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 1hmw_1_A DATA FIRST_RESID 26 DATA SEQUENCE GTAELIMKRV MLDLKKPLRN MDKVAEKNLN TLQPDGSWKD VPYKDDAMTN DATA SEQUENCE WLPNNHLLQL ETIIQAYIEK DSHYYGDDKV FDQISKAFKY WYDSDPKSRN DATA SEQUENCE WWHNEIATPQ ALGEMLILMR YGKKPLDEAL VHKLTERMKR GEPEKKTGAN DATA SEQUENCE KTDIALHYFY RALLTSDEAL LSFAVKELFY PVQFVHYEEG LQYDYSYLQH DATA SEQUENCE GPQLQISSYG AVFITGVLKL ANYVRDTPYA LSTEKLAIFS KYYRDSYLKA DATA SEQUENCE IRGSYMDFNV EGRGVSRPDI LNKKAEKKRL LVAKMIDLKH TEEWADAIAR DATA SEQUENCE TDSTVAAGYK IEPYHHQFWN GDYVQHLRPA YSFNVRMVSK RTRRSESGNK DATA SEQUENCE ENLLGRYLSD GATNIQLRGP EYYNIMPVWE WDKIPGITSR DYLTDRPLTK DATA SEQUENCE LWGEQGSNDF AGGVSDGVYG ASAYALDYDS LQAKKAWFFF DKEIVCLGAG DATA SEQUENCE INSNAPENIT TTLNQSWLNG PVISTAGKTG RGKITTFKAQ GQFWLLHDAI DATA SEQUENCE GYYFPEGANL SLSTQSQKGN WFHINNSHSK DEVSGDVFKL WINHGARPEN DATA SEQUENCE AQYAYIVLPG INKPEEIKKY NGTAPKVLAN TNQLQAVYHQ QLDMVQAIFY DATA SEQUENCE TAGKLSVAGI EIETDKPCAV LIKHINGKQV IWAADPLQKE KTAVLSIRDL DATA SEQUENCE KTGKTNRVKI DFPQQEFAGA TVEL 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 26 G C 0.000 174.939 174.900 0.064 0.000 0.946 26 G CA 0.000 45.129 45.100 0.048 0.000 0.502 27 T N 1.358 115.963 114.554 0.086 0.000 2.833 27 T HA -0.026 4.326 4.350 0.004 0.000 0.269 27 T C 2.720 177.485 174.700 0.109 0.000 1.054 27 T CA 2.472 64.641 62.100 0.115 0.000 1.135 27 T CB -0.150 68.816 68.868 0.163 0.000 0.869 27 T HN 0.912 nan 8.240 nan 0.000 0.466 28 A N 1.383 124.252 122.820 0.082 0.000 1.902 28 A HA -0.115 4.207 4.320 0.004 0.000 0.217 28 A C 2.197 179.793 177.584 0.021 0.000 1.181 28 A CA 1.887 53.945 52.037 0.034 0.000 0.623 28 A CB -0.530 18.477 19.000 0.011 0.000 0.818 28 A HN 0.431 nan 8.150 nan 0.000 0.443 29 E N -0.236 119.984 120.200 0.034 0.000 2.150 29 E HA -0.144 4.208 4.350 0.004 0.000 0.193 29 E C 1.763 178.405 176.600 0.070 0.000 0.985 29 E CA 1.121 57.547 56.400 0.043 0.000 0.814 29 E CB -0.410 29.314 29.700 0.041 0.000 0.752 29 E HN 0.449 nan 8.360 nan 0.000 0.466 30 L N 0.389 121.655 121.223 0.073 0.000 1.989 30 L HA -0.110 4.232 4.340 0.004 0.000 0.211 30 L C 2.145 179.067 176.870 0.087 0.000 1.071 30 L CA 1.818 56.708 54.840 0.083 0.000 0.749 30 L CB -0.558 41.555 42.059 0.091 0.000 0.890 30 L HN 0.246 nan 8.230 nan 0.000 0.431 31 I N -0.938 119.688 120.570 0.094 0.000 2.226 31 I HA -0.329 3.843 4.170 0.004 0.000 0.245 31 I C 2.602 178.738 176.117 0.031 0.000 1.100 31 I CA 1.980 63.348 61.300 0.113 0.000 1.374 31 I CB -0.343 37.741 38.000 0.140 0.000 1.057 31 I HN 0.427 nan 8.210 nan 0.000 0.413 32 M N 0.964 120.565 119.600 0.002 0.000 2.175 32 M HA -0.236 4.246 4.480 0.004 0.000 0.264 32 M C 2.241 178.558 176.300 0.027 0.000 1.063 32 M CA 1.777 57.066 55.300 -0.017 0.000 1.119 32 M CB -0.036 32.573 32.600 0.016 0.000 1.377 32 M HN -0.070 nan 8.290 nan 0.000 0.415 33 K N 0.360 120.805 120.400 0.075 0.000 2.097 33 K HA -0.126 4.196 4.320 0.004 0.000 0.206 33 K C 1.753 178.296 176.600 -0.096 0.000 1.049 33 K CA 1.706 57.992 56.287 -0.001 0.000 0.933 33 K CB -0.143 32.391 32.500 0.057 0.000 0.717 33 K HN 0.382 nan 8.250 nan 0.000 0.442 34 R N -0.477 120.005 120.500 -0.030 0.000 2.092 34 R HA -0.027 4.315 4.340 0.004 0.000 0.231 34 R C 2.180 178.437 176.300 -0.072 0.000 1.119 34 R CA 1.251 57.359 56.100 0.013 0.000 0.970 34 R CB -0.309 30.080 30.300 0.149 0.000 0.864 34 R HN 0.014 nan 8.270 nan 0.000 0.440 35 V N 1.496 121.225 119.914 -0.309 0.000 2.307 35 V HA -0.274 3.848 4.120 0.004 0.000 0.245 35 V C 2.464 178.440 176.094 -0.196 0.000 1.045 35 V CA 1.605 63.612 62.300 -0.488 0.000 1.024 35 V CB -0.466 31.064 31.823 -0.488 0.000 0.651 35 V HN 0.365 nan 8.190 nan 0.000 0.449 36 M N -0.183 119.296 119.600 -0.201 0.000 2.080 36 M HA -0.175 4.307 4.480 0.004 0.000 0.260 36 M C 2.144 178.330 176.300 -0.190 0.000 1.068 36 M CA 2.097 57.255 55.300 -0.236 0.000 1.109 36 M CB -0.733 31.526 32.600 -0.569 0.000 1.342 36 M HN 0.289 nan 8.290 nan 0.000 0.405 37 L N 0.039 121.158 121.223 -0.174 0.000 2.083 37 L HA -0.217 4.125 4.340 0.004 0.000 0.209 37 L C 2.099 178.953 176.870 -0.027 0.000 1.083 37 L CA 1.713 56.493 54.840 -0.100 0.000 0.752 37 L CB -0.886 41.131 42.059 -0.070 0.000 0.899 37 L HN 0.328 nan 8.230 nan 0.000 0.433 38 D N 0.081 120.497 120.400 0.028 0.000 2.224 38 D HA -0.123 4.519 4.640 0.004 0.000 0.205 38 D C 2.129 178.465 176.300 0.059 0.000 0.965 38 D CA 0.841 54.897 54.000 0.092 0.000 0.852 38 D CB 0.130 41.091 40.800 0.269 0.000 0.947 38 D HN 0.221 nan 8.370 nan 0.000 0.494 39 L N -0.207 121.027 121.223 0.018 0.000 2.509 39 L HA 0.082 4.424 4.340 0.004 0.000 0.222 39 L C 0.875 177.738 176.870 -0.011 0.000 1.123 39 L CA 0.112 54.954 54.840 0.003 0.000 0.856 39 L CB -0.106 41.936 42.059 -0.029 0.000 0.985 39 L HN -0.143 nan 8.230 nan 0.000 0.456 40 K N 1.895 122.281 120.400 -0.023 0.000 2.451 40 K HA 0.100 4.422 4.320 0.004 0.000 0.280 40 K C 0.082 176.673 176.600 -0.015 0.000 1.020 40 K CA 0.211 56.484 56.287 -0.025 0.000 1.008 40 K CB 0.770 33.246 32.500 -0.041 0.000 0.917 40 K HN -0.062 nan 8.250 nan 0.000 0.478 41 K N 2.496 122.888 120.400 -0.013 0.000 2.148 41 K HA 0.408 4.730 4.320 0.004 0.000 0.239 41 K C -1.941 174.650 176.600 -0.015 0.000 1.018 41 K CA -1.793 54.487 56.287 -0.013 0.000 0.923 41 K CB -0.002 32.490 32.500 -0.014 0.000 1.117 41 K HN 0.350 nan 8.250 nan 0.000 0.477 42 P HA 0.039 nan 4.420 nan 0.000 0.272 42 P C 0.566 177.856 177.300 -0.015 0.000 1.254 42 P CA -0.363 62.728 63.100 -0.014 0.000 0.795 42 P CB 0.441 32.134 31.700 -0.011 0.000 1.022 43 L N -0.345 120.869 121.223 -0.016 0.000 2.463 43 L HA 0.245 4.587 4.340 0.004 0.000 0.219 43 L C 0.948 177.813 176.870 -0.008 0.000 1.088 43 L CA 0.775 55.605 54.840 -0.017 0.000 0.849 43 L CB -0.437 41.608 42.059 -0.023 0.000 1.012 43 L HN 0.137 nan 8.230 nan 0.000 0.468 44 R N 0.730 121.227 120.500 -0.005 0.000 2.401 44 R HA 0.065 4.407 4.340 0.004 0.000 0.299 44 R C 0.442 176.744 176.300 0.003 0.000 1.064 44 R CA 0.659 56.760 56.100 0.001 0.000 1.000 44 R CB -0.018 30.282 30.300 0.001 0.000 0.973 44 R HN 0.392 nan 8.270 nan 0.000 0.438 45 N N 2.410 121.117 118.700 0.012 0.000 2.955 45 N HA -0.324 4.418 4.740 0.004 0.000 0.230 45 N C 0.961 176.478 175.510 0.013 0.000 0.891 45 N CA 1.698 54.758 53.050 0.016 0.000 1.002 45 N CB -1.027 37.465 38.487 0.008 0.000 1.063 45 N HN 0.699 nan 8.380 nan 0.000 0.601 46 M N 1.088 120.691 119.600 0.005 0.000 2.106 46 M HA -0.203 4.279 4.480 0.004 0.000 0.259 46 M C 1.101 177.411 176.300 0.016 0.000 1.068 46 M CA 2.109 57.410 55.300 0.002 0.000 1.100 46 M CB -0.021 32.578 32.600 -0.002 0.000 1.351 46 M HN 0.053 nan 8.290 nan 0.000 0.404 47 D N -0.073 120.339 120.400 0.019 0.000 2.137 47 D HA -0.150 4.492 4.640 0.004 0.000 0.202 47 D C 1.836 178.214 176.300 0.130 0.000 0.970 47 D CA 1.219 55.256 54.000 0.061 0.000 0.837 47 D CB -0.403 40.303 40.800 -0.156 0.000 0.981 47 D HN 0.482 nan 8.370 nan 0.000 0.475 48 K N 1.201 121.658 120.400 0.095 0.000 2.044 48 K HA -0.151 4.171 4.320 0.004 0.000 0.210 48 K C 2.000 178.638 176.600 0.063 0.000 1.049 48 K CA 1.249 57.591 56.287 0.091 0.000 0.927 48 K CB -0.020 32.517 32.500 0.061 0.000 0.713 48 K HN -0.078 nan 8.250 nan 0.000 0.443 49 V N 1.053 120.984 119.914 0.029 0.000 2.379 49 V HA -0.166 3.956 4.120 0.004 0.000 0.245 49 V C 2.461 178.545 176.094 -0.016 0.000 1.044 49 V CA 1.795 64.094 62.300 -0.003 0.000 1.036 49 V CB -0.638 31.170 31.823 -0.026 0.000 0.664 49 V HN 0.524 nan 8.190 nan 0.000 0.453 50 A N -0.317 122.488 122.820 -0.024 0.000 1.978 50 A HA -0.286 4.036 4.320 0.004 0.000 0.220 50 A C 2.293 179.813 177.584 -0.106 0.000 1.170 50 A CA 2.104 54.084 52.037 -0.094 0.000 0.636 50 A CB -0.457 18.447 19.000 -0.161 0.000 0.810 50 A HN 0.645 nan 8.150 nan 0.000 0.448 51 E N -0.211 119.992 120.200 0.005 0.000 2.107 51 E HA -0.184 4.168 4.350 0.004 0.000 0.191 51 E C 2.050 178.691 176.600 0.069 0.000 0.982 51 E CA 1.119 57.563 56.400 0.073 0.000 0.809 51 E CB -0.152 29.690 29.700 0.237 0.000 0.756 51 E HN 0.618 nan 8.360 nan 0.000 0.459 52 K N 0.304 120.739 120.400 0.059 0.000 2.074 52 K HA -0.179 4.143 4.320 0.004 0.000 0.209 52 K C 1.606 178.258 176.600 0.086 0.000 1.048 52 K CA 1.752 58.073 56.287 0.055 0.000 0.926 52 K CB 0.010 32.524 32.500 0.023 0.000 0.713 52 K HN 0.132 nan 8.250 nan 0.000 0.444 53 N N 0.392 119.144 118.700 0.087 0.000 2.395 53 N HA -0.085 4.657 4.740 0.004 0.000 0.175 53 N C 1.549 177.270 175.510 0.351 0.000 1.029 53 N CA 0.457 53.656 53.050 0.248 0.000 0.897 53 N CB 0.015 38.547 38.487 0.076 0.000 0.991 53 N HN 0.118 nan 8.380 nan 0.000 0.441 54 L N 1.599 122.894 121.223 0.119 0.000 2.240 54 L HA 0.050 4.392 4.340 0.004 0.000 0.211 54 L C 1.768 178.646 176.870 0.012 0.000 1.106 54 L CA 1.165 56.014 54.840 0.015 0.000 0.793 54 L CB -0.698 41.289 42.059 -0.120 0.000 0.927 54 L HN 0.091 nan 8.230 nan 0.000 0.446 55 N N -1.941 116.793 118.700 0.058 0.000 2.250 55 N HA -0.165 4.577 4.740 0.004 0.000 0.181 55 N C 1.642 177.172 175.510 0.033 0.000 1.017 55 N CA 1.548 54.627 53.050 0.048 0.000 0.866 55 N CB -0.046 38.481 38.487 0.068 0.000 0.985 55 N HN 0.181 nan 8.380 nan 0.000 0.429 56 T N -0.490 114.118 114.554 0.091 0.000 3.129 56 T HA 0.162 4.515 4.350 0.004 0.000 0.251 56 T C -0.021 174.631 174.700 -0.080 0.000 1.117 56 T CA -0.409 61.750 62.100 0.099 0.000 1.034 56 T CB -0.492 68.521 68.868 0.242 0.000 0.968 56 T HN 0.132 nan 8.240 nan 0.000 0.526 57 L N 3.094 124.166 121.223 -0.253 0.000 2.319 57 L HA 0.416 4.758 4.340 0.004 0.000 0.280 57 L C 0.035 176.643 176.870 -0.436 0.000 1.099 57 L CA -0.048 54.365 54.840 -0.713 0.000 0.828 57 L CB 0.922 42.555 42.059 -0.710 0.000 1.150 57 L HN 0.230 nan 8.230 nan 0.000 0.442 58 Q N 5.922 125.448 119.800 -0.457 0.000 2.256 58 Q HA 0.276 4.618 4.340 0.004 0.000 0.232 58 Q C -1.605 174.237 176.000 -0.265 0.000 0.965 58 Q CA -1.554 54.076 55.803 -0.288 0.000 0.908 58 Q CB 0.336 28.924 28.738 -0.250 0.000 1.209 58 Q HN 0.498 nan 8.270 nan 0.000 0.489 59 P HA -0.231 nan 4.420 nan 0.000 0.217 59 P C 0.401 177.611 177.300 -0.151 0.000 1.148 59 P CA 1.332 64.350 63.100 -0.137 0.000 0.834 59 P CB 0.243 31.887 31.700 -0.094 0.000 0.783 60 D N -1.445 118.835 120.400 -0.200 0.000 2.116 60 D HA -0.117 4.525 4.640 0.004 0.000 0.193 60 D C 1.718 177.877 176.300 -0.236 0.000 0.998 60 D CA 2.190 56.051 54.000 -0.231 0.000 0.836 60 D CB -0.686 39.876 40.800 -0.397 0.000 0.951 60 D HN 0.231 nan 8.370 nan 0.000 0.449 61 G N -1.105 107.494 108.800 -0.335 0.000 2.192 61 G HA2 -0.175 3.787 3.960 0.004 0.000 0.193 61 G HA3 -0.175 3.787 3.960 0.004 0.000 0.193 61 G C 0.248 174.934 174.900 -0.357 0.000 0.999 61 G CA 0.585 45.521 45.100 -0.273 0.000 0.659 61 G HN 0.643 nan 8.290 nan 0.000 0.503 62 S N -0.605 114.710 115.700 -0.641 0.000 2.681 62 S HA 0.801 5.273 4.470 0.004 0.000 0.299 62 S C -0.378 174.028 174.600 -0.323 0.000 1.113 62 S CA -0.875 56.971 58.200 -0.589 0.000 1.013 62 S CB 1.924 64.205 63.200 -1.531 0.000 1.076 62 S HN 0.412 nan 8.310 nan 0.000 0.534 63 W N 0.790 122.210 121.300 0.199 0.000 2.475 63 W HA 0.444 5.106 4.660 0.004 0.000 0.317 63 W C 1.242 177.844 176.519 0.140 0.000 1.046 63 W CA -0.686 56.734 57.345 0.126 0.000 1.215 63 W CB 1.688 31.215 29.460 0.111 0.000 1.335 63 W HN 1.093 nan 8.180 nan 0.000 0.471 64 K N 1.531 122.066 120.400 0.224 0.000 2.103 64 K HA -0.172 4.151 4.320 0.004 0.000 0.207 64 K C 0.678 177.367 176.600 0.149 0.000 1.048 64 K CA 1.640 58.018 56.287 0.151 0.000 0.930 64 K CB -0.282 32.265 32.500 0.078 0.000 0.716 64 K HN 0.382 nan 8.250 nan 0.000 0.444 65 D N 0.511 120.998 120.400 0.146 0.000 2.676 65 D HA 0.180 4.822 4.640 0.004 0.000 0.239 65 D C -1.071 175.232 176.300 0.005 0.000 1.213 65 D CA 0.173 54.211 54.000 0.064 0.000 0.835 65 D CB 0.199 41.022 40.800 0.039 0.000 1.009 65 D HN 0.129 nan 8.370 nan 0.000 0.479 66 V N 1.951 121.870 119.914 0.009 0.000 2.462 66 V HA 0.189 4.311 4.120 0.004 0.000 0.288 66 V C -2.319 173.626 176.094 -0.248 0.000 1.020 66 V CA -1.589 60.591 62.300 -0.200 0.000 0.857 66 V CB 2.512 34.135 31.823 -0.332 0.000 1.013 66 V HN -0.115 nan 8.190 nan 0.000 0.431 67 P HA 0.140 nan 4.420 nan 0.000 0.244 67 P C 0.326 177.547 177.300 -0.132 0.000 1.723 67 P CA -0.053 62.989 63.100 -0.097 0.000 1.110 67 P CB -0.317 31.330 31.700 -0.087 0.000 1.972 68 Y N 0.430 120.725 120.300 -0.008 0.000 2.516 68 Y HA -0.232 4.320 4.550 0.004 0.000 0.284 68 Y C 1.981 177.838 175.900 -0.071 0.000 1.166 68 Y CA 1.132 59.202 58.100 -0.050 0.000 1.350 68 Y CB -0.463 38.002 38.460 0.008 0.000 0.967 68 Y HN 0.132 nan 8.280 nan 0.000 0.568 69 K N -0.115 120.337 120.400 0.087 0.000 2.284 69 K HA -0.032 4.290 4.320 0.004 0.000 0.198 69 K C 0.306 176.944 176.600 0.062 0.000 1.048 69 K CA 0.214 56.539 56.287 0.063 0.000 0.987 69 K CB -0.407 32.127 32.500 0.058 0.000 0.800 69 K HN 0.305 nan 8.250 nan 0.000 0.486 70 D N 2.931 123.343 120.400 0.021 0.000 2.571 70 D HA -0.123 4.519 4.640 0.004 0.000 0.231 70 D C -0.218 176.188 176.300 0.175 0.000 1.133 70 D CA 0.755 54.777 54.000 0.037 0.000 0.862 70 D CB 0.721 41.485 40.800 -0.060 0.000 1.179 70 D HN 0.167 nan 8.370 nan 0.000 0.474 71 D N 1.656 122.184 120.400 0.214 0.000 2.673 71 D HA 0.187 4.829 4.640 0.004 0.000 0.278 71 D C 0.173 176.623 176.300 0.250 0.000 1.393 71 D CA -0.521 53.663 54.000 0.306 0.000 0.805 71 D CB -0.244 40.664 40.800 0.181 0.000 1.110 71 D HN 0.375 nan 8.370 nan 0.000 0.476 72 A N 0.831 123.800 122.820 0.248 0.000 2.587 72 A HA 0.070 4.392 4.320 0.004 0.000 0.233 72 A C 1.591 179.275 177.584 0.166 0.000 1.049 72 A CA 0.119 52.260 52.037 0.173 0.000 0.754 72 A CB 0.097 19.174 19.000 0.129 0.000 0.977 72 A HN 0.410 nan 8.150 nan 0.000 0.509 73 M N 1.945 121.626 119.600 0.135 0.000 2.082 73 M HA -0.212 4.270 4.480 0.004 0.000 0.258 73 M C 1.934 178.369 176.300 0.225 0.000 1.071 73 M CA 2.895 58.286 55.300 0.151 0.000 1.103 73 M CB -0.285 32.389 32.600 0.123 0.000 1.307 73 M HN 0.985 nan 8.290 nan 0.000 0.409 74 T N -2.891 111.772 114.554 0.181 0.000 3.111 74 T HA 0.137 4.489 4.350 0.004 0.000 0.236 74 T C 0.871 175.686 174.700 0.191 0.000 0.984 74 T CA -0.135 62.099 62.100 0.223 0.000 1.195 74 T CB -0.546 68.366 68.868 0.074 0.000 0.929 74 T HN 0.248 nan 8.240 nan 0.000 0.431 75 N N 1.785 120.537 118.700 0.086 0.000 2.892 75 N HA 0.079 4.821 4.740 0.004 0.000 0.300 75 N C -1.328 174.221 175.510 0.064 0.000 1.211 75 N CA -0.123 52.956 53.050 0.049 0.000 1.158 75 N CB -0.383 38.099 38.487 -0.009 0.000 1.455 75 N HN 0.495 nan 8.380 nan 0.000 0.524 76 W N 3.121 124.295 121.300 -0.210 0.000 2.666 76 W HA 0.124 4.786 4.660 0.003 0.000 0.365 76 W C 0.925 177.359 176.519 -0.143 0.000 1.224 76 W CA -0.643 56.526 57.345 -0.293 0.000 1.515 76 W CB -0.176 28.845 29.460 -0.731 0.000 1.562 76 W HN 0.394 nan 8.180 nan 0.000 0.455 77 L N 7.374 128.391 121.223 -0.344 0.000 2.042 77 L HA -0.182 4.160 4.340 0.004 0.000 0.210 77 L C -0.188 176.341 176.870 -0.568 0.000 1.076 77 L CA 1.127 55.742 54.840 -0.374 0.000 0.749 77 L CB -1.913 39.991 42.059 -0.258 0.000 0.893 77 L HN 0.228 nan 8.230 nan 0.000 0.432 78 P HA -0.194 nan 4.420 nan 0.000 0.220 78 P C 1.126 178.096 177.300 -0.549 0.000 1.144 78 P CA 1.376 63.983 63.100 -0.823 0.000 0.800 78 P CB -0.247 30.803 31.700 -1.083 0.000 0.772 79 N N -0.440 117.863 118.700 -0.661 0.000 2.272 79 N HA -0.174 4.568 4.740 0.004 0.000 0.185 79 N C 1.418 176.775 175.510 -0.254 0.000 1.014 79 N CA 0.675 53.568 53.050 -0.261 0.000 0.870 79 N CB -0.279 38.222 38.487 0.023 0.000 0.975 79 N HN 0.049 nan 8.380 nan 0.000 0.433 80 N N 0.318 118.850 118.700 -0.280 0.000 2.348 80 N HA -0.199 4.544 4.740 0.004 0.000 0.185 80 N C 1.408 176.684 175.510 -0.391 0.000 1.019 80 N CA 0.822 53.687 53.050 -0.309 0.000 0.880 80 N CB -0.487 37.815 38.487 -0.309 0.000 0.965 80 N HN 0.557 nan 8.380 nan 0.000 0.437 81 H N 0.818 119.659 119.070 -0.381 0.000 2.357 81 H HA 0.091 4.649 4.556 0.003 0.000 0.301 81 H C 2.140 177.236 175.328 -0.388 0.000 1.082 81 H CA 1.219 57.105 56.048 -0.269 0.000 1.342 81 H CB -0.097 29.794 29.762 0.215 0.000 1.389 81 H HN 0.069 nan 8.280 nan 0.000 0.511 82 L N -0.191 120.781 121.223 -0.419 0.000 2.056 82 L HA -0.151 4.191 4.340 0.004 0.000 0.207 82 L C 2.465 179.104 176.870 -0.384 0.000 1.078 82 L CA 0.876 55.422 54.840 -0.491 0.000 0.749 82 L CB -0.441 41.297 42.059 -0.534 0.000 0.901 82 L HN 0.327 nan 8.230 nan 0.000 0.433 83 L N -0.618 120.404 121.223 -0.334 0.000 1.989 83 L HA -0.265 4.077 4.340 0.004 0.000 0.211 83 L C 2.722 179.385 176.870 -0.345 0.000 1.071 83 L CA 1.536 56.209 54.840 -0.278 0.000 0.749 83 L CB -0.605 41.314 42.059 -0.234 0.000 0.890 83 L HN 0.318 nan 8.230 nan 0.000 0.431 84 Q N -0.411 119.080 119.800 -0.515 0.000 2.096 84 Q HA -0.253 4.089 4.340 0.004 0.000 0.204 84 Q C 2.181 177.907 176.000 -0.457 0.000 0.982 84 Q CA 1.515 56.938 55.803 -0.632 0.000 0.850 84 Q CB -0.255 27.727 28.738 -1.261 0.000 0.901 84 Q HN 0.310 nan 8.270 nan 0.000 0.422 85 L N 0.833 121.780 121.223 -0.460 0.000 2.275 85 L HA -0.131 4.211 4.340 0.004 0.000 0.215 85 L C 2.012 178.730 176.870 -0.253 0.000 1.119 85 L CA 1.613 56.293 54.840 -0.267 0.000 0.790 85 L CB -0.255 41.554 42.059 -0.416 0.000 0.919 85 L HN 0.158 nan 8.230 nan 0.000 0.443 86 E N -0.609 119.441 120.200 -0.251 0.000 2.158 86 E HA -0.161 4.191 4.350 0.004 0.000 0.191 86 E C 1.956 178.488 176.600 -0.114 0.000 0.982 86 E CA 1.425 57.725 56.400 -0.167 0.000 0.823 86 E CB 0.003 29.610 29.700 -0.155 0.000 0.766 86 E HN 0.696 nan 8.360 nan 0.000 0.468 87 T N -1.392 113.083 114.554 -0.132 0.000 2.995 87 T HA 0.010 4.362 4.350 0.004 0.000 0.269 87 T C 2.060 176.713 174.700 -0.078 0.000 1.091 87 T CA 0.643 62.686 62.100 -0.095 0.000 1.128 87 T CB -0.227 68.575 68.868 -0.110 0.000 0.891 87 T HN 0.097 nan 8.240 nan 0.000 0.492 88 I N 0.122 120.638 120.570 -0.090 0.000 2.480 88 I HA 0.131 4.303 4.170 0.004 0.000 0.251 88 I C 2.376 178.479 176.117 -0.023 0.000 1.124 88 I CA 0.673 61.920 61.300 -0.088 0.000 1.444 88 I CB -0.180 37.769 38.000 -0.086 0.000 1.098 88 I HN 0.179 nan 8.210 nan 0.000 0.428 89 I N 0.451 121.013 120.570 -0.014 0.000 2.315 89 I HA -0.264 3.908 4.170 0.004 0.000 0.248 89 I C 2.611 178.807 176.117 0.132 0.000 1.117 89 I CA 1.019 62.364 61.300 0.074 0.000 1.404 89 I CB -0.306 37.724 38.000 0.050 0.000 1.071 89 I HN 0.306 nan 8.210 nan 0.000 0.419 90 Q N 0.594 120.432 119.800 0.063 0.000 2.061 90 Q HA -0.210 4.132 4.340 0.004 0.000 0.204 90 Q C 2.466 178.525 176.000 0.098 0.000 0.984 90 Q CA 2.014 57.855 55.803 0.063 0.000 0.846 90 Q CB -0.476 28.271 28.738 0.016 0.000 0.902 90 Q HN 0.579 nan 8.270 nan 0.000 0.421 91 A N 0.154 123.035 122.820 0.100 0.000 1.877 91 A HA -0.224 4.099 4.320 0.004 0.000 0.216 91 A C 2.009 179.746 177.584 0.255 0.000 1.186 91 A CA 1.483 53.610 52.037 0.149 0.000 0.620 91 A CB -1.116 17.965 19.000 0.135 0.000 0.822 91 A HN 0.426 nan 8.150 nan 0.000 0.443 92 Y N 1.396 121.788 120.300 0.153 0.000 2.181 92 Y HA -0.256 4.296 4.550 0.003 0.000 0.284 92 Y C 1.876 177.952 175.900 0.293 0.000 1.179 92 Y CA 2.089 60.312 58.100 0.206 0.000 1.179 92 Y CB -0.200 38.357 38.460 0.162 0.000 0.973 92 Y HN 0.476 nan 8.280 nan 0.000 0.519 93 I N -2.046 118.659 120.570 0.225 0.000 3.860 93 I HA 0.203 4.375 4.170 0.004 0.000 0.319 93 I C 0.201 176.421 176.117 0.172 0.000 1.279 93 I CA 0.088 61.507 61.300 0.199 0.000 1.220 93 I CB -0.108 38.019 38.000 0.212 0.000 1.027 93 I HN -0.023 nan 8.210 nan 0.000 0.428 94 E N 2.514 122.772 120.200 0.096 0.000 2.194 94 E HA 0.171 4.523 4.350 0.004 0.000 0.284 94 E C 0.599 176.947 176.600 -0.420 0.000 1.035 94 E CA -0.140 56.195 56.400 -0.109 0.000 0.836 94 E CB 1.318 30.992 29.700 -0.044 0.000 1.070 94 E HN 0.221 nan 8.360 nan 0.000 0.401 95 K N 2.951 122.875 120.400 -0.794 0.000 2.002 95 K HA -0.099 4.223 4.320 0.004 0.000 0.209 95 K C 0.566 176.898 176.600 -0.446 0.000 1.048 95 K CA 1.537 57.141 56.287 -1.138 0.000 0.930 95 K CB 0.100 32.155 32.500 -0.742 0.000 0.714 95 K HN 0.528 nan 8.250 nan 0.000 0.438 96 D N 1.013 121.264 120.400 -0.248 0.000 2.358 96 D HA -0.045 4.597 4.640 0.004 0.000 0.241 96 D C 0.205 176.469 176.300 -0.059 0.000 1.094 96 D CA 0.487 54.419 54.000 -0.112 0.000 0.907 96 D CB 0.127 40.877 40.800 -0.082 0.000 0.893 96 D HN 0.025 nan 8.370 nan 0.000 0.528 97 S N 0.578 116.240 115.700 -0.063 0.000 2.489 97 S HA 0.072 4.544 4.470 0.004 0.000 0.291 97 S C 0.985 175.587 174.600 0.003 0.000 1.151 97 S CA -0.799 57.375 58.200 -0.044 0.000 1.082 97 S CB 0.757 63.967 63.200 0.016 0.000 1.019 97 S HN 0.288 nan 8.310 nan 0.000 0.492 98 H N 3.700 122.751 119.070 -0.032 0.000 2.612 98 H HA 0.136 4.694 4.556 0.004 0.000 0.285 98 H C -0.260 174.918 175.328 -0.250 0.000 1.066 98 H CA 0.155 56.117 56.048 -0.144 0.000 1.180 98 H CB -0.461 29.164 29.762 -0.228 0.000 1.312 98 H HN 0.782 nan 8.280 nan 0.000 0.606 99 Y N -0.704 119.662 120.300 0.110 0.000 2.426 99 Y HA 0.043 4.595 4.550 0.003 0.000 0.249 99 Y C 0.404 176.414 175.900 0.183 0.000 1.103 99 Y CA -1.002 57.187 58.100 0.148 0.000 1.256 99 Y CB 0.360 38.888 38.460 0.112 0.000 1.208 99 Y HN 0.083 nan 8.280 nan 0.000 0.519 100 Y N 2.392 122.770 120.300 0.129 0.000 2.954 100 Y HA 0.101 4.653 4.550 0.004 0.000 0.351 100 Y C 1.333 177.200 175.900 -0.055 0.000 1.282 100 Y CA 0.912 59.009 58.100 -0.005 0.000 1.614 100 Y CB -0.077 38.366 38.460 -0.028 0.000 1.183 100 Y HN 0.436 nan 8.280 nan 0.000 0.566 101 G N 4.402 112.815 108.800 -0.645 0.000 2.187 101 G HA2 -0.375 3.587 3.960 0.004 0.000 0.261 101 G HA3 -0.375 3.587 3.960 0.004 0.000 0.261 101 G C -0.043 174.831 174.900 -0.043 0.000 1.000 101 G CA 0.350 45.089 45.100 -0.602 0.000 0.718 101 G HN 0.902 nan 8.290 nan 0.000 0.519 102 D N -0.142 120.377 120.400 0.198 0.000 2.346 102 D HA 0.378 5.021 4.640 0.004 0.000 0.260 102 D C 1.411 177.885 176.300 0.290 0.000 1.252 102 D CA -0.125 54.018 54.000 0.239 0.000 0.895 102 D CB 0.359 41.340 40.800 0.302 0.000 1.097 102 D HN 0.066 nan 8.370 nan 0.000 0.489 103 D N 2.830 123.333 120.400 0.172 0.000 2.133 103 D HA -0.212 4.430 4.640 0.004 0.000 0.195 103 D C 1.631 178.043 176.300 0.187 0.000 0.997 103 D CA 1.054 55.145 54.000 0.151 0.000 0.840 103 D CB 0.149 40.986 40.800 0.061 0.000 0.947 103 D HN 0.385 nan 8.370 nan 0.000 0.452 104 K N 0.532 121.021 120.400 0.150 0.000 2.009 104 K HA -0.106 4.216 4.320 0.004 0.000 0.210 104 K C 1.936 178.603 176.600 0.113 0.000 1.049 104 K CA 1.115 57.474 56.287 0.119 0.000 0.929 104 K CB -0.712 31.853 32.500 0.107 0.000 0.714 104 K HN -0.001 nan 8.250 nan 0.000 0.440 105 V N 0.911 120.913 119.914 0.147 0.000 2.287 105 V HA -0.224 3.898 4.120 0.004 0.000 0.248 105 V C 2.141 178.228 176.094 -0.012 0.000 1.053 105 V CA 2.108 64.455 62.300 0.079 0.000 1.027 105 V CB -0.691 31.230 31.823 0.162 0.000 0.646 105 V HN 0.388 nan 8.190 nan 0.000 0.447 106 F N 1.501 121.360 119.950 -0.150 0.000 2.087 106 F HA -0.278 4.251 4.527 0.004 0.000 0.299 106 F C 2.328 178.042 175.800 -0.143 0.000 1.100 106 F CA 2.304 60.123 58.000 -0.303 0.000 1.226 106 F CB -0.466 38.417 39.000 -0.194 0.000 0.983 106 F HN 0.261 nan 8.300 nan 0.000 0.479 107 D N -0.143 120.299 120.400 0.071 0.000 2.123 107 D HA -0.218 4.424 4.640 0.004 0.000 0.196 107 D C 2.185 178.425 176.300 -0.101 0.000 0.992 107 D CA 1.711 55.710 54.000 -0.001 0.000 0.833 107 D CB -0.454 40.385 40.800 0.065 0.000 0.954 107 D HN 0.549 nan 8.370 nan 0.000 0.455 108 Q N 0.160 119.900 119.800 -0.100 0.000 2.079 108 Q HA -0.037 4.305 4.340 0.004 0.000 0.200 108 Q C 2.583 178.489 176.000 -0.156 0.000 0.974 108 Q CA 0.608 56.334 55.803 -0.127 0.000 0.840 108 Q CB 0.055 28.718 28.738 -0.125 0.000 0.898 108 Q HN 0.336 nan 8.270 nan 0.000 0.430 109 I N 0.709 121.160 120.570 -0.199 0.000 2.264 109 I HA -0.277 3.895 4.170 0.004 0.000 0.248 109 I C 2.194 178.277 176.117 -0.056 0.000 1.111 109 I CA 0.934 62.124 61.300 -0.183 0.000 1.382 109 I CB -0.191 37.663 38.000 -0.244 0.000 1.060 109 I HN 0.113 nan 8.210 nan 0.000 0.418 110 S N 0.521 116.105 115.700 -0.193 0.000 2.368 110 S HA -0.186 4.286 4.470 0.004 0.000 0.224 110 S C 2.438 177.055 174.600 0.030 0.000 1.029 110 S CA 1.764 59.895 58.200 -0.113 0.000 0.988 110 S CB -0.373 62.639 63.200 -0.314 0.000 0.838 110 S HN 0.560 nan 8.310 nan 0.000 0.462 111 K N 1.229 121.621 120.400 -0.014 0.000 2.217 111 K HA 0.344 4.666 4.320 0.004 0.000 0.202 111 K C 2.176 178.839 176.600 0.106 0.000 1.051 111 K CA 1.232 57.538 56.287 0.031 0.000 0.952 111 K CB -1.103 31.379 32.500 -0.029 0.000 0.736 111 K HN 0.422 nan 8.250 nan 0.000 0.453 112 A N -0.179 122.683 122.820 0.071 0.000 1.897 112 A HA 0.158 4.480 4.320 0.004 0.000 0.215 112 A C 2.237 180.047 177.584 0.377 0.000 1.181 112 A CA 1.288 53.426 52.037 0.169 0.000 0.620 112 A CB -0.456 18.512 19.000 -0.054 0.000 0.821 112 A HN 0.483 nan 8.150 nan 0.000 0.443 113 F N 0.034 120.107 119.950 0.205 0.000 2.134 113 F HA -0.162 4.367 4.527 0.003 0.000 0.299 113 F C 2.384 178.349 175.800 0.276 0.000 1.097 113 F CA 1.769 59.904 58.000 0.225 0.000 1.264 113 F CB 0.047 39.083 39.000 0.059 0.000 1.001 113 F HN 0.130 nan 8.300 nan 0.000 0.479 114 K N -0.095 120.534 120.400 0.382 0.000 2.057 114 K HA -0.246 4.076 4.320 0.004 0.000 0.207 114 K C 1.924 178.682 176.600 0.263 0.000 1.049 114 K CA 1.523 57.977 56.287 0.279 0.000 0.931 114 K CB -0.974 31.627 32.500 0.169 0.000 0.714 114 K HN 0.312 nan 8.250 nan 0.000 0.440 115 Y N -0.453 119.934 120.300 0.146 0.000 2.242 115 Y HA -0.183 4.369 4.550 0.003 0.000 0.291 115 Y C 2.065 177.950 175.900 -0.024 0.000 1.137 115 Y CA 1.862 59.965 58.100 0.005 0.000 1.181 115 Y CB -0.307 38.117 38.460 -0.060 0.000 0.989 115 Y HN 0.305 nan 8.280 nan 0.000 0.527 116 W N -0.305 120.971 121.300 -0.040 0.000 2.402 116 W HA -0.296 4.366 4.660 0.003 0.000 0.286 116 W C 1.648 178.149 176.519 -0.030 0.000 1.221 116 W CA 1.845 59.135 57.345 -0.091 0.000 1.257 116 W CB -0.738 28.800 29.460 0.129 0.000 1.120 116 W HN 0.301 nan 8.180 nan 0.000 0.551 117 Y N 1.970 122.289 120.300 0.031 0.000 2.263 117 Y HA -0.151 4.401 4.550 0.003 0.000 0.292 117 Y C 1.920 177.707 175.900 -0.188 0.000 1.130 117 Y CA 2.302 60.377 58.100 -0.042 0.000 1.179 117 Y CB -0.682 37.819 38.460 0.068 0.000 0.998 117 Y HN -0.213 nan 8.280 nan 0.000 0.532 118 D N -1.210 118.990 120.400 -0.334 0.000 2.194 118 D HA -0.109 4.533 4.640 0.004 0.000 0.204 118 D C 2.307 178.290 176.300 -0.530 0.000 0.964 118 D CA 1.325 55.070 54.000 -0.425 0.000 0.846 118 D CB -0.223 40.419 40.800 -0.263 0.000 0.962 118 D HN 0.308 nan 8.370 nan 0.000 0.490 119 S N 0.075 115.362 115.700 -0.689 0.000 2.395 119 S HA -0.157 4.316 4.470 0.004 0.000 0.225 119 S C 0.230 174.507 174.600 -0.539 0.000 1.027 119 S CA 0.913 58.712 58.200 -0.670 0.000 0.965 119 S CB -0.159 62.509 63.200 -0.887 0.000 0.812 119 S HN 0.129 nan 8.310 nan 0.000 0.482 120 D N 1.147 121.153 120.400 -0.657 0.000 2.697 120 D HA -0.089 4.553 4.640 0.004 0.000 0.235 120 D C -2.594 173.469 176.300 -0.396 0.000 1.167 120 D CA 0.234 53.907 54.000 -0.544 0.000 0.656 120 D CB -0.847 39.718 40.800 -0.391 0.000 1.025 120 D HN 0.305 nan 8.370 nan 0.000 0.419 121 P HA 0.212 nan 4.420 nan 0.000 0.269 121 P C -0.437 177.035 177.300 0.288 0.000 1.209 121 P CA 0.281 63.318 63.100 -0.106 0.000 0.776 121 P CB 0.661 32.206 31.700 -0.258 0.000 0.876 122 K N 0.609 121.253 120.400 0.406 0.000 2.527 122 K HA 0.530 4.852 4.320 0.004 0.000 0.260 122 K C -0.768 175.919 176.600 0.146 0.000 0.937 122 K CA -0.745 55.651 56.287 0.182 0.000 0.826 122 K CB 2.270 34.787 32.500 0.028 0.000 1.359 122 K HN 0.296 nan 8.250 nan 0.000 0.434 123 S N 0.342 115.778 115.700 -0.441 0.000 2.654 123 S HA 0.197 4.669 4.470 0.004 0.000 0.283 123 S C 0.948 175.488 174.600 -0.099 0.000 1.180 123 S CA -0.671 57.279 58.200 -0.417 0.000 1.021 123 S CB 0.876 63.511 63.200 -0.941 0.000 1.018 123 S HN 0.724 nan 8.310 nan 0.000 0.532 124 R N 1.857 122.367 120.500 0.017 0.000 2.316 124 R HA 0.064 4.406 4.340 0.004 0.000 0.202 124 R C 0.017 176.372 176.300 0.091 0.000 1.029 124 R CA 0.484 56.623 56.100 0.064 0.000 1.018 124 R CB -0.490 29.862 30.300 0.087 0.000 0.888 124 R HN 0.407 nan 8.270 nan 0.000 0.471 125 N N 1.803 120.544 118.700 0.068 0.000 2.457 125 N HA -0.018 4.724 4.740 0.004 0.000 0.250 125 N C 0.934 176.428 175.510 -0.026 0.000 0.982 125 N CA -1.101 52.000 53.050 0.085 0.000 0.941 125 N CB 0.503 39.062 38.487 0.121 0.000 1.120 125 N HN 0.361 nan 8.380 nan 0.000 0.505 126 W N 3.451 124.778 121.300 0.045 0.000 2.308 126 W HA -0.233 4.429 4.660 0.003 0.000 0.301 126 W C 1.179 177.714 176.519 0.028 0.000 1.220 126 W CA 0.368 57.724 57.345 0.018 0.000 1.240 126 W CB -1.341 28.131 29.460 0.020 0.000 1.142 126 W HN 0.653 nan 8.180 nan 0.000 0.521 127 W N 2.393 122.683 121.300 -1.684 0.000 2.290 127 W HA -0.300 4.363 4.660 0.004 0.000 0.323 127 W C 2.946 179.018 176.519 -0.745 0.000 1.260 127 W CA 3.470 59.897 57.345 -1.530 0.000 1.266 127 W CB -1.079 27.563 29.460 -1.364 0.000 1.149 127 W HN -0.033 nan 8.180 nan 0.000 0.482 128 H N -0.610 118.282 119.070 -0.298 0.000 2.387 128 H HA -0.120 4.438 4.556 0.004 0.000 0.299 128 H C 1.765 176.807 175.328 -0.475 0.000 1.090 128 H CA 1.764 57.566 56.048 -0.410 0.000 1.332 128 H CB -0.719 28.666 29.762 -0.628 0.000 1.386 128 H HN 0.280 nan 8.280 nan 0.000 0.516 129 N N 0.742 119.273 118.700 -0.281 0.000 2.416 129 N HA -0.063 4.679 4.740 0.004 0.000 0.177 129 N C 1.363 176.830 175.510 -0.071 0.000 1.036 129 N CA 0.524 53.478 53.050 -0.161 0.000 0.901 129 N CB 0.153 38.581 38.487 -0.099 0.000 0.976 129 N HN 0.584 nan 8.380 nan 0.000 0.444 130 E N -0.500 119.655 120.200 -0.075 0.000 2.413 130 E HA 0.261 4.613 4.350 0.004 0.000 0.203 130 E C 1.236 177.842 176.600 0.009 0.000 0.957 130 E CA 0.095 56.533 56.400 0.063 0.000 0.950 130 E CB 0.923 30.805 29.700 0.304 0.000 0.957 130 E HN 0.239 nan 8.360 nan 0.000 0.497 131 I N 0.137 120.517 120.570 -0.317 0.000 3.632 131 I HA 0.113 4.285 4.170 0.004 0.000 0.246 131 I C 2.319 178.186 176.117 -0.417 0.000 1.125 131 I CA 0.442 61.515 61.300 -0.378 0.000 1.519 131 I CB -0.306 37.205 38.000 -0.815 0.000 1.555 131 I HN -0.038 nan 8.210 nan 0.000 0.452 132 A N 1.150 123.510 122.820 -0.767 0.000 1.859 132 A HA -0.254 4.068 4.320 0.004 0.000 0.218 132 A C 2.335 179.855 177.584 -0.106 0.000 1.209 132 A CA 3.148 54.921 52.037 -0.439 0.000 0.639 132 A CB -1.397 17.376 19.000 -0.377 0.000 0.835 132 A HN 0.430 nan 8.150 nan 0.000 0.450 133 T N 0.232 114.774 114.554 -0.020 0.000 2.674 133 T HA -0.063 4.289 4.350 0.004 0.000 0.265 133 T C -0.117 174.610 174.700 0.045 0.000 1.039 133 T CA 1.896 64.072 62.100 0.126 0.000 1.150 133 T CB -1.204 67.853 68.868 0.314 0.000 0.864 133 T HN 0.407 nan 8.240 nan 0.000 0.427 134 P HA -0.055 nan 4.420 nan 0.000 0.216 134 P C 1.659 178.928 177.300 -0.051 0.000 1.150 134 P CA 1.084 64.043 63.100 -0.235 0.000 0.837 134 P CB -0.023 31.155 31.700 -0.870 0.000 0.786 135 Q N -0.848 118.979 119.800 0.045 0.000 2.050 135 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 135 Q C 2.168 178.274 176.000 0.176 0.000 0.980 135 Q CA 1.738 57.690 55.803 0.248 0.000 0.840 135 Q CB -0.619 28.225 28.738 0.177 0.000 0.898 135 Q HN 0.124 nan 8.270 nan 0.000 0.424 136 A N 0.256 123.116 122.820 0.067 0.000 1.902 136 A HA -0.179 4.143 4.320 0.004 0.000 0.217 136 A C 1.907 179.492 177.584 0.001 0.000 1.181 136 A CA 1.036 53.078 52.037 0.007 0.000 0.623 136 A CB -0.554 18.419 19.000 -0.044 0.000 0.818 136 A HN 0.302 nan 8.150 nan 0.000 0.443 137 L N -0.065 121.182 121.223 0.041 0.000 1.994 137 L HA -0.086 4.257 4.340 0.004 0.000 0.208 137 L C 2.750 179.655 176.870 0.059 0.000 1.071 137 L CA 2.062 56.960 54.840 0.097 0.000 0.745 137 L CB -1.578 40.563 42.059 0.135 0.000 0.892 137 L HN 0.398 nan 8.230 nan 0.000 0.431 138 G N -1.483 107.350 108.800 0.055 0.000 2.442 138 G HA2 -0.262 3.700 3.960 0.004 0.000 0.219 138 G HA3 -0.262 3.700 3.960 0.004 0.000 0.219 138 G C 1.564 176.258 174.900 -0.344 0.000 1.141 138 G CA 0.792 45.881 45.100 -0.018 0.000 0.763 138 G HN 0.449 nan 8.290 nan 0.000 0.554 139 E N -0.333 119.648 120.200 -0.365 0.000 2.046 139 E HA 0.001 4.353 4.350 0.004 0.000 0.190 139 E C 2.647 179.150 176.600 -0.162 0.000 0.982 139 E CA 0.780 56.940 56.400 -0.400 0.000 0.800 139 E CB -0.143 29.420 29.700 -0.228 0.000 0.756 139 E HN 0.410 nan 8.360 nan 0.000 0.449 140 M N 0.376 119.951 119.600 -0.042 0.000 2.159 140 M HA -0.151 4.332 4.480 0.004 0.000 0.263 140 M C 2.196 178.589 176.300 0.154 0.000 1.063 140 M CA 1.211 56.560 55.300 0.082 0.000 1.110 140 M CB -0.143 32.537 32.600 0.133 0.000 1.374 140 M HN 0.116 nan 8.290 nan 0.000 0.411 141 L N -0.158 121.105 121.223 0.067 0.000 2.056 141 L HA -0.180 4.162 4.340 0.004 0.000 0.207 141 L C 2.368 179.217 176.870 -0.035 0.000 1.078 141 L CA 1.105 55.918 54.840 -0.046 0.000 0.749 141 L CB -0.515 41.472 42.059 -0.120 0.000 0.901 141 L HN 0.291 nan 8.230 nan 0.000 0.433 142 I N -0.214 120.320 120.570 -0.059 0.000 2.179 142 I HA -0.334 3.838 4.170 0.004 0.000 0.242 142 I C 2.456 178.639 176.117 0.111 0.000 1.088 142 I CA 1.431 62.718 61.300 -0.021 0.000 1.357 142 I CB -0.257 37.672 38.000 -0.119 0.000 1.051 142 I HN 0.235 nan 8.210 nan 0.000 0.409 143 L N -0.259 121.013 121.223 0.081 0.000 2.129 143 L HA -0.241 4.101 4.340 0.004 0.000 0.212 143 L C 2.308 179.323 176.870 0.242 0.000 1.087 143 L CA 1.056 55.984 54.840 0.148 0.000 0.757 143 L CB -0.373 41.738 42.059 0.087 0.000 0.896 143 L HN 0.346 nan 8.230 nan 0.000 0.434 144 M N -0.992 118.721 119.600 0.189 0.000 2.682 144 M HA -0.043 4.439 4.480 0.004 0.000 0.235 144 M C 1.743 178.132 176.300 0.148 0.000 1.114 144 M CA 1.009 56.433 55.300 0.206 0.000 1.053 144 M CB -0.680 32.001 32.600 0.135 0.000 1.599 144 M HN 0.179 nan 8.290 nan 0.000 0.520 145 R N -1.160 119.391 120.500 0.085 0.000 2.297 145 R HA -0.023 4.319 4.340 0.004 0.000 0.197 145 R C 0.088 176.157 176.300 -0.384 0.000 0.943 145 R CA 0.617 56.607 56.100 -0.184 0.000 1.038 145 R CB 0.376 30.459 30.300 -0.362 0.000 0.957 145 R HN 0.317 nan 8.270 nan 0.000 0.484 146 Y N -0.890 119.456 120.300 0.077 0.000 2.734 146 Y HA 0.362 4.914 4.550 0.004 0.000 0.278 146 Y C 0.907 176.862 175.900 0.092 0.000 1.108 146 Y CA -0.661 57.481 58.100 0.069 0.000 1.211 146 Y CB 0.866 39.355 38.460 0.050 0.000 1.182 146 Y HN -0.063 nan 8.280 nan 0.000 0.547 147 G N -0.126 108.810 108.800 0.228 0.000 2.521 147 G HA2 0.435 4.397 3.960 0.004 0.000 0.323 147 G HA3 0.435 4.397 3.960 0.004 0.000 0.323 147 G C 1.038 175.943 174.900 0.007 0.000 1.211 147 G CA 0.014 45.206 45.100 0.155 0.000 0.979 147 G HN 0.189 nan 8.290 nan 0.000 0.490 148 K N -0.454 119.776 120.400 -0.283 0.000 2.034 148 K HA -0.116 4.206 4.320 0.004 0.000 0.214 148 K C 1.282 177.826 176.600 -0.093 0.000 1.051 148 K CA 2.188 58.335 56.287 -0.232 0.000 0.931 148 K CB -0.999 31.291 32.500 -0.350 0.000 0.715 148 K HN 0.847 nan 8.250 nan 0.000 0.446 149 K N -0.224 120.160 120.400 -0.025 0.000 2.340 149 K HA 0.596 4.918 4.320 0.004 0.000 0.244 149 K C -3.148 173.469 176.600 0.029 0.000 0.973 149 K CA -2.334 53.855 56.287 -0.163 0.000 0.828 149 K CB 2.166 34.355 32.500 -0.517 0.000 1.226 149 K HN -0.069 nan 8.250 nan 0.000 0.437 150 P HA 0.243 nan 4.420 nan 0.000 0.282 150 P C -0.652 176.830 177.300 0.304 0.000 1.249 150 P CA -0.624 62.555 63.100 0.131 0.000 0.806 150 P CB 0.623 32.337 31.700 0.024 0.000 0.984 151 L N 1.433 122.795 121.223 0.232 0.000 2.467 151 L HA 0.124 4.466 4.340 0.004 0.000 0.270 151 L C 0.910 177.818 176.870 0.064 0.000 1.205 151 L CA -0.296 54.618 54.840 0.123 0.000 0.828 151 L CB -0.040 41.927 42.059 -0.153 0.000 1.101 151 L HN 0.425 nan 8.230 nan 0.000 0.479 152 D N 1.535 121.960 120.400 0.041 0.000 2.502 152 D HA 0.036 4.678 4.640 0.004 0.000 0.249 152 D C 1.201 177.477 176.300 -0.040 0.000 1.188 152 D CA 0.970 54.975 54.000 0.008 0.000 0.890 152 D CB 1.157 41.953 40.800 -0.007 0.000 1.140 152 D HN 0.639 nan 8.370 nan 0.000 0.505 153 E N 3.551 123.732 120.200 -0.031 0.000 2.130 153 E HA -0.202 4.150 4.350 0.004 0.000 0.196 153 E C 2.069 178.646 176.600 -0.038 0.000 0.998 153 E CA 1.823 58.198 56.400 -0.043 0.000 0.806 153 E CB -0.872 28.802 29.700 -0.044 0.000 0.738 153 E HN 0.706 nan 8.360 nan 0.000 0.459 154 A N 0.023 122.818 122.820 -0.042 0.000 1.933 154 A HA 0.124 4.446 4.320 0.004 0.000 0.218 154 A C 2.456 180.004 177.584 -0.061 0.000 1.175 154 A CA 1.747 53.763 52.037 -0.036 0.000 0.628 154 A CB -0.399 nan 19.000 nan 0.000 0.814 154 A HN 0.633 nan 8.150 nan 0.000 0.444 155 L N -0.069 121.093 121.223 -0.100 0.000 2.005 155 L HA -0.085 4.257 4.340 0.004 0.000 0.207 155 L C 2.370 179.109 176.870 -0.219 0.000 1.072 155 L CA 1.999 56.734 54.840 -0.176 0.000 0.744 155 L CB -0.664 41.297 42.059 -0.163 0.000 0.895 155 L HN 0.140 nan 8.230 nan 0.000 0.433 156 V N -0.151 119.652 119.914 -0.184 0.000 2.252 156 V HA -0.392 3.730 4.120 0.004 0.000 0.249 156 V C 2.588 178.596 176.094 -0.143 0.000 1.056 156 V CA 2.272 64.455 62.300 -0.196 0.000 1.022 156 V CB -1.122 30.614 31.823 -0.144 0.000 0.641 156 V HN 0.716 nan 8.190 nan 0.000 0.445 157 H N 0.625 119.600 119.070 -0.158 0.000 2.319 157 H HA -0.190 4.368 4.556 0.004 0.000 0.297 157 H C 2.272 177.513 175.328 -0.146 0.000 1.097 157 H CA 2.260 58.230 56.048 -0.129 0.000 1.285 157 H CB -0.147 29.552 29.762 -0.105 0.000 1.368 157 H HN 0.367 nan 8.280 nan 0.000 0.495 158 K N -0.260 120.001 120.400 -0.232 0.000 2.103 158 K HA -0.139 4.183 4.320 0.004 0.000 0.207 158 K C 2.335 178.717 176.600 -0.365 0.000 1.048 158 K CA 1.592 57.658 56.287 -0.368 0.000 0.930 158 K CB -0.115 32.023 32.500 -0.604 0.000 0.716 158 K HN 0.300 nan 8.250 nan 0.000 0.444 159 L N 0.581 121.616 121.223 -0.314 0.000 2.056 159 L HA -0.170 4.173 4.340 0.004 0.000 0.207 159 L C 2.786 179.604 176.870 -0.087 0.000 1.078 159 L CA 1.594 56.355 54.840 -0.132 0.000 0.749 159 L CB -1.051 40.933 42.059 -0.125 0.000 0.901 159 L HN 0.408 nan 8.230 nan 0.000 0.433 160 T N -3.284 111.171 114.554 -0.165 0.000 2.746 160 T HA -0.182 4.170 4.350 0.004 0.000 0.267 160 T C 1.744 176.349 174.700 -0.158 0.000 1.039 160 T CA 1.011 63.023 62.100 -0.146 0.000 1.142 160 T CB -0.234 68.530 68.868 -0.173 0.000 0.866 160 T HN 0.200 nan 8.240 nan 0.000 0.444 161 E N 1.070 121.127 120.200 -0.240 0.000 2.110 161 E HA -0.078 4.274 4.350 0.004 0.000 0.193 161 E C 2.381 178.949 176.600 -0.053 0.000 0.988 161 E CA 0.978 57.273 56.400 -0.176 0.000 0.804 161 E CB -0.335 29.234 29.700 -0.217 0.000 0.745 161 E HN 0.417 nan 8.360 nan 0.000 0.458 162 R N 0.563 121.074 120.500 0.019 0.000 2.237 162 R HA 0.046 4.388 4.340 0.004 0.000 0.219 162 R C 1.946 178.276 176.300 0.051 0.000 1.080 162 R CA 0.724 56.882 56.100 0.096 0.000 0.995 162 R CB -0.364 30.087 30.300 0.252 0.000 0.875 162 R HN 0.128 nan 8.270 nan 0.000 0.462 163 M N -0.046 119.556 119.600 0.004 0.000 2.619 163 M HA 0.023 4.505 4.480 0.004 0.000 0.251 163 M C 0.237 176.508 176.300 -0.050 0.000 1.106 163 M CA 0.820 56.096 55.300 -0.041 0.000 1.086 163 M CB 0.282 32.859 32.600 -0.037 0.000 1.465 163 M HN -0.142 nan 8.290 nan 0.000 0.506 164 K N 1.909 122.287 120.400 -0.036 0.000 2.449 164 K HA 0.155 4.477 4.320 0.004 0.000 0.237 164 K C -0.653 175.984 176.600 0.061 0.000 1.265 164 K CA 0.305 56.578 56.287 -0.024 0.000 1.193 164 K CB -0.158 32.307 32.500 -0.058 0.000 1.515 164 K HN 0.243 nan 8.250 nan 0.000 0.259 165 R N 0.546 121.125 120.500 0.131 0.000 2.514 165 R HA 0.400 4.742 4.340 0.004 0.000 0.296 165 R C -0.738 175.738 176.300 0.295 0.000 1.012 165 R CA -0.812 55.381 56.100 0.154 0.000 0.897 165 R CB 2.148 32.494 30.300 0.077 0.000 1.184 165 R HN 0.528 nan 8.270 nan 0.000 0.440 166 G N 2.359 111.329 108.800 0.283 0.000 3.233 166 G HA2 -0.139 3.823 3.960 0.004 0.000 0.686 166 G HA3 -0.139 3.823 3.960 0.004 0.000 0.686 166 G C -1.017 174.056 174.900 0.288 0.000 1.153 166 G CA -0.997 44.283 45.100 0.300 0.000 0.853 166 G HN 0.568 nan 8.290 nan 0.000 0.582 167 E N 4.854 125.131 120.200 0.128 0.000 2.207 167 E HA 0.307 4.659 4.350 0.004 0.000 0.250 167 E C -1.432 175.121 176.600 -0.078 0.000 0.890 167 E CA -1.926 54.512 56.400 0.063 0.000 0.749 167 E CB 2.472 32.218 29.700 0.077 0.000 1.193 167 E HN 0.333 nan 8.360 nan 0.000 0.423 168 P HA -0.273 nan 4.420 nan 0.000 0.216 168 P C 0.603 177.801 177.300 -0.171 0.000 1.157 168 P CA 1.591 64.528 63.100 -0.272 0.000 0.880 168 P CB 0.350 31.758 31.700 -0.487 0.000 0.791 169 E N 0.091 120.227 120.200 -0.106 0.000 2.267 169 E HA -0.157 4.195 4.350 0.004 0.000 0.197 169 E C 1.766 178.316 176.600 -0.084 0.000 0.998 169 E CA 1.054 57.397 56.400 -0.094 0.000 0.830 169 E CB -0.757 28.940 29.700 -0.005 0.000 0.751 169 E HN 0.309 nan 8.360 nan 0.000 0.491 170 K N 0.295 120.653 120.400 -0.070 0.000 2.361 170 K HA 0.126 4.448 4.320 0.004 0.000 0.196 170 K C 0.486 177.024 176.600 -0.103 0.000 1.039 170 K CA 0.471 56.710 56.287 -0.080 0.000 1.001 170 K CB 0.319 32.774 32.500 -0.074 0.000 0.795 170 K HN 0.020 nan 8.250 nan 0.000 0.495 171 K N 0.965 121.310 120.400 -0.091 0.000 2.245 171 K HA 0.301 4.624 4.320 0.004 0.000 0.234 171 K C 0.301 176.876 176.600 -0.043 0.000 1.021 171 K CA -0.335 55.907 56.287 -0.074 0.000 0.898 171 K CB 1.505 33.990 32.500 -0.025 0.000 1.163 171 K HN 0.095 nan 8.250 nan 0.000 0.459 172 T N -3.072 111.475 114.554 -0.012 0.000 2.893 172 T HA 0.598 4.950 4.350 0.004 0.000 0.291 172 T C 0.733 175.457 174.700 0.040 0.000 1.028 172 T CA 0.085 62.187 62.100 0.003 0.000 0.995 172 T CB 1.755 70.602 68.868 -0.035 0.000 1.051 172 T HN 0.736 nan 8.240 nan 0.000 0.470 173 G N 2.140 110.967 108.800 0.045 0.000 2.651 173 G HA2 -0.180 3.782 3.960 0.004 0.000 0.315 173 G HA3 -0.180 3.782 3.960 0.004 0.000 0.315 173 G C 1.358 176.374 174.900 0.195 0.000 1.258 173 G CA 1.282 46.437 45.100 0.091 0.000 1.002 173 G HN 1.881 nan 8.290 nan 0.000 0.551 174 A N -0.436 122.557 122.820 0.288 0.000 1.948 174 A HA -0.145 4.177 4.320 0.004 0.000 0.220 174 A C 2.210 179.955 177.584 0.267 0.000 1.177 174 A CA 2.596 54.822 52.037 0.315 0.000 0.636 174 A CB -0.587 18.678 19.000 0.441 0.000 0.815 174 A HN 0.697 nan 8.150 nan 0.000 0.449 175 N N -0.373 118.503 118.700 0.294 0.000 2.223 175 N HA -0.139 4.603 4.740 0.004 0.000 0.185 175 N C 1.655 177.257 175.510 0.152 0.000 1.016 175 N CA 1.503 54.729 53.050 0.294 0.000 0.863 175 N CB -0.275 38.431 38.487 0.365 0.000 0.983 175 N HN 0.720 nan 8.380 nan 0.000 0.429 176 K N 0.761 121.216 120.400 0.091 0.000 2.076 176 K HA -0.067 4.255 4.320 0.004 0.000 0.204 176 K C 1.913 178.478 176.600 -0.057 0.000 1.051 176 K CA 1.506 57.787 56.287 -0.011 0.000 0.949 176 K CB -0.083 32.414 32.500 -0.005 0.000 0.726 176 K HN 0.251 nan 8.250 nan 0.000 0.443 177 T N -0.529 114.034 114.554 0.015 0.000 2.746 177 T HA -0.145 4.207 4.350 0.004 0.000 0.267 177 T C 1.537 176.187 174.700 -0.084 0.000 1.039 177 T CA 1.435 63.513 62.100 -0.036 0.000 1.142 177 T CB -0.408 68.487 68.868 0.045 0.000 0.866 177 T HN 0.144 nan 8.240 nan 0.000 0.444 178 D N 1.397 121.790 120.400 -0.012 0.000 2.104 178 D HA -0.010 4.633 4.640 0.004 0.000 0.194 178 D C 2.131 178.375 176.300 -0.095 0.000 0.994 178 D CA 1.093 55.082 54.000 -0.018 0.000 0.830 178 D CB -0.265 40.566 40.800 0.051 0.000 0.959 178 D HN 0.458 nan 8.370 nan 0.000 0.452 179 I N 0.956 121.442 120.570 -0.140 0.000 2.286 179 I HA -0.195 3.977 4.170 0.004 0.000 0.245 179 I C 2.514 178.235 176.117 -0.659 0.000 1.104 179 I CA 0.774 61.857 61.300 -0.362 0.000 1.397 179 I CB -0.248 37.631 38.000 -0.202 0.000 1.072 179 I HN -0.097 nan 8.210 nan 0.000 0.417 180 A N 1.003 123.539 122.820 -0.473 0.000 1.940 180 A HA -0.236 4.086 4.320 0.004 0.000 0.219 180 A C 2.275 179.677 177.584 -0.304 0.000 1.176 180 A CA 1.532 53.297 52.037 -0.454 0.000 0.631 180 A CB -0.810 17.959 19.000 -0.386 0.000 0.814 180 A HN 0.388 nan 8.150 nan 0.000 0.446 181 L N 0.382 121.419 121.223 -0.310 0.000 2.013 181 L HA -0.248 4.094 4.340 0.004 0.000 0.212 181 L C 2.441 179.099 176.870 -0.354 0.000 1.073 181 L CA 3.017 57.659 54.840 -0.329 0.000 0.753 181 L CB -0.818 41.072 42.059 -0.281 0.000 0.890 181 L HN 0.764 nan 8.230 nan 0.000 0.432 182 H N -3.913 115.100 119.070 -0.094 0.000 2.529 182 H HA -0.059 4.499 4.556 0.003 0.000 0.277 182 H C 1.855 177.303 175.328 0.200 0.000 0.999 182 H CA 1.282 57.368 56.048 0.063 0.000 1.256 182 H CB -1.097 28.792 29.762 0.211 0.000 1.402 182 H HN 0.479 nan 8.280 nan 0.000 0.566 183 Y N -0.546 119.694 120.300 -0.100 0.000 2.242 183 Y HA -0.158 4.394 4.550 0.004 0.000 0.291 183 Y C 2.119 178.058 175.900 0.066 0.000 1.137 183 Y CA 0.685 58.813 58.100 0.047 0.000 1.181 183 Y CB -0.148 38.322 38.460 0.017 0.000 0.989 183 Y HN 0.310 nan 8.280 nan 0.000 0.527 184 F N -0.093 119.855 119.950 -0.003 0.000 2.069 184 F HA -0.325 4.205 4.527 0.004 0.000 0.298 184 F C 1.875 177.684 175.800 0.014 0.000 1.113 184 F CA 1.543 59.488 58.000 -0.091 0.000 1.214 184 F CB -1.109 37.737 39.000 -0.257 0.000 0.978 184 F HN 0.067 nan 8.300 nan 0.000 0.474 185 Y N 0.020 120.291 120.300 -0.048 0.000 2.097 185 Y HA -0.321 4.232 4.550 0.004 0.000 0.282 185 Y C 2.867 178.674 175.900 -0.156 0.000 1.152 185 Y CA 1.346 59.344 58.100 -0.169 0.000 1.136 185 Y CB -0.583 37.906 38.460 0.047 0.000 0.975 185 Y HN 0.047 nan 8.280 nan 0.000 0.498 186 R N 0.767 121.341 120.500 0.123 0.000 2.081 186 R HA -0.186 4.156 4.340 0.004 0.000 0.235 186 R C 2.381 178.655 176.300 -0.044 0.000 1.131 186 R CA 1.290 57.403 56.100 0.021 0.000 0.960 186 R CB -0.468 29.833 30.300 0.001 0.000 0.856 186 R HN 0.302 nan 8.270 nan 0.000 0.436 187 A N 1.027 123.814 122.820 -0.055 0.000 1.908 187 A HA -0.150 4.172 4.320 0.004 0.000 0.218 187 A C 2.195 179.700 177.584 -0.132 0.000 1.181 187 A CA 1.422 53.414 52.037 -0.074 0.000 0.627 187 A CB -0.587 18.386 19.000 -0.045 0.000 0.818 187 A HN 0.375 nan 8.150 nan 0.000 0.445 188 L N -0.955 120.127 121.223 -0.234 0.000 2.093 188 L HA -0.150 4.193 4.340 0.004 0.000 0.208 188 L C 2.510 179.297 176.870 -0.138 0.000 1.085 188 L CA 0.950 55.649 54.840 -0.234 0.000 0.755 188 L CB -0.461 41.379 42.059 -0.365 0.000 0.904 188 L HN 0.367 nan 8.230 nan 0.000 0.435 189 L N -0.665 120.491 121.223 -0.112 0.000 2.109 189 L HA -0.122 4.220 4.340 0.004 0.000 0.207 189 L C 2.355 179.190 176.870 -0.059 0.000 1.086 189 L CA 1.590 56.381 54.840 -0.082 0.000 0.760 189 L CB -0.613 41.403 42.059 -0.071 0.000 0.910 189 L HN 0.377 nan 8.230 nan 0.000 0.437 190 T N -4.947 109.578 114.554 -0.049 0.000 3.144 190 T HA 0.110 4.462 4.350 0.004 0.000 0.249 190 T C 0.891 175.576 174.700 -0.025 0.000 1.089 190 T CA 0.273 62.361 62.100 -0.021 0.000 0.989 190 T CB 0.103 68.966 68.868 -0.009 0.000 0.992 190 T HN 0.171 nan 8.240 nan 0.000 0.540 191 S N 1.597 117.272 115.700 -0.041 0.000 3.521 191 S HA -0.151 4.321 4.470 0.004 0.000 0.362 191 S C -0.100 174.490 174.600 -0.016 0.000 1.044 191 S CA 0.824 59.004 58.200 -0.032 0.000 1.091 191 S CB -1.599 61.585 63.200 -0.026 0.000 0.908 191 S HN 0.804 nan 8.310 nan 0.000 0.473 192 D N 1.124 121.513 120.400 -0.018 0.000 2.500 192 D HA 0.194 4.836 4.640 0.004 0.000 0.219 192 D C 1.251 177.561 176.300 0.016 0.000 1.137 192 D CA -0.486 53.514 54.000 0.000 0.000 0.946 192 D CB 0.467 41.264 40.800 -0.004 0.000 1.022 192 D HN 0.195 nan 8.370 nan 0.000 0.518 193 E N 2.086 122.308 120.200 0.036 0.000 2.171 193 E HA -0.197 4.155 4.350 0.004 0.000 0.197 193 E C 1.626 178.292 176.600 0.111 0.000 0.997 193 E CA 0.888 57.335 56.400 0.078 0.000 0.810 193 E CB -0.030 29.731 29.700 0.102 0.000 0.738 193 E HN 0.597 nan 8.360 nan 0.000 0.467 194 A N 1.492 124.365 122.820 0.087 0.000 1.897 194 A HA -0.071 4.251 4.320 0.004 0.000 0.215 194 A C 2.211 179.871 177.584 0.127 0.000 1.181 194 A CA 0.748 52.846 52.037 0.102 0.000 0.620 194 A CB -0.539 18.496 19.000 0.059 0.000 0.821 194 A HN 0.243 nan 8.150 nan 0.000 0.443 195 L N -0.568 120.711 121.223 0.094 0.000 2.201 195 L HA -0.095 4.247 4.340 0.004 0.000 0.212 195 L C 2.355 179.338 176.870 0.189 0.000 1.105 195 L CA 1.606 56.528 54.840 0.137 0.000 0.775 195 L CB -0.459 41.635 42.059 0.059 0.000 0.913 195 L HN 0.459 nan 8.230 nan 0.000 0.440 196 L N -0.274 121.009 121.223 0.099 0.000 1.994 196 L HA -0.184 4.158 4.340 0.004 0.000 0.208 196 L C 2.514 179.429 176.870 0.075 0.000 1.071 196 L CA 2.093 56.950 54.840 0.028 0.000 0.745 196 L CB -0.764 41.232 42.059 -0.105 0.000 0.892 196 L HN 0.105 nan 8.230 nan 0.000 0.431 197 S N -0.736 115.078 115.700 0.189 0.000 2.382 197 S HA -0.177 4.295 4.470 0.004 0.000 0.228 197 S C 1.755 176.488 174.600 0.221 0.000 1.027 197 S CA 1.442 59.819 58.200 0.294 0.000 0.991 197 S CB -0.679 62.724 63.200 0.338 0.000 0.823 197 S HN 0.563 nan 8.310 nan 0.000 0.469 198 F N 2.742 122.744 119.950 0.086 0.000 2.075 198 F HA -0.099 4.431 4.527 0.004 0.000 0.297 198 F C 2.311 178.124 175.800 0.022 0.000 1.113 198 F CA 1.027 59.062 58.000 0.057 0.000 1.218 198 F CB -0.978 38.068 39.000 0.076 0.000 0.984 198 F HN 0.165 nan 8.300 nan 0.000 0.472 199 A N 0.321 123.179 122.820 0.064 0.000 1.849 199 A HA -0.195 4.127 4.320 0.004 0.000 0.217 199 A C 2.363 179.802 177.584 -0.243 0.000 1.202 199 A CA 2.562 54.547 52.037 -0.086 0.000 0.629 199 A CB -1.541 17.543 19.000 0.140 0.000 0.834 199 A HN 0.292 nan 8.150 nan 0.000 0.447 200 V N 0.497 120.304 119.914 -0.177 0.000 2.250 200 V HA -0.377 3.745 4.120 0.004 0.000 0.250 200 V C 2.632 178.509 176.094 -0.363 0.000 1.060 200 V CA 2.779 64.862 62.300 -0.361 0.000 1.030 200 V CB -0.749 30.995 31.823 -0.131 0.000 0.643 200 V HN 0.751 nan 8.190 nan 0.000 0.445 201 K N -0.531 119.782 120.400 -0.145 0.000 2.032 201 K HA -0.235 4.087 4.320 0.004 0.000 0.209 201 K C 2.184 178.706 176.600 -0.130 0.000 1.048 201 K CA 1.780 58.031 56.287 -0.060 0.000 0.927 201 K CB -0.177 32.310 32.500 -0.022 0.000 0.712 201 K HN 0.388 nan 8.250 nan 0.000 0.441 202 E N 0.792 120.779 120.200 -0.354 0.000 2.153 202 E HA -0.174 4.178 4.350 0.004 0.000 0.194 202 E C 1.995 178.467 176.600 -0.213 0.000 0.988 202 E CA 0.743 56.908 56.400 -0.392 0.000 0.811 202 E CB -0.065 29.205 29.700 -0.717 0.000 0.746 202 E HN 0.392 nan 8.360 nan 0.000 0.466 203 L N -0.676 120.377 121.223 -0.282 0.000 2.131 203 L HA -0.019 4.324 4.340 0.004 0.000 0.206 203 L C 2.045 178.891 176.870 -0.040 0.000 1.087 203 L CA 0.767 55.453 54.840 -0.256 0.000 0.767 203 L CB -0.082 41.682 42.059 -0.491 0.000 0.917 203 L HN 0.076 nan 8.230 nan 0.000 0.441 204 F N -2.531 117.373 119.950 -0.076 0.000 2.664 204 F HA -0.157 4.372 4.527 0.004 0.000 0.296 204 F C 2.164 177.973 175.800 0.015 0.000 1.125 204 F CA -0.177 57.788 58.000 -0.057 0.000 1.444 204 F CB -0.056 38.903 39.000 -0.068 0.000 1.114 204 F HN 0.107 nan 8.300 nan 0.000 0.576 205 Y N 2.708 123.064 120.300 0.093 0.000 2.096 205 Y HA -0.233 4.319 4.550 0.004 0.000 0.278 205 Y C -1.004 174.912 175.900 0.027 0.000 1.192 205 Y CA 1.965 60.081 58.100 0.028 0.000 1.143 205 Y CB -1.821 36.614 38.460 -0.042 0.000 0.963 205 Y HN -0.072 nan 8.280 nan 0.000 0.505 206 P HA -0.095 nan 4.420 nan 0.000 0.228 206 P C 0.045 177.289 177.300 -0.092 0.000 1.151 206 P CA 1.063 64.114 63.100 -0.082 0.000 0.770 206 P CB -0.056 31.710 31.700 0.110 0.000 0.786 207 V N 1.775 121.719 119.914 0.051 0.000 2.054 207 V HA 0.057 4.179 4.120 0.004 0.000 0.243 207 V C 0.546 176.491 176.094 -0.248 0.000 1.480 207 V CA 0.546 62.866 62.300 0.034 0.000 1.440 207 V CB -1.949 29.893 31.823 0.032 0.000 1.489 207 V HN 0.281 nan 8.190 nan 0.000 0.502 208 Q N 1.243 120.783 119.800 -0.433 0.000 2.633 208 Q HA 0.555 4.897 4.340 0.004 0.000 0.289 208 Q C -1.551 174.023 176.000 -0.710 0.000 0.940 208 Q CA -0.988 54.477 55.803 -0.564 0.000 0.785 208 Q CB 1.270 29.779 28.738 -0.380 0.000 1.467 208 Q HN 0.186 nan 8.270 nan 0.000 0.401 209 F N 1.074 120.763 119.950 -0.435 0.000 2.396 209 F HA 0.565 5.094 4.527 0.004 0.000 0.343 209 F C 0.313 175.806 175.800 -0.512 0.000 1.104 209 F CA -0.599 56.950 58.000 -0.750 0.000 1.161 209 F CB 1.762 39.849 39.000 -1.521 0.000 1.146 209 F HN 0.454 nan 8.300 nan 0.000 0.522 210 V N 0.054 119.856 119.914 -0.187 0.000 2.823 210 V HA 0.403 4.525 4.120 0.004 0.000 0.312 210 V C -0.097 176.146 176.094 0.249 0.000 1.072 210 V CA -0.584 61.746 62.300 0.049 0.000 0.937 210 V CB 1.631 33.418 31.823 -0.060 0.000 1.013 210 V HN 0.989 nan 8.190 nan 0.000 0.430 211 H N 2.555 121.782 119.070 0.263 0.000 2.316 211 H HA 0.261 4.819 4.556 0.003 0.000 0.314 211 H C 0.034 175.386 175.328 0.040 0.000 1.057 211 H CA 0.326 56.507 56.048 0.222 0.000 1.402 211 H CB 0.274 30.191 29.762 0.258 0.000 1.443 211 H HN 0.636 nan 8.280 nan 0.000 0.559 212 Y N 3.623 123.900 120.300 -0.038 0.000 2.530 212 Y HA 0.029 4.581 4.550 0.004 0.000 0.340 212 Y C -0.175 175.673 175.900 -0.087 0.000 1.247 212 Y CA -0.287 57.722 58.100 -0.151 0.000 1.727 212 Y CB -0.935 37.420 38.460 -0.174 0.000 1.613 212 Y HN 0.391 nan 8.280 nan 0.000 0.464 213 E N 0.765 120.866 120.200 -0.164 0.000 9.174 213 E HA -0.318 4.034 4.350 0.004 0.000 0.435 213 E C -0.159 176.338 176.600 -0.171 0.000 1.401 213 E CA 0.971 57.270 56.400 -0.168 0.000 2.433 213 E CB -0.212 29.389 29.700 -0.165 0.000 1.050 213 E HN 0.652 nan 8.360 nan 0.000 0.398 214 E N -0.647 119.403 120.200 -0.251 0.000 5.642 214 E HA -0.055 4.297 4.350 0.004 0.000 0.186 214 E C 0.411 176.763 176.600 -0.413 0.000 1.588 214 E CA 1.517 57.727 56.400 -0.316 0.000 1.263 214 E CB -1.494 28.090 29.700 -0.193 0.000 1.005 214 E HN 1.229 nan 8.360 nan 0.000 0.322 215 G N 0.873 109.223 108.800 -0.750 0.000 2.343 215 G HA2 0.056 4.019 3.960 0.004 0.000 0.562 215 G HA3 0.056 4.019 3.960 0.004 0.000 0.562 215 G C -1.025 173.294 174.900 -0.968 0.000 1.269 215 G CA -0.606 43.962 45.100 -0.887 0.000 1.011 215 G HN 0.525 nan 8.290 nan 0.000 0.498 216 L N 1.183 121.976 121.223 -0.717 0.000 2.477 216 L HA 0.447 4.789 4.340 0.004 0.000 0.272 216 L C 0.879 177.559 176.870 -0.316 0.000 1.157 216 L CA -0.207 54.344 54.840 -0.481 0.000 0.889 216 L CB 0.403 42.154 42.059 -0.513 0.000 1.158 216 L HN 0.591 nan 8.230 nan 0.000 0.473 217 Q N 3.787 123.471 119.800 -0.192 0.000 2.316 217 Q HA 0.057 4.399 4.340 0.004 0.000 0.215 217 Q C 0.520 176.477 176.000 -0.070 0.000 1.020 217 Q CA -0.082 55.659 55.803 -0.104 0.000 0.970 217 Q CB 0.183 28.864 28.738 -0.096 0.000 1.187 217 Q HN 0.678 nan 8.270 nan 0.000 0.546 218 Y N 0.789 121.004 120.300 -0.142 0.000 2.439 218 Y HA -0.155 4.397 4.550 0.003 0.000 0.292 218 Y C 1.583 177.347 175.900 -0.227 0.000 1.130 218 Y CA 1.370 59.261 58.100 -0.348 0.000 1.254 218 Y CB 0.178 38.321 38.460 -0.529 0.000 1.000 218 Y HN 0.624 nan 8.280 nan 0.000 0.554 219 D N -2.416 117.800 120.400 -0.307 0.000 2.328 219 D HA -0.159 4.483 4.640 0.004 0.000 0.226 219 D C -0.005 176.455 176.300 0.268 0.000 1.066 219 D CA 0.052 53.669 54.000 -0.638 0.000 0.861 219 D CB -0.809 38.974 40.800 -1.696 0.000 0.912 219 D HN 0.404 nan 8.370 nan 0.000 0.521 220 Y N -0.355 120.069 120.300 0.207 0.000 4.929 220 Y HA -0.310 4.242 4.550 0.003 0.000 0.252 220 Y C 0.759 176.996 175.900 0.561 0.000 0.950 220 Y CA 0.651 59.017 58.100 0.444 0.000 1.935 220 Y CB -2.200 36.498 38.460 0.395 0.000 1.440 220 Y HN 0.259 nan 8.280 nan 0.000 0.567 221 S N -0.820 115.159 115.700 0.464 0.000 2.669 221 S HA 0.599 5.071 4.470 0.004 0.000 0.270 221 S C -0.740 173.971 174.600 0.186 0.000 1.225 221 S CA -0.449 57.858 58.200 0.180 0.000 0.991 221 S CB 1.934 65.057 63.200 -0.128 0.000 0.987 221 S HN 0.280 nan 8.310 nan 0.000 0.552 222 Y N 0.288 120.596 120.300 0.013 0.000 2.409 222 Y HA 0.667 5.219 4.550 0.003 0.000 0.343 222 Y C -1.194 174.626 175.900 -0.133 0.000 0.973 222 Y CA -1.039 56.987 58.100 -0.123 0.000 1.064 222 Y CB 1.192 39.572 38.460 -0.134 0.000 1.207 222 Y HN 0.701 nan 8.280 nan 0.000 0.452 223 L N 5.558 126.440 121.223 -0.569 0.000 2.386 223 L HA 0.628 4.970 4.340 0.004 0.000 0.271 223 L C -1.138 175.437 176.870 -0.491 0.000 0.993 223 L CA -0.974 53.647 54.840 -0.364 0.000 0.819 223 L CB 2.244 44.139 42.059 -0.275 0.000 1.294 223 L HN 0.576 nan 8.230 nan 0.000 0.414 224 Q N 1.102 120.705 119.800 -0.327 0.000 2.377 224 Q HA 0.394 4.736 4.340 0.004 0.000 0.279 224 Q C -1.082 174.776 176.000 -0.237 0.000 1.049 224 Q CA -0.443 55.092 55.803 -0.447 0.000 0.825 224 Q CB 1.443 29.611 28.738 -0.950 0.000 1.401 224 Q HN 0.582 nan 8.270 nan 0.000 0.404 225 H N 1.838 120.733 119.070 -0.291 0.000 2.929 225 H HA -0.106 4.452 4.556 0.003 0.000 0.341 225 H C 0.295 175.577 175.328 -0.076 0.000 1.258 225 H CA 0.271 56.241 56.048 -0.129 0.000 1.185 225 H CB -1.104 28.659 29.762 0.001 0.000 1.553 225 H HN 1.198 nan 8.280 nan 0.000 0.438 226 G N 0.832 109.628 108.800 -0.007 0.000 2.741 226 G HA2 -0.230 3.732 3.960 0.004 0.000 0.222 226 G HA3 -0.230 3.732 3.960 0.004 0.000 0.222 226 G C -2.453 172.413 174.900 -0.057 0.000 1.364 226 G CA -0.381 44.705 45.100 -0.024 0.000 0.866 226 G HN 0.277 nan 8.290 nan 0.000 0.555 227 P HA 0.159 nan 4.420 nan 0.000 0.230 227 P C -0.339 176.927 177.300 -0.056 0.000 1.791 227 P CA 0.469 63.516 63.100 -0.088 0.000 1.020 227 P CB 0.246 31.890 31.700 -0.093 0.000 1.977 228 Q N 1.902 121.670 119.800 -0.052 0.000 2.316 228 Q HA 0.334 4.676 4.340 0.004 0.000 0.264 228 Q C -0.771 175.202 176.000 -0.045 0.000 0.987 228 Q CA -1.185 54.605 55.803 -0.021 0.000 0.852 228 Q CB 1.370 30.131 28.738 0.037 0.000 1.287 228 Q HN 0.126 nan 8.270 nan 0.000 0.448 229 L N 4.356 125.549 121.223 -0.050 0.000 2.615 229 L HA -0.008 4.334 4.340 0.004 0.000 0.271 229 L C -0.822 176.030 176.870 -0.030 0.000 1.183 229 L CA 1.296 56.086 54.840 -0.084 0.000 0.933 229 L CB 0.274 42.240 42.059 -0.155 0.000 1.199 229 L HN 0.654 nan 8.230 nan 0.000 0.487 230 Q N 6.152 125.975 119.800 0.038 0.000 3.180 230 Q HA 0.218 4.560 4.340 0.004 0.000 0.317 230 Q C 0.865 176.994 176.000 0.215 0.000 0.824 230 Q CA -0.043 55.859 55.803 0.164 0.000 0.926 230 Q CB 0.622 29.551 28.738 0.319 0.000 1.487 230 Q HN 0.796 nan 8.270 nan 0.000 0.389 231 I N -0.722 119.905 120.570 0.095 0.000 2.286 231 I HA -0.161 4.011 4.170 0.004 0.000 0.245 231 I C 1.538 177.825 176.117 0.284 0.000 1.104 231 I CA 1.000 62.414 61.300 0.191 0.000 1.397 231 I CB 0.301 38.297 38.000 -0.007 0.000 1.072 231 I HN 0.207 nan 8.210 nan 0.000 0.417 232 S N -1.490 114.328 115.700 0.195 0.000 2.430 232 S HA 0.277 4.749 4.470 0.004 0.000 0.246 232 S C 1.030 175.729 174.600 0.165 0.000 1.155 232 S CA 0.289 58.657 58.200 0.279 0.000 1.054 232 S CB 0.839 64.153 63.200 0.190 0.000 1.154 232 S HN 0.419 nan 8.310 nan 0.000 0.482 233 S N -0.360 115.401 115.700 0.101 0.000 4.150 233 S HA -0.331 4.141 4.470 0.004 0.000 0.541 233 S C 1.195 175.767 174.600 -0.046 0.000 1.860 233 S CA 2.197 60.393 58.200 -0.006 0.000 4.226 233 S CB -2.154 61.062 63.200 0.028 0.000 0.445 233 S HN 0.701 nan 8.310 nan 0.000 0.470 234 Y N 2.212 122.514 120.300 0.004 0.000 2.224 234 Y HA 0.041 4.593 4.550 0.003 0.000 0.289 234 Y C 2.762 178.539 175.900 -0.205 0.000 1.146 234 Y CA 1.485 59.570 58.100 -0.026 0.000 1.182 234 Y CB -1.024 37.491 38.460 0.091 0.000 0.983 234 Y HN 0.596 nan 8.280 nan 0.000 0.524 235 G N -0.204 108.556 108.800 -0.065 0.000 2.469 235 G HA2 -0.304 3.658 3.960 0.004 0.000 0.219 235 G HA3 -0.304 3.658 3.960 0.004 0.000 0.219 235 G C 1.915 176.771 174.900 -0.075 0.000 1.150 235 G CA 1.133 46.100 45.100 -0.222 0.000 0.763 235 G HN 0.486 nan 8.290 nan 0.000 0.561 236 A N 0.090 122.885 122.820 -0.041 0.000 1.877 236 A HA 0.073 4.395 4.320 0.004 0.000 0.216 236 A C 2.626 180.120 177.584 -0.151 0.000 1.186 236 A CA 1.899 53.832 52.037 -0.172 0.000 0.620 236 A CB -0.674 18.301 19.000 -0.042 0.000 0.822 236 A HN 0.285 nan 8.150 nan 0.000 0.443 237 V N -0.906 118.967 119.914 -0.069 0.000 2.332 237 V HA -0.261 3.861 4.120 0.004 0.000 0.248 237 V C 2.295 178.377 176.094 -0.020 0.000 1.055 237 V CA 2.192 64.476 62.300 -0.026 0.000 1.038 237 V CB -1.070 30.773 31.823 0.035 0.000 0.651 237 V HN 0.624 nan 8.190 nan 0.000 0.450 238 F N 0.773 120.600 119.950 -0.205 0.000 2.069 238 F HA -0.211 4.318 4.527 0.003 0.000 0.298 238 F C 2.128 177.835 175.800 -0.154 0.000 1.113 238 F CA 1.617 59.480 58.000 -0.229 0.000 1.214 238 F CB -0.476 38.204 39.000 -0.533 0.000 0.978 238 F HN 0.060 nan 8.300 nan 0.000 0.474 239 I N -0.280 120.107 120.570 -0.305 0.000 2.118 239 I HA -0.392 3.780 4.170 0.004 0.000 0.241 239 I C 2.336 178.275 176.117 -0.296 0.000 1.070 239 I CA 2.027 63.130 61.300 -0.329 0.000 1.327 239 I CB -1.023 36.633 38.000 -0.573 0.000 1.034 239 I HN 0.171 nan 8.210 nan 0.000 0.405 240 T N 0.454 114.841 114.554 -0.278 0.000 2.652 240 T HA -0.174 4.178 4.350 0.004 0.000 0.267 240 T C 1.880 176.441 174.700 -0.232 0.000 1.039 240 T CA 1.662 63.630 62.100 -0.220 0.000 1.153 240 T CB -0.925 67.859 68.868 -0.140 0.000 0.863 240 T HN 0.619 nan 8.240 nan 0.000 0.428 241 G N 1.140 109.812 108.800 -0.213 0.000 2.514 241 G HA2 -0.222 3.740 3.960 0.004 0.000 0.217 241 G HA3 -0.222 3.740 3.960 0.004 0.000 0.217 241 G C 1.725 176.436 174.900 -0.316 0.000 1.198 241 G CA 1.223 46.191 45.100 -0.220 0.000 0.780 241 G HN 0.442 nan 8.290 nan 0.000 0.565 242 V N 0.715 120.381 119.914 -0.413 0.000 2.295 242 V HA -0.139 3.983 4.120 0.004 0.000 0.246 242 V C 2.718 178.452 176.094 -0.601 0.000 1.049 242 V CA 1.648 63.660 62.300 -0.481 0.000 1.024 242 V CB -0.591 30.761 31.823 -0.786 0.000 0.648 242 V HN 0.318 nan 8.190 nan 0.000 0.447 243 L N 0.031 120.855 121.223 -0.664 0.000 2.042 243 L HA -0.182 4.160 4.340 0.004 0.000 0.210 243 L C 2.385 178.980 176.870 -0.457 0.000 1.076 243 L CA 1.958 56.466 54.840 -0.554 0.000 0.749 243 L CB -0.736 41.160 42.059 -0.272 0.000 0.893 243 L HN 0.241 nan 8.230 nan 0.000 0.432 244 K N -1.145 118.983 120.400 -0.453 0.000 1.985 244 K HA -0.200 4.122 4.320 0.004 0.000 0.210 244 K C 2.012 178.060 176.600 -0.920 0.000 1.047 244 K CA 1.643 57.538 56.287 -0.654 0.000 0.932 244 K CB -0.566 31.670 32.500 -0.441 0.000 0.716 244 K HN 0.209 nan 8.250 nan 0.000 0.439 245 L N 1.319 122.186 121.223 -0.593 0.000 2.012 245 L HA -0.181 4.161 4.340 0.004 0.000 0.210 245 L C 2.230 178.969 176.870 -0.218 0.000 1.073 245 L CA 2.003 56.553 54.840 -0.484 0.000 0.748 245 L CB -0.849 40.875 42.059 -0.559 0.000 0.891 245 L HN 0.186 nan 8.230 nan 0.000 0.431 246 A N -0.469 122.282 122.820 -0.115 0.000 1.917 246 A HA -0.322 4.000 4.320 0.004 0.000 0.219 246 A C 2.199 179.719 177.584 -0.107 0.000 1.182 246 A CA 2.115 54.112 52.037 -0.066 0.000 0.633 246 A CB -1.079 17.746 19.000 -0.292 0.000 0.819 246 A HN 0.655 nan 8.150 nan 0.000 0.448 247 N N -1.364 117.190 118.700 -0.242 0.000 2.188 247 N HA -0.133 4.609 4.740 0.004 0.000 0.184 247 N C 1.509 177.008 175.510 -0.018 0.000 1.018 247 N CA 1.883 54.825 53.050 -0.180 0.000 0.858 247 N CB -0.449 37.866 38.487 -0.287 0.000 0.989 247 N HN 0.702 nan 8.380 nan 0.000 0.426 248 Y N -0.263 120.040 120.300 0.006 0.000 2.153 248 Y HA -0.062 4.491 4.550 0.004 0.000 0.289 248 Y C 1.865 177.824 175.900 0.098 0.000 1.127 248 Y CA 0.828 58.968 58.100 0.068 0.000 1.131 248 Y CB -0.180 38.346 38.460 0.111 0.000 0.995 248 Y HN 0.010 nan 8.280 nan 0.000 0.505 249 V N 1.014 121.080 119.914 0.254 0.000 3.416 249 V HA 0.121 4.243 4.120 0.004 0.000 0.334 249 V C 0.306 176.520 176.094 0.199 0.000 1.271 249 V CA -0.409 62.037 62.300 0.244 0.000 1.274 249 V CB -1.778 30.202 31.823 0.261 0.000 1.153 249 V HN 0.197 nan 8.190 nan 0.000 0.433 250 R N -0.248 120.339 120.500 0.145 0.000 2.438 250 R HA 0.351 4.693 4.340 0.004 0.000 0.287 250 R C -0.189 176.175 176.300 0.106 0.000 1.077 250 R CA 0.077 56.238 56.100 0.101 0.000 1.034 250 R CB 0.157 30.494 30.300 0.062 0.000 0.993 250 R HN 0.368 nan 8.270 nan 0.000 0.459 251 D N 0.518 120.970 120.400 0.088 0.000 2.775 251 D HA -0.146 4.496 4.640 0.004 0.000 0.235 251 D C -0.719 175.638 176.300 0.095 0.000 1.120 251 D CA 1.832 55.879 54.000 0.078 0.000 0.708 251 D CB -1.082 39.759 40.800 0.069 0.000 1.084 251 D HN 0.910 nan 8.370 nan 0.000 0.434 252 T N -4.607 110.016 114.554 0.116 0.000 2.843 252 T HA 0.532 4.884 4.350 0.004 0.000 0.302 252 T C -2.298 172.451 174.700 0.081 0.000 1.232 252 T CA -1.154 61.027 62.100 0.135 0.000 1.009 252 T CB 2.910 71.927 68.868 0.248 0.000 1.254 252 T HN -0.328 nan 8.240 nan 0.000 0.504 253 P HA -0.039 nan 4.420 nan 0.000 0.229 253 P C 0.265 177.394 177.300 -0.286 0.000 1.150 253 P CA 0.885 63.863 63.100 -0.203 0.000 0.765 253 P CB -0.292 31.208 31.700 -0.334 0.000 0.783 254 Y N -0.439 119.925 120.300 0.108 0.000 2.458 254 Y HA 0.416 4.968 4.550 0.003 0.000 0.256 254 Y C 1.675 177.688 175.900 0.189 0.000 1.159 254 Y CA -0.591 57.590 58.100 0.136 0.000 1.261 254 Y CB -0.473 38.063 38.460 0.127 0.000 1.119 254 Y HN -0.097 nan 8.280 nan 0.000 0.524 255 A N 0.946 123.909 122.820 0.239 0.000 2.547 255 A HA 0.126 4.448 4.320 0.004 0.000 0.233 255 A C -0.045 177.614 177.584 0.126 0.000 1.067 255 A CA -0.376 51.766 52.037 0.175 0.000 0.763 255 A CB -0.066 18.990 19.000 0.093 0.000 1.007 255 A HN 0.339 nan 8.150 nan 0.000 0.506 256 L N 2.036 123.242 121.223 -0.028 0.000 2.461 256 L HA 0.332 4.674 4.340 0.004 0.000 0.272 256 L C 1.006 177.772 176.870 -0.174 0.000 1.197 256 L CA 0.945 55.576 54.840 -0.348 0.000 0.836 256 L CB 0.810 42.478 42.059 -0.652 0.000 1.105 256 L HN 0.812 nan 8.230 nan 0.000 0.477 257 S N 1.003 116.600 115.700 -0.171 0.000 2.545 257 S HA 0.160 4.632 4.470 0.004 0.000 0.275 257 S C 1.390 175.957 174.600 -0.055 0.000 1.299 257 S CA -0.042 58.115 58.200 -0.071 0.000 1.048 257 S CB 0.728 63.903 63.200 -0.041 0.000 0.938 257 S HN 0.879 nan 8.310 nan 0.000 0.496 258 T N 0.969 115.519 114.554 -0.008 0.000 2.751 258 T HA -0.274 4.078 4.350 0.004 0.000 0.268 258 T C 1.117 175.842 174.700 0.043 0.000 1.045 258 T CA 1.966 64.081 62.100 0.026 0.000 1.142 258 T CB -0.792 68.102 68.868 0.042 0.000 0.851 258 T HN 0.726 nan 8.240 nan 0.000 0.474 259 E N 1.582 121.800 120.200 0.031 0.000 2.007 259 E HA -0.005 4.347 4.350 0.004 0.000 0.194 259 E C 2.437 179.059 176.600 0.038 0.000 0.999 259 E CA 1.301 57.732 56.400 0.052 0.000 0.811 259 E CB -0.239 29.486 29.700 0.042 0.000 0.762 259 E HN 0.559 nan 8.360 nan 0.000 0.450 260 K N 0.390 120.770 120.400 -0.034 0.000 2.147 260 K HA -0.065 4.257 4.320 0.004 0.000 0.205 260 K C 2.036 178.621 176.600 -0.025 0.000 1.049 260 K CA 0.628 56.867 56.287 -0.079 0.000 0.936 260 K CB -0.182 32.195 32.500 -0.205 0.000 0.722 260 K HN 0.099 nan 8.250 nan 0.000 0.446 261 L N 1.002 122.207 121.223 -0.031 0.000 2.093 261 L HA -0.112 4.230 4.340 0.004 0.000 0.208 261 L C 2.157 179.159 176.870 0.220 0.000 1.085 261 L CA 1.805 56.680 54.840 0.059 0.000 0.755 261 L CB -0.940 41.135 42.059 0.026 0.000 0.904 261 L HN 0.103 nan 8.230 nan 0.000 0.435 262 A N 0.255 123.181 122.820 0.177 0.000 1.872 262 A HA -0.158 4.164 4.320 0.004 0.000 0.214 262 A C 2.199 179.927 177.584 0.239 0.000 1.187 262 A CA 1.507 53.669 52.037 0.208 0.000 0.614 262 A CB -0.583 18.527 19.000 0.184 0.000 0.826 262 A HN 0.468 nan 8.150 nan 0.000 0.442 263 I N -1.538 119.172 120.570 0.232 0.000 2.208 263 I HA -0.261 3.911 4.170 0.004 0.000 0.245 263 I C 2.373 178.690 176.117 0.334 0.000 1.097 263 I CA 1.786 63.252 61.300 0.276 0.000 1.363 263 I CB -0.357 37.659 38.000 0.026 0.000 1.051 263 I HN 0.488 nan 8.210 nan 0.000 0.413 264 F N 0.977 121.004 119.950 0.129 0.000 2.084 264 F HA -0.237 4.293 4.527 0.004 0.000 0.296 264 F C 2.813 178.773 175.800 0.267 0.000 1.111 264 F CA 1.844 59.929 58.000 0.142 0.000 1.224 264 F CB -0.534 38.444 39.000 -0.037 0.000 0.991 264 F HN -0.038 nan 8.300 nan 0.000 0.471 265 S N 0.187 116.000 115.700 0.188 0.000 2.359 265 S HA -0.310 4.162 4.470 0.004 0.000 0.224 265 S C 2.294 176.863 174.600 -0.051 0.000 1.035 265 S CA 1.914 60.187 58.200 0.123 0.000 1.018 265 S CB -0.662 62.669 63.200 0.220 0.000 0.876 265 S HN 0.559 nan 8.310 nan 0.000 0.448 266 K N -1.001 119.395 120.400 -0.007 0.000 2.097 266 K HA -0.157 4.165 4.320 0.004 0.000 0.205 266 K C 2.086 178.683 176.600 -0.006 0.000 1.050 266 K CA 1.500 57.727 56.287 -0.102 0.000 0.938 266 K CB -0.450 31.996 32.500 -0.090 0.000 0.718 266 K HN 0.570 nan 8.250 nan 0.000 0.442 267 Y N 0.367 120.770 120.300 0.172 0.000 2.145 267 Y HA -0.287 4.265 4.550 0.004 0.000 0.286 267 Y C 1.974 177.972 175.900 0.162 0.000 1.145 267 Y CA 1.798 60.070 58.100 0.287 0.000 1.148 267 Y CB -0.557 38.091 38.460 0.313 0.000 0.981 267 Y HN 0.180 nan 8.280 nan 0.000 0.507 268 Y N 0.686 120.864 120.300 -0.202 0.000 2.097 268 Y HA -0.323 4.229 4.550 0.003 0.000 0.282 268 Y C 2.532 178.361 175.900 -0.118 0.000 1.152 268 Y CA 1.630 59.591 58.100 -0.231 0.000 1.136 268 Y CB -0.105 38.156 38.460 -0.332 0.000 0.975 268 Y HN 0.105 nan 8.280 nan 0.000 0.498 269 R N -0.045 120.385 120.500 -0.117 0.000 2.057 269 R HA -0.135 4.207 4.340 0.004 0.000 0.229 269 R C 1.675 177.794 176.300 -0.302 0.000 1.136 269 R CA 1.575 57.486 56.100 -0.315 0.000 0.952 269 R CB -0.267 29.705 30.300 -0.546 0.000 0.848 269 R HN 0.387 nan 8.270 nan 0.000 0.430 270 D N -0.317 119.897 120.400 -0.310 0.000 2.249 270 D HA 0.017 4.659 4.640 0.004 0.000 0.205 270 D C 1.517 177.695 176.300 -0.203 0.000 0.962 270 D CA 0.952 54.748 54.000 -0.341 0.000 0.860 270 D CB 0.322 40.889 40.800 -0.389 0.000 0.955 270 D HN 0.064 nan 8.370 nan 0.000 0.505 271 S N -0.584 115.017 115.700 -0.164 0.000 2.527 271 S HA -0.004 4.468 4.470 0.004 0.000 0.225 271 S C 1.677 176.231 174.600 -0.076 0.000 1.046 271 S CA -0.250 57.926 58.200 -0.039 0.000 0.929 271 S CB -0.018 63.064 63.200 -0.197 0.000 0.851 271 S HN 0.202 nan 8.310 nan 0.000 0.565 272 Y N 2.764 122.871 120.300 -0.322 0.000 2.092 272 Y HA 0.039 4.592 4.550 0.004 0.000 0.282 272 Y C 1.981 177.860 175.900 -0.034 0.000 1.126 272 Y CA 1.438 59.464 58.100 -0.123 0.000 1.111 272 Y CB -0.595 37.851 38.460 -0.023 0.000 0.987 272 Y HN 0.087 nan 8.280 nan 0.000 0.489 273 L N 0.276 121.514 121.223 0.025 0.000 2.127 273 L HA -0.252 4.090 4.340 0.004 0.000 0.211 273 L C 2.109 178.876 176.870 -0.173 0.000 1.089 273 L CA 1.613 56.392 54.840 -0.102 0.000 0.757 273 L CB -0.516 41.482 42.059 -0.103 0.000 0.899 273 L HN 0.233 nan 8.230 nan 0.000 0.434 274 K N -0.193 120.102 120.400 -0.175 0.000 2.486 274 K HA 0.042 4.364 4.320 0.004 0.000 0.194 274 K C 1.823 178.372 176.600 -0.085 0.000 1.033 274 K CA 0.634 56.819 56.287 -0.170 0.000 1.004 274 K CB 0.096 32.446 32.500 -0.250 0.000 0.798 274 K HN 0.239 nan 8.250 nan 0.000 0.495 275 A N 0.865 123.628 122.820 -0.096 0.000 2.218 275 A HA 0.130 4.452 4.320 0.004 0.000 0.209 275 A C 0.771 178.306 177.584 -0.081 0.000 1.168 275 A CA 0.100 52.111 52.037 -0.044 0.000 0.804 275 A CB 0.015 18.974 19.000 -0.068 0.000 0.834 275 A HN 0.099 nan 8.150 nan 0.000 0.482 276 I N 0.793 121.286 120.570 -0.128 0.000 2.315 276 I HA 0.296 4.468 4.170 0.004 0.000 0.291 276 I C 0.128 176.237 176.117 -0.014 0.000 1.006 276 I CA -0.705 60.546 61.300 -0.082 0.000 1.265 276 I CB 1.259 39.180 38.000 -0.132 0.000 1.387 276 I HN 0.067 nan 8.210 nan 0.000 0.475 277 R N 5.425 125.959 120.500 0.057 0.000 2.215 277 R HA 0.575 4.917 4.340 0.004 0.000 0.336 277 R C 0.506 176.878 176.300 0.119 0.000 0.996 277 R CA 0.613 56.763 56.100 0.083 0.000 0.847 277 R CB 0.518 30.891 30.300 0.121 0.000 1.127 277 R HN 0.862 nan 8.270 nan 0.000 0.465 278 G N 2.501 111.348 108.800 0.080 0.000 2.675 278 G HA2 -0.355 3.607 3.960 0.004 0.000 0.312 278 G HA3 -0.355 3.607 3.960 0.004 0.000 0.312 278 G C 0.469 175.398 174.900 0.049 0.000 1.186 278 G CA 0.508 45.663 45.100 0.091 0.000 0.965 278 G HN 0.571 nan 8.290 nan 0.000 0.548 279 S N 0.277 116.015 115.700 0.063 0.000 2.603 279 S HA 0.495 4.967 4.470 0.004 0.000 0.232 279 S C -0.531 173.773 174.600 -0.492 0.000 1.016 279 S CA 0.031 58.097 58.200 -0.223 0.000 0.976 279 S CB 0.434 63.416 63.200 -0.362 0.000 0.921 279 S HN 0.455 nan 8.310 nan 0.000 0.516 280 Y N 0.970 121.268 120.300 -0.004 0.000 2.393 280 Y HA 0.644 5.197 4.550 0.004 0.000 0.341 280 Y C -0.038 175.887 175.900 0.042 0.000 0.988 280 Y CA -1.462 56.656 58.100 0.030 0.000 1.078 280 Y CB 0.783 39.287 38.460 0.072 0.000 1.203 280 Y HN 0.037 nan 8.280 nan 0.000 0.453 281 M N 2.698 122.393 119.600 0.158 0.000 2.241 281 M HA 0.194 4.676 4.480 0.004 0.000 0.335 281 M C -0.363 176.013 176.300 0.127 0.000 1.122 281 M CA -0.247 55.098 55.300 0.075 0.000 1.164 281 M CB 0.417 33.036 32.600 0.032 0.000 1.459 281 M HN 0.644 nan 8.290 nan 0.000 0.461 282 D N 2.895 123.318 120.400 0.038 0.000 2.425 282 D HA -0.022 4.620 4.640 0.004 0.000 0.247 282 D C 0.545 176.831 176.300 -0.025 0.000 1.147 282 D CA 0.050 54.026 54.000 -0.040 0.000 0.879 282 D CB 0.305 41.082 40.800 -0.039 0.000 1.179 282 D HN 0.517 nan 8.370 nan 0.000 0.456 283 F N 2.886 122.866 119.950 0.049 0.000 2.604 283 F HA 0.068 4.596 4.527 0.003 0.000 0.298 283 F C 1.412 177.210 175.800 -0.004 0.000 1.131 283 F CA 0.014 58.031 58.000 0.028 0.000 1.457 283 F CB -0.803 38.199 39.000 0.003 0.000 1.095 283 F HN 0.194 nan 8.300 nan 0.000 0.574 284 N N 1.224 119.885 118.700 -0.065 0.000 2.381 284 N HA -0.088 4.654 4.740 0.004 0.000 0.182 284 N C 1.718 177.129 175.510 -0.165 0.000 1.025 284 N CA 1.659 54.678 53.050 -0.051 0.000 0.888 284 N CB -0.072 38.289 38.487 -0.210 0.000 0.965 284 N HN 0.512 nan 8.380 nan 0.000 0.438 285 V N -2.398 117.415 119.914 -0.168 0.000 3.319 285 V HA 0.329 4.451 4.120 0.004 0.000 0.317 285 V C 0.677 176.756 176.094 -0.024 0.000 1.411 285 V CA 0.036 62.224 62.300 -0.185 0.000 1.112 285 V CB 0.284 31.949 31.823 -0.264 0.000 1.031 285 V HN -0.126 nan 8.190 nan 0.000 0.448 286 E N 1.772 121.999 120.200 0.045 0.000 2.437 286 E HA 0.330 4.682 4.350 0.004 0.000 0.195 286 E C 1.531 178.173 176.600 0.071 0.000 1.029 286 E CA 0.541 56.985 56.400 0.074 0.000 0.948 286 E CB 0.493 30.257 29.700 0.107 0.000 1.082 286 E HN 0.770 nan 8.360 nan 0.000 0.456 287 G N 3.048 111.888 108.800 0.068 0.000 2.602 287 G HA2 -0.439 3.523 3.960 0.004 0.000 0.317 287 G HA3 -0.439 3.523 3.960 0.004 0.000 0.317 287 G C 0.908 175.853 174.900 0.074 0.000 1.327 287 G CA 1.002 46.149 45.100 0.079 0.000 0.971 287 G HN 0.482 nan 8.290 nan 0.000 0.540 288 R N 0.357 120.896 120.500 0.066 0.000 2.235 288 R HA 0.237 4.579 4.340 0.004 0.000 0.213 288 R C 2.467 178.785 176.300 0.030 0.000 1.059 288 R CA 1.707 57.829 56.100 0.036 0.000 0.997 288 R CB -0.622 29.689 30.300 0.019 0.000 0.884 288 R HN 0.869 nan 8.270 nan 0.000 0.462 289 G N 0.888 109.703 108.800 0.025 0.000 2.625 289 G HA2 -0.173 3.789 3.960 0.004 0.000 0.214 289 G HA3 -0.173 3.789 3.960 0.004 0.000 0.214 289 G C 1.264 176.202 174.900 0.063 0.000 1.132 289 G CA 0.402 45.512 45.100 0.017 0.000 0.782 289 G HN 0.230 nan 8.290 nan 0.000 0.538 290 V N 1.826 121.800 119.914 0.101 0.000 2.688 290 V HA -0.132 3.990 4.120 0.004 0.000 0.256 290 V C 2.628 178.842 176.094 0.200 0.000 1.084 290 V CA 2.424 64.817 62.300 0.154 0.000 1.103 290 V CB -0.245 31.691 31.823 0.188 0.000 0.688 290 V HN 0.496 nan 8.190 nan 0.000 0.480 291 S N -0.494 115.311 115.700 0.175 0.000 2.671 291 S HA 0.257 4.729 4.470 0.004 0.000 0.220 291 S C 0.645 175.420 174.600 0.292 0.000 0.951 291 S CA -0.424 57.919 58.200 0.238 0.000 0.932 291 S CB -0.268 62.973 63.200 0.068 0.000 0.777 291 S HN 0.639 nan 8.310 nan 0.000 0.508 292 R N 1.621 122.187 120.500 0.110 0.000 2.474 292 R HA 0.494 4.836 4.340 0.004 0.000 0.295 292 R C -3.057 172.899 176.300 -0.573 0.000 0.980 292 R CA -2.412 53.529 56.100 -0.265 0.000 0.934 292 R CB 0.538 30.738 30.300 -0.167 0.000 1.101 292 R HN 0.124 nan 8.270 nan 0.000 0.469 293 P HA -0.070 nan 4.420 nan 0.000 0.265 293 P C -0.697 176.295 177.300 -0.512 0.000 1.193 293 P CA 0.530 62.786 63.100 -1.406 0.000 0.765 293 P CB 0.412 31.261 31.700 -1.417 0.000 0.823 294 D N 0.626 120.869 120.400 -0.262 0.000 3.059 294 D HA -0.223 4.419 4.640 0.004 0.000 0.213 294 D C 1.052 177.464 176.300 0.187 0.000 1.144 294 D CA 0.547 54.606 54.000 0.099 0.000 0.975 294 D CB -1.492 39.377 40.800 0.116 0.000 1.125 294 D HN 0.292 nan 8.370 nan 0.000 0.412 295 I N 0.800 121.421 120.570 0.085 0.000 2.151 295 I HA -0.253 3.919 4.170 0.004 0.000 0.243 295 I C 2.155 178.390 176.117 0.196 0.000 1.080 295 I CA 1.631 62.998 61.300 0.112 0.000 1.339 295 I CB -0.167 37.885 38.000 0.086 0.000 1.039 295 I HN 0.236 nan 8.210 nan 0.000 0.409 296 L N 0.183 121.598 121.223 0.320 0.000 2.551 296 L HA -0.076 4.266 4.340 0.004 0.000 0.228 296 L C 0.909 177.935 176.870 0.260 0.000 1.153 296 L CA 0.140 55.193 54.840 0.355 0.000 0.851 296 L CB -1.115 41.253 42.059 0.514 0.000 0.959 296 L HN 0.297 nan 8.230 nan 0.000 0.451 297 N N 1.743 120.575 118.700 0.221 0.000 2.420 297 N HA 0.003 4.745 4.740 0.004 0.000 0.262 297 N C 0.007 175.421 175.510 -0.159 0.000 1.144 297 N CA 0.255 53.196 53.050 -0.180 0.000 0.952 297 N CB 0.792 39.223 38.487 -0.094 0.000 1.081 297 N HN 0.011 nan 8.380 nan 0.000 0.480 298 K N 3.616 123.847 120.400 -0.281 0.000 2.758 298 K HA 0.157 4.479 4.320 0.004 0.000 0.208 298 K C 0.761 177.275 176.600 -0.144 0.000 1.091 298 K CA -0.230 55.982 56.287 -0.126 0.000 1.059 298 K CB 0.452 32.914 32.500 -0.062 0.000 0.801 298 K HN 0.530 nan 8.250 nan 0.000 0.470 299 K N 0.528 120.804 120.400 -0.206 0.000 2.280 299 K HA -0.047 4.275 4.320 0.004 0.000 0.202 299 K C 1.396 177.955 176.600 -0.069 0.000 1.047 299 K CA 1.254 57.450 56.287 -0.152 0.000 0.942 299 K CB 0.103 32.508 32.500 -0.159 0.000 0.739 299 K HN 0.100 nan 8.250 nan 0.000 0.457 300 A N 0.857 123.651 122.820 -0.043 0.000 2.370 300 A HA 0.010 4.333 4.320 0.004 0.000 0.238 300 A C 1.475 179.069 177.584 0.017 0.000 1.289 300 A CA 0.116 52.146 52.037 -0.011 0.000 0.885 300 A CB -0.035 18.962 19.000 -0.006 0.000 0.961 300 A HN 0.129 nan 8.150 nan 0.000 0.499 301 E N 1.727 121.948 120.200 0.034 0.000 2.265 301 E HA -0.215 4.137 4.350 0.004 0.000 0.196 301 E C 1.888 178.533 176.600 0.075 0.000 0.996 301 E CA 1.652 58.108 56.400 0.092 0.000 0.832 301 E CB -0.297 29.483 29.700 0.133 0.000 0.756 301 E HN 0.762 nan 8.360 nan 0.000 0.491 302 K N -0.307 120.114 120.400 0.035 0.000 2.280 302 K HA -0.103 4.219 4.320 0.004 0.000 0.202 302 K C 2.200 178.805 176.600 0.008 0.000 1.047 302 K CA 1.587 57.886 56.287 0.020 0.000 0.942 302 K CB -0.355 32.150 32.500 0.008 0.000 0.739 302 K HN 0.069 nan 8.250 nan 0.000 0.457 303 K N 2.116 122.522 120.400 0.010 0.000 2.152 303 K HA -0.116 4.207 4.320 0.004 0.000 0.206 303 K C 2.048 178.642 176.600 -0.011 0.000 1.048 303 K CA 1.819 58.105 56.287 -0.002 0.000 0.933 303 K CB -0.603 31.898 32.500 0.002 0.000 0.721 303 K HN 0.490 nan 8.250 nan 0.000 0.447 304 R N -0.940 119.565 120.500 0.009 0.000 2.175 304 R HA 0.330 4.672 4.340 0.004 0.000 0.202 304 R C 2.504 178.804 176.300 0.000 0.000 1.018 304 R CA 0.505 56.606 56.100 0.001 0.000 1.029 304 R CB -0.123 30.186 30.300 0.014 0.000 0.959 304 R HN 0.289 nan 8.270 nan 0.000 0.480 305 L N 0.705 121.938 121.223 0.017 0.000 2.042 305 L HA -0.221 4.121 4.340 0.004 0.000 0.210 305 L C 2.079 178.824 176.870 -0.209 0.000 1.076 305 L CA 0.948 55.721 54.840 -0.111 0.000 0.749 305 L CB -0.399 41.648 42.059 -0.019 0.000 0.893 305 L HN 0.140 nan 8.230 nan 0.000 0.432 306 L N -0.620 120.538 121.223 -0.108 0.000 2.012 306 L HA -0.209 4.133 4.340 0.004 0.000 0.210 306 L C 2.466 179.247 176.870 -0.149 0.000 1.073 306 L CA 1.605 56.384 54.840 -0.102 0.000 0.748 306 L CB -0.789 41.239 42.059 -0.052 0.000 0.891 306 L HN -0.003 nan 8.230 nan 0.000 0.431 307 V N -0.591 119.237 119.914 -0.144 0.000 2.343 307 V HA -0.277 3.845 4.120 0.004 0.000 0.247 307 V C 2.701 178.653 176.094 -0.238 0.000 1.051 307 V CA 1.462 63.669 62.300 -0.155 0.000 1.036 307 V CB -1.289 30.449 31.823 -0.141 0.000 0.654 307 V HN 0.513 nan 8.190 nan 0.000 0.451 308 A N -0.175 122.418 122.820 -0.377 0.000 1.908 308 A HA -0.296 4.026 4.320 0.004 0.000 0.218 308 A C 2.373 179.450 177.584 -0.844 0.000 1.181 308 A CA 2.297 53.919 52.037 -0.692 0.000 0.627 308 A CB -0.520 17.660 19.000 -1.367 0.000 0.818 308 A HN 0.518 nan 8.150 nan 0.000 0.445 309 K N -1.060 118.882 120.400 -0.764 0.000 2.148 309 K HA -0.017 4.305 4.320 0.004 0.000 0.204 309 K C 1.963 178.511 176.600 -0.087 0.000 1.050 309 K CA 1.329 57.405 56.287 -0.352 0.000 0.942 309 K CB -0.205 32.227 32.500 -0.114 0.000 0.724 309 K HN 0.522 nan 8.250 nan 0.000 0.446 310 M N 0.157 119.692 119.600 -0.108 0.000 2.319 310 M HA -0.051 4.431 4.480 0.004 0.000 0.265 310 M C 1.576 177.869 176.300 -0.011 0.000 1.068 310 M CA 1.184 56.462 55.300 -0.037 0.000 1.118 310 M CB 0.186 32.760 32.600 -0.043 0.000 1.395 310 M HN 0.141 nan 8.290 nan 0.000 0.435 311 I N -1.674 118.879 120.570 -0.028 0.000 3.854 311 I HA 0.020 4.192 4.170 0.004 0.000 0.312 311 I C 0.133 176.310 176.117 0.101 0.000 1.273 311 I CA 0.205 61.514 61.300 0.015 0.000 1.298 311 I CB 0.280 38.263 38.000 -0.030 0.000 1.071 311 I HN 0.009 nan 8.210 nan 0.000 0.428 312 D N 0.624 121.136 120.400 0.186 0.000 2.441 312 D HA 0.241 4.883 4.640 0.004 0.000 0.287 312 D C 0.784 177.321 176.300 0.395 0.000 1.198 312 D CA -0.300 53.919 54.000 0.365 0.000 0.894 312 D CB 0.791 41.979 40.800 0.646 0.000 1.070 312 D HN -0.148 nan 8.370 nan 0.000 0.499 313 L N 1.981 123.332 121.223 0.213 0.000 2.261 313 L HA -0.074 4.268 4.340 0.004 0.000 0.216 313 L C 2.199 179.119 176.870 0.083 0.000 1.114 313 L CA 1.302 56.232 54.840 0.150 0.000 0.777 313 L CB -0.478 41.631 42.059 0.083 0.000 0.910 313 L HN 0.321 nan 8.230 nan 0.000 0.440 314 K N -0.695 119.722 120.400 0.028 0.000 2.103 314 K HA -0.144 4.178 4.320 0.004 0.000 0.207 314 K C 0.464 176.780 176.600 -0.474 0.000 1.048 314 K CA 1.437 57.577 56.287 -0.244 0.000 0.930 314 K CB -0.241 32.035 32.500 -0.374 0.000 0.716 314 K HN 0.477 nan 8.250 nan 0.000 0.444 315 H N -0.522 118.510 119.070 -0.063 0.000 2.502 315 H HA 0.173 4.731 4.556 0.003 0.000 0.268 315 H C 0.706 175.850 175.328 -0.306 0.000 1.177 315 H CA -0.245 55.613 56.048 -0.317 0.000 0.961 315 H CB 0.473 29.825 29.762 -0.682 0.000 1.737 315 H HN 0.025 nan 8.280 nan 0.000 0.569 316 T N -0.507 114.097 114.554 0.083 0.000 2.665 316 T HA -0.259 4.093 4.350 0.004 0.000 0.268 316 T C 1.909 176.679 174.700 0.117 0.000 1.035 316 T CA 1.764 63.992 62.100 0.213 0.000 1.151 316 T CB 0.157 69.107 68.868 0.137 0.000 0.862 316 T HN 0.599 nan 8.240 nan 0.000 0.438 317 E N 0.883 121.090 120.200 0.012 0.000 2.085 317 E HA -0.196 4.156 4.350 0.004 0.000 0.194 317 E C 2.202 178.776 176.600 -0.043 0.000 0.994 317 E CA 1.166 57.562 56.400 -0.007 0.000 0.801 317 E CB -0.013 29.663 29.700 -0.041 0.000 0.743 317 E HN 0.591 nan 8.360 nan 0.000 0.453 318 E N -0.396 119.711 120.200 -0.154 0.000 2.072 318 E HA -0.183 4.169 4.350 0.004 0.000 0.191 318 E C 1.856 178.372 176.600 -0.140 0.000 0.985 318 E CA 1.179 57.431 56.400 -0.246 0.000 0.801 318 E CB -0.218 29.205 29.700 -0.461 0.000 0.750 318 E HN 0.463 nan 8.360 nan 0.000 0.452 319 W N 0.924 122.195 121.300 -0.048 0.000 2.335 319 W HA -0.214 4.448 4.660 0.004 0.000 0.311 319 W C 2.642 179.137 176.519 -0.039 0.000 1.213 319 W CA 0.479 57.785 57.345 -0.066 0.000 1.274 319 W CB -0.189 29.255 29.460 -0.027 0.000 1.148 319 W HN 0.113 nan 8.180 nan 0.000 0.498 320 A N 0.620 123.576 122.820 0.227 0.000 1.883 320 A HA -0.241 4.081 4.320 0.004 0.000 0.217 320 A C 1.642 179.300 177.584 0.124 0.000 1.186 320 A CA 2.196 54.319 52.037 0.144 0.000 0.624 320 A CB -0.940 18.129 19.000 0.115 0.000 0.822 320 A HN 0.183 nan 8.150 nan 0.000 0.444 321 D N 0.200 120.664 120.400 0.106 0.000 2.092 321 D HA -0.108 4.534 4.640 0.004 0.000 0.193 321 D C 2.267 178.633 176.300 0.109 0.000 0.994 321 D CA 1.724 55.802 54.000 0.131 0.000 0.828 321 D CB -0.618 40.186 40.800 0.007 0.000 0.963 321 D HN 0.426 nan 8.370 nan 0.000 0.450 322 A N 0.802 123.655 122.820 0.055 0.000 1.908 322 A HA -0.163 4.159 4.320 0.004 0.000 0.218 322 A C 2.429 180.045 177.584 0.053 0.000 1.181 322 A CA 0.990 53.049 52.037 0.036 0.000 0.627 322 A CB -0.783 18.229 19.000 0.020 0.000 0.818 322 A HN 0.202 nan 8.150 nan 0.000 0.445 323 I N -0.379 120.234 120.570 0.071 0.000 2.163 323 I HA -0.316 3.857 4.170 0.004 0.000 0.243 323 I C 3.013 179.149 176.117 0.031 0.000 1.085 323 I CA 1.114 62.444 61.300 0.049 0.000 1.347 323 I CB -0.354 37.678 38.000 0.053 0.000 1.044 323 I HN 0.383 nan 8.210 nan 0.000 0.408 324 A N 0.812 123.658 122.820 0.044 0.000 1.883 324 A HA -0.231 4.091 4.320 0.004 0.000 0.217 324 A C 2.393 179.978 177.584 0.001 0.000 1.186 324 A CA 1.699 53.739 52.037 0.005 0.000 0.624 324 A CB -0.588 18.413 19.000 0.003 0.000 0.822 324 A HN 0.334 nan 8.150 nan 0.000 0.444 325 R N -0.842 119.689 120.500 0.053 0.000 2.062 325 R HA -0.083 4.259 4.340 0.004 0.000 0.229 325 R C 2.595 178.901 176.300 0.009 0.000 1.128 325 R CA 1.897 58.025 56.100 0.045 0.000 0.960 325 R CB -0.843 29.499 30.300 0.070 0.000 0.855 325 R HN 0.760 nan 8.270 nan 0.000 0.432 326 T N -0.987 113.567 114.554 0.000 0.000 2.746 326 T HA -0.154 4.198 4.350 0.004 0.000 0.267 326 T C 1.554 176.227 174.700 -0.044 0.000 1.039 326 T CA 1.624 63.705 62.100 -0.030 0.000 1.142 326 T CB -0.228 68.630 68.868 -0.016 0.000 0.866 326 T HN 0.027 nan 8.240 nan 0.000 0.444 327 D N 0.915 121.299 120.400 -0.026 0.000 2.340 327 D HA 0.124 4.766 4.640 0.004 0.000 0.220 327 D C 0.423 176.703 176.300 -0.033 0.000 1.039 327 D CA 0.243 54.225 54.000 -0.031 0.000 0.866 327 D CB -0.646 40.142 40.800 -0.019 0.000 0.913 327 D HN 0.349 nan 8.370 nan 0.000 0.523 328 S N -0.464 115.217 115.700 -0.031 0.000 3.436 328 S HA -0.202 4.270 4.470 0.004 0.000 0.393 328 S C 0.976 175.546 174.600 -0.051 0.000 0.914 328 S CA 0.878 59.058 58.200 -0.032 0.000 1.317 328 S CB -1.519 61.671 63.200 -0.017 0.000 0.920 328 S HN 0.499 nan 8.310 nan 0.000 0.564 329 T N -1.552 112.955 114.554 -0.079 0.000 3.054 329 T HA 0.511 4.863 4.350 0.004 0.000 0.255 329 T C 0.550 175.146 174.700 -0.173 0.000 1.035 329 T CA 0.383 62.421 62.100 -0.103 0.000 0.941 329 T CB 0.329 69.136 68.868 -0.100 0.000 1.026 329 T HN 1.334 nan 8.240 nan 0.000 0.533 330 V N -2.758 117.044 119.914 -0.186 0.000 3.206 330 V HA 0.958 5.080 4.120 0.004 0.000 0.305 330 V C -0.262 175.774 176.094 -0.096 0.000 1.257 330 V CA -1.678 60.464 62.300 -0.263 0.000 1.057 330 V CB 1.081 32.506 31.823 -0.663 0.000 1.075 330 V HN 0.310 nan 8.190 nan 0.000 0.443 331 A N 0.659 123.456 122.820 -0.038 0.000 2.366 331 A HA 0.765 5.087 4.320 0.004 0.000 0.249 331 A C 1.696 179.326 177.584 0.075 0.000 1.084 331 A CA 0.299 52.354 52.037 0.030 0.000 0.794 331 A CB 0.398 19.425 19.000 0.045 0.000 1.034 331 A HN 2.355 nan 8.150 nan 0.000 0.491 332 A N 1.341 124.202 122.820 0.069 0.000 1.927 332 A HA -0.034 4.288 4.320 0.004 0.000 0.220 332 A C 1.966 179.597 177.584 0.078 0.000 1.185 332 A CA 2.297 54.380 52.037 0.077 0.000 0.639 332 A CB -1.152 17.896 19.000 0.080 0.000 0.820 332 A HN 1.619 nan 8.150 nan 0.000 0.451 333 G N -2.649 106.196 108.800 0.075 0.000 3.124 333 G HA2 0.208 4.170 3.960 0.004 0.000 0.212 333 G HA3 0.208 4.170 3.960 0.004 0.000 0.212 333 G C 0.258 175.193 174.900 0.058 0.000 1.181 333 G CA -0.161 44.967 45.100 0.046 0.000 0.803 333 G HN 0.444 nan 8.290 nan 0.000 0.529 334 Y N 1.878 122.163 120.300 -0.026 0.000 2.729 334 Y HA 0.067 4.619 4.550 0.003 0.000 0.331 334 Y C 1.324 177.195 175.900 -0.048 0.000 1.208 334 Y CA -0.061 58.021 58.100 -0.031 0.000 1.521 334 Y CB 0.177 38.622 38.460 -0.024 0.000 1.233 334 Y HN 0.358 nan 8.280 nan 0.000 0.539 335 K N 4.217 124.257 120.400 -0.600 0.000 2.960 335 K HA -0.210 4.112 4.320 0.004 0.000 0.259 335 K C -0.674 175.751 176.600 -0.291 0.000 1.025 335 K CA 0.473 56.449 56.287 -0.518 0.000 0.756 335 K CB -1.287 30.775 32.500 -0.729 0.000 1.221 335 K HN 0.423 nan 8.250 nan 0.000 0.483 336 I N 2.428 122.875 120.570 -0.205 0.000 2.322 336 I HA 0.080 4.252 4.170 0.004 0.000 0.292 336 I C 1.052 177.068 176.117 -0.167 0.000 1.060 336 I CA 0.125 61.320 61.300 -0.175 0.000 1.309 336 I CB 0.747 38.663 38.000 -0.141 0.000 1.415 336 I HN 0.047 nan 8.210 nan 0.000 0.492 337 E N 7.870 127.970 120.200 -0.168 0.000 2.345 337 E HA 0.351 4.703 4.350 0.004 0.000 0.259 337 E C -2.190 174.327 176.600 -0.139 0.000 1.117 337 E CA -1.862 54.454 56.400 -0.140 0.000 0.913 337 E CB 0.340 29.966 29.700 -0.122 0.000 1.057 337 E HN 0.251 nan 8.360 nan 0.000 0.432 338 P HA 0.047 nan 4.420 nan 0.000 0.268 338 P C -1.075 176.142 177.300 -0.139 0.000 1.204 338 P CA 0.621 63.594 63.100 -0.212 0.000 0.768 338 P CB 0.115 31.675 31.700 -0.233 0.000 0.842 339 Y N 2.313 122.398 120.300 -0.359 0.000 2.592 339 Y HA 0.578 5.131 4.550 0.004 0.000 0.334 339 Y C -1.522 174.224 175.900 -0.256 0.000 1.136 339 Y CA -0.829 57.104 58.100 -0.278 0.000 1.042 339 Y CB 1.775 40.090 38.460 -0.243 0.000 1.325 339 Y HN 0.485 nan 8.280 nan 0.000 0.457 340 H N 2.659 121.047 119.070 -1.136 0.000 3.086 340 H HA 0.493 5.052 4.556 0.004 0.000 0.353 340 H C -2.220 172.593 175.328 -0.858 0.000 1.134 340 H CA -0.518 55.063 56.048 -0.778 0.000 1.248 340 H CB 1.318 30.806 29.762 -0.457 0.000 1.878 340 H HN 0.787 nan 8.280 nan 0.000 0.527 341 H N 2.555 121.029 119.070 -0.994 0.000 3.128 341 H HA 0.270 4.828 4.556 0.004 0.000 0.336 341 H C -1.598 173.298 175.328 -0.719 0.000 1.026 341 H CA -0.666 54.941 56.048 -0.734 0.000 1.376 341 H CB 1.465 30.814 29.762 -0.690 0.000 1.882 341 H HN 0.599 nan 8.280 nan 0.000 0.479 342 Q N 4.872 124.145 119.800 -0.877 0.000 2.303 342 Q HA 0.315 4.657 4.340 0.004 0.000 0.257 342 Q C -1.494 174.088 176.000 -0.696 0.000 0.941 342 Q CA -0.424 55.036 55.803 -0.571 0.000 0.931 342 Q CB 0.284 28.911 28.738 -0.185 0.000 1.215 342 Q HN 0.506 nan 8.270 nan 0.000 0.437 343 F N 5.215 124.940 119.950 -0.374 0.000 2.439 343 F HA 0.175 4.704 4.527 0.003 0.000 0.356 343 F C 0.495 176.198 175.800 -0.161 0.000 1.161 343 F CA -0.557 57.259 58.000 -0.306 0.000 1.151 343 F CB 0.115 39.072 39.000 -0.071 0.000 1.222 343 F HN 0.778 nan 8.300 nan 0.000 0.558 344 W N 1.544 122.887 121.300 0.071 0.000 2.374 344 W HA -0.110 4.552 4.660 0.003 0.000 0.288 344 W C 0.938 177.514 176.519 0.095 0.000 1.218 344 W CA 1.258 58.641 57.345 0.063 0.000 1.245 344 W CB -0.979 28.502 29.460 0.035 0.000 1.126 344 W HN 0.332 nan 8.180 nan 0.000 0.545 345 N N 0.251 118.808 118.700 -0.239 0.000 2.290 345 N HA 0.041 4.783 4.740 0.004 0.000 0.179 345 N C 2.057 177.554 175.510 -0.022 0.000 1.016 345 N CA 1.235 54.237 53.050 -0.080 0.000 0.871 345 N CB -0.601 37.782 38.487 -0.174 0.000 0.987 345 N HN 0.320 nan 8.380 nan 0.000 0.431 346 G N -0.205 108.597 108.800 0.002 0.000 2.985 346 G HA2 -0.061 3.901 3.960 0.004 0.000 0.209 346 G HA3 -0.061 3.901 3.960 0.004 0.000 0.209 346 G C -0.339 174.609 174.900 0.081 0.000 1.165 346 G CA -0.144 44.968 45.100 0.019 0.000 0.776 346 G HN 0.082 nan 8.290 nan 0.000 0.541 347 D N -1.435 119.042 120.400 0.129 0.000 2.697 347 D HA -0.194 4.449 4.640 0.004 0.000 0.235 347 D C -0.730 175.676 176.300 0.176 0.000 1.167 347 D CA 1.108 55.190 54.000 0.136 0.000 0.656 347 D CB -1.076 39.780 40.800 0.094 0.000 1.025 347 D HN 0.481 nan 8.370 nan 0.000 0.419 348 Y N -0.976 119.361 120.300 0.063 0.000 2.513 348 Y HA 0.520 5.072 4.550 0.004 0.000 0.340 348 Y C -1.777 174.228 175.900 0.175 0.000 1.055 348 Y CA -1.086 57.042 58.100 0.048 0.000 1.020 348 Y CB 1.749 40.178 38.460 -0.053 0.000 1.301 348 Y HN -0.114 nan 8.280 nan 0.000 0.453 349 V N 6.538 126.194 119.914 -0.430 0.000 2.623 349 V HA 0.545 4.667 4.120 0.004 0.000 0.304 349 V C -1.542 174.124 176.094 -0.714 0.000 1.054 349 V CA -0.285 61.689 62.300 -0.542 0.000 0.882 349 V CB 1.929 33.511 31.823 -0.401 0.000 1.002 349 V HN 0.919 nan 8.190 nan 0.000 0.424 350 Q N 4.096 123.505 119.800 -0.652 0.000 2.274 350 Q HA 0.554 4.896 4.340 0.004 0.000 0.260 350 Q C -1.490 174.260 176.000 -0.416 0.000 0.974 350 Q CA -0.653 54.912 55.803 -0.396 0.000 0.876 350 Q CB 2.316 30.975 28.738 -0.132 0.000 1.297 350 Q HN 0.840 nan 8.270 nan 0.000 0.446 351 H N 1.679 120.600 119.070 -0.248 0.000 3.078 351 H HA 0.400 4.959 4.556 0.004 0.000 0.319 351 H C -1.911 173.397 175.328 -0.032 0.000 0.995 351 H CA -0.471 55.495 56.048 -0.135 0.000 1.417 351 H CB 0.483 30.268 29.762 0.038 0.000 1.598 351 H HN 0.370 nan 8.280 nan 0.000 0.515 352 L N 5.043 126.076 121.223 -0.317 0.000 2.322 352 L HA 0.612 4.954 4.340 0.004 0.000 0.281 352 L C -0.295 176.280 176.870 -0.492 0.000 1.014 352 L CA -0.520 54.131 54.840 -0.316 0.000 0.815 352 L CB 1.214 43.195 42.059 -0.129 0.000 1.247 352 L HN 0.545 nan 8.230 nan 0.000 0.421 353 R N 2.881 123.030 120.500 -0.585 0.000 2.808 353 R HA 0.447 4.789 4.340 0.004 0.000 0.272 353 R C -2.001 174.110 176.300 -0.314 0.000 0.995 353 R CA -2.145 53.648 56.100 -0.511 0.000 0.917 353 R CB 1.166 31.024 30.300 -0.737 0.000 1.217 353 R HN 0.156 nan 8.270 nan 0.000 0.471 354 P HA -0.144 nan 4.420 nan 0.000 0.216 354 P C 0.627 177.911 177.300 -0.028 0.000 1.150 354 P CA 1.742 64.789 63.100 -0.087 0.000 0.843 354 P CB 0.336 32.004 31.700 -0.054 0.000 0.787 355 A N -3.051 119.783 122.820 0.024 0.000 2.275 355 A HA 0.256 4.578 4.320 0.004 0.000 0.212 355 A C 0.388 178.122 177.584 0.251 0.000 1.201 355 A CA 0.296 52.415 52.037 0.137 0.000 0.843 355 A CB -0.657 18.458 19.000 0.191 0.000 0.873 355 A HN 0.363 nan 8.150 nan 0.000 0.492 356 Y N -4.840 115.498 120.300 0.063 0.000 2.852 356 Y HA 0.648 5.200 4.550 0.004 0.000 0.350 356 Y C -0.998 174.976 175.900 0.123 0.000 1.272 356 Y CA -1.156 57.006 58.100 0.103 0.000 1.086 356 Y CB 0.163 38.709 38.460 0.144 0.000 1.408 356 Y HN -0.179 nan 8.280 nan 0.000 0.447 357 S N 1.185 117.081 115.700 0.328 0.000 2.548 357 S HA 0.659 5.131 4.470 0.004 0.000 0.276 357 S C -2.182 172.762 174.600 0.573 0.000 1.129 357 S CA -0.619 57.742 58.200 0.268 0.000 0.931 357 S CB 1.482 64.766 63.200 0.140 0.000 1.068 357 S HN 0.725 nan 8.310 nan 0.000 0.480 358 F N 3.916 124.128 119.950 0.437 0.000 2.902 358 F HA 0.462 4.991 4.527 0.004 0.000 0.368 358 F C -1.055 174.935 175.800 0.317 0.000 1.202 358 F CA -0.555 57.701 58.000 0.427 0.000 1.109 358 F CB 0.719 40.062 39.000 0.573 0.000 1.418 358 F HN 0.446 nan 8.300 nan 0.000 0.527 359 N N 4.553 123.385 118.700 0.220 0.000 2.361 359 N HA 0.575 5.317 4.740 0.004 0.000 0.302 359 N C -1.285 174.211 175.510 -0.023 0.000 1.074 359 N CA -0.567 52.532 53.050 0.082 0.000 0.850 359 N CB 2.742 41.243 38.487 0.024 0.000 1.228 359 N HN 0.223 nan 8.380 nan 0.000 0.491 360 V N 1.243 121.115 119.914 -0.071 0.000 2.487 360 V HA 0.429 4.552 4.120 0.004 0.000 0.298 360 V C 0.271 176.319 176.094 -0.077 0.000 1.028 360 V CA -0.875 61.289 62.300 -0.226 0.000 0.860 360 V CB 1.993 33.418 31.823 -0.663 0.000 0.991 360 V HN 0.553 nan 8.190 nan 0.000 0.427 361 R N 4.514 124.989 120.500 -0.042 0.000 2.346 361 R HA 0.805 5.147 4.340 0.004 0.000 0.311 361 R C -0.729 175.497 176.300 -0.124 0.000 0.983 361 R CA -0.314 55.804 56.100 0.029 0.000 0.880 361 R CB 1.121 31.426 30.300 0.008 0.000 1.100 361 R HN 0.777 nan 8.270 nan 0.000 0.453 362 M N 2.371 121.897 119.600 -0.123 0.000 2.708 362 M HA 0.602 5.084 4.480 0.004 0.000 0.280 362 M C -1.226 174.948 176.300 -0.211 0.000 1.095 362 M CA -1.119 53.990 55.300 -0.317 0.000 0.822 362 M CB 1.989 34.471 32.600 -0.197 0.000 1.698 362 M HN 0.384 nan 8.290 nan 0.000 0.475 363 V N -0.238 119.556 119.914 -0.200 0.000 3.264 363 V HA 0.842 4.964 4.120 0.004 0.000 0.294 363 V C -1.752 174.476 176.094 0.224 0.000 1.429 363 V CA 0.003 62.318 62.300 0.026 0.000 1.053 363 V CB 2.498 34.329 31.823 0.014 0.000 1.128 363 V HN 1.081 nan 8.190 nan 0.000 0.452 364 S N 2.651 118.464 115.700 0.187 0.000 2.703 364 S HA 0.483 4.955 4.470 0.004 0.000 0.273 364 S C 0.119 174.806 174.600 0.144 0.000 1.178 364 S CA -0.328 57.998 58.200 0.211 0.000 0.838 364 S CB 1.676 64.993 63.200 0.194 0.000 1.178 364 S HN 0.736 nan 8.310 nan 0.000 0.494 365 K N 0.210 120.690 120.400 0.133 0.000 2.442 365 K HA 0.067 4.389 4.320 0.004 0.000 0.198 365 K C 1.625 178.271 176.600 0.075 0.000 1.044 365 K CA 0.768 57.117 56.287 0.103 0.000 0.948 365 K CB -0.194 32.366 32.500 0.099 0.000 0.762 365 K HN 0.416 nan 8.250 nan 0.000 0.472 366 R N 0.366 120.907 120.500 0.069 0.000 2.300 366 R HA 0.006 4.348 4.340 0.004 0.000 0.199 366 R C 0.861 177.163 176.300 0.003 0.000 0.920 366 R CA 0.659 56.775 56.100 0.027 0.000 1.046 366 R CB 0.373 30.691 30.300 0.030 0.000 0.984 366 R HN 0.202 nan 8.270 nan 0.000 0.493 367 T N -2.383 112.189 114.554 0.030 0.000 2.742 367 T HA 0.490 4.842 4.350 0.004 0.000 0.282 367 T C -0.380 174.336 174.700 0.026 0.000 1.025 367 T CA -1.067 61.041 62.100 0.014 0.000 1.020 367 T CB 2.231 71.109 68.868 0.017 0.000 1.317 367 T HN -0.179 nan 8.240 nan 0.000 0.538 368 R N 0.395 120.905 120.500 0.016 0.000 2.711 368 R HA 0.535 4.877 4.340 0.004 0.000 0.284 368 R C -0.016 176.291 176.300 0.012 0.000 0.968 368 R CA -0.811 55.305 56.100 0.027 0.000 0.924 368 R CB 2.108 32.433 30.300 0.041 0.000 1.162 368 R HN 0.630 nan 8.270 nan 0.000 0.465 369 R N 0.189 120.689 120.500 0.000 0.000 2.707 369 R HA 0.082 4.424 4.340 0.004 0.000 0.270 369 R C 0.405 176.692 176.300 -0.022 0.000 1.083 369 R CA -0.137 55.939 56.100 -0.040 0.000 1.182 369 R CB 0.422 30.659 30.300 -0.105 0.000 1.084 369 R HN 0.437 nan 8.270 nan 0.000 0.528 370 S N 1.127 116.809 115.700 -0.031 0.000 2.575 370 S HA -0.067 4.405 4.470 0.004 0.000 0.295 370 S C -0.095 174.495 174.600 -0.018 0.000 1.267 370 S CA -0.341 57.856 58.200 -0.005 0.000 1.074 370 S CB 0.063 63.266 63.200 0.006 0.000 0.829 370 S HN 0.482 nan 8.310 nan 0.000 0.497 371 E N 3.094 123.308 120.200 0.023 0.000 2.349 371 E HA 0.476 4.828 4.350 0.004 0.000 0.265 371 E C -0.451 176.089 176.600 -0.101 0.000 1.064 371 E CA -0.795 55.606 56.400 0.002 0.000 0.886 371 E CB 1.094 30.885 29.700 0.151 0.000 1.036 371 E HN 0.340 nan 8.360 nan 0.000 0.413 372 S N 1.309 116.877 115.700 -0.221 0.000 2.501 372 S HA 0.772 5.244 4.470 0.004 0.000 0.301 372 S C -0.609 173.637 174.600 -0.590 0.000 1.096 372 S CA 0.094 58.103 58.200 -0.318 0.000 1.063 372 S CB 1.206 64.231 63.200 -0.291 0.000 1.042 372 S HN 0.826 nan 8.310 nan 0.000 0.494 373 G N 2.503 110.927 108.800 -0.627 0.000 2.655 373 G HA2 0.419 4.381 3.960 0.004 0.000 0.296 373 G HA3 0.419 4.381 3.960 0.004 0.000 0.296 373 G C -1.044 173.563 174.900 -0.488 0.000 1.485 373 G CA -0.845 43.603 45.100 -1.085 0.000 0.869 373 G HN 0.732 nan 8.290 nan 0.000 0.540 374 N N 0.669 119.207 118.700 -0.272 0.000 2.725 374 N HA -0.185 4.557 4.740 0.004 0.000 0.251 374 N C 0.859 176.320 175.510 -0.081 0.000 1.031 374 N CA 1.456 54.494 53.050 -0.020 0.000 0.720 374 N CB -0.713 37.848 38.487 0.124 0.000 0.930 374 N HN 0.997 nan 8.380 nan 0.000 0.543 375 K N -2.790 117.523 120.400 -0.144 0.000 3.349 375 K HA -0.273 4.049 4.320 0.004 0.000 0.310 375 K C -0.353 176.135 176.600 -0.186 0.000 1.267 375 K CA 1.466 57.655 56.287 -0.162 0.000 0.920 375 K CB -1.043 31.385 32.500 -0.121 0.000 1.240 375 K HN 0.617 nan 8.250 nan 0.000 0.453 376 E N 0.835 120.927 120.200 -0.180 0.000 2.227 376 E HA 0.203 4.555 4.350 0.004 0.000 0.268 376 E C 0.206 176.684 176.600 -0.202 0.000 0.990 376 E CA -1.008 55.301 56.400 -0.151 0.000 0.856 376 E CB 0.743 30.392 29.700 -0.085 0.000 1.159 376 E HN 0.146 nan 8.360 nan 0.000 0.401 377 N N 1.153 119.739 118.700 -0.190 0.000 2.707 377 N HA -0.219 4.524 4.740 0.004 0.000 0.253 377 N C 0.124 175.419 175.510 -0.358 0.000 0.998 377 N CA 0.256 53.153 53.050 -0.254 0.000 0.751 377 N CB -1.028 37.370 38.487 -0.148 0.000 0.920 377 N HN 0.560 nan 8.380 nan 0.000 0.539 378 L N -0.819 120.157 121.223 -0.411 0.000 2.191 378 L HA -0.130 4.212 4.340 0.004 0.000 0.212 378 L C 1.678 178.255 176.870 -0.489 0.000 1.103 378 L CA 1.032 55.625 54.840 -0.412 0.000 0.769 378 L CB -0.169 41.654 42.059 -0.394 0.000 0.908 378 L HN 0.377 nan 8.230 nan 0.000 0.438 379 L N -0.979 119.800 121.223 -0.740 0.000 2.857 379 L HA 0.238 4.580 4.340 0.004 0.000 0.249 379 L C 1.723 178.243 176.870 -0.583 0.000 1.172 379 L CA -0.150 54.219 54.840 -0.786 0.000 0.980 379 L CB -0.013 41.284 42.059 -1.269 0.000 1.299 379 L HN 0.104 nan 8.230 nan 0.000 0.535 380 G N 0.059 108.592 108.800 -0.446 0.000 3.295 380 G HA2 -0.090 3.872 3.960 0.004 0.000 0.231 380 G HA3 -0.090 3.872 3.960 0.004 0.000 0.231 380 G C 1.376 176.204 174.900 -0.120 0.000 1.277 380 G CA -0.274 44.769 45.100 -0.096 0.000 1.013 380 G HN 0.255 nan 8.290 nan 0.000 0.509 381 R N -0.635 119.700 120.500 -0.274 0.000 2.200 381 R HA -0.104 4.239 4.340 0.004 0.000 0.234 381 R C 0.513 176.394 176.300 -0.699 0.000 1.127 381 R CA 1.115 56.897 56.100 -0.529 0.000 0.989 381 R CB -0.074 29.764 30.300 -0.771 0.000 0.869 381 R HN 0.579 nan 8.270 nan 0.000 0.459 382 Y N -1.290 119.045 120.300 0.058 0.000 2.641 382 Y HA 0.196 4.748 4.550 0.004 0.000 0.248 382 Y C 1.117 177.029 175.900 0.020 0.000 1.170 382 Y CA -0.509 57.614 58.100 0.039 0.000 1.201 382 Y CB 0.581 39.092 38.460 0.085 0.000 1.232 382 Y HN -0.073 nan 8.280 nan 0.000 0.537 383 L N -0.682 120.609 121.223 0.113 0.000 2.353 383 L HA -0.164 4.178 4.340 0.004 0.000 0.220 383 L C 1.532 178.443 176.870 0.067 0.000 1.133 383 L CA 1.200 56.102 54.840 0.103 0.000 0.798 383 L CB -0.102 42.038 42.059 0.135 0.000 0.922 383 L HN 0.189 nan 8.230 nan 0.000 0.445 384 S N -1.786 113.924 115.700 0.017 0.000 2.524 384 S HA 0.034 4.506 4.470 0.004 0.000 0.215 384 S C 0.484 175.016 174.600 -0.114 0.000 0.986 384 S CA -0.147 58.023 58.200 -0.050 0.000 0.911 384 S CB 0.127 63.280 63.200 -0.078 0.000 0.805 384 S HN 0.293 nan 8.310 nan 0.000 0.501 385 D N 2.523 122.942 120.400 0.032 0.000 3.032 385 D HA 0.304 4.946 4.640 0.004 0.000 0.241 385 D C 0.897 177.321 176.300 0.206 0.000 1.196 385 D CA 0.150 54.245 54.000 0.159 0.000 0.927 385 D CB -0.428 40.598 40.800 0.376 0.000 1.129 385 D HN 0.394 nan 8.370 nan 0.000 0.458 386 G N 0.736 109.521 108.800 -0.025 0.000 2.341 386 G HA2 -0.116 3.846 3.960 0.004 0.000 0.278 386 G HA3 -0.116 3.846 3.960 0.004 0.000 0.278 386 G C 0.315 175.292 174.900 0.128 0.000 1.111 386 G CA -0.198 44.976 45.100 0.124 0.000 0.982 386 G HN 0.587 nan 8.290 nan 0.000 0.502 387 A N 0.953 123.792 122.820 0.032 0.000 2.354 387 A HA 0.752 5.074 4.320 0.004 0.000 0.281 387 A C 0.997 178.562 177.584 -0.032 0.000 1.174 387 A CA 0.721 52.807 52.037 0.082 0.000 0.828 387 A CB 0.305 19.426 19.000 0.202 0.000 1.099 387 A HN 1.870 nan 8.150 nan 0.000 0.516 388 T N 0.845 115.388 114.554 -0.019 0.000 2.762 388 T HA 0.368 4.720 4.350 0.004 0.000 0.303 388 T C -0.247 174.281 174.700 -0.286 0.000 0.977 388 T CA -0.657 61.302 62.100 -0.235 0.000 0.961 388 T CB 0.036 68.793 68.868 -0.185 0.000 0.944 388 T HN 0.609 nan 8.240 nan 0.000 0.481 389 N N 4.191 122.621 118.700 -0.451 0.000 2.437 389 N HA 0.351 5.093 4.740 0.004 0.000 0.243 389 N C -0.770 174.651 175.510 -0.148 0.000 1.041 389 N CA -0.697 52.059 53.050 -0.490 0.000 0.940 389 N CB 0.231 38.241 38.487 -0.795 0.000 1.133 389 N HN 0.685 nan 8.380 nan 0.000 0.506 390 I N 2.904 123.581 120.570 0.178 0.000 2.359 390 I HA 0.232 4.404 4.170 0.004 0.000 0.284 390 I C -0.364 175.922 176.117 0.280 0.000 1.018 390 I CA -0.575 60.833 61.300 0.180 0.000 1.173 390 I CB 1.176 39.270 38.000 0.156 0.000 1.326 390 I HN 0.422 nan 8.210 nan 0.000 0.462 391 Q N 5.047 125.002 119.800 0.258 0.000 2.340 391 Q HA 0.484 4.826 4.340 0.004 0.000 0.268 391 Q C -0.430 175.691 176.000 0.203 0.000 1.031 391 Q CA -0.641 55.281 55.803 0.199 0.000 0.804 391 Q CB 3.046 31.902 28.738 0.197 0.000 1.286 391 Q HN 0.548 nan 8.270 nan 0.000 0.448 392 L N 0.953 122.260 121.223 0.140 0.000 2.614 392 L HA 0.237 4.579 4.340 0.004 0.000 0.185 392 L C 1.842 178.767 176.870 0.091 0.000 1.098 392 L CA 0.766 55.690 54.840 0.139 0.000 0.852 392 L CB -0.246 41.876 42.059 0.104 0.000 1.213 392 L HN 0.453 nan 8.230 nan 0.000 0.491 393 R N -0.556 119.974 120.500 0.050 0.000 2.062 393 R HA 0.230 4.572 4.340 0.004 0.000 0.226 393 R C 1.352 177.682 176.300 0.049 0.000 1.125 393 R CA 1.237 57.355 56.100 0.032 0.000 0.966 393 R CB -0.175 30.119 30.300 -0.010 0.000 0.861 393 R HN 0.514 nan 8.270 nan 0.000 0.433 394 G N -0.654 108.160 108.800 0.024 0.000 3.753 394 G HA2 -0.151 3.811 3.960 0.004 0.000 0.196 394 G HA3 -0.151 3.811 3.960 0.004 0.000 0.196 394 G C -1.888 172.904 174.900 -0.179 0.000 1.538 394 G CA -0.186 44.951 45.100 0.063 0.000 1.040 394 G HN 0.230 nan 8.290 nan 0.000 0.427 395 P HA 0.318 nan 4.420 nan 0.000 0.253 395 P C 0.434 177.688 177.300 -0.076 0.000 1.508 395 P CA 0.394 63.098 63.100 -0.661 0.000 0.883 395 P CB 0.523 31.621 31.700 -1.004 0.000 1.519 396 E N -0.467 119.673 120.200 -0.101 0.000 2.267 396 E HA -0.160 4.192 4.350 0.004 0.000 0.197 396 E C 0.370 176.759 176.600 -0.353 0.000 0.998 396 E CA 1.556 57.840 56.400 -0.194 0.000 0.830 396 E CB -0.614 28.835 29.700 -0.418 0.000 0.751 396 E HN 0.538 nan 8.360 nan 0.000 0.491 397 Y N -2.540 117.855 120.300 0.158 0.000 2.641 397 Y HA 0.176 4.727 4.550 0.003 0.000 0.248 397 Y C -0.212 175.721 175.900 0.056 0.000 1.170 397 Y CA -0.950 57.133 58.100 -0.028 0.000 1.201 397 Y CB 0.101 38.633 38.460 0.121 0.000 1.232 397 Y HN -0.080 nan 8.280 nan 0.000 0.537 398 Y N 3.547 124.013 120.300 0.275 0.000 2.745 398 Y HA -0.052 4.500 4.550 0.003 0.000 0.335 398 Y C 0.666 176.841 175.900 0.459 0.000 1.212 398 Y CA -0.036 58.264 58.100 0.333 0.000 1.535 398 Y CB -0.286 38.296 38.460 0.203 0.000 1.220 398 Y HN 0.318 nan 8.280 nan 0.000 0.531 399 N N 4.193 122.768 118.700 -0.208 0.000 2.708 399 N HA -0.324 4.418 4.740 0.004 0.000 0.249 399 N C 0.898 176.419 175.510 0.018 0.000 1.097 399 N CA 1.334 54.373 53.050 -0.018 0.000 0.710 399 N CB -1.354 37.072 38.487 -0.102 0.000 1.032 399 N HN 0.865 nan 8.380 nan 0.000 0.551 400 I N -0.633 119.745 120.570 -0.320 0.000 3.226 400 I HA -0.050 4.122 4.170 0.004 0.000 0.277 400 I C 1.742 177.255 176.117 -1.007 0.000 1.243 400 I CA 0.229 61.036 61.300 -0.821 0.000 1.459 400 I CB 0.152 37.275 38.000 -1.461 0.000 1.093 400 I HN 0.012 nan 8.210 nan 0.000 0.453 401 M N 1.610 120.614 119.600 -0.994 0.000 2.103 401 M HA -0.199 4.283 4.480 0.004 0.000 0.255 401 M C -0.665 175.421 176.300 -0.357 0.000 1.074 401 M CA 2.445 57.286 55.300 -0.766 0.000 1.090 401 M CB -2.017 30.372 32.600 -0.353 0.000 1.325 401 M HN 0.142 nan 8.290 nan 0.000 0.403 402 P HA -0.065 nan 4.420 nan 0.000 0.222 402 P C 1.135 178.415 177.300 -0.033 0.000 1.147 402 P CA 1.601 64.464 63.100 -0.396 0.000 0.790 402 P CB -0.242 30.877 31.700 -0.969 0.000 0.780 403 V N -7.349 112.497 119.914 -0.113 0.000 3.578 403 V HA 0.296 4.418 4.120 0.004 0.000 0.290 403 V C 0.650 176.779 176.094 0.059 0.000 1.376 403 V CA -0.723 61.579 62.300 0.002 0.000 1.083 403 V CB -1.137 30.692 31.823 0.010 0.000 0.911 403 V HN -0.176 nan 8.190 nan 0.000 0.433 404 W N 2.296 123.455 121.300 -0.234 0.000 2.181 404 W HA 0.331 4.993 4.660 0.004 0.000 0.335 404 W C 0.692 177.048 176.519 -0.272 0.000 1.310 404 W CA -0.656 56.417 57.345 -0.454 0.000 1.226 404 W CB 0.444 29.272 29.460 -1.053 0.000 1.155 404 W HN 0.318 nan 8.180 nan 0.000 0.565 405 E N 3.060 123.183 120.200 -0.129 0.000 2.044 405 E HA 0.051 4.403 4.350 0.004 0.000 0.282 405 E C 0.099 176.553 176.600 -0.243 0.000 1.031 405 E CA -0.446 55.904 56.400 -0.085 0.000 0.824 405 E CB 0.247 29.834 29.700 -0.188 0.000 1.076 405 E HN 0.476 nan 8.360 nan 0.000 0.395 406 W N 2.675 123.916 121.300 -0.098 0.000 2.525 406 W HA -0.088 4.574 4.660 0.004 0.000 0.259 406 W C 1.206 177.670 176.519 -0.092 0.000 1.253 406 W CA 0.673 57.940 57.345 -0.130 0.000 1.262 406 W CB 0.093 29.527 29.460 -0.042 0.000 1.122 406 W HN 0.605 nan 8.180 nan 0.000 0.607 407 D N -0.543 119.909 120.400 0.087 0.000 2.325 407 D HA -0.010 4.632 4.640 0.004 0.000 0.234 407 D C 0.580 176.748 176.300 -0.220 0.000 1.122 407 D CA 0.337 54.344 54.000 0.012 0.000 0.850 407 D CB -0.584 40.270 40.800 0.089 0.000 0.921 407 D HN 0.062 nan 8.370 nan 0.000 0.513 408 K N 0.606 120.803 120.400 -0.339 0.000 2.972 408 K HA 0.170 4.492 4.320 0.004 0.000 0.209 408 K C -0.292 175.967 176.600 -0.568 0.000 1.128 408 K CA -0.713 55.308 56.287 -0.443 0.000 1.024 408 K CB 0.960 33.140 32.500 -0.534 0.000 0.754 408 K HN 0.023 nan 8.250 nan 0.000 0.454 409 I N 2.603 122.816 120.570 -0.596 0.000 2.880 409 I HA -0.036 4.136 4.170 0.004 0.000 0.296 409 I C -2.095 173.753 176.117 -0.448 0.000 1.220 409 I CA -2.228 58.583 61.300 -0.814 0.000 1.435 409 I CB -0.456 37.239 38.000 -0.508 0.000 1.339 409 I HN -0.067 nan 8.210 nan 0.000 0.583 410 P HA 0.107 nan 4.420 nan 0.000 0.262 410 P C 0.857 178.194 177.300 0.061 0.000 1.182 410 P CA 1.038 64.105 63.100 -0.054 0.000 0.761 410 P CB 0.508 32.277 31.700 0.116 0.000 0.795 411 G N 2.931 111.817 108.800 0.143 0.000 2.284 411 G HA2 -0.276 3.686 3.960 0.004 0.000 0.247 411 G HA3 -0.276 3.686 3.960 0.004 0.000 0.247 411 G C 0.354 175.445 174.900 0.318 0.000 1.012 411 G CA 0.263 45.552 45.100 0.316 0.000 0.618 411 G HN 0.686 nan 8.290 nan 0.000 0.521 412 I N 0.008 120.684 120.570 0.176 0.000 2.764 412 I HA 0.730 4.902 4.170 0.004 0.000 0.294 412 I C 0.022 176.216 176.117 0.130 0.000 1.045 412 I CA -0.278 61.136 61.300 0.190 0.000 1.340 412 I CB 1.410 39.480 38.000 0.116 0.000 1.436 412 I HN 0.006 nan 8.210 nan 0.000 0.567 413 T N 3.823 118.481 114.554 0.173 0.000 2.855 413 T HA 0.580 4.932 4.350 0.004 0.000 0.281 413 T C -0.412 174.302 174.700 0.023 0.000 1.007 413 T CA -0.464 61.712 62.100 0.126 0.000 1.009 413 T CB 1.236 70.225 68.868 0.201 0.000 0.983 413 T HN 0.873 nan 8.240 nan 0.000 0.455 414 S N 2.201 117.857 115.700 -0.073 0.000 2.627 414 S HA 0.437 4.909 4.470 0.004 0.000 0.268 414 S C -1.408 173.038 174.600 -0.256 0.000 1.130 414 S CA -0.997 57.068 58.200 -0.225 0.000 0.819 414 S CB 1.063 63.992 63.200 -0.451 0.000 1.100 414 S HN 0.624 nan 8.310 nan 0.000 0.465 415 R N 0.990 121.275 120.500 -0.359 0.000 2.594 415 R HA 0.239 4.581 4.340 0.004 0.000 0.272 415 R C -0.890 175.069 176.300 -0.568 0.000 1.074 415 R CA -0.254 55.557 56.100 -0.482 0.000 1.105 415 R CB 0.269 30.141 30.300 -0.713 0.000 1.008 415 R HN 0.575 nan 8.270 nan 0.000 0.472 416 D N 2.832 122.957 120.400 -0.459 0.000 2.485 416 D HA 0.112 4.754 4.640 0.004 0.000 0.221 416 D C -0.869 175.259 176.300 -0.286 0.000 1.112 416 D CA -0.331 53.472 54.000 -0.328 0.000 0.911 416 D CB -0.009 40.643 40.800 -0.246 0.000 1.019 416 D HN 0.223 nan 8.370 nan 0.000 0.516 417 Y N 1.635 121.895 120.300 -0.067 0.000 2.300 417 Y HA 0.103 4.656 4.550 0.004 0.000 0.328 417 Y C 1.443 177.325 175.900 -0.030 0.000 1.270 417 Y CA -0.877 57.208 58.100 -0.026 0.000 1.352 417 Y CB 0.682 39.151 38.460 0.014 0.000 1.286 417 Y HN 0.203 nan 8.280 nan 0.000 0.536 418 L N 0.964 122.274 121.223 0.145 0.000 2.017 418 L HA -0.055 4.287 4.340 0.004 0.000 0.208 418 L C 0.923 177.842 176.870 0.081 0.000 1.073 418 L CA 1.840 56.725 54.840 0.076 0.000 0.745 418 L CB -0.449 41.646 42.059 0.060 0.000 0.894 418 L HN 0.856 nan 8.230 nan 0.000 0.432 419 T N -2.883 111.731 114.554 0.100 0.000 2.863 419 T HA 0.336 4.688 4.350 0.004 0.000 0.285 419 T C -0.435 174.312 174.700 0.078 0.000 1.009 419 T CA -1.057 61.091 62.100 0.080 0.000 0.989 419 T CB 1.268 70.169 68.868 0.055 0.000 1.004 419 T HN -0.053 nan 8.240 nan 0.000 0.455 420 D N 1.609 122.060 120.400 0.085 0.000 2.478 420 D HA 0.036 4.678 4.640 0.004 0.000 0.234 420 D C 0.318 176.558 176.300 -0.101 0.000 1.154 420 D CA 0.364 54.396 54.000 0.053 0.000 0.874 420 D CB 0.655 41.521 40.800 0.110 0.000 1.198 420 D HN 0.539 nan 8.370 nan 0.000 0.455 421 R N 2.658 123.019 120.500 -0.233 0.000 2.229 421 R HA 0.294 4.636 4.340 0.004 0.000 0.328 421 R C -2.321 173.828 176.300 -0.252 0.000 1.009 421 R CA -1.466 54.423 56.100 -0.352 0.000 0.864 421 R CB 1.154 31.021 30.300 -0.721 0.000 1.085 421 R HN 0.240 nan 8.270 nan 0.000 0.453 422 P HA 0.062 nan 4.420 nan 0.000 0.274 422 P C -0.558 176.606 177.300 -0.226 0.000 1.256 422 P CA -0.377 62.580 63.100 -0.239 0.000 0.795 422 P CB 0.971 32.548 31.700 -0.204 0.000 1.038 423 L N 0.793 121.874 121.223 -0.237 0.000 2.395 423 L HA 0.173 4.516 4.340 0.004 0.000 0.269 423 L C 1.796 178.571 176.870 -0.159 0.000 1.133 423 L CA 0.291 55.012 54.840 -0.198 0.000 0.812 423 L CB 0.813 42.742 42.059 -0.218 0.000 1.125 423 L HN 0.566 nan 8.230 nan 0.000 0.452 424 T N -2.010 112.476 114.554 -0.114 0.000 3.098 424 T HA 0.187 4.539 4.350 0.004 0.000 0.246 424 T C 0.736 175.383 174.700 -0.087 0.000 0.983 424 T CA -0.438 61.605 62.100 -0.094 0.000 1.094 424 T CB 0.197 69.026 68.868 -0.065 0.000 1.035 424 T HN 0.146 nan 8.240 nan 0.000 0.456 425 K N 1.727 122.091 120.400 -0.061 0.000 2.380 425 K HA 0.354 4.676 4.320 0.004 0.000 0.267 425 K C -0.355 176.178 176.600 -0.111 0.000 0.990 425 K CA -0.208 56.050 56.287 -0.047 0.000 0.946 425 K CB 0.307 32.807 32.500 0.001 0.000 0.937 425 K HN 0.236 nan 8.250 nan 0.000 0.491 426 L N 1.150 122.308 121.223 -0.108 0.000 2.342 426 L HA 0.266 4.609 4.340 0.004 0.000 0.271 426 L C 0.066 176.862 176.870 -0.123 0.000 1.008 426 L CA -0.397 54.266 54.840 -0.295 0.000 0.818 426 L CB 0.898 42.728 42.059 -0.381 0.000 1.296 426 L HN 0.839 nan 8.230 nan 0.000 0.427 427 W N 2.029 123.342 121.300 0.022 0.000 3.834 427 W HA -0.095 4.568 4.660 0.004 0.000 0.320 427 W C 0.944 177.495 176.519 0.054 0.000 1.201 427 W CA 0.704 58.076 57.345 0.046 0.000 0.701 427 W CB -1.686 27.745 29.460 -0.048 0.000 2.264 427 W HN 0.980 nan 8.180 nan 0.000 1.413 428 G N 0.654 109.543 108.800 0.149 0.000 3.448 428 G HA2 0.007 3.969 3.960 0.004 0.000 0.685 428 G HA3 0.007 3.969 3.960 0.004 0.000 0.685 428 G C -0.752 174.196 174.900 0.080 0.000 1.151 428 G CA -0.512 44.654 45.100 0.110 0.000 1.023 428 G HN 0.384 nan 8.290 nan 0.000 0.499 429 E N 2.009 122.239 120.200 0.050 0.000 2.174 429 E HA 0.392 4.744 4.350 0.004 0.000 0.282 429 E C 0.695 177.333 176.600 0.063 0.000 0.992 429 E CA -0.637 55.801 56.400 0.063 0.000 0.803 429 E CB 0.724 30.471 29.700 0.078 0.000 1.090 429 E HN 0.641 nan 8.360 nan 0.000 0.396 430 Q N 3.019 122.862 119.800 0.072 0.000 2.315 430 Q HA 0.094 4.436 4.340 0.004 0.000 0.289 430 Q C 0.125 176.180 176.000 0.092 0.000 1.044 430 Q CA 0.124 55.970 55.803 0.072 0.000 0.920 430 Q CB 0.621 29.401 28.738 0.069 0.000 1.214 430 Q HN 0.733 nan 8.270 nan 0.000 0.392 431 G N 1.459 110.315 108.800 0.093 0.000 2.664 431 G HA2 0.048 4.010 3.960 0.004 0.000 0.242 431 G HA3 0.048 4.010 3.960 0.004 0.000 0.242 431 G C 0.666 175.656 174.900 0.151 0.000 1.225 431 G CA 0.127 45.304 45.100 0.129 0.000 0.849 431 G HN 0.805 nan 8.290 nan 0.000 0.581 432 S N -0.473 115.339 115.700 0.186 0.000 2.497 432 S HA 0.033 4.506 4.470 0.004 0.000 0.218 432 S C 0.844 175.535 174.600 0.151 0.000 1.023 432 S CA 0.067 58.367 58.200 0.167 0.000 0.913 432 S CB -0.151 63.165 63.200 0.193 0.000 0.800 432 S HN 0.770 nan 8.310 nan 0.000 0.505 433 N N 1.590 120.396 118.700 0.177 0.000 2.498 433 N HA 0.209 4.951 4.740 0.004 0.000 0.287 433 N C -0.584 175.040 175.510 0.190 0.000 1.097 433 N CA -0.321 52.831 53.050 0.170 0.000 0.973 433 N CB 1.178 39.762 38.487 0.163 0.000 1.153 433 N HN -0.011 nan 8.380 nan 0.000 0.472 434 D N 0.413 120.924 120.400 0.184 0.000 2.183 434 D HA -0.003 4.639 4.640 0.004 0.000 0.205 434 D C -0.249 176.174 176.300 0.205 0.000 0.962 434 D CA 0.641 54.741 54.000 0.167 0.000 0.849 434 D CB 0.147 41.033 40.800 0.142 0.000 0.978 434 D HN 0.473 nan 8.370 nan 0.000 0.488 435 F N 1.099 121.133 119.950 0.141 0.000 2.444 435 F HA 0.391 4.921 4.527 0.004 0.000 0.360 435 F C -0.183 175.766 175.800 0.249 0.000 1.106 435 F CA -0.266 57.844 58.000 0.184 0.000 1.170 435 F CB 0.507 39.639 39.000 0.220 0.000 1.113 435 F HN -0.174 nan 8.300 nan 0.000 0.521 436 A N 4.353 127.365 122.820 0.322 0.000 2.547 436 A HA 0.660 4.982 4.320 0.004 0.000 0.300 436 A C -0.593 177.108 177.584 0.195 0.000 1.061 436 A CA 0.079 52.368 52.037 0.419 0.000 0.808 436 A CB 0.533 19.797 19.000 0.440 0.000 1.304 436 A HN 1.324 nan 8.150 nan 0.000 0.393 437 G N -0.128 108.815 108.800 0.239 0.000 2.367 437 G HA2 0.839 4.801 3.960 0.004 0.000 0.272 437 G HA3 0.839 4.801 3.960 0.004 0.000 0.272 437 G C -0.115 174.890 174.900 0.177 0.000 1.271 437 G CA 0.525 45.717 45.100 0.154 0.000 0.893 437 G HN 2.587 nan 8.290 nan 0.000 0.485 438 G N -2.076 106.798 108.800 0.125 0.000 2.387 438 G HA2 0.629 4.591 3.960 0.004 0.000 0.294 438 G HA3 0.629 4.591 3.960 0.004 0.000 0.294 438 G C -1.768 173.189 174.900 0.096 0.000 1.509 438 G CA 0.403 45.577 45.100 0.123 0.000 0.806 438 G HN 1.704 nan 8.290 nan 0.000 0.546 439 V N -0.064 119.906 119.914 0.093 0.000 2.612 439 V HA 0.915 5.037 4.120 0.004 0.000 0.301 439 V C -0.013 176.092 176.094 0.018 0.000 1.046 439 V CA 0.279 62.628 62.300 0.082 0.000 0.946 439 V CB 1.799 33.694 31.823 0.119 0.000 1.003 439 V HN 1.762 nan 8.190 nan 0.000 0.459 440 S N 2.807 118.493 115.700 -0.023 0.000 2.542 440 S HA 0.380 4.852 4.470 0.004 0.000 0.276 440 S C -0.599 173.838 174.600 -0.272 0.000 1.148 440 S CA -0.040 58.083 58.200 -0.129 0.000 0.886 440 S CB 1.824 65.055 63.200 0.052 0.000 1.109 440 S HN 0.998 nan 8.310 nan 0.000 0.458 441 D N 2.055 122.140 120.400 -0.525 0.000 2.395 441 D HA 0.309 4.951 4.640 0.004 0.000 0.213 441 D C 1.346 177.424 176.300 -0.371 0.000 1.110 441 D CA 0.643 54.177 54.000 -0.777 0.000 0.835 441 D CB 0.013 39.892 40.800 -1.535 0.000 0.965 441 D HN 1.355 nan 8.370 nan 0.000 0.505 442 G N -0.773 107.860 108.800 -0.278 0.000 2.213 442 G HA2 -0.294 3.668 3.960 0.004 0.000 0.236 442 G HA3 -0.294 3.668 3.960 0.004 0.000 0.236 442 G C 0.778 175.461 174.900 -0.362 0.000 0.991 442 G CA 0.283 45.216 45.100 -0.278 0.000 0.629 442 G HN 0.368 nan 8.290 nan 0.000 0.517 443 V N -1.448 118.257 119.914 -0.348 0.000 3.141 443 V HA 0.410 4.532 4.120 0.004 0.000 0.225 443 V C 0.637 176.381 176.094 -0.583 0.000 1.352 443 V CA 0.777 62.814 62.300 -0.438 0.000 1.316 443 V CB 0.146 31.712 31.823 -0.428 0.000 1.126 443 V HN 0.262 nan 8.190 nan 0.000 0.493 444 Y N -0.001 120.064 120.300 -0.393 0.000 2.528 444 Y HA 0.813 5.365 4.550 0.004 0.000 0.335 444 Y C 0.581 175.979 175.900 -0.837 0.000 1.093 444 Y CA 0.069 57.877 58.100 -0.486 0.000 1.134 444 Y CB 2.031 40.290 38.460 -0.335 0.000 1.253 444 Y HN 0.231 nan 8.280 nan 0.000 0.478 445 G N -0.325 108.032 108.800 -0.738 0.000 2.356 445 G HA2 0.614 4.576 3.960 0.004 0.000 0.294 445 G HA3 0.614 4.576 3.960 0.004 0.000 0.294 445 G C -2.266 172.515 174.900 -0.198 0.000 1.423 445 G CA -0.311 44.428 45.100 -0.603 0.000 0.806 445 G HN 0.826 nan 8.290 nan 0.000 0.527 446 A N -0.370 122.449 122.820 -0.001 0.000 2.486 446 A HA 0.927 5.250 4.320 0.004 0.000 0.300 446 A C -0.366 177.287 177.584 0.114 0.000 1.048 446 A CA -0.250 51.818 52.037 0.052 0.000 0.696 446 A CB 1.781 20.714 19.000 -0.111 0.000 1.278 446 A HN 1.429 nan 8.150 nan 0.000 0.405 447 S N -0.440 115.399 115.700 0.232 0.000 2.599 447 S HA 0.947 5.420 4.470 0.004 0.000 0.294 447 S C -0.282 174.544 174.600 0.378 0.000 1.094 447 S CA 0.019 58.417 58.200 0.330 0.000 0.931 447 S CB 1.919 65.376 63.200 0.427 0.000 1.093 447 S HN 1.912 nan 8.310 nan 0.000 0.488 448 A N 1.188 124.284 122.820 0.461 0.000 2.587 448 A HA 0.825 5.147 4.320 0.004 0.000 0.293 448 A C -2.231 175.786 177.584 0.723 0.000 1.087 448 A CA -0.566 51.761 52.037 0.482 0.000 0.692 448 A CB 1.486 20.669 19.000 0.305 0.000 1.291 448 A HN 0.921 nan 8.150 nan 0.000 0.407 449 Y N 0.612 121.208 120.300 0.495 0.000 2.323 449 Y HA 0.573 5.125 4.550 0.003 0.000 0.322 449 Y C -0.466 175.612 175.900 0.297 0.000 1.133 449 Y CA -0.565 57.812 58.100 0.462 0.000 1.093 449 Y CB 1.224 40.007 38.460 0.538 0.000 1.203 449 Y HN 1.143 nan 8.280 nan 0.000 0.427 450 A N 6.999 129.765 122.820 -0.089 0.000 2.527 450 A HA 0.492 4.814 4.320 0.004 0.000 0.313 450 A C -0.969 176.261 177.584 -0.589 0.000 1.410 450 A CA -0.517 51.331 52.037 -0.314 0.000 1.060 450 A CB -0.420 18.501 19.000 -0.131 0.000 1.137 450 A HN 0.784 nan 8.150 nan 0.000 0.542 451 L N 2.335 123.127 121.223 -0.720 0.000 2.367 451 L HA 0.522 4.864 4.340 0.004 0.000 0.275 451 L C -0.546 176.234 176.870 -0.151 0.000 1.129 451 L CA 0.553 55.072 54.840 -0.535 0.000 0.839 451 L CB 0.839 42.752 42.059 -0.243 0.000 1.133 451 L HN 0.585 nan 8.230 nan 0.000 0.453 452 D N 3.924 124.334 120.400 0.016 0.000 2.319 452 D HA 0.274 4.916 4.640 0.004 0.000 0.237 452 D C -2.068 174.385 176.300 0.254 0.000 1.353 452 D CA -0.092 53.963 54.000 0.092 0.000 0.992 452 D CB 0.232 41.067 40.800 0.058 0.000 1.368 452 D HN 0.433 nan 8.370 nan 0.000 0.564 453 Y N 1.591 121.948 120.300 0.093 0.000 2.565 453 Y HA 0.262 4.814 4.550 0.003 0.000 0.330 453 Y C -0.744 175.247 175.900 0.150 0.000 1.150 453 Y CA -0.863 57.323 58.100 0.143 0.000 1.055 453 Y CB 1.429 40.020 38.460 0.217 0.000 1.337 453 Y HN 0.120 nan 8.280 nan 0.000 0.457 454 D N 3.216 123.366 120.400 -0.418 0.000 2.692 454 D HA -0.201 4.441 4.640 0.004 0.000 0.233 454 D C 0.230 176.514 176.300 -0.026 0.000 1.172 454 D CA 1.934 55.813 54.000 -0.201 0.000 0.636 454 D CB -1.144 39.666 40.800 0.016 0.000 1.028 454 D HN 0.704 nan 8.370 nan 0.000 0.419 455 S N -2.066 113.614 115.700 -0.033 0.000 3.698 455 S HA -0.236 4.236 4.470 0.004 0.000 0.338 455 S C -0.126 174.473 174.600 -0.002 0.000 1.089 455 S CA 0.748 58.941 58.200 -0.012 0.000 0.991 455 S CB -0.755 62.436 63.200 -0.015 0.000 0.909 455 S HN 0.548 nan 8.310 nan 0.000 0.485 456 L N 1.113 122.351 121.223 0.024 0.000 2.439 456 L HA 0.738 5.080 4.340 0.004 0.000 0.270 456 L C -0.792 176.090 176.870 0.021 0.000 0.972 456 L CA -0.100 54.751 54.840 0.017 0.000 0.836 456 L CB 1.852 43.930 42.059 0.032 0.000 1.255 456 L HN 0.088 nan 8.230 nan 0.000 0.404 457 Q N 3.472 123.257 119.800 -0.025 0.000 2.348 457 Q HA 0.998 5.340 4.340 0.004 0.000 0.271 457 Q C -1.135 174.808 176.000 -0.096 0.000 1.067 457 Q CA -0.256 55.512 55.803 -0.059 0.000 0.839 457 Q CB 2.426 31.120 28.738 -0.074 0.000 1.354 457 Q HN 0.948 nan 8.270 nan 0.000 0.447 458 A N 1.167 123.903 122.820 -0.141 0.000 2.590 458 A HA 0.682 5.004 4.320 0.004 0.000 0.294 458 A C -1.723 175.713 177.584 -0.246 0.000 1.046 458 A CA -0.920 51.017 52.037 -0.167 0.000 0.684 458 A CB 1.256 20.209 19.000 -0.078 0.000 1.279 458 A HN 0.329 nan 8.150 nan 0.000 0.415 459 K N 1.661 121.885 120.400 -0.295 0.000 2.339 459 K HA 0.500 4.822 4.320 0.004 0.000 0.264 459 K C -1.021 175.444 176.600 -0.224 0.000 0.986 459 K CA -0.133 55.931 56.287 -0.372 0.000 0.866 459 K CB 1.450 33.565 32.500 -0.642 0.000 1.103 459 K HN 0.642 nan 8.250 nan 0.000 0.441 460 K N 1.300 121.628 120.400 -0.120 0.000 2.345 460 K HA 0.717 5.039 4.320 0.004 0.000 0.255 460 K C -0.854 175.443 176.600 -0.505 0.000 0.934 460 K CA -0.724 55.411 56.287 -0.254 0.000 0.801 460 K CB 2.219 34.698 32.500 -0.034 0.000 1.137 460 K HN 0.612 nan 8.250 nan 0.000 0.424 461 A N 2.667 125.035 122.820 -0.754 0.000 2.469 461 A HA 0.750 5.072 4.320 0.004 0.000 0.299 461 A C -1.772 175.175 177.584 -1.061 0.000 1.098 461 A CA -0.753 50.843 52.037 -0.736 0.000 0.737 461 A CB 1.244 20.048 19.000 -0.327 0.000 1.312 461 A HN 0.676 nan 8.150 nan 0.000 0.414 462 W N 1.320 122.369 121.300 -0.418 0.000 2.647 462 W HA 0.503 5.166 4.660 0.006 0.000 0.328 462 W C -2.005 173.992 176.519 -0.869 0.000 1.018 462 W CA -0.696 56.328 57.345 -0.535 0.000 1.245 462 W CB 1.620 30.850 29.460 -0.384 0.000 1.356 462 W HN 0.535 nan 8.180 nan 0.000 0.443 463 F N 3.216 122.956 119.950 -0.350 0.000 2.361 463 F HA 0.390 4.922 4.527 0.008 0.000 0.364 463 F C -0.285 175.089 175.800 -0.710 0.000 1.117 463 F CA -0.919 56.874 58.000 -0.346 0.000 1.071 463 F CB 0.372 39.304 39.000 -0.113 0.000 1.188 463 F HN -0.020 nan 8.300 nan 0.000 0.464 464 F N 4.086 123.665 119.950 -0.620 0.000 2.391 464 F HA 0.540 5.070 4.527 0.005 0.000 0.359 464 F C -0.157 175.185 175.800 -0.764 0.000 1.122 464 F CA -0.921 56.615 58.000 -0.774 0.000 1.120 464 F CB 0.223 38.557 39.000 -1.110 0.000 1.142 464 F HN 0.288 nan 8.300 nan 0.000 0.483 465 F N 0.650 120.734 119.950 0.223 0.000 3.036 465 F HA 0.380 4.910 4.527 0.006 0.000 0.274 465 F C 1.266 177.323 175.800 0.428 0.000 1.474 465 F CA -0.609 57.598 58.000 0.346 0.000 0.987 465 F CB 0.274 39.348 39.000 0.123 0.000 1.877 465 F HN 0.197 nan 8.300 nan 0.000 0.421 466 D N -0.165 120.561 120.400 0.544 0.000 2.527 466 D HA 0.051 4.693 4.640 0.004 0.000 0.249 466 D C 1.522 178.058 176.300 0.393 0.000 1.029 466 D CA 0.926 55.164 54.000 0.396 0.000 0.951 466 D CB -0.204 40.758 40.800 0.270 0.000 1.093 466 D HN 0.303 nan 8.370 nan 0.000 0.464 467 K N 0.693 121.266 120.400 0.287 0.000 2.432 467 K HA 0.008 4.330 4.320 0.004 0.000 0.196 467 K C 0.703 177.368 176.600 0.108 0.000 1.038 467 K CA 0.544 56.942 56.287 0.185 0.000 0.986 467 K CB 0.460 33.047 32.500 0.145 0.000 0.782 467 K HN 0.289 nan 8.250 nan 0.000 0.485 468 E N 0.378 120.701 120.200 0.205 0.000 2.423 468 E HA 0.257 4.610 4.350 0.004 0.000 0.280 468 E C -1.396 175.308 176.600 0.174 0.000 1.030 468 E CA -0.834 55.635 56.400 0.115 0.000 0.812 468 E CB 0.973 30.746 29.700 0.122 0.000 1.313 468 E HN -0.137 nan 8.360 nan 0.000 0.456 469 I N 0.883 121.428 120.570 -0.042 0.000 2.447 469 I HA 0.251 4.423 4.170 0.004 0.000 0.287 469 I C -0.485 175.558 176.117 -0.124 0.000 1.023 469 I CA -0.808 60.335 61.300 -0.262 0.000 1.083 469 I CB 1.989 39.433 38.000 -0.927 0.000 1.245 469 I HN 0.358 nan 8.210 nan 0.000 0.434 470 V N 5.123 125.060 119.914 0.039 0.000 2.432 470 V HA 0.271 4.393 4.120 0.004 0.000 0.275 470 V C -0.360 175.739 176.094 0.009 0.000 1.043 470 V CA -0.341 62.007 62.300 0.080 0.000 0.925 470 V CB 1.058 32.985 31.823 0.174 0.000 0.985 470 V HN 0.812 nan 8.190 nan 0.000 0.466 471 C N 7.143 126.325 119.300 -0.197 0.000 2.293 471 C HA 0.703 5.165 4.460 0.004 0.000 0.323 471 C C -0.038 174.835 174.990 -0.195 0.000 1.240 471 C CA -0.875 57.926 59.018 -0.361 0.000 1.497 471 C CB -0.434 26.796 27.740 -0.850 0.000 2.171 471 C HN 0.724 nan 8.230 nan 0.000 0.465 472 L N 2.854 124.000 121.223 -0.129 0.000 2.354 472 L HA 0.918 5.261 4.340 0.004 0.000 0.269 472 L C 0.407 176.876 176.870 -0.667 0.000 1.005 472 L CA -0.250 54.443 54.840 -0.244 0.000 0.819 472 L CB 1.833 43.829 42.059 -0.105 0.000 1.311 472 L HN 0.784 nan 8.230 nan 0.000 0.423 473 G N 0.804 108.803 108.800 -1.335 0.000 2.638 473 G HA2 0.830 4.792 3.960 0.004 0.000 0.302 473 G HA3 0.830 4.792 3.960 0.004 0.000 0.302 473 G C -1.647 172.847 174.900 -0.676 0.000 1.365 473 G CA -0.328 43.989 45.100 -1.306 0.000 0.987 473 G HN 0.834 nan 8.290 nan 0.000 0.495 474 A N 0.027 122.602 122.820 -0.408 0.000 2.609 474 A HA 0.891 5.214 4.320 0.004 0.000 0.291 474 A C 0.595 178.029 177.584 -0.251 0.000 1.096 474 A CA 0.194 52.067 52.037 -0.275 0.000 0.684 474 A CB 1.044 19.918 19.000 -0.211 0.000 1.282 474 A HN 2.611 nan 8.150 nan 0.000 0.412 475 G N -0.170 108.510 108.800 -0.199 0.000 2.295 475 G HA2 -0.159 3.803 3.960 0.004 0.000 0.287 475 G HA3 -0.159 3.803 3.960 0.004 0.000 0.287 475 G C -0.105 174.690 174.900 -0.175 0.000 1.055 475 G CA 0.472 45.461 45.100 -0.185 0.000 0.922 475 G HN 1.006 nan 8.290 nan 0.000 0.503 476 I N 1.184 121.650 120.570 -0.172 0.000 2.322 476 I HA 0.259 4.432 4.170 0.004 0.000 0.292 476 I C 0.059 176.100 176.117 -0.126 0.000 1.060 476 I CA -0.418 60.780 61.300 -0.171 0.000 1.309 476 I CB 0.450 38.287 38.000 -0.272 0.000 1.415 476 I HN 0.135 nan 8.210 nan 0.000 0.492 477 N N 4.503 123.143 118.700 -0.099 0.000 2.284 477 N HA 0.539 5.281 4.740 0.004 0.000 0.289 477 N C -1.264 174.212 175.510 -0.056 0.000 1.179 477 N CA -0.601 52.407 53.050 -0.070 0.000 0.774 477 N CB 2.502 40.950 38.487 -0.064 0.000 1.548 477 N HN 0.430 nan 8.380 nan 0.000 0.473 478 S N 0.252 115.926 115.700 -0.045 0.000 2.542 478 S HA 0.276 4.748 4.470 0.004 0.000 0.276 478 S C -1.157 173.424 174.600 -0.032 0.000 1.148 478 S CA -0.717 57.460 58.200 -0.038 0.000 0.886 478 S CB 0.527 63.699 63.200 -0.045 0.000 1.109 478 S HN 0.675 nan 8.310 nan 0.000 0.458 479 N N 2.066 120.749 118.700 -0.028 0.000 2.235 479 N HA 0.352 5.094 4.740 0.004 0.000 0.231 479 N C 0.025 175.522 175.510 -0.023 0.000 1.177 479 N CA -0.101 52.936 53.050 -0.023 0.000 0.874 479 N CB 0.574 39.050 38.487 -0.018 0.000 1.097 479 N HN 0.567 nan 8.380 nan 0.000 0.518 480 A N 1.495 124.297 122.820 -0.031 0.000 2.264 480 A HA 0.566 4.888 4.320 0.004 0.000 0.304 480 A C -1.236 176.322 177.584 -0.042 0.000 1.100 480 A CA -1.323 50.694 52.037 -0.033 0.000 0.839 480 A CB 1.025 19.998 19.000 -0.045 0.000 1.121 480 A HN 0.059 nan 8.150 nan 0.000 0.496 481 P HA -0.029 nan 4.420 nan 0.000 0.218 481 P C 0.028 177.290 177.300 -0.063 0.000 1.152 481 P CA 0.726 63.803 63.100 -0.038 0.000 0.826 481 P CB -0.014 31.674 31.700 -0.020 0.000 0.790 482 E N 1.127 121.262 120.200 -0.108 0.000 2.436 482 E HA 0.045 4.397 4.350 0.004 0.000 0.262 482 E C 0.542 177.063 176.600 -0.131 0.000 1.063 482 E CA 0.021 56.326 56.400 -0.159 0.000 0.944 482 E CB -0.329 29.171 29.700 -0.332 0.000 0.950 482 E HN 0.105 nan 8.360 nan 0.000 0.444 483 N N 1.505 120.138 118.700 -0.112 0.000 2.482 483 N HA 0.039 4.781 4.740 0.004 0.000 0.260 483 N C -0.978 174.480 175.510 -0.087 0.000 1.236 483 N CA -0.144 52.864 53.050 -0.069 0.000 0.938 483 N CB 0.425 38.886 38.487 -0.044 0.000 1.128 483 N HN 0.266 nan 8.380 nan 0.000 0.448 484 I N 1.990 122.551 120.570 -0.015 0.000 2.354 484 I HA 0.265 4.437 4.170 0.004 0.000 0.292 484 I C 0.456 176.656 176.117 0.139 0.000 0.989 484 I CA -0.403 60.910 61.300 0.022 0.000 1.188 484 I CB 0.411 38.441 38.000 0.049 0.000 1.342 484 I HN 0.711 nan 8.210 nan 0.000 0.457 485 T N 1.543 116.141 114.554 0.073 0.000 2.924 485 T HA 0.683 5.035 4.350 0.004 0.000 0.291 485 T C -0.245 174.536 174.700 0.135 0.000 1.045 485 T CA -0.619 61.536 62.100 0.091 0.000 1.015 485 T CB 2.120 70.921 68.868 -0.111 0.000 1.103 485 T HN 0.458 nan 8.240 nan 0.000 0.496 486 T N 2.172 116.806 114.554 0.133 0.000 2.847 486 T HA 0.482 4.834 4.350 0.004 0.000 0.291 486 T C -0.445 174.255 174.700 0.000 0.000 0.998 486 T CA -0.495 61.655 62.100 0.083 0.000 0.967 486 T CB 1.234 70.138 68.868 0.059 0.000 0.954 486 T HN 0.775 nan 8.240 nan 0.000 0.441 487 T N 4.697 119.236 114.554 -0.025 0.000 2.749 487 T HA 0.218 4.571 4.350 0.004 0.000 0.295 487 T C 1.287 175.947 174.700 -0.067 0.000 0.936 487 T CA -0.506 61.572 62.100 -0.037 0.000 1.060 487 T CB 0.693 69.485 68.868 -0.126 0.000 0.904 487 T HN 0.245 nan 8.240 nan 0.000 0.500 488 L N 3.101 124.216 121.223 -0.180 0.000 2.072 488 L HA 0.240 4.582 4.340 0.004 0.000 0.205 488 L C 1.176 178.061 176.870 0.026 0.000 1.079 488 L CA 1.330 56.001 54.840 -0.282 0.000 0.752 488 L CB -0.252 41.483 42.059 -0.540 0.000 0.906 488 L HN 0.529 nan 8.230 nan 0.000 0.436 489 N N -1.444 117.247 118.700 -0.016 0.000 2.859 489 N HA 0.208 4.950 4.740 0.004 0.000 0.250 489 N C -1.675 173.864 175.510 0.048 0.000 1.341 489 N CA -0.501 52.637 53.050 0.147 0.000 0.881 489 N CB 1.327 40.046 38.487 0.388 0.000 1.516 489 N HN -0.002 nan 8.380 nan 0.000 0.503 490 Q N 1.635 121.547 119.800 0.186 0.000 3.147 490 Q HA 0.444 4.786 4.340 0.004 0.000 0.224 490 Q C -1.513 174.720 176.000 0.389 0.000 0.901 490 Q CA -0.363 55.518 55.803 0.131 0.000 0.729 490 Q CB 0.306 28.959 28.738 -0.141 0.000 1.363 490 Q HN 0.726 nan 8.270 nan 0.000 0.467 491 S N 0.661 116.544 115.700 0.306 0.000 2.740 491 S HA 0.602 5.074 4.470 0.004 0.000 0.300 491 S C -0.701 173.982 174.600 0.138 0.000 1.147 491 S CA -0.878 57.398 58.200 0.128 0.000 0.871 491 S CB 0.633 63.850 63.200 0.028 0.000 1.173 491 S HN 0.504 nan 8.310 nan 0.000 0.510 492 W N 0.998 122.378 121.300 0.134 0.000 2.322 492 W HA 0.323 4.985 4.660 0.004 0.000 0.328 492 W C 0.365 177.018 176.519 0.223 0.000 1.395 492 W CA -0.618 56.807 57.345 0.133 0.000 1.267 492 W CB 0.350 29.843 29.460 0.055 0.000 1.259 492 W HN 0.520 nan 8.180 nan 0.000 0.560 493 L N 5.081 126.620 121.223 0.527 0.000 2.455 493 L HA 0.081 4.423 4.340 0.004 0.000 0.272 493 L C -0.298 176.802 176.870 0.383 0.000 1.174 493 L CA 0.611 55.731 54.840 0.467 0.000 0.869 493 L CB 0.037 42.298 42.059 0.337 0.000 1.130 493 L HN 0.494 nan 8.230 nan 0.000 0.474 494 N N 3.627 122.554 118.700 0.377 0.000 2.664 494 N HA 0.611 5.353 4.740 0.004 0.000 0.268 494 N C -0.614 174.866 175.510 -0.050 0.000 1.222 494 N CA 0.555 53.656 53.050 0.085 0.000 0.805 494 N CB 0.863 39.353 38.487 0.005 0.000 1.399 494 N HN 1.069 nan 8.380 nan 0.000 0.547 495 G N 2.503 111.321 108.800 0.029 0.000 2.655 495 G HA2 -0.097 3.865 3.960 0.004 0.000 0.680 495 G HA3 -0.097 3.865 3.960 0.004 0.000 0.680 495 G C -2.969 171.982 174.900 0.085 0.000 1.302 495 G CA -0.741 44.362 45.100 0.006 0.000 0.872 495 G HN 0.469 nan 8.290 nan 0.000 0.540 496 P HA 0.565 nan 4.420 nan 0.000 0.276 496 P C -0.410 176.990 177.300 0.166 0.000 1.244 496 P CA -0.384 62.787 63.100 0.118 0.000 0.801 496 P CB 1.574 33.324 31.700 0.083 0.000 1.006 497 V N 3.232 123.261 119.914 0.191 0.000 2.370 497 V HA 0.330 4.452 4.120 0.004 0.000 0.283 497 V C 0.553 176.753 176.094 0.177 0.000 1.023 497 V CA -0.510 61.925 62.300 0.225 0.000 0.857 497 V CB 0.842 32.824 31.823 0.265 0.000 0.985 497 V HN 0.374 nan 8.190 nan 0.000 0.443 498 I N 4.769 125.461 120.570 0.203 0.000 2.377 498 I HA 0.595 4.767 4.170 0.004 0.000 0.293 498 I C 0.492 176.651 176.117 0.069 0.000 0.987 498 I CA 0.034 61.438 61.300 0.173 0.000 1.185 498 I CB 1.996 40.166 38.000 0.283 0.000 1.341 498 I HN 0.769 nan 8.210 nan 0.000 0.455 499 S N 2.480 118.048 115.700 -0.221 0.000 2.841 499 S HA 0.675 5.147 4.470 0.004 0.000 0.318 499 S C 0.090 174.004 174.600 -1.143 0.000 1.127 499 S CA -0.597 57.211 58.200 -0.652 0.000 0.883 499 S CB 1.144 64.259 63.200 -0.141 0.000 1.271 499 S HN 0.718 nan 8.310 nan 0.000 0.567 500 T N 0.285 114.143 114.554 -1.160 0.000 2.775 500 T HA 0.570 4.923 4.350 0.004 0.000 0.281 500 T C 0.701 175.252 174.700 -0.250 0.000 0.908 500 T CA 0.147 61.785 62.100 -0.770 0.000 1.123 500 T CB -1.721 nan 68.868 nan 0.000 0.879 500 T HN 2.234 nan 8.240 nan 0.000 0.547 501 A N 2.076 124.779 122.820 -0.195 0.000 2.301 501 A HA 0.413 4.735 4.320 0.004 0.000 0.283 501 A C 0.901 178.425 177.584 -0.101 0.000 1.419 501 A CA 0.816 52.801 52.037 -0.087 0.000 0.730 501 A CB -1.340 nan 19.000 nan 0.000 1.161 501 A HN 2.780 nan 8.150 nan 0.000 0.356 502 G N -1.712 107.033 108.800 -0.092 0.000 2.384 502 G HA2 0.814 4.776 3.960 0.004 0.000 0.300 502 G HA3 0.814 4.776 3.960 0.004 0.000 0.300 502 G C -0.919 173.961 174.900 -0.033 0.000 1.582 502 G CA 0.488 45.544 45.100 -0.073 0.000 0.875 502 G HN 2.123 nan 8.290 nan 0.000 0.628 503 K N 0.544 120.940 120.400 -0.007 0.000 2.895 503 K HA 0.744 5.067 4.320 0.004 0.000 0.191 503 K C 0.060 176.682 176.600 0.037 0.000 1.117 503 K CA -0.199 56.106 56.287 0.030 0.000 0.988 503 K CB 0.635 nan 32.500 nan 0.000 1.181 503 K HN 0.954 nan 8.250 nan 0.000 0.598 504 T N 1.328 115.913 114.554 0.051 0.000 2.834 504 T HA 0.459 4.811 4.350 0.004 0.000 0.298 504 T C 0.962 175.712 174.700 0.084 0.000 0.966 504 T CA 0.592 62.729 62.100 0.060 0.000 1.141 504 T CB 1.117 70.031 68.868 0.077 0.000 0.905 504 T HN 0.712 nan 8.240 nan 0.000 0.535 505 G N 1.956 110.798 108.800 0.070 0.000 2.521 505 G HA2 0.517 4.479 3.960 0.004 0.000 0.323 505 G HA3 0.517 4.479 3.960 0.004 0.000 0.323 505 G C -0.086 174.866 174.900 0.086 0.000 1.211 505 G CA -0.893 44.254 45.100 0.079 0.000 0.979 505 G HN 0.702 nan 8.290 nan 0.000 0.490 506 R N -0.478 120.077 120.500 0.092 0.000 2.638 506 R HA 0.261 4.603 4.340 0.004 0.000 0.268 506 R C 1.031 177.377 176.300 0.077 0.000 1.006 506 R CA 1.266 57.424 56.100 0.097 0.000 1.088 506 R CB -0.097 30.260 30.300 0.096 0.000 0.950 506 R HN 1.682 nan 8.270 nan 0.000 0.419 507 G N 0.552 109.401 108.800 0.081 0.000 2.157 507 G HA2 -0.281 3.681 3.960 0.004 0.000 0.248 507 G HA3 -0.281 3.681 3.960 0.004 0.000 0.248 507 G C 0.035 174.967 174.900 0.053 0.000 0.979 507 G CA 0.737 45.876 45.100 0.065 0.000 0.650 507 G HN 0.961 nan 8.290 nan 0.000 0.529 508 K N -0.198 120.234 120.400 0.052 0.000 2.185 508 K HA 0.907 5.229 4.320 0.004 0.000 0.240 508 K C -0.400 176.216 176.600 0.027 0.000 0.983 508 K CA -0.451 55.857 56.287 0.036 0.000 0.873 508 K CB 2.056 34.575 32.500 0.032 0.000 1.118 508 K HN 1.004 nan 8.250 nan 0.000 0.441 509 I N 1.855 122.432 120.570 0.011 0.000 2.534 509 I HA 0.520 4.692 4.170 0.004 0.000 0.286 509 I C -1.168 174.933 176.117 -0.028 0.000 1.094 509 I CA -0.029 61.264 61.300 -0.011 0.000 1.055 509 I CB 1.553 39.561 38.000 0.015 0.000 1.225 509 I HN 0.789 nan 8.210 nan 0.000 0.435 510 T N 5.295 119.817 114.554 -0.054 0.000 2.893 510 T HA 0.672 5.024 4.350 0.004 0.000 0.293 510 T C -0.896 173.749 174.700 -0.092 0.000 1.027 510 T CA -0.100 61.988 62.100 -0.020 0.000 0.988 510 T CB 1.266 70.169 68.868 0.057 0.000 1.043 510 T HN 0.637 nan 8.240 nan 0.000 0.461 511 T N 5.104 119.607 114.554 -0.085 0.000 2.840 511 T HA 0.742 5.094 4.350 0.004 0.000 0.287 511 T C -1.248 173.369 174.700 -0.139 0.000 0.991 511 T CA -0.460 61.487 62.100 -0.256 0.000 0.964 511 T CB 0.195 68.922 68.868 -0.235 0.000 0.954 511 T HN 0.555 nan 8.240 nan 0.000 0.438 512 F N -0.083 119.686 119.950 -0.301 0.000 2.686 512 F HA 0.695 5.223 4.527 0.002 0.000 0.311 512 F C -0.943 174.650 175.800 -0.345 0.000 1.128 512 F CA -1.558 56.265 58.000 -0.294 0.000 0.946 512 F CB 1.581 40.394 39.000 -0.311 0.000 1.336 512 F HN 0.294 nan 8.300 nan 0.000 0.457 513 K N 2.194 122.507 120.400 -0.144 0.000 2.268 513 K HA 0.741 5.063 4.320 0.004 0.000 0.276 513 K C -0.353 176.148 176.600 -0.166 0.000 1.080 513 K CA -0.417 55.733 56.287 -0.228 0.000 0.910 513 K CB 0.781 33.192 32.500 -0.149 0.000 1.163 513 K HN 0.955 nan 8.250 nan 0.000 0.465 514 A N 3.842 126.454 122.820 -0.348 0.000 2.386 514 A HA 0.204 4.526 4.320 0.004 0.000 0.248 514 A C -0.282 177.169 177.584 -0.222 0.000 1.082 514 A CA -0.352 51.434 52.037 -0.419 0.000 0.789 514 A CB 0.481 19.038 19.000 -0.738 0.000 1.025 514 A HN 0.730 nan 8.150 nan 0.000 0.490 515 Q N 0.156 119.882 119.800 -0.124 0.000 2.194 515 Q HA 0.476 4.818 4.340 0.004 0.000 0.245 515 Q C 0.568 176.606 176.000 0.063 0.000 0.993 515 Q CA -0.225 55.567 55.803 -0.019 0.000 0.930 515 Q CB 0.753 29.489 28.738 -0.003 0.000 1.238 515 Q HN 0.921 nan 8.270 nan 0.000 0.486 516 G N 0.295 109.132 108.800 0.062 0.000 2.321 516 G HA2 0.052 4.015 3.960 0.004 0.000 0.237 516 G HA3 0.052 4.015 3.960 0.004 0.000 0.237 516 G C -0.027 174.934 174.900 0.102 0.000 1.282 516 G CA 0.226 45.370 45.100 0.074 0.000 0.886 516 G HN 0.711 nan 8.290 nan 0.000 0.528 517 Q N -0.873 118.935 119.800 0.013 0.000 2.385 517 Q HA -0.240 4.102 4.340 0.004 0.000 0.215 517 Q C 0.296 176.426 176.000 0.216 0.000 0.671 517 Q CA 0.700 56.519 55.803 0.027 0.000 1.335 517 Q CB -1.711 27.200 28.738 0.289 0.000 1.425 517 Q HN 0.603 nan 8.270 nan 0.000 0.781 518 F N 2.070 122.062 119.950 0.069 0.000 2.459 518 F HA 0.342 4.869 4.527 0.001 0.000 0.346 518 F C 0.313 176.330 175.800 0.362 0.000 1.128 518 F CA 0.154 58.218 58.000 0.107 0.000 1.268 518 F CB 0.509 39.501 39.000 -0.014 0.000 1.161 518 F HN 0.124 nan 8.300 nan 0.000 0.583 519 W N 6.331 127.181 121.300 -0.750 0.000 3.083 519 W HA 0.723 5.383 4.660 0.000 0.000 0.333 519 W C -2.534 173.701 176.519 -0.473 0.000 1.217 519 W CA -1.379 55.795 57.345 -0.286 0.000 1.170 519 W CB 0.947 30.454 29.460 0.080 0.000 1.437 519 W HN 0.515 nan 8.180 nan 0.000 0.557 520 L N 2.379 123.852 121.223 0.417 0.000 2.393 520 L HA 0.658 5.000 4.340 0.004 0.000 0.260 520 L C -1.365 175.891 176.870 0.643 0.000 1.002 520 L CA -1.141 53.959 54.840 0.434 0.000 0.818 520 L CB 2.463 44.814 42.059 0.488 0.000 1.369 520 L HN 0.353 nan 8.230 nan 0.000 0.412 521 L N 2.572 124.115 121.223 0.534 0.000 2.438 521 L HA 0.611 4.953 4.340 0.004 0.000 0.270 521 L C -1.303 175.741 176.870 0.291 0.000 0.972 521 L CA 0.023 55.086 54.840 0.372 0.000 0.831 521 L CB 1.607 43.835 42.059 0.282 0.000 1.273 521 L HN 0.605 nan 8.230 nan 0.000 0.405 522 H N 3.783 122.888 119.070 0.058 0.000 3.086 522 H HA 0.239 4.797 4.556 0.003 0.000 0.353 522 H C -0.815 174.418 175.328 -0.159 0.000 1.134 522 H CA -0.144 55.808 56.048 -0.160 0.000 1.248 522 H CB 1.782 31.148 29.762 -0.660 0.000 1.878 522 H HN 0.773 nan 8.280 nan 0.000 0.527 523 D N 4.061 123.969 120.400 -0.819 0.000 2.701 523 D HA -0.227 4.415 4.640 0.004 0.000 0.235 523 D C 0.820 176.981 176.300 -0.231 0.000 1.155 523 D CA 2.101 55.772 54.000 -0.548 0.000 0.649 523 D CB -1.391 39.022 40.800 -0.645 0.000 1.050 523 D HN 1.113 nan 8.370 nan 0.000 0.425 524 A N -1.277 121.446 122.820 -0.162 0.000 2.979 524 A HA -0.270 4.052 4.320 0.004 0.000 0.260 524 A C 0.642 178.167 177.584 -0.098 0.000 1.282 524 A CA 1.272 53.250 52.037 -0.098 0.000 0.971 524 A CB -2.025 16.933 19.000 -0.071 0.000 1.124 524 A HN 0.576 nan 8.150 nan 0.000 0.826 525 I N -0.154 120.357 120.570 -0.098 0.000 2.433 525 I HA 0.578 4.750 4.170 0.004 0.000 0.292 525 I C 0.871 176.855 176.117 -0.221 0.000 1.001 525 I CA -0.202 60.994 61.300 -0.174 0.000 1.119 525 I CB 2.011 39.915 38.000 -0.160 0.000 1.289 525 I HN 0.356 nan 8.210 nan 0.000 0.438 526 G N 4.922 113.534 108.800 -0.313 0.000 2.389 526 G HA2 0.611 4.573 3.960 0.004 0.000 0.328 526 G HA3 0.611 4.573 3.960 0.004 0.000 0.328 526 G C -1.606 173.081 174.900 -0.354 0.000 1.133 526 G CA -0.229 44.755 45.100 -0.193 0.000 0.891 526 G HN 0.453 nan 8.290 nan 0.000 0.485 527 Y N 0.471 120.888 120.300 0.194 0.000 2.349 527 Y HA 0.340 4.892 4.550 0.002 0.000 0.324 527 Y C -0.835 175.171 175.900 0.176 0.000 1.005 527 Y CA -0.944 57.242 58.100 0.144 0.000 1.240 527 Y CB 1.761 40.329 38.460 0.180 0.000 1.117 527 Y HN 0.601 nan 8.280 nan 0.000 0.463 528 Y N 3.721 124.051 120.300 0.049 0.000 2.341 528 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 528 Y C -1.623 174.291 175.900 0.024 0.000 1.014 528 Y CA -1.999 56.206 58.100 0.174 0.000 1.111 528 Y CB 0.728 39.299 38.460 0.185 0.000 1.194 528 Y HN 0.450 nan 8.280 nan 0.000 0.462 529 F N 8.395 128.243 119.950 -0.169 0.000 2.311 529 F HA 0.393 4.920 4.527 0.001 0.000 0.371 529 F C -1.819 173.787 175.800 -0.323 0.000 1.083 529 F CA -2.566 55.387 58.000 -0.079 0.000 1.113 529 F CB 1.163 40.227 39.000 0.106 0.000 1.349 529 F HN 0.465 nan 8.300 nan 0.000 0.470 530 P HA -0.194 nan 4.420 nan 0.000 0.216 530 P C 0.171 177.495 177.300 0.040 0.000 1.154 530 P CA 1.682 64.770 63.100 -0.019 0.000 0.865 530 P CB 0.254 32.023 31.700 0.114 0.000 0.789 531 E N -1.314 118.943 120.200 0.095 0.000 3.385 531 E HA 0.423 4.775 4.350 0.004 0.000 0.206 531 E C 0.615 177.273 176.600 0.097 0.000 0.997 531 E CA -0.102 56.349 56.400 0.086 0.000 1.278 531 E CB 0.028 29.773 29.700 0.075 0.000 1.165 531 E HN 0.087 nan 8.360 nan 0.000 0.452 532 G N 0.915 109.787 108.800 0.121 0.000 2.749 532 G HA2 0.064 4.026 3.960 0.004 0.000 0.242 532 G HA3 0.064 4.026 3.960 0.004 0.000 0.242 532 G C -0.087 174.833 174.900 0.033 0.000 1.364 532 G CA -0.393 44.737 45.100 0.050 0.000 0.888 532 G HN 0.936 nan 8.290 nan 0.000 0.566 533 A N -1.248 121.482 122.820 -0.151 0.000 2.574 533 A HA 0.615 4.937 4.320 0.004 0.000 0.298 533 A C -0.374 177.004 177.584 -0.344 0.000 0.987 533 A CA 0.578 52.513 52.037 -0.170 0.000 0.678 533 A CB 0.286 19.241 19.000 -0.074 0.000 1.296 533 A HN 1.865 nan 8.150 nan 0.000 0.420 534 N N 1.468 119.990 118.700 -0.298 0.000 2.448 534 N HA 0.462 5.204 4.740 0.004 0.000 0.250 534 N C -0.491 174.702 175.510 -0.528 0.000 1.136 534 N CA -0.221 52.603 53.050 -0.376 0.000 0.953 534 N CB 0.002 38.334 38.487 -0.260 0.000 1.251 534 N HN 0.543 nan 8.380 nan 0.000 0.502 535 L N 1.666 122.406 121.223 -0.806 0.000 2.387 535 L HA 0.444 4.786 4.340 0.004 0.000 0.266 535 L C 0.108 176.346 176.870 -1.054 0.000 1.059 535 L CA -0.668 53.590 54.840 -0.970 0.000 0.801 535 L CB 1.713 43.049 42.059 -1.205 0.000 1.223 535 L HN 0.399 nan 8.230 nan 0.000 0.456 536 S N 1.952 116.968 115.700 -1.140 0.000 2.736 536 S HA 0.526 4.998 4.470 0.004 0.000 0.285 536 S C -1.248 172.634 174.600 -1.197 0.000 1.163 536 S CA -0.423 57.020 58.200 -1.262 0.000 1.025 536 S CB 1.683 63.757 63.200 -1.876 0.000 1.030 536 S HN 0.344 nan 8.310 nan 0.000 0.486 537 L N 3.474 124.279 121.223 -0.697 0.000 2.341 537 L HA 0.877 5.219 4.340 0.004 0.000 0.278 537 L C -0.495 176.196 176.870 -0.299 0.000 1.005 537 L CA 0.132 54.704 54.840 -0.448 0.000 0.818 537 L CB 1.857 43.825 42.059 -0.152 0.000 1.259 537 L HN 0.557 nan 8.230 nan 0.000 0.418 538 S N 1.706 117.266 115.700 -0.234 0.000 2.614 538 S HA 0.617 5.089 4.470 0.004 0.000 0.288 538 S C 0.132 174.722 174.600 -0.018 0.000 1.137 538 S CA 0.162 58.325 58.200 -0.061 0.000 0.992 538 S CB 1.186 64.429 63.200 0.072 0.000 1.026 538 S HN 0.852 nan 8.310 nan 0.000 0.486 539 T N 1.306 115.890 114.554 0.050 0.000 3.200 539 T HA 0.356 4.708 4.350 0.004 0.000 0.284 539 T C 0.366 175.133 174.700 0.112 0.000 1.009 539 T CA -0.353 61.814 62.100 0.111 0.000 0.907 539 T CB -0.098 68.852 68.868 0.136 0.000 1.120 539 T HN 0.630 nan 8.240 nan 0.000 0.534 540 Q N 1.497 121.352 119.800 0.091 0.000 2.535 540 Q HA 0.376 4.718 4.340 0.004 0.000 0.228 540 Q C 0.091 176.157 176.000 0.110 0.000 1.062 540 Q CA -0.240 55.617 55.803 0.090 0.000 0.967 540 Q CB 0.610 29.394 28.738 0.076 0.000 1.273 540 Q HN 0.375 nan 8.270 nan 0.000 0.554 541 S N 0.320 116.080 115.700 0.100 0.000 2.537 541 S HA 0.160 4.632 4.470 0.004 0.000 0.275 541 S C -0.874 173.788 174.600 0.103 0.000 1.272 541 S CA -0.438 57.830 58.200 0.113 0.000 1.050 541 S CB 0.468 63.722 63.200 0.091 0.000 0.961 541 S HN 0.388 nan 8.310 nan 0.000 0.496 542 Q N 1.944 121.819 119.800 0.124 0.000 2.387 542 Q HA 0.646 4.988 4.340 0.004 0.000 0.273 542 Q C -1.204 174.854 176.000 0.097 0.000 1.089 542 Q CA -1.146 54.715 55.803 0.097 0.000 0.824 542 Q CB 1.996 30.786 28.738 0.087 0.000 1.367 542 Q HN 0.686 nan 8.270 nan 0.000 0.443 543 K N -0.898 119.540 120.400 0.064 0.000 2.499 543 K HA 0.932 5.254 4.320 0.004 0.000 0.277 543 K C -0.676 175.927 176.600 0.006 0.000 1.025 543 K CA -0.733 55.582 56.287 0.045 0.000 0.900 543 K CB 1.406 33.929 32.500 0.037 0.000 1.494 543 K HN 0.781 nan 8.250 nan 0.000 0.442 544 G N -0.012 108.770 108.800 -0.030 0.000 2.339 544 G HA2 0.326 4.288 3.960 0.004 0.000 0.302 544 G HA3 0.326 4.288 3.960 0.004 0.000 0.302 544 G C -2.007 172.837 174.900 -0.094 0.000 1.425 544 G CA -0.622 44.398 45.100 -0.133 0.000 0.899 544 G HN 1.078 nan 8.290 nan 0.000 0.619 545 N N -1.724 116.909 118.700 -0.111 0.000 2.432 545 N HA 0.564 5.306 4.740 0.004 0.000 0.292 545 N C 0.414 176.061 175.510 0.229 0.000 1.193 545 N CA -1.164 51.940 53.050 0.089 0.000 0.878 545 N CB 1.195 39.786 38.487 0.174 0.000 1.252 545 N HN 0.573 nan 8.380 nan 0.000 0.520 546 W N -0.798 120.652 121.300 0.250 0.000 2.465 546 W HA 0.082 4.744 4.660 0.004 0.000 0.268 546 W C 1.574 178.236 176.519 0.237 0.000 1.242 546 W CA 0.004 57.474 57.345 0.207 0.000 1.248 546 W CB -0.362 29.178 29.460 0.133 0.000 1.118 546 W HN 0.611 nan 8.180 nan 0.000 0.587 547 F N 1.546 121.711 119.950 0.358 0.000 2.102 547 F HA -0.305 4.224 4.527 0.004 0.000 0.298 547 F C 2.915 178.831 175.800 0.194 0.000 1.105 547 F CA 2.259 60.404 58.000 0.242 0.000 1.239 547 F CB -0.874 38.230 39.000 0.172 0.000 0.991 547 F HN 0.047 nan 8.300 nan 0.000 0.474 548 H N 1.030 120.126 119.070 0.043 0.000 2.567 548 H HA -0.060 4.498 4.556 0.003 0.000 0.276 548 H C 1.308 176.487 175.328 -0.248 0.000 1.016 548 H CA 1.500 57.475 56.048 -0.121 0.000 1.186 548 H CB -1.223 28.552 29.762 0.022 0.000 1.351 548 H HN 0.594 nan 8.280 nan 0.000 0.605 549 I N -3.843 116.480 120.570 -0.413 0.000 4.338 549 I HA 0.358 4.530 4.170 0.004 0.000 0.329 549 I C -0.132 175.816 176.117 -0.282 0.000 1.378 549 I CA -0.307 60.680 61.300 -0.522 0.000 1.170 549 I CB 0.576 38.226 38.000 -0.583 0.000 1.206 549 I HN -0.009 nan 8.210 nan 0.000 0.432 550 N N 1.919 120.511 118.700 -0.179 0.000 3.151 550 N HA 0.141 4.883 4.740 0.004 0.000 0.219 550 N C -0.595 174.849 175.510 -0.111 0.000 1.434 550 N CA -0.184 52.824 53.050 -0.070 0.000 0.767 550 N CB 0.175 38.754 38.487 0.152 0.000 1.564 550 N HN 0.198 nan 8.380 nan 0.000 0.612 551 N N -0.211 118.281 118.700 -0.347 0.000 2.580 551 N HA -0.115 4.627 4.740 0.004 0.000 0.193 551 N C 0.517 176.028 175.510 0.002 0.000 1.075 551 N CA 0.832 53.618 53.050 -0.440 0.000 0.921 551 N CB 0.211 38.491 38.487 -0.345 0.000 0.950 551 N HN 0.264 nan 8.380 nan 0.000 0.449 552 S N -0.693 115.000 115.700 -0.011 0.000 2.605 552 S HA 0.097 4.569 4.470 0.004 0.000 0.217 552 S C -0.224 174.182 174.600 -0.323 0.000 0.958 552 S CA -0.035 58.101 58.200 -0.107 0.000 0.919 552 S CB 0.123 63.217 63.200 -0.177 0.000 0.780 552 S HN 0.314 nan 8.310 nan 0.000 0.507 553 H N 0.072 119.244 119.070 0.171 0.000 2.855 553 H HA 0.331 4.889 4.556 0.004 0.000 0.363 553 H C -0.001 175.491 175.328 0.274 0.000 1.185 553 H CA -0.724 55.425 56.048 0.167 0.000 1.174 553 H CB 1.234 31.066 29.762 0.118 0.000 1.857 553 H HN 0.100 nan 8.280 nan 0.000 0.565 554 S N 0.140 116.040 115.700 0.333 0.000 2.561 554 S HA -0.079 4.393 4.470 0.004 0.000 0.294 554 S C 0.885 175.672 174.600 0.310 0.000 1.294 554 S CA 0.078 58.432 58.200 0.258 0.000 1.055 554 S CB 0.231 63.554 63.200 0.206 0.000 0.819 554 S HN 0.543 nan 8.310 nan 0.000 0.503 555 K N 2.018 122.508 120.400 0.150 0.000 2.404 555 K HA 0.110 4.432 4.320 0.004 0.000 0.194 555 K C -0.291 176.363 176.600 0.090 0.000 1.023 555 K CA -0.108 56.229 56.287 0.083 0.000 1.094 555 K CB 0.070 32.463 32.500 -0.179 0.000 0.841 555 K HN 0.570 nan 8.250 nan 0.000 0.523 556 D N 2.896 123.366 120.400 0.117 0.000 2.455 556 D HA -0.060 4.582 4.640 0.004 0.000 0.241 556 D C -0.060 176.311 176.300 0.118 0.000 1.138 556 D CA 0.371 54.430 54.000 0.099 0.000 0.877 556 D CB 0.652 41.516 40.800 0.106 0.000 1.187 556 D HN 0.150 nan 8.370 nan 0.000 0.451 557 E N 1.202 121.446 120.200 0.072 0.000 2.344 557 E HA 0.225 4.577 4.350 0.004 0.000 0.270 557 E C -0.638 176.007 176.600 0.076 0.000 1.021 557 E CA -0.663 55.771 56.400 0.056 0.000 0.887 557 E CB 0.762 30.480 29.700 0.029 0.000 0.997 557 E HN 0.252 nan 8.360 nan 0.000 0.429 558 V N 1.528 121.484 119.914 0.070 0.000 2.513 558 V HA 0.669 4.791 4.120 0.004 0.000 0.299 558 V C -0.450 175.692 176.094 0.080 0.000 1.035 558 V CA -0.625 61.728 62.300 0.089 0.000 0.889 558 V CB 1.710 33.595 31.823 0.104 0.000 0.988 558 V HN 0.577 nan 8.190 nan 0.000 0.440 559 S N 2.373 118.126 115.700 0.089 0.000 2.638 559 S HA 1.030 5.502 4.470 0.004 0.000 0.302 559 S C 0.095 174.776 174.600 0.135 0.000 1.096 559 S CA -0.181 58.079 58.200 0.101 0.000 0.953 559 S CB 1.805 65.046 63.200 0.069 0.000 1.107 559 S HN 1.740 nan 8.310 nan 0.000 0.503 560 G N 0.677 109.594 108.800 0.195 0.000 2.442 560 G HA2 0.438 4.400 3.960 0.004 0.000 0.296 560 G HA3 0.438 4.400 3.960 0.004 0.000 0.296 560 G C -2.423 172.673 174.900 0.327 0.000 1.564 560 G CA -0.856 44.398 45.100 0.256 0.000 0.828 560 G HN 0.485 nan 8.290 nan 0.000 0.571 561 D N 0.220 120.787 120.400 0.279 0.000 2.312 561 D HA 0.465 5.107 4.640 0.004 0.000 0.252 561 D C 0.012 176.555 176.300 0.404 0.000 1.150 561 D CA 0.210 54.371 54.000 0.269 0.000 0.870 561 D CB 1.930 42.847 40.800 0.196 0.000 1.153 561 D HN 0.203 nan 8.370 nan 0.000 0.457 562 V N 3.470 123.562 119.914 0.296 0.000 2.540 562 V HA 0.248 4.370 4.120 0.004 0.000 0.302 562 V C -0.461 175.759 176.094 0.209 0.000 1.035 562 V CA -1.055 61.399 62.300 0.256 0.000 0.873 562 V CB 1.687 33.583 31.823 0.123 0.000 0.992 562 V HN 0.358 nan 8.190 nan 0.000 0.428 563 F N 5.450 125.423 119.950 0.039 0.000 2.438 563 F HA 0.506 5.034 4.527 0.003 0.000 0.360 563 F C 0.180 175.961 175.800 -0.033 0.000 1.118 563 F CA -0.183 57.754 58.000 -0.106 0.000 1.164 563 F CB 0.273 39.055 39.000 -0.363 0.000 1.131 563 F HN 0.424 nan 8.300 nan 0.000 0.527 564 K N 7.334 127.483 120.400 -0.418 0.000 2.535 564 K HA 0.530 4.852 4.320 0.004 0.000 0.253 564 K C -2.202 174.174 176.600 -0.373 0.000 0.953 564 K CA -0.908 55.223 56.287 -0.260 0.000 0.863 564 K CB 1.198 33.718 32.500 0.033 0.000 1.111 564 K HN 0.669 nan 8.250 nan 0.000 0.431 565 L N 6.298 127.233 121.223 -0.481 0.000 2.376 565 L HA 0.710 5.052 4.340 0.004 0.000 0.275 565 L C -1.768 174.998 176.870 -0.173 0.000 0.987 565 L CA -0.094 54.441 54.840 -0.509 0.000 0.828 565 L CB 0.767 42.348 42.059 -0.797 0.000 1.249 565 L HN 0.744 nan 8.230 nan 0.000 0.409 566 W N 4.359 125.448 121.300 -0.352 0.000 3.018 566 W HA 0.808 5.471 4.660 0.004 0.000 0.352 566 W C -1.927 174.414 176.519 -0.296 0.000 1.230 566 W CA -1.161 56.002 57.345 -0.304 0.000 1.162 566 W CB 0.612 29.912 29.460 -0.267 0.000 1.483 566 W HN 0.366 nan 8.180 nan 0.000 0.584 567 I N 2.893 123.439 120.570 -0.040 0.000 2.412 567 I HA 0.267 4.439 4.170 0.004 0.000 0.296 567 I C -0.472 175.532 176.117 -0.187 0.000 0.987 567 I CA -1.123 60.047 61.300 -0.217 0.000 1.180 567 I CB 1.338 39.209 38.000 -0.214 0.000 1.340 567 I HN 0.367 nan 8.210 nan 0.000 0.455 568 N N 5.288 123.825 118.700 -0.272 0.000 2.469 568 N HA 0.247 4.989 4.740 0.004 0.000 0.253 568 N C 0.269 175.622 175.510 -0.262 0.000 0.970 568 N CA -0.445 52.502 53.050 -0.173 0.000 0.940 568 N CB 1.215 39.644 38.487 -0.097 0.000 1.128 568 N HN 0.564 nan 8.380 nan 0.000 0.503 569 H N 1.162 120.250 119.070 0.030 0.000 2.563 569 H HA 0.155 4.713 4.556 0.003 0.000 0.264 569 H C 1.409 176.736 175.328 -0.002 0.000 0.957 569 H CA 0.622 56.683 56.048 0.022 0.000 1.173 569 H CB 0.674 30.459 29.762 0.040 0.000 1.420 569 H HN 0.813 nan 8.280 nan 0.000 0.551 570 G N 0.427 109.268 108.800 0.070 0.000 2.712 570 G HA2 -0.028 3.934 3.960 0.004 0.000 0.683 570 G HA3 -0.028 3.934 3.960 0.004 0.000 0.683 570 G C -0.398 174.515 174.900 0.022 0.000 1.320 570 G CA -0.435 44.682 45.100 0.028 0.000 0.847 570 G HN 0.542 nan 8.290 nan 0.000 0.553 571 A N -0.004 122.815 122.820 -0.002 0.000 2.371 571 A HA 0.757 5.079 4.320 0.004 0.000 0.257 571 A C 1.313 178.890 177.584 -0.012 0.000 1.089 571 A CA 0.855 52.882 52.037 -0.017 0.000 0.794 571 A CB 0.076 19.061 19.000 -0.024 0.000 1.029 571 A HN 1.850 nan 8.150 nan 0.000 0.488 572 R N -0.159 120.328 120.500 -0.021 0.000 3.092 572 R HA -0.131 4.211 4.340 0.004 0.000 0.245 572 R C -2.307 173.984 176.300 -0.014 0.000 0.881 572 R CA 0.636 56.724 56.100 -0.021 0.000 0.614 572 R CB -1.768 28.520 30.300 -0.020 0.000 1.128 572 R HN 0.704 nan 8.270 nan 0.000 0.483 573 P HA 0.053 nan 4.420 nan 0.000 0.274 573 P C -0.686 176.598 177.300 -0.027 0.000 1.237 573 P CA -0.018 63.078 63.100 -0.007 0.000 0.793 573 P CB 0.947 32.646 31.700 -0.002 0.000 0.977 574 E N 1.719 121.904 120.200 -0.025 0.000 2.279 574 E HA 0.165 4.517 4.350 0.004 0.000 0.252 574 E C -0.410 176.165 176.600 -0.041 0.000 0.894 574 E CA -0.580 55.800 56.400 -0.034 0.000 0.785 574 E CB -0.004 29.681 29.700 -0.025 0.000 1.237 574 E HN 0.400 nan 8.360 nan 0.000 0.418 575 N N 2.440 121.104 118.700 -0.060 0.000 2.735 575 N HA -0.235 4.507 4.740 0.004 0.000 0.248 575 N C -1.171 174.299 175.510 -0.066 0.000 1.083 575 N CA 0.992 53.999 53.050 -0.071 0.000 0.703 575 N CB -0.938 37.515 38.487 -0.056 0.000 1.005 575 N HN 0.597 nan 8.380 nan 0.000 0.550 576 A N 0.082 122.857 122.820 -0.075 0.000 2.313 576 A HA 0.564 4.886 4.320 0.004 0.000 0.261 576 A C 0.623 178.155 177.584 -0.087 0.000 1.090 576 A CA 0.478 52.487 52.037 -0.047 0.000 0.807 576 A CB 0.531 19.509 19.000 -0.036 0.000 1.055 576 A HN 0.594 nan 8.150 nan 0.000 0.492 577 Q N -0.976 118.829 119.800 0.007 0.000 2.693 577 Q HA 0.754 5.096 4.340 0.004 0.000 0.306 577 Q C -1.624 174.509 176.000 0.221 0.000 0.969 577 Q CA -0.826 54.962 55.803 -0.025 0.000 0.757 577 Q CB 1.652 30.352 28.738 -0.064 0.000 1.494 577 Q HN 1.192 nan 8.270 nan 0.000 0.459 578 Y N -2.717 117.681 120.300 0.163 0.000 2.624 578 Y HA 0.865 5.417 4.550 0.003 0.000 0.334 578 Y C -2.148 173.850 175.900 0.164 0.000 1.155 578 Y CA -0.841 57.404 58.100 0.242 0.000 1.046 578 Y CB 1.402 40.094 38.460 0.385 0.000 1.316 578 Y HN 0.964 nan 8.280 nan 0.000 0.457 579 A N 2.805 125.925 122.820 0.501 0.000 2.466 579 A HA 0.707 5.029 4.320 0.004 0.000 0.284 579 A C -2.265 175.533 177.584 0.355 0.000 1.049 579 A CA -0.618 51.603 52.037 0.306 0.000 0.760 579 A CB 0.386 19.477 19.000 0.151 0.000 1.274 579 A HN 1.506 nan 8.150 nan 0.000 0.412 580 Y N 0.251 120.660 120.300 0.181 0.000 2.513 580 Y HA 0.825 5.377 4.550 0.003 0.000 0.340 580 Y C -1.332 174.592 175.900 0.040 0.000 1.055 580 Y CA -1.593 56.473 58.100 -0.055 0.000 1.020 580 Y CB 1.057 39.387 38.460 -0.217 0.000 1.301 580 Y HN 0.472 nan 8.280 nan 0.000 0.453 581 I N 4.186 124.871 120.570 0.192 0.000 2.404 581 I HA 0.495 4.667 4.170 0.004 0.000 0.293 581 I C -0.830 175.389 176.117 0.170 0.000 0.992 581 I CA -1.338 60.072 61.300 0.183 0.000 1.149 581 I CB 1.932 40.089 38.000 0.262 0.000 1.315 581 I HN 0.500 nan 8.210 nan 0.000 0.446 582 V N 7.432 127.417 119.914 0.119 0.000 2.394 582 V HA 0.318 4.440 4.120 0.004 0.000 0.282 582 V C -0.257 175.757 176.094 -0.133 0.000 1.031 582 V CA -0.492 61.819 62.300 0.018 0.000 0.881 582 V CB 1.393 33.360 31.823 0.241 0.000 0.982 582 V HN 0.390 nan 8.190 nan 0.000 0.451 583 L N 8.094 129.165 121.223 -0.252 0.000 2.337 583 L HA 0.493 4.835 4.340 0.004 0.000 0.269 583 L C -2.545 174.150 176.870 -0.291 0.000 1.018 583 L CA -1.378 53.291 54.840 -0.285 0.000 0.876 583 L CB 1.076 42.909 42.059 -0.376 0.000 1.236 583 L HN 0.419 nan 8.230 nan 0.000 0.436 584 P HA 0.372 nan 4.420 nan 0.000 0.278 584 P C 0.752 177.964 177.300 -0.147 0.000 1.238 584 P CA -0.146 62.774 63.100 -0.301 0.000 0.794 584 P CB 1.264 32.578 31.700 -0.643 0.000 0.955 585 G N 2.234 110.996 108.800 -0.064 0.000 2.204 585 G HA2 -0.172 3.790 3.960 0.004 0.000 0.244 585 G HA3 -0.172 3.790 3.960 0.004 0.000 0.244 585 G C -0.200 174.668 174.900 -0.053 0.000 1.062 585 G CA -0.627 44.464 45.100 -0.015 0.000 0.798 585 G HN 0.421 nan 8.290 nan 0.000 0.496 586 I N 1.118 121.630 120.570 -0.095 0.000 2.312 586 I HA 0.231 4.403 4.170 0.004 0.000 0.291 586 I C 0.674 176.739 176.117 -0.086 0.000 1.031 586 I CA -0.500 60.731 61.300 -0.116 0.000 1.293 586 I CB 1.028 38.926 38.000 -0.170 0.000 1.403 586 I HN 0.095 nan 8.210 nan 0.000 0.484 587 N N 5.774 124.433 118.700 -0.070 0.000 2.236 587 N HA 0.117 4.859 4.740 0.004 0.000 0.196 587 N C -0.085 175.394 175.510 -0.051 0.000 1.114 587 N CA 0.249 53.269 53.050 -0.051 0.000 0.859 587 N CB 1.020 39.487 38.487 -0.033 0.000 0.982 587 N HN 0.529 nan 8.380 nan 0.000 0.493 588 K N 0.018 120.375 120.400 -0.072 0.000 2.550 588 K HA 0.247 4.569 4.320 0.004 0.000 0.252 588 K C -2.195 174.338 176.600 -0.112 0.000 0.943 588 K CA -1.509 54.738 56.287 -0.067 0.000 0.806 588 K CB 3.014 35.483 32.500 -0.051 0.000 1.289 588 K HN -0.349 nan 8.250 nan 0.000 0.435 589 P HA -0.257 nan 4.420 nan 0.000 0.218 589 P C 0.335 177.489 177.300 -0.244 0.000 1.154 589 P CA 1.556 64.557 63.100 -0.166 0.000 0.872 589 P CB 0.315 32.011 31.700 -0.007 0.000 0.790 590 E N -0.419 119.702 120.200 -0.133 0.000 2.209 590 E HA -0.204 4.148 4.350 0.004 0.000 0.196 590 E C 1.852 178.360 176.600 -0.153 0.000 0.993 590 E CA 1.016 57.347 56.400 -0.115 0.000 0.819 590 E CB -0.587 29.077 29.700 -0.059 0.000 0.745 590 E HN 0.468 nan 8.360 nan 0.000 0.477 591 E N 0.240 120.335 120.200 -0.175 0.000 2.150 591 E HA -0.135 4.217 4.350 0.004 0.000 0.193 591 E C 2.037 178.492 176.600 -0.242 0.000 0.985 591 E CA 1.240 57.538 56.400 -0.170 0.000 0.814 591 E CB -0.095 29.512 29.700 -0.155 0.000 0.752 591 E HN 0.531 nan 8.360 nan 0.000 0.466 592 I N -2.473 117.849 120.570 -0.414 0.000 4.035 592 I HA 0.128 4.300 4.170 0.004 0.000 0.321 592 I C 2.102 177.839 176.117 -0.633 0.000 1.289 592 I CA -0.093 60.868 61.300 -0.566 0.000 1.236 592 I CB 0.131 37.673 38.000 -0.763 0.000 1.076 592 I HN -0.176 nan 8.210 nan 0.000 0.418 593 K N 3.040 123.090 120.400 -0.583 0.000 2.097 593 K HA -0.114 4.208 4.320 0.004 0.000 0.206 593 K C 1.658 178.216 176.600 -0.071 0.000 1.049 593 K CA 1.956 58.055 56.287 -0.314 0.000 0.933 593 K CB -0.011 32.416 32.500 -0.121 0.000 0.717 593 K HN 0.475 nan 8.250 nan 0.000 0.442 594 K N 0.087 120.440 120.400 -0.079 0.000 2.675 594 K HA 0.020 4.342 4.320 0.004 0.000 0.213 594 K C 0.970 177.551 176.600 -0.032 0.000 1.074 594 K CA -0.137 56.134 56.287 -0.027 0.000 1.172 594 K CB -0.712 nan 32.500 nan 0.000 0.927 594 K HN 0.246 nan 8.250 nan 0.000 0.471 595 Y N 0.821 120.989 120.300 -0.219 0.000 2.314 595 Y HA -0.102 4.452 4.550 0.007 0.000 0.294 595 Y C 2.648 178.364 175.900 -0.307 0.000 1.119 595 Y CA 1.607 59.517 58.100 -0.315 0.000 1.179 595 Y CB -0.430 37.739 38.460 -0.484 0.000 1.025 595 Y HN 0.492 nan 8.280 nan 0.000 0.541 596 N N 0.301 118.929 118.700 -0.120 0.000 2.112 596 N HA -0.267 4.475 4.740 0.004 0.000 0.200 596 N C 1.811 177.231 175.510 -0.151 0.000 1.011 596 N CA 1.867 54.913 53.050 -0.006 0.000 0.891 596 N CB -1.855 nan 38.487 nan 0.000 1.060 596 N HN 0.468 nan 8.380 nan 0.000 0.478 597 G N -1.545 107.158 108.800 -0.162 0.000 3.678 597 G HA2 0.387 4.349 3.960 0.004 0.000 0.287 597 G HA3 0.387 4.349 3.960 0.004 0.000 0.287 597 G C 0.869 175.612 174.900 -0.262 0.000 1.280 597 G CA 1.266 46.264 45.100 -0.171 0.000 1.118 597 G HN 1.074 nan 8.290 nan 0.000 0.563 598 T N -4.867 109.418 114.554 -0.449 0.000 3.328 598 T HA 0.529 4.881 4.350 0.004 0.000 0.297 598 T C 0.941 175.208 174.700 -0.722 0.000 0.882 598 T CA 0.615 62.424 62.100 -0.484 0.000 0.906 598 T CB 0.181 68.821 68.868 -0.380 0.000 1.210 598 T HN 0.417 nan 8.240 nan 0.000 0.631 599 A N 2.733 124.988 122.820 -0.942 0.000 2.386 599 A HA 0.671 4.993 4.320 0.004 0.000 0.248 599 A C -2.353 174.887 177.584 -0.573 0.000 1.082 599 A CA -1.096 50.386 52.037 -0.926 0.000 0.789 599 A CB -0.429 18.061 19.000 -0.850 0.000 1.025 599 A HN 0.339 nan 8.150 nan 0.000 0.490 600 P HA 0.178 nan 4.420 nan 0.000 0.269 600 P C -0.515 176.601 177.300 -0.306 0.000 1.209 600 P CA -0.050 62.723 63.100 -0.545 0.000 0.776 600 P CB 0.455 31.869 31.700 -0.476 0.000 0.876 601 K N 1.908 122.143 120.400 -0.276 0.000 2.156 601 K HA 0.331 4.653 4.320 0.004 0.000 0.271 601 K C -0.955 175.587 176.600 -0.097 0.000 0.995 601 K CA -0.737 55.469 56.287 -0.135 0.000 0.890 601 K CB 0.727 33.179 32.500 -0.081 0.000 1.073 601 K HN 0.115 nan 8.250 nan 0.000 0.454 602 V N 7.153 127.018 119.914 -0.080 0.000 2.405 602 V HA 0.027 4.149 4.120 0.004 0.000 0.264 602 V C 1.296 177.339 176.094 -0.085 0.000 1.048 602 V CA 0.012 62.244 62.300 -0.113 0.000 0.966 602 V CB 0.689 32.460 31.823 -0.087 0.000 1.015 602 V HN 0.850 nan 8.190 nan 0.000 0.477 603 L N 4.119 125.281 121.223 -0.101 0.000 2.131 603 L HA 0.327 4.670 4.340 0.004 0.000 0.206 603 L C 0.991 177.814 176.870 -0.078 0.000 1.087 603 L CA 1.162 55.962 54.840 -0.068 0.000 0.767 603 L CB -0.069 41.953 42.059 -0.062 0.000 0.917 603 L HN 0.751 nan 8.230 nan 0.000 0.441 604 A N -0.388 122.366 122.820 -0.111 0.000 2.589 604 A HA 0.605 4.927 4.320 0.004 0.000 0.296 604 A C -1.352 176.170 177.584 -0.103 0.000 1.062 604 A CA -0.417 51.564 52.037 -0.093 0.000 0.686 604 A CB 1.320 20.265 19.000 -0.093 0.000 1.282 604 A HN 0.054 nan 8.150 nan 0.000 0.404 605 N N 0.656 119.309 118.700 -0.078 0.000 2.751 605 N HA 0.451 5.193 4.740 0.004 0.000 0.234 605 N C -0.807 174.657 175.510 -0.076 0.000 1.403 605 N CA 0.588 53.590 53.050 -0.081 0.000 0.747 605 N CB 1.164 39.593 38.487 -0.097 0.000 1.326 605 N HN 1.074 nan 8.380 nan 0.000 0.532 606 T N -1.161 113.359 114.554 -0.058 0.000 2.838 606 T HA 0.356 4.708 4.350 0.004 0.000 0.292 606 T C 0.902 175.551 174.700 -0.086 0.000 1.113 606 T CA -0.748 61.311 62.100 -0.068 0.000 1.008 606 T CB 0.800 69.641 68.868 -0.044 0.000 1.259 606 T HN 0.171 nan 8.240 nan 0.000 0.520 607 N N -0.159 118.458 118.700 -0.138 0.000 2.626 607 N HA -0.017 4.725 4.740 0.004 0.000 0.193 607 N C 0.977 176.367 175.510 -0.201 0.000 1.213 607 N CA 0.476 53.373 53.050 -0.256 0.000 0.914 607 N CB -0.315 38.030 38.487 -0.236 0.000 0.994 607 N HN 0.743 nan 8.380 nan 0.000 0.447 608 Q N -1.266 118.531 119.800 -0.004 0.000 2.342 608 Q HA 0.314 4.656 4.340 0.004 0.000 0.261 608 Q C -0.735 175.396 176.000 0.218 0.000 0.841 608 Q CA -0.111 55.767 55.803 0.124 0.000 0.969 608 Q CB 1.033 29.815 28.738 0.072 0.000 1.136 608 Q HN 0.271 nan 8.270 nan 0.000 0.528 609 L N 1.148 122.444 121.223 0.121 0.000 2.543 609 L HA 0.355 4.697 4.340 0.004 0.000 0.265 609 L C -2.029 174.821 176.870 -0.034 0.000 0.945 609 L CA -0.096 54.725 54.840 -0.033 0.000 0.869 609 L CB 2.168 44.145 42.059 -0.136 0.000 1.294 609 L HN -0.097 nan 8.230 nan 0.000 0.405 610 Q N 3.965 123.740 119.800 -0.043 0.000 2.310 610 Q HA 0.922 5.264 4.340 0.004 0.000 0.270 610 Q C -1.241 174.761 176.000 0.004 0.000 1.025 610 Q CA -0.716 55.103 55.803 0.027 0.000 0.772 610 Q CB 2.456 31.317 28.738 0.204 0.000 1.253 610 Q HN 0.836 nan 8.270 nan 0.000 0.450 611 A N 1.784 124.479 122.820 -0.209 0.000 2.604 611 A HA 0.821 5.144 4.320 0.004 0.000 0.295 611 A C -1.496 175.812 177.584 -0.461 0.000 1.067 611 A CA -0.485 51.379 52.037 -0.289 0.000 0.683 611 A CB 1.708 20.597 19.000 -0.184 0.000 1.281 611 A HN 0.402 nan 8.150 nan 0.000 0.407 612 V N 1.074 120.732 119.914 -0.426 0.000 2.876 612 V HA 0.607 4.729 4.120 0.004 0.000 0.312 612 V C -1.536 174.597 176.094 0.066 0.000 1.085 612 V CA -0.540 61.609 62.300 -0.252 0.000 0.945 612 V CB 2.100 33.704 31.823 -0.364 0.000 1.017 612 V HN 0.958 nan 8.190 nan 0.000 0.428 613 Y N 3.214 123.451 120.300 -0.105 0.000 2.331 613 Y HA 0.519 5.068 4.550 -0.001 0.000 0.334 613 Y C -0.522 175.284 175.900 -0.157 0.000 0.960 613 Y CA -1.160 56.897 58.100 -0.071 0.000 1.130 613 Y CB 1.127 39.544 38.460 -0.071 0.000 1.164 613 Y HN 0.763 nan 8.280 nan 0.000 0.458 614 H N 7.223 125.997 119.070 -0.494 0.000 2.685 614 H HA 0.160 4.720 4.556 0.006 0.000 0.286 614 H C 0.808 175.597 175.328 -0.898 0.000 1.102 614 H CA 0.147 55.741 56.048 -0.756 0.000 1.254 614 H CB 1.257 30.533 29.762 -0.811 0.000 1.397 614 H HN 0.886 nan 8.280 nan 0.000 0.473 615 Q N 3.153 122.286 119.800 -1.112 0.000 2.050 615 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 615 Q C 1.358 177.186 176.000 -0.287 0.000 0.980 615 Q CA 1.403 56.722 55.803 -0.808 0.000 0.840 615 Q CB 0.444 28.831 28.738 -0.586 0.000 0.898 615 Q HN 0.711 nan 8.270 nan 0.000 0.424 616 Q N 0.135 119.800 119.800 -0.226 0.000 2.061 616 Q HA -0.093 4.249 4.340 0.004 0.000 0.204 616 Q C 2.260 178.320 176.000 0.100 0.000 0.984 616 Q CA 1.110 56.908 55.803 -0.008 0.000 0.846 616 Q CB -0.403 28.366 28.738 0.051 0.000 0.902 616 Q HN 0.399 nan 8.270 nan 0.000 0.421 617 L N 0.449 121.809 121.223 0.229 0.000 2.492 617 L HA -0.023 4.319 4.340 0.004 0.000 0.223 617 L C 0.091 176.983 176.870 0.036 0.000 1.132 617 L CA 0.096 54.934 54.840 -0.004 0.000 0.850 617 L CB -0.133 41.736 42.059 -0.317 0.000 0.966 617 L HN 0.225 nan 8.230 nan 0.000 0.454 618 D N 0.832 121.285 120.400 0.087 0.000 2.705 618 D HA -0.246 4.397 4.640 0.004 0.000 0.240 618 D C -0.173 176.252 176.300 0.208 0.000 1.137 618 D CA 0.776 54.902 54.000 0.209 0.000 0.677 618 D CB -0.437 40.472 40.800 0.181 0.000 1.049 618 D HN 0.225 nan 8.370 nan 0.000 0.427 619 M N 0.324 120.061 119.600 0.228 0.000 2.446 619 M HA 0.560 5.042 4.480 0.004 0.000 0.294 619 M C -1.560 174.934 176.300 0.322 0.000 1.158 619 M CA -0.870 54.530 55.300 0.167 0.000 0.899 619 M CB 2.164 34.767 32.600 0.004 0.000 1.687 619 M HN -0.153 nan 8.290 nan 0.000 0.455 620 V N 3.783 123.837 119.914 0.233 0.000 2.495 620 V HA 0.487 4.609 4.120 0.004 0.000 0.298 620 V C -0.900 175.334 176.094 0.233 0.000 1.031 620 V CA -0.512 61.931 62.300 0.239 0.000 0.871 620 V CB 1.989 33.885 31.823 0.122 0.000 0.988 620 V HN 0.873 nan 8.190 nan 0.000 0.432 621 Q N 2.476 122.446 119.800 0.282 0.000 2.321 621 Q HA 0.821 5.164 4.340 0.004 0.000 0.270 621 Q C -0.805 175.390 176.000 0.324 0.000 1.032 621 Q CA -0.467 55.526 55.803 0.316 0.000 0.784 621 Q CB 2.489 31.481 28.738 0.424 0.000 1.264 621 Q HN 0.943 nan 8.270 nan 0.000 0.448 622 A N 3.115 126.103 122.820 0.281 0.000 2.486 622 A HA 0.694 5.016 4.320 0.004 0.000 0.300 622 A C -1.420 176.235 177.584 0.118 0.000 1.048 622 A CA -0.568 51.563 52.037 0.157 0.000 0.696 622 A CB 1.298 20.275 19.000 -0.039 0.000 1.278 622 A HN 0.597 nan 8.150 nan 0.000 0.405 623 I N 2.105 122.650 120.570 -0.042 0.000 2.382 623 I HA 0.327 4.499 4.170 0.004 0.000 0.285 623 I C -1.344 174.563 176.117 -0.350 0.000 1.007 623 I CA -0.291 60.928 61.300 -0.136 0.000 1.142 623 I CB 0.509 38.339 38.000 -0.284 0.000 1.289 623 I HN 0.509 nan 8.210 nan 0.000 0.453 624 F N 5.901 125.809 119.950 -0.069 0.000 2.334 624 F HA 0.305 4.835 4.527 0.004 0.000 0.367 624 F C 0.966 176.757 175.800 -0.016 0.000 1.115 624 F CA -0.363 57.626 58.000 -0.018 0.000 1.116 624 F CB 0.577 39.622 39.000 0.075 0.000 1.230 624 F HN 0.359 nan 8.300 nan 0.000 0.484 625 Y N 0.516 120.873 120.300 0.095 0.000 2.439 625 Y HA -0.020 4.531 4.550 0.002 0.000 0.292 625 Y C 1.426 177.403 175.900 0.128 0.000 1.130 625 Y CA 0.616 58.660 58.100 -0.094 0.000 1.254 625 Y CB 0.118 38.376 38.460 -0.338 0.000 1.000 625 Y HN 0.489 nan 8.280 nan 0.000 0.554 626 T N -3.077 111.658 114.554 0.302 0.000 2.843 626 T HA 0.747 5.099 4.350 0.004 0.000 0.302 626 T C -0.418 174.425 174.700 0.238 0.000 1.232 626 T CA -0.869 61.370 62.100 0.232 0.000 1.009 626 T CB 1.369 70.335 68.868 0.163 0.000 1.254 626 T HN 0.111 nan 8.240 nan 0.000 0.504 627 A N 0.210 123.125 122.820 0.159 0.000 2.561 627 A HA 0.631 4.953 4.320 0.004 0.000 0.234 627 A C 0.957 178.635 177.584 0.156 0.000 1.055 627 A CA 0.635 52.736 52.037 0.107 0.000 0.756 627 A CB -0.846 18.190 19.000 0.060 0.000 0.986 627 A HN 1.959 nan 8.150 nan 0.000 0.505 628 G N 0.724 109.617 108.800 0.155 0.000 2.340 628 G HA2 0.566 4.528 3.960 0.004 0.000 0.299 628 G HA3 0.566 4.528 3.960 0.004 0.000 0.299 628 G C -1.217 173.833 174.900 0.251 0.000 1.291 628 G CA -0.234 45.005 45.100 0.232 0.000 0.841 628 G HN 1.208 nan 8.290 nan 0.000 0.500 629 K N -1.326 119.243 120.400 0.281 0.000 2.477 629 K HA 0.840 5.163 4.320 0.004 0.000 0.255 629 K C -1.886 174.861 176.600 0.246 0.000 0.952 629 K CA -0.977 55.464 56.287 0.257 0.000 0.826 629 K CB 2.803 35.372 32.500 0.114 0.000 1.331 629 K HN 0.687 nan 8.250 nan 0.000 0.437 630 L N 0.636 121.994 121.223 0.225 0.000 2.381 630 L HA 0.504 4.846 4.340 0.004 0.000 0.268 630 L C -1.375 175.528 176.870 0.056 0.000 0.997 630 L CA -0.110 54.798 54.840 0.113 0.000 0.818 630 L CB 2.492 44.622 42.059 0.119 0.000 1.310 630 L HN 0.817 nan 8.230 nan 0.000 0.416 631 S N 3.213 118.920 115.700 0.011 0.000 2.449 631 S HA 0.860 5.332 4.470 0.004 0.000 0.310 631 S C -1.149 173.421 174.600 -0.051 0.000 1.096 631 S CA -0.545 57.647 58.200 -0.014 0.000 1.095 631 S CB 1.507 64.701 63.200 -0.010 0.000 1.007 631 S HN 0.638 nan 8.310 nan 0.000 0.474 632 V N 2.346 122.208 119.914 -0.088 0.000 2.950 632 V HA 0.613 4.735 4.120 0.004 0.000 0.295 632 V C -0.191 175.769 176.094 -0.224 0.000 1.297 632 V CA 0.070 62.264 62.300 -0.176 0.000 0.962 632 V CB 1.261 32.923 31.823 -0.268 0.000 1.081 632 V HN 1.592 nan 8.190 nan 0.000 0.432 633 A N 4.298 126.977 122.820 -0.234 0.000 2.783 633 A HA 0.135 4.457 4.320 0.004 0.000 0.292 633 A C 2.063 179.589 177.584 -0.097 0.000 1.495 633 A CA 2.141 54.070 52.037 -0.180 0.000 0.787 633 A CB -1.820 16.997 19.000 -0.304 0.000 1.017 633 A HN 3.076 nan 8.150 nan 0.000 0.516 634 G N -2.372 106.387 108.800 -0.069 0.000 2.176 634 G HA2 -0.130 3.832 3.960 0.004 0.000 0.253 634 G HA3 -0.130 3.832 3.960 0.004 0.000 0.253 634 G C 0.361 175.237 174.900 -0.040 0.000 0.979 634 G CA 0.754 45.828 45.100 -0.043 0.000 0.641 634 G HN 2.498 nan 8.290 nan 0.000 0.530 635 I N -3.326 117.212 120.570 -0.054 0.000 3.108 635 I HA 0.932 5.104 4.170 0.004 0.000 0.312 635 I C -0.732 175.367 176.117 -0.031 0.000 1.095 635 I CA -1.470 59.807 61.300 -0.038 0.000 1.000 635 I CB 2.379 40.355 38.000 -0.040 0.000 1.229 635 I HN 0.036 nan 8.210 nan 0.000 0.454 636 E N 3.243 123.436 120.200 -0.012 0.000 2.244 636 E HA 0.528 4.880 4.350 0.004 0.000 0.260 636 E C -1.687 174.925 176.600 0.021 0.000 0.884 636 E CA -0.699 55.705 56.400 0.007 0.000 0.777 636 E CB 1.975 31.680 29.700 0.009 0.000 1.197 636 E HN 0.650 nan 8.360 nan 0.000 0.416 637 I N 3.711 124.313 120.570 0.053 0.000 2.331 637 I HA 0.311 4.483 4.170 0.004 0.000 0.292 637 I C 0.157 176.322 176.117 0.081 0.000 0.998 637 I CA -0.297 61.044 61.300 0.069 0.000 1.267 637 I CB 1.413 39.489 38.000 0.125 0.000 1.386 637 I HN 0.529 nan 8.210 nan 0.000 0.476 638 E N 4.203 124.397 120.200 -0.011 0.000 2.312 638 E HA 0.570 4.922 4.350 0.004 0.000 0.267 638 E C -1.395 175.082 176.600 -0.205 0.000 0.894 638 E CA -0.555 55.803 56.400 -0.070 0.000 0.773 638 E CB 2.495 32.178 29.700 -0.028 0.000 1.241 638 E HN 0.534 nan 8.360 nan 0.000 0.432 639 T N 0.888 115.251 114.554 -0.318 0.000 2.916 639 T HA 0.173 4.525 4.350 0.004 0.000 0.305 639 T C -0.415 174.180 174.700 -0.174 0.000 1.119 639 T CA -0.580 61.328 62.100 -0.320 0.000 1.008 639 T CB 1.141 69.659 68.868 -0.585 0.000 1.129 639 T HN 0.582 nan 8.240 nan 0.000 0.480 640 D N 2.413 122.759 120.400 -0.090 0.000 2.340 640 D HA 0.182 4.824 4.640 0.004 0.000 0.217 640 D C 0.004 176.309 176.300 0.009 0.000 1.081 640 D CA -0.153 53.830 54.000 -0.028 0.000 0.842 640 D CB 0.367 41.159 40.800 -0.014 0.000 0.934 640 D HN 0.209 nan 8.370 nan 0.000 0.511 641 K N 0.622 121.028 120.400 0.010 0.000 2.532 641 K HA 0.431 4.753 4.320 0.004 0.000 0.265 641 K C -2.997 173.655 176.600 0.087 0.000 0.948 641 K CA -1.972 54.355 56.287 0.067 0.000 0.842 641 K CB 1.960 34.529 32.500 0.115 0.000 1.392 641 K HN -0.167 nan 8.250 nan 0.000 0.436 642 P HA 0.163 nan 4.420 nan 0.000 0.269 642 P C -0.385 177.035 177.300 0.199 0.000 1.209 642 P CA -0.258 62.995 63.100 0.255 0.000 0.776 642 P CB 0.425 32.332 31.700 0.345 0.000 0.876 643 C N -0.332 119.143 119.300 0.292 0.000 3.167 643 C HA 0.852 5.314 4.460 0.004 0.000 0.348 643 C C -1.481 173.705 174.990 0.326 0.000 1.394 643 C CA -1.042 58.115 59.018 0.232 0.000 1.204 643 C CB 0.830 28.728 27.740 0.263 0.000 1.467 643 C HN 0.641 nan 8.230 nan 0.000 0.446 644 A N 0.562 123.539 122.820 0.261 0.000 2.330 644 A HA 0.902 5.224 4.320 0.004 0.000 0.313 644 A C -0.459 177.279 177.584 0.256 0.000 1.124 644 A CA 0.068 52.255 52.037 0.250 0.000 0.774 644 A CB 1.065 20.168 19.000 0.171 0.000 1.198 644 A HN 2.495 nan 8.150 nan 0.000 0.465 645 V N 0.717 120.802 119.914 0.284 0.000 2.735 645 V HA 0.888 5.010 4.120 0.004 0.000 0.310 645 V C -1.143 175.091 176.094 0.232 0.000 1.061 645 V CA -0.906 61.550 62.300 0.260 0.000 0.913 645 V CB 1.525 33.521 31.823 0.288 0.000 1.005 645 V HN 1.141 nan 8.190 nan 0.000 0.428 646 L N 5.441 126.804 121.223 0.233 0.000 2.372 646 L HA 0.743 5.085 4.340 0.004 0.000 0.274 646 L C -0.927 176.105 176.870 0.269 0.000 0.988 646 L CA -0.265 54.700 54.840 0.208 0.000 0.833 646 L CB 1.259 43.392 42.059 0.124 0.000 1.236 646 L HN 0.744 nan 8.230 nan 0.000 0.410 647 I N 4.866 125.551 120.570 0.191 0.000 2.389 647 I HA 0.430 4.603 4.170 0.004 0.000 0.288 647 I C -0.240 175.929 176.117 0.087 0.000 0.999 647 I CA -0.738 60.657 61.300 0.158 0.000 1.129 647 I CB 1.587 39.653 38.000 0.109 0.000 1.288 647 I HN 0.536 nan 8.210 nan 0.000 0.444 648 K N 4.645 125.079 120.400 0.057 0.000 2.123 648 K HA 0.433 4.755 4.320 0.004 0.000 0.259 648 K C -0.525 175.926 176.600 -0.249 0.000 0.960 648 K CA -0.770 55.381 56.287 -0.227 0.000 0.872 648 K CB 0.782 33.049 32.500 -0.387 0.000 1.079 648 K HN 0.568 nan 8.250 nan 0.000 0.440 649 H N 1.670 120.791 119.070 0.085 0.000 2.680 649 H HA -0.145 4.412 4.556 0.003 0.000 0.328 649 H C 0.921 176.283 175.328 0.058 0.000 1.139 649 H CA 0.864 56.952 56.048 0.068 0.000 1.124 649 H CB -1.905 27.892 29.762 0.058 0.000 1.584 649 H HN 0.722 nan 8.280 nan 0.000 0.410 650 I N -2.945 117.696 120.570 0.118 0.000 2.493 650 I HA -0.149 4.023 4.170 0.004 0.000 0.254 650 I C 1.512 177.659 176.117 0.050 0.000 1.160 650 I CA 1.410 62.745 61.300 0.058 0.000 1.445 650 I CB -0.093 37.901 38.000 -0.010 0.000 1.086 650 I HN 0.047 nan 8.210 nan 0.000 0.433 651 N N 1.265 120.014 118.700 0.081 0.000 2.280 651 N HA 0.205 4.947 4.740 0.004 0.000 0.192 651 N C 0.769 176.315 175.510 0.061 0.000 1.109 651 N CA 0.668 53.753 53.050 0.059 0.000 0.855 651 N CB 1.149 39.677 38.487 0.068 0.000 0.974 651 N HN 0.596 nan 8.380 nan 0.000 0.482 652 G N -0.041 108.814 108.800 0.090 0.000 3.286 652 G HA2 0.438 4.400 3.960 0.004 0.000 0.166 652 G HA3 0.438 4.400 3.960 0.004 0.000 0.166 652 G C -0.531 174.408 174.900 0.065 0.000 1.155 652 G CA -0.201 44.936 45.100 0.062 0.000 0.871 652 G HN 0.152 nan 8.290 nan 0.000 0.637 653 K N 0.738 121.167 120.400 0.048 0.000 2.273 653 K HA 0.503 4.825 4.320 0.004 0.000 0.287 653 K C 0.252 176.938 176.600 0.142 0.000 1.089 653 K CA -0.229 56.089 56.287 0.052 0.000 0.909 653 K CB -0.175 32.327 32.500 0.004 0.000 1.123 653 K HN 0.517 nan 8.250 nan 0.000 0.473 654 Q N 0.929 120.789 119.800 0.100 0.000 2.297 654 Q HA 0.346 4.688 4.340 0.004 0.000 0.267 654 Q C -0.548 175.481 176.000 0.049 0.000 1.006 654 Q CA -0.336 55.524 55.803 0.094 0.000 0.896 654 Q CB 1.175 29.939 28.738 0.043 0.000 1.186 654 Q HN 0.544 nan 8.270 nan 0.000 0.392 655 V N 4.976 124.923 119.914 0.055 0.000 2.540 655 V HA 0.515 4.637 4.120 0.004 0.000 0.302 655 V C -0.320 175.714 176.094 -0.100 0.000 1.035 655 V CA -0.665 61.581 62.300 -0.091 0.000 0.873 655 V CB 1.699 33.477 31.823 -0.074 0.000 0.992 655 V HN 0.626 nan 8.190 nan 0.000 0.428 656 I N 3.510 123.918 120.570 -0.270 0.000 2.465 656 I HA 0.470 4.642 4.170 0.004 0.000 0.291 656 I C -0.918 175.050 176.117 -0.247 0.000 1.014 656 I CA -0.355 60.878 61.300 -0.113 0.000 1.093 656 I CB 2.014 39.969 38.000 -0.075 0.000 1.267 656 I HN 0.466 nan 8.210 nan 0.000 0.431 657 W N 4.772 126.064 121.300 -0.014 0.000 2.632 657 W HA 0.768 5.429 4.660 0.002 0.000 0.328 657 W C -0.407 176.116 176.519 0.007 0.000 1.044 657 W CA -0.753 56.584 57.345 -0.014 0.000 1.225 657 W CB 2.287 31.744 29.460 -0.005 0.000 1.396 657 W HN 0.448 nan 8.180 nan 0.000 0.499 658 A N 1.811 124.742 122.820 0.185 0.000 2.498 658 A HA 0.981 5.303 4.320 0.004 0.000 0.298 658 A C -1.498 176.215 177.584 0.214 0.000 1.075 658 A CA -0.559 51.576 52.037 0.164 0.000 0.714 658 A CB 1.831 20.856 19.000 0.042 0.000 1.299 658 A HN 0.750 nan 8.150 nan 0.000 0.407 659 A N 0.513 123.512 122.820 0.299 0.000 2.594 659 A HA 0.690 5.013 4.320 0.004 0.000 0.295 659 A C -1.920 175.774 177.584 0.183 0.000 1.071 659 A CA -0.355 51.845 52.037 0.272 0.000 0.685 659 A CB 1.608 20.684 19.000 0.125 0.000 1.285 659 A HN 0.842 nan 8.150 nan 0.000 0.405 660 D N 1.637 121.961 120.400 -0.128 0.000 2.460 660 D HA 0.534 5.176 4.640 0.004 0.000 0.232 660 D C -1.995 174.099 176.300 -0.344 0.000 1.079 660 D CA -1.886 51.829 54.000 -0.476 0.000 0.864 660 D CB 1.613 41.727 40.800 -1.144 0.000 1.048 660 D HN 0.063 nan 8.370 nan 0.000 0.523 661 P HA -0.018 nan 4.420 nan 0.000 0.222 661 P C 1.306 178.326 177.300 -0.467 0.000 1.147 661 P CA 0.714 63.518 63.100 -0.493 0.000 0.790 661 P CB 0.316 31.416 31.700 -1.000 0.000 0.780 662 L N -1.642 119.302 121.223 -0.464 0.000 2.341 662 L HA 0.021 4.364 4.340 0.004 0.000 0.214 662 L C 0.761 177.544 176.870 -0.145 0.000 1.115 662 L CA 0.461 55.154 54.840 -0.244 0.000 0.820 662 L CB -0.794 41.169 42.059 -0.160 0.000 0.944 662 L HN -0.042 nan 8.230 nan 0.000 0.452 663 Q N 0.429 120.113 119.800 -0.193 0.000 2.468 663 Q HA -0.278 4.064 4.340 0.004 0.000 0.289 663 Q C 1.018 176.971 176.000 -0.079 0.000 1.299 663 Q CA 1.118 56.849 55.803 -0.121 0.000 0.838 663 Q CB -1.029 27.699 28.738 -0.016 0.000 1.195 663 Q HN 0.715 nan 8.270 nan 0.000 0.456 664 K N -2.211 118.115 120.400 -0.124 0.000 2.504 664 K HA 0.196 4.518 4.320 0.004 0.000 0.203 664 K C 0.156 176.717 176.600 -0.065 0.000 1.350 664 K CA -0.444 55.807 56.287 -0.060 0.000 0.953 664 K CB 0.587 33.069 32.500 -0.029 0.000 1.243 664 K HN -0.063 nan 8.250 nan 0.000 0.534 665 E N 1.757 121.870 120.200 -0.145 0.000 2.390 665 E HA 0.079 4.431 4.350 0.004 0.000 0.261 665 E C 0.339 176.968 176.600 0.048 0.000 1.076 665 E CA 0.045 56.404 56.400 -0.068 0.000 0.905 665 E CB 1.179 30.806 29.700 -0.122 0.000 0.984 665 E HN 0.107 nan 8.360 nan 0.000 0.427 666 K N 0.250 120.740 120.400 0.151 0.000 2.214 666 K HA 0.076 4.399 4.320 0.004 0.000 0.201 666 K C 1.216 177.978 176.600 0.271 0.000 1.049 666 K CA 0.767 57.159 56.287 0.175 0.000 0.978 666 K CB -0.026 32.527 32.500 0.089 0.000 0.842 666 K HN 0.712 nan 8.250 nan 0.000 0.474 667 T N -2.177 112.526 114.554 0.247 0.000 2.696 667 T HA 0.826 5.178 4.350 0.004 0.000 0.291 667 T C -1.230 173.573 174.700 0.171 0.000 1.095 667 T CA -0.510 61.654 62.100 0.106 0.000 1.026 667 T CB 2.209 71.078 68.868 0.001 0.000 1.390 667 T HN 0.175 nan 8.240 nan 0.000 0.513 668 A N -0.205 122.608 122.820 -0.012 0.000 2.567 668 A HA 0.652 4.974 4.320 0.004 0.000 0.291 668 A C -1.776 175.759 177.584 -0.081 0.000 1.048 668 A CA -0.710 51.343 52.037 0.026 0.000 0.661 668 A CB 1.038 20.137 19.000 0.165 0.000 1.288 668 A HN 1.277 nan 8.150 nan 0.000 0.424 669 V N 0.991 120.867 119.914 -0.063 0.000 2.487 669 V HA 0.617 4.739 4.120 0.004 0.000 0.298 669 V C -0.847 175.188 176.094 -0.098 0.000 1.028 669 V CA -0.486 61.763 62.300 -0.084 0.000 0.860 669 V CB 1.395 33.181 31.823 -0.061 0.000 0.991 669 V HN 0.877 nan 8.190 nan 0.000 0.427 670 L N 4.350 125.508 121.223 -0.109 0.000 2.307 670 L HA 0.723 5.065 4.340 0.004 0.000 0.284 670 L C 0.106 176.927 176.870 -0.082 0.000 1.023 670 L CA 0.644 55.418 54.840 -0.110 0.000 0.810 670 L CB 1.901 43.895 42.059 -0.107 0.000 1.231 670 L HN 0.701 nan 8.230 nan 0.000 0.423 671 S N 5.694 121.350 115.700 -0.072 0.000 2.482 671 S HA 0.696 5.168 4.470 0.004 0.000 0.303 671 S C -0.724 173.856 174.600 -0.032 0.000 1.091 671 S CA -0.476 57.696 58.200 -0.048 0.000 1.057 671 S CB 1.465 64.641 63.200 -0.041 0.000 1.031 671 S HN 0.405 nan 8.310 nan 0.000 0.485 672 I N 3.206 123.761 120.570 -0.026 0.000 2.563 672 I HA 0.307 4.479 4.170 0.004 0.000 0.276 672 I C 0.071 176.178 176.117 -0.016 0.000 1.074 672 I CA -0.268 61.022 61.300 -0.017 0.000 1.124 672 I CB 0.956 38.945 38.000 -0.018 0.000 1.225 672 I HN 0.569 nan 8.210 nan 0.000 0.482 673 R N 4.756 125.249 120.500 -0.012 0.000 2.221 673 R HA 0.194 4.536 4.340 0.004 0.000 0.327 673 R C -0.255 176.038 176.300 -0.013 0.000 1.033 673 R CA -0.409 55.683 56.100 -0.012 0.000 0.887 673 R CB 1.109 31.404 30.300 -0.009 0.000 1.057 673 R HN 0.524 nan 8.270 nan 0.000 0.455 674 D N 5.211 125.603 120.400 -0.013 0.000 2.339 674 D HA -0.027 4.615 4.640 0.004 0.000 0.256 674 D C 1.093 177.385 176.300 -0.012 0.000 1.214 674 D CA -0.258 53.733 54.000 -0.014 0.000 0.877 674 D CB 1.083 41.875 40.800 -0.013 0.000 1.111 674 D HN 0.503 nan 8.370 nan 0.000 0.478 675 L N 5.206 126.421 121.223 -0.014 0.000 2.127 675 L HA -0.164 4.178 4.340 0.004 0.000 0.211 675 L C 2.372 179.236 176.870 -0.009 0.000 1.089 675 L CA 1.401 56.234 54.840 -0.011 0.000 0.757 675 L CB -0.340 41.711 42.059 -0.013 0.000 0.899 675 L HN 0.396 nan 8.230 nan 0.000 0.434 676 K N -1.080 119.314 120.400 -0.010 0.000 2.044 676 K HA -0.019 4.303 4.320 0.004 0.000 0.204 676 K C 2.081 178.677 176.600 -0.008 0.000 1.049 676 K CA 1.712 57.994 56.287 -0.008 0.000 0.945 676 K CB -0.221 32.274 32.500 -0.008 0.000 0.724 676 K HN 0.502 nan 8.250 nan 0.000 0.440 677 T N -3.385 111.164 114.554 -0.008 0.000 3.054 677 T HA 0.110 4.462 4.350 0.004 0.000 0.259 677 T C 1.383 176.079 174.700 -0.008 0.000 1.092 677 T CA 1.166 63.261 62.100 -0.008 0.000 1.121 677 T CB 0.238 69.100 68.868 -0.009 0.000 0.912 677 T HN 0.334 nan 8.240 nan 0.000 0.489 678 G N 1.577 110.372 108.800 -0.008 0.000 2.179 678 G HA2 -0.225 3.737 3.960 0.004 0.000 0.260 678 G HA3 -0.225 3.737 3.960 0.004 0.000 0.260 678 G C 0.098 174.992 174.900 -0.010 0.000 0.977 678 G CA 0.131 45.226 45.100 -0.008 0.000 0.641 678 G HN 0.616 nan 8.290 nan 0.000 0.533 679 K N 0.919 121.313 120.400 -0.011 0.000 2.295 679 K HA 0.534 4.856 4.320 0.004 0.000 0.270 679 K C -0.026 176.566 176.600 -0.014 0.000 1.011 679 K CA 0.372 56.652 56.287 -0.012 0.000 0.953 679 K CB 0.988 33.481 32.500 -0.012 0.000 0.956 679 K HN 0.181 nan 8.250 nan 0.000 0.477 680 T N 2.864 117.408 114.554 -0.016 0.000 2.937 680 T HA 0.273 4.625 4.350 0.004 0.000 0.297 680 T C -0.502 174.184 174.700 -0.023 0.000 0.991 680 T CA -0.949 61.140 62.100 -0.019 0.000 0.990 680 T CB 0.867 69.725 68.868 -0.018 0.000 0.991 680 T HN 0.315 nan 8.240 nan 0.000 0.440 681 N N 2.951 121.636 118.700 -0.025 0.000 2.498 681 N HA 0.456 5.198 4.740 0.004 0.000 0.287 681 N C -0.252 175.235 175.510 -0.037 0.000 1.097 681 N CA -0.525 52.507 53.050 -0.031 0.000 0.973 681 N CB 1.477 39.945 38.487 -0.032 0.000 1.153 681 N HN 0.451 nan 8.380 nan 0.000 0.472 682 R N 0.723 121.197 120.500 -0.044 0.000 2.513 682 R HA 0.557 4.899 4.340 0.004 0.000 0.301 682 R C -1.049 175.213 176.300 -0.064 0.000 0.968 682 R CA -0.812 55.257 56.100 -0.052 0.000 0.872 682 R CB 1.864 32.135 30.300 -0.047 0.000 1.177 682 R HN 0.216 nan 8.270 nan 0.000 0.444 683 V N 2.846 122.713 119.914 -0.078 0.000 2.555 683 V HA 0.291 4.413 4.120 0.004 0.000 0.302 683 V C -0.224 175.801 176.094 -0.116 0.000 1.038 683 V CA -0.945 61.296 62.300 -0.097 0.000 0.887 683 V CB 1.933 33.692 31.823 -0.107 0.000 0.991 683 V HN 0.555 nan 8.190 nan 0.000 0.434 684 K N 4.408 124.734 120.400 -0.124 0.000 2.234 684 K HA 0.541 4.863 4.320 0.004 0.000 0.282 684 K C -0.918 175.559 176.600 -0.206 0.000 1.039 684 K CA 0.023 56.224 56.287 -0.144 0.000 0.928 684 K CB 0.718 33.146 32.500 -0.119 0.000 1.039 684 K HN 0.607 nan 8.250 nan 0.000 0.470 685 I N 4.268 124.670 120.570 -0.279 0.000 2.330 685 I HA 0.190 4.363 4.170 0.004 0.000 0.289 685 I C -0.588 175.221 176.117 -0.513 0.000 1.001 685 I CA -0.576 60.448 61.300 -0.460 0.000 1.193 685 I CB 1.387 38.968 38.000 -0.699 0.000 1.345 685 I HN 0.520 nan 8.210 nan 0.000 0.461 686 D N 7.698 127.864 120.400 -0.390 0.000 2.412 686 D HA 0.264 4.906 4.640 0.004 0.000 0.224 686 D C -0.394 175.755 176.300 -0.252 0.000 1.093 686 D CA -0.167 53.677 54.000 -0.259 0.000 0.850 686 D CB 1.015 41.722 40.800 -0.155 0.000 1.046 686 D HN 0.181 nan 8.370 nan 0.000 0.507 687 F N 2.497 122.406 119.950 -0.067 0.000 2.456 687 F HA 0.196 4.725 4.527 0.003 0.000 0.358 687 F C -1.522 174.225 175.800 -0.087 0.000 1.095 687 F CA -1.724 56.229 58.000 -0.077 0.000 1.216 687 F CB 0.422 39.385 39.000 -0.062 0.000 1.125 687 F HN 0.049 nan 8.300 nan 0.000 0.549 688 P HA 0.018 nan 4.420 nan 0.000 0.267 688 P C -0.844 176.472 177.300 0.027 0.000 1.200 688 P CA -0.036 63.054 63.100 -0.017 0.000 0.772 688 P CB 0.560 32.194 31.700 -0.111 0.000 0.855 689 Q N 1.913 121.735 119.800 0.038 0.000 2.378 689 Q HA 0.336 4.678 4.340 0.004 0.000 0.276 689 Q C 0.387 176.413 176.000 0.043 0.000 1.083 689 Q CA -0.635 55.195 55.803 0.046 0.000 0.856 689 Q CB 1.512 30.277 28.738 0.045 0.000 1.383 689 Q HN 0.366 nan 8.270 nan 0.000 0.458 690 Q N 0.095 119.918 119.800 0.039 0.000 1.659 690 Q HA -0.323 4.019 4.340 0.004 0.000 0.347 690 Q C 1.192 177.030 176.000 -0.270 0.000 0.831 690 Q CA 2.370 58.180 55.803 0.012 0.000 0.873 690 Q CB -1.294 27.436 28.738 -0.012 0.000 3.305 690 Q HN 0.733 nan 8.270 nan 0.000 0.659 691 E N -0.146 119.645 120.200 -0.681 0.000 2.118 691 E HA -0.107 4.245 4.350 0.004 0.000 0.195 691 E C 1.432 177.635 176.600 -0.661 0.000 0.992 691 E CA 1.844 57.504 56.400 -1.233 0.000 0.804 691 E CB -0.254 28.389 29.700 -1.762 0.000 0.741 691 E HN 0.442 nan 8.360 nan 0.000 0.458 692 F N 0.538 120.334 119.950 -0.256 0.000 2.731 692 F HA 0.307 4.836 4.527 0.003 0.000 0.304 692 F C 0.712 176.236 175.800 -0.460 0.000 1.133 692 F CA -0.310 57.492 58.000 -0.330 0.000 1.380 692 F CB -0.119 38.681 39.000 -0.333 0.000 1.079 692 F HN -0.133 nan 8.300 nan 0.000 0.550 693 A N 0.598 123.351 122.820 -0.112 0.000 2.515 693 A HA 0.444 4.767 4.320 0.004 0.000 0.263 693 A C 1.410 178.917 177.584 -0.128 0.000 1.096 693 A CA 0.828 52.819 52.037 -0.076 0.000 0.769 693 A CB -0.710 18.308 19.000 0.031 0.000 1.040 693 A HN 0.834 nan 8.150 nan 0.000 0.505 694 G N 1.093 109.775 108.800 -0.197 0.000 2.253 694 G HA2 0.192 4.154 3.960 0.004 0.000 0.209 694 G HA3 0.192 4.154 3.960 0.004 0.000 0.209 694 G C 0.607 175.363 174.900 -0.240 0.000 0.997 694 G CA 0.177 45.202 45.100 -0.125 0.000 0.640 694 G HN 2.054 nan 8.290 nan 0.000 0.496 695 A N 0.505 122.888 122.820 -0.728 0.000 2.366 695 A HA 0.666 4.989 4.320 0.004 0.000 0.249 695 A C 0.732 178.156 177.584 -0.266 0.000 1.084 695 A CA 1.145 52.687 52.037 -0.825 0.000 0.794 695 A CB 0.264 18.407 19.000 -1.428 0.000 1.034 695 A HN 0.727 nan 8.150 nan 0.000 0.491 696 T N 0.827 115.309 114.554 -0.119 0.000 2.869 696 T HA 0.403 4.755 4.350 0.004 0.000 0.295 696 T C -0.256 174.469 174.700 0.042 0.000 0.987 696 T CA -0.014 62.111 62.100 0.041 0.000 1.109 696 T CB 0.929 69.870 68.868 0.121 0.000 0.932 696 T HN 0.847 nan 8.240 nan 0.000 0.518 697 V N 3.654 123.601 119.914 0.056 0.000 2.487 697 V HA 0.440 4.562 4.120 0.004 0.000 0.298 697 V C -0.202 175.851 176.094 -0.068 0.000 1.028 697 V CA -0.926 61.358 62.300 -0.026 0.000 0.860 697 V CB 1.579 33.339 31.823 -0.106 0.000 0.991 697 V HN 0.958 nan 8.190 nan 0.000 0.427 698 E N 6.163 126.266 120.200 -0.162 0.000 2.289 698 E HA 0.415 4.767 4.350 0.004 0.000 0.278 698 E C -0.683 175.663 176.600 -0.423 0.000 1.032 698 E CA -0.491 55.571 56.400 -0.563 0.000 0.854 698 E CB 1.000 30.336 29.700 -0.607 0.000 1.046 698 E HN 0.745 nan 8.360 nan 0.000 0.409 699 L N 0.000 120.948 121.223 -0.458 0.000 2.949 699 L HA 0.000 4.342 4.340 0.004 0.000 0.249 699 L CA 0.000 54.654 54.840 -0.311 0.000 0.813 699 L CB 0.000 41.904 42.059 -0.258 0.000 0.961 699 L HN 0.000 nan 8.230 nan 0.000 0.502