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 1mdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGFTPWPD ELAETYRKNG CWAGETFGDL LRDRAAKYGD RIAITCGNTH DATA SEQUENCE WSYRELDTRA DRLAAGFQKL GIQQKDRVVV QLPNIKEFFE VIFALFRLGA DATA SEQUENCE LPVFALPSHR SSEITYFCEF AEAAAYIIPD AYSGFDYRSL ARQVQSKLPT DATA SEQUENCE LKNIIVAGEA EEFLPLEDLH TEPVKLPEVK SSDVAFLQLS GGSTGLSKLI DATA SEQUENCE PRTHDDYIYS LKRSVEVCWL DHSTVYLAAL PMAHNYPLSS PGVLGVLYAG DATA SEQUENCE GRVVLSPSPS PDDAFPLIER EKVTITALVP PLAMVWMDAA SSRRDDLSSL DATA SEQUENCE QVLQVGGAKF SAEAARRVKA VFGCTLQQVF GMAEGLVNYT RLDDPEEIIV DATA SEQUENCE NTQGKPMSPY DESRVWDDHD RDVKPGETGH LLTRGPYTIR GYYKAEEHNA DATA SEQUENCE ASFTEDGFYR TGDIVRLTRD GYIVVEGRAK DQINRGGEKV AAEEVENHLL DATA SEQUENCE AHPAVHDAAM VSMPDQFLGE RSCVFIIPRD EAPKAAELKA FLRERGLAAY DATA SEQUENCE KIPDRVEFVE SFPQTGVGKV SKKALREAIS EKLLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.717 32.600 0.195 0.000 1.302 2 L N 2.769 124.000 121.223 0.012 0.000 2.525 2 L HA 0.190 4.537 4.340 0.012 0.000 0.278 2 L C 0.165 177.117 176.870 0.137 0.000 1.218 2 L CA 0.561 55.426 54.840 0.042 0.000 0.878 2 L CB 0.348 42.396 42.059 -0.019 0.000 1.127 2 L HN 0.579 nan 8.230 nan 0.000 0.492 3 K N 4.048 124.507 120.400 0.098 0.000 2.379 3 K HA 0.476 4.803 4.320 0.012 0.000 0.284 3 K C 0.745 177.379 176.600 0.057 0.000 1.044 3 K CA 0.846 57.170 56.287 0.063 0.000 0.974 3 K CB 0.226 32.732 32.500 0.010 0.000 0.962 3 K HN 0.831 nan 8.250 nan 0.000 0.474 4 G N 3.411 112.215 108.800 0.006 0.000 2.179 4 G HA2 -0.229 3.739 3.960 0.012 0.000 0.220 4 G HA3 -0.229 3.739 3.960 0.012 0.000 0.220 4 G C -0.402 174.559 174.900 0.101 0.000 0.990 4 G CA -0.035 44.996 45.100 -0.114 0.000 0.646 4 G HN 0.567 nan 8.290 nan 0.000 0.517 5 F N 2.881 122.844 119.950 0.022 0.000 2.408 5 F HA 0.713 5.247 4.527 0.012 0.000 0.344 5 F C 0.146 175.915 175.800 -0.052 0.000 1.112 5 F CA -0.404 57.604 58.000 0.013 0.000 1.096 5 F CB 1.802 40.817 39.000 0.025 0.000 1.129 5 F HN -0.047 nan 8.300 nan 0.000 0.486 6 T N 8.248 122.253 114.554 -0.915 0.000 2.743 6 T HA 0.376 4.733 4.350 0.012 0.000 0.292 6 T C -2.459 171.439 174.700 -1.337 0.000 0.972 6 T CA -1.124 60.449 62.100 -0.877 0.000 0.967 6 T CB 1.114 69.605 68.868 -0.628 0.000 0.926 6 T HN 0.374 nan 8.240 nan 0.000 0.459 7 P HA 0.187 nan 4.420 nan 0.000 0.274 7 P C 0.001 177.173 177.300 -0.214 0.000 1.256 7 P CA -0.778 62.067 63.100 -0.426 0.000 0.795 7 P CB 0.699 32.376 31.700 -0.039 0.000 1.038 8 W N 0.186 121.480 121.300 -0.011 0.000 2.141 8 W HA 0.228 4.895 4.660 0.012 0.000 0.354 8 W C -1.971 174.531 176.519 -0.027 0.000 1.297 8 W CA -1.077 56.291 57.345 0.037 0.000 1.380 8 W CB -0.177 29.457 29.460 0.289 0.000 1.168 8 W HN 0.283 nan 8.180 nan 0.000 0.639 9 P HA 0.005 nan 4.420 nan 0.000 0.272 9 P C 0.514 177.818 177.300 0.006 0.000 1.230 9 P CA 0.113 63.224 63.100 0.018 0.000 0.788 9 P CB 0.796 32.472 31.700 -0.040 0.000 0.949 10 D N 0.975 121.367 120.400 -0.014 0.000 2.144 10 D HA -0.158 4.489 4.640 0.012 0.000 0.199 10 D C 1.406 177.647 176.300 -0.098 0.000 0.984 10 D CA 1.472 55.456 54.000 -0.027 0.000 0.834 10 D CB 0.032 40.821 40.800 -0.018 0.000 0.955 10 D HN 0.563 nan 8.370 nan 0.000 0.465 11 E N 0.362 120.488 120.200 -0.123 0.000 2.028 11 E HA -0.111 4.246 4.350 0.012 0.000 0.191 11 E C 2.319 178.728 176.600 -0.318 0.000 0.988 11 E CA 0.318 56.613 56.400 -0.175 0.000 0.799 11 E CB 0.069 29.686 29.700 -0.140 0.000 0.755 11 E HN 0.145 nan 8.360 nan 0.000 0.447 12 L N 0.799 121.784 121.223 -0.397 0.000 1.961 12 L HA -0.195 4.152 4.340 0.012 0.000 0.210 12 L C 2.624 178.819 176.870 -1.125 0.000 1.072 12 L CA 1.799 56.148 54.840 -0.817 0.000 0.749 12 L CB -1.531 40.133 42.059 -0.659 0.000 0.889 12 L HN 0.126 nan 8.230 nan 0.000 0.432 13 A N -0.516 121.892 122.820 -0.687 0.000 1.884 13 A HA -0.284 4.043 4.320 0.012 0.000 0.219 13 A C 2.259 179.519 177.584 -0.541 0.000 1.197 13 A CA 2.091 53.735 52.037 -0.655 0.000 0.637 13 A CB -0.680 18.335 19.000 0.025 0.000 0.827 13 A HN 0.455 nan 8.150 nan 0.000 0.450 14 E N -0.500 119.506 120.200 -0.324 0.000 2.118 14 E HA -0.151 4.207 4.350 0.012 0.000 0.195 14 E C 2.074 178.495 176.600 -0.299 0.000 0.992 14 E CA 1.826 58.090 56.400 -0.227 0.000 0.804 14 E CB -0.499 29.108 29.700 -0.156 0.000 0.741 14 E HN 0.601 nan 8.360 nan 0.000 0.458 15 T N -0.192 114.103 114.554 -0.432 0.000 2.904 15 T HA -0.062 4.296 4.350 0.012 0.000 0.267 15 T C 1.682 176.125 174.700 -0.429 0.000 1.059 15 T CA 0.709 62.562 62.100 -0.412 0.000 1.137 15 T CB -0.334 68.258 68.868 -0.460 0.000 0.879 15 T HN 0.353 nan 8.240 nan 0.000 0.467 16 Y N 1.105 120.957 120.300 -0.746 0.000 2.439 16 Y HA 0.012 4.569 4.550 0.013 0.000 0.292 16 Y C 2.726 178.197 175.900 -0.715 0.000 1.130 16 Y CA 0.098 57.581 58.100 -1.029 0.000 1.254 16 Y CB 0.040 37.346 38.460 -1.922 0.000 1.000 16 Y HN 0.093 nan 8.280 nan 0.000 0.554 17 R N -0.185 120.127 120.500 -0.312 0.000 2.140 17 R HA -0.040 4.307 4.340 0.012 0.000 0.213 17 R C 2.042 178.290 176.300 -0.087 0.000 1.059 17 R CA 0.354 56.394 56.100 -0.100 0.000 1.000 17 R CB -0.061 30.228 30.300 -0.018 0.000 0.910 17 R HN 0.110 nan 8.270 nan 0.000 0.455 18 K N 1.188 121.510 120.400 -0.130 0.000 2.097 18 K HA -0.043 4.285 4.320 0.012 0.000 0.205 18 K C 1.244 177.799 176.600 -0.074 0.000 1.050 18 K CA 1.147 57.380 56.287 -0.091 0.000 0.938 18 K CB -0.159 32.276 32.500 -0.108 0.000 0.718 18 K HN 0.283 nan 8.250 nan 0.000 0.442 19 N N -0.169 118.455 118.700 -0.127 0.000 2.449 19 N HA -0.020 4.727 4.740 0.012 0.000 0.191 19 N C 0.512 176.024 175.510 0.003 0.000 1.161 19 N CA 0.294 53.304 53.050 -0.068 0.000 0.863 19 N CB 0.351 38.707 38.487 -0.218 0.000 0.980 19 N HN 0.262 nan 8.380 nan 0.000 0.458 20 G N 0.336 109.127 108.800 -0.015 0.000 2.179 20 G HA2 -0.327 3.641 3.960 0.012 0.000 0.257 20 G HA3 -0.327 3.641 3.960 0.012 0.000 0.257 20 G C 0.916 175.868 174.900 0.088 0.000 1.010 20 G CA 0.283 45.413 45.100 0.050 0.000 0.736 20 G HN 0.441 nan 8.290 nan 0.000 0.513 21 C N -1.395 117.867 119.300 -0.063 0.000 2.505 21 C HA 0.211 4.678 4.460 0.012 0.000 0.279 21 C C 1.126 176.184 174.990 0.113 0.000 1.316 21 C CA 0.093 58.980 59.018 -0.220 0.000 1.720 21 C CB -0.590 26.579 27.740 -0.953 0.000 2.050 21 C HN 0.588 nan 8.230 nan 0.000 0.493 22 W N 0.954 122.145 121.300 -0.181 0.000 2.317 22 W HA 0.535 5.202 4.660 0.012 0.000 0.327 22 W C 0.764 177.255 176.519 -0.047 0.000 1.036 22 W CA -1.326 55.949 57.345 -0.118 0.000 1.419 22 W CB -0.508 28.858 29.460 -0.158 0.000 1.253 22 W HN 0.245 nan 8.180 nan 0.000 0.392 23 A N 2.493 125.421 122.820 0.180 0.000 2.276 23 A HA 0.385 4.713 4.320 0.012 0.000 0.212 23 A C 1.813 179.429 177.584 0.052 0.000 1.230 23 A CA 0.532 52.634 52.037 0.109 0.000 0.844 23 A CB -0.764 18.302 19.000 0.111 0.000 0.860 23 A HN 1.175 nan 8.150 nan 0.000 0.486 24 G N 0.249 109.072 108.800 0.038 0.000 2.258 24 G HA2 -0.295 3.672 3.960 0.012 0.000 0.274 24 G HA3 -0.295 3.672 3.960 0.012 0.000 0.274 24 G C -0.042 174.830 174.900 -0.047 0.000 1.021 24 G CA 0.710 45.806 45.100 -0.007 0.000 0.798 24 G HN 1.086 nan 8.290 nan 0.000 0.507 25 E N -0.137 120.024 120.200 -0.064 0.000 2.238 25 E HA 0.673 5.031 4.350 0.012 0.000 0.267 25 E C 0.297 176.804 176.600 -0.155 0.000 0.887 25 E CA -0.275 56.071 56.400 -0.090 0.000 0.769 25 E CB 1.642 31.307 29.700 -0.058 0.000 1.187 25 E HN 0.364 nan 8.360 nan 0.000 0.416 26 T N -0.458 113.980 114.554 -0.193 0.000 2.849 26 T HA 0.277 4.634 4.350 0.012 0.000 0.276 26 T C 0.763 175.403 174.700 -0.101 0.000 0.971 26 T CA -0.612 61.314 62.100 -0.290 0.000 0.949 26 T CB 0.316 68.885 68.868 -0.498 0.000 1.093 26 T HN 0.459 nan 8.240 nan 0.000 0.545 27 F N 0.482 120.516 119.950 0.140 0.000 2.234 27 F HA 0.148 4.682 4.527 0.012 0.000 0.299 27 F C 2.768 178.785 175.800 0.361 0.000 1.087 27 F CA 1.373 59.483 58.000 0.183 0.000 1.340 27 F CB -0.714 38.105 39.000 -0.302 0.000 1.031 27 F HN 0.807 nan 8.300 nan 0.000 0.500 28 G N -0.407 108.642 108.800 0.414 0.000 2.422 28 G HA2 -0.213 3.754 3.960 0.012 0.000 0.218 28 G HA3 -0.213 3.754 3.960 0.012 0.000 0.218 28 G C 1.327 176.342 174.900 0.192 0.000 1.146 28 G CA 1.087 46.391 45.100 0.341 0.000 0.769 28 G HN 0.227 nan 8.290 nan 0.000 0.547 29 D N 0.213 120.672 120.400 0.098 0.000 2.123 29 D HA -0.046 4.602 4.640 0.012 0.000 0.200 29 D C 2.447 178.769 176.300 0.036 0.000 0.976 29 D CA 0.201 54.219 54.000 0.029 0.000 0.831 29 D CB -0.199 40.584 40.800 -0.029 0.000 0.974 29 D HN 0.278 nan 8.370 nan 0.000 0.469 30 L N 0.474 121.748 121.223 0.085 0.000 1.989 30 L HA -0.187 4.160 4.340 0.012 0.000 0.211 30 L C 2.321 179.244 176.870 0.088 0.000 1.071 30 L CA 0.977 55.865 54.840 0.080 0.000 0.749 30 L CB -0.142 42.026 42.059 0.182 0.000 0.890 30 L HN 0.035 nan 8.230 nan 0.000 0.431 31 L N -0.012 121.315 121.223 0.174 0.000 2.083 31 L HA -0.214 4.133 4.340 0.012 0.000 0.209 31 L C 2.618 179.494 176.870 0.011 0.000 1.083 31 L CA 1.667 56.531 54.840 0.041 0.000 0.752 31 L CB -0.725 41.252 42.059 -0.135 0.000 0.899 31 L HN 0.177 nan 8.230 nan 0.000 0.433 32 R N 0.180 120.694 120.500 0.024 0.000 2.070 32 R HA -0.220 4.127 4.340 0.012 0.000 0.233 32 R C 2.154 178.414 176.300 -0.066 0.000 1.137 32 R CA 2.104 58.197 56.100 -0.011 0.000 0.945 32 R CB -0.929 29.371 30.300 -0.000 0.000 0.845 32 R HN 0.608 nan 8.270 nan 0.000 0.430 33 D N -0.729 119.618 120.400 -0.089 0.000 2.104 33 D HA -0.178 4.470 4.640 0.012 0.000 0.194 33 D C 1.672 177.798 176.300 -0.290 0.000 0.994 33 D CA 1.224 55.126 54.000 -0.164 0.000 0.830 33 D CB 0.116 40.822 40.800 -0.157 0.000 0.959 33 D HN 0.058 nan 8.370 nan 0.000 0.452 34 R N 0.335 120.661 120.500 -0.290 0.000 2.075 34 R HA 0.037 4.385 4.340 0.012 0.000 0.232 34 R C 2.326 178.374 176.300 -0.421 0.000 1.126 34 R CA 1.144 56.922 56.100 -0.537 0.000 0.963 34 R CB -1.216 28.970 30.300 -0.190 0.000 0.858 34 R HN 0.314 nan 8.270 nan 0.000 0.435 35 A N 1.267 124.016 122.820 -0.119 0.000 1.902 35 A HA -0.055 4.272 4.320 0.012 0.000 0.217 35 A C 2.380 179.910 177.584 -0.090 0.000 1.181 35 A CA 1.852 53.880 52.037 -0.015 0.000 0.623 35 A CB -0.569 18.443 19.000 0.021 0.000 0.818 35 A HN 0.335 nan 8.150 nan 0.000 0.443 36 A N -0.612 122.126 122.820 -0.138 0.000 1.930 36 A HA -0.112 4.216 4.320 0.012 0.000 0.217 36 A C 2.150 179.625 177.584 -0.183 0.000 1.175 36 A CA 1.727 53.686 52.037 -0.130 0.000 0.627 36 A CB -0.319 18.608 19.000 -0.121 0.000 0.815 36 A HN 0.514 nan 8.150 nan 0.000 0.443 37 K N -1.558 118.639 120.400 -0.339 0.000 2.044 37 K HA -0.030 4.297 4.320 0.012 0.000 0.204 37 K C 1.572 177.992 176.600 -0.299 0.000 1.049 37 K CA 1.571 57.603 56.287 -0.424 0.000 0.945 37 K CB -0.205 31.836 32.500 -0.765 0.000 0.724 37 K HN 0.733 nan 8.250 nan 0.000 0.440 38 Y N -0.026 120.158 120.300 -0.193 0.000 2.478 38 Y HA 0.086 4.643 4.550 0.012 0.000 0.261 38 Y C 1.779 177.635 175.900 -0.073 0.000 1.127 38 Y CA -0.360 57.618 58.100 -0.203 0.000 1.288 38 Y CB 0.165 38.331 38.460 -0.490 0.000 1.084 38 Y HN 0.222 nan 8.280 nan 0.000 0.530 39 G N 1.776 110.618 108.800 0.071 0.000 2.684 39 G HA2 -0.529 3.439 3.960 0.012 0.000 0.358 39 G HA3 -0.529 3.439 3.960 0.012 0.000 0.358 39 G C 0.797 175.772 174.900 0.126 0.000 1.164 39 G CA 1.575 46.721 45.100 0.076 0.000 0.935 39 G HN 0.418 nan 8.290 nan 0.000 0.574 40 D N 1.210 121.666 120.400 0.093 0.000 2.363 40 D HA 0.049 4.696 4.640 0.012 0.000 0.226 40 D C 1.474 177.845 176.300 0.117 0.000 1.020 40 D CA 0.230 54.285 54.000 0.090 0.000 0.892 40 D CB -0.117 40.714 40.800 0.051 0.000 0.900 40 D HN 0.439 nan 8.370 nan 0.000 0.531 41 R N 0.645 121.244 120.500 0.164 0.000 2.570 41 R HA 0.001 4.348 4.340 0.012 0.000 0.277 41 R C 0.000 176.440 176.300 0.233 0.000 1.039 41 R CA -0.426 55.778 56.100 0.173 0.000 1.065 41 R CB 0.324 30.715 30.300 0.153 0.000 0.964 41 R HN -0.018 nan 8.270 nan 0.000 0.428 42 I N 4.499 125.143 120.570 0.124 0.000 2.587 42 I HA -0.050 4.127 4.170 0.012 0.000 0.284 42 I C 1.125 177.266 176.117 0.040 0.000 1.134 42 I CA 0.624 61.968 61.300 0.072 0.000 1.410 42 I CB 0.427 38.428 38.000 0.001 0.000 1.392 42 I HN 0.816 nan 8.210 nan 0.000 0.545 43 A N 7.809 130.533 122.820 -0.160 0.000 1.942 43 A HA 0.330 4.658 4.320 0.012 0.000 0.209 43 A C 0.878 178.256 177.584 -0.343 0.000 1.214 43 A CA 0.612 52.310 52.037 -0.565 0.000 0.686 43 A CB 0.252 18.491 19.000 -1.268 0.000 0.871 43 A HN 0.596 nan 8.150 nan 0.000 0.460 44 I N 0.099 120.532 120.570 -0.229 0.000 2.498 44 I HA 0.362 4.540 4.170 0.012 0.000 0.290 44 I C -1.104 174.942 176.117 -0.118 0.000 1.032 44 I CA -0.329 60.817 61.300 -0.257 0.000 1.073 44 I CB 2.565 40.316 38.000 -0.415 0.000 1.251 44 I HN -0.112 nan 8.210 nan 0.000 0.426 45 T N 4.373 118.872 114.554 -0.091 0.000 2.812 45 T HA 0.352 4.710 4.350 0.012 0.000 0.282 45 T C -1.224 173.411 174.700 -0.109 0.000 0.990 45 T CA -0.398 61.686 62.100 -0.026 0.000 0.960 45 T CB 1.255 70.173 68.868 0.084 0.000 0.948 45 T HN 0.652 nan 8.240 nan 0.000 0.438 46 C N 4.074 123.262 119.300 -0.187 0.000 2.442 46 C HA 0.747 5.215 4.460 0.012 0.000 0.335 46 C C 1.254 176.140 174.990 -0.172 0.000 1.134 46 C CA 0.784 59.701 59.018 -0.168 0.000 1.344 46 C CB -0.926 26.686 27.740 -0.215 0.000 1.956 46 C HN 1.259 nan 8.230 nan 0.000 0.438 47 G N 5.725 114.459 108.800 -0.110 0.000 2.622 47 G HA2 -0.359 3.608 3.960 0.012 0.000 0.307 47 G HA3 -0.359 3.608 3.960 0.012 0.000 0.307 47 G C 0.818 175.630 174.900 -0.146 0.000 1.226 47 G CA 0.894 45.935 45.100 -0.098 0.000 0.997 47 G HN 0.873 nan 8.290 nan 0.000 0.551 48 N N 1.371 119.979 118.700 -0.153 0.000 2.398 48 N HA 0.214 4.961 4.740 0.012 0.000 0.188 48 N C 0.638 175.929 175.510 -0.366 0.000 1.122 48 N CA 0.725 53.665 53.050 -0.184 0.000 0.866 48 N CB 0.103 38.540 38.487 -0.083 0.000 0.970 48 N HN 0.818 nan 8.380 nan 0.000 0.462 49 T N -1.743 112.561 114.554 -0.417 0.000 2.929 49 T HA 0.368 4.725 4.350 0.012 0.000 0.284 49 T C -0.606 173.715 174.700 -0.632 0.000 1.014 49 T CA -0.613 61.232 62.100 -0.426 0.000 1.051 49 T CB 1.898 70.632 68.868 -0.224 0.000 1.028 49 T HN 0.002 nan 8.240 nan 0.000 0.485 50 H N -0.047 119.037 119.070 0.024 0.000 2.895 50 H HA 0.412 4.976 4.556 0.012 0.000 0.373 50 H C -1.560 173.943 175.328 0.292 0.000 1.174 50 H CA -0.773 55.308 56.048 0.055 0.000 1.144 50 H CB 1.613 31.415 29.762 0.066 0.000 1.793 50 H HN 0.619 nan 8.280 nan 0.000 0.551 51 W N 1.983 123.322 121.300 0.065 0.000 2.687 51 W HA 0.260 4.927 4.660 0.012 0.000 0.328 51 W C 0.260 176.749 176.519 -0.049 0.000 1.012 51 W CA -0.974 56.368 57.345 -0.006 0.000 1.262 51 W CB 1.528 30.958 29.460 -0.050 0.000 1.331 51 W HN 0.552 nan 8.180 nan 0.000 0.433 52 S N 1.389 117.185 115.700 0.161 0.000 2.584 52 S HA 0.083 4.560 4.470 0.012 0.000 0.270 52 S C 0.922 175.570 174.600 0.081 0.000 1.346 52 S CA 0.059 58.329 58.200 0.116 0.000 1.018 52 S CB 0.919 64.186 63.200 0.112 0.000 0.899 52 S HN 0.396 nan 8.310 nan 0.000 0.542 53 Y N 1.083 121.422 120.300 0.065 0.000 2.151 53 Y HA -0.146 4.411 4.550 0.012 0.000 0.284 53 Y C 2.886 178.783 175.900 -0.005 0.000 1.166 53 Y CA 2.118 60.246 58.100 0.047 0.000 1.163 53 Y CB -0.505 38.023 38.460 0.114 0.000 0.974 53 Y HN 0.693 nan 8.280 nan 0.000 0.511 54 R N 0.826 121.420 120.500 0.157 0.000 2.096 54 R HA -0.198 4.149 4.340 0.012 0.000 0.235 54 R C 2.134 178.421 176.300 -0.022 0.000 1.127 54 R CA 1.900 58.030 56.100 0.050 0.000 0.968 54 R CB -0.367 29.956 30.300 0.039 0.000 0.861 54 R HN 0.521 nan 8.270 nan 0.000 0.440 55 E N -0.477 119.691 120.200 -0.053 0.000 2.106 55 E HA -0.183 4.174 4.350 0.012 0.000 0.192 55 E C 1.756 178.200 176.600 -0.260 0.000 0.984 55 E CA 1.090 57.383 56.400 -0.178 0.000 0.806 55 E CB -0.143 29.419 29.700 -0.229 0.000 0.750 55 E HN 0.309 nan 8.360 nan 0.000 0.458 56 L N 1.693 122.813 121.223 -0.172 0.000 1.994 56 L HA -0.157 4.191 4.340 0.012 0.000 0.208 56 L C 1.995 178.796 176.870 -0.114 0.000 1.071 56 L CA 2.429 57.185 54.840 -0.140 0.000 0.745 56 L CB -0.838 41.182 42.059 -0.064 0.000 0.892 56 L HN 0.169 nan 8.230 nan 0.000 0.431 57 D N -1.164 119.187 120.400 -0.082 0.000 2.126 57 D HA -0.221 4.426 4.640 0.012 0.000 0.190 57 D C 1.898 178.168 176.300 -0.049 0.000 1.001 57 D CA 2.101 56.069 54.000 -0.053 0.000 0.841 57 D CB -0.176 40.611 40.800 -0.023 0.000 0.949 57 D HN 0.463 nan 8.370 nan 0.000 0.446 58 T N -0.097 114.412 114.554 -0.074 0.000 2.701 58 T HA -0.091 4.266 4.350 0.012 0.000 0.263 58 T C 2.088 176.740 174.700 -0.081 0.000 1.040 58 T CA 1.250 63.306 62.100 -0.074 0.000 1.147 58 T CB -0.226 68.589 68.868 -0.088 0.000 0.865 58 T HN 0.192 nan 8.240 nan 0.000 0.426 59 R N 1.150 121.568 120.500 -0.137 0.000 2.117 59 R HA -0.042 4.306 4.340 0.012 0.000 0.243 59 R C 2.772 179.034 176.300 -0.063 0.000 1.143 59 R CA 1.269 57.313 56.100 -0.094 0.000 0.968 59 R CB -0.529 29.607 30.300 -0.274 0.000 0.863 59 R HN 0.380 nan 8.270 nan 0.000 0.444 60 A N 1.483 124.272 122.820 -0.051 0.000 1.877 60 A HA -0.202 4.125 4.320 0.012 0.000 0.216 60 A C 1.652 179.210 177.584 -0.044 0.000 1.186 60 A CA 1.750 53.782 52.037 -0.009 0.000 0.620 60 A CB -0.374 18.677 19.000 0.086 0.000 0.822 60 A HN 0.174 nan 8.150 nan 0.000 0.443 61 D N -0.549 119.834 120.400 -0.029 0.000 2.097 61 D HA -0.123 4.525 4.640 0.012 0.000 0.195 61 D C 2.238 178.495 176.300 -0.072 0.000 0.989 61 D CA 1.201 55.183 54.000 -0.030 0.000 0.827 61 D CB -0.322 40.468 40.800 -0.016 0.000 0.966 61 D HN 0.440 nan 8.370 nan 0.000 0.456 62 R N 0.066 120.519 120.500 -0.078 0.000 2.081 62 R HA -0.103 4.245 4.340 0.012 0.000 0.235 62 R C 2.291 178.450 176.300 -0.235 0.000 1.131 62 R CA 0.510 56.557 56.100 -0.088 0.000 0.960 62 R CB -0.416 29.887 30.300 0.005 0.000 0.856 62 R HN 0.104 nan 8.270 nan 0.000 0.436 63 L N 0.808 121.787 121.223 -0.408 0.000 2.131 63 L HA -0.090 4.257 4.340 0.012 0.000 0.210 63 L C 2.193 178.639 176.870 -0.706 0.000 1.092 63 L CA 1.712 56.087 54.840 -0.775 0.000 0.759 63 L CB -0.634 40.914 42.059 -0.851 0.000 0.903 63 L HN 0.150 nan 8.230 nan 0.000 0.435 64 A N -0.735 121.881 122.820 -0.340 0.000 1.877 64 A HA -0.099 4.228 4.320 0.012 0.000 0.216 64 A C 2.473 180.013 177.584 -0.072 0.000 1.186 64 A CA 1.706 53.664 52.037 -0.133 0.000 0.620 64 A CB -1.088 17.900 19.000 -0.020 0.000 0.822 64 A HN 0.506 nan 8.150 nan 0.000 0.443 65 A N -0.398 122.368 122.820 -0.090 0.000 1.883 65 A HA 0.055 4.383 4.320 0.012 0.000 0.217 65 A C 2.440 180.003 177.584 -0.034 0.000 1.186 65 A CA 2.127 54.138 52.037 -0.043 0.000 0.624 65 A CB -1.478 17.497 19.000 -0.042 0.000 0.822 65 A HN 0.763 nan 8.150 nan 0.000 0.444 66 G N -1.411 107.326 108.800 -0.105 0.000 2.418 66 G HA2 -0.184 3.784 3.960 0.012 0.000 0.217 66 G HA3 -0.184 3.784 3.960 0.012 0.000 0.217 66 G C 1.529 176.483 174.900 0.090 0.000 1.158 66 G CA 0.951 46.016 45.100 -0.058 0.000 0.771 66 G HN 0.521 nan 8.290 nan 0.000 0.545 67 F N 0.489 120.405 119.950 -0.057 0.000 2.075 67 F HA -0.142 4.392 4.527 0.012 0.000 0.297 67 F C 3.035 178.815 175.800 -0.033 0.000 1.113 67 F CA 1.274 59.243 58.000 -0.051 0.000 1.218 67 F CB -0.155 38.805 39.000 -0.067 0.000 0.984 67 F HN 0.189 nan 8.300 nan 0.000 0.472 68 Q N 1.182 121.089 119.800 0.178 0.000 2.077 68 Q HA -0.296 4.051 4.340 0.012 0.000 0.206 68 Q C 2.178 178.218 176.000 0.067 0.000 0.989 68 Q CA 2.003 57.860 55.803 0.091 0.000 0.853 68 Q CB -0.191 28.583 28.738 0.060 0.000 0.907 68 Q HN 0.273 nan 8.270 nan 0.000 0.418 69 K N -0.165 120.272 120.400 0.062 0.000 2.063 69 K HA -0.198 4.129 4.320 0.012 0.000 0.208 69 K C 2.059 178.691 176.600 0.053 0.000 1.048 69 K CA 1.280 57.595 56.287 0.047 0.000 0.928 69 K CB -0.200 32.323 32.500 0.038 0.000 0.713 69 K HN 0.237 nan 8.250 nan 0.000 0.442 70 L N -0.612 120.658 121.223 0.079 0.000 2.201 70 L HA -0.018 4.329 4.340 0.012 0.000 0.212 70 L C 1.191 178.085 176.870 0.039 0.000 1.105 70 L CA 2.215 57.097 54.840 0.070 0.000 0.775 70 L CB 0.149 42.271 42.059 0.105 0.000 0.913 70 L HN 0.507 nan 8.230 nan 0.000 0.440 71 G N -1.770 107.050 108.800 0.033 0.000 2.273 71 G HA2 -0.143 3.824 3.960 0.012 0.000 0.162 71 G HA3 -0.143 3.824 3.960 0.012 0.000 0.162 71 G C 0.273 175.168 174.900 -0.009 0.000 1.006 71 G CA -0.089 45.018 45.100 0.011 0.000 0.704 71 G HN 0.199 nan 8.290 nan 0.000 0.487 72 I N 1.958 122.518 120.570 -0.017 0.000 2.471 72 I HA 0.268 4.446 4.170 0.012 0.000 0.286 72 I C 0.781 176.886 176.117 -0.020 0.000 1.079 72 I CA 0.200 61.468 61.300 -0.054 0.000 1.398 72 I CB 0.892 38.814 38.000 -0.131 0.000 1.403 72 I HN 0.192 nan 8.210 nan 0.000 0.530 73 Q N 4.687 124.468 119.800 -0.030 0.000 2.333 73 Q HA 0.353 4.701 4.340 0.012 0.000 0.266 73 Q C -0.602 175.388 176.000 -0.018 0.000 1.053 73 Q CA -0.941 54.853 55.803 -0.015 0.000 0.890 73 Q CB 1.527 30.257 28.738 -0.015 0.000 1.337 73 Q HN 0.503 nan 8.270 nan 0.000 0.474 74 Q N 0.864 120.661 119.800 -0.006 0.000 2.311 74 Q HA -0.057 4.291 4.340 0.012 0.000 0.272 74 Q C -0.485 175.503 176.000 -0.020 0.000 1.012 74 Q CA 0.848 56.649 55.803 -0.003 0.000 0.891 74 Q CB 0.265 29.006 28.738 0.004 0.000 1.201 74 Q HN 0.593 nan 8.270 nan 0.000 0.391 75 K N 1.489 121.871 120.400 -0.030 0.000 3.573 75 K HA -0.136 4.191 4.320 0.012 0.000 0.280 75 K C -1.014 175.544 176.600 -0.070 0.000 1.257 75 K CA 0.960 57.218 56.287 -0.049 0.000 0.990 75 K CB -0.823 31.655 32.500 -0.035 0.000 1.297 75 K HN 0.724 nan 8.250 nan 0.000 0.488 76 D N 1.780 122.136 120.400 -0.073 0.000 2.390 76 D HA 0.106 4.753 4.640 0.012 0.000 0.249 76 D C 0.250 176.467 176.300 -0.137 0.000 1.144 76 D CA 0.243 54.186 54.000 -0.095 0.000 0.880 76 D CB 0.664 41.409 40.800 -0.092 0.000 1.182 76 D HN -0.007 nan 8.370 nan 0.000 0.451 77 R N 0.840 121.247 120.500 -0.155 0.000 2.390 77 R HA 0.485 4.833 4.340 0.012 0.000 0.291 77 R C -0.609 175.569 176.300 -0.203 0.000 1.070 77 R CA -0.453 55.524 56.100 -0.206 0.000 1.014 77 R CB 0.939 31.100 30.300 -0.232 0.000 1.007 77 R HN 0.116 nan 8.270 nan 0.000 0.466 78 V N 3.636 123.402 119.914 -0.246 0.000 2.487 78 V HA 0.297 4.425 4.120 0.012 0.000 0.298 78 V C -0.462 175.494 176.094 -0.230 0.000 1.028 78 V CA -0.985 61.172 62.300 -0.238 0.000 0.860 78 V CB 2.152 33.789 31.823 -0.310 0.000 0.991 78 V HN 0.441 nan 8.190 nan 0.000 0.427 79 V N 5.925 125.767 119.914 -0.121 0.000 2.427 79 V HA 0.241 4.369 4.120 0.012 0.000 0.268 79 V C 0.034 176.147 176.094 0.031 0.000 1.046 79 V CA -0.154 62.116 62.300 -0.050 0.000 0.970 79 V CB 1.462 33.293 31.823 0.013 0.000 1.001 79 V HN 0.627 nan 8.190 nan 0.000 0.476 80 V N 5.869 125.744 119.914 -0.064 0.000 2.311 80 V HA 0.379 4.506 4.120 0.012 0.000 0.275 80 V C 0.104 176.275 176.094 0.127 0.000 1.022 80 V CA -0.379 61.908 62.300 -0.023 0.000 0.830 80 V CB 1.222 32.936 31.823 -0.182 0.000 1.012 80 V HN 0.949 nan 8.190 nan 0.000 0.452 81 Q N 5.553 125.444 119.800 0.151 0.000 2.788 81 Q HA 0.564 4.911 4.340 0.012 0.000 0.261 81 Q C -1.437 174.541 176.000 -0.035 0.000 1.029 81 Q CA -0.292 55.602 55.803 0.152 0.000 0.848 81 Q CB 0.752 29.671 28.738 0.302 0.000 1.185 81 Q HN 0.753 nan 8.270 nan 0.000 0.482 82 L N 2.432 123.645 121.223 -0.016 0.000 2.322 82 L HA 0.709 5.057 4.340 0.012 0.000 0.269 82 L C -2.089 174.621 176.870 -0.265 0.000 1.012 82 L CA -2.188 52.576 54.840 -0.128 0.000 0.815 82 L CB 1.408 43.487 42.059 0.034 0.000 1.295 82 L HN 0.462 nan 8.230 nan 0.000 0.438 83 P HA 0.214 nan 4.420 nan 0.000 0.323 83 P C -1.077 175.958 177.300 -0.442 0.000 1.309 83 P CA -0.626 62.095 63.100 -0.632 0.000 0.739 83 P CB 0.401 31.444 31.700 -1.096 0.000 1.454 84 N N 0.126 118.588 118.700 -0.395 0.000 3.050 84 N HA 0.191 4.938 4.740 0.012 0.000 0.289 84 N C -0.200 175.229 175.510 -0.134 0.000 1.209 84 N CA 0.086 52.986 53.050 -0.249 0.000 1.154 84 N CB -1.185 37.211 38.487 -0.153 0.000 1.444 84 N HN 0.329 nan 8.380 nan 0.000 0.529 85 I N -3.126 117.382 120.570 -0.103 0.000 3.067 85 I HA 0.451 4.628 4.170 0.012 0.000 0.312 85 I C 0.926 177.073 176.117 0.050 0.000 1.073 85 I CA -1.035 60.236 61.300 -0.049 0.000 1.016 85 I CB 1.957 39.921 38.000 -0.061 0.000 1.227 85 I HN -0.156 nan 8.210 nan 0.000 0.456 86 K N 0.820 121.149 120.400 -0.118 0.000 2.057 86 K HA -0.121 4.206 4.320 0.012 0.000 0.207 86 K C 1.538 178.188 176.600 0.084 0.000 1.049 86 K CA 1.791 57.904 56.287 -0.290 0.000 0.931 86 K CB -0.178 31.520 32.500 -1.336 0.000 0.714 86 K HN 0.590 nan 8.250 nan 0.000 0.440 87 E N 0.675 120.952 120.200 0.128 0.000 2.147 87 E HA -0.219 4.138 4.350 0.012 0.000 0.199 87 E C 1.550 178.316 176.600 0.277 0.000 1.005 87 E CA 1.129 57.707 56.400 0.297 0.000 0.810 87 E CB -0.412 29.407 29.700 0.199 0.000 0.736 87 E HN 0.291 nan 8.360 nan 0.000 0.460 88 F N 0.120 120.092 119.950 0.036 0.000 2.087 88 F HA -0.290 4.244 4.527 0.012 0.000 0.299 88 F C 1.678 177.400 175.800 -0.129 0.000 1.100 88 F CA 1.574 59.495 58.000 -0.132 0.000 1.226 88 F CB -0.310 38.476 39.000 -0.357 0.000 0.983 88 F HN -0.002 nan 8.300 nan 0.000 0.479 89 F N 1.141 121.264 119.950 0.289 0.000 2.084 89 F HA -0.161 4.373 4.527 0.012 0.000 0.296 89 F C 2.717 178.703 175.800 0.311 0.000 1.111 89 F CA 1.667 59.849 58.000 0.302 0.000 1.224 89 F CB -1.269 37.976 39.000 0.408 0.000 0.991 89 F HN 0.175 nan 8.300 nan 0.000 0.471 90 E N 0.405 120.908 120.200 0.505 0.000 2.153 90 E HA -0.141 4.216 4.350 0.012 0.000 0.194 90 E C 2.029 178.713 176.600 0.140 0.000 0.988 90 E CA 1.557 58.148 56.400 0.319 0.000 0.811 90 E CB -0.681 29.199 29.700 0.301 0.000 0.746 90 E HN 0.265 nan 8.360 nan 0.000 0.466 91 V N 2.826 122.785 119.914 0.074 0.000 2.270 91 V HA -0.245 3.882 4.120 0.012 0.000 0.245 91 V C 2.666 178.668 176.094 -0.153 0.000 1.043 91 V CA 1.973 64.275 62.300 0.003 0.000 1.014 91 V CB -0.675 31.142 31.823 -0.010 0.000 0.645 91 V HN 0.520 nan 8.190 nan 0.000 0.447 92 I N -2.642 117.668 120.570 -0.433 0.000 2.315 92 I HA -0.189 3.989 4.170 0.012 0.000 0.248 92 I C 2.395 177.942 176.117 -0.950 0.000 1.117 92 I CA 1.999 62.791 61.300 -0.847 0.000 1.404 92 I CB -0.712 36.622 38.000 -1.110 0.000 1.071 92 I HN 0.173 nan 8.210 nan 0.000 0.419 93 F N 1.967 121.725 119.950 -0.319 0.000 2.365 93 F HA 0.029 4.563 4.527 0.012 0.000 0.300 93 F C 2.756 178.597 175.800 0.069 0.000 1.090 93 F CA 1.251 59.291 58.000 0.067 0.000 1.408 93 F CB -0.301 38.833 39.000 0.223 0.000 1.060 93 F HN 0.130 nan 8.300 nan 0.000 0.534 94 A N 0.012 122.903 122.820 0.118 0.000 1.897 94 A HA -0.067 4.260 4.320 0.012 0.000 0.215 94 A C 2.149 179.805 177.584 0.120 0.000 1.181 94 A CA 1.046 53.132 52.037 0.081 0.000 0.620 94 A CB -0.914 18.045 19.000 -0.068 0.000 0.821 94 A HN 0.348 nan 8.150 nan 0.000 0.443 95 L N -1.584 119.655 121.223 0.026 0.000 2.131 95 L HA -0.147 4.200 4.340 0.012 0.000 0.210 95 L C 2.456 179.354 176.870 0.045 0.000 1.092 95 L CA 1.126 55.948 54.840 -0.030 0.000 0.759 95 L CB -0.530 41.374 42.059 -0.259 0.000 0.903 95 L HN 0.454 nan 8.230 nan 0.000 0.435 96 F N -0.061 119.920 119.950 0.051 0.000 2.134 96 F HA -0.176 4.358 4.527 0.013 0.000 0.299 96 F C 2.671 178.571 175.800 0.168 0.000 1.097 96 F CA 0.548 58.626 58.000 0.130 0.000 1.264 96 F CB -0.121 38.973 39.000 0.157 0.000 1.001 96 F HN 0.004 nan 8.300 nan 0.000 0.479 97 R N -0.120 120.583 120.500 0.337 0.000 2.189 97 R HA -0.064 4.284 4.340 0.012 0.000 0.218 97 R C 1.668 178.053 176.300 0.143 0.000 1.074 97 R CA 0.663 56.892 56.100 0.214 0.000 0.991 97 R CB -0.438 29.969 30.300 0.178 0.000 0.883 97 R HN 0.316 nan 8.270 nan 0.000 0.457 98 L N -0.139 121.169 121.223 0.142 0.000 2.591 98 L HA 0.179 4.526 4.340 0.012 0.000 0.228 98 L C 1.156 178.076 176.870 0.083 0.000 1.133 98 L CA 0.746 55.645 54.840 0.098 0.000 0.880 98 L CB 0.214 42.334 42.059 0.102 0.000 1.033 98 L HN 0.415 nan 8.230 nan 0.000 0.450 99 G N -0.746 108.129 108.800 0.126 0.000 2.175 99 G HA2 -0.324 3.644 3.960 0.012 0.000 0.265 99 G HA3 -0.324 3.644 3.960 0.012 0.000 0.265 99 G C 0.561 175.503 174.900 0.071 0.000 0.979 99 G CA 0.278 45.447 45.100 0.115 0.000 0.663 99 G HN 0.657 nan 8.290 nan 0.000 0.533 100 A N -0.410 122.438 122.820 0.046 0.000 2.388 100 A HA 0.700 5.028 4.320 0.012 0.000 0.257 100 A C 0.051 177.599 177.584 -0.061 0.000 1.095 100 A CA -0.044 51.971 52.037 -0.036 0.000 0.791 100 A CB 0.543 19.496 19.000 -0.078 0.000 1.029 100 A HN 0.769 nan 8.150 nan 0.000 0.489 101 L N 4.107 125.255 121.223 -0.126 0.000 2.265 101 L HA 0.418 4.766 4.340 0.012 0.000 0.289 101 L C -2.208 174.491 176.870 -0.285 0.000 1.033 101 L CA -1.497 53.243 54.840 -0.166 0.000 0.814 101 L CB 1.180 43.127 42.059 -0.186 0.000 1.203 101 L HN 0.400 nan 8.230 nan 0.000 0.423 102 P HA 0.247 nan 4.420 nan 0.000 0.274 102 P C -0.996 175.891 177.300 -0.689 0.000 1.231 102 P CA -0.335 62.365 63.100 -0.666 0.000 0.790 102 P CB 1.038 32.082 31.700 -1.094 0.000 0.951 103 V N 3.477 123.009 119.914 -0.637 0.000 2.325 103 V HA 0.272 4.400 4.120 0.012 0.000 0.280 103 V C -0.302 175.534 176.094 -0.430 0.000 1.016 103 V CA -0.347 61.665 62.300 -0.481 0.000 0.818 103 V CB 0.075 31.684 31.823 -0.357 0.000 1.019 103 V HN 0.426 nan 8.190 nan 0.000 0.434 104 F N 3.816 123.667 119.950 -0.166 0.000 2.604 104 F HA 0.420 4.955 4.527 0.013 0.000 0.337 104 F C 1.256 177.063 175.800 0.011 0.000 1.294 104 F CA 0.051 57.997 58.000 -0.090 0.000 1.066 104 F CB 0.177 39.092 39.000 -0.143 0.000 1.391 104 F HN 0.571 nan 8.300 nan 0.000 0.652 105 A N 3.169 126.142 122.820 0.255 0.000 2.287 105 A HA 0.681 5.009 4.320 0.012 0.000 0.273 105 A C -0.575 177.264 177.584 0.426 0.000 1.091 105 A CA -0.534 51.800 52.037 0.495 0.000 0.817 105 A CB 0.641 20.012 19.000 0.618 0.000 1.069 105 A HN 0.494 nan 8.150 nan 0.000 0.492 106 L N 1.479 122.950 121.223 0.413 0.000 2.344 106 L HA 0.464 4.811 4.340 0.012 0.000 0.272 106 L C -1.300 175.591 176.870 0.035 0.000 1.035 106 L CA -1.574 53.292 54.840 0.043 0.000 0.807 106 L CB 1.351 43.305 42.059 -0.176 0.000 1.237 106 L HN 0.506 nan 8.230 nan 0.000 0.442 107 P HA -0.125 nan 4.420 nan 0.000 0.229 107 P C 0.633 178.067 177.300 0.224 0.000 1.150 107 P CA 0.959 64.157 63.100 0.164 0.000 0.765 107 P CB 0.184 31.937 31.700 0.088 0.000 0.783 108 S N -2.953 112.750 115.700 0.004 0.000 2.575 108 S HA 0.031 4.509 4.470 0.012 0.000 0.215 108 S C 0.589 175.147 174.600 -0.069 0.000 0.966 108 S CA -0.382 57.778 58.200 -0.066 0.000 0.911 108 S CB -1.058 62.079 63.200 -0.105 0.000 0.780 108 S HN 0.301 nan 8.310 nan 0.000 0.514 109 H N 1.463 120.594 119.070 0.102 0.000 2.582 109 H HA 0.468 5.032 4.556 0.012 0.000 0.345 109 H C 0.675 176.022 175.328 0.031 0.000 1.104 109 H CA -0.793 55.292 56.048 0.062 0.000 1.390 109 H CB 0.676 30.514 29.762 0.127 0.000 1.461 109 H HN 0.018 nan 8.280 nan 0.000 0.551 110 R N 0.398 120.959 120.500 0.102 0.000 3.067 110 R HA 0.131 4.478 4.340 0.012 0.000 0.222 110 R C 1.703 178.031 176.300 0.045 0.000 1.551 110 R CA -0.056 56.075 56.100 0.052 0.000 1.034 110 R CB -0.070 30.218 30.300 -0.020 0.000 1.889 110 R HN 0.745 nan 8.270 nan 0.000 0.526 111 S N -0.194 115.540 115.700 0.056 0.000 2.359 111 S HA -0.214 4.264 4.470 0.012 0.000 0.223 111 S C 2.037 176.611 174.600 -0.043 0.000 1.039 111 S CA 2.114 60.331 58.200 0.028 0.000 1.042 111 S CB -0.563 62.666 63.200 0.047 0.000 0.915 111 S HN 0.558 nan 8.310 nan 0.000 0.439 112 S N 1.744 117.411 115.700 -0.056 0.000 2.370 112 S HA -0.201 4.276 4.470 0.012 0.000 0.226 112 S C 1.908 176.404 174.600 -0.172 0.000 1.033 112 S CA 1.711 59.856 58.200 -0.091 0.000 1.011 112 S CB -0.613 62.536 63.200 -0.085 0.000 0.852 112 S HN 0.739 nan 8.310 nan 0.000 0.457 113 E N 0.066 120.111 120.200 -0.258 0.000 2.112 113 E HA 0.013 4.370 4.350 0.012 0.000 0.190 113 E C 2.067 178.144 176.600 -0.871 0.000 0.979 113 E CA 0.884 56.939 56.400 -0.574 0.000 0.814 113 E CB -0.065 29.283 29.700 -0.587 0.000 0.762 113 E HN 0.422 nan 8.360 nan 0.000 0.460 114 I N 1.201 121.495 120.570 -0.461 0.000 2.286 114 I HA -0.179 3.999 4.170 0.012 0.000 0.245 114 I C 2.164 178.124 176.117 -0.262 0.000 1.104 114 I CA 1.372 62.464 61.300 -0.347 0.000 1.397 114 I CB -1.348 36.533 38.000 -0.198 0.000 1.072 114 I HN 0.117 nan 8.210 nan 0.000 0.417 115 T N 0.699 115.146 114.554 -0.179 0.000 2.684 115 T HA -0.265 4.092 4.350 0.012 0.000 0.267 115 T C 1.870 176.550 174.700 -0.033 0.000 1.036 115 T CA 1.741 63.784 62.100 -0.095 0.000 1.148 115 T CB -0.703 68.138 68.868 -0.045 0.000 0.863 115 T HN 0.315 nan 8.240 nan 0.000 0.436 116 Y N 1.411 121.616 120.300 -0.158 0.000 2.097 116 Y HA -0.157 4.400 4.550 0.012 0.000 0.282 116 Y C 1.948 177.946 175.900 0.164 0.000 1.152 116 Y CA 0.952 59.018 58.100 -0.057 0.000 1.136 116 Y CB -0.868 37.492 38.460 -0.166 0.000 0.975 116 Y HN 0.296 nan 8.280 nan 0.000 0.498 117 F N -0.792 119.070 119.950 -0.147 0.000 2.069 117 F HA -0.348 4.186 4.527 0.013 0.000 0.298 117 F C 2.678 178.367 175.800 -0.184 0.000 1.113 117 F CA 0.950 58.837 58.000 -0.189 0.000 1.214 117 F CB -0.900 38.036 39.000 -0.106 0.000 0.978 117 F HN 0.155 nan 8.300 nan 0.000 0.474 118 C N -0.211 119.101 119.300 0.020 0.000 2.425 118 C HA -0.160 4.307 4.460 0.012 0.000 0.277 118 C C 2.568 177.530 174.990 -0.046 0.000 1.280 118 C CA 1.010 59.989 59.018 -0.065 0.000 1.744 118 C CB -1.056 26.600 27.740 -0.139 0.000 1.989 118 C HN 0.503 nan 8.230 nan 0.000 0.491 119 E N 0.172 120.356 120.200 -0.028 0.000 2.006 119 E HA -0.204 4.153 4.350 0.012 0.000 0.192 119 E C 1.931 178.547 176.600 0.026 0.000 0.993 119 E CA 1.204 57.605 56.400 0.001 0.000 0.808 119 E CB -0.337 29.380 29.700 0.028 0.000 0.764 119 E HN 0.494 nan 8.360 nan 0.000 0.449 120 F N 1.023 120.843 119.950 -0.217 0.000 2.120 120 F HA -0.182 4.352 4.527 0.012 0.000 0.300 120 F C 1.869 177.638 175.800 -0.052 0.000 1.095 120 F CA 1.776 59.647 58.000 -0.216 0.000 1.249 120 F CB -0.509 38.148 39.000 -0.572 0.000 0.995 120 F HN 0.108 nan 8.300 nan 0.000 0.480 121 A N -0.592 122.142 122.820 -0.143 0.000 2.251 121 A HA 0.124 4.452 4.320 0.012 0.000 0.209 121 A C 0.914 178.426 177.584 -0.120 0.000 1.187 121 A CA 0.560 52.486 52.037 -0.185 0.000 0.823 121 A CB -0.668 18.202 19.000 -0.216 0.000 0.846 121 A HN 0.513 nan 8.150 nan 0.000 0.486 122 E N -1.278 118.872 120.200 -0.084 0.000 2.440 122 E HA -0.222 4.136 4.350 0.012 0.000 0.246 122 E C 0.357 176.913 176.600 -0.073 0.000 1.165 122 E CA 0.016 56.379 56.400 -0.062 0.000 0.726 122 E CB -2.105 27.563 29.700 -0.053 0.000 1.271 122 E HN 0.863 nan 8.360 nan 0.000 0.397 123 A N 0.304 123.072 122.820 -0.087 0.000 2.587 123 A HA 0.250 4.578 4.320 0.012 0.000 0.235 123 A C 1.349 178.885 177.584 -0.079 0.000 1.044 123 A CA 1.053 53.031 52.037 -0.099 0.000 0.754 123 A CB 0.350 19.289 19.000 -0.103 0.000 0.968 123 A HN 0.599 nan 8.150 nan 0.000 0.509 124 A N 1.695 124.460 122.820 -0.092 0.000 2.308 124 A HA 0.606 4.934 4.320 0.012 0.000 0.217 124 A C 0.846 178.379 177.584 -0.085 0.000 1.216 124 A CA 1.024 53.014 52.037 -0.078 0.000 0.864 124 A CB -0.325 18.623 19.000 -0.086 0.000 0.902 124 A HN 2.393 nan 8.150 nan 0.000 0.499 125 A N -1.232 121.533 122.820 -0.093 0.000 2.599 125 A HA 0.584 4.911 4.320 0.012 0.000 0.294 125 A C -1.551 176.031 177.584 -0.003 0.000 1.055 125 A CA -0.334 51.653 52.037 -0.083 0.000 0.683 125 A CB 0.502 19.382 19.000 -0.200 0.000 1.278 125 A HN 0.666 nan 8.150 nan 0.000 0.412 126 Y N 1.636 121.849 120.300 -0.145 0.000 2.329 126 Y HA 0.672 5.230 4.550 0.012 0.000 0.328 126 Y C -1.296 174.527 175.900 -0.128 0.000 0.992 126 Y CA -0.969 57.059 58.100 -0.121 0.000 1.151 126 Y CB 1.140 39.539 38.460 -0.102 0.000 1.150 126 Y HN 0.602 nan 8.280 nan 0.000 0.450 127 I N 8.573 129.110 120.570 -0.055 0.000 2.339 127 I HA 0.438 4.616 4.170 0.012 0.000 0.290 127 I C -0.324 175.638 176.117 -0.258 0.000 0.994 127 I CA -0.581 60.612 61.300 -0.178 0.000 1.191 127 I CB 1.217 39.157 38.000 -0.099 0.000 1.343 127 I HN 0.538 nan 8.210 nan 0.000 0.458 128 I N 4.910 125.280 120.570 -0.335 0.000 3.343 128 I HA 0.780 4.957 4.170 0.012 0.000 0.315 128 I C -2.967 173.033 176.117 -0.194 0.000 1.153 128 I CA -2.386 58.725 61.300 -0.315 0.000 0.952 128 I CB 2.470 40.209 38.000 -0.435 0.000 1.287 128 I HN 0.158 nan 8.210 nan 0.000 0.472 129 P HA 0.303 nan 4.420 nan 0.000 0.287 129 P C -0.946 176.370 177.300 0.026 0.000 1.290 129 P CA -0.245 62.803 63.100 -0.087 0.000 0.889 129 P CB 1.864 33.480 31.700 -0.140 0.000 1.190 130 D N 0.361 120.805 120.400 0.074 0.000 2.084 130 D HA 0.083 4.731 4.640 0.012 0.000 0.196 130 D C 0.465 176.870 176.300 0.175 0.000 0.985 130 D CA 1.018 55.083 54.000 0.109 0.000 0.826 130 D CB -0.536 40.317 40.800 0.089 0.000 0.978 130 D HN 0.546 nan 8.370 nan 0.000 0.456 131 A N -1.687 121.260 122.820 0.212 0.000 2.574 131 A HA 0.592 4.920 4.320 0.012 0.000 0.297 131 A C -2.020 175.800 177.584 0.393 0.000 1.062 131 A CA -0.852 51.366 52.037 0.302 0.000 0.686 131 A CB 1.393 20.477 19.000 0.141 0.000 1.285 131 A HN 0.222 nan 8.150 nan 0.000 0.403 132 Y N 1.344 121.874 120.300 0.384 0.000 2.513 132 Y HA 0.497 5.054 4.550 0.012 0.000 0.340 132 Y C 0.608 176.684 175.900 0.294 0.000 1.055 132 Y CA 0.021 58.299 58.100 0.296 0.000 1.020 132 Y CB 2.075 40.693 38.460 0.263 0.000 1.301 132 Y HN 1.647 nan 8.280 nan 0.000 0.453 133 S N 3.782 119.061 115.700 -0.701 0.000 3.486 133 S HA -0.181 4.296 4.470 0.012 0.000 0.371 133 S C 1.100 175.591 174.600 -0.181 0.000 1.001 133 S CA 2.226 60.068 58.200 -0.597 0.000 1.164 133 S CB -1.768 60.844 63.200 -0.979 0.000 0.911 133 S HN 2.557 nan 8.310 nan 0.000 0.472 134 G N -0.579 108.187 108.800 -0.056 0.000 2.148 134 G HA2 -0.300 3.667 3.960 0.012 0.000 0.254 134 G HA3 -0.300 3.667 3.960 0.012 0.000 0.254 134 G C -0.139 174.810 174.900 0.081 0.000 0.981 134 G CA 0.379 45.484 45.100 0.009 0.000 0.670 134 G HN 1.320 nan 8.290 nan 0.000 0.528 135 F N 1.425 121.336 119.950 -0.064 0.000 2.482 135 F HA 0.625 5.159 4.527 0.013 0.000 0.331 135 F C -0.468 175.248 175.800 -0.140 0.000 1.115 135 F CA -2.050 55.858 58.000 -0.153 0.000 0.955 135 F CB 1.819 40.643 39.000 -0.293 0.000 1.136 135 F HN -0.030 nan 8.300 nan 0.000 0.452 136 D N 5.043 124.903 120.400 -0.900 0.000 2.380 136 D HA 0.068 4.716 4.640 0.012 0.000 0.230 136 D C 0.323 176.096 176.300 -0.878 0.000 1.154 136 D CA 0.157 53.803 54.000 -0.590 0.000 0.859 136 D CB 0.492 41.077 40.800 -0.358 0.000 1.045 136 D HN 0.573 nan 8.370 nan 0.000 0.495 137 Y N 2.630 122.742 120.300 -0.314 0.000 2.457 137 Y HA -0.038 4.519 4.550 0.012 0.000 0.292 137 Y C 2.129 177.970 175.900 -0.098 0.000 1.125 137 Y CA 0.535 58.562 58.100 -0.122 0.000 1.254 137 Y CB 0.189 38.677 38.460 0.047 0.000 1.012 137 Y HN 0.317 nan 8.280 nan 0.000 0.555 138 R N -0.231 120.297 120.500 0.046 0.000 2.115 138 R HA -0.113 4.234 4.340 0.012 0.000 0.230 138 R C 2.417 178.799 176.300 0.136 0.000 1.111 138 R CA 1.332 57.499 56.100 0.112 0.000 0.976 138 R CB -0.692 29.767 30.300 0.265 0.000 0.870 138 R HN 0.326 nan 8.270 nan 0.000 0.445 139 S N 0.777 116.479 115.700 0.004 0.000 2.406 139 S HA -0.064 4.413 4.470 0.012 0.000 0.228 139 S C 1.893 176.509 174.600 0.026 0.000 1.020 139 S CA 0.791 58.991 58.200 -0.000 0.000 0.965 139 S CB -0.227 62.914 63.200 -0.099 0.000 0.798 139 S HN 0.263 nan 8.310 nan 0.000 0.488 140 L N 2.099 123.323 121.223 0.002 0.000 2.109 140 L HA 0.313 4.661 4.340 0.012 0.000 0.207 140 L C 2.541 179.531 176.870 0.201 0.000 1.086 140 L CA 1.582 56.511 54.840 0.148 0.000 0.760 140 L CB -1.317 40.915 42.059 0.289 0.000 0.910 140 L HN 0.319 nan 8.230 nan 0.000 0.437 141 A N -0.156 122.772 122.820 0.180 0.000 1.930 141 A HA -0.173 4.154 4.320 0.012 0.000 0.217 141 A C 2.411 180.100 177.584 0.174 0.000 1.175 141 A CA 1.576 53.718 52.037 0.175 0.000 0.627 141 A CB -0.507 18.367 19.000 -0.209 0.000 0.815 141 A HN 0.523 nan 8.150 nan 0.000 0.443 142 R N -0.468 120.162 120.500 0.217 0.000 2.092 142 R HA -0.131 4.216 4.340 0.012 0.000 0.231 142 R C 2.363 178.749 176.300 0.144 0.000 1.119 142 R CA 1.545 57.782 56.100 0.228 0.000 0.970 142 R CB -0.328 30.093 30.300 0.201 0.000 0.864 142 R HN 0.699 nan 8.270 nan 0.000 0.440 143 Q N 0.118 119.990 119.800 0.120 0.000 2.170 143 Q HA -0.101 4.247 4.340 0.012 0.000 0.203 143 Q C 2.171 178.219 176.000 0.078 0.000 0.976 143 Q CA 1.248 57.105 55.803 0.090 0.000 0.858 143 Q CB 0.002 28.793 28.738 0.088 0.000 0.907 143 Q HN 0.167 nan 8.270 nan 0.000 0.433 144 V N 1.243 121.212 119.914 0.093 0.000 2.307 144 V HA -0.258 3.869 4.120 0.012 0.000 0.245 144 V C 2.216 178.340 176.094 0.050 0.000 1.045 144 V CA 1.760 64.090 62.300 0.049 0.000 1.024 144 V CB -0.535 31.303 31.823 0.024 0.000 0.651 144 V HN 0.371 nan 8.190 nan 0.000 0.449 145 Q N 0.463 120.316 119.800 0.088 0.000 2.084 145 Q HA -0.197 4.150 4.340 0.012 0.000 0.202 145 Q C 2.517 178.558 176.000 0.068 0.000 0.978 145 Q CA 2.112 57.968 55.803 0.088 0.000 0.844 145 Q CB -0.391 28.431 28.738 0.139 0.000 0.898 145 Q HN 0.814 nan 8.270 nan 0.000 0.426 146 S N 1.184 116.925 115.700 0.069 0.000 2.383 146 S HA -0.146 4.332 4.470 0.012 0.000 0.229 146 S C 1.633 176.256 174.600 0.038 0.000 1.030 146 S CA 1.087 59.318 58.200 0.051 0.000 1.002 146 S CB -0.188 63.042 63.200 0.049 0.000 0.829 146 S HN 0.256 nan 8.310 nan 0.000 0.467 147 K N 0.192 120.612 120.400 0.034 0.000 2.444 147 K HA 0.339 4.666 4.320 0.012 0.000 0.193 147 K C -0.347 176.264 176.600 0.018 0.000 1.024 147 K CA 0.091 56.392 56.287 0.023 0.000 1.077 147 K CB 0.147 32.657 32.500 0.017 0.000 0.833 147 K HN 0.294 nan 8.250 nan 0.000 0.517 148 L N 0.671 121.907 121.223 0.022 0.000 2.460 148 L HA 0.142 4.489 4.340 0.012 0.000 0.275 148 L C -2.291 174.594 176.870 0.025 0.000 1.448 148 L CA -0.916 53.933 54.840 0.016 0.000 0.679 148 L CB 1.275 43.333 42.059 -0.002 0.000 0.945 148 L HN -0.189 nan 8.230 nan 0.000 0.517 149 P HA -0.237 nan 4.420 nan 0.000 0.217 149 P C 1.247 178.567 177.300 0.034 0.000 1.148 149 P CA 2.166 65.289 63.100 0.039 0.000 0.834 149 P CB -0.101 31.618 31.700 0.033 0.000 0.783 150 T N -1.528 113.040 114.554 0.023 0.000 2.759 150 T HA -0.159 4.198 4.350 0.012 0.000 0.269 150 T C 1.124 175.835 174.700 0.018 0.000 1.042 150 T CA 0.217 62.328 62.100 0.017 0.000 1.140 150 T CB -1.334 67.539 68.868 0.009 0.000 0.864 150 T HN 0.006 nan 8.240 nan 0.000 0.455 151 L N 2.226 123.460 121.223 0.018 0.000 2.698 151 L HA 0.184 4.532 4.340 0.012 0.000 0.272 151 L C 0.918 177.816 176.870 0.046 0.000 1.154 151 L CA 0.377 55.228 54.840 0.020 0.000 0.964 151 L CB -0.181 41.886 42.059 0.012 0.000 1.272 151 L HN 0.092 nan 8.230 nan 0.000 0.483 152 K N 3.002 123.425 120.400 0.039 0.000 2.355 152 K HA 0.255 4.582 4.320 0.012 0.000 0.198 152 K C -0.215 176.426 176.600 0.067 0.000 1.039 152 K CA -0.027 56.295 56.287 0.058 0.000 1.075 152 K CB 0.521 33.047 32.500 0.043 0.000 0.870 152 K HN 0.598 nan 8.250 nan 0.000 0.540 153 N N 1.923 120.648 118.700 0.042 0.000 2.898 153 N HA 0.178 4.925 4.740 0.012 0.000 0.245 153 N C -0.945 174.573 175.510 0.014 0.000 1.185 153 N CA -0.143 52.926 53.050 0.031 0.000 0.879 153 N CB 0.928 39.406 38.487 -0.016 0.000 1.157 153 N HN -0.027 nan 8.380 nan 0.000 0.503 154 I N 2.821 123.405 120.570 0.023 0.000 2.308 154 I HA 0.314 4.491 4.170 0.012 0.000 0.293 154 I C 0.720 176.779 176.117 -0.097 0.000 1.078 154 I CA -0.392 60.826 61.300 -0.137 0.000 1.292 154 I CB 0.179 37.875 38.000 -0.508 0.000 1.423 154 I HN 0.157 nan 8.210 nan 0.000 0.493 155 I N 6.721 127.225 120.570 -0.110 0.000 2.385 155 I HA 0.370 4.547 4.170 0.012 0.000 0.294 155 I C -0.202 175.874 176.117 -0.068 0.000 0.988 155 I CA -0.691 60.594 61.300 -0.024 0.000 1.265 155 I CB 1.919 39.928 38.000 0.015 0.000 1.388 155 I HN 0.127 nan 8.210 nan 0.000 0.480 156 V N 5.563 125.488 119.914 0.017 0.000 2.443 156 V HA 0.390 4.518 4.120 0.012 0.000 0.293 156 V C 0.274 176.399 176.094 0.051 0.000 1.021 156 V CA -0.767 61.537 62.300 0.008 0.000 0.848 156 V CB 1.623 33.481 31.823 0.059 0.000 0.998 156 V HN 0.837 nan 8.190 nan 0.000 0.424 157 A N 4.188 127.028 122.820 0.034 0.000 2.666 157 A HA 0.756 5.083 4.320 0.012 0.000 0.301 157 A C 0.940 178.558 177.584 0.057 0.000 1.470 157 A CA 0.855 52.931 52.037 0.064 0.000 1.159 157 A CB -0.653 18.381 19.000 0.058 0.000 1.116 157 A HN 1.765 nan 8.150 nan 0.000 0.548 158 G N 1.129 109.971 108.800 0.070 0.000 2.247 158 G HA2 0.117 4.085 3.960 0.012 0.000 0.229 158 G HA3 0.117 4.085 3.960 0.012 0.000 0.229 158 G C -0.838 174.104 174.900 0.070 0.000 1.345 158 G CA -0.668 44.472 45.100 0.066 0.000 1.100 158 G HN 0.476 nan 8.290 nan 0.000 0.473 159 E N 1.480 121.720 120.200 0.067 0.000 1.858 159 E HA 0.591 4.949 4.350 0.012 0.000 0.267 159 E C 1.401 178.053 176.600 0.086 0.000 1.215 159 E CA 0.852 57.291 56.400 0.064 0.000 0.952 159 E CB 0.466 30.197 29.700 0.051 0.000 1.058 159 E HN 0.976 nan 8.360 nan 0.000 0.407 160 A N 4.018 126.897 122.820 0.098 0.000 2.032 160 A HA -0.246 4.081 4.320 0.012 0.000 0.221 160 A C 1.118 178.781 177.584 0.132 0.000 1.165 160 A CA 1.695 53.822 52.037 0.149 0.000 0.645 160 A CB -0.308 18.776 19.000 0.140 0.000 0.807 160 A HN 0.834 nan 8.150 nan 0.000 0.453 161 E N -2.150 118.079 120.200 0.049 0.000 3.211 161 E HA -0.311 4.046 4.350 0.012 0.000 0.393 161 E C 1.083 177.619 176.600 -0.107 0.000 1.515 161 E CA 1.467 57.852 56.400 -0.025 0.000 1.385 161 E CB -1.191 28.491 29.700 -0.029 0.000 1.616 161 E HN 0.829 nan 8.360 nan 0.000 0.489 162 E N 1.849 121.870 120.200 -0.297 0.000 2.489 162 E HA 0.056 4.414 4.350 0.012 0.000 0.193 162 E C 0.653 176.992 176.600 -0.436 0.000 1.057 162 E CA 0.322 56.489 56.400 -0.389 0.000 0.866 162 E CB 0.043 29.438 29.700 -0.509 0.000 0.916 162 E HN 0.185 nan 8.360 nan 0.000 0.500 163 F N 0.846 120.806 119.950 0.017 0.000 2.294 163 F HA 0.356 4.891 4.527 0.013 0.000 0.319 163 F C 0.815 176.630 175.800 0.024 0.000 1.107 163 F CA -1.251 56.761 58.000 0.019 0.000 1.094 163 F CB 0.603 39.609 39.000 0.010 0.000 1.508 163 F HN -0.226 nan 8.300 nan 0.000 0.506 164 L N 2.417 123.809 121.223 0.282 0.000 2.295 164 L HA 0.288 4.636 4.340 0.012 0.000 0.288 164 L C -2.455 174.503 176.870 0.145 0.000 1.079 164 L CA -1.843 53.096 54.840 0.165 0.000 0.830 164 L CB 0.224 42.365 42.059 0.138 0.000 1.200 164 L HN 0.090 nan 8.230 nan 0.000 0.438 165 P HA -0.042 nan 4.420 nan 0.000 0.264 165 P C 0.642 178.019 177.300 0.128 0.000 1.229 165 P CA -0.192 62.977 63.100 0.115 0.000 0.780 165 P CB 0.800 32.556 31.700 0.094 0.000 0.808 166 L N 5.890 127.194 121.223 0.136 0.000 2.137 166 L HA -0.237 4.111 4.340 0.012 0.000 0.213 166 L C 1.963 178.954 176.870 0.201 0.000 1.085 166 L CA 1.985 56.923 54.840 0.164 0.000 0.760 166 L CB -0.957 41.200 42.059 0.163 0.000 0.893 166 L HN 0.415 nan 8.230 nan 0.000 0.434 167 E N -1.985 118.336 120.200 0.200 0.000 2.265 167 E HA -0.207 4.150 4.350 0.012 0.000 0.196 167 E C 0.733 177.472 176.600 0.231 0.000 0.996 167 E CA 1.320 57.850 56.400 0.218 0.000 0.832 167 E CB -0.435 29.317 29.700 0.086 0.000 0.756 167 E HN 0.547 nan 8.360 nan 0.000 0.491 168 D N 0.553 121.050 120.400 0.162 0.000 2.342 168 D HA 0.110 4.758 4.640 0.012 0.000 0.221 168 D C 1.083 177.447 176.300 0.107 0.000 1.101 168 D CA 0.149 54.220 54.000 0.118 0.000 0.837 168 D CB 0.445 41.293 40.800 0.080 0.000 0.938 168 D HN 0.287 nan 8.370 nan 0.000 0.508 169 L N 0.235 121.520 121.223 0.102 0.000 2.628 169 L HA 0.104 4.452 4.340 0.012 0.000 0.229 169 L C -0.128 176.628 176.870 -0.190 0.000 1.137 169 L CA 0.037 54.856 54.840 -0.035 0.000 0.909 169 L CB -0.089 41.934 42.059 -0.060 0.000 1.137 169 L HN -0.128 nan 8.230 nan 0.000 0.470 170 H N -0.652 118.362 119.070 -0.094 0.000 2.552 170 H HA 0.467 5.030 4.556 0.012 0.000 0.311 170 H C 0.082 175.367 175.328 -0.071 0.000 1.071 170 H CA 0.164 56.147 56.048 -0.108 0.000 1.307 170 H CB 1.453 31.160 29.762 -0.091 0.000 1.416 170 H HN -0.162 nan 8.280 nan 0.000 0.464 171 T N 1.385 115.949 114.554 0.017 0.000 2.671 171 T HA 0.198 4.555 4.350 0.012 0.000 0.300 171 T C -0.812 173.884 174.700 -0.006 0.000 1.238 171 T CA -0.915 61.191 62.100 0.010 0.000 1.020 171 T CB 1.029 69.898 68.868 0.002 0.000 1.503 171 T HN 0.554 nan 8.240 nan 0.000 0.497 172 E N 2.509 122.706 120.200 -0.005 0.000 2.694 172 E HA 0.195 4.553 4.350 0.012 0.000 0.250 172 E C -2.315 174.278 176.600 -0.013 0.000 0.963 172 E CA -0.765 55.630 56.400 -0.008 0.000 0.949 172 E CB 0.330 30.027 29.700 -0.005 0.000 0.911 172 E HN 0.239 nan 8.360 nan 0.000 0.500 173 P HA -0.050 nan 4.420 nan 0.000 0.265 173 P C -0.894 176.400 177.300 -0.009 0.000 1.187 173 P CA 0.038 63.128 63.100 -0.016 0.000 0.766 173 P CB 0.592 32.283 31.700 -0.016 0.000 0.820 174 V N -0.549 119.362 119.914 -0.006 0.000 3.158 174 V HA 0.636 4.763 4.120 0.012 0.000 0.311 174 V C -0.600 175.496 176.094 0.004 0.000 1.181 174 V CA -1.363 60.937 62.300 -0.000 0.000 1.054 174 V CB 2.061 33.885 31.823 0.002 0.000 1.085 174 V HN 0.041 nan 8.190 nan 0.000 0.446 175 K N 2.324 122.727 120.400 0.005 0.000 2.312 175 K HA 0.622 4.950 4.320 0.012 0.000 0.287 175 K C -0.742 175.865 176.600 0.011 0.000 1.062 175 K CA -0.142 56.148 56.287 0.006 0.000 0.934 175 K CB 0.414 32.916 32.500 0.003 0.000 1.027 175 K HN 0.547 nan 8.250 nan 0.000 0.478 176 L N 4.664 125.896 121.223 0.016 0.000 2.344 176 L HA 0.539 4.887 4.340 0.012 0.000 0.272 176 L C -1.690 175.190 176.870 0.017 0.000 1.035 176 L CA -2.472 52.381 54.840 0.022 0.000 0.807 176 L CB 0.227 42.307 42.059 0.036 0.000 1.237 176 L HN 0.530 nan 8.230 nan 0.000 0.442 177 P HA 0.039 nan 4.420 nan 0.000 0.270 177 P C -0.215 177.087 177.300 0.003 0.000 1.221 177 P CA -0.343 62.762 63.100 0.008 0.000 0.788 177 P CB 0.495 32.200 31.700 0.009 0.000 0.904 178 E N 0.337 120.533 120.200 -0.006 0.000 2.414 178 E HA 0.149 4.506 4.350 0.012 0.000 0.263 178 E C -1.185 175.399 176.600 -0.028 0.000 1.000 178 E CA -0.206 56.183 56.400 -0.018 0.000 0.914 178 E CB 0.308 29.995 29.700 -0.021 0.000 0.948 178 E HN 0.054 nan 8.360 nan 0.000 0.444 179 V N 5.754 125.636 119.914 -0.053 0.000 2.409 179 V HA 0.209 4.337 4.120 0.012 0.000 0.290 179 V C -0.472 175.522 176.094 -0.167 0.000 1.017 179 V CA -0.766 61.478 62.300 -0.094 0.000 0.841 179 V CB 1.492 33.259 31.823 -0.094 0.000 1.003 179 V HN 0.657 nan 8.190 nan 0.000 0.426 180 K N 2.189 122.503 120.400 -0.144 0.000 2.249 180 K HA 0.226 4.554 4.320 0.012 0.000 0.280 180 K C 1.332 177.802 176.600 -0.217 0.000 1.033 180 K CA 0.163 56.362 56.287 -0.147 0.000 0.946 180 K CB 1.148 33.597 32.500 -0.085 0.000 1.005 180 K HN 0.784 nan 8.250 nan 0.000 0.469 181 S N 0.404 115.977 115.700 -0.212 0.000 2.469 181 S HA -0.168 4.309 4.470 0.012 0.000 0.238 181 S C 1.675 176.186 174.600 -0.148 0.000 0.998 181 S CA 1.416 59.497 58.200 -0.199 0.000 0.957 181 S CB -0.283 62.823 63.200 -0.157 0.000 0.764 181 S HN 0.641 nan 8.310 nan 0.000 0.514 182 S N 0.622 116.238 115.700 -0.140 0.000 2.528 182 S HA 0.106 4.584 4.470 0.012 0.000 0.219 182 S C 0.194 174.698 174.600 -0.159 0.000 0.985 182 S CA -0.325 57.777 58.200 -0.164 0.000 0.914 182 S CB -0.387 62.767 63.200 -0.076 0.000 0.776 182 S HN 0.388 nan 8.310 nan 0.000 0.526 183 D N 1.987 122.327 120.400 -0.100 0.000 2.357 183 D HA 0.260 4.907 4.640 0.012 0.000 0.242 183 D C -0.113 176.068 176.300 -0.198 0.000 1.153 183 D CA -0.234 53.690 54.000 -0.128 0.000 0.918 183 D CB 1.144 41.926 40.800 -0.031 0.000 1.181 183 D HN 0.007 nan 8.370 nan 0.000 0.435 184 V N 1.639 121.325 119.914 -0.381 0.000 2.521 184 V HA 0.182 4.309 4.120 0.012 0.000 0.286 184 V C 1.242 177.139 176.094 -0.329 0.000 1.034 184 V CA 0.235 62.259 62.300 -0.459 0.000 1.045 184 V CB 1.009 32.529 31.823 -0.505 0.000 0.974 184 V HN 0.732 nan 8.190 nan 0.000 0.480 185 A N 5.646 128.155 122.820 -0.519 0.000 1.997 185 A HA 0.479 4.807 4.320 0.012 0.000 0.212 185 A C 0.460 177.976 177.584 -0.113 0.000 1.178 185 A CA 0.860 52.578 52.037 -0.531 0.000 0.698 185 A CB 0.120 18.455 19.000 -1.109 0.000 0.842 185 A HN 1.042 nan 8.150 nan 0.000 0.458 186 F N -3.875 115.955 119.950 -0.199 0.000 2.858 186 F HA 0.641 5.175 4.527 0.012 0.000 0.319 186 F C -1.802 173.851 175.800 -0.245 0.000 1.166 186 F CA -1.931 55.936 58.000 -0.221 0.000 0.899 186 F CB 0.526 39.443 39.000 -0.139 0.000 1.332 186 F HN -0.151 nan 8.300 nan 0.000 0.461 187 L N 2.682 123.963 121.223 0.097 0.000 2.333 187 L HA 0.526 4.873 4.340 0.012 0.000 0.280 187 L C -0.278 176.692 176.870 0.166 0.000 1.004 187 L CA -0.815 54.021 54.840 -0.007 0.000 0.820 187 L CB 1.655 43.544 42.059 -0.284 0.000 1.247 187 L HN 0.593 nan 8.230 nan 0.000 0.416 188 Q N 2.707 122.647 119.800 0.233 0.000 2.166 188 Q HA 0.657 5.004 4.340 0.012 0.000 0.226 188 Q C -0.899 175.174 176.000 0.122 0.000 0.989 188 Q CA -0.694 55.248 55.803 0.232 0.000 0.966 188 Q CB 2.429 31.328 28.738 0.268 0.000 1.173 188 Q HN 0.489 nan 8.270 nan 0.000 0.509 189 L N 0.955 122.252 121.223 0.123 0.000 2.333 189 L HA 0.400 4.747 4.340 0.012 0.000 0.280 189 L C 0.503 177.489 176.870 0.192 0.000 1.004 189 L CA -0.855 54.061 54.840 0.127 0.000 0.820 189 L CB 1.668 43.797 42.059 0.117 0.000 1.247 189 L HN 0.610 nan 8.230 nan 0.000 0.416 190 S N 1.166 117.007 115.700 0.236 0.000 2.587 190 S HA 0.261 4.738 4.470 0.012 0.000 0.260 190 S C 0.801 175.544 174.600 0.238 0.000 1.353 190 S CA 0.062 58.423 58.200 0.269 0.000 0.995 190 S CB 1.064 64.447 63.200 0.305 0.000 0.912 190 S HN 0.852 nan 8.310 nan 0.000 0.568 191 G N -0.448 108.500 108.800 0.246 0.000 4.331 191 G HA2 0.560 4.528 3.960 0.012 0.000 0.299 191 G HA3 0.560 4.528 3.960 0.012 0.000 0.299 191 G C 0.357 175.374 174.900 0.195 0.000 1.158 191 G CA -0.177 45.070 45.100 0.246 0.000 0.916 191 G HN 0.953 nan 8.290 nan 0.000 0.553 192 G N 0.732 109.632 108.800 0.166 0.000 2.504 192 G HA2 0.510 4.477 3.960 0.012 0.000 0.257 192 G HA3 0.510 4.477 3.960 0.012 0.000 0.257 192 G C 0.634 175.586 174.900 0.085 0.000 1.451 192 G CA 0.453 45.630 45.100 0.127 0.000 1.059 192 G HN 0.692 nan 8.290 nan 0.000 0.550 193 S N -3.356 112.377 115.700 0.054 0.000 2.718 193 S HA 0.674 5.151 4.470 0.012 0.000 0.292 193 S C 0.773 175.372 174.600 -0.003 0.000 1.125 193 S CA 0.623 58.838 58.200 0.025 0.000 1.013 193 S CB 1.385 64.594 63.200 0.016 0.000 1.192 193 S HN 1.129 nan 8.310 nan 0.000 0.535 194 T N -0.461 114.080 114.554 -0.022 0.000 12.845 194 T HA -0.136 4.221 4.350 0.012 0.000 0.408 194 T C 1.329 175.986 174.700 -0.072 0.000 1.522 194 T CA 2.241 64.310 62.100 -0.053 0.000 2.486 194 T CB -1.922 66.902 68.868 -0.073 0.000 2.712 194 T HN 2.220 nan 8.240 nan 0.000 0.626 195 G N 0.158 108.917 108.800 -0.067 0.000 2.491 195 G HA2 -0.181 3.786 3.960 0.012 0.000 0.203 195 G HA3 -0.181 3.786 3.960 0.012 0.000 0.203 195 G C 0.799 175.607 174.900 -0.152 0.000 1.052 195 G CA 0.647 45.698 45.100 -0.081 0.000 0.675 195 G HN 1.309 nan 8.290 nan 0.000 0.504 196 L N 1.946 123.023 121.223 -0.243 0.000 2.064 196 L HA 0.014 4.362 4.340 0.012 0.000 0.234 196 L C 1.346 178.046 176.870 -0.282 0.000 1.103 196 L CA 3.529 58.123 54.840 -0.409 0.000 0.824 196 L CB -0.690 41.146 42.059 -0.371 0.000 0.919 196 L HN 2.006 nan 8.230 nan 0.000 0.447 197 S N -0.717 114.924 115.700 -0.099 0.000 3.131 197 S HA -0.097 4.381 4.470 0.012 0.000 0.767 197 S C -0.222 174.452 174.600 0.122 0.000 0.744 197 S CA 0.180 58.431 58.200 0.085 0.000 1.466 197 S CB -0.773 62.598 63.200 0.285 0.000 1.035 197 S HN 0.568 nan 8.310 nan 0.000 0.730 198 K N 3.259 123.659 120.400 -0.000 0.000 2.154 198 K HA 0.499 4.826 4.320 0.012 0.000 0.264 198 K C 0.170 176.918 176.600 0.247 0.000 1.008 198 K CA -0.635 55.656 56.287 0.007 0.000 0.937 198 K CB 0.478 32.661 32.500 -0.527 0.000 1.002 198 K HN 0.430 nan 8.250 nan 0.000 0.469 199 L N 1.837 123.310 121.223 0.416 0.000 2.379 199 L HA 0.429 4.777 4.340 0.012 0.000 0.269 199 L C 0.154 177.264 176.870 0.399 0.000 1.084 199 L CA -0.167 54.873 54.840 0.332 0.000 0.802 199 L CB 0.659 42.888 42.059 0.283 0.000 1.175 199 L HN 0.458 nan 8.230 nan 0.000 0.448 200 I N 3.556 124.267 120.570 0.235 0.000 2.448 200 I HA 0.295 4.473 4.170 0.012 0.000 0.281 200 I C -2.347 173.804 176.117 0.056 0.000 1.027 200 I CA -1.762 59.646 61.300 0.181 0.000 1.111 200 I CB 1.780 39.876 38.000 0.161 0.000 1.236 200 I HN 0.345 nan 8.210 nan 0.000 0.452 201 P HA 0.209 nan 4.420 nan 0.000 0.276 201 P C -0.898 176.360 177.300 -0.071 0.000 1.253 201 P CA -0.299 62.788 63.100 -0.022 0.000 0.766 201 P CB 0.506 32.334 31.700 0.213 0.000 0.845 202 R N 1.861 122.143 120.500 -0.364 0.000 2.534 202 R HA 0.462 4.810 4.340 0.012 0.000 0.301 202 R C 0.375 176.344 176.300 -0.553 0.000 0.961 202 R CA -0.470 55.375 56.100 -0.424 0.000 0.871 202 R CB 1.266 31.093 30.300 -0.789 0.000 1.170 202 R HN 0.404 nan 8.270 nan 0.000 0.446 203 T N -1.579 112.813 114.554 -0.270 0.000 2.847 203 T HA 0.241 4.598 4.350 0.012 0.000 0.279 203 T C 1.315 175.829 174.700 -0.310 0.000 0.984 203 T CA -0.472 61.426 62.100 -0.335 0.000 0.988 203 T CB 0.980 69.665 68.868 -0.306 0.000 1.040 203 T HN 0.488 nan 8.240 nan 0.000 0.528 204 H N 0.147 119.063 119.070 -0.256 0.000 2.353 204 H HA -0.078 4.485 4.556 0.012 0.000 0.300 204 H C 1.692 176.816 175.328 -0.340 0.000 1.090 204 H CA 1.849 57.738 56.048 -0.265 0.000 1.327 204 H CB 0.068 29.665 29.762 -0.275 0.000 1.383 204 H HN 0.684 nan 8.280 nan 0.000 0.508 205 D N 0.634 120.851 120.400 -0.306 0.000 2.077 205 D HA -0.137 4.510 4.640 0.012 0.000 0.196 205 D C 2.016 178.069 176.300 -0.411 0.000 0.986 205 D CA 1.315 55.047 54.000 -0.445 0.000 0.829 205 D CB -0.247 40.056 40.800 -0.829 0.000 0.983 205 D HN 0.580 nan 8.370 nan 0.000 0.453 206 D N -0.428 119.624 120.400 -0.579 0.000 2.178 206 D HA -0.221 4.427 4.640 0.012 0.000 0.201 206 D C 2.030 178.445 176.300 0.192 0.000 0.980 206 D CA 0.754 54.675 54.000 -0.132 0.000 0.842 206 D CB -0.615 40.123 40.800 -0.103 0.000 0.948 206 D HN 0.243 nan 8.370 nan 0.000 0.472 207 Y N 1.248 121.548 120.300 -0.000 0.000 2.286 207 Y HA 0.086 4.644 4.550 0.013 0.000 0.293 207 Y C 2.453 178.396 175.900 0.072 0.000 1.124 207 Y CA 0.601 58.771 58.100 0.117 0.000 1.178 207 Y CB -0.162 38.442 38.460 0.240 0.000 1.010 207 Y HN -0.103 nan 8.280 nan 0.000 0.536 208 I N -1.176 119.401 120.570 0.011 0.000 2.493 208 I HA -0.320 3.857 4.170 0.012 0.000 0.254 208 I C 1.989 178.044 176.117 -0.103 0.000 1.160 208 I CA 1.325 62.561 61.300 -0.106 0.000 1.445 208 I CB -0.408 37.470 38.000 -0.204 0.000 1.086 208 I HN 0.244 nan 8.210 nan 0.000 0.433 209 Y N 1.815 122.044 120.300 -0.119 0.000 2.220 209 Y HA -0.269 4.288 4.550 0.012 0.000 0.291 209 Y C 2.824 178.577 175.900 -0.244 0.000 1.129 209 Y CA 1.563 59.602 58.100 -0.101 0.000 1.161 209 Y CB -0.352 38.139 38.460 0.052 0.000 0.997 209 Y HN 0.219 nan 8.280 nan 0.000 0.522 210 S N 0.256 115.734 115.700 -0.370 0.000 2.382 210 S HA -0.218 4.260 4.470 0.012 0.000 0.228 210 S C 2.003 176.252 174.600 -0.584 0.000 1.027 210 S CA 1.574 59.369 58.200 -0.675 0.000 0.991 210 S CB -1.110 61.707 63.200 -0.638 0.000 0.823 210 S HN 0.538 nan 8.310 nan 0.000 0.469 211 L N 1.415 122.335 121.223 -0.505 0.000 1.994 211 L HA -0.111 4.236 4.340 0.012 0.000 0.208 211 L C 2.927 179.408 176.870 -0.647 0.000 1.071 211 L CA 1.988 56.545 54.840 -0.471 0.000 0.745 211 L CB -0.637 41.222 42.059 -0.334 0.000 0.892 211 L HN 0.396 nan 8.230 nan 0.000 0.431 212 K N 0.096 119.977 120.400 -0.865 0.000 2.020 212 K HA -0.217 4.110 4.320 0.012 0.000 0.212 212 K C 2.383 178.667 176.600 -0.528 0.000 1.050 212 K CA 1.478 57.255 56.287 -0.851 0.000 0.929 212 K CB -0.067 32.081 32.500 -0.588 0.000 0.714 212 K HN 0.067 nan 8.250 nan 0.000 0.443 213 R N 0.406 120.541 120.500 -0.607 0.000 2.193 213 R HA -0.027 4.320 4.340 0.012 0.000 0.229 213 R C 2.328 178.427 176.300 -0.335 0.000 1.110 213 R CA 1.131 56.957 56.100 -0.456 0.000 0.988 213 R CB -0.265 29.683 30.300 -0.588 0.000 0.871 213 R HN 0.262 nan 8.270 nan 0.000 0.458 214 S N 0.098 115.584 115.700 -0.357 0.000 2.387 214 S HA -0.049 4.429 4.470 0.012 0.000 0.226 214 S C 2.054 176.466 174.600 -0.313 0.000 1.026 214 S CA 0.803 58.816 58.200 -0.311 0.000 0.972 214 S CB 0.041 63.130 63.200 -0.186 0.000 0.814 214 S HN 0.049 nan 8.310 nan 0.000 0.477 215 V N 2.178 121.942 119.914 -0.250 0.000 2.427 215 V HA -0.164 3.964 4.120 0.012 0.000 0.248 215 V C 2.233 178.295 176.094 -0.054 0.000 1.051 215 V CA 1.604 63.827 62.300 -0.129 0.000 1.048 215 V CB -0.685 31.093 31.823 -0.075 0.000 0.666 215 V HN 0.499 nan 8.190 nan 0.000 0.456 216 E N 0.111 120.267 120.200 -0.074 0.000 2.047 216 E HA -0.160 4.198 4.350 0.012 0.000 0.191 216 E C 2.223 178.878 176.600 0.091 0.000 0.987 216 E CA 1.480 57.896 56.400 0.027 0.000 0.799 216 E CB -0.263 29.428 29.700 -0.016 0.000 0.752 216 E HN 0.459 nan 8.360 nan 0.000 0.449 217 V N 0.745 120.595 119.914 -0.105 0.000 2.515 217 V HA -0.203 3.924 4.120 0.012 0.000 0.250 217 V C 1.886 177.732 176.094 -0.414 0.000 1.058 217 V CA 1.188 63.360 62.300 -0.215 0.000 1.064 217 V CB -0.182 31.403 31.823 -0.396 0.000 0.675 217 V HN 0.428 nan 8.190 nan 0.000 0.461 218 C N -1.377 117.691 119.300 -0.387 0.000 2.855 218 C HA 0.216 4.684 4.460 0.012 0.000 0.279 218 C C 0.421 175.322 174.990 -0.147 0.000 1.270 218 C CA -1.290 57.485 59.018 -0.404 0.000 1.702 218 C CB -1.414 26.127 27.740 -0.331 0.000 1.949 218 C HN 0.808 nan 8.230 nan 0.000 0.618 219 W N 0.633 121.874 121.300 -0.099 0.000 5.770 219 W HA -0.174 4.490 4.660 0.006 0.000 0.389 219 W C -0.145 176.353 176.519 -0.036 0.000 1.469 219 W CA -0.109 57.204 57.345 -0.054 0.000 0.975 219 W CB -2.443 26.995 29.460 -0.036 0.000 2.622 219 W HN 0.329 nan 8.180 nan 0.000 1.500 220 L N 1.083 122.397 121.223 0.152 0.000 2.417 220 L HA 0.408 4.755 4.340 0.012 0.000 0.268 220 L C 0.878 177.807 176.870 0.098 0.000 1.158 220 L CA 0.375 55.275 54.840 0.100 0.000 0.819 220 L CB 0.672 42.768 42.059 0.062 0.000 1.112 220 L HN 0.086 nan 8.230 nan 0.000 0.458 221 D N -2.106 118.332 120.400 0.064 0.000 2.779 221 D HA 0.060 4.708 4.640 0.012 0.000 0.331 221 D C 0.646 176.948 176.300 0.004 0.000 1.331 221 D CA -0.581 53.459 54.000 0.067 0.000 0.866 221 D CB 0.198 41.050 40.800 0.086 0.000 1.409 221 D HN 0.571 nan 8.370 nan 0.000 0.486 222 H N -0.772 118.259 119.070 -0.066 0.000 2.518 222 H HA -0.030 4.533 4.556 0.012 0.000 0.294 222 H C 0.375 175.674 175.328 -0.050 0.000 1.083 222 H CA 1.711 57.690 56.048 -0.115 0.000 1.264 222 H CB -0.293 29.380 29.762 -0.149 0.000 1.370 222 H HN 0.197 nan 8.280 nan 0.000 0.560 223 S N 0.291 115.638 115.700 -0.588 0.000 2.575 223 S HA 0.044 4.522 4.470 0.012 0.000 0.215 223 S C 0.419 174.933 174.600 -0.144 0.000 0.966 223 S CA -0.061 57.901 58.200 -0.396 0.000 0.911 223 S CB 0.163 63.096 63.200 -0.444 0.000 0.780 223 S HN 0.432 nan 8.310 nan 0.000 0.514 224 T N 2.599 117.107 114.554 -0.076 0.000 2.834 224 T HA 0.273 4.631 4.350 0.012 0.000 0.298 224 T C -0.263 174.460 174.700 0.039 0.000 0.966 224 T CA 0.181 62.288 62.100 0.010 0.000 1.141 224 T CB 0.945 69.843 68.868 0.051 0.000 0.905 224 T HN -0.101 nan 8.240 nan 0.000 0.535 225 V N 5.021 124.969 119.914 0.056 0.000 2.340 225 V HA 0.247 4.375 4.120 0.012 0.000 0.277 225 V C -0.817 175.339 176.094 0.104 0.000 1.017 225 V CA -1.033 61.307 62.300 0.066 0.000 0.820 225 V CB 0.326 32.166 31.823 0.028 0.000 1.028 225 V HN 0.841 nan 8.190 nan 0.000 0.436 226 Y N 5.317 125.618 120.300 0.002 0.000 2.350 226 Y HA 0.632 5.189 4.550 0.012 0.000 0.340 226 Y C -0.329 175.573 175.900 0.004 0.000 1.006 226 Y CA -0.676 57.425 58.100 0.002 0.000 1.166 226 Y CB 1.513 39.979 38.460 0.009 0.000 1.168 226 Y HN 0.608 nan 8.280 nan 0.000 0.502 227 L N 7.032 128.018 121.223 -0.395 0.000 2.260 227 L HA 0.619 4.966 4.340 0.012 0.000 0.289 227 L C -0.360 176.258 176.870 -0.420 0.000 1.057 227 L CA -0.232 54.454 54.840 -0.257 0.000 0.811 227 L CB 0.496 42.473 42.059 -0.137 0.000 1.184 227 L HN 0.764 nan 8.230 nan 0.000 0.429 228 A N 4.670 127.437 122.820 -0.088 0.000 2.437 228 A HA 0.601 4.929 4.320 0.012 0.000 0.303 228 A C 0.829 178.388 177.584 -0.042 0.000 1.324 228 A CA 0.292 52.334 52.037 0.008 0.000 0.983 228 A CB 0.148 19.230 19.000 0.137 0.000 1.142 228 A HN 1.063 nan 8.150 nan 0.000 0.541 229 A N 3.377 126.142 122.820 -0.093 0.000 1.993 229 A HA 0.434 4.762 4.320 0.012 0.000 0.207 229 A C 0.765 178.326 177.584 -0.039 0.000 1.224 229 A CA 0.287 52.318 52.037 -0.011 0.000 0.749 229 A CB -0.107 18.923 19.000 0.049 0.000 0.884 229 A HN 0.650 nan 8.150 nan 0.000 0.467 230 L N 0.610 121.762 121.223 -0.118 0.000 2.421 230 L HA 0.318 4.666 4.340 0.012 0.000 0.263 230 L C -2.418 174.391 176.870 -0.102 0.000 1.122 230 L CA -2.184 52.584 54.840 -0.121 0.000 0.804 230 L CB 0.452 42.390 42.059 -0.203 0.000 1.150 230 L HN -0.014 nan 8.230 nan 0.000 0.457 231 P HA -0.022 nan 4.420 nan 0.000 0.261 231 P C 0.450 177.658 177.300 -0.154 0.000 1.203 231 P CA 0.252 63.278 63.100 -0.124 0.000 0.767 231 P CB 0.311 31.960 31.700 -0.085 0.000 0.785 232 M N 2.195 121.643 119.600 -0.253 0.000 2.700 232 M HA 0.042 4.530 4.480 0.012 0.000 0.249 232 M C 1.357 177.407 176.300 -0.417 0.000 1.082 232 M CA 1.183 56.302 55.300 -0.302 0.000 1.077 232 M CB -0.534 31.861 32.600 -0.341 0.000 1.477 232 M HN 0.185 nan 8.290 nan 0.000 0.529 233 A N -0.043 122.558 122.820 -0.365 0.000 1.970 233 A HA -0.031 4.297 4.320 0.012 0.000 0.216 233 A C 0.928 178.407 177.584 -0.174 0.000 1.170 233 A CA 0.542 52.400 52.037 -0.299 0.000 0.645 233 A CB -0.701 18.258 19.000 -0.069 0.000 0.816 233 A HN 0.660 nan 8.150 nan 0.000 0.447 234 H N -0.143 118.855 119.070 -0.119 0.000 2.897 234 H HA 0.110 4.673 4.556 0.012 0.000 0.347 234 H C 1.310 176.640 175.328 0.003 0.000 1.068 234 H CA 0.722 56.762 56.048 -0.012 0.000 1.426 234 H CB 0.400 30.182 29.762 0.034 0.000 1.410 234 H HN 0.311 nan 8.280 nan 0.000 0.597 235 N N 3.158 121.618 118.700 -0.399 0.000 2.096 235 N HA -0.289 4.458 4.740 0.012 0.000 0.195 235 N C 1.643 177.211 175.510 0.097 0.000 1.017 235 N CA 2.032 55.018 53.050 -0.106 0.000 0.870 235 N CB -0.360 38.066 38.487 -0.101 0.000 1.024 235 N HN 0.760 nan 8.380 nan 0.000 0.434 236 Y N 1.240 121.581 120.300 0.069 0.000 2.060 236 Y HA -0.047 4.510 4.550 0.012 0.000 0.276 236 Y C -0.865 175.109 175.900 0.124 0.000 1.127 236 Y CA 0.999 59.192 58.100 0.156 0.000 1.104 236 Y CB -0.744 37.893 38.460 0.296 0.000 0.983 236 Y HN 0.170 nan 8.280 nan 0.000 0.483 237 P HA -0.095 nan 4.420 nan 0.000 0.242 237 P C 0.900 178.185 177.300 -0.024 0.000 1.197 237 P CA 0.930 63.964 63.100 -0.109 0.000 0.765 237 P CB 0.215 31.824 31.700 -0.152 0.000 0.936 238 L N -0.250 120.963 121.223 -0.015 0.000 2.515 238 L HA 0.217 4.564 4.340 0.012 0.000 0.223 238 L C 1.362 178.231 176.870 -0.002 0.000 1.079 238 L CA 1.433 56.244 54.840 -0.047 0.000 0.857 238 L CB -0.049 41.929 42.059 -0.135 0.000 1.050 238 L HN -0.019 nan 8.230 nan 0.000 0.476 239 S N -4.195 111.510 115.700 0.008 0.000 2.702 239 S HA 0.235 4.713 4.470 0.012 0.000 0.257 239 S C 0.451 175.033 174.600 -0.029 0.000 0.981 239 S CA -0.002 58.163 58.200 -0.057 0.000 1.414 239 S CB -0.317 62.773 63.200 -0.183 0.000 1.239 239 S HN 0.069 nan 8.310 nan 0.000 0.676 240 S N 3.876 119.639 115.700 0.105 0.000 2.312 240 S HA 0.392 4.869 4.470 0.012 0.000 0.211 240 S C -2.118 172.704 174.600 0.370 0.000 1.315 240 S CA -0.856 57.500 58.200 0.260 0.000 1.267 240 S CB 1.015 64.354 63.200 0.232 0.000 1.072 240 S HN 0.461 nan 8.310 nan 0.000 0.490 241 P HA 0.165 nan 4.420 nan 0.000 0.245 241 P C 0.985 178.196 177.300 -0.148 0.000 1.203 241 P CA 0.440 63.520 63.100 -0.032 0.000 0.792 241 P CB -0.073 31.564 31.700 -0.105 0.000 0.997 242 G N 0.994 109.651 108.800 -0.239 0.000 2.791 242 G HA2 -0.291 3.676 3.960 0.012 0.000 0.256 242 G HA3 -0.291 3.676 3.960 0.012 0.000 0.256 242 G C 0.979 175.529 174.900 -0.584 0.000 1.380 242 G CA 0.250 45.115 45.100 -0.392 0.000 0.904 242 G HN 0.202 nan 8.290 nan 0.000 0.563 243 V N -1.758 117.974 119.914 -0.304 0.000 2.392 243 V HA -0.105 4.023 4.120 0.012 0.000 0.249 243 V C 2.763 178.942 176.094 0.141 0.000 1.059 243 V CA 2.692 64.971 62.300 -0.035 0.000 1.051 243 V CB -0.824 31.215 31.823 0.360 0.000 0.658 243 V HN 0.682 nan 8.190 nan 0.000 0.455 244 L N 1.091 122.432 121.223 0.196 0.000 2.109 244 L HA 0.117 4.465 4.340 0.012 0.000 0.207 244 L C 2.894 179.913 176.870 0.248 0.000 1.086 244 L CA 1.415 56.453 54.840 0.331 0.000 0.760 244 L CB -1.218 41.059 42.059 0.365 0.000 0.910 244 L HN 0.486 nan 8.230 nan 0.000 0.437 245 G N -0.251 108.590 108.800 0.069 0.000 2.432 245 G HA2 -0.176 3.792 3.960 0.012 0.000 0.219 245 G HA3 -0.176 3.792 3.960 0.012 0.000 0.219 245 G C 1.565 176.517 174.900 0.087 0.000 1.135 245 G CA 0.850 45.962 45.100 0.021 0.000 0.767 245 G HN 0.199 nan 8.290 nan 0.000 0.550 246 V N 0.821 120.749 119.914 0.024 0.000 2.427 246 V HA -0.072 4.056 4.120 0.012 0.000 0.248 246 V C 2.864 179.081 176.094 0.205 0.000 1.051 246 V CA 1.142 63.480 62.300 0.063 0.000 1.048 246 V CB -0.365 31.445 31.823 -0.022 0.000 0.666 246 V HN 0.335 nan 8.190 nan 0.000 0.456 247 L N -1.227 120.161 121.223 0.275 0.000 2.017 247 L HA -0.215 4.133 4.340 0.012 0.000 0.208 247 L C 2.496 179.643 176.870 0.463 0.000 1.073 247 L CA 2.157 57.249 54.840 0.421 0.000 0.745 247 L CB -0.737 41.579 42.059 0.428 0.000 0.894 247 L HN 0.358 nan 8.230 nan 0.000 0.432 248 Y N 0.856 121.321 120.300 0.275 0.000 2.151 248 Y HA -0.337 4.221 4.550 0.012 0.000 0.284 248 Y C 2.358 178.365 175.900 0.177 0.000 1.166 248 Y CA 1.721 59.948 58.100 0.212 0.000 1.163 248 Y CB -0.056 38.485 38.460 0.136 0.000 0.974 248 Y HN 0.145 nan 8.280 nan 0.000 0.511 249 A N -0.527 122.524 122.820 0.385 0.000 2.238 249 A HA 0.290 4.618 4.320 0.012 0.000 0.208 249 A C 1.760 179.391 177.584 0.078 0.000 1.177 249 A CA 0.754 52.937 52.037 0.244 0.000 0.804 249 A CB -1.317 17.794 19.000 0.186 0.000 0.823 249 A HN 0.914 nan 8.150 nan 0.000 0.482 250 G N -1.328 107.499 108.800 0.046 0.000 2.179 250 G HA2 -0.121 3.846 3.960 0.012 0.000 0.257 250 G HA3 -0.121 3.846 3.960 0.012 0.000 0.257 250 G C 0.819 175.626 174.900 -0.156 0.000 1.010 250 G CA 0.714 45.561 45.100 -0.421 0.000 0.736 250 G HN 1.226 nan 8.290 nan 0.000 0.513 251 G N -0.868 107.972 108.800 0.068 0.000 2.514 251 G HA2 0.567 4.534 3.960 0.012 0.000 0.245 251 G HA3 0.567 4.534 3.960 0.012 0.000 0.245 251 G C 0.223 175.193 174.900 0.117 0.000 1.488 251 G CA 0.035 45.174 45.100 0.065 0.000 1.063 251 G HN 0.723 nan 8.290 nan 0.000 0.557 252 R N -1.478 119.069 120.500 0.079 0.000 2.574 252 R HA 0.502 4.850 4.340 0.012 0.000 0.288 252 R C -1.662 174.672 176.300 0.057 0.000 1.004 252 R CA -0.496 55.636 56.100 0.053 0.000 0.895 252 R CB 2.102 32.427 30.300 0.042 0.000 1.191 252 R HN 0.297 nan 8.270 nan 0.000 0.444 253 V N 4.681 124.597 119.914 0.003 0.000 2.427 253 V HA 0.398 4.526 4.120 0.012 0.000 0.286 253 V C -0.280 175.824 176.094 0.017 0.000 1.034 253 V CA -0.709 61.616 62.300 0.041 0.000 0.893 253 V CB 1.727 33.522 31.823 -0.046 0.000 0.982 253 V HN 0.480 nan 8.190 nan 0.000 0.452 254 V N 6.348 126.302 119.914 0.066 0.000 2.384 254 V HA 0.420 4.547 4.120 0.012 0.000 0.287 254 V C -0.134 175.979 176.094 0.032 0.000 1.020 254 V CA -0.491 61.826 62.300 0.028 0.000 0.850 254 V CB 1.556 33.392 31.823 0.023 0.000 0.987 254 V HN 0.630 nan 8.190 nan 0.000 0.436 255 L N 4.087 125.313 121.223 0.006 0.000 2.260 255 L HA 0.444 4.791 4.340 0.012 0.000 0.289 255 L C 0.544 177.417 176.870 0.004 0.000 1.057 255 L CA 0.193 55.040 54.840 0.012 0.000 0.811 255 L CB 1.473 43.530 42.059 -0.004 0.000 1.184 255 L HN 0.659 nan 8.230 nan 0.000 0.429 256 S N 4.916 120.626 115.700 0.016 0.000 2.480 256 S HA 0.378 4.856 4.470 0.012 0.000 0.286 256 S C -1.066 173.563 174.600 0.048 0.000 1.180 256 S CA -1.507 56.713 58.200 0.033 0.000 1.075 256 S CB 1.220 64.454 63.200 0.057 0.000 0.996 256 S HN 0.460 nan 8.310 nan 0.000 0.487 257 P HA -0.052 nan 4.420 nan 0.000 0.219 257 P C 0.211 177.626 177.300 0.191 0.000 1.146 257 P CA 0.798 63.975 63.100 0.128 0.000 0.808 257 P CB -0.013 31.747 31.700 0.099 0.000 0.779 258 S N -3.338 112.438 115.700 0.127 0.000 2.588 258 S HA 0.480 4.958 4.470 0.012 0.000 0.269 258 S C -2.827 171.847 174.600 0.123 0.000 1.157 258 S CA -1.277 57.003 58.200 0.132 0.000 0.824 258 S CB 1.634 64.886 63.200 0.088 0.000 1.126 258 S HN -0.285 nan 8.310 nan 0.000 0.464 259 P HA 0.115 nan 4.420 nan 0.000 0.237 259 P C 0.502 178.001 177.300 0.332 0.000 1.178 259 P CA 0.409 63.631 63.100 0.204 0.000 0.766 259 P CB -0.061 31.712 31.700 0.122 0.000 0.876 260 S N 0.564 116.365 115.700 0.169 0.000 2.560 260 S HA 0.083 4.560 4.470 0.012 0.000 0.284 260 S C -1.360 173.167 174.600 -0.121 0.000 1.327 260 S CA -1.023 57.217 58.200 0.067 0.000 1.055 260 S CB 0.079 63.272 63.200 -0.012 0.000 0.868 260 S HN -0.079 nan 8.310 nan 0.000 0.506 261 P HA -0.062 nan 4.420 nan 0.000 0.218 261 P C 0.876 177.798 177.300 -0.630 0.000 1.149 261 P CA 0.851 63.337 63.100 -1.024 0.000 0.817 261 P CB 0.075 30.834 31.700 -1.567 0.000 0.785 262 D N -0.592 119.580 120.400 -0.379 0.000 2.158 262 D HA -0.173 4.474 4.640 0.012 0.000 0.197 262 D C 1.341 177.565 176.300 -0.127 0.000 0.995 262 D CA 1.246 55.115 54.000 -0.218 0.000 0.846 262 D CB -0.339 40.376 40.800 -0.143 0.000 0.941 262 D HN 0.239 nan 8.370 nan 0.000 0.456 263 D N -0.320 120.022 120.400 -0.096 0.000 2.262 263 D HA 0.071 4.718 4.640 0.012 0.000 0.212 263 D C 1.995 178.289 176.300 -0.011 0.000 0.964 263 D CA 0.546 54.527 54.000 -0.031 0.000 0.875 263 D CB 0.117 40.920 40.800 0.006 0.000 0.996 263 D HN 0.067 nan 8.370 nan 0.000 0.497 264 A N 0.910 123.714 122.820 -0.026 0.000 1.854 264 A HA -0.110 4.218 4.320 0.012 0.000 0.214 264 A C 1.941 179.558 177.584 0.055 0.000 1.192 264 A CA 0.793 52.839 52.037 0.016 0.000 0.611 264 A CB -0.881 18.119 19.000 0.001 0.000 0.832 264 A HN 0.030 nan 8.150 nan 0.000 0.442 265 F N 0.383 120.137 119.950 -0.327 0.000 2.065 265 F HA -0.098 4.437 4.527 0.013 0.000 0.298 265 F C -0.197 175.524 175.800 -0.130 0.000 1.112 265 F CA 1.762 59.614 58.000 -0.247 0.000 1.212 265 F CB -2.067 36.788 39.000 -0.241 0.000 0.975 265 F HN 0.179 nan 8.300 nan 0.000 0.476 266 P HA -0.158 nan 4.420 nan 0.000 0.215 266 P C 2.021 179.332 177.300 0.019 0.000 1.153 266 P CA 1.123 64.247 63.100 0.041 0.000 0.853 266 P CB 0.006 31.720 31.700 0.023 0.000 0.788 267 L N -1.151 120.083 121.223 0.018 0.000 2.131 267 L HA -0.115 4.233 4.340 0.012 0.000 0.210 267 L C 2.301 179.171 176.870 0.000 0.000 1.092 267 L CA 1.492 56.339 54.840 0.011 0.000 0.759 267 L CB -1.364 40.705 42.059 0.015 0.000 0.903 267 L HN -0.021 nan 8.230 nan 0.000 0.435 268 I N -0.859 119.702 120.570 -0.016 0.000 2.252 268 I HA -0.295 3.883 4.170 0.012 0.000 0.245 268 I C 2.487 178.581 176.117 -0.039 0.000 1.102 268 I CA 1.312 62.587 61.300 -0.041 0.000 1.385 268 I CB -0.134 37.807 38.000 -0.099 0.000 1.064 268 I HN 0.388 nan 8.210 nan 0.000 0.414 269 E N 1.292 121.469 120.200 -0.039 0.000 2.047 269 E HA -0.263 4.095 4.350 0.012 0.000 0.191 269 E C 2.410 179.004 176.600 -0.009 0.000 0.987 269 E CA 1.043 57.427 56.400 -0.027 0.000 0.799 269 E CB -0.019 29.668 29.700 -0.022 0.000 0.752 269 E HN 0.255 nan 8.360 nan 0.000 0.449 270 R N 0.115 120.615 120.500 -0.001 0.000 2.062 270 R HA -0.111 4.237 4.340 0.012 0.000 0.231 270 R C 1.688 177.996 176.300 0.013 0.000 1.136 270 R CA 1.670 57.776 56.100 0.009 0.000 0.948 270 R CB 0.038 30.347 30.300 0.014 0.000 0.845 270 R HN 0.118 nan 8.270 nan 0.000 0.430 271 E N 0.693 120.902 120.200 0.014 0.000 2.489 271 E HA -0.019 4.338 4.350 0.012 0.000 0.193 271 E C -0.163 176.443 176.600 0.009 0.000 1.057 271 E CA 0.159 56.571 56.400 0.020 0.000 0.866 271 E CB 0.268 29.984 29.700 0.027 0.000 0.916 271 E HN 0.193 nan 8.360 nan 0.000 0.500 272 K N 0.432 120.831 120.400 -0.000 0.000 3.257 272 K HA -0.155 4.172 4.320 0.012 0.000 0.270 272 K C 0.014 176.611 176.600 -0.005 0.000 0.984 272 K CA 0.489 56.772 56.287 -0.006 0.000 0.739 272 K CB -1.744 30.755 32.500 -0.003 0.000 1.351 272 K HN 0.154 nan 8.250 nan 0.000 0.463 273 V N -0.961 118.947 119.914 -0.009 0.000 2.673 273 V HA 0.147 4.275 4.120 0.012 0.000 0.303 273 V C 1.427 177.514 176.094 -0.012 0.000 1.046 273 V CA 0.913 63.207 62.300 -0.010 0.000 1.126 273 V CB 1.591 33.398 31.823 -0.027 0.000 0.934 273 V HN 0.491 nan 8.190 nan 0.000 0.487 274 T N 2.501 117.056 114.554 0.002 0.000 3.040 274 T HA 0.407 4.765 4.350 0.012 0.000 0.250 274 T C 0.311 175.012 174.700 0.003 0.000 1.058 274 T CA 0.741 62.845 62.100 0.007 0.000 0.988 274 T CB -0.226 68.653 68.868 0.020 0.000 0.993 274 T HN 0.927 nan 8.240 nan 0.000 0.519 275 I N -0.322 120.241 120.570 -0.013 0.000 2.828 275 I HA 0.557 4.735 4.170 0.012 0.000 0.295 275 I C -1.856 174.137 176.117 -0.206 0.000 1.459 275 I CA -0.318 60.957 61.300 -0.041 0.000 1.015 275 I CB 2.105 40.143 38.000 0.063 0.000 1.345 275 I HN 0.107 nan 8.210 nan 0.000 0.449 276 T N 4.254 118.640 114.554 -0.279 0.000 2.769 276 T HA 0.860 5.217 4.350 0.012 0.000 0.306 276 T C -1.949 172.517 174.700 -0.389 0.000 1.400 276 T CA -0.052 61.734 62.100 -0.524 0.000 1.007 276 T CB 1.669 70.339 68.868 -0.331 0.000 1.392 276 T HN 0.941 nan 8.240 nan 0.000 0.500 277 A N 2.168 124.715 122.820 -0.455 0.000 2.393 277 A HA 0.896 5.223 4.320 0.012 0.000 0.306 277 A C -1.380 175.920 177.584 -0.474 0.000 1.050 277 A CA -0.608 51.207 52.037 -0.369 0.000 0.724 277 A CB 0.854 19.602 19.000 -0.421 0.000 1.248 277 A HN 0.780 nan 8.150 nan 0.000 0.424 278 L N 1.394 122.384 121.223 -0.389 0.000 2.277 278 L HA 0.852 5.200 4.340 0.012 0.000 0.254 278 L C -0.238 176.530 176.870 -0.171 0.000 1.044 278 L CA -1.317 53.263 54.840 -0.435 0.000 0.842 278 L CB 1.909 43.532 42.059 -0.728 0.000 1.422 278 L HN 0.653 nan 8.230 nan 0.000 0.422 279 V N -3.061 116.747 119.914 -0.175 0.000 3.019 279 V HA 0.526 4.654 4.120 0.012 0.000 0.317 279 V C -2.315 173.681 176.094 -0.163 0.000 1.094 279 V CA -1.752 60.501 62.300 -0.077 0.000 1.000 279 V CB 1.497 33.316 31.823 -0.006 0.000 1.060 279 V HN 0.500 nan 8.190 nan 0.000 0.443 280 P HA -0.113 nan 4.420 nan 0.000 0.214 280 P C -1.585 175.773 177.300 0.097 0.000 1.164 280 P CA 2.835 65.963 63.100 0.048 0.000 0.942 280 P CB -1.233 30.584 31.700 0.196 0.000 0.791 281 P HA -0.180 nan 4.420 nan 0.000 0.216 281 P C 1.644 179.009 177.300 0.108 0.000 1.154 281 P CA 1.119 64.306 63.100 0.146 0.000 0.865 281 P CB -0.488 31.308 31.700 0.160 0.000 0.789 282 L N -0.760 120.476 121.223 0.021 0.000 2.141 282 L HA -0.012 4.336 4.340 0.012 0.000 0.209 282 L C 2.177 179.007 176.870 -0.067 0.000 1.094 282 L CA 1.736 56.564 54.840 -0.021 0.000 0.763 282 L CB -1.522 40.444 42.059 -0.155 0.000 0.908 282 L HN -0.132 nan 8.230 nan 0.000 0.437 283 A N -0.701 122.037 122.820 -0.135 0.000 1.902 283 A HA -0.199 4.129 4.320 0.012 0.000 0.217 283 A C 2.155 179.880 177.584 0.235 0.000 1.181 283 A CA 2.037 54.032 52.037 -0.070 0.000 0.623 283 A CB -0.463 18.356 19.000 -0.303 0.000 0.818 283 A HN 0.445 nan 8.150 nan 0.000 0.443 284 M N -0.280 119.440 119.600 0.200 0.000 2.065 284 M HA -0.121 4.367 4.480 0.012 0.000 0.259 284 M C 2.233 178.665 176.300 0.221 0.000 1.069 284 M CA 1.436 56.807 55.300 0.118 0.000 1.110 284 M CB -1.790 30.708 32.600 -0.170 0.000 1.328 284 M HN 0.206 nan 8.290 nan 0.000 0.405 285 V N -0.859 119.244 119.914 0.315 0.000 2.278 285 V HA -0.280 3.848 4.120 0.012 0.000 0.251 285 V C 2.192 178.540 176.094 0.423 0.000 1.062 285 V CA 1.981 64.512 62.300 0.385 0.000 1.038 285 V CB -0.877 31.152 31.823 0.344 0.000 0.646 285 V HN 0.427 nan 8.190 nan 0.000 0.447 286 W N -0.621 120.803 121.300 0.207 0.000 2.355 286 W HA -0.075 4.592 4.660 0.012 0.000 0.309 286 W C 2.635 179.416 176.519 0.437 0.000 1.206 286 W CA 1.186 58.746 57.345 0.358 0.000 1.284 286 W CB -0.836 28.891 29.460 0.446 0.000 1.145 286 W HN 0.168 nan 8.180 nan 0.000 0.502 287 M N -0.323 119.635 119.600 0.598 0.000 2.149 287 M HA -0.218 4.269 4.480 0.012 0.000 0.261 287 M C 1.518 177.916 176.300 0.162 0.000 1.064 287 M CA 1.707 57.177 55.300 0.283 0.000 1.102 287 M CB -0.750 31.992 32.600 0.237 0.000 1.369 287 M HN -0.123 nan 8.290 nan 0.000 0.408 288 D N 0.682 121.197 120.400 0.191 0.000 2.084 288 D HA -0.091 4.556 4.640 0.012 0.000 0.194 288 D C 2.035 178.396 176.300 0.101 0.000 0.990 288 D CA 1.767 55.846 54.000 0.132 0.000 0.826 288 D CB -0.383 40.517 40.800 0.165 0.000 0.971 288 D HN 0.318 nan 8.370 nan 0.000 0.453 289 A N 1.106 123.985 122.820 0.099 0.000 1.940 289 A HA -0.128 4.200 4.320 0.012 0.000 0.219 289 A C 2.280 179.960 177.584 0.161 0.000 1.176 289 A CA 2.412 54.449 52.037 -0.001 0.000 0.631 289 A CB -0.837 17.984 19.000 -0.298 0.000 0.814 289 A HN 0.244 nan 8.150 nan 0.000 0.446 290 A N -0.665 122.342 122.820 0.311 0.000 2.076 290 A HA -0.017 4.311 4.320 0.012 0.000 0.220 290 A C 2.313 179.946 177.584 0.080 0.000 1.160 290 A CA 2.020 54.215 52.037 0.263 0.000 0.653 290 A CB -0.515 18.460 19.000 -0.041 0.000 0.801 290 A HN 0.501 nan 8.150 nan 0.000 0.455 291 S N -0.469 115.261 115.700 0.051 0.000 2.324 291 S HA 0.018 4.495 4.470 0.012 0.000 0.210 291 S C 1.261 175.877 174.600 0.028 0.000 1.027 291 S CA 0.698 58.909 58.200 0.017 0.000 0.945 291 S CB -0.168 63.038 63.200 0.010 0.000 0.908 291 S HN 0.409 nan 8.310 nan 0.000 0.496 292 S N 1.900 117.616 115.700 0.027 0.000 3.983 292 S HA 0.421 4.899 4.470 0.012 0.000 0.194 292 S C -0.004 174.604 174.600 0.015 0.000 1.464 292 S CA -0.174 58.036 58.200 0.015 0.000 1.021 292 S CB -0.532 62.671 63.200 0.005 0.000 1.424 292 S HN 0.348 nan 8.310 nan 0.000 0.473 293 R N 1.677 122.202 120.500 0.041 0.000 2.518 293 R HA 0.006 4.353 4.340 0.012 0.000 0.218 293 R C -1.490 174.876 176.300 0.110 0.000 1.120 293 R CA -0.266 55.867 56.100 0.055 0.000 0.785 293 R CB 0.136 30.449 30.300 0.021 0.000 1.442 293 R HN 0.297 nan 8.270 nan 0.000 0.325 294 R N 3.073 123.611 120.500 0.064 0.000 2.210 294 R HA 0.225 4.572 4.340 0.012 0.000 0.338 294 R C -0.560 175.769 176.300 0.048 0.000 1.062 294 R CA -0.028 56.102 56.100 0.051 0.000 0.902 294 R CB 0.679 30.993 30.300 0.023 0.000 1.050 294 R HN 0.465 nan 8.270 nan 0.000 0.461 295 D N 0.951 121.376 120.400 0.042 0.000 2.609 295 D HA 0.027 4.675 4.640 0.012 0.000 0.239 295 D C -1.125 175.152 176.300 -0.039 0.000 1.229 295 D CA -0.816 53.194 54.000 0.018 0.000 0.808 295 D CB 1.398 42.232 40.800 0.057 0.000 1.448 295 D HN 0.135 nan 8.370 nan 0.000 0.433 296 D N 0.964 121.342 120.400 -0.037 0.000 2.368 296 D HA 0.116 4.764 4.640 0.012 0.000 0.268 296 D C 0.478 176.724 176.300 -0.090 0.000 1.298 296 D CA 0.150 54.120 54.000 -0.050 0.000 0.938 296 D CB 0.419 41.203 40.800 -0.028 0.000 1.101 296 D HN 0.338 nan 8.370 nan 0.000 0.509 297 L N 2.471 123.630 121.223 -0.107 0.000 3.016 297 L HA 0.022 4.370 4.340 0.012 0.000 0.267 297 L C 2.079 178.923 176.870 -0.045 0.000 1.182 297 L CA -0.101 54.661 54.840 -0.129 0.000 0.997 297 L CB 0.154 42.084 42.059 -0.216 0.000 1.354 297 L HN 0.275 nan 8.230 nan 0.000 0.569 298 S N -0.360 115.325 115.700 -0.025 0.000 2.419 298 S HA -0.197 4.280 4.470 0.012 0.000 0.235 298 S C 2.150 176.753 174.600 0.004 0.000 1.019 298 S CA 1.344 59.545 58.200 0.001 0.000 0.982 298 S CB -0.446 62.755 63.200 0.001 0.000 0.789 298 S HN 0.552 nan 8.310 nan 0.000 0.490 299 S N 1.301 116.997 115.700 -0.007 0.000 2.442 299 S HA 0.036 4.513 4.470 0.012 0.000 0.236 299 S C 0.674 175.275 174.600 0.001 0.000 1.007 299 S CA 0.016 58.214 58.200 -0.003 0.000 0.965 299 S CB -0.934 62.260 63.200 -0.009 0.000 0.773 299 S HN 0.384 nan 8.310 nan 0.000 0.504 300 L N 2.151 123.372 121.223 -0.004 0.000 2.559 300 L HA 0.128 4.475 4.340 0.012 0.000 0.274 300 L C 1.187 178.066 176.870 0.015 0.000 1.205 300 L CA 0.840 55.677 54.840 -0.005 0.000 0.907 300 L CB 0.275 42.327 42.059 -0.011 0.000 1.153 300 L HN 0.310 nan 8.230 nan 0.000 0.490 301 Q N 2.352 122.159 119.800 0.011 0.000 2.431 301 Q HA 0.298 4.645 4.340 0.012 0.000 0.244 301 Q C -0.818 175.187 176.000 0.009 0.000 0.880 301 Q CA 0.153 55.972 55.803 0.027 0.000 0.954 301 Q CB 1.037 29.802 28.738 0.044 0.000 1.105 301 Q HN 0.472 nan 8.270 nan 0.000 0.558 302 V N 1.589 121.493 119.914 -0.017 0.000 2.569 302 V HA 0.330 4.457 4.120 0.012 0.000 0.301 302 V C -1.488 174.564 176.094 -0.070 0.000 1.044 302 V CA -0.728 61.546 62.300 -0.043 0.000 0.874 302 V CB 2.030 33.818 31.823 -0.058 0.000 1.002 302 V HN 0.085 nan 8.190 nan 0.000 0.424 303 L N 4.962 126.134 121.223 -0.085 0.000 2.298 303 L HA 0.574 4.921 4.340 0.012 0.000 0.284 303 L C -0.095 176.705 176.870 -0.116 0.000 1.013 303 L CA 0.288 55.029 54.840 -0.166 0.000 0.824 303 L CB 1.611 43.511 42.059 -0.265 0.000 1.221 303 L HN 0.693 nan 8.230 nan 0.000 0.418 304 Q N 3.810 123.545 119.800 -0.108 0.000 2.257 304 Q HA 0.634 4.982 4.340 0.012 0.000 0.255 304 Q C -1.295 174.667 176.000 -0.065 0.000 0.920 304 Q CA -0.713 55.089 55.803 -0.001 0.000 0.927 304 Q CB 2.535 31.370 28.738 0.162 0.000 1.229 304 Q HN 0.473 nan 8.270 nan 0.000 0.433 305 V N 1.676 121.539 119.914 -0.084 0.000 2.525 305 V HA 0.837 4.964 4.120 0.012 0.000 0.299 305 V C 0.131 176.155 176.094 -0.117 0.000 1.034 305 V CA -0.459 61.693 62.300 -0.246 0.000 0.863 305 V CB 1.500 32.864 31.823 -0.766 0.000 0.999 305 V HN 0.959 nan 8.190 nan 0.000 0.423 306 G N 1.895 110.633 108.800 -0.103 0.000 2.650 306 G HA2 0.668 4.635 3.960 0.012 0.000 0.310 306 G HA3 0.668 4.635 3.960 0.012 0.000 0.310 306 G C 0.468 175.251 174.900 -0.196 0.000 1.270 306 G CA 0.214 45.157 45.100 -0.262 0.000 0.810 306 G HN 1.525 nan 8.290 nan 0.000 0.493 307 G N -1.335 107.322 108.800 -0.239 0.000 2.358 307 G HA2 0.340 4.307 3.960 0.012 0.000 0.224 307 G HA3 0.340 4.307 3.960 0.012 0.000 0.224 307 G C 0.568 175.491 174.900 0.038 0.000 1.073 307 G CA 1.396 46.475 45.100 -0.035 0.000 0.635 307 G HN 2.454 nan 8.290 nan 0.000 0.509 308 A N -0.620 122.215 122.820 0.024 0.000 2.612 308 A HA 0.742 5.070 4.320 0.012 0.000 0.293 308 A C -0.204 177.401 177.584 0.034 0.000 1.075 308 A CA 0.557 52.617 52.037 0.038 0.000 0.680 308 A CB 1.029 20.056 19.000 0.045 0.000 1.279 308 A HN 0.916 nan 8.150 nan 0.000 0.411 309 K N 0.352 120.756 120.400 0.006 0.000 2.489 309 K HA 0.166 4.493 4.320 0.012 0.000 0.278 309 K C -1.245 175.444 176.600 0.149 0.000 1.000 309 K CA 0.223 56.523 56.287 0.022 0.000 1.012 309 K CB 0.109 32.580 32.500 -0.050 0.000 0.903 309 K HN 0.498 nan 8.250 nan 0.000 0.485 310 F N 4.453 124.387 119.950 -0.026 0.000 2.309 310 F HA 0.200 4.734 4.527 0.011 0.000 0.366 310 F C -0.552 175.245 175.800 -0.005 0.000 1.104 310 F CA -0.643 57.355 58.000 -0.004 0.000 1.179 310 F CB 0.086 39.091 39.000 0.007 0.000 1.437 310 F HN 0.428 nan 8.300 nan 0.000 0.528 311 S N 4.370 120.002 115.700 -0.114 0.000 2.642 311 S HA 0.067 4.545 4.470 0.012 0.000 0.308 311 S C 1.558 175.972 174.600 -0.310 0.000 1.255 311 S CA 0.293 58.385 58.200 -0.180 0.000 1.057 311 S CB 0.706 63.828 63.200 -0.129 0.000 0.785 311 S HN 0.833 nan 8.310 nan 0.000 0.500 312 A N 3.025 125.728 122.820 -0.196 0.000 1.958 312 A HA -0.205 4.122 4.320 0.012 0.000 0.221 312 A C 2.070 179.540 177.584 -0.191 0.000 1.178 312 A CA 1.998 53.930 52.037 -0.176 0.000 0.642 312 A CB -0.672 18.264 19.000 -0.107 0.000 0.816 312 A HN 0.824 nan 8.150 nan 0.000 0.453 313 E N 0.166 120.266 120.200 -0.168 0.000 2.219 313 E HA -0.110 4.247 4.350 0.012 0.000 0.198 313 E C 1.743 178.251 176.600 -0.154 0.000 0.998 313 E CA 1.773 58.102 56.400 -0.118 0.000 0.818 313 E CB -0.373 29.287 29.700 -0.067 0.000 0.741 313 E HN 0.534 nan 8.360 nan 0.000 0.477 314 A N 0.091 122.728 122.820 -0.304 0.000 1.942 314 A HA 0.421 4.748 4.320 0.012 0.000 0.209 314 A C 2.383 179.693 177.584 -0.456 0.000 1.214 314 A CA 0.968 52.786 52.037 -0.366 0.000 0.686 314 A CB -0.787 17.915 19.000 -0.498 0.000 0.871 314 A HN 0.317 nan 8.150 nan 0.000 0.460 315 A N 1.642 123.998 122.820 -0.774 0.000 1.927 315 A HA -0.276 4.051 4.320 0.012 0.000 0.220 315 A C 2.215 179.780 177.584 -0.033 0.000 1.185 315 A CA 2.227 54.043 52.037 -0.367 0.000 0.639 315 A CB -0.736 18.122 19.000 -0.237 0.000 0.820 315 A HN 0.709 nan 8.150 nan 0.000 0.451 316 R N -0.530 119.929 120.500 -0.069 0.000 2.139 316 R HA -0.156 4.192 4.340 0.012 0.000 0.243 316 R C 2.015 178.335 176.300 0.033 0.000 1.145 316 R CA 1.730 57.827 56.100 -0.006 0.000 0.976 316 R CB -0.468 29.817 30.300 -0.025 0.000 0.866 316 R HN 0.514 nan 8.270 nan 0.000 0.449 317 R N 0.876 121.398 120.500 0.036 0.000 2.153 317 R HA 0.029 4.377 4.340 0.012 0.000 0.218 317 R C 2.330 178.701 176.300 0.119 0.000 1.072 317 R CA 0.954 57.090 56.100 0.059 0.000 0.990 317 R CB -0.302 30.025 30.300 0.045 0.000 0.889 317 R HN 0.019 nan 8.270 nan 0.000 0.452 318 V N 2.072 122.126 119.914 0.232 0.000 2.250 318 V HA -0.401 3.727 4.120 0.012 0.000 0.253 318 V C 2.451 178.724 176.094 0.298 0.000 1.065 318 V CA 2.243 64.776 62.300 0.389 0.000 1.039 318 V CB -0.544 31.523 31.823 0.406 0.000 0.647 318 V HN 0.361 nan 8.190 nan 0.000 0.446 319 K N -0.156 120.356 120.400 0.186 0.000 2.001 319 K HA -0.263 4.064 4.320 0.012 0.000 0.214 319 K C 2.191 178.849 176.600 0.097 0.000 1.050 319 K CA 2.008 58.376 56.287 0.135 0.000 0.934 319 K CB -0.437 32.118 32.500 0.093 0.000 0.718 319 K HN 0.448 nan 8.250 nan 0.000 0.443 320 A N 0.446 123.300 122.820 0.057 0.000 1.858 320 A HA -0.109 4.218 4.320 0.012 0.000 0.216 320 A C 2.291 179.855 177.584 -0.035 0.000 1.190 320 A CA 1.786 53.832 52.037 0.015 0.000 0.617 320 A CB -0.736 18.266 19.000 0.004 0.000 0.827 320 A HN 0.201 nan 8.150 nan 0.000 0.443 321 V N -1.568 118.286 119.914 -0.101 0.000 2.343 321 V HA -0.230 3.897 4.120 0.012 0.000 0.247 321 V C 2.155 177.988 176.094 -0.435 0.000 1.051 321 V CA 2.146 64.251 62.300 -0.325 0.000 1.036 321 V CB -0.843 30.656 31.823 -0.540 0.000 0.654 321 V HN 0.600 nan 8.190 nan 0.000 0.451 322 F N -0.371 119.614 119.950 0.059 0.000 2.717 322 F HA 0.453 4.987 4.527 0.011 0.000 0.295 322 F C 1.835 177.644 175.800 0.015 0.000 1.117 322 F CA 0.648 58.668 58.000 0.034 0.000 1.361 322 F CB 0.086 39.122 39.000 0.061 0.000 1.112 322 F HN 0.243 nan 8.300 nan 0.000 0.594 323 G N 1.155 110.055 108.800 0.167 0.000 2.176 323 G HA2 -0.289 3.678 3.960 0.012 0.000 0.252 323 G HA3 -0.289 3.678 3.960 0.012 0.000 0.252 323 G C 0.029 174.995 174.900 0.110 0.000 1.024 323 G CA 0.107 45.271 45.100 0.107 0.000 0.755 323 G HN 0.588 nan 8.290 nan 0.000 0.507 324 C N -2.879 116.503 119.300 0.138 0.000 3.336 324 C HA 0.924 5.392 4.460 0.012 0.000 0.352 324 C C 0.436 175.482 174.990 0.092 0.000 1.567 324 C CA -0.295 58.780 59.018 0.096 0.000 1.328 324 C CB 1.490 29.274 27.740 0.074 0.000 1.922 324 C HN 0.528 nan 8.230 nan 0.000 0.439 325 T N 1.965 116.553 114.554 0.055 0.000 2.799 325 T HA 0.514 4.871 4.350 0.012 0.000 0.286 325 T C -0.300 174.421 174.700 0.036 0.000 0.973 325 T CA 0.007 62.133 62.100 0.044 0.000 1.035 325 T CB 0.888 69.760 68.868 0.007 0.000 0.932 325 T HN 0.767 nan 8.240 nan 0.000 0.469 326 L N 3.479 124.743 121.223 0.069 0.000 2.395 326 L HA 0.482 4.830 4.340 0.012 0.000 0.269 326 L C -0.099 176.803 176.870 0.054 0.000 1.133 326 L CA 0.068 54.956 54.840 0.080 0.000 0.812 326 L CB 0.834 42.987 42.059 0.157 0.000 1.125 326 L HN 0.695 nan 8.230 nan 0.000 0.452 327 Q N 3.573 123.401 119.800 0.048 0.000 2.294 327 Q HA 0.335 4.683 4.340 0.012 0.000 0.264 327 Q C -1.566 174.487 176.000 0.089 0.000 0.992 327 Q CA -0.578 55.260 55.803 0.057 0.000 0.747 327 Q CB 1.247 29.999 28.738 0.024 0.000 1.262 327 Q HN 0.759 nan 8.270 nan 0.000 0.452 328 Q N 1.932 121.799 119.800 0.111 0.000 2.288 328 Q HA 0.401 4.749 4.340 0.012 0.000 0.254 328 Q C -0.719 175.322 176.000 0.068 0.000 0.932 328 Q CA -0.341 55.521 55.803 0.098 0.000 0.902 328 Q CB 1.963 30.778 28.738 0.129 0.000 1.203 328 Q HN 0.403 nan 8.270 nan 0.000 0.415 329 V N 3.673 123.575 119.914 -0.021 0.000 2.483 329 V HA 0.298 4.425 4.120 0.012 0.000 0.297 329 V C -1.037 174.966 176.094 -0.153 0.000 1.027 329 V CA -0.699 61.499 62.300 -0.169 0.000 0.855 329 V CB 1.159 32.825 31.823 -0.262 0.000 0.995 329 V HN 0.641 nan 8.190 nan 0.000 0.424 330 F N 4.996 124.776 119.950 -0.283 0.000 2.453 330 F HA 0.854 5.388 4.527 0.011 0.000 0.358 330 F C 0.338 176.023 175.800 -0.191 0.000 1.129 330 F CA -1.003 56.879 58.000 -0.196 0.000 1.200 330 F CB 0.616 39.553 39.000 -0.105 0.000 1.431 330 F HN 0.540 nan 8.300 nan 0.000 0.503 331 G N 5.087 113.655 108.800 -0.387 0.000 2.932 331 G HA2 0.750 4.717 3.960 0.012 0.000 0.283 331 G HA3 0.750 4.717 3.960 0.012 0.000 0.283 331 G C -1.159 173.594 174.900 -0.245 0.000 1.336 331 G CA -1.087 43.773 45.100 -0.400 0.000 1.056 331 G HN 0.581 nan 8.290 nan 0.000 0.522 332 M N -1.609 117.920 119.600 -0.118 0.000 2.520 332 M HA 0.651 5.138 4.480 0.012 0.000 0.283 332 M C 0.233 176.567 176.300 0.056 0.000 1.237 332 M CA -1.030 54.278 55.300 0.012 0.000 0.885 332 M CB 2.166 34.795 32.600 0.048 0.000 1.727 332 M HN 0.602 nan 8.290 nan 0.000 0.468 333 A N 0.299 123.165 122.820 0.077 0.000 2.209 333 A HA 0.048 4.375 4.320 0.012 0.000 0.212 333 A C 1.374 179.021 177.584 0.104 0.000 1.158 333 A CA 1.213 53.307 52.037 0.095 0.000 0.742 333 A CB -0.592 18.446 19.000 0.063 0.000 0.790 333 A HN 0.948 nan 8.150 nan 0.000 0.472 334 E N -1.172 119.038 120.200 0.016 0.000 2.435 334 E HA 0.322 4.680 4.350 0.012 0.000 0.195 334 E C 1.261 177.810 176.600 -0.085 0.000 1.029 334 E CA 0.847 57.141 56.400 -0.176 0.000 0.865 334 E CB 0.257 29.562 29.700 -0.657 0.000 0.833 334 E HN 0.612 nan 8.360 nan 0.000 0.510 335 G N -0.146 108.695 108.800 0.069 0.000 1.969 335 G HA2 -0.127 3.841 3.960 0.012 0.000 0.055 335 G HA3 -0.127 3.841 3.960 0.012 0.000 0.055 335 G C -0.946 174.116 174.900 0.269 0.000 0.734 335 G CA -0.538 44.677 45.100 0.192 0.000 1.109 335 G HN 0.130 nan 8.290 nan 0.000 0.348 336 L N 1.601 122.858 121.223 0.057 0.000 2.837 336 L HA 0.355 4.702 4.340 0.012 0.000 0.300 336 L C -0.227 176.671 176.870 0.047 0.000 1.211 336 L CA 0.443 55.330 54.840 0.079 0.000 0.890 336 L CB 0.180 42.202 42.059 -0.062 0.000 1.200 336 L HN 0.619 nan 8.230 nan 0.000 0.492 337 V N 5.897 125.865 119.914 0.091 0.000 2.525 337 V HA 0.481 4.608 4.120 0.012 0.000 0.299 337 V C -0.368 175.552 176.094 -0.289 0.000 1.034 337 V CA -0.912 61.256 62.300 -0.220 0.000 0.863 337 V CB 1.807 33.461 31.823 -0.281 0.000 0.999 337 V HN 0.849 nan 8.190 nan 0.000 0.423 338 N N 3.798 122.265 118.700 -0.388 0.000 2.400 338 N HA 0.617 5.365 4.740 0.012 0.000 0.288 338 N C -1.513 173.814 175.510 -0.306 0.000 1.024 338 N CA -0.314 52.598 53.050 -0.230 0.000 0.894 338 N CB 2.368 40.820 38.487 -0.058 0.000 1.173 338 N HN 0.562 nan 8.380 nan 0.000 0.487 339 Y N -0.483 119.764 120.300 -0.088 0.000 2.499 339 Y HA 0.258 4.815 4.550 0.012 0.000 0.347 339 Y C 0.797 176.629 175.900 -0.112 0.000 0.987 339 Y CA -0.994 57.057 58.100 -0.082 0.000 1.044 339 Y CB 1.546 39.950 38.460 -0.094 0.000 1.245 339 Y HN 0.356 nan 8.280 nan 0.000 0.461 340 T N 0.478 115.111 114.554 0.133 0.000 2.897 340 T HA 0.448 4.805 4.350 0.012 0.000 0.294 340 T C 0.079 174.819 174.700 0.068 0.000 1.004 340 T CA -1.124 61.051 62.100 0.124 0.000 1.106 340 T CB 0.654 69.622 68.868 0.167 0.000 0.949 340 T HN 0.344 nan 8.240 nan 0.000 0.520 341 R N 1.883 122.435 120.500 0.086 0.000 2.582 341 R HA 0.275 4.622 4.340 0.012 0.000 0.271 341 R C 1.424 177.664 176.300 -0.100 0.000 1.078 341 R CA -0.830 55.260 56.100 -0.016 0.000 1.127 341 R CB 0.283 30.633 30.300 0.083 0.000 1.038 341 R HN 0.732 nan 8.270 nan 0.000 0.500 342 L N 1.026 122.032 121.223 -0.362 0.000 2.456 342 L HA -0.134 4.214 4.340 0.012 0.000 0.224 342 L C 0.763 177.537 176.870 -0.160 0.000 1.148 342 L CA 0.983 55.534 54.840 -0.483 0.000 0.825 342 L CB -0.265 41.003 42.059 -1.318 0.000 0.937 342 L HN 0.516 nan 8.230 nan 0.000 0.450 343 D N -0.133 120.287 120.400 0.034 0.000 2.165 343 D HA -0.083 4.564 4.640 0.012 0.000 0.213 343 D C 0.476 176.848 176.300 0.119 0.000 0.983 343 D CA 0.664 54.775 54.000 0.185 0.000 0.881 343 D CB -0.134 40.810 40.800 0.241 0.000 1.028 343 D HN 0.369 nan 8.370 nan 0.000 0.457 344 D N 0.958 121.426 120.400 0.113 0.000 2.461 344 D HA -0.031 4.616 4.640 0.012 0.000 0.231 344 D C -2.349 173.987 176.300 0.059 0.000 1.208 344 D CA -0.645 53.407 54.000 0.086 0.000 0.879 344 D CB -0.745 40.119 40.800 0.106 0.000 1.220 344 D HN -0.013 nan 8.370 nan 0.000 0.480 345 P HA -0.012 nan 4.420 nan 0.000 0.267 345 P C 0.478 177.794 177.300 0.026 0.000 1.201 345 P CA -0.044 63.069 63.100 0.022 0.000 0.775 345 P CB 0.443 32.142 31.700 -0.001 0.000 0.854 346 E N 2.218 122.436 120.200 0.029 0.000 2.118 346 E HA -0.262 4.096 4.350 0.012 0.000 0.195 346 E C 1.660 178.275 176.600 0.025 0.000 0.992 346 E CA 1.694 58.114 56.400 0.034 0.000 0.804 346 E CB -0.474 29.246 29.700 0.033 0.000 0.741 346 E HN 0.566 nan 8.360 nan 0.000 0.458 347 E N -0.004 120.201 120.200 0.009 0.000 2.070 347 E HA -0.228 4.130 4.350 0.012 0.000 0.197 347 E C 2.141 178.739 176.600 -0.005 0.000 1.004 347 E CA 1.677 58.075 56.400 -0.004 0.000 0.805 347 E CB -0.238 29.452 29.700 -0.016 0.000 0.744 347 E HN 0.415 nan 8.360 nan 0.000 0.451 348 I N 0.754 121.316 120.570 -0.014 0.000 2.163 348 I HA -0.279 3.899 4.170 0.012 0.000 0.240 348 I C 2.510 178.668 176.117 0.068 0.000 1.081 348 I CA 0.963 62.253 61.300 -0.018 0.000 1.353 348 I CB -0.234 37.711 38.000 -0.092 0.000 1.054 348 I HN 0.213 nan 8.210 nan 0.000 0.407 349 I N 0.104 120.723 120.570 0.081 0.000 2.335 349 I HA -0.255 3.923 4.170 0.012 0.000 0.251 349 I C 2.291 178.467 176.117 0.098 0.000 1.129 349 I CA 1.157 62.521 61.300 0.107 0.000 1.402 349 I CB -0.224 37.829 38.000 0.088 0.000 1.069 349 I HN 0.071 nan 8.210 nan 0.000 0.424 350 V N 0.453 120.405 119.914 0.063 0.000 3.052 350 V HA -0.031 4.097 4.120 0.012 0.000 0.254 350 V C 1.411 177.514 176.094 0.015 0.000 1.100 350 V CA 1.234 63.557 62.300 0.038 0.000 1.112 350 V CB -0.379 31.453 31.823 0.014 0.000 0.738 350 V HN 0.451 nan 8.190 nan 0.000 0.469 351 N N -0.014 118.699 118.700 0.022 0.000 2.184 351 N HA 0.094 4.841 4.740 0.012 0.000 0.206 351 N C 0.607 176.135 175.510 0.030 0.000 1.151 351 N CA 0.575 53.628 53.050 0.006 0.000 0.878 351 N CB 1.366 39.846 38.487 -0.011 0.000 1.014 351 N HN 0.626 nan 8.380 nan 0.000 0.512 352 T N -2.168 112.433 114.554 0.078 0.000 2.887 352 T HA 0.321 4.678 4.350 0.012 0.000 0.292 352 T C 0.079 174.857 174.700 0.130 0.000 1.087 352 T CA -0.592 61.582 62.100 0.123 0.000 1.009 352 T CB 2.127 71.140 68.868 0.242 0.000 1.203 352 T HN -0.262 nan 8.240 nan 0.000 0.518 353 Q N 0.411 120.281 119.800 0.116 0.000 2.188 353 Q HA 0.418 4.765 4.340 0.012 0.000 0.212 353 Q C 1.158 177.235 176.000 0.129 0.000 0.846 353 Q CA 0.386 56.251 55.803 0.103 0.000 0.989 353 Q CB 0.151 28.896 28.738 0.012 0.000 1.114 353 Q HN 1.336 nan 8.270 nan 0.000 0.488 354 G N 2.221 111.094 108.800 0.121 0.000 2.698 354 G HA2 -0.225 3.742 3.960 0.012 0.000 0.225 354 G HA3 -0.225 3.742 3.960 0.012 0.000 0.225 354 G C -0.811 173.894 174.900 -0.326 0.000 1.345 354 G CA -0.346 44.679 45.100 -0.124 0.000 0.871 354 G HN 0.344 nan 8.290 nan 0.000 0.540 355 K N -1.028 119.071 120.400 -0.500 0.000 2.482 355 K HA 0.736 5.063 4.320 0.012 0.000 0.257 355 K C -3.165 173.358 176.600 -0.129 0.000 0.969 355 K CA -2.060 54.035 56.287 -0.321 0.000 0.842 355 K CB 2.335 34.550 32.500 -0.475 0.000 1.359 355 K HN 0.368 nan 8.250 nan 0.000 0.441 356 P HA -0.125 nan 4.420 nan 0.000 0.261 356 P C 0.368 177.709 177.300 0.068 0.000 1.165 356 P CA 0.391 63.513 63.100 0.037 0.000 0.759 356 P CB 0.276 32.013 31.700 0.060 0.000 0.772 357 M N 0.957 120.639 119.600 0.137 0.000 2.562 357 M HA 0.074 4.562 4.480 0.012 0.000 0.257 357 M C 0.378 176.748 176.300 0.116 0.000 1.099 357 M CA 1.104 56.488 55.300 0.141 0.000 1.099 357 M CB 0.167 32.889 32.600 0.204 0.000 1.427 357 M HN 0.108 nan 8.290 nan 0.000 0.489 358 S N 0.554 116.373 115.700 0.199 0.000 2.561 358 S HA 0.479 4.956 4.470 0.012 0.000 0.303 358 S C -2.199 172.447 174.600 0.076 0.000 1.110 358 S CA -1.437 56.897 58.200 0.223 0.000 1.034 358 S CB 1.637 65.166 63.200 0.548 0.000 1.010 358 S HN -0.035 nan 8.310 nan 0.000 0.482 359 P HA -0.042 nan 4.420 nan 0.000 0.226 359 P C -0.161 176.950 177.300 -0.315 0.000 1.146 359 P CA 1.154 64.091 63.100 -0.272 0.000 0.773 359 P CB -0.105 31.313 31.700 -0.469 0.000 0.772 360 Y N -1.819 118.534 120.300 0.088 0.000 2.524 360 Y HA 0.147 4.706 4.550 0.015 0.000 0.266 360 Y C 0.696 176.612 175.900 0.027 0.000 1.180 360 Y CA -0.708 57.419 58.100 0.045 0.000 1.244 360 Y CB 0.025 38.462 38.460 -0.039 0.000 1.125 360 Y HN -0.138 nan 8.280 nan 0.000 0.524 361 D N 1.771 122.254 120.400 0.138 0.000 2.256 361 D HA 0.151 4.798 4.640 0.012 0.000 0.250 361 D C -0.253 176.107 176.300 0.100 0.000 1.093 361 D CA 0.192 54.236 54.000 0.074 0.000 0.882 361 D CB 1.187 42.034 40.800 0.079 0.000 1.185 361 D HN 0.362 nan 8.370 nan 0.000 0.437 362 E N 0.423 120.685 120.200 0.104 0.000 2.221 362 E HA 0.559 4.916 4.350 0.012 0.000 0.268 362 E C -0.852 175.903 176.600 0.258 0.000 0.933 362 E CA -0.805 55.716 56.400 0.202 0.000 0.809 362 E CB 1.800 31.660 29.700 0.267 0.000 1.190 362 E HN 0.176 nan 8.360 nan 0.000 0.406 363 S N 1.262 117.112 115.700 0.249 0.000 2.540 363 S HA 0.516 4.993 4.470 0.012 0.000 0.275 363 S C -1.042 173.572 174.600 0.022 0.000 1.123 363 S CA -0.942 57.350 58.200 0.153 0.000 0.907 363 S CB 1.294 64.553 63.200 0.099 0.000 1.081 363 S HN 0.287 nan 8.310 nan 0.000 0.476 364 R N 2.014 122.410 120.500 -0.173 0.000 2.545 364 R HA 0.308 4.656 4.340 0.012 0.000 0.289 364 R C -1.327 174.749 176.300 -0.373 0.000 1.327 364 R CA -0.440 55.452 56.100 -0.347 0.000 1.040 364 R CB 0.957 30.727 30.300 -0.883 0.000 1.176 364 R HN 0.479 nan 8.270 nan 0.000 0.518 365 V N 4.009 123.901 119.914 -0.036 0.000 2.439 365 V HA 0.241 4.368 4.120 0.012 0.000 0.271 365 V C -0.058 176.217 176.094 0.302 0.000 1.040 365 V CA -0.203 62.127 62.300 0.049 0.000 1.002 365 V CB 0.061 31.929 31.823 0.074 0.000 1.000 365 V HN 0.429 nan 8.190 nan 0.000 0.477 366 W N 2.518 123.826 121.300 0.013 0.000 2.804 366 W HA 0.594 5.261 4.660 0.012 0.000 0.352 366 W C -0.016 176.544 176.519 0.068 0.000 1.153 366 W CA -1.606 55.755 57.345 0.027 0.000 1.119 366 W CB 1.124 30.595 29.460 0.018 0.000 1.448 366 W HN 0.693 nan 8.180 nan 0.000 0.600 367 D N -1.149 119.433 120.400 0.304 0.000 2.564 367 D HA 0.161 4.808 4.640 0.012 0.000 0.273 367 D C 0.512 176.968 176.300 0.260 0.000 1.192 367 D CA -0.379 53.745 54.000 0.207 0.000 1.080 367 D CB 0.529 41.389 40.800 0.100 0.000 1.160 367 D HN 0.182 nan 8.370 nan 0.000 0.607 368 D N -1.324 119.146 120.400 0.117 0.000 2.389 368 D HA -0.136 4.512 4.640 0.012 0.000 0.221 368 D C 0.538 176.656 176.300 -0.302 0.000 0.974 368 D CA 1.021 54.977 54.000 -0.074 0.000 0.923 368 D CB -0.008 40.668 40.800 -0.206 0.000 0.892 368 D HN 0.413 nan 8.370 nan 0.000 0.518 369 H N -0.205 118.895 119.070 0.050 0.000 2.893 369 H HA 0.082 4.646 4.556 0.012 0.000 0.270 369 H C -0.308 174.970 175.328 -0.085 0.000 1.095 369 H CA -0.072 55.966 56.048 -0.016 0.000 1.186 369 H CB 0.940 30.678 29.762 -0.040 0.000 1.562 369 H HN -0.036 nan 8.280 nan 0.000 0.536 370 D N 0.831 121.240 120.400 0.016 0.000 2.914 370 D HA -0.135 4.513 4.640 0.012 0.000 0.226 370 D C -0.268 175.492 176.300 -0.900 0.000 1.112 370 D CA 0.292 54.101 54.000 -0.318 0.000 0.778 370 D CB -1.126 39.515 40.800 -0.266 0.000 1.095 370 D HN 0.358 nan 8.370 nan 0.000 0.436 371 R N 0.506 120.691 120.500 -0.524 0.000 2.387 371 R HA 0.420 4.767 4.340 0.012 0.000 0.314 371 R C -0.776 175.288 176.300 -0.393 0.000 0.958 371 R CA -0.971 54.845 56.100 -0.473 0.000 0.846 371 R CB 0.821 31.009 30.300 -0.187 0.000 1.147 371 R HN -0.029 nan 8.270 nan 0.000 0.447 372 D N 2.298 122.468 120.400 -0.382 0.000 2.422 372 D HA -0.057 4.590 4.640 0.012 0.000 0.283 372 D C 0.488 176.816 176.300 0.046 0.000 1.428 372 D CA 0.345 54.340 54.000 -0.008 0.000 1.117 372 D CB 0.158 40.979 40.800 0.034 0.000 1.120 372 D HN 0.101 nan 8.370 nan 0.000 0.543 373 V N 2.721 122.704 119.914 0.114 0.000 3.083 373 V HA -0.157 3.971 4.120 0.012 0.000 0.303 373 V C 0.641 176.770 176.094 0.058 0.000 1.151 373 V CA 0.024 62.369 62.300 0.075 0.000 1.275 373 V CB 0.447 32.323 31.823 0.088 0.000 0.950 373 V HN 0.466 nan 8.190 nan 0.000 0.506 374 K N 6.257 126.679 120.400 0.037 0.000 2.451 374 K HA 0.173 4.501 4.320 0.012 0.000 0.280 374 K C -2.349 174.273 176.600 0.037 0.000 1.020 374 K CA -1.082 55.223 56.287 0.031 0.000 1.008 374 K CB -0.006 32.507 32.500 0.020 0.000 0.917 374 K HN 0.538 nan 8.250 nan 0.000 0.478 375 P HA -0.194 nan 4.420 nan 0.000 0.259 375 P C 0.731 178.052 177.300 0.035 0.000 1.155 375 P CA 1.420 64.545 63.100 0.041 0.000 0.759 375 P CB 0.310 32.033 31.700 0.038 0.000 0.753 376 G N 1.915 110.737 108.800 0.038 0.000 2.268 376 G HA2 -0.211 3.756 3.960 0.012 0.000 0.240 376 G HA3 -0.211 3.756 3.960 0.012 0.000 0.240 376 G C 0.302 175.216 174.900 0.024 0.000 1.010 376 G CA -0.308 44.810 45.100 0.030 0.000 0.618 376 G HN 0.505 nan 8.290 nan 0.000 0.516 377 E N 1.128 121.342 120.200 0.025 0.000 2.392 377 E HA 0.435 4.793 4.350 0.012 0.000 0.256 377 E C 0.386 176.993 176.600 0.011 0.000 1.145 377 E CA 0.216 56.626 56.400 0.017 0.000 0.929 377 E CB 0.502 30.213 29.700 0.019 0.000 0.998 377 E HN 0.203 nan 8.360 nan 0.000 0.442 378 T N 0.202 114.752 114.554 -0.006 0.000 2.913 378 T HA 0.609 4.966 4.350 0.012 0.000 0.287 378 T C 0.135 174.803 174.700 -0.052 0.000 1.008 378 T CA -0.044 62.038 62.100 -0.029 0.000 1.067 378 T CB 1.148 69.991 68.868 -0.040 0.000 0.996 378 T HN 0.581 nan 8.240 nan 0.000 0.513 379 G N 0.847 109.594 108.800 -0.088 0.000 2.430 379 G HA2 0.328 4.296 3.960 0.012 0.000 0.300 379 G HA3 0.328 4.296 3.960 0.012 0.000 0.300 379 G C -1.722 173.068 174.900 -0.183 0.000 1.330 379 G CA -0.879 44.130 45.100 -0.152 0.000 0.813 379 G HN 0.682 nan 8.290 nan 0.000 0.487 380 H N -0.222 118.867 119.070 0.031 0.000 2.722 380 H HA 0.327 4.891 4.556 0.013 0.000 0.328 380 H C -0.152 175.133 175.328 -0.072 0.000 1.067 380 H CA -0.046 55.994 56.048 -0.015 0.000 1.447 380 H CB 1.900 31.657 29.762 -0.008 0.000 1.469 380 H HN 0.341 nan 8.280 nan 0.000 0.544 381 L N 4.445 125.683 121.223 0.026 0.000 2.305 381 L HA 0.265 4.612 4.340 0.012 0.000 0.281 381 L C -1.155 175.620 176.870 -0.159 0.000 1.085 381 L CA -0.280 54.532 54.840 -0.046 0.000 0.813 381 L CB 0.406 42.496 42.059 0.053 0.000 1.157 381 L HN 0.358 nan 8.230 nan 0.000 0.436 382 L N 4.401 125.486 121.223 -0.230 0.000 2.401 382 L HA 0.749 5.096 4.340 0.012 0.000 0.266 382 L C -0.099 176.801 176.870 0.049 0.000 0.991 382 L CA -0.157 54.550 54.840 -0.222 0.000 0.818 382 L CB 2.176 43.909 42.059 -0.543 0.000 1.321 382 L HN 0.653 nan 8.230 nan 0.000 0.413 383 T N 1.863 116.539 114.554 0.203 0.000 2.883 383 T HA 0.787 5.144 4.350 0.012 0.000 0.296 383 T C -1.476 173.260 174.700 0.061 0.000 1.117 383 T CA -0.622 61.612 62.100 0.223 0.000 1.006 383 T CB 1.630 70.557 68.868 0.098 0.000 1.191 383 T HN 0.651 nan 8.240 nan 0.000 0.508 384 R N 1.046 121.459 120.500 -0.145 0.000 2.566 384 R HA 0.656 5.003 4.340 0.012 0.000 0.271 384 R C -0.851 175.361 176.300 -0.146 0.000 1.071 384 R CA -0.343 55.544 56.100 -0.354 0.000 0.915 384 R CB 1.623 31.282 30.300 -1.069 0.000 1.228 384 R HN 1.000 nan 8.270 nan 0.000 0.449 385 G N 2.455 111.228 108.800 -0.045 0.000 2.488 385 G HA2 0.266 4.234 3.960 0.012 0.000 0.301 385 G HA3 0.266 4.234 3.960 0.012 0.000 0.301 385 G C -2.723 172.173 174.900 -0.006 0.000 1.339 385 G CA -0.852 44.221 45.100 -0.046 0.000 0.803 385 G HN 0.355 nan 8.290 nan 0.000 0.482 386 P HA 0.059 nan 4.420 nan 0.000 0.225 386 P C 0.254 177.579 177.300 0.041 0.000 1.148 386 P CA 1.251 63.822 63.100 -0.882 0.000 0.779 386 P CB -0.153 30.857 31.700 -1.150 0.000 0.780 387 Y N -5.065 115.375 120.300 0.234 0.000 2.742 387 Y HA 0.519 5.076 4.550 0.012 0.000 0.248 387 Y C -0.515 175.627 175.900 0.404 0.000 1.132 387 Y CA -0.837 57.488 58.100 0.376 0.000 1.142 387 Y CB -0.609 38.038 38.460 0.312 0.000 1.222 387 Y HN -0.388 nan 8.280 nan 0.000 0.575 388 T N 4.446 119.122 114.554 0.203 0.000 2.797 388 T HA 0.501 4.858 4.350 0.012 0.000 0.279 388 T C 0.387 175.105 174.700 0.030 0.000 0.991 388 T CA -0.716 61.418 62.100 0.057 0.000 0.979 388 T CB 1.213 70.031 68.868 -0.084 0.000 0.943 388 T HN 0.470 nan 8.240 nan 0.000 0.444 389 I N 0.849 121.326 120.570 -0.154 0.000 3.194 389 I HA 0.373 4.551 4.170 0.012 0.000 0.283 389 I C 0.884 176.621 176.117 -0.633 0.000 1.199 389 I CA -0.376 60.639 61.300 -0.475 0.000 1.328 389 I CB 0.664 38.444 38.000 -0.366 0.000 1.404 389 I HN 0.376 nan 8.210 nan 0.000 0.618 390 R N 1.975 121.875 120.500 -1.000 0.000 2.476 390 R HA 0.410 4.758 4.340 0.012 0.000 0.276 390 R C 0.057 175.328 176.300 -1.715 0.000 0.941 390 R CA 0.141 55.509 56.100 -1.219 0.000 1.088 390 R CB 0.803 30.520 30.300 -0.971 0.000 1.216 390 R HN 0.972 nan 8.270 nan 0.000 0.533 391 G N -0.049 107.986 108.800 -1.275 0.000 2.633 391 G HA2 0.299 4.267 3.960 0.012 0.000 0.299 391 G HA3 0.299 4.267 3.960 0.012 0.000 0.299 391 G C -1.462 173.302 174.900 -0.227 0.000 1.501 391 G CA -0.728 43.911 45.100 -0.769 0.000 0.887 391 G HN -0.072 nan 8.290 nan 0.000 0.561 392 Y N 0.047 120.458 120.300 0.185 0.000 2.330 392 Y HA 0.357 4.914 4.550 0.013 0.000 0.341 392 Y C 0.846 176.877 175.900 0.219 0.000 1.278 392 Y CA 0.111 58.355 58.100 0.240 0.000 1.453 392 Y CB 0.616 39.274 38.460 0.331 0.000 1.342 392 Y HN 0.610 nan 8.280 nan 0.000 0.590 393 Y N 2.612 123.105 120.300 0.321 0.000 2.511 393 Y HA 0.033 4.591 4.550 0.012 0.000 0.332 393 Y C 0.411 176.449 175.900 0.230 0.000 1.177 393 Y CA -1.132 57.078 58.100 0.183 0.000 1.422 393 Y CB 0.176 38.695 38.460 0.099 0.000 1.271 393 Y HN 0.559 nan 8.280 nan 0.000 0.550 394 K N 3.702 123.846 120.400 -0.426 0.000 3.903 394 K HA -0.139 4.188 4.320 0.012 0.000 0.275 394 K C -0.705 175.957 176.600 0.104 0.000 0.825 394 K CA 0.896 57.001 56.287 -0.304 0.000 0.684 394 K CB -1.518 30.573 32.500 -0.681 0.000 1.707 394 K HN 0.642 nan 8.250 nan 0.000 0.435 395 A N 1.325 124.233 122.820 0.146 0.000 3.307 395 A HA 0.169 4.497 4.320 0.012 0.000 0.289 395 A C 0.829 178.520 177.584 0.178 0.000 1.138 395 A CA -0.712 51.446 52.037 0.202 0.000 0.860 395 A CB 0.438 19.608 19.000 0.282 0.000 1.318 395 A HN 0.415 nan 8.150 nan 0.000 0.551 396 E N 0.610 120.876 120.200 0.111 0.000 2.049 396 E HA -0.237 4.121 4.350 0.012 0.000 0.198 396 E C 1.382 178.054 176.600 0.121 0.000 1.007 396 E CA 1.908 58.364 56.400 0.092 0.000 0.809 396 E CB 0.146 29.879 29.700 0.054 0.000 0.749 396 E HN 0.856 nan 8.360 nan 0.000 0.450 397 E N 0.003 120.274 120.200 0.119 0.000 2.007 397 E HA -0.251 4.106 4.350 0.012 0.000 0.203 397 E C 2.138 178.844 176.600 0.177 0.000 1.020 397 E CA 1.449 57.922 56.400 0.123 0.000 0.845 397 E CB -0.322 29.439 29.700 0.102 0.000 0.779 397 E HN 0.260 nan 8.360 nan 0.000 0.466 398 H N 0.650 119.775 119.070 0.092 0.000 2.460 398 H HA -0.107 4.457 4.556 0.012 0.000 0.297 398 H C 1.647 177.116 175.328 0.236 0.000 1.103 398 H CA 1.721 57.837 56.048 0.113 0.000 1.292 398 H CB -0.063 29.726 29.762 0.045 0.000 1.376 398 H HN 0.087 nan 8.280 nan 0.000 0.531 399 N N -0.519 118.377 118.700 0.328 0.000 2.270 399 N HA -0.033 4.715 4.740 0.012 0.000 0.181 399 N C 1.855 177.545 175.510 0.300 0.000 1.016 399 N CA 1.028 54.325 53.050 0.412 0.000 0.870 399 N CB -0.303 38.368 38.487 0.306 0.000 0.979 399 N HN 0.462 nan 8.380 nan 0.000 0.431 400 A N 0.722 123.642 122.820 0.167 0.000 1.855 400 A HA 0.087 4.415 4.320 0.012 0.000 0.215 400 A C 2.246 179.876 177.584 0.076 0.000 1.191 400 A CA 1.745 53.852 52.037 0.116 0.000 0.613 400 A CB -1.045 18.002 19.000 0.079 0.000 0.829 400 A HN 0.275 nan 8.150 nan 0.000 0.442 401 A N -0.869 121.962 122.820 0.018 0.000 2.019 401 A HA -0.009 4.318 4.320 0.012 0.000 0.219 401 A C 2.290 179.787 177.584 -0.144 0.000 1.164 401 A CA 2.018 54.016 52.037 -0.064 0.000 0.644 401 A CB -0.501 18.439 19.000 -0.100 0.000 0.805 401 A HN 0.440 nan 8.150 nan 0.000 0.449 402 S N -1.704 113.902 115.700 -0.157 0.000 2.486 402 S HA 0.333 4.810 4.470 0.012 0.000 0.220 402 S C -0.173 174.134 174.600 -0.487 0.000 1.011 402 S CA 0.039 58.045 58.200 -0.324 0.000 0.921 402 S CB -0.042 63.006 63.200 -0.254 0.000 0.785 402 S HN 0.415 nan 8.310 nan 0.000 0.517 403 F N 1.830 121.807 119.950 0.046 0.000 2.520 403 F HA 0.401 4.935 4.527 0.012 0.000 0.322 403 F C 0.793 176.624 175.800 0.051 0.000 1.103 403 F CA -1.219 56.812 58.000 0.051 0.000 0.926 403 F CB 1.144 40.158 39.000 0.023 0.000 1.154 403 F HN -0.136 nan 8.300 nan 0.000 0.453 404 T N -1.805 112.899 114.554 0.249 0.000 2.754 404 T HA 0.160 4.517 4.350 0.012 0.000 0.286 404 T C 0.973 175.799 174.700 0.210 0.000 0.997 404 T CA -0.587 61.647 62.100 0.223 0.000 0.982 404 T CB 0.839 69.867 68.868 0.267 0.000 1.027 404 T HN 0.560 nan 8.240 nan 0.000 0.529 405 E N 0.822 121.128 120.200 0.178 0.000 2.204 405 E HA -0.093 4.265 4.350 0.012 0.000 0.194 405 E C 1.612 178.291 176.600 0.132 0.000 0.989 405 E CA 1.064 57.540 56.400 0.127 0.000 0.824 405 E CB -0.252 29.510 29.700 0.104 0.000 0.756 405 E HN 0.818 nan 8.360 nan 0.000 0.477 406 D N -0.262 120.263 120.400 0.208 0.000 2.349 406 D HA 0.023 4.670 4.640 0.012 0.000 0.224 406 D C 1.045 177.448 176.300 0.172 0.000 1.029 406 D CA 0.703 54.843 54.000 0.232 0.000 0.879 406 D CB 0.110 41.143 40.800 0.388 0.000 0.906 406 D HN 0.189 nan 8.370 nan 0.000 0.528 407 G N 0.603 109.484 108.800 0.135 0.000 2.137 407 G HA2 -0.272 3.696 3.960 0.012 0.000 0.237 407 G HA3 -0.272 3.696 3.960 0.012 0.000 0.237 407 G C -0.274 174.637 174.900 0.018 0.000 1.002 407 G CA -0.474 44.640 45.100 0.022 0.000 0.702 407 G HN 0.308 nan 8.290 nan 0.000 0.515 408 F N 0.508 120.531 119.950 0.122 0.000 2.404 408 F HA 0.543 5.077 4.527 0.012 0.000 0.358 408 F C 0.747 176.596 175.800 0.083 0.000 1.120 408 F CA -1.179 56.858 58.000 0.061 0.000 1.144 408 F CB 0.655 39.596 39.000 -0.099 0.000 1.133 408 F HN 0.232 nan 8.300 nan 0.000 0.495 409 Y N 4.784 125.137 120.300 0.090 0.000 2.411 409 Y HA 0.291 4.848 4.550 0.012 0.000 0.333 409 Y C 0.124 175.889 175.900 -0.225 0.000 1.186 409 Y CA -1.031 56.936 58.100 -0.223 0.000 1.381 409 Y CB 0.518 38.880 38.460 -0.164 0.000 1.273 409 Y HN 0.448 nan 8.280 nan 0.000 0.546 410 R N 4.684 124.545 120.500 -1.067 0.000 2.391 410 R HA 0.069 4.416 4.340 0.012 0.000 0.310 410 R C 1.384 176.956 176.300 -1.214 0.000 1.174 410 R CA 0.534 56.121 56.100 -0.855 0.000 1.118 410 R CB 0.235 30.225 30.300 -0.518 0.000 1.134 410 R HN 0.987 nan 8.270 nan 0.000 0.524 411 T N -0.462 113.513 114.554 -0.966 0.000 2.822 411 T HA -0.163 4.195 4.350 0.012 0.000 0.270 411 T C 1.524 176.116 174.700 -0.180 0.000 1.064 411 T CA 1.566 63.361 62.100 -0.508 0.000 1.131 411 T CB -0.096 68.725 68.868 -0.078 0.000 0.858 411 T HN 0.769 nan 8.240 nan 0.000 0.483 412 G N 0.959 109.662 108.800 -0.162 0.000 2.159 412 G HA2 -0.186 3.781 3.960 0.012 0.000 0.256 412 G HA3 -0.186 3.781 3.960 0.012 0.000 0.256 412 G C -0.298 174.636 174.900 0.057 0.000 0.977 412 G CA 0.231 45.313 45.100 -0.031 0.000 0.652 412 G HN 0.677 nan 8.290 nan 0.000 0.531 413 D N -0.379 120.069 120.400 0.081 0.000 2.326 413 D HA 0.617 5.264 4.640 0.012 0.000 0.251 413 D C 0.216 176.550 176.300 0.058 0.000 1.023 413 D CA -0.326 53.730 54.000 0.092 0.000 0.966 413 D CB 1.774 42.681 40.800 0.180 0.000 1.156 413 D HN 0.164 nan 8.370 nan 0.000 0.494 414 I N 1.537 122.106 120.570 -0.003 0.000 2.389 414 I HA 0.248 4.425 4.170 0.012 0.000 0.288 414 I C 0.078 176.152 176.117 -0.071 0.000 0.999 414 I CA -0.625 60.641 61.300 -0.057 0.000 1.129 414 I CB 1.651 39.598 38.000 -0.088 0.000 1.288 414 I HN 0.151 nan 8.210 nan 0.000 0.444 415 V N 4.246 124.127 119.914 -0.055 0.000 3.165 415 V HA 0.764 4.892 4.120 0.012 0.000 0.309 415 V C -1.322 174.759 176.094 -0.022 0.000 1.267 415 V CA -0.976 61.296 62.300 -0.048 0.000 1.067 415 V CB 2.369 34.181 31.823 -0.019 0.000 1.082 415 V HN 0.871 nan 8.190 nan 0.000 0.451 416 R N 1.157 121.654 120.500 -0.005 0.000 2.533 416 R HA 0.732 5.079 4.340 0.012 0.000 0.288 416 R C -1.700 174.624 176.300 0.040 0.000 1.039 416 R CA -0.819 55.289 56.100 0.014 0.000 0.909 416 R CB 1.635 31.938 30.300 0.004 0.000 1.195 416 R HN 0.803 nan 8.270 nan 0.000 0.438 417 L N 2.514 123.771 121.223 0.056 0.000 2.397 417 L HA 0.272 4.620 4.340 0.012 0.000 0.271 417 L C 0.709 177.625 176.870 0.077 0.000 1.148 417 L CA -0.314 54.575 54.840 0.080 0.000 0.825 417 L CB 1.547 43.657 42.059 0.085 0.000 1.117 417 L HN 0.737 nan 8.230 nan 0.000 0.456 418 T N 1.939 116.554 114.554 0.102 0.000 2.904 418 T HA 0.153 4.510 4.350 0.012 0.000 0.290 418 T C 1.094 175.840 174.700 0.077 0.000 1.018 418 T CA -0.492 61.655 62.100 0.079 0.000 1.075 418 T CB 0.500 69.421 68.868 0.089 0.000 0.986 418 T HN 0.540 nan 8.240 nan 0.000 0.523 419 R N 2.501 123.029 120.500 0.048 0.000 2.400 419 R HA 0.005 4.352 4.340 0.012 0.000 0.207 419 R C -0.026 176.306 176.300 0.054 0.000 1.192 419 R CA 0.523 56.651 56.100 0.046 0.000 1.181 419 R CB -0.208 30.110 30.300 0.029 0.000 0.947 419 R HN 0.608 nan 8.270 nan 0.000 0.479 420 D N -2.089 118.359 120.400 0.081 0.000 2.680 420 D HA 0.108 4.756 4.640 0.012 0.000 0.295 420 D C 1.363 177.762 176.300 0.166 0.000 1.097 420 D CA 0.831 54.893 54.000 0.103 0.000 0.952 420 D CB 0.131 40.975 40.800 0.072 0.000 1.491 420 D HN 0.197 nan 8.370 nan 0.000 0.486 421 G N -1.034 107.902 108.800 0.227 0.000 3.859 421 G HA2 -0.078 3.889 3.960 0.012 0.000 0.220 421 G HA3 -0.078 3.889 3.960 0.012 0.000 0.220 421 G C -0.585 174.462 174.900 0.245 0.000 0.892 421 G CA -0.656 44.570 45.100 0.210 0.000 0.858 421 G HN 0.064 nan 8.290 nan 0.000 0.625 422 Y N 0.973 121.312 120.300 0.064 0.000 2.379 422 Y HA 0.627 5.186 4.550 0.016 0.000 0.337 422 Y C 1.180 177.123 175.900 0.072 0.000 1.238 422 Y CA -0.364 57.779 58.100 0.072 0.000 1.405 422 Y CB 0.532 39.028 38.460 0.059 0.000 1.310 422 Y HN 0.021 nan 8.280 nan 0.000 0.569 423 I N 2.006 122.699 120.570 0.205 0.000 2.460 423 I HA 0.379 4.557 4.170 0.012 0.000 0.298 423 I C -0.990 175.186 176.117 0.098 0.000 0.989 423 I CA -0.999 60.390 61.300 0.148 0.000 1.173 423 I CB 1.629 39.748 38.000 0.198 0.000 1.338 423 I HN 0.121 nan 8.210 nan 0.000 0.456 424 V N 6.493 126.426 119.914 0.032 0.000 2.305 424 V HA 0.208 4.336 4.120 0.012 0.000 0.275 424 V C 0.167 176.203 176.094 -0.097 0.000 1.020 424 V CA -0.699 61.590 62.300 -0.018 0.000 0.811 424 V CB 1.320 33.144 31.823 0.001 0.000 1.031 424 V HN 0.415 nan 8.190 nan 0.000 0.439 425 V N 3.771 123.559 119.914 -0.210 0.000 2.763 425 V HA 0.027 4.155 4.120 0.012 0.000 0.306 425 V C 1.313 177.299 176.094 -0.180 0.000 1.059 425 V CA 0.755 62.866 62.300 -0.315 0.000 1.138 425 V CB 1.383 32.878 31.823 -0.547 0.000 0.940 425 V HN 1.041 nan 8.190 nan 0.000 0.489 426 E N 2.064 122.174 120.200 -0.150 0.000 2.256 426 E HA 0.389 4.747 4.350 0.012 0.000 0.198 426 E C 0.655 177.205 176.600 -0.085 0.000 0.908 426 E CA 0.792 57.135 56.400 -0.095 0.000 0.915 426 E CB 0.984 30.641 29.700 -0.071 0.000 0.890 426 E HN 0.958 nan 8.360 nan 0.000 0.484 427 G N 0.138 108.882 108.800 -0.093 0.000 2.350 427 G HA2 0.070 4.037 3.960 0.012 0.000 0.304 427 G HA3 0.070 4.037 3.960 0.012 0.000 0.304 427 G C -1.435 173.445 174.900 -0.032 0.000 1.421 427 G CA -0.958 44.106 45.100 -0.061 0.000 0.934 427 G HN 0.017 nan 8.290 nan 0.000 0.632 428 R N 0.192 120.690 120.500 -0.003 0.000 2.643 428 R HA 0.432 4.779 4.340 0.012 0.000 0.270 428 R C 1.781 178.100 176.300 0.032 0.000 1.061 428 R CA 0.339 56.457 56.100 0.029 0.000 1.107 428 R CB 1.004 31.331 30.300 0.044 0.000 0.999 428 R HN 0.833 nan 8.270 nan 0.000 0.460 429 A N 3.032 125.886 122.820 0.057 0.000 1.908 429 A HA -0.226 4.101 4.320 0.012 0.000 0.218 429 A C 1.838 179.454 177.584 0.053 0.000 1.181 429 A CA 1.591 53.675 52.037 0.078 0.000 0.627 429 A CB -0.203 18.869 19.000 0.119 0.000 0.818 429 A HN 0.565 nan 8.150 nan 0.000 0.445 430 K N 0.061 120.486 120.400 0.042 0.000 2.280 430 K HA -0.081 4.247 4.320 0.012 0.000 0.202 430 K C 0.641 177.254 176.600 0.021 0.000 1.047 430 K CA 1.347 57.651 56.287 0.029 0.000 0.942 430 K CB -0.138 32.379 32.500 0.027 0.000 0.739 430 K HN 0.469 nan 8.250 nan 0.000 0.457 431 D N -0.238 120.173 120.400 0.018 0.000 2.339 431 D HA -0.036 4.611 4.640 0.012 0.000 0.217 431 D C 0.191 176.497 176.300 0.010 0.000 1.050 431 D CA 0.136 54.141 54.000 0.007 0.000 0.856 431 D CB 0.078 40.877 40.800 -0.002 0.000 0.922 431 D HN 0.252 nan 8.370 nan 0.000 0.518 432 Q N 0.694 120.506 119.800 0.019 0.000 2.392 432 Q HA 0.186 4.533 4.340 0.012 0.000 0.262 432 Q C -0.427 175.589 176.000 0.028 0.000 1.003 432 Q CA 0.147 55.964 55.803 0.022 0.000 0.888 432 Q CB 0.709 29.464 28.738 0.028 0.000 1.260 432 Q HN 0.105 nan 8.270 nan 0.000 0.435 433 I N 3.849 124.440 120.570 0.036 0.000 2.359 433 I HA 0.114 4.291 4.170 0.012 0.000 0.284 433 I C -0.385 175.764 176.117 0.053 0.000 1.018 433 I CA -0.676 60.649 61.300 0.042 0.000 1.173 433 I CB 0.980 39.006 38.000 0.043 0.000 1.326 433 I HN 0.587 nan 8.210 nan 0.000 0.462 434 N N 7.132 125.858 118.700 0.043 0.000 2.671 434 N HA 0.029 4.777 4.740 0.012 0.000 0.274 434 N C -0.231 175.305 175.510 0.043 0.000 1.188 434 N CA -0.107 52.966 53.050 0.039 0.000 1.065 434 N CB 0.290 38.794 38.487 0.028 0.000 1.415 434 N HN 0.478 nan 8.380 nan 0.000 0.511 435 R N 2.713 123.247 120.500 0.058 0.000 2.239 435 R HA 0.368 4.715 4.340 0.012 0.000 0.332 435 R C 0.101 176.426 176.300 0.042 0.000 0.988 435 R CA -0.275 55.863 56.100 0.064 0.000 0.859 435 R CB 0.091 30.449 30.300 0.097 0.000 1.148 435 R HN 0.670 nan 8.270 nan 0.000 0.482 436 G N 3.061 111.882 108.800 0.035 0.000 2.334 436 G HA2 -0.236 3.732 3.960 0.012 0.000 0.279 436 G HA3 -0.236 3.732 3.960 0.012 0.000 0.279 436 G C 0.890 175.776 174.900 -0.023 0.000 0.918 436 G CA 0.722 45.832 45.100 0.017 0.000 1.314 436 G HN 1.240 nan 8.290 nan 0.000 0.463 437 G N -0.681 108.106 108.800 -0.021 0.000 2.284 437 G HA2 -0.304 3.664 3.960 0.012 0.000 0.261 437 G HA3 -0.304 3.664 3.960 0.012 0.000 0.261 437 G C 0.390 175.242 174.900 -0.081 0.000 0.997 437 G CA 1.068 46.140 45.100 -0.046 0.000 0.621 437 G HN 0.938 nan 8.290 nan 0.000 0.534 438 E N 0.409 120.547 120.200 -0.103 0.000 2.283 438 E HA 0.432 4.790 4.350 0.012 0.000 0.271 438 E C -0.004 176.596 176.600 0.001 0.000 1.031 438 E CA -0.612 55.697 56.400 -0.151 0.000 0.868 438 E CB 1.412 30.893 29.700 -0.366 0.000 1.094 438 E HN 0.368 nan 8.360 nan 0.000 0.401 439 K N 2.381 122.806 120.400 0.042 0.000 2.354 439 K HA 0.261 4.588 4.320 0.012 0.000 0.257 439 K C -1.147 175.542 176.600 0.149 0.000 1.062 439 K CA -0.399 55.932 56.287 0.075 0.000 0.971 439 K CB 0.480 33.003 32.500 0.039 0.000 1.305 439 K HN 0.158 nan 8.250 nan 0.000 0.449 440 V N 3.531 123.533 119.914 0.146 0.000 2.406 440 V HA 0.283 4.410 4.120 0.012 0.000 0.272 440 V C 0.231 176.359 176.094 0.055 0.000 1.043 440 V CA -0.779 61.599 62.300 0.130 0.000 0.915 440 V CB 1.047 32.944 31.823 0.123 0.000 0.988 440 V HN 0.816 nan 8.190 nan 0.000 0.466 441 A N 4.377 127.216 122.820 0.032 0.000 2.310 441 A HA 0.654 4.981 4.320 0.012 0.000 0.300 441 A C 1.344 178.926 177.584 -0.003 0.000 1.269 441 A CA 0.260 52.301 52.037 0.006 0.000 0.909 441 A CB 0.696 19.693 19.000 -0.006 0.000 1.144 441 A HN 1.178 nan 8.150 nan 0.000 0.540 442 A N 1.921 124.739 122.820 -0.002 0.000 1.877 442 A HA -0.146 4.181 4.320 0.012 0.000 0.216 442 A C 1.973 179.554 177.584 -0.004 0.000 1.186 442 A CA 1.696 53.731 52.037 -0.003 0.000 0.620 442 A CB -0.416 18.579 19.000 -0.007 0.000 0.822 442 A HN 0.847 nan 8.150 nan 0.000 0.443 443 E N 0.335 120.527 120.200 -0.013 0.000 2.130 443 E HA -0.282 4.075 4.350 0.012 0.000 0.196 443 E C 1.934 178.520 176.600 -0.023 0.000 0.998 443 E CA 1.805 58.195 56.400 -0.017 0.000 0.806 443 E CB -0.304 29.377 29.700 -0.031 0.000 0.738 443 E HN 0.790 nan 8.360 nan 0.000 0.459 444 E N -0.032 120.152 120.200 -0.028 0.000 2.058 444 E HA -0.175 4.183 4.350 0.012 0.000 0.194 444 E C 2.184 178.797 176.600 0.022 0.000 0.997 444 E CA 1.918 58.294 56.400 -0.040 0.000 0.801 444 E CB 0.038 29.723 29.700 -0.025 0.000 0.746 444 E HN 0.164 nan 8.360 nan 0.000 0.450 445 V N 1.144 121.097 119.914 0.065 0.000 2.407 445 V HA -0.235 3.892 4.120 0.012 0.000 0.248 445 V C 2.139 178.310 176.094 0.128 0.000 1.055 445 V CA 2.236 64.611 62.300 0.125 0.000 1.049 445 V CB -0.623 31.231 31.823 0.052 0.000 0.662 445 V HN 0.287 nan 8.190 nan 0.000 0.455 446 E N 0.467 120.708 120.200 0.068 0.000 2.077 446 E HA -0.248 4.110 4.350 0.012 0.000 0.193 446 E C 2.137 178.778 176.600 0.069 0.000 0.989 446 E CA 1.471 57.912 56.400 0.069 0.000 0.800 446 E CB -0.288 29.439 29.700 0.044 0.000 0.746 446 E HN 0.614 nan 8.360 nan 0.000 0.452 447 N N 0.161 118.869 118.700 0.014 0.000 2.166 447 N HA -0.190 4.558 4.740 0.012 0.000 0.186 447 N C 1.714 177.236 175.510 0.019 0.000 1.019 447 N CA 1.254 54.282 53.050 -0.037 0.000 0.856 447 N CB 0.023 38.434 38.487 -0.128 0.000 0.993 447 N HN 0.212 nan 8.380 nan 0.000 0.426 448 H N 0.240 119.351 119.070 0.069 0.000 2.293 448 H HA -0.015 4.549 4.556 0.013 0.000 0.300 448 H C 2.063 177.548 175.328 0.262 0.000 1.082 448 H CA 1.340 57.470 56.048 0.136 0.000 1.308 448 H CB -0.501 29.324 29.762 0.104 0.000 1.375 448 H HN 0.233 nan 8.280 nan 0.000 0.495 449 L N 0.490 121.915 121.223 0.337 0.000 2.079 449 L HA -0.192 4.155 4.340 0.012 0.000 0.210 449 L C 2.611 179.570 176.870 0.149 0.000 1.081 449 L CA 0.629 55.606 54.840 0.227 0.000 0.752 449 L CB -0.431 41.705 42.059 0.129 0.000 0.896 449 L HN 0.183 nan 8.230 nan 0.000 0.433 450 L N -0.413 120.887 121.223 0.129 0.000 2.349 450 L HA -0.179 4.169 4.340 0.012 0.000 0.220 450 L C 2.459 179.382 176.870 0.090 0.000 1.130 450 L CA 0.753 55.641 54.840 0.079 0.000 0.791 450 L CB -0.541 41.537 42.059 0.031 0.000 0.918 450 L HN 0.260 nan 8.230 nan 0.000 0.444 451 A N -2.218 120.702 122.820 0.167 0.000 2.251 451 A HA -0.064 4.263 4.320 0.012 0.000 0.209 451 A C 0.919 178.599 177.584 0.161 0.000 1.187 451 A CA 0.011 52.166 52.037 0.197 0.000 0.823 451 A CB -0.500 18.678 19.000 0.298 0.000 0.846 451 A HN 0.301 nan 8.150 nan 0.000 0.486 452 H N 0.360 119.336 119.070 -0.156 0.000 2.610 452 H HA 0.226 4.790 4.556 0.012 0.000 0.336 452 H C -1.915 173.290 175.328 -0.204 0.000 1.087 452 H CA -1.657 54.085 56.048 -0.510 0.000 1.405 452 H CB 1.492 30.751 29.762 -0.839 0.000 1.460 452 H HN -0.001 nan 8.280 nan 0.000 0.538 453 P HA -0.076 nan 4.420 nan 0.000 0.218 453 P C 0.518 177.886 177.300 0.114 0.000 1.148 453 P CA 1.609 64.694 63.100 -0.025 0.000 0.822 453 P CB 0.232 31.865 31.700 -0.112 0.000 0.784 454 A N -1.234 121.780 122.820 0.323 0.000 2.337 454 A HA 0.224 4.551 4.320 0.012 0.000 0.227 454 A C 0.386 178.026 177.584 0.095 0.000 1.259 454 A CA 0.132 52.269 52.037 0.166 0.000 0.870 454 A CB -0.317 18.763 19.000 0.132 0.000 0.927 454 A HN 0.013 nan 8.150 nan 0.000 0.497 455 V N 0.713 120.691 119.914 0.106 0.000 2.357 455 V HA 0.182 4.309 4.120 0.012 0.000 0.284 455 V C 1.229 177.397 176.094 0.123 0.000 1.018 455 V CA -0.533 61.820 62.300 0.089 0.000 0.841 455 V CB 1.087 32.929 31.823 0.032 0.000 0.991 455 V HN 0.680 nan 8.190 nan 0.000 0.437 456 H N 3.357 122.460 119.070 0.055 0.000 2.384 456 H HA 0.139 4.703 4.556 0.013 0.000 0.300 456 H C -0.098 175.273 175.328 0.072 0.000 1.057 456 H CA 1.280 57.358 56.048 0.050 0.000 1.370 456 H CB 0.901 30.672 29.762 0.015 0.000 1.417 456 H HN 0.656 nan 8.280 nan 0.000 0.527 457 D N -0.903 119.612 120.400 0.191 0.000 2.622 457 D HA 0.545 5.192 4.640 0.012 0.000 0.255 457 D C -1.658 174.856 176.300 0.357 0.000 1.246 457 D CA 0.031 54.160 54.000 0.214 0.000 0.795 457 D CB 2.215 43.170 40.800 0.259 0.000 1.369 457 D HN 0.379 nan 8.370 nan 0.000 0.425 458 A N 0.336 123.395 122.820 0.398 0.000 2.488 458 A HA 0.775 5.102 4.320 0.012 0.000 0.295 458 A C -1.607 176.078 177.584 0.168 0.000 1.045 458 A CA -0.130 52.108 52.037 0.336 0.000 0.703 458 A CB 1.588 20.690 19.000 0.169 0.000 1.271 458 A HN 0.672 nan 8.150 nan 0.000 0.400 459 A N 2.620 125.412 122.820 -0.047 0.000 2.375 459 A HA 0.667 4.995 4.320 0.012 0.000 0.291 459 A C -0.513 177.008 177.584 -0.105 0.000 1.160 459 A CA -0.209 51.680 52.037 -0.247 0.000 0.747 459 A CB 0.655 19.189 19.000 -0.776 0.000 1.170 459 A HN 1.203 nan 8.150 nan 0.000 0.458 460 M N 3.860 123.438 119.600 -0.037 0.000 2.233 460 M HA 0.649 5.137 4.480 0.012 0.000 0.355 460 M C -1.304 175.001 176.300 0.008 0.000 1.191 460 M CA -0.175 55.130 55.300 0.009 0.000 1.101 460 M CB 1.113 33.715 32.600 0.004 0.000 1.592 460 M HN 0.506 nan 8.290 nan 0.000 0.461 461 V N 2.825 122.770 119.914 0.052 0.000 3.156 461 V HA 0.677 4.804 4.120 0.012 0.000 0.311 461 V C -0.795 175.329 176.094 0.050 0.000 1.208 461 V CA -0.487 61.837 62.300 0.040 0.000 1.063 461 V CB 2.998 34.843 31.823 0.036 0.000 1.098 461 V HN 0.983 nan 8.190 nan 0.000 0.452 462 S N 2.555 118.278 115.700 0.039 0.000 2.565 462 S HA 0.827 5.304 4.470 0.012 0.000 0.290 462 S C -0.675 173.952 174.600 0.045 0.000 1.150 462 S CA -0.640 57.584 58.200 0.039 0.000 1.058 462 S CB 1.370 64.588 63.200 0.030 0.000 1.032 462 S HN 0.822 nan 8.310 nan 0.000 0.510 463 M N -0.202 119.423 119.600 0.041 0.000 2.457 463 M HA 0.612 5.099 4.480 0.012 0.000 0.300 463 M C -3.206 173.113 176.300 0.032 0.000 1.141 463 M CA -2.310 53.013 55.300 0.039 0.000 0.901 463 M CB 1.555 34.179 32.600 0.039 0.000 1.687 463 M HN 0.226 nan 8.290 nan 0.000 0.449 464 P HA 0.092 nan 4.420 nan 0.000 0.266 464 P C -1.278 176.036 177.300 0.024 0.000 1.195 464 P CA 0.403 63.513 63.100 0.016 0.000 0.768 464 P CB 0.428 32.131 31.700 0.005 0.000 0.838 465 D N 1.900 122.313 120.400 0.023 0.000 2.613 465 D HA 0.024 4.671 4.640 0.012 0.000 0.230 465 D C 0.860 177.156 176.300 -0.008 0.000 1.365 465 D CA -0.191 53.838 54.000 0.049 0.000 0.976 465 D CB 1.352 42.213 40.800 0.102 0.000 1.415 465 D HN 0.398 nan 8.370 nan 0.000 0.589 466 Q N 2.108 121.829 119.800 -0.133 0.000 2.291 466 Q HA -0.124 4.223 4.340 0.012 0.000 0.206 466 Q C 0.704 176.513 176.000 -0.317 0.000 0.976 466 Q CA 1.361 56.994 55.803 -0.284 0.000 0.875 466 Q CB -0.083 28.380 28.738 -0.458 0.000 0.927 466 Q HN 0.414 nan 8.270 nan 0.000 0.450 467 F N 0.918 120.870 119.950 0.002 0.000 2.164 467 F HA 0.131 4.665 4.527 0.012 0.000 0.287 467 F C 1.800 177.600 175.800 0.001 0.000 1.086 467 F CA 0.407 58.408 58.000 0.001 0.000 1.249 467 F CB 0.026 39.027 39.000 0.002 0.000 1.059 467 F HN -0.091 nan 8.300 nan 0.000 0.490 468 L N -0.418 120.933 121.223 0.213 0.000 2.592 468 L HA 0.351 4.699 4.340 0.012 0.000 0.227 468 L C 1.840 178.750 176.870 0.067 0.000 1.127 468 L CA 0.612 55.520 54.840 0.114 0.000 0.884 468 L CB -0.708 41.412 42.059 0.101 0.000 1.065 468 L HN 0.510 nan 8.230 nan 0.000 0.457 469 G N 0.551 109.381 108.800 0.050 0.000 3.329 469 G HA2 -0.303 3.664 3.960 0.012 0.000 0.220 469 G HA3 -0.303 3.664 3.960 0.012 0.000 0.220 469 G C 0.268 175.184 174.900 0.028 0.000 1.358 469 G CA 0.176 45.291 45.100 0.024 0.000 0.856 469 G HN 0.416 nan 8.290 nan 0.000 0.551 470 E N -0.433 119.792 120.200 0.041 0.000 2.367 470 E HA 0.752 5.110 4.350 0.012 0.000 0.273 470 E C -0.409 176.223 176.600 0.052 0.000 0.903 470 E CA -0.924 55.501 56.400 0.041 0.000 0.764 470 E CB 2.185 31.907 29.700 0.036 0.000 1.252 470 E HN 0.365 nan 8.360 nan 0.000 0.446 471 R N -0.042 120.487 120.500 0.048 0.000 2.950 471 R HA 0.586 4.933 4.340 0.012 0.000 0.253 471 R C -1.428 174.894 176.300 0.037 0.000 1.168 471 R CA -0.554 55.575 56.100 0.047 0.000 1.014 471 R CB 1.765 32.093 30.300 0.046 0.000 1.228 471 R HN 0.504 nan 8.270 nan 0.000 0.487 472 S N -0.568 115.147 115.700 0.026 0.000 2.502 472 S HA 0.545 5.023 4.470 0.012 0.000 0.304 472 S C -1.048 173.545 174.600 -0.012 0.000 1.097 472 S CA -0.789 57.420 58.200 0.015 0.000 1.045 472 S CB 1.256 64.465 63.200 0.015 0.000 1.019 472 S HN 0.611 nan 8.310 nan 0.000 0.481 473 C N 3.855 123.148 119.300 -0.012 0.000 2.364 473 C HA 0.765 5.232 4.460 0.012 0.000 0.324 473 C C -0.209 174.738 174.990 -0.071 0.000 1.234 473 C CA -0.359 58.610 59.018 -0.083 0.000 1.417 473 C CB 0.179 27.867 27.740 -0.086 0.000 2.101 473 C HN 0.955 nan 8.230 nan 0.000 0.466 474 V N 7.540 127.361 119.914 -0.155 0.000 2.370 474 V HA 0.596 4.724 4.120 0.012 0.000 0.283 474 V C -0.852 175.124 176.094 -0.198 0.000 1.023 474 V CA -0.212 62.032 62.300 -0.092 0.000 0.857 474 V CB 1.011 32.788 31.823 -0.076 0.000 0.985 474 V HN 0.775 nan 8.190 nan 0.000 0.443 475 F N 7.391 127.265 119.950 -0.127 0.000 2.411 475 F HA 0.562 5.096 4.527 0.012 0.000 0.350 475 F C 0.391 176.260 175.800 0.116 0.000 1.114 475 F CA -0.541 57.432 58.000 -0.045 0.000 1.135 475 F CB 1.087 40.068 39.000 -0.032 0.000 1.120 475 F HN 0.225 nan 8.300 nan 0.000 0.495 476 I N 4.961 125.633 120.570 0.169 0.000 2.493 476 I HA 0.380 4.558 4.170 0.012 0.000 0.298 476 I C -0.169 176.134 176.117 0.310 0.000 0.998 476 I CA -0.750 60.675 61.300 0.208 0.000 1.137 476 I CB 1.951 39.926 38.000 -0.042 0.000 1.310 476 I HN 0.446 nan 8.210 nan 0.000 0.445 477 I N 6.868 127.585 120.570 0.246 0.000 2.354 477 I HA 0.272 4.449 4.170 0.012 0.000 0.286 477 I C -2.285 173.923 176.117 0.152 0.000 1.007 477 I CA -1.834 59.526 61.300 0.101 0.000 1.167 477 I CB 1.868 39.796 38.000 -0.120 0.000 1.320 477 I HN 0.171 nan 8.210 nan 0.000 0.458 478 P HA 0.043 nan 4.420 nan 0.000 0.268 478 P C 0.186 177.519 177.300 0.055 0.000 1.208 478 P CA -0.216 62.929 63.100 0.076 0.000 0.777 478 P CB 0.618 32.311 31.700 -0.013 0.000 0.875 479 R N 1.617 122.156 120.500 0.065 0.000 2.310 479 R HA 0.029 4.376 4.340 0.012 0.000 0.202 479 R C 0.469 176.782 176.300 0.021 0.000 0.933 479 R CA 0.829 56.975 56.100 0.076 0.000 1.054 479 R CB 0.064 30.417 30.300 0.090 0.000 0.985 479 R HN 0.478 nan 8.270 nan 0.000 0.489 480 D N -1.156 119.238 120.400 -0.009 0.000 4.541 480 D HA -0.125 4.522 4.640 0.012 0.000 0.160 480 D C -1.167 175.099 176.300 -0.057 0.000 1.797 480 D CA -0.360 53.622 54.000 -0.031 0.000 0.653 480 D CB -0.351 40.437 40.800 -0.020 0.000 3.120 480 D HN 0.072 nan 8.370 nan 0.000 0.285 481 E N 1.321 121.483 120.200 -0.063 0.000 2.129 481 E HA 0.545 4.902 4.350 0.012 0.000 0.283 481 E C -0.403 176.102 176.600 -0.159 0.000 1.080 481 E CA -0.178 56.163 56.400 -0.099 0.000 0.867 481 E CB 0.924 30.579 29.700 -0.075 0.000 1.056 481 E HN 0.364 nan 8.360 nan 0.000 0.404 482 A N 5.870 128.531 122.820 -0.266 0.000 2.580 482 A HA 0.086 4.414 4.320 0.012 0.000 0.244 482 A C -2.098 175.184 177.584 -0.504 0.000 1.045 482 A CA -0.802 50.911 52.037 -0.540 0.000 0.761 482 A CB -0.270 18.188 19.000 -0.902 0.000 0.962 482 A HN 0.465 nan 8.150 nan 0.000 0.512 483 P HA 0.251 nan 4.420 nan 0.000 0.275 483 P C -0.375 176.818 177.300 -0.179 0.000 1.266 483 P CA -0.488 62.498 63.100 -0.190 0.000 0.793 483 P CB 0.475 32.114 31.700 -0.103 0.000 1.074 484 K N 0.362 120.747 120.400 -0.025 0.000 2.174 484 K HA 0.326 4.653 4.320 0.012 0.000 0.275 484 K C 1.155 177.850 176.600 0.159 0.000 1.015 484 K CA -0.237 56.079 56.287 0.049 0.000 0.933 484 K CB 0.814 33.333 32.500 0.033 0.000 1.025 484 K HN 0.423 nan 8.250 nan 0.000 0.463 485 A N 2.833 125.791 122.820 0.230 0.000 1.917 485 A HA -0.249 4.078 4.320 0.012 0.000 0.219 485 A C 2.103 179.734 177.584 0.078 0.000 1.182 485 A CA 2.526 54.656 52.037 0.155 0.000 0.633 485 A CB -0.606 18.446 19.000 0.087 0.000 0.819 485 A HN 0.792 nan 8.150 nan 0.000 0.448 486 A N -0.766 122.095 122.820 0.069 0.000 1.978 486 A HA -0.197 4.130 4.320 0.012 0.000 0.220 486 A C 2.010 179.637 177.584 0.072 0.000 1.170 486 A CA 1.810 53.879 52.037 0.054 0.000 0.636 486 A CB -0.507 18.519 19.000 0.043 0.000 0.810 486 A HN 0.695 nan 8.150 nan 0.000 0.448 487 E N -0.282 119.969 120.200 0.085 0.000 2.150 487 E HA -0.122 4.236 4.350 0.012 0.000 0.193 487 E C 1.838 178.533 176.600 0.157 0.000 0.985 487 E CA 0.881 57.352 56.400 0.118 0.000 0.814 487 E CB -0.130 29.636 29.700 0.110 0.000 0.752 487 E HN 0.681 nan 8.360 nan 0.000 0.466 488 L N 0.203 121.481 121.223 0.092 0.000 2.131 488 L HA -0.084 4.263 4.340 0.012 0.000 0.206 488 L C 2.450 179.409 176.870 0.147 0.000 1.087 488 L CA 0.859 55.748 54.840 0.082 0.000 0.767 488 L CB -0.248 41.795 42.059 -0.026 0.000 0.917 488 L HN -0.007 nan 8.230 nan 0.000 0.441 489 K N 0.378 120.828 120.400 0.084 0.000 2.147 489 K HA -0.109 4.219 4.320 0.012 0.000 0.205 489 K C 2.187 178.828 176.600 0.067 0.000 1.049 489 K CA 1.239 57.560 56.287 0.056 0.000 0.936 489 K CB -0.137 32.378 32.500 0.026 0.000 0.722 489 K HN 0.271 nan 8.250 nan 0.000 0.446 490 A N 0.906 123.786 122.820 0.100 0.000 1.897 490 A HA -0.127 4.200 4.320 0.012 0.000 0.215 490 A C 1.929 179.577 177.584 0.108 0.000 1.181 490 A CA 0.781 52.870 52.037 0.086 0.000 0.620 490 A CB -0.581 18.476 19.000 0.095 0.000 0.821 490 A HN 0.316 nan 8.150 nan 0.000 0.443 491 F N 0.953 120.929 119.950 0.043 0.000 2.095 491 F HA -0.195 4.339 4.527 0.012 0.000 0.298 491 F C 1.894 177.686 175.800 -0.013 0.000 1.104 491 F CA 1.938 59.973 58.000 0.058 0.000 1.232 491 F CB -0.272 38.843 39.000 0.192 0.000 0.987 491 F HN 0.145 nan 8.300 nan 0.000 0.475 492 L N -0.295 120.952 121.223 0.040 0.000 2.093 492 L HA -0.172 4.176 4.340 0.012 0.000 0.208 492 L C 2.684 179.413 176.870 -0.234 0.000 1.085 492 L CA 1.412 56.153 54.840 -0.166 0.000 0.755 492 L CB -0.757 41.269 42.059 -0.055 0.000 0.904 492 L HN 0.090 nan 8.230 nan 0.000 0.435 493 R N 0.198 120.621 120.500 -0.128 0.000 2.081 493 R HA -0.193 4.154 4.340 0.012 0.000 0.235 493 R C 2.302 178.517 176.300 -0.140 0.000 1.131 493 R CA 1.354 57.386 56.100 -0.112 0.000 0.960 493 R CB -0.087 30.180 30.300 -0.055 0.000 0.856 493 R HN 0.216 nan 8.270 nan 0.000 0.436 494 E N 0.699 120.800 120.200 -0.165 0.000 2.347 494 E HA -0.135 4.223 4.350 0.012 0.000 0.196 494 E C 1.382 177.847 176.600 -0.226 0.000 1.008 494 E CA 0.811 57.110 56.400 -0.170 0.000 0.852 494 E CB 0.127 29.732 29.700 -0.159 0.000 0.783 494 E HN 0.313 nan 8.360 nan 0.000 0.505 495 R N -1.046 119.257 120.500 -0.327 0.000 2.299 495 R HA 0.046 4.393 4.340 0.012 0.000 0.197 495 R C 1.161 177.327 176.300 -0.224 0.000 0.971 495 R CA 0.621 56.524 56.100 -0.329 0.000 1.030 495 R CB 0.282 30.270 30.300 -0.521 0.000 0.932 495 R HN 0.232 nan 8.270 nan 0.000 0.477 496 G N 0.984 109.667 108.800 -0.195 0.000 2.141 496 G HA2 -0.217 3.750 3.960 0.012 0.000 0.231 496 G HA3 -0.217 3.750 3.960 0.012 0.000 0.231 496 G C -0.045 174.774 174.900 -0.135 0.000 0.984 496 G CA -0.398 44.627 45.100 -0.125 0.000 0.660 496 G HN 0.217 nan 8.290 nan 0.000 0.525 497 L N 1.511 122.595 121.223 -0.231 0.000 2.513 497 L HA 0.582 4.929 4.340 0.012 0.000 0.272 497 L C 1.124 177.902 176.870 -0.154 0.000 1.187 497 L CA 0.933 55.642 54.840 -0.219 0.000 0.895 497 L CB 0.028 41.899 42.059 -0.314 0.000 1.147 497 L HN 0.854 nan 8.230 nan 0.000 0.483 498 A N 4.928 127.650 122.820 -0.163 0.000 2.565 498 A HA 0.306 4.634 4.320 0.012 0.000 0.237 498 A C 1.468 178.941 177.584 -0.186 0.000 1.053 498 A CA 0.536 52.471 52.037 -0.171 0.000 0.755 498 A CB 0.127 18.949 19.000 -0.298 0.000 0.980 498 A HN 1.139 nan 8.150 nan 0.000 0.506 499 A N 2.323 125.117 122.820 -0.043 0.000 1.892 499 A HA -0.177 4.151 4.320 0.012 0.000 0.218 499 A C 1.800 179.399 177.584 0.024 0.000 1.188 499 A CA 2.115 54.152 52.037 0.001 0.000 0.631 499 A CB -1.148 17.885 19.000 0.055 0.000 0.822 499 A HN 1.612 nan 8.150 nan 0.000 0.447 500 Y N -0.948 119.348 120.300 -0.006 0.000 2.574 500 Y HA 0.122 4.679 4.550 0.012 0.000 0.294 500 Y C 1.717 177.618 175.900 0.002 0.000 1.142 500 Y CA 1.247 59.346 58.100 -0.002 0.000 1.314 500 Y CB -0.261 38.200 38.460 0.001 0.000 0.991 500 Y HN 0.204 nan 8.280 nan 0.000 0.555 501 K N 0.849 120.994 120.400 -0.426 0.000 2.314 501 K HA 0.208 4.536 4.320 0.012 0.000 0.198 501 K C 0.294 176.814 176.600 -0.134 0.000 1.045 501 K CA 0.015 56.107 56.287 -0.326 0.000 0.988 501 K CB 0.215 32.457 32.500 -0.429 0.000 0.783 501 K HN 0.256 nan 8.250 nan 0.000 0.484 502 I N 3.732 124.239 120.570 -0.104 0.000 2.741 502 I HA -0.029 4.148 4.170 0.012 0.000 0.288 502 I C -2.209 173.888 176.117 -0.033 0.000 1.192 502 I CA -1.824 59.442 61.300 -0.057 0.000 1.426 502 I CB 0.214 38.188 38.000 -0.044 0.000 1.367 502 I HN -0.173 nan 8.210 nan 0.000 0.563 503 P HA -0.046 nan 4.420 nan 0.000 0.260 503 P C 0.076 177.355 177.300 -0.035 0.000 1.185 503 P CA 0.145 63.224 63.100 -0.035 0.000 0.763 503 P CB 0.419 32.087 31.700 -0.054 0.000 0.776 504 D N 2.260 122.645 120.400 -0.024 0.000 2.144 504 D HA -0.109 4.538 4.640 0.012 0.000 0.199 504 D C 0.883 177.157 176.300 -0.042 0.000 0.984 504 D CA 1.477 55.465 54.000 -0.020 0.000 0.834 504 D CB 0.382 41.181 40.800 -0.003 0.000 0.955 504 D HN 0.359 nan 8.370 nan 0.000 0.465 505 R N -0.310 120.147 120.500 -0.071 0.000 2.837 505 R HA 0.494 4.842 4.340 0.012 0.000 0.271 505 R C -1.738 174.448 176.300 -0.189 0.000 0.993 505 R CA -0.578 55.453 56.100 -0.115 0.000 0.931 505 R CB 2.165 32.395 30.300 -0.118 0.000 1.206 505 R HN -0.272 nan 8.270 nan 0.000 0.474 506 V N 2.630 122.399 119.914 -0.242 0.000 2.709 506 V HA 0.493 4.621 4.120 0.012 0.000 0.308 506 V C -0.980 174.810 176.094 -0.506 0.000 1.062 506 V CA -0.802 61.267 62.300 -0.385 0.000 0.901 506 V CB 1.966 33.577 31.823 -0.353 0.000 1.003 506 V HN 0.739 nan 8.190 nan 0.000 0.425 507 E N 2.808 122.584 120.200 -0.707 0.000 2.293 507 E HA 0.573 4.931 4.350 0.012 0.000 0.270 507 E C -1.598 174.649 176.600 -0.589 0.000 0.879 507 E CA -0.408 55.615 56.400 -0.628 0.000 0.756 507 E CB 2.731 31.877 29.700 -0.924 0.000 1.208 507 E HN 0.470 nan 8.360 nan 0.000 0.428 508 F N 1.167 121.102 119.950 -0.025 0.000 2.443 508 F HA 0.524 5.058 4.527 0.012 0.000 0.335 508 F C 0.391 176.256 175.800 0.108 0.000 1.104 508 F CA -0.847 57.182 58.000 0.048 0.000 1.013 508 F CB 1.606 40.611 39.000 0.009 0.000 1.136 508 F HN 0.125 nan 8.300 nan 0.000 0.470 509 V N -0.264 119.839 119.914 0.314 0.000 3.188 509 V HA 0.465 4.592 4.120 0.012 0.000 0.305 509 V C -0.001 176.153 176.094 0.100 0.000 1.232 509 V CA -0.909 61.527 62.300 0.226 0.000 1.043 509 V CB 1.911 33.924 31.823 0.316 0.000 1.068 509 V HN 0.831 nan 8.190 nan 0.000 0.439 510 E N 0.917 121.137 120.200 0.032 0.000 2.435 510 E HA 0.225 4.583 4.350 0.012 0.000 0.195 510 E C 0.525 177.037 176.600 -0.148 0.000 1.029 510 E CA 0.967 57.334 56.400 -0.055 0.000 0.865 510 E CB 0.346 30.021 29.700 -0.041 0.000 0.833 510 E HN 1.108 nan 8.360 nan 0.000 0.510 511 S N -1.763 113.852 115.700 -0.142 0.000 2.627 511 S HA 0.352 4.829 4.470 0.012 0.000 0.268 511 S C -0.909 173.636 174.600 -0.092 0.000 1.130 511 S CA -1.067 56.984 58.200 -0.248 0.000 0.819 511 S CB 0.333 63.456 63.200 -0.129 0.000 1.100 511 S HN 0.091 nan 8.310 nan 0.000 0.465 512 F N 0.845 120.801 119.950 0.009 0.000 2.470 512 F HA 0.653 5.187 4.527 0.012 0.000 0.329 512 F C -2.310 173.459 175.800 -0.052 0.000 1.072 512 F CA -2.613 55.362 58.000 -0.041 0.000 0.989 512 F CB 1.479 40.461 39.000 -0.031 0.000 1.193 512 F HN 0.338 nan 8.300 nan 0.000 0.481 513 P HA 0.176 nan 4.420 nan 0.000 0.275 513 P C -1.408 175.917 177.300 0.043 0.000 1.227 513 P CA -0.267 62.853 63.100 0.033 0.000 0.781 513 P CB 0.662 32.343 31.700 -0.031 0.000 0.906 514 Q N -0.045 119.772 119.800 0.029 0.000 2.416 514 Q HA 0.528 4.875 4.340 0.012 0.000 0.279 514 Q C -0.003 176.003 176.000 0.011 0.000 1.101 514 Q CA -0.925 54.895 55.803 0.028 0.000 0.830 514 Q CB 1.621 30.379 28.738 0.033 0.000 1.402 514 Q HN 0.472 nan 8.270 nan 0.000 0.445 515 T N -2.801 111.760 114.554 0.011 0.000 2.824 515 T HA 0.314 4.671 4.350 0.012 0.000 0.277 515 T C 1.254 175.948 174.700 -0.011 0.000 0.975 515 T CA -0.123 61.987 62.100 0.016 0.000 0.966 515 T CB 0.826 69.712 68.868 0.030 0.000 1.054 515 T HN 0.727 nan 8.240 nan 0.000 0.533 516 G N -0.412 108.379 108.800 -0.015 0.000 2.469 516 G HA2 -0.200 3.768 3.960 0.012 0.000 0.219 516 G HA3 -0.200 3.768 3.960 0.012 0.000 0.219 516 G C 1.448 176.305 174.900 -0.071 0.000 1.150 516 G CA 0.910 45.964 45.100 -0.078 0.000 0.763 516 G HN 0.720 nan 8.290 nan 0.000 0.561 517 V N 0.429 120.278 119.914 -0.108 0.000 3.141 517 V HA 0.364 4.492 4.120 0.012 0.000 0.265 517 V C 1.929 177.946 176.094 -0.128 0.000 1.126 517 V CA 1.979 64.158 62.300 -0.203 0.000 1.141 517 V CB -0.181 31.259 31.823 -0.638 0.000 0.743 517 V HN 1.120 nan 8.190 nan 0.000 0.492 518 G N 0.110 108.866 108.800 -0.074 0.000 2.192 518 G HA2 -0.191 3.776 3.960 0.012 0.000 0.193 518 G HA3 -0.191 3.776 3.960 0.012 0.000 0.193 518 G C 0.187 175.084 174.900 -0.005 0.000 0.999 518 G CA 0.114 45.195 45.100 -0.031 0.000 0.659 518 G HN 0.710 nan 8.290 nan 0.000 0.503 519 K N 0.303 120.696 120.400 -0.012 0.000 2.117 519 K HA 0.744 5.071 4.320 0.012 0.000 0.240 519 K C 0.300 176.927 176.600 0.045 0.000 1.031 519 K CA -0.819 55.482 56.287 0.024 0.000 0.909 519 K CB 1.540 34.050 32.500 0.018 0.000 1.097 519 K HN 0.035 nan 8.250 nan 0.000 0.492 520 V N 1.280 121.232 119.914 0.063 0.000 2.572 520 V HA -0.022 4.105 4.120 0.012 0.000 0.291 520 V C 0.256 176.345 176.094 -0.008 0.000 1.039 520 V CA -0.100 62.229 62.300 0.048 0.000 1.055 520 V CB 1.204 33.038 31.823 0.017 0.000 0.969 520 V HN 0.837 nan 8.190 nan 0.000 0.482 521 S N 4.588 120.271 115.700 -0.027 0.000 2.592 521 S HA 0.253 4.730 4.470 0.012 0.000 0.305 521 S C 1.059 175.601 174.600 -0.096 0.000 1.118 521 S CA -0.638 57.537 58.200 -0.041 0.000 1.075 521 S CB -0.052 63.132 63.200 -0.027 0.000 1.107 521 S HN 0.740 nan 8.310 nan 0.000 0.503 522 K N 2.983 123.327 120.400 -0.092 0.000 2.439 522 K HA -0.030 4.297 4.320 0.012 0.000 0.197 522 K C 1.926 178.470 176.600 -0.094 0.000 1.041 522 K CA 0.510 56.724 56.287 -0.122 0.000 0.970 522 K CB 0.101 32.547 32.500 -0.090 0.000 0.773 522 K HN 0.528 nan 8.250 nan 0.000 0.479 523 K N 0.982 121.344 120.400 -0.063 0.000 2.155 523 K HA -0.052 4.276 4.320 0.012 0.000 0.203 523 K C 1.947 178.509 176.600 -0.064 0.000 1.052 523 K CA 0.911 57.169 56.287 -0.048 0.000 0.948 523 K CB 0.074 32.556 32.500 -0.029 0.000 0.728 523 K HN 0.078 nan 8.250 nan 0.000 0.448 524 A N 1.363 124.132 122.820 -0.084 0.000 1.874 524 A HA -0.024 4.303 4.320 0.012 0.000 0.214 524 A C 2.072 179.564 177.584 -0.152 0.000 1.189 524 A CA 0.744 52.724 52.037 -0.095 0.000 0.615 524 A CB -0.509 18.439 19.000 -0.086 0.000 0.830 524 A HN 0.262 nan 8.150 nan 0.000 0.443 525 L N -0.744 120.326 121.223 -0.254 0.000 2.042 525 L HA -0.227 4.120 4.340 0.012 0.000 0.210 525 L C 2.879 179.629 176.870 -0.201 0.000 1.076 525 L CA 1.518 56.080 54.840 -0.463 0.000 0.749 525 L CB -0.505 41.157 42.059 -0.661 0.000 0.893 525 L HN 0.366 nan 8.230 nan 0.000 0.432 526 R N -0.005 120.437 120.500 -0.097 0.000 2.091 526 R HA -0.179 4.169 4.340 0.012 0.000 0.238 526 R C 2.143 178.447 176.300 0.007 0.000 1.136 526 R CA 1.503 57.598 56.100 -0.008 0.000 0.959 526 R CB -0.304 29.988 30.300 -0.013 0.000 0.856 526 R HN 0.481 nan 8.270 nan 0.000 0.437 527 E N 0.155 120.342 120.200 -0.021 0.000 2.204 527 E HA -0.150 4.207 4.350 0.012 0.000 0.195 527 E C 1.921 178.530 176.600 0.015 0.000 0.990 527 E CA 0.938 57.334 56.400 -0.007 0.000 0.821 527 E CB -0.002 29.684 29.700 -0.022 0.000 0.750 527 E HN 0.355 nan 8.360 nan 0.000 0.477 528 A N 1.199 124.027 122.820 0.013 0.000 1.872 528 A HA -0.140 4.187 4.320 0.012 0.000 0.214 528 A C 2.161 179.845 177.584 0.167 0.000 1.187 528 A CA 0.894 52.975 52.037 0.074 0.000 0.614 528 A CB -0.329 18.685 19.000 0.024 0.000 0.826 528 A HN 0.222 nan 8.150 nan 0.000 0.442 529 I N -0.616 120.096 120.570 0.235 0.000 2.353 529 I HA -0.109 4.068 4.170 0.012 0.000 0.248 529 I C 2.512 178.686 176.117 0.095 0.000 1.119 529 I CA 1.814 63.233 61.300 0.198 0.000 1.417 529 I CB -0.430 37.703 38.000 0.220 0.000 1.078 529 I HN 0.278 nan 8.210 nan 0.000 0.421 530 S N 0.230 115.975 115.700 0.074 0.000 2.351 530 S HA -0.270 4.208 4.470 0.012 0.000 0.220 530 S C 2.061 176.683 174.600 0.036 0.000 1.035 530 S CA 1.990 60.215 58.200 0.042 0.000 1.031 530 S CB -0.475 62.742 63.200 0.028 0.000 0.928 530 S HN 0.599 nan 8.310 nan 0.000 0.433 531 E N 0.433 120.656 120.200 0.038 0.000 2.038 531 E HA -0.217 4.141 4.350 0.012 0.000 0.195 531 E C 2.283 178.905 176.600 0.036 0.000 1.000 531 E CA 1.389 57.808 56.400 0.032 0.000 0.803 531 E CB -0.204 29.515 29.700 0.032 0.000 0.750 531 E HN 0.467 nan 8.360 nan 0.000 0.448 532 K N 0.646 121.077 120.400 0.052 0.000 2.152 532 K HA -0.158 4.169 4.320 0.012 0.000 0.206 532 K C 2.116 178.735 176.600 0.032 0.000 1.048 532 K CA 0.833 57.148 56.287 0.047 0.000 0.933 532 K CB -0.021 32.517 32.500 0.064 0.000 0.721 532 K HN 0.074 nan 8.250 nan 0.000 0.447 533 L N 0.474 121.716 121.223 0.031 0.000 2.027 533 L HA -0.148 4.199 4.340 0.012 0.000 0.206 533 L C 1.785 178.666 176.870 0.019 0.000 1.074 533 L CA 0.957 55.811 54.840 0.023 0.000 0.745 533 L CB -0.255 41.818 42.059 0.024 0.000 0.898 533 L HN 0.211 nan 8.230 nan 0.000 0.433 534 L N -0.210 121.024 121.223 0.018 0.000 2.711 534 L HA -0.033 4.314 4.340 0.012 0.000 0.242 534 L C 2.191 179.069 176.870 0.013 0.000 1.153 534 L CA 0.035 54.882 54.840 0.013 0.000 0.898 534 L CB -0.743 41.322 42.059 0.010 0.000 1.044 534 L HN 0.189 nan 8.230 nan 0.000 0.437 535 A N -0.103 122.727 122.820 0.016 0.000 2.132 535 A HA 0.333 4.660 4.320 0.012 0.000 0.213 535 A C 1.277 178.869 177.584 0.014 0.000 1.154 535 A CA 0.747 52.794 52.037 0.016 0.000 0.753 535 A CB -0.123 18.889 19.000 0.019 0.000 0.826 535 A HN 0.394 nan 8.150 nan 0.000 0.469 536 G N 0.000 108.808 108.800 0.014 0.000 5.446 536 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 536 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 536 G CA 0.000 45.108 45.100 0.014 0.000 0.502 536 G HN 0.000 nan 8.290 nan 0.000 0.925