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 1mdb_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 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 L N 4.240 125.494 121.223 0.052 0.000 2.499 2 L HA 0.167 4.513 4.340 0.009 0.000 0.273 2 L C 0.344 177.296 176.870 0.137 0.000 1.195 2 L CA 0.915 55.789 54.840 0.057 0.000 0.882 2 L CB 0.364 42.416 42.059 -0.011 0.000 1.133 2 L HN 0.636 nan 8.230 nan 0.000 0.483 3 K N 4.365 124.819 120.400 0.090 0.000 2.416 3 K HA 0.384 4.709 4.320 0.009 0.000 0.283 3 K C 0.869 177.489 176.600 0.033 0.000 1.037 3 K CA 0.740 57.056 56.287 0.048 0.000 0.995 3 K CB 0.076 32.575 32.500 -0.002 0.000 0.938 3 K HN 0.932 nan 8.250 nan 0.000 0.475 4 G N 3.743 112.536 108.800 -0.012 0.000 2.195 4 G HA2 -0.256 3.709 3.960 0.009 0.000 0.224 4 G HA3 -0.256 3.709 3.960 0.009 0.000 0.224 4 G C -0.331 174.618 174.900 0.081 0.000 0.990 4 G CA -0.012 45.016 45.100 -0.120 0.000 0.639 4 G HN 0.622 nan 8.290 nan 0.000 0.514 5 F N 2.868 122.824 119.950 0.010 0.000 2.396 5 F HA 0.701 5.233 4.527 0.009 0.000 0.343 5 F C 0.168 175.925 175.800 -0.073 0.000 1.104 5 F CA -0.190 57.808 58.000 -0.003 0.000 1.161 5 F CB 1.689 40.690 39.000 0.002 0.000 1.146 5 F HN -0.052 nan 8.300 nan 0.000 0.522 6 T N 8.047 122.088 114.554 -0.855 0.000 2.770 6 T HA 0.371 4.727 4.350 0.009 0.000 0.297 6 T C -2.518 171.340 174.700 -1.403 0.000 0.997 6 T CA -1.143 60.420 62.100 -0.896 0.000 0.949 6 T CB 1.016 69.518 68.868 -0.611 0.000 0.941 6 T HN 0.365 nan 8.240 nan 0.000 0.457 7 P HA 0.202 nan 4.420 nan 0.000 0.274 7 P C -0.015 177.113 177.300 -0.288 0.000 1.246 7 P CA -0.801 61.911 63.100 -0.646 0.000 0.795 7 P CB 0.698 32.286 31.700 -0.187 0.000 1.006 8 W N 0.633 121.925 121.300 -0.013 0.000 2.161 8 W HA 0.181 4.846 4.660 0.009 0.000 0.344 8 W C -1.955 174.560 176.519 -0.007 0.000 1.262 8 W CA -1.109 56.266 57.345 0.049 0.000 1.270 8 W CB -0.379 29.252 29.460 0.284 0.000 1.126 8 W HN 0.283 nan 8.180 nan 0.000 0.598 9 P HA -0.056 nan 4.420 nan 0.000 0.265 9 P C 0.694 178.020 177.300 0.043 0.000 1.193 9 P CA 0.424 63.552 63.100 0.047 0.000 0.765 9 P CB 0.673 32.375 31.700 0.003 0.000 0.823 10 D N 2.061 122.475 120.400 0.023 0.000 2.149 10 D HA -0.223 4.423 4.640 0.009 0.000 0.194 10 D C 1.477 177.747 176.300 -0.050 0.000 1.001 10 D CA 1.552 55.558 54.000 0.010 0.000 0.849 10 D CB 0.048 40.851 40.800 0.006 0.000 0.939 10 D HN 0.609 nan 8.370 nan 0.000 0.449 11 E N 0.001 120.156 120.200 -0.075 0.000 2.106 11 E HA -0.080 4.275 4.350 0.009 0.000 0.192 11 E C 2.431 178.893 176.600 -0.229 0.000 0.984 11 E CA 0.218 56.545 56.400 -0.122 0.000 0.806 11 E CB 0.071 29.714 29.700 -0.095 0.000 0.750 11 E HN 0.210 nan 8.360 nan 0.000 0.458 12 L N 0.053 121.116 121.223 -0.267 0.000 2.072 12 L HA -0.118 4.228 4.340 0.009 0.000 0.205 12 L C 2.547 178.943 176.870 -0.791 0.000 1.079 12 L CA 0.915 55.426 54.840 -0.549 0.000 0.752 12 L CB -0.357 41.459 42.059 -0.405 0.000 0.906 12 L HN 0.168 nan 8.230 nan 0.000 0.436 13 A N -0.211 122.359 122.820 -0.416 0.000 1.917 13 A HA -0.253 4.073 4.320 0.009 0.000 0.219 13 A C 2.175 179.491 177.584 -0.447 0.000 1.182 13 A CA 1.829 53.619 52.037 -0.412 0.000 0.633 13 A CB -0.472 18.579 19.000 0.085 0.000 0.819 13 A HN 0.443 nan 8.150 nan 0.000 0.448 14 E N -0.840 119.185 120.200 -0.290 0.000 2.051 14 E HA -0.147 4.208 4.350 0.009 0.000 0.192 14 E C 2.188 178.598 176.600 -0.318 0.000 0.991 14 E CA 1.705 57.968 56.400 -0.228 0.000 0.799 14 E CB -0.507 29.101 29.700 -0.153 0.000 0.748 14 E HN 0.642 nan 8.360 nan 0.000 0.449 15 T N 0.885 115.186 114.554 -0.421 0.000 2.624 15 T HA -0.217 4.138 4.350 0.009 0.000 0.268 15 T C 1.814 176.228 174.700 -0.477 0.000 1.041 15 T CA 1.526 63.364 62.100 -0.436 0.000 1.159 15 T CB -0.653 67.891 68.868 -0.539 0.000 0.863 15 T HN 0.331 nan 8.240 nan 0.000 0.434 16 Y N 1.209 121.073 120.300 -0.726 0.000 2.181 16 Y HA -0.102 4.453 4.550 0.009 0.000 0.288 16 Y C 2.852 178.284 175.900 -0.779 0.000 1.146 16 Y CA 0.555 58.031 58.100 -1.042 0.000 1.164 16 Y CB -0.144 37.194 38.460 -1.870 0.000 0.982 16 Y HN 0.099 nan 8.280 nan 0.000 0.515 17 R N 0.288 120.549 120.500 -0.398 0.000 2.193 17 R HA -0.074 4.272 4.340 0.009 0.000 0.213 17 R C 1.858 178.081 176.300 -0.128 0.000 1.055 17 R CA 0.868 56.880 56.100 -0.146 0.000 0.995 17 R CB -0.117 30.167 30.300 -0.026 0.000 0.893 17 R HN 0.356 nan 8.270 nan 0.000 0.459 18 K N 0.858 121.155 120.400 -0.173 0.000 2.098 18 K HA -0.049 4.276 4.320 0.009 0.000 0.203 18 K C 1.387 177.918 176.600 -0.116 0.000 1.051 18 K CA 1.372 57.585 56.287 -0.124 0.000 0.957 18 K CB -0.020 32.404 32.500 -0.126 0.000 0.738 18 K HN 0.203 nan 8.250 nan 0.000 0.447 19 N N -0.178 118.418 118.700 -0.174 0.000 2.461 19 N HA 0.014 4.760 4.740 0.009 0.000 0.188 19 N C 0.864 176.300 175.510 -0.123 0.000 1.134 19 N CA 0.829 53.796 53.050 -0.138 0.000 0.878 19 N CB 0.471 38.828 38.487 -0.215 0.000 0.972 19 N HN 0.230 nan 8.380 nan 0.000 0.456 20 G N -1.075 107.647 108.800 -0.130 0.000 2.179 20 G HA2 -0.363 3.602 3.960 0.009 0.000 0.260 20 G HA3 -0.363 3.602 3.960 0.009 0.000 0.260 20 G C 1.093 175.928 174.900 -0.108 0.000 0.977 20 G CA 0.252 45.309 45.100 -0.073 0.000 0.641 20 G HN 0.452 nan 8.290 nan 0.000 0.533 21 C N -0.782 118.321 119.300 -0.329 0.000 2.413 21 C HA 0.042 4.508 4.460 0.009 0.000 0.276 21 C C 1.240 176.117 174.990 -0.188 0.000 1.236 21 C CA 0.734 59.372 59.018 -0.633 0.000 1.735 21 C CB -0.826 26.170 27.740 -1.240 0.000 2.031 21 C HN 0.577 nan 8.230 nan 0.000 0.474 22 W N 0.607 121.707 121.300 -0.333 0.000 2.367 22 W HA 0.523 5.189 4.660 0.009 0.000 0.329 22 W C 1.048 177.501 176.519 -0.110 0.000 1.066 22 W CA -1.117 56.106 57.345 -0.204 0.000 1.435 22 W CB -0.716 28.622 29.460 -0.205 0.000 1.296 22 W HN 0.277 nan 8.180 nan 0.000 0.401 23 A N 2.482 125.382 122.820 0.132 0.000 2.125 23 A HA 0.205 4.530 4.320 0.009 0.000 0.219 23 A C 1.959 179.569 177.584 0.044 0.000 1.156 23 A CA 1.450 53.535 52.037 0.081 0.000 0.671 23 A CB -0.663 18.390 19.000 0.089 0.000 0.794 23 A HN 1.333 nan 8.150 nan 0.000 0.459 24 G N -0.581 108.237 108.800 0.029 0.000 2.136 24 G HA2 -0.262 3.704 3.960 0.009 0.000 0.242 24 G HA3 -0.262 3.704 3.960 0.009 0.000 0.242 24 G C -0.102 174.772 174.900 -0.044 0.000 0.989 24 G CA 0.518 45.615 45.100 -0.005 0.000 0.682 24 G HN 1.130 nan 8.290 nan 0.000 0.522 25 E N 0.092 120.259 120.200 -0.054 0.000 2.227 25 E HA 0.715 5.070 4.350 0.009 0.000 0.268 25 E C 0.277 176.800 176.600 -0.127 0.000 0.907 25 E CA -0.311 56.046 56.400 -0.072 0.000 0.786 25 E CB 1.624 31.304 29.700 -0.033 0.000 1.191 25 E HN 0.409 nan 8.360 nan 0.000 0.411 26 T N -0.903 113.567 114.554 -0.140 0.000 2.897 26 T HA 0.273 4.628 4.350 0.009 0.000 0.278 26 T C 0.626 175.348 174.700 0.037 0.000 0.981 26 T CA -0.699 61.301 62.100 -0.166 0.000 0.973 26 T CB 0.393 69.060 68.868 -0.336 0.000 1.092 26 T HN 0.466 nan 8.240 nan 0.000 0.543 27 F N 0.648 120.747 119.950 0.248 0.000 2.216 27 F HA 0.109 4.641 4.527 0.009 0.000 0.300 27 F C 2.767 178.824 175.800 0.428 0.000 1.085 27 F CA 1.501 59.651 58.000 0.250 0.000 1.326 27 F CB -0.751 38.118 39.000 -0.219 0.000 1.027 27 F HN 0.828 nan 8.300 nan 0.000 0.497 28 G N -0.195 108.899 108.800 0.490 0.000 2.446 28 G HA2 -0.250 3.716 3.960 0.009 0.000 0.217 28 G HA3 -0.250 3.716 3.960 0.009 0.000 0.217 28 G C 1.388 176.433 174.900 0.242 0.000 1.168 28 G CA 1.242 46.575 45.100 0.388 0.000 0.771 28 G HN 0.221 nan 8.290 nan 0.000 0.551 29 D N 0.287 120.775 120.400 0.146 0.000 2.097 29 D HA -0.103 4.542 4.640 0.009 0.000 0.195 29 D C 2.466 178.812 176.300 0.077 0.000 0.989 29 D CA 0.540 54.581 54.000 0.070 0.000 0.827 29 D CB -0.471 40.338 40.800 0.014 0.000 0.966 29 D HN 0.276 nan 8.370 nan 0.000 0.456 30 L N 0.474 121.773 121.223 0.127 0.000 1.997 30 L HA -0.238 4.108 4.340 0.009 0.000 0.216 30 L C 2.375 179.313 176.870 0.113 0.000 1.074 30 L CA 1.286 56.202 54.840 0.126 0.000 0.763 30 L CB -0.195 42.017 42.059 0.254 0.000 0.890 30 L HN 0.054 nan 8.230 nan 0.000 0.434 31 L N -0.015 121.313 121.223 0.174 0.000 2.056 31 L HA -0.206 4.140 4.340 0.009 0.000 0.207 31 L C 2.665 179.535 176.870 0.001 0.000 1.078 31 L CA 1.807 56.653 54.840 0.010 0.000 0.749 31 L CB -0.772 41.193 42.059 -0.157 0.000 0.901 31 L HN 0.208 nan 8.230 nan 0.000 0.433 32 R N 0.253 120.771 120.500 0.030 0.000 2.096 32 R HA -0.212 4.133 4.340 0.009 0.000 0.240 32 R C 2.212 178.477 176.300 -0.058 0.000 1.139 32 R CA 2.050 58.147 56.100 -0.005 0.000 0.952 32 R CB -1.043 29.265 30.300 0.013 0.000 0.854 32 R HN 0.625 nan 8.270 nan 0.000 0.436 33 D N -0.452 119.906 120.400 -0.070 0.000 2.078 33 D HA -0.167 4.479 4.640 0.009 0.000 0.193 33 D C 1.605 177.754 176.300 -0.251 0.000 0.990 33 D CA 1.128 55.047 54.000 -0.135 0.000 0.827 33 D CB 0.067 40.796 40.800 -0.119 0.000 0.975 33 D HN 0.081 nan 8.370 nan 0.000 0.451 34 R N 0.665 121.006 120.500 -0.266 0.000 2.105 34 R HA -0.074 4.271 4.340 0.009 0.000 0.239 34 R C 2.233 178.193 176.300 -0.568 0.000 1.135 34 R CA 1.056 56.837 56.100 -0.532 0.000 0.967 34 R CB -1.123 29.059 30.300 -0.197 0.000 0.861 34 R HN 0.246 nan 8.270 nan 0.000 0.442 35 A N 0.914 123.614 122.820 -0.201 0.000 1.969 35 A HA 0.030 4.355 4.320 0.009 0.000 0.218 35 A C 2.327 179.817 177.584 -0.156 0.000 1.169 35 A CA 1.556 53.537 52.037 -0.093 0.000 0.635 35 A CB -0.365 18.622 19.000 -0.022 0.000 0.810 35 A HN 0.332 nan 8.150 nan 0.000 0.445 36 A N -0.214 122.489 122.820 -0.195 0.000 1.930 36 A HA -0.036 4.290 4.320 0.009 0.000 0.215 36 A C 2.098 179.555 177.584 -0.210 0.000 1.176 36 A CA 1.480 53.419 52.037 -0.162 0.000 0.632 36 A CB -0.259 18.662 19.000 -0.132 0.000 0.819 36 A HN 0.510 nan 8.150 nan 0.000 0.445 37 K N -1.263 118.913 120.400 -0.373 0.000 2.007 37 K HA -0.070 4.256 4.320 0.009 0.000 0.206 37 K C -0.005 176.436 176.600 -0.265 0.000 1.047 37 K CA 1.522 57.579 56.287 -0.383 0.000 0.937 37 K CB -0.184 31.972 32.500 -0.574 0.000 0.718 37 K HN 0.764 nan 8.250 nan 0.000 0.438 38 Y N -1.880 118.328 120.300 -0.153 0.000 2.501 38 Y HA 0.468 5.023 4.550 0.009 0.000 0.331 38 Y C 0.901 176.751 175.900 -0.083 0.000 0.950 38 Y CA -1.036 56.981 58.100 -0.137 0.000 1.120 38 Y CB -0.296 38.045 38.460 -0.198 0.000 1.154 38 Y HN -0.024 nan 8.280 nan 0.000 0.630 39 G N 0.514 109.352 108.800 0.062 0.000 2.503 39 G HA2 -0.324 3.641 3.960 0.009 0.000 0.221 39 G HA3 -0.324 3.641 3.960 0.009 0.000 0.221 39 G C 1.133 176.132 174.900 0.166 0.000 1.131 39 G CA 1.612 46.779 45.100 0.112 0.000 0.756 39 G HN 0.443 nan 8.290 nan 0.000 0.572 40 D N -0.062 120.417 120.400 0.132 0.000 2.317 40 D HA 0.042 4.688 4.640 0.009 0.000 0.211 40 D C 1.476 177.863 176.300 0.146 0.000 0.966 40 D CA -0.056 54.012 54.000 0.114 0.000 0.876 40 D CB 0.021 40.862 40.800 0.068 0.000 0.927 40 D HN 0.231 nan 8.370 nan 0.000 0.519 41 R N 0.620 121.240 120.500 0.200 0.000 2.640 41 R HA 0.044 4.389 4.340 0.009 0.000 0.270 41 R C 0.229 176.699 176.300 0.284 0.000 1.024 41 R CA -0.212 56.005 56.100 0.195 0.000 1.085 41 R CB 0.785 31.155 30.300 0.117 0.000 0.963 41 R HN 0.011 nan 8.270 nan 0.000 0.426 42 I N 2.716 123.386 120.570 0.168 0.000 2.452 42 I HA 0.002 4.178 4.170 0.009 0.000 0.287 42 I C 1.183 177.366 176.117 0.110 0.000 1.079 42 I CA 0.503 61.879 61.300 0.127 0.000 1.387 42 I CB 0.675 38.706 38.000 0.051 0.000 1.404 42 I HN 0.791 nan 8.210 nan 0.000 0.522 43 A N 7.526 130.307 122.820 -0.066 0.000 1.973 43 A HA 0.367 4.692 4.320 0.009 0.000 0.210 43 A C 0.831 178.261 177.584 -0.257 0.000 1.200 43 A CA 0.636 52.438 52.037 -0.391 0.000 0.707 43 A CB 0.303 18.664 19.000 -1.065 0.000 0.862 43 A HN 0.607 nan 8.150 nan 0.000 0.461 44 I N -0.192 120.287 120.570 -0.153 0.000 2.582 44 I HA 0.371 4.546 4.170 0.009 0.000 0.292 44 I C -1.129 174.950 176.117 -0.064 0.000 1.066 44 I CA -0.348 60.844 61.300 -0.180 0.000 1.053 44 I CB 2.670 40.475 38.000 -0.325 0.000 1.241 44 I HN -0.133 nan 8.210 nan 0.000 0.421 45 T N 3.969 118.492 114.554 -0.051 0.000 2.848 45 T HA 0.411 4.766 4.350 0.009 0.000 0.285 45 T C -1.333 173.289 174.700 -0.131 0.000 0.995 45 T CA -0.454 61.622 62.100 -0.041 0.000 0.970 45 T CB 1.521 70.455 68.868 0.111 0.000 0.976 45 T HN 0.660 nan 8.240 nan 0.000 0.441 46 C N 3.740 122.902 119.300 -0.231 0.000 2.679 46 C HA 0.699 5.165 4.460 0.009 0.000 0.354 46 C C 1.157 176.034 174.990 -0.188 0.000 1.067 46 C CA 0.770 59.679 59.018 -0.182 0.000 1.317 46 C CB -0.947 26.664 27.740 -0.214 0.000 1.843 46 C HN 1.297 nan 8.230 nan 0.000 0.459 47 G N 5.971 114.698 108.800 -0.121 0.000 2.591 47 G HA2 -0.338 3.627 3.960 0.009 0.000 0.298 47 G HA3 -0.338 3.627 3.960 0.009 0.000 0.298 47 G C 0.710 175.519 174.900 -0.152 0.000 1.195 47 G CA 0.933 45.973 45.100 -0.100 0.000 0.989 47 G HN 0.810 nan 8.290 nan 0.000 0.551 48 N N 1.243 119.854 118.700 -0.148 0.000 2.336 48 N HA 0.253 4.998 4.740 0.009 0.000 0.189 48 N C 0.838 176.162 175.510 -0.309 0.000 1.113 48 N CA 0.686 53.641 53.050 -0.159 0.000 0.858 48 N CB 0.308 38.764 38.487 -0.052 0.000 0.970 48 N HN 0.846 nan 8.380 nan 0.000 0.471 49 T N -1.458 112.876 114.554 -0.366 0.000 2.918 49 T HA 0.282 4.638 4.350 0.009 0.000 0.283 49 T C -0.494 173.833 174.700 -0.622 0.000 1.001 49 T CA -0.394 61.499 62.100 -0.344 0.000 1.041 49 T CB 1.524 70.264 68.868 -0.212 0.000 1.028 49 T HN 0.007 nan 8.240 nan 0.000 0.511 50 H N -0.060 119.021 119.070 0.019 0.000 2.961 50 H HA 0.393 4.955 4.556 0.009 0.000 0.371 50 H C -1.532 173.953 175.328 0.261 0.000 1.190 50 H CA -0.639 55.440 56.048 0.051 0.000 1.138 50 H CB 1.583 31.385 29.762 0.068 0.000 1.816 50 H HN 0.626 nan 8.280 nan 0.000 0.551 51 W N 1.909 123.254 121.300 0.076 0.000 2.830 51 W HA 0.298 4.963 4.660 0.009 0.000 0.335 51 W C 0.270 176.774 176.519 -0.027 0.000 1.043 51 W CA -0.862 56.486 57.345 0.005 0.000 1.239 51 W CB 1.744 31.177 29.460 -0.045 0.000 1.378 51 W HN 0.537 nan 8.180 nan 0.000 0.456 52 S N 1.368 117.178 115.700 0.183 0.000 2.624 52 S HA 0.192 4.668 4.470 0.009 0.000 0.263 52 S C 0.768 175.424 174.600 0.093 0.000 1.287 52 S CA -0.111 58.176 58.200 0.144 0.000 0.990 52 S CB 0.972 64.249 63.200 0.128 0.000 0.950 52 S HN 0.404 nan 8.310 nan 0.000 0.561 53 Y N 0.483 120.828 120.300 0.076 0.000 2.224 53 Y HA -0.055 4.501 4.550 0.009 0.000 0.289 53 Y C 2.889 178.774 175.900 -0.025 0.000 1.146 53 Y CA 1.808 59.935 58.100 0.044 0.000 1.182 53 Y CB -0.395 38.137 38.460 0.120 0.000 0.983 53 Y HN 0.624 nan 8.280 nan 0.000 0.524 54 R N 0.652 121.231 120.500 0.132 0.000 2.075 54 R HA -0.174 4.172 4.340 0.009 0.000 0.232 54 R C 2.160 178.433 176.300 -0.045 0.000 1.126 54 R CA 1.711 57.827 56.100 0.028 0.000 0.963 54 R CB -0.347 29.965 30.300 0.020 0.000 0.858 54 R HN 0.406 nan 8.270 nan 0.000 0.435 55 E N -0.100 120.056 120.200 -0.073 0.000 2.033 55 E HA -0.236 4.119 4.350 0.009 0.000 0.199 55 E C 1.757 178.173 176.600 -0.307 0.000 1.011 55 E CA 1.743 58.017 56.400 -0.210 0.000 0.815 55 E CB -0.472 29.080 29.700 -0.247 0.000 0.755 55 E HN 0.270 nan 8.360 nan 0.000 0.451 56 L N 1.206 122.281 121.223 -0.247 0.000 2.042 56 L HA -0.163 4.182 4.340 0.009 0.000 0.210 56 L C 1.918 178.700 176.870 -0.146 0.000 1.076 56 L CA 2.558 57.272 54.840 -0.211 0.000 0.749 56 L CB -0.928 41.072 42.059 -0.099 0.000 0.893 56 L HN 0.292 nan 8.230 nan 0.000 0.432 57 D N -1.500 118.836 120.400 -0.108 0.000 2.092 57 D HA -0.202 4.444 4.640 0.009 0.000 0.193 57 D C 1.948 178.213 176.300 -0.058 0.000 0.994 57 D CA 1.970 55.931 54.000 -0.065 0.000 0.828 57 D CB -0.096 40.680 40.800 -0.040 0.000 0.963 57 D HN 0.406 nan 8.370 nan 0.000 0.450 58 T N -0.153 114.350 114.554 -0.086 0.000 2.708 58 T HA -0.106 4.250 4.350 0.009 0.000 0.266 58 T C 2.030 176.682 174.700 -0.080 0.000 1.037 58 T CA 1.174 63.226 62.100 -0.080 0.000 1.146 58 T CB -0.196 68.615 68.868 -0.095 0.000 0.865 58 T HN 0.186 nan 8.240 nan 0.000 0.435 59 R N 1.105 121.523 120.500 -0.137 0.000 2.096 59 R HA 0.024 4.369 4.340 0.009 0.000 0.235 59 R C 2.789 179.064 176.300 -0.041 0.000 1.127 59 R CA 1.232 57.287 56.100 -0.076 0.000 0.968 59 R CB -0.476 29.676 30.300 -0.247 0.000 0.861 59 R HN 0.361 nan 8.270 nan 0.000 0.440 60 A N 1.451 124.248 122.820 -0.040 0.000 1.902 60 A HA -0.187 4.139 4.320 0.009 0.000 0.217 60 A C 1.582 179.155 177.584 -0.018 0.000 1.181 60 A CA 1.646 53.687 52.037 0.007 0.000 0.623 60 A CB -0.288 18.776 19.000 0.108 0.000 0.818 60 A HN 0.146 nan 8.150 nan 0.000 0.443 61 D N -0.440 119.952 120.400 -0.012 0.000 2.084 61 D HA -0.104 4.542 4.640 0.009 0.000 0.196 61 D C 2.212 178.482 176.300 -0.051 0.000 0.985 61 D CA 1.138 55.130 54.000 -0.012 0.000 0.826 61 D CB -0.347 40.449 40.800 -0.007 0.000 0.978 61 D HN 0.405 nan 8.370 nan 0.000 0.456 62 R N -0.030 120.437 120.500 -0.055 0.000 2.120 62 R HA -0.102 4.243 4.340 0.009 0.000 0.234 62 R C 2.169 178.351 176.300 -0.197 0.000 1.123 62 R CA 0.470 56.532 56.100 -0.063 0.000 0.975 62 R CB -0.219 30.091 30.300 0.018 0.000 0.866 62 R HN 0.140 nan 8.270 nan 0.000 0.446 63 L N 0.355 121.370 121.223 -0.347 0.000 2.131 63 L HA 0.087 4.433 4.340 0.009 0.000 0.206 63 L C 2.201 178.703 176.870 -0.613 0.000 1.087 63 L CA 1.547 55.953 54.840 -0.723 0.000 0.767 63 L CB -0.573 40.964 42.059 -0.871 0.000 0.917 63 L HN 0.065 nan 8.230 nan 0.000 0.441 64 A N -0.134 122.513 122.820 -0.287 0.000 1.908 64 A HA -0.185 4.141 4.320 0.009 0.000 0.218 64 A C 2.452 180.016 177.584 -0.034 0.000 1.181 64 A CA 1.996 53.996 52.037 -0.062 0.000 0.627 64 A CB -1.183 17.837 19.000 0.032 0.000 0.818 64 A HN 0.565 nan 8.150 nan 0.000 0.445 65 A N -0.635 122.140 122.820 -0.075 0.000 1.902 65 A HA 0.137 4.462 4.320 0.009 0.000 0.217 65 A C 2.411 179.969 177.584 -0.044 0.000 1.181 65 A CA 1.915 53.929 52.037 -0.038 0.000 0.623 65 A CB -1.338 17.638 19.000 -0.039 0.000 0.818 65 A HN 0.737 nan 8.150 nan 0.000 0.443 66 G N -1.295 107.425 108.800 -0.133 0.000 2.418 66 G HA2 -0.169 3.796 3.960 0.009 0.000 0.217 66 G HA3 -0.169 3.796 3.960 0.009 0.000 0.217 66 G C 1.502 176.411 174.900 0.014 0.000 1.158 66 G CA 0.918 45.950 45.100 -0.113 0.000 0.771 66 G HN 0.509 nan 8.290 nan 0.000 0.545 67 F N 0.527 120.434 119.950 -0.072 0.000 2.095 67 F HA -0.146 4.387 4.527 0.009 0.000 0.298 67 F C 3.030 178.806 175.800 -0.039 0.000 1.104 67 F CA 1.329 59.292 58.000 -0.061 0.000 1.232 67 F CB -0.070 38.885 39.000 -0.076 0.000 0.987 67 F HN 0.185 nan 8.300 nan 0.000 0.475 68 Q N 1.119 121.022 119.800 0.171 0.000 2.050 68 Q HA -0.273 4.072 4.340 0.009 0.000 0.202 68 Q C 2.190 178.227 176.000 0.061 0.000 0.980 68 Q CA 1.740 57.596 55.803 0.087 0.000 0.840 68 Q CB -0.165 28.609 28.738 0.060 0.000 0.898 68 Q HN 0.286 nan 8.270 nan 0.000 0.424 69 K N -0.064 120.367 120.400 0.052 0.000 2.152 69 K HA -0.179 4.146 4.320 0.009 0.000 0.206 69 K C 2.022 178.649 176.600 0.046 0.000 1.048 69 K CA 1.001 57.310 56.287 0.038 0.000 0.933 69 K CB -0.132 32.383 32.500 0.025 0.000 0.721 69 K HN 0.207 nan 8.250 nan 0.000 0.447 70 L N -0.281 120.984 121.223 0.070 0.000 2.191 70 L HA -0.014 4.331 4.340 0.009 0.000 0.212 70 L C 1.135 178.033 176.870 0.047 0.000 1.103 70 L CA 2.175 57.057 54.840 0.070 0.000 0.769 70 L CB -0.003 42.123 42.059 0.113 0.000 0.908 70 L HN 0.500 nan 8.230 nan 0.000 0.438 71 G N -1.473 107.351 108.800 0.040 0.000 2.175 71 G HA2 -0.187 3.778 3.960 0.009 0.000 0.182 71 G HA3 -0.187 3.778 3.960 0.009 0.000 0.182 71 G C 0.321 175.223 174.900 0.004 0.000 1.003 71 G CA -0.046 45.067 45.100 0.021 0.000 0.666 71 G HN 0.244 nan 8.290 nan 0.000 0.506 72 I N 1.680 122.251 120.570 0.001 0.000 2.471 72 I HA 0.293 4.468 4.170 0.009 0.000 0.286 72 I C 0.794 176.897 176.117 -0.023 0.000 1.079 72 I CA 0.141 61.415 61.300 -0.043 0.000 1.398 72 I CB 0.913 38.845 38.000 -0.113 0.000 1.403 72 I HN 0.221 nan 8.210 nan 0.000 0.530 73 Q N 4.642 124.422 119.800 -0.034 0.000 2.306 73 Q HA 0.370 4.715 4.340 0.009 0.000 0.269 73 Q C -0.657 175.326 176.000 -0.027 0.000 1.053 73 Q CA -0.962 54.829 55.803 -0.019 0.000 0.879 73 Q CB 1.442 30.171 28.738 -0.015 0.000 1.344 73 Q HN 0.492 nan 8.270 nan 0.000 0.464 74 Q N 0.824 120.616 119.800 -0.012 0.000 2.315 74 Q HA -0.105 4.241 4.340 0.009 0.000 0.289 74 Q C -0.481 175.503 176.000 -0.027 0.000 1.044 74 Q CA 1.016 56.812 55.803 -0.012 0.000 0.920 74 Q CB 0.256 28.994 28.738 -0.001 0.000 1.214 74 Q HN 0.618 nan 8.270 nan 0.000 0.392 75 K N 1.009 121.387 120.400 -0.037 0.000 3.609 75 K HA -0.170 4.155 4.320 0.009 0.000 0.277 75 K C -0.854 175.701 176.600 -0.074 0.000 1.196 75 K CA 1.114 57.369 56.287 -0.053 0.000 1.022 75 K CB -0.894 31.584 32.500 -0.037 0.000 1.292 75 K HN 0.734 nan 8.250 nan 0.000 0.484 76 D N 1.401 121.754 120.400 -0.079 0.000 2.443 76 D HA 0.087 4.733 4.640 0.009 0.000 0.239 76 D C 0.285 176.499 176.300 -0.142 0.000 1.136 76 D CA 0.410 54.350 54.000 -0.100 0.000 0.879 76 D CB 0.627 41.365 40.800 -0.102 0.000 1.195 76 D HN 0.005 nan 8.370 nan 0.000 0.443 77 R N 0.533 120.942 120.500 -0.152 0.000 2.404 77 R HA 0.568 4.914 4.340 0.009 0.000 0.291 77 R C -0.782 175.397 176.300 -0.202 0.000 1.025 77 R CA -0.595 55.386 56.100 -0.198 0.000 0.991 77 R CB 1.284 31.460 30.300 -0.206 0.000 1.053 77 R HN 0.091 nan 8.270 nan 0.000 0.479 78 V N 3.633 123.396 119.914 -0.252 0.000 2.447 78 V HA 0.230 4.356 4.120 0.009 0.000 0.292 78 V C -0.616 175.337 176.094 -0.235 0.000 1.021 78 V CA -0.969 61.181 62.300 -0.249 0.000 0.850 78 V CB 1.947 33.559 31.823 -0.352 0.000 1.005 78 V HN 0.477 nan 8.190 nan 0.000 0.426 79 V N 5.993 125.838 119.914 -0.115 0.000 2.446 79 V HA 0.177 4.302 4.120 0.009 0.000 0.276 79 V C 0.212 176.328 176.094 0.037 0.000 1.030 79 V CA -0.030 62.250 62.300 -0.033 0.000 1.033 79 V CB 1.139 32.999 31.823 0.063 0.000 0.993 79 V HN 0.594 nan 8.190 nan 0.000 0.477 80 V N 5.693 125.570 119.914 -0.061 0.000 2.370 80 V HA 0.404 4.529 4.120 0.009 0.000 0.283 80 V C 0.120 176.284 176.094 0.117 0.000 1.023 80 V CA -0.381 61.901 62.300 -0.030 0.000 0.857 80 V CB 1.376 33.093 31.823 -0.176 0.000 0.985 80 V HN 0.955 nan 8.190 nan 0.000 0.443 81 Q N 5.460 125.333 119.800 0.121 0.000 3.122 81 Q HA 0.520 4.865 4.340 0.009 0.000 0.282 81 Q C -1.614 174.351 176.000 -0.058 0.000 0.947 81 Q CA -0.251 55.631 55.803 0.132 0.000 0.812 81 Q CB 0.844 29.765 28.738 0.304 0.000 1.333 81 Q HN 0.744 nan 8.270 nan 0.000 0.430 82 L N 2.412 123.610 121.223 -0.042 0.000 2.330 82 L HA 0.684 5.029 4.340 0.009 0.000 0.271 82 L C -2.080 174.613 176.870 -0.295 0.000 1.013 82 L CA -2.181 52.563 54.840 -0.161 0.000 0.816 82 L CB 1.475 43.530 42.059 -0.006 0.000 1.287 82 L HN 0.441 nan 8.230 nan 0.000 0.435 83 P HA 0.159 nan 4.420 nan 0.000 0.318 83 P C -1.008 175.997 177.300 -0.492 0.000 1.309 83 P CA -0.570 62.109 63.100 -0.701 0.000 0.736 83 P CB 0.375 31.267 31.700 -1.347 0.000 1.440 84 N N 0.019 118.455 118.700 -0.439 0.000 2.895 84 N HA 0.226 4.971 4.740 0.009 0.000 0.277 84 N C -0.318 175.085 175.510 -0.178 0.000 1.185 84 N CA 0.052 52.933 53.050 -0.282 0.000 1.106 84 N CB -1.133 37.251 38.487 -0.171 0.000 1.422 84 N HN 0.317 nan 8.380 nan 0.000 0.521 85 I N -3.027 117.451 120.570 -0.153 0.000 3.042 85 I HA 0.449 4.624 4.170 0.009 0.000 0.310 85 I C 0.877 176.989 176.117 -0.008 0.000 1.117 85 I CA -1.034 60.210 61.300 -0.093 0.000 1.003 85 I CB 2.162 40.099 38.000 -0.105 0.000 1.228 85 I HN -0.125 nan 8.210 nan 0.000 0.443 86 K N 1.109 121.419 120.400 -0.150 0.000 2.103 86 K HA -0.165 4.160 4.320 0.009 0.000 0.207 86 K C 1.451 178.065 176.600 0.022 0.000 1.048 86 K CA 1.965 58.063 56.287 -0.314 0.000 0.930 86 K CB -0.159 31.565 32.500 -1.292 0.000 0.716 86 K HN 0.606 nan 8.250 nan 0.000 0.444 87 E N 0.621 120.867 120.200 0.076 0.000 2.114 87 E HA -0.216 4.139 4.350 0.009 0.000 0.199 87 E C 1.554 178.299 176.600 0.242 0.000 1.008 87 E CA 1.118 57.667 56.400 0.250 0.000 0.810 87 E CB -0.442 29.351 29.700 0.154 0.000 0.739 87 E HN 0.277 nan 8.360 nan 0.000 0.456 88 F N 0.207 120.144 119.950 -0.023 0.000 2.085 88 F HA -0.315 4.217 4.527 0.009 0.000 0.299 88 F C 1.765 177.478 175.800 -0.146 0.000 1.096 88 F CA 1.697 59.590 58.000 -0.179 0.000 1.227 88 F CB -0.419 38.329 39.000 -0.419 0.000 0.983 88 F HN 0.023 nan 8.300 nan 0.000 0.482 89 F N 0.898 121.011 119.950 0.272 0.000 2.134 89 F HA -0.162 4.371 4.527 0.009 0.000 0.299 89 F C 2.632 178.606 175.800 0.289 0.000 1.097 89 F CA 1.558 59.729 58.000 0.285 0.000 1.264 89 F CB -0.986 38.252 39.000 0.396 0.000 1.001 89 F HN 0.197 nan 8.300 nan 0.000 0.479 90 E N 0.023 120.518 120.200 0.490 0.000 2.152 90 E HA -0.110 4.245 4.350 0.009 0.000 0.192 90 E C 2.076 178.757 176.600 0.134 0.000 0.983 90 E CA 1.289 57.871 56.400 0.305 0.000 0.818 90 E CB -0.695 29.176 29.700 0.285 0.000 0.758 90 E HN 0.247 nan 8.360 nan 0.000 0.467 91 V N 2.654 122.610 119.914 0.071 0.000 2.307 91 V HA -0.243 3.882 4.120 0.009 0.000 0.245 91 V C 2.613 178.605 176.094 -0.169 0.000 1.045 91 V CA 2.005 64.314 62.300 0.016 0.000 1.024 91 V CB -0.567 31.238 31.823 -0.030 0.000 0.651 91 V HN 0.513 nan 8.190 nan 0.000 0.449 92 I N -2.868 117.410 120.570 -0.486 0.000 2.286 92 I HA -0.167 4.008 4.170 0.009 0.000 0.245 92 I C 2.360 177.869 176.117 -1.013 0.000 1.104 92 I CA 1.919 62.645 61.300 -0.956 0.000 1.397 92 I CB -0.691 36.522 38.000 -1.312 0.000 1.072 92 I HN 0.158 nan 8.210 nan 0.000 0.417 93 F N 1.915 121.668 119.950 -0.329 0.000 2.293 93 F HA 0.031 4.563 4.527 0.009 0.000 0.300 93 F C 2.741 178.589 175.800 0.080 0.000 1.086 93 F CA 1.285 59.314 58.000 0.047 0.000 1.375 93 F CB -0.379 38.740 39.000 0.198 0.000 1.045 93 F HN 0.134 nan 8.300 nan 0.000 0.516 94 A N 0.065 122.972 122.820 0.144 0.000 1.897 94 A HA -0.080 4.245 4.320 0.009 0.000 0.215 94 A C 2.183 179.880 177.584 0.188 0.000 1.181 94 A CA 1.133 53.253 52.037 0.139 0.000 0.620 94 A CB -0.924 18.088 19.000 0.019 0.000 0.821 94 A HN 0.351 nan 8.150 nan 0.000 0.443 95 L N -1.587 119.683 121.223 0.078 0.000 2.046 95 L HA -0.152 4.193 4.340 0.009 0.000 0.208 95 L C 2.527 179.441 176.870 0.073 0.000 1.077 95 L CA 1.290 56.109 54.840 -0.034 0.000 0.747 95 L CB -0.604 41.268 42.059 -0.312 0.000 0.896 95 L HN 0.456 nan 8.230 nan 0.000 0.432 96 F N -0.041 119.905 119.950 -0.007 0.000 2.161 96 F HA -0.219 4.314 4.527 0.009 0.000 0.300 96 F C 2.704 178.602 175.800 0.162 0.000 1.089 96 F CA 0.614 58.655 58.000 0.068 0.000 1.282 96 F CB -0.161 38.856 39.000 0.029 0.000 1.010 96 F HN 0.031 nan 8.300 nan 0.000 0.485 97 R N -0.255 120.450 120.500 0.343 0.000 2.236 97 R HA -0.071 4.274 4.340 0.009 0.000 0.208 97 R C 1.750 178.143 176.300 0.156 0.000 1.036 97 R CA 0.544 56.783 56.100 0.233 0.000 1.001 97 R CB -0.328 30.092 30.300 0.201 0.000 0.896 97 R HN 0.277 nan 8.270 nan 0.000 0.464 98 L N -0.133 121.180 121.223 0.150 0.000 2.567 98 L HA 0.264 4.609 4.340 0.009 0.000 0.225 98 L C 0.895 177.812 176.870 0.079 0.000 1.119 98 L CA 1.125 56.026 54.840 0.102 0.000 0.871 98 L CB 0.166 42.289 42.059 0.108 0.000 1.036 98 L HN 0.360 nan 8.230 nan 0.000 0.459 99 G N -0.594 108.275 108.800 0.115 0.000 2.148 99 G HA2 -0.229 3.736 3.960 0.009 0.000 0.254 99 G HA3 -0.229 3.736 3.960 0.009 0.000 0.254 99 G C 0.488 175.415 174.900 0.045 0.000 0.981 99 G CA 0.327 45.484 45.100 0.096 0.000 0.670 99 G HN 0.886 nan 8.290 nan 0.000 0.528 100 A N -0.518 122.314 122.820 0.020 0.000 2.302 100 A HA 0.796 5.122 4.320 0.009 0.000 0.285 100 A C -0.066 177.466 177.584 -0.087 0.000 1.105 100 A CA -0.335 51.661 52.037 -0.068 0.000 0.816 100 A CB 0.726 19.644 19.000 -0.137 0.000 1.067 100 A HN 0.776 nan 8.150 nan 0.000 0.489 101 L N 3.263 124.396 121.223 -0.151 0.000 2.262 101 L HA 0.402 4.747 4.340 0.009 0.000 0.288 101 L C -2.256 174.431 176.870 -0.306 0.000 1.035 101 L CA -1.446 53.284 54.840 -0.184 0.000 0.820 101 L CB 1.051 42.988 42.059 -0.204 0.000 1.204 101 L HN 0.385 nan 8.230 nan 0.000 0.424 102 P HA 0.205 nan 4.420 nan 0.000 0.275 102 P C -0.896 175.982 177.300 -0.704 0.000 1.228 102 P CA -0.255 62.433 63.100 -0.687 0.000 0.786 102 P CB 1.019 32.054 31.700 -1.108 0.000 0.927 103 V N 3.949 123.486 119.914 -0.627 0.000 2.407 103 V HA 0.301 4.426 4.120 0.009 0.000 0.291 103 V C -0.300 175.514 176.094 -0.466 0.000 1.018 103 V CA -0.344 61.671 62.300 -0.475 0.000 0.842 103 V CB 0.679 32.308 31.823 -0.323 0.000 0.996 103 V HN 0.410 nan 8.190 nan 0.000 0.426 104 F N 4.208 124.047 119.950 -0.185 0.000 2.566 104 F HA 0.532 5.065 4.527 0.010 0.000 0.349 104 F C 1.116 176.890 175.800 -0.044 0.000 1.245 104 F CA -0.186 57.740 58.000 -0.123 0.000 1.169 104 F CB 0.440 39.340 39.000 -0.166 0.000 1.470 104 F HN 0.596 nan 8.300 nan 0.000 0.634 105 A N 3.011 125.962 122.820 0.217 0.000 2.272 105 A HA 0.664 4.990 4.320 0.009 0.000 0.275 105 A C -0.620 177.143 177.584 0.298 0.000 1.096 105 A CA -0.412 51.878 52.037 0.422 0.000 0.822 105 A CB 0.607 19.949 19.000 0.570 0.000 1.088 105 A HN 0.510 nan 8.150 nan 0.000 0.495 106 L N 0.343 121.641 121.223 0.126 0.000 2.330 106 L HA 0.483 4.828 4.340 0.009 0.000 0.271 106 L C -1.659 175.162 176.870 -0.082 0.000 1.013 106 L CA -1.653 53.097 54.840 -0.150 0.000 0.816 106 L CB 1.374 43.203 42.059 -0.384 0.000 1.287 106 L HN 0.400 nan 8.230 nan 0.000 0.435 107 P HA -0.152 nan 4.420 nan 0.000 0.218 107 P C 1.110 178.535 177.300 0.208 0.000 1.146 107 P CA 1.337 64.536 63.100 0.165 0.000 0.813 107 P CB 0.275 32.075 31.700 0.168 0.000 0.778 108 S N -3.192 112.512 115.700 0.006 0.000 2.528 108 S HA -0.031 4.444 4.470 0.009 0.000 0.219 108 S C 0.665 175.263 174.600 -0.003 0.000 0.985 108 S CA -0.122 58.055 58.200 -0.039 0.000 0.914 108 S CB -1.253 61.913 63.200 -0.056 0.000 0.776 108 S HN 0.280 nan 8.310 nan 0.000 0.526 109 H N 1.383 120.521 119.070 0.112 0.000 2.790 109 H HA 0.405 4.967 4.556 0.009 0.000 0.358 109 H C 0.664 176.005 175.328 0.021 0.000 1.103 109 H CA -0.556 55.545 56.048 0.089 0.000 1.426 109 H CB 0.538 30.423 29.762 0.205 0.000 1.424 109 H HN 0.076 nan 8.280 nan 0.000 0.599 110 R N 0.105 120.664 120.500 0.097 0.000 3.084 110 R HA 0.110 4.455 4.340 0.009 0.000 0.234 110 R C 1.522 177.824 176.300 0.004 0.000 1.433 110 R CA -0.143 55.968 56.100 0.019 0.000 1.053 110 R CB 0.474 30.743 30.300 -0.052 0.000 1.449 110 R HN 0.752 nan 8.270 nan 0.000 0.505 111 S N -0.278 115.433 115.700 0.019 0.000 2.380 111 S HA -0.210 4.266 4.470 0.009 0.000 0.229 111 S C 1.940 176.490 174.600 -0.083 0.000 1.043 111 S CA 2.202 60.395 58.200 -0.012 0.000 1.038 111 S CB -0.312 62.900 63.200 0.020 0.000 0.872 111 S HN 0.514 nan 8.310 nan 0.000 0.456 112 S N 1.626 117.270 115.700 -0.094 0.000 2.348 112 S HA -0.127 4.348 4.470 0.009 0.000 0.221 112 S C 1.918 176.379 174.600 -0.232 0.000 1.033 112 S CA 1.627 59.748 58.200 -0.132 0.000 1.010 112 S CB -0.536 62.592 63.200 -0.119 0.000 0.891 112 S HN 0.754 nan 8.310 nan 0.000 0.442 113 E N 0.681 120.681 120.200 -0.333 0.000 2.072 113 E HA -0.020 4.335 4.350 0.009 0.000 0.190 113 E C 2.082 178.067 176.600 -1.025 0.000 0.982 113 E CA 0.980 56.955 56.400 -0.709 0.000 0.803 113 E CB -0.142 29.093 29.700 -0.776 0.000 0.755 113 E HN 0.372 nan 8.360 nan 0.000 0.453 114 I N 1.173 121.413 120.570 -0.549 0.000 2.179 114 I HA -0.229 3.946 4.170 0.009 0.000 0.242 114 I C 2.117 178.049 176.117 -0.308 0.000 1.088 114 I CA 1.503 62.578 61.300 -0.375 0.000 1.357 114 I CB -1.510 36.372 38.000 -0.197 0.000 1.051 114 I HN 0.137 nan 8.210 nan 0.000 0.409 115 T N 0.534 114.954 114.554 -0.224 0.000 2.759 115 T HA -0.253 4.102 4.350 0.009 0.000 0.269 115 T C 1.839 176.497 174.700 -0.070 0.000 1.042 115 T CA 1.683 63.704 62.100 -0.130 0.000 1.140 115 T CB -0.547 68.275 68.868 -0.076 0.000 0.864 115 T HN 0.340 nan 8.240 nan 0.000 0.455 116 Y N 1.260 121.415 120.300 -0.242 0.000 2.114 116 Y HA -0.092 4.463 4.550 0.009 0.000 0.284 116 Y C 1.900 177.841 175.900 0.068 0.000 1.143 116 Y CA 0.906 58.917 58.100 -0.148 0.000 1.135 116 Y CB -0.874 37.421 38.460 -0.274 0.000 0.980 116 Y HN 0.314 nan 8.280 nan 0.000 0.499 117 F N -0.934 118.915 119.950 -0.169 0.000 2.126 117 F HA -0.325 4.207 4.527 0.009 0.000 0.299 117 F C 2.631 178.329 175.800 -0.169 0.000 1.096 117 F CA 0.784 58.661 58.000 -0.204 0.000 1.255 117 F CB -0.835 38.105 39.000 -0.099 0.000 0.997 117 F HN 0.156 nan 8.300 nan 0.000 0.479 118 C N -0.150 119.159 119.300 0.015 0.000 2.457 118 C HA -0.110 4.355 4.460 0.009 0.000 0.278 118 C C 2.602 177.575 174.990 -0.028 0.000 1.309 118 C CA 0.675 59.663 59.018 -0.049 0.000 1.735 118 C CB -0.870 26.794 27.740 -0.127 0.000 1.992 118 C HN 0.464 nan 8.230 nan 0.000 0.493 119 E N -0.091 120.100 120.200 -0.014 0.000 2.006 119 E HA -0.169 4.187 4.350 0.009 0.000 0.192 119 E C 1.913 178.552 176.600 0.066 0.000 0.993 119 E CA 1.114 57.527 56.400 0.022 0.000 0.808 119 E CB -0.334 29.393 29.700 0.044 0.000 0.764 119 E HN 0.552 nan 8.360 nan 0.000 0.449 120 F N 1.539 121.386 119.950 -0.172 0.000 2.043 120 F HA -0.261 4.271 4.527 0.009 0.000 0.297 120 F C 2.076 177.865 175.800 -0.018 0.000 1.118 120 F CA 1.859 59.764 58.000 -0.158 0.000 1.202 120 F CB -0.703 38.035 39.000 -0.437 0.000 0.965 120 F HN -0.008 nan 8.300 nan 0.000 0.482 121 A N -0.478 122.314 122.820 -0.045 0.000 2.209 121 A HA -0.001 4.325 4.320 0.009 0.000 0.212 121 A C 0.828 178.366 177.584 -0.075 0.000 1.158 121 A CA 0.761 52.731 52.037 -0.112 0.000 0.742 121 A CB -0.916 17.992 19.000 -0.153 0.000 0.790 121 A HN 0.580 nan 8.150 nan 0.000 0.472 122 E N -1.435 118.738 120.200 -0.045 0.000 2.252 122 E HA -0.210 4.145 4.350 0.009 0.000 0.218 122 E C 0.280 176.848 176.600 -0.053 0.000 1.253 122 E CA 0.023 56.401 56.400 -0.036 0.000 0.705 122 E CB -1.993 27.688 29.700 -0.033 0.000 1.172 122 E HN 0.815 nan 8.360 nan 0.000 0.369 123 A N 0.427 123.211 122.820 -0.061 0.000 2.540 123 A HA 0.381 4.707 4.320 0.009 0.000 0.239 123 A C 1.405 178.951 177.584 -0.063 0.000 1.061 123 A CA 0.753 52.744 52.037 -0.077 0.000 0.758 123 A CB 0.533 19.488 19.000 -0.076 0.000 0.991 123 A HN 0.586 nan 8.150 nan 0.000 0.502 124 A N 1.812 124.584 122.820 -0.080 0.000 2.147 124 A HA 0.572 4.898 4.320 0.009 0.000 0.211 124 A C 1.016 178.562 177.584 -0.064 0.000 1.160 124 A CA 1.268 53.264 52.037 -0.067 0.000 0.781 124 A CB -0.208 18.742 19.000 -0.083 0.000 0.842 124 A HN 2.255 nan 8.150 nan 0.000 0.475 125 A N -1.613 121.161 122.820 -0.077 0.000 2.612 125 A HA 0.601 4.926 4.320 0.009 0.000 0.293 125 A C -1.482 176.113 177.584 0.019 0.000 1.075 125 A CA -0.362 51.643 52.037 -0.054 0.000 0.680 125 A CB 0.569 19.481 19.000 -0.146 0.000 1.279 125 A HN 0.626 nan 8.150 nan 0.000 0.411 126 Y N 1.499 121.731 120.300 -0.112 0.000 2.346 126 Y HA 0.700 5.256 4.550 0.009 0.000 0.332 126 Y C -1.276 174.568 175.900 -0.093 0.000 0.985 126 Y CA -1.018 57.027 58.100 -0.092 0.000 1.112 126 Y CB 1.201 39.615 38.460 -0.076 0.000 1.170 126 Y HN 0.593 nan 8.280 nan 0.000 0.447 127 I N 8.645 129.155 120.570 -0.099 0.000 2.362 127 I HA 0.437 4.612 4.170 0.009 0.000 0.289 127 I C -0.535 175.397 176.117 -0.309 0.000 0.994 127 I CA -0.738 60.440 61.300 -0.203 0.000 1.158 127 I CB 1.389 39.327 38.000 -0.103 0.000 1.315 127 I HN 0.530 nan 8.210 nan 0.000 0.451 128 I N 5.017 125.368 120.570 -0.365 0.000 3.074 128 I HA 0.750 4.926 4.170 0.009 0.000 0.310 128 I C -2.903 173.088 176.117 -0.211 0.000 1.153 128 I CA -2.407 58.689 61.300 -0.340 0.000 0.993 128 I CB 2.489 40.239 38.000 -0.417 0.000 1.237 128 I HN 0.167 nan 8.210 nan 0.000 0.443 129 P HA 0.237 nan 4.420 nan 0.000 0.281 129 P C -0.751 176.539 177.300 -0.017 0.000 1.281 129 P CA -0.139 62.885 63.100 -0.126 0.000 0.811 129 P CB 1.236 32.822 31.700 -0.189 0.000 1.154 130 D N -0.076 120.353 120.400 0.049 0.000 2.084 130 D HA 0.074 4.719 4.640 0.009 0.000 0.196 130 D C 0.449 176.850 176.300 0.169 0.000 0.985 130 D CA 0.995 55.053 54.000 0.097 0.000 0.826 130 D CB -0.615 40.233 40.800 0.081 0.000 0.978 130 D HN 0.543 nan 8.370 nan 0.000 0.456 131 A N -1.648 121.293 122.820 0.201 0.000 2.589 131 A HA 0.588 4.913 4.320 0.009 0.000 0.296 131 A C -2.050 175.760 177.584 0.376 0.000 1.062 131 A CA -0.854 51.362 52.037 0.298 0.000 0.686 131 A CB 1.395 20.481 19.000 0.142 0.000 1.282 131 A HN 0.223 nan 8.150 nan 0.000 0.404 132 Y N 1.397 121.919 120.300 0.370 0.000 2.482 132 Y HA 0.495 5.050 4.550 0.009 0.000 0.334 132 Y C 0.508 176.583 175.900 0.292 0.000 1.091 132 Y CA 0.085 58.351 58.100 0.276 0.000 1.027 132 Y CB 2.035 40.617 38.460 0.205 0.000 1.306 132 Y HN 1.718 nan 8.280 nan 0.000 0.446 133 S N 3.931 119.227 115.700 -0.674 0.000 3.559 133 S HA -0.164 4.311 4.470 0.009 0.000 0.369 133 S C 1.124 175.619 174.600 -0.176 0.000 0.987 133 S CA 2.136 59.983 58.200 -0.587 0.000 1.187 133 S CB -1.749 60.877 63.200 -0.956 0.000 0.914 133 S HN 2.602 nan 8.310 nan 0.000 0.480 134 G N -0.544 108.223 108.800 -0.054 0.000 2.184 134 G HA2 -0.310 3.655 3.960 0.009 0.000 0.264 134 G HA3 -0.310 3.655 3.960 0.009 0.000 0.264 134 G C -0.079 174.874 174.900 0.089 0.000 0.975 134 G CA 0.434 45.542 45.100 0.013 0.000 0.642 134 G HN 1.349 nan 8.290 nan 0.000 0.536 135 F N 1.740 121.665 119.950 -0.042 0.000 2.458 135 F HA 0.596 5.129 4.527 0.009 0.000 0.336 135 F C -0.302 175.467 175.800 -0.052 0.000 1.114 135 F CA -1.905 56.028 58.000 -0.111 0.000 0.987 135 F CB 1.658 40.495 39.000 -0.272 0.000 1.130 135 F HN -0.005 nan 8.300 nan 0.000 0.458 136 D N 5.210 125.127 120.400 -0.805 0.000 2.380 136 D HA 0.034 4.679 4.640 0.009 0.000 0.230 136 D C 0.271 176.125 176.300 -0.744 0.000 1.154 136 D CA 0.059 53.766 54.000 -0.489 0.000 0.859 136 D CB 0.478 41.081 40.800 -0.327 0.000 1.045 136 D HN 0.578 nan 8.370 nan 0.000 0.495 137 Y N 2.796 122.949 120.300 -0.244 0.000 2.571 137 Y HA -0.024 4.531 4.550 0.009 0.000 0.294 137 Y C 2.107 177.979 175.900 -0.047 0.000 1.141 137 Y CA 0.455 58.532 58.100 -0.038 0.000 1.308 137 Y CB 0.138 38.666 38.460 0.114 0.000 1.002 137 Y HN 0.353 nan 8.280 nan 0.000 0.551 138 R N -0.398 120.143 120.500 0.068 0.000 2.115 138 R HA -0.108 4.237 4.340 0.009 0.000 0.226 138 R C 2.406 178.790 176.300 0.139 0.000 1.100 138 R CA 1.289 57.469 56.100 0.133 0.000 0.980 138 R CB -0.621 29.835 30.300 0.260 0.000 0.875 138 R HN 0.321 nan 8.270 nan 0.000 0.445 139 S N 0.879 116.580 115.700 0.003 0.000 2.402 139 S HA -0.079 4.396 4.470 0.009 0.000 0.229 139 S C 1.910 176.546 174.600 0.059 0.000 1.021 139 S CA 0.788 58.990 58.200 0.004 0.000 0.974 139 S CB -0.267 62.863 63.200 -0.117 0.000 0.800 139 S HN 0.228 nan 8.310 nan 0.000 0.484 140 L N 2.327 123.592 121.223 0.071 0.000 2.056 140 L HA 0.248 4.593 4.340 0.009 0.000 0.207 140 L C 2.647 179.654 176.870 0.228 0.000 1.078 140 L CA 1.644 56.618 54.840 0.224 0.000 0.749 140 L CB -1.434 40.866 42.059 0.401 0.000 0.901 140 L HN 0.326 nan 8.230 nan 0.000 0.433 141 A N -0.116 122.825 122.820 0.201 0.000 1.908 141 A HA -0.242 4.084 4.320 0.009 0.000 0.218 141 A C 2.414 180.076 177.584 0.130 0.000 1.181 141 A CA 1.947 54.064 52.037 0.134 0.000 0.627 141 A CB -0.586 18.209 19.000 -0.342 0.000 0.818 141 A HN 0.536 nan 8.150 nan 0.000 0.445 142 R N -0.734 119.889 120.500 0.205 0.000 2.096 142 R HA -0.163 4.183 4.340 0.009 0.000 0.235 142 R C 2.472 178.862 176.300 0.149 0.000 1.127 142 R CA 1.683 57.928 56.100 0.242 0.000 0.968 142 R CB -0.356 30.078 30.300 0.223 0.000 0.861 142 R HN 0.700 nan 8.270 nan 0.000 0.440 143 Q N 0.068 119.941 119.800 0.122 0.000 2.084 143 Q HA -0.116 4.230 4.340 0.009 0.000 0.202 143 Q C 2.256 178.297 176.000 0.068 0.000 0.978 143 Q CA 1.480 57.336 55.803 0.088 0.000 0.844 143 Q CB -0.001 28.790 28.738 0.087 0.000 0.898 143 Q HN 0.163 nan 8.270 nan 0.000 0.426 144 V N 1.120 121.077 119.914 0.072 0.000 2.261 144 V HA -0.297 3.829 4.120 0.009 0.000 0.246 144 V C 2.208 178.320 176.094 0.029 0.000 1.047 144 V CA 1.889 64.199 62.300 0.017 0.000 1.015 144 V CB -0.662 31.133 31.823 -0.047 0.000 0.642 144 V HN 0.390 nan 8.190 nan 0.000 0.446 145 Q N 0.492 120.335 119.800 0.072 0.000 2.135 145 Q HA -0.212 4.134 4.340 0.009 0.000 0.204 145 Q C 2.461 178.503 176.000 0.069 0.000 0.981 145 Q CA 2.095 57.949 55.803 0.085 0.000 0.856 145 Q CB -0.370 28.458 28.738 0.150 0.000 0.902 145 Q HN 0.824 nan 8.270 nan 0.000 0.425 146 S N 0.204 115.946 115.700 0.070 0.000 2.469 146 S HA -0.105 4.370 4.470 0.009 0.000 0.238 146 S C 1.581 176.202 174.600 0.035 0.000 0.998 146 S CA 0.933 59.165 58.200 0.053 0.000 0.957 146 S CB 0.007 63.239 63.200 0.053 0.000 0.764 146 S HN 0.245 nan 8.310 nan 0.000 0.514 147 K N 0.156 120.572 120.400 0.028 0.000 2.308 147 K HA 0.357 4.682 4.320 0.009 0.000 0.197 147 K C -0.036 176.572 176.600 0.013 0.000 1.049 147 K CA 0.382 56.678 56.287 0.015 0.000 0.991 147 K CB 0.218 32.720 32.500 0.004 0.000 0.836 147 K HN 0.334 nan 8.250 nan 0.000 0.500 148 L N 1.402 122.634 121.223 0.015 0.000 2.488 148 L HA 0.262 4.607 4.340 0.009 0.000 0.250 148 L C -2.333 174.553 176.870 0.027 0.000 1.280 148 L CA -1.472 53.375 54.840 0.013 0.000 0.929 148 L CB 1.552 43.608 42.059 -0.005 0.000 1.200 148 L HN -0.188 nan 8.230 nan 0.000 0.495 149 P HA -0.161 nan 4.420 nan 0.000 0.221 149 P C 1.609 178.933 177.300 0.039 0.000 1.145 149 P CA 1.267 64.391 63.100 0.041 0.000 0.795 149 P CB 0.131 31.851 31.700 0.034 0.000 0.775 150 T N -3.612 110.959 114.554 0.028 0.000 3.035 150 T HA -0.037 4.318 4.350 0.009 0.000 0.268 150 T C 0.775 175.491 174.700 0.026 0.000 1.109 150 T CA 0.059 62.173 62.100 0.024 0.000 1.119 150 T CB -0.810 68.067 68.868 0.015 0.000 0.900 150 T HN -0.073 nan 8.240 nan 0.000 0.503 151 L N 1.888 123.128 121.223 0.029 0.000 2.454 151 L HA 0.361 4.706 4.340 0.009 0.000 0.284 151 L C 0.767 177.673 176.870 0.061 0.000 1.139 151 L CA 0.181 55.040 54.840 0.031 0.000 0.911 151 L CB -0.010 42.060 42.059 0.020 0.000 1.262 151 L HN 0.022 nan 8.230 nan 0.000 0.453 152 K N 2.593 123.028 120.400 0.058 0.000 2.358 152 K HA 0.279 4.605 4.320 0.009 0.000 0.200 152 K C -0.223 176.431 176.600 0.091 0.000 1.030 152 K CA -0.072 56.264 56.287 0.082 0.000 1.097 152 K CB 0.449 32.988 32.500 0.066 0.000 0.862 152 K HN 0.522 nan 8.250 nan 0.000 0.534 153 N N 1.884 120.623 118.700 0.065 0.000 2.816 153 N HA 0.178 4.924 4.740 0.009 0.000 0.236 153 N C -1.084 174.454 175.510 0.046 0.000 1.076 153 N CA -0.098 52.987 53.050 0.058 0.000 0.902 153 N CB 0.924 39.424 38.487 0.022 0.000 1.149 153 N HN -0.017 nan 8.380 nan 0.000 0.506 154 I N 3.359 123.961 120.570 0.053 0.000 2.307 154 I HA 0.388 4.563 4.170 0.009 0.000 0.289 154 I C 0.454 176.546 176.117 -0.042 0.000 1.021 154 I CA -0.524 60.724 61.300 -0.086 0.000 1.224 154 I CB 0.583 38.338 38.000 -0.408 0.000 1.376 154 I HN 0.172 nan 8.210 nan 0.000 0.470 155 I N 6.765 127.292 120.570 -0.072 0.000 2.377 155 I HA 0.408 4.584 4.170 0.009 0.000 0.293 155 I C -0.245 175.839 176.117 -0.055 0.000 0.987 155 I CA -0.773 60.526 61.300 -0.003 0.000 1.185 155 I CB 1.961 39.994 38.000 0.055 0.000 1.341 155 I HN 0.118 nan 8.210 nan 0.000 0.455 156 V N 5.411 125.333 119.914 0.013 0.000 2.448 156 V HA 0.514 4.639 4.120 0.009 0.000 0.295 156 V C 0.294 176.410 176.094 0.037 0.000 1.025 156 V CA -0.748 61.554 62.300 0.003 0.000 0.859 156 V CB 1.653 33.510 31.823 0.058 0.000 0.988 156 V HN 0.828 nan 8.190 nan 0.000 0.431 157 A N 4.045 126.875 122.820 0.017 0.000 2.415 157 A HA 0.825 5.151 4.320 0.009 0.000 0.309 157 A C 0.815 178.424 177.584 0.041 0.000 1.356 157 A CA 0.660 52.723 52.037 0.044 0.000 0.998 157 A CB -0.380 18.642 19.000 0.036 0.000 1.145 157 A HN 1.853 nan 8.150 nan 0.000 0.545 158 G N 1.326 110.159 108.800 0.056 0.000 2.265 158 G HA2 0.142 4.107 3.960 0.009 0.000 0.246 158 G HA3 0.142 4.107 3.960 0.009 0.000 0.246 158 G C -0.512 174.424 174.900 0.059 0.000 1.299 158 G CA -0.252 44.880 45.100 0.054 0.000 1.117 158 G HN 0.907 nan 8.290 nan 0.000 0.485 159 E N 1.316 121.551 120.200 0.058 0.000 2.081 159 E HA 0.597 4.952 4.350 0.009 0.000 0.270 159 E C 1.269 177.917 176.600 0.080 0.000 1.180 159 E CA 1.078 57.513 56.400 0.058 0.000 0.926 159 E CB 0.537 30.265 29.700 0.047 0.000 1.035 159 E HN 1.229 nan 8.360 nan 0.000 0.418 160 A N 4.409 127.284 122.820 0.090 0.000 2.119 160 A HA -0.032 4.293 4.320 0.009 0.000 0.217 160 A C 1.082 178.751 177.584 0.141 0.000 1.153 160 A CA 1.171 53.294 52.037 0.143 0.000 0.692 160 A CB -0.476 18.609 19.000 0.141 0.000 0.799 160 A HN 0.888 nan 8.150 nan 0.000 0.458 161 E N -1.727 118.506 120.200 0.056 0.000 3.229 161 E HA -0.288 4.067 4.350 0.009 0.000 0.354 161 E C 1.051 177.593 176.600 -0.098 0.000 1.487 161 E CA 1.381 57.770 56.400 -0.017 0.000 1.617 161 E CB -0.909 28.781 29.700 -0.016 0.000 1.768 161 E HN 0.663 nan 8.360 nan 0.000 0.497 162 E N 1.676 121.705 120.200 -0.286 0.000 2.511 162 E HA -0.025 4.331 4.350 0.009 0.000 0.196 162 E C 0.729 177.090 176.600 -0.399 0.000 1.066 162 E CA 0.664 56.840 56.400 -0.375 0.000 0.871 162 E CB -0.036 29.371 29.700 -0.487 0.000 0.863 162 E HN 0.243 nan 8.360 nan 0.000 0.520 163 F N 0.776 120.740 119.950 0.023 0.000 2.266 163 F HA 0.375 4.907 4.527 0.009 0.000 0.306 163 F C 0.912 176.729 175.800 0.028 0.000 1.016 163 F CA -1.169 56.847 58.000 0.027 0.000 1.127 163 F CB 0.378 39.393 39.000 0.025 0.000 1.735 163 F HN -0.252 nan 8.300 nan 0.000 0.540 164 L N 1.661 123.047 121.223 0.271 0.000 2.264 164 L HA 0.367 4.712 4.340 0.009 0.000 0.289 164 L C -2.588 174.359 176.870 0.129 0.000 1.044 164 L CA -1.971 52.962 54.840 0.156 0.000 0.807 164 L CB 0.872 43.011 42.059 0.133 0.000 1.192 164 L HN 0.077 nan 8.230 nan 0.000 0.425 165 P HA 0.009 nan 4.420 nan 0.000 0.270 165 P C 0.499 177.858 177.300 0.099 0.000 1.242 165 P CA -0.344 62.812 63.100 0.093 0.000 0.768 165 P CB 0.960 32.706 31.700 0.076 0.000 0.820 166 L N 5.881 127.166 121.223 0.103 0.000 2.043 166 L HA -0.225 4.120 4.340 0.009 0.000 0.212 166 L C 2.001 178.966 176.870 0.158 0.000 1.075 166 L CA 1.986 56.897 54.840 0.118 0.000 0.752 166 L CB -1.123 41.010 42.059 0.123 0.000 0.891 166 L HN 0.448 nan 8.230 nan 0.000 0.432 167 E N -1.858 118.435 120.200 0.154 0.000 2.265 167 E HA -0.235 4.121 4.350 0.009 0.000 0.196 167 E C 0.784 177.477 176.600 0.155 0.000 0.996 167 E CA 1.386 57.876 56.400 0.150 0.000 0.832 167 E CB -0.502 29.236 29.700 0.063 0.000 0.756 167 E HN 0.530 nan 8.360 nan 0.000 0.491 168 D N 0.373 120.844 120.400 0.118 0.000 2.319 168 D HA 0.108 4.753 4.640 0.009 0.000 0.230 168 D C 1.502 177.852 176.300 0.084 0.000 1.094 168 D CA 0.188 54.241 54.000 0.088 0.000 0.856 168 D CB 0.398 41.235 40.800 0.062 0.000 0.915 168 D HN 0.312 nan 8.370 nan 0.000 0.517 169 L N -0.281 120.997 121.223 0.090 0.000 2.298 169 L HA 0.039 4.385 4.340 0.009 0.000 0.209 169 L C 0.317 177.130 176.870 -0.096 0.000 1.084 169 L CA 0.132 54.952 54.840 -0.034 0.000 0.816 169 L CB -0.097 41.874 42.059 -0.146 0.000 0.967 169 L HN -0.042 nan 8.230 nan 0.000 0.460 170 H N -0.057 118.943 119.070 -0.116 0.000 3.064 170 H HA 0.155 4.716 4.556 0.009 0.000 0.329 170 H C 0.299 175.580 175.328 -0.078 0.000 1.020 170 H CA 0.741 56.717 56.048 -0.119 0.000 1.402 170 H CB 0.502 30.201 29.762 -0.106 0.000 1.379 170 H HN -0.086 nan 8.280 nan 0.000 0.594 171 T N 0.767 115.329 114.554 0.013 0.000 2.645 171 T HA 0.253 4.609 4.350 0.009 0.000 0.300 171 T C -0.827 173.870 174.700 -0.005 0.000 1.210 171 T CA -0.960 61.142 62.100 0.004 0.000 1.034 171 T CB 1.024 69.886 68.868 -0.010 0.000 1.537 171 T HN 0.590 nan 8.240 nan 0.000 0.492 172 E N 2.120 122.317 120.200 -0.006 0.000 2.415 172 E HA 0.329 4.684 4.350 0.009 0.000 0.263 172 E C -2.341 174.252 176.600 -0.012 0.000 0.995 172 E CA -1.133 55.262 56.400 -0.008 0.000 0.915 172 E CB 0.614 30.311 29.700 -0.005 0.000 0.951 172 E HN 0.245 nan 8.360 nan 0.000 0.449 173 P HA -0.005 nan 4.420 nan 0.000 0.269 173 P C -1.016 176.281 177.300 -0.005 0.000 1.217 173 P CA -0.032 63.061 63.100 -0.012 0.000 0.783 173 P CB 0.580 32.273 31.700 -0.010 0.000 0.898 174 V N -2.012 117.901 119.914 -0.001 0.000 3.182 174 V HA 0.532 4.657 4.120 0.009 0.000 0.308 174 V C -0.898 175.201 176.094 0.008 0.000 1.240 174 V CA -1.343 60.959 62.300 0.003 0.000 1.063 174 V CB 1.905 33.731 31.823 0.005 0.000 1.076 174 V HN 0.242 nan 8.190 nan 0.000 0.446 175 K N 2.304 122.708 120.400 0.008 0.000 2.339 175 K HA 0.531 4.856 4.320 0.009 0.000 0.286 175 K C -1.106 175.502 176.600 0.014 0.000 1.050 175 K CA -0.362 55.930 56.287 0.009 0.000 0.956 175 K CB 0.523 33.027 32.500 0.006 0.000 0.990 175 K HN 0.358 nan 8.250 nan 0.000 0.475 176 L N 3.848 125.082 121.223 0.019 0.000 2.334 176 L HA 0.481 4.827 4.340 0.009 0.000 0.272 176 L C -1.854 175.028 176.870 0.019 0.000 1.020 176 L CA -2.482 52.373 54.840 0.025 0.000 0.812 176 L CB 0.236 42.319 42.059 0.040 0.000 1.264 176 L HN 0.475 nan 8.230 nan 0.000 0.439 177 P HA 0.059 nan 4.420 nan 0.000 0.269 177 P C -0.304 177.000 177.300 0.007 0.000 1.217 177 P CA -0.292 62.814 63.100 0.011 0.000 0.783 177 P CB 0.523 32.230 31.700 0.011 0.000 0.898 178 E N 0.917 121.114 120.200 -0.004 0.000 2.344 178 E HA 0.191 4.547 4.350 0.009 0.000 0.270 178 E C -1.156 175.427 176.600 -0.027 0.000 1.021 178 E CA -0.431 55.960 56.400 -0.016 0.000 0.887 178 E CB 0.396 30.084 29.700 -0.020 0.000 0.997 178 E HN 0.070 nan 8.360 nan 0.000 0.429 179 V N 5.560 125.444 119.914 -0.049 0.000 2.384 179 V HA 0.261 4.387 4.120 0.009 0.000 0.287 179 V C -0.108 175.883 176.094 -0.171 0.000 1.020 179 V CA -0.764 61.481 62.300 -0.092 0.000 0.850 179 V CB 1.481 33.252 31.823 -0.088 0.000 0.987 179 V HN 0.666 nan 8.190 nan 0.000 0.436 180 K N 2.157 122.454 120.400 -0.171 0.000 2.118 180 K HA 0.350 4.676 4.320 0.009 0.000 0.267 180 K C 1.097 177.523 176.600 -0.290 0.000 0.991 180 K CA -0.348 55.834 56.287 -0.175 0.000 0.916 180 K CB 1.364 33.807 32.500 -0.095 0.000 1.041 180 K HN 0.570 nan 8.250 nan 0.000 0.455 181 S N 0.689 116.243 115.700 -0.243 0.000 2.442 181 S HA -0.112 4.363 4.470 0.009 0.000 0.236 181 S C 1.540 176.036 174.600 -0.174 0.000 1.007 181 S CA 1.690 59.744 58.200 -0.244 0.000 0.965 181 S CB -0.072 63.039 63.200 -0.149 0.000 0.773 181 S HN 0.723 nan 8.310 nan 0.000 0.504 182 S N 0.177 115.796 115.700 -0.134 0.000 2.548 182 S HA 0.145 4.620 4.470 0.009 0.000 0.215 182 S C 0.081 174.606 174.600 -0.124 0.000 0.976 182 S CA -0.406 57.718 58.200 -0.126 0.000 0.908 182 S CB -0.104 63.079 63.200 -0.027 0.000 0.781 182 S HN 0.265 nan 8.310 nan 0.000 0.519 183 D N 2.114 122.461 120.400 -0.089 0.000 2.362 183 D HA 0.275 4.920 4.640 0.009 0.000 0.242 183 D C 0.008 176.202 176.300 -0.176 0.000 1.132 183 D CA -0.268 53.666 54.000 -0.110 0.000 0.907 183 D CB 1.200 41.978 40.800 -0.036 0.000 1.195 183 D HN -0.004 nan 8.370 nan 0.000 0.429 184 V N 1.519 121.207 119.914 -0.377 0.000 2.655 184 V HA 0.188 4.313 4.120 0.009 0.000 0.300 184 V C 1.231 177.113 176.094 -0.353 0.000 1.044 184 V CA 0.378 62.385 62.300 -0.489 0.000 1.095 184 V CB 1.139 32.642 31.823 -0.534 0.000 0.952 184 V HN 0.753 nan 8.190 nan 0.000 0.485 185 A N 5.245 127.734 122.820 -0.553 0.000 2.063 185 A HA 0.550 4.876 4.320 0.009 0.000 0.211 185 A C 0.367 177.834 177.584 -0.194 0.000 1.177 185 A CA 0.665 52.355 52.037 -0.578 0.000 0.759 185 A CB 0.183 18.547 19.000 -1.061 0.000 0.857 185 A HN 1.072 nan 8.150 nan 0.000 0.468 186 F N -3.706 116.095 119.950 -0.247 0.000 2.900 186 F HA 0.618 5.150 4.527 0.009 0.000 0.321 186 F C -1.928 173.706 175.800 -0.276 0.000 1.160 186 F CA -1.938 55.904 58.000 -0.263 0.000 0.890 186 F CB 0.476 39.351 39.000 -0.208 0.000 1.334 186 F HN -0.156 nan 8.300 nan 0.000 0.459 187 L N 2.721 123.991 121.223 0.078 0.000 2.325 187 L HA 0.523 4.868 4.340 0.009 0.000 0.281 187 L C -0.324 176.638 176.870 0.153 0.000 1.004 187 L CA -0.804 54.030 54.840 -0.011 0.000 0.823 187 L CB 1.622 43.503 42.059 -0.298 0.000 1.236 187 L HN 0.589 nan 8.230 nan 0.000 0.415 188 Q N 2.518 122.475 119.800 0.263 0.000 2.169 188 Q HA 0.639 4.984 4.340 0.009 0.000 0.234 188 Q C -0.763 175.307 176.000 0.116 0.000 0.980 188 Q CA -0.685 55.261 55.803 0.239 0.000 0.941 188 Q CB 2.498 31.405 28.738 0.282 0.000 1.199 188 Q HN 0.509 nan 8.270 nan 0.000 0.496 189 L N 0.730 122.009 121.223 0.093 0.000 2.325 189 L HA 0.403 4.749 4.340 0.009 0.000 0.278 189 L C 0.405 177.366 176.870 0.152 0.000 1.023 189 L CA -0.738 54.153 54.840 0.086 0.000 0.811 189 L CB 1.753 43.846 42.059 0.057 0.000 1.249 189 L HN 0.627 nan 8.230 nan 0.000 0.431 190 S N 0.326 116.141 115.700 0.191 0.000 2.617 190 S HA 0.420 4.895 4.470 0.009 0.000 0.269 190 S C 0.619 175.338 174.600 0.198 0.000 1.292 190 S CA -0.164 58.170 58.200 0.225 0.000 1.010 190 S CB 1.542 64.891 63.200 0.248 0.000 0.944 190 S HN 0.812 nan 8.310 nan 0.000 0.536 191 G N 0.092 109.021 108.800 0.214 0.000 4.044 191 G HA2 0.536 4.502 3.960 0.009 0.000 0.297 191 G HA3 0.536 4.502 3.960 0.009 0.000 0.297 191 G C 0.516 175.517 174.900 0.169 0.000 1.101 191 G CA -0.187 45.040 45.100 0.212 0.000 0.884 191 G HN 0.947 nan 8.290 nan 0.000 0.538 192 G N 1.031 109.917 108.800 0.142 0.000 2.711 192 G HA2 0.428 4.394 3.960 0.009 0.000 0.186 192 G HA3 0.428 4.394 3.960 0.009 0.000 0.186 192 G C 0.475 175.420 174.900 0.075 0.000 1.635 192 G CA 0.686 45.852 45.100 0.110 0.000 1.065 192 G HN 0.901 nan 8.290 nan 0.000 0.545 193 S N -3.638 112.090 115.700 0.046 0.000 2.667 193 S HA 0.619 5.094 4.470 0.009 0.000 0.292 193 S C -0.507 174.091 174.600 -0.005 0.000 1.126 193 S CA 0.225 58.438 58.200 0.022 0.000 0.881 193 S CB 1.772 64.981 63.200 0.016 0.000 1.132 193 S HN 1.282 nan 8.310 nan 0.000 0.492 194 T N 0.689 115.230 114.554 -0.022 0.000 4.338 194 T HA 0.123 4.479 4.350 0.009 0.000 0.345 194 T C 1.014 175.666 174.700 -0.081 0.000 0.755 194 T CA 0.916 62.986 62.100 -0.050 0.000 1.995 194 T CB -2.001 66.835 68.868 -0.054 0.000 1.873 194 T HN 2.215 nan 8.240 nan 0.000 0.944 195 G N 1.548 110.309 108.800 -0.066 0.000 2.698 195 G HA2 -0.364 3.602 3.960 0.009 0.000 0.337 195 G HA3 -0.364 3.602 3.960 0.009 0.000 0.337 195 G C 0.378 175.207 174.900 -0.117 0.000 1.286 195 G CA 0.176 45.220 45.100 -0.092 0.000 1.000 195 G HN 1.384 nan 8.290 nan 0.000 0.547 196 L N 1.196 122.270 121.223 -0.248 0.000 3.257 196 L HA -0.040 4.305 4.340 0.009 0.000 0.317 196 L C 0.996 177.788 176.870 -0.131 0.000 0.906 196 L CA 0.270 54.895 54.840 -0.357 0.000 1.032 196 L CB -1.275 40.361 42.059 -0.706 0.000 1.616 196 L HN 0.435 nan 8.230 nan 0.000 0.447 197 S N 2.809 118.559 115.700 0.083 0.000 2.585 197 S HA 0.237 4.712 4.470 0.009 0.000 0.273 197 S C 0.491 175.160 174.600 0.116 0.000 1.339 197 S CA -0.814 57.447 58.200 0.103 0.000 1.028 197 S CB 0.960 64.272 63.200 0.187 0.000 0.906 197 S HN 0.332 nan 8.310 nan 0.000 0.528 198 K N 1.267 121.657 120.400 -0.017 0.000 2.154 198 K HA 0.365 4.691 4.320 0.009 0.000 0.264 198 K C -0.643 176.094 176.600 0.229 0.000 1.008 198 K CA -0.594 55.685 56.287 -0.013 0.000 0.937 198 K CB 0.397 32.572 32.500 -0.541 0.000 1.002 198 K HN 0.276 nan 8.250 nan 0.000 0.469 199 L N 2.076 123.535 121.223 0.393 0.000 2.334 199 L HA 0.395 4.740 4.340 0.009 0.000 0.277 199 L C 0.118 177.207 176.870 0.365 0.000 1.075 199 L CA -0.031 54.996 54.840 0.312 0.000 0.804 199 L CB 0.665 42.887 42.059 0.272 0.000 1.174 199 L HN 0.433 nan 8.230 nan 0.000 0.438 200 I N 4.958 125.664 120.570 0.226 0.000 2.390 200 I HA 0.315 4.491 4.170 0.009 0.000 0.283 200 I C -2.258 173.893 176.117 0.056 0.000 1.016 200 I CA -1.750 59.658 61.300 0.181 0.000 1.151 200 I CB 1.676 39.782 38.000 0.177 0.000 1.293 200 I HN 0.381 nan 8.210 nan 0.000 0.458 201 P HA 0.273 nan 4.420 nan 0.000 0.282 201 P C -0.980 176.229 177.300 -0.152 0.000 1.262 201 P CA -0.458 62.588 63.100 -0.090 0.000 0.773 201 P CB 0.655 32.404 31.700 0.082 0.000 0.879 202 R N 1.519 121.745 120.500 -0.456 0.000 2.621 202 R HA 0.522 4.868 4.340 0.009 0.000 0.292 202 R C 0.187 176.108 176.300 -0.631 0.000 0.969 202 R CA -0.515 55.287 56.100 -0.497 0.000 0.887 202 R CB 1.343 31.157 30.300 -0.810 0.000 1.180 202 R HN 0.431 nan 8.270 nan 0.000 0.450 203 T N -1.846 112.504 114.554 -0.341 0.000 2.927 203 T HA 0.297 4.652 4.350 0.009 0.000 0.281 203 T C 1.311 175.820 174.700 -0.319 0.000 0.998 203 T CA -0.556 61.326 62.100 -0.364 0.000 1.019 203 T CB 1.053 69.739 68.868 -0.302 0.000 1.061 203 T HN 0.505 nan 8.240 nan 0.000 0.518 204 H N 0.509 119.397 119.070 -0.305 0.000 2.290 204 H HA -0.107 4.454 4.556 0.009 0.000 0.298 204 H C 1.659 176.756 175.328 -0.384 0.000 1.087 204 H CA 2.003 57.847 56.048 -0.340 0.000 1.291 204 H CB -0.038 29.528 29.762 -0.326 0.000 1.369 204 H HN 0.683 nan 8.280 nan 0.000 0.492 205 D N 0.680 120.900 120.400 -0.301 0.000 2.092 205 D HA -0.147 4.498 4.640 0.009 0.000 0.193 205 D C 1.913 177.875 176.300 -0.563 0.000 0.994 205 D CA 1.816 55.533 54.000 -0.471 0.000 0.828 205 D CB -0.432 39.919 40.800 -0.748 0.000 0.963 205 D HN 0.625 nan 8.370 nan 0.000 0.450 206 D N -1.073 118.883 120.400 -0.740 0.000 2.178 206 D HA -0.203 4.442 4.640 0.009 0.000 0.202 206 D C 2.120 178.461 176.300 0.068 0.000 0.974 206 D CA 0.801 54.583 54.000 -0.364 0.000 0.841 206 D CB -0.518 40.077 40.800 -0.342 0.000 0.953 206 D HN 0.198 nan 8.370 nan 0.000 0.478 207 Y N 0.763 121.010 120.300 -0.088 0.000 2.206 207 Y HA 0.117 4.673 4.550 0.010 0.000 0.292 207 Y C 2.086 177.980 175.900 -0.010 0.000 1.123 207 Y CA 1.005 59.135 58.100 0.051 0.000 1.142 207 Y CB -0.157 38.424 38.460 0.201 0.000 1.006 207 Y HN -0.026 nan 8.280 nan 0.000 0.518 208 I N -1.047 119.490 120.570 -0.054 0.000 2.335 208 I HA -0.355 3.821 4.170 0.009 0.000 0.251 208 I C 2.087 178.121 176.117 -0.138 0.000 1.129 208 I CA 1.538 62.752 61.300 -0.144 0.000 1.402 208 I CB -0.550 37.330 38.000 -0.200 0.000 1.069 208 I HN 0.252 nan 8.210 nan 0.000 0.424 209 Y N 1.988 122.186 120.300 -0.170 0.000 2.145 209 Y HA -0.315 4.240 4.550 0.009 0.000 0.286 209 Y C 2.880 178.602 175.900 -0.296 0.000 1.145 209 Y CA 1.543 59.550 58.100 -0.155 0.000 1.148 209 Y CB -0.618 37.830 38.460 -0.020 0.000 0.981 209 Y HN 0.255 nan 8.280 nan 0.000 0.507 210 S N -0.014 115.382 115.700 -0.507 0.000 2.400 210 S HA -0.213 4.263 4.470 0.009 0.000 0.232 210 S C 2.011 176.214 174.600 -0.661 0.000 1.025 210 S CA 1.626 59.336 58.200 -0.816 0.000 0.993 210 S CB -1.043 61.748 63.200 -0.682 0.000 0.808 210 S HN 0.539 nan 8.310 nan 0.000 0.478 211 L N 0.892 121.779 121.223 -0.559 0.000 2.072 211 L HA 0.016 4.361 4.340 0.009 0.000 0.205 211 L C 2.976 179.434 176.870 -0.687 0.000 1.079 211 L CA 1.574 56.110 54.840 -0.507 0.000 0.752 211 L CB -0.504 41.339 42.059 -0.360 0.000 0.906 211 L HN 0.345 nan 8.230 nan 0.000 0.436 212 K N -0.048 119.853 120.400 -0.831 0.000 2.057 212 K HA -0.160 4.165 4.320 0.009 0.000 0.207 212 K C 2.414 178.727 176.600 -0.478 0.000 1.049 212 K CA 1.072 56.894 56.287 -0.775 0.000 0.931 212 K CB 0.112 32.347 32.500 -0.441 0.000 0.714 212 K HN 0.126 nan 8.250 nan 0.000 0.440 213 R N 0.156 120.312 120.500 -0.574 0.000 2.075 213 R HA -0.012 4.334 4.340 0.009 0.000 0.232 213 R C 2.348 178.431 176.300 -0.360 0.000 1.126 213 R CA 1.170 56.996 56.100 -0.457 0.000 0.963 213 R CB -0.446 29.478 30.300 -0.626 0.000 0.858 213 R HN 0.160 nan 8.270 nan 0.000 0.435 214 S N 0.586 116.057 115.700 -0.382 0.000 2.382 214 S HA -0.088 4.388 4.470 0.009 0.000 0.228 214 S C 2.147 176.569 174.600 -0.298 0.000 1.027 214 S CA 1.091 59.084 58.200 -0.345 0.000 0.991 214 S CB -0.203 62.885 63.200 -0.185 0.000 0.823 214 S HN 0.044 nan 8.310 nan 0.000 0.469 215 V N 1.941 121.714 119.914 -0.235 0.000 2.261 215 V HA -0.212 3.914 4.120 0.009 0.000 0.246 215 V C 2.357 178.430 176.094 -0.034 0.000 1.047 215 V CA 1.811 64.050 62.300 -0.103 0.000 1.015 215 V CB -0.651 31.136 31.823 -0.060 0.000 0.642 215 V HN 0.497 nan 8.190 nan 0.000 0.446 216 E N -0.233 119.933 120.200 -0.056 0.000 2.031 216 E HA -0.180 4.175 4.350 0.009 0.000 0.193 216 E C 2.190 178.835 176.600 0.076 0.000 0.994 216 E CA 1.577 57.999 56.400 0.037 0.000 0.800 216 E CB -0.275 29.427 29.700 0.004 0.000 0.752 216 E HN 0.432 nan 8.360 nan 0.000 0.447 217 V N 0.606 120.453 119.914 -0.113 0.000 2.594 217 V HA -0.234 3.891 4.120 0.009 0.000 0.253 217 V C 1.898 177.769 176.094 -0.373 0.000 1.069 217 V CA 1.234 63.402 62.300 -0.221 0.000 1.082 217 V CB -0.216 31.351 31.823 -0.426 0.000 0.680 217 V HN 0.449 nan 8.190 nan 0.000 0.469 218 C N -1.577 117.525 119.300 -0.330 0.000 2.791 218 C HA 0.196 4.661 4.460 0.009 0.000 0.270 218 C C 0.492 175.437 174.990 -0.074 0.000 1.257 218 C CA -1.198 57.624 59.018 -0.326 0.000 1.699 218 C CB -1.353 26.233 27.740 -0.257 0.000 1.904 218 C HN 0.819 nan 8.230 nan 0.000 0.603 219 W N 0.363 121.622 121.300 -0.069 0.000 5.361 219 W HA -0.169 4.494 4.660 0.004 0.000 0.385 219 W C -0.152 176.363 176.519 -0.007 0.000 1.458 219 W CA -0.141 57.188 57.345 -0.027 0.000 0.922 219 W CB -2.409 27.042 29.460 -0.015 0.000 2.606 219 W HN 0.306 nan 8.180 nan 0.000 1.450 220 L N 1.319 122.652 121.223 0.183 0.000 2.371 220 L HA 0.351 4.696 4.340 0.009 0.000 0.272 220 L C 0.917 177.864 176.870 0.129 0.000 1.124 220 L CA 0.351 55.272 54.840 0.134 0.000 0.816 220 L CB 0.664 42.785 42.059 0.105 0.000 1.129 220 L HN 0.037 nan 8.230 nan 0.000 0.448 221 D N -1.368 119.089 120.400 0.096 0.000 2.946 221 D HA 0.080 4.726 4.640 0.009 0.000 0.337 221 D C 0.753 177.083 176.300 0.050 0.000 1.332 221 D CA -0.524 53.538 54.000 0.103 0.000 0.935 221 D CB 0.145 41.021 40.800 0.128 0.000 1.440 221 D HN 0.545 nan 8.370 nan 0.000 0.540 222 H N -0.917 118.126 119.070 -0.044 0.000 2.460 222 H HA -0.008 4.553 4.556 0.009 0.000 0.297 222 H C 0.700 176.001 175.328 -0.045 0.000 1.103 222 H CA 1.714 57.702 56.048 -0.101 0.000 1.292 222 H CB -0.439 29.231 29.762 -0.153 0.000 1.376 222 H HN 0.190 nan 8.280 nan 0.000 0.531 223 S N 0.454 115.807 115.700 -0.579 0.000 2.593 223 S HA 0.038 4.514 4.470 0.009 0.000 0.217 223 S C 0.319 174.842 174.600 -0.128 0.000 0.966 223 S CA -0.041 57.935 58.200 -0.373 0.000 0.914 223 S CB -0.085 62.856 63.200 -0.431 0.000 0.776 223 S HN 0.462 nan 8.310 nan 0.000 0.523 224 T N 2.386 116.906 114.554 -0.056 0.000 2.834 224 T HA 0.247 4.603 4.350 0.009 0.000 0.298 224 T C -0.276 174.460 174.700 0.060 0.000 0.966 224 T CA 0.157 62.276 62.100 0.032 0.000 1.141 224 T CB 0.947 69.863 68.868 0.080 0.000 0.905 224 T HN -0.105 nan 8.240 nan 0.000 0.535 225 V N 5.237 125.195 119.914 0.074 0.000 2.305 225 V HA 0.268 4.394 4.120 0.009 0.000 0.275 225 V C -0.752 175.417 176.094 0.126 0.000 1.020 225 V CA -1.057 61.295 62.300 0.086 0.000 0.811 225 V CB 0.250 32.102 31.823 0.048 0.000 1.031 225 V HN 0.847 nan 8.190 nan 0.000 0.439 226 Y N 5.347 125.663 120.300 0.027 0.000 2.326 226 Y HA 0.671 5.227 4.550 0.008 0.000 0.337 226 Y C -0.410 175.506 175.900 0.027 0.000 1.023 226 Y CA -0.770 57.344 58.100 0.025 0.000 1.143 226 Y CB 1.578 40.056 38.460 0.030 0.000 1.183 226 Y HN 0.600 nan 8.280 nan 0.000 0.485 227 L N 6.933 127.952 121.223 -0.339 0.000 2.265 227 L HA 0.635 4.981 4.340 0.009 0.000 0.288 227 L C -0.447 176.219 176.870 -0.339 0.000 1.058 227 L CA -0.269 54.454 54.840 -0.194 0.000 0.809 227 L CB 0.706 42.702 42.059 -0.106 0.000 1.179 227 L HN 0.764 nan 8.230 nan 0.000 0.429 228 A N 4.738 127.573 122.820 0.026 0.000 2.527 228 A HA 0.616 4.942 4.320 0.009 0.000 0.313 228 A C 0.856 178.441 177.584 0.002 0.000 1.410 228 A CA 0.228 52.332 52.037 0.111 0.000 1.060 228 A CB 0.074 19.186 19.000 0.186 0.000 1.137 228 A HN 1.055 nan 8.150 nan 0.000 0.542 229 A N 3.200 125.981 122.820 -0.064 0.000 2.063 229 A HA 0.433 4.759 4.320 0.009 0.000 0.211 229 A C 0.784 178.346 177.584 -0.037 0.000 1.177 229 A CA 0.391 52.426 52.037 -0.002 0.000 0.759 229 A CB -0.010 19.012 19.000 0.036 0.000 0.857 229 A HN 0.651 nan 8.150 nan 0.000 0.468 230 L N -0.167 120.991 121.223 -0.109 0.000 2.387 230 L HA 0.350 4.695 4.340 0.009 0.000 0.266 230 L C -2.474 174.333 176.870 -0.105 0.000 1.059 230 L CA -2.449 52.320 54.840 -0.118 0.000 0.801 230 L CB 0.745 42.686 42.059 -0.196 0.000 1.223 230 L HN -0.087 nan 8.230 nan 0.000 0.456 231 P HA -0.012 nan 4.420 nan 0.000 0.259 231 P C 0.670 177.864 177.300 -0.177 0.000 1.211 231 P CA 0.194 63.213 63.100 -0.134 0.000 0.810 231 P CB 0.306 31.951 31.700 -0.092 0.000 0.815 232 M N 2.527 121.958 119.600 -0.282 0.000 2.539 232 M HA -0.066 4.419 4.480 0.009 0.000 0.261 232 M C 1.310 177.326 176.300 -0.472 0.000 1.069 232 M CA 1.733 56.826 55.300 -0.346 0.000 1.081 232 M CB -0.549 31.815 32.600 -0.393 0.000 1.412 232 M HN 0.160 nan 8.290 nan 0.000 0.482 233 A N -0.074 122.447 122.820 -0.497 0.000 2.167 233 A HA -0.031 4.294 4.320 0.009 0.000 0.214 233 A C 0.766 178.161 177.584 -0.315 0.000 1.151 233 A CA 0.396 52.152 52.037 -0.469 0.000 0.735 233 A CB -0.932 17.959 19.000 -0.181 0.000 0.802 233 A HN 0.738 nan 8.150 nan 0.000 0.467 234 H N -0.521 118.421 119.070 -0.213 0.000 2.732 234 H HA 0.205 4.766 4.556 0.009 0.000 0.351 234 H C 1.299 176.595 175.328 -0.054 0.000 1.090 234 H CA 0.406 56.406 56.048 -0.080 0.000 1.431 234 H CB 0.471 30.224 29.762 -0.014 0.000 1.447 234 H HN 0.247 nan 8.280 nan 0.000 0.582 235 N N 2.962 121.373 118.700 -0.483 0.000 2.132 235 N HA -0.283 4.463 4.740 0.009 0.000 0.191 235 N C 1.626 177.198 175.510 0.104 0.000 1.015 235 N CA 1.976 54.942 53.050 -0.139 0.000 0.864 235 N CB -0.356 38.063 38.487 -0.113 0.000 1.006 235 N HN 0.756 nan 8.380 nan 0.000 0.430 236 Y N 1.241 121.611 120.300 0.116 0.000 2.070 236 Y HA -0.053 4.502 4.550 0.009 0.000 0.279 236 Y C -0.862 175.109 175.900 0.118 0.000 1.134 236 Y CA 0.984 59.185 58.100 0.169 0.000 1.113 236 Y CB -0.722 37.904 38.460 0.276 0.000 0.981 236 Y HN 0.176 nan 8.280 nan 0.000 0.487 237 P HA -0.092 nan 4.420 nan 0.000 0.242 237 P C 1.025 178.283 177.300 -0.070 0.000 1.197 237 P CA 0.912 63.943 63.100 -0.116 0.000 0.765 237 P CB 0.217 31.828 31.700 -0.149 0.000 0.936 238 L N 0.107 121.302 121.223 -0.046 0.000 2.357 238 L HA 0.167 4.513 4.340 0.009 0.000 0.211 238 L C 1.661 178.542 176.870 0.018 0.000 1.075 238 L CA 1.687 56.490 54.840 -0.061 0.000 0.830 238 L CB -0.137 41.825 42.059 -0.162 0.000 0.996 238 L HN -0.031 nan 8.230 nan 0.000 0.467 239 S N -3.784 111.937 115.700 0.033 0.000 2.820 239 S HA 0.266 4.741 4.470 0.009 0.000 0.265 239 S C 0.405 174.996 174.600 -0.016 0.000 1.043 239 S CA -0.040 58.146 58.200 -0.024 0.000 1.245 239 S CB -0.037 63.077 63.200 -0.144 0.000 1.187 239 S HN 0.097 nan 8.310 nan 0.000 0.673 240 S N 3.790 119.556 115.700 0.110 0.000 2.143 240 S HA 0.387 4.862 4.470 0.009 0.000 0.188 240 S C -2.080 172.739 174.600 0.366 0.000 1.431 240 S CA -0.876 57.475 58.200 0.253 0.000 1.253 240 S CB 1.168 64.512 63.200 0.241 0.000 1.137 240 S HN 0.437 nan 8.310 nan 0.000 0.457 241 P HA 0.140 nan 4.420 nan 0.000 0.230 241 P C 1.016 178.258 177.300 -0.096 0.000 1.168 241 P CA 0.693 63.793 63.100 -0.001 0.000 0.793 241 P CB -0.033 31.638 31.700 -0.049 0.000 0.851 242 G N 0.430 109.104 108.800 -0.210 0.000 2.752 242 G HA2 -0.269 3.696 3.960 0.009 0.000 0.234 242 G HA3 -0.269 3.696 3.960 0.009 0.000 0.234 242 G C 0.892 175.450 174.900 -0.569 0.000 1.367 242 G CA 0.210 45.075 45.100 -0.392 0.000 0.879 242 G HN 0.202 nan 8.290 nan 0.000 0.563 243 V N -1.765 117.964 119.914 -0.308 0.000 2.427 243 V HA 0.019 4.144 4.120 0.009 0.000 0.248 243 V C 2.818 179.010 176.094 0.163 0.000 1.051 243 V CA 2.481 64.756 62.300 -0.042 0.000 1.048 243 V CB -0.849 31.173 31.823 0.331 0.000 0.666 243 V HN 0.684 nan 8.190 nan 0.000 0.456 244 L N 1.117 122.477 121.223 0.228 0.000 2.156 244 L HA 0.106 4.452 4.340 0.009 0.000 0.208 244 L C 2.843 179.885 176.870 0.288 0.000 1.095 244 L CA 1.440 56.503 54.840 0.372 0.000 0.770 244 L CB -1.207 41.107 42.059 0.425 0.000 0.914 244 L HN 0.493 nan 8.230 nan 0.000 0.439 245 G N -0.147 108.719 108.800 0.111 0.000 2.408 245 G HA2 -0.165 3.800 3.960 0.009 0.000 0.217 245 G HA3 -0.165 3.800 3.960 0.009 0.000 0.217 245 G C 1.588 176.571 174.900 0.137 0.000 1.150 245 G CA 0.714 45.856 45.100 0.069 0.000 0.776 245 G HN 0.176 nan 8.290 nan 0.000 0.542 246 V N 1.008 120.955 119.914 0.055 0.000 2.490 246 V HA -0.090 4.036 4.120 0.009 0.000 0.250 246 V C 2.809 179.028 176.094 0.208 0.000 1.061 246 V CA 1.234 63.587 62.300 0.089 0.000 1.064 246 V CB -0.318 31.500 31.823 -0.008 0.000 0.670 246 V HN 0.345 nan 8.190 nan 0.000 0.461 247 L N -1.601 119.778 121.223 0.260 0.000 2.179 247 L HA -0.114 4.231 4.340 0.009 0.000 0.208 247 L C 2.419 179.550 176.870 0.434 0.000 1.096 247 L CA 1.437 56.496 54.840 0.365 0.000 0.779 247 L CB -0.642 41.602 42.059 0.310 0.000 0.922 247 L HN 0.366 nan 8.230 nan 0.000 0.443 248 Y N 1.196 121.653 120.300 0.262 0.000 2.181 248 Y HA -0.229 4.327 4.550 0.009 0.000 0.288 248 Y C 2.385 178.392 175.900 0.179 0.000 1.146 248 Y CA 1.515 59.744 58.100 0.214 0.000 1.164 248 Y CB 0.044 38.593 38.460 0.148 0.000 0.982 248 Y HN 0.094 nan 8.280 nan 0.000 0.515 249 A N -0.649 122.390 122.820 0.364 0.000 2.251 249 A HA 0.335 4.660 4.320 0.009 0.000 0.209 249 A C 1.750 179.415 177.584 0.136 0.000 1.187 249 A CA 0.727 52.912 52.037 0.246 0.000 0.823 249 A CB -1.152 17.983 19.000 0.226 0.000 0.846 249 A HN 0.904 nan 8.150 nan 0.000 0.486 250 G N -1.626 107.269 108.800 0.159 0.000 2.143 250 G HA2 -0.073 3.892 3.960 0.009 0.000 0.248 250 G HA3 -0.073 3.892 3.960 0.009 0.000 0.248 250 G C 0.775 175.658 174.900 -0.027 0.000 0.991 250 G CA 0.519 45.558 45.100 -0.101 0.000 0.689 250 G HN 1.252 nan 8.290 nan 0.000 0.522 251 G N -0.820 108.068 108.800 0.147 0.000 2.504 251 G HA2 0.621 4.587 3.960 0.009 0.000 0.257 251 G HA3 0.621 4.587 3.960 0.009 0.000 0.257 251 G C 0.109 175.108 174.900 0.164 0.000 1.451 251 G CA -0.027 45.142 45.100 0.117 0.000 1.059 251 G HN 0.749 nan 8.290 nan 0.000 0.550 252 R N -1.511 119.054 120.500 0.109 0.000 2.575 252 R HA 0.534 4.879 4.340 0.009 0.000 0.293 252 R C -1.624 174.726 176.300 0.083 0.000 0.983 252 R CA -0.521 55.627 56.100 0.081 0.000 0.887 252 R CB 2.111 32.454 30.300 0.072 0.000 1.184 252 R HN 0.302 nan 8.270 nan 0.000 0.445 253 V N 4.781 124.713 119.914 0.031 0.000 2.427 253 V HA 0.404 4.529 4.120 0.009 0.000 0.286 253 V C -0.378 175.754 176.094 0.062 0.000 1.034 253 V CA -0.655 61.692 62.300 0.079 0.000 0.893 253 V CB 1.760 33.582 31.823 -0.002 0.000 0.982 253 V HN 0.519 nan 8.190 nan 0.000 0.452 254 V N 6.291 126.269 119.914 0.107 0.000 2.417 254 V HA 0.461 4.586 4.120 0.009 0.000 0.291 254 V C -0.202 175.932 176.094 0.066 0.000 1.024 254 V CA -0.583 61.755 62.300 0.063 0.000 0.861 254 V CB 1.678 33.535 31.823 0.057 0.000 0.985 254 V HN 0.622 nan 8.190 nan 0.000 0.436 255 L N 3.762 125.003 121.223 0.031 0.000 2.257 255 L HA 0.483 4.829 4.340 0.009 0.000 0.290 255 L C 0.495 177.376 176.870 0.019 0.000 1.044 255 L CA 0.100 54.958 54.840 0.029 0.000 0.810 255 L CB 1.518 43.580 42.059 0.006 0.000 1.193 255 L HN 0.658 nan 8.230 nan 0.000 0.425 256 S N 3.602 119.323 115.700 0.035 0.000 2.525 256 S HA 0.367 4.842 4.470 0.009 0.000 0.278 256 S C -1.541 173.093 174.600 0.057 0.000 1.234 256 S CA -1.361 56.869 58.200 0.050 0.000 1.058 256 S CB 1.396 64.644 63.200 0.081 0.000 0.983 256 S HN 0.377 nan 8.310 nan 0.000 0.495 257 P HA -0.021 nan 4.420 nan 0.000 0.218 257 P C 0.032 177.438 177.300 0.176 0.000 1.148 257 P CA 0.767 63.939 63.100 0.119 0.000 0.822 257 P CB 0.138 31.886 31.700 0.080 0.000 0.784 258 S N -5.125 110.647 115.700 0.121 0.000 2.643 258 S HA 0.446 4.921 4.470 0.009 0.000 0.270 258 S C -2.672 171.999 174.600 0.118 0.000 1.166 258 S CA -1.205 57.069 58.200 0.124 0.000 0.815 258 S CB 1.251 64.498 63.200 0.077 0.000 1.139 258 S HN -0.291 nan 8.310 nan 0.000 0.472 259 P HA 0.169 nan 4.420 nan 0.000 0.227 259 P C 0.539 178.029 177.300 0.316 0.000 1.161 259 P CA 0.408 63.624 63.100 0.194 0.000 0.788 259 P CB -0.067 31.704 31.700 0.118 0.000 0.822 260 S N 0.682 116.474 115.700 0.154 0.000 2.558 260 S HA 0.021 4.496 4.470 0.009 0.000 0.291 260 S C -1.309 173.195 174.600 -0.160 0.000 1.306 260 S CA -0.838 57.388 58.200 0.043 0.000 1.056 260 S CB -0.080 63.101 63.200 -0.031 0.000 0.836 260 S HN -0.072 nan 8.310 nan 0.000 0.504 261 P HA -0.105 nan 4.420 nan 0.000 0.216 261 P C 0.971 177.820 177.300 -0.751 0.000 1.150 261 P CA 1.040 63.417 63.100 -1.206 0.000 0.843 261 P CB 0.063 30.786 31.700 -1.628 0.000 0.787 262 D N -0.735 119.405 120.400 -0.434 0.000 2.158 262 D HA -0.174 4.472 4.640 0.009 0.000 0.197 262 D C 1.344 177.555 176.300 -0.149 0.000 0.995 262 D CA 1.241 55.093 54.000 -0.247 0.000 0.846 262 D CB -0.333 40.371 40.800 -0.161 0.000 0.941 262 D HN 0.236 nan 8.370 nan 0.000 0.456 263 D N -0.228 120.100 120.400 -0.119 0.000 2.259 263 D HA 0.058 4.703 4.640 0.009 0.000 0.216 263 D C 2.034 178.329 176.300 -0.010 0.000 0.961 263 D CA 0.683 54.659 54.000 -0.040 0.000 0.878 263 D CB -0.066 40.733 40.800 -0.001 0.000 1.009 263 D HN 0.066 nan 8.370 nan 0.000 0.490 264 A N 0.780 123.589 122.820 -0.018 0.000 1.897 264 A HA -0.114 4.211 4.320 0.009 0.000 0.215 264 A C 1.951 179.605 177.584 0.117 0.000 1.181 264 A CA 0.809 52.885 52.037 0.064 0.000 0.620 264 A CB -0.792 18.291 19.000 0.139 0.000 0.821 264 A HN 0.044 nan 8.150 nan 0.000 0.443 265 F N 0.267 120.052 119.950 -0.274 0.000 2.069 265 F HA -0.063 4.470 4.527 0.010 0.000 0.298 265 F C -0.196 175.538 175.800 -0.109 0.000 1.113 265 F CA 1.460 59.329 58.000 -0.218 0.000 1.214 265 F CB -2.114 36.746 39.000 -0.234 0.000 0.978 265 F HN 0.168 nan 8.300 nan 0.000 0.474 266 P HA -0.163 nan 4.420 nan 0.000 0.215 266 P C 2.051 179.374 177.300 0.039 0.000 1.153 266 P CA 1.108 64.241 63.100 0.055 0.000 0.853 266 P CB 0.015 31.734 31.700 0.031 0.000 0.788 267 L N -1.112 120.138 121.223 0.044 0.000 2.083 267 L HA -0.129 4.217 4.340 0.009 0.000 0.209 267 L C 2.281 179.171 176.870 0.034 0.000 1.083 267 L CA 1.574 56.437 54.840 0.039 0.000 0.752 267 L CB -1.419 40.668 42.059 0.046 0.000 0.899 267 L HN -0.013 nan 8.230 nan 0.000 0.433 268 I N -0.885 119.703 120.570 0.030 0.000 2.252 268 I HA -0.284 3.892 4.170 0.009 0.000 0.245 268 I C 2.480 178.593 176.117 -0.007 0.000 1.102 268 I CA 1.343 62.646 61.300 0.005 0.000 1.385 268 I CB -0.194 37.786 38.000 -0.033 0.000 1.064 268 I HN 0.370 nan 8.210 nan 0.000 0.414 269 E N 1.454 121.647 120.200 -0.012 0.000 2.046 269 E HA -0.248 4.107 4.350 0.009 0.000 0.190 269 E C 2.417 179.020 176.600 0.005 0.000 0.982 269 E CA 0.851 57.245 56.400 -0.011 0.000 0.800 269 E CB -0.026 29.666 29.700 -0.013 0.000 0.756 269 E HN 0.271 nan 8.360 nan 0.000 0.449 270 R N 0.200 120.709 120.500 0.015 0.000 2.070 270 R HA -0.117 4.228 4.340 0.009 0.000 0.233 270 R C 1.690 178.006 176.300 0.028 0.000 1.137 270 R CA 1.702 57.815 56.100 0.022 0.000 0.945 270 R CB 0.031 30.347 30.300 0.027 0.000 0.845 270 R HN 0.130 nan 8.270 nan 0.000 0.430 271 E N 0.635 120.854 120.200 0.032 0.000 2.478 271 E HA -0.009 4.347 4.350 0.009 0.000 0.194 271 E C -0.167 176.449 176.600 0.027 0.000 1.045 271 E CA 0.182 56.605 56.400 0.039 0.000 0.868 271 E CB 0.307 30.037 29.700 0.050 0.000 0.885 271 E HN 0.243 nan 8.360 nan 0.000 0.505 272 K N 0.487 120.897 120.400 0.017 0.000 3.393 272 K HA -0.129 4.197 4.320 0.009 0.000 0.272 272 K C -0.585 176.023 176.600 0.013 0.000 1.004 272 K CA 0.006 56.299 56.287 0.010 0.000 0.764 272 K CB -1.590 30.915 32.500 0.008 0.000 1.373 272 K HN -0.063 nan 8.250 nan 0.000 0.458 273 V N 1.189 121.110 119.914 0.013 0.000 2.599 273 V HA -0.054 4.072 4.120 0.009 0.000 0.300 273 V C 1.916 178.015 176.094 0.007 0.000 1.034 273 V CA 1.124 63.431 62.300 0.011 0.000 1.115 273 V CB 1.222 33.046 31.823 0.002 0.000 0.934 273 V HN 0.653 nan 8.190 nan 0.000 0.485 274 T N 1.999 116.562 114.554 0.015 0.000 3.044 274 T HA 0.357 4.713 4.350 0.009 0.000 0.250 274 T C 0.266 174.973 174.700 0.013 0.000 1.081 274 T CA 0.249 62.361 62.100 0.019 0.000 1.040 274 T CB 0.182 69.069 68.868 0.031 0.000 0.962 274 T HN 0.473 nan 8.240 nan 0.000 0.506 275 I N -0.080 120.483 120.570 -0.012 0.000 2.785 275 I HA 0.536 4.711 4.170 0.009 0.000 0.293 275 I C -1.966 174.008 176.117 -0.239 0.000 1.446 275 I CA -0.384 60.885 61.300 -0.052 0.000 1.028 275 I CB 2.090 40.123 38.000 0.055 0.000 1.349 275 I HN 0.111 nan 8.210 nan 0.000 0.438 276 T N 4.714 119.091 114.554 -0.295 0.000 2.816 276 T HA 0.874 5.230 4.350 0.009 0.000 0.299 276 T C -1.760 172.694 174.700 -0.410 0.000 1.230 276 T CA -0.167 61.625 62.100 -0.514 0.000 1.007 276 T CB 1.751 70.431 68.868 -0.314 0.000 1.289 276 T HN 0.870 nan 8.240 nan 0.000 0.508 277 A N 2.672 125.207 122.820 -0.474 0.000 2.356 277 A HA 0.860 5.186 4.320 0.009 0.000 0.310 277 A C -1.263 176.035 177.584 -0.477 0.000 1.075 277 A CA -0.621 51.187 52.037 -0.382 0.000 0.746 277 A CB 0.743 19.474 19.000 -0.447 0.000 1.221 277 A HN 0.775 nan 8.150 nan 0.000 0.443 278 L N 1.669 122.660 121.223 -0.387 0.000 2.257 278 L HA 0.853 5.198 4.340 0.009 0.000 0.257 278 L C -0.144 176.639 176.870 -0.145 0.000 1.033 278 L CA -1.353 53.233 54.840 -0.423 0.000 0.835 278 L CB 1.822 43.461 42.059 -0.700 0.000 1.398 278 L HN 0.599 nan 8.230 nan 0.000 0.429 279 V N -3.091 116.730 119.914 -0.156 0.000 2.881 279 V HA 0.477 4.602 4.120 0.009 0.000 0.316 279 V C -2.261 173.742 176.094 -0.152 0.000 1.070 279 V CA -1.752 60.509 62.300 -0.066 0.000 0.976 279 V CB 1.333 33.146 31.823 -0.017 0.000 1.038 279 V HN 0.500 nan 8.190 nan 0.000 0.446 280 P HA -0.083 nan 4.420 nan 0.000 0.217 280 P C -1.574 175.761 177.300 0.059 0.000 1.162 280 P CA 2.481 65.578 63.100 -0.006 0.000 0.901 280 P CB -1.141 30.649 31.700 0.149 0.000 0.793 281 P HA -0.162 nan 4.420 nan 0.000 0.216 281 P C 1.640 179.005 177.300 0.107 0.000 1.153 281 P CA 1.024 64.204 63.100 0.134 0.000 0.858 281 P CB -0.432 31.357 31.700 0.148 0.000 0.789 282 L N -0.517 120.720 121.223 0.023 0.000 2.093 282 L HA -0.011 4.334 4.340 0.009 0.000 0.208 282 L C 2.260 179.119 176.870 -0.019 0.000 1.085 282 L CA 1.762 56.602 54.840 -0.001 0.000 0.755 282 L CB -1.572 40.397 42.059 -0.150 0.000 0.904 282 L HN -0.132 nan 8.230 nan 0.000 0.435 283 A N -0.667 122.067 122.820 -0.143 0.000 1.917 283 A HA -0.253 4.073 4.320 0.009 0.000 0.219 283 A C 2.179 179.890 177.584 0.212 0.000 1.182 283 A CA 2.257 54.227 52.037 -0.111 0.000 0.633 283 A CB -0.518 18.206 19.000 -0.460 0.000 0.819 283 A HN 0.468 nan 8.150 nan 0.000 0.448 284 M N -0.544 119.173 119.600 0.196 0.000 2.086 284 M HA -0.087 4.398 4.480 0.009 0.000 0.261 284 M C 2.213 178.691 176.300 0.298 0.000 1.067 284 M CA 1.285 56.679 55.300 0.157 0.000 1.116 284 M CB -1.623 30.900 32.600 -0.127 0.000 1.348 284 M HN 0.223 nan 8.290 nan 0.000 0.407 285 V N -1.298 118.846 119.914 0.383 0.000 2.343 285 V HA -0.240 3.885 4.120 0.009 0.000 0.247 285 V C 2.120 178.472 176.094 0.429 0.000 1.051 285 V CA 1.556 64.101 62.300 0.408 0.000 1.036 285 V CB -0.795 31.221 31.823 0.321 0.000 0.654 285 V HN 0.419 nan 8.190 nan 0.000 0.451 286 W N -0.438 120.998 121.300 0.228 0.000 2.388 286 W HA -0.062 4.603 4.660 0.008 0.000 0.294 286 W C 2.574 179.381 176.519 0.481 0.000 1.212 286 W CA 1.113 58.696 57.345 0.396 0.000 1.271 286 W CB -0.674 29.065 29.460 0.465 0.000 1.126 286 W HN 0.180 nan 8.180 nan 0.000 0.535 287 M N -0.546 119.422 119.600 0.614 0.000 2.132 287 M HA -0.183 4.302 4.480 0.009 0.000 0.263 287 M C 1.509 177.917 176.300 0.180 0.000 1.065 287 M CA 1.648 57.149 55.300 0.335 0.000 1.122 287 M CB -0.809 31.990 32.600 0.332 0.000 1.365 287 M HN -0.163 nan 8.290 nan 0.000 0.411 288 D N 0.880 121.409 120.400 0.215 0.000 2.097 288 D HA -0.092 4.554 4.640 0.009 0.000 0.195 288 D C 2.039 178.399 176.300 0.101 0.000 0.989 288 D CA 1.745 55.834 54.000 0.148 0.000 0.827 288 D CB -0.292 40.619 40.800 0.184 0.000 0.966 288 D HN 0.310 nan 8.370 nan 0.000 0.456 289 A N 0.994 123.879 122.820 0.108 0.000 1.908 289 A HA -0.089 4.237 4.320 0.009 0.000 0.218 289 A C 2.271 179.957 177.584 0.171 0.000 1.181 289 A CA 2.309 54.367 52.037 0.035 0.000 0.627 289 A CB -0.886 17.989 19.000 -0.208 0.000 0.818 289 A HN 0.234 nan 8.150 nan 0.000 0.445 290 A N -0.778 122.191 122.820 0.248 0.000 2.131 290 A HA -0.012 4.314 4.320 0.009 0.000 0.220 290 A C 2.169 179.732 177.584 -0.035 0.000 1.158 290 A CA 1.894 53.979 52.037 0.080 0.000 0.665 290 A CB -0.500 18.283 19.000 -0.362 0.000 0.795 290 A HN 0.452 nan 8.150 nan 0.000 0.460 291 S N -0.806 114.889 115.700 -0.009 0.000 2.517 291 S HA 0.011 4.487 4.470 0.009 0.000 0.214 291 S C 1.842 176.442 174.600 -0.000 0.000 0.991 291 S CA 0.771 58.958 58.200 -0.021 0.000 0.906 291 S CB 0.154 63.345 63.200 -0.014 0.000 0.789 291 S HN 0.859 nan 8.310 nan 0.000 0.513 292 S N 0.492 116.202 115.700 0.017 0.000 2.520 292 S HA 0.302 4.777 4.470 0.009 0.000 0.219 292 S C 0.632 175.241 174.600 0.015 0.000 1.028 292 S CA -0.529 57.676 58.200 0.008 0.000 0.921 292 S CB 0.324 63.524 63.200 -0.000 0.000 0.844 292 S HN 0.096 nan 8.310 nan 0.000 0.495 293 R N 1.470 122.000 120.500 0.050 0.000 2.500 293 R HA 0.431 4.776 4.340 0.009 0.000 0.275 293 R C 0.300 176.633 176.300 0.055 0.000 1.051 293 R CA -0.387 55.758 56.100 0.075 0.000 1.088 293 R CB 0.533 30.956 30.300 0.204 0.000 1.063 293 R HN 0.288 nan 8.270 nan 0.000 0.511 294 R N 0.894 121.418 120.500 0.040 0.000 2.468 294 R HA 0.103 4.448 4.340 0.009 0.000 0.280 294 R C -0.580 175.727 176.300 0.011 0.000 0.963 294 R CA -0.135 55.974 56.100 0.014 0.000 1.083 294 R CB 0.234 30.538 30.300 0.006 0.000 1.200 294 R HN 0.638 nan 8.270 nan 0.000 0.541 295 D N 1.272 121.694 120.400 0.036 0.000 2.382 295 D HA -0.051 4.594 4.640 0.009 0.000 0.240 295 D C -0.128 176.135 176.300 -0.063 0.000 1.146 295 D CA 0.447 54.451 54.000 0.006 0.000 0.897 295 D CB 0.623 41.459 40.800 0.060 0.000 1.197 295 D HN -0.071 nan 8.370 nan 0.000 0.432 296 D N 1.315 121.679 120.400 -0.060 0.000 2.467 296 D HA 0.106 4.752 4.640 0.009 0.000 0.220 296 D C -0.068 176.179 176.300 -0.089 0.000 1.103 296 D CA -0.336 53.625 54.000 -0.065 0.000 0.886 296 D CB 0.176 40.956 40.800 -0.034 0.000 1.025 296 D HN 0.299 nan 8.370 nan 0.000 0.514 297 L N 2.737 123.882 121.223 -0.130 0.000 2.653 297 L HA 0.104 4.449 4.340 0.009 0.000 0.232 297 L C 2.075 178.923 176.870 -0.036 0.000 1.169 297 L CA -0.216 54.550 54.840 -0.124 0.000 0.951 297 L CB -0.237 41.703 42.059 -0.199 0.000 1.181 297 L HN 0.336 nan 8.230 nan 0.000 0.460 298 S N 0.914 116.597 115.700 -0.028 0.000 2.402 298 S HA -0.211 4.265 4.470 0.009 0.000 0.233 298 S C 2.226 176.831 174.600 0.009 0.000 1.030 298 S CA 1.966 60.165 58.200 -0.002 0.000 1.003 298 S CB -0.065 63.131 63.200 -0.006 0.000 0.813 298 S HN 0.666 nan 8.310 nan 0.000 0.477 299 S N 0.392 116.093 115.700 0.002 0.000 2.481 299 S HA 0.104 4.579 4.470 0.009 0.000 0.231 299 S C 0.573 175.182 174.600 0.015 0.000 0.996 299 S CA -0.123 58.082 58.200 0.008 0.000 0.942 299 S CB -0.634 62.568 63.200 0.003 0.000 0.768 299 S HN 0.391 nan 8.310 nan 0.000 0.520 300 L N 2.265 123.498 121.223 0.017 0.000 2.513 300 L HA 0.198 4.543 4.340 0.009 0.000 0.272 300 L C 1.138 178.027 176.870 0.032 0.000 1.187 300 L CA 0.714 55.566 54.840 0.021 0.000 0.895 300 L CB 0.397 42.475 42.059 0.032 0.000 1.147 300 L HN 0.260 nan 8.230 nan 0.000 0.483 301 Q N 2.506 122.322 119.800 0.026 0.000 2.423 301 Q HA 0.289 4.635 4.340 0.009 0.000 0.231 301 Q C -0.770 175.244 176.000 0.023 0.000 0.894 301 Q CA 0.212 56.038 55.803 0.039 0.000 0.938 301 Q CB 1.036 29.807 28.738 0.055 0.000 1.079 301 Q HN 0.472 nan 8.270 nan 0.000 0.552 302 V N 1.473 121.385 119.914 -0.002 0.000 2.668 302 V HA 0.319 4.444 4.120 0.009 0.000 0.304 302 V C -1.593 174.461 176.094 -0.066 0.000 1.071 302 V CA -0.777 61.506 62.300 -0.028 0.000 0.894 302 V CB 2.192 33.997 31.823 -0.031 0.000 1.008 302 V HN 0.070 nan 8.190 nan 0.000 0.425 303 L N 4.913 126.079 121.223 -0.094 0.000 2.316 303 L HA 0.573 4.918 4.340 0.009 0.000 0.280 303 L C -0.091 176.697 176.870 -0.136 0.000 1.006 303 L CA 0.230 54.960 54.840 -0.184 0.000 0.836 303 L CB 1.607 43.475 42.059 -0.317 0.000 1.221 303 L HN 0.712 nan 8.230 nan 0.000 0.418 304 Q N 3.751 123.485 119.800 -0.110 0.000 2.261 304 Q HA 0.627 4.972 4.340 0.009 0.000 0.252 304 Q C -1.183 174.778 176.000 -0.064 0.000 0.915 304 Q CA -0.634 55.170 55.803 0.001 0.000 0.915 304 Q CB 2.388 31.226 28.738 0.166 0.000 1.204 304 Q HN 0.498 nan 8.270 nan 0.000 0.421 305 V N 1.439 121.313 119.914 -0.067 0.000 2.569 305 V HA 0.818 4.943 4.120 0.009 0.000 0.301 305 V C 0.104 176.130 176.094 -0.113 0.000 1.044 305 V CA -0.518 61.657 62.300 -0.208 0.000 0.874 305 V CB 1.520 32.962 31.823 -0.636 0.000 1.002 305 V HN 0.968 nan 8.190 nan 0.000 0.424 306 G N 1.830 110.552 108.800 -0.131 0.000 2.650 306 G HA2 0.670 4.635 3.960 0.009 0.000 0.310 306 G HA3 0.670 4.635 3.960 0.009 0.000 0.310 306 G C 0.492 175.244 174.900 -0.246 0.000 1.270 306 G CA 0.199 45.132 45.100 -0.279 0.000 0.810 306 G HN 1.576 nan 8.290 nan 0.000 0.493 307 G N -1.431 107.215 108.800 -0.257 0.000 2.336 307 G HA2 0.326 4.291 3.960 0.009 0.000 0.233 307 G HA3 0.326 4.291 3.960 0.009 0.000 0.233 307 G C 0.580 175.483 174.900 0.006 0.000 1.053 307 G CA 1.431 46.486 45.100 -0.074 0.000 0.625 307 G HN 2.429 nan 8.290 nan 0.000 0.511 308 A N -0.749 122.062 122.820 -0.014 0.000 2.609 308 A HA 0.753 5.078 4.320 0.009 0.000 0.291 308 A C -0.276 177.304 177.584 -0.005 0.000 1.096 308 A CA 0.455 52.490 52.037 -0.003 0.000 0.684 308 A CB 0.990 20.002 19.000 0.019 0.000 1.282 308 A HN 0.823 nan 8.150 nan 0.000 0.412 309 K N 0.672 121.058 120.400 -0.023 0.000 2.416 309 K HA 0.221 4.546 4.320 0.009 0.000 0.283 309 K C -1.233 175.444 176.600 0.127 0.000 1.037 309 K CA 0.030 56.316 56.287 -0.000 0.000 0.995 309 K CB 0.084 32.550 32.500 -0.057 0.000 0.938 309 K HN 0.481 nan 8.250 nan 0.000 0.475 310 F N 4.425 124.350 119.950 -0.042 0.000 2.375 310 F HA 0.176 4.708 4.527 0.009 0.000 0.362 310 F C -0.295 175.494 175.800 -0.017 0.000 1.129 310 F CA -0.483 57.506 58.000 -0.019 0.000 1.154 310 F CB 0.184 39.177 39.000 -0.012 0.000 1.205 310 F HN 0.418 nan 8.300 nan 0.000 0.513 311 S N 4.710 120.328 115.700 -0.138 0.000 2.558 311 S HA 0.197 4.673 4.470 0.009 0.000 0.291 311 S C 1.470 175.864 174.600 -0.344 0.000 1.306 311 S CA 0.127 58.206 58.200 -0.201 0.000 1.056 311 S CB 0.974 64.096 63.200 -0.129 0.000 0.836 311 S HN 0.858 nan 8.310 nan 0.000 0.504 312 A N 2.682 125.372 122.820 -0.216 0.000 1.892 312 A HA -0.197 4.128 4.320 0.009 0.000 0.218 312 A C 2.024 179.481 177.584 -0.212 0.000 1.188 312 A CA 2.102 54.022 52.037 -0.195 0.000 0.631 312 A CB -0.798 18.124 19.000 -0.130 0.000 0.822 312 A HN 0.837 nan 8.150 nan 0.000 0.447 313 E N -0.062 120.026 120.200 -0.187 0.000 2.209 313 E HA -0.076 4.279 4.350 0.009 0.000 0.196 313 E C 1.755 178.252 176.600 -0.171 0.000 0.993 313 E CA 1.613 57.928 56.400 -0.142 0.000 0.819 313 E CB -0.324 29.318 29.700 -0.097 0.000 0.745 313 E HN 0.533 nan 8.360 nan 0.000 0.477 314 A N 0.161 122.788 122.820 -0.321 0.000 1.901 314 A HA 0.380 4.705 4.320 0.009 0.000 0.210 314 A C 2.389 179.682 177.584 -0.486 0.000 1.208 314 A CA 0.978 52.785 52.037 -0.382 0.000 0.644 314 A CB -0.853 17.836 19.000 -0.519 0.000 0.863 314 A HN 0.322 nan 8.150 nan 0.000 0.454 315 A N 1.567 123.876 122.820 -0.852 0.000 1.903 315 A HA -0.273 4.052 4.320 0.009 0.000 0.219 315 A C 2.183 179.731 177.584 -0.061 0.000 1.191 315 A CA 2.312 54.091 52.037 -0.429 0.000 0.638 315 A CB -0.741 18.077 19.000 -0.303 0.000 0.823 315 A HN 0.704 nan 8.150 nan 0.000 0.451 316 R N -0.486 119.960 120.500 -0.090 0.000 2.211 316 R HA -0.124 4.221 4.340 0.009 0.000 0.240 316 R C 1.857 178.173 176.300 0.026 0.000 1.144 316 R CA 1.743 57.830 56.100 -0.021 0.000 0.992 316 R CB -0.428 29.848 30.300 -0.040 0.000 0.869 316 R HN 0.523 nan 8.270 nan 0.000 0.462 317 R N 0.669 121.194 120.500 0.042 0.000 2.200 317 R HA 0.079 4.424 4.340 0.009 0.000 0.208 317 R C 2.116 178.516 176.300 0.167 0.000 1.033 317 R CA 0.660 56.812 56.100 0.086 0.000 1.000 317 R CB -0.048 30.302 30.300 0.083 0.000 0.906 317 R HN 0.022 nan 8.270 nan 0.000 0.462 318 V N 2.037 122.098 119.914 0.244 0.000 2.250 318 V HA -0.373 3.752 4.120 0.009 0.000 0.250 318 V C 2.442 178.706 176.094 0.284 0.000 1.060 318 V CA 2.122 64.637 62.300 0.359 0.000 1.030 318 V CB -0.518 31.490 31.823 0.307 0.000 0.643 318 V HN 0.339 nan 8.190 nan 0.000 0.445 319 K N 0.053 120.557 120.400 0.172 0.000 2.074 319 K HA -0.230 4.096 4.320 0.009 0.000 0.209 319 K C 2.062 178.725 176.600 0.105 0.000 1.048 319 K CA 1.872 58.234 56.287 0.126 0.000 0.926 319 K CB -0.283 32.267 32.500 0.083 0.000 0.713 319 K HN 0.473 nan 8.250 nan 0.000 0.444 320 A N 0.098 122.968 122.820 0.083 0.000 1.935 320 A HA 0.012 4.338 4.320 0.009 0.000 0.214 320 A C 2.101 179.689 177.584 0.005 0.000 1.178 320 A CA 0.842 52.904 52.037 0.041 0.000 0.640 320 A CB -0.079 18.937 19.000 0.027 0.000 0.825 320 A HN 0.159 nan 8.150 nan 0.000 0.447 321 V N -1.726 118.184 119.914 -0.006 0.000 2.488 321 V HA -0.079 4.046 4.120 0.009 0.000 0.246 321 V C 1.836 177.710 176.094 -0.367 0.000 1.046 321 V CA 1.613 63.791 62.300 -0.202 0.000 1.053 321 V CB -0.675 30.978 31.823 -0.284 0.000 0.679 321 V HN 0.585 nan 8.190 nan 0.000 0.458 322 F N -0.226 119.754 119.950 0.049 0.000 2.724 322 F HA 0.465 4.997 4.527 0.008 0.000 0.306 322 F C 1.838 177.646 175.800 0.013 0.000 1.100 322 F CA 0.615 58.630 58.000 0.024 0.000 1.255 322 F CB 0.108 39.139 39.000 0.053 0.000 1.072 322 F HN 0.210 nan 8.300 nan 0.000 0.589 323 G N 1.291 110.194 108.800 0.172 0.000 2.225 323 G HA2 -0.316 3.649 3.960 0.009 0.000 0.267 323 G HA3 -0.316 3.649 3.960 0.009 0.000 0.267 323 G C 0.151 175.117 174.900 0.111 0.000 1.024 323 G CA 0.296 45.461 45.100 0.108 0.000 0.784 323 G HN 0.578 nan 8.290 nan 0.000 0.507 324 C N -2.667 116.717 119.300 0.140 0.000 3.161 324 C HA 0.923 5.388 4.460 0.009 0.000 0.330 324 C C 0.647 175.685 174.990 0.080 0.000 1.396 324 C CA -0.329 58.746 59.018 0.095 0.000 1.536 324 C CB 1.397 29.184 27.740 0.078 0.000 1.978 324 C HN 0.506 nan 8.230 nan 0.000 0.454 325 T N 1.971 116.554 114.554 0.048 0.000 2.869 325 T HA 0.461 4.816 4.350 0.009 0.000 0.295 325 T C -0.304 174.409 174.700 0.021 0.000 0.987 325 T CA 0.073 62.191 62.100 0.031 0.000 1.109 325 T CB 0.742 69.607 68.868 -0.004 0.000 0.932 325 T HN 0.743 nan 8.240 nan 0.000 0.518 326 L N 3.097 124.346 121.223 0.043 0.000 2.357 326 L HA 0.532 4.878 4.340 0.009 0.000 0.273 326 L C -0.230 176.666 176.870 0.043 0.000 1.080 326 L CA -0.175 54.697 54.840 0.055 0.000 0.803 326 L CB 1.278 43.411 42.059 0.124 0.000 1.174 326 L HN 0.665 nan 8.230 nan 0.000 0.443 327 Q N 3.510 123.336 119.800 0.044 0.000 2.275 327 Q HA 0.344 4.690 4.340 0.009 0.000 0.266 327 Q C -1.488 174.570 176.000 0.098 0.000 1.002 327 Q CA -0.574 55.270 55.803 0.068 0.000 0.761 327 Q CB 1.380 30.152 28.738 0.056 0.000 1.255 327 Q HN 0.737 nan 8.270 nan 0.000 0.446 328 Q N 1.871 121.741 119.800 0.117 0.000 2.288 328 Q HA 0.418 4.763 4.340 0.009 0.000 0.254 328 Q C -0.858 175.180 176.000 0.063 0.000 0.932 328 Q CA -0.336 55.527 55.803 0.100 0.000 0.902 328 Q CB 1.919 30.733 28.738 0.125 0.000 1.203 328 Q HN 0.405 nan 8.270 nan 0.000 0.415 329 V N 3.782 123.672 119.914 -0.040 0.000 2.443 329 V HA 0.314 4.439 4.120 0.009 0.000 0.293 329 V C -1.074 174.921 176.094 -0.166 0.000 1.021 329 V CA -0.743 61.434 62.300 -0.205 0.000 0.848 329 V CB 1.179 32.816 31.823 -0.310 0.000 0.998 329 V HN 0.605 nan 8.190 nan 0.000 0.424 330 F N 4.785 124.556 119.950 -0.298 0.000 2.359 330 F HA 0.884 5.416 4.527 0.008 0.000 0.369 330 F C 0.268 175.952 175.800 -0.194 0.000 1.084 330 F CA -1.047 56.833 58.000 -0.200 0.000 1.096 330 F CB 0.913 39.853 39.000 -0.100 0.000 1.335 330 F HN 0.569 nan 8.300 nan 0.000 0.457 331 G N 6.103 114.763 108.800 -0.234 0.000 2.818 331 G HA2 0.746 4.712 3.960 0.009 0.000 0.286 331 G HA3 0.746 4.712 3.960 0.009 0.000 0.286 331 G C -1.425 173.399 174.900 -0.126 0.000 1.364 331 G CA -1.151 43.774 45.100 -0.291 0.000 0.938 331 G HN 0.656 nan 8.290 nan 0.000 0.490 332 M N -1.052 118.517 119.600 -0.051 0.000 2.470 332 M HA 0.660 5.145 4.480 0.009 0.000 0.285 332 M C 0.401 176.751 176.300 0.082 0.000 1.213 332 M CA -0.994 54.343 55.300 0.062 0.000 0.901 332 M CB 2.127 34.789 32.600 0.104 0.000 1.718 332 M HN 0.668 nan 8.290 nan 0.000 0.469 333 A N 0.625 123.502 122.820 0.095 0.000 2.121 333 A HA -0.040 4.285 4.320 0.009 0.000 0.218 333 A C 1.536 179.188 177.584 0.113 0.000 1.154 333 A CA 1.666 53.766 52.037 0.104 0.000 0.679 333 A CB -0.633 18.411 19.000 0.074 0.000 0.795 333 A HN 0.968 nan 8.150 nan 0.000 0.458 334 E N -1.165 119.053 120.200 0.031 0.000 2.274 334 E HA 0.251 4.606 4.350 0.009 0.000 0.194 334 E C 1.388 177.940 176.600 -0.080 0.000 0.996 334 E CA 1.069 57.377 56.400 -0.153 0.000 0.840 334 E CB 0.050 29.393 29.700 -0.595 0.000 0.772 334 E HN 0.628 nan 8.360 nan 0.000 0.491 335 G N -0.595 108.226 108.800 0.035 0.000 2.033 335 G HA2 -0.093 3.872 3.960 0.009 0.000 0.088 335 G HA3 -0.093 3.872 3.960 0.009 0.000 0.088 335 G C -0.913 174.053 174.900 0.110 0.000 0.790 335 G CA -0.468 44.675 45.100 0.071 0.000 1.131 335 G HN 0.108 nan 8.290 nan 0.000 0.361 336 L N 1.896 123.064 121.223 -0.092 0.000 2.742 336 L HA 0.390 4.735 4.340 0.009 0.000 0.297 336 L C -0.234 176.650 176.870 0.023 0.000 1.238 336 L CA 0.487 55.300 54.840 -0.044 0.000 0.895 336 L CB 0.381 42.370 42.059 -0.116 0.000 1.166 336 L HN 0.407 nan 8.230 nan 0.000 0.494 337 V N 5.862 125.856 119.914 0.134 0.000 2.577 337 V HA 0.516 4.642 4.120 0.009 0.000 0.303 337 V C -0.394 175.598 176.094 -0.171 0.000 1.042 337 V CA -0.940 61.285 62.300 -0.124 0.000 0.872 337 V CB 1.949 33.699 31.823 -0.121 0.000 0.998 337 V HN 0.849 nan 8.190 nan 0.000 0.423 338 N N 3.412 121.918 118.700 -0.324 0.000 2.314 338 N HA 0.670 5.415 4.740 0.009 0.000 0.304 338 N C -1.660 173.706 175.510 -0.240 0.000 1.073 338 N CA -0.375 52.579 53.050 -0.160 0.000 0.822 338 N CB 2.633 41.098 38.487 -0.036 0.000 1.280 338 N HN 0.556 nan 8.380 nan 0.000 0.489 339 Y N -0.655 119.638 120.300 -0.012 0.000 2.524 339 Y HA 0.260 4.815 4.550 0.008 0.000 0.347 339 Y C 0.648 176.568 175.900 0.034 0.000 1.005 339 Y CA -0.980 57.123 58.100 0.004 0.000 1.025 339 Y CB 1.498 39.938 38.460 -0.033 0.000 1.275 339 Y HN 0.371 nan 8.280 nan 0.000 0.460 340 T N 0.260 114.966 114.554 0.255 0.000 2.897 340 T HA 0.465 4.821 4.350 0.009 0.000 0.294 340 T C 0.084 174.879 174.700 0.158 0.000 1.004 340 T CA -1.087 61.175 62.100 0.270 0.000 1.106 340 T CB 0.650 69.638 68.868 0.200 0.000 0.949 340 T HN 0.341 nan 8.240 nan 0.000 0.520 341 R N 1.975 122.569 120.500 0.157 0.000 2.539 341 R HA 0.271 4.616 4.340 0.009 0.000 0.275 341 R C 1.528 177.759 176.300 -0.114 0.000 1.077 341 R CA -0.824 55.278 56.100 0.004 0.000 1.097 341 R CB 0.212 30.564 30.300 0.087 0.000 1.018 341 R HN 0.744 nan 8.270 nan 0.000 0.483 342 L N 0.978 121.963 121.223 -0.396 0.000 2.265 342 L HA -0.184 4.161 4.340 0.009 0.000 0.215 342 L C 0.708 177.420 176.870 -0.264 0.000 1.117 342 L CA 1.341 55.848 54.840 -0.556 0.000 0.782 342 L CB -0.344 40.880 42.059 -1.391 0.000 0.914 342 L HN 0.590 nan 8.230 nan 0.000 0.441 343 D N -2.945 117.429 120.400 -0.043 0.000 2.559 343 D HA 0.115 4.761 4.640 0.009 0.000 0.234 343 D C -0.014 176.346 176.300 0.101 0.000 1.226 343 D CA -0.388 53.703 54.000 0.152 0.000 0.830 343 D CB -0.086 40.924 40.800 0.349 0.000 1.028 343 D HN -0.036 nan 8.370 nan 0.000 0.492 344 D N 1.146 121.579 120.400 0.055 0.000 2.312 344 D HA 0.328 4.974 4.640 0.009 0.000 0.248 344 D C -2.136 174.175 176.300 0.019 0.000 1.086 344 D CA -1.620 52.406 54.000 0.043 0.000 0.948 344 D CB 0.884 41.711 40.800 0.045 0.000 1.162 344 D HN -0.004 nan 8.370 nan 0.000 0.446 345 P HA 0.039 nan 4.420 nan 0.000 0.269 345 P C 0.517 177.810 177.300 -0.013 0.000 1.215 345 P CA -0.084 63.011 63.100 -0.009 0.000 0.780 345 P CB 0.724 32.406 31.700 -0.029 0.000 0.898 346 E N 1.973 122.173 120.200 -0.001 0.000 2.130 346 E HA -0.276 4.079 4.350 0.009 0.000 0.196 346 E C 1.622 178.216 176.600 -0.012 0.000 0.998 346 E CA 1.782 58.184 56.400 0.003 0.000 0.806 346 E CB -0.363 29.343 29.700 0.010 0.000 0.738 346 E HN 0.574 nan 8.360 nan 0.000 0.459 347 E N -0.352 119.832 120.200 -0.026 0.000 2.110 347 E HA -0.165 4.190 4.350 0.009 0.000 0.193 347 E C 2.064 178.628 176.600 -0.061 0.000 0.988 347 E CA 1.205 57.580 56.400 -0.040 0.000 0.804 347 E CB -0.135 29.538 29.700 -0.043 0.000 0.745 347 E HN 0.412 nan 8.360 nan 0.000 0.458 348 I N 0.620 121.135 120.570 -0.091 0.000 2.439 348 I HA -0.216 3.960 4.170 0.009 0.000 0.251 348 I C 2.202 178.281 176.117 -0.063 0.000 1.139 348 I CA 0.641 61.847 61.300 -0.157 0.000 1.438 348 I CB -0.039 37.777 38.000 -0.306 0.000 1.085 348 I HN 0.189 nan 8.210 nan 0.000 0.427 349 I N -0.185 120.375 120.570 -0.016 0.000 2.353 349 I HA -0.197 3.979 4.170 0.009 0.000 0.248 349 I C 2.275 178.418 176.117 0.042 0.000 1.119 349 I CA 0.981 62.304 61.300 0.037 0.000 1.417 349 I CB -0.103 37.921 38.000 0.040 0.000 1.078 349 I HN -0.003 nan 8.210 nan 0.000 0.421 350 V N 0.744 120.664 119.914 0.011 0.000 2.951 350 V HA -0.054 4.071 4.120 0.009 0.000 0.255 350 V C 1.439 177.516 176.094 -0.028 0.000 1.088 350 V CA 1.297 63.592 62.300 -0.008 0.000 1.109 350 V CB -0.480 31.329 31.823 -0.024 0.000 0.724 350 V HN 0.457 nan 8.190 nan 0.000 0.471 351 N N -0.252 118.433 118.700 -0.025 0.000 2.184 351 N HA 0.080 4.826 4.740 0.009 0.000 0.206 351 N C 0.742 176.248 175.510 -0.007 0.000 1.151 351 N CA 0.622 53.654 53.050 -0.030 0.000 0.878 351 N CB 1.315 39.778 38.487 -0.040 0.000 1.014 351 N HN 0.625 nan 8.380 nan 0.000 0.512 352 T N -2.050 112.519 114.554 0.024 0.000 2.888 352 T HA 0.436 4.791 4.350 0.009 0.000 0.288 352 T C -0.087 174.679 174.700 0.111 0.000 1.063 352 T CA -0.485 61.662 62.100 0.079 0.000 1.010 352 T CB 2.190 71.146 68.868 0.147 0.000 1.214 352 T HN -0.321 nan 8.240 nan 0.000 0.533 353 Q N 0.341 120.221 119.800 0.134 0.000 2.206 353 Q HA 0.561 4.906 4.340 0.009 0.000 0.265 353 Q C 0.819 176.943 176.000 0.206 0.000 0.866 353 Q CA 0.580 56.462 55.803 0.130 0.000 1.073 353 Q CB 0.352 29.101 28.738 0.019 0.000 1.165 353 Q HN 1.328 nan 8.270 nan 0.000 0.465 354 G N 1.073 110.037 108.800 0.274 0.000 2.741 354 G HA2 -0.248 3.717 3.960 0.009 0.000 0.222 354 G HA3 -0.248 3.717 3.960 0.009 0.000 0.222 354 G C -0.814 174.047 174.900 -0.066 0.000 1.364 354 G CA -0.333 44.888 45.100 0.202 0.000 0.866 354 G HN 0.355 nan 8.290 nan 0.000 0.555 355 K N -0.968 119.252 120.400 -0.300 0.000 2.477 355 K HA 0.714 5.039 4.320 0.009 0.000 0.255 355 K C -3.155 173.373 176.600 -0.119 0.000 0.952 355 K CA -2.061 54.022 56.287 -0.339 0.000 0.826 355 K CB 2.434 34.492 32.500 -0.737 0.000 1.331 355 K HN 0.360 nan 8.250 nan 0.000 0.437 356 P HA -0.146 nan 4.420 nan 0.000 0.263 356 P C 0.448 177.789 177.300 0.069 0.000 1.168 356 P CA 0.421 63.541 63.100 0.034 0.000 0.759 356 P CB 0.306 32.035 31.700 0.048 0.000 0.782 357 M N 1.093 120.780 119.600 0.145 0.000 2.419 357 M HA 0.053 4.539 4.480 0.009 0.000 0.264 357 M C 0.598 176.947 176.300 0.082 0.000 1.082 357 M CA 1.123 56.493 55.300 0.117 0.000 1.119 357 M CB 0.103 32.792 32.600 0.148 0.000 1.398 357 M HN 0.136 nan 8.290 nan 0.000 0.453 358 S N 0.586 116.398 115.700 0.187 0.000 2.509 358 S HA 0.468 4.944 4.470 0.009 0.000 0.297 358 S C -2.087 172.621 174.600 0.180 0.000 1.118 358 S CA -1.572 56.788 58.200 0.266 0.000 1.074 358 S CB 1.399 64.931 63.200 0.553 0.000 1.038 358 S HN 0.012 nan 8.310 nan 0.000 0.498 359 P HA 0.049 nan 4.420 nan 0.000 0.226 359 P C -0.168 176.973 177.300 -0.264 0.000 1.153 359 P CA 0.937 63.945 63.100 -0.153 0.000 0.777 359 P CB -0.022 31.480 31.700 -0.330 0.000 0.794 360 Y N -1.498 118.875 120.300 0.121 0.000 2.457 360 Y HA 0.146 4.702 4.550 0.010 0.000 0.263 360 Y C 0.668 176.622 175.900 0.091 0.000 1.164 360 Y CA -0.480 57.680 58.100 0.100 0.000 1.274 360 Y CB -0.435 38.070 38.460 0.075 0.000 1.097 360 Y HN -0.146 nan 8.280 nan 0.000 0.523 361 D N 2.116 122.638 120.400 0.203 0.000 2.383 361 D HA 0.046 4.692 4.640 0.009 0.000 0.252 361 D C -0.258 176.104 176.300 0.103 0.000 1.166 361 D CA 0.389 54.461 54.000 0.120 0.000 0.879 361 D CB 0.739 41.611 40.800 0.120 0.000 1.164 361 D HN 0.372 nan 8.370 nan 0.000 0.462 362 E N 0.949 121.206 120.200 0.095 0.000 2.151 362 E HA 0.363 4.718 4.350 0.009 0.000 0.275 362 E C -0.711 176.029 176.600 0.235 0.000 0.936 362 E CA -0.529 55.973 56.400 0.170 0.000 0.777 362 E CB 1.427 31.243 29.700 0.192 0.000 1.108 362 E HN 0.152 nan 8.360 nan 0.000 0.401 363 S N 2.647 118.465 115.700 0.196 0.000 2.513 363 S HA 0.559 5.034 4.470 0.009 0.000 0.299 363 S C -0.572 174.060 174.600 0.052 0.000 1.087 363 S CA -0.810 57.471 58.200 0.135 0.000 1.012 363 S CB 1.230 64.476 63.200 0.076 0.000 1.044 363 S HN 0.349 nan 8.310 nan 0.000 0.485 364 R N 1.203 121.646 120.500 -0.095 0.000 2.621 364 R HA 0.561 4.906 4.340 0.009 0.000 0.284 364 R C -1.676 174.473 176.300 -0.252 0.000 0.998 364 R CA -0.727 55.218 56.100 -0.258 0.000 0.895 364 R CB 2.001 31.902 30.300 -0.665 0.000 1.195 364 R HN 0.383 nan 8.270 nan 0.000 0.450 365 V N 3.318 123.190 119.914 -0.071 0.000 2.293 365 V HA 0.339 4.464 4.120 0.009 0.000 0.275 365 V C -0.624 175.607 176.094 0.229 0.000 1.021 365 V CA -0.720 61.600 62.300 0.033 0.000 0.815 365 V CB 0.473 32.334 31.823 0.062 0.000 1.025 365 V HN 0.563 nan 8.190 nan 0.000 0.448 366 W N 2.892 124.206 121.300 0.023 0.000 2.485 366 W HA 0.555 5.221 4.660 0.009 0.000 0.364 366 W C 0.301 176.879 176.519 0.099 0.000 1.171 366 W CA -1.196 56.168 57.345 0.032 0.000 1.304 366 W CB 0.960 30.418 29.460 -0.004 0.000 1.335 366 W HN 0.645 nan 8.180 nan 0.000 0.643 367 D N -0.455 120.121 120.400 0.294 0.000 2.440 367 D HA 0.070 4.716 4.640 0.009 0.000 0.258 367 D C 0.528 176.935 176.300 0.178 0.000 1.092 367 D CA -0.341 53.783 54.000 0.207 0.000 1.016 367 D CB 0.624 41.485 40.800 0.102 0.000 1.141 367 D HN 0.225 nan 8.370 nan 0.000 0.552 368 D N -0.786 119.654 120.400 0.067 0.000 2.292 368 D HA -0.187 4.458 4.640 0.009 0.000 0.205 368 D C 0.715 176.783 176.300 -0.386 0.000 0.994 368 D CA 1.225 55.120 54.000 -0.175 0.000 0.897 368 D CB -0.074 40.535 40.800 -0.318 0.000 0.907 368 D HN 0.469 nan 8.370 nan 0.000 0.467 369 H N 0.174 119.235 119.070 -0.015 0.000 2.488 369 H HA 0.094 4.655 4.556 0.009 0.000 0.294 369 H C -0.173 175.043 175.328 -0.188 0.000 1.088 369 H CA -0.198 55.800 56.048 -0.083 0.000 1.086 369 H CB 0.365 30.078 29.762 -0.081 0.000 1.569 369 H HN -0.058 nan 8.280 nan 0.000 0.548 370 D N 0.877 121.196 120.400 -0.135 0.000 2.911 370 D HA -0.188 4.457 4.640 0.009 0.000 0.227 370 D C -0.033 175.602 176.300 -1.107 0.000 1.164 370 D CA 0.615 54.305 54.000 -0.517 0.000 0.782 370 D CB -0.936 39.581 40.800 -0.472 0.000 1.094 370 D HN 0.452 nan 8.370 nan 0.000 0.425 371 R N 0.721 120.867 120.500 -0.589 0.000 2.393 371 R HA 0.345 4.690 4.340 0.009 0.000 0.310 371 R C -0.241 175.850 176.300 -0.349 0.000 0.968 371 R CA -0.849 54.948 56.100 -0.505 0.000 0.867 371 R CB 1.233 31.414 30.300 -0.198 0.000 1.124 371 R HN 0.009 nan 8.270 nan 0.000 0.450 372 D N 1.990 122.238 120.400 -0.252 0.000 2.487 372 D HA -0.047 4.598 4.640 0.009 0.000 0.243 372 D C 0.179 176.536 176.300 0.095 0.000 1.154 372 D CA 0.496 54.577 54.000 0.136 0.000 0.876 372 D CB 1.346 42.237 40.800 0.152 0.000 1.161 372 D HN 0.069 nan 8.370 nan 0.000 0.478 373 V N 3.297 123.301 119.914 0.150 0.000 3.185 373 V HA 0.011 4.136 4.120 0.009 0.000 0.305 373 V C 0.580 176.717 176.094 0.072 0.000 1.090 373 V CA -0.290 62.067 62.300 0.094 0.000 1.107 373 V CB 1.005 32.886 31.823 0.097 0.000 1.061 373 V HN 0.424 nan 8.190 nan 0.000 0.480 374 K N 4.281 124.711 120.400 0.051 0.000 2.319 374 K HA 0.252 4.578 4.320 0.009 0.000 0.265 374 K C -2.450 174.178 176.600 0.047 0.000 1.000 374 K CA -1.202 55.111 56.287 0.043 0.000 0.943 374 K CB -0.079 32.440 32.500 0.032 0.000 0.950 374 K HN 0.478 nan 8.250 nan 0.000 0.485 375 P HA -0.149 nan 4.420 nan 0.000 0.261 375 P C 0.594 177.919 177.300 0.042 0.000 1.165 375 P CA 1.300 64.427 63.100 0.046 0.000 0.759 375 P CB 0.305 32.029 31.700 0.041 0.000 0.772 376 G N 1.476 110.303 108.800 0.046 0.000 2.212 376 G HA2 -0.234 3.731 3.960 0.009 0.000 0.266 376 G HA3 -0.234 3.731 3.960 0.009 0.000 0.266 376 G C 0.264 175.185 174.900 0.035 0.000 0.978 376 G CA -0.122 45.003 45.100 0.041 0.000 0.632 376 G HN 0.507 nan 8.290 nan 0.000 0.537 377 E N 0.934 121.156 120.200 0.037 0.000 2.374 377 E HA 0.441 4.796 4.350 0.009 0.000 0.260 377 E C 0.499 177.115 176.600 0.028 0.000 1.101 377 E CA 0.078 56.496 56.400 0.031 0.000 0.907 377 E CB 0.606 30.327 29.700 0.035 0.000 1.014 377 E HN 0.192 nan 8.360 nan 0.000 0.427 378 T N 0.669 115.231 114.554 0.013 0.000 2.889 378 T HA 0.609 4.965 4.350 0.009 0.000 0.291 378 T C 0.259 174.948 174.700 -0.019 0.000 0.995 378 T CA -0.158 61.938 62.100 -0.006 0.000 1.092 378 T CB 1.200 70.056 68.868 -0.020 0.000 0.954 378 T HN 0.581 nan 8.240 nan 0.000 0.506 379 G N 0.852 109.626 108.800 -0.044 0.000 2.490 379 G HA2 0.332 4.297 3.960 0.009 0.000 0.308 379 G HA3 0.332 4.297 3.960 0.009 0.000 0.308 379 G C -1.629 173.195 174.900 -0.127 0.000 1.286 379 G CA -0.851 44.204 45.100 -0.075 0.000 0.825 379 G HN 0.679 nan 8.290 nan 0.000 0.479 380 H N -0.206 118.891 119.070 0.044 0.000 2.722 380 H HA 0.324 4.886 4.556 0.009 0.000 0.328 380 H C -0.373 174.932 175.328 -0.038 0.000 1.067 380 H CA 0.008 56.062 56.048 0.010 0.000 1.447 380 H CB 2.020 31.798 29.762 0.028 0.000 1.469 380 H HN 0.308 nan 8.280 nan 0.000 0.544 381 L N 4.839 126.092 121.223 0.051 0.000 2.265 381 L HA 0.259 4.605 4.340 0.009 0.000 0.288 381 L C -1.204 175.596 176.870 -0.117 0.000 1.058 381 L CA -0.269 54.561 54.840 -0.016 0.000 0.809 381 L CB 0.302 42.401 42.059 0.067 0.000 1.179 381 L HN 0.348 nan 8.230 nan 0.000 0.429 382 L N 4.477 125.572 121.223 -0.213 0.000 2.333 382 L HA 0.806 5.152 4.340 0.009 0.000 0.269 382 L C 0.109 176.994 176.870 0.026 0.000 1.010 382 L CA -0.135 54.570 54.840 -0.226 0.000 0.818 382 L CB 2.223 43.940 42.059 -0.570 0.000 1.306 382 L HN 0.661 nan 8.230 nan 0.000 0.430 383 T N 1.375 116.049 114.554 0.200 0.000 2.868 383 T HA 0.751 5.107 4.350 0.009 0.000 0.306 383 T C -1.637 173.117 174.700 0.091 0.000 1.224 383 T CA -0.646 61.584 62.100 0.218 0.000 1.012 383 T CB 1.443 70.367 68.868 0.093 0.000 1.221 383 T HN 0.663 nan 8.240 nan 0.000 0.499 384 R N 1.278 121.709 120.500 -0.116 0.000 2.561 384 R HA 0.664 5.009 4.340 0.009 0.000 0.266 384 R C -0.869 175.359 176.300 -0.121 0.000 1.091 384 R CA -0.191 55.729 56.100 -0.300 0.000 0.927 384 R CB 1.445 31.120 30.300 -1.042 0.000 1.240 384 R HN 1.022 nan 8.270 nan 0.000 0.449 385 G N 2.584 111.384 108.800 -0.001 0.000 2.428 385 G HA2 0.258 4.223 3.960 0.009 0.000 0.304 385 G HA3 0.258 4.223 3.960 0.009 0.000 0.304 385 G C -2.701 172.226 174.900 0.046 0.000 1.303 385 G CA -0.861 44.256 45.100 0.029 0.000 0.825 385 G HN 0.362 nan 8.290 nan 0.000 0.484 386 P HA 0.022 nan 4.420 nan 0.000 0.220 386 P C 0.510 177.823 177.300 0.021 0.000 1.148 386 P CA 1.461 64.121 63.100 -0.734 0.000 0.803 386 P CB -0.118 31.055 31.700 -0.880 0.000 0.782 387 Y N -4.439 115.976 120.300 0.192 0.000 2.715 387 Y HA 0.554 5.109 4.550 0.009 0.000 0.255 387 Y C -0.541 175.575 175.900 0.360 0.000 1.139 387 Y CA -0.807 57.471 58.100 0.297 0.000 1.151 387 Y CB -0.603 37.996 38.460 0.232 0.000 1.201 387 Y HN -0.373 nan 8.280 nan 0.000 0.556 388 T N 4.693 119.351 114.554 0.173 0.000 2.770 388 T HA 0.433 4.788 4.350 0.009 0.000 0.283 388 T C 0.337 175.126 174.700 0.149 0.000 0.988 388 T CA -0.746 61.394 62.100 0.066 0.000 0.957 388 T CB 0.956 69.782 68.868 -0.070 0.000 0.930 388 T HN 0.481 nan 8.240 nan 0.000 0.443 389 I N 0.876 121.409 120.570 -0.062 0.000 3.161 389 I HA 0.291 4.466 4.170 0.009 0.000 0.284 389 I C 0.830 176.594 176.117 -0.588 0.000 1.252 389 I CA -0.285 60.777 61.300 -0.398 0.000 1.374 389 I CB 0.650 38.455 38.000 -0.325 0.000 1.359 389 I HN 0.353 nan 8.210 nan 0.000 0.606 390 R N 2.735 122.667 120.500 -0.947 0.000 2.432 390 R HA 0.427 4.773 4.340 0.009 0.000 0.260 390 R C 0.066 175.450 176.300 -1.527 0.000 0.935 390 R CA 0.092 55.552 56.100 -1.067 0.000 1.080 390 R CB 0.377 30.116 30.300 -0.934 0.000 1.155 390 R HN 0.990 nan 8.270 nan 0.000 0.531 391 G N -0.187 107.839 108.800 -1.289 0.000 2.402 391 G HA2 0.202 4.167 3.960 0.009 0.000 0.301 391 G HA3 0.202 4.167 3.960 0.009 0.000 0.301 391 G C -1.534 173.194 174.900 -0.286 0.000 1.615 391 G CA -0.858 43.682 45.100 -0.934 0.000 0.889 391 G HN -0.046 nan 8.290 nan 0.000 0.647 392 Y N -0.078 120.330 120.300 0.181 0.000 2.314 392 Y HA 0.414 4.969 4.550 0.009 0.000 0.334 392 Y C 0.796 176.827 175.900 0.218 0.000 1.266 392 Y CA -0.058 58.187 58.100 0.242 0.000 1.391 392 Y CB 0.701 39.361 38.460 0.332 0.000 1.306 392 Y HN 0.612 nan 8.280 nan 0.000 0.558 393 Y N 3.024 123.502 120.300 0.297 0.000 2.632 393 Y HA 0.015 4.571 4.550 0.009 0.000 0.329 393 Y C 0.430 176.444 175.900 0.190 0.000 1.174 393 Y CA -0.976 57.218 58.100 0.156 0.000 1.469 393 Y CB 0.018 38.521 38.460 0.072 0.000 1.242 393 Y HN 0.598 nan 8.280 nan 0.000 0.540 394 K N 3.762 123.956 120.400 -0.342 0.000 3.834 394 K HA -0.162 4.164 4.320 0.009 0.000 0.276 394 K C -0.539 176.132 176.600 0.118 0.000 0.850 394 K CA 0.833 56.973 56.287 -0.245 0.000 0.704 394 K CB -1.551 30.607 32.500 -0.571 0.000 1.644 394 K HN 0.649 nan 8.250 nan 0.000 0.440 395 A N 0.942 123.863 122.820 0.168 0.000 3.453 395 A HA 0.195 4.520 4.320 0.009 0.000 0.262 395 A C 0.849 178.561 177.584 0.214 0.000 1.026 395 A CA -0.698 51.477 52.037 0.230 0.000 0.938 395 A CB 0.335 19.518 19.000 0.306 0.000 1.246 395 A HN 0.414 nan 8.150 nan 0.000 0.546 396 E N 0.494 120.775 120.200 0.135 0.000 2.048 396 E HA -0.290 4.066 4.350 0.009 0.000 0.202 396 E C 1.689 178.370 176.600 0.135 0.000 1.021 396 E CA 1.845 58.310 56.400 0.109 0.000 0.825 396 E CB 0.047 29.785 29.700 0.063 0.000 0.756 396 E HN 0.871 nan 8.360 nan 0.000 0.454 397 E N 0.220 120.497 120.200 0.128 0.000 2.023 397 E HA -0.296 4.059 4.350 0.009 0.000 0.196 397 E C 2.167 178.862 176.600 0.158 0.000 1.003 397 E CA 1.536 58.009 56.400 0.121 0.000 0.809 397 E CB -0.138 29.624 29.700 0.103 0.000 0.755 397 E HN 0.270 nan 8.360 nan 0.000 0.449 398 H N 0.421 119.555 119.070 0.107 0.000 2.387 398 H HA -0.071 4.490 4.556 0.009 0.000 0.299 398 H C 1.840 177.314 175.328 0.244 0.000 1.099 398 H CA 2.020 58.143 56.048 0.124 0.000 1.315 398 H CB -0.000 29.802 29.762 0.067 0.000 1.380 398 H HN 0.197 nan 8.280 nan 0.000 0.513 399 N N 0.059 118.985 118.700 0.377 0.000 2.166 399 N HA -0.106 4.639 4.740 0.009 0.000 0.186 399 N C 1.942 177.657 175.510 0.343 0.000 1.019 399 N CA 1.118 54.465 53.050 0.495 0.000 0.856 399 N CB -0.549 38.154 38.487 0.360 0.000 0.993 399 N HN 0.487 nan 8.380 nan 0.000 0.426 400 A N 0.645 123.577 122.820 0.187 0.000 1.972 400 A HA 0.046 4.371 4.320 0.009 0.000 0.219 400 A C 2.248 179.882 177.584 0.083 0.000 1.169 400 A CA 1.859 53.971 52.037 0.125 0.000 0.635 400 A CB -0.515 18.535 19.000 0.083 0.000 0.810 400 A HN 0.326 nan 8.150 nan 0.000 0.446 401 A N -1.305 121.524 122.820 0.015 0.000 2.030 401 A HA 0.168 4.493 4.320 0.009 0.000 0.215 401 A C 2.207 179.719 177.584 -0.120 0.000 1.164 401 A CA 1.443 53.438 52.037 -0.068 0.000 0.697 401 A CB -0.278 18.636 19.000 -0.143 0.000 0.827 401 A HN 0.400 nan 8.150 nan 0.000 0.457 402 S N -1.032 114.584 115.700 -0.141 0.000 2.501 402 S HA 0.324 4.799 4.470 0.009 0.000 0.220 402 S C -0.254 174.070 174.600 -0.461 0.000 0.997 402 S CA 0.136 58.163 58.200 -0.288 0.000 0.919 402 S CB -0.127 62.937 63.200 -0.226 0.000 0.778 402 S HN 0.410 nan 8.310 nan 0.000 0.523 403 F N 1.782 121.798 119.950 0.110 0.000 2.540 403 F HA 0.381 4.913 4.527 0.009 0.000 0.317 403 F C 0.667 176.525 175.800 0.096 0.000 1.104 403 F CA -1.309 56.757 58.000 0.110 0.000 0.913 403 F CB 1.039 40.082 39.000 0.072 0.000 1.170 403 F HN -0.179 nan 8.300 nan 0.000 0.450 404 T N -1.866 112.868 114.554 0.301 0.000 2.860 404 T HA 0.155 4.510 4.350 0.009 0.000 0.299 404 T C 0.926 175.767 174.700 0.235 0.000 1.045 404 T CA -0.545 61.715 62.100 0.267 0.000 1.071 404 T CB 0.869 69.936 68.868 0.332 0.000 0.985 404 T HN 0.747 nan 8.240 nan 0.000 0.537 405 E N 0.900 121.212 120.200 0.188 0.000 2.160 405 E HA -0.183 4.172 4.350 0.009 0.000 0.195 405 E C 1.653 178.332 176.600 0.131 0.000 0.991 405 E CA 1.461 57.941 56.400 0.133 0.000 0.810 405 E CB -0.082 29.682 29.700 0.106 0.000 0.742 405 E HN 0.834 nan 8.360 nan 0.000 0.466 406 D N -1.139 119.375 120.400 0.190 0.000 2.323 406 D HA -0.018 4.627 4.640 0.009 0.000 0.209 406 D C 1.409 177.803 176.300 0.156 0.000 0.973 406 D CA 1.009 55.121 54.000 0.186 0.000 0.874 406 D CB 0.634 41.591 40.800 0.261 0.000 0.930 406 D HN 0.290 nan 8.370 nan 0.000 0.521 407 G N -0.385 108.520 108.800 0.176 0.000 2.273 407 G HA2 -0.132 3.834 3.960 0.009 0.000 0.162 407 G HA3 -0.132 3.834 3.960 0.009 0.000 0.162 407 G C -0.188 174.751 174.900 0.066 0.000 1.006 407 G CA -0.591 44.546 45.100 0.062 0.000 0.704 407 G HN 0.185 nan 8.290 nan 0.000 0.487 408 F N 0.754 120.778 119.950 0.124 0.000 2.389 408 F HA 0.617 5.149 4.527 0.008 0.000 0.337 408 F C 0.511 176.413 175.800 0.169 0.000 1.112 408 F CA -0.697 57.351 58.000 0.080 0.000 1.192 408 F CB 0.684 39.614 39.000 -0.117 0.000 1.185 408 F HN 0.148 nan 8.300 nan 0.000 0.552 409 Y N 4.450 124.847 120.300 0.161 0.000 2.328 409 Y HA 0.409 4.965 4.550 0.009 0.000 0.337 409 Y C -0.280 175.550 175.900 -0.116 0.000 1.008 409 Y CA -1.705 56.356 58.100 -0.064 0.000 1.129 409 Y CB 0.645 39.087 38.460 -0.030 0.000 1.185 409 Y HN 0.462 nan 8.280 nan 0.000 0.476 410 R N 4.187 124.208 120.500 -0.800 0.000 2.248 410 R HA 0.120 4.466 4.340 0.009 0.000 0.337 410 R C 0.867 176.484 176.300 -1.139 0.000 1.106 410 R CA 0.490 56.169 56.100 -0.702 0.000 0.959 410 R CB -0.012 30.053 30.300 -0.391 0.000 1.075 410 R HN 0.920 nan 8.270 nan 0.000 0.480 411 T N -0.352 113.672 114.554 -0.884 0.000 2.962 411 T HA -0.037 4.319 4.350 0.009 0.000 0.270 411 T C 1.446 176.055 174.700 -0.152 0.000 1.088 411 T CA 0.976 62.756 62.100 -0.533 0.000 1.127 411 T CB -0.102 68.709 68.868 -0.096 0.000 0.883 411 T HN 0.832 nan 8.240 nan 0.000 0.493 412 G N 0.973 109.703 108.800 -0.116 0.000 2.157 412 G HA2 -0.176 3.790 3.960 0.009 0.000 0.248 412 G HA3 -0.176 3.790 3.960 0.009 0.000 0.248 412 G C -0.371 174.569 174.900 0.067 0.000 0.979 412 G CA 0.113 45.219 45.100 0.010 0.000 0.650 412 G HN 0.637 nan 8.290 nan 0.000 0.529 413 D N 0.363 120.810 120.400 0.078 0.000 2.181 413 D HA 0.538 5.183 4.640 0.009 0.000 0.248 413 D C 0.255 176.566 176.300 0.020 0.000 1.020 413 D CA -0.348 53.694 54.000 0.070 0.000 0.891 413 D CB 1.500 42.392 40.800 0.153 0.000 1.187 413 D HN -0.004 nan 8.370 nan 0.000 0.443 414 I N 2.278 122.821 120.570 -0.045 0.000 2.321 414 I HA 0.229 4.405 4.170 0.009 0.000 0.291 414 I C 0.543 176.615 176.117 -0.075 0.000 0.998 414 I CA -0.652 60.584 61.300 -0.108 0.000 1.227 414 I CB 0.783 38.695 38.000 -0.147 0.000 1.368 414 I HN 0.163 nan 8.210 nan 0.000 0.466 415 V N 5.346 125.232 119.914 -0.047 0.000 3.165 415 V HA 0.811 4.936 4.120 0.009 0.000 0.309 415 V C -0.815 175.278 176.094 -0.003 0.000 1.267 415 V CA -1.034 61.252 62.300 -0.024 0.000 1.067 415 V CB 2.699 34.536 31.823 0.022 0.000 1.082 415 V HN 0.879 nan 8.190 nan 0.000 0.451 416 R N 1.027 121.535 120.500 0.015 0.000 2.808 416 R HA 0.811 5.156 4.340 0.009 0.000 0.272 416 R C -1.917 174.415 176.300 0.053 0.000 0.995 416 R CA -0.946 55.172 56.100 0.029 0.000 0.917 416 R CB 2.157 32.469 30.300 0.020 0.000 1.217 416 R HN 0.792 nan 8.270 nan 0.000 0.471 417 L N 1.502 122.762 121.223 0.062 0.000 2.325 417 L HA 0.427 4.772 4.340 0.009 0.000 0.278 417 L C 0.481 177.403 176.870 0.086 0.000 1.023 417 L CA -0.871 54.018 54.840 0.081 0.000 0.811 417 L CB 2.003 44.108 42.059 0.077 0.000 1.249 417 L HN 0.768 nan 8.230 nan 0.000 0.431 418 T N 0.381 115.007 114.554 0.119 0.000 2.810 418 T HA 0.250 4.605 4.350 0.009 0.000 0.277 418 T C 1.314 176.083 174.700 0.115 0.000 0.973 418 T CA -0.337 61.833 62.100 0.116 0.000 0.949 418 T CB 0.941 69.903 68.868 0.157 0.000 1.075 418 T HN 0.578 nan 8.240 nan 0.000 0.537 419 R N 0.392 120.948 120.500 0.094 0.000 2.075 419 R HA -0.019 4.326 4.340 0.009 0.000 0.232 419 R C 1.147 177.516 176.300 0.115 0.000 1.126 419 R CA 1.295 57.446 56.100 0.085 0.000 0.963 419 R CB -0.046 30.289 30.300 0.058 0.000 0.858 419 R HN 0.568 nan 8.270 nan 0.000 0.435 420 D N -0.603 119.899 120.400 0.171 0.000 2.324 420 D HA 0.063 4.708 4.640 0.009 0.000 0.235 420 D C 0.831 177.283 176.300 0.254 0.000 1.095 420 D CA 0.759 54.899 54.000 0.233 0.000 0.871 420 D CB 0.733 41.717 40.800 0.306 0.000 0.906 420 D HN 0.490 nan 8.370 nan 0.000 0.522 421 G N 0.583 109.502 108.800 0.199 0.000 2.141 421 G HA2 -0.289 3.676 3.960 0.009 0.000 0.242 421 G HA3 -0.289 3.676 3.960 0.009 0.000 0.242 421 G C 0.018 174.957 174.900 0.066 0.000 0.982 421 G CA -0.328 44.835 45.100 0.105 0.000 0.662 421 G HN 0.255 nan 8.290 nan 0.000 0.527 422 Y N -0.170 120.167 120.300 0.062 0.000 2.314 422 Y HA 0.625 5.183 4.550 0.013 0.000 0.334 422 Y C 1.359 177.304 175.900 0.074 0.000 1.266 422 Y CA -0.451 57.691 58.100 0.071 0.000 1.391 422 Y CB 0.641 39.136 38.460 0.058 0.000 1.306 422 Y HN 0.134 nan 8.280 nan 0.000 0.558 423 I N 2.239 122.937 120.570 0.212 0.000 2.378 423 I HA 0.300 4.476 4.170 0.009 0.000 0.291 423 I C -1.089 175.101 176.117 0.122 0.000 0.992 423 I CA -0.850 60.550 61.300 0.166 0.000 1.154 423 I CB 1.354 39.489 38.000 0.225 0.000 1.315 423 I HN 0.144 nan 8.210 nan 0.000 0.448 424 V N 7.392 127.345 119.914 0.064 0.000 2.293 424 V HA 0.224 4.349 4.120 0.009 0.000 0.275 424 V C 0.194 176.257 176.094 -0.051 0.000 1.021 424 V CA -0.666 61.640 62.300 0.010 0.000 0.815 424 V CB 1.368 33.201 31.823 0.017 0.000 1.025 424 V HN 0.403 nan 8.190 nan 0.000 0.448 425 V N 4.203 124.033 119.914 -0.141 0.000 2.614 425 V HA 0.125 4.251 4.120 0.009 0.000 0.291 425 V C 1.333 177.340 176.094 -0.145 0.000 1.049 425 V CA 0.264 62.430 62.300 -0.223 0.000 1.038 425 V CB 1.503 33.032 31.823 -0.490 0.000 0.980 425 V HN 1.004 nan 8.190 nan 0.000 0.481 426 E N 2.902 123.033 120.200 -0.115 0.000 2.057 426 E HA 0.310 4.665 4.350 0.009 0.000 0.190 426 E C 0.796 177.347 176.600 -0.081 0.000 0.969 426 E CA 1.006 57.359 56.400 -0.077 0.000 0.812 426 E CB 0.622 30.286 29.700 -0.060 0.000 0.777 426 E HN 0.931 nan 8.360 nan 0.000 0.455 427 G N -0.327 108.416 108.800 -0.095 0.000 2.341 427 G HA2 0.140 4.106 3.960 0.009 0.000 0.293 427 G HA3 0.140 4.106 3.960 0.009 0.000 0.293 427 G C -1.452 173.414 174.900 -0.056 0.000 1.298 427 G CA -0.919 44.134 45.100 -0.077 0.000 0.868 427 G HN 0.056 nan 8.290 nan 0.000 0.540 428 R N 0.094 120.578 120.500 -0.026 0.000 2.539 428 R HA 0.497 4.843 4.340 0.009 0.000 0.275 428 R C 1.696 178.000 176.300 0.006 0.000 1.077 428 R CA 0.251 56.354 56.100 0.005 0.000 1.097 428 R CB 1.300 31.616 30.300 0.026 0.000 1.018 428 R HN 0.768 nan 8.270 nan 0.000 0.483 429 A N 3.558 126.394 122.820 0.027 0.000 1.903 429 A HA -0.250 4.076 4.320 0.009 0.000 0.219 429 A C 1.671 179.275 177.584 0.034 0.000 1.191 429 A CA 1.640 53.701 52.037 0.040 0.000 0.638 429 A CB -0.289 18.783 19.000 0.119 0.000 0.823 429 A HN 0.729 nan 8.150 nan 0.000 0.451 430 K N -0.674 119.746 120.400 0.034 0.000 2.280 430 K HA -0.109 4.216 4.320 0.009 0.000 0.202 430 K C 0.463 177.070 176.600 0.012 0.000 1.047 430 K CA 1.195 57.496 56.287 0.024 0.000 0.942 430 K CB -0.134 32.381 32.500 0.025 0.000 0.739 430 K HN 0.402 nan 8.250 nan 0.000 0.457 431 D N 0.740 121.144 120.400 0.006 0.000 2.339 431 D HA -0.032 4.614 4.640 0.009 0.000 0.217 431 D C 0.202 176.501 176.300 -0.001 0.000 1.050 431 D CA 0.336 54.335 54.000 -0.003 0.000 0.856 431 D CB 0.113 40.906 40.800 -0.012 0.000 0.922 431 D HN 0.160 nan 8.370 nan 0.000 0.518 432 Q N 0.538 120.340 119.800 0.003 0.000 2.332 432 Q HA 0.254 4.599 4.340 0.009 0.000 0.263 432 Q C -0.346 175.662 176.000 0.014 0.000 0.979 432 Q CA 0.102 55.908 55.803 0.006 0.000 0.885 432 Q CB 0.793 29.532 28.738 0.003 0.000 1.218 432 Q HN 0.122 nan 8.270 nan 0.000 0.405 433 I N 3.986 124.570 120.570 0.023 0.000 2.330 433 I HA 0.222 4.397 4.170 0.009 0.000 0.289 433 I C -0.458 175.682 176.117 0.039 0.000 1.001 433 I CA -0.592 60.726 61.300 0.030 0.000 1.193 433 I CB 1.139 39.160 38.000 0.035 0.000 1.345 433 I HN 0.513 nan 8.210 nan 0.000 0.461 434 N N 7.195 125.913 118.700 0.029 0.000 2.801 434 N HA 0.172 4.917 4.740 0.009 0.000 0.235 434 N C -0.344 175.181 175.510 0.025 0.000 1.069 434 N CA -0.347 52.717 53.050 0.023 0.000 0.946 434 N CB 1.089 39.583 38.487 0.012 0.000 1.212 434 N HN 0.509 nan 8.380 nan 0.000 0.509 435 R N 0.824 121.348 120.500 0.041 0.000 2.210 435 R HA 0.204 4.549 4.340 0.009 0.000 0.338 435 R C 0.716 177.029 176.300 0.022 0.000 1.062 435 R CA -0.035 56.093 56.100 0.046 0.000 0.902 435 R CB 0.095 30.446 30.300 0.085 0.000 1.050 435 R HN 0.621 nan 8.270 nan 0.000 0.461 436 G N 3.239 112.051 108.800 0.021 0.000 2.441 436 G HA2 -0.262 3.703 3.960 0.009 0.000 0.298 436 G HA3 -0.262 3.703 3.960 0.009 0.000 0.298 436 G C 0.756 175.643 174.900 -0.021 0.000 0.949 436 G CA 0.789 45.896 45.100 0.011 0.000 1.072 436 G HN 1.335 nan 8.290 nan 0.000 0.512 437 G N -1.562 107.222 108.800 -0.027 0.000 2.149 437 G HA2 -0.105 3.860 3.960 0.009 0.000 0.235 437 G HA3 -0.105 3.860 3.960 0.009 0.000 0.235 437 G C -0.200 174.640 174.900 -0.100 0.000 1.018 437 G CA 0.537 45.607 45.100 -0.050 0.000 0.728 437 G HN 1.038 nan 8.290 nan 0.000 0.508 438 E N -0.141 119.995 120.200 -0.106 0.000 2.290 438 E HA 0.285 4.640 4.350 0.009 0.000 0.274 438 E C -0.272 176.297 176.600 -0.052 0.000 0.889 438 E CA -0.765 55.517 56.400 -0.198 0.000 0.760 438 E CB 1.631 31.056 29.700 -0.460 0.000 1.206 438 E HN 0.349 nan 8.360 nan 0.000 0.419 439 K N 1.250 121.639 120.400 -0.017 0.000 2.205 439 K HA 0.472 4.797 4.320 0.009 0.000 0.279 439 K C -0.386 176.304 176.600 0.151 0.000 1.027 439 K CA -0.495 55.823 56.287 0.051 0.000 0.932 439 K CB 1.357 33.872 32.500 0.025 0.000 1.032 439 K HN 0.136 nan 8.250 nan 0.000 0.466 440 V N 2.060 122.049 119.914 0.125 0.000 2.487 440 V HA 0.329 4.454 4.120 0.009 0.000 0.298 440 V C -0.389 175.740 176.094 0.057 0.000 1.028 440 V CA -1.077 61.299 62.300 0.126 0.000 0.860 440 V CB 1.634 33.524 31.823 0.111 0.000 0.991 440 V HN 0.877 nan 8.190 nan 0.000 0.427 441 A N 3.660 126.504 122.820 0.041 0.000 2.415 441 A HA 0.667 4.992 4.320 0.009 0.000 0.309 441 A C 1.424 179.015 177.584 0.011 0.000 1.356 441 A CA 0.328 52.375 52.037 0.016 0.000 0.998 441 A CB 0.450 19.456 19.000 0.011 0.000 1.145 441 A HN 1.337 nan 8.150 nan 0.000 0.545 442 A N 1.900 124.724 122.820 0.007 0.000 1.884 442 A HA -0.217 4.108 4.320 0.009 0.000 0.219 442 A C 2.004 179.593 177.584 0.009 0.000 1.197 442 A CA 1.930 53.970 52.037 0.005 0.000 0.637 442 A CB -0.408 18.589 19.000 -0.005 0.000 0.827 442 A HN 0.789 nan 8.150 nan 0.000 0.450 443 E N 0.010 120.210 120.200 -0.000 0.000 2.160 443 E HA -0.246 4.109 4.350 0.009 0.000 0.195 443 E C 1.953 178.561 176.600 0.014 0.000 0.991 443 E CA 1.583 57.983 56.400 0.001 0.000 0.810 443 E CB -0.292 29.396 29.700 -0.019 0.000 0.742 443 E HN 0.794 nan 8.360 nan 0.000 0.466 444 E N -0.087 120.126 120.200 0.022 0.000 2.085 444 E HA -0.149 4.207 4.350 0.009 0.000 0.194 444 E C 2.105 178.790 176.600 0.142 0.000 0.994 444 E CA 1.523 57.955 56.400 0.053 0.000 0.801 444 E CB 0.187 29.916 29.700 0.048 0.000 0.743 444 E HN 0.143 nan 8.360 nan 0.000 0.453 445 V N 1.144 121.122 119.914 0.105 0.000 2.453 445 V HA -0.186 3.939 4.120 0.009 0.000 0.247 445 V C 2.012 178.190 176.094 0.140 0.000 1.048 445 V CA 1.926 64.301 62.300 0.125 0.000 1.049 445 V CB -0.501 31.343 31.823 0.035 0.000 0.672 445 V HN 0.250 nan 8.190 nan 0.000 0.457 446 E N 0.651 120.902 120.200 0.086 0.000 2.077 446 E HA -0.268 4.087 4.350 0.009 0.000 0.193 446 E C 2.096 178.746 176.600 0.083 0.000 0.989 446 E CA 1.530 57.978 56.400 0.080 0.000 0.800 446 E CB -0.309 29.422 29.700 0.053 0.000 0.746 446 E HN 0.600 nan 8.360 nan 0.000 0.452 447 N N 0.396 119.123 118.700 0.044 0.000 2.094 447 N HA -0.205 4.540 4.740 0.009 0.000 0.191 447 N C 1.722 177.228 175.510 -0.006 0.000 1.023 447 N CA 1.403 54.438 53.050 -0.024 0.000 0.857 447 N CB -0.037 38.390 38.487 -0.101 0.000 1.013 447 N HN 0.263 nan 8.380 nan 0.000 0.426 448 H N 0.112 119.224 119.070 0.070 0.000 2.293 448 H HA -0.059 4.503 4.556 0.010 0.000 0.300 448 H C 2.068 177.545 175.328 0.249 0.000 1.082 448 H CA 1.542 57.676 56.048 0.143 0.000 1.308 448 H CB -0.426 29.407 29.762 0.117 0.000 1.375 448 H HN 0.254 nan 8.280 nan 0.000 0.495 449 L N 0.697 122.110 121.223 0.317 0.000 2.187 449 L HA -0.193 4.153 4.340 0.009 0.000 0.213 449 L C 2.554 179.504 176.870 0.133 0.000 1.100 449 L CA 0.604 55.570 54.840 0.210 0.000 0.765 449 L CB -0.404 41.735 42.059 0.134 0.000 0.904 449 L HN 0.193 nan 8.230 nan 0.000 0.437 450 L N -0.484 120.807 121.223 0.114 0.000 2.362 450 L HA -0.116 4.229 4.340 0.009 0.000 0.219 450 L C 2.610 179.519 176.870 0.065 0.000 1.134 450 L CA 0.619 55.498 54.840 0.064 0.000 0.807 450 L CB -0.560 41.511 42.059 0.020 0.000 0.927 450 L HN 0.251 nan 8.230 nan 0.000 0.447 451 A N -1.917 120.979 122.820 0.125 0.000 2.123 451 A HA -0.102 4.224 4.320 0.009 0.000 0.214 451 A C 1.106 178.734 177.584 0.073 0.000 1.152 451 A CA 0.171 52.299 52.037 0.152 0.000 0.728 451 A CB -0.459 18.711 19.000 0.283 0.000 0.814 451 A HN 0.315 nan 8.150 nan 0.000 0.464 452 H N 0.559 119.498 119.070 -0.218 0.000 2.767 452 H HA 0.189 4.750 4.556 0.009 0.000 0.316 452 H C -1.982 173.214 175.328 -0.219 0.000 1.059 452 H CA -1.719 54.001 56.048 -0.546 0.000 1.461 452 H CB 1.252 30.505 29.762 -0.848 0.000 1.475 452 H HN 0.004 nan 8.280 nan 0.000 0.531 453 P HA -0.092 nan 4.420 nan 0.000 0.222 453 P C 0.389 177.738 177.300 0.083 0.000 1.142 453 P CA 1.452 64.499 63.100 -0.088 0.000 0.788 453 P CB 0.307 31.904 31.700 -0.172 0.000 0.767 454 A N -1.613 121.409 122.820 0.336 0.000 2.465 454 A HA 0.246 4.571 4.320 0.009 0.000 0.255 454 A C 0.369 178.035 177.584 0.136 0.000 1.274 454 A CA 0.063 52.220 52.037 0.200 0.000 0.920 454 A CB 0.124 19.228 19.000 0.173 0.000 1.033 454 A HN -0.019 nan 8.150 nan 0.000 0.516 455 V N 0.859 120.861 119.914 0.147 0.000 2.384 455 V HA 0.184 4.310 4.120 0.009 0.000 0.287 455 V C 1.249 177.421 176.094 0.129 0.000 1.020 455 V CA -0.477 61.895 62.300 0.121 0.000 0.850 455 V CB 1.080 32.951 31.823 0.080 0.000 0.987 455 V HN 0.679 nan 8.190 nan 0.000 0.436 456 H N 3.403 122.512 119.070 0.065 0.000 2.384 456 H HA 0.132 4.694 4.556 0.010 0.000 0.300 456 H C -0.063 175.310 175.328 0.075 0.000 1.057 456 H CA 1.249 57.328 56.048 0.052 0.000 1.370 456 H CB 0.927 30.696 29.762 0.012 0.000 1.417 456 H HN 0.669 nan 8.280 nan 0.000 0.527 457 D N -0.922 119.530 120.400 0.086 0.000 2.622 457 D HA 0.549 5.194 4.640 0.009 0.000 0.255 457 D C -1.679 174.830 176.300 0.349 0.000 1.246 457 D CA 0.055 54.139 54.000 0.139 0.000 0.795 457 D CB 2.100 42.988 40.800 0.147 0.000 1.369 457 D HN 0.395 nan 8.370 nan 0.000 0.425 458 A N 0.266 123.337 122.820 0.419 0.000 2.488 458 A HA 0.814 5.139 4.320 0.009 0.000 0.298 458 A C -1.575 176.104 177.584 0.158 0.000 1.044 458 A CA -0.121 52.137 52.037 0.370 0.000 0.693 458 A CB 1.655 20.765 19.000 0.183 0.000 1.272 458 A HN 0.736 nan 8.150 nan 0.000 0.402 459 A N 2.423 125.186 122.820 -0.095 0.000 2.357 459 A HA 0.685 5.011 4.320 0.009 0.000 0.295 459 A C -0.588 176.937 177.584 -0.098 0.000 1.121 459 A CA -0.212 51.651 52.037 -0.290 0.000 0.742 459 A CB 0.802 19.294 19.000 -0.846 0.000 1.181 459 A HN 1.286 nan 8.150 nan 0.000 0.454 460 M N 4.411 123.988 119.600 -0.039 0.000 2.180 460 M HA 0.638 5.123 4.480 0.009 0.000 0.350 460 M C -0.886 175.420 176.300 0.011 0.000 1.125 460 M CA -0.546 54.761 55.300 0.010 0.000 1.031 460 M CB 1.067 33.670 32.600 0.005 0.000 1.623 460 M HN 0.793 nan 8.290 nan 0.000 0.451 461 V N 1.855 121.802 119.914 0.056 0.000 3.141 461 V HA 0.813 4.939 4.120 0.009 0.000 0.312 461 V C -0.272 175.850 176.094 0.048 0.000 1.157 461 V CA -0.722 61.604 62.300 0.043 0.000 1.041 461 V CB 1.518 33.368 31.823 0.045 0.000 1.071 461 V HN 0.929 nan 8.190 nan 0.000 0.441 462 S N 2.670 118.390 115.700 0.033 0.000 2.603 462 S HA 0.770 5.246 4.470 0.009 0.000 0.268 462 S C -0.242 174.380 174.600 0.038 0.000 1.317 462 S CA -0.324 57.894 58.200 0.030 0.000 1.012 462 S CB 0.939 64.152 63.200 0.021 0.000 0.926 462 S HN 1.670 nan 8.310 nan 0.000 0.539 463 M N -1.065 118.552 119.600 0.029 0.000 2.484 463 M HA 0.631 5.116 4.480 0.009 0.000 0.289 463 M C -3.329 172.980 176.300 0.014 0.000 1.206 463 M CA -2.202 53.114 55.300 0.027 0.000 0.892 463 M CB 1.769 34.384 32.600 0.024 0.000 1.712 463 M HN 0.244 nan 8.290 nan 0.000 0.462 464 P HA 0.166 nan 4.420 nan 0.000 0.269 464 P C -1.456 175.836 177.300 -0.012 0.000 1.209 464 P CA 0.342 63.438 63.100 -0.008 0.000 0.776 464 P CB 0.440 32.130 31.700 -0.015 0.000 0.876 465 D N 1.542 121.927 120.400 -0.025 0.000 2.764 465 D HA 0.012 4.657 4.640 0.009 0.000 0.227 465 D C 0.751 176.992 176.300 -0.097 0.000 1.347 465 D CA -0.201 53.781 54.000 -0.030 0.000 0.953 465 D CB 1.451 42.269 40.800 0.030 0.000 1.476 465 D HN 0.427 nan 8.370 nan 0.000 0.585 466 Q N 2.377 122.031 119.800 -0.244 0.000 2.291 466 Q HA -0.105 4.240 4.340 0.009 0.000 0.206 466 Q C 0.519 176.249 176.000 -0.450 0.000 0.976 466 Q CA 1.328 56.885 55.803 -0.411 0.000 0.875 466 Q CB -0.055 28.307 28.738 -0.628 0.000 0.927 466 Q HN 0.474 nan 8.270 nan 0.000 0.450 467 F N 0.186 120.136 119.950 -0.000 0.000 2.437 467 F HA 0.223 4.756 4.527 0.009 0.000 0.288 467 F C 1.674 177.473 175.800 -0.002 0.000 1.085 467 F CA 0.071 58.070 58.000 -0.001 0.000 1.430 467 F CB 0.465 39.464 39.000 -0.001 0.000 1.120 467 F HN -0.080 nan 8.300 nan 0.000 0.556 468 L N -0.775 120.546 121.223 0.162 0.000 2.693 468 L HA 0.423 4.768 4.340 0.009 0.000 0.235 468 L C 1.815 178.713 176.870 0.046 0.000 1.127 468 L CA 0.573 55.469 54.840 0.093 0.000 0.914 468 L CB -0.029 42.082 42.059 0.087 0.000 1.193 468 L HN 0.387 nan 8.230 nan 0.000 0.502 469 G N 0.730 109.544 108.800 0.023 0.000 2.990 469 G HA2 -0.302 3.663 3.960 0.009 0.000 0.225 469 G HA3 -0.302 3.663 3.960 0.009 0.000 0.225 469 G C 0.311 175.213 174.900 0.003 0.000 1.304 469 G CA 0.236 45.337 45.100 0.002 0.000 0.816 469 G HN 0.418 nan 8.290 nan 0.000 0.528 470 E N -0.143 120.067 120.200 0.017 0.000 2.343 470 E HA 0.663 5.019 4.350 0.009 0.000 0.278 470 E C -0.271 176.348 176.600 0.030 0.000 0.910 470 E CA -0.759 55.653 56.400 0.019 0.000 0.757 470 E CB 2.076 31.788 29.700 0.019 0.000 1.218 470 E HN 0.374 nan 8.360 nan 0.000 0.435 471 R N 0.161 120.678 120.500 0.028 0.000 2.960 471 R HA 0.579 4.925 4.340 0.009 0.000 0.249 471 R C -0.882 175.431 176.300 0.023 0.000 1.192 471 R CA -0.777 55.342 56.100 0.030 0.000 1.035 471 R CB 1.924 32.241 30.300 0.028 0.000 1.234 471 R HN 0.561 nan 8.270 nan 0.000 0.493 472 S N -0.904 114.805 115.700 0.015 0.000 2.482 472 S HA 0.502 4.978 4.470 0.009 0.000 0.303 472 S C -0.801 173.785 174.600 -0.023 0.000 1.091 472 S CA -0.751 57.453 58.200 0.006 0.000 1.057 472 S CB 1.605 64.811 63.200 0.011 0.000 1.031 472 S HN 0.625 nan 8.310 nan 0.000 0.485 473 C N 3.408 122.691 119.300 -0.027 0.000 2.396 473 C HA 0.788 5.254 4.460 0.009 0.000 0.321 473 C C -0.370 174.566 174.990 -0.091 0.000 1.233 473 C CA -0.334 58.623 59.018 -0.102 0.000 1.440 473 C CB 0.465 28.132 27.740 -0.122 0.000 2.110 473 C HN 0.961 nan 8.230 nan 0.000 0.473 474 V N 7.193 127.003 119.914 -0.173 0.000 2.417 474 V HA 0.609 4.735 4.120 0.009 0.000 0.291 474 V C -0.927 175.041 176.094 -0.210 0.000 1.024 474 V CA -0.269 61.969 62.300 -0.103 0.000 0.861 474 V CB 1.151 32.928 31.823 -0.076 0.000 0.985 474 V HN 0.777 nan 8.190 nan 0.000 0.436 475 F N 7.353 127.233 119.950 -0.117 0.000 2.411 475 F HA 0.562 5.094 4.527 0.009 0.000 0.350 475 F C 0.370 176.270 175.800 0.166 0.000 1.114 475 F CA -0.525 57.465 58.000 -0.017 0.000 1.135 475 F CB 1.095 40.094 39.000 -0.001 0.000 1.120 475 F HN 0.217 nan 8.300 nan 0.000 0.495 476 I N 5.087 125.771 120.570 0.191 0.000 2.474 476 I HA 0.350 4.525 4.170 0.009 0.000 0.294 476 I C -0.146 176.148 176.117 0.295 0.000 1.005 476 I CA -0.758 60.681 61.300 0.231 0.000 1.113 476 I CB 1.879 39.877 38.000 -0.003 0.000 1.289 476 I HN 0.450 nan 8.210 nan 0.000 0.436 477 I N 7.426 128.117 120.570 0.202 0.000 2.307 477 I HA 0.247 4.423 4.170 0.009 0.000 0.289 477 I C -2.227 173.983 176.117 0.154 0.000 1.021 477 I CA -1.783 59.553 61.300 0.059 0.000 1.224 477 I CB 1.535 39.427 38.000 -0.180 0.000 1.376 477 I HN 0.173 nan 8.210 nan 0.000 0.470 478 P HA 0.028 nan 4.420 nan 0.000 0.268 478 P C -0.416 176.923 177.300 0.066 0.000 1.204 478 P CA -0.348 62.815 63.100 0.105 0.000 0.768 478 P CB 0.431 32.142 31.700 0.019 0.000 0.842 479 R N 3.154 123.705 120.500 0.085 0.000 4.071 479 R HA 0.132 4.477 4.340 0.009 0.000 0.220 479 R C -0.247 176.070 176.300 0.029 0.000 1.614 479 R CA 0.209 56.359 56.100 0.083 0.000 1.505 479 R CB -0.948 29.422 30.300 0.116 0.000 1.384 479 R HN 0.569 nan 8.270 nan 0.000 0.758 480 D N -0.135 120.262 120.400 -0.005 0.000 4.797 480 D HA -0.234 4.411 4.640 0.009 0.000 0.136 480 D C -1.233 175.040 176.300 -0.045 0.000 0.727 480 D CA 0.561 54.546 54.000 -0.025 0.000 0.962 480 D CB -0.688 40.104 40.800 -0.015 0.000 0.653 480 D HN 0.366 nan 8.370 nan 0.000 0.608 481 E N 0.604 120.774 120.200 -0.050 0.000 2.383 481 E HA 0.493 4.849 4.350 0.009 0.000 0.257 481 E C -0.572 175.952 176.600 -0.127 0.000 1.079 481 E CA 0.737 57.089 56.400 -0.081 0.000 0.934 481 E CB 0.409 30.070 29.700 -0.064 0.000 0.978 481 E HN 0.559 nan 8.360 nan 0.000 0.462 482 A N 7.180 129.870 122.820 -0.216 0.000 2.545 482 A HA 0.221 4.546 4.320 0.009 0.000 0.253 482 A C -1.845 175.460 177.584 -0.465 0.000 1.074 482 A CA -0.951 50.831 52.037 -0.425 0.000 0.760 482 A CB -0.422 18.153 19.000 -0.709 0.000 1.005 482 A HN 0.591 nan 8.150 nan 0.000 0.506 483 P HA 0.200 nan 4.420 nan 0.000 0.274 483 P C -0.550 176.581 177.300 -0.282 0.000 1.256 483 P CA -0.414 62.548 63.100 -0.228 0.000 0.795 483 P CB 0.636 32.242 31.700 -0.156 0.000 1.038 484 K N 0.166 120.505 120.400 -0.100 0.000 2.202 484 K HA 0.256 4.582 4.320 0.009 0.000 0.264 484 K C 1.427 178.116 176.600 0.149 0.000 1.010 484 K CA -0.168 56.115 56.287 -0.006 0.000 0.940 484 K CB 0.493 32.997 32.500 0.008 0.000 0.983 484 K HN 0.484 nan 8.250 nan 0.000 0.475 485 A N 2.019 124.985 122.820 0.243 0.000 1.902 485 A HA -0.171 4.154 4.320 0.009 0.000 0.217 485 A C 2.063 179.702 177.584 0.091 0.000 1.181 485 A CA 2.229 54.383 52.037 0.196 0.000 0.623 485 A CB -0.537 18.542 19.000 0.131 0.000 0.818 485 A HN 0.755 nan 8.150 nan 0.000 0.443 486 A N -0.585 122.279 122.820 0.074 0.000 2.015 486 A HA -0.140 4.186 4.320 0.009 0.000 0.219 486 A C 1.980 179.606 177.584 0.070 0.000 1.163 486 A CA 1.644 53.714 52.037 0.056 0.000 0.646 486 A CB -0.438 18.589 19.000 0.045 0.000 0.806 486 A HN 0.686 nan 8.150 nan 0.000 0.448 487 E N -0.139 120.106 120.200 0.076 0.000 2.106 487 E HA -0.111 4.245 4.350 0.009 0.000 0.192 487 E C 1.822 178.496 176.600 0.125 0.000 0.984 487 E CA 0.798 57.257 56.400 0.098 0.000 0.806 487 E CB -0.134 29.612 29.700 0.076 0.000 0.750 487 E HN 0.656 nan 8.360 nan 0.000 0.458 488 L N 0.380 121.642 121.223 0.064 0.000 2.109 488 L HA -0.110 4.235 4.340 0.009 0.000 0.207 488 L C 2.509 179.470 176.870 0.152 0.000 1.086 488 L CA 0.982 55.858 54.840 0.059 0.000 0.760 488 L CB -0.232 41.813 42.059 -0.023 0.000 0.910 488 L HN 0.030 nan 8.230 nan 0.000 0.437 489 K N 0.298 120.753 120.400 0.092 0.000 2.057 489 K HA -0.120 4.206 4.320 0.009 0.000 0.207 489 K C 2.243 178.892 176.600 0.082 0.000 1.049 489 K CA 1.347 57.673 56.287 0.066 0.000 0.931 489 K CB -0.242 32.277 32.500 0.032 0.000 0.714 489 K HN 0.249 nan 8.250 nan 0.000 0.440 490 A N 1.181 124.064 122.820 0.104 0.000 1.902 490 A HA -0.177 4.149 4.320 0.009 0.000 0.217 490 A C 1.995 179.655 177.584 0.127 0.000 1.181 490 A CA 1.132 53.226 52.037 0.094 0.000 0.623 490 A CB -0.701 18.359 19.000 0.100 0.000 0.818 490 A HN 0.357 nan 8.150 nan 0.000 0.443 491 F N 0.717 120.705 119.950 0.062 0.000 2.095 491 F HA -0.177 4.356 4.527 0.009 0.000 0.298 491 F C 1.862 177.689 175.800 0.045 0.000 1.104 491 F CA 1.901 59.957 58.000 0.092 0.000 1.232 491 F CB -0.240 38.884 39.000 0.207 0.000 0.987 491 F HN 0.145 nan 8.300 nan 0.000 0.475 492 L N -0.364 120.919 121.223 0.100 0.000 2.141 492 L HA -0.138 4.207 4.340 0.009 0.000 0.209 492 L C 2.673 179.449 176.870 -0.156 0.000 1.094 492 L CA 1.149 55.941 54.840 -0.079 0.000 0.763 492 L CB -0.649 41.402 42.059 -0.013 0.000 0.908 492 L HN 0.083 nan 8.230 nan 0.000 0.437 493 R N 0.043 120.493 120.500 -0.084 0.000 2.075 493 R HA -0.168 4.177 4.340 0.009 0.000 0.232 493 R C 2.342 178.579 176.300 -0.104 0.000 1.126 493 R CA 1.121 57.172 56.100 -0.082 0.000 0.963 493 R CB -0.069 30.210 30.300 -0.035 0.000 0.858 493 R HN 0.195 nan 8.270 nan 0.000 0.435 494 E N 0.889 121.019 120.200 -0.117 0.000 2.204 494 E HA -0.191 4.164 4.350 0.009 0.000 0.195 494 E C 1.436 177.934 176.600 -0.171 0.000 0.990 494 E CA 1.207 57.531 56.400 -0.127 0.000 0.821 494 E CB 0.110 29.734 29.700 -0.127 0.000 0.750 494 E HN 0.295 nan 8.360 nan 0.000 0.477 495 R N -1.198 119.155 120.500 -0.245 0.000 2.313 495 R HA 0.063 4.408 4.340 0.009 0.000 0.199 495 R C 1.347 177.556 176.300 -0.151 0.000 0.958 495 R CA 0.558 56.526 56.100 -0.219 0.000 1.047 495 R CB 0.171 30.301 30.300 -0.284 0.000 0.955 495 R HN 0.238 nan 8.270 nan 0.000 0.481 496 G N 0.855 109.569 108.800 -0.142 0.000 2.143 496 G HA2 -0.261 3.705 3.960 0.009 0.000 0.249 496 G HA3 -0.261 3.705 3.960 0.009 0.000 0.249 496 G C 0.037 174.852 174.900 -0.142 0.000 0.981 496 G CA -0.380 44.654 45.100 -0.112 0.000 0.665 496 G HN 0.256 nan 8.290 nan 0.000 0.528 497 L N 1.175 122.265 121.223 -0.221 0.000 2.499 497 L HA 0.483 4.828 4.340 0.009 0.000 0.273 497 L C 1.340 178.078 176.870 -0.220 0.000 1.195 497 L CA 0.558 55.229 54.840 -0.282 0.000 0.882 497 L CB 0.458 42.280 42.059 -0.395 0.000 1.133 497 L HN 0.602 nan 8.230 nan 0.000 0.483 498 A N 4.458 127.132 122.820 -0.244 0.000 2.565 498 A HA 0.201 4.527 4.320 0.009 0.000 0.237 498 A C 1.387 178.814 177.584 -0.262 0.000 1.053 498 A CA 0.606 52.498 52.037 -0.241 0.000 0.755 498 A CB 0.345 19.126 19.000 -0.365 0.000 0.980 498 A HN 1.071 nan 8.150 nan 0.000 0.506 499 A N 2.446 125.204 122.820 -0.102 0.000 1.958 499 A HA -0.181 4.145 4.320 0.009 0.000 0.221 499 A C 1.741 179.313 177.584 -0.020 0.000 1.178 499 A CA 2.138 54.150 52.037 -0.043 0.000 0.642 499 A CB -1.033 17.982 19.000 0.025 0.000 0.816 499 A HN 1.645 nan 8.150 nan 0.000 0.453 500 Y N -1.163 119.125 120.300 -0.020 0.000 2.616 500 Y HA 0.214 4.769 4.550 0.009 0.000 0.296 500 Y C 1.606 177.497 175.900 -0.016 0.000 1.154 500 Y CA 1.057 59.148 58.100 -0.015 0.000 1.325 500 Y CB -0.223 38.231 38.460 -0.010 0.000 1.007 500 Y HN 0.201 nan 8.280 nan 0.000 0.542 501 K N 0.750 120.892 120.400 -0.429 0.000 2.356 501 K HA 0.244 4.569 4.320 0.009 0.000 0.195 501 K C 0.123 176.632 176.600 -0.151 0.000 1.037 501 K CA -0.039 56.060 56.287 -0.314 0.000 1.014 501 K CB 0.321 32.559 32.500 -0.437 0.000 0.815 501 K HN 0.264 nan 8.250 nan 0.000 0.507 502 I N 3.700 124.194 120.570 -0.127 0.000 2.598 502 I HA 0.013 4.188 4.170 0.009 0.000 0.284 502 I C -2.230 173.862 176.117 -0.040 0.000 1.140 502 I CA -2.090 59.165 61.300 -0.075 0.000 1.420 502 I CB 0.261 38.225 38.000 -0.060 0.000 1.387 502 I HN -0.197 nan 8.210 nan 0.000 0.553 503 P HA -0.052 nan 4.420 nan 0.000 0.262 503 P C -0.017 177.262 177.300 -0.036 0.000 1.182 503 P CA 0.182 63.259 63.100 -0.039 0.000 0.761 503 P CB 0.493 32.158 31.700 -0.057 0.000 0.795 504 D N 2.106 122.489 120.400 -0.028 0.000 2.183 504 D HA -0.059 4.586 4.640 0.009 0.000 0.203 504 D C 0.824 177.098 176.300 -0.043 0.000 0.969 504 D CA 1.303 55.291 54.000 -0.020 0.000 0.842 504 D CB 0.448 41.246 40.800 -0.004 0.000 0.957 504 D HN 0.347 nan 8.370 nan 0.000 0.484 505 R N 0.078 120.533 120.500 -0.076 0.000 2.725 505 R HA 0.447 4.792 4.340 0.009 0.000 0.277 505 R C -1.846 174.333 176.300 -0.202 0.000 0.987 505 R CA -0.503 55.526 56.100 -0.119 0.000 0.901 505 R CB 2.147 32.376 30.300 -0.119 0.000 1.207 505 R HN -0.284 nan 8.270 nan 0.000 0.463 506 V N 3.505 123.271 119.914 -0.246 0.000 2.487 506 V HA 0.427 4.552 4.120 0.009 0.000 0.298 506 V C -0.770 174.999 176.094 -0.540 0.000 1.028 506 V CA -0.748 61.306 62.300 -0.409 0.000 0.860 506 V CB 1.750 33.337 31.823 -0.394 0.000 0.991 506 V HN 0.716 nan 8.190 nan 0.000 0.427 507 E N 3.817 123.591 120.200 -0.710 0.000 2.165 507 E HA 0.482 4.838 4.350 0.009 0.000 0.266 507 E C -1.309 174.983 176.600 -0.513 0.000 0.889 507 E CA -0.352 55.682 56.400 -0.609 0.000 0.756 507 E CB 2.215 31.377 29.700 -0.897 0.000 1.131 507 E HN 0.476 nan 8.360 nan 0.000 0.411 508 F N 2.048 121.988 119.950 -0.017 0.000 2.408 508 F HA 0.362 4.894 4.527 0.009 0.000 0.344 508 F C 0.692 176.554 175.800 0.102 0.000 1.112 508 F CA -0.751 57.279 58.000 0.050 0.000 1.096 508 F CB 1.179 40.186 39.000 0.012 0.000 1.129 508 F HN 0.117 nan 8.300 nan 0.000 0.486 509 V N 0.083 120.176 119.914 0.299 0.000 3.160 509 V HA 0.485 4.610 4.120 0.009 0.000 0.310 509 V C 0.137 176.295 176.094 0.106 0.000 1.181 509 V CA -0.862 61.570 62.300 0.221 0.000 1.047 509 V CB 1.937 33.943 31.823 0.304 0.000 1.068 509 V HN 0.803 nan 8.190 nan 0.000 0.441 510 E N 0.892 121.118 120.200 0.044 0.000 2.318 510 E HA 0.193 4.548 4.350 0.009 0.000 0.193 510 E C 0.588 177.120 176.600 -0.114 0.000 0.998 510 E CA 0.980 57.359 56.400 -0.035 0.000 0.859 510 E CB 0.383 30.068 29.700 -0.025 0.000 0.812 510 E HN 1.075 nan 8.360 nan 0.000 0.492 511 S N -1.475 114.168 115.700 -0.095 0.000 2.587 511 S HA 0.410 4.886 4.470 0.009 0.000 0.269 511 S C -0.863 173.722 174.600 -0.025 0.000 1.154 511 S CA -1.033 57.070 58.200 -0.162 0.000 0.824 511 S CB 0.547 63.705 63.200 -0.071 0.000 1.118 511 S HN 0.110 nan 8.310 nan 0.000 0.462 512 F N 1.161 121.125 119.950 0.023 0.000 2.425 512 F HA 0.574 5.106 4.527 0.008 0.000 0.331 512 F C -2.257 173.516 175.800 -0.044 0.000 1.085 512 F CA -2.585 55.398 58.000 -0.028 0.000 1.028 512 F CB 1.618 40.609 39.000 -0.015 0.000 1.177 512 F HN 0.339 nan 8.300 nan 0.000 0.487 513 P HA 0.140 nan 4.420 nan 0.000 0.271 513 P C -1.431 175.895 177.300 0.043 0.000 1.216 513 P CA -0.158 62.962 63.100 0.034 0.000 0.771 513 P CB 0.628 32.307 31.700 -0.035 0.000 0.864 514 Q N 0.189 120.011 119.800 0.037 0.000 2.416 514 Q HA 0.533 4.879 4.340 0.009 0.000 0.279 514 Q C 0.280 176.293 176.000 0.022 0.000 1.101 514 Q CA -0.929 54.896 55.803 0.036 0.000 0.830 514 Q CB 1.607 30.372 28.738 0.045 0.000 1.402 514 Q HN 0.475 nan 8.270 nan 0.000 0.445 515 T N -2.794 111.773 114.554 0.022 0.000 2.814 515 T HA 0.303 4.659 4.350 0.009 0.000 0.284 515 T C 1.269 175.979 174.700 0.017 0.000 0.998 515 T CA -0.059 62.060 62.100 0.032 0.000 0.935 515 T CB 0.438 69.332 68.868 0.043 0.000 1.167 515 T HN 0.709 nan 8.240 nan 0.000 0.545 516 G N -0.620 108.199 108.800 0.032 0.000 2.440 516 G HA2 -0.170 3.795 3.960 0.009 0.000 0.218 516 G HA3 -0.170 3.795 3.960 0.009 0.000 0.218 516 G C 1.444 176.315 174.900 -0.048 0.000 1.154 516 G CA 0.908 45.997 45.100 -0.018 0.000 0.767 516 G HN 0.690 nan 8.290 nan 0.000 0.552 517 V N 0.175 120.036 119.914 -0.088 0.000 3.461 517 V HA 0.435 4.560 4.120 0.009 0.000 0.267 517 V C 1.811 177.833 176.094 -0.119 0.000 1.186 517 V CA 1.755 63.946 62.300 -0.182 0.000 1.154 517 V CB -0.026 31.466 31.823 -0.551 0.000 0.802 517 V HN 1.027 nan 8.190 nan 0.000 0.474 518 G N 0.222 108.984 108.800 -0.063 0.000 2.192 518 G HA2 -0.175 3.790 3.960 0.009 0.000 0.193 518 G HA3 -0.175 3.790 3.960 0.009 0.000 0.193 518 G C 0.117 175.015 174.900 -0.002 0.000 0.999 518 G CA 0.033 45.117 45.100 -0.026 0.000 0.659 518 G HN 0.610 nan 8.290 nan 0.000 0.503 519 K N 0.673 121.068 120.400 -0.008 0.000 2.107 519 K HA 0.691 5.016 4.320 0.009 0.000 0.251 519 K C 0.445 177.068 176.600 0.038 0.000 1.012 519 K CA -0.806 55.493 56.287 0.019 0.000 0.920 519 K CB 1.832 34.339 32.500 0.013 0.000 1.033 519 K HN 0.006 nan 8.250 nan 0.000 0.478 520 V N 1.410 121.355 119.914 0.052 0.000 2.655 520 V HA -0.045 4.081 4.120 0.009 0.000 0.300 520 V C 0.451 176.534 176.094 -0.018 0.000 1.044 520 V CA -0.025 62.295 62.300 0.034 0.000 1.095 520 V CB 1.219 33.039 31.823 -0.005 0.000 0.952 520 V HN 0.848 nan 8.190 nan 0.000 0.485 521 S N 4.341 120.018 115.700 -0.039 0.000 2.466 521 S HA 0.272 4.747 4.470 0.009 0.000 0.313 521 S C 1.012 175.548 174.600 -0.107 0.000 1.078 521 S CA -0.676 57.495 58.200 -0.049 0.000 1.115 521 S CB 0.136 63.316 63.200 -0.033 0.000 1.006 521 S HN 0.742 nan 8.310 nan 0.000 0.487 522 K N 3.241 123.580 120.400 -0.102 0.000 2.211 522 K HA -0.087 4.239 4.320 0.009 0.000 0.203 522 K C 2.034 178.570 176.600 -0.107 0.000 1.050 522 K CA 0.834 57.042 56.287 -0.132 0.000 0.945 522 K CB 0.004 32.448 32.500 -0.093 0.000 0.732 522 K HN 0.585 nan 8.250 nan 0.000 0.451 523 K N 1.102 121.460 120.400 -0.069 0.000 2.057 523 K HA -0.152 4.174 4.320 0.009 0.000 0.207 523 K C 2.075 178.633 176.600 -0.071 0.000 1.049 523 K CA 1.346 57.602 56.287 -0.052 0.000 0.931 523 K CB -0.096 32.386 32.500 -0.031 0.000 0.714 523 K HN 0.093 nan 8.250 nan 0.000 0.440 524 A N 1.385 124.153 122.820 -0.086 0.000 1.933 524 A HA -0.112 4.214 4.320 0.009 0.000 0.218 524 A C 2.132 179.621 177.584 -0.159 0.000 1.175 524 A CA 1.206 53.185 52.037 -0.097 0.000 0.628 524 A CB -0.540 18.408 19.000 -0.088 0.000 0.814 524 A HN 0.333 nan 8.150 nan 0.000 0.444 525 L N -1.215 119.853 121.223 -0.258 0.000 2.093 525 L HA -0.170 4.176 4.340 0.009 0.000 0.208 525 L C 2.881 179.631 176.870 -0.199 0.000 1.085 525 L CA 1.236 55.796 54.840 -0.466 0.000 0.755 525 L CB -0.440 41.217 42.059 -0.671 0.000 0.904 525 L HN 0.371 nan 8.230 nan 0.000 0.435 526 R N -0.005 120.438 120.500 -0.094 0.000 2.081 526 R HA -0.167 4.179 4.340 0.009 0.000 0.235 526 R C 2.162 178.467 176.300 0.008 0.000 1.131 526 R CA 1.412 57.508 56.100 -0.007 0.000 0.960 526 R CB -0.221 30.071 30.300 -0.013 0.000 0.856 526 R HN 0.455 nan 8.270 nan 0.000 0.436 527 E N 0.303 120.491 120.200 -0.020 0.000 2.077 527 E HA -0.178 4.177 4.350 0.009 0.000 0.193 527 E C 2.013 178.622 176.600 0.015 0.000 0.989 527 E CA 1.196 57.591 56.400 -0.007 0.000 0.800 527 E CB -0.089 29.597 29.700 -0.023 0.000 0.746 527 E HN 0.348 nan 8.360 nan 0.000 0.452 528 A N 1.042 123.868 122.820 0.011 0.000 1.898 528 A HA -0.164 4.161 4.320 0.009 0.000 0.216 528 A C 2.175 179.853 177.584 0.156 0.000 1.181 528 A CA 1.055 53.131 52.037 0.066 0.000 0.620 528 A CB -0.357 18.662 19.000 0.031 0.000 0.819 528 A HN 0.243 nan 8.150 nan 0.000 0.442 529 I N -0.920 119.785 120.570 0.225 0.000 2.353 529 I HA -0.083 4.093 4.170 0.009 0.000 0.248 529 I C 2.473 178.646 176.117 0.093 0.000 1.119 529 I CA 1.769 63.193 61.300 0.206 0.000 1.417 529 I CB -0.303 37.841 38.000 0.240 0.000 1.078 529 I HN 0.237 nan 8.210 nan 0.000 0.421 530 S N 0.074 115.815 115.700 0.069 0.000 2.382 530 S HA -0.208 4.268 4.470 0.009 0.000 0.228 530 S C 1.946 176.563 174.600 0.028 0.000 1.027 530 S CA 1.712 59.933 58.200 0.035 0.000 0.991 530 S CB -0.328 62.885 63.200 0.021 0.000 0.823 530 S HN 0.604 nan 8.310 nan 0.000 0.469 531 E N 0.500 120.721 120.200 0.035 0.000 2.072 531 E HA -0.085 4.270 4.350 0.009 0.000 0.191 531 E C 2.267 178.885 176.600 0.031 0.000 0.985 531 E CA 0.967 57.383 56.400 0.028 0.000 0.801 531 E CB -0.021 29.696 29.700 0.029 0.000 0.750 531 E HN 0.466 nan 8.360 nan 0.000 0.452 532 K N 0.618 121.044 120.400 0.044 0.000 2.026 532 K HA -0.120 4.205 4.320 0.009 0.000 0.208 532 K C 2.224 178.838 176.600 0.023 0.000 1.048 532 K CA 0.956 57.265 56.287 0.037 0.000 0.929 532 K CB -0.160 32.367 32.500 0.046 0.000 0.713 532 K HN 0.116 nan 8.250 nan 0.000 0.439 533 L N 0.978 122.213 121.223 0.020 0.000 2.042 533 L HA -0.215 4.130 4.340 0.009 0.000 0.210 533 L C 2.416 179.290 176.870 0.006 0.000 1.076 533 L CA 1.167 56.013 54.840 0.010 0.000 0.749 533 L CB -0.495 41.569 42.059 0.007 0.000 0.893 533 L HN 0.214 nan 8.230 nan 0.000 0.432 534 L N -0.291 120.936 121.223 0.007 0.000 2.083 534 L HA -0.192 4.154 4.340 0.009 0.000 0.209 534 L C 2.773 179.645 176.870 0.005 0.000 1.083 534 L CA 0.977 55.818 54.840 0.002 0.000 0.752 534 L CB -0.635 41.425 42.059 0.002 0.000 0.899 534 L HN 0.260 nan 8.230 nan 0.000 0.433 535 A N -0.165 122.660 122.820 0.010 0.000 2.131 535 A HA 0.010 4.336 4.320 0.009 0.000 0.220 535 A C 1.284 178.874 177.584 0.009 0.000 1.158 535 A CA 1.380 53.424 52.037 0.011 0.000 0.665 535 A CB -0.808 18.201 19.000 0.015 0.000 0.795 535 A HN 0.423 nan 8.150 nan 0.000 0.460 536 G N 0.000 108.805 108.800 0.008 0.000 5.446 536 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 536 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 536 G CA 0.000 45.105 45.100 0.008 0.000 0.502 536 G HN 0.000 nan 8.290 nan 0.000 0.925