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 3hlg_1_A DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLVPRG SHMGSIIDAA AAAGPVVLME TAFRKAVESR QIPGAVIMAR DATA SEQUENCE DASGNLNYTR CFGARTVRRD ENNQLPPLQV DTPCRLAAAT KLLTTIMVLQ DATA SEQUENCE CMERGLVDLD ETVDRLLPDL SAMPVLEGFD DAGNARLRER RGKITLRHLL DATA SEQUENCE THTSGLSYVF LHPLLREYMA QGYLQSAEKF GIQSRLAPPA VNDPGAEWIY DATA SEQUENCE GTNLDWAGKL VERATGLDLE QYLQENICAP LGITDMTFKL QQRPDMLARR DATA SEQUENCE ADQTHRNSAD GRLRYDDSVY FRADGEECFG GQGVFSSPGS YMKVLHSLLK DATA SEQUENCE RDGLLLQPQT VDLMFQPALE PRLEEQMNQH MDASPHINYG GPMPMVLRRS DATA SEQUENCE FGLGGIIALE DLDGENWRRK GSLTFGGGPN IVWQIDPKAG LCTLAFFQLE DATA SEQUENCE PWNDPVCRDL TRTFEHAIYA QYQQG 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.168 175.328 -0.266 0.000 0.993 -11 H CA 0.000 55.866 56.048 -0.303 0.000 1.023 -11 H CB 0.000 29.621 29.762 -0.235 0.000 1.292 -10 H N 0.217 119.171 119.070 -0.194 0.000 2.499 -10 H HA 0.295 4.853 4.556 0.003 0.000 0.352 -10 H C -0.296 175.023 175.328 -0.014 0.000 1.237 -10 H CA -0.359 55.611 56.048 -0.130 0.000 1.343 -10 H CB 0.979 30.613 29.762 -0.212 0.000 1.578 -10 H HN 0.241 nan 8.280 nan 0.000 0.577 -9 S N 0.576 116.351 115.700 0.125 0.000 2.489 -9 S HA 0.046 4.518 4.470 0.003 0.000 0.277 -9 S C 0.487 175.130 174.600 0.071 0.000 1.230 -9 S CA -0.563 57.684 58.200 0.078 0.000 1.053 -9 S CB 0.924 64.156 63.200 0.052 0.000 0.955 -9 S HN 0.592 nan 8.310 nan 0.000 0.488 -8 S N 2.697 118.435 115.700 0.064 0.000 2.596 -8 S HA 0.339 4.811 4.470 0.003 0.000 0.298 -8 S C 1.460 176.081 174.600 0.035 0.000 1.255 -8 S CA 0.779 59.011 58.200 0.054 0.000 1.083 -8 S CB -0.699 62.529 63.200 0.047 0.000 0.837 -8 S HN 1.378 nan 8.310 nan 0.000 0.499 -7 G N 3.507 112.324 108.800 0.027 0.000 2.176 -7 G HA2 -0.196 3.766 3.960 0.003 0.000 0.253 -7 G HA3 -0.196 3.766 3.960 0.003 0.000 0.253 -7 G C -0.102 174.800 174.900 0.003 0.000 0.979 -7 G CA 0.351 45.459 45.100 0.013 0.000 0.641 -7 G HN 0.740 nan 8.290 nan 0.000 0.530 -6 L N 0.785 122.010 121.223 0.002 0.000 2.346 -6 L HA 0.614 4.955 4.340 0.003 0.000 0.276 -6 L C 0.863 177.710 176.870 -0.038 0.000 1.006 -6 L CA -1.435 53.399 54.840 -0.010 0.000 0.817 -6 L CB 2.082 44.143 42.059 0.003 0.000 1.272 -6 L HN -0.096 nan 8.230 nan 0.000 0.421 -5 V N 3.831 123.716 119.914 -0.049 0.000 2.617 -5 V HA 0.030 4.152 4.120 0.003 0.000 0.304 -5 V C -1.616 174.412 176.094 -0.110 0.000 1.040 -5 V CA -0.729 61.522 62.300 -0.082 0.000 1.149 -5 V CB 0.350 32.137 31.823 -0.061 0.000 0.914 -5 V HN 0.646 nan 8.190 nan 0.000 0.487 -4 P HA 0.218 nan 4.420 nan 0.000 0.252 -4 P C -0.097 177.128 177.300 -0.126 0.000 1.727 -4 P CA -0.239 62.706 63.100 -0.258 0.000 1.134 -4 P CB 0.198 31.437 31.700 -0.769 0.000 1.876 -3 R N 1.154 121.617 120.500 -0.061 0.000 2.571 -3 R HA 0.417 4.758 4.340 0.003 0.000 0.259 -3 R C 1.093 177.372 176.300 -0.035 0.000 1.226 -3 R CA -0.512 55.562 56.100 -0.045 0.000 1.157 -3 R CB -0.147 30.133 30.300 -0.033 0.000 1.220 -3 R HN 0.319 nan 8.270 nan 0.000 0.605 -2 G N 0.032 108.800 108.800 -0.053 0.000 2.305 -2 G HA2 0.040 4.002 3.960 0.003 0.000 0.243 -2 G HA3 0.040 4.002 3.960 0.003 0.000 0.243 -2 G C 0.780 175.639 174.900 -0.068 0.000 1.288 -2 G CA 0.086 45.129 45.100 -0.095 0.000 0.901 -2 G HN 0.568 nan 8.290 nan 0.000 0.516 -1 S N 1.195 116.848 115.700 -0.079 0.000 2.505 -1 S HA 0.173 4.645 4.470 0.003 0.000 0.216 -1 S C 0.759 175.432 174.600 0.123 0.000 1.018 -1 S CA 0.396 58.628 58.200 0.054 0.000 0.911 -1 S CB 0.002 63.296 63.200 0.156 0.000 0.818 -1 S HN 0.921 nan 8.310 nan 0.000 0.497 0 H N -1.577 117.501 119.070 0.013 0.000 2.943 0 H HA 0.489 5.047 4.556 0.003 0.000 0.323 0 H C 0.461 175.796 175.328 0.010 0.000 1.296 0 H CA -0.953 55.102 56.048 0.011 0.000 1.155 0 H CB 0.172 29.940 29.762 0.010 0.000 1.882 0 H HN -0.089 nan 8.280 nan 0.000 0.553 1 M N 0.741 120.402 119.600 0.102 0.000 2.279 1 M HA -0.035 4.447 4.480 0.003 0.000 0.264 1 M C 2.138 178.438 176.300 -0.000 0.000 1.062 1 M CA 1.623 56.943 55.300 0.033 0.000 1.099 1 M CB -1.489 31.144 32.600 0.056 0.000 1.394 1 M HN 0.901 nan 8.290 nan 0.000 0.426 2 G N -0.156 108.681 108.800 0.061 0.000 2.421 2 G HA2 -0.171 3.791 3.960 0.003 0.000 0.216 2 G HA3 -0.171 3.791 3.960 0.003 0.000 0.216 2 G C 1.489 176.315 174.900 -0.123 0.000 1.171 2 G CA 1.227 46.349 45.100 0.037 0.000 0.775 2 G HN 0.596 nan 8.290 nan 0.000 0.543 3 S N -0.454 115.000 115.700 -0.409 0.000 2.593 3 S HA 0.297 4.769 4.470 0.003 0.000 0.217 3 S C 1.892 176.375 174.600 -0.194 0.000 0.966 3 S CA -0.074 57.942 58.200 -0.306 0.000 0.914 3 S CB 0.083 63.034 63.200 -0.416 0.000 0.776 3 S HN 0.339 nan 8.310 nan 0.000 0.523 4 I N 0.478 120.951 120.570 -0.162 0.000 2.927 4 I HA 0.163 4.334 4.170 0.003 0.000 0.268 4 I C 1.983 178.070 176.117 -0.050 0.000 1.153 4 I CA 0.411 61.659 61.300 -0.086 0.000 1.459 4 I CB -0.025 37.936 38.000 -0.065 0.000 1.149 4 I HN 0.236 nan 8.210 nan 0.000 0.443 5 I N 1.080 121.625 120.570 -0.042 0.000 2.252 5 I HA -0.274 3.898 4.170 0.003 0.000 0.245 5 I C 1.691 177.796 176.117 -0.019 0.000 1.102 5 I CA 1.418 62.706 61.300 -0.020 0.000 1.385 5 I CB -0.327 37.668 38.000 -0.009 0.000 1.064 5 I HN 0.196 nan 8.210 nan 0.000 0.414 6 D N 1.012 121.395 120.400 -0.028 0.000 2.269 6 D HA -0.046 4.595 4.640 0.003 0.000 0.208 6 D C 2.200 178.486 176.300 -0.023 0.000 0.963 6 D CA 1.047 55.035 54.000 -0.021 0.000 0.864 6 D CB -0.128 40.660 40.800 -0.020 0.000 0.936 6 D HN 0.294 nan 8.370 nan 0.000 0.505 7 A N 0.542 123.341 122.820 -0.034 0.000 2.019 7 A HA 0.116 4.438 4.320 0.003 0.000 0.219 7 A C 1.410 178.984 177.584 -0.017 0.000 1.164 7 A CA 1.243 53.262 52.037 -0.030 0.000 0.644 7 A CB -0.230 18.746 19.000 -0.040 0.000 0.805 7 A HN 0.202 nan 8.150 nan 0.000 0.449 8 A N -0.065 122.748 122.820 -0.013 0.000 2.280 8 A HA 0.671 4.993 4.320 0.003 0.000 0.320 8 A C 0.435 178.018 177.584 -0.000 0.000 1.366 8 A CA 0.052 52.087 52.037 -0.003 0.000 0.938 8 A CB -0.161 18.839 19.000 -0.000 0.000 1.157 8 A HN 1.066 nan 8.150 nan 0.000 0.536 9 A N 2.293 125.114 122.820 0.002 0.000 2.425 9 A HA 0.593 4.914 4.320 0.003 0.000 0.242 9 A C 0.996 178.584 177.584 0.007 0.000 1.077 9 A CA 0.258 52.297 52.037 0.004 0.000 0.781 9 A CB -0.040 18.963 19.000 0.004 0.000 1.020 9 A HN 2.126 nan 8.150 nan 0.000 0.494 10 A N 0.931 123.754 122.820 0.005 0.000 2.520 10 A HA 0.484 4.806 4.320 0.003 0.000 0.235 10 A C 0.900 178.489 177.584 0.010 0.000 1.065 10 A CA 0.291 52.332 52.037 0.006 0.000 0.764 10 A CB -0.376 18.626 19.000 0.003 0.000 1.002 10 A HN 2.230 nan 8.150 nan 0.000 0.502 11 A N 2.270 125.099 122.820 0.015 0.000 2.491 11 A HA 0.511 4.833 4.320 0.003 0.000 0.261 11 A C 1.008 178.602 177.584 0.016 0.000 1.101 11 A CA 0.285 52.336 52.037 0.023 0.000 0.772 11 A CB -0.568 18.450 19.000 0.031 0.000 1.043 11 A HN 1.654 nan 8.150 nan 0.000 0.501 12 G N 2.610 111.419 108.800 0.014 0.000 2.621 12 G HA2 0.413 4.375 3.960 0.003 0.000 0.271 12 G HA3 0.413 4.375 3.960 0.003 0.000 0.271 12 G C -1.436 173.467 174.900 0.006 0.000 1.236 12 G CA -0.962 44.135 45.100 -0.005 0.000 0.958 12 G HN 0.447 nan 8.290 nan 0.000 0.512 13 P HA -0.123 nan 4.420 nan 0.000 0.216 13 P C 2.076 179.402 177.300 0.043 0.000 1.153 13 P CA 0.735 63.836 63.100 0.002 0.000 0.858 13 P CB 0.077 31.759 31.700 -0.031 0.000 0.789 14 V N -0.703 119.234 119.914 0.038 0.000 2.307 14 V HA -0.180 3.941 4.120 0.003 0.000 0.245 14 V C 2.468 178.660 176.094 0.163 0.000 1.045 14 V CA 1.643 64.004 62.300 0.103 0.000 1.024 14 V CB -1.161 30.713 31.823 0.086 0.000 0.651 14 V HN -0.045 nan 8.190 nan 0.000 0.449 15 V N -0.100 119.893 119.914 0.132 0.000 2.343 15 V HA -0.263 3.859 4.120 0.003 0.000 0.247 15 V C 2.316 178.486 176.094 0.126 0.000 1.051 15 V CA 1.945 64.328 62.300 0.137 0.000 1.036 15 V CB -0.550 31.333 31.823 0.101 0.000 0.654 15 V HN 0.445 nan 8.190 nan 0.000 0.451 16 L N -0.846 120.435 121.223 0.096 0.000 2.083 16 L HA -0.213 4.129 4.340 0.003 0.000 0.209 16 L C 2.557 179.492 176.870 0.109 0.000 1.083 16 L CA 1.683 56.572 54.840 0.082 0.000 0.752 16 L CB -0.547 41.544 42.059 0.053 0.000 0.899 16 L HN 0.375 nan 8.230 nan 0.000 0.433 17 M N 0.190 119.880 119.600 0.149 0.000 2.132 17 M HA -0.196 4.286 4.480 0.003 0.000 0.263 17 M C 1.980 178.451 176.300 0.285 0.000 1.065 17 M CA 1.854 57.286 55.300 0.221 0.000 1.122 17 M CB -0.406 32.357 32.600 0.272 0.000 1.365 17 M HN 0.263 nan 8.290 nan 0.000 0.411 18 E N -0.393 119.965 120.200 0.263 0.000 2.118 18 E HA -0.175 4.177 4.350 0.003 0.000 0.195 18 E C 1.800 178.499 176.600 0.165 0.000 0.992 18 E CA 1.972 58.535 56.400 0.270 0.000 0.804 18 E CB -0.230 29.686 29.700 0.360 0.000 0.741 18 E HN 0.556 nan 8.360 nan 0.000 0.458 19 T N 1.021 115.660 114.554 0.141 0.000 2.720 19 T HA -0.197 4.155 4.350 0.003 0.000 0.268 19 T C 2.019 176.741 174.700 0.036 0.000 1.037 19 T CA 1.293 63.446 62.100 0.087 0.000 1.144 19 T CB -0.278 68.633 68.868 0.071 0.000 0.864 19 T HN 0.281 nan 8.240 nan 0.000 0.444 20 A N 0.839 123.677 122.820 0.030 0.000 1.883 20 A HA -0.069 4.253 4.320 0.003 0.000 0.217 20 A C 2.017 179.505 177.584 -0.161 0.000 1.186 20 A CA 1.521 53.525 52.037 -0.055 0.000 0.624 20 A CB -1.097 17.867 19.000 -0.061 0.000 0.822 20 A HN 0.486 nan 8.150 nan 0.000 0.444 21 F N -0.330 119.429 119.950 -0.319 0.000 2.102 21 F HA -0.160 4.371 4.527 0.006 0.000 0.298 21 F C 2.678 178.206 175.800 -0.453 0.000 1.105 21 F CA 1.869 59.516 58.000 -0.587 0.000 1.239 21 F CB -0.254 37.871 39.000 -1.460 0.000 0.991 21 F HN 0.099 nan 8.300 nan 0.000 0.474 22 R N 0.407 120.819 120.500 -0.147 0.000 2.091 22 R HA -0.179 4.162 4.340 0.003 0.000 0.238 22 R C 2.102 178.415 176.300 0.022 0.000 1.136 22 R CA 1.618 57.746 56.100 0.047 0.000 0.959 22 R CB -0.420 29.962 30.300 0.137 0.000 0.856 22 R HN 0.299 nan 8.270 nan 0.000 0.437 23 K N 0.142 120.534 120.400 -0.012 0.000 2.097 23 K HA -0.067 4.254 4.320 0.003 0.000 0.206 23 K C 2.137 178.716 176.600 -0.036 0.000 1.049 23 K CA 1.216 57.493 56.287 -0.018 0.000 0.933 23 K CB -0.100 32.385 32.500 -0.026 0.000 0.717 23 K HN 0.147 nan 8.250 nan 0.000 0.442 24 A N 1.039 123.813 122.820 -0.077 0.000 1.933 24 A HA -0.114 4.208 4.320 0.003 0.000 0.218 24 A C 2.355 179.928 177.584 -0.019 0.000 1.175 24 A CA 1.315 53.304 52.037 -0.080 0.000 0.628 24 A CB -0.540 18.364 19.000 -0.160 0.000 0.814 24 A HN 0.061 nan 8.150 nan 0.000 0.444 25 V N -0.083 119.840 119.914 0.016 0.000 2.307 25 V HA -0.242 3.880 4.120 0.003 0.000 0.245 25 V C 2.396 178.518 176.094 0.046 0.000 1.045 25 V CA 2.237 64.573 62.300 0.061 0.000 1.024 25 V CB -0.808 31.084 31.823 0.115 0.000 0.651 25 V HN 0.636 nan 8.190 nan 0.000 0.449 26 E N 0.748 120.971 120.200 0.038 0.000 2.110 26 E HA -0.174 4.178 4.350 0.003 0.000 0.193 26 E C 2.120 178.730 176.600 0.018 0.000 0.988 26 E CA 1.619 58.037 56.400 0.031 0.000 0.804 26 E CB -0.202 29.516 29.700 0.030 0.000 0.745 26 E HN 0.722 nan 8.360 nan 0.000 0.458 27 S N 0.042 115.746 115.700 0.006 0.000 2.603 27 S HA 0.042 4.513 4.470 0.003 0.000 0.220 27 S C 0.457 175.057 174.600 -0.000 0.000 0.967 27 S CA -0.217 57.982 58.200 -0.002 0.000 0.920 27 S CB 0.147 63.337 63.200 -0.015 0.000 0.773 27 S HN 0.116 nan 8.310 nan 0.000 0.529 28 R N 0.132 120.638 120.500 0.010 0.000 3.776 28 R HA -0.197 4.144 4.340 0.003 0.000 0.312 28 R C 0.542 176.846 176.300 0.006 0.000 1.181 28 R CA 1.149 57.258 56.100 0.016 0.000 0.836 28 R CB -2.974 27.336 30.300 0.017 0.000 1.324 28 R HN 0.674 nan 8.270 nan 0.000 0.501 29 Q N 0.256 120.051 119.800 -0.009 0.000 2.187 29 Q HA 0.141 4.482 4.340 0.003 0.000 0.199 29 Q C 1.347 177.336 176.000 -0.018 0.000 0.957 29 Q CA 1.564 57.349 55.803 -0.030 0.000 0.857 29 Q CB 0.191 28.893 28.738 -0.059 0.000 0.929 29 Q HN 0.699 nan 8.270 nan 0.000 0.453 30 I N -4.644 115.938 120.570 0.020 0.000 2.892 30 I HA 0.371 4.543 4.170 0.003 0.000 0.306 30 I C -2.431 173.750 176.117 0.106 0.000 1.078 30 I CA -2.731 58.614 61.300 0.076 0.000 1.032 30 I CB 1.951 40.044 38.000 0.156 0.000 1.229 30 I HN -0.260 nan 8.210 nan 0.000 0.435 31 P HA 0.194 nan 4.420 nan 0.000 0.215 31 P C 0.512 177.902 177.300 0.149 0.000 1.157 31 P CA 0.902 64.081 63.100 0.131 0.000 0.856 31 P CB 0.147 31.932 31.700 0.142 0.000 0.786 32 G N -2.126 106.792 108.800 0.195 0.000 2.430 32 G HA2 0.600 4.561 3.960 0.003 0.000 0.300 32 G HA3 0.600 4.561 3.960 0.003 0.000 0.300 32 G C -2.133 172.867 174.900 0.167 0.000 1.330 32 G CA 0.041 45.257 45.100 0.192 0.000 0.813 32 G HN 0.241 nan 8.290 nan 0.000 0.487 33 A N -1.477 121.399 122.820 0.093 0.000 2.608 33 A HA 0.801 5.123 4.320 0.003 0.000 0.292 33 A C -1.679 175.854 177.584 -0.083 0.000 1.066 33 A CA -0.406 51.519 52.037 -0.187 0.000 0.676 33 A CB 1.606 20.351 19.000 -0.425 0.000 1.277 33 A HN 1.749 nan 8.150 nan 0.000 0.413 34 V N 2.175 121.980 119.914 -0.182 0.000 2.588 34 V HA 0.646 4.768 4.120 0.003 0.000 0.304 34 V C -0.417 175.524 176.094 -0.255 0.000 1.042 34 V CA -0.309 61.871 62.300 -0.199 0.000 0.877 34 V CB 1.485 33.205 31.823 -0.172 0.000 0.996 34 V HN 0.937 nan 8.190 nan 0.000 0.425 35 I N 2.209 122.551 120.570 -0.380 0.000 2.509 35 I HA 0.838 5.009 4.170 0.003 0.000 0.293 35 I C -0.878 175.069 176.117 -0.284 0.000 1.020 35 I CA -0.756 60.206 61.300 -0.564 0.000 1.088 35 I CB 2.205 39.457 38.000 -1.246 0.000 1.267 35 I HN 0.529 nan 8.210 nan 0.000 0.430 36 M N 5.053 124.655 119.600 0.004 0.000 2.433 36 M HA 0.802 5.283 4.480 0.003 0.000 0.290 36 M C -1.066 175.517 176.300 0.471 0.000 1.173 36 M CA -0.516 54.903 55.300 0.198 0.000 0.905 36 M CB 2.590 35.247 32.600 0.094 0.000 1.692 36 M HN 0.850 nan 8.290 nan 0.000 0.462 37 A N 2.548 125.616 122.820 0.413 0.000 2.488 37 A HA 0.936 5.258 4.320 0.003 0.000 0.298 37 A C -1.324 176.340 177.584 0.133 0.000 1.044 37 A CA -0.772 51.453 52.037 0.314 0.000 0.693 37 A CB 1.980 21.156 19.000 0.294 0.000 1.272 37 A HN 0.893 nan 8.150 nan 0.000 0.402 38 R N 1.226 121.766 120.500 0.067 0.000 2.651 38 R HA 0.472 4.814 4.340 0.003 0.000 0.278 38 R C -1.478 174.836 176.300 0.023 0.000 1.010 38 R CA -0.749 55.328 56.100 -0.038 0.000 0.896 38 R CB 2.355 32.521 30.300 -0.223 0.000 1.211 38 R HN 0.957 nan 8.270 nan 0.000 0.456 39 D N 0.956 121.364 120.400 0.012 0.000 2.487 39 D HA 0.312 4.953 4.640 0.003 0.000 0.262 39 D C 0.536 176.932 176.300 0.161 0.000 1.130 39 D CA -0.619 53.418 54.000 0.061 0.000 1.038 39 D CB 0.971 41.781 40.800 0.015 0.000 1.142 39 D HN 0.404 nan 8.370 nan 0.000 0.575 40 A N 0.039 122.931 122.820 0.120 0.000 1.930 40 A HA -0.075 4.247 4.320 0.003 0.000 0.215 40 A C 2.092 179.732 177.584 0.095 0.000 1.176 40 A CA 1.921 54.020 52.037 0.104 0.000 0.632 40 A CB -1.040 17.974 19.000 0.024 0.000 0.819 40 A HN 0.647 nan 8.150 nan 0.000 0.445 41 S N -1.550 114.187 115.700 0.061 0.000 2.423 41 S HA 0.248 4.719 4.470 0.003 0.000 0.231 41 S C 1.647 176.277 174.600 0.049 0.000 1.014 41 S CA 1.586 59.810 58.200 0.040 0.000 0.965 41 S CB -0.425 62.789 63.200 0.023 0.000 0.785 41 S HN 1.944 nan 8.310 nan 0.000 0.495 42 G N 1.315 110.153 108.800 0.063 0.000 2.213 42 G HA2 -0.259 3.703 3.960 0.003 0.000 0.236 42 G HA3 -0.259 3.703 3.960 0.003 0.000 0.236 42 G C 0.737 175.631 174.900 -0.009 0.000 0.991 42 G CA 0.269 45.390 45.100 0.035 0.000 0.629 42 G HN 0.485 nan 8.290 nan 0.000 0.517 43 N N -0.324 118.368 118.700 -0.012 0.000 2.459 43 N HA 0.112 4.854 4.740 0.003 0.000 0.181 43 N C 0.641 176.096 175.510 -0.092 0.000 1.046 43 N CA 0.939 53.969 53.050 -0.033 0.000 0.904 43 N CB 0.094 38.575 38.487 -0.011 0.000 0.964 43 N HN 0.598 nan 8.380 nan 0.000 0.444 44 L N 1.079 122.236 121.223 -0.110 0.000 2.316 44 L HA 0.472 4.813 4.340 0.003 0.000 0.280 44 L C -0.946 175.851 176.870 -0.123 0.000 1.006 44 L CA -0.401 54.323 54.840 -0.195 0.000 0.836 44 L CB 0.985 42.911 42.059 -0.222 0.000 1.221 44 L HN -0.140 nan 8.230 nan 0.000 0.418 45 N N 4.357 122.996 118.700 -0.101 0.000 2.685 45 N HA 0.177 4.919 4.740 0.003 0.000 0.252 45 N C -2.205 173.300 175.510 -0.008 0.000 1.261 45 N CA -0.299 52.708 53.050 -0.072 0.000 0.768 45 N CB 0.462 38.895 38.487 -0.091 0.000 1.304 45 N HN 0.541 nan 8.380 nan 0.000 0.536 46 Y N 1.739 121.973 120.300 -0.110 0.000 2.328 46 Y HA 0.620 5.171 4.550 0.001 0.000 0.336 46 Y C -0.998 174.871 175.900 -0.052 0.000 0.960 46 Y CA -0.226 57.829 58.100 -0.075 0.000 1.134 46 Y CB 1.529 39.965 38.460 -0.041 0.000 1.166 46 Y HN 0.204 nan 8.280 nan 0.000 0.464 47 T N 7.263 121.516 114.554 -0.503 0.000 2.921 47 T HA 0.595 4.947 4.350 0.003 0.000 0.297 47 T C -1.122 173.177 174.700 -0.668 0.000 1.013 47 T CA -0.974 60.842 62.100 -0.475 0.000 0.990 47 T CB 1.026 69.723 68.868 -0.285 0.000 1.023 47 T HN 0.439 nan 8.240 nan 0.000 0.447 48 R N 1.250 121.348 120.500 -0.670 0.000 2.673 48 R HA 0.691 5.033 4.340 0.003 0.000 0.281 48 R C -1.407 174.454 176.300 -0.732 0.000 0.991 48 R CA -0.574 55.089 56.100 -0.729 0.000 0.896 48 R CB 1.754 31.605 30.300 -0.750 0.000 1.201 48 R HN 0.678 nan 8.270 nan 0.000 0.457 49 C N 2.268 121.062 119.300 -0.844 0.000 2.498 49 C HA 0.729 5.190 4.460 0.003 0.000 0.316 49 C C -0.911 173.603 174.990 -0.795 0.000 1.209 49 C CA -0.796 57.854 59.018 -0.613 0.000 1.518 49 C CB 0.397 27.927 27.740 -0.350 0.000 2.147 49 C HN 0.677 nan 8.230 nan 0.000 0.483 50 F N 1.437 121.328 119.950 -0.098 0.000 2.556 50 F HA 0.740 5.270 4.527 0.005 0.000 0.314 50 F C 0.819 176.623 175.800 0.006 0.000 1.106 50 F CA 0.698 58.685 58.000 -0.021 0.000 0.911 50 F CB 1.514 40.544 39.000 0.051 0.000 1.190 50 F HN 1.078 nan 8.300 nan 0.000 0.448 51 G N 1.181 110.095 108.800 0.189 0.000 2.601 51 G HA2 0.193 4.155 3.960 0.003 0.000 0.252 51 G HA3 0.193 4.155 3.960 0.003 0.000 0.252 51 G C -0.826 174.124 174.900 0.084 0.000 1.294 51 G CA -0.380 44.802 45.100 0.136 0.000 0.912 51 G HN 1.300 nan 8.290 nan 0.000 0.574 52 A N -0.528 122.344 122.820 0.086 0.000 2.311 52 A HA 0.799 5.121 4.320 0.003 0.000 0.334 52 A C 1.208 178.838 177.584 0.077 0.000 1.139 52 A CA 0.576 52.652 52.037 0.064 0.000 0.830 52 A CB 1.095 20.130 19.000 0.058 0.000 1.234 52 A HN 1.632 nan 8.150 nan 0.000 0.483 53 R N -0.004 120.531 120.500 0.059 0.000 2.320 53 R HA 0.276 4.618 4.340 0.003 0.000 0.211 53 R C 0.179 176.528 176.300 0.080 0.000 0.931 53 R CA 0.806 56.949 56.100 0.073 0.000 1.071 53 R CB -0.063 30.264 30.300 0.044 0.000 1.025 53 R HN 0.571 nan 8.270 nan 0.000 0.495 54 T N -1.154 113.447 114.554 0.079 0.000 2.733 54 T HA 0.178 4.530 4.350 0.003 0.000 0.312 54 T C -0.108 174.642 174.700 0.083 0.000 1.590 54 T CA -0.306 61.846 62.100 0.088 0.000 1.005 54 T CB 1.521 70.414 68.868 0.041 0.000 1.528 54 T HN 0.051 nan 8.240 nan 0.000 0.496 55 V N 0.233 120.208 119.914 0.101 0.000 3.578 55 V HA 0.560 4.682 4.120 0.003 0.000 0.290 55 V C 0.632 176.745 176.094 0.030 0.000 1.376 55 V CA -0.040 62.306 62.300 0.078 0.000 1.083 55 V CB -0.419 31.468 31.823 0.108 0.000 0.911 55 V HN 0.606 nan 8.190 nan 0.000 0.433 56 R N 2.005 122.494 120.500 -0.018 0.000 2.265 56 R HA 0.488 4.830 4.340 0.003 0.000 0.314 56 R C -0.185 176.074 176.300 -0.069 0.000 1.053 56 R CA -0.492 55.548 56.100 -0.100 0.000 0.931 56 R CB 1.068 31.215 30.300 -0.256 0.000 1.024 56 R HN 0.414 nan 8.270 nan 0.000 0.457 57 R N 1.973 122.438 120.500 -0.058 0.000 2.543 57 R HA -0.013 4.329 4.340 0.003 0.000 0.277 57 R C 0.272 176.540 176.300 -0.053 0.000 1.074 57 R CA -0.173 55.903 56.100 -0.042 0.000 1.076 57 R CB 0.413 30.696 30.300 -0.029 0.000 0.993 57 R HN 0.658 nan 8.270 nan 0.000 0.459 58 D N 0.954 121.329 120.400 -0.042 0.000 2.440 58 D HA -0.094 4.547 4.640 0.003 0.000 0.269 58 D C 0.962 177.240 176.300 -0.037 0.000 1.249 58 D CA -0.400 53.574 54.000 -0.044 0.000 1.055 58 D CB 0.232 41.010 40.800 -0.036 0.000 1.104 58 D HN 0.590 nan 8.370 nan 0.000 0.561 59 E N -0.273 119.907 120.200 -0.034 0.000 2.338 59 E HA -0.218 4.134 4.350 0.003 0.000 0.197 59 E C 0.148 176.735 176.600 -0.023 0.000 1.007 59 E CA 0.915 57.298 56.400 -0.029 0.000 0.849 59 E CB -0.694 28.990 29.700 -0.027 0.000 0.774 59 E HN 0.551 nan 8.360 nan 0.000 0.506 60 N N 1.241 119.928 118.700 -0.021 0.000 2.235 60 N HA 0.061 4.802 4.740 0.003 0.000 0.209 60 N C -0.197 175.304 175.510 -0.015 0.000 1.122 60 N CA 0.186 53.226 53.050 -0.017 0.000 0.845 60 N CB 0.239 38.717 38.487 -0.015 0.000 1.004 60 N HN 0.206 nan 8.380 nan 0.000 0.499 61 N N 0.384 119.073 118.700 -0.018 0.000 2.818 61 N HA -0.171 4.571 4.740 0.003 0.000 0.250 61 N C -1.034 174.469 175.510 -0.012 0.000 1.108 61 N CA 0.307 53.348 53.050 -0.016 0.000 0.745 61 N CB -0.299 38.181 38.487 -0.012 0.000 1.104 61 N HN 0.245 nan 8.380 nan 0.000 0.557 62 Q N 0.386 120.178 119.800 -0.014 0.000 2.306 62 Q HA 0.520 4.862 4.340 0.003 0.000 0.269 62 Q C 0.052 176.046 176.000 -0.009 0.000 1.053 62 Q CA -0.391 55.407 55.803 -0.009 0.000 0.879 62 Q CB 1.196 29.929 28.738 -0.009 0.000 1.344 62 Q HN 0.270 nan 8.270 nan 0.000 0.464 63 L N 3.144 124.366 121.223 -0.002 0.000 2.277 63 L HA 0.365 4.706 4.340 0.003 0.000 0.284 63 L C -2.054 174.818 176.870 0.003 0.000 1.028 63 L CA -1.731 53.111 54.840 0.003 0.000 0.835 63 L CB 1.308 43.376 42.059 0.016 0.000 1.215 63 L HN 0.259 nan 8.230 nan 0.000 0.425 64 P HA 0.258 nan 4.420 nan 0.000 0.274 64 P C -2.674 174.626 177.300 0.001 0.000 1.237 64 P CA -1.525 61.571 63.100 -0.007 0.000 0.793 64 P CB 0.023 31.713 31.700 -0.016 0.000 0.977 65 P HA 0.156 nan 4.420 nan 0.000 0.277 65 P C -0.602 176.693 177.300 -0.007 0.000 1.240 65 P CA -0.422 62.674 63.100 -0.007 0.000 0.798 65 P CB 0.608 32.292 31.700 -0.027 0.000 0.979 66 L N 3.202 124.427 121.223 0.002 0.000 2.281 66 L HA 0.216 4.558 4.340 0.003 0.000 0.285 66 L C 0.110 176.949 176.870 -0.052 0.000 1.074 66 L CA 0.568 55.407 54.840 -0.001 0.000 0.817 66 L CB -0.047 42.033 42.059 0.035 0.000 1.168 66 L HN 0.279 nan 8.230 nan 0.000 0.434 67 Q N 3.155 122.917 119.800 -0.064 0.000 2.359 67 Q HA 0.232 4.574 4.340 0.003 0.000 0.275 67 Q C 0.684 176.609 176.000 -0.126 0.000 1.082 67 Q CA -0.621 55.122 55.803 -0.100 0.000 0.849 67 Q CB 1.959 30.648 28.738 -0.081 0.000 1.377 67 Q HN 0.522 nan 8.270 nan 0.000 0.452 68 V N 1.264 121.087 119.914 -0.151 0.000 2.720 68 V HA -0.198 3.924 4.120 0.003 0.000 0.256 68 V C 0.809 176.815 176.094 -0.148 0.000 1.082 68 V CA 2.615 64.811 62.300 -0.172 0.000 1.101 68 V CB -0.197 31.525 31.823 -0.167 0.000 0.693 68 V HN 0.788 nan 8.190 nan 0.000 0.479 69 D N -1.757 118.579 120.400 -0.106 0.000 2.424 69 D HA 0.070 4.711 4.640 0.003 0.000 0.220 69 D C 0.550 176.820 176.300 -0.051 0.000 1.150 69 D CA -0.094 53.861 54.000 -0.075 0.000 0.831 69 D CB -0.431 40.334 40.800 -0.057 0.000 0.981 69 D HN 0.331 nan 8.370 nan 0.000 0.500 70 T N 2.959 117.480 114.554 -0.055 0.000 2.834 70 T HA 0.254 4.606 4.350 0.003 0.000 0.298 70 T C -2.506 172.214 174.700 0.033 0.000 0.966 70 T CA -0.874 61.220 62.100 -0.010 0.000 1.141 70 T CB 1.249 70.118 68.868 0.001 0.000 0.905 70 T HN 0.040 nan 8.240 nan 0.000 0.535 71 P HA 0.269 nan 4.420 nan 0.000 0.267 71 P C -0.764 176.694 177.300 0.264 0.000 1.209 71 P CA -0.286 62.904 63.100 0.151 0.000 0.763 71 P CB 0.201 31.977 31.700 0.126 0.000 0.816 72 C N 3.470 122.991 119.300 0.369 0.000 2.779 72 C HA 0.511 4.973 4.460 0.003 0.000 0.314 72 C C 0.447 175.759 174.990 0.536 0.000 1.231 72 C CA -0.728 58.594 59.018 0.507 0.000 1.652 72 C CB 1.907 29.994 27.740 0.577 0.000 2.198 72 C HN 0.533 nan 8.230 nan 0.000 0.483 73 R N 1.578 122.363 120.500 0.474 0.000 2.248 73 R HA 0.319 4.661 4.340 0.003 0.000 0.328 73 R C 0.437 176.683 176.300 -0.090 0.000 1.067 73 R CA -0.148 55.969 56.100 0.028 0.000 0.924 73 R CB 0.192 30.401 30.300 -0.152 0.000 1.013 73 R HN 0.805 nan 8.270 nan 0.000 0.454 74 L N 4.304 125.390 121.223 -0.227 0.000 2.270 74 L HA 0.105 4.447 4.340 0.003 0.000 0.210 74 L C 1.588 178.336 176.870 -0.203 0.000 1.104 74 L CA 0.802 55.528 54.840 -0.191 0.000 0.804 74 L CB -0.701 41.276 42.059 -0.136 0.000 0.937 74 L HN 1.023 nan 8.230 nan 0.000 0.450 75 A N 1.019 123.675 122.820 -0.273 0.000 5.483 75 A HA -0.428 3.894 4.320 0.003 0.000 0.309 75 A C 1.644 179.185 177.584 -0.071 0.000 1.898 75 A CA 1.349 53.250 52.037 -0.228 0.000 0.716 75 A CB -1.796 17.078 19.000 -0.210 0.000 1.309 75 A HN 0.398 nan 8.150 nan 0.000 0.380 76 A N -1.079 121.752 122.820 0.018 0.000 2.225 76 A HA 0.362 4.684 4.320 0.003 0.000 0.215 76 A C 2.345 180.128 177.584 0.331 0.000 1.164 76 A CA 1.885 54.057 52.037 0.227 0.000 0.710 76 A CB -1.204 18.018 19.000 0.370 0.000 0.780 76 A HN 2.376 nan 8.150 nan 0.000 0.473 77 A N -0.882 122.063 122.820 0.208 0.000 2.121 77 A HA -0.010 4.312 4.320 0.003 0.000 0.218 77 A C 2.087 179.850 177.584 0.299 0.000 1.154 77 A CA 1.814 54.027 52.037 0.294 0.000 0.679 77 A CB -0.920 18.029 19.000 -0.086 0.000 0.795 77 A HN 0.405 nan 8.150 nan 0.000 0.458 78 T N 0.269 114.930 114.554 0.179 0.000 2.881 78 T HA -0.141 4.211 4.350 0.003 0.000 0.270 78 T C 1.788 176.612 174.700 0.208 0.000 1.068 78 T CA 1.611 63.802 62.100 0.151 0.000 1.131 78 T CB -0.182 68.726 68.868 0.067 0.000 0.871 78 T HN 0.585 nan 8.240 nan 0.000 0.479 79 K N 0.499 121.059 120.400 0.267 0.000 2.152 79 K HA -0.054 4.268 4.320 0.003 0.000 0.206 79 K C 2.131 178.854 176.600 0.205 0.000 1.048 79 K CA 0.828 57.265 56.287 0.251 0.000 0.933 79 K CB -0.339 32.338 32.500 0.295 0.000 0.721 79 K HN 0.193 nan 8.250 nan 0.000 0.447 80 L N 1.492 122.845 121.223 0.216 0.000 2.046 80 L HA -0.139 4.203 4.340 0.003 0.000 0.208 80 L C 1.834 178.706 176.870 0.003 0.000 1.077 80 L CA 1.477 56.350 54.840 0.054 0.000 0.747 80 L CB -0.329 41.597 42.059 -0.222 0.000 0.896 80 L HN 0.104 nan 8.230 nan 0.000 0.432 81 L N -1.347 119.900 121.223 0.040 0.000 2.017 81 L HA -0.209 4.133 4.340 0.003 0.000 0.208 81 L C 2.323 179.249 176.870 0.093 0.000 1.073 81 L CA 1.850 56.713 54.840 0.039 0.000 0.745 81 L CB -1.417 40.676 42.059 0.057 0.000 0.894 81 L HN 0.237 nan 8.230 nan 0.000 0.432 82 T N -1.235 113.397 114.554 0.130 0.000 2.821 82 T HA -0.155 4.196 4.350 0.003 0.000 0.267 82 T C 1.927 176.679 174.700 0.086 0.000 1.046 82 T CA 1.765 63.945 62.100 0.134 0.000 1.139 82 T CB -0.324 68.637 68.868 0.156 0.000 0.871 82 T HN 0.343 nan 8.240 nan 0.000 0.454 83 T N 2.277 116.879 114.554 0.079 0.000 2.684 83 T HA -0.026 4.325 4.350 0.003 0.000 0.267 83 T C 1.965 176.693 174.700 0.046 0.000 1.036 83 T CA 1.042 63.177 62.100 0.058 0.000 1.148 83 T CB -0.464 68.443 68.868 0.065 0.000 0.863 83 T HN 0.332 nan 8.240 nan 0.000 0.436 84 I N 0.713 121.309 120.570 0.043 0.000 2.208 84 I HA -0.201 3.971 4.170 0.003 0.000 0.245 84 I C 2.543 178.713 176.117 0.089 0.000 1.097 84 I CA 1.386 62.714 61.300 0.048 0.000 1.363 84 I CB -0.371 37.642 38.000 0.023 0.000 1.051 84 I HN 0.255 nan 8.210 nan 0.000 0.413 85 M N -0.403 119.268 119.600 0.118 0.000 2.159 85 M HA -0.182 4.300 4.480 0.003 0.000 0.263 85 M C 2.398 178.708 176.300 0.017 0.000 1.063 85 M CA 1.459 56.853 55.300 0.157 0.000 1.110 85 M CB -0.419 32.268 32.600 0.145 0.000 1.374 85 M HN 0.106 nan 8.290 nan 0.000 0.411 86 V N 0.909 120.823 119.914 -0.000 0.000 2.295 86 V HA -0.261 3.861 4.120 0.003 0.000 0.246 86 V C 2.296 178.393 176.094 0.005 0.000 1.049 86 V CA 1.701 63.988 62.300 -0.021 0.000 1.024 86 V CB -0.635 31.185 31.823 -0.006 0.000 0.648 86 V HN 0.467 nan 8.190 nan 0.000 0.447 87 L N -0.626 120.615 121.223 0.029 0.000 2.131 87 L HA -0.236 4.105 4.340 0.003 0.000 0.210 87 L C 2.663 179.563 176.870 0.050 0.000 1.092 87 L CA 1.486 56.348 54.840 0.036 0.000 0.759 87 L CB -0.589 41.495 42.059 0.040 0.000 0.903 87 L HN 0.407 nan 8.230 nan 0.000 0.435 88 Q N -0.952 118.895 119.800 0.079 0.000 2.084 88 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 88 Q C 2.507 178.565 176.000 0.096 0.000 0.978 88 Q CA 1.834 57.704 55.803 0.110 0.000 0.844 88 Q CB -0.301 28.560 28.738 0.206 0.000 0.898 88 Q HN 0.567 nan 8.270 nan 0.000 0.426 89 C N 0.483 119.820 119.300 0.062 0.000 2.413 89 C HA -0.138 4.323 4.460 0.003 0.000 0.277 89 C C 2.637 177.639 174.990 0.021 0.000 1.265 89 C CA 0.545 59.577 59.018 0.024 0.000 1.752 89 C CB -0.805 26.907 27.740 -0.046 0.000 1.998 89 C HN 0.592 nan 8.230 nan 0.000 0.489 90 M N 1.210 120.820 119.600 0.017 0.000 2.086 90 M HA -0.131 4.350 4.480 0.003 0.000 0.261 90 M C 2.122 178.435 176.300 0.021 0.000 1.067 90 M CA 1.805 57.113 55.300 0.014 0.000 1.116 90 M CB -0.935 31.672 32.600 0.011 0.000 1.348 90 M HN 0.458 nan 8.290 nan 0.000 0.407 91 E N -0.185 120.033 120.200 0.031 0.000 2.153 91 E HA -0.194 4.158 4.350 0.003 0.000 0.194 91 E C 1.698 178.316 176.600 0.030 0.000 0.988 91 E CA 1.026 57.445 56.400 0.031 0.000 0.811 91 E CB -0.099 29.623 29.700 0.036 0.000 0.746 91 E HN 0.561 nan 8.360 nan 0.000 0.466 92 R N -0.494 120.029 120.500 0.039 0.000 2.320 92 R HA 0.081 4.423 4.340 0.003 0.000 0.211 92 R C 1.019 177.335 176.300 0.028 0.000 0.931 92 R CA 0.459 56.582 56.100 0.038 0.000 1.071 92 R CB 0.447 30.781 30.300 0.057 0.000 1.025 92 R HN 0.215 nan 8.270 nan 0.000 0.495 93 G N 0.818 109.631 108.800 0.021 0.000 2.143 93 G HA2 -0.275 3.687 3.960 0.003 0.000 0.248 93 G HA3 -0.275 3.687 3.960 0.003 0.000 0.248 93 G C 0.622 175.528 174.900 0.011 0.000 0.991 93 G CA 0.071 45.179 45.100 0.013 0.000 0.689 93 G HN 0.311 nan 8.290 nan 0.000 0.522 94 L N -0.708 120.522 121.223 0.012 0.000 2.270 94 L HA 0.322 4.664 4.340 0.003 0.000 0.210 94 L C 1.465 178.333 176.870 -0.003 0.000 1.104 94 L CA 1.316 56.160 54.840 0.006 0.000 0.804 94 L CB -0.088 41.976 42.059 0.008 0.000 0.937 94 L HN 0.542 nan 8.230 nan 0.000 0.450 95 V N -5.176 114.735 119.914 -0.005 0.000 3.159 95 V HA 0.551 4.673 4.120 0.003 0.000 0.308 95 V C -1.616 174.471 176.094 -0.010 0.000 1.190 95 V CA -1.004 61.289 62.300 -0.012 0.000 1.037 95 V CB 2.736 34.547 31.823 -0.019 0.000 1.060 95 V HN -0.081 nan 8.190 nan 0.000 0.437 96 D N 1.175 121.565 120.400 -0.016 0.000 2.498 96 D HA 0.453 5.095 4.640 0.003 0.000 0.247 96 D C 0.788 177.072 176.300 -0.026 0.000 1.070 96 D CA -0.543 53.447 54.000 -0.017 0.000 0.842 96 D CB 2.414 43.204 40.800 -0.017 0.000 1.361 96 D HN 0.655 nan 8.370 nan 0.000 0.484 97 L N 1.854 123.061 121.223 -0.027 0.000 2.191 97 L HA -0.094 4.248 4.340 0.003 0.000 0.212 97 L C 1.038 177.870 176.870 -0.063 0.000 1.103 97 L CA 0.947 55.763 54.840 -0.039 0.000 0.769 97 L CB -0.025 42.016 42.059 -0.031 0.000 0.908 97 L HN 0.387 nan 8.230 nan 0.000 0.438 98 D N -0.345 120.021 120.400 -0.058 0.000 2.363 98 D HA 0.016 4.657 4.640 0.003 0.000 0.214 98 D C 0.609 176.876 176.300 -0.055 0.000 1.093 98 D CA 0.060 54.015 54.000 -0.074 0.000 0.837 98 D CB 0.256 41.018 40.800 -0.063 0.000 0.948 98 D HN 0.537 nan 8.370 nan 0.000 0.507 99 E N 1.324 121.498 120.200 -0.043 0.000 2.390 99 E HA 0.152 4.504 4.350 0.003 0.000 0.261 99 E C 0.277 176.854 176.600 -0.038 0.000 1.076 99 E CA -0.459 55.920 56.400 -0.035 0.000 0.905 99 E CB 0.612 30.295 29.700 -0.029 0.000 0.984 99 E HN -0.124 nan 8.360 nan 0.000 0.427 100 T N -0.874 113.659 114.554 -0.034 0.000 2.860 100 T HA 0.074 4.426 4.350 0.003 0.000 0.299 100 T C 1.315 175.985 174.700 -0.050 0.000 1.045 100 T CA -0.296 61.782 62.100 -0.037 0.000 1.071 100 T CB 1.239 70.083 68.868 -0.040 0.000 0.985 100 T HN 0.673 nan 8.240 nan 0.000 0.537 101 V N -1.301 118.571 119.914 -0.070 0.000 3.510 101 V HA 0.064 4.186 4.120 0.003 0.000 0.270 101 V C 1.485 177.525 176.094 -0.090 0.000 1.201 101 V CA 0.925 63.173 62.300 -0.087 0.000 1.166 101 V CB -1.136 30.605 31.823 -0.136 0.000 0.825 101 V HN 0.765 nan 8.190 nan 0.000 0.484 102 D N 1.319 121.669 120.400 -0.083 0.000 2.149 102 D HA -0.178 4.464 4.640 0.003 0.000 0.198 102 D C 2.178 178.445 176.300 -0.055 0.000 0.990 102 D CA 1.890 55.843 54.000 -0.078 0.000 0.839 102 D CB -0.280 40.480 40.800 -0.068 0.000 0.948 102 D HN 0.530 nan 8.370 nan 0.000 0.460 103 R N 0.119 120.594 120.500 -0.042 0.000 2.070 103 R HA -0.042 4.300 4.340 0.003 0.000 0.233 103 R C 1.950 178.238 176.300 -0.020 0.000 1.137 103 R CA 1.100 57.184 56.100 -0.027 0.000 0.945 103 R CB -0.196 30.091 30.300 -0.023 0.000 0.845 103 R HN 0.211 nan 8.270 nan 0.000 0.430 104 L N 0.090 121.302 121.223 -0.019 0.000 2.416 104 L HA 0.135 4.477 4.340 0.003 0.000 0.216 104 L C 0.589 177.467 176.870 0.013 0.000 1.098 104 L CA 0.202 55.041 54.840 -0.002 0.000 0.840 104 L CB 0.397 42.456 42.059 -0.001 0.000 0.981 104 L HN 0.161 nan 8.230 nan 0.000 0.462 105 L N 1.142 122.354 121.223 -0.018 0.000 2.784 105 L HA 0.242 4.584 4.340 0.003 0.000 0.241 105 L C -1.592 175.216 176.870 -0.104 0.000 1.352 105 L CA -0.974 53.847 54.840 -0.032 0.000 0.911 105 L CB 0.578 42.581 42.059 -0.094 0.000 1.227 105 L HN -0.131 nan 8.230 nan 0.000 0.501 106 P HA -0.157 nan 4.420 nan 0.000 0.222 106 P C 0.699 177.954 177.300 -0.075 0.000 1.147 106 P CA 1.145 64.206 63.100 -0.066 0.000 0.790 106 P CB 0.225 31.908 31.700 -0.029 0.000 0.780 107 D N 0.077 120.459 120.400 -0.031 0.000 2.144 107 D HA -0.150 4.492 4.640 0.003 0.000 0.200 107 D C 1.978 178.183 176.300 -0.160 0.000 0.978 107 D CA 0.657 54.662 54.000 0.009 0.000 0.833 107 D CB -1.255 39.660 40.800 0.192 0.000 0.961 107 D HN 0.121 nan 8.370 nan 0.000 0.470 108 L N 0.792 121.712 121.223 -0.506 0.000 2.072 108 L HA 0.017 4.359 4.340 0.003 0.000 0.205 108 L C 2.136 178.720 176.870 -0.477 0.000 1.079 108 L CA 1.419 55.730 54.840 -0.881 0.000 0.752 108 L CB -0.786 40.387 42.059 -1.478 0.000 0.906 108 L HN -0.097 nan 8.230 nan 0.000 0.436 109 S N 0.097 115.598 115.700 -0.332 0.000 2.370 109 S HA -0.146 4.326 4.470 0.003 0.000 0.226 109 S C 1.974 176.467 174.600 -0.177 0.000 1.033 109 S CA 1.169 59.233 58.200 -0.227 0.000 1.011 109 S CB -0.590 62.513 63.200 -0.162 0.000 0.852 109 S HN 0.647 nan 8.310 nan 0.000 0.457 110 A N 0.832 123.564 122.820 -0.147 0.000 2.209 110 A HA 0.212 4.533 4.320 0.003 0.000 0.212 110 A C 0.919 178.437 177.584 -0.111 0.000 1.158 110 A CA 0.450 52.424 52.037 -0.105 0.000 0.742 110 A CB -0.394 18.565 19.000 -0.067 0.000 0.790 110 A HN 0.413 nan 8.150 nan 0.000 0.472 111 M N 1.531 121.041 119.600 -0.150 0.000 2.217 111 M HA 0.224 4.706 4.480 0.003 0.000 0.354 111 M C -2.180 174.026 176.300 -0.157 0.000 1.225 111 M CA -1.451 53.765 55.300 -0.139 0.000 1.137 111 M CB 0.610 33.116 32.600 -0.157 0.000 1.576 111 M HN 0.059 nan 8.290 nan 0.000 0.461 112 P HA 0.322 nan 4.420 nan 0.000 0.279 112 P C -0.946 176.235 177.300 -0.199 0.000 1.276 112 P CA -0.543 62.464 63.100 -0.156 0.000 0.801 112 P CB 0.842 32.461 31.700 -0.135 0.000 1.127 113 V N 1.608 121.404 119.914 -0.198 0.000 2.407 113 V HA 0.130 4.252 4.120 0.003 0.000 0.278 113 V C 0.523 176.468 176.094 -0.247 0.000 1.037 113 V CA -0.708 61.457 62.300 -0.226 0.000 0.900 113 V CB 0.926 32.631 31.823 -0.196 0.000 0.983 113 V HN 0.400 nan 8.190 nan 0.000 0.459 114 L N 4.443 125.481 121.223 -0.309 0.000 2.361 114 L HA 0.305 4.646 4.340 0.003 0.000 0.278 114 L C 0.910 177.615 176.870 -0.275 0.000 1.113 114 L CA 0.895 55.524 54.840 -0.352 0.000 0.849 114 L CB 0.549 42.332 42.059 -0.459 0.000 1.155 114 L HN 0.792 nan 8.230 nan 0.000 0.452 115 E N 2.834 122.881 120.200 -0.255 0.000 2.290 115 E HA 0.352 4.704 4.350 0.003 0.000 0.197 115 E C 0.453 176.969 176.600 -0.140 0.000 0.948 115 E CA 0.444 56.743 56.400 -0.168 0.000 0.895 115 E CB 0.510 30.128 29.700 -0.136 0.000 0.865 115 E HN 0.939 nan 8.360 nan 0.000 0.486 116 G N -0.655 107.993 108.800 -0.254 0.000 2.336 116 G HA2 0.294 4.256 3.960 0.003 0.000 0.286 116 G HA3 0.294 4.256 3.960 0.003 0.000 0.286 116 G C -1.733 172.890 174.900 -0.461 0.000 1.269 116 G CA -0.941 44.059 45.100 -0.166 0.000 0.873 116 G HN 0.034 nan 8.290 nan 0.000 0.494 117 F N 1.231 121.201 119.950 0.034 0.000 2.588 117 F HA 0.490 5.018 4.527 0.003 0.000 0.310 117 F C 0.176 176.001 175.800 0.041 0.000 1.082 117 F CA -0.639 57.390 58.000 0.048 0.000 0.929 117 F CB 2.309 41.352 39.000 0.072 0.000 1.254 117 F HN 0.696 nan 8.300 nan 0.000 0.455 118 D N 0.064 120.588 120.400 0.207 0.000 2.398 118 D HA 0.059 4.701 4.640 0.003 0.000 0.264 118 D C 0.301 176.682 176.300 0.135 0.000 1.263 118 D CA -0.136 53.943 54.000 0.132 0.000 1.037 118 D CB 0.374 41.230 40.800 0.093 0.000 1.101 118 D HN 0.517 nan 8.370 nan 0.000 0.551 119 D N -0.810 119.643 120.400 0.088 0.000 2.183 119 D HA 0.034 4.676 4.640 0.003 0.000 0.203 119 D C 1.732 178.071 176.300 0.065 0.000 0.969 119 D CA 1.715 55.756 54.000 0.069 0.000 0.842 119 D CB -0.359 40.470 40.800 0.048 0.000 0.957 119 D HN 0.496 nan 8.370 nan 0.000 0.484 120 A N -0.117 122.747 122.820 0.072 0.000 2.119 120 A HA 0.369 4.691 4.320 0.003 0.000 0.217 120 A C 1.968 179.602 177.584 0.082 0.000 1.153 120 A CA 1.248 53.324 52.037 0.064 0.000 0.692 120 A CB -0.419 18.617 19.000 0.060 0.000 0.799 120 A HN 0.303 nan 8.150 nan 0.000 0.458 121 G N -1.110 107.769 108.800 0.131 0.000 2.159 121 G HA2 -0.207 3.755 3.960 0.003 0.000 0.227 121 G HA3 -0.207 3.755 3.960 0.003 0.000 0.227 121 G C -0.126 174.977 174.900 0.340 0.000 0.986 121 G CA -0.027 45.174 45.100 0.169 0.000 0.651 121 G HN 0.493 nan 8.290 nan 0.000 0.523 122 N N 1.205 120.084 118.700 0.299 0.000 2.513 122 N HA 0.485 5.227 4.740 0.003 0.000 0.268 122 N C 0.682 176.388 175.510 0.327 0.000 1.180 122 N CA 0.641 53.895 53.050 0.339 0.000 0.948 122 N CB 1.299 39.903 38.487 0.195 0.000 1.083 122 N HN 0.663 nan 8.380 nan 0.000 0.455 123 A N 2.413 125.371 122.820 0.230 0.000 2.462 123 A HA 0.133 4.454 4.320 0.003 0.000 0.243 123 A C 0.581 178.020 177.584 -0.241 0.000 1.076 123 A CA -0.085 51.777 52.037 -0.292 0.000 0.773 123 A CB 0.181 18.878 19.000 -0.505 0.000 1.010 123 A HN 0.704 nan 8.150 nan 0.000 0.493 124 R N 2.137 122.416 120.500 -0.369 0.000 2.246 124 R HA 0.574 4.915 4.340 0.003 0.000 0.332 124 R C -1.238 174.915 176.300 -0.244 0.000 0.974 124 R CA -0.144 55.824 56.100 -0.220 0.000 0.837 124 R CB 0.276 30.478 30.300 -0.164 0.000 1.145 124 R HN 0.733 nan 8.270 nan 0.000 0.467 125 L N 4.625 125.740 121.223 -0.180 0.000 2.330 125 L HA 0.701 5.043 4.340 0.003 0.000 0.271 125 L C -0.056 176.736 176.870 -0.130 0.000 1.013 125 L CA -1.028 53.706 54.840 -0.175 0.000 0.816 125 L CB 1.928 43.894 42.059 -0.155 0.000 1.287 125 L HN 0.669 nan 8.230 nan 0.000 0.435 126 R N -0.179 120.241 120.500 -0.133 0.000 2.781 126 R HA 0.512 4.854 4.340 0.003 0.000 0.269 126 R C -1.167 175.066 176.300 -0.111 0.000 1.025 126 R CA -0.974 55.062 56.100 -0.108 0.000 0.914 126 R CB 1.582 31.822 30.300 -0.101 0.000 1.236 126 R HN 0.488 nan 8.270 nan 0.000 0.465 127 E N 1.460 121.604 120.200 -0.094 0.000 2.354 127 E HA 0.076 4.428 4.350 0.003 0.000 0.269 127 E C -0.531 176.005 176.600 -0.107 0.000 1.036 127 E CA -0.606 55.737 56.400 -0.096 0.000 0.876 127 E CB 0.941 30.594 29.700 -0.078 0.000 1.009 127 E HN 0.426 nan 8.360 nan 0.000 0.416 128 R N 3.279 123.705 120.500 -0.122 0.000 2.623 128 R HA 0.050 4.392 4.340 0.003 0.000 0.271 128 R C -0.464 175.768 176.300 -0.113 0.000 1.043 128 R CA 0.157 56.177 56.100 -0.134 0.000 1.083 128 R CB 0.548 30.755 30.300 -0.156 0.000 0.974 128 R HN 0.494 nan 8.270 nan 0.000 0.436 129 R N 2.866 123.299 120.500 -0.112 0.000 2.265 129 R HA 0.377 4.719 4.340 0.003 0.000 0.328 129 R C -0.213 176.026 176.300 -0.101 0.000 0.969 129 R CA 0.061 56.105 56.100 -0.093 0.000 0.832 129 R CB 1.750 32.002 30.300 -0.081 0.000 1.139 129 R HN 1.010 nan 8.270 nan 0.000 0.457 130 G N 2.530 111.278 108.800 -0.086 0.000 2.756 130 G HA2 -0.191 3.771 3.960 0.003 0.000 0.678 130 G HA3 -0.191 3.771 3.960 0.003 0.000 0.678 130 G C -1.152 173.689 174.900 -0.098 0.000 1.349 130 G CA -0.959 44.092 45.100 -0.081 0.000 0.847 130 G HN 0.352 nan 8.290 nan 0.000 0.548 131 K N -0.250 120.107 120.400 -0.073 0.000 2.164 131 K HA 0.622 4.944 4.320 0.003 0.000 0.258 131 K C 0.485 177.049 176.600 -0.059 0.000 0.951 131 K CA -0.865 55.379 56.287 -0.072 0.000 0.844 131 K CB 1.773 34.249 32.500 -0.041 0.000 1.099 131 K HN 0.535 nan 8.250 nan 0.000 0.435 132 I N 2.132 122.646 120.570 -0.093 0.000 2.441 132 I HA 0.044 4.215 4.170 0.003 0.000 0.287 132 I C 1.098 177.256 176.117 0.068 0.000 1.049 132 I CA -0.102 61.175 61.300 -0.039 0.000 1.381 132 I CB 0.904 38.804 38.000 -0.166 0.000 1.409 132 I HN 0.625 nan 8.210 nan 0.000 0.523 133 T N 2.927 117.636 114.554 0.258 0.000 2.948 133 T HA 0.281 4.633 4.350 0.003 0.000 0.285 133 T C 0.754 175.439 174.700 -0.026 0.000 1.019 133 T CA -0.839 61.276 62.100 0.027 0.000 1.013 133 T CB 1.594 70.399 68.868 -0.106 0.000 1.117 133 T HN 0.412 nan 8.240 nan 0.000 0.533 134 L N 0.583 121.772 121.223 -0.058 0.000 2.079 134 L HA 0.089 4.430 4.340 0.003 0.000 0.210 134 L C 2.768 179.596 176.870 -0.070 0.000 1.081 134 L CA 1.701 56.508 54.840 -0.055 0.000 0.752 134 L CB -0.962 41.070 42.059 -0.045 0.000 0.896 134 L HN 0.826 nan 8.230 nan 0.000 0.433 135 R N -1.753 118.676 120.500 -0.118 0.000 2.115 135 R HA -0.155 4.187 4.340 0.003 0.000 0.230 135 R C 2.182 178.405 176.300 -0.127 0.000 1.111 135 R CA 1.447 57.470 56.100 -0.127 0.000 0.976 135 R CB -0.243 29.956 30.300 -0.168 0.000 0.870 135 R HN 0.569 nan 8.270 nan 0.000 0.445 136 H N -0.266 118.763 119.070 -0.068 0.000 2.389 136 H HA -0.087 4.470 4.556 0.003 0.000 0.299 136 H C 2.042 177.272 175.328 -0.164 0.000 1.081 136 H CA 1.539 57.525 56.048 -0.104 0.000 1.345 136 H CB 0.084 29.772 29.762 -0.122 0.000 1.393 136 H HN 0.128 nan 8.280 nan 0.000 0.520 137 L N 0.138 121.333 121.223 -0.047 0.000 2.027 137 L HA -0.175 4.167 4.340 0.003 0.000 0.206 137 L C 2.086 178.823 176.870 -0.223 0.000 1.074 137 L CA 0.982 55.732 54.840 -0.151 0.000 0.745 137 L CB -0.364 41.638 42.059 -0.096 0.000 0.898 137 L HN 0.305 nan 8.230 nan 0.000 0.433 138 L N -0.423 120.736 121.223 -0.107 0.000 2.275 138 L HA -0.129 4.213 4.340 0.003 0.000 0.215 138 L C 2.215 179.112 176.870 0.045 0.000 1.119 138 L CA 1.547 56.362 54.840 -0.041 0.000 0.790 138 L CB -0.705 41.368 42.059 0.023 0.000 0.919 138 L HN 0.466 nan 8.230 nan 0.000 0.443 139 T N -5.876 108.681 114.554 0.005 0.000 3.092 139 T HA 0.070 4.421 4.350 0.003 0.000 0.258 139 T C 0.564 175.169 174.700 -0.159 0.000 1.031 139 T CA -0.389 61.778 62.100 0.112 0.000 0.925 139 T CB -0.108 68.880 68.868 0.201 0.000 1.036 139 T HN 0.302 nan 8.240 nan 0.000 0.544 140 H N 1.588 120.450 119.070 -0.346 0.000 2.770 140 H HA -0.133 4.424 4.556 0.002 0.000 0.309 140 H C 0.443 175.412 175.328 -0.599 0.000 1.206 140 H CA 1.253 56.929 56.048 -0.620 0.000 1.147 140 H CB -2.183 26.923 29.762 -1.093 0.000 1.422 140 H HN 0.739 nan 8.280 nan 0.000 0.420 141 T N -3.877 110.552 114.554 -0.208 0.000 3.252 141 T HA 0.186 4.537 4.350 0.003 0.000 0.286 141 T C 1.568 176.155 174.700 -0.189 0.000 1.013 141 T CA 0.261 62.291 62.100 -0.117 0.000 0.914 141 T CB 0.298 69.220 68.868 0.089 0.000 1.131 141 T HN 0.341 nan 8.240 nan 0.000 0.529 142 S N 0.776 116.334 115.700 -0.236 0.000 2.461 142 S HA 0.390 4.862 4.470 0.003 0.000 0.228 142 S C 2.129 176.539 174.600 -0.317 0.000 1.005 142 S CA 0.717 58.740 58.200 -0.295 0.000 0.942 142 S CB -0.613 62.436 63.200 -0.251 0.000 0.776 142 S HN 1.347 nan 8.310 nan 0.000 0.514 143 G N 0.582 109.205 108.800 -0.294 0.000 2.194 143 G HA2 -0.195 3.767 3.960 0.003 0.000 0.236 143 G HA3 -0.195 3.767 3.960 0.003 0.000 0.236 143 G C -0.047 174.669 174.900 -0.306 0.000 0.987 143 G CA 0.071 45.002 45.100 -0.282 0.000 0.635 143 G HN 0.515 nan 8.290 nan 0.000 0.520 144 L N 1.014 122.048 121.223 -0.315 0.000 2.417 144 L HA 0.668 5.010 4.340 0.003 0.000 0.268 144 L C 0.925 177.569 176.870 -0.378 0.000 1.158 144 L CA 0.358 55.001 54.840 -0.328 0.000 0.819 144 L CB 1.522 43.407 42.059 -0.289 0.000 1.112 144 L HN 0.267 nan 8.230 nan 0.000 0.458 145 S N 0.368 115.825 115.700 -0.405 0.000 2.998 145 S HA 0.623 5.094 4.470 0.003 0.000 0.323 145 S C -1.612 172.680 174.600 -0.514 0.000 1.141 145 S CA -0.445 57.515 58.200 -0.400 0.000 0.873 145 S CB 1.013 64.034 63.200 -0.298 0.000 1.315 145 S HN 0.305 nan 8.310 nan 0.000 0.637 146 Y N 0.346 120.424 120.300 -0.370 0.000 2.462 146 Y HA 0.428 4.979 4.550 0.002 0.000 0.346 146 Y C 1.027 176.652 175.900 -0.458 0.000 0.976 146 Y CA -0.719 57.035 58.100 -0.576 0.000 1.044 146 Y CB 1.637 39.400 38.460 -1.163 0.000 1.230 146 Y HN 0.337 nan 8.280 nan 0.000 0.455 147 V N 2.675 122.512 119.914 -0.128 0.000 2.490 147 V HA -0.324 3.797 4.120 0.003 0.000 0.250 147 V C 1.691 177.819 176.094 0.058 0.000 1.061 147 V CA 2.209 64.519 62.300 0.016 0.000 1.064 147 V CB -0.804 31.089 31.823 0.116 0.000 0.670 147 V HN 0.801 nan 8.190 nan 0.000 0.461 148 F N -1.885 118.159 119.950 0.156 0.000 2.802 148 F HA 0.279 4.807 4.527 0.002 0.000 0.300 148 F C 1.481 177.360 175.800 0.131 0.000 1.168 148 F CA 0.570 58.638 58.000 0.113 0.000 1.433 148 F CB -0.355 38.679 39.000 0.058 0.000 1.115 148 F HN 0.100 nan 8.300 nan 0.000 0.582 149 L N -1.157 120.084 121.223 0.030 0.000 2.713 149 L HA 0.317 4.659 4.340 0.003 0.000 0.223 149 L C 0.211 177.174 176.870 0.155 0.000 1.040 149 L CA 0.340 55.264 54.840 0.141 0.000 0.894 149 L CB -0.334 41.785 42.059 0.100 0.000 1.361 149 L HN 0.152 nan 8.230 nan 0.000 0.490 150 H N 1.770 120.861 119.070 0.036 0.000 2.527 150 H HA 0.264 4.822 4.556 0.003 0.000 0.321 150 H C -1.838 173.532 175.328 0.070 0.000 1.087 150 H CA -1.812 54.264 56.048 0.047 0.000 1.337 150 H CB 2.008 31.763 29.762 -0.012 0.000 1.440 150 H HN -0.006 nan 8.280 nan 0.000 0.490 151 P HA -0.140 nan 4.420 nan 0.000 0.217 151 P C 1.798 179.229 177.300 0.218 0.000 1.150 151 P CA 0.766 63.916 63.100 0.083 0.000 0.832 151 P CB 0.561 32.261 31.700 0.001 0.000 0.787 152 L N -1.079 120.383 121.223 0.399 0.000 2.012 152 L HA -0.160 4.181 4.340 0.003 0.000 0.210 152 L C 2.780 179.880 176.870 0.383 0.000 1.073 152 L CA 1.425 56.521 54.840 0.426 0.000 0.748 152 L CB -0.913 41.343 42.059 0.328 0.000 0.891 152 L HN -0.082 nan 8.230 nan 0.000 0.431 153 L N -1.126 120.256 121.223 0.266 0.000 2.156 153 L HA -0.117 4.225 4.340 0.003 0.000 0.208 153 L C 2.804 179.823 176.870 0.248 0.000 1.095 153 L CA 0.735 55.697 54.840 0.202 0.000 0.770 153 L CB -0.437 41.658 42.059 0.060 0.000 0.914 153 L HN 0.196 nan 8.230 nan 0.000 0.439 154 R N 0.153 120.774 120.500 0.201 0.000 2.083 154 R HA -0.236 4.106 4.340 0.003 0.000 0.237 154 R C 2.197 178.571 176.300 0.123 0.000 1.137 154 R CA 1.806 57.998 56.100 0.154 0.000 0.951 154 R CB -0.262 30.112 30.300 0.123 0.000 0.851 154 R HN 0.255 nan 8.270 nan 0.000 0.434 155 E N 0.293 120.549 120.200 0.094 0.000 2.072 155 E HA -0.211 4.141 4.350 0.003 0.000 0.191 155 E C 1.729 178.317 176.600 -0.020 0.000 0.985 155 E CA 1.215 57.555 56.400 -0.100 0.000 0.801 155 E CB -0.379 29.102 29.700 -0.365 0.000 0.750 155 E HN 0.354 nan 8.360 nan 0.000 0.452 156 Y N 0.193 120.606 120.300 0.189 0.000 2.114 156 Y HA -0.311 4.241 4.550 0.003 0.000 0.282 156 Y C 2.413 178.486 175.900 0.288 0.000 1.165 156 Y CA 2.398 60.726 58.100 0.380 0.000 1.148 156 Y CB -0.167 38.465 38.460 0.288 0.000 0.972 156 Y HN 0.167 nan 8.280 nan 0.000 0.504 157 M N -0.753 119.007 119.600 0.267 0.000 2.156 157 M HA -0.129 4.352 4.480 0.003 0.000 0.264 157 M C 2.331 178.669 176.300 0.063 0.000 1.067 157 M CA 1.696 57.084 55.300 0.147 0.000 1.131 157 M CB -0.218 32.477 32.600 0.159 0.000 1.368 157 M HN 0.362 nan 8.290 nan 0.000 0.416 158 A N 0.132 122.979 122.820 0.045 0.000 1.908 158 A HA -0.208 4.114 4.320 0.003 0.000 0.218 158 A C 1.896 179.458 177.584 -0.037 0.000 1.181 158 A CA 1.513 53.546 52.037 -0.007 0.000 0.627 158 A CB -0.742 18.238 19.000 -0.033 0.000 0.818 158 A HN 0.613 nan 8.150 nan 0.000 0.445 159 Q N -1.487 118.293 119.800 -0.033 0.000 2.488 159 Q HA 0.083 4.424 4.340 0.003 0.000 0.211 159 Q C 1.251 177.151 176.000 -0.168 0.000 0.967 159 Q CA 0.928 56.700 55.803 -0.052 0.000 0.926 159 Q CB -0.150 28.646 28.738 0.097 0.000 0.992 159 Q HN 1.086 nan 8.270 nan 0.000 0.506 160 G N -0.136 108.586 108.800 -0.130 0.000 2.141 160 G HA2 -0.299 3.662 3.960 0.003 0.000 0.231 160 G HA3 -0.299 3.662 3.960 0.003 0.000 0.231 160 G C 0.394 175.145 174.900 -0.247 0.000 0.984 160 G CA 0.139 45.135 45.100 -0.174 0.000 0.660 160 G HN 0.380 nan 8.290 nan 0.000 0.525 161 Y N -0.198 119.931 120.300 -0.285 0.000 2.509 161 Y HA 0.323 4.875 4.550 0.003 0.000 0.293 161 Y C 2.458 178.239 175.900 -0.198 0.000 1.133 161 Y CA 1.459 59.319 58.100 -0.401 0.000 1.283 161 Y CB 0.185 37.952 38.460 -1.156 0.000 1.001 161 Y HN 0.374 nan 8.280 nan 0.000 0.555 162 L N 0.007 121.246 121.223 0.028 0.000 2.959 162 L HA 0.078 4.420 4.340 0.003 0.000 0.259 162 L C 1.904 178.805 176.870 0.052 0.000 1.185 162 L CA -0.012 54.886 54.840 0.096 0.000 0.998 162 L CB 0.044 42.200 42.059 0.163 0.000 1.337 162 L HN 0.211 nan 8.230 nan 0.000 0.555 163 Q N -0.026 119.779 119.800 0.007 0.000 2.291 163 Q HA -0.131 4.211 4.340 0.003 0.000 0.205 163 Q C 1.770 177.768 176.000 -0.002 0.000 0.970 163 Q CA 1.699 57.499 55.803 -0.004 0.000 0.876 163 Q CB -0.156 28.563 28.738 -0.031 0.000 0.935 163 Q HN 0.442 nan 8.270 nan 0.000 0.455 164 S N -0.540 115.163 115.700 0.004 0.000 2.535 164 S HA 0.382 4.854 4.470 0.003 0.000 0.214 164 S C 1.362 175.973 174.600 0.019 0.000 0.980 164 S CA -0.082 58.119 58.200 0.002 0.000 0.907 164 S CB 0.604 63.805 63.200 0.001 0.000 0.790 164 S HN 0.413 nan 8.310 nan 0.000 0.510 165 A N 1.724 124.570 122.820 0.043 0.000 2.929 165 A HA 0.489 4.811 4.320 0.003 0.000 0.279 165 A C 0.293 177.916 177.584 0.066 0.000 1.418 165 A CA -0.492 51.582 52.037 0.063 0.000 1.035 165 A CB -0.653 18.402 19.000 0.091 0.000 1.047 165 A HN 0.784 nan 8.150 nan 0.000 0.609 166 E N -0.748 119.475 120.200 0.038 0.000 2.366 166 E HA 0.683 5.035 4.350 0.003 0.000 0.278 166 E C -1.165 175.418 176.600 -0.028 0.000 0.923 166 E CA -0.991 55.433 56.400 0.040 0.000 0.761 166 E CB 1.478 31.204 29.700 0.042 0.000 1.231 166 E HN 0.053 nan 8.360 nan 0.000 0.443 167 K N 2.479 122.857 120.400 -0.036 0.000 2.525 167 K HA 0.359 4.681 4.320 0.003 0.000 0.254 167 K C -1.200 175.307 176.600 -0.155 0.000 0.934 167 K CA -0.849 55.283 56.287 -0.260 0.000 0.802 167 K CB 0.844 33.116 32.500 -0.380 0.000 1.295 167 K HN 0.644 nan 8.250 nan 0.000 0.433 168 F N 1.735 121.701 119.950 0.027 0.000 3.057 168 F HA -0.236 4.294 4.527 0.004 0.000 0.287 168 F C 0.996 176.797 175.800 0.003 0.000 0.834 168 F CA 1.137 59.148 58.000 0.019 0.000 1.147 168 F CB -2.102 36.914 39.000 0.027 0.000 1.245 168 F HN 0.996 nan 8.300 nan 0.000 0.509 169 G N -0.449 108.404 108.800 0.088 0.000 2.168 169 G HA2 -0.334 3.627 3.960 0.003 0.000 0.263 169 G HA3 -0.334 3.627 3.960 0.003 0.000 0.263 169 G C 0.140 175.052 174.900 0.021 0.000 0.977 169 G CA 0.192 45.314 45.100 0.038 0.000 0.659 169 G HN 0.583 nan 8.290 nan 0.000 0.533 170 I N 0.908 121.535 120.570 0.095 0.000 2.339 170 I HA 0.305 4.477 4.170 0.003 0.000 0.290 170 I C 0.607 176.840 176.117 0.192 0.000 0.994 170 I CA -0.574 60.810 61.300 0.139 0.000 1.191 170 I CB 1.651 39.805 38.000 0.257 0.000 1.343 170 I HN 0.178 nan 8.210 nan 0.000 0.458 171 Q N 4.355 124.265 119.800 0.183 0.000 2.314 171 Q HA 0.177 4.519 4.340 0.003 0.000 0.258 171 Q C 0.110 176.211 176.000 0.169 0.000 0.954 171 Q CA -0.234 55.664 55.803 0.158 0.000 0.890 171 Q CB 1.227 30.048 28.738 0.138 0.000 1.210 171 Q HN 0.703 nan 8.270 nan 0.000 0.410 172 S N 2.649 118.429 115.700 0.133 0.000 2.537 172 S HA 0.049 4.521 4.470 0.003 0.000 0.286 172 S C 0.678 175.151 174.600 -0.211 0.000 1.299 172 S CA -0.299 57.940 58.200 0.066 0.000 1.067 172 S CB 0.452 63.707 63.200 0.092 0.000 0.864 172 S HN 0.644 nan 8.310 nan 0.000 0.494 173 R N 3.348 123.406 120.500 -0.736 0.000 2.317 173 R HA 0.190 4.532 4.340 0.003 0.000 0.208 173 R C 0.776 176.743 176.300 -0.555 0.000 0.914 173 R CA 0.129 55.823 56.100 -0.676 0.000 1.060 173 R CB -0.601 29.123 30.300 -0.960 0.000 1.015 173 R HN 0.510 nan 8.270 nan 0.000 0.498 174 L N -0.569 120.368 121.223 -0.477 0.000 2.408 174 L HA 0.275 4.617 4.340 0.003 0.000 0.215 174 L C 2.061 178.926 176.870 -0.008 0.000 1.081 174 L CA 0.866 55.429 54.840 -0.462 0.000 0.840 174 L CB -0.809 40.889 42.059 -0.602 0.000 1.002 174 L HN 0.006 nan 8.230 nan 0.000 0.468 175 A N -0.075 122.746 122.820 0.001 0.000 1.897 175 A HA 0.051 4.372 4.320 0.003 0.000 0.215 175 A C -1.177 176.463 177.584 0.093 0.000 1.181 175 A CA 0.548 52.637 52.037 0.086 0.000 0.620 175 A CB -1.741 17.317 19.000 0.096 0.000 0.821 175 A HN 0.242 nan 8.150 nan 0.000 0.443 176 P HA 0.231 nan 4.420 nan 0.000 0.271 176 P C -2.511 174.703 177.300 -0.144 0.000 1.218 176 P CA -1.097 61.977 63.100 -0.044 0.000 0.780 176 P CB 0.297 31.956 31.700 -0.067 0.000 0.901 177 P HA 0.182 nan 4.420 nan 0.000 0.276 177 P C -0.621 176.486 177.300 -0.323 0.000 1.252 177 P CA -0.338 62.571 63.100 -0.319 0.000 0.802 177 P CB 0.578 32.010 31.700 -0.446 0.000 1.035 178 A N 0.967 123.612 122.820 -0.291 0.000 2.386 178 A HA 0.298 4.620 4.320 0.003 0.000 0.246 178 A C 1.101 178.479 177.584 -0.342 0.000 1.089 178 A CA 0.227 52.079 52.037 -0.308 0.000 0.790 178 A CB -0.268 18.560 19.000 -0.286 0.000 1.042 178 A HN 0.474 nan 8.150 nan 0.000 0.497 179 V N -2.137 117.556 119.914 -0.368 0.000 3.432 179 V HA 0.377 4.499 4.120 0.003 0.000 0.298 179 V C 0.156 176.084 176.094 -0.277 0.000 1.464 179 V CA 0.412 62.478 62.300 -0.391 0.000 1.046 179 V CB -0.889 30.513 31.823 -0.702 0.000 0.887 179 V HN 0.776 nan 8.190 nan 0.000 0.441 180 N N -0.246 118.306 118.700 -0.247 0.000 3.106 180 N HA 0.330 5.072 4.740 0.003 0.000 0.253 180 N C -1.882 173.508 175.510 -0.200 0.000 1.506 180 N CA -0.357 52.581 53.050 -0.188 0.000 0.876 180 N CB 2.234 40.630 38.487 -0.152 0.000 1.452 180 N HN 0.186 nan 8.380 nan 0.000 0.542 181 D N 0.786 121.081 120.400 -0.175 0.000 2.312 181 D HA 0.346 4.987 4.640 0.003 0.000 0.248 181 D C -2.130 174.025 176.300 -0.241 0.000 1.086 181 D CA -0.802 53.082 54.000 -0.193 0.000 0.948 181 D CB 0.898 41.607 40.800 -0.151 0.000 1.162 181 D HN 0.291 nan 8.370 nan 0.000 0.446 182 P HA 0.091 nan 4.420 nan 0.000 0.271 182 P C 0.768 177.794 177.300 -0.456 0.000 1.216 182 P CA 0.169 62.951 63.100 -0.531 0.000 0.771 182 P CB 0.855 32.122 31.700 -0.721 0.000 0.864 183 G N 2.619 111.191 108.800 -0.380 0.000 2.199 183 G HA2 -0.343 3.619 3.960 0.003 0.000 0.254 183 G HA3 -0.343 3.619 3.960 0.003 0.000 0.254 183 G C 1.062 175.931 174.900 -0.052 0.000 0.982 183 G CA 0.488 45.533 45.100 -0.091 0.000 0.632 183 G HN 0.694 nan 8.290 nan 0.000 0.529 184 A N 0.223 122.987 122.820 -0.094 0.000 1.872 184 A HA 0.506 4.827 4.320 0.003 0.000 0.214 184 A C 1.058 178.629 177.584 -0.021 0.000 1.187 184 A CA 2.117 54.120 52.037 -0.056 0.000 0.614 184 A CB -0.126 18.827 19.000 -0.079 0.000 0.826 184 A HN 1.410 nan 8.150 nan 0.000 0.442 185 E N -3.979 116.203 120.200 -0.029 0.000 2.437 185 E HA 0.368 4.720 4.350 0.003 0.000 0.280 185 E C -1.339 175.280 176.600 0.032 0.000 1.044 185 E CA -1.051 55.364 56.400 0.025 0.000 0.826 185 E CB 0.247 29.960 29.700 0.022 0.000 1.358 185 E HN 0.261 nan 8.360 nan 0.000 0.459 186 W N 2.621 123.871 121.300 -0.083 0.000 2.388 186 W HA 0.521 5.182 4.660 0.002 0.000 0.308 186 W C -1.151 175.273 176.519 -0.159 0.000 1.263 186 W CA -0.172 57.102 57.345 -0.118 0.000 1.286 186 W CB 0.476 29.867 29.460 -0.116 0.000 1.294 186 W HN 0.418 nan 8.180 nan 0.000 0.493 187 I N 8.047 128.193 120.570 -0.708 0.000 2.512 187 I HA 0.065 4.237 4.170 0.003 0.000 0.287 187 I C -0.919 174.673 176.117 -0.874 0.000 1.069 187 I CA -1.344 59.589 61.300 -0.611 0.000 1.056 187 I CB 1.209 39.020 38.000 -0.316 0.000 1.229 187 I HN 0.220 nan 8.210 nan 0.000 0.429 188 Y N 5.651 125.351 120.300 -1.000 0.000 2.650 188 Y HA 0.509 5.060 4.550 0.002 0.000 0.331 188 Y C 0.481 176.217 175.900 -0.272 0.000 1.165 188 Y CA 0.263 57.945 58.100 -0.696 0.000 1.473 188 Y CB 0.376 38.751 38.460 -0.142 0.000 1.224 188 Y HN 0.668 nan 8.280 nan 0.000 0.533 189 G N 2.270 110.706 108.800 -0.608 0.000 2.682 189 G HA2 0.244 4.206 3.960 0.003 0.000 0.303 189 G HA3 0.244 4.206 3.960 0.003 0.000 0.303 189 G C -0.154 174.090 174.900 -1.094 0.000 1.341 189 G CA -0.293 44.217 45.100 -0.985 0.000 0.784 189 G HN 0.571 nan 8.290 nan 0.000 0.497 190 T N -0.715 113.213 114.554 -1.043 0.000 3.496 190 T HA 0.028 4.380 4.350 0.003 0.000 0.253 190 T C 1.399 175.953 174.700 -0.243 0.000 1.134 190 T CA 0.501 62.228 62.100 -0.621 0.000 0.993 190 T CB -0.388 68.197 68.868 -0.471 0.000 1.018 190 T HN 0.357 nan 8.240 nan 0.000 0.571 191 N N 1.417 119.958 118.700 -0.266 0.000 2.137 191 N HA -0.064 4.678 4.740 0.003 0.000 0.190 191 N C 1.404 176.852 175.510 -0.104 0.000 1.017 191 N CA 1.015 53.940 53.050 -0.209 0.000 0.859 191 N CB -0.138 38.044 38.487 -0.509 0.000 1.002 191 N HN 0.353 nan 8.380 nan 0.000 0.428 192 L N 1.320 122.488 121.223 -0.092 0.000 2.418 192 L HA 0.002 4.344 4.340 0.003 0.000 0.218 192 L C 1.516 178.408 176.870 0.038 0.000 1.125 192 L CA 1.012 55.854 54.840 0.003 0.000 0.835 192 L CB -0.806 41.297 42.059 0.073 0.000 0.953 192 L HN 0.086 nan 8.230 nan 0.000 0.454 193 D N -0.894 119.495 120.400 -0.018 0.000 2.123 193 D HA -0.211 4.431 4.640 0.003 0.000 0.200 193 D C 2.092 178.323 176.300 -0.115 0.000 0.976 193 D CA 1.173 55.131 54.000 -0.070 0.000 0.831 193 D CB -0.041 40.597 40.800 -0.270 0.000 0.974 193 D HN 0.340 nan 8.370 nan 0.000 0.469 194 W N 1.801 123.057 121.300 -0.073 0.000 2.381 194 W HA -0.064 4.597 4.660 0.003 0.000 0.301 194 W C 2.764 179.247 176.519 -0.061 0.000 1.205 194 W CA 1.009 58.311 57.345 -0.072 0.000 1.285 194 W CB -0.255 29.134 29.460 -0.118 0.000 1.133 194 W HN -0.067 nan 8.180 nan 0.000 0.521 195 A N 0.515 123.428 122.820 0.155 0.000 1.940 195 A HA -0.126 4.196 4.320 0.003 0.000 0.219 195 A C 2.186 179.793 177.584 0.039 0.000 1.176 195 A CA 2.032 54.110 52.037 0.068 0.000 0.631 195 A CB -1.544 17.469 19.000 0.022 0.000 0.814 195 A HN 0.341 nan 8.150 nan 0.000 0.446 196 G N -0.251 108.572 108.800 0.038 0.000 2.418 196 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 196 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 196 G C 1.596 176.480 174.900 -0.026 0.000 1.158 196 G CA 1.059 46.161 45.100 0.004 0.000 0.771 196 G HN 0.411 nan 8.290 nan 0.000 0.545 197 K N 0.198 120.600 120.400 0.003 0.000 2.063 197 K HA -0.002 4.319 4.320 0.003 0.000 0.208 197 K C 2.411 179.030 176.600 0.032 0.000 1.048 197 K CA 0.681 56.976 56.287 0.014 0.000 0.928 197 K CB -0.840 31.698 32.500 0.062 0.000 0.713 197 K HN 0.411 nan 8.250 nan 0.000 0.442 198 L N 0.950 122.206 121.223 0.056 0.000 2.042 198 L HA -0.192 4.149 4.340 0.003 0.000 0.210 198 L C 2.176 179.022 176.870 -0.039 0.000 1.076 198 L CA 1.087 55.941 54.840 0.023 0.000 0.749 198 L CB -0.189 41.886 42.059 0.026 0.000 0.893 198 L HN -0.138 nan 8.230 nan 0.000 0.432 199 V N 0.060 119.923 119.914 -0.085 0.000 2.332 199 V HA -0.310 3.811 4.120 0.003 0.000 0.248 199 V C 2.427 178.415 176.094 -0.177 0.000 1.055 199 V CA 2.226 64.408 62.300 -0.196 0.000 1.038 199 V CB -0.661 30.983 31.823 -0.299 0.000 0.651 199 V HN 0.520 nan 8.190 nan 0.000 0.450 200 E N -0.106 120.028 120.200 -0.110 0.000 2.085 200 E HA -0.240 4.112 4.350 0.003 0.000 0.194 200 E C 2.458 179.037 176.600 -0.035 0.000 0.994 200 E CA 1.376 57.736 56.400 -0.066 0.000 0.801 200 E CB -0.191 29.475 29.700 -0.056 0.000 0.743 200 E HN 0.561 nan 8.360 nan 0.000 0.453 201 R N 0.211 120.696 120.500 -0.025 0.000 2.119 201 R HA 0.051 4.393 4.340 0.003 0.000 0.222 201 R C 2.305 178.599 176.300 -0.010 0.000 1.088 201 R CA 0.822 56.918 56.100 -0.006 0.000 0.984 201 R CB -0.108 30.199 30.300 0.011 0.000 0.884 201 R HN 0.075 nan 8.270 nan 0.000 0.447 202 A N 0.698 123.502 122.820 -0.027 0.000 1.969 202 A HA -0.134 4.188 4.320 0.003 0.000 0.218 202 A C 2.086 179.663 177.584 -0.011 0.000 1.169 202 A CA 1.894 53.917 52.037 -0.025 0.000 0.635 202 A CB -0.438 18.536 19.000 -0.043 0.000 0.810 202 A HN 0.455 nan 8.150 nan 0.000 0.445 203 T N -5.749 108.796 114.554 -0.015 0.000 2.990 203 T HA 0.413 4.765 4.350 0.003 0.000 0.250 203 T C 1.448 176.178 174.700 0.049 0.000 1.041 203 T CA 1.107 63.228 62.100 0.035 0.000 1.010 203 T CB 0.220 69.130 68.868 0.070 0.000 1.003 203 T HN 1.649 nan 8.240 nan 0.000 0.499 204 G N 1.481 110.298 108.800 0.027 0.000 2.148 204 G HA2 -0.196 3.766 3.960 0.003 0.000 0.254 204 G HA3 -0.196 3.766 3.960 0.003 0.000 0.254 204 G C -0.129 174.796 174.900 0.040 0.000 0.981 204 G CA 0.446 45.563 45.100 0.029 0.000 0.670 204 G HN 0.651 nan 8.290 nan 0.000 0.528 205 L N 0.869 122.128 121.223 0.059 0.000 2.330 205 L HA 0.534 4.876 4.340 0.003 0.000 0.271 205 L C 0.383 177.283 176.870 0.049 0.000 1.013 205 L CA -1.174 53.712 54.840 0.077 0.000 0.816 205 L CB 1.331 43.482 42.059 0.153 0.000 1.287 205 L HN 0.298 nan 8.230 nan 0.000 0.435 206 D N 1.222 121.643 120.400 0.035 0.000 2.357 206 D HA -0.004 4.638 4.640 0.003 0.000 0.242 206 D C 0.716 177.029 176.300 0.022 0.000 1.153 206 D CA -0.395 53.602 54.000 -0.006 0.000 0.918 206 D CB 1.241 42.024 40.800 -0.028 0.000 1.181 206 D HN 0.294 nan 8.370 nan 0.000 0.435 207 L N 0.754 121.937 121.223 -0.067 0.000 2.131 207 L HA -0.116 4.225 4.340 0.003 0.000 0.210 207 L C 2.171 179.128 176.870 0.146 0.000 1.092 207 L CA 1.796 56.624 54.840 -0.021 0.000 0.759 207 L CB -1.061 40.843 42.059 -0.259 0.000 0.903 207 L HN 0.676 nan 8.230 nan 0.000 0.435 208 E N -0.474 119.776 120.200 0.084 0.000 2.038 208 E HA -0.305 4.047 4.350 0.003 0.000 0.195 208 E C 2.235 178.957 176.600 0.204 0.000 1.000 208 E CA 1.935 58.498 56.400 0.271 0.000 0.803 208 E CB -0.351 29.467 29.700 0.195 0.000 0.750 208 E HN 0.603 nan 8.360 nan 0.000 0.448 209 Q N -1.355 118.525 119.800 0.135 0.000 2.084 209 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 209 Q C 2.110 178.174 176.000 0.107 0.000 0.978 209 Q CA 1.669 57.533 55.803 0.102 0.000 0.844 209 Q CB -0.375 28.409 28.738 0.076 0.000 0.898 209 Q HN 0.509 nan 8.270 nan 0.000 0.426 210 Y N 0.597 120.935 120.300 0.063 0.000 2.128 210 Y HA -0.299 4.255 4.550 0.007 0.000 0.284 210 Y C 2.024 177.973 175.900 0.080 0.000 1.154 210 Y CA 1.619 59.756 58.100 0.062 0.000 1.149 210 Y CB -0.347 38.146 38.460 0.055 0.000 0.976 210 Y HN 0.287 nan 8.280 nan 0.000 0.505 211 L N 0.579 121.970 121.223 0.281 0.000 1.997 211 L HA -0.311 4.030 4.340 0.003 0.000 0.216 211 L C 2.179 179.079 176.870 0.050 0.000 1.074 211 L CA 2.065 57.026 54.840 0.202 0.000 0.763 211 L CB -1.032 41.200 42.059 0.289 0.000 0.890 211 L HN 0.278 nan 8.230 nan 0.000 0.434 212 Q N -0.061 119.770 119.800 0.052 0.000 2.050 212 Q HA -0.210 4.132 4.340 0.003 0.000 0.202 212 Q C 2.235 178.208 176.000 -0.046 0.000 0.980 212 Q CA 2.112 57.923 55.803 0.013 0.000 0.840 212 Q CB -0.400 28.357 28.738 0.031 0.000 0.898 212 Q HN 0.700 nan 8.270 nan 0.000 0.424 213 E N -0.082 120.057 120.200 -0.101 0.000 2.216 213 E HA -0.028 4.324 4.350 0.003 0.000 0.192 213 E C 1.233 177.712 176.600 -0.201 0.000 0.988 213 E CA 0.458 56.772 56.400 -0.145 0.000 0.834 213 E CB 0.197 29.798 29.700 -0.165 0.000 0.772 213 E HN 0.354 nan 8.360 nan 0.000 0.479 214 N N -0.706 117.825 118.700 -0.281 0.000 2.239 214 N HA 0.176 4.918 4.740 0.003 0.000 0.208 214 N C 1.377 176.811 175.510 -0.126 0.000 1.200 214 N CA 0.238 53.117 53.050 -0.286 0.000 0.895 214 N CB 1.158 39.260 38.487 -0.641 0.000 1.085 214 N HN 0.112 nan 8.380 nan 0.000 0.500 215 I N -0.241 120.283 120.570 -0.078 0.000 3.570 215 I HA 0.026 4.198 4.170 0.003 0.000 0.270 215 I C 1.737 177.834 176.117 -0.034 0.000 1.162 215 I CA 0.276 61.556 61.300 -0.034 0.000 1.413 215 I CB 0.162 38.163 38.000 0.001 0.000 1.437 215 I HN -0.005 nan 8.210 nan 0.000 0.457 216 C N 1.315 120.599 119.300 -0.026 0.000 2.462 216 C HA -0.020 4.442 4.460 0.003 0.000 0.278 216 C C 3.145 178.122 174.990 -0.023 0.000 1.253 216 C CA 1.076 60.084 59.018 -0.017 0.000 1.713 216 C CB -1.083 26.657 27.740 -0.001 0.000 2.049 216 C HN 0.574 nan 8.230 nan 0.000 0.477 217 A N 1.885 124.687 122.820 -0.031 0.000 1.883 217 A HA -0.133 4.189 4.320 0.003 0.000 0.217 217 A C 0.234 177.800 177.584 -0.030 0.000 1.186 217 A CA 2.139 54.157 52.037 -0.030 0.000 0.624 217 A CB -1.998 16.979 19.000 -0.038 0.000 0.822 217 A HN 0.493 nan 8.150 nan 0.000 0.444 218 P HA -0.062 nan 4.420 nan 0.000 0.222 218 P C 0.896 178.180 177.300 -0.026 0.000 1.147 218 P CA 0.843 63.924 63.100 -0.032 0.000 0.790 218 P CB -0.038 31.639 31.700 -0.038 0.000 0.780 219 L N -2.843 118.365 121.223 -0.025 0.000 2.640 219 L HA 0.343 4.685 4.340 0.003 0.000 0.230 219 L C 1.206 178.068 176.870 -0.013 0.000 1.123 219 L CA 0.330 55.158 54.840 -0.019 0.000 0.900 219 L CB -0.607 41.438 42.059 -0.024 0.000 1.146 219 L HN 0.062 nan 8.230 nan 0.000 0.484 220 G N 1.572 110.364 108.800 -0.014 0.000 2.198 220 G HA2 -0.295 3.667 3.960 0.003 0.000 0.260 220 G HA3 -0.295 3.667 3.960 0.003 0.000 0.260 220 G C 0.132 175.027 174.900 -0.008 0.000 1.025 220 G CA -0.015 45.078 45.100 -0.011 0.000 0.769 220 G HN 0.322 nan 8.290 nan 0.000 0.507 221 I N 1.083 121.648 120.570 -0.008 0.000 2.371 221 I HA 0.351 4.523 4.170 0.003 0.000 0.290 221 I C 1.634 177.753 176.117 0.003 0.000 1.028 221 I CA 0.509 61.807 61.300 -0.002 0.000 1.345 221 I CB 1.420 39.419 38.000 -0.002 0.000 1.407 221 I HN 0.252 nan 8.210 nan 0.000 0.501 222 T N -1.020 113.537 114.554 0.006 0.000 3.040 222 T HA 0.108 4.460 4.350 0.003 0.000 0.266 222 T C 0.334 175.045 174.700 0.019 0.000 1.005 222 T CA -0.248 61.858 62.100 0.010 0.000 0.906 222 T CB -0.145 68.725 68.868 0.004 0.000 1.082 222 T HN 0.665 nan 8.240 nan 0.000 0.531 223 D N 0.761 121.177 120.400 0.026 0.000 2.819 223 D HA 0.274 4.916 4.640 0.003 0.000 0.326 223 D C -0.117 176.221 176.300 0.063 0.000 1.408 223 D CA -0.460 53.564 54.000 0.041 0.000 0.811 223 D CB -0.133 40.687 40.800 0.032 0.000 1.148 223 D HN 0.456 nan 8.370 nan 0.000 0.457 224 M N 0.738 120.372 119.600 0.057 0.000 2.142 224 M HA 0.462 4.944 4.480 0.003 0.000 0.299 224 M C -1.784 174.544 176.300 0.046 0.000 0.960 224 M CA 0.039 55.373 55.300 0.057 0.000 0.920 224 M CB 2.071 34.693 32.600 0.037 0.000 1.541 224 M HN -0.035 nan 8.290 nan 0.000 0.429 225 T N 2.652 117.241 114.554 0.058 0.000 2.885 225 T HA 0.468 4.820 4.350 0.003 0.000 0.322 225 T C -0.296 174.459 174.700 0.093 0.000 1.387 225 T CA -0.425 61.729 62.100 0.090 0.000 1.041 225 T CB 0.952 69.903 68.868 0.138 0.000 1.287 225 T HN 0.579 nan 8.240 nan 0.000 0.491 226 F N 1.595 121.657 119.950 0.188 0.000 2.615 226 F HA 0.332 4.862 4.527 0.005 0.000 0.297 226 F C 1.801 177.743 175.800 0.237 0.000 1.124 226 F CA 0.225 58.350 58.000 0.209 0.000 1.451 226 F CB 0.464 39.527 39.000 0.105 0.000 1.103 226 F HN 0.145 nan 8.300 nan 0.000 0.569 227 K N 1.275 121.866 120.400 0.317 0.000 2.847 227 K HA 0.183 4.505 4.320 0.003 0.000 0.213 227 K C 1.011 177.656 176.600 0.075 0.000 1.174 227 K CA -0.125 56.264 56.287 0.171 0.000 1.095 227 K CB 0.609 33.182 32.500 0.123 0.000 1.581 227 K HN 0.166 nan 8.250 nan 0.000 0.514 228 L N 1.204 122.428 121.223 0.001 0.000 2.081 228 L HA -0.210 4.132 4.340 0.003 0.000 0.212 228 L C 1.697 178.501 176.870 -0.110 0.000 1.080 228 L CA 2.004 56.746 54.840 -0.163 0.000 0.754 228 L CB -0.011 41.657 42.059 -0.652 0.000 0.893 228 L HN 0.304 nan 8.230 nan 0.000 0.433 229 Q N -0.430 119.317 119.800 -0.089 0.000 2.437 229 Q HA -0.145 4.197 4.340 0.003 0.000 0.210 229 Q C 1.804 177.780 176.000 -0.040 0.000 0.972 229 Q CA 0.996 56.760 55.803 -0.065 0.000 0.903 229 Q CB -0.226 28.471 28.738 -0.069 0.000 0.967 229 Q HN 0.714 nan 8.270 nan 0.000 0.486 230 Q N -0.014 119.772 119.800 -0.022 0.000 2.320 230 Q HA 0.095 4.437 4.340 0.003 0.000 0.201 230 Q C -0.047 175.950 176.000 -0.004 0.000 0.910 230 Q CA 0.063 55.861 55.803 -0.009 0.000 0.946 230 Q CB 0.689 29.430 28.738 0.007 0.000 1.062 230 Q HN -0.030 nan 8.270 nan 0.000 0.503 231 R N 0.693 121.186 120.500 -0.011 0.000 2.477 231 R HA 0.205 4.546 4.340 0.003 0.000 0.285 231 R C -2.193 174.097 176.300 -0.017 0.000 1.415 231 R CA -1.957 54.139 56.100 -0.007 0.000 1.446 231 R CB 0.766 31.068 30.300 0.004 0.000 1.110 231 R HN 0.002 nan 8.270 nan 0.000 0.590 232 P HA -0.213 nan 4.420 nan 0.000 0.216 232 P C 0.941 178.230 177.300 -0.019 0.000 1.150 232 P CA 1.374 64.463 63.100 -0.019 0.000 0.843 232 P CB 0.281 31.972 31.700 -0.015 0.000 0.787 233 D N -0.812 119.581 120.400 -0.013 0.000 2.144 233 D HA -0.170 4.472 4.640 0.003 0.000 0.199 233 D C 1.741 178.034 176.300 -0.012 0.000 0.984 233 D CA 1.356 55.349 54.000 -0.012 0.000 0.834 233 D CB -0.995 39.800 40.800 -0.007 0.000 0.955 233 D HN 0.220 nan 8.370 nan 0.000 0.465 234 M N -0.030 119.564 119.600 -0.009 0.000 2.193 234 M HA 0.048 4.529 4.480 0.003 0.000 0.265 234 M C 2.596 178.883 176.300 -0.022 0.000 1.071 234 M CA 0.690 55.988 55.300 -0.004 0.000 1.140 234 M CB -0.127 32.480 32.600 0.012 0.000 1.369 234 M HN -0.064 nan 8.290 nan 0.000 0.423 235 L N 0.144 121.345 121.223 -0.037 0.000 2.043 235 L HA -0.209 4.133 4.340 0.003 0.000 0.212 235 L C 2.767 179.604 176.870 -0.055 0.000 1.075 235 L CA 1.279 56.087 54.840 -0.055 0.000 0.752 235 L CB -0.864 41.165 42.059 -0.050 0.000 0.891 235 L HN 0.324 nan 8.230 nan 0.000 0.432 236 A N -0.120 122.675 122.820 -0.040 0.000 2.067 236 A HA -0.139 4.183 4.320 0.003 0.000 0.219 236 A C 2.164 179.724 177.584 -0.041 0.000 1.158 236 A CA 1.294 53.308 52.037 -0.039 0.000 0.661 236 A CB -0.281 18.701 19.000 -0.030 0.000 0.801 236 A HN 0.443 nan 8.150 nan 0.000 0.452 237 R N -0.769 119.709 120.500 -0.038 0.000 2.476 237 R HA 0.116 4.458 4.340 0.003 0.000 0.276 237 R C 0.288 176.568 176.300 -0.033 0.000 0.941 237 R CA -0.217 55.864 56.100 -0.032 0.000 1.088 237 R CB 0.268 30.556 30.300 -0.021 0.000 1.216 237 R HN 0.636 nan 8.270 nan 0.000 0.533 238 R N 1.114 121.583 120.500 -0.053 0.000 2.694 238 R HA 0.424 4.766 4.340 0.003 0.000 0.268 238 R C -0.080 176.167 176.300 -0.088 0.000 1.061 238 R CA -0.078 55.989 56.100 -0.056 0.000 1.133 238 R CB 0.415 30.647 30.300 -0.113 0.000 1.020 238 R HN -0.131 nan 8.270 nan 0.000 0.475 239 A N 2.022 124.826 122.820 -0.027 0.000 2.466 239 A HA 0.106 4.428 4.320 0.003 0.000 0.238 239 A C -0.454 176.998 177.584 -0.221 0.000 1.074 239 A CA -0.273 51.757 52.037 -0.013 0.000 0.774 239 A CB 0.140 19.232 19.000 0.153 0.000 1.015 239 A HN 0.829 nan 8.150 nan 0.000 0.498 240 D N 0.334 120.687 120.400 -0.079 0.000 2.229 240 D HA 0.317 4.959 4.640 0.003 0.000 0.249 240 D C 0.060 176.481 176.300 0.202 0.000 1.027 240 D CA -0.044 53.944 54.000 -0.021 0.000 0.923 240 D CB 1.085 42.006 40.800 0.201 0.000 1.174 240 D HN 0.624 nan 8.370 nan 0.000 0.443 241 Q N 0.247 120.258 119.800 0.352 0.000 2.327 241 Q HA 0.267 4.609 4.340 0.003 0.000 0.254 241 Q C -0.790 175.343 176.000 0.222 0.000 0.952 241 Q CA 0.063 56.075 55.803 0.348 0.000 0.884 241 Q CB 0.697 29.665 28.738 0.383 0.000 1.224 241 Q HN 0.279 nan 8.270 nan 0.000 0.422 242 T N 2.902 117.577 114.554 0.202 0.000 2.888 242 T HA 0.338 4.690 4.350 0.003 0.000 0.284 242 T C -1.465 173.333 174.700 0.165 0.000 1.017 242 T CA -0.480 61.724 62.100 0.173 0.000 1.022 242 T CB 0.963 69.925 68.868 0.157 0.000 1.013 242 T HN 0.594 nan 8.240 nan 0.000 0.465 243 H N 1.035 120.132 119.070 0.045 0.000 2.538 243 H HA 0.546 5.104 4.556 0.003 0.000 0.353 243 H C -0.364 174.974 175.328 0.016 0.000 1.109 243 H CA -0.828 55.233 56.048 0.021 0.000 1.192 243 H CB 1.047 30.811 29.762 0.003 0.000 1.555 243 H HN 0.358 nan 8.280 nan 0.000 0.518 244 R N 4.088 124.328 120.500 -0.433 0.000 2.202 244 R HA 0.152 4.494 4.340 0.003 0.000 0.334 244 R C -0.644 175.494 176.300 -0.269 0.000 1.036 244 R CA -0.682 55.260 56.100 -0.263 0.000 0.878 244 R CB 0.140 30.305 30.300 -0.225 0.000 1.067 244 R HN 0.732 nan 8.270 nan 0.000 0.457 245 N N 1.753 120.452 118.700 -0.002 0.000 2.468 245 N HA -0.095 4.647 4.740 0.003 0.000 0.265 245 N C 0.933 176.450 175.510 0.012 0.000 1.199 245 N CA 0.528 53.629 53.050 0.085 0.000 0.928 245 N CB 1.421 39.964 38.487 0.093 0.000 1.059 245 N HN 0.531 nan 8.380 nan 0.000 0.467 246 S N 2.928 118.650 115.700 0.036 0.000 2.400 246 S HA -0.166 4.306 4.470 0.003 0.000 0.232 246 S C 1.690 176.292 174.600 0.003 0.000 1.025 246 S CA 1.483 59.687 58.200 0.007 0.000 0.993 246 S CB -0.372 62.846 63.200 0.031 0.000 0.808 246 S HN 0.725 nan 8.310 nan 0.000 0.478 247 A N 1.624 124.454 122.820 0.016 0.000 1.854 247 A HA -0.058 4.263 4.320 0.003 0.000 0.214 247 A C 1.687 179.272 177.584 0.001 0.000 1.192 247 A CA 1.761 53.804 52.037 0.009 0.000 0.611 247 A CB -0.429 18.581 19.000 0.016 0.000 0.832 247 A HN 0.751 nan 8.150 nan 0.000 0.442 248 D N -3.440 116.962 120.400 0.003 0.000 2.469 248 D HA 0.279 4.921 4.640 0.003 0.000 0.213 248 D C 1.093 177.386 176.300 -0.012 0.000 1.135 248 D CA 0.808 54.807 54.000 -0.002 0.000 0.834 248 D CB -0.537 40.266 40.800 0.005 0.000 1.009 248 D HN 0.824 nan 8.370 nan 0.000 0.507 249 G N 0.969 109.757 108.800 -0.020 0.000 2.166 249 G HA2 -0.313 3.648 3.960 0.003 0.000 0.260 249 G HA3 -0.313 3.648 3.960 0.003 0.000 0.260 249 G C 0.205 175.089 174.900 -0.028 0.000 0.986 249 G CA -0.000 45.077 45.100 -0.037 0.000 0.683 249 G HN 0.324 nan 8.290 nan 0.000 0.527 250 R N -0.494 120.002 120.500 -0.007 0.000 2.500 250 R HA 0.545 4.887 4.340 0.003 0.000 0.275 250 R C 0.737 177.047 176.300 0.017 0.000 1.051 250 R CA -0.592 55.512 56.100 0.007 0.000 1.088 250 R CB 0.680 30.992 30.300 0.020 0.000 1.063 250 R HN 0.278 nan 8.270 nan 0.000 0.511 251 L N 3.101 124.341 121.223 0.028 0.000 2.305 251 L HA 0.450 4.792 4.340 0.003 0.000 0.281 251 L C 0.646 177.566 176.870 0.082 0.000 1.085 251 L CA -0.151 54.718 54.840 0.048 0.000 0.813 251 L CB 0.643 42.732 42.059 0.051 0.000 1.157 251 L HN 0.335 nan 8.230 nan 0.000 0.436 252 R N 1.429 121.998 120.500 0.116 0.000 2.771 252 R HA 0.304 4.645 4.340 0.003 0.000 0.274 252 R C -1.243 175.171 176.300 0.190 0.000 0.987 252 R CA -1.057 55.130 56.100 0.145 0.000 0.908 252 R CB 2.285 32.664 30.300 0.131 0.000 1.213 252 R HN 0.362 nan 8.270 nan 0.000 0.468 253 Y N 1.691 122.037 120.300 0.077 0.000 2.717 253 Y HA -0.048 4.503 4.550 0.002 0.000 0.330 253 Y C -0.294 175.662 175.900 0.093 0.000 1.217 253 Y CA 0.343 58.491 58.100 0.080 0.000 1.506 253 Y CB 0.430 38.923 38.460 0.054 0.000 1.268 253 Y HN 0.418 nan 8.280 nan 0.000 0.561 254 D N 5.260 125.379 120.400 -0.468 0.000 2.461 254 D HA 0.076 4.717 4.640 0.003 0.000 0.240 254 D C -1.279 174.618 176.300 -0.673 0.000 1.094 254 D CA -0.524 53.239 54.000 -0.395 0.000 0.868 254 D CB 0.391 41.157 40.800 -0.058 0.000 1.062 254 D HN 0.609 nan 8.370 nan 0.000 0.530 255 D N 2.626 122.612 120.400 -0.689 0.000 2.600 255 D HA -0.009 4.633 4.640 0.003 0.000 0.226 255 D C -0.372 175.865 176.300 -0.105 0.000 1.119 255 D CA 0.034 53.791 54.000 -0.406 0.000 1.051 255 D CB -0.208 40.497 40.800 -0.158 0.000 1.106 255 D HN 0.084 nan 8.370 nan 0.000 0.491 256 S N 1.923 117.627 115.700 0.008 0.000 2.531 256 S HA 0.007 4.479 4.470 0.003 0.000 0.279 256 S C 1.549 176.181 174.600 0.053 0.000 1.305 256 S CA -0.585 57.653 58.200 0.065 0.000 1.058 256 S CB 1.307 64.620 63.200 0.189 0.000 0.899 256 S HN 0.308 nan 8.310 nan 0.000 0.493 257 V N 6.589 126.446 119.914 -0.096 0.000 2.453 257 V HA -0.159 3.963 4.120 0.003 0.000 0.252 257 V C 1.222 177.254 176.094 -0.103 0.000 1.068 257 V CA 1.984 64.197 62.300 -0.144 0.000 1.070 257 V CB -0.898 30.752 31.823 -0.287 0.000 0.664 257 V HN 1.006 nan 8.190 nan 0.000 0.461 258 Y N -1.497 118.851 120.300 0.080 0.000 2.497 258 Y HA 0.005 4.558 4.550 0.004 0.000 0.292 258 Y C 1.852 177.804 175.900 0.087 0.000 1.137 258 Y CA 1.040 59.189 58.100 0.081 0.000 1.285 258 Y CB -0.421 38.033 38.460 -0.010 0.000 0.991 258 Y HN 0.333 nan 8.280 nan 0.000 0.556 259 F N -0.199 119.909 119.950 0.264 0.000 2.727 259 F HA 0.133 4.661 4.527 0.001 0.000 0.302 259 F C 1.628 177.456 175.800 0.047 0.000 1.097 259 F CA 0.067 58.148 58.000 0.135 0.000 1.330 259 F CB -0.002 39.086 39.000 0.146 0.000 1.084 259 F HN 0.036 nan 8.300 nan 0.000 0.578 260 R N -0.555 120.068 120.500 0.205 0.000 2.307 260 R HA 0.638 4.980 4.340 0.003 0.000 0.200 260 R C 0.307 176.632 176.300 0.040 0.000 0.893 260 R CA 0.432 56.597 56.100 0.108 0.000 1.042 260 R CB 0.393 30.749 30.300 0.093 0.000 1.059 260 R HN 0.006 nan 8.270 nan 0.000 0.530 261 A N 0.926 123.772 122.820 0.044 0.000 2.488 261 A HA 0.350 4.672 4.320 0.003 0.000 0.298 261 A C -0.891 176.718 177.584 0.041 0.000 1.044 261 A CA -0.808 51.204 52.037 -0.042 0.000 0.693 261 A CB 1.702 20.638 19.000 -0.106 0.000 1.272 261 A HN -0.025 nan 8.150 nan 0.000 0.402 262 D N 1.103 121.499 120.400 -0.008 0.000 2.277 262 D HA 0.321 4.963 4.640 0.003 0.000 0.208 262 D C 1.178 177.539 176.300 0.102 0.000 0.962 262 D CA 2.048 56.114 54.000 0.109 0.000 0.865 262 D CB 0.140 40.985 40.800 0.074 0.000 0.939 262 D HN 1.540 nan 8.370 nan 0.000 0.510 263 G N 1.531 110.336 108.800 0.007 0.000 2.730 263 G HA2 -0.232 3.730 3.960 0.003 0.000 0.686 263 G HA3 -0.232 3.730 3.960 0.003 0.000 0.686 263 G C 0.664 175.576 174.900 0.020 0.000 1.343 263 G CA 0.061 45.222 45.100 0.102 0.000 0.826 263 G HN 0.248 nan 8.290 nan 0.000 0.582 264 E N -0.306 119.957 120.200 0.105 0.000 2.285 264 E HA 0.070 4.421 4.350 0.003 0.000 0.194 264 E C 0.861 177.393 176.600 -0.112 0.000 0.997 264 E CA 1.354 57.782 56.400 0.047 0.000 0.845 264 E CB 0.028 29.807 29.700 0.132 0.000 0.782 264 E HN 0.884 nan 8.360 nan 0.000 0.491 265 E N -0.155 119.869 120.200 -0.294 0.000 2.416 265 E HA 0.457 4.809 4.350 0.003 0.000 0.273 265 E C -1.211 174.983 176.600 -0.677 0.000 0.935 265 E CA -1.220 54.910 56.400 -0.449 0.000 0.784 265 E CB 1.339 30.781 29.700 -0.429 0.000 1.301 265 E HN -0.008 nan 8.360 nan 0.000 0.454 266 C N 1.768 120.708 119.300 -0.599 0.000 2.464 266 C HA 0.343 4.805 4.460 0.003 0.000 0.370 266 C C -0.740 173.947 174.990 -0.505 0.000 1.267 266 C CA -0.530 58.035 59.018 -0.756 0.000 1.781 266 C CB -1.815 25.207 27.740 -1.197 0.000 2.431 266 C HN 0.413 nan 8.230 nan 0.000 0.556 267 F N 2.271 122.147 119.950 -0.123 0.000 2.313 267 F HA 0.369 4.898 4.527 0.002 0.000 0.369 267 F C 1.351 177.237 175.800 0.144 0.000 1.109 267 F CA -0.906 57.085 58.000 -0.015 0.000 1.132 267 F CB 0.597 39.619 39.000 0.035 0.000 1.291 267 F HN 0.779 nan 8.300 nan 0.000 0.496 268 G N 1.533 110.506 108.800 0.288 0.000 2.708 268 G HA2 -0.045 3.917 3.960 0.003 0.000 0.210 268 G HA3 -0.045 3.917 3.960 0.003 0.000 0.210 268 G C 1.543 176.600 174.900 0.261 0.000 1.141 268 G CA 0.626 45.926 45.100 0.333 0.000 0.788 268 G HN 0.824 nan 8.290 nan 0.000 0.531 269 G N -0.241 108.694 108.800 0.226 0.000 2.777 269 G HA2 0.215 4.177 3.960 0.003 0.000 0.211 269 G HA3 0.215 4.177 3.960 0.003 0.000 0.211 269 G C 1.216 176.239 174.900 0.205 0.000 1.149 269 G CA 0.934 46.163 45.100 0.215 0.000 0.785 269 G HN 0.661 nan 8.290 nan 0.000 0.536 270 Q N -2.587 117.319 119.800 0.176 0.000 1.793 270 Q HA 0.140 4.481 4.340 0.003 0.000 0.186 270 Q C 1.528 177.480 176.000 -0.081 0.000 0.714 270 Q CA 0.585 56.404 55.803 0.028 0.000 0.808 270 Q CB -0.229 28.492 28.738 -0.029 0.000 1.211 270 Q HN 0.120 nan 8.270 nan 0.000 0.402 271 G N 0.970 109.825 108.800 0.092 0.000 3.088 271 G HA2 0.342 4.304 3.960 0.003 0.000 0.217 271 G HA3 0.342 4.304 3.960 0.003 0.000 0.217 271 G C 0.172 174.908 174.900 -0.272 0.000 1.159 271 G CA 0.138 45.278 45.100 0.066 0.000 0.760 271 G HN 0.075 nan 8.290 nan 0.000 0.550 272 V N 1.193 120.803 119.914 -0.507 0.000 2.546 272 V HA 0.479 4.601 4.120 0.003 0.000 0.284 272 V C -0.627 175.130 176.094 -0.562 0.000 1.050 272 V CA -0.516 61.425 62.300 -0.598 0.000 0.981 272 V CB 1.023 32.523 31.823 -0.539 0.000 0.990 272 V HN 0.156 nan 8.190 nan 0.000 0.474 273 F N 2.978 122.887 119.950 -0.070 0.000 2.436 273 F HA 0.722 5.250 4.527 0.001 0.000 0.340 273 F C 0.480 176.314 175.800 0.058 0.000 1.113 273 F CA 0.011 58.036 58.000 0.042 0.000 1.022 273 F CB 1.949 41.007 39.000 0.096 0.000 1.128 273 F HN 0.496 nan 8.300 nan 0.000 0.466 274 S N 0.534 116.389 115.700 0.258 0.000 2.636 274 S HA 0.583 5.054 4.470 0.003 0.000 0.268 274 S C -1.009 173.681 174.600 0.150 0.000 1.159 274 S CA -0.782 57.529 58.200 0.186 0.000 0.815 274 S CB 1.128 64.425 63.200 0.161 0.000 1.130 274 S HN 0.704 nan 8.310 nan 0.000 0.471 275 S N 1.436 117.164 115.700 0.046 0.000 2.632 275 S HA 0.509 4.981 4.470 0.003 0.000 0.271 275 S C -2.147 172.280 174.600 -0.288 0.000 1.260 275 S CA -0.943 57.199 58.200 -0.097 0.000 1.010 275 S CB 0.753 63.907 63.200 -0.077 0.000 0.965 275 S HN 0.479 nan 8.310 nan 0.000 0.534 276 P HA -0.019 nan 4.420 nan 0.000 0.216 276 P C 1.728 178.869 177.300 -0.265 0.000 1.150 276 P CA 1.723 64.303 63.100 -0.867 0.000 0.843 276 P CB -0.519 30.671 31.700 -0.851 0.000 0.787 277 G N -0.579 108.106 108.800 -0.191 0.000 2.446 277 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 277 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 277 G C 1.712 176.591 174.900 -0.035 0.000 1.168 277 G CA 1.122 46.165 45.100 -0.094 0.000 0.771 277 G HN 0.215 nan 8.290 nan 0.000 0.551 278 S N -0.463 115.226 115.700 -0.020 0.000 2.383 278 S HA -0.089 4.383 4.470 0.003 0.000 0.227 278 S C 1.974 176.599 174.600 0.042 0.000 1.026 278 S CA 0.955 59.163 58.200 0.013 0.000 0.981 278 S CB -0.410 62.804 63.200 0.024 0.000 0.818 278 S HN 0.466 nan 8.310 nan 0.000 0.472 279 Y N 1.707 121.993 120.300 -0.023 0.000 2.165 279 Y HA -0.183 4.371 4.550 0.007 0.000 0.286 279 Y C 2.406 178.325 175.900 0.033 0.000 1.155 279 Y CA 1.764 59.881 58.100 0.029 0.000 1.164 279 Y CB -0.352 38.195 38.460 0.145 0.000 0.978 279 Y HN 0.211 nan 8.280 nan 0.000 0.513 280 M N 0.682 120.361 119.600 0.133 0.000 2.213 280 M HA -0.182 4.300 4.480 0.003 0.000 0.263 280 M C 1.752 178.078 176.300 0.044 0.000 1.062 280 M CA 1.716 57.073 55.300 0.095 0.000 1.105 280 M CB -0.422 32.227 32.600 0.081 0.000 1.385 280 M HN 0.079 nan 8.290 nan 0.000 0.417 281 K N -0.951 119.457 120.400 0.015 0.000 2.103 281 K HA -0.115 4.207 4.320 0.003 0.000 0.207 281 K C 1.813 178.403 176.600 -0.016 0.000 1.048 281 K CA 1.575 57.880 56.287 0.030 0.000 0.930 281 K CB -0.404 32.101 32.500 0.008 0.000 0.716 281 K HN 0.282 nan 8.250 nan 0.000 0.444 282 V N 1.921 121.758 119.914 -0.127 0.000 2.270 282 V HA -0.241 3.881 4.120 0.003 0.000 0.245 282 V C 2.249 178.238 176.094 -0.174 0.000 1.043 282 V CA 1.590 63.765 62.300 -0.208 0.000 1.014 282 V CB -0.483 31.099 31.823 -0.402 0.000 0.645 282 V HN 0.259 nan 8.190 nan 0.000 0.447 283 L N -0.480 120.631 121.223 -0.187 0.000 2.013 283 L HA -0.274 4.068 4.340 0.003 0.000 0.212 283 L C 2.619 179.544 176.870 0.091 0.000 1.073 283 L CA 2.367 57.179 54.840 -0.046 0.000 0.753 283 L CB -1.013 41.085 42.059 0.064 0.000 0.890 283 L HN 0.486 nan 8.230 nan 0.000 0.432 284 H N -0.785 118.283 119.070 -0.002 0.000 2.353 284 H HA -0.190 4.356 4.556 -0.017 0.000 0.300 284 H C 2.561 177.891 175.328 0.003 0.000 1.090 284 H CA 1.502 57.559 56.048 0.016 0.000 1.327 284 H CB 0.382 30.151 29.762 0.012 0.000 1.383 284 H HN 0.269 nan 8.280 nan 0.000 0.508 285 S N 0.089 115.745 115.700 -0.074 0.000 2.368 285 S HA -0.105 4.366 4.470 0.003 0.000 0.225 285 S C 2.344 176.896 174.600 -0.081 0.000 1.030 285 S CA 1.022 59.146 58.200 -0.126 0.000 0.999 285 S CB -0.275 62.880 63.200 -0.075 0.000 0.844 285 S HN 0.411 nan 8.310 nan 0.000 0.459 286 L N 0.583 121.790 121.223 -0.026 0.000 2.056 286 L HA -0.055 4.286 4.340 0.003 0.000 0.207 286 L C 2.513 179.409 176.870 0.045 0.000 1.078 286 L CA 0.972 55.833 54.840 0.035 0.000 0.749 286 L CB -0.553 41.555 42.059 0.082 0.000 0.901 286 L HN 0.356 nan 8.230 nan 0.000 0.433 287 L N 0.115 121.365 121.223 0.045 0.000 2.017 287 L HA -0.195 4.147 4.340 0.003 0.000 0.208 287 L C 2.436 179.280 176.870 -0.042 0.000 1.073 287 L CA 1.828 56.688 54.840 0.034 0.000 0.745 287 L CB -0.434 41.689 42.059 0.107 0.000 0.894 287 L HN 0.067 nan 8.230 nan 0.000 0.432 288 K N -0.355 119.977 120.400 -0.114 0.000 2.362 288 K HA -0.041 4.281 4.320 0.003 0.000 0.200 288 K C 0.241 176.786 176.600 -0.092 0.000 1.046 288 K CA 0.492 56.696 56.287 -0.138 0.000 0.952 288 K CB -0.001 32.344 32.500 -0.258 0.000 0.753 288 K HN 0.271 nan 8.250 nan 0.000 0.466 289 R N 1.029 121.486 120.500 -0.071 0.000 3.422 289 R HA -0.142 4.200 4.340 0.003 0.000 0.267 289 R C -0.043 176.227 176.300 -0.050 0.000 1.074 289 R CA 0.832 56.903 56.100 -0.048 0.000 0.718 289 R CB -1.894 28.378 30.300 -0.047 0.000 1.157 289 R HN 0.448 nan 8.270 nan 0.000 0.440 290 D N -0.615 119.746 120.400 -0.066 0.000 2.349 290 D HA 0.065 4.707 4.640 0.003 0.000 0.224 290 D C 1.416 177.691 176.300 -0.041 0.000 1.029 290 D CA 0.717 54.680 54.000 -0.061 0.000 0.879 290 D CB 0.039 40.788 40.800 -0.086 0.000 0.906 290 D HN 0.461 nan 8.370 nan 0.000 0.528 291 G N -0.004 108.778 108.800 -0.031 0.000 2.184 291 G HA2 -0.331 3.631 3.960 0.003 0.000 0.264 291 G HA3 -0.331 3.631 3.960 0.003 0.000 0.264 291 G C 0.873 175.762 174.900 -0.019 0.000 0.975 291 G CA 0.539 45.628 45.100 -0.019 0.000 0.642 291 G HN 0.344 nan 8.290 nan 0.000 0.536 292 L N -0.342 120.864 121.223 -0.028 0.000 2.156 292 L HA 0.280 4.622 4.340 0.003 0.000 0.208 292 L C 2.836 179.692 176.870 -0.023 0.000 1.095 292 L CA 1.879 56.702 54.840 -0.027 0.000 0.770 292 L CB -0.514 41.523 42.059 -0.035 0.000 0.914 292 L HN 0.476 nan 8.230 nan 0.000 0.439 293 L N -2.576 118.635 121.223 -0.020 0.000 2.362 293 L HA 0.180 4.521 4.340 0.003 0.000 0.204 293 L C 0.211 177.087 176.870 0.009 0.000 1.060 293 L CA 0.219 55.054 54.840 -0.010 0.000 0.827 293 L CB 0.284 42.333 42.059 -0.017 0.000 1.027 293 L HN -0.025 nan 8.230 nan 0.000 0.474 294 L N -0.938 120.291 121.223 0.010 0.000 2.465 294 L HA 0.332 4.674 4.340 0.003 0.000 0.257 294 L C -0.856 176.023 176.870 0.016 0.000 0.988 294 L CA -0.736 54.117 54.840 0.022 0.000 0.827 294 L CB 2.491 44.571 42.059 0.034 0.000 1.397 294 L HN -0.047 nan 8.230 nan 0.000 0.410 295 Q N 1.873 121.684 119.800 0.019 0.000 2.395 295 Q HA 0.064 4.406 4.340 0.003 0.000 0.271 295 Q C -1.657 174.353 176.000 0.017 0.000 1.026 295 Q CA -1.254 54.557 55.803 0.014 0.000 0.900 295 Q CB 0.680 29.427 28.738 0.015 0.000 1.266 295 Q HN 0.271 nan 8.270 nan 0.000 0.430 296 P HA -0.286 nan 4.420 nan 0.000 0.216 296 P C 1.060 178.370 177.300 0.018 0.000 1.150 296 P CA 1.374 64.478 63.100 0.006 0.000 0.843 296 P CB 0.124 31.819 31.700 -0.008 0.000 0.787 297 Q N -1.167 118.643 119.800 0.018 0.000 2.224 297 Q HA -0.082 4.259 4.340 0.003 0.000 0.203 297 Q C 1.429 177.455 176.000 0.042 0.000 0.970 297 Q CA 1.796 57.614 55.803 0.025 0.000 0.865 297 Q CB -1.802 26.947 28.738 0.018 0.000 0.922 297 Q HN 0.180 nan 8.270 nan 0.000 0.445 298 T N 1.530 116.111 114.554 0.044 0.000 2.812 298 T HA -0.018 4.333 4.350 0.003 0.000 0.264 298 T C 2.158 176.909 174.700 0.084 0.000 1.042 298 T CA 1.237 63.369 62.100 0.054 0.000 1.140 298 T CB -0.206 68.689 68.868 0.045 0.000 0.870 298 T HN 0.104 nan 8.240 nan 0.000 0.445 299 V N 2.413 122.384 119.914 0.095 0.000 2.332 299 V HA -0.200 3.922 4.120 0.003 0.000 0.248 299 V C 2.341 178.591 176.094 0.260 0.000 1.055 299 V CA 1.759 64.159 62.300 0.167 0.000 1.038 299 V CB -0.647 31.259 31.823 0.139 0.000 0.651 299 V HN 0.408 nan 8.190 nan 0.000 0.450 300 D N -0.153 120.337 120.400 0.149 0.000 2.149 300 D HA -0.163 4.478 4.640 0.003 0.000 0.198 300 D C 1.948 178.367 176.300 0.198 0.000 0.990 300 D CA 1.058 55.142 54.000 0.140 0.000 0.839 300 D CB -0.333 40.496 40.800 0.048 0.000 0.948 300 D HN 0.348 nan 8.370 nan 0.000 0.460 301 L N 0.352 121.661 121.223 0.142 0.000 2.079 301 L HA -0.108 4.234 4.340 0.003 0.000 0.210 301 L C 2.161 179.104 176.870 0.121 0.000 1.081 301 L CA 1.404 56.311 54.840 0.112 0.000 0.752 301 L CB -0.427 41.676 42.059 0.073 0.000 0.896 301 L HN 0.002 nan 8.230 nan 0.000 0.433 302 M N -2.057 117.627 119.600 0.141 0.000 2.279 302 M HA -0.200 4.282 4.480 0.003 0.000 0.264 302 M C 1.459 177.711 176.300 -0.081 0.000 1.062 302 M CA 1.683 56.995 55.300 0.019 0.000 1.099 302 M CB -0.281 32.296 32.600 -0.039 0.000 1.394 302 M HN 0.162 nan 8.290 nan 0.000 0.426 303 F N -0.438 119.531 119.950 0.032 0.000 2.765 303 F HA 0.082 4.609 4.527 -0.000 0.000 0.302 303 F C 0.818 176.626 175.800 0.015 0.000 1.111 303 F CA -0.276 57.739 58.000 0.025 0.000 1.359 303 F CB 0.191 39.211 39.000 0.033 0.000 1.097 303 F HN 0.006 nan 8.300 nan 0.000 0.577 304 Q N 1.530 121.423 119.800 0.155 0.000 2.267 304 Q HA 0.248 4.590 4.340 0.003 0.000 0.255 304 Q C -2.369 173.672 176.000 0.068 0.000 0.923 304 Q CA -2.629 53.235 55.803 0.102 0.000 0.925 304 Q CB 0.347 29.135 28.738 0.084 0.000 1.195 304 Q HN -0.033 nan 8.270 nan 0.000 0.417 305 P HA -0.044 nan 4.420 nan 0.000 0.258 305 P C -0.214 177.126 177.300 0.067 0.000 1.187 305 P CA 0.445 63.577 63.100 0.053 0.000 0.767 305 P CB 0.489 32.214 31.700 0.042 0.000 0.770 306 A N 4.735 127.612 122.820 0.095 0.000 2.147 306 A HA 0.112 4.433 4.320 0.003 0.000 0.211 306 A C 0.737 178.381 177.584 0.100 0.000 1.160 306 A CA 0.396 52.494 52.037 0.101 0.000 0.781 306 A CB -0.286 18.799 19.000 0.141 0.000 0.842 306 A HN 0.458 nan 8.150 nan 0.000 0.475 307 L N 1.321 122.609 121.223 0.108 0.000 2.292 307 L HA 0.279 4.620 4.340 0.003 0.000 0.284 307 L C 0.102 177.013 176.870 0.068 0.000 1.065 307 L CA -0.557 54.343 54.840 0.101 0.000 0.806 307 L CB 1.024 43.149 42.059 0.109 0.000 1.175 307 L HN 0.289 nan 8.230 nan 0.000 0.431 308 E N 3.599 123.836 120.200 0.062 0.000 2.409 308 E HA 0.016 4.368 4.350 0.003 0.000 0.257 308 E C -1.565 175.060 176.600 0.043 0.000 1.150 308 E CA -1.443 54.984 56.400 0.046 0.000 0.942 308 E CB 0.518 30.243 29.700 0.042 0.000 0.979 308 E HN 0.392 nan 8.360 nan 0.000 0.447 309 P HA -0.211 nan 4.420 nan 0.000 0.216 309 P C 1.243 178.562 177.300 0.031 0.000 1.150 309 P CA 1.383 64.499 63.100 0.028 0.000 0.843 309 P CB 0.103 31.817 31.700 0.022 0.000 0.787 310 R N -0.278 120.242 120.500 0.034 0.000 2.083 310 R HA -0.106 4.236 4.340 0.003 0.000 0.237 310 R C 2.194 178.522 176.300 0.047 0.000 1.137 310 R CA 1.386 57.508 56.100 0.036 0.000 0.951 310 R CB -0.829 29.492 30.300 0.034 0.000 0.851 310 R HN 0.179 nan 8.270 nan 0.000 0.434 311 L N 0.186 121.444 121.223 0.059 0.000 2.109 311 L HA -0.099 4.242 4.340 0.003 0.000 0.207 311 L C 2.603 179.511 176.870 0.063 0.000 1.086 311 L CA 1.237 56.126 54.840 0.081 0.000 0.760 311 L CB -0.494 41.631 42.059 0.109 0.000 0.910 311 L HN 0.387 nan 8.230 nan 0.000 0.437 312 E N 0.303 120.530 120.200 0.044 0.000 2.058 312 E HA -0.278 4.074 4.350 0.003 0.000 0.194 312 E C 2.070 178.673 176.600 0.006 0.000 0.997 312 E CA 1.301 57.709 56.400 0.015 0.000 0.801 312 E CB 0.105 29.816 29.700 0.017 0.000 0.746 312 E HN 0.311 nan 8.360 nan 0.000 0.450 313 E N 0.512 120.724 120.200 0.021 0.000 2.038 313 E HA -0.238 4.113 4.350 0.003 0.000 0.195 313 E C 2.030 178.652 176.600 0.035 0.000 1.000 313 E CA 1.190 57.603 56.400 0.023 0.000 0.803 313 E CB -0.263 29.453 29.700 0.027 0.000 0.750 313 E HN 0.377 nan 8.360 nan 0.000 0.448 314 Q N 0.334 120.166 119.800 0.052 0.000 2.119 314 Q HA -0.131 4.211 4.340 0.003 0.000 0.201 314 Q C 2.195 178.256 176.000 0.102 0.000 0.972 314 Q CA 1.127 56.978 55.803 0.081 0.000 0.847 314 Q CB -0.262 28.529 28.738 0.089 0.000 0.903 314 Q HN 0.311 nan 8.270 nan 0.000 0.433 315 M N 0.446 120.076 119.600 0.051 0.000 2.086 315 M HA -0.186 4.296 4.480 0.003 0.000 0.261 315 M C 1.586 177.857 176.300 -0.049 0.000 1.067 315 M CA 1.575 56.845 55.300 -0.050 0.000 1.116 315 M CB -0.170 32.238 32.600 -0.320 0.000 1.348 315 M HN 0.188 nan 8.290 nan 0.000 0.407 316 N N 0.228 118.900 118.700 -0.047 0.000 2.120 316 N HA -0.226 4.516 4.740 0.003 0.000 0.188 316 N C 1.694 177.212 175.510 0.013 0.000 1.024 316 N CA 1.286 54.317 53.050 -0.032 0.000 0.852 316 N CB -0.578 37.892 38.487 -0.029 0.000 1.003 316 N HN 0.529 nan 8.380 nan 0.000 0.424 317 Q N 1.155 120.983 119.800 0.048 0.000 2.050 317 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 317 Q C 1.922 177.984 176.000 0.103 0.000 0.980 317 Q CA 1.662 57.506 55.803 0.068 0.000 0.840 317 Q CB -0.484 28.300 28.738 0.078 0.000 0.898 317 Q HN 0.523 nan 8.270 nan 0.000 0.424 318 H N 0.038 119.152 119.070 0.074 0.000 2.321 318 H HA -0.035 4.522 4.556 0.003 0.000 0.300 318 H C 2.109 177.529 175.328 0.154 0.000 1.087 318 H CA 2.453 58.580 56.048 0.132 0.000 1.319 318 H CB -0.168 29.706 29.762 0.186 0.000 1.379 318 H HN 0.202 nan 8.280 nan 0.000 0.501 319 M N -0.142 119.439 119.600 -0.032 0.000 2.099 319 M HA -0.122 4.360 4.480 0.003 0.000 0.262 319 M C 1.668 177.943 176.300 -0.041 0.000 1.067 319 M CA 1.594 56.871 55.300 -0.038 0.000 1.124 319 M CB -0.033 32.568 32.600 0.001 0.000 1.353 319 M HN 0.270 nan 8.290 nan 0.000 0.410 320 D N 0.904 121.292 120.400 -0.020 0.000 2.149 320 D HA -0.123 4.519 4.640 0.003 0.000 0.198 320 D C 1.716 178.013 176.300 -0.005 0.000 0.990 320 D CA 1.579 55.573 54.000 -0.009 0.000 0.839 320 D CB -0.166 40.634 40.800 0.001 0.000 0.948 320 D HN 0.352 nan 8.370 nan 0.000 0.460 321 A N -0.383 122.432 122.820 -0.009 0.000 2.238 321 A HA 0.113 4.434 4.320 0.003 0.000 0.208 321 A C 1.043 178.648 177.584 0.035 0.000 1.177 321 A CA 0.211 52.256 52.037 0.013 0.000 0.804 321 A CB 0.325 19.347 19.000 0.037 0.000 0.823 321 A HN 0.032 nan 8.150 nan 0.000 0.482 322 S N 0.750 116.444 115.700 -0.010 0.000 2.272 322 S HA 0.253 4.725 4.470 0.003 0.000 0.207 322 S C -2.107 172.493 174.600 0.000 0.000 1.336 322 S CA -0.688 57.544 58.200 0.054 0.000 1.259 322 S CB 0.750 63.815 63.200 -0.225 0.000 1.130 322 S HN 0.414 nan 8.310 nan 0.000 0.444 323 P HA -0.138 nan 4.420 nan 0.000 0.226 323 P C 1.263 178.576 177.300 0.021 0.000 1.153 323 P CA 0.966 64.076 63.100 0.017 0.000 0.777 323 P CB -0.205 31.508 31.700 0.021 0.000 0.794 324 H N -0.549 118.485 119.070 -0.061 0.000 2.495 324 H HA 0.072 4.630 4.556 0.003 0.000 0.287 324 H C 1.724 177.027 175.328 -0.042 0.000 1.033 324 H CA 0.640 56.659 56.048 -0.048 0.000 1.307 324 H CB -1.076 28.671 29.762 -0.025 0.000 1.401 324 H HN 0.190 nan 8.280 nan 0.000 0.555 325 I N 0.393 120.597 120.570 -0.610 0.000 2.512 325 I HA -0.090 4.082 4.170 0.003 0.000 0.247 325 I C 0.342 176.300 176.117 -0.265 0.000 1.094 325 I CA 0.476 61.476 61.300 -0.501 0.000 1.427 325 I CB -0.222 37.320 38.000 -0.763 0.000 1.149 325 I HN 0.116 nan 8.210 nan 0.000 0.438 326 N N 0.730 119.257 118.700 -0.289 0.000 2.608 326 N HA -0.254 4.488 4.740 0.003 0.000 0.273 326 N C 0.190 175.750 175.510 0.083 0.000 1.133 326 N CA 0.360 53.361 53.050 -0.082 0.000 0.726 326 N CB -1.202 37.244 38.487 -0.068 0.000 0.890 326 N HN 0.346 nan 8.380 nan 0.000 0.548 327 Y N -0.827 119.488 120.300 0.024 0.000 2.274 327 Y HA -0.001 4.550 4.550 0.002 0.000 0.290 327 Y C 2.350 178.166 175.900 -0.140 0.000 1.145 327 Y CA 1.226 59.221 58.100 -0.175 0.000 1.203 327 Y CB -0.120 38.209 38.460 -0.218 0.000 0.984 327 Y HN 0.494 nan 8.280 nan 0.000 0.533 328 G N -0.654 108.208 108.800 0.104 0.000 2.848 328 G HA2 0.292 4.253 3.960 0.003 0.000 0.208 328 G HA3 0.292 4.253 3.960 0.003 0.000 0.208 328 G C 1.438 176.354 174.900 0.027 0.000 1.152 328 G CA 0.497 45.607 45.100 0.017 0.000 0.789 328 G HN 0.665 nan 8.290 nan 0.000 0.531 329 G N 1.309 110.157 108.800 0.080 0.000 2.634 329 G HA2 -0.341 3.621 3.960 0.003 0.000 0.318 329 G HA3 -0.341 3.621 3.960 0.003 0.000 0.318 329 G C -0.337 174.518 174.900 -0.075 0.000 1.207 329 G CA 0.708 45.763 45.100 -0.074 0.000 0.987 329 G HN 0.332 nan 8.290 nan 0.000 0.547 330 P HA 0.073 nan 4.420 nan 0.000 0.233 330 P C 1.257 178.685 177.300 0.215 0.000 1.167 330 P CA 0.872 64.028 63.100 0.094 0.000 0.770 330 P CB -0.048 31.764 31.700 0.186 0.000 0.837 331 M N 0.529 120.178 119.600 0.082 0.000 2.252 331 M HA 0.120 4.602 4.480 0.003 0.000 0.321 331 M C -1.902 174.429 176.300 0.052 0.000 1.070 331 M CA -1.202 54.085 55.300 -0.022 0.000 1.143 331 M CB -0.855 31.664 32.600 -0.135 0.000 1.498 331 M HN -0.233 nan 8.290 nan 0.000 0.445 332 P HA -0.043 nan 4.420 nan 0.000 0.265 332 P C 0.413 177.722 177.300 0.014 0.000 1.187 332 P CA 0.162 63.301 63.100 0.066 0.000 0.766 332 P CB 0.391 32.125 31.700 0.056 0.000 0.820 333 M N 1.078 120.686 119.600 0.014 0.000 2.374 333 M HA -0.008 4.474 4.480 0.003 0.000 0.264 333 M C 0.310 176.606 176.300 -0.006 0.000 1.067 333 M CA 1.158 56.457 55.300 -0.001 0.000 1.103 333 M CB -0.604 31.994 32.600 -0.004 0.000 1.402 333 M HN 0.028 nan 8.290 nan 0.000 0.444 334 V N 1.658 121.570 119.914 -0.003 0.000 2.378 334 V HA 0.591 4.712 4.120 0.003 0.000 0.288 334 V C -0.718 175.366 176.094 -0.016 0.000 1.016 334 V CA -0.778 61.517 62.300 -0.008 0.000 0.840 334 V CB 1.900 33.721 31.823 -0.003 0.000 0.994 334 V HN 0.227 nan 8.190 nan 0.000 0.431 335 L N 4.360 125.566 121.223 -0.028 0.000 2.545 335 L HA 0.652 4.993 4.340 0.003 0.000 0.258 335 L C -0.707 176.137 176.870 -0.044 0.000 0.942 335 L CA -0.612 54.203 54.840 -0.042 0.000 0.855 335 L CB 2.176 44.196 42.059 -0.066 0.000 1.374 335 L HN 0.616 nan 8.230 nan 0.000 0.411 336 R N 3.309 123.784 120.500 -0.041 0.000 2.296 336 R HA 0.569 4.911 4.340 0.003 0.000 0.323 336 R C -0.879 175.391 176.300 -0.051 0.000 1.067 336 R CA 0.217 56.294 56.100 -0.038 0.000 0.946 336 R CB 0.176 30.460 30.300 -0.027 0.000 0.991 336 R HN 0.641 nan 8.270 nan 0.000 0.448 337 R N 1.820 122.284 120.500 -0.058 0.000 2.892 337 R HA 0.614 4.956 4.340 0.003 0.000 0.265 337 R C -0.648 175.615 176.300 -0.061 0.000 1.025 337 R CA -0.986 55.071 56.100 -0.072 0.000 0.982 337 R CB 2.099 32.340 30.300 -0.099 0.000 1.185 337 R HN 0.586 nan 8.270 nan 0.000 0.484 338 S N -0.164 115.504 115.700 -0.053 0.000 2.851 338 S HA 0.644 5.115 4.470 0.003 0.000 0.317 338 S C -1.744 172.862 174.600 0.010 0.000 1.144 338 S CA -0.647 57.541 58.200 -0.020 0.000 0.862 338 S CB 1.069 64.276 63.200 0.012 0.000 1.259 338 S HN 0.376 nan 8.310 nan 0.000 0.564 339 F N 0.528 120.436 119.950 -0.069 0.000 2.520 339 F HA 0.702 5.232 4.527 0.004 0.000 0.322 339 F C 0.655 176.478 175.800 0.038 0.000 1.103 339 F CA -0.023 57.974 58.000 -0.006 0.000 0.926 339 F CB 1.705 40.756 39.000 0.084 0.000 1.154 339 F HN 0.713 nan 8.300 nan 0.000 0.453 340 G N 3.856 112.523 108.800 -0.222 0.000 2.945 340 G HA2 0.465 4.427 3.960 0.003 0.000 0.156 340 G HA3 0.465 4.427 3.960 0.003 0.000 0.156 340 G C -1.194 173.724 174.900 0.030 0.000 1.375 340 G CA -0.795 44.255 45.100 -0.083 0.000 1.039 340 G HN 0.553 nan 8.290 nan 0.000 0.586 341 L N 0.733 121.948 121.223 -0.013 0.000 2.283 341 L HA 0.565 4.907 4.340 0.003 0.000 0.281 341 L C 0.968 177.830 176.870 -0.013 0.000 1.033 341 L CA 0.290 55.160 54.840 0.050 0.000 0.848 341 L CB 1.152 43.240 42.059 0.048 0.000 1.226 341 L HN 0.977 nan 8.230 nan 0.000 0.429 342 G N 1.851 110.672 108.800 0.035 0.000 2.284 342 G HA2 0.036 3.998 3.960 0.003 0.000 0.201 342 G HA3 0.036 3.998 3.960 0.003 0.000 0.201 342 G C 0.202 175.118 174.900 0.026 0.000 0.998 342 G CA -0.236 44.900 45.100 0.060 0.000 0.651 342 G HN 1.117 nan 8.290 nan 0.000 0.489 343 G N -0.954 107.583 108.800 -0.440 0.000 2.321 343 G HA2 0.525 4.487 3.960 0.003 0.000 0.296 343 G HA3 0.525 4.487 3.960 0.003 0.000 0.296 343 G C -1.187 173.007 174.900 -1.177 0.000 1.287 343 G CA -0.343 44.353 45.100 -0.674 0.000 0.846 343 G HN 0.750 nan 8.290 nan 0.000 0.508 344 I N 0.725 120.969 120.570 -0.543 0.000 2.474 344 I HA 0.371 4.543 4.170 0.003 0.000 0.287 344 I C -0.016 175.939 176.117 -0.270 0.000 1.048 344 I CA -0.245 60.843 61.300 -0.353 0.000 1.383 344 I CB 1.132 39.089 38.000 -0.071 0.000 1.412 344 I HN 0.203 nan 8.210 nan 0.000 0.531 345 I N 5.415 125.865 120.570 -0.201 0.000 2.377 345 I HA 0.405 4.577 4.170 0.003 0.000 0.293 345 I C 0.365 176.433 176.117 -0.082 0.000 0.987 345 I CA -0.567 60.666 61.300 -0.112 0.000 1.185 345 I CB 1.669 39.631 38.000 -0.064 0.000 1.341 345 I HN 0.597 nan 8.210 nan 0.000 0.455 346 A N 6.965 129.742 122.820 -0.071 0.000 2.409 346 A HA 0.410 4.732 4.320 0.003 0.000 0.267 346 A C 0.638 178.195 177.584 -0.045 0.000 1.127 346 A CA -0.184 51.804 52.037 -0.080 0.000 0.795 346 A CB 0.114 19.043 19.000 -0.118 0.000 1.061 346 A HN 0.878 nan 8.150 nan 0.000 0.502 347 L N 1.614 122.811 121.223 -0.043 0.000 2.607 347 L HA 0.180 4.522 4.340 0.003 0.000 0.228 347 L C 0.690 177.546 176.870 -0.023 0.000 1.123 347 L CA 0.342 55.168 54.840 -0.023 0.000 0.890 347 L CB -0.417 41.631 42.059 -0.018 0.000 1.103 347 L HN 0.945 nan 8.230 nan 0.000 0.468 348 E N -2.090 118.086 120.200 -0.039 0.000 2.412 348 E HA 0.259 4.611 4.350 0.003 0.000 0.279 348 E C -1.469 175.096 176.600 -0.057 0.000 0.984 348 E CA -1.020 55.358 56.400 -0.036 0.000 0.788 348 E CB 1.143 30.824 29.700 -0.032 0.000 1.277 348 E HN -0.198 nan 8.360 nan 0.000 0.455 349 D N 1.464 121.837 120.400 -0.044 0.000 2.455 349 D HA 0.019 4.661 4.640 0.003 0.000 0.241 349 D C 0.874 177.123 176.300 -0.085 0.000 1.138 349 D CA -0.015 53.951 54.000 -0.058 0.000 0.877 349 D CB 0.986 41.775 40.800 -0.019 0.000 1.187 349 D HN 0.336 nan 8.370 nan 0.000 0.451 350 L N 1.530 122.654 121.223 -0.166 0.000 2.141 350 L HA -0.080 4.262 4.340 0.003 0.000 0.209 350 L C 1.031 177.911 176.870 0.017 0.000 1.094 350 L CA 1.587 56.312 54.840 -0.191 0.000 0.763 350 L CB -0.259 41.433 42.059 -0.612 0.000 0.908 350 L HN 0.398 nan 8.230 nan 0.000 0.437 351 D N -1.508 118.932 120.400 0.068 0.000 3.118 351 D HA 0.367 5.009 4.640 0.003 0.000 0.259 351 D C 0.736 177.069 176.300 0.055 0.000 1.292 351 D CA 0.567 54.625 54.000 0.097 0.000 0.784 351 D CB -0.156 40.743 40.800 0.165 0.000 1.413 351 D HN 0.178 nan 8.370 nan 0.000 0.583 352 G N 2.195 111.013 108.800 0.029 0.000 2.685 352 G HA2 -0.376 3.585 3.960 0.003 0.000 0.329 352 G HA3 -0.376 3.585 3.960 0.003 0.000 0.329 352 G C 0.762 175.687 174.900 0.041 0.000 1.271 352 G CA 0.694 45.810 45.100 0.025 0.000 1.003 352 G HN 0.471 nan 8.290 nan 0.000 0.549 353 E N 1.300 121.528 120.200 0.046 0.000 2.463 353 E HA 0.166 4.518 4.350 0.003 0.000 0.193 353 E C 1.733 178.391 176.600 0.097 0.000 1.041 353 E CA 0.256 56.697 56.400 0.070 0.000 0.879 353 E CB 0.051 29.782 29.700 0.052 0.000 0.997 353 E HN 0.570 nan 8.360 nan 0.000 0.478 354 N N -0.196 118.554 118.700 0.082 0.000 2.424 354 N HA -0.008 4.734 4.740 0.003 0.000 0.178 354 N C 0.025 175.625 175.510 0.149 0.000 1.060 354 N CA 0.301 53.396 53.050 0.075 0.000 0.901 354 N CB 0.332 38.805 38.487 -0.023 0.000 0.979 354 N HN 0.122 nan 8.380 nan 0.000 0.451 355 W N 0.726 121.932 121.300 -0.157 0.000 3.265 355 W HA 0.420 5.081 4.660 0.001 0.000 0.413 355 W C -0.952 175.210 176.519 -0.594 0.000 1.047 355 W CA -1.244 55.791 57.345 -0.516 0.000 1.210 355 W CB 0.075 29.351 29.460 -0.307 0.000 1.476 355 W HN -0.412 nan 8.180 nan 0.000 0.624 356 R N 2.331 122.300 120.500 -0.886 0.000 2.679 356 R HA 0.225 4.567 4.340 0.003 0.000 0.268 356 R C 0.137 176.307 176.300 -0.217 0.000 1.044 356 R CA -0.168 55.613 56.100 -0.531 0.000 1.105 356 R CB 0.275 30.190 30.300 -0.643 0.000 0.989 356 R HN 0.035 nan 8.270 nan 0.000 0.447 357 R N 1.916 122.403 120.500 -0.023 0.000 2.643 357 R HA 0.168 4.510 4.340 0.003 0.000 0.272 357 R C -0.114 176.175 176.300 -0.018 0.000 0.995 357 R CA -1.023 55.078 56.100 0.002 0.000 1.032 357 R CB 0.656 30.996 30.300 0.067 0.000 1.126 357 R HN 0.520 nan 8.270 nan 0.000 0.505 358 K N 0.201 120.592 120.400 -0.015 0.000 2.569 358 K HA -0.107 4.215 4.320 0.003 0.000 0.280 358 K C 0.662 177.279 176.600 0.027 0.000 0.984 358 K CA 1.710 57.994 56.287 -0.005 0.000 1.064 358 K CB -0.019 32.481 32.500 0.000 0.000 0.866 358 K HN 0.780 nan 8.250 nan 0.000 0.492 359 G N 2.049 110.875 108.800 0.045 0.000 2.176 359 G HA2 -0.294 3.668 3.960 0.003 0.000 0.253 359 G HA3 -0.294 3.668 3.960 0.003 0.000 0.253 359 G C -0.090 174.930 174.900 0.201 0.000 0.979 359 G CA 0.328 45.492 45.100 0.107 0.000 0.641 359 G HN 0.904 nan 8.290 nan 0.000 0.530 360 S N -0.256 115.526 115.700 0.136 0.000 2.580 360 S HA 0.740 5.212 4.470 0.003 0.000 0.274 360 S C -0.196 174.483 174.600 0.132 0.000 1.329 360 S CA -0.390 57.925 58.200 0.191 0.000 1.036 360 S CB 2.570 65.828 63.200 0.097 0.000 0.919 360 S HN 1.292 nan 8.310 nan 0.000 0.515 361 L N 1.639 122.963 121.223 0.169 0.000 2.346 361 L HA 0.822 5.164 4.340 0.003 0.000 0.276 361 L C -0.215 176.591 176.870 -0.107 0.000 1.006 361 L CA 0.257 55.062 54.840 -0.057 0.000 0.817 361 L CB 2.166 44.025 42.059 -0.333 0.000 1.272 361 L HN 1.015 nan 8.230 nan 0.000 0.421 362 T N 3.340 117.657 114.554 -0.395 0.000 2.889 362 T HA 0.687 5.039 4.350 0.003 0.000 0.315 362 T C -1.543 172.665 174.700 -0.819 0.000 1.291 362 T CA -0.152 61.487 62.100 -0.767 0.000 1.028 362 T CB 0.668 69.322 68.868 -0.358 0.000 1.235 362 T HN 0.481 nan 8.240 nan 0.000 0.491 363 F N 0.561 119.588 119.950 -1.539 0.000 3.461 363 F HA 0.795 5.323 4.527 0.002 0.000 0.328 363 F C -0.050 175.412 175.800 -0.563 0.000 1.160 363 F CA 0.497 58.064 58.000 -0.721 0.000 0.879 363 F CB 1.189 40.057 39.000 -0.221 0.000 1.559 363 F HN 0.937 nan 8.300 nan 0.000 0.510 364 G N -0.630 108.024 108.800 -0.243 0.000 2.606 364 G HA2 0.549 4.511 3.960 0.003 0.000 0.300 364 G HA3 0.549 4.511 3.960 0.003 0.000 0.300 364 G C -1.766 173.107 174.900 -0.045 0.000 1.360 364 G CA -0.174 44.886 45.100 -0.067 0.000 0.783 364 G HN 1.055 nan 8.290 nan 0.000 0.484 365 G N -1.475 107.302 108.800 -0.039 0.000 2.571 365 G HA2 0.589 4.551 3.960 0.003 0.000 0.304 365 G HA3 0.589 4.551 3.960 0.003 0.000 0.304 365 G C 1.043 175.909 174.900 -0.056 0.000 1.314 365 G CA 0.552 45.598 45.100 -0.090 0.000 0.975 365 G HN 1.489 nan 8.290 nan 0.000 0.485 366 G N 1.586 110.312 108.800 -0.124 0.000 2.679 366 G HA2 -0.219 3.743 3.960 0.003 0.000 0.222 366 G HA3 -0.219 3.743 3.960 0.003 0.000 0.222 366 G C -0.580 174.432 174.900 0.186 0.000 1.164 366 G CA 1.287 46.387 45.100 -0.001 0.000 0.769 366 G HN 0.557 nan 8.290 nan 0.000 0.610 367 P HA 0.137 nan 4.420 nan 0.000 0.269 367 P C -0.099 177.276 177.300 0.125 0.000 1.601 367 P CA -0.153 63.010 63.100 0.104 0.000 0.831 367 P CB -0.586 31.163 31.700 0.081 0.000 1.688 368 N N -0.917 117.896 118.700 0.188 0.000 2.754 368 N HA -0.163 4.578 4.740 0.003 0.000 0.248 368 N C -0.360 175.268 175.510 0.197 0.000 1.093 368 N CA 0.577 53.657 53.050 0.050 0.000 0.699 368 N CB -1.411 36.904 38.487 -0.286 0.000 1.016 368 N HN 0.354 nan 8.380 nan 0.000 0.552 369 I N 0.976 121.658 120.570 0.186 0.000 2.365 369 I HA 0.278 4.450 4.170 0.003 0.000 0.291 369 I C 0.553 176.801 176.117 0.219 0.000 1.004 369 I CA -0.472 60.846 61.300 0.029 0.000 1.311 369 I CB 1.528 39.311 38.000 -0.363 0.000 1.401 369 I HN -0.246 nan 8.210 nan 0.000 0.491 370 V N 6.464 126.533 119.914 0.258 0.000 2.638 370 V HA 0.467 4.588 4.120 0.003 0.000 0.306 370 V C -0.768 175.555 176.094 0.380 0.000 1.052 370 V CA -0.572 61.886 62.300 0.263 0.000 0.885 370 V CB 1.783 33.750 31.823 0.239 0.000 0.999 370 V HN 0.777 nan 8.190 nan 0.000 0.424 371 W N 4.637 126.116 121.300 0.298 0.000 2.864 371 W HA 0.897 5.563 4.660 0.010 0.000 0.343 371 W C -1.166 175.534 176.519 0.301 0.000 1.109 371 W CA -1.028 56.530 57.345 0.354 0.000 1.192 371 W CB 1.939 31.679 29.460 0.467 0.000 1.426 371 W HN 0.686 nan 8.180 nan 0.000 0.529 372 Q N 1.351 121.523 119.800 0.620 0.000 2.426 372 Q HA 0.713 5.055 4.340 0.003 0.000 0.278 372 Q C -2.111 174.211 176.000 0.536 0.000 1.007 372 Q CA -0.761 55.307 55.803 0.442 0.000 0.850 372 Q CB 2.643 31.506 28.738 0.209 0.000 1.427 372 Q HN 0.542 nan 8.270 nan 0.000 0.391 373 I N 1.711 122.592 120.570 0.518 0.000 2.436 373 I HA 0.440 4.611 4.170 0.003 0.000 0.289 373 I C -1.104 175.271 176.117 0.430 0.000 1.010 373 I CA -0.738 60.850 61.300 0.479 0.000 1.098 373 I CB 2.058 40.414 38.000 0.594 0.000 1.266 373 I HN 0.693 nan 8.210 nan 0.000 0.434 374 D N 8.484 129.063 120.400 0.299 0.000 2.432 374 D HA 0.322 4.964 4.640 0.003 0.000 0.265 374 D C -1.999 174.369 176.300 0.113 0.000 1.160 374 D CA -2.121 52.014 54.000 0.226 0.000 0.911 374 D CB 1.848 42.815 40.800 0.279 0.000 1.052 374 D HN 0.115 nan 8.370 nan 0.000 0.508 375 P HA -0.105 nan 4.420 nan 0.000 0.215 375 P C 1.188 178.467 177.300 -0.035 0.000 1.153 375 P CA 1.133 64.177 63.100 -0.093 0.000 0.853 375 P CB 0.534 32.059 31.700 -0.291 0.000 0.788 376 K N -0.569 119.831 120.400 0.000 0.000 2.057 376 K HA -0.056 4.265 4.320 0.003 0.000 0.207 376 K C 2.071 178.695 176.600 0.041 0.000 1.049 376 K CA 1.554 57.852 56.287 0.020 0.000 0.931 376 K CB -0.562 31.960 32.500 0.036 0.000 0.714 376 K HN 0.025 nan 8.250 nan 0.000 0.440 377 A N 0.010 122.874 122.820 0.074 0.000 2.119 377 A HA 0.139 4.461 4.320 0.003 0.000 0.216 377 A C 1.361 178.945 177.584 -0.001 0.000 1.152 377 A CA 0.924 52.997 52.037 0.060 0.000 0.708 377 A CB -0.335 18.740 19.000 0.125 0.000 0.805 377 A HN 0.420 nan 8.150 nan 0.000 0.460 378 G N -1.237 107.569 108.800 0.010 0.000 2.198 378 G HA2 -0.196 3.765 3.960 0.003 0.000 0.257 378 G HA3 -0.196 3.765 3.960 0.003 0.000 0.257 378 G C -0.138 174.765 174.900 0.005 0.000 1.042 378 G CA 0.563 45.666 45.100 0.004 0.000 0.791 378 G HN 0.522 nan 8.290 nan 0.000 0.502 379 L N -0.762 120.467 121.223 0.010 0.000 2.371 379 L HA 0.787 5.128 4.340 0.003 0.000 0.262 379 L C 0.654 177.597 176.870 0.121 0.000 1.006 379 L CA -0.999 53.845 54.840 0.007 0.000 0.818 379 L CB 2.415 44.367 42.059 -0.177 0.000 1.354 379 L HN 0.552 nan 8.230 nan 0.000 0.415 380 C N -0.549 118.848 119.300 0.163 0.000 2.712 380 C HA 0.981 5.443 4.460 0.003 0.000 0.308 380 C C 0.009 175.167 174.990 0.279 0.000 1.201 380 C CA -0.538 58.634 59.018 0.256 0.000 1.554 380 C CB 1.117 29.023 27.740 0.277 0.000 2.117 380 C HN 0.916 nan 8.230 nan 0.000 0.480 381 T N 0.473 115.250 114.554 0.373 0.000 2.903 381 T HA 0.774 5.126 4.350 0.003 0.000 0.299 381 T C -1.326 173.708 174.700 0.556 0.000 1.093 381 T CA -0.549 61.824 62.100 0.455 0.000 1.002 381 T CB 1.671 70.772 68.868 0.389 0.000 1.127 381 T HN 1.377 nan 8.240 nan 0.000 0.488 382 L N 1.362 122.951 121.223 0.610 0.000 2.436 382 L HA 0.859 5.201 4.340 0.003 0.000 0.268 382 L C -1.081 176.081 176.870 0.487 0.000 0.974 382 L CA -0.748 54.437 54.840 0.574 0.000 0.826 382 L CB 1.774 44.149 42.059 0.526 0.000 1.291 382 L HN 1.185 nan 8.230 nan 0.000 0.406 383 A N 4.463 127.558 122.820 0.459 0.000 2.311 383 A HA 0.722 5.043 4.320 0.003 0.000 0.306 383 A C -1.580 176.185 177.584 0.303 0.000 1.189 383 A CA -0.239 51.974 52.037 0.293 0.000 0.791 383 A CB 0.382 19.662 19.000 0.466 0.000 1.172 383 A HN 0.544 nan 8.150 nan 0.000 0.481 384 F N 2.539 122.457 119.950 -0.055 0.000 2.427 384 F HA 0.709 5.240 4.527 0.007 0.000 0.348 384 F C -0.760 174.929 175.800 -0.185 0.000 1.125 384 F CA -0.322 57.672 58.000 -0.009 0.000 0.989 384 F CB 1.123 40.106 39.000 -0.028 0.000 1.165 384 F HN 0.548 nan 8.300 nan 0.000 0.442 385 F N 2.045 122.063 119.950 0.114 0.000 2.639 385 F HA 0.507 5.037 4.527 0.005 0.000 0.339 385 F C 0.039 175.904 175.800 0.108 0.000 1.071 385 F CA -0.816 57.263 58.000 0.132 0.000 0.994 385 F CB 1.364 40.408 39.000 0.073 0.000 1.341 385 F HN 0.115 nan 8.300 nan 0.000 0.498 386 Q N 2.250 122.256 119.800 0.344 0.000 2.928 386 Q HA 0.341 4.683 4.340 0.003 0.000 0.353 386 Q C -1.659 174.480 176.000 0.231 0.000 0.870 386 Q CA -0.238 55.727 55.803 0.270 0.000 0.963 386 Q CB 1.630 30.545 28.738 0.295 0.000 1.419 386 Q HN 0.458 nan 8.270 nan 0.000 0.396 387 L N 0.076 121.410 121.223 0.184 0.000 2.438 387 L HA 0.493 4.834 4.340 0.003 0.000 0.270 387 L C -0.784 176.107 176.870 0.034 0.000 0.972 387 L CA -0.047 54.852 54.840 0.097 0.000 0.831 387 L CB 1.799 43.889 42.059 0.051 0.000 1.273 387 L HN 0.070 nan 8.230 nan 0.000 0.405 388 E N 5.345 125.564 120.200 0.033 0.000 2.249 388 E HA 0.556 4.907 4.350 0.003 0.000 0.263 388 E C -2.562 173.923 176.600 -0.191 0.000 0.950 388 E CA -2.038 54.368 56.400 0.010 0.000 0.827 388 E CB 1.692 31.470 29.700 0.131 0.000 1.220 388 E HN 0.415 nan 8.360 nan 0.000 0.411 389 P HA -0.079 nan 4.420 nan 0.000 0.274 389 P C -0.130 177.151 177.300 -0.032 0.000 1.237 389 P CA -0.360 62.718 63.100 -0.036 0.000 0.793 389 P CB 0.573 32.257 31.700 -0.026 0.000 0.977 390 W N 3.299 124.517 121.300 -0.137 0.000 2.456 390 W HA -0.166 4.495 4.660 0.001 0.000 0.343 390 W C 0.522 176.938 176.519 -0.171 0.000 1.211 390 W CA 1.048 58.296 57.345 -0.160 0.000 1.353 390 W CB -0.508 28.851 29.460 -0.169 0.000 1.189 390 W HN 0.668 nan 8.180 nan 0.000 0.587 391 N N 2.687 120.581 118.700 -1.342 0.000 2.780 391 N HA -0.290 4.451 4.740 0.003 0.000 0.248 391 N C -0.959 174.223 175.510 -0.548 0.000 1.102 391 N CA 1.504 53.934 53.050 -1.034 0.000 0.697 391 N CB -1.657 36.385 38.487 -0.741 0.000 1.028 391 N HN 0.530 nan 8.380 nan 0.000 0.554 392 D N -0.570 119.528 120.400 -0.503 0.000 2.383 392 D HA 0.187 4.829 4.640 0.003 0.000 0.252 392 D C -1.166 174.918 176.300 -0.361 0.000 1.166 392 D CA -1.561 52.217 54.000 -0.370 0.000 0.879 392 D CB 0.922 41.505 40.800 -0.362 0.000 1.164 392 D HN 0.122 nan 8.370 nan 0.000 0.462 393 P HA -0.162 nan 4.420 nan 0.000 0.215 393 P C 1.386 178.541 177.300 -0.242 0.000 1.153 393 P CA 0.476 63.436 63.100 -0.233 0.000 0.853 393 P CB 0.211 31.808 31.700 -0.172 0.000 0.788 394 V N -0.551 119.215 119.914 -0.246 0.000 2.295 394 V HA -0.276 3.846 4.120 0.003 0.000 0.246 394 V C 2.535 178.430 176.094 -0.331 0.000 1.049 394 V CA 2.044 64.195 62.300 -0.248 0.000 1.024 394 V CB -1.442 30.255 31.823 -0.210 0.000 0.648 394 V HN 0.197 nan 8.190 nan 0.000 0.447 395 C N -0.469 118.545 119.300 -0.477 0.000 2.429 395 C HA -0.125 4.337 4.460 0.003 0.000 0.277 395 C C 2.896 177.612 174.990 -0.457 0.000 1.262 395 C CA 1.240 59.799 59.018 -0.766 0.000 1.733 395 C CB -1.158 25.833 27.740 -1.249 0.000 2.010 395 C HN 0.565 nan 8.230 nan 0.000 0.483 396 R N 1.125 121.396 120.500 -0.382 0.000 2.073 396 R HA -0.140 4.202 4.340 0.003 0.000 0.234 396 R C 1.669 177.867 176.300 -0.170 0.000 1.134 396 R CA 1.984 57.926 56.100 -0.262 0.000 0.952 396 R CB -0.389 29.742 30.300 -0.282 0.000 0.850 396 R HN 0.448 nan 8.270 nan 0.000 0.433 397 D N 0.632 120.919 120.400 -0.188 0.000 2.117 397 D HA -0.150 4.491 4.640 0.003 0.000 0.197 397 D C 2.032 178.241 176.300 -0.153 0.000 0.987 397 D CA 1.102 55.006 54.000 -0.161 0.000 0.829 397 D CB -0.161 40.544 40.800 -0.159 0.000 0.961 397 D HN 0.270 nan 8.370 nan 0.000 0.460 398 L N 0.595 121.702 121.223 -0.193 0.000 2.046 398 L HA -0.161 4.180 4.340 0.003 0.000 0.208 398 L C 2.516 179.469 176.870 0.137 0.000 1.077 398 L CA 1.163 55.854 54.840 -0.248 0.000 0.747 398 L CB -0.605 41.096 42.059 -0.597 0.000 0.896 398 L HN 0.026 nan 8.230 nan 0.000 0.432 399 T N -0.773 113.916 114.554 0.225 0.000 2.708 399 T HA -0.189 4.162 4.350 0.003 0.000 0.266 399 T C 2.021 176.855 174.700 0.223 0.000 1.037 399 T CA 1.260 63.605 62.100 0.409 0.000 1.146 399 T CB -0.170 68.891 68.868 0.321 0.000 0.865 399 T HN 0.271 nan 8.240 nan 0.000 0.435 400 R N 0.602 121.076 120.500 -0.043 0.000 2.083 400 R HA -0.086 4.256 4.340 0.003 0.000 0.237 400 R C 2.818 178.751 176.300 -0.612 0.000 1.137 400 R CA 1.801 57.632 56.100 -0.447 0.000 0.951 400 R CB -0.853 29.149 30.300 -0.495 0.000 0.851 400 R HN 0.314 nan 8.270 nan 0.000 0.434 401 T N 1.300 115.718 114.554 -0.228 0.000 2.665 401 T HA -0.210 4.141 4.350 0.003 0.000 0.268 401 T C 1.391 176.160 174.700 0.116 0.000 1.035 401 T CA 1.654 63.722 62.100 -0.054 0.000 1.151 401 T CB -0.401 68.483 68.868 0.027 0.000 0.862 401 T HN 0.228 nan 8.240 nan 0.000 0.438 402 F N 2.300 122.343 119.950 0.154 0.000 2.046 402 F HA -0.119 4.408 4.527 0.000 0.000 0.297 402 F C 2.227 178.114 175.800 0.145 0.000 1.123 402 F CA 1.566 59.699 58.000 0.222 0.000 1.199 402 F CB -0.672 38.528 39.000 0.333 0.000 0.972 402 F HN 0.189 nan 8.300 nan 0.000 0.474 403 E N -0.755 119.230 120.200 -0.358 0.000 2.077 403 E HA -0.241 4.111 4.350 0.003 0.000 0.193 403 E C 2.119 178.658 176.600 -0.102 0.000 0.989 403 E CA 1.640 57.844 56.400 -0.326 0.000 0.800 403 E CB -0.556 29.178 29.700 0.056 0.000 0.746 403 E HN 0.676 nan 8.360 nan 0.000 0.452 404 H N 0.218 119.072 119.070 -0.360 0.000 2.319 404 H HA -0.142 4.416 4.556 0.003 0.000 0.297 404 H C 2.241 177.496 175.328 -0.122 0.000 1.097 404 H CA 0.776 56.605 56.048 -0.365 0.000 1.285 404 H CB -0.017 29.491 29.762 -0.423 0.000 1.368 404 H HN 0.195 nan 8.280 nan 0.000 0.495 405 A N 1.284 124.134 122.820 0.050 0.000 1.877 405 A HA -0.148 4.174 4.320 0.003 0.000 0.216 405 A C 2.329 179.908 177.584 -0.007 0.000 1.186 405 A CA 1.297 53.350 52.037 0.027 0.000 0.620 405 A CB -0.369 18.674 19.000 0.072 0.000 0.822 405 A HN 0.241 nan 8.150 nan 0.000 0.443 406 I N -1.535 119.027 120.570 -0.013 0.000 2.179 406 I HA -0.240 3.932 4.170 0.003 0.000 0.242 406 I C 2.425 178.568 176.117 0.044 0.000 1.088 406 I CA 1.505 62.807 61.300 0.003 0.000 1.357 406 I CB -1.591 36.333 38.000 -0.126 0.000 1.051 406 I HN 0.428 nan 8.210 nan 0.000 0.409 407 Y N 1.197 121.494 120.300 -0.004 0.000 2.165 407 Y HA -0.246 4.307 4.550 0.005 0.000 0.286 407 Y C 2.709 178.600 175.900 -0.015 0.000 1.155 407 Y CA 1.804 59.932 58.100 0.046 0.000 1.164 407 Y CB -0.532 38.006 38.460 0.130 0.000 0.978 407 Y HN 0.162 nan 8.280 nan 0.000 0.513 408 A N -0.309 122.566 122.820 0.091 0.000 1.908 408 A HA -0.253 4.069 4.320 0.003 0.000 0.218 408 A C 2.036 179.544 177.584 -0.126 0.000 1.181 408 A CA 2.014 54.042 52.037 -0.015 0.000 0.627 408 A CB -0.525 18.450 19.000 -0.043 0.000 0.818 408 A HN 0.551 nan 8.150 nan 0.000 0.445 409 Q N -2.905 116.728 119.800 -0.278 0.000 2.339 409 Q HA 0.057 4.399 4.340 0.003 0.000 0.205 409 Q C 0.660 176.250 176.000 -0.684 0.000 0.925 409 Q CA 0.937 56.376 55.803 -0.607 0.000 0.898 409 Q CB 0.201 28.315 28.738 -1.040 0.000 1.013 409 Q HN 0.905 nan 8.270 nan 0.000 0.504 410 Y N 0.134 120.394 120.300 -0.067 0.000 2.563 410 Y HA 0.120 4.675 4.550 0.008 0.000 0.250 410 Y C 0.341 176.175 175.900 -0.111 0.000 1.126 410 Y CA -0.799 57.249 58.100 -0.086 0.000 1.231 410 Y CB 0.761 39.154 38.460 -0.112 0.000 1.288 410 Y HN 0.035 nan 8.280 nan 0.000 0.537 411 Q N 1.679 121.468 119.800 -0.018 0.000 2.364 411 Q HA 0.126 4.468 4.340 0.003 0.000 0.267 411 Q C -0.537 175.464 176.000 0.001 0.000 0.999 411 Q CA -0.175 55.586 55.803 -0.069 0.000 0.886 411 Q CB 1.193 29.919 28.738 -0.020 0.000 1.243 411 Q HN 0.301 nan 8.270 nan 0.000 0.415 412 Q N 1.561 121.362 119.800 0.001 0.000 2.322 412 Q HA 0.528 4.869 4.340 0.003 0.000 0.265 412 Q C -0.438 175.577 176.000 0.024 0.000 0.985 412 Q CA 0.390 56.204 55.803 0.018 0.000 0.849 412 Q CB 1.468 30.217 28.738 0.018 0.000 1.274 412 Q HN 1.030 nan 8.270 nan 0.000 0.449 413 G N 0.000 108.816 108.800 0.027 0.000 5.446 413 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 413 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 413 G CA 0.000 45.116 45.100 0.027 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925