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 1qnw_1_D DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSKP TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.603 174.600 0.005 0.000 1.055 3 S CA 0.000 58.203 58.200 0.005 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 D N 2.917 123.316 120.400 -0.002 0.000 2.795 4 D HA 0.132 4.772 4.640 0.000 0.000 0.221 4 D C 0.374 176.676 176.300 0.003 0.000 1.108 4 D CA 0.368 54.364 54.000 -0.007 0.000 0.832 4 D CB 0.433 41.218 40.800 -0.025 0.000 1.183 4 D HN 0.395 nan 8.370 nan 0.000 0.503 5 D N 0.627 121.033 120.400 0.009 0.000 2.106 5 D HA -0.099 4.541 4.640 0.000 0.000 0.191 5 D C 0.756 177.082 176.300 0.042 0.000 0.997 5 D CA 1.100 55.117 54.000 0.029 0.000 0.834 5 D CB 0.067 40.886 40.800 0.031 0.000 0.956 5 D HN 0.238 nan 8.370 nan 0.000 0.448 6 L N -1.524 119.714 121.223 0.024 0.000 2.466 6 L HA 0.519 4.859 4.340 0.000 0.000 0.258 6 L C -1.564 175.263 176.870 -0.072 0.000 0.973 6 L CA -0.467 54.394 54.840 0.035 0.000 0.826 6 L CB 2.537 44.672 42.059 0.126 0.000 1.372 6 L HN -0.185 nan 8.230 nan 0.000 0.409 7 S N 3.318 118.964 115.700 -0.090 0.000 2.616 7 S HA 0.751 5.221 4.470 0.000 0.000 0.276 7 S C -1.485 172.995 174.600 -0.201 0.000 1.159 7 S CA -0.480 57.565 58.200 -0.258 0.000 1.000 7 S CB 0.327 63.439 63.200 -0.147 0.000 1.117 7 S HN 0.694 nan 8.310 nan 0.000 0.464 8 F N 2.493 122.161 119.950 -0.469 0.000 2.603 8 F HA 0.887 5.414 4.527 0.000 0.000 0.317 8 F C -0.752 174.671 175.800 -0.628 0.000 1.066 8 F CA -1.041 56.616 58.000 -0.571 0.000 0.941 8 F CB 1.341 39.854 39.000 -0.811 0.000 1.291 8 F HN 0.516 nan 8.300 nan 0.000 0.472 9 N N 1.134 119.646 118.700 -0.313 0.000 2.425 9 N HA 0.544 5.284 4.740 0.000 0.000 0.289 9 N C -2.367 172.965 175.510 -0.297 0.000 1.074 9 N CA -0.444 52.485 53.050 -0.202 0.000 0.905 9 N CB 1.232 39.775 38.487 0.093 0.000 1.586 9 N HN 0.549 nan 8.380 nan 0.000 0.490 10 F N 1.994 122.014 119.950 0.115 0.000 2.366 10 F HA 0.361 4.888 4.527 0.000 0.000 0.366 10 F C 0.891 176.637 175.800 -0.091 0.000 1.096 10 F CA -0.986 56.974 58.000 -0.066 0.000 1.060 10 F CB 1.462 40.292 39.000 -0.283 0.000 1.282 10 F HN 0.479 nan 8.300 nan 0.000 0.450 11 D N 1.495 121.959 120.400 0.105 0.000 2.269 11 D HA -0.051 4.589 4.640 0.000 0.000 0.208 11 D C 0.768 177.089 176.300 0.035 0.000 0.963 11 D CA 1.193 55.238 54.000 0.075 0.000 0.864 11 D CB 0.599 41.437 40.800 0.064 0.000 0.936 11 D HN 0.449 nan 8.370 nan 0.000 0.505 12 K N -1.074 119.296 120.400 -0.051 0.000 2.615 12 K HA 0.309 4.629 4.320 0.000 0.000 0.291 12 K C -1.706 174.744 176.600 -0.250 0.000 1.017 12 K CA -0.598 55.654 56.287 -0.060 0.000 0.882 12 K CB 1.097 33.631 32.500 0.057 0.000 1.522 12 K HN -0.289 nan 8.250 nan 0.000 0.412 13 F N 0.779 120.807 119.950 0.130 0.000 2.523 13 F HA 0.544 5.071 4.527 0.000 0.000 0.329 13 F C -0.114 175.728 175.800 0.069 0.000 1.061 13 F CA -0.753 57.289 58.000 0.072 0.000 0.967 13 F CB 1.991 41.033 39.000 0.070 0.000 1.218 13 F HN 0.190 nan 8.300 nan 0.000 0.480 14 V N -0.238 119.821 119.914 0.242 0.000 2.680 14 V HA 0.636 4.757 4.120 0.000 0.000 0.309 14 V C -2.756 173.419 176.094 0.135 0.000 1.052 14 V CA -2.872 59.520 62.300 0.153 0.000 0.908 14 V CB 1.485 33.373 31.823 0.110 0.000 1.001 14 V HN 0.524 nan 8.190 nan 0.000 0.431 15 P HA 0.057 nan 4.420 nan 0.000 0.261 15 P C -0.181 177.122 177.300 0.005 0.000 1.183 15 P CA 0.721 63.828 63.100 0.011 0.000 0.761 15 P CB -0.158 31.540 31.700 -0.003 0.000 0.785 16 N N -0.251 118.410 118.700 -0.064 0.000 2.708 16 N HA -0.206 4.534 4.740 0.000 0.000 0.255 16 N C -0.097 175.490 175.510 0.129 0.000 1.046 16 N CA 0.456 53.495 53.050 -0.018 0.000 0.715 16 N CB -1.320 37.149 38.487 -0.031 0.000 0.895 16 N HN 0.606 nan 8.380 nan 0.000 0.545 17 Q N 0.629 120.586 119.800 0.261 0.000 2.286 17 Q HA 0.104 4.444 4.340 0.000 0.000 0.267 17 Q C 0.769 176.885 176.000 0.192 0.000 1.028 17 Q CA -0.123 55.808 55.803 0.215 0.000 0.901 17 Q CB 0.680 29.552 28.738 0.225 0.000 1.183 17 Q HN 0.171 nan 8.270 nan 0.000 0.392 18 K N 1.732 122.193 120.400 0.101 0.000 2.365 18 K HA -0.098 4.222 4.320 0.000 0.000 0.199 18 K C 0.765 177.356 176.600 -0.013 0.000 1.045 18 K CA 0.904 57.224 56.287 0.054 0.000 0.962 18 K CB 0.167 32.687 32.500 0.034 0.000 0.759 18 K HN 0.623 nan 8.250 nan 0.000 0.469 19 N N 0.043 118.729 118.700 -0.024 0.000 2.268 19 N HA 0.001 4.741 4.740 0.000 0.000 0.204 19 N C -0.493 174.909 175.510 -0.179 0.000 1.124 19 N CA 0.133 53.117 53.050 -0.109 0.000 0.838 19 N CB 0.322 38.817 38.487 0.014 0.000 0.994 19 N HN -0.067 nan 8.380 nan 0.000 0.489 20 I N 1.267 121.722 120.570 -0.192 0.000 2.465 20 I HA 0.386 4.556 4.170 0.000 0.000 0.291 20 I C -0.212 175.593 176.117 -0.519 0.000 1.014 20 I CA -0.984 60.093 61.300 -0.372 0.000 1.093 20 I CB 1.986 39.646 38.000 -0.565 0.000 1.267 20 I HN -0.068 nan 8.210 nan 0.000 0.431 21 I N 6.082 126.386 120.570 -0.443 0.000 2.304 21 I HA 0.252 4.422 4.170 0.000 0.000 0.291 21 I C -0.640 175.252 176.117 -0.375 0.000 1.018 21 I CA -0.377 60.746 61.300 -0.295 0.000 1.260 21 I CB 0.509 38.409 38.000 -0.166 0.000 1.390 21 I HN 0.260 nan 8.210 nan 0.000 0.475 22 F N 5.155 125.095 119.950 -0.017 0.000 2.410 22 F HA 0.431 4.958 4.527 0.000 0.000 0.349 22 F C 0.431 176.225 175.800 -0.010 0.000 1.117 22 F CA -0.388 57.603 58.000 -0.014 0.000 1.104 22 F CB 0.899 39.887 39.000 -0.019 0.000 1.122 22 F HN 0.392 nan 8.300 nan 0.000 0.483 23 Q N 1.613 121.500 119.800 0.146 0.000 2.375 23 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 23 Q C 0.476 176.523 176.000 0.079 0.000 1.074 23 Q CA -0.536 55.317 55.803 0.083 0.000 0.808 23 Q CB 2.502 31.264 28.738 0.039 0.000 1.327 23 Q HN 0.910 nan 8.270 nan 0.000 0.441 24 G N 2.252 111.084 108.800 0.053 0.000 2.531 24 G HA2 -0.303 3.657 3.960 0.000 0.000 0.274 24 G HA3 -0.303 3.657 3.960 0.000 0.000 0.274 24 G C -0.094 174.836 174.900 0.050 0.000 1.159 24 G CA 0.298 45.423 45.100 0.042 0.000 0.969 24 G HN 0.723 nan 8.290 nan 0.000 0.554 25 D N 1.957 122.389 120.400 0.053 0.000 2.339 25 D HA 0.453 5.093 4.640 0.000 0.000 0.217 25 D C 1.451 177.786 176.300 0.059 0.000 1.050 25 D CA 0.891 54.920 54.000 0.050 0.000 0.856 25 D CB -0.100 40.734 40.800 0.057 0.000 0.922 25 D HN 0.864 nan 8.370 nan 0.000 0.518 26 A N 0.974 123.854 122.820 0.099 0.000 2.498 26 A HA 0.449 4.769 4.320 0.000 0.000 0.239 26 A C 0.723 178.371 177.584 0.106 0.000 1.068 26 A CA 0.122 52.248 52.037 0.148 0.000 0.766 26 A CB 0.251 19.387 19.000 0.226 0.000 1.003 26 A HN 0.187 nan 8.150 nan 0.000 0.497 27 S N -0.117 115.595 115.700 0.020 0.000 2.636 27 S HA 0.522 4.992 4.470 0.000 0.000 0.266 27 S C -1.052 173.469 174.600 -0.132 0.000 1.147 27 S CA -0.080 57.947 58.200 -0.289 0.000 0.815 27 S CB 0.862 63.900 63.200 -0.269 0.000 1.119 27 S HN 2.095 nan 8.310 nan 0.000 0.470 28 V N 2.103 121.900 119.914 -0.195 0.000 2.448 28 V HA 0.795 4.915 4.120 0.000 0.000 0.295 28 V C 0.324 176.400 176.094 -0.031 0.000 1.025 28 V CA 0.309 62.582 62.300 -0.044 0.000 0.859 28 V CB 1.206 33.070 31.823 0.069 0.000 0.988 28 V HN 1.562 nan 8.190 nan 0.000 0.431 29 S N 3.929 119.635 115.700 0.011 0.000 2.617 29 S HA 0.127 4.597 4.470 0.000 0.000 0.259 29 S C 1.369 175.992 174.600 0.038 0.000 1.301 29 S CA 0.337 58.550 58.200 0.020 0.000 0.984 29 S CB 0.939 64.162 63.200 0.038 0.000 0.954 29 S HN 1.350 nan 8.310 nan 0.000 0.572 30 T N -2.511 112.062 114.554 0.032 0.000 3.035 30 T HA -0.039 4.311 4.350 0.000 0.000 0.268 30 T C 1.497 176.229 174.700 0.053 0.000 1.109 30 T CA 1.084 63.206 62.100 0.037 0.000 1.119 30 T CB -1.321 67.563 68.868 0.026 0.000 0.900 30 T HN 0.843 nan 8.240 nan 0.000 0.503 31 T N -1.650 112.941 114.554 0.062 0.000 3.129 31 T HA 0.452 4.802 4.350 0.000 0.000 0.251 31 T C 1.752 176.512 174.700 0.100 0.000 1.117 31 T CA 0.200 62.344 62.100 0.072 0.000 1.034 31 T CB -0.434 68.475 68.868 0.068 0.000 0.968 31 T HN 0.842 nan 8.240 nan 0.000 0.526 32 G N 0.770 109.641 108.800 0.119 0.000 2.137 32 G HA2 -0.171 3.789 3.960 0.000 0.000 0.237 32 G HA3 -0.171 3.789 3.960 0.000 0.000 0.237 32 G C 0.060 175.121 174.900 0.269 0.000 1.002 32 G CA 0.073 45.281 45.100 0.180 0.000 0.702 32 G HN 1.391 nan 8.290 nan 0.000 0.515 33 V N -0.806 119.226 119.914 0.197 0.000 2.581 33 V HA 0.862 4.982 4.120 0.000 0.000 0.303 33 V C 0.356 176.475 176.094 0.042 0.000 1.041 33 V CA -1.268 61.149 62.300 0.194 0.000 0.907 33 V CB 1.796 33.705 31.823 0.142 0.000 0.994 33 V HN 0.976 nan 8.190 nan 0.000 0.442 34 L N 5.735 126.856 121.223 -0.169 0.000 2.342 34 L HA 0.446 4.786 4.340 0.000 0.000 0.285 34 L C 0.294 177.066 176.870 -0.163 0.000 1.095 34 L CA 0.584 55.203 54.840 -0.368 0.000 0.843 34 L CB 0.386 41.867 42.059 -0.964 0.000 1.201 34 L HN 0.838 nan 8.230 nan 0.000 0.445 35 Q N 4.133 123.899 119.800 -0.057 0.000 2.441 35 Q HA 0.130 4.470 4.340 0.000 0.000 0.234 35 Q C 1.136 177.151 176.000 0.026 0.000 1.078 35 Q CA -0.059 55.749 55.803 0.009 0.000 0.907 35 Q CB 1.457 30.220 28.738 0.041 0.000 1.269 35 Q HN 0.787 nan 8.270 nan 0.000 0.502 36 V N 0.553 120.479 119.914 0.020 0.000 2.970 36 V HA -0.010 4.110 4.120 0.000 0.000 0.260 36 V C 0.574 176.720 176.094 0.086 0.000 1.100 36 V CA 1.205 63.530 62.300 0.042 0.000 1.122 36 V CB 0.560 32.386 31.823 0.005 0.000 0.721 36 V HN 0.506 nan 8.190 nan 0.000 0.483 37 T N 1.012 115.644 114.554 0.131 0.000 2.856 37 T HA 0.351 4.701 4.350 0.000 0.000 0.283 37 T C -0.527 174.273 174.700 0.166 0.000 1.008 37 T CA -0.596 61.608 62.100 0.173 0.000 0.997 37 T CB 1.644 70.708 68.868 0.327 0.000 0.992 37 T HN 0.549 nan 8.240 nan 0.000 0.454 38 K N 2.702 123.204 120.400 0.169 0.000 2.368 38 K HA 0.355 4.675 4.320 0.000 0.000 0.282 38 K C -0.224 176.534 176.600 0.265 0.000 1.035 38 K CA -0.456 55.928 56.287 0.161 0.000 0.973 38 K CB 0.265 32.832 32.500 0.111 0.000 0.957 38 K HN 0.413 nan 8.250 nan 0.000 0.474 39 V N 2.047 122.088 119.914 0.212 0.000 2.313 39 V HA 0.541 4.661 4.120 0.000 0.000 0.278 39 V C -0.700 175.432 176.094 0.063 0.000 1.017 39 V CA -0.355 62.101 62.300 0.260 0.000 0.823 39 V CB 0.776 32.766 31.823 0.277 0.000 1.010 39 V HN 0.766 nan 8.190 nan 0.000 0.443 40 S N 3.105 118.767 115.700 -0.062 0.000 2.599 40 S HA 0.866 5.336 4.470 0.000 0.000 0.287 40 S C 0.830 175.336 174.600 -0.156 0.000 1.105 40 S CA -0.187 57.962 58.200 -0.085 0.000 0.899 40 S CB 1.882 65.047 63.200 -0.057 0.000 1.100 40 S HN 1.335 nan 8.310 nan 0.000 0.482 41 K N 0.786 121.125 120.400 -0.101 0.000 1.970 41 K HA 0.098 4.418 4.320 0.000 0.000 0.225 41 K C -1.766 174.756 176.600 -0.131 0.000 1.045 41 K CA 1.587 57.813 56.287 -0.101 0.000 1.002 41 K CB -2.792 29.671 32.500 -0.062 0.000 0.743 41 K HN 0.745 nan 8.250 nan 0.000 0.445 42 P HA 0.184 nan 4.420 nan 0.000 0.276 42 P C -0.122 177.090 177.300 -0.147 0.000 1.253 42 P CA -0.041 62.996 63.100 -0.104 0.000 0.766 42 P CB 0.636 32.296 31.700 -0.067 0.000 0.845 43 T N 0.389 114.813 114.554 -0.217 0.000 2.748 43 T HA 0.451 4.801 4.350 0.000 0.000 0.304 43 T C 0.224 174.853 174.700 -0.119 0.000 1.041 43 T CA -0.160 61.762 62.100 -0.296 0.000 1.033 43 T CB 0.660 69.232 68.868 -0.493 0.000 0.995 43 T HN 0.503 nan 8.240 nan 0.000 0.536 44 T N -0.918 113.612 114.554 -0.040 0.000 2.775 44 T HA 0.393 4.743 4.350 0.000 0.000 0.320 44 T C -0.557 174.195 174.700 0.087 0.000 1.597 44 T CA -0.657 61.456 62.100 0.021 0.000 1.022 44 T CB 1.244 70.116 68.868 0.007 0.000 1.485 44 T HN 0.860 nan 8.240 nan 0.000 0.494 45 T N 2.466 117.056 114.554 0.059 0.000 2.932 45 T HA 0.515 4.865 4.350 0.000 0.000 0.312 45 T C -0.289 174.455 174.700 0.075 0.000 1.071 45 T CA 0.212 62.349 62.100 0.062 0.000 1.128 45 T CB 0.613 69.498 68.868 0.028 0.000 0.984 45 T HN 0.686 nan 8.240 nan 0.000 0.549 46 S N 1.498 117.247 115.700 0.083 0.000 2.537 46 S HA 0.686 5.156 4.470 0.000 0.000 0.271 46 S C -1.744 172.894 174.600 0.064 0.000 1.148 46 S CA -0.814 57.436 58.200 0.083 0.000 0.868 46 S CB 0.742 64.020 63.200 0.131 0.000 1.115 46 S HN 0.581 nan 8.310 nan 0.000 0.461 47 I N 2.414 123.014 120.570 0.049 0.000 2.607 47 I HA 0.661 4.831 4.170 0.000 0.000 0.290 47 I C 0.096 176.235 176.117 0.037 0.000 1.129 47 I CA -0.570 60.750 61.300 0.033 0.000 1.042 47 I CB 2.289 40.294 38.000 0.009 0.000 1.242 47 I HN 0.788 nan 8.210 nan 0.000 0.421 48 G N 5.323 114.146 108.800 0.038 0.000 2.718 48 G HA2 0.764 4.724 3.960 0.000 0.000 0.295 48 G HA3 0.764 4.724 3.960 0.000 0.000 0.295 48 G C -1.569 173.360 174.900 0.049 0.000 1.421 48 G CA -0.712 44.419 45.100 0.051 0.000 0.902 48 G HN 0.498 nan 8.290 nan 0.000 0.501 49 R N -0.428 120.112 120.500 0.066 0.000 2.698 49 R HA 0.770 5.110 4.340 0.000 0.000 0.275 49 R C -1.199 175.143 176.300 0.069 0.000 1.001 49 R CA -0.991 55.163 56.100 0.090 0.000 0.896 49 R CB 2.677 33.028 30.300 0.084 0.000 1.218 49 R HN 0.823 nan 8.270 nan 0.000 0.462 50 A N 3.501 126.341 122.820 0.035 0.000 2.385 50 A HA 0.605 4.925 4.320 0.000 0.000 0.290 50 A C -0.912 176.590 177.584 -0.136 0.000 1.094 50 A CA -0.677 51.290 52.037 -0.116 0.000 0.729 50 A CB 0.896 19.814 19.000 -0.137 0.000 1.194 50 A HN 0.547 nan 8.150 nan 0.000 0.442 51 L N 1.472 122.597 121.223 -0.164 0.000 2.330 51 L HA 0.485 4.825 4.340 0.000 0.000 0.271 51 L C -0.356 176.497 176.870 -0.028 0.000 1.013 51 L CA -1.096 53.668 54.840 -0.125 0.000 0.816 51 L CB 1.439 43.417 42.059 -0.134 0.000 1.287 51 L HN 0.755 nan 8.230 nan 0.000 0.435 52 Y N 1.040 121.313 120.300 -0.045 0.000 2.442 52 Y HA 0.196 4.746 4.550 0.000 0.000 0.330 52 Y C 1.104 176.907 175.900 -0.161 0.000 1.129 52 Y CA -0.081 57.944 58.100 -0.124 0.000 1.365 52 Y CB 1.540 39.824 38.460 -0.293 0.000 1.233 52 Y HN 0.714 nan 8.280 nan 0.000 0.529 53 A N 5.121 127.491 122.820 -0.751 0.000 2.032 53 A HA 0.095 4.415 4.320 0.000 0.000 0.221 53 A C 1.106 178.378 177.584 -0.520 0.000 1.165 53 A CA 1.331 53.026 52.037 -0.570 0.000 0.645 53 A CB -0.918 17.799 19.000 -0.471 0.000 0.807 53 A HN 0.894 nan 8.150 nan 0.000 0.453 54 A N -0.110 122.261 122.820 -0.748 0.000 2.304 54 A HA 0.651 4.971 4.320 0.000 0.000 0.323 54 A C -2.675 174.892 177.584 -0.029 0.000 1.195 54 A CA -1.786 50.075 52.037 -0.293 0.000 0.826 54 A CB 0.482 19.373 19.000 -0.181 0.000 1.184 54 A HN 0.160 nan 8.150 nan 0.000 0.496 55 P HA 0.411 nan 4.420 nan 0.000 0.272 55 P C -0.823 176.678 177.300 0.335 0.000 1.240 55 P CA 0.063 63.262 63.100 0.164 0.000 0.791 55 P CB 0.496 32.294 31.700 0.163 0.000 0.978 56 I N 0.530 121.278 120.570 0.297 0.000 2.545 56 I HA 0.267 4.437 4.170 0.000 0.000 0.292 56 I C 0.168 176.234 176.117 -0.085 0.000 1.040 56 I CA -0.812 60.598 61.300 0.184 0.000 1.068 56 I CB 2.050 40.108 38.000 0.096 0.000 1.251 56 I HN 0.233 nan 8.210 nan 0.000 0.424 57 Q N 4.358 123.863 119.800 -0.492 0.000 2.361 57 Q HA 0.219 4.559 4.340 0.000 0.000 0.250 57 Q C 0.329 176.083 176.000 -0.411 0.000 1.023 57 Q CA -0.128 55.073 55.803 -1.004 0.000 0.915 57 Q CB 0.912 28.842 28.738 -1.346 0.000 1.238 57 Q HN 0.649 nan 8.270 nan 0.000 0.451 58 I N 5.695 126.097 120.570 -0.280 0.000 2.876 58 I HA 0.091 4.261 4.170 0.000 0.000 0.264 58 I C -0.466 175.750 176.117 0.165 0.000 1.204 58 I CA 0.527 61.827 61.300 0.001 0.000 1.485 58 I CB 0.291 38.338 38.000 0.078 0.000 1.103 58 I HN 0.631 nan 8.210 nan 0.000 0.446 59 W N -0.794 120.406 121.300 -0.166 0.000 3.248 59 W HA 0.416 5.076 4.660 0.000 0.000 0.311 59 W C -1.845 174.586 176.519 -0.146 0.000 1.258 59 W CA -1.213 56.069 57.345 -0.104 0.000 1.191 59 W CB 0.350 29.785 29.460 -0.041 0.000 1.389 59 W HN -0.186 nan 8.180 nan 0.000 0.561 60 D N 1.053 121.532 120.400 0.132 0.000 2.308 60 D HA 0.344 4.984 4.640 0.000 0.000 0.242 60 D C 1.103 177.491 176.300 0.146 0.000 1.059 60 D CA -0.211 53.763 54.000 -0.044 0.000 0.830 60 D CB 2.257 43.056 40.800 -0.002 0.000 1.161 60 D HN 0.347 nan 8.370 nan 0.000 0.494 61 S N 2.932 118.595 115.700 -0.062 0.000 2.461 61 S HA -0.037 4.433 4.470 0.000 0.000 0.228 61 S C 1.899 176.579 174.600 0.133 0.000 1.005 61 S CA 0.170 58.467 58.200 0.162 0.000 0.942 61 S CB -0.269 62.933 63.200 0.004 0.000 0.776 61 S HN 0.593 nan 8.310 nan 0.000 0.514 62 I N 2.641 123.250 120.570 0.065 0.000 2.141 62 I HA -0.133 4.037 4.170 0.000 0.000 0.236 62 I C 3.053 179.212 176.117 0.071 0.000 1.071 62 I CA 1.694 63.029 61.300 0.059 0.000 1.345 62 I CB -0.825 37.197 38.000 0.037 0.000 1.066 62 I HN 0.489 nan 8.210 nan 0.000 0.406 63 T N -2.012 112.584 114.554 0.071 0.000 3.067 63 T HA 0.205 4.555 4.350 0.000 0.000 0.261 63 T C 1.652 176.405 174.700 0.090 0.000 1.110 63 T CA 0.641 62.782 62.100 0.068 0.000 1.113 63 T CB 0.336 69.237 68.868 0.054 0.000 0.917 63 T HN 0.605 nan 8.240 nan 0.000 0.499 64 G N 1.558 110.444 108.800 0.143 0.000 2.199 64 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 64 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 64 G C 0.098 175.085 174.900 0.146 0.000 0.982 64 G CA 0.163 45.358 45.100 0.158 0.000 0.632 64 G HN 0.680 nan 8.290 nan 0.000 0.529 65 K N 0.244 120.722 120.400 0.131 0.000 2.469 65 K HA 0.419 4.739 4.320 0.000 0.000 0.274 65 K C 0.254 176.956 176.600 0.169 0.000 0.983 65 K CA 0.184 56.538 56.287 0.112 0.000 0.974 65 K CB 1.339 33.887 32.500 0.081 0.000 0.913 65 K HN 0.104 nan 8.250 nan 0.000 0.493 66 V N 1.697 121.695 119.914 0.141 0.000 2.715 66 V HA 0.436 4.556 4.120 0.000 0.000 0.310 66 V C -0.168 176.034 176.094 0.181 0.000 1.054 66 V CA -1.062 61.354 62.300 0.192 0.000 0.928 66 V CB 1.728 33.646 31.823 0.158 0.000 1.007 66 V HN 0.915 nan 8.190 nan 0.000 0.437 67 A N 2.777 125.730 122.820 0.221 0.000 2.316 67 A HA 0.718 5.038 4.320 0.000 0.000 0.284 67 A C 0.249 178.020 177.584 0.312 0.000 1.115 67 A CA -0.191 51.972 52.037 0.209 0.000 0.812 67 A CB 0.594 19.703 19.000 0.182 0.000 1.064 67 A HN 0.742 nan 8.150 nan 0.000 0.489 68 S N 0.281 116.103 115.700 0.202 0.000 2.565 68 S HA 0.787 5.257 4.470 0.000 0.000 0.290 68 S C -0.719 173.990 174.600 0.183 0.000 1.150 68 S CA -0.241 58.046 58.200 0.146 0.000 1.058 68 S CB 0.625 63.813 63.200 -0.019 0.000 1.032 68 S HN 0.826 nan 8.310 nan 0.000 0.510 69 F N -0.359 119.624 119.950 0.055 0.000 2.645 69 F HA 0.918 5.445 4.527 0.000 0.000 0.310 69 F C -0.880 174.822 175.800 -0.163 0.000 1.102 69 F CA -1.382 56.527 58.000 -0.152 0.000 0.952 69 F CB 0.900 39.788 39.000 -0.187 0.000 1.326 69 F HN 0.610 nan 8.300 nan 0.000 0.456 70 A N 1.360 124.119 122.820 -0.101 0.000 2.422 70 A HA 0.779 5.099 4.320 0.000 0.000 0.302 70 A C -1.157 176.348 177.584 -0.131 0.000 1.041 70 A CA -0.576 51.412 52.037 -0.082 0.000 0.708 70 A CB 1.705 20.664 19.000 -0.068 0.000 1.257 70 A HN 1.133 nan 8.150 nan 0.000 0.414 71 T N 0.156 114.748 114.554 0.064 0.000 2.916 71 T HA 0.720 5.070 4.350 0.000 0.000 0.305 71 T C -1.069 173.787 174.700 0.260 0.000 1.119 71 T CA -0.197 62.009 62.100 0.177 0.000 1.008 71 T CB 1.466 70.548 68.868 0.357 0.000 1.129 71 T HN 1.317 nan 8.240 nan 0.000 0.480 72 S N 2.736 118.698 115.700 0.436 0.000 2.547 72 S HA 0.903 5.373 4.470 0.000 0.000 0.281 72 S C -1.607 173.336 174.600 0.571 0.000 1.118 72 S CA -0.689 57.698 58.200 0.312 0.000 0.947 72 S CB 0.480 63.814 63.200 0.223 0.000 1.053 72 S HN 0.680 nan 8.310 nan 0.000 0.482 73 F N 0.339 120.480 119.950 0.319 0.000 2.693 73 F HA 0.792 5.319 4.527 0.000 0.000 0.309 73 F C -0.843 175.088 175.800 0.218 0.000 1.129 73 F CA -0.860 57.343 58.000 0.338 0.000 0.948 73 F CB 1.088 40.313 39.000 0.375 0.000 1.315 73 F HN 0.324 nan 8.300 nan 0.000 0.447 74 S N 1.900 117.837 115.700 0.394 0.000 2.482 74 S HA 0.835 5.305 4.470 0.000 0.000 0.303 74 S C -1.256 173.551 174.600 0.345 0.000 1.091 74 S CA -0.621 57.712 58.200 0.221 0.000 1.057 74 S CB 1.355 64.632 63.200 0.128 0.000 1.031 74 S HN 0.753 nan 8.310 nan 0.000 0.485 75 F N 0.271 120.270 119.950 0.083 0.000 2.643 75 F HA 0.916 5.443 4.527 0.000 0.000 0.314 75 F C -1.570 174.295 175.800 0.108 0.000 1.096 75 F CA -1.156 56.888 58.000 0.074 0.000 0.953 75 F CB 0.880 39.901 39.000 0.035 0.000 1.345 75 F HN 0.273 nan 8.300 nan 0.000 0.468 76 V N 2.175 122.219 119.914 0.218 0.000 2.709 76 V HA 0.610 4.730 4.120 0.000 0.000 0.308 76 V C -1.100 175.182 176.094 0.313 0.000 1.062 76 V CA -0.850 61.546 62.300 0.159 0.000 0.901 76 V CB 1.797 33.689 31.823 0.115 0.000 1.003 76 V HN 0.790 nan 8.190 nan 0.000 0.425 77 V N 4.524 124.672 119.914 0.391 0.000 2.305 77 V HA 0.403 4.523 4.120 0.000 0.000 0.275 77 V C -0.067 176.257 176.094 0.384 0.000 1.020 77 V CA -0.660 61.878 62.300 0.396 0.000 0.811 77 V CB 1.367 33.569 31.823 0.632 0.000 1.031 77 V HN 0.827 nan 8.190 nan 0.000 0.439 78 K N 3.871 124.367 120.400 0.160 0.000 2.281 78 K HA 0.766 5.086 4.320 0.000 0.000 0.272 78 K C -0.068 176.590 176.600 0.097 0.000 1.048 78 K CA -0.296 56.082 56.287 0.151 0.000 0.898 78 K CB 1.336 33.893 32.500 0.095 0.000 1.128 78 K HN 0.725 nan 8.250 nan 0.000 0.460 79 A N 3.631 126.580 122.820 0.216 0.000 2.303 79 A HA 0.221 4.541 4.320 0.000 0.000 0.317 79 A C 0.197 177.881 177.584 0.167 0.000 1.149 79 A CA -0.609 51.519 52.037 0.152 0.000 0.822 79 A CB 0.674 19.815 19.000 0.234 0.000 1.131 79 A HN 0.872 nan 8.150 nan 0.000 0.493 80 D N 0.954 121.464 120.400 0.184 0.000 2.084 80 D HA -0.038 4.602 4.640 0.000 0.000 0.196 80 D C 0.892 177.265 176.300 0.122 0.000 0.985 80 D CA 1.478 55.580 54.000 0.170 0.000 0.826 80 D CB 0.083 41.002 40.800 0.199 0.000 0.978 80 D HN 0.620 nan 8.370 nan 0.000 0.456 81 K N 0.046 120.518 120.400 0.120 0.000 2.868 81 K HA 0.212 4.532 4.320 0.000 0.000 0.304 81 K C 1.569 178.244 176.600 0.126 0.000 1.007 81 K CA 0.058 56.403 56.287 0.098 0.000 1.123 81 K CB 0.268 32.816 32.500 0.080 0.000 1.408 81 K HN -0.058 nan 8.250 nan 0.000 0.522 82 S N -0.512 115.260 115.700 0.120 0.000 2.562 82 S HA 0.010 4.480 4.470 0.000 0.000 0.221 82 S C -0.171 174.589 174.600 0.267 0.000 0.975 82 S CA 0.489 58.787 58.200 0.163 0.000 0.918 82 S CB 0.009 63.277 63.200 0.113 0.000 0.772 82 S HN 0.466 nan 8.310 nan 0.000 0.531 83 D N -1.260 119.246 120.400 0.177 0.000 2.661 83 D HA 0.754 5.394 4.640 0.000 0.000 0.228 83 D C -0.321 175.987 176.300 0.014 0.000 1.183 83 D CA -0.090 53.965 54.000 0.092 0.000 0.844 83 D CB 2.024 42.859 40.800 0.059 0.000 1.555 83 D HN 0.293 nan 8.370 nan 0.000 0.453 84 G N -0.692 108.042 108.800 -0.109 0.000 2.682 84 G HA2 0.652 4.612 3.960 0.000 0.000 0.290 84 G HA3 0.652 4.612 3.960 0.000 0.000 0.290 84 G C -1.345 173.506 174.900 -0.082 0.000 1.425 84 G CA -0.558 44.482 45.100 -0.099 0.000 0.807 84 G HN 0.729 nan 8.290 nan 0.000 0.482 85 V N -2.646 117.247 119.914 -0.036 0.000 3.078 85 V HA 0.773 4.894 4.120 0.000 0.000 0.311 85 V C -0.439 175.750 176.094 0.159 0.000 1.138 85 V CA -0.698 61.625 62.300 0.038 0.000 1.007 85 V CB 2.103 33.838 31.823 -0.147 0.000 1.045 85 V HN 0.604 nan 8.190 nan 0.000 0.432 86 D N 0.616 121.161 120.400 0.241 0.000 2.455 86 D HA 0.563 5.203 4.640 0.000 0.000 0.228 86 D C 0.660 177.231 176.300 0.452 0.000 1.070 86 D CA 1.447 55.596 54.000 0.248 0.000 0.881 86 D CB 1.132 42.009 40.800 0.127 0.000 1.087 86 D HN 1.387 nan 8.370 nan 0.000 0.498 87 G N -0.170 108.852 108.800 0.369 0.000 2.369 87 G HA2 0.294 4.254 3.960 0.000 0.000 0.307 87 G HA3 0.294 4.254 3.960 0.000 0.000 0.307 87 G C -2.274 172.508 174.900 -0.196 0.000 1.327 87 G CA -0.906 44.383 45.100 0.314 0.000 0.963 87 G HN 0.145 nan 8.290 nan 0.000 0.590 88 L N -0.129 120.958 121.223 -0.227 0.000 2.371 88 L HA 1.024 5.365 4.340 0.000 0.000 0.262 88 L C -0.100 176.557 176.870 -0.355 0.000 1.006 88 L CA 0.037 54.704 54.840 -0.289 0.000 0.818 88 L CB 2.014 43.981 42.059 -0.152 0.000 1.354 88 L HN 2.183 nan 8.230 nan 0.000 0.415 89 A N 2.838 125.516 122.820 -0.237 0.000 2.520 89 A HA 0.689 5.009 4.320 0.000 0.000 0.298 89 A C -1.876 175.778 177.584 0.118 0.000 1.051 89 A CA -0.411 51.546 52.037 -0.134 0.000 0.690 89 A CB 1.024 19.810 19.000 -0.356 0.000 1.281 89 A HN 0.700 nan 8.150 nan 0.000 0.402 90 F N 2.973 122.942 119.950 0.031 0.000 2.420 90 F HA 0.810 5.337 4.527 0.000 0.000 0.342 90 F C -0.849 174.948 175.800 -0.004 0.000 1.113 90 F CA -1.171 56.729 58.000 -0.167 0.000 1.059 90 F CB 0.957 39.902 39.000 -0.092 0.000 1.128 90 F HN 0.656 nan 8.300 nan 0.000 0.475 91 F N 4.277 123.516 119.950 -1.184 0.000 2.662 91 F HA 0.811 5.338 4.527 0.000 0.000 0.312 91 F C -2.536 172.801 175.800 -0.771 0.000 1.113 91 F CA -1.674 55.877 58.000 -0.749 0.000 0.951 91 F CB 1.124 39.868 39.000 -0.425 0.000 1.344 91 F HN 0.268 nan 8.300 nan 0.000 0.462 92 L N 2.386 123.440 121.223 -0.283 0.000 2.356 92 L HA 0.917 5.257 4.340 0.000 0.000 0.277 92 L C -0.273 176.608 176.870 0.018 0.000 0.996 92 L CA -0.472 54.216 54.840 -0.252 0.000 0.822 92 L CB 1.492 43.445 42.059 -0.176 0.000 1.256 92 L HN 1.106 nan 8.230 nan 0.000 0.413 93 A N 3.703 126.540 122.820 0.029 0.000 2.532 93 A HA 0.984 5.304 4.320 0.000 0.000 0.290 93 A C -2.879 174.728 177.584 0.039 0.000 1.143 93 A CA -1.814 50.274 52.037 0.085 0.000 0.728 93 A CB 1.398 20.508 19.000 0.184 0.000 1.317 93 A HN 0.429 nan 8.150 nan 0.000 0.414 94 P HA 0.249 nan 4.420 nan 0.000 0.266 94 P C -0.087 177.234 177.300 0.036 0.000 1.193 94 P CA 0.578 63.705 63.100 0.045 0.000 0.770 94 P CB 0.428 32.149 31.700 0.036 0.000 0.836 95 A N 3.749 126.601 122.820 0.054 0.000 2.580 95 A HA -0.058 4.262 4.320 0.000 0.000 0.244 95 A C 0.810 178.392 177.584 -0.004 0.000 1.045 95 A CA 0.286 52.344 52.037 0.036 0.000 0.761 95 A CB -1.073 17.963 19.000 0.061 0.000 0.962 95 A HN 0.760 nan 8.150 nan 0.000 0.512 96 N N 0.321 119.007 118.700 -0.023 0.000 2.735 96 N HA -0.157 4.583 4.740 0.000 0.000 0.248 96 N C 0.200 175.697 175.510 -0.021 0.000 1.083 96 N CA 1.271 54.299 53.050 -0.035 0.000 0.703 96 N CB -1.497 36.959 38.487 -0.052 0.000 1.005 96 N HN 0.910 nan 8.380 nan 0.000 0.550 97 S N -0.138 115.559 115.700 -0.004 0.000 2.568 97 S HA 0.135 4.605 4.470 0.000 0.000 0.282 97 S C 0.365 174.957 174.600 -0.014 0.000 1.338 97 S CA -0.007 58.189 58.200 -0.006 0.000 1.045 97 S CB 0.835 64.042 63.200 0.011 0.000 0.873 97 S HN 0.147 nan 8.310 nan 0.000 0.516 98 Q N 2.231 122.011 119.800 -0.032 0.000 2.297 98 Q HA 0.464 4.804 4.340 0.000 0.000 0.269 98 Q C -0.199 175.762 176.000 -0.065 0.000 1.051 98 Q CA -0.744 55.037 55.803 -0.037 0.000 0.869 98 Q CB 1.290 30.010 28.738 -0.031 0.000 1.346 98 Q HN 0.752 nan 8.270 nan 0.000 0.457 99 I N 2.850 123.381 120.570 -0.064 0.000 2.598 99 I HA 0.046 4.216 4.170 0.000 0.000 0.284 99 I C -1.834 174.237 176.117 -0.077 0.000 1.140 99 I CA -1.376 59.870 61.300 -0.090 0.000 1.420 99 I CB 0.066 38.027 38.000 -0.066 0.000 1.387 99 I HN 0.180 nan 8.210 nan 0.000 0.553 100 P HA 0.067 nan 4.420 nan 0.000 0.269 100 P C -0.683 176.591 177.300 -0.044 0.000 1.209 100 P CA -0.163 62.897 63.100 -0.067 0.000 0.776 100 P CB 0.469 32.122 31.700 -0.077 0.000 0.876 101 S N 1.484 117.166 115.700 -0.029 0.000 2.549 101 S HA 0.371 4.841 4.470 0.000 0.000 0.283 101 S C 1.339 175.930 174.600 -0.015 0.000 1.320 101 S CA 0.631 58.819 58.200 -0.019 0.000 1.058 101 S CB -0.103 63.089 63.200 -0.013 0.000 0.882 101 S HN 0.928 nan 8.310 nan 0.000 0.498 102 G N 1.991 110.785 108.800 -0.011 0.000 2.176 102 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 102 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 102 G C 0.139 175.036 174.900 -0.004 0.000 1.024 102 G CA 0.327 45.425 45.100 -0.004 0.000 0.755 102 G HN 0.797 nan 8.290 nan 0.000 0.507 103 S N -0.516 115.175 115.700 -0.016 0.000 2.617 103 S HA 0.802 5.272 4.470 0.000 0.000 0.269 103 S C 0.729 175.320 174.600 -0.015 0.000 1.292 103 S CA 0.665 58.851 58.200 -0.023 0.000 1.010 103 S CB 1.050 64.218 63.200 -0.054 0.000 0.944 103 S HN 1.635 nan 8.310 nan 0.000 0.536 104 S N 1.940 117.630 115.700 -0.016 0.000 2.671 104 S HA 0.748 5.218 4.470 0.000 0.000 0.299 104 S C 0.972 175.543 174.600 -0.047 0.000 1.116 104 S CA -0.341 57.853 58.200 -0.010 0.000 0.912 104 S CB 1.044 64.260 63.200 0.027 0.000 1.130 104 S HN 0.927 nan 8.310 nan 0.000 0.501 105 A N 0.870 123.664 122.820 -0.044 0.000 1.940 105 A HA 0.154 4.474 4.320 0.000 0.000 0.219 105 A C 2.022 179.484 177.584 -0.205 0.000 1.176 105 A CA 1.756 53.751 52.037 -0.070 0.000 0.631 105 A CB -1.676 17.302 19.000 -0.038 0.000 0.814 105 A HN 1.274 nan 8.150 nan 0.000 0.446 106 G N -1.399 107.310 108.800 -0.151 0.000 2.598 106 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 106 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 106 G C 1.222 175.854 174.900 -0.448 0.000 1.131 106 G CA 0.792 45.781 45.100 -0.185 0.000 0.785 106 G HN 0.507 nan 8.290 nan 0.000 0.539 107 M N -0.455 118.922 119.600 -0.371 0.000 2.346 107 M HA 0.313 4.794 4.480 0.000 0.000 0.280 107 M C 0.017 176.210 176.300 -0.178 0.000 1.075 107 M CA -0.417 54.736 55.300 -0.244 0.000 0.989 107 M CB 0.553 33.137 32.600 -0.027 0.000 1.447 107 M HN 0.100 nan 8.290 nan 0.000 0.511 108 F N 1.024 120.979 119.950 0.009 0.000 3.100 108 F HA -0.257 4.270 4.527 0.000 0.000 0.283 108 F C 1.278 176.964 175.800 -0.189 0.000 0.900 108 F CA 0.970 58.917 58.000 -0.089 0.000 1.010 108 F CB -2.793 36.151 39.000 -0.093 0.000 1.029 108 F HN 0.543 nan 8.300 nan 0.000 0.637 109 G N -0.712 108.046 108.800 -0.069 0.000 2.168 109 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 109 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 109 G C 0.819 175.537 174.900 -0.304 0.000 0.997 109 G CA 0.499 45.512 45.100 -0.146 0.000 0.708 109 G HN 0.595 nan 8.290 nan 0.000 0.520 110 L N -2.294 118.685 121.223 -0.406 0.000 2.470 110 L HA 0.462 4.802 4.340 0.000 0.000 0.219 110 L C 0.676 176.971 176.870 -0.958 0.000 1.071 110 L CA 0.249 54.602 54.840 -0.812 0.000 0.850 110 L CB 0.163 41.575 42.059 -1.077 0.000 1.040 110 L HN 0.155 nan 8.230 nan 0.000 0.475 111 F N -2.061 117.794 119.950 -0.158 0.000 2.577 111 F HA 0.336 4.863 4.527 0.000 0.000 0.318 111 F C 1.174 176.900 175.800 -0.123 0.000 1.065 111 F CA -0.517 57.396 58.000 -0.146 0.000 0.929 111 F CB 1.703 40.594 39.000 -0.182 0.000 1.237 111 F HN -0.425 nan 8.300 nan 0.000 0.468 112 S N -0.242 115.515 115.700 0.094 0.000 2.458 112 S HA 0.089 4.559 4.470 0.000 0.000 0.223 112 S C 0.440 175.051 174.600 0.018 0.000 1.019 112 S CA 0.885 59.103 58.200 0.029 0.000 0.937 112 S CB -0.074 63.136 63.200 0.017 0.000 0.788 112 S HN 0.738 nan 8.310 nan 0.000 0.511 113 S N -0.599 115.106 115.700 0.008 0.000 2.790 113 S HA 0.373 4.843 4.470 0.000 0.000 0.292 113 S C 0.272 174.755 174.600 -0.196 0.000 1.197 113 S CA 0.062 58.227 58.200 -0.059 0.000 0.851 113 S CB 1.010 64.185 63.200 -0.042 0.000 1.217 113 S HN 0.167 nan 8.310 nan 0.000 0.526 114 S N -0.392 115.172 115.700 -0.226 0.000 2.577 114 S HA 0.274 4.744 4.470 0.000 0.000 0.219 114 S C -0.188 174.235 174.600 -0.294 0.000 0.962 114 S CA -0.405 57.558 58.200 -0.394 0.000 0.921 114 S CB -0.611 62.421 63.200 -0.281 0.000 0.789 114 S HN 0.618 nan 8.310 nan 0.000 0.497 115 D N 2.324 122.605 120.400 -0.198 0.000 2.358 115 D HA 0.155 4.795 4.640 0.000 0.000 0.244 115 D C -0.425 175.764 176.300 -0.185 0.000 1.163 115 D CA 0.144 54.057 54.000 -0.144 0.000 0.945 115 D CB 1.260 42.012 40.800 -0.081 0.000 1.152 115 D HN 0.211 nan 8.370 nan 0.000 0.451 116 S N 0.663 116.283 115.700 -0.132 0.000 2.921 116 S HA 0.133 4.603 4.470 0.000 0.000 0.244 116 S C -0.374 174.189 174.600 -0.061 0.000 1.291 116 S CA -0.749 57.378 58.200 -0.123 0.000 1.010 116 S CB -0.383 62.755 63.200 -0.102 0.000 1.255 116 S HN 0.147 nan 8.310 nan 0.000 0.492 117 K N 1.898 122.274 120.400 -0.040 0.000 2.227 117 K HA 0.193 4.513 4.320 0.000 0.000 0.280 117 K C 1.347 177.957 176.600 0.017 0.000 1.041 117 K CA -0.267 56.017 56.287 -0.005 0.000 0.905 117 K CB 1.066 33.571 32.500 0.009 0.000 1.068 117 K HN 0.603 nan 8.250 nan 0.000 0.470 118 S N 0.511 116.221 115.700 0.016 0.000 2.474 118 S HA -0.148 4.322 4.470 0.000 0.000 0.235 118 S C 1.664 176.288 174.600 0.040 0.000 0.997 118 S CA 1.214 59.430 58.200 0.027 0.000 0.949 118 S CB -0.239 62.973 63.200 0.020 0.000 0.766 118 S HN 0.614 nan 8.310 nan 0.000 0.517 119 S N 1.639 117.361 115.700 0.037 0.000 2.522 119 S HA 0.050 4.520 4.470 0.000 0.000 0.227 119 S C 1.363 175.991 174.600 0.047 0.000 0.986 119 S CA 0.477 58.700 58.200 0.039 0.000 0.929 119 S CB -0.825 62.392 63.200 0.029 0.000 0.769 119 S HN 0.704 nan 8.310 nan 0.000 0.529 120 N N 1.634 120.373 118.700 0.065 0.000 2.142 120 N HA -0.076 4.664 4.740 0.000 0.000 0.186 120 N C -0.185 175.361 175.510 0.060 0.000 1.023 120 N CA 0.815 53.915 53.050 0.083 0.000 0.852 120 N CB -0.313 38.291 38.487 0.195 0.000 0.998 120 N HN 0.422 nan 8.380 nan 0.000 0.424 121 Q N 0.026 119.870 119.800 0.074 0.000 2.452 121 Q HA -0.170 4.170 4.340 0.000 0.000 0.318 121 Q C -1.251 174.786 176.000 0.062 0.000 1.386 121 Q CA 0.419 56.265 55.803 0.071 0.000 0.872 121 Q CB -1.478 27.301 28.738 0.069 0.000 1.151 121 Q HN 0.507 nan 8.270 nan 0.000 0.417 122 I N 0.832 121.452 120.570 0.084 0.000 2.533 122 I HA 0.527 4.697 4.170 0.000 0.000 0.290 122 I C -0.087 176.099 176.117 0.116 0.000 1.056 122 I CA -0.925 60.414 61.300 0.065 0.000 1.057 122 I CB 1.817 39.779 38.000 -0.064 0.000 1.240 122 I HN 0.100 nan 8.210 nan 0.000 0.423 123 I N 5.269 125.896 120.570 0.095 0.000 2.466 123 I HA 0.709 4.879 4.170 0.000 0.000 0.289 123 I C -0.370 175.819 176.117 0.120 0.000 1.026 123 I CA -0.351 61.016 61.300 0.110 0.000 1.078 123 I CB 1.984 40.037 38.000 0.088 0.000 1.249 123 I HN 0.630 nan 8.210 nan 0.000 0.429 124 A N 5.536 128.442 122.820 0.142 0.000 2.539 124 A HA 0.828 5.148 4.320 0.000 0.000 0.296 124 A C -1.439 176.216 177.584 0.118 0.000 1.073 124 A CA -0.527 51.591 52.037 0.135 0.000 0.700 124 A CB 2.022 21.084 19.000 0.103 0.000 1.296 124 A HN 0.345 nan 8.150 nan 0.000 0.405 125 V N 2.503 122.487 119.914 0.117 0.000 2.334 125 V HA 0.403 4.523 4.120 0.000 0.000 0.281 125 V C -0.075 175.838 176.094 -0.301 0.000 1.016 125 V CA -0.340 61.938 62.300 -0.037 0.000 0.832 125 V CB 1.009 32.885 31.823 0.089 0.000 0.999 125 V HN 0.993 nan 8.190 nan 0.000 0.439 126 E N 4.119 124.064 120.200 -0.425 0.000 2.214 126 E HA 0.644 4.994 4.350 0.000 0.000 0.274 126 E C -1.522 174.550 176.600 -0.880 0.000 0.977 126 E CA -0.728 55.330 56.400 -0.571 0.000 0.827 126 E CB 1.679 31.200 29.700 -0.299 0.000 1.130 126 E HN 0.423 nan 8.360 nan 0.000 0.394 127 F N 1.446 121.162 119.950 -0.389 0.000 2.453 127 F HA 0.209 4.736 4.527 0.000 0.000 0.358 127 F C -0.266 175.481 175.800 -0.089 0.000 1.129 127 F CA -0.959 56.743 58.000 -0.497 0.000 1.200 127 F CB 0.969 39.505 39.000 -0.772 0.000 1.431 127 F HN 0.434 nan 8.300 nan 0.000 0.503 128 D N 1.483 121.926 120.400 0.071 0.000 2.336 128 D HA 0.089 4.729 4.640 0.000 0.000 0.249 128 D C 1.244 177.759 176.300 0.357 0.000 1.213 128 D CA 0.242 54.366 54.000 0.205 0.000 0.870 128 D CB 1.366 42.069 40.800 -0.162 0.000 1.076 128 D HN 0.547 nan 8.370 nan 0.000 0.483 129 T N 1.117 115.916 114.554 0.408 0.000 3.051 129 T HA 0.001 4.351 4.350 0.000 0.000 0.255 129 T C 0.656 175.529 174.700 0.288 0.000 1.085 129 T CA 0.092 62.328 62.100 0.226 0.000 1.109 129 T CB -0.068 68.787 68.868 -0.021 0.000 0.921 129 T HN 0.331 nan 8.240 nan 0.000 0.488 130 Y N 2.298 122.721 120.300 0.204 0.000 2.328 130 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 130 Y C -0.562 175.451 175.900 0.188 0.000 0.966 130 Y CA -2.832 55.315 58.100 0.077 0.000 1.136 130 Y CB 1.076 39.532 38.460 -0.007 0.000 1.170 130 Y HN 0.221 nan 8.280 nan 0.000 0.470 131 F N 2.431 122.033 119.950 -0.580 0.000 2.791 131 F HA 0.554 5.081 4.527 0.000 0.000 0.316 131 F C 0.653 176.041 175.800 -0.687 0.000 1.134 131 F CA -1.092 56.623 58.000 -0.474 0.000 1.222 131 F CB -0.341 38.559 39.000 -0.167 0.000 1.034 131 F HN 0.606 nan 8.300 nan 0.000 0.516 132 G N 1.813 109.668 108.800 -1.576 0.000 2.202 132 G HA2 -0.023 3.937 3.960 0.000 0.000 0.251 132 G HA3 -0.023 3.937 3.960 0.000 0.000 0.251 132 G C 0.773 175.454 174.900 -0.366 0.000 1.219 132 G CA -0.169 44.406 45.100 -0.875 0.000 0.943 132 G HN 0.308 nan 8.290 nan 0.000 0.465 133 K N 2.263 122.544 120.400 -0.198 0.000 2.281 133 K HA -0.049 4.271 4.320 0.000 0.000 0.203 133 K C 2.498 179.024 176.600 -0.124 0.000 1.046 133 K CA 1.649 57.849 56.287 -0.145 0.000 0.938 133 K CB 0.060 32.507 32.500 -0.089 0.000 0.737 133 K HN 0.530 nan 8.250 nan 0.000 0.458 134 A N -1.331 121.465 122.820 -0.040 0.000 2.095 134 A HA 0.040 4.360 4.320 0.000 0.000 0.212 134 A C 1.384 178.754 177.584 -0.357 0.000 1.162 134 A CA 0.536 52.457 52.037 -0.194 0.000 0.753 134 A CB -0.238 18.619 19.000 -0.237 0.000 0.840 134 A HN 0.274 nan 8.150 nan 0.000 0.468 135 Y N -0.568 119.664 120.300 -0.113 0.000 2.396 135 Y HA 0.196 4.746 4.550 0.000 0.000 0.292 135 Y C 0.945 176.655 175.900 -0.316 0.000 1.128 135 Y CA 0.582 58.634 58.100 -0.079 0.000 1.194 135 Y CB 0.116 38.646 38.460 0.116 0.000 1.124 135 Y HN 0.244 nan 8.280 nan 0.000 0.543 136 N N 1.828 120.290 118.700 -0.398 0.000 2.818 136 N HA 0.135 4.875 4.740 0.000 0.000 0.301 136 N C -2.277 172.541 175.510 -1.154 0.000 1.821 136 N CA -1.082 51.216 53.050 -1.254 0.000 0.930 136 N CB 0.922 38.963 38.487 -0.742 0.000 1.263 136 N HN 0.079 nan 8.380 nan 0.000 0.487 137 P HA -0.156 nan 4.420 nan 0.000 0.219 137 P C 0.907 178.038 177.300 -0.281 0.000 1.146 137 P CA 1.099 63.962 63.100 -0.395 0.000 0.808 137 P CB -0.088 31.495 31.700 -0.194 0.000 0.779 138 W N -0.034 121.250 121.300 -0.026 0.000 2.595 138 W HA 0.162 4.822 4.660 0.000 0.000 0.257 138 W C 0.002 176.485 176.519 -0.060 0.000 1.267 138 W CA -0.293 57.027 57.345 -0.042 0.000 1.300 138 W CB -1.517 27.919 29.460 -0.041 0.000 1.120 138 W HN -0.223 nan 8.180 nan 0.000 0.618 139 D N 2.621 122.878 120.400 -0.238 0.000 2.313 139 D HA 0.171 4.811 4.640 0.000 0.000 0.247 139 D C -1.727 174.405 176.300 -0.281 0.000 1.094 139 D CA -1.866 52.044 54.000 -0.150 0.000 0.925 139 D CB 0.809 41.556 40.800 -0.088 0.000 1.188 139 D HN -0.112 nan 8.370 nan 0.000 0.430 140 P HA 0.155 nan 4.420 nan 0.000 0.277 140 P C -0.387 176.444 177.300 -0.782 0.000 1.271 140 P CA -0.414 62.255 63.100 -0.718 0.000 0.795 140 P CB 0.845 31.876 31.700 -1.116 0.000 1.101 141 D N 0.200 120.130 120.400 -0.783 0.000 2.870 141 D HA 0.240 4.880 4.640 0.000 0.000 0.241 141 D C -0.179 175.576 176.300 -0.908 0.000 1.234 141 D CA 0.614 54.296 54.000 -0.529 0.000 0.844 141 D CB -0.885 39.846 40.800 -0.114 0.000 1.051 141 D HN 0.272 nan 8.370 nan 0.000 0.469 142 F N -2.450 116.742 119.950 -1.263 0.000 2.799 142 F HA 0.341 4.868 4.527 0.000 0.000 0.316 142 F C -0.530 174.925 175.800 -0.574 0.000 1.155 142 F CA -1.588 55.725 58.000 -1.145 0.000 0.916 142 F CB 0.609 39.387 39.000 -0.371 0.000 1.294 142 F HN -0.452 nan 8.300 nan 0.000 0.447 143 K N 2.231 122.702 120.400 0.118 0.000 2.436 143 K HA 0.316 4.636 4.320 0.000 0.000 0.275 143 K C -0.543 176.482 176.600 0.709 0.000 0.999 143 K CA -0.026 56.520 56.287 0.432 0.000 0.980 143 K CB 0.124 32.779 32.500 0.258 0.000 0.919 143 K HN 0.863 nan 8.250 nan 0.000 0.484 144 H N 0.224 119.677 119.070 0.637 0.000 2.990 144 H HA 0.430 4.986 4.556 0.000 0.000 0.336 144 H C -0.975 174.609 175.328 0.428 0.000 1.306 144 H CA -1.028 55.378 56.048 0.596 0.000 1.118 144 H CB 0.824 30.851 29.762 0.441 0.000 1.856 144 H HN 0.341 nan 8.280 nan 0.000 0.538 145 I N 0.960 121.725 120.570 0.324 0.000 2.378 145 I HA 0.531 4.701 4.170 0.000 0.000 0.291 145 I C 0.314 176.481 176.117 0.083 0.000 0.992 145 I CA -0.482 60.795 61.300 -0.039 0.000 1.154 145 I CB 1.854 39.812 38.000 -0.069 0.000 1.315 145 I HN 0.761 nan 8.210 nan 0.000 0.448 146 G N 6.730 115.521 108.800 -0.014 0.000 2.571 146 G HA2 0.646 4.606 3.960 0.000 0.000 0.304 146 G HA3 0.646 4.606 3.960 0.000 0.000 0.304 146 G C -0.949 173.961 174.900 0.017 0.000 1.314 146 G CA -0.453 44.705 45.100 0.096 0.000 0.975 146 G HN 0.318 nan 8.290 nan 0.000 0.485 147 I N 2.154 122.759 120.570 0.059 0.000 2.307 147 I HA 0.276 4.446 4.170 0.000 0.000 0.289 147 I C -0.891 175.273 176.117 0.077 0.000 1.021 147 I CA -0.844 60.494 61.300 0.064 0.000 1.224 147 I CB 1.098 39.141 38.000 0.073 0.000 1.376 147 I HN 0.273 nan 8.210 nan 0.000 0.470 148 D N 6.264 126.720 120.400 0.094 0.000 2.233 148 D HA 0.417 5.057 4.640 0.000 0.000 0.240 148 D C -0.293 176.075 176.300 0.114 0.000 1.074 148 D CA -0.195 53.866 54.000 0.102 0.000 0.838 148 D CB 2.775 43.679 40.800 0.173 0.000 1.124 148 D HN 0.091 nan 8.370 nan 0.000 0.475 149 V N 3.159 123.115 119.914 0.070 0.000 2.357 149 V HA 0.231 4.351 4.120 0.000 0.000 0.281 149 V C 0.482 176.605 176.094 0.049 0.000 1.015 149 V CA -0.795 61.548 62.300 0.073 0.000 0.827 149 V CB 0.395 32.247 31.823 0.048 0.000 1.018 149 V HN 0.712 nan 8.190 nan 0.000 0.432 150 N N 1.680 120.455 118.700 0.126 0.000 2.778 150 N HA -0.192 4.548 4.740 0.000 0.000 0.249 150 N C 0.134 175.584 175.510 -0.099 0.000 1.069 150 N CA 1.182 54.305 53.050 0.122 0.000 0.831 150 N CB -0.347 38.172 38.487 0.053 0.000 1.142 150 N HN 0.701 nan 8.380 nan 0.000 0.573 151 S N -1.226 114.253 115.700 -0.368 0.000 2.552 151 S HA 0.452 4.922 4.470 0.000 0.000 0.272 151 S C 0.115 174.122 174.600 -0.990 0.000 1.150 151 S CA -0.771 56.932 58.200 -0.828 0.000 0.849 151 S CB 1.415 64.364 63.200 -0.418 0.000 1.113 151 S HN 0.155 nan 8.310 nan 0.000 0.458 152 I N 2.928 122.750 120.570 -1.247 0.000 2.830 152 I HA 0.263 4.433 4.170 0.000 0.000 0.263 152 I C 0.975 176.758 176.117 -0.557 0.000 1.230 152 I CA 1.035 61.838 61.300 -0.828 0.000 1.480 152 I CB -0.275 37.103 38.000 -1.038 0.000 1.095 152 I HN 0.593 nan 8.210 nan 0.000 0.455 153 K N 1.365 121.477 120.400 -0.482 0.000 2.219 153 K HA 0.201 4.521 4.320 0.000 0.000 0.280 153 K C -0.072 176.488 176.600 -0.066 0.000 1.104 153 K CA -0.160 56.030 56.287 -0.161 0.000 0.925 153 K CB 0.215 32.653 32.500 -0.103 0.000 1.261 153 K HN 0.138 nan 8.250 nan 0.000 0.445 154 S N 3.942 119.660 115.700 0.031 0.000 2.561 154 S HA -0.068 4.402 4.470 0.000 0.000 0.294 154 S C 1.564 176.186 174.600 0.036 0.000 1.294 154 S CA -0.219 58.015 58.200 0.055 0.000 1.055 154 S CB 0.230 63.504 63.200 0.123 0.000 0.819 154 S HN 0.726 nan 8.310 nan 0.000 0.503 155 I N -0.998 119.593 120.570 0.034 0.000 2.928 155 I HA 0.277 4.447 4.170 0.000 0.000 0.266 155 I C 0.631 176.773 176.117 0.042 0.000 1.234 155 I CA 0.786 62.104 61.300 0.029 0.000 1.483 155 I CB -0.017 38.000 38.000 0.029 0.000 1.097 155 I HN 0.382 nan 8.210 nan 0.000 0.455 156 K N 1.186 121.621 120.400 0.058 0.000 2.569 156 K HA 0.404 4.724 4.320 0.000 0.000 0.259 156 K C -0.952 175.706 176.600 0.097 0.000 0.932 156 K CA -0.291 56.038 56.287 0.069 0.000 0.833 156 K CB 1.866 34.404 32.500 0.064 0.000 1.340 156 K HN 0.277 nan 8.250 nan 0.000 0.429 157 T N -1.168 113.456 114.554 0.118 0.000 2.865 157 T HA 0.747 5.097 4.350 0.000 0.000 0.294 157 T C -1.336 173.494 174.700 0.215 0.000 1.119 157 T CA -0.785 61.425 62.100 0.183 0.000 1.007 157 T CB 1.816 70.788 68.868 0.172 0.000 1.225 157 T HN 0.310 nan 8.240 nan 0.000 0.515 158 V N 0.568 120.656 119.914 0.291 0.000 3.012 158 V HA 0.677 4.797 4.120 0.000 0.000 0.307 158 V C -1.090 175.208 176.094 0.340 0.000 1.166 158 V CA -1.112 61.337 62.300 0.248 0.000 0.974 158 V CB 2.300 34.220 31.823 0.162 0.000 1.040 158 V HN 1.253 nan 8.190 nan 0.000 0.428 159 K N 4.526 124.984 120.400 0.097 0.000 2.484 159 K HA 0.074 4.394 4.320 0.000 0.000 0.280 159 K C -1.102 175.677 176.600 0.298 0.000 1.013 159 K CA 0.247 56.513 56.287 -0.036 0.000 1.029 159 K CB 0.285 32.492 32.500 -0.488 0.000 0.902 159 K HN 0.632 nan 8.250 nan 0.000 0.481 160 W N 6.259 127.702 121.300 0.237 0.000 2.294 160 W HA 0.301 4.961 4.660 0.000 0.000 0.314 160 W C -1.017 175.687 176.519 0.308 0.000 1.044 160 W CA -1.213 56.314 57.345 0.304 0.000 1.284 160 W CB 0.713 30.405 29.460 0.388 0.000 1.231 160 W HN 0.632 nan 8.180 nan 0.000 0.419 161 D N 6.232 126.837 120.400 0.341 0.000 2.608 161 D HA -0.062 4.578 4.640 0.000 0.000 0.224 161 D C -0.044 176.226 176.300 -0.050 0.000 1.123 161 D CA -0.042 54.019 54.000 0.103 0.000 1.030 161 D CB -0.370 40.503 40.800 0.122 0.000 1.093 161 D HN 0.476 nan 8.370 nan 0.000 0.497 162 W N 2.907 123.807 121.300 -0.667 0.000 2.257 162 W HA 0.000 4.660 4.660 0.000 0.000 0.337 162 W C -0.139 176.095 176.519 -0.476 0.000 1.321 162 W CA -0.288 56.579 57.345 -0.797 0.000 1.267 162 W CB 0.584 29.305 29.460 -1.232 0.000 1.187 162 W HN -0.020 nan 8.180 nan 0.000 0.565 163 R N 5.788 125.546 120.500 -1.237 0.000 2.360 163 R HA 0.129 4.469 4.340 0.000 0.000 0.318 163 R C -0.619 174.814 176.300 -1.445 0.000 0.950 163 R CA -1.096 54.223 56.100 -1.301 0.000 0.837 163 R CB 1.029 30.576 30.300 -1.255 0.000 1.165 163 R HN 0.706 nan 8.270 nan 0.000 0.458 164 N N 0.580 118.360 118.700 -1.534 0.000 2.440 164 N HA -0.009 4.731 4.740 0.000 0.000 0.265 164 N C 0.955 176.230 175.510 -0.392 0.000 1.239 164 N CA 1.083 53.543 53.050 -0.983 0.000 0.909 164 N CB 0.381 38.469 38.487 -0.666 0.000 1.066 164 N HN 0.791 nan 8.380 nan 0.000 0.474 165 G N 1.803 110.523 108.800 -0.133 0.000 2.196 165 G HA2 -0.256 3.704 3.960 0.000 0.000 0.268 165 G HA3 -0.256 3.704 3.960 0.000 0.000 0.268 165 G C -0.168 174.699 174.900 -0.054 0.000 0.975 165 G CA 0.205 45.279 45.100 -0.043 0.000 0.648 165 G HN 0.601 nan 8.290 nan 0.000 0.538 166 E N -0.198 119.935 120.200 -0.111 0.000 2.283 166 E HA 0.515 4.865 4.350 0.000 0.000 0.271 166 E C 0.475 177.128 176.600 0.089 0.000 1.031 166 E CA -0.732 55.643 56.400 -0.041 0.000 0.868 166 E CB 1.931 31.538 29.700 -0.154 0.000 1.094 166 E HN 0.110 nan 8.360 nan 0.000 0.401 167 V N 1.626 121.584 119.914 0.073 0.000 2.508 167 V HA 0.313 4.433 4.120 0.000 0.000 0.281 167 V C 0.260 176.305 176.094 -0.081 0.000 1.041 167 V CA -0.301 61.997 62.300 -0.003 0.000 1.016 167 V CB 0.848 32.671 31.823 0.000 0.000 0.984 167 V HN 0.693 nan 8.190 nan 0.000 0.478 168 A N 4.347 126.919 122.820 -0.415 0.000 2.304 168 A HA 0.669 4.989 4.320 0.000 0.000 0.323 168 A C -0.606 176.694 177.584 -0.474 0.000 1.195 168 A CA -0.720 50.868 52.037 -0.749 0.000 0.826 168 A CB 0.611 18.866 19.000 -1.242 0.000 1.184 168 A HN 0.755 nan 8.150 nan 0.000 0.496 169 D N 1.615 121.806 120.400 -0.349 0.000 2.233 169 D HA 0.490 5.130 4.640 0.000 0.000 0.240 169 D C -0.612 175.528 176.300 -0.268 0.000 1.074 169 D CA 0.133 53.999 54.000 -0.224 0.000 0.838 169 D CB 1.800 42.517 40.800 -0.139 0.000 1.124 169 D HN 0.166 nan 8.370 nan 0.000 0.475 170 V N 2.178 121.871 119.914 -0.369 0.000 2.604 170 V HA 0.482 4.602 4.120 0.000 0.000 0.305 170 V C -0.055 175.806 176.094 -0.389 0.000 1.043 170 V CA -0.834 61.194 62.300 -0.454 0.000 0.888 170 V CB 2.340 33.653 31.823 -0.851 0.000 0.995 170 V HN 0.246 nan 8.190 nan 0.000 0.429 171 V N 5.812 125.606 119.914 -0.199 0.000 2.483 171 V HA 0.543 4.663 4.120 0.000 0.000 0.297 171 V C -0.516 175.548 176.094 -0.049 0.000 1.027 171 V CA -0.303 61.938 62.300 -0.097 0.000 0.855 171 V CB 1.808 33.596 31.823 -0.058 0.000 0.995 171 V HN 0.704 nan 8.190 nan 0.000 0.424 172 I N 4.659 125.223 120.570 -0.010 0.000 2.406 172 I HA 0.587 4.757 4.170 0.000 0.000 0.290 172 I C 0.090 176.204 176.117 -0.004 0.000 0.999 172 I CA -0.276 61.042 61.300 0.030 0.000 1.124 172 I CB 2.372 40.425 38.000 0.090 0.000 1.289 172 I HN 0.714 nan 8.210 nan 0.000 0.441 173 T N 2.226 116.743 114.554 -0.061 0.000 2.863 173 T HA 0.505 4.855 4.350 0.000 0.000 0.285 173 T C -1.117 173.436 174.700 -0.245 0.000 1.009 173 T CA -0.762 61.240 62.100 -0.164 0.000 0.989 173 T CB 1.864 70.655 68.868 -0.128 0.000 1.004 173 T HN 0.390 nan 8.240 nan 0.000 0.455 174 Y N 2.032 121.955 120.300 -0.628 0.000 2.332 174 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 174 Y C -0.333 175.342 175.900 -0.374 0.000 0.978 174 Y CA -1.191 56.540 58.100 -0.614 0.000 1.205 174 Y CB 1.303 39.084 38.460 -1.132 0.000 1.131 174 Y HN 0.707 nan 8.280 nan 0.000 0.462 175 R N 4.949 124.989 120.500 -0.767 0.000 2.233 175 R HA 0.486 4.826 4.340 0.000 0.000 0.334 175 R C 0.959 176.808 176.300 -0.752 0.000 1.037 175 R CA 0.239 56.003 56.100 -0.559 0.000 0.920 175 R CB 1.154 31.252 30.300 -0.336 0.000 1.137 175 R HN 0.906 nan 8.270 nan 0.000 0.492 176 A N 6.265 128.750 122.820 -0.559 0.000 1.892 176 A HA -0.122 4.198 4.320 0.000 0.000 0.218 176 A C -0.341 177.123 177.584 -0.198 0.000 1.188 176 A CA 1.188 53.037 52.037 -0.313 0.000 0.631 176 A CB -1.095 17.906 19.000 0.002 0.000 0.822 176 A HN 0.542 nan 8.150 nan 0.000 0.447 177 P HA -0.153 nan 4.420 nan 0.000 0.217 177 P C 1.167 178.399 177.300 -0.114 0.000 1.148 177 P CA 2.150 65.188 63.100 -0.104 0.000 0.828 177 P CB -0.457 31.191 31.700 -0.087 0.000 0.783 178 T N -5.136 109.320 114.554 -0.164 0.000 3.054 178 T HA 0.237 4.587 4.350 0.000 0.000 0.255 178 T C 0.750 175.360 174.700 -0.150 0.000 1.035 178 T CA -0.376 61.642 62.100 -0.137 0.000 0.941 178 T CB -0.481 68.310 68.868 -0.129 0.000 1.026 178 T HN 0.041 nan 8.240 nan 0.000 0.533 179 K N 0.641 120.902 120.400 -0.231 0.000 3.069 179 K HA -0.141 4.179 4.320 0.000 0.000 0.267 179 K C -0.123 176.395 176.600 -0.136 0.000 1.082 179 K CA 0.540 56.731 56.287 -0.161 0.000 0.782 179 K CB -2.065 30.439 32.500 0.006 0.000 1.230 179 K HN 0.449 nan 8.250 nan 0.000 0.488 180 S N 0.855 116.374 115.700 -0.302 0.000 2.457 180 S HA 0.509 4.979 4.470 0.000 0.000 0.289 180 S C -0.732 173.790 174.600 -0.129 0.000 1.163 180 S CA -0.932 57.173 58.200 -0.158 0.000 1.078 180 S CB 0.829 63.941 63.200 -0.147 0.000 0.987 180 S HN 0.297 nan 8.310 nan 0.000 0.482 181 L N 5.833 127.095 121.223 0.065 0.000 2.298 181 L HA 0.612 4.952 4.340 0.000 0.000 0.284 181 L C -0.485 176.419 176.870 0.056 0.000 1.013 181 L CA 0.278 55.199 54.840 0.135 0.000 0.824 181 L CB 1.506 43.706 42.059 0.234 0.000 1.221 181 L HN 0.608 nan 8.230 nan 0.000 0.418 182 T N 4.408 118.972 114.554 0.017 0.000 2.807 182 T HA 0.623 4.973 4.350 0.000 0.000 0.279 182 T C -0.784 173.934 174.700 0.030 0.000 0.993 182 T CA -0.428 61.680 62.100 0.013 0.000 0.970 182 T CB 1.662 70.519 68.868 -0.018 0.000 0.950 182 T HN 0.298 nan 8.240 nan 0.000 0.441 183 V N 2.366 122.306 119.914 0.043 0.000 2.378 183 V HA 0.390 4.510 4.120 0.000 0.000 0.288 183 V C -0.198 175.924 176.094 0.048 0.000 1.016 183 V CA -0.819 61.516 62.300 0.059 0.000 0.840 183 V CB 1.333 33.200 31.823 0.072 0.000 0.994 183 V HN 1.045 nan 8.190 nan 0.000 0.431 184 C N 7.136 126.451 119.300 0.024 0.000 2.271 184 C HA 0.722 5.182 4.460 0.000 0.000 0.323 184 C C -0.275 174.706 174.990 -0.014 0.000 1.245 184 C CA -0.557 58.465 59.018 0.006 0.000 1.548 184 C CB -0.154 27.575 27.740 -0.018 0.000 2.214 184 C HN 0.905 nan 8.230 nan 0.000 0.477 185 L N 6.271 127.501 121.223 0.012 0.000 2.365 185 L HA 0.867 5.207 4.340 0.000 0.000 0.273 185 L C -0.285 176.552 176.870 -0.055 0.000 1.000 185 L CA 0.326 55.143 54.840 -0.038 0.000 0.819 185 L CB 1.820 43.897 42.059 0.031 0.000 1.284 185 L HN 0.770 nan 8.230 nan 0.000 0.418 186 S N 2.239 117.841 115.700 -0.163 0.000 2.541 186 S HA 0.535 5.005 4.470 0.000 0.000 0.271 186 S C -1.495 172.959 174.600 -0.244 0.000 1.133 186 S CA -0.673 57.457 58.200 -0.116 0.000 0.876 186 S CB 1.277 64.451 63.200 -0.043 0.000 1.105 186 S HN 0.462 nan 8.310 nan 0.000 0.470 187 Y N 2.731 123.031 120.300 -0.000 0.000 2.417 187 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 187 Y C -1.542 174.339 175.900 -0.032 0.000 0.961 187 Y CA -1.967 56.114 58.100 -0.031 0.000 1.215 187 Y CB 1.539 39.979 38.460 -0.034 0.000 1.120 187 Y HN 0.539 nan 8.280 nan 0.000 0.499 188 P HA -0.215 nan 4.420 nan 0.000 0.218 188 P C 1.443 178.769 177.300 0.044 0.000 1.148 188 P CA 1.842 64.967 63.100 0.042 0.000 0.822 188 P CB 0.260 31.969 31.700 0.014 0.000 0.784 189 S N 0.642 116.375 115.700 0.055 0.000 2.400 189 S HA -0.158 4.312 4.470 0.000 0.000 0.232 189 S C 1.360 175.960 174.600 -0.000 0.000 1.025 189 S CA 1.663 59.873 58.200 0.016 0.000 0.993 189 S CB -0.929 62.268 63.200 -0.006 0.000 0.808 189 S HN 0.282 nan 8.310 nan 0.000 0.478 190 D N -1.742 118.667 120.400 0.014 0.000 2.538 190 D HA 0.251 4.891 4.640 0.000 0.000 0.241 190 D C 1.172 177.484 176.300 0.019 0.000 1.297 190 D CA 0.414 54.410 54.000 -0.006 0.000 0.804 190 D CB -0.249 40.520 40.800 -0.052 0.000 1.122 190 D HN 0.602 nan 8.370 nan 0.000 0.519 191 G N 0.368 109.199 108.800 0.051 0.000 2.179 191 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 191 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 191 G C 0.429 175.378 174.900 0.081 0.000 0.977 191 G CA 0.416 45.548 45.100 0.053 0.000 0.641 191 G HN 0.443 nan 8.290 nan 0.000 0.533 192 T N 1.661 116.289 114.554 0.124 0.000 2.902 192 T HA 0.479 4.829 4.350 0.000 0.000 0.301 192 T C 0.310 175.140 174.700 0.217 0.000 1.012 192 T CA 1.117 63.320 62.100 0.171 0.000 1.151 192 T CB 1.121 70.108 68.868 0.198 0.000 0.946 192 T HN 0.446 nan 8.240 nan 0.000 0.542 193 S N 3.709 119.507 115.700 0.164 0.000 2.547 193 S HA 0.570 5.040 4.470 0.000 0.000 0.281 193 S C -0.712 173.978 174.600 0.150 0.000 1.118 193 S CA -1.078 57.203 58.200 0.134 0.000 0.947 193 S CB 1.365 64.611 63.200 0.076 0.000 1.053 193 S HN 0.628 nan 8.310 nan 0.000 0.482 194 N N 1.557 120.354 118.700 0.161 0.000 2.225 194 N HA 0.654 5.394 4.740 0.000 0.000 0.298 194 N C -1.298 174.284 175.510 0.120 0.000 1.076 194 N CA -0.469 52.684 53.050 0.172 0.000 0.792 194 N CB 2.378 41.035 38.487 0.284 0.000 1.498 194 N HN 0.663 nan 8.380 nan 0.000 0.474 195 I N 0.963 121.593 120.570 0.100 0.000 2.894 195 I HA 0.605 4.775 4.170 0.000 0.000 0.302 195 I C -1.774 174.385 176.117 0.071 0.000 1.188 195 I CA -0.892 60.452 61.300 0.072 0.000 1.014 195 I CB 2.149 40.177 38.000 0.048 0.000 1.242 195 I HN 0.473 nan 8.210 nan 0.000 0.430 196 I N 5.216 125.822 120.570 0.060 0.000 2.710 196 I HA 0.527 4.697 4.170 0.000 0.000 0.290 196 I C -1.183 174.963 176.117 0.047 0.000 1.318 196 I CA 0.262 61.597 61.300 0.058 0.000 1.045 196 I CB 2.243 40.285 38.000 0.071 0.000 1.307 196 I HN 0.659 nan 8.210 nan 0.000 0.424 197 T N 3.963 118.542 114.554 0.041 0.000 2.900 197 T HA 1.020 5.370 4.350 0.000 0.000 0.295 197 T C -0.846 173.879 174.700 0.041 0.000 1.044 197 T CA -0.235 61.886 62.100 0.035 0.000 0.995 197 T CB 1.799 70.676 68.868 0.015 0.000 1.072 197 T HN 1.279 nan 8.240 nan 0.000 0.473 198 A N 1.361 124.211 122.820 0.050 0.000 2.587 198 A HA 0.786 5.106 4.320 0.000 0.000 0.293 198 A C -0.347 177.275 177.584 0.063 0.000 1.087 198 A CA -0.922 51.148 52.037 0.054 0.000 0.692 198 A CB 1.665 20.703 19.000 0.065 0.000 1.291 198 A HN 0.823 nan 8.150 nan 0.000 0.407 199 S N 0.028 115.760 115.700 0.054 0.000 2.489 199 S HA 0.591 5.061 4.470 0.000 0.000 0.277 199 S C -0.622 174.031 174.600 0.089 0.000 1.230 199 S CA -0.262 57.974 58.200 0.060 0.000 1.053 199 S CB 0.554 63.773 63.200 0.031 0.000 0.955 199 S HN 0.856 nan 8.310 nan 0.000 0.488 200 V N 3.447 123.451 119.914 0.150 0.000 2.711 200 V HA 0.307 4.427 4.120 0.000 0.000 0.304 200 V C -0.910 175.292 176.094 0.181 0.000 1.097 200 V CA -0.992 61.394 62.300 0.143 0.000 0.906 200 V CB 2.155 34.061 31.823 0.138 0.000 1.015 200 V HN 0.734 nan 8.190 nan 0.000 0.427 201 D N 3.820 124.270 120.400 0.083 0.000 2.428 201 D HA 0.389 5.029 4.640 0.000 0.000 0.221 201 D C 1.053 177.342 176.300 -0.020 0.000 1.123 201 D CA -0.188 53.844 54.000 0.053 0.000 0.869 201 D CB 1.263 42.056 40.800 -0.011 0.000 1.032 201 D HN 0.449 nan 8.370 nan 0.000 0.506 202 L N 3.267 124.473 121.223 -0.028 0.000 2.042 202 L HA -0.155 4.185 4.340 0.000 0.000 0.210 202 L C 2.409 179.165 176.870 -0.190 0.000 1.076 202 L CA 0.942 55.726 54.840 -0.093 0.000 0.749 202 L CB -0.324 41.678 42.059 -0.095 0.000 0.893 202 L HN 0.433 nan 8.230 nan 0.000 0.432 203 K N 0.533 120.699 120.400 -0.391 0.000 2.152 203 K HA -0.194 4.126 4.320 0.000 0.000 0.206 203 K C 2.023 178.245 176.600 -0.630 0.000 1.048 203 K CA 1.404 57.107 56.287 -0.974 0.000 0.933 203 K CB 0.002 31.965 32.500 -0.894 0.000 0.721 203 K HN 0.308 nan 8.250 nan 0.000 0.447 204 A N 0.154 122.792 122.820 -0.304 0.000 2.016 204 A HA 0.013 4.333 4.320 0.000 0.000 0.217 204 A C 1.791 179.331 177.584 -0.073 0.000 1.162 204 A CA 0.842 52.779 52.037 -0.166 0.000 0.662 204 A CB -0.035 18.902 19.000 -0.104 0.000 0.812 204 A HN 0.258 nan 8.150 nan 0.000 0.450 205 I N -0.922 119.621 120.570 -0.046 0.000 3.039 205 I HA 0.173 4.343 4.170 0.000 0.000 0.270 205 I C 0.432 176.592 176.117 0.072 0.000 1.150 205 I CA 0.487 61.798 61.300 0.018 0.000 1.448 205 I CB 0.090 38.104 38.000 0.023 0.000 1.197 205 I HN 0.095 nan 8.210 nan 0.000 0.450 206 L N 1.740 123.028 121.223 0.109 0.000 2.352 206 L HA 0.452 4.792 4.340 0.000 0.000 0.269 206 L C -2.238 174.870 176.870 0.396 0.000 1.034 206 L CA -1.931 53.026 54.840 0.195 0.000 0.806 206 L CB 0.637 42.796 42.059 0.167 0.000 1.244 206 L HN -0.145 nan 8.230 nan 0.000 0.447 207 P HA 0.130 nan 4.420 nan 0.000 0.277 207 P C -0.157 177.161 177.300 0.030 0.000 1.271 207 P CA -0.383 62.860 63.100 0.239 0.000 0.795 207 P CB 0.885 32.659 31.700 0.123 0.000 1.101 208 E N -0.632 119.298 120.200 -0.451 0.000 2.110 208 E HA -0.141 4.209 4.350 0.000 0.000 0.193 208 E C -0.102 176.096 176.600 -0.669 0.000 0.988 208 E CA 1.435 57.250 56.400 -0.975 0.000 0.804 208 E CB -0.096 29.008 29.700 -0.992 0.000 0.745 208 E HN 0.462 nan 8.360 nan 0.000 0.458 209 W N 0.985 122.171 121.300 -0.190 0.000 2.429 209 W HA 0.351 5.011 4.660 0.000 0.000 0.314 209 W C -0.302 176.178 176.519 -0.066 0.000 1.062 209 W CA -0.773 56.507 57.345 -0.108 0.000 1.211 209 W CB 1.193 30.592 29.460 -0.101 0.000 1.305 209 W HN -0.242 nan 8.180 nan 0.000 0.476 210 V N -0.000 119.990 119.914 0.126 0.000 3.141 210 V HA 0.812 4.932 4.120 0.000 0.000 0.312 210 V C -0.454 175.649 176.094 0.016 0.000 1.157 210 V CA -1.128 61.201 62.300 0.049 0.000 1.041 210 V CB 1.872 33.686 31.823 -0.016 0.000 1.071 210 V HN 0.313 nan 8.190 nan 0.000 0.441 211 S N 0.872 116.539 115.700 -0.056 0.000 2.482 211 S HA 0.813 5.284 4.470 0.000 0.000 0.303 211 S C -0.379 174.038 174.600 -0.305 0.000 1.091 211 S CA -0.391 57.738 58.200 -0.118 0.000 1.057 211 S CB 1.542 64.688 63.200 -0.090 0.000 1.031 211 S HN 1.539 nan 8.310 nan 0.000 0.485 212 V N 0.522 120.214 119.914 -0.370 0.000 2.769 212 V HA 1.113 5.233 4.120 0.000 0.000 0.312 212 V C 0.328 176.025 176.094 -0.662 0.000 1.058 212 V CA -0.171 61.739 62.300 -0.649 0.000 0.952 212 V CB 1.005 32.480 31.823 -0.579 0.000 1.019 212 V HN 1.070 nan 8.190 nan 0.000 0.445 213 G N 1.713 109.748 108.800 -1.276 0.000 2.335 213 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 213 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 213 G C -1.951 172.028 174.900 -1.535 0.000 1.261 213 G CA -0.738 43.646 45.100 -1.193 0.000 0.871 213 G HN 0.748 nan 8.290 nan 0.000 0.491 214 F N 0.816 120.458 119.950 -0.513 0.000 2.561 214 F HA 0.829 5.356 4.527 0.000 0.000 0.321 214 F C 0.679 176.515 175.800 0.061 0.000 1.065 214 F CA -0.295 57.555 58.000 -0.250 0.000 0.934 214 F CB 2.689 41.448 39.000 -0.402 0.000 1.215 214 F HN 0.716 nan 8.300 nan 0.000 0.471 215 S N 0.239 116.078 115.700 0.231 0.000 2.579 215 S HA 0.992 5.463 4.470 0.000 0.000 0.272 215 S C -0.828 173.767 174.600 -0.008 0.000 1.141 215 S CA -0.469 57.781 58.200 0.083 0.000 0.843 215 S CB 2.028 65.171 63.200 -0.095 0.000 1.122 215 S HN 1.288 nan 8.310 nan 0.000 0.468 216 G N -0.980 107.819 108.800 -0.002 0.000 2.559 216 G HA2 0.769 4.729 3.960 0.000 0.000 0.291 216 G HA3 0.769 4.729 3.960 0.000 0.000 0.291 216 G C -0.628 174.272 174.900 -0.001 0.000 1.424 216 G CA -0.245 44.817 45.100 -0.064 0.000 0.786 216 G HN 1.576 nan 8.290 nan 0.000 0.485 217 G N -1.908 106.854 108.800 -0.063 0.000 2.673 217 G HA2 0.632 4.593 3.960 0.000 0.000 0.292 217 G HA3 0.632 4.593 3.960 0.000 0.000 0.292 217 G C -1.890 173.040 174.900 0.050 0.000 1.450 217 G CA -0.380 44.730 45.100 0.016 0.000 0.837 217 G HN 1.287 nan 8.290 nan 0.000 0.505 218 V N 1.558 121.526 119.914 0.089 0.000 2.340 218 V HA 0.500 4.620 4.120 0.000 0.000 0.277 218 V C 1.117 177.232 176.094 0.035 0.000 1.017 218 V CA 0.298 62.662 62.300 0.106 0.000 0.820 218 V CB 1.077 33.001 31.823 0.168 0.000 1.028 218 V HN 1.123 nan 8.190 nan 0.000 0.436 219 G N 3.282 112.059 108.800 -0.039 0.000 2.511 219 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 219 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 219 G C 0.527 175.366 174.900 -0.102 0.000 1.133 219 G CA 0.142 45.191 45.100 -0.084 0.000 0.792 219 G HN 0.612 nan 8.290 nan 0.000 0.539 220 N N -0.536 118.098 118.700 -0.110 0.000 2.540 220 N HA 0.430 5.170 4.740 0.000 0.000 0.275 220 N C 1.175 176.681 175.510 -0.007 0.000 1.053 220 N CA -0.110 52.882 53.050 -0.098 0.000 0.876 220 N CB 1.440 39.808 38.487 -0.199 0.000 1.284 220 N HN -0.058 nan 8.380 nan 0.000 0.518 221 A N 3.027 125.862 122.820 0.025 0.000 2.076 221 A HA -0.118 4.202 4.320 0.000 0.000 0.220 221 A C 1.978 179.605 177.584 0.071 0.000 1.160 221 A CA 1.908 53.989 52.037 0.073 0.000 0.653 221 A CB -0.387 18.629 19.000 0.027 0.000 0.801 221 A HN 0.735 nan 8.150 nan 0.000 0.455 222 A N -0.659 122.176 122.820 0.025 0.000 2.067 222 A HA 0.039 4.359 4.320 0.000 0.000 0.217 222 A C 1.157 178.767 177.584 0.043 0.000 1.156 222 A CA 0.898 52.947 52.037 0.020 0.000 0.683 222 A CB -0.087 18.907 19.000 -0.011 0.000 0.808 222 A HN 0.566 nan 8.150 nan 0.000 0.455 223 E N -0.670 119.554 120.200 0.040 0.000 3.582 223 E HA 0.237 4.587 4.350 0.000 0.000 0.217 223 E C -1.010 175.637 176.600 0.077 0.000 1.092 223 E CA -0.632 55.789 56.400 0.036 0.000 1.365 223 E CB 0.165 29.841 29.700 -0.039 0.000 1.278 223 E HN 0.498 nan 8.360 nan 0.000 0.439 224 F N 3.085 123.029 119.950 -0.010 0.000 2.506 224 F HA 0.068 4.595 4.527 0.000 0.000 0.351 224 F C 0.464 176.267 175.800 0.006 0.000 1.136 224 F CA 0.204 58.206 58.000 0.003 0.000 1.298 224 F CB 0.520 39.524 39.000 0.007 0.000 1.145 224 F HN 0.136 nan 8.300 nan 0.000 0.593 225 E N 2.181 121.722 120.200 -1.099 0.000 2.390 225 E HA 0.374 4.724 4.350 0.000 0.000 0.280 225 E C -1.564 174.312 176.600 -1.207 0.000 0.992 225 E CA -1.029 54.844 56.400 -0.878 0.000 0.790 225 E CB 1.364 30.809 29.700 -0.424 0.000 1.248 225 E HN 0.587 nan 8.360 nan 0.000 0.447 226 T N -0.852 113.263 114.554 -0.731 0.000 2.847 226 T HA 0.386 4.736 4.350 0.000 0.000 0.279 226 T C -0.144 174.203 174.700 -0.589 0.000 0.984 226 T CA -0.591 61.220 62.100 -0.482 0.000 0.988 226 T CB 0.758 69.555 68.868 -0.117 0.000 1.040 226 T HN 0.565 nan 8.240 nan 0.000 0.528 227 H N 0.924 120.007 119.070 0.021 0.000 2.490 227 H HA 0.302 4.858 4.556 0.000 0.000 0.230 227 H C -1.209 174.140 175.328 0.034 0.000 1.417 227 H CA -0.658 55.429 56.048 0.065 0.000 1.449 227 H CB 0.255 30.033 29.762 0.027 0.000 1.649 227 H HN 0.627 nan 8.280 nan 0.000 0.519 228 D N 2.118 122.604 120.400 0.143 0.000 2.232 228 D HA 0.173 4.813 4.640 0.000 0.000 0.242 228 D C 0.491 176.843 176.300 0.087 0.000 1.093 228 D CA -0.443 53.608 54.000 0.084 0.000 0.845 228 D CB 3.002 43.860 40.800 0.097 0.000 1.124 228 D HN 0.247 nan 8.370 nan 0.000 0.467 229 V N 1.373 121.249 119.914 -0.063 0.000 2.398 229 V HA 0.223 4.343 4.120 0.000 0.000 0.286 229 V C 0.244 176.436 176.094 0.163 0.000 1.026 229 V CA -0.539 61.724 62.300 -0.061 0.000 0.868 229 V CB 1.330 32.794 31.823 -0.599 0.000 0.982 229 V HN 0.300 nan 8.190 nan 0.000 0.443 230 L N 4.730 126.128 121.223 0.291 0.000 2.202 230 L HA 0.344 4.684 4.340 0.000 0.000 0.205 230 L C 1.270 178.420 176.870 0.466 0.000 1.083 230 L CA 1.547 56.599 54.840 0.354 0.000 0.790 230 L CB -0.615 41.581 42.059 0.228 0.000 0.942 230 L HN 1.087 nan 8.230 nan 0.000 0.452 231 S N -3.385 112.607 115.700 0.487 0.000 2.596 231 S HA 0.577 5.047 4.470 0.000 0.000 0.270 231 S C -1.918 173.096 174.600 0.691 0.000 1.155 231 S CA -0.774 57.683 58.200 0.427 0.000 0.827 231 S CB 2.131 65.500 63.200 0.282 0.000 1.130 231 S HN 0.085 nan 8.310 nan 0.000 0.467 232 W N 1.547 123.116 121.300 0.448 0.000 3.405 232 W HA 0.636 5.296 4.660 0.000 0.000 0.329 232 W C -2.687 174.099 176.519 0.445 0.000 1.142 232 W CA -1.298 56.413 57.345 0.611 0.000 1.235 232 W CB 1.144 31.156 29.460 0.920 0.000 1.341 232 W HN 0.858 nan 8.180 nan 0.000 0.481 233 Y N 7.203 127.694 120.300 0.319 0.000 2.409 233 Y HA 0.751 5.301 4.550 0.000 0.000 0.343 233 Y C -2.002 173.720 175.900 -0.297 0.000 0.973 233 Y CA -1.800 56.222 58.100 -0.130 0.000 1.064 233 Y CB 1.488 39.929 38.460 -0.033 0.000 1.207 233 Y HN 0.270 nan 8.280 nan 0.000 0.452 234 F N 3.857 122.733 119.950 -1.791 0.000 2.608 234 F HA 0.713 5.240 4.527 0.000 0.000 0.309 234 F C -1.518 173.411 175.800 -1.453 0.000 1.103 234 F CA -0.206 56.872 58.000 -1.536 0.000 0.954 234 F CB 2.045 39.950 39.000 -1.824 0.000 1.267 234 F HN 0.542 nan 8.300 nan 0.000 0.444 235 T N 2.519 116.154 114.554 -1.532 0.000 2.916 235 T HA 0.691 5.041 4.350 0.000 0.000 0.305 235 T C -1.265 172.954 174.700 -0.802 0.000 1.119 235 T CA -0.923 60.640 62.100 -0.896 0.000 1.008 235 T CB 1.643 70.215 68.868 -0.494 0.000 1.129 235 T HN 0.717 nan 8.240 nan 0.000 0.480 236 S N 1.752 117.240 115.700 -0.353 0.000 2.541 236 S HA 0.756 5.226 4.470 0.000 0.000 0.271 236 S C -1.528 173.055 174.600 -0.028 0.000 1.133 236 S CA -0.899 57.234 58.200 -0.112 0.000 0.876 236 S CB 2.078 65.309 63.200 0.052 0.000 1.105 236 S HN 0.852 nan 8.310 nan 0.000 0.470 237 N N 1.478 120.190 118.700 0.020 0.000 2.493 237 N HA 0.273 5.013 4.740 0.000 0.000 0.279 237 N C -1.798 173.736 175.510 0.039 0.000 1.082 237 N CA -0.501 52.559 53.050 0.017 0.000 0.963 237 N CB 1.477 39.961 38.487 -0.005 0.000 1.627 237 N HN 0.706 nan 8.380 nan 0.000 0.499 238 L N 2.755 123.996 121.223 0.031 0.000 2.315 238 L HA 0.493 4.833 4.340 0.000 0.000 0.283 238 L C 0.613 177.502 176.870 0.031 0.000 1.089 238 L CA 0.648 55.511 54.840 0.038 0.000 0.833 238 L CB 0.688 42.757 42.059 0.018 0.000 1.170 238 L HN 0.852 nan 8.230 nan 0.000 0.442 239 E N 0.000 120.222 120.200 0.037 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440