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 1qgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE TNATGERNLA LIQEVLEVFP ETARKERRKH MMVSDPKMKS VGKCIISNRK DATA SEQUENCE SQPGVMTVRG CAYAGSKGVV FGPIKDMAHI SHGPVGCGQY SRAGRRNYYT DATA SEQUENCE GVSGVDSFGT LNFTSDFQER DIVFGGDKKL SKLIEEMELL FPLTKGITIQ DATA SEQUENCE SECPVGLIGD DISAVANASS KALDKPVIPV RCEGFRGVSQ SLGHHIANDV DATA SEQUENCE VRDWILNNRE GQPFETTPYD VAIIGDYNIG GDAWASRILL EEMGLRVVAQ DATA SEQUENCE WSGDGTLVEM ENTPFVKLNL VHCYRSMNYI ARHMEEKHQI PWMEYNFFGP DATA SEQUENCE TKIAESLRKI ADQFDDTIRA NAEAVIARYE GQMAAIIAKY RPRLEGRKVL DATA SEQUENCE LYMGGLRPRH VIGAYEDLGM EIIAAGYEFA HNDDYDRTLP DLKEGTLLFD DATA SEQUENCE DASSYELEAF VKALKPDLIG SGIKEKYIFQ KMGVPFRQMH SWDYSGPYHG DATA SEQUENCE YDGFAIFARD MDMTLNNPAW NELTAPWL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 N N 1.135 119.830 118.700 -0.008 0.000 2.431 2 N HA 0.595 5.335 4.740 -0.000 0.000 0.289 2 N C 1.538 177.042 175.510 -0.010 0.000 1.277 2 N CA 0.143 53.187 53.050 -0.009 0.000 0.972 2 N CB -0.231 38.250 38.487 -0.010 0.000 1.143 2 N HN 0.759 nan 8.380 nan 0.000 0.578 3 A N -0.858 121.956 122.820 -0.010 0.000 1.972 3 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 3 A C 1.966 179.542 177.584 -0.014 0.000 1.169 3 A CA 1.825 53.855 52.037 -0.011 0.000 0.635 3 A CB -1.395 17.599 19.000 -0.010 0.000 0.810 3 A HN 0.778 nan 8.150 nan 0.000 0.446 4 T N -0.344 114.199 114.554 -0.017 0.000 2.737 4 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 4 T C 2.015 176.700 174.700 -0.025 0.000 1.038 4 T CA 1.341 63.427 62.100 -0.024 0.000 1.144 4 T CB -0.607 68.246 68.868 -0.026 0.000 0.866 4 T HN 0.564 nan 8.240 nan 0.000 0.434 5 G N 1.023 109.811 108.800 -0.020 0.000 2.440 5 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 5 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 5 G C 1.746 176.635 174.900 -0.017 0.000 1.154 5 G CA 1.593 46.681 45.100 -0.019 0.000 0.767 5 G HN 0.637 nan 8.290 nan 0.000 0.552 6 E N 0.479 120.671 120.200 -0.013 0.000 2.051 6 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 6 E C 2.556 179.151 176.600 -0.009 0.000 0.991 6 E CA 1.757 58.152 56.400 -0.008 0.000 0.799 6 E CB -0.694 29.002 29.700 -0.006 0.000 0.748 6 E HN 0.364 nan 8.360 nan 0.000 0.449 7 R N 0.682 121.174 120.500 -0.013 0.000 2.081 7 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 7 R C 2.381 178.670 176.300 -0.019 0.000 1.131 7 R CA 1.313 57.405 56.100 -0.014 0.000 0.960 7 R CB -1.081 29.208 30.300 -0.017 0.000 0.856 7 R HN 0.694 nan 8.270 nan 0.000 0.436 8 N N 0.612 119.292 118.700 -0.034 0.000 2.188 8 N HA 0.025 4.764 4.740 -0.000 0.000 0.184 8 N C 1.827 177.315 175.510 -0.037 0.000 1.018 8 N CA 1.235 54.251 53.050 -0.057 0.000 0.858 8 N CB -0.302 38.136 38.487 -0.082 0.000 0.989 8 N HN 0.276 nan 8.380 nan 0.000 0.426 9 L N 0.473 121.685 121.223 -0.017 0.000 2.083 9 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 9 L C 2.326 179.206 176.870 0.016 0.000 1.083 9 L CA 1.060 55.900 54.840 0.001 0.000 0.752 9 L CB -0.428 41.632 42.059 0.002 0.000 0.899 9 L HN 0.116 nan 8.230 nan 0.000 0.433 10 A N -0.107 122.721 122.820 0.013 0.000 1.930 10 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 10 A C 2.188 179.795 177.584 0.037 0.000 1.175 10 A CA 1.432 53.483 52.037 0.023 0.000 0.627 10 A CB -0.563 18.446 19.000 0.015 0.000 0.815 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 L N -0.114 121.128 121.223 0.032 0.000 2.093 11 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 11 L C 2.133 179.075 176.870 0.119 0.000 1.085 11 L CA 1.549 56.427 54.840 0.063 0.000 0.755 11 L CB -0.396 41.685 42.059 0.036 0.000 0.904 11 L HN 0.415 nan 8.230 nan 0.000 0.435 12 I N -0.954 119.676 120.570 0.100 0.000 2.127 12 I HA -0.364 3.805 4.170 -0.000 0.000 0.241 12 I C 2.757 178.961 176.117 0.144 0.000 1.075 12 I CA 1.724 63.114 61.300 0.152 0.000 1.334 12 I CB -0.588 37.466 38.000 0.090 0.000 1.040 12 I HN 0.374 nan 8.210 nan 0.000 0.405 13 Q N 0.600 120.458 119.800 0.096 0.000 2.084 13 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 13 Q C 2.318 178.377 176.000 0.098 0.000 0.978 13 Q CA 2.173 58.029 55.803 0.088 0.000 0.844 13 Q CB -0.405 28.368 28.738 0.059 0.000 0.898 13 Q HN 0.694 nan 8.270 nan 0.000 0.426 14 E N -0.590 119.665 120.200 0.091 0.000 2.058 14 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 14 E C 2.187 178.857 176.600 0.116 0.000 0.997 14 E CA 1.330 57.782 56.400 0.086 0.000 0.801 14 E CB -1.129 28.613 29.700 0.069 0.000 0.746 14 E HN 0.616 nan 8.360 nan 0.000 0.450 15 V N 1.017 121.020 119.914 0.148 0.000 2.343 15 V HA -0.177 3.942 4.120 -0.000 0.000 0.247 15 V C 2.377 178.615 176.094 0.239 0.000 1.051 15 V CA 1.671 64.078 62.300 0.178 0.000 1.036 15 V CB -0.548 31.363 31.823 0.145 0.000 0.654 15 V HN 0.388 nan 8.190 nan 0.000 0.451 16 L N 0.197 121.578 121.223 0.263 0.000 2.552 16 L HA -0.035 4.304 4.340 -0.000 0.000 0.227 16 L C 2.803 179.832 176.870 0.265 0.000 1.146 16 L CA 1.092 56.159 54.840 0.378 0.000 0.858 16 L CB -1.129 41.087 42.059 0.261 0.000 0.969 16 L HN 0.581 nan 8.230 nan 0.000 0.451 17 E N 0.238 120.526 120.200 0.146 0.000 2.265 17 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 17 E C 2.221 178.837 176.600 0.027 0.000 0.996 17 E CA 1.473 57.922 56.400 0.083 0.000 0.832 17 E CB -0.721 29.016 29.700 0.062 0.000 0.756 17 E HN 0.285 nan 8.360 nan 0.000 0.491 18 V N -0.659 119.220 119.914 -0.058 0.000 2.719 18 V HA 0.142 4.262 4.120 -0.000 0.000 0.252 18 V C 0.390 176.325 176.094 -0.265 0.000 1.065 18 V CA 0.367 62.519 62.300 -0.248 0.000 1.086 18 V CB -0.551 30.917 31.823 -0.591 0.000 0.700 18 V HN 0.472 nan 8.190 nan 0.000 0.467 19 F N 1.833 121.703 119.950 -0.132 0.000 2.484 19 F HA 0.413 4.939 4.527 -0.001 0.000 0.360 19 F C -1.409 174.350 175.800 -0.069 0.000 1.101 19 F CA -2.262 55.672 58.000 -0.110 0.000 1.251 19 F CB -0.389 38.566 39.000 -0.075 0.000 1.132 19 F HN 0.084 nan 8.300 nan 0.000 0.570 20 P HA -0.064 nan 4.420 nan 0.000 0.267 20 P C 0.705 178.054 177.300 0.082 0.000 1.195 20 P CA 0.063 63.206 63.100 0.073 0.000 0.773 20 P CB 0.630 32.363 31.700 0.054 0.000 0.837 21 E N 0.663 120.891 120.200 0.046 0.000 2.085 21 E HA -0.144 4.205 4.350 -0.000 0.000 0.194 21 E C 1.730 178.342 176.600 0.020 0.000 0.994 21 E CA 1.750 58.170 56.400 0.033 0.000 0.801 21 E CB -0.605 29.108 29.700 0.022 0.000 0.743 21 E HN 0.493 nan 8.360 nan 0.000 0.453 22 T N 1.011 115.574 114.554 0.016 0.000 2.684 22 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 22 T C 1.897 176.588 174.700 -0.013 0.000 1.036 22 T CA 1.586 63.689 62.100 0.005 0.000 1.148 22 T CB -0.173 68.700 68.868 0.008 0.000 0.863 22 T HN 0.273 nan 8.240 nan 0.000 0.436 23 A N 1.205 124.018 122.820 -0.012 0.000 1.897 23 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 23 A C 2.408 179.869 177.584 -0.204 0.000 1.181 23 A CA 1.724 53.707 52.037 -0.089 0.000 0.620 23 A CB -0.751 18.236 19.000 -0.022 0.000 0.821 23 A HN 0.324 nan 8.150 nan 0.000 0.443 24 R N -0.325 120.107 120.500 -0.112 0.000 2.083 24 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 24 R C 2.692 178.939 176.300 -0.087 0.000 1.137 24 R CA 2.726 58.761 56.100 -0.108 0.000 0.951 24 R CB -1.494 28.837 30.300 0.052 0.000 0.851 24 R HN 0.758 nan 8.270 nan 0.000 0.434 25 K N 0.968 121.344 120.400 -0.040 0.000 2.020 25 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 25 K C 2.170 178.756 176.600 -0.023 0.000 1.050 25 K CA 1.904 58.179 56.287 -0.019 0.000 0.929 25 K CB -1.091 31.404 32.500 -0.007 0.000 0.714 25 K HN 0.590 nan 8.250 nan 0.000 0.443 26 E N 0.188 120.367 120.200 -0.035 0.000 2.038 26 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 26 E C 2.236 178.865 176.600 0.050 0.000 1.000 26 E CA 1.067 57.470 56.400 0.005 0.000 0.803 26 E CB -0.070 29.620 29.700 -0.016 0.000 0.750 26 E HN 0.363 nan 8.360 nan 0.000 0.448 27 R N 0.498 120.928 120.500 -0.117 0.000 2.193 27 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 27 R C 2.265 178.579 176.300 0.024 0.000 1.110 27 R CA 0.811 56.828 56.100 -0.138 0.000 0.988 27 R CB -0.637 29.325 30.300 -0.563 0.000 0.871 27 R HN 0.046 nan 8.270 nan 0.000 0.458 28 R N 0.955 121.464 120.500 0.015 0.000 2.189 28 R HA -0.049 4.291 4.340 -0.000 0.000 0.218 28 R C 1.579 177.908 176.300 0.049 0.000 1.074 28 R CA 1.113 57.240 56.100 0.046 0.000 0.991 28 R CB -0.014 30.303 30.300 0.028 0.000 0.883 28 R HN -0.157 nan 8.270 nan 0.000 0.457 29 K N -0.489 119.935 120.400 0.041 0.000 2.487 29 K HA 0.088 4.408 4.320 -0.000 0.000 0.192 29 K C 0.481 176.989 176.600 -0.152 0.000 1.027 29 K CA 0.577 56.831 56.287 -0.054 0.000 1.054 29 K CB -0.253 32.184 32.500 -0.104 0.000 0.824 29 K HN 0.512 nan 8.250 nan 0.000 0.510 30 H N 0.098 119.164 119.070 -0.006 0.000 2.505 30 H HA 0.328 4.884 4.556 -0.001 0.000 0.289 30 H C 0.448 175.818 175.328 0.071 0.000 1.052 30 H CA 0.151 56.206 56.048 0.011 0.000 1.156 30 H CB 0.059 29.856 29.762 0.060 0.000 1.507 30 H HN 0.368 nan 8.280 nan 0.000 0.548 31 M N 0.030 119.710 119.600 0.132 0.000 2.520 31 M HA 0.525 5.004 4.480 -0.000 0.000 0.280 31 M C -1.236 175.099 176.300 0.058 0.000 1.232 31 M CA -1.031 54.358 55.300 0.147 0.000 0.892 31 M CB 3.537 36.259 32.600 0.204 0.000 1.728 31 M HN 0.026 nan 8.290 nan 0.000 0.475 32 M N 1.394 121.023 119.600 0.049 0.000 2.949 32 M HA 0.833 5.313 4.480 -0.000 0.000 0.270 32 M C -1.708 174.602 176.300 0.017 0.000 1.221 32 M CA -0.944 54.367 55.300 0.018 0.000 0.818 32 M CB 2.329 34.929 32.600 -0.000 0.000 1.635 32 M HN 0.748 nan 8.290 nan 0.000 0.492 33 V N -0.168 119.750 119.914 0.005 0.000 2.628 33 V HA 0.874 4.994 4.120 -0.000 0.000 0.306 33 V C -0.052 176.046 176.094 0.007 0.000 1.045 33 V CA -0.237 62.062 62.300 -0.001 0.000 0.905 33 V CB 1.323 33.138 31.823 -0.013 0.000 0.997 33 V HN 1.044 nan 8.190 nan 0.000 0.436 34 S N 2.132 117.838 115.700 0.009 0.000 2.601 34 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 34 S C -0.508 174.094 174.600 0.005 0.000 1.305 34 S CA -0.439 57.769 58.200 0.013 0.000 1.022 34 S CB 1.476 64.686 63.200 0.018 0.000 0.940 34 S HN 1.029 nan 8.310 nan 0.000 0.525 35 D N 0.849 121.253 120.400 0.006 0.000 2.593 35 D HA 0.401 5.041 4.640 -0.000 0.000 0.251 35 D C -1.859 174.441 176.300 0.000 0.000 1.140 35 D CA -2.309 51.691 54.000 0.001 0.000 0.855 35 D CB 2.038 42.838 40.800 0.000 0.000 1.267 35 D HN 0.250 nan 8.370 nan 0.000 0.532 36 P HA -0.077 nan 4.420 nan 0.000 0.222 36 P C 1.083 178.381 177.300 -0.005 0.000 1.147 36 P CA 1.013 64.110 63.100 -0.004 0.000 0.790 36 P CB 0.191 31.888 31.700 -0.006 0.000 0.780 37 K N 0.132 120.529 120.400 -0.004 0.000 2.148 37 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 37 K C 1.425 178.023 176.600 -0.004 0.000 1.050 37 K CA 0.760 57.044 56.287 -0.005 0.000 0.942 37 K CB -1.187 nan 32.500 nan 0.000 0.724 37 K HN 0.234 nan 8.250 nan 0.000 0.446 38 M N 1.011 120.610 119.600 -0.002 0.000 2.239 38 M HA 0.259 4.738 4.480 -0.000 0.000 0.348 38 M C 1.420 177.719 176.300 -0.001 0.000 1.239 38 M CA 0.642 55.942 55.300 -0.000 0.000 1.114 38 M CB 1.482 34.085 32.600 0.004 0.000 1.641 38 M HN 0.333 nan 8.290 nan 0.000 0.453 39 K N 2.361 122.759 120.400 -0.003 0.000 2.350 39 K HA 0.191 4.510 4.320 -0.000 0.000 0.196 39 K C 0.481 177.079 176.600 -0.003 0.000 1.084 39 K CA 1.033 57.316 56.287 -0.007 0.000 0.967 39 K CB 0.178 32.671 32.500 -0.011 0.000 0.950 39 K HN 0.853 nan 8.250 nan 0.000 0.512 40 S N -0.916 114.786 115.700 0.003 0.000 2.569 40 S HA 0.425 4.895 4.470 -0.000 0.000 0.280 40 S C 0.992 175.601 174.600 0.014 0.000 1.111 40 S CA -0.053 58.152 58.200 0.009 0.000 0.887 40 S CB 1.545 64.749 63.200 0.006 0.000 1.095 40 S HN 0.677 nan 8.310 nan 0.000 0.476 41 V N 0.299 120.228 119.914 0.025 0.000 2.871 41 V HA 0.415 4.535 4.120 -0.000 0.000 0.256 41 V C 1.826 177.919 176.094 -0.000 0.000 1.082 41 V CA 1.296 63.606 62.300 0.017 0.000 1.105 41 V CB -2.088 29.750 31.823 0.025 0.000 0.713 41 V HN 1.927 nan 8.190 nan 0.000 0.473 42 G N 0.967 109.768 108.800 0.002 0.000 2.629 42 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.313 42 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.313 42 G C 0.966 175.856 174.900 -0.017 0.000 1.217 42 G CA 1.755 46.853 45.100 -0.004 0.000 0.994 42 G HN 1.306 nan 8.290 nan 0.000 0.549 43 K N -1.202 119.186 120.400 -0.021 0.000 2.387 43 K HA 0.457 4.776 4.320 -0.000 0.000 0.198 43 K C 2.200 178.774 176.600 -0.044 0.000 1.022 43 K CA 1.554 57.822 56.287 -0.032 0.000 1.128 43 K CB -0.617 31.869 32.500 -0.023 0.000 0.853 43 K HN 0.944 nan 8.250 nan 0.000 0.523 44 C N -0.260 119.015 119.300 -0.041 0.000 2.432 44 C HA 0.396 4.856 4.460 -0.000 0.000 0.282 44 C C 1.120 176.063 174.990 -0.077 0.000 1.388 44 C CA 0.136 59.128 59.018 -0.044 0.000 1.777 44 C CB -0.713 27.011 27.740 -0.027 0.000 1.882 44 C HN 0.734 nan 8.230 nan 0.000 0.520 45 I N -0.325 120.174 120.570 -0.118 0.000 2.913 45 I HA 0.540 4.710 4.170 -0.000 0.000 0.302 45 I C -1.503 174.468 176.117 -0.243 0.000 1.246 45 I CA -1.011 60.164 61.300 -0.210 0.000 1.010 45 I CB 1.927 39.745 38.000 -0.304 0.000 1.259 45 I HN 0.183 nan 8.210 nan 0.000 0.434 46 I N 2.549 122.903 120.570 -0.359 0.000 2.785 46 I HA 0.871 5.041 4.170 -0.000 0.000 0.302 46 I C -0.710 175.156 176.117 -0.418 0.000 1.069 46 I CA -0.249 60.849 61.300 -0.337 0.000 1.045 46 I CB 2.158 39.965 38.000 -0.321 0.000 1.236 46 I HN 0.578 nan 8.210 nan 0.000 0.429 47 S N 1.859 117.455 115.700 -0.174 0.000 2.643 47 S HA 0.448 4.917 4.470 -0.000 0.000 0.270 47 S C -0.191 174.451 174.600 0.069 0.000 1.166 47 S CA -0.391 57.829 58.200 0.033 0.000 0.815 47 S CB 1.349 64.642 63.200 0.155 0.000 1.139 47 S HN 1.140 nan 8.310 nan 0.000 0.472 48 N N 0.300 119.072 118.700 0.121 0.000 2.754 48 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 48 N C -0.704 174.824 175.510 0.029 0.000 1.093 48 N CA 0.344 53.394 53.050 -0.001 0.000 0.699 48 N CB -0.471 37.808 38.487 -0.348 0.000 1.016 48 N HN 0.588 nan 8.380 nan 0.000 0.552 49 R N 0.101 120.678 120.500 0.128 0.000 2.674 49 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 49 R C 0.153 176.514 176.300 0.101 0.000 1.016 49 R CA -0.595 55.577 56.100 0.120 0.000 1.062 49 R CB 0.376 30.800 30.300 0.207 0.000 1.142 49 R HN -0.041 nan 8.270 nan 0.000 0.517 50 K N 0.917 121.360 120.400 0.072 0.000 2.469 50 K HA 0.069 4.389 4.320 -0.000 0.000 0.274 50 K C 0.411 177.038 176.600 0.046 0.000 0.983 50 K CA -0.129 56.193 56.287 0.058 0.000 0.974 50 K CB 0.151 32.678 32.500 0.045 0.000 0.913 50 K HN 0.786 nan 8.250 nan 0.000 0.493 51 S N 1.884 117.613 115.700 0.048 0.000 2.603 51 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 51 S C 0.098 174.707 174.600 0.016 0.000 1.317 51 S CA -1.022 57.196 58.200 0.030 0.000 1.012 51 S CB 0.478 63.716 63.200 0.063 0.000 0.926 51 S HN 0.526 nan 8.310 nan 0.000 0.539 52 Q N 1.330 121.128 119.800 -0.003 0.000 2.352 52 Q HA 0.264 4.603 4.340 -0.000 0.000 0.260 52 Q C -2.356 173.666 176.000 0.037 0.000 0.976 52 Q CA -1.564 54.244 55.803 0.009 0.000 0.881 52 Q CB -0.183 28.555 28.738 0.000 0.000 1.235 52 Q HN 0.437 nan 8.270 nan 0.000 0.419 53 P HA 0.051 nan 4.420 nan 0.000 0.271 53 P C 0.520 177.844 177.300 0.040 0.000 1.216 53 P CA 0.476 63.596 63.100 0.035 0.000 0.771 53 P CB 0.453 32.169 31.700 0.026 0.000 0.864 54 G N 2.027 110.849 108.800 0.036 0.000 2.148 54 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.254 54 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.254 54 G C 0.526 175.446 174.900 0.033 0.000 0.981 54 G CA 0.299 45.416 45.100 0.028 0.000 0.670 54 G HN 0.611 nan 8.290 nan 0.000 0.528 55 V N -3.031 116.919 119.914 0.061 0.000 3.647 55 V HA 0.653 4.773 4.120 -0.000 0.000 0.279 55 V C 1.265 177.404 176.094 0.074 0.000 1.314 55 V CA 1.146 63.493 62.300 0.079 0.000 1.125 55 V CB 0.102 32.026 31.823 0.168 0.000 0.907 55 V HN 1.140 nan 8.190 nan 0.000 0.434 56 M N 1.300 120.938 119.600 0.063 0.000 2.563 56 M HA -0.150 4.330 4.480 -0.000 0.000 0.195 56 M C 0.249 176.606 176.300 0.094 0.000 0.787 56 M CA 0.851 56.189 55.300 0.064 0.000 0.578 56 M CB -1.375 31.253 32.600 0.046 0.000 1.469 56 M HN 0.755 nan 8.290 nan 0.000 0.860 57 T N -0.817 113.801 114.554 0.107 0.000 2.900 57 T HA 0.339 4.689 4.350 -0.000 0.000 0.307 57 T C 1.129 175.929 174.700 0.166 0.000 1.065 57 T CA 0.047 62.235 62.100 0.147 0.000 1.105 57 T CB 0.996 69.950 68.868 0.144 0.000 0.979 57 T HN 0.313 nan 8.240 nan 0.000 0.544 58 V N 4.210 124.267 119.914 0.238 0.000 2.871 58 V HA 0.057 4.177 4.120 -0.000 0.000 0.256 58 V C 1.680 177.919 176.094 0.242 0.000 1.082 58 V CA 0.994 63.454 62.300 0.268 0.000 1.105 58 V CB -0.783 31.303 31.823 0.439 0.000 0.713 58 V HN 0.753 nan 8.190 nan 0.000 0.473 59 R N 0.502 121.150 120.500 0.246 0.000 2.698 59 R HA 0.309 4.649 4.340 -0.000 0.000 0.266 59 R C 0.824 177.215 176.300 0.152 0.000 1.026 59 R CA 0.620 56.860 56.100 0.234 0.000 1.102 59 R CB 0.189 30.621 30.300 0.221 0.000 0.978 59 R HN 0.425 nan 8.270 nan 0.000 0.436 60 G N 0.614 109.489 108.800 0.124 0.000 2.782 60 G HA2 0.438 4.397 3.960 -0.000 0.000 0.201 60 G HA3 0.438 4.397 3.960 -0.000 0.000 0.201 60 G C -0.458 174.457 174.900 0.026 0.000 1.374 60 G CA -0.375 44.766 45.100 0.067 0.000 1.039 60 G HN 0.822 nan 8.290 nan 0.000 0.576 61 C N -3.445 115.860 119.300 0.009 0.000 2.871 61 C HA 0.827 5.287 4.460 -0.000 0.000 0.351 61 C C 1.973 176.927 174.990 -0.060 0.000 1.338 61 C CA 0.146 59.157 59.018 -0.011 0.000 1.686 61 C CB 1.266 29.022 27.740 0.027 0.000 2.135 61 C HN 1.072 nan 8.230 nan 0.000 0.476 62 A N -0.497 122.278 122.820 -0.076 0.000 2.019 62 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 62 A C 1.800 179.351 177.584 -0.056 0.000 1.164 62 A CA 1.917 53.887 52.037 -0.112 0.000 0.644 62 A CB -0.973 17.947 19.000 -0.133 0.000 0.805 62 A HN 1.251 nan 8.150 nan 0.000 0.449 63 Y N 0.358 120.584 120.300 -0.123 0.000 2.263 63 Y HA 0.073 4.623 4.550 -0.000 0.000 0.292 63 Y C 2.470 178.328 175.900 -0.070 0.000 1.130 63 Y CA 0.897 58.943 58.100 -0.091 0.000 1.179 63 Y CB -0.512 37.897 38.460 -0.085 0.000 0.998 63 Y HN 0.275 nan 8.280 nan 0.000 0.532 64 A N 0.613 123.459 122.820 0.043 0.000 1.908 64 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 64 A C 2.454 179.934 177.584 -0.173 0.000 1.181 64 A CA 1.891 53.883 52.037 -0.074 0.000 0.627 64 A CB -1.737 17.267 19.000 0.007 0.000 0.818 64 A HN 0.616 nan 8.150 nan 0.000 0.445 65 G N -1.376 107.309 108.800 -0.192 0.000 2.408 65 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 65 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 65 G C 1.908 176.754 174.900 -0.090 0.000 1.150 65 G CA 1.532 46.514 45.100 -0.196 0.000 0.776 65 G HN 0.585 nan 8.290 nan 0.000 0.542 66 S N -0.517 115.113 115.700 -0.117 0.000 2.355 66 S HA 0.028 4.498 4.470 -0.000 0.000 0.216 66 S C 2.256 176.829 174.600 -0.044 0.000 1.037 66 S CA 1.451 59.638 58.200 -0.022 0.000 0.955 66 S CB -0.231 62.982 63.200 0.021 0.000 0.877 66 S HN 0.218 nan 8.310 nan 0.000 0.488 67 K N 0.749 120.969 120.400 -0.299 0.000 2.007 67 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 67 K C 2.176 178.574 176.600 -0.337 0.000 1.047 67 K CA 1.561 57.612 56.287 -0.393 0.000 0.937 67 K CB -1.252 30.743 32.500 -0.841 0.000 0.718 67 K HN 0.426 nan 8.250 nan 0.000 0.438 68 G N 0.690 109.260 108.800 -0.382 0.000 2.418 68 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 68 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 68 G C 1.534 176.320 174.900 -0.190 0.000 1.158 68 G CA 1.025 45.992 45.100 -0.220 0.000 0.771 68 G HN 0.225 nan 8.290 nan 0.000 0.545 69 V N -0.517 119.264 119.914 -0.221 0.000 2.602 69 V HA 0.036 4.156 4.120 -0.000 0.000 0.235 69 V C 2.771 178.629 176.094 -0.393 0.000 1.087 69 V CA 0.842 62.939 62.300 -0.339 0.000 1.117 69 V CB 0.180 31.837 31.823 -0.277 0.000 0.820 69 V HN 0.179 nan 8.190 nan 0.000 0.490 70 V N -0.756 118.987 119.914 -0.285 0.000 2.346 70 V HA -0.096 4.023 4.120 -0.000 0.000 0.244 70 V C 2.112 178.006 176.094 -0.334 0.000 1.037 70 V CA 2.024 64.163 62.300 -0.268 0.000 1.029 70 V CB -0.549 31.055 31.823 -0.365 0.000 0.663 70 V HN 0.437 nan 8.190 nan 0.000 0.454 71 F N 1.160 120.972 119.950 -0.229 0.000 2.387 71 F HA 0.228 4.754 4.527 -0.001 0.000 0.294 71 F C 2.398 177.782 175.800 -0.694 0.000 1.093 71 F CA 0.919 58.687 58.000 -0.386 0.000 1.420 71 F CB -1.105 37.643 39.000 -0.421 0.000 1.086 71 F HN 0.165 nan 8.300 nan 0.000 0.531 72 G N 0.972 109.557 108.800 -0.358 0.000 2.450 72 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.220 72 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.220 72 G C -0.833 174.000 174.900 -0.112 0.000 1.130 72 G CA 0.683 45.596 45.100 -0.313 0.000 0.760 72 G HN 0.246 nan 8.290 nan 0.000 0.557 73 P HA 0.097 nan 4.420 nan 0.000 0.229 73 P C 0.509 177.838 177.300 0.047 0.000 1.160 73 P CA 0.263 63.392 63.100 0.048 0.000 0.777 73 P CB 0.140 31.907 31.700 0.112 0.000 0.814 74 I N 1.411 122.027 120.570 0.076 0.000 2.494 74 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 74 I C 1.798 178.008 176.117 0.155 0.000 1.106 74 I CA 0.066 61.440 61.300 0.123 0.000 1.369 74 I CB 0.603 38.707 38.000 0.174 0.000 1.410 74 I HN 0.016 nan 8.210 nan 0.000 0.523 75 K N 4.537 124.939 120.400 0.003 0.000 2.228 75 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 75 K C 0.696 177.284 176.600 -0.019 0.000 1.051 75 K CA 0.989 57.183 56.287 -0.154 0.000 0.960 75 K CB 0.031 32.364 32.500 -0.278 0.000 0.743 75 K HN 0.654 nan 8.250 nan 0.000 0.458 76 D N 0.798 121.245 120.400 0.078 0.000 2.358 76 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 76 D C 0.140 176.560 176.300 0.200 0.000 1.123 76 D CA -0.091 54.011 54.000 0.170 0.000 0.833 76 D CB -0.003 40.862 40.800 0.108 0.000 0.946 76 D HN 0.237 nan 8.370 nan 0.000 0.505 77 M N 0.205 119.863 119.600 0.097 0.000 2.591 77 M HA 0.637 5.117 4.480 -0.000 0.000 0.306 77 M C -0.860 175.168 176.300 -0.454 0.000 1.190 77 M CA -1.115 54.072 55.300 -0.188 0.000 0.889 77 M CB 2.738 35.210 32.600 -0.214 0.000 1.728 77 M HN -0.089 nan 8.290 nan 0.000 0.458 78 A N 1.260 123.669 122.820 -0.684 0.000 2.276 78 A HA 0.596 4.916 4.320 -0.000 0.000 0.316 78 A C -1.098 176.061 177.584 -0.708 0.000 1.229 78 A CA -0.619 50.977 52.037 -0.735 0.000 0.851 78 A CB 0.220 18.519 19.000 -1.169 0.000 1.165 78 A HN 0.795 nan 8.150 nan 0.000 0.513 79 H N 2.781 121.842 119.070 -0.015 0.000 2.541 79 H HA 0.365 4.921 4.556 -0.000 0.000 0.316 79 H C -0.710 174.640 175.328 0.036 0.000 1.043 79 H CA -0.254 55.770 56.048 -0.040 0.000 1.232 79 H CB 1.087 30.849 29.762 0.000 0.000 1.406 79 H HN 0.523 nan 8.280 nan 0.000 0.469 80 I N 2.136 122.719 120.570 0.021 0.000 2.315 80 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 80 I C 0.428 176.604 176.117 0.100 0.000 1.006 80 I CA -0.251 61.082 61.300 0.055 0.000 1.265 80 I CB 1.016 38.976 38.000 -0.067 0.000 1.387 80 I HN 0.358 nan 8.210 nan 0.000 0.475 81 S N 4.918 120.706 115.700 0.147 0.000 2.416 81 S HA 0.100 4.570 4.470 -0.000 0.000 0.302 81 S C -0.291 174.351 174.600 0.071 0.000 1.120 81 S CA -0.196 58.104 58.200 0.167 0.000 1.067 81 S CB -0.550 62.755 63.200 0.174 0.000 1.057 81 S HN 0.394 nan 8.310 nan 0.000 0.518 82 H N 2.362 121.377 119.070 -0.093 0.000 2.641 82 H HA 0.638 5.194 4.556 -0.000 0.000 0.295 82 H C 0.450 175.475 175.328 -0.506 0.000 1.070 82 H CA 0.836 56.755 56.048 -0.216 0.000 1.257 82 H CB -0.077 29.609 29.762 -0.127 0.000 1.393 82 H HN 0.778 nan 8.280 nan 0.000 0.464 83 G N 4.084 112.229 108.800 -1.093 0.000 2.332 83 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.265 83 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.265 83 G C -2.956 171.486 174.900 -0.763 0.000 1.329 83 G CA -0.981 43.205 45.100 -1.523 0.000 0.949 83 G HN 0.463 nan 8.290 nan 0.000 0.476 84 P HA 0.312 nan 4.420 nan 0.000 0.273 84 P C 1.064 178.269 177.300 -0.158 0.000 1.250 84 P CA -0.209 62.808 63.100 -0.139 0.000 0.793 84 P CB 1.114 32.764 31.700 -0.084 0.000 1.011 85 V N 1.275 121.128 119.914 -0.101 0.000 2.970 85 V HA -0.072 4.048 4.120 -0.000 0.000 0.260 85 V C 1.966 177.919 176.094 -0.235 0.000 1.100 85 V CA 2.462 64.683 62.300 -0.132 0.000 1.122 85 V CB -1.409 30.362 31.823 -0.087 0.000 0.721 85 V HN 0.741 nan 8.190 nan 0.000 0.483 86 G N -0.582 108.071 108.800 -0.245 0.000 2.433 86 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 86 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 86 G C 1.727 176.293 174.900 -0.556 0.000 1.186 86 G CA 1.357 46.195 45.100 -0.436 0.000 0.779 86 G HN 0.588 nan 8.290 nan 0.000 0.543 87 C N 0.927 120.042 119.300 -0.309 0.000 2.413 87 C HA 0.074 4.534 4.460 -0.000 0.000 0.276 87 C C 3.193 178.107 174.990 -0.126 0.000 1.248 87 C CA 0.616 59.463 59.018 -0.285 0.000 1.742 87 C CB -1.303 25.966 27.740 -0.785 0.000 2.017 87 C HN 0.481 nan 8.230 nan 0.000 0.481 88 G N -0.588 108.139 108.800 -0.121 0.000 2.464 88 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 88 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 88 G C 1.587 176.447 174.900 -0.068 0.000 1.138 88 G CA 0.854 45.967 45.100 0.022 0.000 0.793 88 G HN 0.566 nan 8.290 nan 0.000 0.539 89 Q N -0.277 119.378 119.800 -0.241 0.000 2.083 89 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 89 Q C 2.061 177.967 176.000 -0.157 0.000 0.969 89 Q CA 1.157 56.808 55.803 -0.254 0.000 0.838 89 Q CB -0.331 28.169 28.738 -0.396 0.000 0.900 89 Q HN 0.547 nan 8.270 nan 0.000 0.436 90 Y N -0.220 120.099 120.300 0.030 0.000 2.373 90 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 90 Y C 2.145 178.081 175.900 0.060 0.000 1.129 90 Y CA 1.049 59.173 58.100 0.039 0.000 1.226 90 Y CB -0.517 37.961 38.460 0.030 0.000 1.000 90 Y HN 0.251 nan 8.280 nan 0.000 0.549 91 S N -0.136 115.674 115.700 0.184 0.000 2.572 91 S HA 0.123 4.593 4.470 -0.000 0.000 0.228 91 S C 0.667 175.326 174.600 0.099 0.000 0.963 91 S CA -0.716 57.576 58.200 0.154 0.000 0.939 91 S CB -0.310 63.013 63.200 0.205 0.000 0.804 91 S HN 0.283 nan 8.310 nan 0.000 0.480 92 R N 1.728 122.273 120.500 0.074 0.000 2.291 92 R HA 0.449 4.789 4.340 -0.000 0.000 0.333 92 R C 0.631 176.971 176.300 0.067 0.000 1.082 92 R CA 0.707 56.836 56.100 0.048 0.000 0.948 92 R CB -0.427 29.881 30.300 0.013 0.000 1.009 92 R HN 0.521 nan 8.270 nan 0.000 0.460 93 A N 3.129 125.996 122.820 0.078 0.000 2.872 93 A HA -0.191 4.129 4.320 -0.000 0.000 0.273 93 A C 1.072 178.720 177.584 0.108 0.000 1.442 93 A CA 1.061 53.157 52.037 0.099 0.000 0.801 93 A CB -2.031 17.021 19.000 0.087 0.000 1.031 93 A HN 0.965 nan 8.150 nan 0.000 0.582 94 G N -1.073 107.788 108.800 0.101 0.000 2.492 94 G HA2 0.244 4.204 3.960 -0.000 0.000 0.214 94 G HA3 0.244 4.204 3.960 -0.000 0.000 0.214 94 G C 0.682 175.641 174.900 0.099 0.000 1.147 94 G CA 0.747 45.912 45.100 0.108 0.000 0.809 94 G HN 0.832 nan 8.290 nan 0.000 0.533 95 R N 0.606 121.152 120.500 0.076 0.000 2.294 95 R HA 0.393 4.732 4.340 -0.000 0.000 0.319 95 R C -0.134 176.214 176.300 0.081 0.000 0.984 95 R CA -0.666 55.460 56.100 0.043 0.000 0.861 95 R CB 0.606 30.909 30.300 0.005 0.000 1.104 95 R HN -0.004 nan 8.270 nan 0.000 0.451 96 R N 3.487 124.016 120.500 0.048 0.000 4.792 96 R HA 0.049 4.389 4.340 -0.000 0.000 0.205 96 R C -0.300 176.037 176.300 0.062 0.000 1.875 96 R CA -0.058 56.106 56.100 0.107 0.000 1.588 96 R CB -0.483 29.810 30.300 -0.012 0.000 1.401 96 R HN 0.606 nan 8.270 nan 0.000 0.834 97 N N 0.892 119.677 118.700 0.142 0.000 2.663 97 N HA -0.010 4.729 4.740 -0.000 0.000 0.250 97 N C -0.726 174.950 175.510 0.278 0.000 1.129 97 N CA -0.342 52.790 53.050 0.136 0.000 0.995 97 N CB 0.394 38.954 38.487 0.122 0.000 1.324 97 N HN 0.053 nan 8.380 nan 0.000 0.512 98 Y N 2.262 122.514 120.300 -0.081 0.000 2.578 98 Y HA 0.057 4.607 4.550 -0.000 0.000 0.339 98 Y C 0.309 176.190 175.900 -0.032 0.000 1.231 98 Y CA -0.573 57.453 58.100 -0.122 0.000 1.461 98 Y CB 0.148 38.448 38.460 -0.265 0.000 1.323 98 Y HN 0.501 nan 8.280 nan 0.000 0.590 99 Y N -1.887 118.516 120.300 0.173 0.000 2.656 99 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 99 Y C -0.917 175.185 175.900 0.337 0.000 1.179 99 Y CA -1.542 56.731 58.100 0.289 0.000 1.050 99 Y CB 0.869 39.424 38.460 0.159 0.000 1.308 99 Y HN 0.508 nan 8.280 nan 0.000 0.456 100 T N -0.492 114.347 114.554 0.474 0.000 2.888 100 T HA 0.941 5.291 4.350 -0.000 0.000 0.284 100 T C -0.033 174.843 174.700 0.293 0.000 1.017 100 T CA -0.061 62.165 62.100 0.209 0.000 1.022 100 T CB 1.264 70.180 68.868 0.079 0.000 1.013 100 T HN 2.046 nan 8.240 nan 0.000 0.465 101 G N 0.149 109.052 108.800 0.172 0.000 2.341 101 G HA2 0.411 4.371 3.960 -0.000 0.000 0.293 101 G HA3 0.411 4.371 3.960 -0.000 0.000 0.293 101 G C -1.783 173.165 174.900 0.080 0.000 1.298 101 G CA -0.469 44.715 45.100 0.138 0.000 0.868 101 G HN 1.036 nan 8.290 nan 0.000 0.540 102 V N 1.445 121.376 119.914 0.029 0.000 2.293 102 V HA 0.534 4.654 4.120 -0.000 0.000 0.275 102 V C 1.035 177.117 176.094 -0.020 0.000 1.021 102 V CA -0.158 62.148 62.300 0.010 0.000 0.815 102 V CB 0.797 32.623 31.823 0.004 0.000 1.025 102 V HN 1.021 nan 8.190 nan 0.000 0.448 103 S N 4.212 119.929 115.700 0.029 0.000 2.626 103 S HA 0.296 4.766 4.470 -0.000 0.000 0.303 103 S C 1.493 176.124 174.600 0.053 0.000 1.256 103 S CA 1.235 59.455 58.200 0.034 0.000 1.069 103 S CB -0.148 63.098 63.200 0.077 0.000 0.807 103 S HN 1.825 nan 8.310 nan 0.000 0.500 104 G N 2.729 111.568 108.800 0.065 0.000 2.205 104 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.261 104 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.261 104 G C 0.556 175.721 174.900 0.442 0.000 0.980 104 G CA 0.367 45.691 45.100 0.373 0.000 0.632 104 G HN 0.865 nan 8.290 nan 0.000 0.533 105 V N 0.526 120.507 119.914 0.112 0.000 3.001 105 V HA 0.237 4.357 4.120 -0.000 0.000 0.228 105 V C 1.812 177.933 176.094 0.044 0.000 1.204 105 V CA 1.889 64.276 62.300 0.145 0.000 1.247 105 V CB 0.349 32.213 31.823 0.069 0.000 1.093 105 V HN 0.452 nan 8.190 nan 0.000 0.504 106 D N 0.090 120.372 120.400 -0.197 0.000 2.469 106 D HA 0.114 4.754 4.640 -0.000 0.000 0.213 106 D C 0.412 176.380 176.300 -0.554 0.000 1.135 106 D CA 0.672 54.556 54.000 -0.194 0.000 0.834 106 D CB 0.415 41.195 40.800 -0.032 0.000 1.009 106 D HN 0.512 nan 8.370 nan 0.000 0.507 107 S N -0.727 114.398 115.700 -0.958 0.000 2.540 107 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 107 S C -0.792 173.194 174.600 -1.023 0.000 1.123 107 S CA -0.842 56.836 58.200 -0.869 0.000 0.907 107 S CB 0.809 63.833 63.200 -0.293 0.000 1.081 107 S HN -0.026 nan 8.310 nan 0.000 0.476 108 F N 0.518 120.411 119.950 -0.096 0.000 2.825 108 F HA 0.429 4.956 4.527 -0.000 0.000 0.322 108 F C 1.909 177.676 175.800 -0.055 0.000 1.127 108 F CA -0.564 57.428 58.000 -0.013 0.000 1.164 108 F CB 0.296 39.354 39.000 0.096 0.000 1.101 108 F HN 0.779 nan 8.300 nan 0.000 0.529 109 G N 0.314 109.048 108.800 -0.109 0.000 2.443 109 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 109 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 109 G C 1.564 176.535 174.900 0.118 0.000 1.131 109 G CA 1.580 46.666 45.100 -0.023 0.000 0.775 109 G HN 0.373 nan 8.290 nan 0.000 0.547 110 T N -1.459 113.187 114.554 0.154 0.000 3.086 110 T HA 0.440 4.790 4.350 -0.000 0.000 0.250 110 T C 0.585 175.278 174.700 -0.012 0.000 1.074 110 T CA -0.429 61.734 62.100 0.105 0.000 0.988 110 T CB 0.153 69.101 68.868 0.134 0.000 0.988 110 T HN -0.077 nan 8.240 nan 0.000 0.530 111 L N 2.818 123.974 121.223 -0.112 0.000 2.395 111 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 111 L C 0.233 176.843 176.870 -0.434 0.000 1.133 111 L CA -0.406 54.230 54.840 -0.340 0.000 0.812 111 L CB 0.741 42.386 42.059 -0.689 0.000 1.125 111 L HN 0.169 nan 8.230 nan 0.000 0.452 112 N N 1.946 120.399 118.700 -0.411 0.000 2.558 112 N HA 0.294 5.033 4.740 -0.000 0.000 0.242 112 N C -1.474 173.832 175.510 -0.341 0.000 0.979 112 N CA -0.346 52.536 53.050 -0.280 0.000 0.931 112 N CB 0.154 38.564 38.487 -0.128 0.000 1.122 112 N HN 0.162 nan 8.380 nan 0.000 0.508 113 F N 1.386 121.306 119.950 -0.051 0.000 2.411 113 F HA 0.473 4.999 4.527 -0.001 0.000 0.350 113 F C 1.271 177.052 175.800 -0.032 0.000 1.114 113 F CA -0.365 57.589 58.000 -0.077 0.000 1.135 113 F CB 1.672 40.581 39.000 -0.152 0.000 1.120 113 F HN 0.236 nan 8.300 nan 0.000 0.495 114 T N -0.010 114.642 114.554 0.164 0.000 2.868 114 T HA 0.355 4.705 4.350 -0.000 0.000 0.306 114 T C 0.378 175.154 174.700 0.127 0.000 1.224 114 T CA -0.326 61.837 62.100 0.105 0.000 1.012 114 T CB 1.287 70.175 68.868 0.035 0.000 1.221 114 T HN 0.549 nan 8.240 nan 0.000 0.499 115 S N 1.672 117.463 115.700 0.151 0.000 2.575 115 S HA 0.172 4.641 4.470 -0.000 0.000 0.215 115 S C 0.526 175.269 174.600 0.238 0.000 0.966 115 S CA 0.667 59.011 58.200 0.241 0.000 0.911 115 S CB -0.463 63.021 63.200 0.474 0.000 0.780 115 S HN 0.934 nan 8.310 nan 0.000 0.514 116 D N 1.004 121.480 120.400 0.126 0.000 2.802 116 D HA -0.192 4.448 4.640 -0.000 0.000 0.229 116 D C -0.972 175.455 176.300 0.211 0.000 1.203 116 D CA 0.304 54.369 54.000 0.108 0.000 0.712 116 D CB -1.867 38.981 40.800 0.080 0.000 0.973 116 D HN 0.277 nan 8.370 nan 0.000 0.407 117 F N 0.915 120.841 119.950 -0.040 0.000 2.563 117 F HA 0.220 4.747 4.527 -0.001 0.000 0.363 117 F C 1.527 177.306 175.800 -0.035 0.000 1.123 117 F CA 0.115 58.088 58.000 -0.045 0.000 1.307 117 F CB 0.547 39.496 39.000 -0.085 0.000 1.115 117 F HN 0.152 nan 8.300 nan 0.000 0.592 118 Q N 1.329 121.182 119.800 0.087 0.000 2.486 118 Q HA 0.187 4.526 4.340 -0.000 0.000 0.274 118 Q C 1.117 177.099 176.000 -0.029 0.000 1.076 118 Q CA -0.660 55.159 55.803 0.027 0.000 0.872 118 Q CB 0.892 29.639 28.738 0.014 0.000 1.383 118 Q HN 0.706 nan 8.270 nan 0.000 0.478 119 E N 0.767 120.946 120.200 -0.034 0.000 2.110 119 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 119 E C 1.665 178.183 176.600 -0.137 0.000 0.988 119 E CA 1.344 57.700 56.400 -0.073 0.000 0.804 119 E CB 0.204 29.868 29.700 -0.060 0.000 0.745 119 E HN 0.489 nan 8.360 nan 0.000 0.458 120 R N 0.369 120.805 120.500 -0.107 0.000 2.120 120 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 120 R C 1.261 177.465 176.300 -0.160 0.000 1.123 120 R CA 1.692 57.729 56.100 -0.105 0.000 0.975 120 R CB -0.276 30.061 30.300 0.063 0.000 0.866 120 R HN 0.130 nan 8.270 nan 0.000 0.446 121 D N 1.203 121.462 120.400 -0.235 0.000 2.183 121 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 121 D C 2.073 178.100 176.300 -0.455 0.000 0.969 121 D CA 0.785 54.510 54.000 -0.459 0.000 0.842 121 D CB 0.018 40.297 40.800 -0.869 0.000 0.957 121 D HN 0.206 nan 8.370 nan 0.000 0.484 122 I N 0.968 121.358 120.570 -0.301 0.000 2.252 122 I HA -0.167 4.002 4.170 -0.000 0.000 0.245 122 I C 2.515 178.498 176.117 -0.224 0.000 1.102 122 I CA 0.702 61.897 61.300 -0.176 0.000 1.385 122 I CB -0.929 37.014 38.000 -0.094 0.000 1.064 122 I HN -0.097 nan 8.210 nan 0.000 0.414 123 V N 0.109 119.809 119.914 -0.357 0.000 2.323 123 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 123 V C 2.006 177.718 176.094 -0.637 0.000 1.041 123 V CA 1.619 63.575 62.300 -0.572 0.000 1.025 123 V CB -0.555 30.754 31.823 -0.857 0.000 0.656 123 V HN 0.172 nan 8.190 nan 0.000 0.451 124 F N 0.251 120.149 119.950 -0.086 0.000 2.721 124 F HA 0.585 5.112 4.527 -0.000 0.000 0.301 124 F C 1.248 176.999 175.800 -0.082 0.000 1.096 124 F CA 0.149 58.105 58.000 -0.074 0.000 1.308 124 F CB -0.314 38.645 39.000 -0.069 0.000 1.086 124 F HN 0.249 nan 8.300 nan 0.000 0.587 125 G N -0.132 108.653 108.800 -0.025 0.000 2.675 125 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 125 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 125 G C 0.579 175.405 174.900 -0.123 0.000 1.215 125 G CA -0.604 44.470 45.100 -0.044 0.000 0.777 125 G HN 0.498 nan 8.290 nan 0.000 0.638 126 G N -0.804 107.927 108.800 -0.115 0.000 3.233 126 G HA2 0.373 4.332 3.960 -0.000 0.000 0.234 126 G HA3 0.373 4.332 3.960 -0.000 0.000 0.234 126 G C 0.846 175.837 174.900 0.151 0.000 1.137 126 G CA 1.255 46.299 45.100 -0.092 0.000 0.763 126 G HN 0.604 nan 8.290 nan 0.000 0.549 127 D N 0.623 121.093 120.400 0.117 0.000 2.144 127 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 127 D C 2.416 178.746 176.300 0.050 0.000 0.978 127 D CA 0.769 54.827 54.000 0.097 0.000 0.833 127 D CB 0.144 40.985 40.800 0.068 0.000 0.961 127 D HN 0.269 nan 8.370 nan 0.000 0.470 128 K N 1.007 121.428 120.400 0.035 0.000 2.057 128 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 128 K C 1.999 178.613 176.600 0.023 0.000 1.050 128 K CA 1.291 57.589 56.287 0.017 0.000 0.935 128 K CB -0.243 32.260 32.500 0.005 0.000 0.715 128 K HN 0.168 nan 8.250 nan 0.000 0.439 129 K N -0.233 120.190 120.400 0.040 0.000 2.057 129 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 129 K C 2.223 178.871 176.600 0.080 0.000 1.049 129 K CA 1.614 57.937 56.287 0.061 0.000 0.931 129 K CB -0.323 32.218 32.500 0.068 0.000 0.714 129 K HN 0.234 nan 8.250 nan 0.000 0.440 130 L N 0.816 122.097 121.223 0.096 0.000 2.083 130 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 130 L C 2.271 179.106 176.870 -0.058 0.000 1.083 130 L CA 1.806 56.633 54.840 -0.021 0.000 0.752 130 L CB -0.795 41.163 42.059 -0.169 0.000 0.899 130 L HN 0.135 nan 8.230 nan 0.000 0.433 131 S N -0.932 114.748 115.700 -0.033 0.000 2.368 131 S HA -0.234 4.235 4.470 -0.000 0.000 0.224 131 S C 2.141 176.722 174.600 -0.031 0.000 1.029 131 S CA 1.582 59.758 58.200 -0.039 0.000 0.988 131 S CB -0.244 62.942 63.200 -0.023 0.000 0.838 131 S HN 0.480 nan 8.310 nan 0.000 0.462 132 K N 1.348 121.741 120.400 -0.012 0.000 2.097 132 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 132 K C 2.089 178.686 176.600 -0.006 0.000 1.050 132 K CA 1.256 57.540 56.287 -0.006 0.000 0.938 132 K CB -0.706 31.797 32.500 0.006 0.000 0.718 132 K HN 0.469 nan 8.250 nan 0.000 0.442 133 L N 0.278 121.500 121.223 -0.001 0.000 2.042 133 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 133 L C 1.969 178.811 176.870 -0.047 0.000 1.076 133 L CA 1.522 56.359 54.840 -0.004 0.000 0.749 133 L CB -0.182 41.884 42.059 0.012 0.000 0.893 133 L HN 0.232 nan 8.230 nan 0.000 0.432 134 I N -0.151 120.372 120.570 -0.078 0.000 2.394 134 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 134 I C 2.344 178.413 176.117 -0.080 0.000 1.136 134 I CA 1.137 62.371 61.300 -0.111 0.000 1.425 134 I CB -0.260 37.663 38.000 -0.128 0.000 1.079 134 I HN 0.337 nan 8.210 nan 0.000 0.425 135 E N 0.754 120.924 120.200 -0.050 0.000 2.072 135 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 135 E C 2.018 178.604 176.600 -0.023 0.000 0.985 135 E CA 1.181 57.560 56.400 -0.035 0.000 0.801 135 E CB -0.077 29.609 29.700 -0.024 0.000 0.750 135 E HN 0.524 nan 8.360 nan 0.000 0.452 136 E N 0.598 120.793 120.200 -0.009 0.000 2.106 136 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 136 E C 2.047 178.672 176.600 0.042 0.000 0.984 136 E CA 0.807 57.217 56.400 0.016 0.000 0.806 136 E CB -0.091 29.631 29.700 0.037 0.000 0.750 136 E HN 0.221 nan 8.360 nan 0.000 0.458 137 M N 0.959 120.570 119.600 0.018 0.000 2.080 137 M HA -0.241 4.238 4.480 -0.000 0.000 0.260 137 M C 2.173 178.502 176.300 0.050 0.000 1.068 137 M CA 1.738 57.061 55.300 0.039 0.000 1.109 137 M CB 0.117 32.590 32.600 -0.212 0.000 1.342 137 M HN -0.091 nan 8.290 nan 0.000 0.405 138 E N 0.351 120.530 120.200 -0.035 0.000 2.106 138 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 138 E C 1.769 178.355 176.600 -0.024 0.000 0.984 138 E CA 1.219 57.596 56.400 -0.038 0.000 0.806 138 E CB -0.458 29.210 29.700 -0.053 0.000 0.750 138 E HN 0.527 nan 8.360 nan 0.000 0.458 139 L N -0.042 121.166 121.223 -0.026 0.000 2.042 139 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 139 L C 1.882 178.695 176.870 -0.094 0.000 1.076 139 L CA 1.755 56.569 54.840 -0.044 0.000 0.749 139 L CB -0.218 41.820 42.059 -0.035 0.000 0.893 139 L HN 0.281 nan 8.230 nan 0.000 0.432 140 L N -2.369 118.770 121.223 -0.139 0.000 2.513 140 L HA 0.102 4.442 4.340 -0.000 0.000 0.222 140 L C -0.040 176.355 176.870 -0.791 0.000 1.096 140 L CA -0.062 54.520 54.840 -0.431 0.000 0.857 140 L CB 0.117 41.891 42.059 -0.476 0.000 1.026 140 L HN 0.072 nan 8.230 nan 0.000 0.469 141 F N -0.146 119.792 119.950 -0.019 0.000 2.584 141 F HA 0.317 4.843 4.527 -0.000 0.000 0.328 141 F C -1.655 174.112 175.800 -0.056 0.000 1.407 141 F CA -1.656 56.335 58.000 -0.016 0.000 1.145 141 F CB 0.432 39.328 39.000 -0.175 0.000 1.440 141 F HN -0.169 nan 8.300 nan 0.000 0.580 142 P HA -0.085 nan 4.420 nan 0.000 0.223 142 P C 1.064 178.413 177.300 0.080 0.000 1.151 142 P CA 1.181 64.309 63.100 0.046 0.000 0.787 142 P CB 0.481 32.195 31.700 0.024 0.000 0.788 143 L N 0.108 121.434 121.223 0.172 0.000 2.629 143 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 143 L C 1.037 178.058 176.870 0.252 0.000 1.151 143 L CA -0.128 54.832 54.840 0.201 0.000 0.924 143 L CB -1.156 41.034 42.059 0.218 0.000 1.137 143 L HN -0.007 nan 8.230 nan 0.000 0.457 144 T N -3.011 111.613 114.554 0.117 0.000 2.946 144 T HA 0.023 4.372 4.350 -0.000 0.000 0.311 144 T C 1.132 175.841 174.700 0.015 0.000 1.063 144 T CA -0.373 61.707 62.100 -0.034 0.000 1.139 144 T CB 1.251 69.885 68.868 -0.391 0.000 0.994 144 T HN 0.023 nan 8.240 nan 0.000 0.547 145 K N 1.500 121.922 120.400 0.037 0.000 2.314 145 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 145 K C 1.122 177.706 176.600 -0.026 0.000 1.045 145 K CA 0.624 56.924 56.287 0.021 0.000 0.988 145 K CB 0.182 32.712 32.500 0.049 0.000 0.783 145 K HN 0.937 nan 8.250 nan 0.000 0.484 146 G N 0.173 108.923 108.800 -0.084 0.000 2.523 146 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 146 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 146 G C -1.619 173.151 174.900 -0.218 0.000 1.450 146 G CA -0.778 44.255 45.100 -0.111 0.000 0.790 146 G HN -0.028 nan 8.290 nan 0.000 0.496 147 I N 0.763 121.196 120.570 -0.228 0.000 2.647 147 I HA 0.559 4.728 4.170 -0.000 0.000 0.295 147 I C 0.168 176.113 176.117 -0.287 0.000 1.078 147 I CA -0.842 60.267 61.300 -0.319 0.000 1.048 147 I CB 2.832 40.642 38.000 -0.318 0.000 1.239 147 I HN 0.717 nan 8.210 nan 0.000 0.421 148 T N 3.292 117.668 114.554 -0.295 0.000 2.932 148 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 148 T C -0.635 173.893 174.700 -0.286 0.000 1.039 148 T CA -0.674 61.236 62.100 -0.317 0.000 1.024 148 T CB 1.796 70.438 68.868 -0.377 0.000 1.090 148 T HN 0.340 nan 8.240 nan 0.000 0.496 149 I N 2.535 122.903 120.570 -0.336 0.000 2.390 149 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 149 I C -0.194 175.797 176.117 -0.210 0.000 1.016 149 I CA -0.788 60.359 61.300 -0.256 0.000 1.151 149 I CB 1.683 39.504 38.000 -0.298 0.000 1.293 149 I HN 0.459 nan 8.210 nan 0.000 0.458 150 Q N 4.998 124.740 119.800 -0.097 0.000 2.421 150 Q HA 0.344 4.684 4.340 -0.000 0.000 0.242 150 Q C -0.367 175.684 176.000 0.085 0.000 1.024 150 Q CA -0.308 55.474 55.803 -0.036 0.000 0.891 150 Q CB 1.507 30.235 28.738 -0.017 0.000 1.222 150 Q HN 0.529 nan 8.270 nan 0.000 0.483 151 S N 2.566 118.286 115.700 0.034 0.000 2.533 151 S HA 0.081 4.551 4.470 -0.000 0.000 0.282 151 S C 0.382 174.976 174.600 -0.011 0.000 1.304 151 S CA -0.138 58.073 58.200 0.019 0.000 1.063 151 S CB 0.735 63.929 63.200 -0.010 0.000 0.881 151 S HN 0.377 nan 8.310 nan 0.000 0.493 152 E N 1.079 121.189 120.200 -0.150 0.000 2.292 152 E HA 0.204 4.554 4.350 -0.000 0.000 0.258 152 E C 0.918 177.425 176.600 -0.156 0.000 1.115 152 E CA -0.855 55.400 56.400 -0.242 0.000 0.929 152 E CB 0.371 29.832 29.700 -0.398 0.000 1.161 152 E HN 0.596 nan 8.360 nan 0.000 0.453 153 C N 1.236 120.480 119.300 -0.093 0.000 2.349 153 C HA -0.169 4.290 4.460 -0.000 0.000 0.274 153 C C -0.395 174.698 174.990 0.173 0.000 1.178 153 C CA 1.113 60.202 59.018 0.118 0.000 1.769 153 C CB -1.728 26.106 27.740 0.157 0.000 2.047 153 C HN 0.728 nan 8.230 nan 0.000 0.448 154 P HA -0.042 nan 4.420 nan 0.000 0.220 154 P C 1.630 179.001 177.300 0.117 0.000 1.148 154 P CA 1.210 64.357 63.100 0.079 0.000 0.803 154 P CB -0.228 31.526 31.700 0.090 0.000 0.782 155 V N 0.253 120.202 119.914 0.059 0.000 2.255 155 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 155 V C 2.602 178.777 176.094 0.136 0.000 1.051 155 V CA 2.639 64.997 62.300 0.097 0.000 1.018 155 V CB -1.903 29.927 31.823 0.012 0.000 0.641 155 V HN 0.185 nan 8.190 nan 0.000 0.445 156 G N -0.801 108.097 108.800 0.165 0.000 2.448 156 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 156 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 156 G C 1.547 176.540 174.900 0.155 0.000 1.135 156 G CA 0.417 45.627 45.100 0.183 0.000 0.784 156 G HN 0.468 nan 8.290 nan 0.000 0.543 157 L N 0.776 122.083 121.223 0.141 0.000 2.201 157 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 157 L C 2.470 179.349 176.870 0.015 0.000 1.105 157 L CA 0.792 55.639 54.840 0.011 0.000 0.775 157 L CB -0.269 41.756 42.059 -0.057 0.000 0.913 157 L HN 0.423 nan 8.230 nan 0.000 0.440 158 I N -3.868 116.732 120.570 0.049 0.000 3.875 158 I HA 0.383 4.553 4.170 -0.000 0.000 0.329 158 I C 1.222 177.362 176.117 0.039 0.000 1.295 158 I CA 0.455 61.773 61.300 0.031 0.000 1.129 158 I CB -0.087 37.932 38.000 0.032 0.000 1.008 158 I HN 0.180 nan 8.210 nan 0.000 0.413 159 G N 1.329 110.161 108.800 0.054 0.000 2.143 159 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.248 159 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.248 159 G C -0.255 174.685 174.900 0.066 0.000 0.991 159 G CA 0.231 45.363 45.100 0.054 0.000 0.689 159 G HN 0.505 nan 8.290 nan 0.000 0.522 160 D N 0.265 120.719 120.400 0.089 0.000 2.368 160 D HA 0.433 5.073 4.640 -0.000 0.000 0.240 160 D C 0.128 176.482 176.300 0.090 0.000 1.169 160 D CA 0.290 54.351 54.000 0.103 0.000 0.906 160 D CB 0.828 41.726 40.800 0.163 0.000 1.187 160 D HN 0.159 nan 8.370 nan 0.000 0.435 161 D N 0.661 121.109 120.400 0.080 0.000 2.404 161 D HA 0.125 4.764 4.640 -0.000 0.000 0.267 161 D C 1.000 177.328 176.300 0.048 0.000 1.194 161 D CA -0.492 53.545 54.000 0.060 0.000 0.910 161 D CB -0.081 40.750 40.800 0.051 0.000 1.090 161 D HN 0.390 nan 8.370 nan 0.000 0.511 162 I N -0.367 120.226 120.570 0.040 0.000 2.830 162 I HA -0.023 4.147 4.170 -0.000 0.000 0.263 162 I C 1.333 177.418 176.117 -0.054 0.000 1.230 162 I CA 0.283 61.574 61.300 -0.015 0.000 1.480 162 I CB 0.046 38.023 38.000 -0.038 0.000 1.095 162 I HN -0.010 nan 8.210 nan 0.000 0.455 163 S N 1.788 117.482 115.700 -0.011 0.000 2.368 163 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 163 S C 2.347 176.993 174.600 0.075 0.000 1.029 163 S CA 1.255 59.476 58.200 0.036 0.000 0.988 163 S CB -0.354 62.927 63.200 0.135 0.000 0.838 163 S HN 0.683 nan 8.310 nan 0.000 0.462 164 A N 1.371 124.225 122.820 0.057 0.000 1.908 164 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 164 A C 2.328 179.930 177.584 0.029 0.000 1.181 164 A CA 1.633 53.701 52.037 0.051 0.000 0.627 164 A CB -0.944 18.080 19.000 0.040 0.000 0.818 164 A HN 0.349 nan 8.150 nan 0.000 0.445 165 V N -0.131 119.783 119.914 0.001 0.000 2.343 165 V HA -0.236 3.883 4.120 -0.000 0.000 0.247 165 V C 3.047 179.115 176.094 -0.042 0.000 1.051 165 V CA 1.884 64.169 62.300 -0.026 0.000 1.036 165 V CB -1.401 30.391 31.823 -0.052 0.000 0.654 165 V HN 0.617 nan 8.190 nan 0.000 0.451 166 A N 0.528 123.308 122.820 -0.068 0.000 1.883 166 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 166 A C 2.061 179.663 177.584 0.030 0.000 1.186 166 A CA 2.510 54.492 52.037 -0.091 0.000 0.624 166 A CB -0.946 17.902 19.000 -0.254 0.000 0.822 166 A HN 0.689 nan 8.150 nan 0.000 0.444 167 N N -0.083 118.685 118.700 0.114 0.000 2.084 167 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 167 N C 1.975 177.524 175.510 0.066 0.000 1.030 167 N CA 1.275 54.410 53.050 0.141 0.000 0.849 167 N CB -0.272 38.300 38.487 0.142 0.000 1.012 167 N HN 0.503 nan 8.380 nan 0.000 0.423 168 A N 0.379 123.220 122.820 0.036 0.000 1.898 168 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 168 A C 2.291 179.877 177.584 0.003 0.000 1.181 168 A CA 1.481 53.528 52.037 0.016 0.000 0.620 168 A CB -0.580 18.424 19.000 0.008 0.000 0.819 168 A HN 0.195 nan 8.150 nan 0.000 0.442 169 S N -0.524 115.168 115.700 -0.012 0.000 2.402 169 S HA -0.110 4.359 4.470 -0.000 0.000 0.229 169 S C 2.266 176.853 174.600 -0.022 0.000 1.021 169 S CA 1.288 59.469 58.200 -0.031 0.000 0.974 169 S CB -0.268 62.894 63.200 -0.063 0.000 0.800 169 S HN 0.677 nan 8.310 nan 0.000 0.484 170 S N 1.259 116.958 115.700 -0.000 0.000 2.383 170 S HA -0.117 4.352 4.470 -0.000 0.000 0.227 170 S C 2.066 176.676 174.600 0.017 0.000 1.026 170 S CA 1.146 59.355 58.200 0.016 0.000 0.981 170 S CB -0.149 63.091 63.200 0.067 0.000 0.818 170 S HN 0.424 nan 8.310 nan 0.000 0.472 171 K N 1.035 121.447 120.400 0.020 0.000 2.057 171 K HA 0.194 4.513 4.320 -0.000 0.000 0.206 171 K C 2.491 179.093 176.600 0.003 0.000 1.050 171 K CA 1.010 57.305 56.287 0.013 0.000 0.935 171 K CB -1.264 31.244 32.500 0.014 0.000 0.715 171 K HN 0.601 nan 8.250 nan 0.000 0.439 172 A N 0.769 123.587 122.820 -0.003 0.000 1.902 172 A HA -0.001 4.318 4.320 -0.000 0.000 0.217 172 A C 2.193 179.770 177.584 -0.013 0.000 1.181 172 A CA 1.506 53.537 52.037 -0.009 0.000 0.623 172 A CB -0.421 18.570 19.000 -0.015 0.000 0.818 172 A HN 0.366 nan 8.150 nan 0.000 0.443 173 L N -1.957 119.255 121.223 -0.018 0.000 2.416 173 L HA 0.044 4.383 4.340 -0.000 0.000 0.216 173 L C 0.395 177.257 176.870 -0.013 0.000 1.098 173 L CA 0.513 55.339 54.840 -0.023 0.000 0.840 173 L CB -0.185 41.850 42.059 -0.040 0.000 0.981 173 L HN 0.337 nan 8.230 nan 0.000 0.462 174 D N 1.483 121.880 120.400 -0.005 0.000 2.746 174 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 174 D C -0.052 176.251 176.300 0.003 0.000 1.129 174 D CA 0.950 54.952 54.000 0.004 0.000 0.691 174 D CB -0.517 40.286 40.800 0.005 0.000 1.077 174 D HN 0.324 nan 8.370 nan 0.000 0.432 175 K N -0.443 119.955 120.400 -0.003 0.000 2.508 175 K HA 0.505 4.824 4.320 -0.000 0.000 0.260 175 K C -2.734 173.866 176.600 0.001 0.000 0.949 175 K CA -1.869 54.414 56.287 -0.007 0.000 0.834 175 K CB 2.241 34.720 32.500 -0.034 0.000 1.365 175 K HN -0.214 nan 8.250 nan 0.000 0.437 176 P HA 0.049 nan 4.420 nan 0.000 0.267 176 P C -1.111 176.175 177.300 -0.022 0.000 1.209 176 P CA -0.265 62.858 63.100 0.037 0.000 0.763 176 P CB 0.518 32.250 31.700 0.053 0.000 0.816 177 V N 6.115 126.015 119.914 -0.024 0.000 2.380 177 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 177 V C 0.093 176.049 176.094 -0.230 0.000 1.015 177 V CA -0.320 61.903 62.300 -0.129 0.000 0.834 177 V CB 1.152 32.904 31.823 -0.119 0.000 1.009 177 V HN 0.412 nan 8.190 nan 0.000 0.428 178 I N 7.918 128.276 120.570 -0.353 0.000 2.328 178 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 178 I C -2.291 173.383 176.117 -0.738 0.000 1.012 178 I CA -1.954 58.968 61.300 -0.630 0.000 1.195 178 I CB 2.391 40.136 38.000 -0.425 0.000 1.350 178 I HN 0.380 nan 8.210 nan 0.000 0.464 179 P HA 0.215 nan 4.420 nan 0.000 0.285 179 P C -0.830 176.142 177.300 -0.546 0.000 1.259 179 P CA -0.257 62.462 63.100 -0.634 0.000 0.794 179 P CB 1.775 33.144 31.700 -0.551 0.000 0.940 180 V N 5.104 124.800 119.914 -0.364 0.000 2.447 180 V HA 0.337 4.456 4.120 -0.000 0.000 0.292 180 V C 0.773 176.780 176.094 -0.146 0.000 1.021 180 V CA -0.586 61.560 62.300 -0.257 0.000 0.850 180 V CB 1.495 33.140 31.823 -0.297 0.000 1.005 180 V HN 0.413 nan 8.190 nan 0.000 0.426 181 R N 2.947 123.384 120.500 -0.105 0.000 3.701 181 R HA 0.200 4.539 4.340 -0.000 0.000 0.210 181 R C 0.470 176.705 176.300 -0.109 0.000 1.598 181 R CA -0.154 55.896 56.100 -0.084 0.000 1.427 181 R CB -0.032 30.234 30.300 -0.056 0.000 1.339 181 R HN 0.921 nan 8.270 nan 0.000 0.720 182 C N -0.824 118.416 119.300 -0.099 0.000 2.395 182 C HA 0.305 4.765 4.460 -0.000 0.000 0.315 182 C C 0.112 175.027 174.990 -0.125 0.000 1.399 182 C CA -1.219 57.739 59.018 -0.100 0.000 1.788 182 C CB -1.289 26.423 27.740 -0.047 0.000 2.564 182 C HN 0.447 nan 8.230 nan 0.000 0.552 183 E N 0.993 121.038 120.200 -0.259 0.000 2.502 183 E HA 0.328 4.678 4.350 -0.000 0.000 0.261 183 E C 1.532 177.872 176.600 -0.434 0.000 0.974 183 E CA 1.000 57.162 56.400 -0.396 0.000 0.936 183 E CB 0.520 29.775 29.700 -0.742 0.000 0.926 183 E HN 0.610 nan 8.360 nan 0.000 0.459 184 G N 2.245 110.906 108.800 -0.230 0.000 2.559 184 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 184 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 184 G C 0.969 175.815 174.900 -0.091 0.000 1.126 184 G CA 0.526 45.555 45.100 -0.119 0.000 0.778 184 G HN 0.626 nan 8.290 nan 0.000 0.543 185 F N 0.564 120.507 119.950 -0.012 0.000 2.661 185 F HA 0.410 4.938 4.527 0.000 0.000 0.298 185 F C 1.175 176.970 175.800 -0.008 0.000 1.137 185 F CA -1.045 56.949 58.000 -0.009 0.000 1.454 185 F CB -0.188 38.804 39.000 -0.013 0.000 1.103 185 F HN -0.143 nan 8.300 nan 0.000 0.577 186 R N 1.423 121.708 120.500 -0.360 0.000 2.539 186 R HA 0.451 4.790 4.340 -0.000 0.000 0.275 186 R C 0.991 177.246 176.300 -0.075 0.000 1.077 186 R CA 0.303 56.298 56.100 -0.175 0.000 1.097 186 R CB 0.235 30.361 30.300 -0.291 0.000 1.018 186 R HN 0.498 nan 8.270 nan 0.000 0.483 187 G N 0.264 109.050 108.800 -0.023 0.000 2.601 187 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.252 187 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.252 187 G C 0.341 175.247 174.900 0.011 0.000 1.294 187 G CA -0.041 45.050 45.100 -0.015 0.000 0.912 187 G HN 0.787 nan 8.290 nan 0.000 0.574 188 V N -3.639 116.282 119.914 0.012 0.000 3.382 188 V HA 0.714 4.834 4.120 -0.000 0.000 0.296 188 V C 0.602 176.724 176.094 0.046 0.000 1.529 188 V CA 1.632 63.955 62.300 0.040 0.000 1.048 188 V CB -0.232 31.625 31.823 0.057 0.000 0.878 188 V HN 2.664 nan 8.190 nan 0.000 0.442 189 S N -0.816 114.883 115.700 -0.001 0.000 2.655 189 S HA 0.299 4.768 4.470 -0.000 0.000 0.273 189 S C 0.127 174.609 174.600 -0.197 0.000 1.177 189 S CA 0.059 58.242 58.200 -0.027 0.000 0.918 189 S CB 1.295 64.540 63.200 0.075 0.000 1.217 189 S HN 0.032 nan 8.310 nan 0.000 0.492 190 Q N 1.034 120.585 119.800 -0.416 0.000 2.226 190 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 190 Q C 2.153 177.617 176.000 -0.893 0.000 0.975 190 Q CA 1.676 57.081 55.803 -0.664 0.000 0.866 190 Q CB -0.470 27.707 28.738 -0.936 0.000 0.915 190 Q HN 0.645 nan 8.270 nan 0.000 0.440 191 S N 0.089 115.304 115.700 -0.809 0.000 2.359 191 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 191 S C 1.697 176.122 174.600 -0.292 0.000 1.035 191 S CA 1.105 58.971 58.200 -0.557 0.000 1.018 191 S CB -0.245 63.013 63.200 0.096 0.000 0.876 191 S HN 0.398 nan 8.310 nan 0.000 0.448 192 L N 1.586 122.715 121.223 -0.157 0.000 2.191 192 L HA 0.118 4.458 4.340 -0.000 0.000 0.212 192 L C 2.306 179.100 176.870 -0.126 0.000 1.103 192 L CA 1.793 56.583 54.840 -0.083 0.000 0.769 192 L CB -1.187 40.830 42.059 -0.069 0.000 0.908 192 L HN 0.409 nan 8.230 nan 0.000 0.438 193 G N -1.635 107.045 108.800 -0.199 0.000 2.440 193 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.218 193 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.218 193 G C 1.339 176.205 174.900 -0.056 0.000 1.154 193 G CA 1.165 46.178 45.100 -0.145 0.000 0.767 193 G HN 0.608 nan 8.290 nan 0.000 0.552 194 H N -1.294 117.711 119.070 -0.108 0.000 2.289 194 H HA -0.141 4.414 4.556 -0.000 0.000 0.296 194 H C 2.300 177.565 175.328 -0.104 0.000 1.091 194 H CA 1.403 57.406 56.048 -0.074 0.000 1.274 194 H CB -0.230 29.540 29.762 0.013 0.000 1.364 194 H HN 0.542 nan 8.280 nan 0.000 0.490 195 H N 0.423 119.355 119.070 -0.230 0.000 2.321 195 H HA -0.108 4.447 4.556 -0.000 0.000 0.300 195 H C 2.306 177.420 175.328 -0.356 0.000 1.087 195 H CA 1.134 56.779 56.048 -0.672 0.000 1.319 195 H CB 0.106 29.436 29.762 -0.719 0.000 1.379 195 H HN 0.208 nan 8.280 nan 0.000 0.501 196 I N 0.742 121.249 120.570 -0.105 0.000 2.151 196 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 196 I C 2.844 178.972 176.117 0.019 0.000 1.080 196 I CA 1.210 62.461 61.300 -0.082 0.000 1.339 196 I CB -0.377 37.577 38.000 -0.077 0.000 1.039 196 I HN 0.389 nan 8.210 nan 0.000 0.409 197 A N 0.429 123.283 122.820 0.055 0.000 1.933 197 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 197 A C 2.104 179.711 177.584 0.038 0.000 1.175 197 A CA 1.817 53.925 52.037 0.119 0.000 0.628 197 A CB -0.855 18.107 19.000 -0.064 0.000 0.814 197 A HN 0.490 nan 8.150 nan 0.000 0.444 198 N N -0.087 118.622 118.700 0.015 0.000 2.120 198 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 198 N C 0.959 176.510 175.510 0.068 0.000 1.024 198 N CA 1.568 54.653 53.050 0.059 0.000 0.852 198 N CB -0.258 38.277 38.487 0.081 0.000 1.003 198 N HN 0.404 nan 8.380 nan 0.000 0.424 199 D N 0.663 121.093 120.400 0.049 0.000 2.144 199 D HA -0.081 4.558 4.640 -0.000 0.000 0.199 199 D C 2.097 178.462 176.300 0.110 0.000 0.984 199 D CA 0.487 54.509 54.000 0.036 0.000 0.834 199 D CB -0.287 40.503 40.800 -0.016 0.000 0.955 199 D HN 0.020 nan 8.370 nan 0.000 0.465 200 V N 0.388 120.407 119.914 0.175 0.000 2.307 200 V HA -0.190 3.929 4.120 -0.000 0.000 0.245 200 V C 2.588 178.894 176.094 0.354 0.000 1.045 200 V CA 0.983 63.464 62.300 0.302 0.000 1.024 200 V CB -0.404 31.551 31.823 0.220 0.000 0.651 200 V HN 0.074 nan 8.190 nan 0.000 0.449 201 V N 0.133 120.211 119.914 0.273 0.000 2.407 201 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 201 V C 2.579 178.785 176.094 0.186 0.000 1.055 201 V CA 2.350 64.786 62.300 0.226 0.000 1.049 201 V CB -0.827 31.084 31.823 0.148 0.000 0.662 201 V HN 0.520 nan 8.190 nan 0.000 0.455 202 R N -0.034 120.532 120.500 0.110 0.000 2.081 202 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 202 R C 1.813 178.115 176.300 0.003 0.000 1.131 202 R CA 2.155 58.236 56.100 -0.032 0.000 0.960 202 R CB -0.166 29.982 30.300 -0.254 0.000 0.856 202 R HN 0.499 nan 8.270 nan 0.000 0.436 203 D N -1.602 118.832 120.400 0.056 0.000 2.277 203 D HA -0.044 4.595 4.640 -0.000 0.000 0.209 203 D C 1.173 177.379 176.300 -0.157 0.000 0.970 203 D CA 0.836 54.796 54.000 -0.067 0.000 0.874 203 D CB -0.052 40.693 40.800 -0.092 0.000 0.982 203 D HN 0.309 nan 8.370 nan 0.000 0.504 204 W N 0.003 121.317 121.300 0.023 0.000 2.907 204 W HA 0.391 5.051 4.660 -0.001 0.000 0.271 204 W C 1.890 178.423 176.519 0.023 0.000 1.253 204 W CA -0.176 57.179 57.345 0.017 0.000 1.501 204 W CB 0.378 29.843 29.460 0.008 0.000 1.047 204 W HN -0.143 nan 8.180 nan 0.000 0.610 205 I N -1.573 119.132 120.570 0.225 0.000 3.366 205 I HA -0.036 4.134 4.170 -0.000 0.000 0.267 205 I C 1.883 178.054 176.117 0.090 0.000 1.149 205 I CA 0.113 61.495 61.300 0.136 0.000 1.436 205 I CB -0.398 37.665 38.000 0.104 0.000 1.379 205 I HN -0.267 nan 8.210 nan 0.000 0.460 206 L N 1.452 122.743 121.223 0.113 0.000 2.191 206 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 206 L C 1.661 178.563 176.870 0.053 0.000 1.103 206 L CA 1.766 56.668 54.840 0.103 0.000 0.769 206 L CB -0.707 41.469 42.059 0.194 0.000 0.908 206 L HN 0.246 nan 8.230 nan 0.000 0.438 207 N N -0.626 118.115 118.700 0.069 0.000 2.398 207 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 207 N C 1.028 176.559 175.510 0.034 0.000 1.122 207 N CA 0.153 53.237 53.050 0.056 0.000 0.866 207 N CB -0.265 38.251 38.487 0.050 0.000 0.970 207 N HN 0.346 nan 8.380 nan 0.000 0.462 208 N N 1.023 119.743 118.700 0.034 0.000 2.381 208 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 208 N C 0.853 176.400 175.510 0.062 0.000 1.025 208 N CA 0.741 53.818 53.050 0.044 0.000 0.888 208 N CB 0.127 38.644 38.487 0.051 0.000 0.965 208 N HN 0.325 nan 8.380 nan 0.000 0.438 209 R N 0.393 120.934 120.500 0.069 0.000 2.577 209 R HA 0.152 4.492 4.340 -0.000 0.000 0.344 209 R C -0.200 176.221 176.300 0.201 0.000 1.037 209 R CA -0.244 55.946 56.100 0.149 0.000 1.102 209 R CB 0.627 31.063 30.300 0.228 0.000 1.313 209 R HN 0.258 nan 8.270 nan 0.000 0.561 210 E N 0.663 120.928 120.200 0.110 0.000 2.529 210 E HA -0.051 4.299 4.350 -0.000 0.000 0.259 210 E C 0.739 177.436 176.600 0.162 0.000 0.966 210 E CA 1.172 57.647 56.400 0.125 0.000 0.937 210 E CB 0.305 30.057 29.700 0.086 0.000 0.923 210 E HN 0.454 nan 8.360 nan 0.000 0.468 211 G N 3.336 112.260 108.800 0.206 0.000 2.199 211 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 211 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 211 G C -0.035 174.959 174.900 0.157 0.000 0.982 211 G CA 0.249 45.447 45.100 0.163 0.000 0.632 211 G HN 0.520 nan 8.290 nan 0.000 0.529 212 Q N 0.856 120.778 119.800 0.204 0.000 2.227 212 Q HA 0.554 4.893 4.340 -0.000 0.000 0.245 212 Q C -2.227 173.789 176.000 0.025 0.000 0.926 212 Q CA -1.969 53.907 55.803 0.122 0.000 0.895 212 Q CB 0.493 29.318 28.738 0.146 0.000 1.230 212 Q HN 0.298 nan 8.270 nan 0.000 0.450 213 P HA 0.256 nan 4.420 nan 0.000 0.269 213 P C -1.059 176.174 177.300 -0.112 0.000 1.209 213 P CA -0.058 63.003 63.100 -0.065 0.000 0.776 213 P CB 0.288 31.966 31.700 -0.037 0.000 0.876 214 F N -0.662 119.047 119.950 -0.402 0.000 2.651 214 F HA 0.402 4.929 4.527 -0.000 0.000 0.329 214 F C -0.433 175.201 175.800 -0.275 0.000 1.186 214 F CA -0.492 57.235 58.000 -0.455 0.000 1.046 214 F CB 0.972 39.348 39.000 -1.039 0.000 1.296 214 F HN 0.327 nan 8.300 nan 0.000 0.497 215 E N 3.037 122.792 120.200 -0.741 0.000 2.220 215 E HA 0.496 4.845 4.350 -0.000 0.000 0.272 215 E C -0.026 176.254 176.600 -0.533 0.000 1.099 215 E CA 0.098 56.196 56.400 -0.503 0.000 0.907 215 E CB 0.017 29.477 29.700 -0.399 0.000 1.022 215 E HN 0.693 nan 8.360 nan 0.000 0.428 216 T N -0.886 113.554 114.554 -0.189 0.000 2.944 216 T HA 0.749 5.099 4.350 -0.000 0.000 0.284 216 T C 0.587 175.269 174.700 -0.030 0.000 1.010 216 T CA 0.028 62.123 62.100 -0.009 0.000 1.025 216 T CB 1.613 70.547 68.868 0.110 0.000 1.079 216 T HN 0.813 nan 8.240 nan 0.000 0.516 217 T N -2.001 112.560 114.554 0.012 0.000 2.926 217 T HA 0.590 4.940 4.350 -0.000 0.000 0.289 217 T C -2.384 172.266 174.700 -0.083 0.000 1.054 217 T CA -2.043 60.032 62.100 -0.042 0.000 1.015 217 T CB 1.421 70.280 68.868 -0.016 0.000 1.167 217 T HN 0.295 nan 8.240 nan 0.000 0.526 218 P HA 0.129 nan 4.420 nan 0.000 0.229 218 P C -0.192 176.931 177.300 -0.294 0.000 1.160 218 P CA 0.559 63.428 63.100 -0.385 0.000 0.777 218 P CB -0.115 31.120 31.700 -0.775 0.000 0.814 219 Y N -1.002 119.320 120.300 0.037 0.000 2.720 219 Y HA 0.243 4.793 4.550 -0.000 0.000 0.277 219 Y C 0.124 175.992 175.900 -0.054 0.000 1.144 219 Y CA -1.433 56.568 58.100 -0.165 0.000 1.221 219 Y CB -0.793 37.482 38.460 -0.309 0.000 1.163 219 Y HN -0.155 nan 8.280 nan 0.000 0.537 220 D N 1.504 122.013 120.400 0.182 0.000 2.317 220 D HA 0.349 4.989 4.640 -0.000 0.000 0.252 220 D C 0.172 176.596 176.300 0.206 0.000 1.174 220 D CA 0.289 54.400 54.000 0.186 0.000 0.866 220 D CB 1.660 42.588 40.800 0.212 0.000 1.127 220 D HN 0.133 nan 8.370 nan 0.000 0.467 221 V N -1.020 118.988 119.914 0.156 0.000 3.141 221 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 221 V C -0.787 175.356 176.094 0.083 0.000 1.157 221 V CA -1.183 61.195 62.300 0.130 0.000 1.041 221 V CB 1.831 33.723 31.823 0.115 0.000 1.071 221 V HN 0.510 nan 8.190 nan 0.000 0.441 222 A N 1.891 124.729 122.820 0.030 0.000 2.365 222 A HA 0.869 5.188 4.320 -0.000 0.000 0.318 222 A C -0.636 176.926 177.584 -0.037 0.000 1.091 222 A CA -0.790 51.251 52.037 0.008 0.000 0.763 222 A CB 1.187 20.144 19.000 -0.071 0.000 1.248 222 A HN 0.925 nan 8.150 nan 0.000 0.442 223 I N 3.417 123.988 120.570 0.001 0.000 2.322 223 I HA 0.156 4.325 4.170 -0.000 0.000 0.292 223 I C -0.612 175.483 176.117 -0.035 0.000 1.060 223 I CA -0.109 61.189 61.300 -0.004 0.000 1.309 223 I CB 0.435 38.448 38.000 0.021 0.000 1.415 223 I HN 0.368 nan 8.210 nan 0.000 0.492 224 I N 6.013 126.527 120.570 -0.094 0.000 2.307 224 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 224 I C 0.979 177.017 176.117 -0.130 0.000 1.021 224 I CA -0.241 60.932 61.300 -0.210 0.000 1.224 224 I CB 0.563 38.351 38.000 -0.354 0.000 1.376 224 I HN 0.872 nan 8.210 nan 0.000 0.470 225 G N 4.621 113.302 108.800 -0.198 0.000 2.207 225 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 225 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 225 G C -0.375 174.325 174.900 -0.334 0.000 1.053 225 G CA -0.362 44.569 45.100 -0.283 0.000 0.764 225 G HN 0.627 nan 8.290 nan 0.000 0.495 226 D N -0.696 119.411 120.400 -0.488 0.000 2.620 226 D HA 0.502 5.142 4.640 -0.000 0.000 0.252 226 D C 0.370 176.388 176.300 -0.470 0.000 1.207 226 D CA -0.815 53.023 54.000 -0.270 0.000 0.884 226 D CB 0.803 41.552 40.800 -0.084 0.000 1.262 226 D HN 0.107 nan 8.370 nan 0.000 0.552 227 Y N 2.573 122.863 120.300 -0.016 0.000 2.532 227 Y HA 0.164 4.714 4.550 -0.000 0.000 0.283 227 Y C 1.149 176.972 175.900 -0.128 0.000 1.181 227 Y CA -0.462 57.600 58.100 -0.063 0.000 1.256 227 Y CB -0.277 38.147 38.460 -0.061 0.000 1.112 227 Y HN 0.418 nan 8.280 nan 0.000 0.521 228 N N 0.683 119.305 118.700 -0.129 0.000 2.740 228 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 228 N C -1.028 174.315 175.510 -0.279 0.000 1.062 228 N CA 0.163 53.044 53.050 -0.282 0.000 0.704 228 N CB -1.081 37.157 38.487 -0.415 0.000 0.968 228 N HN 0.110 nan 8.380 nan 0.000 0.547 229 I N 0.586 121.018 120.570 -0.231 0.000 2.581 229 I HA 0.180 4.349 4.170 -0.000 0.000 0.285 229 I C 1.979 177.893 176.117 -0.337 0.000 1.129 229 I CA 1.354 62.467 61.300 -0.312 0.000 1.397 229 I CB -0.508 37.235 38.000 -0.429 0.000 1.399 229 I HN 0.514 nan 8.210 nan 0.000 0.537 230 G N 5.232 113.594 108.800 -0.731 0.000 2.187 230 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.261 230 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.261 230 G C 0.988 175.643 174.900 -0.408 0.000 1.000 230 G CA 0.680 45.301 45.100 -0.798 0.000 0.718 230 G HN 1.707 nan 8.290 nan 0.000 0.519 231 G N -1.226 107.352 108.800 -0.371 0.000 2.142 231 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.225 231 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.225 231 G C 0.689 175.542 174.900 -0.079 0.000 1.015 231 G CA 0.922 45.948 45.100 -0.124 0.000 0.716 231 G HN 0.547 nan 8.290 nan 0.000 0.508 232 D N 0.310 120.594 120.400 -0.193 0.000 2.144 232 D HA 0.024 4.664 4.640 -0.000 0.000 0.199 232 D C 2.604 178.840 176.300 -0.107 0.000 0.984 232 D CA 1.712 55.568 54.000 -0.241 0.000 0.834 232 D CB -0.313 40.075 40.800 -0.687 0.000 0.955 232 D HN 0.726 nan 8.370 nan 0.000 0.465 233 A N 0.282 122.997 122.820 -0.175 0.000 1.970 233 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 233 A C 1.947 179.572 177.584 0.068 0.000 1.170 233 A CA 0.499 52.496 52.037 -0.067 0.000 0.645 233 A CB -0.784 18.122 19.000 -0.156 0.000 0.816 233 A HN 0.216 nan 8.150 nan 0.000 0.447 234 W N -0.089 121.263 121.300 0.088 0.000 2.363 234 W HA -0.043 4.617 4.660 -0.000 0.000 0.296 234 W C 2.554 179.128 176.519 0.093 0.000 1.212 234 W CA 0.822 58.223 57.345 0.093 0.000 1.260 234 W CB -1.133 28.388 29.460 0.101 0.000 1.131 234 W HN 0.434 nan 8.180 nan 0.000 0.530 235 A N -0.486 122.511 122.820 0.295 0.000 2.168 235 A HA -0.031 4.288 4.320 -0.000 0.000 0.215 235 A C 2.101 179.786 177.584 0.169 0.000 1.152 235 A CA 1.682 53.839 52.037 0.199 0.000 0.716 235 A CB -0.442 18.651 19.000 0.154 0.000 0.794 235 A HN 0.147 nan 8.150 nan 0.000 0.465 236 S N -1.106 114.733 115.700 0.233 0.000 2.452 236 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 236 S C 1.994 176.766 174.600 0.287 0.000 1.057 236 S CA 0.486 58.906 58.200 0.366 0.000 0.949 236 S CB -0.224 63.151 63.200 0.293 0.000 0.836 236 S HN 0.674 nan 8.310 nan 0.000 0.518 237 R N 1.280 121.904 120.500 0.207 0.000 2.096 237 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 237 R C 2.240 178.632 176.300 0.153 0.000 1.127 237 R CA 1.170 57.371 56.100 0.168 0.000 0.968 237 R CB -0.422 30.005 30.300 0.212 0.000 0.861 237 R HN 0.422 nan 8.270 nan 0.000 0.440 238 I N 0.862 121.530 120.570 0.164 0.000 2.264 238 I HA -0.301 3.868 4.170 -0.000 0.000 0.248 238 I C 1.781 177.965 176.117 0.111 0.000 1.111 238 I CA 1.279 62.660 61.300 0.133 0.000 1.382 238 I CB 0.065 38.152 38.000 0.145 0.000 1.060 238 I HN 0.265 nan 8.210 nan 0.000 0.418 239 L N 0.007 121.282 121.223 0.087 0.000 2.056 239 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 239 L C 2.483 179.398 176.870 0.074 0.000 1.078 239 L CA 1.106 55.969 54.840 0.040 0.000 0.749 239 L CB -0.651 41.327 42.059 -0.134 0.000 0.901 239 L HN 0.274 nan 8.230 nan 0.000 0.433 240 L N -0.568 120.717 121.223 0.103 0.000 2.083 240 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 240 L C 2.669 179.546 176.870 0.011 0.000 1.083 240 L CA 1.071 55.936 54.840 0.043 0.000 0.752 240 L CB -0.546 41.520 42.059 0.013 0.000 0.899 240 L HN 0.289 nan 8.230 nan 0.000 0.433 241 E N 0.203 120.426 120.200 0.038 0.000 2.152 241 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 241 E C 1.988 178.599 176.600 0.017 0.000 0.983 241 E CA 0.802 57.217 56.400 0.026 0.000 0.818 241 E CB 0.005 29.736 29.700 0.051 0.000 0.758 241 E HN 0.568 nan 8.360 nan 0.000 0.467 242 E N 0.382 120.609 120.200 0.045 0.000 2.204 242 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 242 E C 1.825 178.434 176.600 0.014 0.000 0.989 242 E CA 0.486 56.917 56.400 0.052 0.000 0.824 242 E CB -0.049 29.724 29.700 0.120 0.000 0.756 242 E HN 0.122 nan 8.360 nan 0.000 0.477 243 M N -0.692 118.902 119.600 -0.010 0.000 2.618 243 M HA 0.028 4.508 4.480 -0.000 0.000 0.240 243 M C 0.738 176.947 176.300 -0.152 0.000 1.123 243 M CA 0.837 56.101 55.300 -0.060 0.000 1.060 243 M CB 0.512 33.083 32.600 -0.049 0.000 1.535 243 M HN 0.250 nan 8.290 nan 0.000 0.507 244 G N 0.749 109.463 108.800 -0.143 0.000 2.157 244 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.239 244 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.239 244 G C -0.088 174.657 174.900 -0.258 0.000 0.982 244 G CA -0.115 44.853 45.100 -0.220 0.000 0.650 244 G HN 0.426 nan 8.290 nan 0.000 0.527 245 L N -0.299 120.808 121.223 -0.194 0.000 2.399 245 L HA 0.669 5.008 4.340 -0.000 0.000 0.265 245 L C 0.947 177.804 176.870 -0.021 0.000 1.089 245 L CA -1.016 53.738 54.840 -0.144 0.000 0.802 245 L CB 1.313 43.270 42.059 -0.170 0.000 1.180 245 L HN 0.180 nan 8.230 nan 0.000 0.454 246 R N 1.084 121.605 120.500 0.036 0.000 2.288 246 R HA 0.423 4.763 4.340 -0.000 0.000 0.326 246 R C -1.408 174.946 176.300 0.091 0.000 0.959 246 R CA -0.551 55.592 56.100 0.072 0.000 0.834 246 R CB 1.323 31.680 30.300 0.095 0.000 1.157 246 R HN 0.436 nan 8.270 nan 0.000 0.470 247 V N 6.523 126.491 119.914 0.090 0.000 2.338 247 V HA 0.030 4.150 4.120 -0.000 0.000 0.255 247 V C 1.261 177.439 176.094 0.139 0.000 1.082 247 V CA -0.142 62.220 62.300 0.103 0.000 0.951 247 V CB 1.033 32.914 31.823 0.096 0.000 1.102 247 V HN 0.736 nan 8.190 nan 0.000 0.489 248 V N 3.765 123.776 119.914 0.163 0.000 2.667 248 V HA 0.097 4.217 4.120 -0.000 0.000 0.252 248 V C 1.067 177.280 176.094 0.197 0.000 1.065 248 V CA 1.682 64.106 62.300 0.207 0.000 1.083 248 V CB -0.251 31.718 31.823 0.243 0.000 0.692 248 V HN 0.916 nan 8.190 nan 0.000 0.468 249 A N -0.750 122.186 122.820 0.194 0.000 2.574 249 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 249 A C -1.072 176.671 177.584 0.265 0.000 1.062 249 A CA -0.587 51.598 52.037 0.247 0.000 0.686 249 A CB 1.481 20.702 19.000 0.369 0.000 1.285 249 A HN 0.230 nan 8.150 nan 0.000 0.403 250 Q N 0.814 120.772 119.800 0.262 0.000 2.309 250 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 250 Q C -1.941 174.203 176.000 0.240 0.000 1.023 250 Q CA -0.147 55.786 55.803 0.218 0.000 0.758 250 Q CB 1.963 30.774 28.738 0.121 0.000 1.247 250 Q HN 0.658 nan 8.270 nan 0.000 0.455 251 W N 1.760 122.982 121.300 -0.129 0.000 2.294 251 W HA 0.268 4.928 4.660 -0.001 0.000 0.314 251 W C 0.580 176.859 176.519 -0.400 0.000 1.044 251 W CA -0.756 56.480 57.345 -0.180 0.000 1.284 251 W CB 1.356 30.719 29.460 -0.163 0.000 1.231 251 W HN 0.595 nan 8.180 nan 0.000 0.419 252 S N 0.924 116.487 115.700 -0.227 0.000 2.730 252 S HA 0.295 4.765 4.470 -0.000 0.000 0.244 252 S C 0.693 175.288 174.600 -0.008 0.000 1.022 252 S CA -0.461 57.704 58.200 -0.059 0.000 1.014 252 S CB 0.087 63.277 63.200 -0.015 0.000 0.963 252 S HN 0.466 nan 8.310 nan 0.000 0.540 253 G N 1.445 110.210 108.800 -0.059 0.000 2.299 253 G HA2 0.358 4.317 3.960 -0.000 0.000 0.256 253 G HA3 0.358 4.317 3.960 -0.000 0.000 0.256 253 G C 0.149 175.027 174.900 -0.036 0.000 1.259 253 G CA 0.201 45.281 45.100 -0.034 0.000 0.943 253 G HN 0.321 nan 8.290 nan 0.000 0.479 254 D N 0.253 120.683 120.400 0.051 0.000 2.945 254 D HA -0.129 4.511 4.640 -0.000 0.000 0.225 254 D C 1.014 177.407 176.300 0.156 0.000 1.158 254 D CA 1.658 55.769 54.000 0.185 0.000 0.805 254 D CB -1.108 39.858 40.800 0.275 0.000 1.098 254 D HN 0.804 nan 8.370 nan 0.000 0.426 255 G N -1.022 107.822 108.800 0.075 0.000 2.477 255 G HA2 0.629 4.588 3.960 -0.000 0.000 0.304 255 G HA3 0.629 4.588 3.960 -0.000 0.000 0.304 255 G C 0.003 174.913 174.900 0.017 0.000 1.175 255 G CA 0.202 45.318 45.100 0.026 0.000 0.907 255 G HN 0.507 nan 8.290 nan 0.000 0.509 256 T N -1.260 113.286 114.554 -0.013 0.000 2.906 256 T HA 0.378 4.728 4.350 -0.000 0.000 0.295 256 T C 1.037 175.704 174.700 -0.053 0.000 1.075 256 T CA -0.660 61.441 62.100 0.002 0.000 1.005 256 T CB 1.678 70.573 68.868 0.045 0.000 1.136 256 T HN 0.421 nan 8.240 nan 0.000 0.498 257 L N 2.322 123.534 121.223 -0.018 0.000 2.042 257 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 257 L C 2.347 179.202 176.870 -0.025 0.000 1.076 257 L CA 1.717 56.537 54.840 -0.034 0.000 0.749 257 L CB -0.978 41.085 42.059 0.007 0.000 0.893 257 L HN 0.712 nan 8.230 nan 0.000 0.432 258 V N -0.023 119.902 119.914 0.017 0.000 2.255 258 V HA -0.339 3.780 4.120 -0.000 0.000 0.247 258 V C 2.559 178.682 176.094 0.047 0.000 1.051 258 V CA 2.267 64.596 62.300 0.049 0.000 1.018 258 V CB -0.771 31.098 31.823 0.077 0.000 0.641 258 V HN 0.524 nan 8.190 nan 0.000 0.445 259 E N -0.482 119.741 120.200 0.039 0.000 2.085 259 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 259 E C 2.242 178.870 176.600 0.046 0.000 0.994 259 E CA 1.628 58.068 56.400 0.066 0.000 0.801 259 E CB -0.239 29.505 29.700 0.073 0.000 0.743 259 E HN 0.556 nan 8.360 nan 0.000 0.453 260 M N 0.351 119.882 119.600 -0.114 0.000 2.117 260 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 260 M C 2.004 178.308 176.300 0.007 0.000 1.065 260 M CA 1.496 56.679 55.300 -0.195 0.000 1.114 260 M CB -0.233 32.019 32.600 -0.580 0.000 1.361 260 M HN 0.047 nan 8.290 nan 0.000 0.408 261 E N 0.191 120.377 120.200 -0.024 0.000 2.265 261 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 261 E C 1.167 177.719 176.600 -0.080 0.000 0.996 261 E CA 0.659 57.046 56.400 -0.021 0.000 0.832 261 E CB -0.181 29.531 29.700 0.021 0.000 0.756 261 E HN 0.479 nan 8.360 nan 0.000 0.491 262 N N -0.109 118.563 118.700 -0.047 0.000 2.336 262 N HA 0.002 4.742 4.740 -0.000 0.000 0.189 262 N C 1.105 176.481 175.510 -0.225 0.000 1.113 262 N CA 0.459 53.427 53.050 -0.137 0.000 0.858 262 N CB 0.343 38.750 38.487 -0.134 0.000 0.970 262 N HN 0.031 nan 8.380 nan 0.000 0.471 263 T N 1.044 115.537 114.554 -0.102 0.000 2.867 263 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 263 T C -0.964 173.573 174.700 -0.271 0.000 1.057 263 T CA 0.723 62.796 62.100 -0.044 0.000 1.136 263 T CB -0.784 68.229 68.868 0.242 0.000 0.874 263 T HN 0.226 nan 8.240 nan 0.000 0.466 264 P HA 0.039 nan 4.420 nan 0.000 0.236 264 P C 0.320 177.247 177.300 -0.621 0.000 1.172 264 P CA 0.716 63.347 63.100 -0.782 0.000 0.759 264 P CB -0.268 30.752 31.700 -1.135 0.000 0.843 265 F N -1.783 118.032 119.950 -0.224 0.000 2.727 265 F HA 0.074 4.601 4.527 -0.000 0.000 0.302 265 F C 1.479 177.264 175.800 -0.024 0.000 1.097 265 F CA -0.567 57.349 58.000 -0.139 0.000 1.330 265 F CB -1.029 37.789 39.000 -0.303 0.000 1.084 265 F HN -0.229 nan 8.300 nan 0.000 0.578 266 V N -1.501 118.463 119.914 0.084 0.000 3.385 266 V HA 0.290 4.410 4.120 -0.000 0.000 0.301 266 V C 1.288 177.449 176.094 0.111 0.000 1.082 266 V CA -0.783 61.591 62.300 0.123 0.000 1.085 266 V CB 0.973 32.845 31.823 0.082 0.000 1.152 266 V HN -0.025 nan 8.190 nan 0.000 0.465 267 K N 0.321 120.808 120.400 0.144 0.000 2.323 267 K HA 0.417 4.737 4.320 -0.000 0.000 0.197 267 K C -0.194 176.448 176.600 0.071 0.000 1.043 267 K CA 0.560 56.921 56.287 0.123 0.000 0.997 267 K CB 0.152 32.773 32.500 0.201 0.000 0.807 267 K HN 0.662 nan 8.250 nan 0.000 0.497 268 L N 0.937 122.218 121.223 0.096 0.000 2.588 268 L HA 0.356 4.695 4.340 -0.000 0.000 0.263 268 L C -1.964 174.938 176.870 0.053 0.000 0.935 268 L CA -0.447 54.426 54.840 0.054 0.000 0.891 268 L CB 1.869 43.952 42.059 0.040 0.000 1.318 268 L HN -0.154 nan 8.230 nan 0.000 0.409 269 N N 4.961 123.687 118.700 0.042 0.000 2.426 269 N HA 0.541 5.281 4.740 -0.000 0.000 0.275 269 N C -1.225 174.321 175.510 0.061 0.000 1.019 269 N CA -0.138 52.914 53.050 0.003 0.000 0.941 269 N CB 1.949 40.409 38.487 -0.046 0.000 1.123 269 N HN 0.594 nan 8.380 nan 0.000 0.486 270 L N 2.562 123.792 121.223 0.012 0.000 2.283 270 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 270 L C -0.351 176.663 176.870 0.239 0.000 1.033 270 L CA -0.843 54.026 54.840 0.049 0.000 0.848 270 L CB 1.252 43.176 42.059 -0.226 0.000 1.226 270 L HN 0.060 nan 8.230 nan 0.000 0.429 271 V N 3.279 123.383 119.914 0.316 0.000 2.385 271 V HA 0.096 4.216 4.120 -0.000 0.000 0.269 271 V C 0.834 177.023 176.094 0.158 0.000 1.043 271 V CA -0.163 62.257 62.300 0.201 0.000 0.906 271 V CB 1.033 32.959 31.823 0.170 0.000 0.995 271 V HN 0.744 nan 8.190 nan 0.000 0.467 272 H N 3.290 122.276 119.070 -0.141 0.000 2.297 272 H HA 0.058 4.614 4.556 -0.000 0.000 0.317 272 H C 1.199 176.377 175.328 -0.251 0.000 1.062 272 H CA 0.888 56.669 56.048 -0.445 0.000 1.431 272 H CB 0.714 30.162 29.762 -0.523 0.000 1.452 272 H HN 0.618 nan 8.280 nan 0.000 0.565 273 C N 2.732 121.961 119.300 -0.117 0.000 2.459 273 C HA 0.020 4.480 4.460 -0.000 0.000 0.358 273 C C 1.716 176.625 174.990 -0.136 0.000 1.162 273 C CA -0.459 58.477 59.018 -0.137 0.000 1.559 273 C CB -2.317 25.440 27.740 0.029 0.000 2.132 273 C HN 0.615 nan 8.230 nan 0.000 0.536 274 Y N 4.621 124.759 120.300 -0.270 0.000 2.181 274 Y HA -0.116 4.433 4.550 -0.001 0.000 0.288 274 Y C 2.424 178.134 175.900 -0.317 0.000 1.146 274 Y CA 2.296 60.242 58.100 -0.257 0.000 1.164 274 Y CB -0.297 38.040 38.460 -0.205 0.000 0.982 274 Y HN 0.723 nan 8.280 nan 0.000 0.515 275 R N 0.855 121.216 120.500 -0.232 0.000 2.080 275 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 275 R C 2.437 178.532 176.300 -0.342 0.000 1.137 275 R CA 2.397 58.311 56.100 -0.310 0.000 0.943 275 R CB -1.024 29.253 30.300 -0.038 0.000 0.846 275 R HN 0.470 nan 8.270 nan 0.000 0.431 276 S N -1.531 113.992 115.700 -0.296 0.000 2.470 276 S HA 0.035 4.504 4.470 -0.000 0.000 0.225 276 S C 1.606 176.099 174.600 -0.178 0.000 1.006 276 S CA 0.927 58.880 58.200 -0.412 0.000 0.934 276 S CB 0.151 62.907 63.200 -0.741 0.000 0.778 276 S HN 0.396 nan 8.310 nan 0.000 0.517 277 M N 1.429 120.857 119.600 -0.287 0.000 2.410 277 M HA 0.259 4.739 4.480 -0.000 0.000 0.376 277 M C 0.970 176.968 176.300 -0.503 0.000 1.051 277 M CA 0.015 55.170 55.300 -0.243 0.000 0.949 277 M CB 0.465 32.973 32.600 -0.153 0.000 1.577 277 M HN 0.515 nan 8.290 nan 0.000 0.560 278 N N 0.159 118.343 118.700 -0.860 0.000 2.223 278 N HA -0.208 4.531 4.740 -0.000 0.000 0.185 278 N C 1.145 176.144 175.510 -0.852 0.000 1.016 278 N CA 1.740 54.151 53.050 -1.066 0.000 0.863 278 N CB -0.455 37.148 38.487 -1.472 0.000 0.983 278 N HN 0.295 nan 8.380 nan 0.000 0.429 279 Y N 0.169 120.170 120.300 -0.498 0.000 2.081 279 Y HA -0.134 4.416 4.550 -0.000 0.000 0.280 279 Y C 2.245 177.993 175.900 -0.254 0.000 1.163 279 Y CA 0.876 58.765 58.100 -0.352 0.000 1.135 279 Y CB -0.679 37.584 38.460 -0.328 0.000 0.970 279 Y HN 0.140 nan 8.280 nan 0.000 0.498 280 I N -0.107 120.419 120.570 -0.074 0.000 2.546 280 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 280 I C 2.301 178.276 176.117 -0.236 0.000 1.163 280 I CA 0.991 62.246 61.300 -0.075 0.000 1.457 280 I CB -0.579 37.396 38.000 -0.042 0.000 1.092 280 I HN 0.160 nan 8.210 nan 0.000 0.434 281 A N 0.281 122.802 122.820 -0.498 0.000 1.898 281 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 281 A C 2.422 179.591 177.584 -0.693 0.000 1.181 281 A CA 1.427 53.041 52.037 -0.705 0.000 0.620 281 A CB -0.520 17.809 19.000 -1.120 0.000 0.819 281 A HN 0.371 nan 8.150 nan 0.000 0.442 282 R N -1.612 118.503 120.500 -0.642 0.000 2.081 282 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 282 R C 2.259 178.541 176.300 -0.031 0.000 1.131 282 R CA 1.653 57.627 56.100 -0.209 0.000 0.960 282 R CB -0.539 29.691 30.300 -0.116 0.000 0.856 282 R HN 0.807 nan 8.270 nan 0.000 0.436 283 H N 0.574 119.586 119.070 -0.096 0.000 2.319 283 H HA -0.057 4.498 4.556 -0.000 0.000 0.299 283 H C 1.970 177.303 175.328 0.009 0.000 1.092 283 H CA 1.986 58.020 56.048 -0.023 0.000 1.302 283 H CB -0.024 29.738 29.762 -0.001 0.000 1.373 283 H HN 0.054 nan 8.280 nan 0.000 0.497 284 M N -0.173 119.374 119.600 -0.087 0.000 2.229 284 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 284 M C 2.310 178.606 176.300 -0.007 0.000 1.063 284 M CA 1.407 56.701 55.300 -0.010 0.000 1.114 284 M CB -0.073 32.514 32.600 -0.022 0.000 1.387 284 M HN 0.389 nan 8.290 nan 0.000 0.420 285 E N 0.721 120.933 120.200 0.020 0.000 2.051 285 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 285 E C 1.815 178.414 176.600 -0.001 0.000 0.991 285 E CA 1.601 58.052 56.400 0.084 0.000 0.799 285 E CB 0.175 30.023 29.700 0.246 0.000 0.748 285 E HN 0.443 nan 8.360 nan 0.000 0.449 286 E N 0.286 120.455 120.200 -0.052 0.000 2.072 286 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 286 E C 2.081 178.574 176.600 -0.178 0.000 0.985 286 E CA 1.430 57.779 56.400 -0.085 0.000 0.801 286 E CB -0.200 29.461 29.700 -0.065 0.000 0.750 286 E HN 0.329 nan 8.360 nan 0.000 0.452 287 K N -0.818 119.365 120.400 -0.362 0.000 2.137 287 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 287 K C 1.465 177.742 176.600 -0.537 0.000 1.052 287 K CA 1.267 57.239 56.287 -0.526 0.000 0.961 287 K CB 0.037 32.018 32.500 -0.865 0.000 0.741 287 K HN 0.365 nan 8.250 nan 0.000 0.452 288 H N -0.784 118.194 119.070 -0.154 0.000 2.755 288 H HA 0.202 4.757 4.556 -0.000 0.000 0.273 288 H C -0.470 174.826 175.328 -0.054 0.000 1.055 288 H CA -0.164 55.827 56.048 -0.095 0.000 1.191 288 H CB 1.061 30.756 29.762 -0.112 0.000 1.536 288 H HN 0.099 nan 8.280 nan 0.000 0.529 289 Q N -0.151 119.666 119.800 0.028 0.000 2.494 289 Q HA -0.158 4.182 4.340 -0.000 0.000 0.266 289 Q C -0.833 175.192 176.000 0.041 0.000 1.053 289 Q CA 0.589 56.407 55.803 0.025 0.000 1.029 289 Q CB -2.168 26.580 28.738 0.017 0.000 1.423 289 Q HN 0.571 nan 8.270 nan 0.000 0.516 290 I N 2.093 122.698 120.570 0.059 0.000 2.301 290 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 290 I C -1.684 174.482 176.117 0.082 0.000 1.046 290 I CA -2.193 59.138 61.300 0.051 0.000 1.282 290 I CB 0.737 38.755 38.000 0.029 0.000 1.409 290 I HN -0.090 nan 8.210 nan 0.000 0.484 291 P HA 0.007 nan 4.420 nan 0.000 0.269 291 P C -1.174 176.204 177.300 0.130 0.000 1.217 291 P CA 0.029 63.147 63.100 0.030 0.000 0.783 291 P CB 0.486 32.145 31.700 -0.068 0.000 0.898 292 W N 2.212 123.473 121.300 -0.065 0.000 3.033 292 W HA 0.681 5.341 4.660 -0.000 0.000 0.336 292 W C -1.605 174.892 176.519 -0.037 0.000 1.173 292 W CA -1.368 55.941 57.345 -0.060 0.000 1.185 292 W CB 0.858 30.277 29.460 -0.068 0.000 1.425 292 W HN 0.339 nan 8.180 nan 0.000 0.536 293 M N 0.545 120.236 119.600 0.151 0.000 2.421 293 M HA 0.521 5.001 4.480 -0.000 0.000 0.287 293 M C -1.255 175.187 176.300 0.237 0.000 1.183 293 M CA -0.708 54.595 55.300 0.005 0.000 0.916 293 M CB 3.175 35.746 32.600 -0.048 0.000 1.701 293 M HN 0.409 nan 8.290 nan 0.000 0.470 294 E N 1.920 122.234 120.200 0.190 0.000 2.343 294 E HA 0.499 4.849 4.350 -0.000 0.000 0.269 294 E C -1.533 175.216 176.600 0.249 0.000 1.047 294 E CA -0.171 56.372 56.400 0.238 0.000 0.874 294 E CB 0.966 30.750 29.700 0.140 0.000 1.033 294 E HN 0.617 nan 8.360 nan 0.000 0.409 295 Y N 0.068 120.416 120.300 0.081 0.000 2.715 295 Y HA 0.628 5.178 4.550 -0.000 0.000 0.331 295 Y C -1.281 174.708 175.900 0.149 0.000 1.197 295 Y CA -1.539 56.596 58.100 0.059 0.000 1.079 295 Y CB 1.372 39.816 38.460 -0.027 0.000 1.298 295 Y HN 0.346 nan 8.280 nan 0.000 0.477 296 N N 0.633 119.350 118.700 0.029 0.000 2.542 296 N HA 0.232 4.972 4.740 -0.000 0.000 0.288 296 N C -2.133 173.497 175.510 0.201 0.000 1.115 296 N CA -0.588 52.388 53.050 -0.122 0.000 0.924 296 N CB 0.862 39.056 38.487 -0.489 0.000 1.526 296 N HN 0.650 nan 8.380 nan 0.000 0.515 297 F N 2.636 122.518 119.950 -0.114 0.000 2.837 297 F HA 0.455 4.982 4.527 -0.000 0.000 0.298 297 F C -0.444 175.055 175.800 -0.501 0.000 1.161 297 F CA -0.835 56.956 58.000 -0.348 0.000 1.353 297 F CB -0.429 38.299 39.000 -0.454 0.000 0.951 297 F HN 0.323 nan 8.300 nan 0.000 0.508 298 F N 0.735 120.607 119.950 -0.129 0.000 2.334 298 F HA 0.571 5.098 4.527 -0.000 0.000 0.367 298 F C 0.859 176.454 175.800 -0.341 0.000 1.115 298 F CA -0.707 57.151 58.000 -0.238 0.000 1.116 298 F CB 0.604 39.456 39.000 -0.247 0.000 1.230 298 F HN 0.207 nan 8.300 nan 0.000 0.484 299 G N 4.821 113.461 108.800 -0.266 0.000 2.712 299 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.686 299 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.686 299 G C -2.224 172.338 174.900 -0.563 0.000 1.321 299 G CA -0.924 43.808 45.100 -0.614 0.000 0.813 299 G HN 0.376 nan 8.290 nan 0.000 0.599 300 P HA -0.089 nan 4.420 nan 0.000 0.217 300 P C 1.828 179.007 177.300 -0.200 0.000 1.150 300 P CA 2.251 65.160 63.100 -0.319 0.000 0.832 300 P CB -0.087 31.448 31.700 -0.275 0.000 0.787 301 T N 0.751 115.181 114.554 -0.206 0.000 2.674 301 T HA -0.102 4.247 4.350 -0.000 0.000 0.265 301 T C 1.819 176.453 174.700 -0.109 0.000 1.039 301 T CA 1.344 63.371 62.100 -0.121 0.000 1.150 301 T CB -0.372 68.437 68.868 -0.097 0.000 0.864 301 T HN 0.136 nan 8.240 nan 0.000 0.427 302 K N 0.874 121.192 120.400 -0.136 0.000 2.097 302 K HA 0.133 4.452 4.320 -0.000 0.000 0.205 302 K C 2.268 178.822 176.600 -0.078 0.000 1.050 302 K CA 0.784 57.012 56.287 -0.098 0.000 0.938 302 K CB -0.598 31.833 32.500 -0.115 0.000 0.718 302 K HN 0.393 nan 8.250 nan 0.000 0.442 303 I N 1.172 121.619 120.570 -0.206 0.000 2.179 303 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 303 I C 2.475 178.475 176.117 -0.196 0.000 1.088 303 I CA 1.295 62.378 61.300 -0.361 0.000 1.357 303 I CB -0.389 37.094 38.000 -0.861 0.000 1.051 303 I HN 0.051 nan 8.210 nan 0.000 0.409 304 A N 0.116 122.866 122.820 -0.116 0.000 1.902 304 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 304 A C 2.310 179.894 177.584 -0.002 0.000 1.181 304 A CA 1.930 53.953 52.037 -0.024 0.000 0.623 304 A CB -0.679 18.325 19.000 0.006 0.000 0.818 304 A HN 0.517 nan 8.150 nan 0.000 0.443 305 E N -0.060 120.136 120.200 -0.006 0.000 2.058 305 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 305 E C 2.116 178.746 176.600 0.049 0.000 0.997 305 E CA 1.516 57.923 56.400 0.012 0.000 0.801 305 E CB -0.112 29.586 29.700 -0.003 0.000 0.746 305 E HN 0.550 nan 8.360 nan 0.000 0.450 306 S N 0.590 116.350 115.700 0.099 0.000 2.355 306 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 306 S C 1.990 176.680 174.600 0.150 0.000 1.031 306 S CA 0.950 59.262 58.200 0.186 0.000 0.993 306 S CB -0.231 63.228 63.200 0.433 0.000 0.859 306 S HN 0.260 nan 8.310 nan 0.000 0.453 307 L N 0.929 122.234 121.223 0.136 0.000 2.046 307 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 307 L C 2.709 179.616 176.870 0.061 0.000 1.077 307 L CA 1.348 56.243 54.840 0.092 0.000 0.747 307 L CB -0.445 41.636 42.059 0.038 0.000 0.896 307 L HN 0.220 nan 8.230 nan 0.000 0.432 308 R N -0.023 120.505 120.500 0.048 0.000 2.096 308 R HA -0.197 4.142 4.340 -0.000 0.000 0.235 308 R C 2.311 178.635 176.300 0.040 0.000 1.127 308 R CA 1.406 57.529 56.100 0.038 0.000 0.968 308 R CB -0.196 30.119 30.300 0.026 0.000 0.861 308 R HN 0.121 nan 8.270 nan 0.000 0.440 309 K N 1.068 121.491 120.400 0.038 0.000 2.103 309 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 309 K C 1.753 178.371 176.600 0.030 0.000 1.052 309 K CA 1.051 57.352 56.287 0.024 0.000 0.945 309 K CB -0.032 32.479 32.500 0.018 0.000 0.722 309 K HN 0.056 nan 8.250 nan 0.000 0.443 310 I N 0.650 121.248 120.570 0.046 0.000 2.179 310 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 310 I C 2.249 178.484 176.117 0.196 0.000 1.088 310 I CA 1.327 62.674 61.300 0.078 0.000 1.357 310 I CB -0.409 37.606 38.000 0.026 0.000 1.051 310 I HN 0.237 nan 8.210 nan 0.000 0.409 311 A N -0.069 122.845 122.820 0.156 0.000 2.019 311 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 311 A C 1.905 179.602 177.584 0.188 0.000 1.164 311 A CA 1.989 54.143 52.037 0.195 0.000 0.644 311 A CB -0.581 18.467 19.000 0.081 0.000 0.805 311 A HN 0.416 nan 8.150 nan 0.000 0.449 312 D N -0.917 119.542 120.400 0.098 0.000 2.348 312 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 312 D C 1.666 177.968 176.300 0.003 0.000 0.970 312 D CA 0.612 54.640 54.000 0.046 0.000 0.889 312 D CB 0.047 40.855 40.800 0.014 0.000 0.912 312 D HN 0.288 nan 8.370 nan 0.000 0.524 313 Q N -1.025 118.748 119.800 -0.046 0.000 2.451 313 Q HA 0.075 4.415 4.340 -0.000 0.000 0.206 313 Q C 0.530 176.274 176.000 -0.426 0.000 0.947 313 Q CA 0.349 55.986 55.803 -0.277 0.000 0.937 313 Q CB 0.141 28.610 28.738 -0.449 0.000 1.025 313 Q HN 0.377 nan 8.270 nan 0.000 0.511 314 F N 0.488 120.471 119.950 0.055 0.000 2.243 314 F HA 0.167 4.693 4.527 -0.000 0.000 0.205 314 F C 0.454 176.314 175.800 0.101 0.000 1.141 314 F CA -0.156 57.913 58.000 0.114 0.000 1.193 314 F CB -0.008 39.102 39.000 0.184 0.000 1.576 314 F HN -0.020 nan 8.300 nan 0.000 0.484 315 D N -2.086 118.516 120.400 0.336 0.000 2.759 315 D HA 0.192 4.831 4.640 -0.000 0.000 0.321 315 D C -0.360 176.015 176.300 0.124 0.000 1.267 315 D CA -0.471 53.645 54.000 0.193 0.000 0.933 315 D CB 0.097 41.030 40.800 0.222 0.000 1.431 315 D HN -0.037 nan 8.370 nan 0.000 0.504 316 D N -0.749 119.702 120.400 0.084 0.000 2.218 316 D HA -0.072 4.567 4.640 -0.000 0.000 0.204 316 D C 1.576 177.893 176.300 0.029 0.000 0.976 316 D CA 1.489 55.519 54.000 0.050 0.000 0.853 316 D CB -0.300 40.524 40.800 0.039 0.000 0.939 316 D HN 0.456 nan 8.370 nan 0.000 0.481 317 T N 0.927 115.497 114.554 0.027 0.000 2.777 317 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 317 T C 1.845 176.493 174.700 -0.087 0.000 1.040 317 T CA 0.458 62.544 62.100 -0.022 0.000 1.141 317 T CB 0.091 68.946 68.868 -0.021 0.000 0.868 317 T HN 0.088 nan 8.240 nan 0.000 0.444 318 I N 1.299 121.803 120.570 -0.110 0.000 2.439 318 I HA 0.008 4.178 4.170 -0.000 0.000 0.251 318 I C 2.366 178.454 176.117 -0.047 0.000 1.139 318 I CA 1.013 62.215 61.300 -0.163 0.000 1.438 318 I CB -1.075 36.790 38.000 -0.225 0.000 1.085 318 I HN 0.216 nan 8.210 nan 0.000 0.427 319 R N 0.957 121.462 120.500 0.008 0.000 2.081 319 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 319 R C 2.357 178.659 176.300 0.004 0.000 1.131 319 R CA 1.561 57.674 56.100 0.020 0.000 0.960 319 R CB -0.372 29.948 30.300 0.032 0.000 0.856 319 R HN 0.342 nan 8.270 nan 0.000 0.436 320 A N 1.420 124.236 122.820 -0.006 0.000 1.969 320 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 320 A C 1.643 179.218 177.584 -0.015 0.000 1.169 320 A CA 1.290 53.322 52.037 -0.008 0.000 0.635 320 A CB -0.325 18.669 19.000 -0.010 0.000 0.810 320 A HN 0.236 nan 8.150 nan 0.000 0.445 321 N N 0.752 119.431 118.700 -0.035 0.000 2.188 321 N HA -0.081 4.658 4.740 -0.000 0.000 0.184 321 N C 1.875 177.379 175.510 -0.010 0.000 1.018 321 N CA 1.473 54.500 53.050 -0.039 0.000 0.858 321 N CB -0.627 37.809 38.487 -0.086 0.000 0.989 321 N HN 0.454 nan 8.380 nan 0.000 0.426 322 A N 1.793 124.610 122.820 -0.006 0.000 1.883 322 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 322 A C 2.053 179.656 177.584 0.033 0.000 1.186 322 A CA 1.389 53.438 52.037 0.020 0.000 0.624 322 A CB -0.360 18.654 19.000 0.024 0.000 0.822 322 A HN 0.136 nan 8.150 nan 0.000 0.444 323 E N -0.084 120.129 120.200 0.022 0.000 2.110 323 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 323 E C 2.321 178.935 176.600 0.024 0.000 0.988 323 E CA 1.250 57.663 56.400 0.022 0.000 0.804 323 E CB -0.701 29.006 29.700 0.012 0.000 0.745 323 E HN 0.593 nan 8.360 nan 0.000 0.458 324 A N 0.960 123.792 122.820 0.019 0.000 1.933 324 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 324 A C 2.609 180.221 177.584 0.046 0.000 1.175 324 A CA 1.351 53.398 52.037 0.017 0.000 0.628 324 A CB -0.570 18.433 19.000 0.005 0.000 0.814 324 A HN 0.139 nan 8.150 nan 0.000 0.444 325 V N 0.112 120.074 119.914 0.080 0.000 2.358 325 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 325 V C 2.401 178.631 176.094 0.226 0.000 1.047 325 V CA 1.889 64.294 62.300 0.176 0.000 1.035 325 V CB -0.646 31.280 31.823 0.172 0.000 0.658 325 V HN 0.566 nan 8.190 nan 0.000 0.452 326 I N 0.592 121.252 120.570 0.151 0.000 2.179 326 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 326 I C 2.674 178.813 176.117 0.035 0.000 1.088 326 I CA 1.569 62.942 61.300 0.122 0.000 1.357 326 I CB -0.596 37.461 38.000 0.094 0.000 1.051 326 I HN 0.283 nan 8.210 nan 0.000 0.409 327 A N 0.595 123.428 122.820 0.022 0.000 1.940 327 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 327 A C 2.446 180.002 177.584 -0.047 0.000 1.176 327 A CA 1.772 53.800 52.037 -0.015 0.000 0.631 327 A CB -0.677 18.315 19.000 -0.013 0.000 0.814 327 A HN 0.365 nan 8.150 nan 0.000 0.446 328 R N -2.010 118.465 120.500 -0.042 0.000 2.120 328 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 328 R C 1.027 177.147 176.300 -0.299 0.000 1.123 328 R CA 1.667 57.672 56.100 -0.157 0.000 0.975 328 R CB -0.241 29.960 30.300 -0.165 0.000 0.866 328 R HN 0.616 nan 8.270 nan 0.000 0.446 329 Y N -0.165 119.981 120.300 -0.256 0.000 2.457 329 Y HA 0.122 4.672 4.550 -0.000 0.000 0.263 329 Y C 1.921 177.594 175.900 -0.378 0.000 1.164 329 Y CA -0.115 57.737 58.100 -0.413 0.000 1.274 329 Y CB 0.421 38.320 38.460 -0.935 0.000 1.097 329 Y HN 0.092 nan 8.280 nan 0.000 0.523 330 E N 0.564 120.682 120.200 -0.135 0.000 2.150 330 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 330 E C 2.256 178.817 176.600 -0.064 0.000 0.985 330 E CA 1.114 57.455 56.400 -0.099 0.000 0.814 330 E CB -0.130 29.533 29.700 -0.063 0.000 0.752 330 E HN 0.572 nan 8.360 nan 0.000 0.466 331 G N 1.035 109.796 108.800 -0.066 0.000 2.402 331 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.216 331 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.216 331 G C 1.530 176.418 174.900 -0.019 0.000 1.162 331 G CA 0.847 45.922 45.100 -0.041 0.000 0.777 331 G HN 0.358 nan 8.290 nan 0.000 0.539 332 Q N -0.729 119.056 119.800 -0.025 0.000 2.084 332 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 332 Q C 2.552 178.597 176.000 0.076 0.000 0.978 332 Q CA 1.290 57.112 55.803 0.031 0.000 0.844 332 Q CB -0.160 28.613 28.738 0.059 0.000 0.898 332 Q HN 0.309 nan 8.270 nan 0.000 0.426 333 M N -0.010 119.617 119.600 0.045 0.000 2.117 333 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 333 M C 2.303 178.673 176.300 0.116 0.000 1.065 333 M CA 1.584 56.952 55.300 0.113 0.000 1.114 333 M CB -1.340 31.272 32.600 0.019 0.000 1.361 333 M HN 0.384 nan 8.290 nan 0.000 0.408 334 A N 0.018 122.871 122.820 0.054 0.000 1.972 334 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 334 A C 2.404 180.019 177.584 0.053 0.000 1.169 334 A CA 1.898 53.965 52.037 0.049 0.000 0.635 334 A CB -0.758 18.252 19.000 0.017 0.000 0.810 334 A HN 0.481 nan 8.150 nan 0.000 0.446 335 A N -0.090 122.760 122.820 0.049 0.000 1.929 335 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 335 A C 2.049 179.667 177.584 0.058 0.000 1.176 335 A CA 1.312 53.370 52.037 0.034 0.000 0.628 335 A CB -0.518 18.496 19.000 0.025 0.000 0.816 335 A HN 0.479 nan 8.150 nan 0.000 0.444 336 I N 0.033 120.681 120.570 0.130 0.000 2.252 336 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 336 I C 2.077 178.316 176.117 0.204 0.000 1.102 336 I CA 0.768 62.190 61.300 0.202 0.000 1.385 336 I CB -0.243 37.883 38.000 0.210 0.000 1.064 336 I HN 0.220 nan 8.210 nan 0.000 0.414 337 I N 1.118 121.807 120.570 0.198 0.000 2.252 337 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 337 I C 2.837 179.003 176.117 0.082 0.000 1.102 337 I CA 1.638 63.040 61.300 0.169 0.000 1.385 337 I CB -1.571 36.522 38.000 0.156 0.000 1.064 337 I HN 0.176 nan 8.210 nan 0.000 0.414 338 A N 0.539 123.383 122.820 0.039 0.000 1.933 338 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 338 A C 2.463 180.005 177.584 -0.069 0.000 1.175 338 A CA 1.896 53.928 52.037 -0.009 0.000 0.628 338 A CB -0.469 18.522 19.000 -0.015 0.000 0.814 338 A HN 0.415 nan 8.150 nan 0.000 0.444 339 K N -2.356 117.958 120.400 -0.144 0.000 2.137 339 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 339 K C 1.477 177.823 176.600 -0.423 0.000 1.052 339 K CA 1.200 57.268 56.287 -0.365 0.000 0.961 339 K CB -0.137 32.000 32.500 -0.606 0.000 0.741 339 K HN 0.505 nan 8.250 nan 0.000 0.452 340 Y N -0.170 120.107 120.300 -0.039 0.000 2.522 340 Y HA 0.210 4.760 4.550 -0.000 0.000 0.277 340 Y C 2.215 178.090 175.900 -0.042 0.000 1.104 340 Y CA 0.147 58.210 58.100 -0.063 0.000 1.260 340 Y CB -0.022 38.362 38.460 -0.128 0.000 1.151 340 Y HN -0.057 nan 8.280 nan 0.000 0.539 341 R N 0.701 121.271 120.500 0.117 0.000 2.091 341 R HA -0.141 4.198 4.340 -0.000 0.000 0.238 341 R C -0.996 175.335 176.300 0.052 0.000 1.136 341 R CA 1.735 57.887 56.100 0.087 0.000 0.959 341 R CB -1.161 29.194 30.300 0.092 0.000 0.856 341 R HN 0.204 nan 8.270 nan 0.000 0.437 342 P HA -0.107 nan 4.420 nan 0.000 0.220 342 P C 0.337 177.646 177.300 0.016 0.000 1.148 342 P CA 1.369 64.477 63.100 0.013 0.000 0.803 342 P CB -0.019 31.678 31.700 -0.006 0.000 0.782 343 R N -1.334 119.182 120.500 0.027 0.000 2.299 343 R HA 0.197 4.537 4.340 -0.000 0.000 0.197 343 R C 1.508 177.827 176.300 0.031 0.000 0.971 343 R CA 0.629 56.750 56.100 0.034 0.000 1.030 343 R CB -0.153 30.183 30.300 0.060 0.000 0.932 343 R HN 0.275 nan 8.270 nan 0.000 0.477 344 L N -0.059 121.183 121.223 0.031 0.000 2.948 344 L HA 0.135 4.474 4.340 -0.000 0.000 0.259 344 L C 0.012 176.895 176.870 0.022 0.000 1.136 344 L CA -0.343 54.508 54.840 0.018 0.000 0.959 344 L CB 0.344 42.411 42.059 0.013 0.000 1.370 344 L HN 0.040 nan 8.230 nan 0.000 0.552 345 E N 0.790 121.007 120.200 0.029 0.000 2.398 345 E HA 0.381 4.730 4.350 -0.000 0.000 0.263 345 E C 1.128 177.736 176.600 0.013 0.000 1.046 345 E CA 0.545 56.962 56.400 0.029 0.000 0.908 345 E CB 0.559 30.277 29.700 0.031 0.000 0.963 345 E HN 0.247 nan 8.360 nan 0.000 0.431 346 G N 1.672 110.478 108.800 0.010 0.000 2.241 346 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.244 346 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.244 346 G C 0.342 175.232 174.900 -0.016 0.000 0.998 346 G CA 0.186 45.285 45.100 -0.003 0.000 0.621 346 G HN 0.571 nan 8.290 nan 0.000 0.519 347 R N 1.041 121.530 120.500 -0.019 0.000 2.539 347 R HA 0.616 4.956 4.340 -0.000 0.000 0.275 347 R C 0.273 176.537 176.300 -0.060 0.000 1.077 347 R CA 0.002 56.077 56.100 -0.042 0.000 1.097 347 R CB 0.638 30.910 30.300 -0.046 0.000 1.018 347 R HN 0.171 nan 8.270 nan 0.000 0.483 348 K N 1.037 121.386 120.400 -0.086 0.000 2.159 348 K HA 0.579 4.899 4.320 -0.000 0.000 0.266 348 K C -0.695 175.808 176.600 -0.161 0.000 0.975 348 K CA -0.811 55.410 56.287 -0.109 0.000 0.865 348 K CB 1.919 34.363 32.500 -0.094 0.000 1.087 348 K HN 0.360 nan 8.250 nan 0.000 0.446 349 V N 2.480 122.268 119.914 -0.209 0.000 2.680 349 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 349 V C -0.499 175.443 176.094 -0.252 0.000 1.052 349 V CA -1.021 61.102 62.300 -0.295 0.000 0.908 349 V CB 1.792 33.297 31.823 -0.529 0.000 1.001 349 V HN 0.766 nan 8.190 nan 0.000 0.431 350 L N 5.157 126.241 121.223 -0.231 0.000 2.322 350 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 350 L C -1.284 175.489 176.870 -0.162 0.000 1.014 350 L CA -0.374 54.375 54.840 -0.153 0.000 0.815 350 L CB 1.285 43.274 42.059 -0.116 0.000 1.247 350 L HN 0.560 nan 8.230 nan 0.000 0.421 351 L N 5.276 126.432 121.223 -0.111 0.000 2.346 351 L HA 0.477 4.817 4.340 -0.000 0.000 0.276 351 L C -1.530 175.341 176.870 0.002 0.000 1.006 351 L CA -0.767 54.001 54.840 -0.120 0.000 0.817 351 L CB 1.846 43.778 42.059 -0.210 0.000 1.272 351 L HN 0.553 nan 8.230 nan 0.000 0.421 352 Y N 3.951 124.181 120.300 -0.116 0.000 2.301 352 Y HA 0.588 5.137 4.550 -0.000 0.000 0.325 352 Y C -0.967 174.897 175.900 -0.060 0.000 1.103 352 Y CA -0.683 57.370 58.100 -0.078 0.000 1.182 352 Y CB 1.328 39.871 38.460 0.138 0.000 1.139 352 Y HN 0.581 nan 8.280 nan 0.000 0.443 353 M N 2.116 121.345 119.600 -0.619 0.000 3.321 353 M HA 0.645 5.125 4.480 -0.000 0.000 0.314 353 M C 1.086 177.020 176.300 -0.610 0.000 1.413 353 M CA 0.092 55.076 55.300 -0.526 0.000 0.768 353 M CB 0.204 32.449 32.600 -0.591 0.000 1.997 353 M HN 0.436 nan 8.290 nan 0.000 0.433 354 G N -0.871 107.627 108.800 -0.503 0.000 2.658 354 G HA2 0.376 4.336 3.960 -0.000 0.000 0.217 354 G HA3 0.376 4.336 3.960 -0.000 0.000 0.217 354 G C 0.839 175.043 174.900 -1.161 0.000 1.319 354 G CA 0.591 45.194 45.100 -0.827 0.000 0.885 354 G HN 0.805 nan 8.290 nan 0.000 0.553 355 G N -1.336 107.135 108.800 -0.548 0.000 3.581 355 G HA2 0.376 4.336 3.960 -0.000 0.000 0.248 355 G HA3 0.376 4.336 3.960 -0.000 0.000 0.248 355 G C 0.760 175.656 174.900 -0.006 0.000 1.037 355 G CA 0.750 45.706 45.100 -0.239 0.000 0.902 355 G HN 0.437 nan 8.290 nan 0.000 0.512 356 L N -1.067 120.172 121.223 0.027 0.000 2.463 356 L HA 0.487 4.827 4.340 -0.000 0.000 0.208 356 L C 2.202 179.031 176.870 -0.069 0.000 1.082 356 L CA 0.477 55.293 54.840 -0.039 0.000 0.997 356 L CB -0.276 41.693 42.059 -0.150 0.000 1.953 356 L HN -0.069 nan 8.230 nan 0.000 0.499 357 R N 0.560 120.996 120.500 -0.107 0.000 2.159 357 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 357 R C -0.893 175.255 176.300 -0.255 0.000 1.131 357 R CA 1.707 57.721 56.100 -0.143 0.000 0.982 357 R CB -1.416 28.822 30.300 -0.103 0.000 0.868 357 R HN 0.380 nan 8.270 nan 0.000 0.453 358 P HA -0.210 nan 4.420 nan 0.000 0.218 358 P C 0.761 177.804 177.300 -0.428 0.000 1.148 358 P CA 1.504 64.249 63.100 -0.593 0.000 0.822 358 P CB -0.010 30.981 31.700 -1.181 0.000 0.784 359 R N -2.693 117.639 120.500 -0.281 0.000 2.175 359 R HA 0.073 4.413 4.340 -0.000 0.000 0.202 359 R C 1.885 178.167 176.300 -0.030 0.000 1.018 359 R CA 0.566 56.607 56.100 -0.099 0.000 1.029 359 R CB -1.189 29.124 30.300 0.021 0.000 0.959 359 R HN 0.125 nan 8.270 nan 0.000 0.480 360 H N 1.269 120.230 119.070 -0.182 0.000 2.462 360 H HA 0.011 4.566 4.556 -0.000 0.000 0.292 360 H C 1.782 176.941 175.328 -0.281 0.000 1.049 360 H CA 1.643 57.593 56.048 -0.164 0.000 1.334 360 H CB 0.433 30.137 29.762 -0.097 0.000 1.404 360 H HN 0.192 nan 8.280 nan 0.000 0.544 361 V N -1.828 117.856 119.914 -0.383 0.000 3.623 361 V HA 0.071 4.190 4.120 -0.000 0.000 0.271 361 V C 1.942 177.971 176.094 -0.108 0.000 1.248 361 V CA 0.456 62.446 62.300 -0.517 0.000 1.156 361 V CB -0.671 30.851 31.823 -0.502 0.000 0.870 361 V HN 0.272 nan 8.190 nan 0.000 0.453 362 I N 2.115 122.659 120.570 -0.043 0.000 2.286 362 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 362 I C 2.746 178.888 176.117 0.042 0.000 1.115 362 I CA 1.723 63.052 61.300 0.049 0.000 1.392 362 I CB -0.835 37.152 38.000 -0.021 0.000 1.065 362 I HN 0.450 nan 8.210 nan 0.000 0.418 363 G N 0.726 109.501 108.800 -0.041 0.000 2.476 363 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 363 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 363 G C 1.859 176.734 174.900 -0.042 0.000 1.164 363 G CA 0.932 46.002 45.100 -0.051 0.000 0.768 363 G HN 0.499 nan 8.290 nan 0.000 0.560 364 A N -0.144 122.610 122.820 -0.110 0.000 1.933 364 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 364 A C 2.232 179.893 177.584 0.128 0.000 1.175 364 A CA 1.536 53.505 52.037 -0.113 0.000 0.628 364 A CB -0.594 18.091 19.000 -0.524 0.000 0.814 364 A HN 0.400 nan 8.150 nan 0.000 0.444 365 Y N 0.214 120.618 120.300 0.172 0.000 2.181 365 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 365 Y C 2.506 178.474 175.900 0.114 0.000 1.146 365 Y CA 1.740 59.961 58.100 0.200 0.000 1.164 365 Y CB -0.264 38.258 38.460 0.102 0.000 0.982 365 Y HN 0.407 nan 8.280 nan 0.000 0.515 366 E N -0.228 120.094 120.200 0.203 0.000 2.150 366 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 366 E C 1.383 178.044 176.600 0.102 0.000 0.985 366 E CA 1.122 57.591 56.400 0.115 0.000 0.814 366 E CB -0.123 29.612 29.700 0.059 0.000 0.752 366 E HN 0.515 nan 8.360 nan 0.000 0.466 367 D N 0.431 120.895 120.400 0.107 0.000 2.219 367 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 367 D C 1.418 177.838 176.300 0.200 0.000 0.970 367 D CA 0.809 54.876 54.000 0.111 0.000 0.851 367 D CB 0.102 40.918 40.800 0.027 0.000 0.943 367 D HN 0.199 nan 8.370 nan 0.000 0.488 368 L N -0.638 120.725 121.223 0.233 0.000 2.685 368 L HA 0.257 4.597 4.340 -0.000 0.000 0.233 368 L C 1.360 178.306 176.870 0.127 0.000 1.173 368 L CA 0.029 54.981 54.840 0.188 0.000 0.961 368 L CB 0.218 42.365 42.059 0.147 0.000 1.217 368 L HN 0.050 nan 8.230 nan 0.000 0.478 369 G N -0.156 108.712 108.800 0.114 0.000 2.184 369 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 369 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 369 G C 0.366 175.307 174.900 0.068 0.000 0.975 369 G CA 0.111 45.257 45.100 0.076 0.000 0.642 369 G HN 0.273 nan 8.290 nan 0.000 0.536 370 M N 0.520 120.181 119.600 0.102 0.000 2.227 370 M HA 0.506 4.986 4.480 -0.000 0.000 0.316 370 M C 0.076 176.400 176.300 0.040 0.000 1.144 370 M CA -0.166 55.178 55.300 0.074 0.000 1.121 370 M CB 1.081 33.772 32.600 0.152 0.000 1.440 370 M HN 0.131 nan 8.290 nan 0.000 0.473 371 E N 1.199 121.387 120.200 -0.019 0.000 2.222 371 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 371 E C -1.212 175.333 176.600 -0.093 0.000 0.884 371 E CA -0.855 55.522 56.400 -0.039 0.000 0.764 371 E CB 2.423 32.102 29.700 -0.036 0.000 1.169 371 E HN 0.431 nan 8.360 nan 0.000 0.413 372 I N 2.837 123.349 120.570 -0.097 0.000 2.301 372 I HA 0.216 4.385 4.170 -0.000 0.000 0.292 372 I C 1.373 177.433 176.117 -0.095 0.000 1.046 372 I CA -0.243 60.975 61.300 -0.136 0.000 1.282 372 I CB 0.668 38.584 38.000 -0.140 0.000 1.409 372 I HN 0.725 nan 8.210 nan 0.000 0.484 373 I N 3.271 123.780 120.570 -0.101 0.000 3.419 373 I HA 0.565 4.735 4.170 -0.000 0.000 0.286 373 I C 0.684 176.764 176.117 -0.061 0.000 1.268 373 I CA 0.156 61.410 61.300 -0.077 0.000 1.414 373 I CB 0.069 38.020 38.000 -0.081 0.000 1.074 373 I HN 0.486 nan 8.210 nan 0.000 0.457 374 A N 1.120 123.915 122.820 -0.041 0.000 2.577 374 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 374 A C -1.224 176.403 177.584 0.072 0.000 1.060 374 A CA -0.014 52.050 52.037 0.046 0.000 0.697 374 A CB 1.153 20.189 19.000 0.059 0.000 1.281 374 A HN 0.458 nan 8.150 nan 0.000 0.402 375 A N 0.733 123.592 122.820 0.066 0.000 2.459 375 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 375 A C -0.125 177.178 177.584 -0.468 0.000 1.039 375 A CA 0.077 52.017 52.037 -0.162 0.000 0.698 375 A CB 1.506 20.381 19.000 -0.208 0.000 1.261 375 A HN 2.389 nan 8.150 nan 0.000 0.405 376 G N 0.023 108.378 108.800 -0.742 0.000 2.672 376 G HA2 0.668 4.627 3.960 -0.000 0.000 0.292 376 G HA3 0.668 4.627 3.960 -0.000 0.000 0.292 376 G C -1.859 172.641 174.900 -0.666 0.000 1.375 376 G CA -0.506 44.006 45.100 -0.980 0.000 0.890 376 G HN 0.561 nan 8.290 nan 0.000 0.476 377 Y N -0.365 119.700 120.300 -0.392 0.000 2.462 377 Y HA 0.381 4.931 4.550 -0.001 0.000 0.346 377 Y C 1.332 177.004 175.900 -0.379 0.000 0.976 377 Y CA -0.883 56.889 58.100 -0.545 0.000 1.044 377 Y CB 2.402 40.580 38.460 -0.470 0.000 1.230 377 Y HN 0.674 nan 8.280 nan 0.000 0.455 378 E N 1.650 121.591 120.200 -0.431 0.000 2.038 378 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 378 E C 0.234 176.917 176.600 0.140 0.000 1.000 378 E CA 2.135 58.511 56.400 -0.041 0.000 0.803 378 E CB -0.074 29.635 29.700 0.015 0.000 0.750 378 E HN 0.693 nan 8.360 nan 0.000 0.448 379 F N -2.312 117.732 119.950 0.156 0.000 2.901 379 F HA 0.580 5.106 4.527 -0.001 0.000 0.329 379 F C 0.047 175.955 175.800 0.181 0.000 1.185 379 F CA -0.953 57.144 58.000 0.163 0.000 1.114 379 F CB -0.342 38.724 39.000 0.110 0.000 1.199 379 F HN -0.178 nan 8.300 nan 0.000 0.513 380 A N 1.141 123.962 122.820 0.002 0.000 2.386 380 A HA 0.430 4.750 4.320 -0.000 0.000 0.246 380 A C -0.138 177.593 177.584 0.245 0.000 1.089 380 A CA 0.028 51.970 52.037 -0.158 0.000 0.790 380 A CB -0.017 18.276 19.000 -1.178 0.000 1.042 380 A HN 0.677 nan 8.150 nan 0.000 0.497 381 H N -0.306 118.740 119.070 -0.040 0.000 2.630 381 H HA 0.205 4.761 4.556 -0.000 0.000 0.343 381 H C 0.327 175.741 175.328 0.143 0.000 1.232 381 H CA -1.061 55.049 56.048 0.103 0.000 1.294 381 H CB 1.003 30.824 29.762 0.099 0.000 1.746 381 H HN 0.713 nan 8.280 nan 0.000 0.593 382 N N 0.757 119.638 118.700 0.300 0.000 2.289 382 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 382 N C 1.125 176.737 175.510 0.171 0.000 1.016 382 N CA 1.236 54.442 53.050 0.260 0.000 0.872 382 N CB -0.244 38.318 38.487 0.124 0.000 0.973 382 N HN 0.614 nan 8.380 nan 0.000 0.433 383 D N -0.123 120.356 120.400 0.131 0.000 2.264 383 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 383 D C 0.832 177.089 176.300 -0.072 0.000 0.966 383 D CA 0.914 54.941 54.000 0.046 0.000 0.864 383 D CB -0.304 40.554 40.800 0.096 0.000 0.933 383 D HN 0.176 nan 8.370 nan 0.000 0.499 384 D N -0.265 120.061 120.400 -0.122 0.000 2.162 384 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 384 D C 1.821 177.895 176.300 -0.375 0.000 0.967 384 D CA 0.698 54.487 54.000 -0.351 0.000 0.840 384 D CB -0.340 40.036 40.800 -0.707 0.000 0.972 384 D HN 0.289 nan 8.370 nan 0.000 0.482 385 Y N 2.057 122.270 120.300 -0.144 0.000 2.165 385 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 385 Y C 2.225 178.111 175.900 -0.023 0.000 1.155 385 Y CA 1.016 59.092 58.100 -0.039 0.000 1.164 385 Y CB -0.394 38.054 38.460 -0.020 0.000 0.978 385 Y HN -0.099 nan 8.280 nan 0.000 0.513 386 D N 0.027 120.476 120.400 0.083 0.000 2.116 386 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 386 D C 2.081 178.370 176.300 -0.018 0.000 0.998 386 D CA 1.454 55.470 54.000 0.026 0.000 0.836 386 D CB -0.402 40.394 40.800 -0.006 0.000 0.951 386 D HN 0.312 nan 8.370 nan 0.000 0.449 387 R N -0.152 120.303 120.500 -0.076 0.000 2.285 387 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 387 R C 2.015 178.291 176.300 -0.040 0.000 1.068 387 R CA 0.930 56.973 56.100 -0.095 0.000 1.004 387 R CB -0.055 30.136 30.300 -0.181 0.000 0.873 387 R HN 0.134 nan 8.270 nan 0.000 0.467 388 T N 0.725 115.278 114.554 -0.003 0.000 3.014 388 T HA 0.067 4.417 4.350 -0.000 0.000 0.263 388 T C 1.702 176.416 174.700 0.024 0.000 1.078 388 T CA 0.465 62.582 62.100 0.029 0.000 1.135 388 T CB 0.071 68.992 68.868 0.089 0.000 0.895 388 T HN 0.122 nan 8.240 nan 0.000 0.480 389 L N 1.071 122.312 121.223 0.031 0.000 2.127 389 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 389 L C -0.530 176.342 176.870 0.003 0.000 1.089 389 L CA 1.215 56.069 54.840 0.023 0.000 0.757 389 L CB -1.752 40.323 42.059 0.025 0.000 0.899 389 L HN 0.197 nan 8.230 nan 0.000 0.434 390 P HA -0.115 nan 4.420 nan 0.000 0.220 390 P C 0.475 177.765 177.300 -0.017 0.000 1.148 390 P CA 1.250 64.341 63.100 -0.015 0.000 0.803 390 P CB 0.028 31.714 31.700 -0.024 0.000 0.782 391 D N -1.082 119.308 120.400 -0.017 0.000 2.463 391 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 391 D C 0.228 176.517 176.300 -0.019 0.000 1.174 391 D CA 0.142 54.129 54.000 -0.021 0.000 0.829 391 D CB 0.139 40.922 40.800 -0.029 0.000 0.993 391 D HN 0.201 nan 8.370 nan 0.000 0.497 392 L N 0.760 121.975 121.223 -0.012 0.000 2.329 392 L HA 0.339 4.679 4.340 -0.000 0.000 0.279 392 L C 0.564 177.427 176.870 -0.012 0.000 1.014 392 L CA -0.955 53.877 54.840 -0.013 0.000 0.814 392 L CB 1.734 43.791 42.059 -0.003 0.000 1.257 392 L HN -0.404 nan 8.230 nan 0.000 0.424 393 K N 1.878 122.268 120.400 -0.016 0.000 2.202 393 K HA 0.142 4.461 4.320 -0.000 0.000 0.264 393 K C -0.143 176.449 176.600 -0.013 0.000 1.010 393 K CA -0.363 55.916 56.287 -0.014 0.000 0.940 393 K CB 1.003 33.492 32.500 -0.017 0.000 0.983 393 K HN 0.542 nan 8.250 nan 0.000 0.475 394 E N 0.042 120.235 120.200 -0.011 0.000 2.529 394 E HA -0.022 4.327 4.350 -0.000 0.000 0.259 394 E C 0.520 177.112 176.600 -0.013 0.000 0.966 394 E CA 1.014 57.408 56.400 -0.010 0.000 0.937 394 E CB 0.022 29.716 29.700 -0.009 0.000 0.923 394 E HN 0.738 nan 8.360 nan 0.000 0.468 395 G N 3.296 112.089 108.800 -0.012 0.000 2.143 395 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 395 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 395 G C 0.282 175.168 174.900 -0.023 0.000 0.981 395 G CA 0.308 45.398 45.100 -0.017 0.000 0.665 395 G HN 0.614 nan 8.290 nan 0.000 0.528 396 T N 0.829 115.372 114.554 -0.018 0.000 2.919 396 T HA 0.408 4.758 4.350 -0.000 0.000 0.302 396 T C 0.497 175.189 174.700 -0.013 0.000 1.031 396 T CA -0.023 62.065 62.100 -0.021 0.000 1.127 396 T CB 1.650 70.509 68.868 -0.015 0.000 0.952 396 T HN 0.600 nan 8.240 nan 0.000 0.540 397 L N 4.334 125.539 121.223 -0.029 0.000 2.361 397 L HA 0.494 4.833 4.340 -0.000 0.000 0.278 397 L C -0.797 176.144 176.870 0.118 0.000 1.113 397 L CA -0.260 54.563 54.840 -0.027 0.000 0.849 397 L CB 0.135 42.077 42.059 -0.194 0.000 1.155 397 L HN 0.502 nan 8.230 nan 0.000 0.452 398 L N 7.557 128.875 121.223 0.158 0.000 2.376 398 L HA 0.736 5.076 4.340 -0.000 0.000 0.275 398 L C -1.115 175.939 176.870 0.306 0.000 0.987 398 L CA -0.277 54.691 54.840 0.213 0.000 0.828 398 L CB 1.207 43.363 42.059 0.162 0.000 1.249 398 L HN 0.575 nan 8.230 nan 0.000 0.409 399 F N 1.491 121.564 119.950 0.206 0.000 2.662 399 F HA 0.800 5.327 4.527 -0.001 0.000 0.312 399 F C -1.401 174.645 175.800 0.410 0.000 1.113 399 F CA -1.192 56.947 58.000 0.231 0.000 0.951 399 F CB 1.368 40.500 39.000 0.220 0.000 1.344 399 F HN 0.463 nan 8.300 nan 0.000 0.462 400 D N 0.326 121.029 120.400 0.505 0.000 2.780 400 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 400 D C -1.165 175.435 176.300 0.501 0.000 1.135 400 D CA -0.037 54.255 54.000 0.486 0.000 0.859 400 D CB 1.627 42.628 40.800 0.336 0.000 1.530 400 D HN 0.892 nan 8.370 nan 0.000 0.493 401 D N 2.169 122.863 120.400 0.490 0.000 2.803 401 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 401 D C -0.961 175.543 176.300 0.339 0.000 1.182 401 D CA 1.027 55.261 54.000 0.390 0.000 0.726 401 D CB -0.870 40.065 40.800 0.224 0.000 0.987 401 D HN 0.533 nan 8.370 nan 0.000 0.412 402 A N 1.229 124.316 122.820 0.445 0.000 2.388 402 A HA 0.557 4.877 4.320 -0.000 0.000 0.257 402 A C 0.947 178.614 177.584 0.138 0.000 1.095 402 A CA 0.177 52.358 52.037 0.240 0.000 0.791 402 A CB 0.593 19.678 19.000 0.141 0.000 1.029 402 A HN 0.728 nan 8.150 nan 0.000 0.489 403 S N 1.366 117.141 115.700 0.127 0.000 2.624 403 S HA 0.235 4.705 4.470 -0.000 0.000 0.263 403 S C 1.303 175.936 174.600 0.056 0.000 1.287 403 S CA 0.184 58.459 58.200 0.123 0.000 0.990 403 S CB 1.165 64.476 63.200 0.186 0.000 0.950 403 S HN 1.025 nan 8.310 nan 0.000 0.561 404 S N -0.095 115.643 115.700 0.063 0.000 2.382 404 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 404 S C 1.572 176.167 174.600 -0.009 0.000 1.027 404 S CA 1.367 59.583 58.200 0.027 0.000 0.991 404 S CB -1.011 62.199 63.200 0.017 0.000 0.823 404 S HN 0.752 nan 8.310 nan 0.000 0.469 405 Y N 1.942 122.177 120.300 -0.109 0.000 2.114 405 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 405 Y C 2.163 177.919 175.900 -0.239 0.000 1.165 405 Y CA 2.468 60.467 58.100 -0.169 0.000 1.148 405 Y CB -0.472 37.849 38.460 -0.231 0.000 0.972 405 Y HN 0.400 nan 8.280 nan 0.000 0.504 406 E N -0.032 120.087 120.200 -0.135 0.000 2.072 406 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 406 E C 2.244 178.346 176.600 -0.829 0.000 0.985 406 E CA 1.428 57.501 56.400 -0.546 0.000 0.801 406 E CB -0.279 29.169 29.700 -0.420 0.000 0.750 406 E HN 0.494 nan 8.360 nan 0.000 0.452 407 L N 0.983 121.974 121.223 -0.386 0.000 2.046 407 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 407 L C 2.306 179.159 176.870 -0.028 0.000 1.077 407 L CA 1.334 56.070 54.840 -0.172 0.000 0.747 407 L CB -0.434 41.664 42.059 0.066 0.000 0.896 407 L HN 0.157 nan 8.230 nan 0.000 0.432 408 E N 0.203 120.398 120.200 -0.008 0.000 2.077 408 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 408 E C 2.296 178.821 176.600 -0.125 0.000 0.989 408 E CA 1.231 57.661 56.400 0.050 0.000 0.800 408 E CB -0.207 29.425 29.700 -0.112 0.000 0.746 408 E HN 0.511 nan 8.360 nan 0.000 0.452 409 A N 0.857 123.451 122.820 -0.376 0.000 1.930 409 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 409 A C 1.820 179.330 177.584 -0.124 0.000 1.175 409 A CA 0.945 52.779 52.037 -0.340 0.000 0.627 409 A CB -0.548 18.137 19.000 -0.525 0.000 0.815 409 A HN 0.125 nan 8.150 nan 0.000 0.443 410 F N 0.023 119.859 119.950 -0.190 0.000 2.134 410 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 410 F C 2.501 178.202 175.800 -0.165 0.000 1.097 410 F CA 0.802 58.680 58.000 -0.204 0.000 1.264 410 F CB -1.260 37.542 39.000 -0.330 0.000 1.001 410 F HN 0.028 nan 8.300 nan 0.000 0.479 411 V N 0.259 120.183 119.914 0.017 0.000 2.295 411 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 411 V C 2.343 178.426 176.094 -0.019 0.000 1.049 411 V CA 1.812 64.075 62.300 -0.062 0.000 1.024 411 V CB -0.647 31.071 31.823 -0.175 0.000 0.648 411 V HN 0.283 nan 8.190 nan 0.000 0.447 412 K N 0.125 120.527 120.400 0.003 0.000 2.097 412 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 412 K C 2.259 178.853 176.600 -0.009 0.000 1.049 412 K CA 1.533 57.819 56.287 -0.003 0.000 0.933 412 K CB -0.351 32.136 32.500 -0.022 0.000 0.717 412 K HN 0.493 nan 8.250 nan 0.000 0.442 413 A N 1.209 124.027 122.820 -0.003 0.000 1.874 413 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 413 A C 2.089 179.665 177.584 -0.013 0.000 1.189 413 A CA 0.925 52.962 52.037 0.000 0.000 0.615 413 A CB -0.465 18.550 19.000 0.024 0.000 0.830 413 A HN 0.118 nan 8.150 nan 0.000 0.443 414 L N -1.317 119.894 121.223 -0.021 0.000 2.156 414 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 414 L C 0.225 177.064 176.870 -0.052 0.000 1.095 414 L CA 0.727 55.540 54.840 -0.045 0.000 0.770 414 L CB -0.370 41.650 42.059 -0.066 0.000 0.914 414 L HN 0.355 nan 8.230 nan 0.000 0.439 415 K N -0.296 120.073 120.400 -0.051 0.000 3.419 415 K HA -0.143 4.177 4.320 -0.000 0.000 0.272 415 K C -2.198 174.354 176.600 -0.080 0.000 0.973 415 K CA -0.251 56.002 56.287 -0.057 0.000 0.749 415 K CB -1.606 30.870 32.500 -0.041 0.000 1.403 415 K HN 0.278 nan 8.250 nan 0.000 0.456 416 P HA -0.038 nan 4.420 nan 0.000 0.269 416 P C 0.113 177.329 177.300 -0.140 0.000 1.215 416 P CA 0.055 63.077 63.100 -0.130 0.000 0.780 416 P CB 0.578 32.180 31.700 -0.163 0.000 0.898 417 D N -0.049 120.264 120.400 -0.144 0.000 2.277 417 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 417 D C 0.523 176.693 176.300 -0.217 0.000 0.962 417 D CA 1.137 55.040 54.000 -0.162 0.000 0.865 417 D CB 0.257 40.980 40.800 -0.129 0.000 0.939 417 D HN 0.159 nan 8.370 nan 0.000 0.510 418 L N 0.302 121.396 121.223 -0.215 0.000 2.505 418 L HA 0.411 4.751 4.340 -0.000 0.000 0.259 418 L C -1.854 174.863 176.870 -0.256 0.000 0.952 418 L CA -0.593 54.106 54.840 -0.236 0.000 0.840 418 L CB 2.436 44.373 42.059 -0.202 0.000 1.358 418 L HN -0.266 nan 8.230 nan 0.000 0.409 419 I N 2.969 123.373 120.570 -0.278 0.000 2.474 419 I HA 0.713 4.883 4.170 -0.000 0.000 0.294 419 I C 0.213 176.005 176.117 -0.541 0.000 1.005 419 I CA -0.620 60.470 61.300 -0.350 0.000 1.113 419 I CB 2.177 39.999 38.000 -0.296 0.000 1.289 419 I HN 0.790 nan 8.210 nan 0.000 0.436 420 G N 3.031 111.575 108.800 -0.426 0.000 2.574 420 G HA2 0.614 4.573 3.960 -0.000 0.000 0.306 420 G HA3 0.614 4.573 3.960 -0.000 0.000 0.306 420 G C -0.849 173.889 174.900 -0.269 0.000 1.334 420 G CA -0.136 44.733 45.100 -0.385 0.000 0.954 420 G HN 0.580 nan 8.290 nan 0.000 0.500 421 S N 0.715 116.255 115.700 -0.265 0.000 3.407 421 S HA 0.837 5.307 4.470 -0.000 0.000 0.315 421 S C 0.342 175.247 174.600 0.508 0.000 1.211 421 S CA 0.251 58.587 58.200 0.227 0.000 1.148 421 S CB 0.592 64.062 63.200 0.450 0.000 1.511 421 S HN 1.173 nan 8.310 nan 0.000 0.604 422 G N 0.553 109.716 108.800 0.606 0.000 2.753 422 G HA2 0.543 4.503 3.960 -0.000 0.000 0.285 422 G HA3 0.543 4.503 3.960 -0.000 0.000 0.285 422 G C 0.414 175.453 174.900 0.233 0.000 1.344 422 G CA -0.318 44.980 45.100 0.330 0.000 1.050 422 G HN 0.596 nan 8.290 nan 0.000 0.532 423 I N -0.696 119.897 120.570 0.038 0.000 2.493 423 I HA 0.027 4.197 4.170 -0.000 0.000 0.254 423 I C 2.317 178.420 176.117 -0.024 0.000 1.160 423 I CA 1.308 62.604 61.300 -0.008 0.000 1.445 423 I CB -0.029 37.998 38.000 0.045 0.000 1.086 423 I HN 0.464 nan 8.210 nan 0.000 0.433 424 K N -0.109 120.305 120.400 0.023 0.000 2.432 424 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 424 K C 1.422 178.015 176.600 -0.012 0.000 1.038 424 K CA 0.776 57.078 56.287 0.026 0.000 0.986 424 K CB 0.121 32.653 32.500 0.053 0.000 0.782 424 K HN 0.274 nan 8.250 nan 0.000 0.485 425 E N 0.734 120.940 120.200 0.010 0.000 2.307 425 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 425 E C 1.528 177.889 176.600 -0.399 0.000 0.975 425 E CA 0.387 56.798 56.400 0.019 0.000 0.878 425 E CB 0.219 30.228 29.700 0.514 0.000 0.845 425 E HN 0.123 nan 8.360 nan 0.000 0.488 426 K N 0.203 120.089 120.400 -0.856 0.000 2.001 426 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 426 K C 1.260 177.293 176.600 -0.945 0.000 1.050 426 K CA 1.584 56.833 56.287 -1.730 0.000 0.934 426 K CB -0.212 31.466 32.500 -1.370 0.000 0.718 426 K HN 0.135 nan 8.250 nan 0.000 0.443 427 Y N 0.579 120.684 120.300 -0.326 0.000 2.516 427 Y HA 0.021 4.570 4.550 -0.001 0.000 0.291 427 Y C 1.904 177.690 175.900 -0.190 0.000 1.131 427 Y CA 0.431 58.425 58.100 -0.176 0.000 1.281 427 Y CB -0.159 38.237 38.460 -0.106 0.000 1.013 427 Y HN 0.069 nan 8.280 nan 0.000 0.554 428 I N -1.421 119.010 120.570 -0.231 0.000 2.202 428 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 428 I C 1.593 177.511 176.117 -0.332 0.000 1.091 428 I CA 1.377 62.464 61.300 -0.356 0.000 1.368 428 I CB -0.389 37.201 38.000 -0.682 0.000 1.058 428 I HN 0.045 nan 8.210 nan 0.000 0.410 429 F N 0.848 120.773 119.950 -0.041 0.000 2.325 429 F HA -0.103 4.424 4.527 -0.001 0.000 0.299 429 F C 2.598 178.465 175.800 0.112 0.000 1.090 429 F CA 0.862 58.892 58.000 0.048 0.000 1.392 429 F CB -0.804 38.292 39.000 0.160 0.000 1.053 429 F HN 0.075 nan 8.300 nan 0.000 0.521 430 Q N 0.384 120.337 119.800 0.254 0.000 2.124 430 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 430 Q C 1.993 178.193 176.000 0.333 0.000 0.977 430 Q CA 1.336 57.391 55.803 0.418 0.000 0.850 430 Q CB -0.241 28.714 28.738 0.362 0.000 0.901 430 Q HN 0.409 nan 8.270 nan 0.000 0.429 431 K N 0.113 120.620 120.400 0.178 0.000 2.283 431 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 431 K C 1.659 178.335 176.600 0.126 0.000 1.048 431 K CA 0.833 57.192 56.287 0.120 0.000 0.948 431 K CB 0.076 32.605 32.500 0.049 0.000 0.742 431 K HN 0.230 nan 8.250 nan 0.000 0.458 432 M N -0.394 119.297 119.600 0.151 0.000 2.618 432 M HA 0.077 4.557 4.480 -0.000 0.000 0.240 432 M C 0.678 177.081 176.300 0.172 0.000 1.123 432 M CA 0.540 55.928 55.300 0.147 0.000 1.060 432 M CB 0.581 33.290 32.600 0.182 0.000 1.535 432 M HN 0.372 nan 8.290 nan 0.000 0.507 433 G N 1.003 109.960 108.800 0.263 0.000 2.137 433 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.237 433 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.237 433 G C -0.195 174.755 174.900 0.084 0.000 1.002 433 G CA -0.265 45.030 45.100 0.326 0.000 0.702 433 G HN 0.329 nan 8.290 nan 0.000 0.515 434 V N 0.970 120.879 119.914 -0.008 0.000 2.370 434 V HA 0.446 4.566 4.120 -0.000 0.000 0.283 434 V C -1.672 174.065 176.094 -0.595 0.000 1.023 434 V CA -1.982 60.154 62.300 -0.274 0.000 0.857 434 V CB 1.718 33.504 31.823 -0.061 0.000 0.985 434 V HN 0.085 nan 8.190 nan 0.000 0.443 435 P HA 0.041 nan 4.420 nan 0.000 0.263 435 P C -0.982 176.210 177.300 -0.180 0.000 1.175 435 P CA 0.476 63.008 63.100 -0.946 0.000 0.761 435 P CB 0.094 31.283 31.700 -0.851 0.000 0.794 436 F N 3.936 123.866 119.950 -0.033 0.000 2.561 436 F HA 0.491 5.018 4.527 -0.001 0.000 0.313 436 F C -0.552 175.312 175.800 0.106 0.000 1.126 436 F CA -0.790 57.242 58.000 0.054 0.000 0.918 436 F CB 1.550 40.629 39.000 0.133 0.000 1.199 436 F HN 0.051 nan 8.300 nan 0.000 0.444 437 R N 4.575 124.909 120.500 -0.276 0.000 2.534 437 R HA 0.293 4.633 4.340 -0.000 0.000 0.301 437 R C -0.937 175.305 176.300 -0.097 0.000 0.961 437 R CA -0.872 55.227 56.100 -0.001 0.000 0.871 437 R CB 1.927 32.262 30.300 0.058 0.000 1.170 437 R HN 0.765 nan 8.270 nan 0.000 0.446 438 Q N 2.717 122.659 119.800 0.237 0.000 2.271 438 Q HA 0.116 4.456 4.340 -0.000 0.000 0.273 438 Q C 0.530 176.690 176.000 0.266 0.000 1.051 438 Q CA 0.415 56.380 55.803 0.270 0.000 0.901 438 Q CB 0.810 29.647 28.738 0.165 0.000 1.174 438 Q HN 0.244 nan 8.270 nan 0.000 0.385 439 M N 2.450 122.198 119.600 0.245 0.000 2.475 439 M HA 0.095 4.575 4.480 -0.000 0.000 0.283 439 M C 0.467 176.731 176.300 -0.060 0.000 1.165 439 M CA 0.423 55.914 55.300 0.320 0.000 0.976 439 M CB -0.160 32.601 32.600 0.269 0.000 1.428 439 M HN 0.668 nan 8.290 nan 0.000 0.495 440 H N -0.965 117.996 119.070 -0.182 0.000 2.348 440 H HA 0.160 4.716 4.556 -0.001 0.000 0.306 440 H C 1.780 176.732 175.328 -0.627 0.000 1.034 440 H CA 1.355 57.178 56.048 -0.375 0.000 1.395 440 H CB 0.188 29.849 29.762 -0.169 0.000 1.495 440 H HN 0.360 nan 8.280 nan 0.000 0.616 441 S N -0.323 115.236 115.700 -0.236 0.000 2.603 441 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 441 S C 0.294 174.720 174.600 -0.290 0.000 0.967 441 S CA -0.085 57.921 58.200 -0.324 0.000 0.920 441 S CB -0.779 62.274 63.200 -0.245 0.000 0.773 441 S HN 0.678 nan 8.310 nan 0.000 0.529 442 W N 0.958 122.140 121.300 -0.196 0.000 3.456 442 W HA -0.195 4.465 4.660 -0.000 0.000 0.314 442 W C -0.117 176.269 176.519 -0.222 0.000 1.192 442 W CA 0.005 57.174 57.345 -0.294 0.000 0.654 442 W CB -2.527 26.563 29.460 -0.618 0.000 2.251 442 W HN 0.290 nan 8.180 nan 0.000 1.360 443 D N -0.542 119.783 120.400 -0.125 0.000 2.686 443 D HA -0.252 4.388 4.640 -0.000 0.000 0.235 443 D C 0.163 176.304 176.300 -0.265 0.000 1.160 443 D CA 2.356 56.153 54.000 -0.338 0.000 0.645 443 D CB -1.249 39.577 40.800 0.044 0.000 1.039 443 D HN 0.600 nan 8.370 nan 0.000 0.423 444 Y N -3.289 117.108 120.300 0.162 0.000 4.490 444 Y HA -0.294 4.255 4.550 -0.000 0.000 0.233 444 Y C 1.174 177.156 175.900 0.137 0.000 1.101 444 Y CA 1.031 59.214 58.100 0.138 0.000 2.010 444 Y CB -2.168 36.374 38.460 0.137 0.000 1.622 444 Y HN 0.227 nan 8.280 nan 0.000 0.675 445 S N -1.120 114.677 115.700 0.161 0.000 3.986 445 S HA 0.847 5.316 4.470 -0.000 0.000 0.228 445 S C 0.805 175.428 174.600 0.037 0.000 1.044 445 S CA 0.619 58.896 58.200 0.128 0.000 1.556 445 S CB 1.218 64.505 63.200 0.145 0.000 1.056 445 S HN 1.791 nan 8.310 nan 0.000 0.715 446 G N 1.231 109.966 108.800 -0.108 0.000 2.795 446 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.664 446 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.664 446 G C -3.060 171.835 174.900 -0.008 0.000 1.381 446 G CA -0.369 44.570 45.100 -0.268 0.000 0.853 446 G HN 0.645 nan 8.290 nan 0.000 0.545 447 P HA 0.323 nan 4.420 nan 0.000 0.272 447 P C -0.184 177.074 177.300 -0.070 0.000 1.240 447 P CA -0.010 63.048 63.100 -0.069 0.000 0.791 447 P CB 0.526 32.244 31.700 0.030 0.000 0.978 448 Y N -1.830 118.226 120.300 -0.406 0.000 2.462 448 Y HA 0.156 4.705 4.550 -0.001 0.000 0.253 448 Y C 1.558 177.377 175.900 -0.135 0.000 1.095 448 Y CA -0.313 57.565 58.100 -0.370 0.000 1.283 448 Y CB -0.989 37.018 38.460 -0.755 0.000 1.138 448 Y HN 0.409 nan 8.280 nan 0.000 0.522 449 H N -0.289 118.701 119.070 -0.133 0.000 2.679 449 H HA 0.402 4.958 4.556 -0.000 0.000 0.369 449 H C 0.992 176.220 175.328 -0.166 0.000 1.178 449 H CA 0.324 56.202 56.048 -0.285 0.000 1.419 449 H CB 0.655 30.270 29.762 -0.245 0.000 1.458 449 H HN 0.336 nan 8.280 nan 0.000 0.605 450 G N 0.062 108.757 108.800 -0.175 0.000 2.828 450 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.463 450 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.463 450 G C -0.247 174.484 174.900 -0.282 0.000 1.394 450 G CA -0.037 44.839 45.100 -0.374 0.000 0.862 450 G HN 0.582 nan 8.290 nan 0.000 0.540 451 Y N 0.135 120.245 120.300 -0.316 0.000 2.263 451 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 451 Y C 2.785 178.685 175.900 0.000 0.000 1.130 451 Y CA 1.866 59.833 58.100 -0.222 0.000 1.179 451 Y CB -0.182 37.959 38.460 -0.531 0.000 0.998 451 Y HN 0.518 nan 8.280 nan 0.000 0.532 452 D N -1.118 119.377 120.400 0.158 0.000 2.224 452 D HA -0.067 4.572 4.640 -0.000 0.000 0.205 452 D C 2.384 178.774 176.300 0.149 0.000 0.965 452 D CA 1.239 55.344 54.000 0.175 0.000 0.852 452 D CB -0.551 40.349 40.800 0.167 0.000 0.947 452 D HN 0.396 nan 8.370 nan 0.000 0.494 453 G N -0.132 108.743 108.800 0.126 0.000 2.421 453 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 453 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 453 G C 1.399 176.388 174.900 0.149 0.000 1.143 453 G CA -0.056 45.123 45.100 0.131 0.000 0.784 453 G HN 0.206 nan 8.290 nan 0.000 0.541 454 F N 2.572 122.519 119.950 -0.005 0.000 2.216 454 F HA 0.064 4.591 4.527 -0.001 0.000 0.300 454 F C 2.691 178.505 175.800 0.023 0.000 1.085 454 F CA 0.909 58.903 58.000 -0.010 0.000 1.326 454 F CB -0.231 38.771 39.000 0.003 0.000 1.027 454 F HN 0.220 nan 8.300 nan 0.000 0.497 455 A N 0.675 123.495 122.820 0.001 0.000 1.908 455 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 455 A C 2.302 179.762 177.584 -0.207 0.000 1.181 455 A CA 2.111 54.083 52.037 -0.108 0.000 0.627 455 A CB -1.178 17.851 19.000 0.049 0.000 0.818 455 A HN 0.473 nan 8.150 nan 0.000 0.445 456 I N -1.995 118.530 120.570 -0.074 0.000 2.252 456 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 456 I C 2.341 178.348 176.117 -0.183 0.000 1.102 456 I CA 1.445 62.720 61.300 -0.042 0.000 1.385 456 I CB -0.392 37.681 38.000 0.122 0.000 1.064 456 I HN 0.439 nan 8.210 nan 0.000 0.414 457 F N 2.076 121.692 119.950 -0.556 0.000 2.095 457 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 457 F C 2.456 177.766 175.800 -0.817 0.000 1.104 457 F CA 1.587 58.939 58.000 -1.080 0.000 1.232 457 F CB -0.338 37.999 39.000 -1.105 0.000 0.987 457 F HN 0.007 nan 8.300 nan 0.000 0.475 458 A N 0.782 123.099 122.820 -0.839 0.000 1.898 458 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 458 A C 2.427 179.330 177.584 -1.135 0.000 1.181 458 A CA 1.592 53.026 52.037 -1.005 0.000 0.620 458 A CB -0.939 17.469 19.000 -0.987 0.000 0.819 458 A HN 0.491 nan 8.150 nan 0.000 0.442 459 R N -0.299 119.549 120.500 -1.088 0.000 2.096 459 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 459 R C 1.373 177.420 176.300 -0.421 0.000 1.139 459 R CA 2.156 57.790 56.100 -0.778 0.000 0.952 459 R CB -0.441 29.644 30.300 -0.359 0.000 0.854 459 R HN 0.435 nan 8.270 nan 0.000 0.436 460 D N -0.073 120.107 120.400 -0.366 0.000 2.144 460 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 460 D C 1.937 178.084 176.300 -0.256 0.000 0.978 460 D CA 1.104 54.979 54.000 -0.207 0.000 0.833 460 D CB -0.054 40.691 40.800 -0.091 0.000 0.961 460 D HN 0.230 nan 8.370 nan 0.000 0.470 461 M N 0.311 119.616 119.600 -0.492 0.000 2.200 461 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 461 M C 1.725 177.902 176.300 -0.204 0.000 1.066 461 M CA 1.035 56.108 55.300 -0.378 0.000 1.127 461 M CB -0.871 31.378 32.600 -0.584 0.000 1.379 461 M HN -0.021 nan 8.290 nan 0.000 0.420 462 D N 0.385 120.661 120.400 -0.206 0.000 2.144 462 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 462 D C 2.122 178.433 176.300 0.018 0.000 0.978 462 D CA 1.191 55.164 54.000 -0.044 0.000 0.833 462 D CB -0.066 40.774 40.800 0.068 0.000 0.961 462 D HN 0.313 nan 8.370 nan 0.000 0.470 463 M N -0.501 119.099 119.600 -0.001 0.000 2.108 463 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 463 M C 1.496 177.872 176.300 0.126 0.000 1.066 463 M CA 1.759 57.098 55.300 0.064 0.000 1.107 463 M CB -0.207 32.421 32.600 0.048 0.000 1.356 463 M HN -0.029 nan 8.290 nan 0.000 0.406 464 T N 0.973 115.601 114.554 0.122 0.000 2.939 464 T HA -0.010 4.339 4.350 -0.000 0.000 0.254 464 T C 1.599 176.440 174.700 0.234 0.000 1.041 464 T CA 0.991 63.237 62.100 0.244 0.000 1.142 464 T CB -0.160 68.829 68.868 0.201 0.000 0.874 464 T HN 0.356 nan 8.240 nan 0.000 0.452 465 L N 2.027 123.280 121.223 0.050 0.000 2.046 465 L HA 0.060 4.399 4.340 -0.000 0.000 0.208 465 L C 1.380 178.286 176.870 0.060 0.000 1.077 465 L CA 1.687 56.502 54.840 -0.042 0.000 0.747 465 L CB -0.462 41.562 42.059 -0.059 0.000 0.896 465 L HN 0.107 nan 8.230 nan 0.000 0.432 466 N N -0.147 118.625 118.700 0.120 0.000 2.268 466 N HA -0.008 4.731 4.740 -0.000 0.000 0.204 466 N C 0.048 175.684 175.510 0.210 0.000 1.124 466 N CA -0.008 53.127 53.050 0.142 0.000 0.838 466 N CB -0.505 38.035 38.487 0.089 0.000 0.994 466 N HN 0.433 nan 8.380 nan 0.000 0.489 467 N N 2.347 121.242 118.700 0.325 0.000 2.407 467 N HA -0.012 4.728 4.740 -0.000 0.000 0.250 467 N C -1.560 174.055 175.510 0.175 0.000 1.236 467 N CA -0.851 52.333 53.050 0.223 0.000 0.879 467 N CB 1.571 40.169 38.487 0.184 0.000 1.088 467 N HN -0.031 nan 8.380 nan 0.000 0.450 468 P HA -0.039 nan 4.420 nan 0.000 0.223 468 P C 0.678 177.969 177.300 -0.015 0.000 1.151 468 P CA 0.797 63.923 63.100 0.042 0.000 0.787 468 P CB 0.030 31.743 31.700 0.022 0.000 0.788 469 A N -1.166 121.567 122.820 -0.145 0.000 2.070 469 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 469 A C 1.902 179.339 177.584 -0.246 0.000 1.159 469 A CA 0.802 52.690 52.037 -0.247 0.000 0.656 469 A CB -1.748 17.005 19.000 -0.412 0.000 0.800 469 A HN 0.234 nan 8.150 nan 0.000 0.453 470 W N 0.435 121.753 121.300 0.030 0.000 2.611 470 W HA -0.038 4.622 4.660 -0.001 0.000 0.251 470 W C 1.320 177.848 176.519 0.014 0.000 1.265 470 W CA 0.420 57.782 57.345 0.028 0.000 1.295 470 W CB -0.046 29.434 29.460 0.033 0.000 1.129 470 W HN 0.317 nan 8.180 nan 0.000 0.630 471 N N 0.300 119.105 118.700 0.174 0.000 2.398 471 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 471 N C 0.782 176.317 175.510 0.042 0.000 1.122 471 N CA 0.800 53.911 53.050 0.101 0.000 0.866 471 N CB 0.064 38.597 38.487 0.077 0.000 0.970 471 N HN 0.240 nan 8.380 nan 0.000 0.462 472 E N 0.102 120.311 120.200 0.015 0.000 2.603 472 E HA 0.171 4.521 4.350 -0.000 0.000 0.211 472 E C 1.254 177.827 176.600 -0.045 0.000 0.995 472 E CA -0.188 56.195 56.400 -0.030 0.000 0.990 472 E CB 0.446 30.116 29.700 -0.050 0.000 1.036 472 E HN 0.174 nan 8.360 nan 0.000 0.475 473 L N 0.430 121.647 121.223 -0.009 0.000 2.093 473 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 473 L C 1.056 177.888 176.870 -0.064 0.000 1.085 473 L CA 1.335 56.167 54.840 -0.014 0.000 0.755 473 L CB -0.270 41.824 42.059 0.057 0.000 0.904 473 L HN -0.123 nan 8.230 nan 0.000 0.435 474 T N 0.666 115.174 114.554 -0.076 0.000 2.771 474 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 474 T C 0.324 174.869 174.700 -0.258 0.000 0.954 474 T CA -0.501 61.512 62.100 -0.146 0.000 1.045 474 T CB 1.177 69.980 68.868 -0.109 0.000 0.917 474 T HN 0.249 nan 8.240 nan 0.000 0.484 475 A N 5.558 128.107 122.820 -0.453 0.000 2.520 475 A HA 0.303 4.623 4.320 -0.000 0.000 0.235 475 A C -0.783 176.415 177.584 -0.642 0.000 1.065 475 A CA -1.015 50.534 52.037 -0.815 0.000 0.764 475 A CB -0.088 17.873 19.000 -1.731 0.000 1.002 475 A HN 0.584 nan 8.150 nan 0.000 0.502 476 P HA -0.075 nan 4.420 nan 0.000 0.229 476 P C 0.777 178.078 177.300 0.001 0.000 1.160 476 P CA 1.322 64.358 63.100 -0.107 0.000 0.777 476 P CB -0.124 31.597 31.700 0.034 0.000 0.814 477 W N -0.747 120.559 121.300 0.010 0.000 3.139 477 W HA 0.350 5.010 4.660 -0.000 0.000 0.260 477 W C 0.408 176.933 176.519 0.010 0.000 1.312 477 W CA -0.350 57.001 57.345 0.009 0.000 1.606 477 W CB -0.984 28.480 29.460 0.007 0.000 1.118 477 W HN -0.275 nan 8.180 nan 0.000 0.675 478 L N 0.000 121.072 121.223 -0.252 0.000 2.949 478 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 478 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 478 L CB 0.000 41.895 42.059 -0.273 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502