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 3fks_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNL DXXXXXXXXP KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N 2.320 116.880 114.554 0.010 0.000 2.932 2 T HA 0.369 4.721 4.350 0.003 0.000 0.312 2 T C 1.647 176.351 174.700 0.005 0.000 1.071 2 T CA 0.531 62.637 62.100 0.010 0.000 1.128 2 T CB 0.507 69.389 68.868 0.022 0.000 0.984 2 T HN 0.339 nan 8.240 nan 0.000 0.549 3 L N 1.113 122.334 121.223 -0.003 0.000 2.079 3 L HA -0.122 4.220 4.340 0.003 0.000 0.210 3 L C 2.445 179.329 176.870 0.024 0.000 1.081 3 L CA 1.285 56.118 54.840 -0.013 0.000 0.752 3 L CB -0.578 41.475 42.059 -0.010 0.000 0.896 3 L HN 0.507 nan 8.230 nan 0.000 0.433 4 K N -0.245 120.181 120.400 0.043 0.000 2.329 4 K HA 0.003 4.325 4.320 0.003 0.000 0.198 4 K C 1.895 178.544 176.600 0.082 0.000 1.085 4 K CA 0.369 56.699 56.287 0.071 0.000 0.961 4 K CB 0.143 32.673 32.500 0.050 0.000 0.971 4 K HN 0.237 nan 8.250 nan 0.000 0.502 5 E N 1.623 121.862 120.200 0.065 0.000 2.171 5 E HA -0.152 4.200 4.350 0.003 0.000 0.197 5 E C 1.556 178.217 176.600 0.102 0.000 0.997 5 E CA 1.418 57.859 56.400 0.068 0.000 0.810 5 E CB 0.184 29.916 29.700 0.055 0.000 0.738 5 E HN 0.087 nan 8.360 nan 0.000 0.467 6 V N -1.818 118.175 119.914 0.131 0.000 3.306 6 V HA 0.010 4.132 4.120 0.003 0.000 0.264 6 V C 1.953 178.197 176.094 0.251 0.000 1.149 6 V CA 1.530 63.950 62.300 0.199 0.000 1.143 6 V CB -0.059 31.872 31.823 0.180 0.000 0.767 6 V HN 0.190 nan 8.190 nan 0.000 0.476 7 E N 1.349 121.686 120.200 0.228 0.000 2.127 7 E HA -0.066 4.286 4.350 0.003 0.000 0.191 7 E C 2.153 178.791 176.600 0.064 0.000 0.964 7 E CA 1.141 57.650 56.400 0.180 0.000 0.832 7 E CB -0.044 29.801 29.700 0.242 0.000 0.790 7 E HN 0.781 nan 8.360 nan 0.000 0.465 8 M N -0.894 118.743 119.600 0.062 0.000 2.492 8 M HA 0.104 4.586 4.480 0.003 0.000 0.262 8 M C 1.781 178.088 176.300 0.011 0.000 1.090 8 M CA 0.895 56.211 55.300 0.026 0.000 1.110 8 M CB 0.070 32.686 32.600 0.025 0.000 1.407 8 M HN -0.139 nan 8.290 nan 0.000 0.470 9 R N 0.864 121.381 120.500 0.029 0.000 2.153 9 R HA 0.127 4.469 4.340 0.003 0.000 0.218 9 R C 2.241 178.512 176.300 -0.050 0.000 1.072 9 R CA 0.914 57.009 56.100 -0.008 0.000 0.990 9 R CB -0.210 30.108 30.300 0.030 0.000 0.889 9 R HN 0.457 nan 8.270 nan 0.000 0.452 10 L N 0.955 122.179 121.223 0.001 0.000 2.313 10 L HA -0.083 4.259 4.340 0.003 0.000 0.214 10 L C 1.645 178.483 176.870 -0.053 0.000 1.119 10 L CA 1.351 56.178 54.840 -0.022 0.000 0.809 10 L CB 0.076 42.137 42.059 0.004 0.000 0.933 10 L HN 0.004 nan 8.230 nan 0.000 0.449 11 K N -0.487 119.886 120.400 -0.044 0.000 2.076 11 K HA -0.052 4.270 4.320 0.003 0.000 0.204 11 K C 1.959 178.531 176.600 -0.047 0.000 1.051 11 K CA 1.333 57.593 56.287 -0.046 0.000 0.949 11 K CB -0.091 32.389 32.500 -0.034 0.000 0.726 11 K HN 0.402 nan 8.250 nan 0.000 0.443 12 S N 0.088 115.759 115.700 -0.049 0.000 2.660 12 S HA 0.004 4.476 4.470 0.003 0.000 0.228 12 S C 1.346 175.904 174.600 -0.070 0.000 0.966 12 S CA 0.594 58.763 58.200 -0.052 0.000 0.940 12 S CB -0.061 63.110 63.200 -0.048 0.000 0.773 12 S HN 0.101 nan 8.310 nan 0.000 0.535 13 I N -0.392 120.130 120.570 -0.081 0.000 4.607 13 I HA 0.383 4.555 4.170 0.003 0.000 0.324 13 I C 1.855 177.933 176.117 -0.066 0.000 1.279 13 I CA 0.200 61.444 61.300 -0.092 0.000 1.286 13 I CB 0.251 38.161 38.000 -0.150 0.000 1.265 13 I HN 0.076 nan 8.210 nan 0.000 0.446 14 K N 1.076 121.441 120.400 -0.058 0.000 2.097 14 K HA 0.046 4.368 4.320 0.003 0.000 0.205 14 K C 1.530 178.107 176.600 -0.039 0.000 1.050 14 K CA 1.649 57.909 56.287 -0.046 0.000 0.938 14 K CB -0.168 32.302 32.500 -0.050 0.000 0.718 14 K HN 0.305 nan 8.250 nan 0.000 0.442 15 N N -0.338 118.339 118.700 -0.039 0.000 2.424 15 N HA -0.029 4.713 4.740 0.003 0.000 0.178 15 N C 0.968 176.459 175.510 -0.031 0.000 1.060 15 N CA 0.497 53.527 53.050 -0.032 0.000 0.901 15 N CB 0.177 38.645 38.487 -0.030 0.000 0.979 15 N HN 0.087 nan 8.380 nan 0.000 0.451 16 I N 1.607 122.154 120.570 -0.037 0.000 2.617 16 I HA -0.122 4.050 4.170 0.003 0.000 0.256 16 I C 2.492 178.591 176.117 -0.031 0.000 1.167 16 I CA 0.864 62.143 61.300 -0.036 0.000 1.469 16 I CB -0.257 37.716 38.000 -0.044 0.000 1.098 16 I HN 0.087 nan 8.210 nan 0.000 0.436 17 E N 1.170 121.351 120.200 -0.031 0.000 2.107 17 E HA -0.253 4.099 4.350 0.003 0.000 0.191 17 E C 2.095 178.684 176.600 -0.019 0.000 0.982 17 E CA 1.195 57.581 56.400 -0.024 0.000 0.809 17 E CB 0.054 29.739 29.700 -0.023 0.000 0.756 17 E HN 0.462 nan 8.360 nan 0.000 0.459 18 K N -0.040 120.348 120.400 -0.020 0.000 2.186 18 K HA -0.055 4.267 4.320 0.003 0.000 0.202 18 K C 2.236 178.826 176.600 -0.016 0.000 1.052 18 K CA 0.450 56.727 56.287 -0.017 0.000 0.965 18 K CB -0.044 32.445 32.500 -0.018 0.000 0.746 18 K HN 0.052 nan 8.250 nan 0.000 0.457 19 I N 1.640 122.199 120.570 -0.019 0.000 2.353 19 I HA -0.207 3.965 4.170 0.003 0.000 0.248 19 I C 2.082 178.189 176.117 -0.017 0.000 1.119 19 I CA 1.647 62.936 61.300 -0.018 0.000 1.417 19 I CB -0.267 37.721 38.000 -0.021 0.000 1.078 19 I HN 0.318 nan 8.210 nan 0.000 0.421 20 T N -2.534 112.010 114.554 -0.016 0.000 2.951 20 T HA -0.160 4.191 4.350 0.003 0.000 0.268 20 T C 1.998 176.691 174.700 -0.010 0.000 1.073 20 T CA 1.122 63.214 62.100 -0.014 0.000 1.134 20 T CB -0.365 68.495 68.868 -0.013 0.000 0.884 20 T HN 0.305 nan 8.240 nan 0.000 0.479 21 K N 0.265 120.659 120.400 -0.010 0.000 2.243 21 K HA 0.038 4.360 4.320 0.003 0.000 0.201 21 K C 2.352 178.947 176.600 -0.008 0.000 1.051 21 K CA 0.925 57.207 56.287 -0.008 0.000 0.970 21 K CB -0.164 32.331 32.500 -0.007 0.000 0.755 21 K HN 0.305 nan 8.250 nan 0.000 0.465 22 T N 0.275 114.823 114.554 -0.010 0.000 3.014 22 T HA 0.070 4.422 4.350 0.003 0.000 0.263 22 T C 1.571 176.265 174.700 -0.010 0.000 1.078 22 T CA 0.622 62.716 62.100 -0.010 0.000 1.135 22 T CB 0.064 68.925 68.868 -0.012 0.000 0.895 22 T HN 0.170 nan 8.240 nan 0.000 0.480 23 M N 0.179 119.773 119.600 -0.011 0.000 2.476 23 M HA 0.162 4.644 4.480 0.003 0.000 0.262 23 M C 2.215 178.510 176.300 -0.008 0.000 1.111 23 M CA 0.706 56.000 55.300 -0.011 0.000 1.127 23 M CB -0.043 32.549 32.600 -0.013 0.000 1.376 23 M HN 0.100 nan 8.290 nan 0.000 0.465 24 K N 1.663 122.060 120.400 -0.006 0.000 2.097 24 K HA -0.097 4.225 4.320 0.003 0.000 0.205 24 K C 1.587 178.186 176.600 -0.002 0.000 1.050 24 K CA 1.201 57.486 56.287 -0.003 0.000 0.938 24 K CB 0.012 32.511 32.500 -0.001 0.000 0.718 24 K HN 0.294 nan 8.250 nan 0.000 0.442 25 I N 0.772 121.341 120.570 -0.003 0.000 2.252 25 I HA -0.224 3.948 4.170 0.003 0.000 0.245 25 I C 2.188 178.304 176.117 -0.003 0.000 1.102 25 I CA 0.676 61.975 61.300 -0.002 0.000 1.385 25 I CB -0.170 37.828 38.000 -0.003 0.000 1.064 25 I HN -0.045 nan 8.210 nan 0.000 0.414 26 V N 1.289 121.200 119.914 -0.005 0.000 2.392 26 V HA -0.296 3.826 4.120 0.003 0.000 0.249 26 V C 2.660 178.751 176.094 -0.005 0.000 1.059 26 V CA 2.109 64.405 62.300 -0.007 0.000 1.051 26 V CB -0.950 30.866 31.823 -0.011 0.000 0.658 26 V HN 0.510 nan 8.190 nan 0.000 0.455 27 A N -1.438 121.380 122.820 -0.004 0.000 2.016 27 A HA -0.113 4.209 4.320 0.003 0.000 0.217 27 A C 2.462 180.048 177.584 0.004 0.000 1.162 27 A CA 1.684 53.720 52.037 -0.001 0.000 0.662 27 A CB -0.390 18.609 19.000 -0.002 0.000 0.812 27 A HN 0.442 nan 8.150 nan 0.000 0.450 28 S N -1.558 114.144 115.700 0.004 0.000 2.425 28 S HA -0.068 4.404 4.470 0.003 0.000 0.225 28 S C 1.984 176.588 174.600 0.006 0.000 1.024 28 S CA 1.651 59.854 58.200 0.006 0.000 0.951 28 S CB -0.244 62.960 63.200 0.006 0.000 0.796 28 S HN 0.554 nan 8.310 nan 0.000 0.498 29 T N 0.360 114.916 114.554 0.004 0.000 3.088 29 T HA 0.193 4.545 4.350 0.003 0.000 0.259 29 T C 1.560 176.263 174.700 0.004 0.000 1.122 29 T CA 0.362 62.464 62.100 0.004 0.000 1.095 29 T CB -0.124 68.745 68.868 0.001 0.000 0.930 29 T HN 0.287 nan 8.240 nan 0.000 0.508 30 R N 0.044 120.547 120.500 0.004 0.000 2.334 30 R HA 0.256 4.598 4.340 0.003 0.000 0.216 30 R C 1.674 177.981 176.300 0.012 0.000 0.905 30 R CA -0.021 56.082 56.100 0.006 0.000 1.064 30 R CB -0.065 30.236 30.300 0.002 0.000 1.046 30 R HN 0.277 nan 8.270 nan 0.000 0.508 31 L N 0.512 121.743 121.223 0.013 0.000 2.291 31 L HA -0.040 4.302 4.340 0.003 0.000 0.214 31 L C 1.887 178.768 176.870 0.018 0.000 1.120 31 L CA 1.479 56.330 54.840 0.017 0.000 0.799 31 L CB -0.035 42.034 42.059 0.017 0.000 0.925 31 L HN 0.149 nan 8.230 nan 0.000 0.446 32 S N -1.077 114.631 115.700 0.014 0.000 2.368 32 S HA -0.207 4.265 4.470 0.003 0.000 0.224 32 S C 1.985 176.594 174.600 0.015 0.000 1.029 32 S CA 1.115 59.323 58.200 0.013 0.000 0.988 32 S CB -0.529 62.677 63.200 0.010 0.000 0.838 32 S HN 0.493 nan 8.310 nan 0.000 0.462 33 K N 1.533 121.942 120.400 0.016 0.000 2.217 33 K HA 0.186 4.508 4.320 0.003 0.000 0.202 33 K C 2.482 179.097 176.600 0.024 0.000 1.051 33 K CA 0.911 57.209 56.287 0.018 0.000 0.952 33 K CB -0.411 32.099 32.500 0.018 0.000 0.736 33 K HN 0.490 nan 8.250 nan 0.000 0.453 34 A N 1.646 124.483 122.820 0.027 0.000 1.898 34 A HA -0.130 4.192 4.320 0.003 0.000 0.216 34 A C 1.710 179.312 177.584 0.030 0.000 1.181 34 A CA 1.239 53.297 52.037 0.034 0.000 0.620 34 A CB -0.109 18.913 19.000 0.037 0.000 0.819 34 A HN 0.120 nan 8.150 nan 0.000 0.442 35 E N -0.528 119.687 120.200 0.025 0.000 2.511 35 E HA -0.047 4.305 4.350 0.003 0.000 0.196 35 E C 1.543 178.155 176.600 0.020 0.000 1.066 35 E CA 0.665 57.079 56.400 0.023 0.000 0.871 35 E CB 0.146 29.859 29.700 0.022 0.000 0.863 35 E HN 0.756 nan 8.360 nan 0.000 0.520 36 K N 0.509 120.920 120.400 0.019 0.000 2.216 36 K HA 0.152 4.474 4.320 0.003 0.000 0.207 36 K C 2.015 178.624 176.600 0.015 0.000 1.041 36 K CA 0.738 57.035 56.287 0.016 0.000 0.966 36 K CB 0.045 32.554 32.500 0.014 0.000 0.955 36 K HN -0.016 nan 8.250 nan 0.000 0.468 37 A N 2.047 124.878 122.820 0.018 0.000 2.076 37 A HA -0.183 4.139 4.320 0.003 0.000 0.220 37 A C 1.964 179.553 177.584 0.008 0.000 1.160 37 A CA 1.582 53.629 52.037 0.016 0.000 0.653 37 A CB -0.453 18.561 19.000 0.024 0.000 0.801 37 A HN 0.393 nan 8.150 nan 0.000 0.455 38 K N -0.296 120.111 120.400 0.012 0.000 2.031 38 K HA -0.073 4.249 4.320 0.003 0.000 0.205 38 K C 1.611 178.215 176.600 0.007 0.000 1.049 38 K CA 1.365 57.657 56.287 0.008 0.000 0.939 38 K CB -0.182 32.330 32.500 0.020 0.000 0.717 38 K HN 0.363 nan 8.250 nan 0.000 0.438 39 I N 1.317 121.894 120.570 0.011 0.000 2.353 39 I HA -0.130 4.042 4.170 0.003 0.000 0.248 39 I C 2.207 178.329 176.117 0.009 0.000 1.119 39 I CA 0.977 62.284 61.300 0.012 0.000 1.417 39 I CB -1.079 36.930 38.000 0.014 0.000 1.078 39 I HN 0.121 nan 8.210 nan 0.000 0.421 40 S N 1.268 116.973 115.700 0.008 0.000 2.356 40 S HA -0.117 4.355 4.470 0.003 0.000 0.223 40 S C 2.285 176.887 174.600 0.003 0.000 1.032 40 S CA 1.423 59.627 58.200 0.007 0.000 1.005 40 S CB -0.273 62.932 63.200 0.008 0.000 0.867 40 S HN 0.530 nan 8.310 nan 0.000 0.449 41 A N 1.798 124.615 122.820 -0.005 0.000 1.865 41 A HA -0.157 4.165 4.320 0.003 0.000 0.217 41 A C 2.044 179.617 177.584 -0.020 0.000 1.191 41 A CA 1.633 53.658 52.037 -0.020 0.000 0.623 41 A CB -0.547 18.425 19.000 -0.046 0.000 0.826 41 A HN 0.433 nan 8.150 nan 0.000 0.444 42 K N -0.320 120.071 120.400 -0.014 0.000 2.063 42 K HA -0.169 4.153 4.320 0.003 0.000 0.208 42 K C 2.120 178.726 176.600 0.011 0.000 1.048 42 K CA 1.774 58.059 56.287 -0.003 0.000 0.928 42 K CB -0.179 32.326 32.500 0.007 0.000 0.713 42 K HN 0.432 nan 8.250 nan 0.000 0.442 43 K N 0.375 120.783 120.400 0.013 0.000 2.097 43 K HA -0.072 4.250 4.320 0.003 0.000 0.205 43 K C 2.094 178.709 176.600 0.026 0.000 1.050 43 K CA 1.079 57.378 56.287 0.021 0.000 0.938 43 K CB -0.033 32.478 32.500 0.018 0.000 0.718 43 K HN 0.172 nan 8.250 nan 0.000 0.442 44 M N 0.860 120.473 119.600 0.022 0.000 2.319 44 M HA -0.155 4.327 4.480 0.003 0.000 0.265 44 M C 1.192 177.516 176.300 0.040 0.000 1.068 44 M CA 1.512 56.831 55.300 0.031 0.000 1.118 44 M CB 0.079 32.694 32.600 0.025 0.000 1.395 44 M HN -0.016 nan 8.290 nan 0.000 0.435 45 D N 0.538 120.951 120.400 0.023 0.000 2.117 45 D HA -0.164 4.478 4.640 0.003 0.000 0.198 45 D C 1.652 177.987 176.300 0.059 0.000 0.982 45 D CA 1.442 55.456 54.000 0.024 0.000 0.828 45 D CB 0.084 40.879 40.800 -0.008 0.000 0.967 45 D HN 0.495 nan 8.370 nan 0.000 0.464 46 E N -0.035 120.199 120.200 0.056 0.000 2.077 46 E HA -0.121 4.231 4.350 0.003 0.000 0.193 46 E C 2.101 178.755 176.600 0.090 0.000 0.989 46 E CA 0.977 57.419 56.400 0.071 0.000 0.800 46 E CB -0.138 29.595 29.700 0.055 0.000 0.746 46 E HN 0.275 nan 8.360 nan 0.000 0.452 47 A N 1.205 124.072 122.820 0.079 0.000 1.972 47 A HA -0.218 4.104 4.320 0.003 0.000 0.219 47 A C 2.035 179.689 177.584 0.116 0.000 1.169 47 A CA 1.635 53.722 52.037 0.083 0.000 0.635 47 A CB -0.247 18.790 19.000 0.062 0.000 0.810 47 A HN 0.117 nan 8.150 nan 0.000 0.446 48 E N 0.107 120.390 120.200 0.139 0.000 2.190 48 E HA -0.121 4.231 4.350 0.003 0.000 0.191 48 E C 2.139 178.935 176.600 0.327 0.000 0.978 48 E CA 1.280 57.803 56.400 0.206 0.000 0.839 48 E CB -0.224 29.584 29.700 0.180 0.000 0.787 48 E HN 0.834 nan 8.360 nan 0.000 0.473 49 Q N -0.455 119.509 119.800 0.273 0.000 2.408 49 Q HA 0.026 4.368 4.340 0.003 0.000 0.205 49 Q C 1.766 177.945 176.000 0.299 0.000 0.919 49 Q CA 0.220 56.228 55.803 0.341 0.000 0.932 49 Q CB -0.075 28.784 28.738 0.200 0.000 1.058 49 Q HN 0.237 nan 8.270 nan 0.000 0.517 50 L N 0.685 122.041 121.223 0.222 0.000 2.141 50 L HA -0.035 4.307 4.340 0.003 0.000 0.209 50 L C 2.000 178.983 176.870 0.188 0.000 1.094 50 L CA 1.492 56.439 54.840 0.177 0.000 0.763 50 L CB -0.606 41.537 42.059 0.140 0.000 0.908 50 L HN 0.379 nan 8.230 nan 0.000 0.437 51 F N -1.163 118.797 119.950 0.017 0.000 2.146 51 F HA -0.256 4.273 4.527 0.003 0.000 0.298 51 F C 1.987 177.766 175.800 -0.036 0.000 1.096 51 F CA 1.485 59.391 58.000 -0.157 0.000 1.275 51 F CB -0.568 38.191 39.000 -0.402 0.000 1.008 51 F HN 0.087 nan 8.300 nan 0.000 0.480 52 Y N 0.777 121.091 120.300 0.024 0.000 2.497 52 Y HA -0.118 4.435 4.550 0.004 0.000 0.292 52 Y C 2.454 178.322 175.900 -0.054 0.000 1.137 52 Y CA 1.586 59.659 58.100 -0.045 0.000 1.285 52 Y CB -0.552 38.041 38.460 0.223 0.000 0.991 52 Y HN 0.163 nan 8.280 nan 0.000 0.556 53 K N -0.060 120.420 120.400 0.133 0.000 2.063 53 K HA -0.075 4.247 4.320 0.003 0.000 0.204 53 K C 1.562 178.193 176.600 0.051 0.000 1.039 53 K CA 0.972 57.317 56.287 0.096 0.000 0.957 53 K CB -0.006 32.560 32.500 0.111 0.000 0.764 53 K HN 0.097 nan 8.250 nan 0.000 0.447 54 N N 0.725 119.475 118.700 0.083 0.000 2.520 54 N HA -0.083 4.659 4.740 0.003 0.000 0.185 54 N C 1.061 176.601 175.510 0.050 0.000 1.068 54 N CA 0.963 54.072 53.050 0.097 0.000 0.911 54 N CB 0.139 38.767 38.487 0.235 0.000 0.961 54 N HN 0.284 nan 8.380 nan 0.000 0.446 55 A N 0.316 123.145 122.820 0.015 0.000 2.220 55 A HA 0.087 4.409 4.320 0.003 0.000 0.211 55 A C 0.278 177.832 177.584 -0.051 0.000 1.176 55 A CA -0.040 51.984 52.037 -0.023 0.000 0.834 55 A CB -0.033 18.785 19.000 -0.304 0.000 0.868 55 A HN 0.288 nan 8.150 nan 0.000 0.488 56 E N 0.533 120.704 120.200 -0.048 0.000 2.271 56 E HA -0.129 4.223 4.350 0.003 0.000 0.223 56 E C -0.755 175.792 176.600 -0.088 0.000 1.223 56 E CA 0.552 56.925 56.400 -0.044 0.000 0.704 56 E CB -2.376 27.302 29.700 -0.035 0.000 1.194 56 E HN 0.498 nan 8.360 nan 0.000 0.375 57 T N 0.715 115.194 114.554 -0.125 0.000 2.832 57 T HA 0.562 4.914 4.350 0.003 0.000 0.296 57 T C 0.399 174.773 174.700 -0.543 0.000 0.968 57 T CA 0.397 62.318 62.100 -0.299 0.000 1.107 57 T CB 1.344 70.075 68.868 -0.228 0.000 0.916 57 T HN 0.454 nan 8.240 nan 0.000 0.517 58 K N 2.187 122.257 120.400 -0.551 0.000 2.556 58 K HA 0.518 4.840 4.320 0.003 0.000 0.274 58 K C -0.509 175.936 176.600 -0.259 0.000 0.966 58 K CA -1.007 55.035 56.287 -0.409 0.000 0.865 58 K CB 0.776 33.195 32.500 -0.135 0.000 1.444 58 K HN 0.606 nan 8.250 nan 0.000 0.433 59 N N 1.558 120.269 118.700 0.019 0.000 2.412 59 N HA 0.141 4.883 4.740 0.003 0.000 0.254 59 N C 0.369 175.899 175.510 0.034 0.000 1.232 59 N CA -0.042 53.078 53.050 0.118 0.000 0.880 59 N CB 0.240 38.841 38.487 0.189 0.000 1.076 59 N HN 0.565 nan 8.380 nan 0.000 0.458 60 L N 1.262 122.503 121.223 0.030 0.000 2.461 60 L HA 0.040 4.382 4.340 0.003 0.000 0.259 60 L C 1.052 177.933 176.870 0.017 0.000 1.248 60 L CA -0.007 54.837 54.840 0.008 0.000 0.823 60 L CB 0.199 42.259 42.059 0.002 0.000 1.111 60 L HN 0.388 nan 8.230 nan 0.000 0.516 71 K N 1.761 122.169 120.400 0.014 0.000 2.174 71 K HA 0.551 4.873 4.320 0.003 0.000 0.275 71 K C 0.108 176.823 176.600 0.191 0.000 1.015 71 K CA -0.437 55.880 56.287 0.051 0.000 0.933 71 K CB 1.531 33.932 32.500 -0.166 0.000 1.025 71 K HN 0.366 nan 8.250 nan 0.000 0.463 72 E N 2.431 122.815 120.200 0.306 0.000 2.321 72 E HA 0.217 4.569 4.350 0.003 0.000 0.281 72 E C -1.720 174.996 176.600 0.193 0.000 0.910 72 E CA -0.912 55.665 56.400 0.295 0.000 0.770 72 E CB 1.094 30.895 29.700 0.168 0.000 1.225 72 E HN 0.226 nan 8.360 nan 0.000 0.417 73 L N 4.734 125.902 121.223 -0.091 0.000 2.265 73 L HA 0.478 4.820 4.340 0.003 0.000 0.288 73 L C -1.049 175.737 176.870 -0.139 0.000 1.058 73 L CA -0.270 54.345 54.840 -0.375 0.000 0.809 73 L CB 0.757 42.294 42.059 -0.870 0.000 1.179 73 L HN 0.635 nan 8.230 nan 0.000 0.429 74 I N 5.689 126.231 120.570 -0.046 0.000 2.354 74 I HA 0.372 4.544 4.170 0.003 0.000 0.292 74 I C -0.725 175.416 176.117 0.039 0.000 0.989 74 I CA -0.852 60.485 61.300 0.061 0.000 1.188 74 I CB 1.694 39.791 38.000 0.162 0.000 1.342 74 I HN 0.197 nan 8.210 nan 0.000 0.457 75 V N 5.685 125.633 119.914 0.057 0.000 2.378 75 V HA 0.543 4.665 4.120 0.003 0.000 0.288 75 V C 0.351 176.516 176.094 0.117 0.000 1.016 75 V CA -0.622 61.699 62.300 0.035 0.000 0.840 75 V CB 1.436 33.236 31.823 -0.039 0.000 0.994 75 V HN 0.833 nan 8.190 nan 0.000 0.431 76 A N 6.708 129.584 122.820 0.094 0.000 2.301 76 A HA 0.813 5.135 4.320 0.003 0.000 0.298 76 A C -0.457 177.173 177.584 0.078 0.000 1.185 76 A CA -0.381 51.719 52.037 0.104 0.000 0.830 76 A CB 0.315 19.355 19.000 0.066 0.000 1.112 76 A HN 0.642 nan 8.150 nan 0.000 0.508 77 I N 3.920 124.539 120.570 0.082 0.000 2.437 77 I HA 0.426 4.598 4.170 0.003 0.000 0.279 77 I C 0.171 176.312 176.117 0.039 0.000 1.028 77 I CA 0.140 61.461 61.300 0.035 0.000 1.142 77 I CB 0.100 38.088 38.000 -0.020 0.000 1.266 77 I HN 0.831 nan 8.210 nan 0.000 0.461 78 T N 1.424 116.057 114.554 0.130 0.000 2.637 78 T HA 0.583 4.934 4.350 0.003 0.000 0.303 78 T C -0.024 174.916 174.700 0.399 0.000 1.288 78 T CA -0.710 61.516 62.100 0.209 0.000 1.040 78 T CB 1.737 70.635 68.868 0.050 0.000 1.644 78 T HN 0.421 nan 8.240 nan 0.000 0.480 79 S N -0.646 115.308 115.700 0.423 0.000 2.786 79 S HA 0.624 5.096 4.470 0.003 0.000 0.307 79 S C -0.451 174.248 174.600 0.165 0.000 1.121 79 S CA -0.531 57.802 58.200 0.223 0.000 0.975 79 S CB 1.121 64.355 63.200 0.057 0.000 1.220 79 S HN 0.671 nan 8.310 nan 0.000 0.550 80 D N -0.340 120.067 120.400 0.011 0.000 2.392 80 D HA 0.196 4.838 4.640 0.003 0.000 0.206 80 D C -0.230 176.010 176.300 -0.099 0.000 1.046 80 D CA 0.245 54.213 54.000 -0.053 0.000 0.865 80 D CB 0.113 40.885 40.800 -0.046 0.000 0.969 80 D HN 0.388 nan 8.370 nan 0.000 0.509 81 K N 1.053 121.412 120.400 -0.068 0.000 2.276 81 K HA 0.464 4.786 4.320 0.003 0.000 0.283 81 K C 0.751 177.305 176.600 -0.077 0.000 1.044 81 K CA -0.377 55.870 56.287 -0.067 0.000 0.944 81 K CB 1.647 34.118 32.500 -0.048 0.000 1.012 81 K HN 0.008 nan 8.250 nan 0.000 0.472 82 G N 1.588 110.331 108.800 -0.095 0.000 2.666 82 G HA2 0.210 4.172 3.960 0.003 0.000 0.207 82 G HA3 0.210 4.172 3.960 0.003 0.000 0.207 82 G C -0.070 174.819 174.900 -0.018 0.000 1.481 82 G CA -0.836 44.212 45.100 -0.087 0.000 1.071 82 G HN 0.698 nan 8.290 nan 0.000 0.572 83 L N -1.002 120.212 121.223 -0.015 0.000 3.879 83 L HA -0.246 4.096 4.340 0.003 0.000 0.481 83 L C 0.967 177.841 176.870 0.007 0.000 1.232 83 L CA 0.240 55.077 54.840 -0.005 0.000 0.736 83 L CB -1.551 40.500 42.059 -0.014 0.000 1.511 83 L HN 0.717 nan 8.230 nan 0.000 0.830 84 C N -3.441 115.871 119.300 0.021 0.000 4.260 84 C HA 0.731 5.193 4.460 0.003 0.000 0.363 84 C C 1.272 176.248 174.990 -0.023 0.000 1.765 84 C CA -0.029 58.993 59.018 0.006 0.000 1.877 84 C CB -0.000 27.758 27.740 0.031 0.000 3.089 84 C HN 1.497 nan 8.230 nan 0.000 0.652 85 G N 1.934 110.737 108.800 0.004 0.000 2.428 85 G HA2 0.055 4.017 3.960 0.003 0.000 0.202 85 G HA3 0.055 4.017 3.960 0.003 0.000 0.202 85 G C 0.233 175.140 174.900 0.010 0.000 1.247 85 G CA 0.292 45.394 45.100 0.003 0.000 1.020 85 G HN 1.363 nan 8.290 nan 0.000 0.529 86 S N -0.334 115.387 115.700 0.035 0.000 2.840 86 S HA 0.317 4.789 4.470 0.003 0.000 0.235 86 S C 1.870 176.480 174.600 0.017 0.000 0.968 86 S CA 0.731 58.981 58.200 0.084 0.000 1.026 86 S CB 0.056 63.354 63.200 0.164 0.000 0.788 86 S HN 0.887 nan 8.310 nan 0.000 0.487 87 I N 0.787 121.197 120.570 -0.268 0.000 2.439 87 I HA -0.127 4.045 4.170 0.003 0.000 0.251 87 I C 1.638 177.556 176.117 -0.330 0.000 1.139 87 I CA 1.212 62.138 61.300 -0.624 0.000 1.438 87 I CB 0.038 37.579 38.000 -0.765 0.000 1.085 87 I HN 0.379 nan 8.210 nan 0.000 0.427 88 H N -0.952 118.070 119.070 -0.081 0.000 2.548 88 H HA 0.108 4.664 4.556 0.001 0.000 0.265 88 H C 2.207 177.539 175.328 0.007 0.000 0.969 88 H CA 0.737 56.771 56.048 -0.023 0.000 1.155 88 H CB 0.330 30.079 29.762 -0.021 0.000 1.394 88 H HN 0.215 nan 8.280 nan 0.000 0.570 89 S N 0.130 115.901 115.700 0.118 0.000 2.355 89 S HA -0.087 4.385 4.470 0.003 0.000 0.216 89 S C 1.852 176.511 174.600 0.098 0.000 1.037 89 S CA 0.619 58.879 58.200 0.100 0.000 0.955 89 S CB 0.005 63.263 63.200 0.096 0.000 0.877 89 S HN 0.459 nan 8.310 nan 0.000 0.488 90 Q N 0.401 120.294 119.800 0.156 0.000 2.172 90 Q HA 0.064 4.406 4.340 0.003 0.000 0.200 90 Q C 2.101 178.161 176.000 0.100 0.000 0.964 90 Q CA 0.693 56.582 55.803 0.144 0.000 0.855 90 Q CB -0.275 28.592 28.738 0.216 0.000 0.918 90 Q HN 0.291 nan 8.270 nan 0.000 0.444 91 L N 0.677 121.970 121.223 0.117 0.000 2.109 91 L HA -0.018 4.324 4.340 0.003 0.000 0.207 91 L C 2.155 179.005 176.870 -0.033 0.000 1.086 91 L CA 1.628 56.496 54.840 0.047 0.000 0.760 91 L CB -0.544 41.539 42.059 0.040 0.000 0.910 91 L HN 0.094 nan 8.230 nan 0.000 0.437 92 A N -0.891 121.927 122.820 -0.003 0.000 1.969 92 A HA -0.184 4.138 4.320 0.003 0.000 0.218 92 A C 2.314 179.873 177.584 -0.042 0.000 1.169 92 A CA 1.621 53.645 52.037 -0.022 0.000 0.635 92 A CB -0.403 18.613 19.000 0.027 0.000 0.810 92 A HN 0.465 nan 8.150 nan 0.000 0.445 93 K N -0.375 120.013 120.400 -0.020 0.000 2.103 93 K HA 0.043 4.365 4.320 0.003 0.000 0.204 93 K C 2.305 178.871 176.600 -0.058 0.000 1.052 93 K CA 0.898 57.174 56.287 -0.019 0.000 0.945 93 K CB -0.269 32.233 32.500 0.003 0.000 0.722 93 K HN 0.413 nan 8.250 nan 0.000 0.443 94 A N 1.089 123.858 122.820 -0.085 0.000 1.940 94 A HA -0.135 4.187 4.320 0.003 0.000 0.219 94 A C 2.330 179.733 177.584 -0.302 0.000 1.176 94 A CA 1.445 53.408 52.037 -0.123 0.000 0.631 94 A CB -0.606 18.340 19.000 -0.089 0.000 0.814 94 A HN 0.064 nan 8.150 nan 0.000 0.446 95 V N -0.309 119.323 119.914 -0.471 0.000 2.283 95 V HA -0.212 3.910 4.120 0.003 0.000 0.243 95 V C 3.297 179.215 176.094 -0.295 0.000 1.039 95 V CA 2.473 64.355 62.300 -0.697 0.000 1.016 95 V CB -1.393 30.083 31.823 -0.579 0.000 0.650 95 V HN 0.712 nan 8.190 nan 0.000 0.449 96 R N 0.342 120.760 120.500 -0.136 0.000 2.091 96 R HA -0.183 4.159 4.340 0.003 0.000 0.238 96 R C 2.309 178.608 176.300 -0.002 0.000 1.136 96 R CA 2.004 58.103 56.100 -0.002 0.000 0.959 96 R CB -1.203 29.167 30.300 0.117 0.000 0.856 96 R HN 0.481 nan 8.270 nan 0.000 0.437 97 R N -0.334 120.159 120.500 -0.012 0.000 2.115 97 R HA -0.125 4.217 4.340 0.003 0.000 0.230 97 R C 1.982 178.292 176.300 0.017 0.000 1.111 97 R CA 2.123 58.228 56.100 0.008 0.000 0.976 97 R CB -0.615 29.691 30.300 0.010 0.000 0.870 97 R HN 0.771 nan 8.270 nan 0.000 0.445 98 H N -0.386 118.637 119.070 -0.079 0.000 2.502 98 H HA -0.011 4.545 4.556 0.001 0.000 0.283 98 H C 1.652 176.962 175.328 -0.030 0.000 1.015 98 H CA 0.944 56.982 56.048 -0.017 0.000 1.298 98 H CB 0.173 29.973 29.762 0.063 0.000 1.411 98 H HN 0.123 nan 8.280 nan 0.000 0.556 99 L N 0.402 121.607 121.223 -0.030 0.000 2.240 99 L HA -0.037 4.305 4.340 0.003 0.000 0.211 99 L C 1.971 178.762 176.870 -0.132 0.000 1.106 99 L CA 1.291 56.059 54.840 -0.119 0.000 0.793 99 L CB -0.856 41.019 42.059 -0.306 0.000 0.927 99 L HN 0.421 nan 8.230 nan 0.000 0.446 100 N N -0.477 118.174 118.700 -0.081 0.000 2.104 100 N HA -0.238 4.504 4.740 0.003 0.000 0.190 100 N C 1.126 176.605 175.510 -0.051 0.000 1.024 100 N CA 1.710 54.742 53.050 -0.030 0.000 0.853 100 N CB 0.083 38.571 38.487 0.003 0.000 1.008 100 N HN 0.388 nan 8.380 nan 0.000 0.424 101 D N 0.254 120.597 120.400 -0.095 0.000 2.117 101 D HA -0.091 4.551 4.640 0.003 0.000 0.197 101 D C 0.255 176.504 176.300 -0.084 0.000 0.987 101 D CA 1.239 55.179 54.000 -0.100 0.000 0.829 101 D CB -0.044 40.661 40.800 -0.158 0.000 0.961 101 D HN 0.270 nan 8.370 nan 0.000 0.460 102 Q N -0.635 119.104 119.800 -0.102 0.000 2.700 102 Q HA 0.262 4.604 4.340 0.003 0.000 0.249 102 Q C -2.019 173.959 176.000 -0.036 0.000 1.033 102 Q CA -1.351 54.420 55.803 -0.052 0.000 0.804 102 Q CB 1.934 30.650 28.738 -0.037 0.000 1.164 102 Q HN 0.002 nan 8.270 nan 0.000 0.500 103 P HA -0.143 nan 4.420 nan 0.000 0.219 103 P C -0.376 176.923 177.300 -0.001 0.000 1.146 103 P CA 0.932 64.018 63.100 -0.023 0.000 0.808 103 P CB 0.331 32.035 31.700 0.007 0.000 0.779 104 N N 0.770 119.477 118.700 0.012 0.000 2.498 104 N HA 0.316 5.058 4.740 0.003 0.000 0.277 104 N C -0.045 175.497 175.510 0.053 0.000 1.208 104 N CA 0.408 53.475 53.050 0.029 0.000 1.029 104 N CB -0.324 38.177 38.487 0.024 0.000 1.403 104 N HN 0.070 nan 8.380 nan 0.000 0.500 105 A N 1.229 124.087 122.820 0.063 0.000 2.608 105 A HA 0.498 4.820 4.320 0.003 0.000 0.292 105 A C -1.635 176.010 177.584 0.102 0.000 1.066 105 A CA -0.902 51.197 52.037 0.103 0.000 0.676 105 A CB 1.288 20.341 19.000 0.089 0.000 1.277 105 A HN 0.245 nan 8.150 nan 0.000 0.413 106 D N 0.596 121.083 120.400 0.144 0.000 2.192 106 D HA 0.647 5.289 4.640 0.003 0.000 0.246 106 D C -0.678 175.649 176.300 0.045 0.000 1.042 106 D CA 0.172 54.237 54.000 0.108 0.000 0.847 106 D CB 1.537 42.444 40.800 0.179 0.000 1.186 106 D HN 0.430 nan 8.370 nan 0.000 0.461 107 I N 1.839 122.430 120.570 0.035 0.000 2.382 107 I HA 0.253 4.425 4.170 0.003 0.000 0.286 107 I C -0.578 175.548 176.117 0.017 0.000 1.002 107 I CA -0.986 60.328 61.300 0.023 0.000 1.135 107 I CB 1.726 39.740 38.000 0.023 0.000 1.288 107 I HN -0.051 nan 8.210 nan 0.000 0.448 108 V N 4.859 124.773 119.914 0.001 0.000 2.407 108 V HA 0.347 4.469 4.120 0.003 0.000 0.278 108 V C 0.407 176.510 176.094 0.015 0.000 1.037 108 V CA -0.439 61.861 62.300 0.000 0.000 0.900 108 V CB 1.490 33.298 31.823 -0.026 0.000 0.983 108 V HN 0.829 nan 8.190 nan 0.000 0.459 109 T N 3.253 117.821 114.554 0.022 0.000 2.770 109 T HA 0.703 5.055 4.350 0.003 0.000 0.283 109 T C -0.586 174.136 174.700 0.037 0.000 0.988 109 T CA -0.478 61.644 62.100 0.035 0.000 0.957 109 T CB 0.894 69.785 68.868 0.039 0.000 0.930 109 T HN 0.359 nan 8.240 nan 0.000 0.443 110 I N 3.358 123.958 120.570 0.050 0.000 2.304 110 I HA 0.597 4.769 4.170 0.003 0.000 0.291 110 I C 0.955 177.134 176.117 0.102 0.000 1.018 110 I CA -0.035 61.304 61.300 0.064 0.000 1.260 110 I CB 0.520 38.557 38.000 0.062 0.000 1.390 110 I HN 1.209 nan 8.210 nan 0.000 0.475 111 G N 4.752 113.602 108.800 0.084 0.000 2.712 111 G HA2 -0.158 3.804 3.960 0.003 0.000 0.686 111 G HA3 -0.158 3.804 3.960 0.003 0.000 0.686 111 G C -0.378 174.556 174.900 0.057 0.000 1.181 111 G CA -0.738 44.414 45.100 0.087 0.000 0.762 111 G HN 0.613 nan 8.290 nan 0.000 0.641 112 D N 0.278 120.690 120.400 0.020 0.000 2.240 112 D HA 0.049 4.691 4.640 0.003 0.000 0.206 112 D C 2.334 178.620 176.300 -0.024 0.000 0.963 112 D CA 0.666 54.664 54.000 -0.005 0.000 0.863 112 D CB 0.134 40.919 40.800 -0.024 0.000 0.973 112 D HN 0.317 nan 8.370 nan 0.000 0.501 113 K N 0.402 120.757 120.400 -0.074 0.000 2.555 113 K HA 0.005 4.327 4.320 0.003 0.000 0.193 113 K C 1.472 178.076 176.600 0.006 0.000 1.032 113 K CA 0.150 56.326 56.287 -0.185 0.000 1.004 113 K CB 0.215 32.302 32.500 -0.689 0.000 0.804 113 K HN 0.231 nan 8.250 nan 0.000 0.496 114 I N 0.299 120.936 120.570 0.111 0.000 3.526 114 I HA -0.020 4.151 4.170 0.003 0.000 0.294 114 I C 1.890 178.044 176.117 0.062 0.000 1.229 114 I CA 0.722 62.097 61.300 0.126 0.000 1.408 114 I CB 0.173 38.256 38.000 0.137 0.000 1.127 114 I HN -0.098 nan 8.210 nan 0.000 0.439 115 K N 0.026 120.452 120.400 0.042 0.000 2.365 115 K HA -0.082 4.240 4.320 0.003 0.000 0.199 115 K C 1.870 178.481 176.600 0.018 0.000 1.045 115 K CA 0.889 57.193 56.287 0.028 0.000 0.962 115 K CB 0.045 32.557 32.500 0.020 0.000 0.759 115 K HN 0.295 nan 8.250 nan 0.000 0.469 116 M N 0.246 119.851 119.600 0.009 0.000 2.091 116 M HA -0.205 4.277 4.480 0.003 0.000 0.259 116 M C 2.104 178.408 176.300 0.007 0.000 1.076 116 M CA 1.792 57.091 55.300 -0.002 0.000 1.111 116 M CB -0.298 32.291 32.600 -0.018 0.000 1.291 116 M HN 0.060 nan 8.290 nan 0.000 0.417 117 Q N 0.348 120.159 119.800 0.017 0.000 2.170 117 Q HA -0.044 4.298 4.340 0.003 0.000 0.203 117 Q C 1.850 177.865 176.000 0.025 0.000 0.976 117 Q CA 1.289 57.103 55.803 0.018 0.000 0.858 117 Q CB -0.360 28.395 28.738 0.028 0.000 0.907 117 Q HN 0.522 nan 8.270 nan 0.000 0.433 118 L N -0.832 120.416 121.223 0.042 0.000 2.240 118 L HA -0.047 4.295 4.340 0.003 0.000 0.211 118 L C 1.923 178.826 176.870 0.056 0.000 1.106 118 L CA 0.505 55.389 54.840 0.073 0.000 0.793 118 L CB -0.294 41.806 42.059 0.068 0.000 0.927 118 L HN 0.232 nan 8.230 nan 0.000 0.446 119 L N -0.411 120.829 121.223 0.029 0.000 2.201 119 L HA -0.146 4.196 4.340 0.003 0.000 0.212 119 L C 2.814 179.681 176.870 -0.004 0.000 1.105 119 L CA 1.082 55.932 54.840 0.016 0.000 0.775 119 L CB -0.268 41.796 42.059 0.009 0.000 0.913 119 L HN 0.243 nan 8.230 nan 0.000 0.440 120 R N -0.592 119.897 120.500 -0.017 0.000 2.051 120 R HA -0.093 4.249 4.340 0.003 0.000 0.225 120 R C 2.414 178.656 176.300 -0.097 0.000 1.155 120 R CA 1.927 58.001 56.100 -0.044 0.000 0.945 120 R CB -0.855 29.422 30.300 -0.038 0.000 0.840 120 R HN 0.412 nan 8.270 nan 0.000 0.432 121 T N -1.114 113.353 114.554 -0.144 0.000 2.812 121 T HA -0.077 4.275 4.350 0.003 0.000 0.264 121 T C 0.816 175.123 174.700 -0.656 0.000 1.042 121 T CA 0.850 62.714 62.100 -0.394 0.000 1.140 121 T CB -0.067 68.563 68.868 -0.398 0.000 0.870 121 T HN 0.294 nan 8.240 nan 0.000 0.445 122 H N 1.184 120.254 119.070 -0.001 0.000 2.538 122 H HA 0.276 4.832 4.556 0.001 0.000 0.239 122 H C -2.248 173.084 175.328 0.007 0.000 1.401 122 H CA -1.720 54.330 56.048 0.004 0.000 1.499 122 H CB 1.398 31.163 29.762 0.005 0.000 1.624 122 H HN 0.282 nan 8.280 nan 0.000 0.524 123 P HA -0.126 nan 4.420 nan 0.000 0.217 123 P C 1.024 178.356 177.300 0.055 0.000 1.150 123 P CA 0.981 64.109 63.100 0.046 0.000 0.832 123 P CB 0.642 32.353 31.700 0.019 0.000 0.787 124 N N -0.190 118.547 118.700 0.061 0.000 2.409 124 N HA -0.059 4.683 4.740 0.003 0.000 0.179 124 N C 1.376 176.923 175.510 0.061 0.000 1.032 124 N CA 0.606 53.688 53.050 0.054 0.000 0.898 124 N CB -0.931 37.585 38.487 0.048 0.000 0.971 124 N HN 0.138 nan 8.380 nan 0.000 0.441 125 N N 0.908 119.654 118.700 0.078 0.000 2.223 125 N HA -0.020 4.722 4.740 0.003 0.000 0.185 125 N C 0.298 175.842 175.510 0.056 0.000 1.016 125 N CA 0.421 53.510 53.050 0.065 0.000 0.863 125 N CB -0.105 38.415 38.487 0.055 0.000 0.983 125 N HN 0.308 nan 8.380 nan 0.000 0.429 126 I N 1.287 121.890 120.570 0.055 0.000 2.578 126 I HA -0.043 4.129 4.170 0.003 0.000 0.286 126 I C 1.362 177.504 176.117 0.041 0.000 1.126 126 I CA 0.342 61.668 61.300 0.044 0.000 1.380 126 I CB 0.538 38.562 38.000 0.041 0.000 1.408 126 I HN 0.096 nan 8.210 nan 0.000 0.532 127 K N 5.625 126.050 120.400 0.042 0.000 2.360 127 K HA 0.311 4.633 4.320 0.003 0.000 0.196 127 K C -0.441 176.179 176.600 0.034 0.000 1.049 127 K CA 0.001 56.315 56.287 0.044 0.000 1.049 127 K CB 0.625 33.162 32.500 0.062 0.000 0.881 127 K HN 0.496 nan 8.250 nan 0.000 0.542 128 L N -0.497 120.742 121.223 0.026 0.000 2.591 128 L HA 0.367 4.709 4.340 0.003 0.000 0.257 128 L C -1.937 174.942 176.870 0.015 0.000 0.935 128 L CA -0.242 54.609 54.840 0.019 0.000 0.873 128 L CB 2.204 44.271 42.059 0.014 0.000 1.397 128 L HN -0.111 nan 8.230 nan 0.000 0.414 129 S N 3.383 119.091 115.700 0.014 0.000 2.548 129 S HA 0.810 5.281 4.470 0.003 0.000 0.276 129 S C -1.307 173.299 174.600 0.011 0.000 1.129 129 S CA -0.429 57.780 58.200 0.015 0.000 0.931 129 S CB 1.067 64.277 63.200 0.017 0.000 1.068 129 S HN 0.439 nan 8.310 nan 0.000 0.480 130 I N 4.362 124.940 120.570 0.014 0.000 2.385 130 I HA 0.441 4.613 4.170 0.003 0.000 0.294 130 I C 0.540 176.665 176.117 0.014 0.000 0.988 130 I CA -0.137 61.169 61.300 0.011 0.000 1.265 130 I CB 1.459 39.467 38.000 0.013 0.000 1.388 130 I HN 0.647 nan 8.210 nan 0.000 0.480 131 N N 3.665 122.368 118.700 0.005 0.000 2.314 131 N HA 0.454 5.196 4.740 0.003 0.000 0.304 131 N C 0.034 175.539 175.510 -0.007 0.000 1.073 131 N CA -0.284 52.766 53.050 -0.000 0.000 0.822 131 N CB 1.501 39.985 38.487 -0.004 0.000 1.280 131 N HN 0.859 nan 8.380 nan 0.000 0.489 132 G N 2.651 111.442 108.800 -0.015 0.000 2.374 132 G HA2 -0.206 3.756 3.960 0.003 0.000 0.289 132 G HA3 -0.206 3.756 3.960 0.003 0.000 0.289 132 G C 0.026 174.905 174.900 -0.034 0.000 1.004 132 G CA 0.118 45.202 45.100 -0.028 0.000 1.292 132 G HN 0.541 nan 8.290 nan 0.000 0.502 133 I N 0.098 120.643 120.570 -0.043 0.000 4.046 133 I HA 0.302 4.474 4.170 0.003 0.000 0.285 133 I C 2.169 178.181 176.117 -0.175 0.000 1.183 133 I CA 0.792 62.059 61.300 -0.055 0.000 1.337 133 I CB -0.232 37.778 38.000 0.016 0.000 1.478 133 I HN 0.425 nan 8.210 nan 0.000 0.452 134 G N 2.367 111.017 108.800 -0.249 0.000 2.734 134 G HA2 0.252 4.214 3.960 0.003 0.000 0.287 134 G HA3 0.252 4.214 3.960 0.003 0.000 0.287 134 G C 0.732 175.420 174.900 -0.353 0.000 0.728 134 G CA 0.314 45.078 45.100 -0.559 0.000 1.999 134 G HN 0.552 nan 8.290 nan 0.000 0.535 135 K N 0.128 120.339 120.400 -0.315 0.000 2.705 135 K HA 0.199 4.521 4.320 0.003 0.000 0.197 135 K C -0.448 176.061 176.600 -0.151 0.000 1.624 135 K CA -0.309 55.868 56.287 -0.184 0.000 1.197 135 K CB 0.739 33.169 32.500 -0.117 0.000 1.603 135 K HN 0.279 nan 8.250 nan 0.000 0.597 136 D N 1.266 121.575 120.400 -0.152 0.000 2.627 136 D HA 0.529 5.171 4.640 0.003 0.000 0.259 136 D C -1.002 175.259 176.300 -0.065 0.000 1.164 136 D CA -0.492 53.458 54.000 -0.084 0.000 1.087 136 D CB 1.298 42.069 40.800 -0.047 0.000 1.217 136 D HN 0.354 nan 8.370 nan 0.000 0.630 137 A N 0.746 123.568 122.820 0.003 0.000 2.363 137 A HA 0.514 4.836 4.320 0.003 0.000 0.270 137 A C -2.125 175.513 177.584 0.089 0.000 1.121 137 A CA -0.935 51.142 52.037 0.067 0.000 0.800 137 A CB -0.269 18.762 19.000 0.053 0.000 1.052 137 A HN 0.365 nan 8.150 nan 0.000 0.493 138 P HA 0.213 nan 4.420 nan 0.000 0.270 138 P C -0.123 177.222 177.300 0.074 0.000 1.223 138 P CA 0.185 63.371 63.100 0.144 0.000 0.785 138 P CB 0.822 32.610 31.700 0.147 0.000 0.923 139 T N -0.188 114.400 114.554 0.056 0.000 2.901 139 T HA 0.314 4.666 4.350 0.003 0.000 0.293 139 T C 0.505 175.247 174.700 0.069 0.000 1.084 139 T CA -0.634 61.507 62.100 0.069 0.000 1.008 139 T CB 0.695 69.602 68.868 0.065 0.000 1.170 139 T HN 0.220 nan 8.240 nan 0.000 0.509 140 F N 1.745 121.678 119.950 -0.028 0.000 2.102 140 F HA -0.015 4.514 4.527 0.004 0.000 0.298 140 F C 2.665 178.442 175.800 -0.039 0.000 1.105 140 F CA 2.327 60.300 58.000 -0.046 0.000 1.239 140 F CB -0.105 38.870 39.000 -0.042 0.000 0.991 140 F HN 0.781 nan 8.300 nan 0.000 0.474 141 Q N 0.259 120.177 119.800 0.197 0.000 2.112 141 Q HA -0.325 4.017 4.340 0.003 0.000 0.206 141 Q C 2.254 178.237 176.000 -0.028 0.000 0.987 141 Q CA 2.247 58.108 55.803 0.095 0.000 0.858 141 Q CB -0.381 28.414 28.738 0.095 0.000 0.905 141 Q HN 0.673 nan 8.270 nan 0.000 0.420 142 E N -0.376 119.804 120.200 -0.032 0.000 2.031 142 E HA -0.198 4.154 4.350 0.003 0.000 0.193 142 E C 2.063 178.594 176.600 -0.114 0.000 0.994 142 E CA 1.735 58.105 56.400 -0.049 0.000 0.800 142 E CB -0.056 29.636 29.700 -0.014 0.000 0.752 142 E HN 0.516 nan 8.360 nan 0.000 0.447 143 S N 0.508 116.092 115.700 -0.193 0.000 2.355 143 S HA -0.071 4.401 4.470 0.003 0.000 0.222 143 S C 2.271 176.660 174.600 -0.352 0.000 1.031 143 S CA 0.932 58.968 58.200 -0.273 0.000 0.993 143 S CB -0.400 62.593 63.200 -0.344 0.000 0.859 143 S HN 0.367 nan 8.310 nan 0.000 0.453 144 A N 1.647 124.158 122.820 -0.515 0.000 2.024 144 A HA 0.088 4.410 4.320 0.003 0.000 0.220 144 A C 2.266 179.724 177.584 -0.210 0.000 1.164 144 A CA 1.437 53.202 52.037 -0.453 0.000 0.643 144 A CB -0.790 17.934 19.000 -0.459 0.000 0.806 144 A HN 0.566 nan 8.150 nan 0.000 0.451 145 L N -0.564 120.568 121.223 -0.151 0.000 2.209 145 L HA -0.048 4.294 4.340 0.003 0.000 0.207 145 L C 2.159 178.978 176.870 -0.085 0.000 1.094 145 L CA 0.222 55.011 54.840 -0.085 0.000 0.790 145 L CB -0.260 41.768 42.059 -0.052 0.000 0.932 145 L HN 0.275 nan 8.230 nan 0.000 0.447 146 I N 0.403 120.909 120.570 -0.106 0.000 2.286 146 I HA -0.224 3.948 4.170 0.003 0.000 0.248 146 I C 2.740 178.794 176.117 -0.105 0.000 1.115 146 I CA 1.540 62.785 61.300 -0.091 0.000 1.392 146 I CB -1.468 36.475 38.000 -0.095 0.000 1.065 146 I HN 0.167 nan 8.210 nan 0.000 0.418 147 A N 0.160 122.891 122.820 -0.150 0.000 1.968 147 A HA -0.200 4.122 4.320 0.003 0.000 0.217 147 A C 2.164 179.679 177.584 -0.115 0.000 1.169 147 A CA 1.475 53.416 52.037 -0.161 0.000 0.638 147 A CB -0.532 18.326 19.000 -0.236 0.000 0.812 147 A HN 0.393 nan 8.150 nan 0.000 0.446 148 D N -0.162 120.181 120.400 -0.094 0.000 2.144 148 D HA -0.140 4.502 4.640 0.003 0.000 0.200 148 D C 1.586 177.870 176.300 -0.027 0.000 0.978 148 D CA 1.028 54.997 54.000 -0.051 0.000 0.833 148 D CB 0.054 40.831 40.800 -0.039 0.000 0.961 148 D HN 0.170 nan 8.370 nan 0.000 0.470 149 K N 0.413 120.795 120.400 -0.031 0.000 2.076 149 K HA -0.055 4.267 4.320 0.003 0.000 0.204 149 K C 2.232 178.828 176.600 -0.007 0.000 1.051 149 K CA 0.046 56.325 56.287 -0.013 0.000 0.949 149 K CB -0.798 31.692 32.500 -0.015 0.000 0.726 149 K HN 0.183 nan 8.250 nan 0.000 0.443 150 L N 1.400 122.606 121.223 -0.027 0.000 2.081 150 L HA -0.128 4.214 4.340 0.003 0.000 0.212 150 L C 2.213 179.092 176.870 0.014 0.000 1.080 150 L CA 1.243 56.068 54.840 -0.025 0.000 0.754 150 L CB -0.310 41.710 42.059 -0.065 0.000 0.893 150 L HN 0.111 nan 8.230 nan 0.000 0.433 151 L N -2.274 118.956 121.223 0.012 0.000 2.131 151 L HA -0.122 4.220 4.340 0.003 0.000 0.206 151 L C 2.215 179.129 176.870 0.073 0.000 1.087 151 L CA 1.147 56.024 54.840 0.061 0.000 0.767 151 L CB -0.042 42.036 42.059 0.031 0.000 0.917 151 L HN 0.253 nan 8.230 nan 0.000 0.441 152 S N -1.116 114.611 115.700 0.045 0.000 2.294 152 S HA -0.134 4.338 4.470 0.003 0.000 0.203 152 S C 1.569 176.199 174.600 0.051 0.000 1.022 152 S CA 1.002 59.229 58.200 0.045 0.000 0.955 152 S CB -0.291 62.927 63.200 0.029 0.000 0.943 152 S HN 0.285 nan 8.310 nan 0.000 0.472 153 V N 1.879 121.817 119.914 0.040 0.000 2.720 153 V HA -0.050 4.072 4.120 0.003 0.000 0.256 153 V C 1.508 177.639 176.094 0.061 0.000 1.082 153 V CA 1.418 63.743 62.300 0.042 0.000 1.101 153 V CB -0.384 31.457 31.823 0.029 0.000 0.693 153 V HN 0.380 nan 8.190 nan 0.000 0.479 154 M N -1.275 118.371 119.600 0.076 0.000 2.491 154 M HA 0.261 4.742 4.480 0.003 0.000 0.259 154 M C 0.779 177.202 176.300 0.205 0.000 1.163 154 M CA 0.300 55.673 55.300 0.122 0.000 1.109 154 M CB -0.158 32.488 32.600 0.076 0.000 1.353 154 M HN 0.193 nan 8.290 nan 0.000 0.500 155 K N 0.397 120.897 120.400 0.165 0.000 3.619 155 K HA -0.177 4.145 4.320 0.003 0.000 0.275 155 K C 0.719 177.517 176.600 0.330 0.000 0.993 155 K CA 0.266 56.667 56.287 0.190 0.000 0.787 155 K CB -1.553 31.025 32.500 0.131 0.000 1.431 155 K HN 0.396 nan 8.250 nan 0.000 0.451 156 A N 0.318 123.318 122.820 0.300 0.000 2.015 156 A HA -0.022 4.299 4.320 0.003 0.000 0.219 156 A C 2.200 180.014 177.584 0.384 0.000 1.163 156 A CA 1.695 53.941 52.037 0.350 0.000 0.646 156 A CB -0.142 18.979 19.000 0.202 0.000 0.806 156 A HN 0.701 nan 8.150 nan 0.000 0.448 157 G N -1.200 107.771 108.800 0.284 0.000 2.498 157 G HA2 -0.047 3.915 3.960 0.003 0.000 0.219 157 G HA3 -0.047 3.915 3.960 0.003 0.000 0.219 157 G C 1.174 176.101 174.900 0.046 0.000 1.119 157 G CA 1.443 46.605 45.100 0.103 0.000 0.766 157 G HN 0.439 nan 8.290 nan 0.000 0.552 158 T N -0.197 114.416 114.554 0.100 0.000 3.107 158 T HA 0.228 4.580 4.350 0.003 0.000 0.249 158 T C -0.146 174.488 174.700 -0.109 0.000 1.096 158 T CA -0.145 61.938 62.100 -0.029 0.000 1.012 158 T CB -0.060 68.755 68.868 -0.087 0.000 0.977 158 T HN 0.216 nan 8.240 nan 0.000 0.527 159 Y N 1.376 121.666 120.300 -0.016 0.000 2.323 159 Y HA 0.327 4.879 4.550 0.003 0.000 0.331 159 Y C -1.719 174.163 175.900 -0.029 0.000 1.092 159 Y CA -2.562 55.532 58.100 -0.009 0.000 1.150 159 Y CB 1.231 39.699 38.460 0.013 0.000 1.200 159 Y HN -0.058 nan 8.280 nan 0.000 0.472 160 P HA 0.000 nan 4.420 nan 0.000 0.235 160 P C -0.597 176.762 177.300 0.098 0.000 1.177 160 P CA 0.770 63.913 63.100 0.072 0.000 0.785 160 P CB 0.586 32.316 31.700 0.049 0.000 0.885 161 K N 0.183 120.663 120.400 0.134 0.000 2.565 161 K HA 0.363 4.685 4.320 0.003 0.000 0.251 161 K C -1.599 175.030 176.600 0.049 0.000 0.956 161 K CA -0.575 55.767 56.287 0.093 0.000 0.809 161 K CB 1.519 34.076 32.500 0.096 0.000 1.267 161 K HN -0.277 nan 8.250 nan 0.000 0.438 162 I N 2.367 122.917 120.570 -0.034 0.000 2.474 162 I HA 0.386 4.558 4.170 0.003 0.000 0.294 162 I C -0.539 175.470 176.117 -0.180 0.000 1.005 162 I CA -0.729 60.510 61.300 -0.101 0.000 1.113 162 I CB 1.779 39.734 38.000 -0.074 0.000 1.289 162 I HN 0.531 nan 8.210 nan 0.000 0.436 163 S N 6.535 122.116 115.700 -0.198 0.000 2.672 163 S HA 0.616 5.088 4.470 0.003 0.000 0.291 163 S C -0.399 173.979 174.600 -0.371 0.000 1.145 163 S CA -0.479 57.516 58.200 -0.341 0.000 1.013 163 S CB 1.864 64.829 63.200 -0.393 0.000 1.017 163 S HN 0.353 nan 8.310 nan 0.000 0.487 164 I N 3.436 123.766 120.570 -0.399 0.000 2.321 164 I HA 0.399 4.571 4.170 0.003 0.000 0.291 164 I C -1.183 174.756 176.117 -0.296 0.000 0.998 164 I CA -0.460 60.691 61.300 -0.249 0.000 1.227 164 I CB 0.851 38.755 38.000 -0.161 0.000 1.368 164 I HN 0.483 nan 8.210 nan 0.000 0.466 165 F N 7.311 127.259 119.950 -0.004 0.000 2.404 165 F HA 0.454 4.985 4.527 0.006 0.000 0.354 165 F C 0.037 175.871 175.800 0.055 0.000 1.122 165 F CA -0.434 57.548 58.000 -0.031 0.000 1.080 165 F CB 0.829 39.779 39.000 -0.082 0.000 1.131 165 F HN 0.338 nan 8.300 nan 0.000 0.471 166 Y N 0.376 120.714 120.300 0.062 0.000 2.818 166 Y HA 0.591 5.145 4.550 0.007 0.000 0.322 166 Y C -1.404 174.512 175.900 0.027 0.000 1.323 166 Y CA -1.791 56.302 58.100 -0.010 0.000 1.090 166 Y CB 0.984 39.388 38.460 -0.094 0.000 1.328 166 Y HN 0.321 nan 8.280 nan 0.000 0.482 167 N N 1.592 120.371 118.700 0.131 0.000 2.408 167 N HA 0.191 4.933 4.740 0.003 0.000 0.280 167 N C -1.863 173.758 175.510 0.186 0.000 1.002 167 N CA -0.418 52.696 53.050 0.108 0.000 0.907 167 N CB 1.801 40.352 38.487 0.106 0.000 1.161 167 N HN 0.669 nan 8.380 nan 0.000 0.488 168 D N 2.144 122.604 120.400 0.100 0.000 2.381 168 D HA 0.305 4.947 4.640 0.003 0.000 0.235 168 D C -2.515 173.857 176.300 0.121 0.000 1.068 168 D CA -1.895 52.189 54.000 0.140 0.000 0.832 168 D CB 1.967 42.814 40.800 0.078 0.000 1.101 168 D HN 0.127 nan 8.370 nan 0.000 0.515 169 P HA 0.052 nan 4.420 nan 0.000 0.263 169 P C 1.085 178.427 177.300 0.071 0.000 1.601 169 P CA -0.209 62.955 63.100 0.107 0.000 1.161 169 P CB 0.745 32.498 31.700 0.088 0.000 1.730 170 V N 0.978 120.923 119.914 0.052 0.000 2.270 170 V HA -0.135 3.987 4.120 0.003 0.000 0.245 170 V C 1.175 177.285 176.094 0.028 0.000 1.043 170 V CA 1.838 64.154 62.300 0.026 0.000 1.014 170 V CB -0.335 31.486 31.823 -0.003 0.000 0.645 170 V HN 0.388 nan 8.190 nan 0.000 0.447 171 S N -1.201 114.519 115.700 0.034 0.000 2.677 171 S HA 0.367 4.839 4.470 0.003 0.000 0.304 171 S C 0.790 175.419 174.600 0.048 0.000 1.108 171 S CA -0.373 57.847 58.200 0.033 0.000 0.944 171 S CB 1.894 65.108 63.200 0.023 0.000 1.127 171 S HN 0.245 nan 8.310 nan 0.000 0.511 172 S N 0.635 116.360 115.700 0.041 0.000 2.603 172 S HA 0.205 4.677 4.470 0.003 0.000 0.220 172 S C 0.860 175.489 174.600 0.048 0.000 0.967 172 S CA 0.302 58.528 58.200 0.043 0.000 0.920 172 S CB -0.331 62.889 63.200 0.033 0.000 0.773 172 S HN 0.475 nan 8.310 nan 0.000 0.529 173 L N 0.681 121.935 121.223 0.052 0.000 3.086 173 L HA 0.287 4.628 4.340 0.003 0.000 0.274 173 L C 0.067 176.985 176.870 0.080 0.000 1.184 173 L CA -0.145 54.729 54.840 0.056 0.000 1.002 173 L CB 0.610 42.693 42.059 0.039 0.000 1.383 173 L HN 0.176 nan 8.230 nan 0.000 0.582 174 S N -0.250 115.505 115.700 0.092 0.000 2.533 174 S HA 0.625 5.097 4.470 0.003 0.000 0.271 174 S C -0.725 173.963 174.600 0.147 0.000 1.143 174 S CA -0.826 57.440 58.200 0.110 0.000 0.891 174 S CB 1.888 65.097 63.200 0.015 0.000 1.105 174 S HN 0.119 nan 8.310 nan 0.000 0.468 175 F N 0.221 120.168 119.950 -0.005 0.000 2.535 175 F HA 0.969 5.497 4.527 0.001 0.000 0.367 175 F C -0.164 175.623 175.800 -0.022 0.000 1.096 175 F CA -1.121 56.873 58.000 -0.011 0.000 1.088 175 F CB 0.557 39.549 39.000 -0.014 0.000 1.387 175 F HN 0.675 nan 8.300 nan 0.000 0.494 176 E N 0.546 120.675 120.200 -0.118 0.000 2.367 176 E HA 0.436 4.788 4.350 0.003 0.000 0.292 176 E C -3.062 173.479 176.600 -0.099 0.000 0.900 176 E CA -2.407 53.849 56.400 -0.241 0.000 0.807 176 E CB 1.653 31.269 29.700 -0.140 0.000 1.337 176 E HN 0.297 nan 8.360 nan 0.000 0.394 177 P HA 0.203 nan 4.420 nan 0.000 0.267 177 P C -0.901 176.309 177.300 -0.149 0.000 1.209 177 P CA 0.049 63.114 63.100 -0.058 0.000 0.763 177 P CB 1.117 32.805 31.700 -0.019 0.000 0.816 178 S N 1.385 116.901 115.700 -0.307 0.000 2.732 178 S HA 0.609 5.081 4.470 0.003 0.000 0.293 178 S C -1.040 173.292 174.600 -0.445 0.000 1.159 178 S CA -0.720 57.236 58.200 -0.407 0.000 0.847 178 S CB 2.012 64.867 63.200 -0.576 0.000 1.169 178 S HN 0.497 nan 8.310 nan 0.000 0.501 179 E N 0.997 120.980 120.200 -0.362 0.000 2.321 179 E HA 0.469 4.821 4.350 0.003 0.000 0.278 179 E C -1.838 174.630 176.600 -0.220 0.000 0.902 179 E CA -0.694 55.458 56.400 -0.413 0.000 0.758 179 E CB 1.230 30.597 29.700 -0.554 0.000 1.213 179 E HN 0.614 nan 8.360 nan 0.000 0.426 180 K N 2.559 122.848 120.400 -0.185 0.000 2.426 180 K HA 0.698 5.020 4.320 0.003 0.000 0.251 180 K C -2.953 173.474 176.600 -0.289 0.000 0.941 180 K CA -2.105 54.092 56.287 -0.150 0.000 0.808 180 K CB 2.364 34.836 32.500 -0.047 0.000 1.265 180 K HN 0.112 nan 8.250 nan 0.000 0.432 181 P HA 0.396 nan 4.420 nan 0.000 0.293 181 P C -1.183 175.664 177.300 -0.755 0.000 1.291 181 P CA -0.698 62.094 63.100 -0.513 0.000 0.867 181 P CB 0.825 32.217 31.700 -0.514 0.000 1.074 182 I N 2.880 123.055 120.570 -0.658 0.000 2.436 182 I HA 0.365 4.537 4.170 0.003 0.000 0.289 182 I C -0.637 175.208 176.117 -0.453 0.000 1.010 182 I CA -0.430 60.543 61.300 -0.544 0.000 1.098 182 I CB 0.575 38.460 38.000 -0.191 0.000 1.266 182 I HN 0.143 nan 8.210 nan 0.000 0.434 183 F N 4.878 124.862 119.950 0.056 0.000 2.420 183 F HA 0.441 4.970 4.527 0.004 0.000 0.342 183 F C 0.700 176.524 175.800 0.039 0.000 1.113 183 F CA -1.047 56.988 58.000 0.058 0.000 1.059 183 F CB 0.430 39.481 39.000 0.086 0.000 1.128 183 F HN 0.516 nan 8.300 nan 0.000 0.475 184 N N 1.290 119.937 118.700 -0.089 0.000 2.347 184 N HA 0.378 5.120 4.740 0.003 0.000 0.253 184 N C 0.936 176.250 175.510 -0.326 0.000 1.274 184 N CA -0.057 52.568 53.050 -0.708 0.000 0.941 184 N CB 0.279 38.404 38.487 -0.603 0.000 1.200 184 N HN 0.620 nan 8.380 nan 0.000 0.514 185 A N 0.088 122.675 122.820 -0.389 0.000 1.917 185 A HA -0.247 4.075 4.320 0.003 0.000 0.219 185 A C 1.879 179.412 177.584 -0.085 0.000 1.182 185 A CA 1.741 53.723 52.037 -0.091 0.000 0.633 185 A CB -0.847 18.131 19.000 -0.037 0.000 0.819 185 A HN 0.775 nan 8.150 nan 0.000 0.448 186 K N -1.163 119.171 120.400 -0.109 0.000 2.155 186 K HA -0.047 4.275 4.320 0.003 0.000 0.203 186 K C 1.851 178.396 176.600 -0.093 0.000 1.052 186 K CA 1.554 57.787 56.287 -0.090 0.000 0.948 186 K CB -0.231 32.225 32.500 -0.073 0.000 0.728 186 K HN 0.460 nan 8.250 nan 0.000 0.448 187 T N 1.197 115.713 114.554 -0.064 0.000 3.023 187 T HA 0.045 4.397 4.350 0.003 0.000 0.266 187 T C 1.736 176.387 174.700 -0.082 0.000 1.093 187 T CA 0.699 62.771 62.100 -0.047 0.000 1.129 187 T CB -0.027 68.867 68.868 0.044 0.000 0.899 187 T HN 0.122 nan 8.240 nan 0.000 0.491 188 I N 1.519 122.052 120.570 -0.061 0.000 2.235 188 I HA -0.089 4.083 4.170 0.003 0.000 0.241 188 I C 2.740 178.550 176.117 -0.513 0.000 1.085 188 I CA 1.157 62.408 61.300 -0.081 0.000 1.378 188 I CB -0.352 37.706 38.000 0.097 0.000 1.076 188 I HN 0.365 nan 8.210 nan 0.000 0.415 189 E N 1.069 120.877 120.200 -0.654 0.000 2.274 189 E HA -0.201 4.150 4.350 0.003 0.000 0.194 189 E C 1.456 177.692 176.600 -0.606 0.000 0.996 189 E CA 0.675 56.386 56.400 -1.148 0.000 0.840 189 E CB -0.248 29.123 29.700 -0.547 0.000 0.772 189 E HN 0.570 nan 8.360 nan 0.000 0.491 190 Q N 1.242 120.855 119.800 -0.312 0.000 2.247 190 Q HA 0.178 4.520 4.340 0.003 0.000 0.205 190 Q C -0.335 175.603 176.000 -0.103 0.000 0.896 190 Q CA -0.262 55.454 55.803 -0.145 0.000 0.950 190 Q CB 0.733 29.412 28.738 -0.098 0.000 1.054 190 Q HN 0.075 nan 8.270 nan 0.000 0.482 191 S N 2.008 117.636 115.700 -0.121 0.000 2.564 191 S HA 0.067 4.539 4.470 0.003 0.000 0.278 191 S C -1.573 173.054 174.600 0.045 0.000 1.333 191 S CA -1.110 57.069 58.200 -0.036 0.000 1.048 191 S CB 0.884 64.083 63.200 -0.002 0.000 0.900 191 S HN 0.122 nan 8.310 nan 0.000 0.505 192 P HA -0.093 nan 4.420 nan 0.000 0.214 192 P C 0.847 178.165 177.300 0.031 0.000 1.163 192 P CA 0.990 64.097 63.100 0.013 0.000 0.889 192 P CB 0.145 31.837 31.700 -0.013 0.000 0.790 193 S N -2.202 113.510 115.700 0.021 0.000 2.519 193 S HA 0.184 4.656 4.470 0.003 0.000 0.245 193 S C 0.801 175.419 174.600 0.030 0.000 1.152 193 S CA -0.722 57.467 58.200 -0.018 0.000 1.175 193 S CB -1.503 61.653 63.200 -0.073 0.000 0.829 193 S HN -0.068 nan 8.310 nan 0.000 0.472 194 F N 1.345 121.283 119.950 -0.020 0.000 2.335 194 F HA 0.295 4.824 4.527 0.003 0.000 0.296 194 F C 1.998 177.863 175.800 0.108 0.000 1.091 194 F CA 1.143 59.191 58.000 0.079 0.000 1.399 194 F CB -0.516 38.528 39.000 0.074 0.000 1.067 194 F HN 0.390 nan 8.300 nan 0.000 0.520 195 G N 0.190 108.974 108.800 -0.026 0.000 2.509 195 G HA2 -0.224 3.738 3.960 0.003 0.000 0.218 195 G HA3 -0.224 3.738 3.960 0.003 0.000 0.218 195 G C 1.710 176.491 174.900 -0.199 0.000 1.124 195 G CA 0.391 45.420 45.100 -0.119 0.000 0.776 195 G HN 0.313 nan 8.290 nan 0.000 0.547 196 K N -0.681 119.551 120.400 -0.280 0.000 2.160 196 K HA -0.081 4.241 4.320 0.003 0.000 0.206 196 K C -0.148 176.132 176.600 -0.534 0.000 1.047 196 K CA 0.535 56.550 56.287 -0.454 0.000 0.930 196 K CB -0.161 31.932 32.500 -0.677 0.000 0.720 196 K HN 0.322 nan 8.250 nan 0.000 0.450 197 F N 1.239 121.082 119.950 -0.179 0.000 2.408 197 F HA 0.204 4.733 4.527 0.003 0.000 0.344 197 F C 0.249 175.933 175.800 -0.193 0.000 1.112 197 F CA -1.036 56.873 58.000 -0.150 0.000 1.096 197 F CB 1.104 40.047 39.000 -0.094 0.000 1.129 197 F HN -0.091 nan 8.300 nan 0.000 0.486 198 E N 4.087 124.316 120.200 0.048 0.000 2.299 198 E HA 0.434 4.786 4.350 0.003 0.000 0.272 198 E C -1.111 175.480 176.600 -0.014 0.000 1.043 198 E CA 0.035 56.431 56.400 -0.007 0.000 0.895 198 E CB 0.391 30.090 29.700 -0.001 0.000 1.011 198 E HN 0.570 nan 8.360 nan 0.000 0.432 199 I N 4.308 124.856 120.570 -0.036 0.000 2.607 199 I HA 0.094 4.266 4.170 0.003 0.000 0.290 199 I C -0.972 175.154 176.117 0.014 0.000 1.129 199 I CA -1.218 60.071 61.300 -0.018 0.000 1.042 199 I CB 1.903 39.884 38.000 -0.031 0.000 1.242 199 I HN 0.569 nan 8.210 nan 0.000 0.421 200 D N 3.522 123.932 120.400 0.017 0.000 2.358 200 D HA -0.052 4.590 4.640 0.003 0.000 0.258 200 D C 0.471 176.798 176.300 0.046 0.000 1.223 200 D CA -0.150 53.864 54.000 0.024 0.000 0.886 200 D CB 1.360 42.167 40.800 0.013 0.000 1.120 200 D HN 0.427 nan 8.370 nan 0.000 0.482 201 T N 1.903 116.489 114.554 0.053 0.000 4.219 201 T HA 0.089 4.441 4.350 0.003 0.000 0.263 201 T C 0.031 174.761 174.700 0.050 0.000 1.217 201 T CA 0.102 62.244 62.100 0.069 0.000 1.145 201 T CB -0.586 68.325 68.868 0.072 0.000 1.298 201 T HN 0.627 nan 8.240 nan 0.000 0.999 202 D N 1.472 121.900 120.400 0.046 0.000 1.555 202 D HA 0.002 4.644 4.640 0.003 0.000 0.725 202 D C 1.099 177.417 176.300 0.031 0.000 0.683 202 D CA 0.030 54.051 54.000 0.034 0.000 1.214 202 D CB -0.692 40.123 40.800 0.025 0.000 1.335 202 D HN 0.440 nan 8.370 nan 0.000 0.468 203 A N 1.652 124.490 122.820 0.029 0.000 2.416 203 A HA 0.268 4.590 4.320 0.003 0.000 0.252 203 A C 0.524 178.126 177.584 0.029 0.000 1.353 203 A CA 0.438 52.488 52.037 0.022 0.000 0.996 203 A CB -1.521 17.484 19.000 0.009 0.000 0.961 203 A HN 0.422 nan 8.150 nan 0.000 0.523 204 N N -1.924 116.801 118.700 0.042 0.000 2.702 204 N HA -0.201 4.541 4.740 0.003 0.000 0.261 204 N C 0.204 175.748 175.510 0.057 0.000 0.965 204 N CA 1.042 54.123 53.050 0.053 0.000 0.795 204 N CB -2.439 36.077 38.487 0.048 0.000 0.909 204 N HN 0.208 nan 8.380 nan 0.000 0.546 205 V N -0.508 119.444 119.914 0.064 0.000 2.307 205 V HA -0.108 4.014 4.120 0.003 0.000 0.245 205 V C -0.249 175.893 176.094 0.082 0.000 1.045 205 V CA 2.148 64.479 62.300 0.052 0.000 1.024 205 V CB -1.079 30.775 31.823 0.051 0.000 0.651 205 V HN 0.405 nan 8.190 nan 0.000 0.449 206 P HA -0.168 nan 4.420 nan 0.000 0.216 206 P C 1.782 179.170 177.300 0.146 0.000 1.150 206 P CA 1.266 64.441 63.100 0.125 0.000 0.837 206 P CB -0.155 31.574 31.700 0.049 0.000 0.786 207 R N 0.269 120.844 120.500 0.126 0.000 2.075 207 R HA -0.117 4.225 4.340 0.003 0.000 0.232 207 R C 1.310 177.727 176.300 0.196 0.000 1.126 207 R CA 1.711 57.911 56.100 0.165 0.000 0.963 207 R CB -1.020 29.350 30.300 0.117 0.000 0.858 207 R HN 0.106 nan 8.270 nan 0.000 0.435 208 D N 0.714 121.189 120.400 0.126 0.000 2.269 208 D HA -0.110 4.532 4.640 0.003 0.000 0.208 208 D C 1.845 178.219 176.300 0.124 0.000 0.963 208 D CA 0.428 54.487 54.000 0.099 0.000 0.864 208 D CB -0.040 40.780 40.800 0.033 0.000 0.936 208 D HN 0.216 nan 8.370 nan 0.000 0.505 209 L N -0.307 120.998 121.223 0.137 0.000 2.156 209 L HA -0.088 4.254 4.340 0.003 0.000 0.208 209 L C 2.046 179.101 176.870 0.308 0.000 1.095 209 L CA 0.681 55.616 54.840 0.158 0.000 0.770 209 L CB -0.045 42.052 42.059 0.063 0.000 0.914 209 L HN -0.053 nan 8.230 nan 0.000 0.439 210 F N 0.660 120.719 119.950 0.182 0.000 2.187 210 F HA -0.116 4.413 4.527 0.003 0.000 0.295 210 F C 2.219 178.099 175.800 0.134 0.000 1.091 210 F CA 1.364 59.474 58.000 0.182 0.000 1.308 210 F CB -0.219 38.870 39.000 0.149 0.000 1.030 210 F HN 0.038 nan 8.300 nan 0.000 0.487 211 E N -1.263 118.825 120.200 -0.187 0.000 2.338 211 E HA -0.220 4.131 4.350 0.003 0.000 0.197 211 E C 1.460 177.986 176.600 -0.123 0.000 1.007 211 E CA 1.078 57.299 56.400 -0.299 0.000 0.849 211 E CB -0.326 29.348 29.700 -0.044 0.000 0.774 211 E HN 0.657 nan 8.360 nan 0.000 0.506 212 Y N 0.410 120.649 120.300 -0.102 0.000 2.441 212 Y HA 0.020 4.572 4.550 0.004 0.000 0.288 212 Y C 2.077 177.970 175.900 -0.010 0.000 1.118 212 Y CA 0.996 59.087 58.100 -0.014 0.000 1.215 212 Y CB 0.305 38.783 38.460 0.030 0.000 1.118 212 Y HN -0.164 nan 8.280 nan 0.000 0.547 213 T N 1.433 115.985 114.554 -0.003 0.000 3.085 213 T HA -0.051 4.301 4.350 0.003 0.000 0.263 213 T C 1.602 176.186 174.700 -0.194 0.000 1.127 213 T CA 0.919 62.993 62.100 -0.043 0.000 1.103 213 T CB -0.208 68.805 68.868 0.242 0.000 0.921 213 T HN 0.231 nan 8.240 nan 0.000 0.510 214 L N 1.360 122.395 121.223 -0.313 0.000 2.131 214 L HA 0.296 4.638 4.340 0.003 0.000 0.206 214 L C 2.432 179.097 176.870 -0.341 0.000 1.087 214 L CA 1.331 55.944 54.840 -0.379 0.000 0.767 214 L CB -0.828 40.874 42.059 -0.594 0.000 0.917 214 L HN 0.184 nan 8.230 nan 0.000 0.441 215 A N -0.672 121.919 122.820 -0.382 0.000 1.878 215 A HA -0.127 4.195 4.320 0.003 0.000 0.213 215 A C 2.096 179.401 177.584 -0.465 0.000 1.192 215 A CA 1.502 53.253 52.037 -0.476 0.000 0.619 215 A CB -0.776 17.836 19.000 -0.647 0.000 0.837 215 A HN 0.566 nan 8.150 nan 0.000 0.446 216 N N -0.388 118.075 118.700 -0.395 0.000 2.058 216 N HA -0.168 4.574 4.740 0.003 0.000 0.191 216 N C 1.855 177.231 175.510 -0.223 0.000 1.037 216 N CA 1.421 54.321 53.050 -0.250 0.000 0.848 216 N CB -0.128 38.205 38.487 -0.256 0.000 1.021 216 N HN 0.321 nan 8.380 nan 0.000 0.422 217 Q N 0.202 119.863 119.800 -0.233 0.000 2.291 217 Q HA -0.087 4.255 4.340 0.003 0.000 0.206 217 Q C 1.860 177.691 176.000 -0.281 0.000 0.976 217 Q CA 1.053 56.713 55.803 -0.239 0.000 0.875 217 Q CB -0.132 28.467 28.738 -0.232 0.000 0.927 217 Q HN 0.576 nan 8.270 nan 0.000 0.450 218 M N -0.337 119.099 119.600 -0.274 0.000 2.098 218 M HA -0.122 4.360 4.480 0.003 0.000 0.262 218 M C 2.239 178.378 176.300 -0.267 0.000 1.072 218 M CA 1.011 56.151 55.300 -0.265 0.000 1.133 218 M CB -0.325 32.126 32.600 -0.248 0.000 1.344 218 M HN 0.209 nan 8.290 nan 0.000 0.414 219 L N -0.116 120.959 121.223 -0.246 0.000 2.046 219 L HA -0.196 4.146 4.340 0.003 0.000 0.208 219 L C 2.223 178.976 176.870 -0.196 0.000 1.077 219 L CA 1.535 56.262 54.840 -0.189 0.000 0.747 219 L CB -0.456 41.526 42.059 -0.128 0.000 0.896 219 L HN 0.246 nan 8.230 nan 0.000 0.432 220 T N 0.056 114.480 114.554 -0.216 0.000 2.788 220 T HA -0.134 4.218 4.350 0.003 0.000 0.268 220 T C 1.862 176.331 174.700 -0.386 0.000 1.044 220 T CA 1.269 63.226 62.100 -0.238 0.000 1.139 220 T CB -0.343 68.394 68.868 -0.219 0.000 0.867 220 T HN 0.590 nan 8.240 nan 0.000 0.454 221 A N 0.981 123.495 122.820 -0.510 0.000 1.929 221 A HA 0.075 4.397 4.320 0.003 0.000 0.216 221 A C 2.297 179.599 177.584 -0.470 0.000 1.176 221 A CA 1.125 52.703 52.037 -0.765 0.000 0.628 221 A CB -0.534 18.064 19.000 -0.670 0.000 0.816 221 A HN 0.435 nan 8.150 nan 0.000 0.444 222 M N -0.535 118.822 119.600 -0.405 0.000 2.099 222 M HA -0.083 4.398 4.480 0.003 0.000 0.262 222 M C 2.571 178.611 176.300 -0.432 0.000 1.067 222 M CA 1.298 56.272 55.300 -0.544 0.000 1.124 222 M CB -0.419 31.945 32.600 -0.393 0.000 1.353 222 M HN 0.458 nan 8.290 nan 0.000 0.410 223 A N 0.492 123.178 122.820 -0.224 0.000 1.873 223 A HA -0.249 4.073 4.320 0.003 0.000 0.218 223 A C 2.000 179.538 177.584 -0.076 0.000 1.193 223 A CA 1.878 53.857 52.037 -0.097 0.000 0.629 223 A CB -0.846 18.110 19.000 -0.072 0.000 0.826 223 A HN 0.620 nan 8.150 nan 0.000 0.447 224 Q N -0.956 118.780 119.800 -0.106 0.000 2.230 224 Q HA -0.002 4.340 4.340 0.003 0.000 0.202 224 Q C 2.128 178.133 176.000 0.008 0.000 0.963 224 Q CA 0.808 56.599 55.803 -0.019 0.000 0.866 224 Q CB -0.304 28.447 28.738 0.020 0.000 0.931 224 Q HN 0.673 nan 8.270 nan 0.000 0.452 225 G N 0.202 108.943 108.800 -0.098 0.000 2.394 225 G HA2 -0.205 3.757 3.960 0.003 0.000 0.215 225 G HA3 -0.205 3.757 3.960 0.003 0.000 0.215 225 G C 0.745 175.604 174.900 -0.069 0.000 1.165 225 G CA 0.394 45.419 45.100 -0.124 0.000 0.784 225 G HN 0.266 nan 8.290 nan 0.000 0.535 226 Y N 0.821 121.114 120.300 -0.011 0.000 2.490 226 Y HA 0.482 5.033 4.550 0.002 0.000 0.281 226 Y C 2.523 178.413 175.900 -0.016 0.000 1.174 226 Y CA -0.580 57.506 58.100 -0.022 0.000 1.295 226 Y CB -0.302 38.147 38.460 -0.018 0.000 1.062 226 Y HN 0.273 nan 8.280 nan 0.000 0.522 227 A N -0.174 122.712 122.820 0.110 0.000 1.924 227 A HA 0.227 4.549 4.320 0.003 0.000 0.211 227 A C 2.365 179.983 177.584 0.056 0.000 1.198 227 A CA 0.969 53.049 52.037 0.072 0.000 0.657 227 A CB -0.807 18.224 19.000 0.051 0.000 0.852 227 A HN 0.255 nan 8.150 nan 0.000 0.454 228 A N -0.072 122.780 122.820 0.054 0.000 2.070 228 A HA -0.132 4.190 4.320 0.003 0.000 0.220 228 A C 1.924 179.496 177.584 -0.019 0.000 1.159 228 A CA 1.734 53.799 52.037 0.047 0.000 0.656 228 A CB -0.394 18.656 19.000 0.084 0.000 0.800 228 A HN 0.687 nan 8.150 nan 0.000 0.453 229 E N -0.493 119.698 120.200 -0.016 0.000 2.033 229 E HA -0.133 4.219 4.350 0.003 0.000 0.189 229 E C 1.657 178.247 176.600 -0.017 0.000 0.979 229 E CA 0.991 57.362 56.400 -0.048 0.000 0.802 229 E CB -0.184 29.526 29.700 0.017 0.000 0.763 229 E HN 0.400 nan 8.360 nan 0.000 0.449 230 I N 1.111 121.691 120.570 0.017 0.000 2.264 230 I HA -0.242 3.930 4.170 0.003 0.000 0.248 230 I C 2.485 178.609 176.117 0.011 0.000 1.111 230 I CA 1.235 62.542 61.300 0.013 0.000 1.382 230 I CB -0.569 37.445 38.000 0.023 0.000 1.060 230 I HN 0.088 nan 8.210 nan 0.000 0.418 231 S N -0.455 115.256 115.700 0.018 0.000 2.481 231 S HA 0.010 4.482 4.470 0.003 0.000 0.231 231 S C 2.025 176.637 174.600 0.021 0.000 0.996 231 S CA 1.005 59.220 58.200 0.025 0.000 0.942 231 S CB -0.133 63.091 63.200 0.040 0.000 0.768 231 S HN 0.452 nan 8.310 nan 0.000 0.520 232 A N 0.760 123.578 122.820 -0.003 0.000 2.115 232 A HA 0.312 4.634 4.320 0.003 0.000 0.211 232 A C 2.008 179.583 177.584 -0.015 0.000 1.169 232 A CA 0.350 52.377 52.037 -0.017 0.000 0.787 232 A CB -0.331 18.607 19.000 -0.102 0.000 0.858 232 A HN 0.526 nan 8.150 nan 0.000 0.474 233 R N -0.287 120.205 120.500 -0.013 0.000 2.093 233 R HA -0.028 4.314 4.340 0.003 0.000 0.224 233 R C 2.351 178.652 176.300 0.000 0.000 1.101 233 R CA 0.953 57.049 56.100 -0.007 0.000 0.979 233 R CB -0.246 30.050 30.300 -0.007 0.000 0.877 233 R HN 0.337 nan 8.270 nan 0.000 0.441 234 R N 1.139 121.642 120.500 0.004 0.000 2.083 234 R HA -0.176 4.166 4.340 0.003 0.000 0.237 234 R C 1.718 178.025 176.300 0.010 0.000 1.137 234 R CA 2.190 58.295 56.100 0.007 0.000 0.951 234 R CB -0.837 29.469 30.300 0.010 0.000 0.851 234 R HN 0.272 nan 8.270 nan 0.000 0.434 235 N N 0.458 119.167 118.700 0.016 0.000 2.104 235 N HA -0.137 4.605 4.740 0.003 0.000 0.190 235 N C 1.603 177.124 175.510 0.018 0.000 1.024 235 N CA 2.230 55.292 53.050 0.021 0.000 0.853 235 N CB -0.343 38.163 38.487 0.033 0.000 1.008 235 N HN 0.292 nan 8.380 nan 0.000 0.424 236 A N -0.075 122.754 122.820 0.014 0.000 1.972 236 A HA -0.022 4.300 4.320 0.003 0.000 0.219 236 A C 2.124 179.712 177.584 0.007 0.000 1.169 236 A CA 1.291 53.335 52.037 0.011 0.000 0.635 236 A CB -0.353 18.651 19.000 0.006 0.000 0.810 236 A HN 0.454 nan 8.150 nan 0.000 0.446 237 M N -1.531 118.072 119.600 0.005 0.000 2.371 237 M HA 0.053 4.535 4.480 0.003 0.000 0.246 237 M C 1.243 177.545 176.300 0.002 0.000 1.103 237 M CA 0.487 55.788 55.300 0.001 0.000 1.010 237 M CB 0.245 32.844 32.600 -0.003 0.000 1.457 237 M HN 0.400 nan 8.290 nan 0.000 0.486 238 D N 0.881 121.285 120.400 0.006 0.000 2.162 238 D HA -0.123 4.519 4.640 0.003 0.000 0.203 238 D C 1.574 177.879 176.300 0.008 0.000 0.967 238 D CA 1.253 55.257 54.000 0.007 0.000 0.840 238 D CB 0.134 40.940 40.800 0.010 0.000 0.972 238 D HN 0.112 nan 8.370 nan 0.000 0.482 239 N N -0.635 118.070 118.700 0.010 0.000 2.409 239 N HA 0.055 4.797 4.740 0.003 0.000 0.179 239 N C 1.336 176.850 175.510 0.007 0.000 1.032 239 N CA 0.991 54.047 53.050 0.010 0.000 0.898 239 N CB -0.020 38.475 38.487 0.014 0.000 0.971 239 N HN 0.207 nan 8.380 nan 0.000 0.441 240 A N -0.336 122.486 122.820 0.004 0.000 1.874 240 A HA -0.045 4.277 4.320 0.003 0.000 0.214 240 A C 2.276 179.857 177.584 -0.004 0.000 1.189 240 A CA 1.593 53.630 52.037 -0.001 0.000 0.615 240 A CB -0.994 18.003 19.000 -0.004 0.000 0.830 240 A HN 0.424 nan 8.150 nan 0.000 0.443 241 S N -0.167 115.531 115.700 -0.003 0.000 2.382 241 S HA -0.176 4.296 4.470 0.003 0.000 0.228 241 S C 1.986 176.586 174.600 -0.001 0.000 1.027 241 S CA 1.538 59.736 58.200 -0.004 0.000 0.991 241 S CB -0.273 62.925 63.200 -0.003 0.000 0.823 241 S HN 0.426 nan 8.310 nan 0.000 0.469 242 K N 1.712 122.114 120.400 0.003 0.000 2.097 242 K HA 0.018 4.340 4.320 0.003 0.000 0.205 242 K C 1.415 178.019 176.600 0.007 0.000 1.050 242 K CA 1.157 57.447 56.287 0.006 0.000 0.938 242 K CB -0.611 31.894 32.500 0.008 0.000 0.718 242 K HN 0.341 nan 8.250 nan 0.000 0.442 243 N N 0.818 119.521 118.700 0.006 0.000 2.396 243 N HA -0.064 4.678 4.740 0.003 0.000 0.180 243 N C 1.407 176.917 175.510 0.001 0.000 1.028 243 N CA 0.979 54.032 53.050 0.006 0.000 0.893 243 N CB -0.075 38.415 38.487 0.005 0.000 0.967 243 N HN 0.230 nan 8.380 nan 0.000 0.440 244 A N 0.070 122.887 122.820 -0.005 0.000 2.119 244 A HA 0.184 4.506 4.320 0.003 0.000 0.216 244 A C 2.206 179.787 177.584 -0.005 0.000 1.152 244 A CA 1.210 53.239 52.037 -0.014 0.000 0.708 244 A CB -0.583 18.406 19.000 -0.019 0.000 0.805 244 A HN 0.307 nan 8.150 nan 0.000 0.460 245 G N -0.055 108.747 108.800 0.004 0.000 2.396 245 G HA2 -0.110 3.852 3.960 0.003 0.000 0.214 245 G HA3 -0.110 3.852 3.960 0.003 0.000 0.214 245 G C 0.570 175.484 174.900 0.025 0.000 1.166 245 G CA 0.839 45.946 45.100 0.011 0.000 0.793 245 G HN 0.464 nan 8.290 nan 0.000 0.533 246 D N 0.083 120.500 120.400 0.028 0.000 2.490 246 D HA 0.184 4.826 4.640 0.003 0.000 0.255 246 D C 1.595 177.937 176.300 0.071 0.000 1.248 246 D CA 0.361 54.388 54.000 0.046 0.000 0.887 246 D CB 0.320 41.144 40.800 0.040 0.000 0.978 246 D HN 0.166 nan 8.370 nan 0.000 0.491 247 M N -1.243 118.393 119.600 0.061 0.000 2.102 247 M HA 0.147 4.629 4.480 0.003 0.000 0.199 247 M C 1.880 178.223 176.300 0.073 0.000 1.558 247 M CA 0.330 55.669 55.300 0.065 0.000 0.982 247 M CB -0.587 31.988 32.600 -0.041 0.000 1.521 247 M HN 0.061 nan 8.290 nan 0.000 0.571 248 I N -0.819 119.766 120.570 0.025 0.000 2.335 248 I HA -0.206 3.966 4.170 0.003 0.000 0.251 248 I C 1.290 177.438 176.117 0.052 0.000 1.129 248 I CA 2.016 63.329 61.300 0.021 0.000 1.402 248 I CB -0.687 37.311 38.000 -0.003 0.000 1.069 248 I HN 0.348 nan 8.210 nan 0.000 0.424 249 N N 0.329 119.066 118.700 0.061 0.000 2.415 249 N HA 0.049 4.791 4.740 0.003 0.000 0.174 249 N C 1.948 177.508 175.510 0.084 0.000 1.048 249 N CA 0.034 53.120 53.050 0.060 0.000 0.895 249 N CB 0.072 38.583 38.487 0.040 0.000 1.036 249 N HN 0.277 nan 8.380 nan 0.000 0.449 250 R N 0.053 120.625 120.500 0.120 0.000 2.062 250 R HA -0.066 4.276 4.340 0.003 0.000 0.231 250 R C 1.129 177.505 176.300 0.126 0.000 1.136 250 R CA 1.410 57.584 56.100 0.124 0.000 0.948 250 R CB -0.179 30.225 30.300 0.173 0.000 0.845 250 R HN 0.234 nan 8.270 nan 0.000 0.430 251 Y N 0.235 120.551 120.300 0.027 0.000 2.509 251 Y HA -0.019 4.532 4.550 0.002 0.000 0.293 251 Y C 2.616 178.557 175.900 0.067 0.000 1.133 251 Y CA 1.063 59.189 58.100 0.043 0.000 1.283 251 Y CB -0.163 38.318 38.460 0.035 0.000 1.001 251 Y HN 0.150 nan 8.280 nan 0.000 0.555 252 S N -0.042 115.766 115.700 0.180 0.000 2.356 252 S HA -0.137 4.335 4.470 0.003 0.000 0.223 252 S C 1.989 176.674 174.600 0.142 0.000 1.032 252 S CA 1.315 59.590 58.200 0.125 0.000 1.005 252 S CB -0.293 62.946 63.200 0.066 0.000 0.867 252 S HN 0.303 nan 8.310 nan 0.000 0.449 253 I N 1.503 122.128 120.570 0.091 0.000 2.286 253 I HA -0.105 4.067 4.170 0.003 0.000 0.248 253 I C 2.316 178.462 176.117 0.048 0.000 1.115 253 I CA 1.052 62.388 61.300 0.061 0.000 1.392 253 I CB -1.350 36.665 38.000 0.025 0.000 1.065 253 I HN 0.368 nan 8.210 nan 0.000 0.418 254 L N -0.493 120.745 121.223 0.026 0.000 2.217 254 L HA -0.232 4.110 4.340 0.003 0.000 0.211 254 L C 2.687 179.583 176.870 0.043 0.000 1.107 254 L CA 0.953 55.778 54.840 -0.024 0.000 0.783 254 L CB -0.364 41.599 42.059 -0.161 0.000 0.919 254 L HN 0.161 nan 8.230 nan 0.000 0.442 255 Y N 0.396 120.699 120.300 0.005 0.000 2.163 255 Y HA -0.262 4.290 4.550 0.003 0.000 0.288 255 Y C 2.382 178.286 175.900 0.007 0.000 1.136 255 Y CA 1.935 60.047 58.100 0.020 0.000 1.147 255 Y CB -0.162 38.321 38.460 0.039 0.000 0.987 255 Y HN 0.247 nan 8.280 nan 0.000 0.509 256 N N 0.650 119.413 118.700 0.105 0.000 2.142 256 N HA -0.190 4.552 4.740 0.003 0.000 0.186 256 N C 1.975 177.441 175.510 -0.074 0.000 1.023 256 N CA 1.440 54.491 53.050 0.002 0.000 0.852 256 N CB -0.572 37.972 38.487 0.094 0.000 0.998 256 N HN 0.396 nan 8.380 nan 0.000 0.424 257 R N 0.513 120.986 120.500 -0.044 0.000 2.200 257 R HA -0.060 4.282 4.340 0.003 0.000 0.234 257 R C 1.027 177.275 176.300 -0.086 0.000 1.127 257 R CA 1.332 57.400 56.100 -0.054 0.000 0.989 257 R CB 0.041 30.315 30.300 -0.044 0.000 0.869 257 R HN 0.173 nan 8.270 nan 0.000 0.459 258 T N -0.714 113.759 114.554 -0.136 0.000 3.039 258 T HA 0.058 4.410 4.350 0.003 0.000 0.250 258 T C 1.589 176.163 174.700 -0.210 0.000 1.052 258 T CA 0.275 62.279 62.100 -0.159 0.000 1.125 258 T CB 0.056 68.825 68.868 -0.165 0.000 0.908 258 T HN 0.257 nan 8.240 nan 0.000 0.473 259 R N 1.248 121.561 120.500 -0.312 0.000 2.066 259 R HA -0.031 4.311 4.340 0.003 0.000 0.232 259 R C 2.323 178.539 176.300 -0.141 0.000 1.131 259 R CA 1.296 57.224 56.100 -0.287 0.000 0.955 259 R CB -0.068 30.009 30.300 -0.372 0.000 0.851 259 R HN 0.418 nan 8.270 nan 0.000 0.432 260 Q N -0.461 119.276 119.800 -0.104 0.000 2.124 260 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 260 Q C 1.961 177.928 176.000 -0.056 0.000 0.977 260 Q CA 1.558 57.325 55.803 -0.060 0.000 0.850 260 Q CB -0.024 28.689 28.738 -0.042 0.000 0.901 260 Q HN 0.402 nan 8.270 nan 0.000 0.429 261 A N 0.064 122.844 122.820 -0.066 0.000 2.067 261 A HA -0.027 4.295 4.320 0.003 0.000 0.217 261 A C 2.172 179.724 177.584 -0.053 0.000 1.156 261 A CA 0.582 52.587 52.037 -0.053 0.000 0.683 261 A CB -0.092 18.876 19.000 -0.053 0.000 0.808 261 A HN 0.178 nan 8.150 nan 0.000 0.455 262 V N 0.128 120.001 119.914 -0.068 0.000 2.407 262 V HA -0.169 3.953 4.120 0.003 0.000 0.245 262 V C 2.331 178.399 176.094 -0.043 0.000 1.041 262 V CA 1.725 63.990 62.300 -0.059 0.000 1.040 262 V CB -0.455 31.321 31.823 -0.077 0.000 0.671 262 V HN 0.586 nan 8.190 nan 0.000 0.455 263 I N -0.251 120.293 120.570 -0.043 0.000 2.315 263 I HA -0.188 3.984 4.170 0.003 0.000 0.248 263 I C 2.452 178.556 176.117 -0.023 0.000 1.117 263 I CA 1.563 62.845 61.300 -0.029 0.000 1.404 263 I CB -0.677 37.307 38.000 -0.026 0.000 1.071 263 I HN 0.294 nan 8.210 nan 0.000 0.419 264 T N 0.782 115.321 114.554 -0.025 0.000 2.732 264 T HA -0.091 4.261 4.350 0.003 0.000 0.261 264 T C 1.724 176.413 174.700 -0.019 0.000 1.040 264 T CA 1.399 63.487 62.100 -0.020 0.000 1.145 264 T CB -0.256 68.599 68.868 -0.021 0.000 0.866 264 T HN 0.257 nan 8.240 nan 0.000 0.427 265 N N 1.145 119.832 118.700 -0.022 0.000 2.223 265 N HA -0.079 4.663 4.740 0.003 0.000 0.185 265 N C 1.737 177.237 175.510 -0.016 0.000 1.016 265 N CA 0.776 53.814 53.050 -0.019 0.000 0.863 265 N CB -0.293 38.181 38.487 -0.022 0.000 0.983 265 N HN 0.569 nan 8.380 nan 0.000 0.429 266 E N -0.252 119.938 120.200 -0.018 0.000 2.274 266 E HA -0.094 4.258 4.350 0.003 0.000 0.194 266 E C 1.398 177.992 176.600 -0.011 0.000 0.996 266 E CA 0.393 56.785 56.400 -0.014 0.000 0.840 266 E CB 0.103 29.794 29.700 -0.015 0.000 0.772 266 E HN 0.121 nan 8.360 nan 0.000 0.491 267 L N -0.264 120.952 121.223 -0.012 0.000 2.354 267 L HA 0.047 4.389 4.340 0.003 0.000 0.212 267 L C 1.919 178.784 176.870 -0.008 0.000 1.091 267 L CA 0.692 55.527 54.840 -0.009 0.000 0.828 267 L CB 0.130 42.183 42.059 -0.009 0.000 0.973 267 L HN -0.038 nan 8.230 nan 0.000 0.461 268 V N 0.048 119.956 119.914 -0.010 0.000 2.295 268 V HA -0.266 3.856 4.120 0.003 0.000 0.246 268 V C 2.128 178.218 176.094 -0.007 0.000 1.049 268 V CA 1.988 64.283 62.300 -0.009 0.000 1.024 268 V CB -0.634 31.183 31.823 -0.010 0.000 0.648 268 V HN 0.402 nan 8.190 nan 0.000 0.447 269 D N -0.038 120.357 120.400 -0.008 0.000 2.182 269 D HA -0.137 4.504 4.640 0.003 0.000 0.201 269 D C 2.014 178.311 176.300 -0.005 0.000 0.986 269 D CA 1.100 55.096 54.000 -0.006 0.000 0.847 269 D CB -0.146 40.650 40.800 -0.007 0.000 0.942 269 D HN 0.304 nan 8.370 nan 0.000 0.467 270 I N 0.762 121.329 120.570 -0.005 0.000 2.233 270 I HA -0.167 4.005 4.170 0.003 0.000 0.243 270 I C 2.256 178.371 176.117 -0.004 0.000 1.093 270 I CA 0.660 61.958 61.300 -0.004 0.000 1.380 270 I CB -0.838 37.159 38.000 -0.004 0.000 1.067 270 I HN 0.015 nan 8.210 nan 0.000 0.413 271 I N 0.918 121.485 120.570 -0.005 0.000 2.315 271 I HA -0.192 3.980 4.170 0.003 0.000 0.248 271 I C 2.530 178.645 176.117 -0.004 0.000 1.117 271 I CA 1.325 62.622 61.300 -0.004 0.000 1.404 271 I CB -1.902 36.095 38.000 -0.005 0.000 1.071 271 I HN 0.205 nan 8.210 nan 0.000 0.419 272 T N 0.915 115.466 114.554 -0.004 0.000 2.777 272 T HA -0.073 4.279 4.350 0.003 0.000 0.266 272 T C 1.758 176.456 174.700 -0.004 0.000 1.040 272 T CA 1.510 63.607 62.100 -0.004 0.000 1.141 272 T CB -0.598 68.267 68.868 -0.005 0.000 0.868 272 T HN 0.525 nan 8.240 nan 0.000 0.444 273 G N 0.013 108.811 108.800 -0.004 0.000 3.026 273 G HA2 0.349 4.311 3.960 0.003 0.000 0.208 273 G HA3 0.349 4.311 3.960 0.003 0.000 0.208 273 G C 1.190 176.088 174.900 -0.003 0.000 1.169 273 G CA 0.505 45.603 45.100 -0.003 0.000 0.788 273 G HN 0.544 nan 8.290 nan 0.000 0.533 274 A N 0.500 123.319 122.820 -0.003 0.000 2.252 274 A HA 0.283 4.605 4.320 0.003 0.000 0.213 274 A C 2.429 180.012 177.584 -0.002 0.000 1.188 274 A CA 1.218 53.254 52.037 -0.002 0.000 0.863 274 A CB -0.065 18.934 19.000 -0.002 0.000 0.893 274 A HN 0.434 nan 8.150 nan 0.000 0.495 275 S N 0.578 116.276 115.700 -0.002 0.000 2.414 275 S HA 0.051 4.523 4.470 0.003 0.000 0.227 275 S C 1.144 175.743 174.600 -0.002 0.000 1.022 275 S CA 0.829 59.027 58.200 -0.002 0.000 0.958 275 S CB -1.016 62.183 63.200 -0.002 0.000 0.797 275 S HN 1.881 nan 8.310 nan 0.000 0.493 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.472 4.470 0.003 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517