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 1nb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHSLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 M N 3.648 123.205 119.600 -0.072 0.000 2.185 2 M HA 0.311 4.791 4.480 -0.000 0.000 0.357 2 M C 1.924 178.102 176.300 -0.203 0.000 1.260 2 M CA -0.275 54.967 55.300 -0.097 0.000 1.124 2 M CB 0.783 33.342 32.600 -0.069 0.000 1.600 2 M HN 1.078 nan 8.290 nan 0.000 0.467 3 S N 2.969 118.489 115.700 -0.301 0.000 2.387 3 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 3 S C 0.146 174.292 174.600 -0.757 0.000 1.035 3 S CA 1.108 59.008 58.200 -0.500 0.000 1.014 3 S CB -0.219 62.619 63.200 -0.605 0.000 0.836 3 S HN 0.654 nan 8.310 nan 0.000 0.466 4 Y N -0.631 119.489 120.300 -0.301 0.000 2.571 4 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 4 Y C -0.195 175.354 175.900 -0.585 0.000 1.076 4 Y CA -1.021 56.759 58.100 -0.533 0.000 1.029 4 Y CB 2.044 39.994 38.460 -0.850 0.000 1.308 4 Y HN -0.146 nan 8.280 nan 0.000 0.461 5 T N 1.425 115.658 114.554 -0.535 0.000 2.861 5 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 5 T C -1.592 172.814 174.700 -0.489 0.000 1.003 5 T CA -0.801 61.083 62.100 -0.360 0.000 0.977 5 T CB 0.679 69.469 68.868 -0.130 0.000 0.996 5 T HN 0.465 nan 8.240 nan 0.000 0.448 6 W N 1.152 122.508 121.300 0.093 0.000 2.736 6 W HA 0.398 5.058 4.660 0.000 0.000 0.335 6 W C 1.421 177.970 176.519 0.050 0.000 1.059 6 W CA -0.948 56.438 57.345 0.069 0.000 1.226 6 W CB 1.139 30.625 29.460 0.044 0.000 1.416 6 W HN 0.766 nan 8.180 nan 0.000 0.505 7 T N -2.055 112.666 114.554 0.279 0.000 3.035 7 T HA 0.296 4.645 4.350 -0.000 0.000 0.259 7 T C 1.465 176.251 174.700 0.143 0.000 1.078 7 T CA 1.051 63.250 62.100 0.166 0.000 1.132 7 T CB -0.020 68.924 68.868 0.127 0.000 0.900 7 T HN 1.172 nan 8.240 nan 0.000 0.480 8 G N 1.178 110.073 108.800 0.159 0.000 2.284 8 G HA2 0.082 4.042 3.960 -0.000 0.000 0.201 8 G HA3 0.082 4.042 3.960 -0.000 0.000 0.201 8 G C 0.339 175.272 174.900 0.054 0.000 0.998 8 G CA -0.151 45.001 45.100 0.085 0.000 0.651 8 G HN 1.039 nan 8.290 nan 0.000 0.489 9 A N 0.708 123.572 122.820 0.074 0.000 2.462 9 A HA 0.666 4.986 4.320 -0.000 0.000 0.243 9 A C 0.610 178.212 177.584 0.030 0.000 1.076 9 A CA 0.269 52.335 52.037 0.049 0.000 0.773 9 A CB 0.206 19.240 19.000 0.057 0.000 1.010 9 A HN 0.938 nan 8.150 nan 0.000 0.493 10 L N 1.956 123.181 121.223 0.004 0.000 2.439 10 L HA 0.269 4.609 4.340 -0.000 0.000 0.261 10 L C 0.349 177.210 176.870 -0.016 0.000 1.153 10 L CA -0.241 54.585 54.840 -0.024 0.000 0.808 10 L CB 0.283 42.326 42.059 -0.026 0.000 1.126 10 L HN 0.460 nan 8.230 nan 0.000 0.460 11 I N 1.189 121.733 120.570 -0.044 0.000 2.337 11 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 11 I C 0.393 176.503 176.117 -0.011 0.000 1.046 11 I CA 0.022 61.307 61.300 -0.025 0.000 1.324 11 I CB 0.413 38.377 38.000 -0.059 0.000 1.409 11 I HN 0.710 nan 8.210 nan 0.000 0.494 12 T N 5.639 120.197 114.554 0.007 0.000 2.918 12 T HA 0.674 5.024 4.350 -0.000 0.000 0.286 12 T C -2.584 172.131 174.700 0.027 0.000 1.026 12 T CA -1.940 60.167 62.100 0.013 0.000 1.031 12 T CB 2.113 70.988 68.868 0.012 0.000 1.046 12 T HN 0.331 nan 8.240 nan 0.000 0.479 13 P HA 0.278 nan 4.420 nan 0.000 0.281 13 P C 0.746 178.069 177.300 0.039 0.000 1.249 13 P CA -0.777 62.347 63.100 0.041 0.000 0.810 13 P CB 0.916 32.641 31.700 0.041 0.000 1.008 14 C N -0.077 119.251 119.300 0.047 0.000 2.791 14 C HA 0.752 5.212 4.460 -0.000 0.000 0.270 14 C C 0.817 175.827 174.990 0.034 0.000 1.257 14 C CA -0.087 58.956 59.018 0.041 0.000 1.699 14 C CB -1.240 26.531 27.740 0.052 0.000 1.904 14 C HN 0.702 nan 8.230 nan 0.000 0.603 15 A N 0.017 122.860 122.820 0.037 0.000 2.564 15 A HA 0.782 5.102 4.320 -0.000 0.000 0.291 15 A C -0.473 177.135 177.584 0.041 0.000 1.102 15 A CA 0.006 52.063 52.037 0.034 0.000 0.660 15 A CB -0.259 18.761 19.000 0.033 0.000 1.283 15 A HN 1.319 nan 8.150 nan 0.000 0.430 16 A N 0.180 123.023 122.820 0.039 0.000 2.511 16 A HA 0.515 4.835 4.320 -0.000 0.000 0.242 16 A C -0.028 177.594 177.584 0.065 0.000 1.069 16 A CA 0.479 52.544 52.037 0.046 0.000 0.763 16 A CB -0.376 18.647 19.000 0.039 0.000 1.001 16 A HN 0.622 nan 8.150 nan 0.000 0.498 17 E N 1.873 122.119 120.200 0.076 0.000 2.176 17 E HA 0.328 4.678 4.350 -0.000 0.000 0.267 17 E C -0.964 175.719 176.600 0.138 0.000 0.893 17 E CA -0.656 55.808 56.400 0.106 0.000 0.761 17 E CB 1.788 31.545 29.700 0.096 0.000 1.133 17 E HN 0.669 nan 8.360 nan 0.000 0.409 18 E N 1.392 121.714 120.200 0.202 0.000 2.259 18 E HA 0.106 4.456 4.350 -0.000 0.000 0.281 18 E C 0.204 177.041 176.600 0.394 0.000 1.027 18 E CA -0.025 56.534 56.400 0.265 0.000 0.838 18 E CB 1.565 31.419 29.700 0.256 0.000 1.066 18 E HN 0.643 nan 8.360 nan 0.000 0.401 19 S N 2.548 118.455 115.700 0.345 0.000 2.575 19 S HA 0.140 4.610 4.470 -0.000 0.000 0.230 19 S C 0.457 175.319 174.600 0.437 0.000 1.062 19 S CA -0.202 58.199 58.200 0.334 0.000 0.913 19 S CB 0.479 63.806 63.200 0.212 0.000 0.837 19 S HN 0.209 nan 8.310 nan 0.000 0.487 20 K N 1.080 121.716 120.400 0.393 0.000 2.156 20 K HA 0.529 4.849 4.320 -0.000 0.000 0.254 20 K C -1.279 175.522 176.600 0.335 0.000 0.950 20 K CA -0.855 55.648 56.287 0.360 0.000 0.849 20 K CB 1.749 34.369 32.500 0.200 0.000 1.100 20 K HN 0.159 nan 8.250 nan 0.000 0.434 21 L N 4.502 125.934 121.223 0.349 0.000 2.433 21 L HA 0.227 4.567 4.340 -0.000 0.000 0.284 21 L C -2.406 174.421 176.870 -0.073 0.000 1.120 21 L CA -1.347 53.550 54.840 0.095 0.000 0.879 21 L CB -0.215 42.015 42.059 0.285 0.000 1.232 21 L HN 0.400 nan 8.230 nan 0.000 0.454 22 P HA -0.026 nan 4.420 nan 0.000 0.268 22 P C -0.204 176.979 177.300 -0.194 0.000 1.208 22 P CA -0.252 62.752 63.100 -0.159 0.000 0.777 22 P CB 0.408 31.998 31.700 -0.182 0.000 0.875 23 I N 2.489 122.962 120.570 -0.161 0.000 2.933 23 I HA -0.069 4.101 4.170 -0.000 0.000 0.301 23 I C 0.222 176.230 176.117 -0.181 0.000 1.163 23 I CA 0.169 61.344 61.300 -0.207 0.000 1.629 23 I CB -1.791 36.148 38.000 -0.101 0.000 1.530 23 I HN 0.211 nan 8.210 nan 0.000 0.755 24 N N 8.543 127.107 118.700 -0.226 0.000 2.520 24 N HA 0.333 5.073 4.740 -0.000 0.000 0.273 24 N C -2.084 173.375 175.510 -0.085 0.000 1.155 24 N CA -1.663 51.305 53.050 -0.138 0.000 0.967 24 N CB 0.863 39.278 38.487 -0.120 0.000 1.092 24 N HN 0.318 nan 8.380 nan 0.000 0.457 25 P HA 0.182 nan 4.420 nan 0.000 0.236 25 P C -0.119 177.179 177.300 -0.002 0.000 1.749 25 P CA 0.317 63.405 63.100 -0.020 0.000 0.994 25 P CB 0.183 31.872 31.700 -0.019 0.000 1.599 26 L N -1.896 119.333 121.223 0.009 0.000 4.127 26 L HA 0.071 4.411 4.340 -0.000 0.000 0.417 26 L C 1.811 178.735 176.870 0.091 0.000 0.966 26 L CA 0.407 55.271 54.840 0.040 0.000 1.651 26 L CB -0.448 41.623 42.059 0.019 0.000 2.127 26 L HN -0.183 nan 8.230 nan 0.000 0.623 27 S N 0.231 115.965 115.700 0.057 0.000 2.428 27 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 27 S C 1.373 176.025 174.600 0.086 0.000 1.014 27 S CA 1.872 60.112 58.200 0.066 0.000 0.957 27 S CB -0.093 63.128 63.200 0.034 0.000 0.784 27 S HN 0.465 nan 8.310 nan 0.000 0.499 28 N N 1.081 119.843 118.700 0.104 0.000 2.223 28 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 28 N C 1.822 177.378 175.510 0.077 0.000 1.016 28 N CA 1.241 54.377 53.050 0.144 0.000 0.863 28 N CB -0.453 38.112 38.487 0.131 0.000 0.983 28 N HN 0.366 nan 8.380 nan 0.000 0.429 29 S N -0.564 115.181 115.700 0.075 0.000 2.392 29 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 29 S C 1.657 176.310 174.600 0.088 0.000 1.041 29 S CA 1.081 59.328 58.200 0.078 0.000 1.026 29 S CB -0.229 63.068 63.200 0.161 0.000 0.845 29 S HN 0.325 nan 8.310 nan 0.000 0.465 30 L N 0.292 121.531 121.223 0.026 0.000 2.189 30 L HA 0.539 4.879 4.340 -0.000 0.000 0.199 30 L C 0.364 177.267 176.870 0.055 0.000 1.074 30 L CA 0.999 55.828 54.840 -0.019 0.000 0.783 30 L CB 0.049 41.902 42.059 -0.343 0.000 0.955 30 L HN 0.564 nan 8.230 nan 0.000 0.460 31 L N -2.009 119.243 121.223 0.048 0.000 2.482 31 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 31 L C -0.135 176.751 176.870 0.027 0.000 0.957 31 L CA -0.652 54.208 54.840 0.033 0.000 0.836 31 L CB 1.870 43.963 42.059 0.056 0.000 1.324 31 L HN 0.036 nan 8.230 nan 0.000 0.406 32 R N 0.983 121.385 120.500 -0.163 0.000 2.282 32 R HA 0.209 4.549 4.340 -0.000 0.000 0.195 32 R C -0.075 175.903 176.300 -0.537 0.000 0.909 32 R CA 0.131 56.035 56.100 -0.327 0.000 1.039 32 R CB 0.174 30.291 30.300 -0.306 0.000 1.015 32 R HN 0.672 nan 8.270 nan 0.000 0.513 33 H N 1.115 120.035 119.070 -0.250 0.000 2.820 33 H HA 0.126 4.682 4.556 -0.000 0.000 0.248 33 H C 0.516 175.774 175.328 -0.117 0.000 1.714 33 H CA -0.672 55.255 56.048 -0.200 0.000 1.334 33 H CB 0.303 30.026 29.762 -0.064 0.000 1.693 33 H HN 0.178 nan 8.280 nan 0.000 0.548 34 H N 1.036 120.212 119.070 0.176 0.000 2.352 34 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 34 H C 1.215 176.642 175.328 0.164 0.000 1.097 34 H CA 1.148 57.286 56.048 0.150 0.000 1.311 34 H CB -0.157 29.675 29.762 0.116 0.000 1.377 34 H HN 0.661 nan 8.280 nan 0.000 0.504 35 N N 0.351 119.188 118.700 0.229 0.000 2.513 35 N HA -0.107 4.633 4.740 -0.000 0.000 0.187 35 N C 1.361 176.975 175.510 0.173 0.000 1.056 35 N CA 0.309 53.465 53.050 0.177 0.000 0.907 35 N CB 0.051 38.601 38.487 0.105 0.000 0.954 35 N HN 0.190 nan 8.380 nan 0.000 0.445 36 M N 0.406 120.117 119.600 0.184 0.000 2.506 36 M HA 0.072 4.552 4.480 -0.000 0.000 0.260 36 M C 0.208 176.665 176.300 0.261 0.000 1.104 36 M CA 0.524 55.935 55.300 0.184 0.000 1.112 36 M CB -0.060 32.637 32.600 0.161 0.000 1.401 36 M HN -0.168 nan 8.290 nan 0.000 0.473 37 V N 1.392 121.474 119.914 0.280 0.000 2.427 37 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 37 V C -0.659 175.652 176.094 0.363 0.000 1.034 37 V CA -0.771 61.696 62.300 0.279 0.000 0.893 37 V CB 0.827 32.811 31.823 0.269 0.000 0.982 37 V HN 0.404 nan 8.190 nan 0.000 0.452 38 Y N 2.373 122.749 120.300 0.127 0.000 2.597 38 Y HA 0.910 5.460 4.550 -0.000 0.000 0.340 38 Y C -0.476 175.357 175.900 -0.113 0.000 1.097 38 Y CA -1.327 56.823 58.100 0.085 0.000 1.037 38 Y CB 1.618 40.139 38.460 0.101 0.000 1.305 38 Y HN 0.702 nan 8.280 nan 0.000 0.463 39 A N 1.639 124.390 122.820 -0.114 0.000 2.350 39 A HA 0.676 4.996 4.320 -0.000 0.000 0.324 39 A C -0.114 177.507 177.584 0.061 0.000 1.118 39 A CA -0.415 51.420 52.037 -0.336 0.000 0.783 39 A CB 0.558 19.160 19.000 -0.664 0.000 1.236 39 A HN 1.043 nan 8.150 nan 0.000 0.457 40 T N 0.150 114.750 114.554 0.076 0.000 2.918 40 T HA 0.536 4.886 4.350 -0.000 0.000 0.302 40 T C 0.441 175.203 174.700 0.103 0.000 1.045 40 T CA 0.408 62.612 62.100 0.174 0.000 1.114 40 T CB 0.700 69.686 68.868 0.197 0.000 0.965 40 T HN 1.417 nan 8.240 nan 0.000 0.540 41 T N -1.381 113.234 114.554 0.102 0.000 2.804 41 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 41 T C 1.291 176.024 174.700 0.055 0.000 1.099 41 T CA -0.588 61.558 62.100 0.078 0.000 1.011 41 T CB 1.181 70.098 68.868 0.082 0.000 1.291 41 T HN 0.370 nan 8.240 nan 0.000 0.523 42 S N -0.050 115.676 115.700 0.043 0.000 2.420 42 S HA -0.119 4.351 4.470 -0.000 0.000 0.237 42 S C 2.043 176.646 174.600 0.005 0.000 1.023 42 S CA 1.164 59.377 58.200 0.021 0.000 0.991 42 S CB -0.485 62.727 63.200 0.020 0.000 0.792 42 S HN 0.638 nan 8.310 nan 0.000 0.488 43 R N 1.417 121.927 120.500 0.015 0.000 2.159 43 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 43 R C 2.001 178.294 176.300 -0.011 0.000 1.131 43 R CA 1.551 57.653 56.100 0.003 0.000 0.982 43 R CB -0.482 29.826 30.300 0.014 0.000 0.868 43 R HN 0.519 nan 8.270 nan 0.000 0.453 44 S N -0.636 115.062 115.700 -0.003 0.000 2.582 44 S HA 0.311 4.781 4.470 -0.000 0.000 0.234 44 S C 1.570 176.150 174.600 -0.034 0.000 0.961 44 S CA 0.049 58.240 58.200 -0.016 0.000 0.953 44 S CB 0.954 64.156 63.200 0.003 0.000 0.800 44 S HN 0.277 nan 8.310 nan 0.000 0.471 45 A N 2.827 125.618 122.820 -0.048 0.000 1.902 45 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 45 A C 2.458 179.948 177.584 -0.156 0.000 1.181 45 A CA 1.833 53.819 52.037 -0.087 0.000 0.623 45 A CB -1.315 17.630 19.000 -0.091 0.000 0.818 45 A HN 0.836 nan 8.150 nan 0.000 0.443 46 S N -0.148 115.456 115.700 -0.161 0.000 2.383 46 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 46 S C 1.666 176.174 174.600 -0.152 0.000 1.030 46 S CA 1.573 59.651 58.200 -0.204 0.000 1.002 46 S CB -0.564 62.544 63.200 -0.155 0.000 0.829 46 S HN 0.232 nan 8.310 nan 0.000 0.467 47 L N 1.871 123.037 121.223 -0.095 0.000 2.046 47 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 47 L C 2.816 179.657 176.870 -0.049 0.000 1.077 47 L CA 1.652 56.456 54.840 -0.060 0.000 0.747 47 L CB -1.284 40.750 42.059 -0.041 0.000 0.896 47 L HN 0.322 nan 8.230 nan 0.000 0.432 48 R N -0.103 120.364 120.500 -0.056 0.000 2.081 48 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 48 R C 2.208 178.481 176.300 -0.046 0.000 1.131 48 R CA 1.457 57.540 56.100 -0.029 0.000 0.960 48 R CB -0.434 29.852 30.300 -0.022 0.000 0.856 48 R HN 0.452 nan 8.270 nan 0.000 0.436 49 Q N -0.148 119.556 119.800 -0.160 0.000 2.152 49 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 49 Q C 1.648 177.622 176.000 -0.044 0.000 0.985 49 Q CA 1.641 57.297 55.803 -0.245 0.000 0.863 49 Q CB -0.030 28.281 28.738 -0.711 0.000 0.904 49 Q HN 0.135 nan 8.270 nan 0.000 0.422 50 K N 0.889 121.267 120.400 -0.038 0.000 2.155 50 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 50 K C 1.767 178.450 176.600 0.138 0.000 1.052 50 K CA 1.035 57.359 56.287 0.062 0.000 0.948 50 K CB -0.072 32.442 32.500 0.024 0.000 0.728 50 K HN 0.175 nan 8.250 nan 0.000 0.448 51 K N 0.357 120.826 120.400 0.116 0.000 2.097 51 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 51 K C 1.857 178.642 176.600 0.308 0.000 1.049 51 K CA 0.826 57.215 56.287 0.169 0.000 0.933 51 K CB -0.025 32.547 32.500 0.120 0.000 0.717 51 K HN -0.147 nan 8.250 nan 0.000 0.442 52 V N 1.240 121.316 119.914 0.269 0.000 3.541 52 V HA -0.042 4.078 4.120 -0.000 0.000 0.267 52 V C 0.227 176.479 176.094 0.262 0.000 1.213 52 V CA 0.938 63.419 62.300 0.302 0.000 1.149 52 V CB 0.251 32.184 31.823 0.184 0.000 0.822 52 V HN 0.218 nan 8.190 nan 0.000 0.462 53 T N 3.221 117.975 114.554 0.334 0.000 2.756 53 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 53 T C -0.742 174.134 174.700 0.294 0.000 0.985 53 T CA -0.141 62.130 62.100 0.285 0.000 0.955 53 T CB 0.356 69.503 68.868 0.464 0.000 0.930 53 T HN 0.317 nan 8.240 nan 0.000 0.451 54 F N -0.063 119.980 119.950 0.154 0.000 2.744 54 F HA 0.600 5.127 4.527 -0.000 0.000 0.311 54 F C -1.097 174.734 175.800 0.051 0.000 1.144 54 F CA -1.699 56.357 58.000 0.092 0.000 0.938 54 F CB 0.600 39.648 39.000 0.080 0.000 1.292 54 F HN 0.281 nan 8.300 nan 0.000 0.444 55 D N 0.866 121.451 120.400 0.307 0.000 2.345 55 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 55 D C -0.823 175.627 176.300 0.251 0.000 1.108 55 D CA 0.120 54.225 54.000 0.175 0.000 0.894 55 D CB 0.832 41.702 40.800 0.116 0.000 1.203 55 D HN 0.588 nan 8.370 nan 0.000 0.430 56 R N 2.289 122.870 120.500 0.134 0.000 2.387 56 R HA 0.515 4.855 4.340 -0.000 0.000 0.314 56 R C -0.877 175.461 176.300 0.062 0.000 0.958 56 R CA -0.519 55.661 56.100 0.134 0.000 0.846 56 R CB 1.155 31.504 30.300 0.082 0.000 1.147 56 R HN 0.421 nan 8.270 nan 0.000 0.447 57 L N 2.642 123.897 121.223 0.054 0.000 2.307 57 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 57 L C -0.307 176.568 176.870 0.008 0.000 1.023 57 L CA -0.578 54.273 54.840 0.019 0.000 0.810 57 L CB 1.745 43.811 42.059 0.011 0.000 1.231 57 L HN 0.519 nan 8.230 nan 0.000 0.423 58 Q N 2.699 122.493 119.800 -0.010 0.000 2.289 58 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 58 Q C -2.039 173.941 176.000 -0.034 0.000 1.038 58 Q CA -0.539 55.252 55.803 -0.019 0.000 0.812 58 Q CB 3.016 31.732 28.738 -0.037 0.000 1.300 58 Q HN 0.437 nan 8.270 nan 0.000 0.427 59 V N 5.234 125.135 119.914 -0.022 0.000 2.525 59 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 59 V C -0.639 175.459 176.094 0.008 0.000 1.034 59 V CA -0.589 61.695 62.300 -0.026 0.000 0.863 59 V CB 1.641 33.447 31.823 -0.029 0.000 0.999 59 V HN 0.744 nan 8.190 nan 0.000 0.423 60 L N 4.956 126.143 121.223 -0.058 0.000 2.334 60 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 60 L C -0.285 176.609 176.870 0.040 0.000 1.036 60 L CA -0.508 54.278 54.840 -0.092 0.000 0.807 60 L CB 1.739 43.544 42.059 -0.423 0.000 1.231 60 L HN 0.757 nan 8.230 nan 0.000 0.438 61 D N -0.955 119.547 120.400 0.170 0.000 2.654 61 D HA 0.184 4.824 4.640 -0.000 0.000 0.255 61 D C 0.100 176.484 176.300 0.139 0.000 1.101 61 D CA -0.615 53.471 54.000 0.142 0.000 1.116 61 D CB 0.763 41.666 40.800 0.172 0.000 1.348 61 D HN 0.294 nan 8.370 nan 0.000 0.609 62 D N -1.099 119.322 120.400 0.035 0.000 2.149 62 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 62 D C 1.731 178.048 176.300 0.027 0.000 0.990 62 D CA 1.236 55.228 54.000 -0.014 0.000 0.839 62 D CB -0.196 40.530 40.800 -0.123 0.000 0.948 62 D HN 0.417 nan 8.370 nan 0.000 0.460 63 H N -0.858 118.285 119.070 0.122 0.000 2.353 63 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 63 H C 2.009 177.385 175.328 0.080 0.000 1.090 63 H CA 1.028 57.139 56.048 0.105 0.000 1.327 63 H CB -0.621 29.224 29.762 0.138 0.000 1.383 63 H HN 0.324 nan 8.280 nan 0.000 0.508 64 Y N 2.000 122.364 120.300 0.107 0.000 2.114 64 Y HA -0.212 4.337 4.550 -0.000 0.000 0.284 64 Y C 2.717 178.582 175.900 -0.058 0.000 1.143 64 Y CA 1.547 59.584 58.100 -0.104 0.000 1.135 64 Y CB -0.079 38.218 38.460 -0.271 0.000 0.980 64 Y HN -0.067 nan 8.280 nan 0.000 0.499 65 R N 0.144 120.744 120.500 0.167 0.000 2.096 65 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 65 R C 1.703 177.999 176.300 -0.007 0.000 1.127 65 R CA 1.521 57.666 56.100 0.075 0.000 0.968 65 R CB -0.324 30.036 30.300 0.100 0.000 0.861 65 R HN 0.455 nan 8.270 nan 0.000 0.440 66 D N 0.009 120.417 120.400 0.014 0.000 2.097 66 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 66 D C 1.980 178.265 176.300 -0.024 0.000 0.984 66 D CA 0.972 54.977 54.000 0.010 0.000 0.826 66 D CB -0.247 40.584 40.800 0.051 0.000 0.973 66 D HN -0.017 nan 8.370 nan 0.000 0.460 67 V N 1.469 121.349 119.914 -0.056 0.000 2.407 67 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 67 V C 2.560 178.579 176.094 -0.125 0.000 1.055 67 V CA 0.923 63.171 62.300 -0.088 0.000 1.049 67 V CB -0.362 31.383 31.823 -0.131 0.000 0.662 67 V HN 0.240 nan 8.190 nan 0.000 0.455 68 L N -0.198 120.888 121.223 -0.230 0.000 2.012 68 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 68 L C 2.673 179.483 176.870 -0.100 0.000 1.073 68 L CA 2.057 56.768 54.840 -0.216 0.000 0.748 68 L CB -0.363 41.533 42.059 -0.271 0.000 0.891 68 L HN 0.334 nan 8.230 nan 0.000 0.431 69 K N -0.169 120.189 120.400 -0.070 0.000 2.032 69 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 69 K C 1.858 178.443 176.600 -0.025 0.000 1.048 69 K CA 2.011 58.276 56.287 -0.036 0.000 0.927 69 K CB -0.166 32.322 32.500 -0.020 0.000 0.712 69 K HN 0.438 nan 8.250 nan 0.000 0.441 70 E N 0.461 120.652 120.200 -0.016 0.000 2.118 70 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 70 E C 2.042 178.641 176.600 -0.002 0.000 0.992 70 E CA 1.348 57.748 56.400 0.001 0.000 0.804 70 E CB -0.074 29.638 29.700 0.019 0.000 0.741 70 E HN 0.293 nan 8.360 nan 0.000 0.458 71 M N 0.469 120.065 119.600 -0.007 0.000 2.117 71 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 71 M C 2.098 178.372 176.300 -0.043 0.000 1.065 71 M CA 1.500 56.786 55.300 -0.023 0.000 1.114 71 M CB -0.140 32.444 32.600 -0.027 0.000 1.361 71 M HN -0.054 nan 8.290 nan 0.000 0.408 72 K N 0.365 120.739 120.400 -0.042 0.000 2.097 72 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 72 K C 2.124 178.709 176.600 -0.026 0.000 1.050 72 K CA 1.342 57.607 56.287 -0.037 0.000 0.938 72 K CB -0.308 32.170 32.500 -0.036 0.000 0.718 72 K HN 0.285 nan 8.250 nan 0.000 0.442 73 A N 1.959 124.767 122.820 -0.021 0.000 1.940 73 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 73 A C 1.939 179.512 177.584 -0.019 0.000 1.176 73 A CA 1.528 53.556 52.037 -0.015 0.000 0.631 73 A CB -0.208 18.787 19.000 -0.009 0.000 0.814 73 A HN 0.085 nan 8.150 nan 0.000 0.446 74 K N -0.562 119.822 120.400 -0.026 0.000 2.116 74 K HA 0.072 4.391 4.320 -0.000 0.000 0.203 74 K C 2.281 178.856 176.600 -0.042 0.000 1.052 74 K CA 1.094 57.359 56.287 -0.036 0.000 0.952 74 K CB -0.554 31.916 32.500 -0.050 0.000 0.729 74 K HN 0.434 nan 8.250 nan 0.000 0.446 75 A N 1.159 123.953 122.820 -0.043 0.000 1.972 75 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 75 A C 2.244 179.818 177.584 -0.018 0.000 1.169 75 A CA 1.707 53.724 52.037 -0.034 0.000 0.635 75 A CB -0.487 18.497 19.000 -0.026 0.000 0.810 75 A HN 0.193 nan 8.150 nan 0.000 0.446 76 S N -0.829 114.862 115.700 -0.015 0.000 2.465 76 S HA -0.115 4.355 4.470 -0.000 0.000 0.241 76 S C 1.840 176.436 174.600 -0.008 0.000 1.000 76 S CA 1.555 59.751 58.200 -0.007 0.000 0.964 76 S CB -0.383 62.812 63.200 -0.007 0.000 0.763 76 S HN 0.683 nan 8.310 nan 0.000 0.512 77 T N 1.555 116.100 114.554 -0.015 0.000 3.055 77 T HA 0.094 4.444 4.350 -0.000 0.000 0.265 77 T C 0.551 175.241 174.700 -0.016 0.000 1.111 77 T CA 0.310 62.401 62.100 -0.016 0.000 1.118 77 T CB 0.036 68.890 68.868 -0.023 0.000 0.909 77 T HN 0.075 nan 8.240 nan 0.000 0.501 78 V N 2.112 122.016 119.914 -0.017 0.000 2.649 78 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 78 V C 0.050 176.141 176.094 -0.006 0.000 1.055 78 V CA -0.595 61.695 62.300 -0.017 0.000 1.023 78 V CB 1.414 33.223 31.823 -0.023 0.000 0.992 78 V HN 0.125 nan 8.190 nan 0.000 0.480 79 K N 3.346 123.742 120.400 -0.006 0.000 2.450 79 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 79 K C -0.608 175.993 176.600 0.003 0.000 0.953 79 K CA -0.371 55.917 56.287 0.002 0.000 0.844 79 K CB 1.390 33.892 32.500 0.003 0.000 1.103 79 K HN 0.851 nan 8.250 nan 0.000 0.429 80 A N 4.031 126.857 122.820 0.009 0.000 2.324 80 A HA 0.573 4.893 4.320 -0.000 0.000 0.330 80 A C -0.924 176.674 177.584 0.023 0.000 1.165 80 A CA -0.829 51.215 52.037 0.011 0.000 0.813 80 A CB 0.909 19.913 19.000 0.006 0.000 1.197 80 A HN 0.573 nan 8.150 nan 0.000 0.484 81 K N 0.832 121.249 120.400 0.028 0.000 2.110 81 K HA 0.432 4.752 4.320 -0.000 0.000 0.263 81 K C -0.948 175.677 176.600 0.041 0.000 0.975 81 K CA -0.782 55.524 56.287 0.032 0.000 0.895 81 K CB 1.703 34.220 32.500 0.029 0.000 1.060 81 K HN 0.538 nan 8.250 nan 0.000 0.448 82 L N 3.288 124.529 121.223 0.029 0.000 2.319 82 L HA 0.212 4.552 4.340 -0.000 0.000 0.280 82 L C -0.700 176.154 176.870 -0.026 0.000 1.099 82 L CA -0.418 54.432 54.840 0.017 0.000 0.828 82 L CB 0.296 42.358 42.059 0.005 0.000 1.150 82 L HN 0.376 nan 8.230 nan 0.000 0.442 83 L N 3.894 125.094 121.223 -0.038 0.000 2.395 83 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 83 L C 0.632 177.413 176.870 -0.148 0.000 1.133 83 L CA 0.464 55.262 54.840 -0.069 0.000 0.812 83 L CB 1.244 43.265 42.059 -0.062 0.000 1.125 83 L HN 0.871 nan 8.230 nan 0.000 0.452 84 S N 2.581 118.198 115.700 -0.137 0.000 2.624 84 S HA 0.287 4.757 4.470 -0.000 0.000 0.263 84 S C 1.468 175.953 174.600 -0.191 0.000 1.287 84 S CA -0.576 57.521 58.200 -0.171 0.000 0.990 84 S CB 0.401 63.525 63.200 -0.126 0.000 0.950 84 S HN 0.498 nan 8.310 nan 0.000 0.561 85 I N 0.989 121.433 120.570 -0.211 0.000 2.194 85 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 85 I C 2.483 178.515 176.117 -0.142 0.000 1.093 85 I CA 1.779 62.965 61.300 -0.190 0.000 1.355 85 I CB -0.621 37.271 38.000 -0.180 0.000 1.046 85 I HN 0.692 nan 8.210 nan 0.000 0.413 86 E N 1.053 121.180 120.200 -0.122 0.000 2.031 86 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 86 E C 2.014 178.551 176.600 -0.105 0.000 0.994 86 E CA 1.402 57.742 56.400 -0.101 0.000 0.800 86 E CB -0.282 29.369 29.700 -0.083 0.000 0.752 86 E HN 0.533 nan 8.360 nan 0.000 0.447 87 E N 0.807 120.940 120.200 -0.111 0.000 2.085 87 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 87 E C 2.125 178.624 176.600 -0.168 0.000 0.994 87 E CA 1.097 57.423 56.400 -0.124 0.000 0.801 87 E CB -0.289 29.343 29.700 -0.115 0.000 0.743 87 E HN 0.284 nan 8.360 nan 0.000 0.453 88 A N 1.073 123.793 122.820 -0.167 0.000 1.933 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 88 A C 2.402 179.896 177.584 -0.150 0.000 1.175 88 A CA 1.105 53.035 52.037 -0.178 0.000 0.628 88 A CB -0.850 18.067 19.000 -0.139 0.000 0.814 88 A HN 0.376 nan 8.150 nan 0.000 0.444 89 C N -0.509 118.718 119.300 -0.121 0.000 2.429 89 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 89 C C 2.682 177.610 174.990 -0.102 0.000 1.262 89 C CA 1.288 60.248 59.018 -0.097 0.000 1.733 89 C CB -0.977 26.712 27.740 -0.085 0.000 2.010 89 C HN 0.607 nan 8.230 nan 0.000 0.483 90 K N 0.575 120.912 120.400 -0.104 0.000 2.147 90 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 90 K C 1.592 178.138 176.600 -0.090 0.000 1.049 90 K CA 1.048 57.287 56.287 -0.080 0.000 0.936 90 K CB -0.265 32.194 32.500 -0.068 0.000 0.722 90 K HN 0.511 nan 8.250 nan 0.000 0.446 91 L N 1.083 122.194 121.223 -0.185 0.000 2.551 91 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 91 L C 0.613 177.365 176.870 -0.197 0.000 1.153 91 L CA 0.381 55.053 54.840 -0.282 0.000 0.851 91 L CB -0.404 41.374 42.059 -0.470 0.000 0.959 91 L HN 0.031 nan 8.230 nan 0.000 0.451 92 T N 2.312 116.777 114.554 -0.148 0.000 2.851 92 T HA 0.179 4.529 4.350 -0.000 0.000 0.298 92 T C -2.254 172.305 174.700 -0.234 0.000 0.977 92 T CA -1.004 61.006 62.100 -0.150 0.000 1.126 92 T CB 0.929 69.729 68.868 -0.114 0.000 0.916 92 T HN -0.048 nan 8.240 nan 0.000 0.529 93 P HA 0.243 nan 4.420 nan 0.000 0.279 93 P C -2.215 174.794 177.300 -0.484 0.000 1.239 93 P CA -1.941 60.871 63.100 -0.481 0.000 0.789 93 P CB 0.618 32.151 31.700 -0.278 0.000 0.933 94 P HA -0.165 nan 4.420 nan 0.000 0.218 94 P C 0.647 177.578 177.300 -0.614 0.000 1.146 94 P CA 1.751 64.467 63.100 -0.640 0.000 0.820 94 P CB -0.183 31.057 31.700 -0.766 0.000 0.778 95 H N -2.311 116.643 119.070 -0.193 0.000 2.469 95 H HA 0.285 4.841 4.556 -0.000 0.000 0.286 95 H C 0.398 175.655 175.328 -0.119 0.000 1.106 95 H CA -0.371 55.604 56.048 -0.122 0.000 1.055 95 H CB -0.016 29.693 29.762 -0.089 0.000 1.618 95 H HN 0.037 nan 8.280 nan 0.000 0.559 96 S N 1.080 116.733 115.700 -0.079 0.000 2.568 96 S HA 0.302 4.772 4.470 -0.000 0.000 0.282 96 S C 0.708 175.270 174.600 -0.064 0.000 1.338 96 S CA -0.496 57.650 58.200 -0.090 0.000 1.045 96 S CB 0.384 63.521 63.200 -0.105 0.000 0.873 96 S HN 0.542 nan 8.310 nan 0.000 0.516 97 A N 4.629 127.389 122.820 -0.101 0.000 2.548 97 A HA 0.220 4.540 4.320 -0.000 0.000 0.247 97 A C 0.627 178.200 177.584 -0.019 0.000 1.067 97 A CA -0.114 51.889 52.037 -0.057 0.000 0.757 97 A CB -0.245 18.692 19.000 -0.106 0.000 0.996 97 A HN 0.850 nan 8.150 nan 0.000 0.504 98 K N 2.189 122.576 120.400 -0.022 0.000 2.230 98 K HA 0.303 4.623 4.320 -0.000 0.000 0.253 98 K C 0.339 176.872 176.600 -0.111 0.000 1.008 98 K CA 0.044 56.286 56.287 -0.074 0.000 0.910 98 K CB 0.353 32.807 32.500 -0.076 0.000 0.994 98 K HN 0.444 nan 8.250 nan 0.000 0.495 99 S N -0.154 115.365 115.700 -0.301 0.000 2.601 99 S HA 0.055 4.525 4.470 -0.000 0.000 0.271 99 S C 0.806 175.254 174.600 -0.253 0.000 1.305 99 S CA -0.619 57.385 58.200 -0.326 0.000 1.022 99 S CB 1.051 63.730 63.200 -0.868 0.000 0.940 99 S HN 0.768 nan 8.310 nan 0.000 0.525 100 K N 2.091 122.391 120.400 -0.166 0.000 2.439 100 K HA 0.071 4.391 4.320 -0.000 0.000 0.197 100 K C 0.098 176.398 176.600 -0.500 0.000 1.041 100 K CA 0.955 57.058 56.287 -0.307 0.000 0.970 100 K CB -0.108 32.179 32.500 -0.354 0.000 0.773 100 K HN 0.697 nan 8.250 nan 0.000 0.479 101 F N 0.026 119.805 119.950 -0.286 0.000 2.645 101 F HA 0.260 4.787 4.527 -0.000 0.000 0.300 101 F C 1.035 176.772 175.800 -0.104 0.000 1.115 101 F CA 0.187 58.047 58.000 -0.233 0.000 1.355 101 F CB 1.020 39.760 39.000 -0.433 0.000 1.026 101 F HN 0.105 nan 8.300 nan 0.000 0.536 102 G N 0.637 109.401 108.800 -0.060 0.000 2.165 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 102 G C -0.486 174.499 174.900 0.141 0.000 1.035 102 G CA 0.063 45.182 45.100 0.032 0.000 0.744 102 G HN 0.546 nan 8.290 nan 0.000 0.501 103 Y N -2.755 117.562 120.300 0.028 0.000 2.592 103 Y HA 0.741 5.290 4.550 -0.000 0.000 0.334 103 Y C 0.321 176.240 175.900 0.031 0.000 1.136 103 Y CA -1.057 57.060 58.100 0.028 0.000 1.042 103 Y CB 0.509 38.991 38.460 0.036 0.000 1.325 103 Y HN 0.701 nan 8.280 nan 0.000 0.457 104 G N 0.227 109.104 108.800 0.128 0.000 3.075 104 G HA2 0.554 4.514 3.960 -0.000 0.000 0.253 104 G HA3 0.554 4.514 3.960 -0.000 0.000 0.253 104 G C 0.313 175.280 174.900 0.113 0.000 1.353 104 G CA -0.760 44.367 45.100 0.044 0.000 1.051 104 G HN 1.206 nan 8.290 nan 0.000 0.553 105 A N -0.443 122.394 122.820 0.028 0.000 1.933 105 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 105 A C 2.146 179.709 177.584 -0.036 0.000 1.175 105 A CA 2.249 54.278 52.037 -0.014 0.000 0.628 105 A CB -0.527 18.421 19.000 -0.087 0.000 0.814 105 A HN 0.633 nan 8.150 nan 0.000 0.444 106 K N -0.353 120.025 120.400 -0.038 0.000 2.063 106 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 106 K C 1.201 177.795 176.600 -0.010 0.000 1.048 106 K CA 1.866 58.126 56.287 -0.046 0.000 0.928 106 K CB -0.304 32.180 32.500 -0.028 0.000 0.713 106 K HN 0.424 nan 8.250 nan 0.000 0.442 107 D N 0.537 120.963 120.400 0.043 0.000 2.097 107 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 107 D C 2.124 178.437 176.300 0.023 0.000 0.984 107 D CA 1.181 55.215 54.000 0.056 0.000 0.826 107 D CB -0.313 40.576 40.800 0.148 0.000 0.973 107 D HN 0.070 nan 8.370 nan 0.000 0.460 108 V N 2.009 121.961 119.914 0.063 0.000 2.255 108 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 108 V C 2.446 178.519 176.094 -0.036 0.000 1.051 108 V CA 1.873 64.181 62.300 0.014 0.000 1.018 108 V CB -0.511 31.348 31.823 0.059 0.000 0.641 108 V HN 0.199 nan 8.190 nan 0.000 0.445 109 R N 0.433 120.904 120.500 -0.049 0.000 2.152 109 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 109 R C 1.678 177.945 176.300 -0.056 0.000 1.117 109 R CA 1.572 57.631 56.100 -0.068 0.000 0.981 109 R CB -0.495 29.746 30.300 -0.099 0.000 0.870 109 R HN 0.483 nan 8.270 nan 0.000 0.451 110 N N 0.619 119.291 118.700 -0.046 0.000 2.398 110 N HA 0.139 4.879 4.740 -0.000 0.000 0.188 110 N C -0.159 175.324 175.510 -0.044 0.000 1.122 110 N CA 0.133 53.160 53.050 -0.040 0.000 0.866 110 N CB 0.181 38.650 38.487 -0.030 0.000 0.970 110 N HN 0.076 nan 8.380 nan 0.000 0.462 111 L N -0.044 121.147 121.223 -0.054 0.000 3.597 111 L HA -0.239 4.101 4.340 -0.000 0.000 0.440 111 L C -0.578 176.251 176.870 -0.068 0.000 1.277 111 L CA -0.222 54.577 54.840 -0.067 0.000 0.852 111 L CB -2.614 39.407 42.059 -0.063 0.000 1.708 111 L HN 0.017 nan 8.230 nan 0.000 0.885 112 S N -0.103 115.556 115.700 -0.068 0.000 2.568 112 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 112 S C 1.489 176.034 174.600 -0.092 0.000 1.338 112 S CA 0.122 58.283 58.200 -0.065 0.000 1.045 112 S CB 1.666 64.835 63.200 -0.052 0.000 0.873 112 S HN 0.655 nan 8.310 nan 0.000 0.516 113 S N 3.212 118.870 115.700 -0.069 0.000 2.370 113 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 113 S C 1.795 176.337 174.600 -0.096 0.000 1.033 113 S CA 1.223 59.380 58.200 -0.072 0.000 1.011 113 S CB -0.397 62.776 63.200 -0.045 0.000 0.852 113 S HN 0.736 nan 8.310 nan 0.000 0.457 114 R N 1.498 121.943 120.500 -0.093 0.000 2.096 114 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 114 R C 2.375 178.482 176.300 -0.321 0.000 1.127 114 R CA 1.268 57.300 56.100 -0.112 0.000 0.968 114 R CB -0.764 29.520 30.300 -0.028 0.000 0.861 114 R HN 0.540 nan 8.270 nan 0.000 0.440 115 A N 0.667 123.195 122.820 -0.485 0.000 1.854 115 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 115 A C 2.282 179.588 177.584 -0.463 0.000 1.192 115 A CA 1.474 52.966 52.037 -0.907 0.000 0.611 115 A CB -0.883 17.742 19.000 -0.626 0.000 0.832 115 A HN 0.317 nan 8.150 nan 0.000 0.442 116 V N -0.984 118.776 119.914 -0.256 0.000 2.392 116 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 116 V C 1.839 177.850 176.094 -0.138 0.000 1.059 116 V CA 2.536 64.736 62.300 -0.167 0.000 1.051 116 V CB -1.243 30.506 31.823 -0.125 0.000 0.658 116 V HN 0.446 nan 8.190 nan 0.000 0.455 117 N N 0.005 118.632 118.700 -0.123 0.000 2.188 117 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 117 N C 1.929 177.405 175.510 -0.056 0.000 1.018 117 N CA 1.918 54.924 53.050 -0.073 0.000 0.858 117 N CB -0.778 37.681 38.487 -0.045 0.000 0.989 117 N HN 0.823 nan 8.380 nan 0.000 0.426 118 H N 0.633 119.599 119.070 -0.174 0.000 2.357 118 H HA 0.065 4.620 4.556 -0.000 0.000 0.301 118 H C 1.988 177.257 175.328 -0.098 0.000 1.082 118 H CA 0.914 56.878 56.048 -0.141 0.000 1.342 118 H CB 0.024 29.730 29.762 -0.094 0.000 1.389 118 H HN 0.112 nan 8.280 nan 0.000 0.511 119 I N 0.799 121.243 120.570 -0.210 0.000 2.264 119 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 119 I C 2.754 178.803 176.117 -0.113 0.000 1.111 119 I CA 1.235 62.434 61.300 -0.168 0.000 1.382 119 I CB -0.161 37.783 38.000 -0.094 0.000 1.060 119 I HN 0.264 nan 8.210 nan 0.000 0.418 120 R N 0.394 120.837 120.500 -0.096 0.000 2.075 120 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 120 R C 2.557 178.858 176.300 0.001 0.000 1.126 120 R CA 1.733 57.818 56.100 -0.026 0.000 0.963 120 R CB -0.656 29.619 30.300 -0.042 0.000 0.858 120 R HN 0.454 nan 8.270 nan 0.000 0.435 121 S N 0.793 116.444 115.700 -0.082 0.000 2.383 121 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 121 S C 2.170 176.696 174.600 -0.123 0.000 1.030 121 S CA 1.347 59.493 58.200 -0.090 0.000 1.002 121 S CB -0.465 62.674 63.200 -0.102 0.000 0.829 121 S HN 0.082 nan 8.310 nan 0.000 0.467 122 V N 0.855 120.640 119.914 -0.216 0.000 2.358 122 V HA -0.112 4.007 4.120 -0.000 0.000 0.246 122 V C 2.243 178.313 176.094 -0.039 0.000 1.047 122 V CA 1.785 63.976 62.300 -0.180 0.000 1.035 122 V CB -1.040 30.637 31.823 -0.244 0.000 0.658 122 V HN 0.730 nan 8.190 nan 0.000 0.452 123 W N 1.242 122.456 121.300 -0.142 0.000 2.335 123 W HA -0.167 4.493 4.660 -0.000 0.000 0.311 123 W C 2.350 178.823 176.519 -0.077 0.000 1.213 123 W CA 1.965 59.253 57.345 -0.094 0.000 1.274 123 W CB -0.102 29.308 29.460 -0.082 0.000 1.148 123 W HN 0.307 nan 8.180 nan 0.000 0.498 124 E N 0.398 120.642 120.200 0.074 0.000 2.110 124 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 124 E C 1.506 178.040 176.600 -0.110 0.000 0.988 124 E CA 1.935 58.324 56.400 -0.018 0.000 0.804 124 E CB -0.927 28.793 29.700 0.033 0.000 0.745 124 E HN 0.445 nan 8.360 nan 0.000 0.458 125 D N 0.101 120.440 120.400 -0.102 0.000 2.178 125 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 125 D C 1.790 177.999 176.300 -0.152 0.000 0.980 125 D CA 0.454 54.390 54.000 -0.106 0.000 0.842 125 D CB 0.070 40.817 40.800 -0.089 0.000 0.948 125 D HN -0.028 nan 8.370 nan 0.000 0.472 126 L N 0.209 121.294 121.223 -0.230 0.000 2.131 126 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 126 L C 2.036 178.730 176.870 -0.293 0.000 1.092 126 L CA 1.258 55.923 54.840 -0.292 0.000 0.759 126 L CB -0.511 41.282 42.059 -0.443 0.000 0.903 126 L HN 0.295 nan 8.230 nan 0.000 0.435 127 L N -1.678 119.362 121.223 -0.305 0.000 2.209 127 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 127 L C 2.141 178.934 176.870 -0.128 0.000 1.094 127 L CA 0.571 55.280 54.840 -0.218 0.000 0.790 127 L CB -0.406 41.537 42.059 -0.193 0.000 0.932 127 L HN 0.199 nan 8.230 nan 0.000 0.447 128 E N -0.572 119.563 120.200 -0.109 0.000 2.340 128 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 128 E C 0.033 176.594 176.600 -0.064 0.000 0.996 128 E CA 0.409 56.767 56.400 -0.070 0.000 0.869 128 E CB 0.333 30.001 29.700 -0.054 0.000 0.835 128 E HN 0.223 nan 8.360 nan 0.000 0.493 129 D N 0.038 120.391 120.400 -0.078 0.000 2.469 129 D HA 0.076 4.716 4.640 -0.000 0.000 0.251 129 D C -0.062 176.193 176.300 -0.075 0.000 1.173 129 D CA -0.191 53.771 54.000 -0.063 0.000 0.882 129 D CB 1.457 42.226 40.800 -0.053 0.000 1.129 129 D HN -0.281 nan 8.370 nan 0.000 0.549 130 T N 2.425 116.942 114.554 -0.062 0.000 3.129 130 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 130 T C 0.944 175.614 174.700 -0.050 0.000 1.117 130 T CA 0.797 62.859 62.100 -0.062 0.000 1.034 130 T CB 0.252 69.090 68.868 -0.050 0.000 0.968 130 T HN 0.662 nan 8.240 nan 0.000 0.526 131 E N -1.711 118.464 120.200 -0.042 0.000 2.646 131 E HA 0.094 4.444 4.350 -0.000 0.000 0.207 131 E C -0.137 176.452 176.600 -0.018 0.000 0.922 131 E CA -0.207 56.176 56.400 -0.029 0.000 1.482 131 E CB -0.154 29.534 29.700 -0.021 0.000 1.509 131 E HN 0.144 nan 8.360 nan 0.000 0.831 132 T N 4.783 119.326 114.554 -0.018 0.000 2.867 132 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 132 T C -2.447 172.252 174.700 -0.001 0.000 0.989 132 T CA -0.725 61.373 62.100 -0.003 0.000 1.159 132 T CB 0.638 69.505 68.868 -0.002 0.000 0.928 132 T HN -0.019 nan 8.240 nan 0.000 0.538 133 P HA 0.143 nan 4.420 nan 0.000 0.266 133 P C -0.250 177.048 177.300 -0.004 0.000 1.195 133 P CA -0.055 63.055 63.100 0.017 0.000 0.768 133 P CB 0.376 32.123 31.700 0.080 0.000 0.838 134 I N 2.217 122.768 120.570 -0.033 0.000 2.396 134 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 134 I C 0.876 176.975 176.117 -0.029 0.000 0.999 134 I CA -0.491 60.794 61.300 -0.025 0.000 1.310 134 I CB 0.840 38.814 38.000 -0.043 0.000 1.404 134 I HN 0.300 nan 8.210 nan 0.000 0.496 135 D N 4.014 124.412 120.400 -0.003 0.000 2.399 135 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 135 D C -0.374 175.898 176.300 -0.048 0.000 1.133 135 D CA 0.308 54.295 54.000 -0.021 0.000 0.890 135 D CB 0.839 41.644 40.800 0.007 0.000 1.201 135 D HN 0.628 nan 8.370 nan 0.000 0.432 136 T N -1.088 113.409 114.554 -0.094 0.000 2.883 136 T HA 0.623 4.973 4.350 -0.000 0.000 0.296 136 T C -0.491 174.069 174.700 -0.232 0.000 1.117 136 T CA -0.944 61.062 62.100 -0.155 0.000 1.006 136 T CB 1.482 70.272 68.868 -0.131 0.000 1.191 136 T HN 0.196 nan 8.240 nan 0.000 0.508 137 T N 1.865 116.142 114.554 -0.460 0.000 2.823 137 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 137 T C -0.485 173.948 174.700 -0.446 0.000 0.998 137 T CA -0.590 61.218 62.100 -0.487 0.000 0.994 137 T CB 0.907 69.328 68.868 -0.745 0.000 0.960 137 T HN 0.736 nan 8.240 nan 0.000 0.448 138 I N 3.950 124.417 120.570 -0.171 0.000 2.412 138 I HA 0.597 4.767 4.170 -0.000 0.000 0.296 138 I C -1.026 175.104 176.117 0.021 0.000 0.987 138 I CA -0.752 60.528 61.300 -0.034 0.000 1.180 138 I CB 0.725 38.763 38.000 0.065 0.000 1.340 138 I HN 0.424 nan 8.210 nan 0.000 0.455 139 M N 6.091 125.750 119.600 0.099 0.000 2.575 139 M HA 0.483 4.963 4.480 -0.000 0.000 0.284 139 M C -0.796 175.569 176.300 0.109 0.000 1.253 139 M CA -0.599 54.774 55.300 0.122 0.000 0.861 139 M CB 1.775 34.502 32.600 0.213 0.000 1.733 139 M HN 0.594 nan 8.290 nan 0.000 0.462 140 A N 1.934 124.802 122.820 0.080 0.000 2.289 140 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 140 A C -0.086 177.545 177.584 0.080 0.000 1.208 140 A CA -0.439 51.637 52.037 0.066 0.000 0.845 140 A CB 0.450 19.476 19.000 0.043 0.000 1.125 140 A HN 0.752 nan 8.150 nan 0.000 0.517 141 K N 1.586 122.035 120.400 0.082 0.000 2.185 141 K HA 0.336 4.656 4.320 -0.000 0.000 0.271 141 K C -0.179 176.449 176.600 0.047 0.000 1.013 141 K CA -0.120 56.208 56.287 0.068 0.000 0.943 141 K CB 0.767 33.312 32.500 0.075 0.000 0.998 141 K HN 0.581 nan 8.250 nan 0.000 0.468 142 S N 3.268 118.978 115.700 0.016 0.000 2.434 142 S HA 0.196 4.666 4.470 -0.000 0.000 0.318 142 S C -1.201 173.328 174.600 -0.119 0.000 1.062 142 S CA -0.606 57.580 58.200 -0.024 0.000 1.116 142 S CB 0.200 63.399 63.200 -0.001 0.000 0.977 142 S HN 0.574 nan 8.310 nan 0.000 0.480 143 E N 2.255 122.359 120.200 -0.160 0.000 2.266 143 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 143 E C -0.978 175.248 176.600 -0.624 0.000 0.879 143 E CA -0.975 55.207 56.400 -0.363 0.000 0.762 143 E CB 2.257 31.776 29.700 -0.301 0.000 1.199 143 E HN 0.459 nan 8.360 nan 0.000 0.422 144 V N 2.310 121.706 119.914 -0.863 0.000 2.612 144 V HA 0.712 4.832 4.120 -0.000 0.000 0.301 144 V C -1.396 174.042 176.094 -1.092 0.000 1.046 144 V CA -0.078 61.671 62.300 -0.919 0.000 0.946 144 V CB 0.356 31.651 31.823 -0.881 0.000 1.003 144 V HN 0.621 nan 8.190 nan 0.000 0.459 145 F N 3.675 123.223 119.950 -0.670 0.000 2.715 145 F HA 0.647 5.174 4.527 -0.000 0.000 0.318 145 F C -0.067 175.488 175.800 -0.407 0.000 1.141 145 F CA -0.679 57.017 58.000 -0.505 0.000 0.950 145 F CB 1.344 40.047 39.000 -0.495 0.000 1.374 145 F HN 0.765 nan 8.300 nan 0.000 0.477 146 C N 2.792 122.167 119.300 0.124 0.000 2.341 146 C HA 0.775 5.235 4.460 -0.000 0.000 0.338 146 C C 0.142 175.328 174.990 0.327 0.000 1.257 146 C CA -0.725 58.405 59.018 0.187 0.000 1.883 146 C CB -0.111 27.700 27.740 0.118 0.000 2.334 146 C HN 0.717 nan 8.230 nan 0.000 0.524 147 V N 4.975 125.107 119.914 0.363 0.000 2.814 147 V HA 0.109 4.229 4.120 -0.000 0.000 0.307 147 V C 0.399 176.569 176.094 0.127 0.000 1.089 147 V CA 0.116 62.564 62.300 0.247 0.000 1.212 147 V CB -0.057 31.828 31.823 0.104 0.000 0.912 147 V HN 1.056 nan 8.190 nan 0.000 0.497 148 Q N 4.899 124.740 119.800 0.068 0.000 2.361 148 Q HA 0.131 4.471 4.340 -0.000 0.000 0.276 148 Q C -1.676 174.329 176.000 0.009 0.000 1.022 148 Q CA -0.853 54.963 55.803 0.022 0.000 0.898 148 Q CB 1.004 29.734 28.738 -0.014 0.000 1.246 148 Q HN 0.651 nan 8.270 nan 0.000 0.410 149 P HA -0.197 nan 4.420 nan 0.000 0.218 149 P C -0.572 176.723 177.300 -0.008 0.000 1.146 149 P CA 1.306 64.405 63.100 -0.001 0.000 0.820 149 P CB 0.179 31.876 31.700 -0.004 0.000 0.778 150 E N 0.105 120.296 120.200 -0.014 0.000 2.452 150 E HA 0.078 4.428 4.350 -0.000 0.000 0.293 150 E C -0.184 176.402 176.600 -0.025 0.000 1.535 150 E CA -0.456 55.932 56.400 -0.020 0.000 1.816 150 E CB -0.908 28.778 29.700 -0.023 0.000 1.494 150 E HN 0.279 nan 8.360 nan 0.000 0.464 151 K N 0.551 120.939 120.400 -0.020 0.000 2.811 151 K HA -0.209 4.111 4.320 -0.000 0.000 0.291 151 K C 0.989 177.566 176.600 -0.039 0.000 0.979 151 K CA 0.989 57.261 56.287 -0.025 0.000 1.044 151 K CB -0.694 31.792 32.500 -0.024 0.000 1.159 151 K HN 0.711 nan 8.250 nan 0.000 0.453 152 G N 1.322 110.089 108.800 -0.055 0.000 2.195 152 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 152 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 152 G C 0.376 175.210 174.900 -0.110 0.000 0.990 152 G CA -0.324 44.726 45.100 -0.084 0.000 0.639 152 G HN 0.904 nan 8.290 nan 0.000 0.514 153 G N 0.299 109.047 108.800 -0.088 0.000 2.361 153 G HA2 0.560 4.520 3.960 -0.000 0.000 0.260 153 G HA3 0.560 4.520 3.960 -0.000 0.000 0.260 153 G C 0.029 174.848 174.900 -0.135 0.000 1.261 153 G CA -0.078 44.969 45.100 -0.088 0.000 0.897 153 G HN 0.495 nan 8.290 nan 0.000 0.499 154 R N 1.438 121.838 120.500 -0.166 0.000 2.795 154 R HA 0.318 4.658 4.340 -0.000 0.000 0.275 154 R C -0.478 175.760 176.300 -0.103 0.000 0.981 154 R CA -0.925 55.035 56.100 -0.233 0.000 0.917 154 R CB 2.564 32.590 30.300 -0.455 0.000 1.202 154 R HN 0.461 nan 8.270 nan 0.000 0.469 155 K N 3.045 123.427 120.400 -0.029 0.000 2.258 155 K HA 0.285 4.605 4.320 -0.000 0.000 0.284 155 K C -2.117 174.487 176.600 0.007 0.000 1.051 155 K CA -1.594 54.636 56.287 -0.096 0.000 0.923 155 K CB 0.935 33.209 32.500 -0.376 0.000 1.046 155 K HN 0.297 nan 8.250 nan 0.000 0.474 156 P HA 0.039 nan 4.420 nan 0.000 0.274 156 P C -0.690 176.646 177.300 0.060 0.000 1.246 156 P CA -0.456 62.659 63.100 0.024 0.000 0.795 156 P CB 0.664 32.362 31.700 -0.002 0.000 1.006 157 A N 2.501 125.364 122.820 0.072 0.000 2.466 157 A HA 0.158 4.478 4.320 -0.000 0.000 0.238 157 A C 0.617 178.250 177.584 0.080 0.000 1.074 157 A CA -0.084 52.011 52.037 0.095 0.000 0.774 157 A CB -0.238 18.808 19.000 0.077 0.000 1.015 157 A HN 0.482 nan 8.150 nan 0.000 0.498 158 R N -0.075 120.489 120.500 0.107 0.000 2.528 158 R HA 0.544 4.884 4.340 -0.000 0.000 0.271 158 R C -0.815 175.539 176.300 0.091 0.000 1.056 158 R CA -0.378 55.784 56.100 0.104 0.000 1.117 158 R CB 0.636 31.015 30.300 0.131 0.000 1.085 158 R HN 0.654 nan 8.270 nan 0.000 0.530 159 L N 2.547 123.826 121.223 0.092 0.000 2.325 159 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 159 L C -0.531 176.424 176.870 0.141 0.000 1.023 159 L CA -0.953 53.944 54.840 0.095 0.000 0.811 159 L CB 1.504 43.597 42.059 0.058 0.000 1.249 159 L HN 0.446 nan 8.230 nan 0.000 0.431 160 I N 2.909 123.582 120.570 0.172 0.000 2.509 160 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 160 I C -0.892 175.389 176.117 0.273 0.000 1.020 160 I CA -0.405 61.036 61.300 0.236 0.000 1.088 160 I CB 1.981 40.133 38.000 0.253 0.000 1.267 160 I HN 0.200 nan 8.210 nan 0.000 0.430 161 V N 8.767 128.843 119.914 0.269 0.000 2.444 161 V HA 0.617 4.737 4.120 -0.000 0.000 0.294 161 V C -0.799 175.438 176.094 0.238 0.000 1.022 161 V CA -0.478 61.918 62.300 0.160 0.000 0.850 161 V CB 1.070 32.980 31.823 0.144 0.000 0.992 161 V HN 0.618 nan 8.190 nan 0.000 0.426 162 F N 4.749 124.747 119.950 0.080 0.000 2.619 162 F HA 0.928 5.454 4.527 -0.000 0.000 0.308 162 F C -3.075 172.767 175.800 0.069 0.000 1.097 162 F CA -2.482 55.565 58.000 0.079 0.000 0.953 162 F CB 1.798 40.842 39.000 0.073 0.000 1.287 162 F HN 0.314 nan 8.300 nan 0.000 0.446 163 P HA 0.177 nan 4.420 nan 0.000 0.279 163 P C -1.052 176.395 177.300 0.245 0.000 1.276 163 P CA -0.126 63.054 63.100 0.134 0.000 0.801 163 P CB 1.319 33.095 31.700 0.126 0.000 1.127 164 D N -0.585 119.932 120.400 0.194 0.000 2.400 164 D HA -0.058 4.582 4.640 -0.000 0.000 0.238 164 D C 1.404 177.844 176.300 0.233 0.000 1.157 164 D CA -0.281 53.859 54.000 0.234 0.000 0.889 164 D CB 0.275 41.239 40.800 0.273 0.000 1.199 164 D HN 0.116 nan 8.370 nan 0.000 0.436 165 L N 3.601 124.945 121.223 0.201 0.000 2.064 165 L HA -0.108 4.231 4.340 -0.000 0.000 0.216 165 L C 2.008 179.013 176.870 0.225 0.000 1.077 165 L CA 2.706 57.648 54.840 0.170 0.000 0.766 165 L CB -1.177 40.940 42.059 0.096 0.000 0.890 165 L HN 0.659 nan 8.230 nan 0.000 0.435 166 G N -1.327 107.666 108.800 0.322 0.000 2.446 166 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 166 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 166 G C 1.550 176.532 174.900 0.136 0.000 1.168 166 G CA 1.091 46.363 45.100 0.287 0.000 0.771 166 G HN 0.370 nan 8.290 nan 0.000 0.551 167 V N 0.738 120.735 119.914 0.138 0.000 2.407 167 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 167 V C 2.921 179.087 176.094 0.121 0.000 1.055 167 V CA 1.870 64.231 62.300 0.101 0.000 1.049 167 V CB -0.433 31.445 31.823 0.093 0.000 0.662 167 V HN 0.343 nan 8.190 nan 0.000 0.455 168 R N -0.460 120.124 120.500 0.139 0.000 2.092 168 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 168 R C 2.203 178.565 176.300 0.102 0.000 1.119 168 R CA 1.217 57.394 56.100 0.128 0.000 0.970 168 R CB -0.473 29.896 30.300 0.116 0.000 0.864 168 R HN 0.421 nan 8.270 nan 0.000 0.440 169 V N 0.321 120.289 119.914 0.091 0.000 2.427 169 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 169 V C 2.393 178.532 176.094 0.074 0.000 1.051 169 V CA 1.404 63.735 62.300 0.051 0.000 1.048 169 V CB -0.371 31.472 31.823 0.034 0.000 0.666 169 V HN 0.436 nan 8.190 nan 0.000 0.456 170 C N -0.134 119.246 119.300 0.135 0.000 2.440 170 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 170 C C 2.640 177.796 174.990 0.275 0.000 1.295 170 C CA 0.656 59.834 59.018 0.266 0.000 1.738 170 C CB -0.913 27.020 27.740 0.323 0.000 1.987 170 C HN 0.615 nan 8.230 nan 0.000 0.492 171 E N 0.984 121.299 120.200 0.192 0.000 2.085 171 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 171 E C 2.117 178.833 176.600 0.193 0.000 0.994 171 E CA 1.211 57.733 56.400 0.203 0.000 0.801 171 E CB -0.126 29.702 29.700 0.212 0.000 0.743 171 E HN 0.632 nan 8.360 nan 0.000 0.453 172 K N 0.383 120.871 120.400 0.147 0.000 2.026 172 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 172 K C 2.186 178.853 176.600 0.112 0.000 1.048 172 K CA 1.514 57.876 56.287 0.125 0.000 0.929 172 K CB -0.125 32.375 32.500 0.001 0.000 0.713 172 K HN 0.097 nan 8.250 nan 0.000 0.439 173 M N 0.270 119.908 119.600 0.063 0.000 2.080 173 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 173 M C 2.403 178.771 176.300 0.114 0.000 1.068 173 M CA 1.835 57.127 55.300 -0.014 0.000 1.109 173 M CB -0.346 32.094 32.600 -0.267 0.000 1.342 173 M HN 0.233 nan 8.290 nan 0.000 0.405 174 A N -0.631 122.361 122.820 0.286 0.000 2.016 174 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 174 A C 1.834 179.510 177.584 0.153 0.000 1.162 174 A CA 1.091 53.305 52.037 0.296 0.000 0.662 174 A CB -0.180 19.018 19.000 0.331 0.000 0.812 174 A HN 0.500 nan 8.150 nan 0.000 0.450 175 L N -3.177 118.125 121.223 0.132 0.000 3.086 175 L HA 0.200 4.540 4.340 -0.000 0.000 0.274 175 L C 1.741 178.638 176.870 0.044 0.000 1.184 175 L CA 0.000 54.861 54.840 0.035 0.000 1.002 175 L CB 0.114 42.173 42.059 0.000 0.000 1.383 175 L HN 0.442 nan 8.230 nan 0.000 0.582 176 Y N 1.382 121.692 120.300 0.017 0.000 2.145 176 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 176 Y C 2.191 178.116 175.900 0.040 0.000 1.145 176 Y CA 2.295 60.419 58.100 0.042 0.000 1.148 176 Y CB 0.147 38.621 38.460 0.023 0.000 0.981 176 Y HN 0.238 nan 8.280 nan 0.000 0.507 177 D N -0.648 119.800 120.400 0.080 0.000 2.097 177 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 177 D C 2.220 178.459 176.300 -0.102 0.000 0.989 177 D CA 1.707 55.699 54.000 -0.014 0.000 0.827 177 D CB -0.292 40.539 40.800 0.052 0.000 0.966 177 D HN 0.236 nan 8.370 nan 0.000 0.456 178 V N -0.025 119.832 119.914 -0.096 0.000 2.252 178 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 178 V C 2.630 178.604 176.094 -0.201 0.000 1.056 178 V CA 1.519 63.730 62.300 -0.148 0.000 1.022 178 V CB -0.604 31.088 31.823 -0.218 0.000 0.641 178 V HN 0.152 nan 8.190 nan 0.000 0.445 179 V N -0.152 119.623 119.914 -0.232 0.000 2.759 179 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 179 V C 2.291 178.222 176.094 -0.272 0.000 1.080 179 V CA 2.152 64.310 62.300 -0.236 0.000 1.101 179 V CB -0.193 31.522 31.823 -0.179 0.000 0.698 179 V HN 0.585 nan 8.190 nan 0.000 0.477 180 S N -1.443 114.087 115.700 -0.284 0.000 2.524 180 S HA -0.016 4.454 4.470 -0.000 0.000 0.216 180 S C 1.768 176.266 174.600 -0.169 0.000 0.987 180 S CA 0.970 59.023 58.200 -0.245 0.000 0.909 180 S CB 0.322 63.341 63.200 -0.303 0.000 0.781 180 S HN 0.658 nan 8.310 nan 0.000 0.521 181 T N 1.120 115.571 114.554 -0.171 0.000 3.028 181 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 181 T C 1.549 176.144 174.700 -0.176 0.000 0.979 181 T CA -0.215 61.800 62.100 -0.141 0.000 1.004 181 T CB -0.083 68.730 68.868 -0.092 0.000 1.120 181 T HN 0.163 nan 8.240 nan 0.000 0.482 182 L N 2.024 123.142 121.223 -0.175 0.000 2.093 182 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 182 L C -1.076 175.632 176.870 -0.271 0.000 1.085 182 L CA 1.376 56.118 54.840 -0.164 0.000 0.755 182 L CB -0.657 41.357 42.059 -0.074 0.000 0.904 182 L HN 0.119 nan 8.230 nan 0.000 0.435 183 P HA -0.243 nan 4.420 nan 0.000 0.215 183 P C 1.297 178.141 177.300 -0.760 0.000 1.157 183 P CA 1.470 64.139 63.100 -0.718 0.000 0.868 183 P CB -0.022 30.929 31.700 -1.248 0.000 0.788 184 Q N -0.558 118.823 119.800 -0.700 0.000 2.079 184 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 184 Q C 2.061 177.911 176.000 -0.250 0.000 0.974 184 Q CA 1.669 57.240 55.803 -0.386 0.000 0.840 184 Q CB -0.646 27.964 28.738 -0.212 0.000 0.898 184 Q HN 0.081 nan 8.270 nan 0.000 0.430 185 A N -0.242 122.447 122.820 -0.217 0.000 1.940 185 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 185 A C 2.112 179.602 177.584 -0.157 0.000 1.176 185 A CA 1.619 53.568 52.037 -0.148 0.000 0.631 185 A CB -0.504 18.427 19.000 -0.116 0.000 0.814 185 A HN 0.313 nan 8.150 nan 0.000 0.446 186 V N -0.902 118.884 119.914 -0.212 0.000 2.535 186 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 186 V C 2.265 178.184 176.094 -0.293 0.000 1.045 186 V CA 1.850 64.020 62.300 -0.216 0.000 1.058 186 V CB -0.437 31.249 31.823 -0.229 0.000 0.689 186 V HN 0.564 nan 8.190 nan 0.000 0.461 187 M N -0.816 118.553 119.600 -0.385 0.000 2.371 187 M HA 0.375 4.855 4.480 -0.000 0.000 0.246 187 M C 1.367 177.535 176.300 -0.219 0.000 1.103 187 M CA 0.696 55.703 55.300 -0.487 0.000 1.010 187 M CB 0.449 32.646 32.600 -0.671 0.000 1.457 187 M HN 0.454 nan 8.290 nan 0.000 0.486 188 G N 1.653 110.359 108.800 -0.156 0.000 2.566 188 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.280 188 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.280 188 G C 0.729 175.570 174.900 -0.099 0.000 1.225 188 G CA 0.611 45.660 45.100 -0.086 0.000 0.966 188 G HN 0.520 nan 8.290 nan 0.000 0.560 189 S N -0.792 114.862 115.700 -0.076 0.000 2.507 189 S HA 0.114 4.584 4.470 -0.000 0.000 0.235 189 S C 2.137 176.549 174.600 -0.315 0.000 0.988 189 S CA 1.770 59.852 58.200 -0.196 0.000 0.944 189 S CB 0.014 63.148 63.200 -0.110 0.000 0.762 189 S HN 1.022 nan 8.310 nan 0.000 0.526 190 S N 0.468 116.118 115.700 -0.082 0.000 2.555 190 S HA 0.103 4.573 4.470 -0.000 0.000 0.230 190 S C 0.137 174.729 174.600 -0.013 0.000 0.978 190 S CA -0.029 58.185 58.200 0.023 0.000 0.934 190 S CB -0.419 62.920 63.200 0.232 0.000 0.766 190 S HN 0.706 nan 8.310 nan 0.000 0.533 191 Y N 2.673 122.822 120.300 -0.252 0.000 2.539 191 Y HA 0.476 5.026 4.550 -0.000 0.000 0.352 191 Y C 1.270 176.956 175.900 -0.355 0.000 1.004 191 Y CA -1.426 56.507 58.100 -0.279 0.000 1.278 191 Y CB 0.022 38.317 38.460 -0.275 0.000 1.136 191 Y HN 0.055 nan 8.280 nan 0.000 0.528 192 G N 4.843 113.214 108.800 -0.714 0.000 2.440 192 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 192 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 192 G C 1.245 175.636 174.900 -0.848 0.000 1.154 192 G CA 0.557 45.233 45.100 -0.707 0.000 0.767 192 G HN 0.720 nan 8.290 nan 0.000 0.552 193 F N 1.510 120.812 119.950 -1.079 0.000 2.641 193 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 193 F C 2.851 178.477 175.800 -0.291 0.000 1.146 193 F CA 1.068 58.587 58.000 -0.802 0.000 1.464 193 F CB -0.003 38.486 39.000 -0.852 0.000 1.101 193 F HN 0.329 nan 8.300 nan 0.000 0.585 194 Q N -0.246 119.370 119.800 -0.305 0.000 2.444 194 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 194 Q C -0.635 175.255 176.000 -0.183 0.000 0.948 194 Q CA 0.529 56.228 55.803 -0.173 0.000 0.946 194 Q CB -0.318 28.216 28.738 -0.340 0.000 1.027 194 Q HN 0.430 nan 8.270 nan 0.000 0.513 195 Y N 1.335 121.666 120.300 0.051 0.000 2.377 195 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 195 Y C 0.518 176.247 175.900 -0.286 0.000 1.011 195 Y CA -1.203 56.854 58.100 -0.071 0.000 1.093 195 Y CB 1.618 40.002 38.460 -0.127 0.000 1.201 195 Y HN 0.077 nan 8.280 nan 0.000 0.455 196 S N 2.081 117.488 115.700 -0.488 0.000 2.645 196 S HA 0.256 4.726 4.470 -0.000 0.000 0.266 196 S C -2.066 172.216 174.600 -0.530 0.000 1.258 196 S CA -1.168 56.259 58.200 -1.289 0.000 0.990 196 S CB 1.285 63.878 63.200 -1.013 0.000 0.967 196 S HN 0.411 nan 8.310 nan 0.000 0.556 197 P HA -0.139 nan 4.420 nan 0.000 0.215 197 P C 1.424 178.642 177.300 -0.136 0.000 1.157 197 P CA 1.404 64.384 63.100 -0.201 0.000 0.874 197 P CB -0.011 31.619 31.700 -0.117 0.000 0.790 198 K N -0.121 120.165 120.400 -0.190 0.000 2.063 198 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 198 K C 2.139 178.672 176.600 -0.112 0.000 1.048 198 K CA 1.608 57.832 56.287 -0.104 0.000 0.928 198 K CB -0.221 32.190 32.500 -0.148 0.000 0.713 198 K HN 0.155 nan 8.250 nan 0.000 0.442 199 Q N -0.380 119.330 119.800 -0.151 0.000 2.172 199 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 199 Q C 2.170 177.973 176.000 -0.327 0.000 0.964 199 Q CA 0.947 56.661 55.803 -0.149 0.000 0.855 199 Q CB -0.052 28.686 28.738 0.001 0.000 0.918 199 Q HN 0.263 nan 8.270 nan 0.000 0.444 200 R N 0.648 120.978 120.500 -0.283 0.000 2.081 200 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 200 R C 2.259 178.447 176.300 -0.187 0.000 1.131 200 R CA 1.228 57.144 56.100 -0.306 0.000 0.960 200 R CB -0.371 29.867 30.300 -0.103 0.000 0.856 200 R HN 0.215 nan 8.270 nan 0.000 0.436 201 V N 1.303 121.139 119.914 -0.129 0.000 2.295 201 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 201 V C 2.169 178.174 176.094 -0.150 0.000 1.049 201 V CA 2.553 64.785 62.300 -0.112 0.000 1.024 201 V CB -0.397 31.401 31.823 -0.041 0.000 0.648 201 V HN 0.564 nan 8.190 nan 0.000 0.447 202 E N -0.846 119.280 120.200 -0.124 0.000 2.070 202 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 202 E C 2.089 178.614 176.600 -0.126 0.000 1.004 202 E CA 2.290 58.623 56.400 -0.112 0.000 0.805 202 E CB -0.501 29.157 29.700 -0.069 0.000 0.744 202 E HN 0.716 nan 8.360 nan 0.000 0.451 203 F N 0.866 120.630 119.950 -0.309 0.000 2.146 203 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 203 F C 1.932 177.610 175.800 -0.204 0.000 1.096 203 F CA 1.168 58.992 58.000 -0.292 0.000 1.275 203 F CB -0.016 38.665 39.000 -0.532 0.000 1.008 203 F HN 0.012 nan 8.300 nan 0.000 0.480 204 L N -0.622 120.450 121.223 -0.251 0.000 1.994 204 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 204 L C 2.379 179.082 176.870 -0.278 0.000 1.071 204 L CA 1.186 55.861 54.840 -0.275 0.000 0.745 204 L CB -0.955 40.992 42.059 -0.186 0.000 0.892 204 L HN 0.014 nan 8.230 nan 0.000 0.431 205 V N 0.335 120.072 119.914 -0.294 0.000 2.237 205 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 205 V C 2.046 178.023 176.094 -0.196 0.000 1.046 205 V CA 2.394 64.509 62.300 -0.307 0.000 1.007 205 V CB -0.872 30.642 31.823 -0.515 0.000 0.638 205 V HN 0.523 nan 8.190 nan 0.000 0.445 206 N N -0.344 118.228 118.700 -0.213 0.000 2.192 206 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 206 N C 1.750 177.139 175.510 -0.202 0.000 1.013 206 N CA 1.716 54.664 53.050 -0.169 0.000 0.863 206 N CB -0.243 38.157 38.487 -0.145 0.000 0.990 206 N HN 0.475 nan 8.380 nan 0.000 0.430 207 T N 0.296 114.647 114.554 -0.339 0.000 2.777 207 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 207 T C 1.322 175.928 174.700 -0.156 0.000 1.040 207 T CA 0.604 62.499 62.100 -0.341 0.000 1.141 207 T CB -0.282 68.235 68.868 -0.586 0.000 0.868 207 T HN 0.438 nan 8.240 nan 0.000 0.444 208 W N 2.390 123.524 121.300 -0.276 0.000 2.335 208 W HA -0.120 4.540 4.660 -0.000 0.000 0.311 208 W C 1.831 178.261 176.519 -0.149 0.000 1.213 208 W CA 1.263 58.491 57.345 -0.195 0.000 1.274 208 W CB -0.193 29.150 29.460 -0.196 0.000 1.148 208 W HN 0.246 nan 8.180 nan 0.000 0.498 209 K N 0.283 120.701 120.400 0.030 0.000 2.211 209 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 209 K C 2.265 178.805 176.600 -0.101 0.000 1.050 209 K CA 1.616 57.884 56.287 -0.032 0.000 0.945 209 K CB -0.357 32.136 32.500 -0.012 0.000 0.732 209 K HN 0.086 nan 8.250 nan 0.000 0.451 210 S N 0.787 116.413 115.700 -0.123 0.000 2.423 210 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 210 S C 0.719 175.233 174.600 -0.143 0.000 1.014 210 S CA 0.668 58.797 58.200 -0.119 0.000 0.965 210 S CB 0.048 63.174 63.200 -0.123 0.000 0.785 210 S HN -0.031 nan 8.310 nan 0.000 0.495 211 K N 1.871 122.141 120.400 -0.215 0.000 2.218 211 K HA 0.354 4.674 4.320 -0.000 0.000 0.276 211 K C 0.923 177.397 176.600 -0.211 0.000 1.022 211 K CA -0.253 55.890 56.287 -0.239 0.000 0.946 211 K CB 0.978 33.257 32.500 -0.369 0.000 1.000 211 K HN 0.208 nan 8.250 nan 0.000 0.468 212 K N 0.883 121.189 120.400 -0.156 0.000 2.007 212 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 212 K C -0.099 176.419 176.600 -0.137 0.000 1.047 212 K CA 1.027 57.244 56.287 -0.117 0.000 0.937 212 K CB 0.122 32.572 32.500 -0.082 0.000 0.718 212 K HN 0.545 nan 8.250 nan 0.000 0.438 213 C N 3.532 122.740 119.300 -0.152 0.000 2.521 213 C HA 0.512 4.972 4.460 -0.000 0.000 0.291 213 C C -2.694 172.162 174.990 -0.225 0.000 1.074 213 C CA -2.644 56.285 59.018 -0.147 0.000 1.495 213 C CB 0.518 28.211 27.740 -0.078 0.000 1.862 213 C HN 0.296 nan 8.230 nan 0.000 0.418 214 P HA 0.245 nan 4.420 nan 0.000 0.272 214 P C -0.676 176.337 177.300 -0.479 0.000 1.223 214 P CA 0.169 62.817 63.100 -0.753 0.000 0.784 214 P CB 0.987 31.579 31.700 -1.845 0.000 0.923 215 M N 1.308 120.672 119.600 -0.393 0.000 2.470 215 M HA 0.651 5.131 4.480 -0.000 0.000 0.285 215 M C -1.232 175.046 176.300 -0.038 0.000 1.213 215 M CA -0.288 54.902 55.300 -0.184 0.000 0.901 215 M CB 2.396 34.935 32.600 -0.101 0.000 1.718 215 M HN 0.650 nan 8.290 nan 0.000 0.469 216 G N 2.997 111.848 108.800 0.084 0.000 2.677 216 G HA2 0.814 4.774 3.960 -0.000 0.000 0.291 216 G HA3 0.814 4.774 3.960 -0.000 0.000 0.291 216 G C -2.170 172.828 174.900 0.162 0.000 1.435 216 G CA -0.622 44.553 45.100 0.126 0.000 0.826 216 G HN 0.920 nan 8.290 nan 0.000 0.491 217 F N -0.773 119.143 119.950 -0.056 0.000 2.708 217 F HA 0.753 5.280 4.527 -0.000 0.000 0.309 217 F C -0.318 175.472 175.800 -0.018 0.000 1.120 217 F CA -1.265 56.702 58.000 -0.055 0.000 0.978 217 F CB 1.074 40.026 39.000 -0.080 0.000 1.283 217 F HN 0.722 nan 8.300 nan 0.000 0.439 218 S N 1.454 117.244 115.700 0.150 0.000 2.578 218 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 218 S C -1.470 173.329 174.600 0.331 0.000 1.195 218 S CA -0.569 57.697 58.200 0.111 0.000 1.050 218 S CB 1.650 64.894 63.200 0.073 0.000 1.012 218 S HN 0.956 nan 8.310 nan 0.000 0.511 219 Y N 0.945 121.359 120.300 0.190 0.000 2.326 219 Y HA 0.510 5.060 4.550 -0.000 0.000 0.329 219 Y C -1.293 174.734 175.900 0.212 0.000 0.973 219 Y CA -0.650 57.625 58.100 0.292 0.000 1.162 219 Y CB 1.577 40.316 38.460 0.465 0.000 1.147 219 Y HN 0.890 nan 8.280 nan 0.000 0.456 220 D N 3.916 124.249 120.400 -0.112 0.000 2.391 220 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 220 D C -0.650 175.601 176.300 -0.082 0.000 1.069 220 D CA -0.345 53.665 54.000 0.017 0.000 0.831 220 D CB 1.401 42.224 40.800 0.039 0.000 1.204 220 D HN 0.566 nan 8.370 nan 0.000 0.503 221 T N 0.857 115.523 114.554 0.187 0.000 2.913 221 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 221 T C 0.459 175.270 174.700 0.185 0.000 1.029 221 T CA -0.842 61.409 62.100 0.251 0.000 1.104 221 T CB 1.011 70.202 68.868 0.538 0.000 0.964 221 T HN 0.389 nan 8.240 nan 0.000 0.532 222 R N 1.876 122.451 120.500 0.125 0.000 2.296 222 R HA 0.288 4.627 4.340 -0.000 0.000 0.323 222 R C -0.201 176.222 176.300 0.204 0.000 1.067 222 R CA -0.436 55.727 56.100 0.106 0.000 0.946 222 R CB -0.935 29.374 30.300 0.014 0.000 0.991 222 R HN 0.937 nan 8.270 nan 0.000 0.448 223 C N 5.787 125.230 119.300 0.238 0.000 3.112 223 C HA -0.167 4.293 4.460 -0.000 0.000 0.265 223 C C 1.337 176.541 174.990 0.356 0.000 1.283 223 C CA 0.137 59.339 59.018 0.305 0.000 2.378 223 C CB -2.923 25.035 27.740 0.364 0.000 1.500 223 C HN 1.023 nan 8.230 nan 0.000 0.483 224 F N 1.902 121.972 119.950 0.200 0.000 2.065 224 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 224 F C 1.975 177.884 175.800 0.181 0.000 1.112 224 F CA 2.453 60.570 58.000 0.195 0.000 1.212 224 F CB -0.060 39.045 39.000 0.174 0.000 0.975 224 F HN 0.482 nan 8.300 nan 0.000 0.476 225 D N -0.285 120.387 120.400 0.454 0.000 2.149 225 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 225 D C 2.420 178.794 176.300 0.123 0.000 1.001 225 D CA 1.830 56.009 54.000 0.298 0.000 0.849 225 D CB -0.578 40.388 40.800 0.277 0.000 0.939 225 D HN 0.256 nan 8.370 nan 0.000 0.449 226 S N -0.710 115.073 115.700 0.138 0.000 2.481 226 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 226 S C 1.975 176.525 174.600 -0.083 0.000 0.996 226 S CA 1.311 59.497 58.200 -0.024 0.000 0.942 226 S CB -0.208 62.954 63.200 -0.064 0.000 0.768 226 S HN 0.531 nan 8.310 nan 0.000 0.520 227 T N -0.653 113.920 114.554 0.032 0.000 3.067 227 T HA 0.139 4.489 4.350 -0.000 0.000 0.261 227 T C 0.638 175.260 174.700 -0.129 0.000 1.110 227 T CA 0.006 62.118 62.100 0.021 0.000 1.113 227 T CB -0.390 68.461 68.868 -0.027 0.000 0.917 227 T HN 0.036 nan 8.240 nan 0.000 0.499 228 V N 4.153 123.954 119.914 -0.188 0.000 2.485 228 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 228 V C 1.190 177.230 176.094 -0.089 0.000 1.022 228 V CA -0.141 62.072 62.300 -0.146 0.000 1.067 228 V CB -0.001 31.780 31.823 -0.070 0.000 0.967 228 V HN 0.731 nan 8.190 nan 0.000 0.479 229 T N 1.244 115.757 114.554 -0.067 0.000 2.881 229 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 229 T C 1.008 175.686 174.700 -0.036 0.000 0.982 229 T CA -0.604 61.462 62.100 -0.056 0.000 0.989 229 T CB 1.262 70.103 68.868 -0.047 0.000 1.058 229 T HN 0.648 nan 8.240 nan 0.000 0.529 230 E N 0.326 120.505 120.200 -0.035 0.000 2.085 230 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 230 E C 2.274 178.870 176.600 -0.007 0.000 0.994 230 E CA 1.379 57.770 56.400 -0.015 0.000 0.801 230 E CB -0.262 29.428 29.700 -0.016 0.000 0.743 230 E HN 0.694 nan 8.360 nan 0.000 0.453 231 S N 0.875 116.564 115.700 -0.017 0.000 2.359 231 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 231 S C 1.555 176.156 174.600 0.003 0.000 1.035 231 S CA 1.692 59.883 58.200 -0.014 0.000 1.018 231 S CB -0.268 62.909 63.200 -0.038 0.000 0.876 231 S HN 0.153 nan 8.310 nan 0.000 0.448 232 D N 1.142 121.542 120.400 0.001 0.000 2.123 232 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 232 D C 1.865 178.173 176.300 0.012 0.000 0.992 232 D CA 1.253 55.268 54.000 0.026 0.000 0.833 232 D CB -0.410 40.398 40.800 0.014 0.000 0.954 232 D HN 0.492 nan 8.370 nan 0.000 0.455 233 I N 0.353 120.929 120.570 0.010 0.000 2.439 233 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 233 I C 2.410 178.531 176.117 0.007 0.000 1.139 233 I CA 0.772 62.082 61.300 0.017 0.000 1.438 233 I CB -0.004 38.027 38.000 0.052 0.000 1.085 233 I HN -0.108 nan 8.210 nan 0.000 0.427 234 R N -0.142 120.363 120.500 0.008 0.000 2.119 234 R HA -0.042 4.298 4.340 -0.000 0.000 0.222 234 R C 2.294 178.577 176.300 -0.028 0.000 1.088 234 R CA 0.779 56.881 56.100 0.004 0.000 0.984 234 R CB -0.156 30.150 30.300 0.010 0.000 0.884 234 R HN 0.177 nan 8.270 nan 0.000 0.447 235 V N 1.208 121.108 119.914 -0.024 0.000 2.358 235 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 235 V C 2.279 178.293 176.094 -0.135 0.000 1.047 235 V CA 1.788 64.066 62.300 -0.036 0.000 1.035 235 V CB -0.377 31.465 31.823 0.033 0.000 0.658 235 V HN 0.380 nan 8.190 nan 0.000 0.452 236 E N 0.130 120.223 120.200 -0.178 0.000 2.058 236 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 236 E C 2.298 178.482 176.600 -0.693 0.000 0.997 236 E CA 1.760 57.919 56.400 -0.402 0.000 0.801 236 E CB -0.162 29.352 29.700 -0.310 0.000 0.746 236 E HN 0.691 nan 8.360 nan 0.000 0.450 237 E N 0.160 120.134 120.200 -0.376 0.000 2.118 237 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 237 E C 2.089 178.612 176.600 -0.129 0.000 0.992 237 E CA 1.484 57.772 56.400 -0.186 0.000 0.804 237 E CB -0.096 29.627 29.700 0.037 0.000 0.741 237 E HN 0.308 nan 8.360 nan 0.000 0.458 238 S N 0.185 115.814 115.700 -0.118 0.000 2.419 238 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 238 S C 2.001 176.555 174.600 -0.076 0.000 1.016 238 S CA 0.939 59.101 58.200 -0.064 0.000 0.974 238 S CB -0.458 62.715 63.200 -0.046 0.000 0.786 238 S HN 0.315 nan 8.310 nan 0.000 0.492 239 I N -0.080 120.393 120.570 -0.162 0.000 2.286 239 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 239 I C 2.233 178.343 176.117 -0.012 0.000 1.104 239 I CA 1.112 62.337 61.300 -0.124 0.000 1.397 239 I CB -0.486 37.397 38.000 -0.195 0.000 1.072 239 I HN 0.213 nan 8.210 nan 0.000 0.417 240 Y N 1.054 121.346 120.300 -0.014 0.000 2.207 240 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 240 Y C 2.585 178.487 175.900 0.003 0.000 1.156 240 Y CA 0.674 58.770 58.100 -0.007 0.000 1.182 240 Y CB -0.955 37.514 38.460 0.014 0.000 0.979 240 Y HN 0.258 nan 8.280 nan 0.000 0.521 241 Q N -1.527 118.361 119.800 0.147 0.000 2.472 241 Q HA -0.068 4.272 4.340 -0.000 0.000 0.208 241 Q C 2.126 178.159 176.000 0.056 0.000 0.958 241 Q CA 0.575 56.432 55.803 0.090 0.000 0.932 241 Q CB -0.580 28.194 28.738 0.059 0.000 1.007 241 Q HN 0.485 nan 8.270 nan 0.000 0.508 242 C N 0.056 119.384 119.300 0.047 0.000 2.500 242 C HA 0.045 4.505 4.460 -0.000 0.000 0.273 242 C C 1.418 176.424 174.990 0.027 0.000 1.428 242 C CA -0.712 58.321 59.018 0.025 0.000 1.766 242 C CB -0.642 27.103 27.740 0.008 0.000 1.817 242 C HN 0.383 nan 8.230 nan 0.000 0.543 243 C N 1.556 120.882 119.300 0.044 0.000 2.595 243 C HA 0.171 4.631 4.460 -0.000 0.000 0.384 243 C C 0.552 175.559 174.990 0.029 0.000 1.289 243 C CA -0.526 58.511 59.018 0.031 0.000 2.372 243 C CB -0.070 27.691 27.740 0.036 0.000 2.593 243 C HN 0.504 nan 8.230 nan 0.000 0.639 244 D N 1.246 121.659 120.400 0.020 0.000 2.317 244 D HA 0.445 5.085 4.640 -0.000 0.000 0.252 244 D C -0.986 175.330 176.300 0.027 0.000 1.174 244 D CA 0.289 54.302 54.000 0.021 0.000 0.866 244 D CB 0.410 41.218 40.800 0.014 0.000 1.127 244 D HN 0.404 nan 8.370 nan 0.000 0.467 245 L N 2.207 123.450 121.223 0.034 0.000 2.393 245 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 245 L C 0.217 177.115 176.870 0.047 0.000 1.002 245 L CA -1.110 53.756 54.840 0.043 0.000 0.818 245 L CB 1.887 43.978 42.059 0.053 0.000 1.369 245 L HN 0.377 nan 8.230 nan 0.000 0.412 246 A N 2.050 124.905 122.820 0.058 0.000 2.425 246 A HA 0.411 4.730 4.320 -0.000 0.000 0.242 246 A C -1.836 175.791 177.584 0.072 0.000 1.077 246 A CA -0.816 51.259 52.037 0.063 0.000 0.781 246 A CB -0.114 18.931 19.000 0.075 0.000 1.020 246 A HN 0.646 nan 8.150 nan 0.000 0.494 247 P HA -0.183 nan 4.420 nan 0.000 0.215 247 P C 1.049 178.386 177.300 0.060 0.000 1.157 247 P CA 1.718 64.849 63.100 0.052 0.000 0.874 247 P CB 0.142 31.867 31.700 0.042 0.000 0.790 248 E N -0.749 119.518 120.200 0.112 0.000 2.150 248 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 248 E C 2.049 178.736 176.600 0.145 0.000 0.985 248 E CA 1.058 57.547 56.400 0.149 0.000 0.814 248 E CB -0.451 29.465 29.700 0.359 0.000 0.752 248 E HN 0.178 nan 8.360 nan 0.000 0.466 249 A N 1.572 124.520 122.820 0.214 0.000 1.898 249 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 249 A C 2.110 179.742 177.584 0.080 0.000 1.181 249 A CA 1.161 53.319 52.037 0.202 0.000 0.620 249 A CB -0.365 18.740 19.000 0.176 0.000 0.819 249 A HN 0.045 nan 8.150 nan 0.000 0.442 250 R N -0.977 119.559 120.500 0.060 0.000 2.081 250 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 250 R C 2.441 178.740 176.300 -0.002 0.000 1.131 250 R CA 1.943 58.065 56.100 0.036 0.000 0.960 250 R CB -0.191 30.130 30.300 0.035 0.000 0.856 250 R HN 0.566 nan 8.270 nan 0.000 0.436 251 Q N 0.077 119.853 119.800 -0.039 0.000 2.123 251 Q HA -0.021 4.318 4.340 -0.000 0.000 0.199 251 Q C 1.754 177.660 176.000 -0.157 0.000 0.966 251 Q CA 1.925 57.674 55.803 -0.090 0.000 0.845 251 Q CB -0.222 28.451 28.738 -0.109 0.000 0.907 251 Q HN 0.387 nan 8.270 nan 0.000 0.439 252 A N 0.357 123.035 122.820 -0.237 0.000 1.908 252 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 252 A C 2.136 179.633 177.584 -0.145 0.000 1.181 252 A CA 1.602 53.436 52.037 -0.339 0.000 0.627 252 A CB -0.789 17.899 19.000 -0.521 0.000 0.818 252 A HN 0.483 nan 8.150 nan 0.000 0.445 253 I N -1.351 119.197 120.570 -0.036 0.000 2.179 253 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 253 I C 2.699 178.846 176.117 0.051 0.000 1.088 253 I CA 1.668 63.004 61.300 0.059 0.000 1.357 253 I CB -0.272 37.797 38.000 0.115 0.000 1.051 253 I HN 0.265 nan 8.210 nan 0.000 0.409 254 R N 1.139 121.647 120.500 0.013 0.000 2.083 254 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 254 R C 2.373 178.650 176.300 -0.038 0.000 1.137 254 R CA 2.123 58.225 56.100 0.004 0.000 0.951 254 R CB -0.718 29.574 30.300 -0.013 0.000 0.851 254 R HN 0.186 nan 8.270 nan 0.000 0.434 255 S N 0.284 115.930 115.700 -0.090 0.000 2.368 255 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 255 S C 1.868 176.370 174.600 -0.163 0.000 1.030 255 S CA 1.333 59.459 58.200 -0.124 0.000 0.999 255 S CB -0.288 62.811 63.200 -0.167 0.000 0.844 255 S HN 0.255 nan 8.310 nan 0.000 0.459 256 L N 1.014 122.109 121.223 -0.214 0.000 2.042 256 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 256 L C 2.703 179.295 176.870 -0.464 0.000 1.076 256 L CA 1.242 55.827 54.840 -0.425 0.000 0.749 256 L CB -1.178 40.580 42.059 -0.501 0.000 0.893 256 L HN 0.310 nan 8.230 nan 0.000 0.432 257 T N -0.905 113.579 114.554 -0.116 0.000 2.684 257 T HA -0.175 4.174 4.350 -0.000 0.000 0.267 257 T C 1.780 176.490 174.700 0.017 0.000 1.036 257 T CA 1.334 63.492 62.100 0.097 0.000 1.148 257 T CB -0.110 68.867 68.868 0.182 0.000 0.863 257 T HN 0.306 nan 8.240 nan 0.000 0.436 258 E N 0.693 120.878 120.200 -0.025 0.000 2.158 258 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 258 E C 2.362 178.942 176.600 -0.034 0.000 0.982 258 E CA 0.595 56.984 56.400 -0.017 0.000 0.823 258 E CB -0.034 29.655 29.700 -0.019 0.000 0.766 258 E HN 0.416 nan 8.360 nan 0.000 0.468 259 R N -0.303 120.148 120.500 -0.082 0.000 2.223 259 R HA 0.115 4.455 4.340 -0.000 0.000 0.198 259 R C 1.772 178.009 176.300 -0.106 0.000 0.984 259 R CA 0.341 56.392 56.100 -0.083 0.000 1.018 259 R CB 0.383 30.622 30.300 -0.101 0.000 0.945 259 R HN 0.076 nan 8.270 nan 0.000 0.479 260 L N -2.400 118.722 121.223 -0.168 0.000 2.658 260 L HA 0.163 4.503 4.340 -0.000 0.000 0.222 260 L C 1.212 178.074 176.870 -0.013 0.000 1.033 260 L CA 0.520 55.269 54.840 -0.152 0.000 0.949 260 L CB -0.159 41.735 42.059 -0.275 0.000 1.698 260 L HN -0.176 nan 8.230 nan 0.000 0.498 261 Y N 1.558 121.870 120.300 0.020 0.000 2.242 261 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 261 Y C 2.466 178.371 175.900 0.007 0.000 1.137 261 Y CA 1.567 59.687 58.100 0.032 0.000 1.181 261 Y CB -1.052 37.449 38.460 0.069 0.000 0.989 261 Y HN 0.391 nan 8.280 nan 0.000 0.527 262 I N -2.759 117.896 120.570 0.142 0.000 2.928 262 I HA 0.381 4.551 4.170 -0.000 0.000 0.266 262 I C 1.068 177.191 176.117 0.011 0.000 1.234 262 I CA 0.931 62.271 61.300 0.067 0.000 1.483 262 I CB -0.305 37.724 38.000 0.049 0.000 1.097 262 I HN 0.096 nan 8.210 nan 0.000 0.455 263 G N -0.440 108.349 108.800 -0.019 0.000 2.324 263 G HA2 0.487 4.447 3.960 -0.000 0.000 0.293 263 G HA3 0.487 4.447 3.960 -0.000 0.000 0.293 263 G C -0.871 173.885 174.900 -0.239 0.000 1.297 263 G CA -0.254 44.773 45.100 -0.121 0.000 0.853 263 G HN 0.720 nan 8.290 nan 0.000 0.535 264 G N -0.877 107.514 108.800 -0.683 0.000 2.321 264 G HA2 0.695 4.655 3.960 -0.000 0.000 0.298 264 G HA3 0.695 4.655 3.960 -0.000 0.000 0.298 264 G C -3.458 170.763 174.900 -1.132 0.000 1.385 264 G CA 0.148 44.794 45.100 -0.756 0.000 0.856 264 G HN 0.814 nan 8.290 nan 0.000 0.584 265 P HA 0.464 nan 4.420 nan 0.000 0.274 265 P C -0.609 176.585 177.300 -0.177 0.000 1.231 265 P CA -0.196 62.747 63.100 -0.263 0.000 0.790 265 P CB 1.332 33.041 31.700 0.015 0.000 0.951 266 L N 2.188 123.359 121.223 -0.086 0.000 2.305 266 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 266 L C 0.498 177.372 176.870 0.006 0.000 1.013 266 L CA -0.219 54.602 54.840 -0.031 0.000 0.819 266 L CB 1.562 43.644 42.059 0.038 0.000 1.227 266 L HN 0.280 nan 8.230 nan 0.000 0.417 267 T N 1.491 116.027 114.554 -0.029 0.000 2.807 267 T HA 0.353 4.703 4.350 -0.000 0.000 0.279 267 T C -0.134 174.549 174.700 -0.029 0.000 0.993 267 T CA -0.840 61.246 62.100 -0.022 0.000 0.970 267 T CB 1.442 70.284 68.868 -0.044 0.000 0.950 267 T HN 0.641 nan 8.240 nan 0.000 0.441 268 N N 0.700 119.399 118.700 -0.002 0.000 2.366 268 N HA 0.148 4.888 4.740 -0.000 0.000 0.277 268 N C 1.405 176.908 175.510 -0.012 0.000 1.275 268 N CA -0.424 52.626 53.050 -0.001 0.000 0.964 268 N CB 0.033 38.529 38.487 0.016 0.000 1.167 268 N HN 0.445 nan 8.380 nan 0.000 0.568 269 S N -1.593 114.108 115.700 0.002 0.000 2.507 269 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 269 S C 0.861 175.461 174.600 -0.001 0.000 0.988 269 S CA 0.455 58.659 58.200 0.006 0.000 0.944 269 S CB -0.427 62.789 63.200 0.027 0.000 0.762 269 S HN 0.581 nan 8.310 nan 0.000 0.526 270 K N 0.619 121.018 120.400 -0.001 0.000 2.404 270 K HA 0.254 4.573 4.320 -0.000 0.000 0.194 270 K C 1.275 177.869 176.600 -0.011 0.000 1.023 270 K CA 0.468 56.753 56.287 -0.005 0.000 1.094 270 K CB 0.010 32.511 32.500 0.001 0.000 0.841 270 K HN 0.556 nan 8.250 nan 0.000 0.523 271 G N 1.938 110.729 108.800 -0.016 0.000 2.157 271 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 271 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 271 G C -0.178 174.717 174.900 -0.008 0.000 0.979 271 G CA -0.098 44.989 45.100 -0.021 0.000 0.650 271 G HN 0.367 nan 8.290 nan 0.000 0.529 272 Q N 0.150 119.952 119.800 0.003 0.000 2.230 272 Q HA 0.349 4.689 4.340 -0.000 0.000 0.248 272 Q C 0.314 176.330 176.000 0.027 0.000 0.915 272 Q CA -0.561 55.252 55.803 0.016 0.000 0.900 272 Q CB 1.001 29.752 28.738 0.021 0.000 1.229 272 Q HN 0.380 nan 8.270 nan 0.000 0.439 273 N N 1.575 120.298 118.700 0.038 0.000 2.420 273 N HA 0.022 4.762 4.740 -0.000 0.000 0.262 273 N C -0.195 175.367 175.510 0.086 0.000 1.144 273 N CA -0.393 52.690 53.050 0.055 0.000 0.952 273 N CB 0.564 39.084 38.487 0.056 0.000 1.081 273 N HN 0.611 nan 8.380 nan 0.000 0.480 274 C N 2.964 122.332 119.300 0.113 0.000 2.533 274 C HA 0.367 4.826 4.460 -0.000 0.000 0.272 274 C C 1.307 176.458 174.990 0.267 0.000 1.371 274 C CA 0.533 59.669 59.018 0.196 0.000 1.758 274 C CB -1.100 26.783 27.740 0.237 0.000 1.972 274 C HN 0.964 nan 8.230 nan 0.000 0.522 275 G N -1.606 107.287 108.800 0.156 0.000 2.403 275 G HA2 0.289 4.249 3.960 -0.000 0.000 0.223 275 G HA3 0.289 4.249 3.960 -0.000 0.000 0.223 275 G C -2.087 172.848 174.900 0.059 0.000 1.287 275 G CA -0.376 44.776 45.100 0.086 0.000 0.982 275 G HN 0.039 nan 8.290 nan 0.000 0.471 276 Y N 0.432 120.621 120.300 -0.185 0.000 2.513 276 Y HA 0.749 5.299 4.550 -0.000 0.000 0.340 276 Y C -0.146 175.610 175.900 -0.240 0.000 1.055 276 Y CA -0.806 57.197 58.100 -0.161 0.000 1.020 276 Y CB 2.057 40.433 38.460 -0.141 0.000 1.301 276 Y HN 0.738 nan 8.280 nan 0.000 0.453 277 R N 4.214 124.452 120.500 -0.436 0.000 2.514 277 R HA 0.617 4.957 4.340 -0.000 0.000 0.301 277 R C -0.853 175.250 176.300 -0.328 0.000 0.962 277 R CA -0.622 55.202 56.100 -0.461 0.000 0.882 277 R CB 1.066 31.164 30.300 -0.337 0.000 1.143 277 R HN 0.919 nan 8.270 nan 0.000 0.452 278 R N 3.037 123.322 120.500 -0.358 0.000 2.637 278 R HA 0.221 4.561 4.340 -0.000 0.000 0.446 278 R C -0.684 175.475 176.300 -0.234 0.000 1.024 278 R CA -0.324 55.660 56.100 -0.193 0.000 1.080 278 R CB 0.517 30.744 30.300 -0.121 0.000 1.421 278 R HN 0.802 nan 8.270 nan 0.000 0.593 279 C N -1.997 117.127 119.300 -0.294 0.000 3.321 279 C HA 0.589 5.049 4.460 -0.000 0.000 0.363 279 C C -0.188 174.744 174.990 -0.097 0.000 1.705 279 C CA -1.516 57.376 59.018 -0.210 0.000 1.298 279 C CB 1.231 28.793 27.740 -0.297 0.000 2.086 279 C HN 0.418 nan 8.230 nan 0.000 0.438 280 R N 1.074 121.565 120.500 -0.015 0.000 2.522 280 R HA 0.465 4.805 4.340 -0.000 0.000 0.284 280 R C 0.117 176.477 176.300 0.101 0.000 1.032 280 R CA 0.903 57.044 56.100 0.068 0.000 1.049 280 R CB 0.107 30.486 30.300 0.131 0.000 0.956 280 R HN 1.124 nan 8.270 nan 0.000 0.422 281 A N 3.427 126.319 122.820 0.119 0.000 2.366 281 A HA 0.197 4.517 4.320 -0.000 0.000 0.272 281 A C 1.034 178.720 177.584 0.170 0.000 1.135 281 A CA -0.032 52.096 52.037 0.152 0.000 0.804 281 A CB 0.724 19.820 19.000 0.160 0.000 1.064 281 A HN 1.014 nan 8.150 nan 0.000 0.499 282 S N 2.046 117.860 115.700 0.191 0.000 2.481 282 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 282 S C 1.063 175.766 174.600 0.173 0.000 0.996 282 S CA 0.841 59.149 58.200 0.181 0.000 0.942 282 S CB -0.004 63.308 63.200 0.186 0.000 0.768 282 S HN 1.294 nan 8.310 nan 0.000 0.520 283 G N 1.912 110.838 108.800 0.209 0.000 4.804 283 G HA2 0.530 4.490 3.960 -0.000 0.000 0.310 283 G HA3 0.530 4.490 3.960 -0.000 0.000 0.310 283 G C -0.223 174.807 174.900 0.218 0.000 1.389 283 G CA -0.183 45.045 45.100 0.212 0.000 1.106 283 G HN 0.563 nan 8.290 nan 0.000 0.595 284 V N -2.159 117.866 119.914 0.185 0.000 3.046 284 V HA 0.572 4.692 4.120 -0.000 0.000 0.316 284 V C 1.365 177.543 176.094 0.139 0.000 1.104 284 V CA -0.973 61.454 62.300 0.211 0.000 1.006 284 V CB 1.754 33.764 31.823 0.313 0.000 1.058 284 V HN 0.095 nan 8.190 nan 0.000 0.440 285 L N 2.589 123.907 121.223 0.158 0.000 2.079 285 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 285 L C 2.434 179.323 176.870 0.033 0.000 1.081 285 L CA 3.100 58.013 54.840 0.122 0.000 0.752 285 L CB -0.718 41.437 42.059 0.160 0.000 0.896 285 L HN 1.091 nan 8.230 nan 0.000 0.433 286 T N -5.052 109.450 114.554 -0.086 0.000 3.160 286 T HA -0.105 4.245 4.350 -0.000 0.000 0.257 286 T C 1.765 176.413 174.700 -0.087 0.000 1.147 286 T CA 0.905 62.901 62.100 -0.173 0.000 1.064 286 T CB -0.991 67.600 68.868 -0.461 0.000 0.949 286 T HN 0.510 nan 8.240 nan 0.000 0.526 287 T N 0.377 114.914 114.554 -0.028 0.000 2.867 287 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 287 T C 2.158 176.883 174.700 0.042 0.000 1.057 287 T CA 1.646 63.762 62.100 0.026 0.000 1.136 287 T CB -0.634 68.280 68.868 0.075 0.000 0.874 287 T HN 0.420 nan 8.240 nan 0.000 0.466 288 S N -0.661 115.041 115.700 0.002 0.000 2.345 288 S HA -0.097 4.373 4.470 -0.000 0.000 0.219 288 S C 2.466 177.091 174.600 0.042 0.000 1.031 288 S CA 1.197 59.389 58.200 -0.014 0.000 0.984 288 S CB -1.130 61.958 63.200 -0.186 0.000 0.874 288 S HN 0.769 nan 8.310 nan 0.000 0.451 289 C N 1.476 120.778 119.300 0.002 0.000 2.413 289 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 289 C C 2.839 177.888 174.990 0.099 0.000 1.228 289 C CA 1.320 60.362 59.018 0.041 0.000 1.731 289 C CB -1.836 25.894 27.740 -0.017 0.000 2.042 289 C HN 0.710 nan 8.230 nan 0.000 0.468 290 G N 0.561 109.425 108.800 0.107 0.000 2.459 290 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 290 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 290 G C 1.494 176.482 174.900 0.146 0.000 1.183 290 G CA 1.236 46.404 45.100 0.114 0.000 0.776 290 G HN 0.612 nan 8.290 nan 0.000 0.552 291 N N 0.356 119.154 118.700 0.164 0.000 2.166 291 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 291 N C 2.403 177.973 175.510 0.100 0.000 1.019 291 N CA 1.636 54.803 53.050 0.194 0.000 0.856 291 N CB -0.729 37.779 38.487 0.035 0.000 0.993 291 N HN 0.290 nan 8.380 nan 0.000 0.426 292 T N 1.598 116.218 114.554 0.110 0.000 2.701 292 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 292 T C 2.138 176.928 174.700 0.149 0.000 1.040 292 T CA 0.712 62.893 62.100 0.135 0.000 1.147 292 T CB -0.348 68.670 68.868 0.250 0.000 0.865 292 T HN 0.127 nan 8.240 nan 0.000 0.426 293 L N 0.719 122.008 121.223 0.110 0.000 2.046 293 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 293 L C 2.932 179.890 176.870 0.147 0.000 1.077 293 L CA 1.234 56.121 54.840 0.078 0.000 0.747 293 L CB -1.088 40.973 42.059 0.003 0.000 0.896 293 L HN 0.290 nan 8.230 nan 0.000 0.432 294 T N -1.386 113.276 114.554 0.180 0.000 2.777 294 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 294 T C 2.033 176.920 174.700 0.312 0.000 1.040 294 T CA 1.409 63.646 62.100 0.228 0.000 1.141 294 T CB -0.414 68.621 68.868 0.279 0.000 0.868 294 T HN 0.463 nan 8.240 nan 0.000 0.444 295 C N 0.645 120.177 119.300 0.386 0.000 2.432 295 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 295 C C 2.379 177.517 174.990 0.246 0.000 1.249 295 C CA 0.584 59.815 59.018 0.356 0.000 1.725 295 C CB -1.390 26.450 27.740 0.168 0.000 2.028 295 C HN 0.657 nan 8.230 nan 0.000 0.477 296 Y N 1.032 121.388 120.300 0.093 0.000 2.128 296 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 296 Y C 2.207 178.121 175.900 0.023 0.000 1.154 296 Y CA 2.164 60.297 58.100 0.055 0.000 1.149 296 Y CB -0.617 37.863 38.460 0.033 0.000 0.976 296 Y HN 0.339 nan 8.280 nan 0.000 0.505 297 L N 1.178 122.498 121.223 0.161 0.000 1.989 297 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 297 L C 2.105 178.886 176.870 -0.148 0.000 1.071 297 L CA 2.084 56.894 54.840 -0.050 0.000 0.749 297 L CB -0.935 41.056 42.059 -0.114 0.000 0.890 297 L HN 0.193 nan 8.230 nan 0.000 0.431 298 K N -0.574 119.806 120.400 -0.033 0.000 2.057 298 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 298 K C 2.079 178.700 176.600 0.036 0.000 1.049 298 K CA 1.325 57.603 56.287 -0.014 0.000 0.931 298 K CB -0.409 32.168 32.500 0.128 0.000 0.714 298 K HN 0.499 nan 8.250 nan 0.000 0.440 299 A N 1.048 123.880 122.820 0.020 0.000 1.873 299 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 299 A C 2.252 179.867 177.584 0.052 0.000 1.186 299 A CA 1.943 54.021 52.037 0.069 0.000 0.616 299 A CB -1.004 18.084 19.000 0.147 0.000 0.823 299 A HN 0.236 nan 8.150 nan 0.000 0.442 300 T N 0.570 115.027 114.554 -0.161 0.000 2.684 300 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 300 T C 2.169 176.822 174.700 -0.078 0.000 1.036 300 T CA 1.808 63.781 62.100 -0.212 0.000 1.148 300 T CB -0.489 68.102 68.868 -0.462 0.000 0.863 300 T HN 0.597 nan 8.240 nan 0.000 0.436 301 A N 1.120 123.909 122.820 -0.051 0.000 2.015 301 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 301 A C 2.580 180.237 177.584 0.122 0.000 1.163 301 A CA 1.623 53.691 52.037 0.053 0.000 0.646 301 A CB -0.869 18.180 19.000 0.082 0.000 0.806 301 A HN 0.512 nan 8.150 nan 0.000 0.448 302 A N -0.970 121.928 122.820 0.130 0.000 1.929 302 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 302 A C 2.252 179.895 177.584 0.098 0.000 1.176 302 A CA 1.504 53.516 52.037 -0.043 0.000 0.628 302 A CB -1.174 17.475 19.000 -0.584 0.000 0.816 302 A HN 0.582 nan 8.150 nan 0.000 0.444 303 C N -0.650 118.805 119.300 0.258 0.000 2.429 303 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 303 C C 2.848 177.859 174.990 0.034 0.000 1.262 303 C CA 1.098 60.265 59.018 0.248 0.000 1.733 303 C CB -1.339 26.495 27.740 0.156 0.000 2.010 303 C HN 0.599 nan 8.230 nan 0.000 0.483 304 R N 1.191 121.626 120.500 -0.108 0.000 2.096 304 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 304 R C 2.387 178.432 176.300 -0.425 0.000 1.127 304 R CA 1.576 57.490 56.100 -0.310 0.000 0.968 304 R CB -0.503 29.485 30.300 -0.520 0.000 0.861 304 R HN 0.554 nan 8.270 nan 0.000 0.440 305 A N 1.259 123.860 122.820 -0.364 0.000 1.930 305 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 305 A C 2.257 179.825 177.584 -0.027 0.000 1.175 305 A CA 1.546 53.505 52.037 -0.131 0.000 0.627 305 A CB -0.395 18.597 19.000 -0.014 0.000 0.815 305 A HN 0.376 nan 8.150 nan 0.000 0.443 306 A N -1.085 121.738 122.820 0.003 0.000 2.169 306 A HA 0.229 4.549 4.320 -0.000 0.000 0.212 306 A C 0.909 178.515 177.584 0.037 0.000 1.153 306 A CA 0.775 52.843 52.037 0.053 0.000 0.756 306 A CB -0.412 18.683 19.000 0.159 0.000 0.813 306 A HN 0.496 nan 8.150 nan 0.000 0.471 307 K N -1.204 119.202 120.400 0.010 0.000 3.393 307 K HA -0.151 4.169 4.320 -0.000 0.000 0.272 307 K C -1.306 175.306 176.600 0.019 0.000 1.004 307 K CA 0.178 56.469 56.287 0.008 0.000 0.764 307 K CB -1.832 30.678 32.500 0.017 0.000 1.373 307 K HN 0.286 nan 8.250 nan 0.000 0.458 308 L N 1.490 122.730 121.223 0.027 0.000 2.312 308 L HA 0.187 4.527 4.340 -0.000 0.000 0.281 308 L C 0.947 177.822 176.870 0.008 0.000 1.070 308 L CA 0.098 54.953 54.840 0.025 0.000 0.805 308 L CB 1.224 43.310 42.059 0.046 0.000 1.174 308 L HN 0.136 nan 8.230 nan 0.000 0.434 309 Q N 2.554 122.354 119.800 -0.001 0.000 2.296 309 Q HA 0.096 4.436 4.340 -0.000 0.000 0.262 309 Q C -0.629 175.357 176.000 -0.024 0.000 0.981 309 Q CA -0.257 55.539 55.803 -0.012 0.000 0.905 309 Q CB 0.650 29.379 28.738 -0.015 0.000 1.186 309 Q HN 0.508 nan 8.270 nan 0.000 0.399 310 D N 0.745 121.132 120.400 -0.023 0.000 2.740 310 D HA -0.168 4.472 4.640 -0.000 0.000 0.231 310 D C -0.743 175.533 176.300 -0.039 0.000 1.194 310 D CA 0.560 54.542 54.000 -0.029 0.000 0.673 310 D CB -1.646 39.129 40.800 -0.043 0.000 0.995 310 D HN 0.445 nan 8.370 nan 0.000 0.411 311 C N 0.855 120.137 119.300 -0.029 0.000 2.576 311 C HA 0.404 4.864 4.460 -0.000 0.000 0.401 311 C C 1.165 176.137 174.990 -0.030 0.000 1.314 311 C CA -0.204 58.789 59.018 -0.043 0.000 1.855 311 C CB 0.368 28.087 27.740 -0.036 0.000 2.537 311 C HN 0.341 nan 8.230 nan 0.000 0.578 312 T N 6.151 120.682 114.554 -0.038 0.000 2.807 312 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 312 T C -0.143 174.571 174.700 0.024 0.000 0.993 312 T CA -0.313 61.801 62.100 0.025 0.000 0.970 312 T CB 0.907 69.782 68.868 0.011 0.000 0.950 312 T HN 0.574 nan 8.240 nan 0.000 0.441 313 M N 2.812 122.469 119.600 0.095 0.000 2.705 313 M HA 0.736 5.216 4.480 -0.000 0.000 0.311 313 M C -1.341 175.071 176.300 0.185 0.000 1.214 313 M CA -1.307 54.039 55.300 0.075 0.000 0.920 313 M CB 1.754 34.375 32.600 0.035 0.000 1.687 313 M HN 0.325 nan 8.290 nan 0.000 0.481 314 L N 1.825 123.120 121.223 0.119 0.000 2.441 314 L HA 0.658 4.998 4.340 -0.000 0.000 0.270 314 L C -1.682 175.195 176.870 0.013 0.000 0.973 314 L CA -0.393 54.513 54.840 0.111 0.000 0.842 314 L CB 1.896 44.045 42.059 0.150 0.000 1.239 314 L HN 0.561 nan 8.230 nan 0.000 0.406 315 V N 4.688 124.590 119.914 -0.020 0.000 2.540 315 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 315 V C -0.584 175.341 176.094 -0.282 0.000 1.035 315 V CA -0.700 61.563 62.300 -0.061 0.000 0.873 315 V CB 2.001 33.885 31.823 0.101 0.000 0.992 315 V HN 0.781 nan 8.190 nan 0.000 0.428 316 N N 3.815 122.297 118.700 -0.364 0.000 2.576 316 N HA 0.471 5.210 4.740 -0.000 0.000 0.269 316 N C 0.568 175.952 175.510 -0.209 0.000 1.058 316 N CA 0.292 52.905 53.050 -0.728 0.000 0.860 316 N CB 2.266 40.182 38.487 -0.952 0.000 1.249 316 N HN 1.005 nan 8.380 nan 0.000 0.525 317 G N 3.434 112.255 108.800 0.036 0.000 2.629 317 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.313 317 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.313 317 G C 0.438 175.199 174.900 -0.231 0.000 1.217 317 G CA 0.939 46.043 45.100 0.007 0.000 0.994 317 G HN 0.681 nan 8.290 nan 0.000 0.549 318 D N 1.285 121.469 120.400 -0.359 0.000 2.339 318 D HA 0.131 4.771 4.640 -0.000 0.000 0.217 318 D C 0.042 176.241 176.300 -0.170 0.000 1.050 318 D CA 0.417 54.070 54.000 -0.578 0.000 0.856 318 D CB -0.128 40.211 40.800 -0.767 0.000 0.922 318 D HN 0.392 nan 8.370 nan 0.000 0.518 319 D N 1.046 121.389 120.400 -0.097 0.000 2.325 319 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 319 D C -0.495 175.797 176.300 -0.013 0.000 1.196 319 D CA -0.318 53.665 54.000 -0.028 0.000 0.866 319 D CB 1.808 42.581 40.800 -0.047 0.000 1.101 319 D HN 0.148 nan 8.370 nan 0.000 0.476 320 L N 3.640 124.899 121.223 0.060 0.000 2.386 320 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 320 L C -1.470 175.410 176.870 0.017 0.000 0.993 320 L CA -0.679 54.200 54.840 0.065 0.000 0.819 320 L CB 2.129 44.289 42.059 0.167 0.000 1.294 320 L HN 0.111 nan 8.230 nan 0.000 0.414 321 V N 5.549 125.425 119.914 -0.064 0.000 2.925 321 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 321 V C -1.701 174.228 176.094 -0.276 0.000 1.104 321 V CA -0.197 62.002 62.300 -0.168 0.000 0.954 321 V CB 2.380 34.142 31.823 -0.102 0.000 1.022 321 V HN 0.856 nan 8.190 nan 0.000 0.427 322 V N 7.134 126.725 119.914 -0.538 0.000 2.888 322 V HA 0.705 4.824 4.120 -0.000 0.000 0.309 322 V C -1.475 174.361 176.094 -0.430 0.000 1.114 322 V CA -0.427 61.563 62.300 -0.516 0.000 0.940 322 V CB 2.145 33.559 31.823 -0.681 0.000 1.021 322 V HN 0.828 nan 8.190 nan 0.000 0.426 323 I N 6.905 127.347 120.570 -0.214 0.000 2.439 323 I HA 0.636 4.806 4.170 -0.000 0.000 0.285 323 I C 0.005 176.045 176.117 -0.127 0.000 1.021 323 I CA -0.406 60.826 61.300 -0.113 0.000 1.091 323 I CB 1.541 39.527 38.000 -0.022 0.000 1.242 323 I HN 0.985 nan 8.210 nan 0.000 0.439 324 C N 2.396 121.625 119.300 -0.119 0.000 3.119 324 C HA 0.608 5.068 4.460 -0.000 0.000 0.359 324 C C -0.219 174.695 174.990 -0.127 0.000 1.486 324 C CA -0.863 58.095 59.018 -0.099 0.000 1.556 324 C CB 1.829 29.544 27.740 -0.041 0.000 2.063 324 C HN 0.608 nan 8.230 nan 0.000 0.454 325 E N 1.933 122.078 120.200 -0.093 0.000 2.152 325 E HA 0.259 4.609 4.350 -0.000 0.000 0.285 325 E C 0.192 176.762 176.600 -0.050 0.000 1.043 325 E CA 0.524 56.868 56.400 -0.093 0.000 0.839 325 E CB 1.572 31.230 29.700 -0.071 0.000 1.069 325 E HN 0.738 nan 8.360 nan 0.000 0.399 326 S N 2.140 117.816 115.700 -0.041 0.000 2.566 326 S HA 0.199 4.669 4.470 -0.000 0.000 0.280 326 S C 0.551 175.164 174.600 0.022 0.000 1.343 326 S CA 0.424 58.647 58.200 0.038 0.000 1.036 326 S CB 0.552 63.825 63.200 0.123 0.000 0.866 326 S HN 0.529 nan 8.310 nan 0.000 0.526 327 A N 2.626 125.470 122.820 0.041 0.000 2.603 327 A HA 0.658 4.978 4.320 -0.000 0.000 0.277 327 A C 0.658 178.253 177.584 0.018 0.000 1.158 327 A CA 0.272 52.320 52.037 0.019 0.000 0.962 327 A CB -0.385 18.624 19.000 0.015 0.000 1.189 327 A HN 1.870 nan 8.150 nan 0.000 0.552 328 G N -1.624 107.192 108.800 0.027 0.000 2.627 328 G HA2 0.109 4.069 3.960 -0.000 0.000 0.680 328 G HA3 0.109 4.069 3.960 -0.000 0.000 0.680 328 G C 0.296 175.214 174.900 0.029 0.000 1.341 328 G CA -0.087 45.016 45.100 0.004 0.000 0.835 328 G HN 0.218 nan 8.290 nan 0.000 0.643 329 T N 0.604 115.149 114.554 -0.016 0.000 2.665 329 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 329 T C 2.405 177.138 174.700 0.056 0.000 1.035 329 T CA 2.588 64.700 62.100 0.020 0.000 1.151 329 T CB -0.160 68.670 68.868 -0.063 0.000 0.862 329 T HN 0.577 nan 8.240 nan 0.000 0.438 330 Q N 0.554 120.367 119.800 0.023 0.000 2.046 330 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 330 Q C 2.413 178.429 176.000 0.026 0.000 0.975 330 Q CA 1.352 57.169 55.803 0.022 0.000 0.836 330 Q CB -0.136 28.607 28.738 0.009 0.000 0.896 330 Q HN 0.485 nan 8.270 nan 0.000 0.428 331 E N 0.780 120.995 120.200 0.025 0.000 2.048 331 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 331 E C 1.674 178.291 176.600 0.028 0.000 1.021 331 E CA 1.590 58.004 56.400 0.023 0.000 0.825 331 E CB -0.725 28.988 29.700 0.022 0.000 0.756 331 E HN 0.433 nan 8.360 nan 0.000 0.454 332 D N 1.169 121.602 120.400 0.054 0.000 2.126 332 D HA -0.161 4.479 4.640 -0.000 0.000 0.190 332 D C 1.947 178.251 176.300 0.007 0.000 1.001 332 D CA 2.105 56.135 54.000 0.051 0.000 0.841 332 D CB -0.539 40.348 40.800 0.144 0.000 0.949 332 D HN 0.272 nan 8.370 nan 0.000 0.446 333 A N 0.881 123.718 122.820 0.028 0.000 1.908 333 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 333 A C 2.305 179.880 177.584 -0.015 0.000 1.181 333 A CA 2.556 54.593 52.037 -0.001 0.000 0.627 333 A CB -0.815 18.198 19.000 0.021 0.000 0.818 333 A HN 0.259 nan 8.150 nan 0.000 0.445 334 A N -0.432 122.387 122.820 -0.001 0.000 2.015 334 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 334 A C 2.406 179.986 177.584 -0.006 0.000 1.163 334 A CA 1.771 53.806 52.037 -0.003 0.000 0.646 334 A CB -0.793 18.210 19.000 0.004 0.000 0.806 334 A HN 1.013 nan 8.150 nan 0.000 0.448 335 A N -0.562 122.251 122.820 -0.012 0.000 1.930 335 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 335 A C 2.007 179.582 177.584 -0.016 0.000 1.175 335 A CA 1.543 53.576 52.037 -0.007 0.000 0.627 335 A CB -0.465 18.530 19.000 -0.008 0.000 0.815 335 A HN 0.399 nan 8.150 nan 0.000 0.443 336 L N -0.442 120.722 121.223 -0.098 0.000 2.046 336 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 336 L C 2.627 179.503 176.870 0.010 0.000 1.077 336 L CA 1.706 56.454 54.840 -0.152 0.000 0.747 336 L CB -0.539 41.338 42.059 -0.304 0.000 0.896 336 L HN 0.321 nan 8.230 nan 0.000 0.432 337 R N -1.034 119.464 120.500 -0.003 0.000 2.096 337 R HA -0.216 4.124 4.340 -0.000 0.000 0.240 337 R C 2.262 178.580 176.300 0.031 0.000 1.139 337 R CA 1.473 57.583 56.100 0.017 0.000 0.952 337 R CB -0.635 29.667 30.300 0.003 0.000 0.854 337 R HN 0.434 nan 8.270 nan 0.000 0.436 338 A N 0.806 123.644 122.820 0.030 0.000 1.858 338 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 338 A C 2.003 179.603 177.584 0.028 0.000 1.190 338 A CA 1.388 53.438 52.037 0.021 0.000 0.617 338 A CB -0.821 18.195 19.000 0.026 0.000 0.827 338 A HN 0.415 nan 8.150 nan 0.000 0.443 339 F N 1.493 121.395 119.950 -0.081 0.000 2.120 339 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 339 F C 2.385 178.136 175.800 -0.082 0.000 1.095 339 F CA 2.384 60.331 58.000 -0.088 0.000 1.249 339 F CB -0.531 38.405 39.000 -0.106 0.000 0.995 339 F HN 0.218 nan 8.300 nan 0.000 0.480 340 T N -0.135 114.479 114.554 0.100 0.000 2.821 340 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 340 T C 1.652 176.322 174.700 -0.051 0.000 1.046 340 T CA 1.596 63.754 62.100 0.096 0.000 1.139 340 T CB -0.270 68.728 68.868 0.216 0.000 0.871 340 T HN 0.398 nan 8.240 nan 0.000 0.454 341 E N 1.166 121.322 120.200 -0.073 0.000 2.072 341 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 341 E C 2.532 179.000 176.600 -0.219 0.000 0.985 341 E CA 0.985 57.320 56.400 -0.108 0.000 0.801 341 E CB -0.199 29.453 29.700 -0.080 0.000 0.750 341 E HN 0.467 nan 8.360 nan 0.000 0.452 342 A N 1.166 123.798 122.820 -0.313 0.000 1.873 342 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 342 A C 2.155 179.331 177.584 -0.680 0.000 1.186 342 A CA 1.185 52.900 52.037 -0.537 0.000 0.616 342 A CB -0.317 18.391 19.000 -0.487 0.000 0.823 342 A HN 0.112 nan 8.150 nan 0.000 0.442 343 M N -0.153 119.134 119.600 -0.522 0.000 2.108 343 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 343 M C 2.203 178.427 176.300 -0.127 0.000 1.066 343 M CA 2.142 57.257 55.300 -0.310 0.000 1.107 343 M CB -1.952 30.398 32.600 -0.418 0.000 1.356 343 M HN 0.467 nan 8.290 nan 0.000 0.406 344 T N -0.317 114.164 114.554 -0.120 0.000 2.746 344 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 344 T C 2.013 176.661 174.700 -0.087 0.000 1.039 344 T CA 1.337 63.404 62.100 -0.056 0.000 1.142 344 T CB -0.227 68.614 68.868 -0.046 0.000 0.866 344 T HN 0.340 nan 8.240 nan 0.000 0.444 345 R N -0.122 120.265 120.500 -0.189 0.000 2.081 345 R HA -0.032 4.307 4.340 -0.000 0.000 0.235 345 R C 1.871 178.126 176.300 -0.074 0.000 1.131 345 R CA 1.356 57.349 56.100 -0.177 0.000 0.960 345 R CB -0.313 29.813 30.300 -0.289 0.000 0.856 345 R HN 0.567 nan 8.270 nan 0.000 0.436 346 Y N -0.470 119.782 120.300 -0.080 0.000 2.619 346 Y HA -0.053 4.496 4.550 -0.000 0.000 0.308 346 Y C 0.930 176.787 175.900 -0.071 0.000 1.192 346 Y CA 0.003 58.049 58.100 -0.090 0.000 1.319 346 Y CB 0.296 38.728 38.460 -0.047 0.000 1.030 346 Y HN 0.077 nan 8.280 nan 0.000 0.517 347 S N 0.135 115.882 115.700 0.079 0.000 3.909 347 S HA -0.161 4.309 4.470 -0.000 0.000 0.326 347 S C -0.232 174.395 174.600 0.045 0.000 1.083 347 S CA 0.303 58.532 58.200 0.048 0.000 0.939 347 S CB -1.427 61.789 63.200 0.027 0.000 0.886 347 S HN 0.606 nan 8.310 nan 0.000 0.496 348 A N 1.437 124.299 122.820 0.071 0.000 3.453 348 A HA 0.582 4.902 4.320 -0.000 0.000 0.262 348 A C -2.323 175.382 177.584 0.201 0.000 1.026 348 A CA -0.690 51.418 52.037 0.118 0.000 0.938 348 A CB 0.890 19.981 19.000 0.151 0.000 1.246 348 A HN 0.425 nan 8.150 nan 0.000 0.546 349 P HA 0.305 nan 4.420 nan 0.000 0.272 349 P C -2.860 174.507 177.300 0.110 0.000 1.230 349 P CA -0.947 62.218 63.100 0.110 0.000 0.788 349 P CB 0.688 32.386 31.700 -0.004 0.000 0.949 350 P HA 0.123 nan 4.420 nan 0.000 0.279 350 P C 0.732 177.968 177.300 -0.108 0.000 1.252 350 P CA -0.078 62.908 63.100 -0.189 0.000 0.811 350 P CB 0.937 32.424 31.700 -0.355 0.000 1.035 351 G N 1.019 109.752 108.800 -0.112 0.000 2.499 351 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.213 351 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.213 351 G C -0.039 174.821 174.900 -0.068 0.000 1.230 351 G CA 0.412 45.477 45.100 -0.057 0.000 0.813 351 G HN 0.479 nan 8.290 nan 0.000 0.542 352 D N 1.079 121.429 120.400 -0.083 0.000 2.192 352 D HA 0.417 5.057 4.640 -0.000 0.000 0.246 352 D C -2.434 173.812 176.300 -0.090 0.000 1.042 352 D CA -1.152 52.809 54.000 -0.065 0.000 0.847 352 D CB 1.843 42.617 40.800 -0.043 0.000 1.186 352 D HN -0.014 nan 8.370 nan 0.000 0.461 353 P HA 0.112 nan 4.420 nan 0.000 0.268 353 P C -2.332 174.945 177.300 -0.038 0.000 1.208 353 P CA -0.758 62.314 63.100 -0.046 0.000 0.777 353 P CB -0.138 31.552 31.700 -0.018 0.000 0.875 354 P HA 0.217 nan 4.420 nan 0.000 0.278 354 P C -1.065 176.220 177.300 -0.026 0.000 1.258 354 P CA -0.310 62.800 63.100 0.016 0.000 0.811 354 P CB 0.979 32.740 31.700 0.102 0.000 1.063 355 Q N 0.979 120.781 119.800 0.004 0.000 2.304 355 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 355 Q C -2.378 173.616 176.000 -0.010 0.000 1.035 355 Q CA -2.098 53.698 55.803 -0.012 0.000 0.781 355 Q CB 2.235 30.980 28.738 0.013 0.000 1.261 355 Q HN 0.364 nan 8.270 nan 0.000 0.444 356 P HA 0.071 nan 4.420 nan 0.000 0.271 356 P C -0.802 176.381 177.300 -0.195 0.000 1.216 356 P CA -0.037 62.981 63.100 -0.137 0.000 0.771 356 P CB 1.011 32.611 31.700 -0.167 0.000 0.864 357 E N 1.679 121.733 120.200 -0.244 0.000 2.222 357 E HA 0.353 4.703 4.350 -0.000 0.000 0.267 357 E C -0.846 175.614 176.600 -0.233 0.000 0.884 357 E CA -0.528 55.782 56.400 -0.150 0.000 0.764 357 E CB 0.943 30.628 29.700 -0.025 0.000 1.169 357 E HN 0.325 nan 8.360 nan 0.000 0.413 358 Y N 0.526 120.959 120.300 0.221 0.000 2.584 358 Y HA 0.318 4.868 4.550 -0.000 0.000 0.254 358 Y C -0.060 176.081 175.900 0.401 0.000 1.177 358 Y CA -0.514 57.790 58.100 0.340 0.000 1.216 358 Y CB 0.995 39.566 38.460 0.185 0.000 1.172 358 Y HN 0.270 nan 8.280 nan 0.000 0.529 359 D N 0.424 120.963 120.400 0.232 0.000 2.620 359 D HA 0.113 4.753 4.640 -0.000 0.000 0.252 359 D C 0.609 176.638 176.300 -0.452 0.000 1.207 359 D CA -0.362 53.630 54.000 -0.014 0.000 0.884 359 D CB 1.830 42.641 40.800 0.018 0.000 1.262 359 D HN 0.152 nan 8.370 nan 0.000 0.552 360 L N 4.188 124.765 121.223 -1.076 0.000 2.129 360 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 360 L C 1.853 178.396 176.870 -0.545 0.000 1.087 360 L CA 1.930 56.051 54.840 -1.199 0.000 0.757 360 L CB -0.232 40.935 42.059 -1.487 0.000 0.896 360 L HN 0.611 nan 8.230 nan 0.000 0.434 361 E N -1.263 118.722 120.200 -0.358 0.000 2.338 361 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 361 E C 1.683 178.192 176.600 -0.152 0.000 1.007 361 E CA 0.429 56.707 56.400 -0.204 0.000 0.849 361 E CB 0.064 29.690 29.700 -0.123 0.000 0.774 361 E HN 0.370 nan 8.360 nan 0.000 0.506 362 L N 0.797 121.929 121.223 -0.153 0.000 2.558 362 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 362 L C 0.445 177.264 176.870 -0.086 0.000 1.128 362 L CA 0.577 55.364 54.840 -0.089 0.000 0.868 362 L CB -0.010 42.018 42.059 -0.050 0.000 1.006 362 L HN 0.112 nan 8.230 nan 0.000 0.454 363 I N -0.728 119.764 120.570 -0.130 0.000 2.365 363 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 363 I C 0.456 176.532 176.117 -0.070 0.000 1.004 363 I CA -0.046 61.199 61.300 -0.091 0.000 1.311 363 I CB 1.235 39.163 38.000 -0.119 0.000 1.401 363 I HN -0.111 nan 8.210 nan 0.000 0.491 364 T N 4.814 119.349 114.554 -0.032 0.000 2.786 364 T HA 0.424 4.774 4.350 -0.000 0.000 0.283 364 T C -0.768 173.932 174.700 -0.000 0.000 0.992 364 T CA -0.271 61.819 62.100 -0.016 0.000 0.954 364 T CB 0.784 69.648 68.868 -0.007 0.000 0.934 364 T HN 0.596 nan 8.240 nan 0.000 0.440 365 S N 2.906 118.608 115.700 0.004 0.000 2.575 365 S HA 0.479 4.949 4.470 -0.000 0.000 0.278 365 S C 0.008 174.626 174.600 0.031 0.000 1.139 365 S CA -0.389 57.817 58.200 0.011 0.000 0.954 365 S CB 0.457 63.649 63.200 -0.014 0.000 1.054 365 S HN 1.067 nan 8.310 nan 0.000 0.483 366 C N 2.990 122.315 119.300 0.041 0.000 4.507 366 C HA -0.152 4.308 4.460 -0.000 0.000 0.285 366 C C 1.033 176.091 174.990 0.112 0.000 1.335 366 C CA 0.711 59.771 59.018 0.071 0.000 1.953 366 C CB -2.958 24.823 27.740 0.069 0.000 1.262 366 C HN 1.374 nan 8.230 nan 0.000 0.776 367 S N -0.933 114.819 115.700 0.086 0.000 3.561 367 S HA -0.176 4.294 4.470 -0.000 0.000 0.318 367 S C 0.198 174.856 174.600 0.096 0.000 1.181 367 S CA 1.433 59.683 58.200 0.083 0.000 0.916 367 S CB -1.172 62.088 63.200 0.101 0.000 0.966 367 S HN 2.072 nan 8.310 nan 0.000 0.550 368 S N 0.706 116.466 115.700 0.100 0.000 2.618 368 S HA 0.828 5.298 4.470 -0.000 0.000 0.277 368 S C -1.051 173.579 174.600 0.051 0.000 1.138 368 S CA -0.512 57.762 58.200 0.123 0.000 0.844 368 S CB 2.169 65.524 63.200 0.258 0.000 1.127 368 S HN 0.554 nan 8.310 nan 0.000 0.474 369 N N -0.442 118.277 118.700 0.030 0.000 2.610 369 N HA 0.446 5.186 4.740 -0.000 0.000 0.264 369 N C -1.546 173.912 175.510 -0.087 0.000 1.348 369 N CA -0.724 52.300 53.050 -0.042 0.000 0.819 369 N CB 1.572 40.022 38.487 -0.061 0.000 1.521 369 N HN 0.492 nan 8.380 nan 0.000 0.497 370 V N 0.425 120.255 119.914 -0.139 0.000 2.546 370 V HA 0.461 4.581 4.120 -0.000 0.000 0.284 370 V C 0.472 176.434 176.094 -0.221 0.000 1.050 370 V CA -0.115 62.073 62.300 -0.186 0.000 0.981 370 V CB 0.915 32.632 31.823 -0.176 0.000 0.990 370 V HN 0.837 nan 8.190 nan 0.000 0.474 371 S N 2.922 118.388 115.700 -0.391 0.000 2.697 371 S HA 0.855 5.325 4.470 -0.000 0.000 0.289 371 S C -1.138 173.300 174.600 -0.270 0.000 1.149 371 S CA -0.526 57.473 58.200 -0.334 0.000 0.850 371 S CB 2.100 65.083 63.200 -0.361 0.000 1.151 371 S HN 0.469 nan 8.310 nan 0.000 0.491 372 V N 1.257 121.139 119.914 -0.053 0.000 2.656 372 V HA 0.962 5.082 4.120 -0.000 0.000 0.307 372 V C 0.207 176.330 176.094 0.048 0.000 1.051 372 V CA -0.424 61.833 62.300 -0.073 0.000 0.893 372 V CB 0.867 32.536 31.823 -0.257 0.000 0.999 372 V HN 1.107 nan 8.190 nan 0.000 0.426 373 A N 2.660 125.405 122.820 -0.126 0.000 2.507 373 A HA 0.974 5.294 4.320 -0.000 0.000 0.284 373 A C -1.432 175.827 177.584 -0.541 0.000 1.281 373 A CA -0.565 51.285 52.037 -0.313 0.000 0.744 373 A CB 1.692 20.301 19.000 -0.650 0.000 1.332 373 A HN 0.929 nan 8.150 nan 0.000 0.454 374 H N 0.012 118.765 119.070 -0.528 0.000 2.690 374 H HA 0.500 5.056 4.556 -0.000 0.000 0.368 374 H C -0.791 174.146 175.328 -0.653 0.000 1.150 374 H CA -0.340 55.399 56.048 -0.516 0.000 1.174 374 H CB 1.479 30.947 29.762 -0.489 0.000 1.684 374 H HN 0.791 nan 8.280 nan 0.000 0.538 375 D N 0.907 121.136 120.400 -0.285 0.000 2.549 375 D HA 0.328 4.968 4.640 -0.000 0.000 0.270 375 D C 1.102 177.420 176.300 0.030 0.000 1.181 375 D CA -0.233 53.673 54.000 -0.157 0.000 1.070 375 D CB 1.243 41.993 40.800 -0.083 0.000 1.154 375 D HN 0.538 nan 8.370 nan 0.000 0.602 376 A N 0.936 123.820 122.820 0.107 0.000 1.870 376 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 376 A C 2.275 179.944 177.584 0.141 0.000 1.286 376 A CA 4.113 56.240 52.037 0.151 0.000 0.682 376 A CB -1.734 17.322 19.000 0.094 0.000 0.844 376 A HN 0.823 nan 8.150 nan 0.000 0.460 377 S N -1.299 114.451 115.700 0.084 0.000 2.440 377 S HA 0.209 4.679 4.470 -0.000 0.000 0.240 377 S C 1.602 176.256 174.600 0.090 0.000 1.014 377 S CA 1.603 59.845 58.200 0.070 0.000 0.980 377 S CB -0.768 62.458 63.200 0.044 0.000 0.775 377 S HN 2.404 nan 8.310 nan 0.000 0.499 378 G N 0.829 109.695 108.800 0.110 0.000 2.131 378 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 378 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 378 G C -0.114 174.858 174.900 0.120 0.000 0.990 378 G CA 0.148 45.333 45.100 0.141 0.000 0.671 378 G HN 0.783 nan 8.290 nan 0.000 0.521 379 K N 1.310 121.723 120.400 0.022 0.000 2.219 379 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 379 K C 0.990 177.485 176.600 -0.175 0.000 1.104 379 K CA -0.820 55.447 56.287 -0.034 0.000 0.925 379 K CB 0.044 32.529 32.500 -0.025 0.000 1.261 379 K HN 0.317 nan 8.250 nan 0.000 0.445 380 R N 1.717 122.026 120.500 -0.318 0.000 3.411 380 R HA -0.123 4.217 4.340 -0.000 0.000 0.241 380 R C -0.398 175.618 176.300 -0.473 0.000 0.689 380 R CA 0.190 55.912 56.100 -0.630 0.000 1.022 380 R CB -0.184 29.802 30.300 -0.523 0.000 0.958 380 R HN 0.303 nan 8.270 nan 0.000 0.361 381 V N 5.322 124.952 119.914 -0.474 0.000 2.547 381 V HA 0.320 4.440 4.120 -0.000 0.000 0.299 381 V C -0.373 175.555 176.094 -0.276 0.000 1.040 381 V CA -0.726 61.413 62.300 -0.269 0.000 0.913 381 V CB 1.345 33.057 31.823 -0.185 0.000 0.992 381 V HN 0.465 nan 8.190 nan 0.000 0.449 382 Y N 3.934 124.228 120.300 -0.010 0.000 2.387 382 Y HA 0.726 5.276 4.550 -0.000 0.000 0.330 382 Y C -0.137 175.839 175.900 0.126 0.000 1.133 382 Y CA -0.417 57.694 58.100 0.018 0.000 1.152 382 Y CB 1.692 40.117 38.460 -0.058 0.000 1.215 382 Y HN 0.725 nan 8.280 nan 0.000 0.466 383 Y N -0.397 119.971 120.300 0.113 0.000 2.656 383 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 383 Y C -2.287 173.672 175.900 0.098 0.000 1.179 383 Y CA -1.787 56.357 58.100 0.073 0.000 1.050 383 Y CB 0.865 39.339 38.460 0.023 0.000 1.308 383 Y HN 0.490 nan 8.280 nan 0.000 0.456 384 L N 2.511 123.792 121.223 0.097 0.000 2.307 384 L HA 0.661 5.001 4.340 -0.000 0.000 0.282 384 L C -0.212 176.831 176.870 0.289 0.000 1.051 384 L CA -0.077 54.814 54.840 0.085 0.000 0.804 384 L CB 1.731 43.880 42.059 0.151 0.000 1.197 384 L HN 1.079 nan 8.230 nan 0.000 0.431 385 T N 4.492 119.176 114.554 0.216 0.000 2.681 385 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 385 T C -1.152 173.674 174.700 0.210 0.000 1.157 385 T CA -0.598 61.712 62.100 0.348 0.000 1.025 385 T CB 2.096 71.158 68.868 0.324 0.000 1.441 385 T HN 0.818 nan 8.240 nan 0.000 0.504 386 R N 1.052 121.611 120.500 0.099 0.000 2.716 386 R HA 0.317 4.657 4.340 -0.000 0.000 0.271 386 R C -1.646 174.485 176.300 -0.281 0.000 1.028 386 R CA -0.653 55.396 56.100 -0.085 0.000 0.883 386 R CB 1.143 31.349 30.300 -0.155 0.000 1.250 386 R HN 0.724 nan 8.270 nan 0.000 0.465 387 D N 2.700 122.944 120.400 -0.259 0.000 2.487 387 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 387 D C -1.468 174.492 176.300 -0.565 0.000 1.154 387 D CA -1.032 52.773 54.000 -0.325 0.000 0.876 387 D CB 1.407 42.095 40.800 -0.187 0.000 1.161 387 D HN 0.352 nan 8.370 nan 0.000 0.478 388 P HA -0.002 nan 4.420 nan 0.000 0.255 388 P C 1.173 178.174 177.300 -0.498 0.000 1.248 388 P CA 0.076 62.574 63.100 -1.003 0.000 0.807 388 P CB 0.378 31.265 31.700 -1.356 0.000 1.150 389 T N 0.427 114.800 114.554 -0.303 0.000 2.570 389 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 389 T C 1.803 176.439 174.700 -0.107 0.000 1.071 389 T CA 2.693 64.702 62.100 -0.152 0.000 1.172 389 T CB -1.254 67.566 68.868 -0.080 0.000 0.864 389 T HN 0.202 nan 8.240 nan 0.000 0.421 390 T N 2.208 116.705 114.554 -0.095 0.000 2.708 390 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 390 T C -0.539 174.110 174.700 -0.085 0.000 1.037 390 T CA 1.335 63.395 62.100 -0.066 0.000 1.146 390 T CB -1.219 67.638 68.868 -0.019 0.000 0.865 390 T HN 0.349 nan 8.240 nan 0.000 0.435 391 P HA 0.015 nan 4.420 nan 0.000 0.216 391 P C 1.487 178.813 177.300 0.044 0.000 1.150 391 P CA 0.893 63.981 63.100 -0.019 0.000 0.837 391 P CB -0.182 31.487 31.700 -0.052 0.000 0.786 392 L N -1.392 119.818 121.223 -0.022 0.000 2.109 392 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 392 L C 2.455 179.361 176.870 0.059 0.000 1.086 392 L CA 1.343 56.199 54.840 0.027 0.000 0.760 392 L CB -1.097 40.943 42.059 -0.032 0.000 0.910 392 L HN -0.059 nan 8.230 nan 0.000 0.437 393 A N 0.218 123.057 122.820 0.032 0.000 1.902 393 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 393 A C 2.398 180.038 177.584 0.093 0.000 1.181 393 A CA 1.368 53.440 52.037 0.058 0.000 0.623 393 A CB -0.408 18.596 19.000 0.006 0.000 0.818 393 A HN 0.310 nan 8.150 nan 0.000 0.443 394 R N -0.646 119.882 120.500 0.046 0.000 2.092 394 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 394 R C 2.446 178.889 176.300 0.239 0.000 1.119 394 R CA 1.058 57.200 56.100 0.070 0.000 0.970 394 R CB -0.405 29.886 30.300 -0.014 0.000 0.864 394 R HN 0.508 nan 8.270 nan 0.000 0.440 395 A N 1.353 124.337 122.820 0.272 0.000 1.930 395 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 395 A C 2.367 180.179 177.584 0.381 0.000 1.175 395 A CA 1.535 53.845 52.037 0.456 0.000 0.627 395 A CB -0.499 18.821 19.000 0.533 0.000 0.815 395 A HN 0.371 nan 8.150 nan 0.000 0.443 396 A N -1.093 121.868 122.820 0.234 0.000 1.877 396 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 396 A C 2.119 179.861 177.584 0.263 0.000 1.186 396 A CA 1.434 53.583 52.037 0.187 0.000 0.620 396 A CB -0.958 18.140 19.000 0.164 0.000 0.822 396 A HN 0.848 nan 8.150 nan 0.000 0.443 397 W N 1.052 122.411 121.300 0.098 0.000 2.342 397 W HA -0.164 4.496 4.660 -0.000 0.000 0.297 397 W C 1.581 178.166 176.519 0.110 0.000 1.213 397 W CA 1.965 59.358 57.345 0.081 0.000 1.251 397 W CB -0.216 29.271 29.460 0.044 0.000 1.136 397 W HN 0.561 nan 8.180 nan 0.000 0.526 398 E N -0.765 119.697 120.200 0.436 0.000 2.347 398 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 398 E C 2.020 178.789 176.600 0.281 0.000 1.008 398 E CA 1.500 58.115 56.400 0.359 0.000 0.852 398 E CB -0.104 29.853 29.700 0.427 0.000 0.783 398 E HN 0.097 nan 8.360 nan 0.000 0.505 399 T N 0.479 115.194 114.554 0.268 0.000 2.809 399 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 399 T C 1.982 176.728 174.700 0.076 0.000 1.039 399 T CA 1.075 63.287 62.100 0.186 0.000 1.141 399 T CB -0.057 68.923 68.868 0.186 0.000 0.869 399 T HN 0.216 nan 8.240 nan 0.000 0.437 400 A N 0.980 123.808 122.820 0.013 0.000 2.014 400 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 400 A C 1.226 178.727 177.584 -0.138 0.000 1.163 400 A CA 0.745 52.727 52.037 -0.091 0.000 0.652 400 A CB 0.100 18.994 19.000 -0.177 0.000 0.808 400 A HN 0.231 nan 8.150 nan 0.000 0.449 401 R N -0.430 119.989 120.500 -0.136 0.000 2.533 401 R HA 0.187 4.527 4.340 -0.000 0.000 0.288 401 R C -1.382 174.959 176.300 0.068 0.000 1.039 401 R CA -0.625 55.413 56.100 -0.103 0.000 0.909 401 R CB 0.935 31.047 30.300 -0.313 0.000 1.195 401 R HN 0.489 nan 8.270 nan 0.000 0.438 402 H N 2.434 121.517 119.070 0.022 0.000 3.082 402 H HA 0.042 4.598 4.556 -0.000 0.000 0.275 402 H C -0.744 174.630 175.328 0.077 0.000 1.032 402 H CA 1.026 57.114 56.048 0.066 0.000 1.477 402 H CB 0.618 30.405 29.762 0.043 0.000 1.520 402 H HN 0.421 nan 8.280 nan 0.000 0.521 403 T N 6.034 120.599 114.554 0.018 0.000 2.943 403 T HA 0.246 4.596 4.350 -0.000 0.000 0.284 403 T C -1.187 173.503 174.700 -0.017 0.000 1.015 403 T CA -1.833 60.313 62.100 0.078 0.000 1.042 403 T CB 1.265 70.214 68.868 0.135 0.000 1.055 403 T HN 0.522 nan 8.240 nan 0.000 0.500 404 P HA 0.062 nan 4.420 nan 0.000 0.215 404 P C 0.644 177.931 177.300 -0.022 0.000 1.157 404 P CA 0.849 63.951 63.100 0.004 0.000 0.863 404 P CB 0.203 31.894 31.700 -0.014 0.000 0.787 405 I N 0.570 121.124 120.570 -0.028 0.000 2.377 405 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 405 I C -0.707 175.357 176.117 -0.089 0.000 0.987 405 I CA -0.998 60.267 61.300 -0.059 0.000 1.185 405 I CB 1.236 39.209 38.000 -0.045 0.000 1.341 405 I HN -0.214 nan 8.210 nan 0.000 0.455 406 N N 6.275 124.863 118.700 -0.187 0.000 2.678 406 N HA 0.068 4.808 4.740 -0.000 0.000 0.231 406 N C 0.989 176.257 175.510 -0.403 0.000 1.038 406 N CA -0.057 52.806 53.050 -0.312 0.000 0.932 406 N CB 1.535 39.681 38.487 -0.569 0.000 1.176 406 N HN 0.729 nan 8.380 nan 0.000 0.511 407 S N 1.667 117.266 115.700 -0.169 0.000 2.400 407 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 407 S C 1.839 176.376 174.600 -0.104 0.000 1.025 407 S CA 0.302 58.438 58.200 -0.105 0.000 0.993 407 S CB -0.454 62.741 63.200 -0.008 0.000 0.808 407 S HN 0.782 nan 8.310 nan 0.000 0.478 408 W N 1.555 122.777 121.300 -0.130 0.000 2.342 408 W HA -0.085 4.575 4.660 0.000 0.000 0.297 408 W C 1.718 178.127 176.519 -0.184 0.000 1.213 408 W CA 0.617 57.848 57.345 -0.191 0.000 1.251 408 W CB -1.202 27.877 29.460 -0.634 0.000 1.136 408 W HN 0.359 nan 8.180 nan 0.000 0.526 409 L N 2.931 123.460 121.223 -1.156 0.000 2.027 409 L HA 0.108 4.448 4.340 -0.000 0.000 0.206 409 L C 2.716 179.367 176.870 -0.366 0.000 1.074 409 L CA 2.913 57.168 54.840 -0.975 0.000 0.745 409 L CB -1.480 39.818 42.059 -1.268 0.000 0.898 409 L HN 0.065 nan 8.230 nan 0.000 0.433 410 G N -0.603 108.016 108.800 -0.301 0.000 2.442 410 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 410 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 410 G C 1.484 176.379 174.900 -0.009 0.000 1.141 410 G CA 0.863 45.878 45.100 -0.142 0.000 0.763 410 G HN 0.465 nan 8.290 nan 0.000 0.554 411 N N 0.460 119.209 118.700 0.083 0.000 2.188 411 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 411 N C 2.240 177.870 175.510 0.201 0.000 1.018 411 N CA 0.633 53.855 53.050 0.285 0.000 0.858 411 N CB -0.164 38.563 38.487 0.400 0.000 0.989 411 N HN 0.336 nan 8.380 nan 0.000 0.426 412 I N 1.263 121.907 120.570 0.124 0.000 2.163 412 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 412 I C 2.124 178.268 176.117 0.044 0.000 1.085 412 I CA 0.888 62.240 61.300 0.086 0.000 1.347 412 I CB -0.118 37.976 38.000 0.157 0.000 1.044 412 I HN 0.058 nan 8.210 nan 0.000 0.408 413 I N -0.124 120.476 120.570 0.049 0.000 2.099 413 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 413 I C 2.471 178.658 176.117 0.116 0.000 1.066 413 I CA 1.461 62.814 61.300 0.087 0.000 1.324 413 I CB -0.339 37.701 38.000 0.068 0.000 1.037 413 I HN 0.250 nan 8.210 nan 0.000 0.401 414 M N -0.815 118.783 119.600 -0.004 0.000 2.319 414 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 414 M C 1.116 177.211 176.300 -0.341 0.000 1.068 414 M CA 1.719 56.909 55.300 -0.183 0.000 1.118 414 M CB -0.765 31.584 32.600 -0.419 0.000 1.395 414 M HN 0.257 nan 8.290 nan 0.000 0.435 415 Y N -0.942 119.337 120.300 -0.034 0.000 2.720 415 Y HA 0.445 4.995 4.550 -0.000 0.000 0.268 415 Y C 1.780 177.412 175.900 -0.447 0.000 1.142 415 Y CA -0.300 57.670 58.100 -0.217 0.000 1.193 415 Y CB -0.409 37.878 38.460 -0.288 0.000 1.176 415 Y HN 0.151 nan 8.280 nan 0.000 0.542 416 A N 1.128 123.738 122.820 -0.350 0.000 2.032 416 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 416 A C -0.678 176.599 177.584 -0.511 0.000 1.165 416 A CA 1.430 53.221 52.037 -0.410 0.000 0.645 416 A CB -1.234 17.550 19.000 -0.360 0.000 0.807 416 A HN 0.265 nan 8.150 nan 0.000 0.453 417 P HA 0.064 nan 4.420 nan 0.000 0.249 417 P C 0.516 177.537 177.300 -0.465 0.000 1.229 417 P CA 0.854 63.649 63.100 -0.509 0.000 0.788 417 P CB -0.406 30.996 31.700 -0.495 0.000 1.072 418 T N -2.337 111.937 114.554 -0.466 0.000 2.899 418 T HA 0.142 4.492 4.350 -0.000 0.000 0.295 418 T C 1.146 175.441 174.700 -0.674 0.000 1.033 418 T CA -0.670 61.118 62.100 -0.519 0.000 1.084 418 T CB 0.664 69.011 68.868 -0.868 0.000 0.979 418 T HN -0.187 nan 8.240 nan 0.000 0.532 419 L N 2.041 122.805 121.223 -0.765 0.000 1.989 419 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 419 L C 2.442 178.993 176.870 -0.530 0.000 1.071 419 L CA 1.832 56.165 54.840 -0.844 0.000 0.749 419 L CB -1.165 40.322 42.059 -0.954 0.000 0.890 419 L HN 0.934 nan 8.230 nan 0.000 0.431 420 W N -0.545 120.544 121.300 -0.351 0.000 2.388 420 W HA 0.004 4.664 4.660 -0.000 0.000 0.294 420 W C 2.042 178.414 176.519 -0.246 0.000 1.212 420 W CA 0.960 58.133 57.345 -0.286 0.000 1.271 420 W CB -1.576 27.753 29.460 -0.217 0.000 1.126 420 W HN 0.361 nan 8.180 nan 0.000 0.535 421 A N 1.767 124.135 122.820 -0.753 0.000 1.930 421 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 421 A C 2.261 179.673 177.584 -0.287 0.000 1.175 421 A CA 1.672 53.393 52.037 -0.527 0.000 0.627 421 A CB -0.662 17.871 19.000 -0.778 0.000 0.815 421 A HN 0.322 nan 8.150 nan 0.000 0.443 422 R N -0.970 119.281 120.500 -0.415 0.000 2.062 422 R HA 0.120 4.460 4.340 -0.000 0.000 0.226 422 R C 2.213 178.297 176.300 -0.360 0.000 1.125 422 R CA 1.519 57.389 56.100 -0.384 0.000 0.966 422 R CB -0.335 29.567 30.300 -0.664 0.000 0.861 422 R HN 0.492 nan 8.270 nan 0.000 0.433 423 M N -0.133 119.117 119.600 -0.584 0.000 2.288 423 M HA -0.002 4.478 4.480 -0.000 0.000 0.266 423 M C 1.895 178.068 176.300 -0.210 0.000 1.072 423 M CA 1.510 56.560 55.300 -0.417 0.000 1.132 423 M CB 0.051 32.387 32.600 -0.441 0.000 1.386 423 M HN 0.113 nan 8.290 nan 0.000 0.432 424 I N -0.975 119.348 120.570 -0.411 0.000 2.962 424 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 424 I C 2.004 177.924 176.117 -0.329 0.000 1.091 424 I CA 0.124 60.957 61.300 -0.779 0.000 1.469 424 I CB -0.221 37.326 38.000 -0.755 0.000 1.324 424 I HN 0.081 nan 8.210 nan 0.000 0.461 425 L N 0.448 121.651 121.223 -0.033 0.000 1.989 425 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 425 L C 2.557 179.657 176.870 0.384 0.000 1.071 425 L CA 2.161 57.154 54.840 0.254 0.000 0.749 425 L CB -0.779 41.468 42.059 0.313 0.000 0.890 425 L HN 0.210 nan 8.230 nan 0.000 0.431 426 M N -1.684 118.125 119.600 0.349 0.000 2.080 426 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 426 M C 2.081 178.845 176.300 0.773 0.000 1.068 426 M CA 2.172 57.798 55.300 0.544 0.000 1.109 426 M CB -0.538 32.279 32.600 0.362 0.000 1.342 426 M HN 0.289 nan 8.290 nan 0.000 0.405 427 T N -1.241 113.746 114.554 0.721 0.000 2.674 427 T HA -0.232 4.118 4.350 -0.000 0.000 0.265 427 T C 1.734 176.705 174.700 0.451 0.000 1.039 427 T CA 1.569 64.082 62.100 0.687 0.000 1.150 427 T CB -0.702 68.589 68.868 0.705 0.000 0.864 427 T HN 0.491 nan 8.240 nan 0.000 0.427 428 H N 0.177 119.368 119.070 0.201 0.000 2.290 428 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 428 H C 2.070 177.250 175.328 -0.246 0.000 1.087 428 H CA 1.800 57.837 56.048 -0.018 0.000 1.291 428 H CB -0.367 29.222 29.762 -0.287 0.000 1.369 428 H HN 0.404 nan 8.280 nan 0.000 0.492 429 F N -0.497 119.358 119.950 -0.158 0.000 2.259 429 F HA -0.071 4.456 4.527 0.000 0.000 0.298 429 F C 2.471 178.091 175.800 -0.301 0.000 1.088 429 F CA 0.505 58.194 58.000 -0.519 0.000 1.358 429 F CB -0.472 37.880 39.000 -1.080 0.000 1.040 429 F HN 0.085 nan 8.300 nan 0.000 0.505 430 F N 0.280 120.331 119.950 0.169 0.000 2.234 430 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 430 F C 2.736 178.572 175.800 0.059 0.000 1.087 430 F CA 1.237 59.351 58.000 0.191 0.000 1.340 430 F CB -0.517 38.705 39.000 0.370 0.000 1.031 430 F HN -0.025 nan 8.300 nan 0.000 0.500 431 S N 0.338 116.125 115.700 0.146 0.000 2.383 431 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 431 S C 1.999 176.577 174.600 -0.036 0.000 1.026 431 S CA 1.118 59.336 58.200 0.030 0.000 0.981 431 S CB -0.690 62.504 63.200 -0.010 0.000 0.818 431 S HN 0.211 nan 8.310 nan 0.000 0.472 432 I N 1.529 122.011 120.570 -0.146 0.000 2.142 432 I HA -0.055 4.115 4.170 -0.000 0.000 0.240 432 I C 2.409 178.500 176.117 -0.042 0.000 1.078 432 I CA 0.903 62.110 61.300 -0.154 0.000 1.343 432 I CB -1.546 36.278 38.000 -0.293 0.000 1.046 432 I HN 0.295 nan 8.210 nan 0.000 0.405 433 L N 0.077 121.292 121.223 -0.014 0.000 2.079 433 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 433 L C 2.450 179.372 176.870 0.087 0.000 1.081 433 L CA 1.410 56.280 54.840 0.051 0.000 0.752 433 L CB -1.415 40.675 42.059 0.053 0.000 0.896 433 L HN 0.170 nan 8.230 nan 0.000 0.433 434 L N -0.286 121.003 121.223 0.110 0.000 1.970 434 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 434 L C 2.655 179.557 176.870 0.054 0.000 1.071 434 L CA 2.190 57.091 54.840 0.102 0.000 0.751 434 L CB -1.454 40.661 42.059 0.093 0.000 0.889 434 L HN 0.280 nan 8.230 nan 0.000 0.432 435 A N -1.363 121.473 122.820 0.027 0.000 1.915 435 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 435 A C 2.166 179.763 177.584 0.021 0.000 1.198 435 A CA 2.428 54.472 52.037 0.011 0.000 0.647 435 A CB -0.639 18.355 19.000 -0.010 0.000 0.825 435 A HN 0.621 nan 8.150 nan 0.000 0.456 436 Q N -1.561 118.257 119.800 0.030 0.000 2.392 436 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 436 Q C -0.572 175.458 176.000 0.050 0.000 0.917 436 Q CA 0.458 56.284 55.803 0.038 0.000 0.939 436 Q CB 0.276 29.041 28.738 0.044 0.000 1.063 436 Q HN 0.721 nan 8.270 nan 0.000 0.516 437 E N 0.202 120.438 120.200 0.060 0.000 2.264 437 E HA -0.200 4.150 4.350 -0.000 0.000 0.223 437 E C -0.606 176.042 176.600 0.080 0.000 1.220 437 E CA 0.050 56.492 56.400 0.070 0.000 0.692 437 E CB -1.033 28.700 29.700 0.055 0.000 1.203 437 E HN 0.364 nan 8.360 nan 0.000 0.384 438 Q N 0.167 120.024 119.800 0.094 0.000 2.186 438 Q HA 0.135 4.475 4.340 -0.000 0.000 0.241 438 Q C 1.411 177.483 176.000 0.120 0.000 0.849 438 Q CA -0.275 55.591 55.803 0.104 0.000 1.053 438 Q CB 0.582 29.387 28.738 0.110 0.000 1.146 438 Q HN 0.355 nan 8.270 nan 0.000 0.475 439 L N 0.131 121.434 121.223 0.132 0.000 2.275 439 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 439 L C 1.492 178.444 176.870 0.136 0.000 1.119 439 L CA 1.499 56.437 54.840 0.163 0.000 0.790 439 L CB -0.444 41.732 42.059 0.195 0.000 0.919 439 L HN 0.186 nan 8.230 nan 0.000 0.443 440 E N 0.041 120.306 120.200 0.109 0.000 2.045 440 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 440 E C 0.958 177.612 176.600 0.089 0.000 0.968 440 E CA 0.198 56.654 56.400 0.092 0.000 0.813 440 E CB -0.080 29.666 29.700 0.077 0.000 0.780 440 E HN 0.118 nan 8.360 nan 0.000 0.455 441 K N 1.483 121.938 120.400 0.091 0.000 2.438 441 K HA -0.030 4.290 4.320 -0.000 0.000 0.270 441 K C -0.510 176.145 176.600 0.091 0.000 1.095 441 K CA 0.001 56.344 56.287 0.093 0.000 1.174 441 K CB 0.066 32.629 32.500 0.105 0.000 0.830 441 K HN 0.110 nan 8.250 nan 0.000 0.487 442 A N 5.070 127.939 122.820 0.081 0.000 2.386 442 A HA 0.406 4.726 4.320 -0.000 0.000 0.248 442 A C -0.334 177.287 177.584 0.061 0.000 1.082 442 A CA -0.412 51.666 52.037 0.069 0.000 0.789 442 A CB 0.398 19.440 19.000 0.071 0.000 1.025 442 A HN 0.752 nan 8.150 nan 0.000 0.490 443 L N 1.016 122.250 121.223 0.020 0.000 2.354 443 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 443 L C -0.855 175.990 176.870 -0.041 0.000 1.005 443 L CA -1.000 53.829 54.840 -0.019 0.000 0.819 443 L CB 2.027 44.028 42.059 -0.096 0.000 1.311 443 L HN 0.588 nan 8.230 nan 0.000 0.423 444 D N 1.316 121.699 120.400 -0.028 0.000 2.264 444 D HA 0.439 5.079 4.640 -0.000 0.000 0.250 444 D C -0.470 175.769 176.300 -0.102 0.000 1.113 444 D CA 0.003 53.996 54.000 -0.013 0.000 0.871 444 D CB 1.541 42.370 40.800 0.049 0.000 1.167 444 D HN 0.595 nan 8.370 nan 0.000 0.447 445 C N 1.299 120.539 119.300 -0.100 0.000 3.285 445 C HA 0.816 5.276 4.460 -0.000 0.000 0.320 445 C C -1.290 173.656 174.990 -0.073 0.000 1.411 445 C CA -0.856 58.071 59.018 -0.151 0.000 1.429 445 C CB 1.533 29.116 27.740 -0.262 0.000 1.812 445 C HN 0.692 nan 8.230 nan 0.000 0.454 446 Q N 1.055 120.811 119.800 -0.074 0.000 2.372 446 Q HA 0.837 5.177 4.340 -0.000 0.000 0.273 446 Q C -1.700 174.276 176.000 -0.040 0.000 1.078 446 Q CA -0.692 55.108 55.803 -0.004 0.000 0.806 446 Q CB 2.075 30.814 28.738 0.002 0.000 1.332 446 Q HN 0.794 nan 8.270 nan 0.000 0.435 447 I N 2.640 123.206 120.570 -0.007 0.000 2.418 447 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 447 I C -0.772 175.390 176.117 0.074 0.000 1.008 447 I CA -0.845 60.358 61.300 -0.162 0.000 1.104 447 I CB 1.016 38.641 38.000 -0.625 0.000 1.264 447 I HN 0.796 nan 8.210 nan 0.000 0.438 448 Y N 5.343 125.692 120.300 0.082 0.000 3.305 448 Y HA -0.321 4.229 4.550 -0.000 0.000 0.212 448 Y C 1.593 177.489 175.900 -0.008 0.000 1.248 448 Y CA 0.265 58.410 58.100 0.075 0.000 1.359 448 Y CB -1.219 37.290 38.460 0.082 0.000 1.407 448 Y HN 1.044 nan 8.280 nan 0.000 0.572 449 G N -1.491 107.410 108.800 0.169 0.000 2.284 449 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.247 449 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.247 449 G C 0.211 175.152 174.900 0.070 0.000 1.012 449 G CA -0.041 45.117 45.100 0.098 0.000 0.618 449 G HN 1.409 nan 8.290 nan 0.000 0.521 450 A N -0.357 122.512 122.820 0.082 0.000 2.310 450 A HA 0.621 4.941 4.320 -0.000 0.000 0.299 450 A C 0.706 178.148 177.584 -0.236 0.000 1.147 450 A CA 0.441 52.385 52.037 -0.155 0.000 0.818 450 A CB 0.884 19.701 19.000 -0.306 0.000 1.096 450 A HN 1.554 nan 8.150 nan 0.000 0.495 451 C N 3.204 122.323 119.300 -0.302 0.000 2.499 451 C HA 0.669 5.129 4.460 -0.000 0.000 0.386 451 C C -0.965 173.779 174.990 -0.409 0.000 1.293 451 C CA -0.324 58.588 59.018 -0.177 0.000 1.884 451 C CB -1.760 25.983 27.740 0.005 0.000 2.509 451 C HN 0.619 nan 8.230 nan 0.000 0.566 452 Y N 3.360 123.516 120.300 -0.241 0.000 2.409 452 Y HA 0.428 4.977 4.550 -0.000 0.000 0.343 452 Y C 0.454 176.238 175.900 -0.193 0.000 0.973 452 Y CA -0.382 57.522 58.100 -0.327 0.000 1.064 452 Y CB 1.708 39.881 38.460 -0.478 0.000 1.207 452 Y HN 0.614 nan 8.280 nan 0.000 0.452 453 S N 4.134 119.823 115.700 -0.019 0.000 2.452 453 S HA 0.717 5.186 4.470 -0.000 0.000 0.284 453 S C -0.848 173.783 174.600 0.051 0.000 1.171 453 S CA -0.216 58.011 58.200 0.045 0.000 1.064 453 S CB -0.432 62.819 63.200 0.085 0.000 0.967 453 S HN 0.553 nan 8.310 nan 0.000 0.484 454 I N 3.837 124.423 120.570 0.028 0.000 2.569 454 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 454 I C -0.541 175.594 176.117 0.029 0.000 1.088 454 I CA -0.593 60.732 61.300 0.042 0.000 1.047 454 I CB 2.389 40.406 38.000 0.028 0.000 1.237 454 I HN 0.590 nan 8.210 nan 0.000 0.421 455 E N 7.486 127.721 120.200 0.060 0.000 2.152 455 E HA 0.171 4.521 4.350 -0.000 0.000 0.285 455 E C -1.657 174.995 176.600 0.088 0.000 1.043 455 E CA -1.636 54.807 56.400 0.072 0.000 0.839 455 E CB 0.909 30.657 29.700 0.081 0.000 1.069 455 E HN 0.349 nan 8.360 nan 0.000 0.399 456 P HA -0.215 nan 4.420 nan 0.000 0.219 456 P C 1.024 178.474 177.300 0.250 0.000 1.144 456 P CA 1.148 64.325 63.100 0.129 0.000 0.806 456 P CB 0.239 31.986 31.700 0.078 0.000 0.771 457 L N -0.543 120.811 121.223 0.219 0.000 2.551 457 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 457 L C 1.486 178.453 176.870 0.162 0.000 1.153 457 L CA 0.976 55.953 54.840 0.228 0.000 0.851 457 L CB -0.595 41.563 42.059 0.164 0.000 0.959 457 L HN -0.093 nan 8.230 nan 0.000 0.451 458 D N -0.803 119.679 120.400 0.137 0.000 2.349 458 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 458 D C 2.082 178.440 176.300 0.096 0.000 1.063 458 D CA 0.024 54.076 54.000 0.088 0.000 0.847 458 D CB 0.560 41.397 40.800 0.062 0.000 0.933 458 D HN 0.095 nan 8.370 nan 0.000 0.513 459 L N 1.201 122.523 121.223 0.164 0.000 2.079 459 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 459 L C -0.534 176.440 176.870 0.173 0.000 1.081 459 L CA 1.942 56.894 54.840 0.185 0.000 0.752 459 L CB -2.101 40.128 42.059 0.284 0.000 0.896 459 L HN 0.045 nan 8.230 nan 0.000 0.433 460 P HA -0.181 nan 4.420 nan 0.000 0.214 460 P C 1.623 178.938 177.300 0.024 0.000 1.163 460 P CA 1.253 64.380 63.100 0.045 0.000 0.883 460 P CB 0.084 31.660 31.700 -0.206 0.000 0.788 461 Q N -0.655 119.120 119.800 -0.042 0.000 2.050 461 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 461 Q C 2.217 178.197 176.000 -0.032 0.000 0.980 461 Q CA 1.423 57.191 55.803 -0.058 0.000 0.840 461 Q CB -1.185 27.511 28.738 -0.070 0.000 0.898 461 Q HN 0.263 nan 8.270 nan 0.000 0.424 462 I N -0.063 120.494 120.570 -0.022 0.000 2.208 462 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 462 I C 1.986 178.101 176.117 -0.003 0.000 1.097 462 I CA 1.184 62.444 61.300 -0.067 0.000 1.363 462 I CB -0.356 37.636 38.000 -0.013 0.000 1.051 462 I HN 0.181 nan 8.210 nan 0.000 0.413 463 I N 0.566 121.197 120.570 0.103 0.000 2.252 463 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 463 I C 2.669 178.852 176.117 0.110 0.000 1.102 463 I CA 1.432 62.818 61.300 0.143 0.000 1.385 463 I CB -0.419 37.660 38.000 0.133 0.000 1.064 463 I HN 0.286 nan 8.210 nan 0.000 0.414 464 E N 1.234 121.542 120.200 0.181 0.000 2.058 464 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 464 E C 2.327 178.951 176.600 0.040 0.000 0.997 464 E CA 1.393 57.896 56.400 0.172 0.000 0.801 464 E CB 0.012 29.801 29.700 0.149 0.000 0.746 464 E HN 0.163 nan 8.360 nan 0.000 0.450 465 R N 0.563 121.050 120.500 -0.021 0.000 2.080 465 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 465 R C 2.387 178.619 176.300 -0.113 0.000 1.137 465 R CA 1.688 57.741 56.100 -0.079 0.000 0.943 465 R CB -0.539 29.678 30.300 -0.138 0.000 0.846 465 R HN 0.288 nan 8.270 nan 0.000 0.431 466 L N -1.310 119.818 121.223 -0.158 0.000 2.044 466 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 466 L C 2.208 178.824 176.870 -0.422 0.000 1.075 466 L CA 1.283 55.939 54.840 -0.306 0.000 0.747 466 L CB -0.620 41.203 42.059 -0.395 0.000 0.903 466 L HN 0.384 nan 8.230 nan 0.000 0.435 467 H N -0.564 118.446 119.070 -0.099 0.000 2.582 467 H HA 0.253 4.809 4.556 -0.000 0.000 0.269 467 H C 1.038 176.313 175.328 -0.089 0.000 0.962 467 H CA 0.827 56.807 56.048 -0.113 0.000 1.230 467 H CB 0.731 30.388 29.762 -0.174 0.000 1.445 467 H HN 0.339 nan 8.280 nan 0.000 0.528 468 G N 0.831 109.655 108.800 0.040 0.000 2.707 468 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.686 468 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.686 468 G C 0.227 175.173 174.900 0.076 0.000 1.315 468 G CA -0.319 44.812 45.100 0.051 0.000 0.832 468 G HN 0.111 nan 8.290 nan 0.000 0.573 469 L N 1.643 122.960 121.223 0.156 0.000 2.353 469 L HA 0.004 4.344 4.340 -0.000 0.000 0.220 469 L C 3.195 180.168 176.870 0.171 0.000 1.133 469 L CA 2.664 57.681 54.840 0.296 0.000 0.798 469 L CB -0.916 41.309 42.059 0.278 0.000 0.922 469 L HN 1.155 nan 8.230 nan 0.000 0.445 470 S N -0.569 115.160 115.700 0.049 0.000 2.387 470 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 470 S C 2.169 176.707 174.600 -0.103 0.000 1.035 470 S CA 0.968 59.158 58.200 -0.017 0.000 1.014 470 S CB -0.641 62.532 63.200 -0.046 0.000 0.836 470 S HN 0.358 nan 8.310 nan 0.000 0.466 471 A N 0.420 123.110 122.820 -0.216 0.000 2.131 471 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 471 A C 1.514 178.823 177.584 -0.460 0.000 1.158 471 A CA 1.003 52.775 52.037 -0.441 0.000 0.665 471 A CB -0.883 17.725 19.000 -0.653 0.000 0.795 471 A HN 0.676 nan 8.150 nan 0.000 0.460 472 F N -0.795 119.174 119.950 0.031 0.000 2.641 472 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 472 F C 1.669 177.528 175.800 0.098 0.000 1.098 472 F CA 0.708 58.761 58.000 0.089 0.000 1.318 472 F CB 0.650 39.739 39.000 0.149 0.000 1.035 472 F HN 0.258 nan 8.300 nan 0.000 0.551 473 T N -3.213 111.441 114.554 0.167 0.000 3.253 473 T HA 0.289 4.639 4.350 -0.000 0.000 0.299 473 T C 0.200 174.938 174.700 0.064 0.000 0.927 473 T CA -0.139 62.054 62.100 0.154 0.000 0.926 473 T CB -0.514 68.441 68.868 0.144 0.000 1.183 473 T HN -0.073 nan 8.240 nan 0.000 0.557 474 L N 2.828 124.001 121.223 -0.084 0.000 2.485 474 L HA 0.323 4.662 4.340 -0.000 0.000 0.275 474 L C 1.499 178.233 176.870 -0.227 0.000 1.207 474 L CA 0.469 55.118 54.840 -0.318 0.000 0.855 474 L CB 0.400 42.140 42.059 -0.532 0.000 1.114 474 L HN 0.660 nan 8.230 nan 0.000 0.485 475 H N -2.559 116.324 119.070 -0.313 0.000 3.881 475 H HA 0.167 4.723 4.556 -0.000 0.000 0.256 475 H C 0.084 175.342 175.328 -0.117 0.000 1.069 475 H CA -0.244 55.714 56.048 -0.150 0.000 1.145 475 H CB 0.278 30.038 29.762 -0.003 0.000 1.445 475 H HN 0.332 nan 8.280 nan 0.000 0.700 476 S N 1.803 117.416 115.700 -0.145 0.000 2.217 476 S HA 0.269 4.739 4.470 -0.000 0.000 0.168 476 S C -0.989 173.640 174.600 0.049 0.000 1.526 476 S CA -0.697 57.545 58.200 0.070 0.000 1.150 476 S CB -0.661 62.546 63.200 0.012 0.000 1.158 476 S HN 0.258 nan 8.310 nan 0.000 0.473 477 Y N 2.446 122.799 120.300 0.089 0.000 2.652 477 Y HA 0.037 4.587 4.550 -0.000 0.000 0.344 477 Y C 1.532 177.496 175.900 0.108 0.000 1.254 477 Y CA 0.249 58.409 58.100 0.100 0.000 1.480 477 Y CB 0.332 38.838 38.460 0.076 0.000 1.345 477 Y HN 0.496 nan 8.280 nan 0.000 0.617 478 S N 1.976 117.851 115.700 0.291 0.000 2.584 478 S HA 0.116 4.586 4.470 -0.000 0.000 0.270 478 S C -1.958 172.734 174.600 0.152 0.000 1.346 478 S CA -1.028 57.280 58.200 0.179 0.000 1.018 478 S CB 1.225 64.504 63.200 0.132 0.000 0.899 478 S HN 0.458 nan 8.310 nan 0.000 0.542 479 P HA 0.102 nan 4.420 nan 0.000 0.216 479 P C 1.744 179.084 177.300 0.068 0.000 1.153 479 P CA 1.353 64.502 63.100 0.082 0.000 0.844 479 P CB -0.421 31.317 31.700 0.063 0.000 0.787 480 G N 0.032 108.868 108.800 0.061 0.000 2.442 480 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 480 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 480 G C 1.653 176.581 174.900 0.048 0.000 1.141 480 G CA 0.915 46.042 45.100 0.044 0.000 0.763 480 G HN 0.265 nan 8.290 nan 0.000 0.554 481 E N 0.680 120.927 120.200 0.078 0.000 2.028 481 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 481 E C 2.444 179.084 176.600 0.066 0.000 0.984 481 E CA 0.691 57.145 56.400 0.091 0.000 0.800 481 E CB -0.422 29.384 29.700 0.177 0.000 0.758 481 E HN 0.445 nan 8.360 nan 0.000 0.448 482 I N 0.744 121.358 120.570 0.073 0.000 2.208 482 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 482 I C 2.084 178.220 176.117 0.033 0.000 1.097 482 I CA 1.523 62.849 61.300 0.044 0.000 1.363 482 I CB -0.472 37.569 38.000 0.067 0.000 1.051 482 I HN 0.236 nan 8.210 nan 0.000 0.413 483 N N 0.340 119.062 118.700 0.036 0.000 2.120 483 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 483 N C 2.016 177.531 175.510 0.009 0.000 1.024 483 N CA 0.850 53.915 53.050 0.025 0.000 0.852 483 N CB -0.121 38.382 38.487 0.026 0.000 1.003 483 N HN 0.259 nan 8.380 nan 0.000 0.424 484 R N 1.150 121.651 120.500 0.002 0.000 2.081 484 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 484 R C 1.915 178.187 176.300 -0.047 0.000 1.131 484 R CA 1.101 57.186 56.100 -0.025 0.000 0.960 484 R CB -0.283 29.996 30.300 -0.035 0.000 0.856 484 R HN 0.016 nan 8.270 nan 0.000 0.436 485 V N 1.041 120.931 119.914 -0.039 0.000 2.295 485 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 485 V C 2.482 178.560 176.094 -0.027 0.000 1.049 485 V CA 1.996 64.261 62.300 -0.057 0.000 1.024 485 V CB -0.712 31.103 31.823 -0.013 0.000 0.648 485 V HN 0.590 nan 8.190 nan 0.000 0.447 486 A N -0.714 122.107 122.820 0.002 0.000 1.930 486 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 486 A C 2.559 180.154 177.584 0.018 0.000 1.175 486 A CA 2.061 54.111 52.037 0.022 0.000 0.627 486 A CB -0.744 18.276 19.000 0.033 0.000 0.815 486 A HN 0.505 nan 8.150 nan 0.000 0.443 487 S N -1.022 114.682 115.700 0.006 0.000 2.382 487 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 487 S C 2.084 176.685 174.600 0.001 0.000 1.027 487 S CA 1.674 59.878 58.200 0.006 0.000 0.991 487 S CB -0.982 62.217 63.200 -0.000 0.000 0.823 487 S HN 0.782 nan 8.310 nan 0.000 0.469 488 C N 1.319 120.605 119.300 -0.023 0.000 2.440 488 C HA 0.124 4.584 4.460 -0.000 0.000 0.278 488 C C 2.512 177.497 174.990 -0.008 0.000 1.295 488 C CA 0.692 59.688 59.018 -0.036 0.000 1.738 488 C CB -1.728 25.952 27.740 -0.099 0.000 1.987 488 C HN 0.686 nan 8.230 nan 0.000 0.492 489 L N 0.294 121.519 121.223 0.004 0.000 2.083 489 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 489 L C 3.003 179.901 176.870 0.046 0.000 1.083 489 L CA 1.647 56.508 54.840 0.035 0.000 0.752 489 L CB -0.807 41.291 42.059 0.066 0.000 0.899 489 L HN 0.382 nan 8.230 nan 0.000 0.433 490 R N 0.219 120.748 120.500 0.049 0.000 2.075 490 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 490 R C 2.360 178.729 176.300 0.115 0.000 1.126 490 R CA 1.135 57.277 56.100 0.070 0.000 0.963 490 R CB -0.227 30.108 30.300 0.058 0.000 0.858 490 R HN 0.264 nan 8.270 nan 0.000 0.435 491 K N 1.198 121.650 120.400 0.087 0.000 2.044 491 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 491 K C 1.662 178.369 176.600 0.179 0.000 1.049 491 K CA 1.487 57.833 56.287 0.098 0.000 0.927 491 K CB -0.035 32.496 32.500 0.051 0.000 0.713 491 K HN 0.172 nan 8.250 nan 0.000 0.443 492 L N -0.603 120.703 121.223 0.138 0.000 2.567 492 L HA 0.181 4.521 4.340 -0.000 0.000 0.225 492 L C 1.014 177.903 176.870 0.033 0.000 1.119 492 L CA 0.374 55.298 54.840 0.141 0.000 0.871 492 L CB 0.349 42.449 42.059 0.068 0.000 1.036 492 L HN 0.574 nan 8.230 nan 0.000 0.459 493 G N 0.748 109.503 108.800 -0.074 0.000 2.160 493 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 493 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 493 G C 0.012 174.811 174.900 -0.170 0.000 1.022 493 G CA -0.030 44.811 45.100 -0.432 0.000 0.741 493 G HN 0.088 nan 8.290 nan 0.000 0.508 494 V N 2.098 121.999 119.914 -0.022 0.000 2.509 494 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 494 V C -1.199 174.972 176.094 0.129 0.000 1.047 494 V CA -1.478 60.873 62.300 0.086 0.000 0.952 494 V CB 1.556 33.453 31.823 0.124 0.000 0.988 494 V HN 0.238 nan 8.190 nan 0.000 0.469 495 P HA 0.153 nan 4.420 nan 0.000 0.265 495 P C -2.644 174.783 177.300 0.211 0.000 1.193 495 P CA -1.141 62.007 63.100 0.080 0.000 0.765 495 P CB -0.247 31.373 31.700 -0.133 0.000 0.823 496 P HA -0.021 nan 4.420 nan 0.000 0.267 496 P C 1.467 178.922 177.300 0.258 0.000 1.195 496 P CA 0.192 63.383 63.100 0.152 0.000 0.773 496 P CB 0.308 32.057 31.700 0.082 0.000 0.837 497 L N 1.831 123.210 121.223 0.259 0.000 1.997 497 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 497 L C 2.520 179.579 176.870 0.315 0.000 1.074 497 L CA 1.963 56.995 54.840 0.321 0.000 0.763 497 L CB -0.774 41.384 42.059 0.165 0.000 0.890 497 L HN 0.482 nan 8.230 nan 0.000 0.434 498 R N -0.834 119.784 120.500 0.196 0.000 2.261 498 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 498 R C 1.822 178.211 176.300 0.148 0.000 1.141 498 R CA 1.676 57.877 56.100 0.167 0.000 1.001 498 R CB -1.213 29.151 30.300 0.107 0.000 0.866 498 R HN 0.318 nan 8.270 nan 0.000 0.468 499 T N 0.502 115.112 114.554 0.094 0.000 2.812 499 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 499 T C 1.168 175.849 174.700 -0.032 0.000 1.042 499 T CA 1.224 63.298 62.100 -0.043 0.000 1.140 499 T CB -0.193 68.535 68.868 -0.234 0.000 0.870 499 T HN 0.436 nan 8.240 nan 0.000 0.445 500 W N 2.139 123.543 121.300 0.173 0.000 2.374 500 W HA -0.000 4.660 4.660 0.000 0.000 0.288 500 W C 2.451 179.149 176.519 0.298 0.000 1.218 500 W CA 0.120 57.601 57.345 0.225 0.000 1.245 500 W CB -0.268 29.331 29.460 0.232 0.000 1.126 500 W HN 0.052 nan 8.180 nan 0.000 0.545 501 R N -0.394 120.402 120.500 0.495 0.000 2.117 501 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 501 R C 1.751 178.175 176.300 0.206 0.000 1.143 501 R CA 2.018 58.364 56.100 0.410 0.000 0.968 501 R CB -1.285 29.215 30.300 0.333 0.000 0.863 501 R HN 0.384 nan 8.270 nan 0.000 0.444 502 H N 1.273 120.395 119.070 0.088 0.000 2.276 502 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 502 H C 2.058 177.375 175.328 -0.018 0.000 1.073 502 H CA 1.785 57.835 56.048 0.004 0.000 1.311 502 H CB 0.008 29.751 29.762 -0.032 0.000 1.379 502 H HN 0.013 nan 8.280 nan 0.000 0.494 503 R N 0.207 120.590 120.500 -0.196 0.000 2.127 503 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 503 R C 2.508 178.707 176.300 -0.168 0.000 1.134 503 R CA 0.888 56.853 56.100 -0.225 0.000 0.975 503 R CB -0.454 29.824 30.300 -0.038 0.000 0.865 503 R HN 0.425 nan 8.270 nan 0.000 0.447 504 A N 1.789 124.575 122.820 -0.057 0.000 1.865 504 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 504 A C 2.167 179.483 177.584 -0.448 0.000 1.191 504 A CA 1.289 53.177 52.037 -0.248 0.000 0.623 504 A CB -0.445 18.457 19.000 -0.162 0.000 0.826 504 A HN 0.231 nan 8.150 nan 0.000 0.444 505 R N -0.541 119.769 120.500 -0.318 0.000 2.105 505 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 505 R C 2.648 178.782 176.300 -0.275 0.000 1.135 505 R CA 1.457 57.391 56.100 -0.277 0.000 0.967 505 R CB -0.500 29.692 30.300 -0.179 0.000 0.861 505 R HN 0.607 nan 8.270 nan 0.000 0.442 506 S N 0.412 115.935 115.700 -0.296 0.000 2.349 506 S HA -0.133 4.337 4.470 -0.000 0.000 0.216 506 S C 2.096 176.549 174.600 -0.245 0.000 1.033 506 S CA 1.606 59.656 58.200 -0.250 0.000 1.021 506 S CB -0.341 62.697 63.200 -0.270 0.000 0.968 506 S HN 0.113 nan 8.310 nan 0.000 0.426 507 V N 3.280 123.020 119.914 -0.290 0.000 2.278 507 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 507 V C 2.746 178.624 176.094 -0.361 0.000 1.062 507 V CA 2.627 64.748 62.300 -0.298 0.000 1.038 507 V CB -1.078 30.523 31.823 -0.369 0.000 0.646 507 V HN 0.647 nan 8.190 nan 0.000 0.447 508 R N 0.813 120.990 120.500 -0.540 0.000 2.096 508 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 508 R C 2.180 178.357 176.300 -0.205 0.000 1.139 508 R CA 2.154 58.010 56.100 -0.407 0.000 0.952 508 R CB -0.658 29.407 30.300 -0.393 0.000 0.854 508 R HN 0.442 nan 8.270 nan 0.000 0.436 509 A N 1.068 123.775 122.820 -0.189 0.000 1.902 509 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 509 A C 1.949 179.477 177.584 -0.092 0.000 1.181 509 A CA 1.751 53.715 52.037 -0.123 0.000 0.623 509 A CB -0.363 18.568 19.000 -0.115 0.000 0.818 509 A HN 0.489 nan 8.150 nan 0.000 0.443 510 K N -0.397 119.944 120.400 -0.099 0.000 2.283 510 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 510 K C 1.548 178.125 176.600 -0.038 0.000 1.048 510 K CA 0.932 57.183 56.287 -0.060 0.000 0.948 510 K CB -0.232 32.235 32.500 -0.056 0.000 0.742 510 K HN 0.446 nan 8.250 nan 0.000 0.458 511 L N 0.313 121.503 121.223 -0.055 0.000 2.249 511 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 511 L C 2.065 178.923 176.870 -0.020 0.000 1.090 511 L CA 0.469 55.294 54.840 -0.025 0.000 0.802 511 L CB -0.080 41.952 42.059 -0.045 0.000 0.947 511 L HN 0.126 nan 8.230 nan 0.000 0.453 512 L N -0.907 120.294 121.223 -0.037 0.000 2.072 512 L HA -0.095 4.244 4.340 -0.000 0.000 0.205 512 L C 1.860 178.718 176.870 -0.020 0.000 1.079 512 L CA 0.778 55.601 54.840 -0.028 0.000 0.752 512 L CB -0.239 41.794 42.059 -0.043 0.000 0.906 512 L HN 0.137 nan 8.230 nan 0.000 0.436 513 S N -0.175 115.510 115.700 -0.025 0.000 3.009 513 S HA -0.007 4.463 4.470 -0.000 0.000 0.243 513 S C 1.266 175.862 174.600 -0.006 0.000 1.012 513 S CA 0.279 58.469 58.200 -0.017 0.000 1.113 513 S CB -0.064 63.123 63.200 -0.022 0.000 0.827 513 S HN 0.397 nan 8.310 nan 0.000 0.495 514 Q N -0.027 119.773 119.800 0.001 0.000 2.384 514 Q HA 0.257 4.596 4.340 -0.000 0.000 0.264 514 Q C 1.027 177.038 176.000 0.018 0.000 0.825 514 Q CA 0.451 56.263 55.803 0.014 0.000 0.984 514 Q CB 0.993 29.746 28.738 0.025 0.000 1.183 514 Q HN 0.586 nan 8.270 nan 0.000 0.537 515 G N 0.477 109.285 108.800 0.014 0.000 2.855 515 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.352 515 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.352 515 G C 0.430 175.345 174.900 0.025 0.000 1.415 515 G CA -0.080 45.029 45.100 0.016 0.000 0.871 515 G HN 0.737 nan 8.290 nan 0.000 0.543 516 G N -0.653 108.161 108.800 0.024 0.000 2.564 516 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 516 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 516 G C 1.145 176.065 174.900 0.033 0.000 1.242 516 G CA 1.195 46.312 45.100 0.029 0.000 0.951 516 G HN 1.443 nan 8.290 nan 0.000 0.564 517 R N 0.265 120.790 120.500 0.042 0.000 2.120 517 R HA 0.064 4.404 4.340 -0.000 0.000 0.234 517 R C 3.232 179.568 176.300 0.061 0.000 1.123 517 R CA 1.895 58.024 56.100 0.048 0.000 0.975 517 R CB -0.617 29.721 30.300 0.063 0.000 0.866 517 R HN 0.713 nan 8.270 nan 0.000 0.446 518 A N 1.498 124.361 122.820 0.071 0.000 1.873 518 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 518 A C 2.407 180.013 177.584 0.036 0.000 1.193 518 A CA 1.971 54.053 52.037 0.075 0.000 0.629 518 A CB -0.808 18.237 19.000 0.076 0.000 0.826 518 A HN 0.404 nan 8.150 nan 0.000 0.447 519 A N -1.293 121.545 122.820 0.030 0.000 1.940 519 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 519 A C 2.272 179.874 177.584 0.029 0.000 1.176 519 A CA 2.366 54.414 52.037 0.019 0.000 0.631 519 A CB -1.293 17.717 19.000 0.016 0.000 0.814 519 A HN 0.462 nan 8.150 nan 0.000 0.446 520 T N -1.143 113.438 114.554 0.044 0.000 2.915 520 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 520 T C 1.824 176.570 174.700 0.076 0.000 1.071 520 T CA 1.320 63.473 62.100 0.087 0.000 1.132 520 T CB -0.592 68.294 68.868 0.030 0.000 0.878 520 T HN 0.580 nan 8.240 nan 0.000 0.479 521 C N 1.362 120.664 119.300 0.003 0.000 2.446 521 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 521 C C 3.105 178.061 174.990 -0.057 0.000 1.275 521 C CA 0.504 59.475 59.018 -0.078 0.000 1.727 521 C CB -1.413 26.218 27.740 -0.182 0.000 2.010 521 C HN 0.701 nan 8.230 nan 0.000 0.486 522 G N 0.376 109.174 108.800 -0.005 0.000 2.432 522 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 522 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 522 G C 1.758 176.694 174.900 0.060 0.000 1.135 522 G CA 0.521 45.660 45.100 0.065 0.000 0.767 522 G HN 0.616 nan 8.290 nan 0.000 0.550 523 R N -1.086 119.426 120.500 0.019 0.000 2.075 523 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 523 R C 2.229 178.425 176.300 -0.173 0.000 1.114 523 R CA 1.196 57.246 56.100 -0.083 0.000 0.972 523 R CB -0.360 29.863 30.300 -0.128 0.000 0.869 523 R HN 0.456 nan 8.270 nan 0.000 0.437 524 Y N 0.352 120.501 120.300 -0.251 0.000 2.343 524 Y HA 0.135 4.685 4.550 -0.000 0.000 0.294 524 Y C 2.023 177.753 175.900 -0.284 0.000 1.122 524 Y CA 0.352 58.175 58.100 -0.463 0.000 1.173 524 Y CB -0.129 37.760 38.460 -0.952 0.000 1.077 524 Y HN -0.118 nan 8.280 nan 0.000 0.542 525 L N -1.411 119.772 121.223 -0.066 0.000 2.275 525 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 525 L C 0.539 177.116 176.870 -0.489 0.000 1.119 525 L CA 1.517 56.230 54.840 -0.212 0.000 0.790 525 L CB -0.336 41.410 42.059 -0.521 0.000 0.919 525 L HN 0.229 nan 8.230 nan 0.000 0.443 526 F N -2.107 117.838 119.950 -0.009 0.000 2.775 526 F HA 0.161 4.688 4.527 -0.000 0.000 0.313 526 F C 1.574 177.075 175.800 -0.498 0.000 1.121 526 F CA -0.406 57.375 58.000 -0.366 0.000 1.206 526 F CB -0.210 38.572 39.000 -0.362 0.000 1.052 526 F HN -0.088 nan 8.300 nan 0.000 0.524 527 N N 1.531 120.181 118.700 -0.084 0.000 2.137 527 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 527 N C 2.016 177.502 175.510 -0.040 0.000 1.017 527 N CA 2.156 55.169 53.050 -0.062 0.000 0.859 527 N CB -0.222 38.265 38.487 -0.001 0.000 1.002 527 N HN 0.521 nan 8.380 nan 0.000 0.428 528 W N -0.581 120.795 121.300 0.127 0.000 2.468 528 W HA 0.095 4.755 4.660 -0.000 0.000 0.262 528 W C 1.335 177.934 176.519 0.134 0.000 1.241 528 W CA 0.722 58.145 57.345 0.129 0.000 1.232 528 W CB -0.867 28.680 29.460 0.145 0.000 1.124 528 W HN 0.118 nan 8.180 nan 0.000 0.597 529 A N 1.492 123.932 122.820 -0.634 0.000 2.044 529 A HA 0.180 4.500 4.320 -0.000 0.000 0.213 529 A C 1.176 178.622 177.584 -0.229 0.000 1.169 529 A CA 0.797 52.494 52.037 -0.567 0.000 0.724 529 A CB -0.866 17.517 19.000 -1.028 0.000 0.840 529 A HN 0.087 nan 8.150 nan 0.000 0.463 530 V N -1.706 118.095 119.914 -0.189 0.000 2.614 530 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 530 V C 1.050 177.114 176.094 -0.050 0.000 1.049 530 V CA -0.534 61.701 62.300 -0.109 0.000 1.038 530 V CB 0.586 32.347 31.823 -0.103 0.000 0.980 530 V HN 0.478 nan 8.190 nan 0.000 0.481 531 R N 1.933 122.411 120.500 -0.037 0.000 2.081 531 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 531 R C 0.767 177.055 176.300 -0.020 0.000 1.131 531 R CA 1.520 57.611 56.100 -0.016 0.000 0.960 531 R CB -0.350 29.942 30.300 -0.014 0.000 0.856 531 R HN 0.803 nan 8.270 nan 0.000 0.436 532 T N 2.593 117.128 114.554 -0.031 0.000 3.316 532 T HA 0.179 4.529 4.350 -0.000 0.000 0.341 532 T C -0.459 174.216 174.700 -0.041 0.000 1.397 532 T CA -0.247 61.834 62.100 -0.033 0.000 1.085 532 T CB 0.392 69.239 68.868 -0.035 0.000 1.160 532 T HN 0.076 nan 8.240 nan 0.000 0.694 533 K N 2.817 123.198 120.400 -0.031 0.000 2.401 533 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 533 K C 0.126 176.698 176.600 -0.047 0.000 1.018 533 K CA -0.472 55.795 56.287 -0.034 0.000 0.981 533 K CB 0.342 32.839 32.500 -0.005 0.000 0.933 533 K HN 0.334 nan 8.250 nan 0.000 0.477 534 L N -0.263 120.916 121.223 -0.074 0.000 2.365 534 L HA 0.475 4.814 4.340 -0.000 0.000 0.267 534 L C -0.331 176.483 176.870 -0.094 0.000 1.033 534 L CA -0.757 54.029 54.840 -0.089 0.000 0.802 534 L CB 0.307 42.293 42.059 -0.121 0.000 1.267 534 L HN 0.290 nan 8.230 nan 0.000 0.457 535 K N 1.642 121.990 120.400 -0.086 0.000 2.267 535 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 535 K C -1.109 175.419 176.600 -0.120 0.000 1.078 535 K CA -0.203 56.042 56.287 -0.069 0.000 0.903 535 K CB 0.589 33.067 32.500 -0.037 0.000 1.111 535 K HN 0.473 nan 8.250 nan 0.000 0.475 536 L N 3.257 124.395 121.223 -0.142 0.000 2.319 536 L HA 0.185 4.525 4.340 -0.000 0.000 0.280 536 L C 0.844 177.713 176.870 -0.001 0.000 1.099 536 L CA -0.366 54.337 54.840 -0.228 0.000 0.828 536 L CB 0.765 42.631 42.059 -0.321 0.000 1.150 536 L HN 0.672 nan 8.230 nan 0.000 0.442 537 T N 0.684 115.272 114.554 0.056 0.000 2.925 537 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 537 T C -2.503 172.308 174.700 0.185 0.000 1.021 537 T CA -2.303 59.861 62.100 0.107 0.000 1.042 537 T CB 1.495 70.401 68.868 0.063 0.000 1.037 537 T HN 0.222 nan 8.240 nan 0.000 0.481 538 P HA 0.141 nan 4.420 nan 0.000 0.263 538 P C -0.323 177.003 177.300 0.043 0.000 1.175 538 P CA -0.042 63.106 63.100 0.079 0.000 0.761 538 P CB 0.183 31.913 31.700 0.050 0.000 0.794 539 I N 5.645 126.195 120.570 -0.034 0.000 2.519 539 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 539 I C -0.818 175.272 176.117 -0.046 0.000 1.047 539 I CA -1.858 59.391 61.300 -0.086 0.000 1.381 539 I CB 1.041 38.907 38.000 -0.222 0.000 1.417 539 I HN 0.378 nan 8.210 nan 0.000 0.540 540 P HA -0.160 nan 4.420 nan 0.000 0.199 540 P C 1.320 178.601 177.300 -0.033 0.000 1.169 540 P CA 1.257 64.343 63.100 -0.023 0.000 0.900 540 P CB 0.021 31.713 31.700 -0.014 0.000 0.733 541 A N 0.609 123.408 122.820 -0.035 0.000 1.940 541 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 541 A C 2.442 179.996 177.584 -0.051 0.000 1.190 541 A CA 3.121 55.136 52.037 -0.037 0.000 0.647 541 A CB -1.772 17.209 19.000 -0.031 0.000 0.821 541 A HN 0.384 nan 8.150 nan 0.000 0.457 542 A N 0.440 123.222 122.820 -0.064 0.000 1.953 542 A HA -0.190 4.130 4.320 -0.000 0.000 0.212 542 A C 2.198 179.738 177.584 -0.073 0.000 1.250 542 A CA 2.915 54.906 52.037 -0.077 0.000 0.726 542 A CB -1.553 17.392 19.000 -0.090 0.000 0.837 542 A HN 1.401 nan 8.150 nan 0.000 0.481 543 S N -1.117 114.548 115.700 -0.059 0.000 2.977 543 S HA 0.341 4.811 4.470 -0.000 0.000 0.241 543 S C 0.727 175.299 174.600 -0.047 0.000 0.994 543 S CA 1.415 59.585 58.200 -0.050 0.000 1.054 543 S CB -0.937 62.245 63.200 -0.030 0.000 0.818 543 S HN 1.203 nan 8.310 nan 0.000 0.534 544 Q N 0.107 119.876 119.800 -0.052 0.000 1.906 544 Q HA 0.712 5.052 4.340 -0.000 0.000 0.173 544 Q C 1.859 177.828 176.000 -0.053 0.000 0.547 544 Q CA 0.050 55.827 55.803 -0.044 0.000 0.613 544 Q CB -0.785 27.933 28.738 -0.033 0.000 1.757 544 Q HN 1.132 nan 8.270 nan 0.000 0.235 545 L N 2.227 123.422 121.223 -0.046 0.000 2.955 545 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 545 L C 0.889 177.721 176.870 -0.064 0.000 1.146 545 L CA 1.690 56.502 54.840 -0.046 0.000 0.905 545 L CB -2.551 39.488 42.059 -0.033 0.000 1.136 545 L HN 0.875 nan 8.230 nan 0.000 0.438 546 D N 0.229 120.574 120.400 -0.092 0.000 2.308 546 D HA 0.591 5.231 4.640 -0.000 0.000 0.251 546 D C 0.272 176.476 176.300 -0.160 0.000 1.127 546 D CA -0.505 53.409 54.000 -0.143 0.000 0.876 546 D CB 0.588 41.274 40.800 -0.191 0.000 1.176 546 D HN 0.658 nan 8.370 nan 0.000 0.446 547 L N 1.336 122.461 121.223 -0.164 0.000 2.472 547 L HA 0.579 4.919 4.340 -0.000 0.000 0.260 547 L C 1.169 177.896 176.870 -0.239 0.000 1.209 547 L CA -0.611 54.151 54.840 -0.131 0.000 0.817 547 L CB 1.116 43.154 42.059 -0.036 0.000 1.106 547 L HN 0.541 nan 8.230 nan 0.000 0.479 548 S N -0.841 114.792 115.700 -0.111 0.000 3.848 548 S HA 0.682 5.152 4.470 -0.000 0.000 0.266 548 S C 0.628 175.311 174.600 0.139 0.000 1.050 548 S CA 0.165 58.317 58.200 -0.081 0.000 1.322 548 S CB 0.871 64.043 63.200 -0.046 0.000 1.264 548 S HN 1.109 nan 8.310 nan 0.000 0.751 549 G N 0.019 108.895 108.800 0.127 0.000 2.153 549 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 549 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 549 G C 0.431 175.469 174.900 0.229 0.000 0.994 549 G CA 0.862 46.043 45.100 0.134 0.000 0.698 549 G HN 0.502 nan 8.290 nan 0.000 0.521 550 W N -0.386 120.812 121.300 -0.170 0.000 2.453 550 W HA 0.469 5.129 4.660 -0.000 0.000 0.289 550 W C 1.257 177.340 176.519 -0.726 0.000 1.215 550 W CA 0.837 57.872 57.345 -0.517 0.000 1.297 550 W CB -0.132 28.834 29.460 -0.822 0.000 1.113 550 W HN 0.236 nan 8.180 nan 0.000 0.551 551 F N -0.432 119.716 119.950 0.330 0.000 2.471 551 F HA 0.273 4.800 4.527 -0.000 0.000 0.318 551 F C 0.564 176.494 175.800 0.216 0.000 1.308 551 F CA -0.325 57.855 58.000 0.301 0.000 1.162 551 F CB 0.056 39.208 39.000 0.253 0.000 1.383 551 F HN -0.403 nan 8.300 nan 0.000 0.552 552 V N 0.092 120.186 119.914 0.300 0.000 3.013 552 V HA 0.568 4.688 4.120 -0.000 0.000 0.238 552 V C 0.874 177.095 176.094 0.211 0.000 1.161 552 V CA 0.574 63.003 62.300 0.215 0.000 1.170 552 V CB 0.484 32.409 31.823 0.170 0.000 0.917 552 V HN 0.436 nan 8.190 nan 0.000 0.478 553 A N -0.654 122.227 122.820 0.101 0.000 2.599 553 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 553 A C -0.311 176.857 177.584 -0.694 0.000 1.101 553 A CA 0.093 52.037 52.037 -0.156 0.000 0.674 553 A CB 0.862 19.646 19.000 -0.360 0.000 1.277 553 A HN 0.394 nan 8.150 nan 0.000 0.419 554 G N -1.172 106.888 108.800 -1.234 0.000 2.377 554 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 554 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 554 G C -0.738 173.532 174.900 -1.049 0.000 1.150 554 G CA -0.053 44.050 45.100 -1.662 0.000 0.847 554 G HN 0.619 nan 8.290 nan 0.000 0.501 555 Y N 1.064 121.164 120.300 -0.333 0.000 2.738 555 Y HA 0.267 4.817 4.550 -0.000 0.000 0.249 555 Y C 1.482 177.317 175.900 -0.109 0.000 1.157 555 Y CA -0.572 57.430 58.100 -0.164 0.000 1.189 555 Y CB 0.743 39.144 38.460 -0.097 0.000 1.262 555 Y HN 0.541 nan 8.280 nan 0.000 0.554 556 S N 0.884 116.574 115.700 -0.017 0.000 2.673 556 S HA 0.258 4.728 4.470 -0.000 0.000 0.308 556 S C 1.466 176.095 174.600 0.048 0.000 1.246 556 S CA 1.405 59.620 58.200 0.026 0.000 1.077 556 S CB 0.032 63.245 63.200 0.022 0.000 0.814 556 S HN 1.029 nan 8.310 nan 0.000 0.503 557 G N 3.589 112.421 108.800 0.053 0.000 2.184 557 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 557 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 557 G C 0.869 175.808 174.900 0.065 0.000 0.975 557 G CA 0.367 45.504 45.100 0.062 0.000 0.642 557 G HN 1.459 nan 8.290 nan 0.000 0.536 558 G N -0.175 108.668 108.800 0.072 0.000 2.920 558 G HA2 0.363 4.323 3.960 -0.000 0.000 0.208 558 G HA3 0.363 4.323 3.960 -0.000 0.000 0.208 558 G C 0.541 175.464 174.900 0.037 0.000 1.159 558 G CA 1.177 46.330 45.100 0.089 0.000 0.784 558 G HN 1.186 nan 8.290 nan 0.000 0.535 559 D N -0.692 119.698 120.400 -0.017 0.000 2.699 559 D HA -0.155 4.484 4.640 -0.000 0.000 0.239 559 D C -0.160 176.074 176.300 -0.111 0.000 1.136 559 D CA 0.335 54.296 54.000 -0.065 0.000 0.668 559 D CB -1.155 39.619 40.800 -0.043 0.000 1.060 559 D HN 0.103 nan 8.370 nan 0.000 0.429 560 I N 1.309 121.781 120.570 -0.163 0.000 2.377 560 I HA 0.415 4.584 4.170 -0.000 0.000 0.293 560 I C 0.061 175.947 176.117 -0.384 0.000 0.987 560 I CA -0.751 60.346 61.300 -0.338 0.000 1.185 560 I CB 1.122 38.797 38.000 -0.542 0.000 1.341 560 I HN 0.116 nan 8.210 nan 0.000 0.455 561 Y N 6.067 125.981 120.300 -0.643 0.000 2.512 561 Y HA 0.569 5.119 4.550 -0.000 0.000 0.348 561 Y C -1.189 174.223 175.900 -0.812 0.000 0.990 561 Y CA -0.513 57.216 58.100 -0.619 0.000 1.033 561 Y CB 1.536 39.768 38.460 -0.379 0.000 1.259 561 Y HN 0.506 nan 8.280 nan 0.000 0.461 562 H N 3.855 122.219 119.070 -1.177 0.000 2.856 562 H HA 0.490 5.046 4.556 -0.000 0.000 0.355 562 H C -0.731 173.938 175.328 -1.099 0.000 1.079 562 H CA -0.111 55.397 56.048 -0.901 0.000 1.240 562 H CB 1.870 31.249 29.762 -0.639 0.000 1.701 562 H HN 0.840 nan 8.280 nan 0.000 0.527 563 S N 2.075 117.383 115.700 -0.652 0.000 2.484 563 S HA 0.560 5.030 4.470 -0.000 0.000 0.242 563 S C 0.768 175.321 174.600 -0.078 0.000 1.158 563 S CA -0.015 57.957 58.200 -0.380 0.000 1.162 563 S CB -0.403 62.728 63.200 -0.116 0.000 0.850 563 S HN 0.487 nan 8.310 nan 0.000 0.477 564 L N -1.248 119.979 121.223 0.006 0.000 2.585 564 L HA 0.967 5.307 4.340 -0.000 0.000 0.260 564 L C 1.502 178.501 176.870 0.216 0.000 1.085 564 L CA -0.307 54.593 54.840 0.100 0.000 0.913 564 L CB -1.176 40.938 42.059 0.093 0.000 1.638 564 L HN 1.499 nan 8.230 nan 0.000 0.531 565 S N -1.463 114.352 115.700 0.191 0.000 3.614 565 S HA 0.268 4.738 4.470 -0.000 0.000 0.360 565 S C 1.250 175.942 174.600 0.154 0.000 1.023 565 S CA 1.895 60.196 58.200 0.168 0.000 1.114 565 S CB -2.469 60.972 63.200 0.401 0.000 0.907 565 S HN 2.857 nan 8.310 nan 0.000 0.470 566 R N 0.000 120.558 120.500 0.097 0.000 2.786 566 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 566 R CA 0.000 56.147 56.100 0.079 0.000 0.921 566 R CB 0.000 30.328 30.300 0.047 0.000 0.687 566 R HN 0.000 nan 8.270 nan 0.000 0.535