G HA3 0.603 4.563 3.960 0.000 0.000 0.312 345 G C -1.464 173.441 174.900 0.010 0.000 1.230 345 G CA -0.778 44.319 45.100 -0.004 0.000 0.968 345 G HN 0.797 nan 8.290 nan 0.000 0.481 346 K N 0.263 120.676 120.400 0.021 0.000 2.463 346 K HA 0.605 4.925 4.320 0.000 0.000 0.255 346 K C -1.620 175.013 176.600 0.054 0.000 0.942 346 K CA -0.643 55.667 56.287 0.038 0.000 0.814 346 K CB 2.322 34.842 32.500 0.032 0.000 1.122 346 K HN 0.387 nan 8.250 nan 0.000 0.425 347 V N 2.828 122.794 119.914 0.087 0.000 2.735 347 V HA 0.665 4.785 4.120 0.000 0.000 0.310 347 V C -1.393 174.813 176.094 0.187 0.000 1.061 347 V CA -0.177 62.190 62.300 0.112 0.000 0.913 347 V CB 2.205 34.080 31.823 0.088 0.000 1.005 347 V HN 0.888 nan 8.190 nan 0.000 0.428 348 S N 5.488 121.292 115.700 0.174 0.000 2.569 348 S HA 0.784 5.254 4.470 0.000 0.000 0.280 348 S C -1.396 173.324 174.600 0.201 0.000 1.111 348 S CA -0.513 57.797 58.200 0.184 0.000 0.887 348 S CB 1.807 65.057 63.200 0.084 0.000 1.095 348 S HN 0.882 nan 8.310 nan 0.000 0.476 349 L N 2.480 123.817 121.223 0.191 0.000 2.381 349 L HA 0.805 5.145 4.340 0.000 0.000 0.274 349 L C -1.463 175.392 176.870 -0.025 0.000 0.988 349 L CA -0.383 54.511 54.840 0.090 0.000 0.824 349 L CB 1.511 43.659 42.059 0.148 0.000 1.263 349 L HN 0.495 nan 8.230 nan 0.000 0.410 350 V N 3.641 123.528 119.914 -0.044 0.000 2.680 350 V HA 1.012 5.132 4.120 0.000 0.000 0.309 350 V C 0.138 176.185 176.094 -0.077 0.000 1.052 350 V CA -0.115 62.154 62.300 -0.052 0.000 0.908 350 V CB 1.662 33.473 31.823 -0.019 0.000 1.001 350 V HN 1.000 nan 8.190 nan 0.000 0.431 351 G N 1.692 110.449 108.800 -0.071 0.000 2.387 351 G HA2 0.539 4.499 3.960 0.000 0.000 0.309 351 G HA3 0.539 4.499 3.960 0.000 0.000 0.309 351 G C 0.187 175.060 174.900 -0.044 0.000 1.641 351 G CA 0.163 45.224 45.100 -0.065 0.000 0.904 351 G HN 1.007 nan 8.290 nan 0.000 0.661 352 A N 0.838 123.642 122.820 -0.027 0.000 2.024 352 A HA 0.190 4.510 4.320 0.000 0.000 0.220 352 A C 2.613 180.197 177.584 -0.001 0.000 1.164 352 A CA 2.800 54.829 52.037 -0.013 0.000 0.643 352 A CB -0.550 18.444 19.000 -0.010 0.000 0.806 352 A HN 1.883 nan 8.150 nan 0.000 0.451 353 G N 0.167 108.969 108.800 0.003 0.000 2.498 353 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 353 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 353 G C 1.470 176.419 174.900 0.082 0.000 1.119 353 G CA 1.180 46.307 45.100 0.046 0.000 0.766 353 G HN 0.786 nan 8.290 nan 0.000 0.552 354 M N -0.741 118.868 119.600 0.015 0.000 2.541 354 M HA 0.383 4.863 4.480 0.000 0.000 0.252 354 M C 1.059 177.371 176.300 0.020 0.000 1.125 354 M CA 0.264 55.564 55.300 -0.001 0.000 1.091 354 M CB 0.196 32.750 32.600 -0.077 0.000 1.420 354 M HN -0.104 nan 8.290 nan 0.000 0.486 355 K N 1.668 122.080 120.400 0.019 0.000 2.322 355 K HA 0.154 4.474 4.320 0.000 0.000 0.283 355 K C -0.081 176.547 176.600 0.047 0.000 1.042 355 K CA 0.537 56.836 56.287 0.020 0.000 0.958 355 K CB 0.441 32.945 32.500 0.007 0.000 0.984 355 K HN 0.470 nan 8.250 nan 0.000 0.473 356 S N 1.391 117.119 115.700 0.046 0.000 3.261 356 S HA -0.223 4.247 4.470 0.000 0.000 0.287 356 S C -0.519 174.144 174.600 0.106 0.000 1.281 356 S CA 1.124 59.355 58.200 0.052 0.000 1.053 356 S CB -1.859 61.354 63.200 0.023 0.000 1.251 356 S HN 0.894 nan 8.310 nan 0.000 0.659 357 H N 1.005 120.077 119.070 0.004 0.000 2.800 357 H HA 0.427 4.983 4.556 -0.000 0.000 0.322 357 H C -2.884 172.458 175.328 0.023 0.000 0.979 357 H CA -2.170 53.887 56.048 0.016 0.000 1.277 357 H CB 1.118 30.893 29.762 0.021 0.000 1.484 357 H HN 0.080 nan 8.280 nan 0.000 0.512 358 P HA 0.168 nan 4.420 nan 0.000 0.274 358 P C 0.702 177.979 177.300 -0.038 0.000 1.231 358 P CA 0.796 63.937 63.100 0.067 0.000 0.790 358 P CB 0.941 32.691 31.700 0.084 0.000 0.951 359 G N -0.182 108.598 108.800 -0.034 0.000 2.176 359 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 359 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 359 G C 0.886 175.773 174.900 -0.023 0.000 0.979 359 G CA 0.218 45.297 45.100 -0.036 0.000 0.641 359 G HN 0.392 nan 8.290 nan 0.000 0.530 360 V N 0.958 120.845 119.914 -0.045 0.000 2.270 360 V HA -0.150 3.970 4.120 0.000 0.000 0.245 360 V C 2.968 179.172 176.094 0.184 0.000 1.043 360 V CA 3.106 65.459 62.300 0.088 0.000 1.014 360 V CB -1.014 30.791 31.823 -0.031 0.000 0.645 360 V HN 0.510 nan 8.190 nan 0.000 0.447 361 T N 0.652 115.246 114.554 0.066 0.000 2.699 361 T HA -0.242 4.108 4.350 0.000 0.000 0.268 361 T C 2.041 176.822 174.700 0.135 0.000 1.036 361 T CA 1.769 63.903 62.100 0.056 0.000 1.147 361 T CB -0.527 68.328 68.868 -0.021 0.000 0.862 361 T HN 0.569 nan 8.240 nan 0.000 0.446 362 A N 1.651 124.527 122.820 0.093 0.000 1.865 362 A HA -0.177 4.143 4.320 0.000 0.000 0.217 362 A C 2.249 179.893 177.584 0.100 0.000 1.191 362 A CA 1.782 53.866 52.037 0.079 0.000 0.623 362 A CB -0.654 18.368 19.000 0.037 0.000 0.826 362 A HN 0.573 nan 8.150 nan 0.000 0.444 363 E N -1.538 118.722 120.200 0.100 0.000 2.110 363 E HA -0.180 4.170 4.350 0.000 0.000 0.193 363 E C 1.760 178.404 176.600 0.073 0.000 0.988 363 E CA 1.177 57.576 56.400 -0.003 0.000 0.804 363 E CB -0.261 29.340 29.700 -0.165 0.000 0.745 363 E HN 0.724 nan 8.360 nan 0.000 0.458 364 F N 1.112 121.177 119.950 0.192 0.000 2.069 364 F HA -0.277 4.250 4.527 0.000 0.000 0.298 364 F C 2.233 178.088 175.800 0.092 0.000 1.113 364 F CA 1.317 59.457 58.000 0.234 0.000 1.214 364 F CB 0.042 39.175 39.000 0.222 0.000 0.978 364 F HN -0.035 nan 8.300 nan 0.000 0.474 365 M N 0.307 120.153 119.600 0.409 0.000 2.159 365 M HA -0.180 4.300 4.480 0.000 0.000 0.263 365 M C 2.003 178.352 176.300 0.080 0.000 1.063 365 M CA 1.541 56.986 55.300 0.242 0.000 1.110 365 M CB -1.492 31.215 32.600 0.178 0.000 1.374 365 M HN 0.275 nan 8.290 nan 0.000 0.411 366 E N 0.455 120.682 120.200 0.045 0.000 2.077 366 E HA -0.111 4.239 4.350 0.000 0.000 0.193 366 E C 2.159 178.728 176.600 -0.052 0.000 0.989 366 E CA 1.245 57.639 56.400 -0.011 0.000 0.800 366 E CB -0.150 29.532 29.700 -0.029 0.000 0.746 366 E HN 0.510 nan 8.360 nan 0.000 0.452 367 A N 0.960 123.725 122.820 -0.092 0.000 1.865 367 A HA -0.204 4.116 4.320 0.000 0.000 0.217 367 A C 2.085 179.600 177.584 -0.114 0.000 1.191 367 A CA 1.294 53.250 52.037 -0.135 0.000 0.623 367 A CB -0.533 18.347 19.000 -0.201 0.000 0.826 367 A HN 0.116 nan 8.150 nan 0.000 0.444 368 L N -0.418 120.731 121.223 -0.124 0.000 2.093 368 L HA -0.076 4.264 4.340 0.000 0.000 0.208 368 L C 2.554 179.398 176.870 -0.043 0.000 1.085 368 L CA 2.010 56.795 54.840 -0.091 0.000 0.755 368 L CB -0.867 41.142 42.059 -0.083 0.000 0.904 368 L HN 0.515 nan 8.230 nan 0.000 0.435 369 R N -0.053 120.432 120.500 -0.025 0.000 2.103 369 R HA -0.196 4.145 4.340 0.000 0.000 0.242 369 R C 1.322 177.607 176.300 -0.024 0.000 1.142 369 R CA 1.951 58.042 56.100 -0.014 0.000 0.960 369 R CB -0.224 30.073 30.300 -0.005 0.000 0.858 369 R HN 0.319 nan 8.270 nan 0.000 0.439 370 D N 0.022 120.401 120.400 -0.035 0.000 2.363 370 D HA -0.056 4.584 4.640 0.000 0.000 0.220 370 D C 1.142 177.422 176.300 -0.034 0.000 0.994 370 D CA 0.806 54.785 54.000 -0.035 0.000 0.890 370 D CB 0.534 41.307 40.800 -0.044 0.000 0.906 370 D HN 0.309 nan 8.370 nan 0.000 0.530 371 V N -2.398 117.495 119.914 -0.036 0.000 3.085 371 V HA 0.295 4.415 4.120 0.000 0.000 0.345 371 V C 0.374 176.453 176.094 -0.025 0.000 1.397 371 V CA -0.537 61.745 62.300 -0.031 0.000 1.165 371 V CB -0.643 31.158 31.823 -0.037 0.000 1.153 371 V HN -0.064 nan 8.190 nan 0.000 0.495 372 N N -0.060 118.627 118.700 -0.021 0.000 2.735 372 N HA -0.165 4.575 4.740 0.000 0.000 0.248 372 N C -0.440 175.063 175.510 -0.013 0.000 1.083 372 N CA 1.014 54.056 53.050 -0.014 0.000 0.703 372 N CB -1.230 37.249 38.487 -0.013 0.000 1.005 372 N HN 0.571 nan 8.380 nan 0.000 0.550 373 V N 1.006 120.911 119.914 -0.015 0.000 2.394 373 V HA 0.280 4.400 4.120 0.000 0.000 0.282 373 V C 0.654 176.749 176.094 0.001 0.000 1.031 373 V CA -0.901 61.392 62.300 -0.010 0.000 0.881 373 V CB 1.598 33.410 31.823 -0.019 0.000 0.982 373 V HN 0.338 nan 8.190 nan 0.000 0.451 374 N N 4.414 123.118 118.700 0.005 0.000 2.472 374 N HA 0.381 5.121 4.740 0.000 0.000 0.277 374 N C -0.833 174.692 175.510 0.025 0.000 1.081 374 N CA -0.522 52.536 53.050 0.013 0.000 0.973 374 N CB 0.989 39.480 38.487 0.006 0.000 1.105 374 N HN 0.572 nan 8.380 nan 0.000 0.470 375 I N 3.483 124.077 120.570 0.039 0.000 2.301 375 I HA 0.075 4.245 4.170 0.000 0.000 0.292 375 I C 1.193 177.332 176.117 0.036 0.000 1.046 375 I CA -0.097 61.238 61.300 0.059 0.000 1.282 375 I CB 1.077 39.132 38.000 0.092 0.000 1.409 375 I HN 0.584 nan 8.210 nan 0.000 0.484 376 E N 5.483 125.698 120.200 0.025 0.000 2.166 376 E HA 0.191 4.541 4.350 0.000 0.000 0.192 376 E C 0.008 176.610 176.600 0.004 0.000 0.967 376 E CA 0.488 56.892 56.400 0.007 0.000 0.840 376 E CB 0.802 30.499 29.700 -0.006 0.000 0.795 376 E HN 0.473 nan 8.360 nan 0.000 0.470 377 L N 0.707 121.936 121.223 0.010 0.000 2.472 377 L HA 0.494 4.834 4.340 0.000 0.000 0.260 377 L C -1.822 175.053 176.870 0.007 0.000 0.963 377 L CA -0.615 54.226 54.840 0.002 0.000 0.829 377 L CB 1.969 44.024 42.059 -0.007 0.000 1.348 377 L HN -0.117 nan 8.230 nan 0.000 0.408 378 I N 2.948 123.513 120.570 -0.008 0.000 2.545 378 I HA 0.606 4.776 4.170 0.000 0.000 0.292 378 I C -0.546 175.547 176.117 -0.040 0.000 1.040 378 I CA -0.372 60.910 61.300 -0.031 0.000 1.068 378 I CB 2.155 40.128 38.000 -0.044 0.000 1.251 378 I HN 0.555 nan 8.210 nan 0.000 0.424 379 S N 2.816 118.482 115.700 -0.058 0.000 2.579 379 S HA 0.868 5.338 4.470 0.000 0.000 0.272 379 S C -0.895 173.656 174.600 -0.081 0.000 1.141 379 S CA -0.352 57.816 58.200 -0.053 0.000 0.843 379 S CB 2.038 65.221 63.200 -0.028 0.000 1.122 379 S HN 0.790 nan 8.310 nan 0.000 0.468 380 T N -0.498 114.014 114.554 -0.070 0.000 2.853 380 T HA 0.774 5.124 4.350 0.000 0.000 0.311 380 T C -0.465 174.200 174.700 -0.059 0.000 1.307 380 T CA -0.457 61.594 62.100 -0.083 0.000 1.019 380 T CB 1.141 69.952 68.868 -0.094 0.000 1.264 380 T HN 0.968 nan 8.240 nan 0.000 0.497 381 S N -0.264 115.401 115.700 -0.058 0.000 2.759 381 S HA 0.492 4.962 4.470 0.000 0.000 0.310 381 S C 1.042 175.614 174.600 -0.046 0.000 1.123 381 S CA -0.445 57.729 58.200 -0.043 0.000 0.959 381 S CB 1.574 64.754 63.200 -0.033 0.000 1.172 381 S HN 0.977 nan 8.310 nan 0.000 0.539 382 E N -0.109 120.071 120.200 -0.034 0.000 2.171 382 E HA -0.182 4.168 4.350 0.000 0.000 0.197 382 E C 1.086 177.665 176.600 -0.035 0.000 0.997 382 E CA 1.901 58.283 56.400 -0.030 0.000 0.810 382 E CB -0.361 29.327 29.700 -0.020 0.000 0.738 382 E HN 0.718 nan 8.360 nan 0.000 0.467 383 I N -2.514 118.033 120.570 -0.037 0.000 3.658 383 I HA 0.394 4.564 4.170 0.000 0.000 0.328 383 I C -0.204 175.878 176.117 -0.058 0.000 1.567 383 I CA -0.665 60.609 61.300 -0.042 0.000 1.078 383 I CB 0.730 38.714 38.000 -0.027 0.000 1.267 383 I HN -0.182 nan 8.210 nan 0.000 0.495 384 R N 1.714 122.171 120.500 -0.072 0.000 2.548 384 R HA 0.658 4.998 4.340 0.000 0.000 0.280 384 R C -1.930 174.291 176.300 -0.133 0.000 1.061 384 R CA -0.611 55.439 56.100 -0.084 0.000 0.915 384 R CB 2.350 32.619 30.300 -0.053 0.000 1.210 384 R HN 0.327 nan 8.270 nan 0.000 0.442 385 I N 2.519 122.972 120.570 -0.195 0.000 2.378 385 I HA 0.337 4.507 4.170 0.000 0.000 0.291 385 I C -0.441 175.523 176.117 -0.255 0.000 0.992 385 I CA -0.494 60.594 61.300 -0.353 0.000 1.154 385 I CB 2.213 39.751 38.000 -0.770 0.000 1.315 385 I HN 0.475 nan 8.210 nan 0.000 0.448 386 S N 5.239 120.831 115.700 -0.180 0.000 2.521 386 S HA 0.747 5.217 4.470 0.000 0.000 0.295 386 S C -0.598 173.988 174.600 -0.025 0.000 1.098 386 S CA -0.692 57.483 58.200 -0.042 0.000 0.999 386 S CB 2.259 65.451 63.200 -0.014 0.000 1.034 386 S HN 0.459 nan 8.310 nan 0.000 0.483 387 V N 1.099 121.066 119.914 0.089 0.000 2.876 387 V HA 0.685 4.806 4.120 0.000 0.000 0.312 387 V C -1.079 175.065 176.094 0.083 0.000 1.085 387 V CA -1.030 61.329 62.300 0.098 0.000 0.945 387 V CB 1.406 33.356 31.823 0.211 0.000 1.017 387 V HN 0.763 nan 8.190 nan 0.000 0.428 388 L N 4.778 126.029 121.223 0.048 0.000 2.307 388 L HA 0.746 5.086 4.340 0.000 0.000 0.282 388 L C -0.145 176.741 176.870 0.026 0.000 1.051 388 L CA -0.514 54.341 54.840 0.026 0.000 0.804 388 L CB 1.502 43.561 42.059 -0.001 0.000 1.197 388 L HN 0.850 nan 8.230 nan 0.000 0.431 389 I N -1.039 119.541 120.570 0.017 0.000 3.279 389 I HA 0.561 4.731 4.170 0.000 0.000 0.315 389 I C -0.538 175.575 176.117 -0.007 0.000 1.187 389 I CA -1.385 59.921 61.300 0.010 0.000 0.953 389 I CB 1.639 39.651 38.000 0.019 0.000 1.279 389 I HN 0.369 nan 8.210 nan 0.000 0.465 390 R N 2.114 122.607 120.500 -0.010 0.000 2.585 390 R HA 0.016 4.356 4.340 0.000 0.000 0.275 390 R C 1.132 177.424 176.300 -0.014 0.000 1.018 390 R CA 0.462 56.552 56.100 -0.017 0.000 1.072 390 R CB 0.225 30.515 30.300 -0.015 0.000 0.953 390 R HN 0.903 nan 8.270 nan 0.000 0.419 391 E N 1.599 121.788 120.200 -0.018 0.000 2.160 391 E HA -0.232 4.118 4.350 0.000 0.000 0.195 391 E C 0.145 176.738 176.600 -0.011 0.000 0.991 391 E CA 1.263 57.655 56.400 -0.013 0.000 0.810 391 E CB 0.019 29.710 29.700 -0.016 0.000 0.742 391 E HN 0.418 nan 8.360 nan 0.000 0.466 392 D N 1.138 121.531 120.400 -0.012 0.000 2.309 392 D HA -0.115 4.525 4.640 0.000 0.000 0.212 392 D C 0.878 177.171 176.300 -0.012 0.000 0.968 392 D CA 0.920 54.913 54.000 -0.011 0.000 0.882 392 D CB -0.172 40.621 40.800 -0.011 0.000 0.918 392 D HN 0.228 nan 8.370 nan 0.000 0.503 393 D N -0.471 119.922 120.400 -0.011 0.000 2.339 393 D HA 0.062 4.702 4.640 0.000 0.000 0.217 393 D C 2.167 178.460 176.300 -0.012 0.000 1.050 393 D CA -0.111 53.882 54.000 -0.012 0.000 0.856 393 D CB 0.230 41.023 40.800 -0.010 0.000 0.922 393 D HN 0.230 nan 8.370 nan 0.000 0.518 394 L N 0.570 121.788 121.223 -0.008 0.000 2.017 394 L HA -0.195 4.145 4.340 0.000 0.000 0.208 394 L C 1.798 178.663 176.870 -0.010 0.000 1.073 394 L CA 1.234 56.071 54.840 -0.005 0.000 0.745 394 L CB -0.113 41.946 42.059 -0.001 0.000 0.894 394 L HN -0.059 nan 8.230 nan 0.000 0.432 395 D N 0.038 120.429 120.400 -0.014 0.000 2.084 395 D HA -0.171 4.469 4.640 0.000 0.000 0.194 395 D C 2.189 178.476 176.300 -0.021 0.000 0.990 395 D CA 1.564 55.553 54.000 -0.019 0.000 0.826 395 D CB -0.164 40.623 40.800 -0.021 0.000 0.971 395 D HN 0.307 nan 8.370 nan 0.000 0.453 396 A N 0.969 123.776 122.820 -0.022 0.000 1.908 396 A HA -0.114 4.206 4.320 0.000 0.000 0.218 396 A C 2.297 179.862 177.584 -0.032 0.000 1.181 396 A CA 2.523 54.544 52.037 -0.025 0.000 0.627 396 A CB -0.810 18.176 19.000 -0.024 0.000 0.818 396 A HN 0.250 nan 8.150 nan 0.000 0.445 397 A N -0.229 122.571 122.820 -0.035 0.000 1.877 397 A HA 0.163 4.483 4.320 0.000 0.000 0.216 397 A C 2.534 180.089 177.584 -0.049 0.000 1.186 397 A CA 2.180 54.183 52.037 -0.056 0.000 0.620 397 A CB -1.072 17.900 19.000 -0.047 0.000 0.822 397 A HN 1.072 nan 8.150 nan 0.000 0.443 398 A N -0.225 122.585 122.820 -0.017 0.000 1.877 398 A HA -0.162 4.158 4.320 0.000 0.000 0.216 398 A C 2.243 179.848 177.584 0.035 0.000 1.186 398 A CA 1.602 53.647 52.037 0.013 0.000 0.620 398 A CB -0.497 18.510 19.000 0.011 0.000 0.822 398 A HN 0.541 nan 8.150 nan 0.000 0.443 399 R N -0.510 119.992 120.500 0.004 0.000 2.083 399 R HA -0.124 4.216 4.340 0.000 0.000 0.237 399 R C 2.490 178.814 176.300 0.040 0.000 1.137 399 R CA 1.375 57.482 56.100 0.012 0.000 0.951 399 R CB -0.503 29.787 30.300 -0.017 0.000 0.851 399 R HN 0.524 nan 8.270 nan 0.000 0.434 400 A N 1.020 123.838 122.820 -0.003 0.000 1.902 400 A HA -0.124 4.196 4.320 0.000 0.000 0.217 400 A C 2.184 179.751 177.584 -0.028 0.000 1.181 400 A CA 1.165 53.183 52.037 -0.031 0.000 0.623 400 A CB -0.519 18.440 19.000 -0.068 0.000 0.818 400 A HN 0.175 nan 8.150 nan 0.000 0.443 401 L N -1.815 119.397 121.223 -0.019 0.000 2.027 401 L HA -0.193 4.147 4.340 0.000 0.000 0.206 401 L C 2.623 179.613 176.870 0.200 0.000 1.074 401 L CA 1.845 56.717 54.840 0.053 0.000 0.745 401 L CB -0.688 41.361 42.059 -0.017 0.000 0.898 401 L HN 0.628 nan 8.230 nan 0.000 0.433 402 H N -0.234 118.883 119.070 0.079 0.000 2.352 402 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 402 H C 2.327 177.701 175.328 0.076 0.000 1.097 402 H CA 2.044 58.148 56.048 0.093 0.000 1.311 402 H CB 0.238 30.032 29.762 0.054 0.000 1.377 402 H HN 0.260 nan 8.280 nan 0.000 0.504 403 E N -0.185 120.123 120.200 0.180 0.000 2.047 403 E HA -0.256 4.094 4.350 0.000 0.000 0.191 403 E C 2.267 178.856 176.600 -0.019 0.000 0.987 403 E CA 1.196 57.647 56.400 0.084 0.000 0.799 403 E CB -0.010 29.719 29.700 0.048 0.000 0.752 403 E HN 0.471 nan 8.360 nan 0.000 0.449 404 Q N 0.016 119.760 119.800 -0.093 0.000 2.077 404 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 404 Q C 1.458 177.235 176.000 -0.371 0.000 0.989 404 Q CA 1.911 57.541 55.803 -0.288 0.000 0.853 404 Q CB -0.390 28.065 28.738 -0.472 0.000 0.907 404 Q HN 0.306 nan 8.270 nan 0.000 0.418 405 F N 0.444 120.361 119.950 -0.055 0.000 2.732 405 F HA 0.205 4.732 4.527 0.000 0.000 0.303 405 F C 0.137 175.886 175.800 -0.084 0.000 1.110 405 F CA 0.043 58.007 58.000 -0.059 0.000 1.355 405 F CB 0.071 39.037 39.000 -0.056 0.000 1.081 405 F HN 0.074 nan 8.300 nan 0.000 0.565 406 Q N 0.983 120.795 119.800 0.020 0.000 2.451 406 Q HA -0.211 4.129 4.340 0.000 0.000 0.305 406 Q C -0.515 175.453 176.000 -0.053 0.000 1.345 406 Q CA 0.104 55.902 55.803 -0.008 0.000 0.854 406 Q CB -1.908 26.836 28.738 0.011 0.000 1.162 406 Q HN 0.469 nan 8.270 nan 0.000 0.440 407 L N -0.418 120.672 121.223 -0.221 0.000 2.417 407 L HA 0.312 4.652 4.340 0.000 0.000 0.268 407 L C 1.564 178.334 176.870 -0.166 0.000 1.158 407 L CA 0.605 55.258 54.840 -0.311 0.000 0.819 407 L CB 0.629 42.323 42.059 -0.610 0.000 1.112 407 L HN 0.497 nan 8.230 nan 0.000 0.458 408 G N 2.300 111.092 108.800 -0.013 0.000 2.390 408 G HA2 -0.031 3.929 3.960 0.000 0.000 0.299 408 G HA3 -0.031 3.929 3.960 0.000 0.000 0.299 408 G C 0.696 175.657 174.900 0.102 0.000 1.002 408 G CA 0.550 45.705 45.100 0.091 0.000 0.979 408 G HN 1.402 nan 8.290 nan 0.000 0.513 409 G N 0.000 108.834 108.800 0.056 0.000 5.446 409 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 409 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 409 G CA 0.000 45.132 45.100 0.053 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925