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 3elq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGFKPAPPAG QLGAVIVDPY GNAPLTALVD LDSHVISDVK VTVHGKGEKG DATA SEQUENCE VEISYPVGQE SLKTYDGVPI FGLYQKFANK VTVEWKENGK VMKDDYVVHT DATA SEQUENCE SAIVNNYMDN RSISDLQQTK VIKVAPGFED RLYLVNTHTF TAQGSDLHWH DATA SEQUENCE GEKDKNAGIL DAGPATGALP FDIAPFTFIV DTEGEYRWWL DQDTFYDGRD DATA SEQUENCE RDINKRGYLM GIRETPRGTF TAVQGQHWYE FDMMGQVLED HKLPRGFADA DATA SEQUENCE THESIETPNG TVLLRVGKSN YRRDDGVHVT TIRDHILEVD KSGRVVDVWD DATA SEQUENCE LTKILDPKRD ALLGALDAGA XXXXXXXAHA GQQAKLEPDT PFGDALGVGP DATA SEQUENCE GRNWAHVNSI AYDAKDDSII LSSRHQGVVK IGRDKQVKWI LAPSKGWEKP DATA SEQUENCE LASKLLKPVD ANGKPITcNE NGLcENSDFD FTYTQHTAWI SSKGTLTIFD DATA SEQUENCE NGDGRHLEQP ALPTMKYSRF VEYKIDEKKG TVQQVWEYGK ERGYDFYSPI DATA SEQUENCE TSIIEYQADR NTMFGFGGSI HLFDVGQPTV GKLNEIDYKT KEVKVEIDVL DATA SEQUENCE SDKPNQTHYR ALLVRPQQMF K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.450 177.584 -0.224 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 G N -1.049 107.620 108.800 -0.218 0.000 2.773 2 G HA2 0.618 4.594 3.960 0.027 0.000 0.186 2 G HA3 0.618 4.594 3.960 0.027 0.000 0.186 2 G C -0.987 173.615 174.900 -0.496 0.000 1.411 2 G CA -0.497 44.413 45.100 -0.317 0.000 1.054 2 G HN 0.564 nan 8.290 nan 0.000 0.579 3 F N 0.628 120.572 119.950 -0.010 0.000 2.444 3 F HA 0.466 5.010 4.527 0.028 0.000 0.342 3 F C 0.667 176.460 175.800 -0.012 0.000 1.121 3 F CA -0.715 57.278 58.000 -0.012 0.000 0.997 3 F CB 2.067 41.059 39.000 -0.014 0.000 1.130 3 F HN 0.083 nan 8.300 nan 0.000 0.454 4 K N 3.660 124.155 120.400 0.158 0.000 2.168 4 K HA 0.357 4.694 4.320 0.027 0.000 0.258 4 K C -2.040 174.605 176.600 0.075 0.000 1.010 4 K CA -1.522 54.816 56.287 0.084 0.000 0.929 4 K CB 0.192 32.723 32.500 0.053 0.000 0.998 4 K HN 0.368 nan 8.250 nan 0.000 0.479 5 P HA 0.021 nan 4.420 nan 0.000 0.270 5 P C -0.896 176.412 177.300 0.013 0.000 1.223 5 P CA -0.409 62.704 63.100 0.021 0.000 0.785 5 P CB 0.377 32.083 31.700 0.010 0.000 0.923 6 A N 3.242 126.060 122.820 -0.004 0.000 2.565 6 A HA 0.245 4.582 4.320 0.027 0.000 0.237 6 A C -1.550 176.032 177.584 -0.003 0.000 1.053 6 A CA -0.548 51.483 52.037 -0.010 0.000 0.755 6 A CB -1.394 17.589 19.000 -0.029 0.000 0.980 6 A HN 0.490 nan 8.150 nan 0.000 0.506 7 P HA 0.410 nan 4.420 nan 0.000 0.278 7 P C -2.810 174.499 177.300 0.014 0.000 1.266 7 P CA -1.674 61.435 63.100 0.014 0.000 0.807 7 P CB -0.335 31.378 31.700 0.021 0.000 1.094 8 P HA 0.103 nan 4.420 nan 0.000 0.268 8 P C 0.375 177.708 177.300 0.055 0.000 1.205 8 P CA 0.051 63.173 63.100 0.037 0.000 0.771 8 P CB 0.281 32.020 31.700 0.066 0.000 0.858 9 A N 2.747 125.603 122.820 0.060 0.000 1.861 9 A HA 0.262 4.599 4.320 0.027 0.000 0.212 9 A C 1.477 179.204 177.584 0.239 0.000 1.199 9 A CA 2.002 54.116 52.037 0.128 0.000 0.613 9 A CB -1.022 18.006 19.000 0.047 0.000 0.846 9 A HN 0.604 nan 8.150 nan 0.000 0.446 10 G N -1.955 107.033 108.800 0.312 0.000 2.890 10 G HA2 0.329 4.306 3.960 0.027 0.000 0.199 10 G HA3 0.329 4.306 3.960 0.027 0.000 0.199 10 G C 0.615 175.620 174.900 0.174 0.000 1.729 10 G CA 0.415 45.657 45.100 0.235 0.000 0.767 10 G HN 0.248 nan 8.290 nan 0.000 0.804 11 Q N -0.217 119.705 119.800 0.203 0.000 2.282 11 Q HA 0.425 4.781 4.340 0.027 0.000 0.206 11 Q C 0.881 176.850 176.000 -0.053 0.000 0.878 11 Q CA -0.039 55.856 55.803 0.154 0.000 0.944 11 Q CB 0.645 29.547 28.738 0.274 0.000 1.100 11 Q HN 0.304 nan 8.270 nan 0.000 0.509 12 L N -1.835 119.338 121.223 -0.083 0.000 2.808 12 L HA 0.548 4.904 4.340 0.027 0.000 0.222 12 L C 1.002 177.867 176.870 -0.009 0.000 2.023 12 L CA -0.679 54.018 54.840 -0.238 0.000 2.647 12 L CB -0.213 41.614 42.059 -0.386 0.000 2.689 12 L HN 0.019 nan 8.230 nan 0.000 0.616 13 G N -0.876 107.908 108.800 -0.028 0.000 2.695 13 G HA2 0.584 4.560 3.960 0.027 0.000 0.213 13 G HA3 0.584 4.560 3.960 0.027 0.000 0.213 13 G C -0.668 174.202 174.900 -0.051 0.000 1.406 13 G CA -0.012 45.085 45.100 -0.005 0.000 1.049 13 G HN 0.624 nan 8.290 nan 0.000 0.573 14 A N -1.556 121.228 122.820 -0.060 0.000 2.346 14 A HA 0.513 4.850 4.320 0.027 0.000 0.252 14 A C -0.269 177.214 177.584 -0.168 0.000 1.089 14 A CA -0.141 51.842 52.037 -0.090 0.000 0.797 14 A CB 0.560 19.523 19.000 -0.063 0.000 1.047 14 A HN 0.833 nan 8.150 nan 0.000 0.494 15 V N 3.174 122.965 119.914 -0.205 0.000 2.311 15 V HA 0.255 4.391 4.120 0.027 0.000 0.275 15 V C -0.511 175.491 176.094 -0.153 0.000 1.022 15 V CA -0.437 61.709 62.300 -0.256 0.000 0.830 15 V CB 0.655 32.240 31.823 -0.396 0.000 1.012 15 V HN 0.584 nan 8.190 nan 0.000 0.452 16 I N 5.480 125.968 120.570 -0.136 0.000 2.353 16 I HA 0.371 4.558 4.170 0.027 0.000 0.293 16 I C 0.216 176.279 176.117 -0.090 0.000 0.992 16 I CA -0.678 60.559 61.300 -0.105 0.000 1.268 16 I CB 1.637 39.568 38.000 -0.116 0.000 1.387 16 I HN 0.214 nan 8.210 nan 0.000 0.478 17 V N 5.789 125.665 119.914 -0.064 0.000 2.498 17 V HA 0.169 4.306 4.120 0.027 0.000 0.279 17 V C 0.358 176.427 176.094 -0.041 0.000 1.048 17 V CA -0.259 62.017 62.300 -0.039 0.000 0.967 17 V CB 0.839 32.653 31.823 -0.015 0.000 0.988 17 V HN 0.909 nan 8.190 nan 0.000 0.473 18 D N 5.369 125.756 120.400 -0.021 0.000 2.956 18 D HA -0.130 4.527 4.640 0.027 0.000 0.240 18 D C -1.048 175.220 176.300 -0.053 0.000 1.141 18 D CA 0.603 54.599 54.000 -0.006 0.000 0.820 18 D CB 0.108 40.905 40.800 -0.005 0.000 0.988 18 D HN 0.464 nan 8.370 nan 0.000 0.417 19 P HA -0.186 nan 4.420 nan 0.000 0.216 19 P C 1.248 178.304 177.300 -0.407 0.000 1.150 19 P CA 1.299 64.221 63.100 -0.297 0.000 0.837 19 P CB -0.137 31.305 31.700 -0.430 0.000 0.786 20 Y N -1.073 119.235 120.300 0.014 0.000 2.500 20 Y HA 0.355 4.921 4.550 0.027 0.000 0.270 20 Y C 2.043 177.932 175.900 -0.018 0.000 1.134 20 Y CA 0.720 58.830 58.100 0.016 0.000 1.293 20 Y CB -0.409 38.080 38.460 0.048 0.000 1.063 20 Y HN 0.080 nan 8.280 nan 0.000 0.534 21 G N 0.059 108.902 108.800 0.071 0.000 2.157 21 G HA2 -0.284 3.693 3.960 0.027 0.000 0.239 21 G HA3 -0.284 3.693 3.960 0.027 0.000 0.239 21 G C 0.792 175.678 174.900 -0.023 0.000 0.982 21 G CA 0.493 45.598 45.100 0.009 0.000 0.650 21 G HN 0.390 nan 8.290 nan 0.000 0.527 22 N N 0.115 118.803 118.700 -0.020 0.000 2.181 22 N HA 0.457 5.213 4.740 0.027 0.000 0.207 22 N C 0.613 176.007 175.510 -0.194 0.000 1.182 22 N CA 0.815 53.783 53.050 -0.138 0.000 0.893 22 N CB 1.121 39.495 38.487 -0.188 0.000 1.032 22 N HN 0.986 nan 8.380 nan 0.000 0.513 23 A N 1.570 124.336 122.820 -0.090 0.000 2.815 23 A HA 0.414 4.750 4.320 0.027 0.000 0.318 23 A C -2.006 175.558 177.584 -0.034 0.000 1.186 23 A CA -1.010 50.944 52.037 -0.137 0.000 0.754 23 A CB 1.264 20.285 19.000 0.036 0.000 1.151 23 A HN -0.180 nan 8.150 nan 0.000 0.452 24 P HA -0.058 nan 4.420 nan 0.000 0.230 24 P C 0.579 177.892 177.300 0.021 0.000 1.158 24 P CA 0.814 63.920 63.100 0.011 0.000 0.769 24 P CB 0.216 31.925 31.700 0.017 0.000 0.807 25 L N -0.027 121.212 121.223 0.027 0.000 2.848 25 L HA 0.219 4.575 4.340 0.027 0.000 0.240 25 L C 0.831 177.759 176.870 0.097 0.000 1.232 25 L CA -0.094 54.778 54.840 0.054 0.000 1.031 25 L CB -0.421 41.670 42.059 0.054 0.000 1.338 25 L HN 0.027 nan 8.230 nan 0.000 0.509 26 T N -2.674 111.948 114.554 0.114 0.000 2.916 26 T HA 0.885 5.251 4.350 0.027 0.000 0.292 26 T C -0.451 174.290 174.700 0.067 0.000 1.064 26 T CA -0.599 61.590 62.100 0.147 0.000 1.011 26 T CB 3.082 72.098 68.868 0.248 0.000 1.152 26 T HN 0.089 nan 8.240 nan 0.000 0.510 27 A N 0.584 123.426 122.820 0.037 0.000 2.602 27 A HA 0.836 5.172 4.320 0.027 0.000 0.290 27 A C -2.018 175.518 177.584 -0.081 0.000 1.114 27 A CA -0.877 51.144 52.037 -0.028 0.000 0.683 27 A CB 1.713 20.694 19.000 -0.031 0.000 1.281 27 A HN 1.085 nan 8.150 nan 0.000 0.416 28 L N 0.708 121.858 121.223 -0.122 0.000 2.438 28 L HA 0.632 4.988 4.340 0.027 0.000 0.270 28 L C -1.200 175.567 176.870 -0.172 0.000 0.972 28 L CA -0.344 54.405 54.840 -0.152 0.000 0.831 28 L CB 2.092 44.058 42.059 -0.155 0.000 1.273 28 L HN 0.494 nan 8.230 nan 0.000 0.405 29 V N 3.714 123.517 119.914 -0.185 0.000 2.389 29 V HA 0.211 4.348 4.120 0.027 0.000 0.264 29 V C 0.134 176.132 176.094 -0.159 0.000 1.049 29 V CA -0.602 61.561 62.300 -0.229 0.000 0.932 29 V CB 0.792 32.461 31.823 -0.258 0.000 1.011 29 V HN 0.795 nan 8.190 nan 0.000 0.475 30 D N 3.156 123.476 120.400 -0.134 0.000 2.488 30 D HA 0.029 4.686 4.640 0.027 0.000 0.238 30 D C 0.755 177.014 176.300 -0.068 0.000 1.138 30 D CA -0.119 53.834 54.000 -0.080 0.000 0.873 30 D CB 1.123 41.887 40.800 -0.060 0.000 1.183 30 D HN 0.351 nan 8.370 nan 0.000 0.458 31 L N 3.058 124.260 121.223 -0.036 0.000 2.179 31 L HA 0.045 4.402 4.340 0.027 0.000 0.208 31 L C 0.752 177.665 176.870 0.071 0.000 1.096 31 L CA 1.055 55.884 54.840 -0.017 0.000 0.779 31 L CB -0.723 41.332 42.059 -0.006 0.000 0.922 31 L HN 0.785 nan 8.230 nan 0.000 0.443 32 D N -0.522 119.904 120.400 0.044 0.000 2.686 32 D HA -0.265 4.392 4.640 0.027 0.000 0.235 32 D C 0.719 177.009 176.300 -0.015 0.000 1.160 32 D CA 0.861 54.889 54.000 0.047 0.000 0.645 32 D CB -1.109 39.752 40.800 0.101 0.000 1.039 32 D HN 0.398 nan 8.370 nan 0.000 0.423 33 S N -1.704 113.980 115.700 -0.027 0.000 3.261 33 S HA -0.283 4.203 4.470 0.027 0.000 0.287 33 S C 0.319 174.850 174.600 -0.115 0.000 1.281 33 S CA 0.844 59.001 58.200 -0.073 0.000 1.053 33 S CB -1.209 61.932 63.200 -0.098 0.000 1.251 33 S HN 0.710 nan 8.310 nan 0.000 0.659 34 H N 0.205 119.264 119.070 -0.019 0.000 2.652 34 H HA 0.320 4.893 4.556 0.028 0.000 0.349 34 H C 0.256 175.579 175.328 -0.008 0.000 1.099 34 H CA 0.276 56.319 56.048 -0.008 0.000 1.417 34 H CB 0.826 30.566 29.762 -0.036 0.000 1.457 34 H HN 0.111 nan 8.280 nan 0.000 0.568 35 V N 6.507 126.505 119.914 0.140 0.000 2.318 35 V HA 0.191 4.327 4.120 0.027 0.000 0.271 35 V C 0.725 176.900 176.094 0.134 0.000 1.030 35 V CA -0.239 62.121 62.300 0.100 0.000 0.844 35 V CB 0.143 32.013 31.823 0.077 0.000 1.015 35 V HN 0.507 nan 8.190 nan 0.000 0.460 36 I N 2.885 123.515 120.570 0.100 0.000 3.108 36 I HA 1.029 5.216 4.170 0.027 0.000 0.312 36 I C -0.215 175.978 176.117 0.127 0.000 1.095 36 I CA -0.519 60.869 61.300 0.146 0.000 1.000 36 I CB 2.710 40.720 38.000 0.016 0.000 1.229 36 I HN 0.591 nan 8.210 nan 0.000 0.454 37 S N 0.352 116.158 115.700 0.178 0.000 2.672 37 S HA 0.394 4.881 4.470 0.027 0.000 0.271 37 S C -0.506 174.187 174.600 0.155 0.000 1.171 37 S CA -0.318 57.961 58.200 0.132 0.000 0.817 37 S CB 1.263 64.523 63.200 0.101 0.000 1.150 37 S HN 1.005 nan 8.310 nan 0.000 0.478 38 D N -0.086 120.380 120.400 0.111 0.000 2.697 38 D HA -0.131 4.526 4.640 0.027 0.000 0.235 38 D C -0.489 175.890 176.300 0.132 0.000 1.167 38 D CA 0.604 54.665 54.000 0.101 0.000 0.656 38 D CB -1.434 39.413 40.800 0.079 0.000 1.025 38 D HN 0.659 nan 8.370 nan 0.000 0.419 39 V N 1.378 121.374 119.914 0.136 0.000 2.530 39 V HA 0.306 4.442 4.120 0.027 0.000 0.282 39 V C 0.815 176.969 176.094 0.100 0.000 1.048 39 V CA 0.054 62.444 62.300 0.149 0.000 0.997 39 V CB 1.631 33.524 31.823 0.116 0.000 0.987 39 V HN 0.229 nan 8.190 nan 0.000 0.477 40 K N 3.719 124.164 120.400 0.075 0.000 2.443 40 K HA 0.728 5.065 4.320 0.027 0.000 0.252 40 K C -1.736 174.804 176.600 -0.101 0.000 0.933 40 K CA -0.536 55.741 56.287 -0.016 0.000 0.792 40 K CB 2.257 34.752 32.500 -0.007 0.000 1.185 40 K HN 0.471 nan 8.250 nan 0.000 0.425 41 V N 2.293 121.999 119.914 -0.346 0.000 2.628 41 V HA 0.499 4.635 4.120 0.027 0.000 0.306 41 V C -0.632 175.169 176.094 -0.489 0.000 1.045 41 V CA -0.681 61.356 62.300 -0.438 0.000 0.905 41 V CB 1.982 33.441 31.823 -0.606 0.000 0.997 41 V HN 0.859 nan 8.190 nan 0.000 0.436 42 T N 3.151 117.527 114.554 -0.298 0.000 2.890 42 T HA 0.457 4.823 4.350 0.027 0.000 0.295 42 T C -0.569 173.930 174.700 -0.336 0.000 0.993 42 T CA -0.372 61.548 62.100 -0.301 0.000 0.979 42 T CB 1.510 70.197 68.868 -0.303 0.000 0.967 42 T HN 0.341 nan 8.240 nan 0.000 0.441 43 V N 5.390 125.190 119.914 -0.190 0.000 2.364 43 V HA 0.272 4.408 4.120 0.027 0.000 0.272 43 V C 0.362 176.403 176.094 -0.087 0.000 1.036 43 V CA -0.868 61.371 62.300 -0.101 0.000 0.880 43 V CB 0.239 32.078 31.823 0.027 0.000 0.991 43 V HN 0.811 nan 8.190 nan 0.000 0.460 44 H N 2.706 121.865 119.070 0.149 0.000 2.629 44 H HA 0.262 4.834 4.556 0.026 0.000 0.357 44 H C 0.796 176.275 175.328 0.251 0.000 1.121 44 H CA 0.356 56.499 56.048 0.158 0.000 1.406 44 H CB 1.286 31.122 29.762 0.123 0.000 1.456 44 H HN 0.788 nan 8.280 nan 0.000 0.579 45 G N 1.250 110.254 108.800 0.341 0.000 2.491 45 G HA2 0.072 4.049 3.960 0.027 0.000 0.238 45 G HA3 0.072 4.049 3.960 0.027 0.000 0.238 45 G C 0.036 175.077 174.900 0.236 0.000 1.277 45 G CA -0.469 44.826 45.100 0.325 0.000 0.851 45 G HN 0.551 nan 8.290 nan 0.000 0.573 46 K N 1.730 122.135 120.400 0.007 0.000 2.276 46 K HA 0.519 4.856 4.320 0.027 0.000 0.285 46 K C 0.993 177.474 176.600 -0.198 0.000 1.062 46 K CA 0.449 56.510 56.287 -0.377 0.000 0.918 46 K CB 0.162 31.795 32.500 -1.445 0.000 1.055 46 K HN 1.223 nan 8.250 nan 0.000 0.477 47 G N 3.904 112.657 108.800 -0.079 0.000 2.598 47 G HA2 -0.312 3.664 3.960 0.027 0.000 0.244 47 G HA3 -0.312 3.664 3.960 0.027 0.000 0.244 47 G C 0.191 175.091 174.900 0.000 0.000 1.302 47 G CA 0.320 45.395 45.100 -0.042 0.000 0.903 47 G HN 0.691 nan 8.290 nan 0.000 0.575 48 E N 0.232 120.434 120.200 0.003 0.000 2.086 48 E HA 0.140 4.506 4.350 0.027 0.000 0.190 48 E C 2.241 178.862 176.600 0.035 0.000 0.975 48 E CA 1.555 57.967 56.400 0.020 0.000 0.813 48 E CB -0.019 29.691 29.700 0.015 0.000 0.768 48 E HN 0.541 nan 8.360 nan 0.000 0.457 49 K N 0.751 121.172 120.400 0.035 0.000 2.372 49 K HA 0.229 4.565 4.320 0.027 0.000 0.200 49 K C 0.591 177.237 176.600 0.077 0.000 1.022 49 K CA 0.068 56.389 56.287 0.055 0.000 1.125 49 K CB 0.929 33.461 32.500 0.054 0.000 0.855 49 K HN 0.043 nan 8.250 nan 0.000 0.524 50 G N 1.477 110.321 108.800 0.073 0.000 2.353 50 G HA2 0.081 4.058 3.960 0.027 0.000 0.239 50 G HA3 0.081 4.058 3.960 0.027 0.000 0.239 50 G C 0.078 175.080 174.900 0.171 0.000 1.295 50 G CA -0.340 44.837 45.100 0.129 0.000 0.884 50 G HN -0.036 nan 8.290 nan 0.000 0.537 51 V N 2.778 122.814 119.914 0.204 0.000 2.530 51 V HA 0.146 4.282 4.120 0.027 0.000 0.282 51 V C 0.739 176.928 176.094 0.158 0.000 1.048 51 V CA -0.426 61.968 62.300 0.157 0.000 0.997 51 V CB 1.290 33.191 31.823 0.129 0.000 0.987 51 V HN 0.867 nan 8.190 nan 0.000 0.477 52 E N 4.237 124.516 120.200 0.132 0.000 2.331 52 E HA 0.427 4.793 4.350 0.027 0.000 0.272 52 E C -1.023 175.628 176.600 0.085 0.000 1.036 52 E CA -0.426 56.043 56.400 0.115 0.000 0.864 52 E CB 0.905 30.672 29.700 0.112 0.000 1.035 52 E HN 0.584 nan 8.360 nan 0.000 0.408 53 I N 3.031 123.644 120.570 0.073 0.000 2.389 53 I HA 0.215 4.401 4.170 0.027 0.000 0.288 53 I C -0.366 175.826 176.117 0.126 0.000 0.999 53 I CA -0.352 61.029 61.300 0.135 0.000 1.129 53 I CB 1.873 39.971 38.000 0.164 0.000 1.288 53 I HN 0.314 nan 8.210 nan 0.000 0.444 54 S N 6.060 121.853 115.700 0.155 0.000 2.549 54 S HA 0.842 5.329 4.470 0.027 0.000 0.280 54 S C -1.507 173.189 174.600 0.160 0.000 1.109 54 S CA -0.397 57.814 58.200 0.020 0.000 0.905 54 S CB 1.338 64.531 63.200 -0.012 0.000 1.081 54 S HN 0.505 nan 8.310 nan 0.000 0.477 55 Y N 0.587 120.938 120.300 0.086 0.000 2.662 55 Y HA 0.689 5.255 4.550 0.027 0.000 0.334 55 Y C -3.304 172.654 175.900 0.096 0.000 1.185 55 Y CA -2.008 56.148 58.100 0.093 0.000 1.074 55 Y CB 0.399 38.946 38.460 0.144 0.000 1.330 55 Y HN 0.450 nan 8.280 nan 0.000 0.458 56 P HA 0.449 nan 4.420 nan 0.000 0.279 56 P C -1.114 176.393 177.300 0.345 0.000 1.252 56 P CA -0.471 62.756 63.100 0.211 0.000 0.811 56 P CB 2.527 34.309 31.700 0.137 0.000 1.035 57 V N 1.219 121.281 119.914 0.248 0.000 2.443 57 V HA 0.500 4.636 4.120 0.027 0.000 0.293 57 V C 0.905 177.098 176.094 0.165 0.000 1.021 57 V CA -0.513 61.939 62.300 0.253 0.000 0.848 57 V CB 1.284 33.226 31.823 0.197 0.000 0.998 57 V HN 0.818 nan 8.190 nan 0.000 0.424 58 G N 2.228 111.119 108.800 0.153 0.000 2.580 58 G HA2 0.311 4.287 3.960 0.027 0.000 0.278 58 G HA3 0.311 4.287 3.960 0.027 0.000 0.278 58 G C 0.508 175.454 174.900 0.077 0.000 1.212 58 G CA -0.199 44.957 45.100 0.094 0.000 0.939 58 G HN 0.552 nan 8.290 nan 0.000 0.513 59 Q N -0.408 119.422 119.800 0.049 0.000 2.079 59 Q HA -0.094 4.263 4.340 0.027 0.000 0.200 59 Q C 2.411 178.420 176.000 0.016 0.000 0.974 59 Q CA 1.393 57.217 55.803 0.035 0.000 0.840 59 Q CB -0.170 28.584 28.738 0.027 0.000 0.898 59 Q HN 0.788 nan 8.270 nan 0.000 0.430 60 E N 0.117 120.318 120.200 0.002 0.000 2.118 60 E HA -0.137 4.230 4.350 0.027 0.000 0.195 60 E C 2.097 178.653 176.600 -0.073 0.000 0.992 60 E CA 1.178 57.559 56.400 -0.032 0.000 0.804 60 E CB 0.062 29.739 29.700 -0.038 0.000 0.741 60 E HN 0.181 nan 8.360 nan 0.000 0.458 61 S N 0.864 116.548 115.700 -0.028 0.000 2.357 61 S HA -0.072 4.414 4.470 0.027 0.000 0.221 61 S C 2.057 176.654 174.600 -0.006 0.000 1.031 61 S CA 0.608 58.773 58.200 -0.058 0.000 0.982 61 S CB -0.148 63.187 63.200 0.225 0.000 0.853 61 S HN 0.168 nan 8.310 nan 0.000 0.458 62 L N 1.233 122.497 121.223 0.067 0.000 2.012 62 L HA -0.191 4.165 4.340 0.027 0.000 0.210 62 L C 2.436 179.328 176.870 0.036 0.000 1.073 62 L CA 1.426 56.309 54.840 0.072 0.000 0.748 62 L CB -0.483 41.603 42.059 0.046 0.000 0.891 62 L HN 0.259 nan 8.230 nan 0.000 0.431 63 K N -0.860 119.539 120.400 -0.002 0.000 2.097 63 K HA -0.111 4.226 4.320 0.027 0.000 0.205 63 K C 2.081 178.660 176.600 -0.036 0.000 1.050 63 K CA 1.723 58.002 56.287 -0.012 0.000 0.938 63 K CB -0.233 32.257 32.500 -0.017 0.000 0.718 63 K HN 0.270 nan 8.250 nan 0.000 0.442 64 T N 0.173 114.650 114.554 -0.127 0.000 2.812 64 T HA -0.099 4.267 4.350 0.027 0.000 0.264 64 T C 1.334 175.977 174.700 -0.096 0.000 1.042 64 T CA 1.210 63.194 62.100 -0.193 0.000 1.140 64 T CB -0.193 68.428 68.868 -0.411 0.000 0.870 64 T HN 0.166 nan 8.240 nan 0.000 0.445 65 Y N 0.915 121.280 120.300 0.108 0.000 2.517 65 Y HA 0.223 4.789 4.550 0.027 0.000 0.281 65 Y C 1.140 177.073 175.900 0.056 0.000 1.125 65 Y CA -0.754 57.423 58.100 0.130 0.000 1.283 65 Y CB -0.414 38.111 38.460 0.109 0.000 1.042 65 Y HN 0.154 nan 8.280 nan 0.000 0.547 66 D N -0.227 120.263 120.400 0.149 0.000 2.723 66 D HA -0.046 4.611 4.640 0.027 0.000 0.236 66 D C 0.166 176.502 176.300 0.060 0.000 1.138 66 D CA 1.399 55.445 54.000 0.078 0.000 0.676 66 D CB -1.030 39.804 40.800 0.056 0.000 1.069 66 D HN 0.627 nan 8.370 nan 0.000 0.430 67 G N -2.544 106.303 108.800 0.078 0.000 2.315 67 G HA2 0.413 4.389 3.960 0.027 0.000 0.294 67 G HA3 0.413 4.389 3.960 0.027 0.000 0.294 67 G C -1.266 173.644 174.900 0.017 0.000 1.300 67 G CA -0.227 44.880 45.100 0.011 0.000 0.843 67 G HN 0.529 nan 8.290 nan 0.000 0.527 68 V N 2.486 122.360 119.914 -0.066 0.000 2.364 68 V HA 0.483 4.619 4.120 0.027 0.000 0.272 68 V C -1.844 174.168 176.094 -0.137 0.000 1.036 68 V CA -1.306 60.949 62.300 -0.075 0.000 0.880 68 V CB 1.383 33.151 31.823 -0.092 0.000 0.991 68 V HN 0.585 nan 8.190 nan 0.000 0.460 69 P HA 0.338 nan 4.420 nan 0.000 0.281 69 P C -0.661 176.495 177.300 -0.241 0.000 1.252 69 P CA -0.022 62.796 63.100 -0.470 0.000 0.778 69 P CB 0.941 31.987 31.700 -1.090 0.000 0.895 70 I N 4.856 125.379 120.570 -0.078 0.000 2.328 70 I HA 0.338 4.524 4.170 0.027 0.000 0.287 70 I C -0.005 176.253 176.117 0.235 0.000 1.012 70 I CA -0.767 60.607 61.300 0.124 0.000 1.195 70 I CB 0.494 38.529 38.000 0.059 0.000 1.350 70 I HN 0.266 nan 8.210 nan 0.000 0.464 71 F N 5.315 125.405 119.950 0.233 0.000 2.508 71 F HA 0.760 5.302 4.527 0.026 0.000 0.325 71 F C 0.757 176.703 175.800 0.243 0.000 1.090 71 F CA -0.272 57.867 58.000 0.232 0.000 0.945 71 F CB 1.981 41.097 39.000 0.193 0.000 1.156 71 F HN 0.599 nan 8.300 nan 0.000 0.463 72 G N 4.670 112.965 108.800 -0.842 0.000 2.135 72 G HA2 -0.174 3.803 3.960 0.027 0.000 0.183 72 G HA3 -0.174 3.803 3.960 0.027 0.000 0.183 72 G C -0.514 174.174 174.900 -0.354 0.000 1.004 72 G CA -0.156 44.518 45.100 -0.709 0.000 0.677 72 G HN 0.769 nan 8.290 nan 0.000 0.512 73 L N -0.216 120.892 121.223 -0.191 0.000 2.453 73 L HA 0.535 4.891 4.340 0.027 0.000 0.261 73 L C 0.908 177.709 176.870 -0.115 0.000 1.179 73 L CA -0.925 53.878 54.840 -0.062 0.000 0.813 73 L CB 0.314 42.407 42.059 0.056 0.000 1.110 73 L HN 0.138 nan 8.230 nan 0.000 0.466 74 Y N -0.258 120.106 120.300 0.106 0.000 2.335 74 Y HA 0.232 4.797 4.550 0.026 0.000 0.323 74 Y C 0.369 176.316 175.900 0.079 0.000 1.224 74 Y CA -0.715 57.417 58.100 0.054 0.000 1.241 74 Y CB 0.896 39.310 38.460 -0.076 0.000 1.235 74 Y HN 0.487 nan 8.280 nan 0.000 0.492 75 Q N 1.256 121.155 119.800 0.165 0.000 2.373 75 Q HA 0.220 4.577 4.340 0.027 0.000 0.255 75 Q C -0.325 175.743 176.000 0.114 0.000 0.980 75 Q CA -0.926 54.917 55.803 0.068 0.000 0.882 75 Q CB 0.671 29.365 28.738 -0.073 0.000 1.249 75 Q HN 0.598 nan 8.270 nan 0.000 0.438 76 K N 0.428 120.883 120.400 0.092 0.000 3.150 76 K HA -0.202 4.134 4.320 0.027 0.000 0.267 76 K C -1.888 174.844 176.600 0.220 0.000 1.028 76 K CA 0.782 57.128 56.287 0.098 0.000 0.753 76 K CB -1.324 31.190 32.500 0.023 0.000 1.288 76 K HN 0.612 nan 8.250 nan 0.000 0.473 77 F N -0.806 119.161 119.950 0.028 0.000 2.654 77 F HA 0.585 5.129 4.527 0.028 0.000 0.308 77 F C -0.862 174.907 175.800 -0.052 0.000 1.108 77 F CA -0.695 57.306 58.000 0.003 0.000 0.957 77 F CB 1.369 40.380 39.000 0.019 0.000 1.309 77 F HN -0.009 nan 8.300 nan 0.000 0.446 78 A N 4.780 127.001 122.820 -0.998 0.000 2.922 78 A HA 0.301 4.638 4.320 0.027 0.000 0.298 78 A C -0.207 176.743 177.584 -1.057 0.000 1.588 78 A CA -0.487 50.910 52.037 -1.067 0.000 1.288 78 A CB -1.113 17.359 19.000 -0.879 0.000 1.130 78 A HN 0.648 nan 8.150 nan 0.000 0.557 79 N N 1.682 120.079 118.700 -0.505 0.000 2.454 79 N HA 0.054 4.811 4.740 0.027 0.000 0.254 79 N C -0.363 175.115 175.510 -0.053 0.000 1.228 79 N CA 0.581 53.593 53.050 -0.063 0.000 0.900 79 N CB 0.832 39.423 38.487 0.174 0.000 1.089 79 N HN 0.487 nan 8.380 nan 0.000 0.449 80 K N 1.668 122.133 120.400 0.109 0.000 2.265 80 K HA 0.444 4.780 4.320 0.027 0.000 0.267 80 K C -0.960 175.800 176.600 0.266 0.000 0.994 80 K CA -0.575 55.809 56.287 0.161 0.000 0.860 80 K CB 1.511 34.113 32.500 0.169 0.000 1.099 80 K HN 0.210 nan 8.250 nan 0.000 0.448 81 V N 2.152 122.190 119.914 0.207 0.000 2.656 81 V HA 0.360 4.497 4.120 0.027 0.000 0.307 81 V C -0.411 175.762 176.094 0.132 0.000 1.051 81 V CA -0.837 61.546 62.300 0.139 0.000 0.893 81 V CB 2.137 34.063 31.823 0.172 0.000 0.999 81 V HN 0.723 nan 8.190 nan 0.000 0.426 82 T N 3.646 118.224 114.554 0.039 0.000 2.792 82 T HA 0.624 4.990 4.350 0.027 0.000 0.280 82 T C -0.528 174.195 174.700 0.038 0.000 0.990 82 T CA -0.427 61.700 62.100 0.045 0.000 0.960 82 T CB 1.630 70.569 68.868 0.118 0.000 0.939 82 T HN 0.380 nan 8.240 nan 0.000 0.439 83 V N 3.771 123.745 119.914 0.100 0.000 2.448 83 V HA 0.467 4.603 4.120 0.027 0.000 0.295 83 V C -0.104 176.175 176.094 0.310 0.000 1.025 83 V CA -0.823 61.602 62.300 0.208 0.000 0.859 83 V CB 1.645 33.660 31.823 0.319 0.000 0.988 83 V HN 0.845 nan 8.190 nan 0.000 0.431 84 E N 3.988 124.340 120.200 0.254 0.000 2.212 84 E HA 0.702 5.069 4.350 0.027 0.000 0.268 84 E C -1.170 175.645 176.600 0.358 0.000 0.902 84 E CA -0.570 55.937 56.400 0.178 0.000 0.779 84 E CB 2.385 32.104 29.700 0.032 0.000 1.172 84 E HN 0.732 nan 8.360 nan 0.000 0.409 85 W N 1.124 122.414 121.300 -0.016 0.000 2.923 85 W HA 0.556 5.233 4.660 0.027 0.000 0.373 85 W C -1.729 174.788 176.519 -0.003 0.000 1.205 85 W CA -1.084 56.259 57.345 -0.004 0.000 1.180 85 W CB 0.784 30.245 29.460 0.002 0.000 1.477 85 W HN 0.207 nan 8.180 nan 0.000 0.581 86 K N 1.604 122.120 120.400 0.194 0.000 2.292 86 K HA 0.470 4.806 4.320 0.027 0.000 0.257 86 K C -1.397 175.340 176.600 0.228 0.000 0.940 86 K CA -0.459 55.872 56.287 0.073 0.000 0.811 86 K CB 1.988 34.526 32.500 0.064 0.000 1.120 86 K HN 0.625 nan 8.250 nan 0.000 0.428 87 E N 3.660 123.945 120.200 0.141 0.000 2.304 87 E HA 0.174 4.540 4.350 0.027 0.000 0.277 87 E C -1.025 175.644 176.600 0.116 0.000 0.898 87 E CA -0.516 56.013 56.400 0.215 0.000 0.764 87 E CB 0.773 30.709 29.700 0.393 0.000 1.216 87 E HN 0.733 nan 8.360 nan 0.000 0.419 88 N N 2.925 121.689 118.700 0.107 0.000 2.727 88 N HA -0.240 4.517 4.740 0.027 0.000 0.249 88 N C 0.634 176.169 175.510 0.042 0.000 1.048 88 N CA 1.608 54.701 53.050 0.071 0.000 0.714 88 N CB -1.341 37.190 38.487 0.074 0.000 0.959 88 N HN 1.006 nan 8.380 nan 0.000 0.544 89 G N -1.023 107.800 108.800 0.038 0.000 2.189 89 G HA2 -0.386 3.591 3.960 0.027 0.000 0.267 89 G HA3 -0.386 3.591 3.960 0.027 0.000 0.267 89 G C 0.059 174.957 174.900 -0.004 0.000 0.975 89 G CA 1.111 46.222 45.100 0.018 0.000 0.644 89 G HN 0.692 nan 8.290 nan 0.000 0.537 90 K N 0.348 120.738 120.400 -0.016 0.000 2.156 90 K HA 0.632 4.969 4.320 0.027 0.000 0.254 90 K C 0.203 176.735 176.600 -0.113 0.000 0.950 90 K CA -0.781 55.473 56.287 -0.056 0.000 0.849 90 K CB 1.673 34.140 32.500 -0.055 0.000 1.100 90 K HN -0.019 nan 8.250 nan 0.000 0.434 91 V N 5.585 125.418 119.914 -0.136 0.000 2.555 91 V HA 0.184 4.320 4.120 0.027 0.000 0.286 91 V C 0.155 176.049 176.094 -0.334 0.000 1.044 91 V CA 0.067 62.247 62.300 -0.200 0.000 1.026 91 V CB 1.080 32.819 31.823 -0.141 0.000 0.981 91 V HN 0.765 nan 8.190 nan 0.000 0.480 92 M N 5.269 124.521 119.600 -0.580 0.000 2.644 92 M HA 0.626 5.122 4.480 0.027 0.000 0.304 92 M C -0.764 174.957 176.300 -0.965 0.000 1.215 92 M CA -0.770 53.963 55.300 -0.944 0.000 0.871 92 M CB 2.243 33.798 32.600 -1.740 0.000 1.740 92 M HN 0.562 nan 8.290 nan 0.000 0.464 93 K N 1.232 121.149 120.400 -0.805 0.000 2.557 93 K HA 0.472 4.808 4.320 0.027 0.000 0.261 93 K C -2.194 174.268 176.600 -0.229 0.000 0.932 93 K CA -0.402 55.633 56.287 -0.420 0.000 0.829 93 K CB 2.327 34.690 32.500 -0.228 0.000 1.358 93 K HN 0.635 nan 8.250 nan 0.000 0.430 94 D N 1.314 121.686 120.400 -0.046 0.000 2.671 94 D HA 0.377 5.033 4.640 0.027 0.000 0.232 94 D C -1.410 174.658 176.300 -0.386 0.000 1.114 94 D CA -0.217 53.650 54.000 -0.221 0.000 0.858 94 D CB 1.908 42.521 40.800 -0.312 0.000 1.544 94 D HN 0.352 nan 8.370 nan 0.000 0.471 95 D N 1.179 121.332 120.400 -0.411 0.000 2.278 95 D HA 0.310 4.967 4.640 0.027 0.000 0.245 95 D C -0.602 175.455 176.300 -0.405 0.000 1.052 95 D CA -0.185 53.638 54.000 -0.295 0.000 0.834 95 D CB 1.216 41.948 40.800 -0.112 0.000 1.194 95 D HN 0.228 nan 8.370 nan 0.000 0.481 96 Y N -0.210 120.124 120.300 0.056 0.000 2.485 96 Y HA 0.395 4.961 4.550 0.027 0.000 0.345 96 Y C 0.255 176.162 175.900 0.011 0.000 0.998 96 Y CA -1.154 56.966 58.100 0.033 0.000 1.059 96 Y CB 1.572 40.049 38.460 0.028 0.000 1.234 96 Y HN -0.002 nan 8.280 nan 0.000 0.461 97 V N 3.626 123.633 119.914 0.155 0.000 2.333 97 V HA 0.333 4.470 4.120 0.027 0.000 0.274 97 V C -0.561 175.532 176.094 -0.000 0.000 1.028 97 V CA -0.784 61.518 62.300 0.003 0.000 0.851 97 V CB 0.914 32.708 31.823 -0.049 0.000 1.000 97 V HN 0.550 nan 8.190 nan 0.000 0.456 98 V N 5.421 125.301 119.914 -0.056 0.000 2.275 98 V HA 0.324 4.460 4.120 0.027 0.000 0.272 98 V C -0.100 175.944 176.094 -0.082 0.000 1.028 98 V CA -0.737 61.554 62.300 -0.014 0.000 0.810 98 V CB 0.335 32.173 31.823 0.024 0.000 1.043 98 V HN 0.880 nan 8.190 nan 0.000 0.453 99 H N 2.387 121.442 119.070 -0.025 0.000 2.764 99 H HA 0.483 5.056 4.556 0.028 0.000 0.341 99 H C 0.849 176.177 175.328 -0.001 0.000 1.072 99 H CA 0.408 56.439 56.048 -0.029 0.000 1.444 99 H CB 0.837 30.575 29.762 -0.040 0.000 1.458 99 H HN 0.749 nan 8.280 nan 0.000 0.572 100 T N -0.508 114.121 114.554 0.126 0.000 2.940 100 T HA 0.555 4.921 4.350 0.027 0.000 0.288 100 T C 0.383 175.121 174.700 0.065 0.000 1.045 100 T CA -1.060 61.091 62.100 0.086 0.000 1.018 100 T CB 2.104 71.029 68.868 0.094 0.000 1.151 100 T HN 0.482 nan 8.240 nan 0.000 0.529 101 S N -0.686 115.026 115.700 0.021 0.000 2.623 101 S HA 0.789 5.275 4.470 0.027 0.000 0.287 101 S C 0.116 174.689 174.600 -0.046 0.000 1.123 101 S CA -0.367 57.825 58.200 -0.012 0.000 1.016 101 S CB 0.243 63.424 63.200 -0.032 0.000 1.233 101 S HN 1.169 nan 8.310 nan 0.000 0.512 102 A N 0.702 123.469 122.820 -0.089 0.000 2.279 102 A HA 0.638 4.974 4.320 0.027 0.000 0.303 102 A C -0.314 177.119 177.584 -0.252 0.000 1.108 102 A CA -0.575 51.368 52.037 -0.158 0.000 0.830 102 A CB -0.043 18.867 19.000 -0.150 0.000 1.106 102 A HN 0.733 nan 8.150 nan 0.000 0.493 103 I N 1.420 121.741 120.570 -0.415 0.000 2.441 103 I HA 0.277 4.463 4.170 0.027 0.000 0.287 103 I C -0.698 175.044 176.117 -0.626 0.000 1.049 103 I CA -0.176 60.662 61.300 -0.770 0.000 1.381 103 I CB 1.307 38.638 38.000 -1.116 0.000 1.409 103 I HN 0.235 nan 8.210 nan 0.000 0.523 104 V N 5.689 125.290 119.914 -0.521 0.000 2.487 104 V HA 0.269 4.406 4.120 0.027 0.000 0.298 104 V C -0.087 175.946 176.094 -0.103 0.000 1.028 104 V CA -0.830 61.322 62.300 -0.247 0.000 0.860 104 V CB 1.828 33.581 31.823 -0.118 0.000 0.991 104 V HN 0.648 nan 8.190 nan 0.000 0.427 105 N N 3.985 122.655 118.700 -0.050 0.000 2.420 105 N HA 0.226 4.982 4.740 0.027 0.000 0.249 105 N C 0.531 176.081 175.510 0.067 0.000 1.033 105 N CA -0.131 53.002 53.050 0.137 0.000 0.944 105 N CB 0.732 39.356 38.487 0.228 0.000 1.113 105 N HN 0.578 nan 8.380 nan 0.000 0.502 106 N N 2.797 121.518 118.700 0.035 0.000 2.383 106 N HA -0.031 4.726 4.740 0.027 0.000 0.192 106 N C -0.763 174.419 175.510 -0.546 0.000 1.141 106 N CA 0.446 53.336 53.050 -0.266 0.000 0.851 106 N CB 0.366 38.612 38.487 -0.402 0.000 0.976 106 N HN 0.529 nan 8.380 nan 0.000 0.465 107 Y N 0.541 120.904 120.300 0.104 0.000 2.705 107 Y HA 0.448 5.015 4.550 0.027 0.000 0.355 107 Y C -0.078 175.877 175.900 0.092 0.000 1.039 107 Y CA -0.383 57.778 58.100 0.102 0.000 1.233 107 Y CB 0.580 39.108 38.460 0.114 0.000 1.103 107 Y HN -0.260 nan 8.280 nan 0.000 0.624 108 M N 2.644 122.322 119.600 0.130 0.000 2.530 108 M HA 0.486 4.982 4.480 0.027 0.000 0.307 108 M C -1.360 174.990 176.300 0.083 0.000 1.161 108 M CA -0.554 54.807 55.300 0.101 0.000 0.903 108 M CB 2.652 35.287 32.600 0.057 0.000 1.711 108 M HN 0.598 nan 8.290 nan 0.000 0.451 109 D N -0.450 119.999 120.400 0.082 0.000 2.825 109 D HA 0.203 4.859 4.640 0.027 0.000 0.327 109 D C 0.041 176.374 176.300 0.056 0.000 1.277 109 D CA -0.722 53.318 54.000 0.066 0.000 0.950 109 D CB 0.189 41.036 40.800 0.078 0.000 1.438 109 D HN 0.581 nan 8.370 nan 0.000 0.526 110 N N -0.031 118.697 118.700 0.048 0.000 2.585 110 N HA -0.162 4.595 4.740 0.027 0.000 0.188 110 N C 0.929 176.468 175.510 0.048 0.000 1.102 110 N CA 0.559 53.633 53.050 0.040 0.000 0.920 110 N CB -0.110 38.396 38.487 0.032 0.000 0.963 110 N HN 0.339 nan 8.380 nan 0.000 0.447 111 R N 0.251 120.790 120.500 0.065 0.000 2.240 111 R HA 0.167 4.524 4.340 0.027 0.000 0.203 111 R C 0.284 176.625 176.300 0.069 0.000 1.011 111 R CA -0.009 56.138 56.100 0.079 0.000 1.007 111 R CB 0.175 30.548 30.300 0.121 0.000 0.911 111 R HN 0.045 nan 8.270 nan 0.000 0.468 112 S N 1.054 116.791 115.700 0.061 0.000 2.525 112 S HA 0.044 4.531 4.470 0.027 0.000 0.285 112 S C 1.404 176.020 174.600 0.028 0.000 1.283 112 S CA -0.160 58.066 58.200 0.043 0.000 1.072 112 S CB 0.569 63.795 63.200 0.044 0.000 0.867 112 S HN 0.139 nan 8.310 nan 0.000 0.492 113 I N 2.263 122.843 120.570 0.017 0.000 2.193 113 I HA -0.081 4.105 4.170 0.027 0.000 0.240 113 I C 1.330 177.449 176.117 0.004 0.000 1.084 113 I CA 0.640 61.947 61.300 0.011 0.000 1.365 113 I CB -0.121 37.883 38.000 0.007 0.000 1.064 113 I HN 0.673 nan 8.210 nan 0.000 0.410 114 S N -0.958 114.741 115.700 -0.002 0.000 2.790 114 S HA 0.152 4.638 4.470 0.027 0.000 0.292 114 S C 0.264 174.863 174.600 -0.002 0.000 1.197 114 S CA -0.297 57.898 58.200 -0.008 0.000 0.851 114 S CB 1.049 64.237 63.200 -0.019 0.000 1.217 114 S HN 0.293 nan 8.310 nan 0.000 0.526 115 D N 0.381 120.775 120.400 -0.010 0.000 2.149 115 D HA 0.026 4.683 4.640 0.027 0.000 0.201 115 D C 0.723 177.066 176.300 0.071 0.000 0.972 115 D CA 0.850 54.859 54.000 0.015 0.000 0.835 115 D CB -0.306 40.477 40.800 -0.028 0.000 0.966 115 D HN 0.518 nan 8.370 nan 0.000 0.476 116 L N 0.116 121.350 121.223 0.018 0.000 2.313 116 L HA 0.346 4.703 4.340 0.027 0.000 0.268 116 L C 0.286 177.150 176.870 -0.011 0.000 1.010 116 L CA -1.048 53.852 54.840 0.100 0.000 0.814 116 L CB 1.658 43.663 42.059 -0.089 0.000 1.304 116 L HN -0.179 nan 8.230 nan 0.000 0.441 117 Q N 1.697 121.456 119.800 -0.068 0.000 2.286 117 Q HA 0.198 4.554 4.340 0.027 0.000 0.257 117 Q C -0.934 175.106 176.000 0.067 0.000 0.941 117 Q CA -0.595 55.136 55.803 -0.121 0.000 0.912 117 Q CB 1.360 29.915 28.738 -0.306 0.000 1.192 117 Q HN 0.339 nan 8.270 nan 0.000 0.410 118 Q N 1.627 121.463 119.800 0.059 0.000 2.259 118 Q HA 0.268 4.625 4.340 0.027 0.000 0.246 118 Q C 0.000 176.079 176.000 0.132 0.000 0.920 118 Q CA -0.050 55.805 55.803 0.087 0.000 0.895 118 Q CB 1.415 30.183 28.738 0.051 0.000 1.220 118 Q HN 0.685 nan 8.270 nan 0.000 0.439 119 T N -1.225 113.422 114.554 0.155 0.000 2.885 119 T HA 0.722 5.089 4.350 0.027 0.000 0.285 119 T C -0.419 174.354 174.700 0.122 0.000 1.019 119 T CA -0.955 61.245 62.100 0.167 0.000 1.010 119 T CB 1.586 70.593 68.868 0.231 0.000 1.022 119 T HN 0.370 nan 8.240 nan 0.000 0.466 120 K N 1.985 122.449 120.400 0.107 0.000 2.637 120 K HA 0.485 4.822 4.320 0.027 0.000 0.248 120 K C -1.175 175.477 176.600 0.087 0.000 0.971 120 K CA -0.769 55.570 56.287 0.086 0.000 0.858 120 K CB 2.305 34.846 32.500 0.068 0.000 1.170 120 K HN 0.503 nan 8.250 nan 0.000 0.443 121 V N 5.358 125.327 119.914 0.093 0.000 2.508 121 V HA 0.122 4.258 4.120 0.027 0.000 0.281 121 V C 1.172 177.310 176.094 0.074 0.000 1.041 121 V CA 0.238 62.593 62.300 0.093 0.000 1.016 121 V CB 0.573 32.459 31.823 0.105 0.000 0.984 121 V HN 0.769 nan 8.190 nan 0.000 0.478 122 I N 2.771 123.382 120.570 0.068 0.000 2.947 122 I HA 0.225 4.412 4.170 0.027 0.000 0.263 122 I C 0.830 176.979 176.117 0.053 0.000 1.130 122 I CA 0.429 61.763 61.300 0.056 0.000 1.448 122 I CB 0.391 38.423 38.000 0.052 0.000 1.222 122 I HN 0.526 nan 8.210 nan 0.000 0.453 123 K N 0.702 121.135 120.400 0.055 0.000 2.525 123 K HA 0.548 4.884 4.320 0.027 0.000 0.254 123 K C -1.688 174.947 176.600 0.058 0.000 0.934 123 K CA -0.326 55.989 56.287 0.046 0.000 0.802 123 K CB 2.175 34.689 32.500 0.024 0.000 1.295 123 K HN -0.197 nan 8.250 nan 0.000 0.433 124 V N 3.512 123.466 119.914 0.068 0.000 2.439 124 V HA 0.562 4.699 4.120 0.027 0.000 0.277 124 V C -0.172 175.977 176.094 0.093 0.000 1.008 124 V CA -0.874 61.486 62.300 0.099 0.000 0.846 124 V CB 1.119 33.027 31.823 0.142 0.000 1.031 124 V HN 0.968 nan 8.190 nan 0.000 0.441 125 A N 6.547 129.393 122.820 0.044 0.000 2.466 125 A HA 0.635 4.971 4.320 0.027 0.000 0.238 125 A C -2.295 175.412 177.584 0.205 0.000 1.074 125 A CA -0.893 51.186 52.037 0.070 0.000 0.774 125 A CB -0.172 18.802 19.000 -0.043 0.000 1.015 125 A HN 0.592 nan 8.150 nan 0.000 0.498 126 P HA 0.225 nan 4.420 nan 0.000 0.265 126 P C 0.960 178.426 177.300 0.277 0.000 1.187 126 P CA 1.923 65.134 63.100 0.186 0.000 0.766 126 P CB 0.477 32.254 31.700 0.129 0.000 0.820 127 G N 1.074 109.987 108.800 0.189 0.000 2.157 127 G HA2 -0.289 3.688 3.960 0.027 0.000 0.248 127 G HA3 -0.289 3.688 3.960 0.027 0.000 0.248 127 G C 0.330 175.181 174.900 -0.082 0.000 0.979 127 G CA -0.231 44.911 45.100 0.070 0.000 0.650 127 G HN 0.486 nan 8.290 nan 0.000 0.529 128 F N 0.083 120.072 119.950 0.065 0.000 2.825 128 F HA 0.354 4.892 4.527 0.019 0.000 0.322 128 F C 1.630 177.482 175.800 0.087 0.000 1.127 128 F CA 0.074 58.122 58.000 0.079 0.000 1.164 128 F CB 0.789 39.856 39.000 0.110 0.000 1.101 128 F HN 0.128 nan 8.300 nan 0.000 0.529 129 E N 0.420 120.739 120.200 0.197 0.000 2.274 129 E HA -0.165 4.201 4.350 0.027 0.000 0.194 129 E C 1.621 178.287 176.600 0.111 0.000 0.996 129 E CA 1.269 57.762 56.400 0.156 0.000 0.840 129 E CB -0.131 29.644 29.700 0.124 0.000 0.772 129 E HN 0.373 nan 8.360 nan 0.000 0.491 130 D N -0.088 120.349 120.400 0.061 0.000 2.340 130 D HA -0.071 4.585 4.640 0.027 0.000 0.220 130 D C 0.236 176.522 176.300 -0.023 0.000 1.039 130 D CA 0.037 54.050 54.000 0.022 0.000 0.866 130 D CB 0.097 40.892 40.800 -0.007 0.000 0.913 130 D HN -0.155 nan 8.370 nan 0.000 0.523 131 R N 0.653 121.137 120.500 -0.027 0.000 2.491 131 R HA 0.398 4.754 4.340 0.027 0.000 0.283 131 R C 0.077 176.161 176.300 -0.360 0.000 1.072 131 R CA -0.189 55.785 56.100 -0.211 0.000 1.048 131 R CB 0.785 31.006 30.300 -0.132 0.000 0.983 131 R HN 0.227 nan 8.270 nan 0.000 0.450 132 L N 3.472 124.363 121.223 -0.553 0.000 2.362 132 L HA 0.497 4.854 4.340 0.027 0.000 0.271 132 L C -1.001 175.431 176.870 -0.731 0.000 1.002 132 L CA -0.967 53.604 54.840 -0.449 0.000 0.818 132 L CB 1.462 43.432 42.059 -0.149 0.000 1.298 132 L HN 0.444 nan 8.230 nan 0.000 0.420 133 Y N 2.363 122.629 120.300 -0.056 0.000 2.346 133 Y HA 0.419 4.985 4.550 0.025 0.000 0.332 133 Y C -0.359 175.430 175.900 -0.185 0.000 0.985 133 Y CA -0.540 57.485 58.100 -0.126 0.000 1.112 133 Y CB 1.958 40.395 38.460 -0.039 0.000 1.170 133 Y HN 0.369 nan 8.280 nan 0.000 0.447 134 L N 4.602 125.760 121.223 -0.108 0.000 2.281 134 L HA 0.633 4.990 4.340 0.027 0.000 0.285 134 L C -1.094 175.597 176.870 -0.298 0.000 1.074 134 L CA -0.675 54.045 54.840 -0.201 0.000 0.817 134 L CB 0.422 42.332 42.059 -0.248 0.000 1.168 134 L HN 0.480 nan 8.230 nan 0.000 0.434 135 V N 5.376 124.976 119.914 -0.522 0.000 2.350 135 V HA 0.184 4.321 4.120 0.027 0.000 0.276 135 V C 0.259 176.109 176.094 -0.407 0.000 1.028 135 V CA -0.552 61.353 62.300 -0.659 0.000 0.860 135 V CB 1.251 32.457 31.823 -1.029 0.000 0.990 135 V HN 0.789 nan 8.190 nan 0.000 0.453 136 N N 3.529 122.076 118.700 -0.256 0.000 2.767 136 N HA 0.252 5.009 4.740 0.027 0.000 0.238 136 N C -0.292 175.214 175.510 -0.006 0.000 1.083 136 N CA -0.023 52.984 53.050 -0.071 0.000 0.964 136 N CB 0.626 39.171 38.487 0.097 0.000 1.252 136 N HN 0.740 nan 8.380 nan 0.000 0.512 137 T N 1.409 115.901 114.554 -0.103 0.000 2.773 137 T HA 0.484 4.850 4.350 0.027 0.000 0.278 137 T C -1.457 172.950 174.700 -0.488 0.000 1.011 137 T CA -0.261 61.840 62.100 0.001 0.000 1.014 137 T CB 1.127 70.226 68.868 0.384 0.000 1.293 137 T HN 0.564 nan 8.240 nan 0.000 0.554 138 H N -0.861 118.214 119.070 0.008 0.000 2.990 138 H HA 0.667 5.240 4.556 0.028 0.000 0.343 138 H C -1.035 174.138 175.328 -0.258 0.000 1.270 138 H CA -0.596 55.344 56.048 -0.180 0.000 1.118 138 H CB 2.069 31.563 29.762 -0.448 0.000 1.861 138 H HN 0.610 nan 8.280 nan 0.000 0.544 139 T N 1.100 115.557 114.554 -0.163 0.000 2.952 139 T HA 0.430 4.796 4.350 0.027 0.000 0.305 139 T C -1.252 173.340 174.700 -0.180 0.000 1.064 139 T CA -0.708 61.262 62.100 -0.217 0.000 1.008 139 T CB 0.240 69.125 68.868 0.028 0.000 1.078 139 T HN 0.251 nan 8.240 nan 0.000 0.459 140 F N 3.448 123.357 119.950 -0.069 0.000 2.563 140 F HA 0.323 4.867 4.527 0.028 0.000 0.363 140 F C 1.783 177.572 175.800 -0.018 0.000 1.123 140 F CA -0.419 57.536 58.000 -0.074 0.000 1.307 140 F CB 0.380 39.357 39.000 -0.038 0.000 1.115 140 F HN 0.589 nan 8.300 nan 0.000 0.592 141 T N -0.724 113.936 114.554 0.178 0.000 2.918 141 T HA 0.580 4.946 4.350 0.027 0.000 0.283 141 T C 1.054 175.857 174.700 0.173 0.000 1.001 141 T CA -0.394 61.820 62.100 0.189 0.000 1.041 141 T CB 1.528 70.474 68.868 0.131 0.000 1.028 141 T HN 0.654 nan 8.240 nan 0.000 0.511 142 A N 0.561 123.492 122.820 0.185 0.000 1.908 142 A HA -0.109 4.227 4.320 0.027 0.000 0.218 142 A C 2.292 179.917 177.584 0.068 0.000 1.181 142 A CA 1.841 53.947 52.037 0.116 0.000 0.627 142 A CB -0.987 18.077 19.000 0.106 0.000 0.818 142 A HN 0.923 nan 8.150 nan 0.000 0.445 143 Q N -1.830 118.011 119.800 0.069 0.000 2.402 143 Q HA 0.347 4.704 4.340 0.027 0.000 0.206 143 Q C 1.033 177.038 176.000 0.009 0.000 0.919 143 Q CA 0.598 56.422 55.803 0.036 0.000 0.923 143 Q CB 0.025 28.787 28.738 0.041 0.000 1.048 143 Q HN 0.842 nan 8.270 nan 0.000 0.515 144 G N 0.320 109.124 108.800 0.007 0.000 2.645 144 G HA2 -0.277 3.700 3.960 0.027 0.000 0.246 144 G HA3 -0.277 3.700 3.960 0.027 0.000 0.246 144 G C -0.545 174.339 174.900 -0.027 0.000 1.322 144 G CA -0.201 44.878 45.100 -0.035 0.000 0.898 144 G HN 0.281 nan 8.290 nan 0.000 0.573 145 S N 1.912 117.581 115.700 -0.051 0.000 2.515 145 S HA 0.352 4.838 4.470 0.027 0.000 0.285 145 S C 1.057 175.616 174.600 -0.068 0.000 1.265 145 S CA 0.855 59.017 58.200 -0.064 0.000 1.079 145 S CB 0.806 63.952 63.200 -0.089 0.000 0.877 145 S HN 0.851 nan 8.310 nan 0.000 0.493 146 D N 2.227 122.589 120.400 -0.064 0.000 2.474 146 D HA 0.155 4.812 4.640 0.027 0.000 0.213 146 D C 0.040 176.302 176.300 -0.062 0.000 1.120 146 D CA 0.057 54.028 54.000 -0.048 0.000 0.836 146 D CB 0.071 40.858 40.800 -0.021 0.000 1.019 146 D HN 0.382 nan 8.370 nan 0.000 0.507 147 L N 0.271 121.428 121.223 -0.111 0.000 2.388 147 L HA 0.499 4.856 4.340 0.027 0.000 0.264 147 L C -0.904 175.855 176.870 -0.185 0.000 0.998 147 L CA -0.877 53.892 54.840 -0.118 0.000 0.817 147 L CB 2.563 44.536 42.059 -0.143 0.000 1.338 147 L HN -0.031 nan 8.230 nan 0.000 0.414 148 H N 0.237 119.240 119.070 -0.113 0.000 2.717 148 H HA 0.315 4.888 4.556 0.028 0.000 0.366 148 H C -1.387 173.898 175.328 -0.072 0.000 1.132 148 H CA -0.998 55.000 56.048 -0.083 0.000 1.180 148 H CB 1.838 31.612 29.762 0.021 0.000 1.678 148 H HN 0.480 nan 8.280 nan 0.000 0.537 149 W N 2.457 123.920 121.300 0.272 0.000 2.181 149 W HA 0.059 4.736 4.660 0.027 0.000 0.335 149 W C 1.137 177.739 176.519 0.138 0.000 1.310 149 W CA -0.034 57.418 57.345 0.179 0.000 1.226 149 W CB 0.360 29.906 29.460 0.143 0.000 1.155 149 W HN 0.397 nan 8.180 nan 0.000 0.565 150 H N 1.987 121.264 119.070 0.346 0.000 2.646 150 H HA 0.298 4.870 4.556 0.027 0.000 0.325 150 H C 0.327 175.745 175.328 0.151 0.000 1.075 150 H CA 0.404 56.565 56.048 0.187 0.000 1.421 150 H CB 0.668 30.518 29.762 0.146 0.000 1.461 150 H HN 0.621 nan 8.280 nan 0.000 0.525 151 G N 2.952 111.753 108.800 0.002 0.000 2.753 151 G HA2 0.185 4.161 3.960 0.027 0.000 0.285 151 G HA3 0.185 4.161 3.960 0.027 0.000 0.285 151 G C -0.718 174.265 174.900 0.138 0.000 1.344 151 G CA -0.649 44.502 45.100 0.085 0.000 1.050 151 G HN 0.674 nan 8.290 nan 0.000 0.532 152 E N -0.122 120.151 120.200 0.121 0.000 2.227 152 E HA 0.261 4.627 4.350 0.027 0.000 0.282 152 E C -0.010 176.658 176.600 0.114 0.000 1.015 152 E CA -0.505 55.976 56.400 0.136 0.000 0.823 152 E CB 0.816 30.605 29.700 0.148 0.000 1.081 152 E HN 0.327 nan 8.360 nan 0.000 0.396 153 K N 3.090 123.557 120.400 0.112 0.000 2.382 153 K HA -0.037 4.300 4.320 0.027 0.000 0.275 153 K C -0.344 176.311 176.600 0.092 0.000 1.009 153 K CA -0.266 56.074 56.287 0.088 0.000 0.970 153 K CB 0.605 33.156 32.500 0.084 0.000 0.934 153 K HN 0.427 nan 8.250 nan 0.000 0.479 154 D N 2.469 122.920 120.400 0.084 0.000 2.256 154 D HA 0.007 4.664 4.640 0.027 0.000 0.250 154 D C 0.761 177.098 176.300 0.061 0.000 1.093 154 D CA -0.139 53.912 54.000 0.086 0.000 0.882 154 D CB 1.247 42.094 40.800 0.078 0.000 1.185 154 D HN 0.597 nan 8.370 nan 0.000 0.437 155 K N 2.642 123.077 120.400 0.058 0.000 2.283 155 K HA -0.175 4.162 4.320 0.027 0.000 0.202 155 K C 1.033 177.652 176.600 0.033 0.000 1.048 155 K CA 0.782 57.094 56.287 0.043 0.000 0.948 155 K CB 0.008 32.531 32.500 0.039 0.000 0.742 155 K HN 0.121 nan 8.250 nan 0.000 0.458 156 N N 1.149 119.868 118.700 0.031 0.000 2.467 156 N HA 0.052 4.809 4.740 0.027 0.000 0.184 156 N C -0.187 175.332 175.510 0.016 0.000 1.106 156 N CA 0.230 53.291 53.050 0.019 0.000 0.892 156 N CB 0.211 38.706 38.487 0.013 0.000 0.969 156 N HN 0.403 nan 8.380 nan 0.000 0.454 157 A N -0.651 122.182 122.820 0.023 0.000 2.313 157 A HA 0.605 4.942 4.320 0.027 0.000 0.261 157 A C 0.846 178.442 177.584 0.020 0.000 1.090 157 A CA -0.187 51.861 52.037 0.020 0.000 0.807 157 A CB -0.178 18.838 19.000 0.027 0.000 1.055 157 A HN 0.257 nan 8.150 nan 0.000 0.492 158 G N -0.499 108.311 108.800 0.017 0.000 2.491 158 G HA2 0.350 4.327 3.960 0.027 0.000 0.238 158 G HA3 0.350 4.327 3.960 0.027 0.000 0.238 158 G C 0.778 175.691 174.900 0.022 0.000 1.277 158 G CA -0.246 44.864 45.100 0.017 0.000 0.851 158 G HN 0.639 nan 8.290 nan 0.000 0.573 159 I N 0.873 121.455 120.570 0.020 0.000 2.179 159 I HA -0.180 4.007 4.170 0.027 0.000 0.242 159 I C 2.369 178.501 176.117 0.025 0.000 1.088 159 I CA 1.102 62.415 61.300 0.022 0.000 1.357 159 I CB -0.139 37.873 38.000 0.019 0.000 1.051 159 I HN 0.400 nan 8.210 nan 0.000 0.409 160 L N -0.056 121.181 121.223 0.023 0.000 2.478 160 L HA -0.023 4.334 4.340 0.027 0.000 0.223 160 L C 0.068 176.956 176.870 0.029 0.000 1.140 160 L CA 0.075 54.930 54.840 0.025 0.000 0.842 160 L CB -0.718 41.354 42.059 0.021 0.000 0.953 160 L HN 0.166 nan 8.230 nan 0.000 0.452 161 D N 1.334 121.751 120.400 0.029 0.000 2.414 161 D HA 0.257 4.913 4.640 0.027 0.000 0.242 161 D C 0.444 176.768 176.300 0.041 0.000 1.129 161 D CA 0.191 54.209 54.000 0.030 0.000 0.885 161 D CB 1.049 41.863 40.800 0.024 0.000 1.198 161 D HN 0.084 nan 8.370 nan 0.000 0.437 162 A N 1.714 124.560 122.820 0.043 0.000 2.386 162 A HA 0.534 4.870 4.320 0.027 0.000 0.246 162 A C 0.979 178.590 177.584 0.045 0.000 1.089 162 A CA 0.076 52.151 52.037 0.063 0.000 0.790 162 A CB 0.105 19.144 19.000 0.064 0.000 1.042 162 A HN 0.508 nan 8.150 nan 0.000 0.497 163 G N 0.262 109.105 108.800 0.072 0.000 2.606 163 G HA2 0.486 4.462 3.960 0.027 0.000 0.252 163 G HA3 0.486 4.462 3.960 0.027 0.000 0.252 163 G C -2.048 172.725 174.900 -0.211 0.000 1.206 163 G CA -0.705 44.372 45.100 -0.038 0.000 0.861 163 G HN 0.687 nan 8.290 nan 0.000 0.561 164 P HA 0.500 nan 4.420 nan 0.000 0.279 164 P C -0.282 176.845 177.300 -0.287 0.000 1.276 164 P CA -0.311 62.681 63.100 -0.180 0.000 0.801 164 P CB 1.352 33.017 31.700 -0.058 0.000 1.127 165 A N -0.228 122.439 122.820 -0.256 0.000 2.242 165 A HA 0.690 5.026 4.320 0.027 0.000 0.304 165 A C 0.136 177.666 177.584 -0.090 0.000 1.100 165 A CA -0.186 51.676 52.037 -0.292 0.000 0.860 165 A CB 0.328 18.793 19.000 -0.892 0.000 1.168 165 A HN 0.621 nan 8.150 nan 0.000 0.503 166 T N -2.157 112.431 114.554 0.058 0.000 2.792 166 T HA 0.605 4.971 4.350 0.027 0.000 0.303 166 T C 0.298 175.174 174.700 0.293 0.000 1.310 166 T CA 1.164 63.357 62.100 0.155 0.000 1.007 166 T CB 0.718 69.655 68.868 0.115 0.000 1.335 166 T HN 2.702 nan 8.240 nan 0.000 0.504 167 G N 1.302 110.251 108.800 0.248 0.000 2.575 167 G HA2 0.229 4.206 3.960 0.027 0.000 0.267 167 G HA3 0.229 4.206 3.960 0.027 0.000 0.267 167 G C 0.291 175.419 174.900 0.381 0.000 1.264 167 G CA 0.142 45.434 45.100 0.319 0.000 0.935 167 G HN 1.849 nan 8.290 nan 0.000 0.568 168 A N -2.178 120.907 122.820 0.442 0.000 2.843 168 A HA 0.625 4.961 4.320 0.027 0.000 0.248 168 A C 1.261 179.006 177.584 0.268 0.000 0.904 168 A CA 0.997 53.212 52.037 0.297 0.000 1.091 168 A CB 0.309 19.398 19.000 0.149 0.000 1.208 168 A HN 1.581 nan 8.150 nan 0.000 0.476 169 L N 0.536 121.840 121.223 0.135 0.000 2.131 169 L HA 0.059 4.415 4.340 0.027 0.000 0.210 169 L C -0.979 175.861 176.870 -0.050 0.000 1.092 169 L CA 2.248 56.998 54.840 -0.149 0.000 0.759 169 L CB -0.755 40.880 42.059 -0.707 0.000 0.903 169 L HN 0.240 nan 8.230 nan 0.000 0.435 170 P HA -0.201 nan 4.420 nan 0.000 0.226 170 P C 0.401 177.764 177.300 0.105 0.000 1.146 170 P CA 0.853 63.923 63.100 -0.051 0.000 0.773 170 P CB -0.272 31.343 31.700 -0.141 0.000 0.772 171 F N 1.346 121.325 119.950 0.048 0.000 2.677 171 F HA 0.174 4.717 4.527 0.027 0.000 0.358 171 F C 0.113 176.022 175.800 0.183 0.000 1.266 171 F CA -0.047 58.025 58.000 0.120 0.000 1.262 171 F CB -0.806 38.245 39.000 0.084 0.000 1.684 171 F HN -0.194 nan 8.300 nan 0.000 0.671 172 D N 4.285 124.694 120.400 0.015 0.000 2.990 172 D HA 0.527 5.184 4.640 0.027 0.000 0.227 172 D C -1.455 174.759 176.300 -0.144 0.000 1.249 172 D CA -0.371 53.639 54.000 0.017 0.000 0.891 172 D CB 1.450 42.292 40.800 0.071 0.000 1.647 172 D HN 0.349 nan 8.370 nan 0.000 0.530 173 I N 1.630 121.999 120.570 -0.334 0.000 2.882 173 I HA 0.621 4.807 4.170 0.027 0.000 0.298 173 I C -1.160 174.385 176.117 -0.954 0.000 1.462 173 I CA -0.759 60.215 61.300 -0.544 0.000 1.000 173 I CB 1.850 39.376 38.000 -0.790 0.000 1.340 173 I HN 0.573 nan 8.210 nan 0.000 0.462 174 A N 7.392 129.639 122.820 -0.954 0.000 2.425 174 A HA 0.600 4.937 4.320 0.027 0.000 0.249 174 A C -2.574 174.639 177.584 -0.617 0.000 1.084 174 A CA -0.935 50.375 52.037 -1.212 0.000 0.781 174 A CB -0.396 17.899 19.000 -1.175 0.000 1.019 174 A HN 0.355 nan 8.150 nan 0.000 0.490 175 P HA 0.364 nan 4.420 nan 0.000 0.277 175 P C -1.021 176.168 177.300 -0.186 0.000 1.240 175 P CA -0.009 62.903 63.100 -0.313 0.000 0.798 175 P CB 0.598 32.135 31.700 -0.272 0.000 0.979 176 F N 0.992 120.739 119.950 -0.337 0.000 2.902 176 F HA 0.315 4.858 4.527 0.027 0.000 0.368 176 F C -1.043 174.697 175.800 -0.099 0.000 1.202 176 F CA -0.032 57.896 58.000 -0.120 0.000 1.109 176 F CB 1.031 40.081 39.000 0.083 0.000 1.418 176 F HN 0.066 nan 8.300 nan 0.000 0.527 177 T N 6.719 121.024 114.554 -0.416 0.000 2.847 177 T HA 0.627 4.994 4.350 0.027 0.000 0.291 177 T C -1.004 173.620 174.700 -0.126 0.000 0.998 177 T CA -0.419 61.529 62.100 -0.254 0.000 0.967 177 T CB 0.759 69.398 68.868 -0.382 0.000 0.954 177 T HN 0.441 nan 8.240 nan 0.000 0.441 178 F N 0.807 120.748 119.950 -0.014 0.000 2.686 178 F HA 0.818 5.361 4.527 0.026 0.000 0.311 178 F C -1.934 173.971 175.800 0.174 0.000 1.128 178 F CA -1.679 56.397 58.000 0.127 0.000 0.946 178 F CB 1.118 40.147 39.000 0.049 0.000 1.336 178 F HN 0.301 nan 8.300 nan 0.000 0.457 179 I N 2.682 123.467 120.570 0.359 0.000 2.441 179 I HA 0.600 4.787 4.170 0.027 0.000 0.295 179 I C -1.072 175.181 176.117 0.226 0.000 0.994 179 I CA -1.343 60.059 61.300 0.169 0.000 1.144 179 I CB 1.935 40.072 38.000 0.229 0.000 1.314 179 I HN 0.631 nan 8.210 nan 0.000 0.445 180 V N 5.830 125.836 119.914 0.153 0.000 2.604 180 V HA 0.432 4.569 4.120 0.027 0.000 0.305 180 V C -0.897 175.328 176.094 0.219 0.000 1.043 180 V CA -0.390 62.054 62.300 0.239 0.000 0.888 180 V CB 2.139 34.138 31.823 0.294 0.000 0.995 180 V HN 0.877 nan 8.190 nan 0.000 0.429 181 D N 2.756 123.276 120.400 0.200 0.000 2.478 181 D HA 0.236 4.892 4.640 0.027 0.000 0.263 181 D C 1.042 177.478 176.300 0.228 0.000 1.153 181 D CA 0.359 54.462 54.000 0.171 0.000 1.038 181 D CB 0.971 41.843 40.800 0.121 0.000 1.120 181 D HN 0.593 nan 8.370 nan 0.000 0.564 182 T N -3.346 111.335 114.554 0.211 0.000 3.163 182 T HA -0.020 4.346 4.350 0.027 0.000 0.260 182 T C 0.709 175.518 174.700 0.181 0.000 1.156 182 T CA 0.328 62.562 62.100 0.224 0.000 1.072 182 T CB -0.206 68.793 68.868 0.219 0.000 0.937 182 T HN 0.344 nan 8.240 nan 0.000 0.528 183 E N 0.903 121.207 120.200 0.174 0.000 2.474 183 E HA 0.248 4.614 4.350 0.027 0.000 0.195 183 E C 1.588 178.286 176.600 0.163 0.000 1.039 183 E CA 0.387 56.879 56.400 0.153 0.000 0.881 183 E CB 0.021 29.809 29.700 0.147 0.000 0.970 183 E HN 0.698 nan 8.360 nan 0.000 0.486 184 G N 1.845 110.762 108.800 0.195 0.000 2.143 184 G HA2 -0.243 3.734 3.960 0.027 0.000 0.248 184 G HA3 -0.243 3.734 3.960 0.027 0.000 0.248 184 G C 0.044 175.103 174.900 0.266 0.000 0.991 184 G CA 0.120 45.351 45.100 0.218 0.000 0.689 184 G HN 0.149 nan 8.290 nan 0.000 0.522 185 E N -0.353 120.008 120.200 0.268 0.000 2.266 185 E HA 0.416 4.782 4.350 0.027 0.000 0.277 185 E C -0.253 176.573 176.600 0.376 0.000 1.018 185 E CA -0.790 55.800 56.400 0.315 0.000 0.840 185 E CB 0.728 30.629 29.700 0.335 0.000 1.082 185 E HN 0.225 nan 8.360 nan 0.000 0.395 186 Y N 1.885 122.273 120.300 0.146 0.000 2.465 186 Y HA 0.042 4.608 4.550 0.027 0.000 0.331 186 Y C 1.494 177.440 175.900 0.078 0.000 1.102 186 Y CA 0.059 58.266 58.100 0.178 0.000 1.358 186 Y CB 0.442 38.950 38.460 0.080 0.000 1.213 186 Y HN 0.232 nan 8.280 nan 0.000 0.525 187 R N 1.733 122.351 120.500 0.197 0.000 2.476 187 R HA 0.094 4.450 4.340 0.027 0.000 0.276 187 R C -1.130 175.201 176.300 0.051 0.000 0.941 187 R CA -0.152 55.925 56.100 -0.037 0.000 1.088 187 R CB 0.396 30.590 30.300 -0.176 0.000 1.216 187 R HN 0.787 nan 8.270 nan 0.000 0.533 188 W N 0.121 121.446 121.300 0.042 0.000 3.275 188 W HA 0.417 5.093 4.660 0.027 0.000 0.306 188 W C -2.003 174.704 176.519 0.314 0.000 1.259 188 W CA -1.259 56.150 57.345 0.107 0.000 1.194 188 W CB 1.023 30.555 29.460 0.120 0.000 1.375 188 W HN -0.068 nan 8.180 nan 0.000 0.564 189 W N 8.090 128.996 121.300 -0.656 0.000 3.211 189 W HA 0.508 5.184 4.660 0.027 0.000 0.335 189 W C -2.159 173.706 176.519 -1.090 0.000 1.113 189 W CA -1.022 55.941 57.345 -0.636 0.000 1.235 189 W CB 1.577 30.848 29.460 -0.315 0.000 1.365 189 W HN 0.333 nan 8.180 nan 0.000 0.476 190 L N 6.719 126.978 121.223 -1.606 0.000 2.255 190 L HA 0.251 4.607 4.340 0.027 0.000 0.289 190 L C 0.383 176.481 176.870 -1.287 0.000 1.046 190 L CA 0.172 54.215 54.840 -1.328 0.000 0.816 190 L CB 0.423 41.854 42.059 -1.046 0.000 1.197 190 L HN 0.330 nan 8.230 nan 0.000 0.427 191 D N 3.171 123.092 120.400 -0.799 0.000 2.658 191 D HA -0.118 4.538 4.640 0.027 0.000 0.230 191 D C 0.940 176.974 176.300 -0.444 0.000 1.118 191 D CA 0.679 54.414 54.000 -0.441 0.000 0.848 191 D CB 0.935 41.603 40.800 -0.221 0.000 1.160 191 D HN 0.694 nan 8.370 nan 0.000 0.497 192 Q N 2.284 121.923 119.800 -0.268 0.000 2.152 192 Q HA -0.191 4.165 4.340 0.027 0.000 0.206 192 Q C 0.980 176.966 176.000 -0.023 0.000 0.985 192 Q CA 1.494 57.226 55.803 -0.118 0.000 0.863 192 Q CB 0.090 28.915 28.738 0.145 0.000 0.904 192 Q HN 0.551 nan 8.270 nan 0.000 0.422 193 D N -0.268 120.115 120.400 -0.029 0.000 2.351 193 D HA -0.089 4.568 4.640 0.027 0.000 0.216 193 D C 1.536 177.740 176.300 -0.160 0.000 0.968 193 D CA 0.905 54.882 54.000 -0.039 0.000 0.899 193 D CB -0.228 40.547 40.800 -0.041 0.000 0.907 193 D HN 0.219 nan 8.370 nan 0.000 0.514 194 T N -0.035 114.321 114.554 -0.331 0.000 2.635 194 T HA -0.176 4.190 4.350 0.027 0.000 0.267 194 T C 1.279 175.572 174.700 -0.678 0.000 1.040 194 T CA 1.162 62.890 62.100 -0.621 0.000 1.156 194 T CB -0.170 68.092 68.868 -1.011 0.000 0.863 194 T HN 0.174 nan 8.240 nan 0.000 0.430 195 F N -1.944 117.874 119.950 -0.221 0.000 2.740 195 F HA 0.433 4.977 4.527 0.027 0.000 0.304 195 F C 0.255 176.019 175.800 -0.059 0.000 1.098 195 F CA -1.402 56.447 58.000 -0.252 0.000 1.258 195 F CB 0.217 38.961 39.000 -0.427 0.000 1.061 195 F HN 0.067 nan 8.300 nan 0.000 0.598 196 Y N 0.809 121.119 120.300 0.016 0.000 2.429 196 Y HA 0.544 5.110 4.550 0.028 0.000 0.342 196 Y C -1.185 174.741 175.900 0.045 0.000 1.004 196 Y CA -1.480 56.633 58.100 0.022 0.000 1.075 196 Y CB 1.278 39.727 38.460 -0.019 0.000 1.214 196 Y HN -0.135 nan 8.280 nan 0.000 0.455 197 D N 2.898 122.979 120.400 -0.531 0.000 2.479 197 D HA 0.265 4.922 4.640 0.027 0.000 0.246 197 D C 0.324 176.323 176.300 -0.501 0.000 1.336 197 D CA -0.042 53.791 54.000 -0.279 0.000 0.967 197 D CB 1.332 42.052 40.800 -0.133 0.000 1.275 197 D HN 0.845 nan 8.370 nan 0.000 0.577 198 G N 2.577 111.260 108.800 -0.196 0.000 2.603 198 G HA2 -0.104 3.872 3.960 0.027 0.000 0.214 198 G HA3 -0.104 3.872 3.960 0.027 0.000 0.214 198 G C 1.382 176.334 174.900 0.086 0.000 1.140 198 G CA 0.151 45.227 45.100 -0.041 0.000 0.800 198 G HN 0.376 nan 8.290 nan 0.000 0.533 199 R N -0.156 120.411 120.500 0.112 0.000 2.080 199 R HA 0.097 4.453 4.340 0.027 0.000 0.222 199 R C 0.671 176.975 176.300 0.006 0.000 1.107 199 R CA 0.331 56.469 56.100 0.062 0.000 0.980 199 R CB -0.113 30.214 30.300 0.045 0.000 0.879 199 R HN 0.211 nan 8.270 nan 0.000 0.439 200 D N 0.295 120.681 120.400 -0.023 0.000 2.363 200 D HA 0.023 4.679 4.640 0.027 0.000 0.240 200 D C -0.044 176.227 176.300 -0.048 0.000 1.236 200 D CA 0.329 54.308 54.000 -0.035 0.000 0.927 200 D CB 0.694 41.467 40.800 -0.045 0.000 1.150 200 D HN -0.118 nan 8.370 nan 0.000 0.458 201 R N 0.686 121.165 120.500 -0.036 0.000 2.816 201 R HA 0.178 4.535 4.340 0.027 0.000 0.382 201 R C -0.800 175.482 176.300 -0.031 0.000 1.140 201 R CA -0.382 55.696 56.100 -0.038 0.000 1.050 201 R CB 0.415 30.702 30.300 -0.021 0.000 1.396 201 R HN 0.179 nan 8.270 nan 0.000 0.583 202 D N 0.790 121.167 120.400 -0.039 0.000 2.380 202 D HA 0.101 4.758 4.640 0.027 0.000 0.230 202 D C 1.053 177.336 176.300 -0.029 0.000 1.154 202 D CA -0.246 53.742 54.000 -0.020 0.000 0.859 202 D CB 0.686 41.474 40.800 -0.020 0.000 1.045 202 D HN 0.189 nan 8.370 nan 0.000 0.495 203 I N 2.955 123.525 120.570 0.000 0.000 2.657 203 I HA -0.249 3.937 4.170 0.027 0.000 0.261 203 I C 1.807 177.970 176.117 0.077 0.000 1.212 203 I CA 0.336 61.646 61.300 0.016 0.000 1.453 203 I CB -0.131 37.878 38.000 0.015 0.000 1.092 203 I HN 0.409 nan 8.210 nan 0.000 0.452 204 N N 1.504 120.250 118.700 0.077 0.000 2.289 204 N HA -0.148 4.608 4.740 0.027 0.000 0.184 204 N C 0.851 176.275 175.510 -0.143 0.000 1.016 204 N CA 1.191 54.243 53.050 0.003 0.000 0.872 204 N CB -0.039 38.464 38.487 0.026 0.000 0.973 204 N HN 0.473 nan 8.380 nan 0.000 0.433 205 K N 0.391 120.745 120.400 -0.076 0.000 2.726 205 K HA 0.247 4.584 4.320 0.027 0.000 0.209 205 K C -0.177 176.306 176.600 -0.195 0.000 1.082 205 K CA -0.281 55.952 56.287 -0.091 0.000 1.081 205 K CB 0.866 33.297 32.500 -0.116 0.000 0.830 205 K HN -0.108 nan 8.250 nan 0.000 0.470 206 R N 0.130 120.595 120.500 -0.060 0.000 2.892 206 R HA 0.695 5.052 4.340 0.027 0.000 0.265 206 R C 0.335 176.766 176.300 0.218 0.000 1.025 206 R CA -0.558 55.536 56.100 -0.009 0.000 0.982 206 R CB 1.749 32.028 30.300 -0.035 0.000 1.185 206 R HN 0.352 nan 8.270 nan 0.000 0.484 207 G N 0.062 109.058 108.800 0.326 0.000 2.270 207 G HA2 -0.086 3.891 3.960 0.027 0.000 0.268 207 G HA3 -0.086 3.891 3.960 0.027 0.000 0.268 207 G C -1.969 173.066 174.900 0.226 0.000 1.312 207 G CA -0.774 44.496 45.100 0.283 0.000 1.050 207 G HN 0.438 nan 8.290 nan 0.000 0.474 208 Y N 0.135 120.461 120.300 0.043 0.000 2.402 208 Y HA 0.586 5.152 4.550 0.027 0.000 0.325 208 Y C 0.003 175.865 175.900 -0.064 0.000 1.009 208 Y CA -1.049 56.953 58.100 -0.162 0.000 1.278 208 Y CB 1.285 39.543 38.460 -0.338 0.000 1.105 208 Y HN 0.699 nan 8.280 nan 0.000 0.476 209 L N 6.884 128.246 121.223 0.232 0.000 2.500 209 L HA 0.340 4.696 4.340 0.027 0.000 0.272 209 L C -1.120 175.962 176.870 0.353 0.000 1.149 209 L CA 1.095 56.088 54.840 0.256 0.000 0.897 209 L CB -0.193 41.964 42.059 0.163 0.000 1.178 209 L HN 0.764 nan 8.230 nan 0.000 0.473 210 M N 3.232 122.965 119.600 0.221 0.000 2.683 210 M HA 0.485 4.982 4.480 0.027 0.000 0.274 210 M C 0.709 177.149 176.300 0.234 0.000 1.272 210 M CA -0.275 55.120 55.300 0.159 0.000 0.833 210 M CB 2.241 34.725 32.600 -0.194 0.000 1.708 210 M HN 0.536 nan 8.290 nan 0.000 0.463 211 G N 1.585 110.595 108.800 0.349 0.000 2.246 211 G HA2 -0.206 3.771 3.960 0.027 0.000 0.273 211 G HA3 -0.206 3.771 3.960 0.027 0.000 0.273 211 G C -0.306 174.756 174.900 0.270 0.000 1.055 211 G CA -0.242 45.052 45.100 0.323 0.000 0.851 211 G HN 0.624 nan 8.290 nan 0.000 0.500 212 I N 1.056 121.805 120.570 0.297 0.000 2.578 212 I HA 0.204 4.390 4.170 0.027 0.000 0.286 212 I C 0.667 176.926 176.117 0.237 0.000 1.126 212 I CA 0.220 61.687 61.300 0.277 0.000 1.380 212 I CB 0.175 38.336 38.000 0.267 0.000 1.408 212 I HN 0.051 nan 8.210 nan 0.000 0.532 213 R N 5.415 126.028 120.500 0.189 0.000 2.621 213 R HA 0.332 4.689 4.340 0.027 0.000 0.284 213 R C -0.575 175.687 176.300 -0.064 0.000 0.998 213 R CA -0.989 55.151 56.100 0.068 0.000 0.895 213 R CB 1.778 32.035 30.300 -0.071 0.000 1.195 213 R HN 0.571 nan 8.270 nan 0.000 0.450 214 E N 1.330 121.380 120.200 -0.251 0.000 2.415 214 E HA 0.025 4.391 4.350 0.027 0.000 0.262 214 E C -0.204 176.102 176.600 -0.489 0.000 1.038 214 E CA 0.177 56.138 56.400 -0.732 0.000 0.921 214 E CB 0.788 30.094 29.700 -0.657 0.000 0.950 214 E HN 0.599 nan 8.360 nan 0.000 0.438 215 T N 0.580 114.815 114.554 -0.531 0.000 2.937 215 T HA 0.372 4.738 4.350 0.027 0.000 0.283 215 T C -1.983 172.533 174.700 -0.306 0.000 1.012 215 T CA -1.698 60.202 62.100 -0.333 0.000 0.997 215 T CB 1.318 70.028 68.868 -0.264 0.000 1.136 215 T HN 0.266 nan 8.240 nan 0.000 0.551 216 P HA 0.101 nan 4.420 nan 0.000 0.231 216 P C 0.947 178.134 177.300 -0.187 0.000 1.158 216 P CA 0.612 63.601 63.100 -0.185 0.000 0.763 216 P CB 0.048 31.667 31.700 -0.135 0.000 0.805 217 R N -1.838 118.536 120.500 -0.210 0.000 2.334 217 R HA 0.288 4.645 4.340 0.027 0.000 0.216 217 R C 1.187 177.335 176.300 -0.254 0.000 0.905 217 R CA 0.594 56.580 56.100 -0.190 0.000 1.064 217 R CB -0.184 30.026 30.300 -0.150 0.000 1.046 217 R HN 0.101 nan 8.270 nan 0.000 0.508 218 G N 1.571 110.154 108.800 -0.363 0.000 2.143 218 G HA2 -0.314 3.663 3.960 0.027 0.000 0.248 218 G HA3 -0.314 3.663 3.960 0.027 0.000 0.248 218 G C 0.309 174.840 174.900 -0.615 0.000 0.991 218 G CA 0.623 45.429 45.100 -0.491 0.000 0.689 218 G HN 0.451 nan 8.290 nan 0.000 0.522 219 T N -2.196 112.014 114.554 -0.574 0.000 2.893 219 T HA 0.825 5.192 4.350 0.027 0.000 0.279 219 T C -0.198 173.987 174.700 -0.859 0.000 0.991 219 T CA -0.880 60.918 62.100 -0.505 0.000 0.950 219 T CB 1.903 70.633 68.868 -0.231 0.000 1.223 219 T HN 0.493 nan 8.240 nan 0.000 0.585 220 F N 0.269 119.893 119.950 -0.544 0.000 2.565 220 F HA 0.548 5.091 4.527 0.027 0.000 0.313 220 F C 0.766 176.314 175.800 -0.419 0.000 1.091 220 F CA -0.975 56.675 58.000 -0.584 0.000 0.915 220 F CB 2.459 40.924 39.000 -0.891 0.000 1.208 220 F HN 0.892 nan 8.300 nan 0.000 0.453 221 T N -0.024 114.527 114.554 -0.004 0.000 2.934 221 T HA 0.925 5.291 4.350 0.027 0.000 0.283 221 T C -0.492 174.358 174.700 0.250 0.000 1.005 221 T CA -0.629 61.569 62.100 0.163 0.000 1.041 221 T CB 1.883 70.831 68.868 0.134 0.000 1.042 221 T HN 0.992 nan 8.240 nan 0.000 0.505 222 A N 0.772 123.803 122.820 0.352 0.000 2.608 222 A HA 0.743 5.080 4.320 0.027 0.000 0.292 222 A C -0.638 177.151 177.584 0.343 0.000 1.066 222 A CA -0.599 51.636 52.037 0.331 0.000 0.676 222 A CB 1.292 20.515 19.000 0.372 0.000 1.277 222 A HN 1.885 nan 8.150 nan 0.000 0.413 223 V N -1.392 118.687 119.914 0.275 0.000 2.769 223 V HA 0.896 5.032 4.120 0.027 0.000 0.312 223 V C -0.608 175.644 176.094 0.264 0.000 1.061 223 V CA -0.520 61.955 62.300 0.291 0.000 0.931 223 V CB 1.607 33.559 31.823 0.214 0.000 1.010 223 V HN 1.092 nan 8.190 nan 0.000 0.433 224 Q N 2.037 122.036 119.800 0.330 0.000 2.309 224 Q HA 0.532 4.888 4.340 0.027 0.000 0.254 224 Q C 0.500 176.700 176.000 0.333 0.000 0.938 224 Q CA 0.403 56.388 55.803 0.304 0.000 0.789 224 Q CB 1.482 30.384 28.738 0.274 0.000 1.313 224 Q HN 1.870 nan 8.270 nan 0.000 0.438 225 G N 3.149 112.129 108.800 0.301 0.000 2.675 225 G HA2 -0.357 3.619 3.960 0.027 0.000 0.312 225 G HA3 -0.357 3.619 3.960 0.027 0.000 0.312 225 G C 0.328 175.424 174.900 0.327 0.000 1.186 225 G CA 0.678 45.964 45.100 0.309 0.000 0.965 225 G HN 0.587 nan 8.290 nan 0.000 0.548 226 Q N 1.866 121.895 119.800 0.382 0.000 2.198 226 Q HA 0.297 4.654 4.340 0.027 0.000 0.209 226 Q C 0.554 176.699 176.000 0.241 0.000 0.848 226 Q CA 0.460 56.474 55.803 0.351 0.000 0.974 226 Q CB 0.495 29.471 28.738 0.396 0.000 1.115 226 Q HN 0.822 nan 8.270 nan 0.000 0.494 227 H N -0.334 118.807 119.070 0.118 0.000 2.865 227 H HA 0.423 4.995 4.556 0.027 0.000 0.372 227 H C -0.692 174.604 175.328 -0.054 0.000 1.173 227 H CA -0.819 55.182 56.048 -0.078 0.000 1.147 227 H CB 2.200 31.775 29.762 -0.312 0.000 1.805 227 H HN 0.114 nan 8.280 nan 0.000 0.553 228 W N 1.507 122.658 121.300 -0.249 0.000 2.882 228 W HA 0.567 5.243 4.660 0.027 0.000 0.345 228 W C -2.214 174.076 176.519 -0.382 0.000 1.125 228 W CA -0.994 56.232 57.345 -0.198 0.000 1.167 228 W CB 0.518 29.962 29.460 -0.027 0.000 1.431 228 W HN 0.502 nan 8.180 nan 0.000 0.543 229 Y N 0.366 120.826 120.300 0.266 0.000 2.638 229 Y HA 0.451 5.018 4.550 0.028 0.000 0.339 229 Y C -0.416 175.657 175.900 0.288 0.000 1.084 229 Y CA -1.235 56.933 58.100 0.113 0.000 1.068 229 Y CB 2.469 40.884 38.460 -0.075 0.000 1.294 229 Y HN 0.489 nan 8.280 nan 0.000 0.480 230 E N 1.564 122.020 120.200 0.425 0.000 2.293 230 E HA 0.616 4.983 4.350 0.027 0.000 0.270 230 E C -1.929 174.935 176.600 0.440 0.000 0.879 230 E CA -0.711 55.891 56.400 0.337 0.000 0.756 230 E CB 1.958 31.786 29.700 0.214 0.000 1.208 230 E HN 0.478 nan 8.360 nan 0.000 0.428 231 F N 0.996 121.116 119.950 0.282 0.000 2.662 231 F HA 0.595 5.139 4.527 0.027 0.000 0.312 231 F C -1.348 174.594 175.800 0.237 0.000 1.113 231 F CA -1.032 57.123 58.000 0.257 0.000 0.951 231 F CB 0.982 40.187 39.000 0.343 0.000 1.344 231 F HN 0.324 nan 8.300 nan 0.000 0.462 232 D N 0.968 121.595 120.400 0.379 0.000 2.553 232 D HA 0.317 4.974 4.640 0.027 0.000 0.249 232 D C 0.467 177.000 176.300 0.389 0.000 1.062 232 D CA -0.822 53.334 54.000 0.261 0.000 1.085 232 D CB 0.884 41.809 40.800 0.207 0.000 1.350 232 D HN 0.518 nan 8.370 nan 0.000 0.575 233 M N -0.319 119.385 119.600 0.174 0.000 2.619 233 M HA 0.059 4.556 4.480 0.027 0.000 0.251 233 M C 1.008 177.617 176.300 0.514 0.000 1.106 233 M CA 0.565 55.931 55.300 0.110 0.000 1.086 233 M CB -0.507 31.823 32.600 -0.449 0.000 1.465 233 M HN 0.420 nan 8.290 nan 0.000 0.506 234 M N -0.751 119.132 119.600 0.472 0.000 2.618 234 M HA 0.172 4.669 4.480 0.027 0.000 0.240 234 M C 1.223 177.765 176.300 0.402 0.000 1.123 234 M CA 0.462 55.998 55.300 0.393 0.000 1.060 234 M CB -0.918 31.780 32.600 0.163 0.000 1.535 234 M HN 0.472 nan 8.290 nan 0.000 0.507 235 G N 1.039 110.080 108.800 0.401 0.000 2.132 235 G HA2 -0.246 3.730 3.960 0.027 0.000 0.234 235 G HA3 -0.246 3.730 3.960 0.027 0.000 0.234 235 G C 0.134 175.082 174.900 0.078 0.000 0.989 235 G CA 0.164 45.408 45.100 0.240 0.000 0.676 235 G HN 0.512 nan 8.290 nan 0.000 0.522 236 Q N 0.439 120.213 119.800 -0.043 0.000 2.288 236 Q HA 0.481 4.837 4.340 0.027 0.000 0.258 236 Q C 0.316 176.317 176.000 0.002 0.000 0.957 236 Q CA -0.483 55.125 55.803 -0.325 0.000 0.919 236 Q CB 0.960 29.299 28.738 -0.664 0.000 1.185 236 Q HN 0.218 nan 8.270 nan 0.000 0.408 237 V N 7.359 127.281 119.914 0.013 0.000 2.387 237 V HA 0.000 4.137 4.120 0.027 0.000 0.260 237 V C 1.035 177.201 176.094 0.120 0.000 1.054 237 V CA 0.252 62.648 62.300 0.160 0.000 0.967 237 V CB 0.415 32.329 31.823 0.152 0.000 1.036 237 V HN 0.886 nan 8.190 nan 0.000 0.481 238 L N 3.198 124.514 121.223 0.156 0.000 2.253 238 L HA 0.294 4.650 4.340 0.027 0.000 0.205 238 L C 0.845 177.742 176.870 0.045 0.000 1.078 238 L CA 0.879 55.766 54.840 0.078 0.000 0.805 238 L CB 0.166 42.271 42.059 0.077 0.000 0.963 238 L HN 0.607 nan 8.230 nan 0.000 0.459 239 E N -0.553 119.687 120.200 0.067 0.000 2.367 239 E HA 0.349 4.716 4.350 0.027 0.000 0.273 239 E C -1.359 175.164 176.600 -0.129 0.000 0.903 239 E CA -0.576 55.748 56.400 -0.126 0.000 0.764 239 E CB 2.624 32.235 29.700 -0.149 0.000 1.252 239 E HN -0.170 nan 8.360 nan 0.000 0.446 240 D N 1.358 121.486 120.400 -0.453 0.000 2.470 240 D HA 0.160 4.817 4.640 0.027 0.000 0.233 240 D C -1.554 174.317 176.300 -0.714 0.000 1.372 240 D CA -0.353 53.398 54.000 -0.415 0.000 0.994 240 D CB 0.510 41.322 40.800 0.021 0.000 1.377 240 D HN 0.411 nan 8.370 nan 0.000 0.586 241 H N 2.286 120.903 119.070 -0.755 0.000 2.489 241 H HA 0.334 4.907 4.556 0.027 0.000 0.343 241 H C 0.124 175.093 175.328 -0.598 0.000 1.086 241 H CA -0.516 55.106 56.048 -0.710 0.000 1.198 241 H CB 1.832 30.878 29.762 -1.193 0.000 1.490 241 H HN 0.187 nan 8.280 nan 0.000 0.504 242 K N 2.546 122.719 120.400 -0.379 0.000 2.436 242 K HA 0.131 4.467 4.320 0.027 0.000 0.275 242 K C 0.405 176.938 176.600 -0.112 0.000 0.999 242 K CA -0.300 55.708 56.287 -0.466 0.000 0.980 242 K CB 0.928 33.249 32.500 -0.297 0.000 0.919 242 K HN 0.320 nan 8.250 nan 0.000 0.484 243 L N 4.114 125.320 121.223 -0.029 0.000 2.483 243 L HA 0.055 4.411 4.340 0.027 0.000 0.276 243 L C -1.844 175.099 176.870 0.123 0.000 1.213 243 L CA -1.718 53.202 54.840 0.133 0.000 0.843 243 L CB -0.084 42.072 42.059 0.162 0.000 1.107 243 L HN 0.398 nan 8.230 nan 0.000 0.487 244 P HA -0.025 nan 4.420 nan 0.000 0.267 244 P C 0.126 177.532 177.300 0.178 0.000 1.201 244 P CA -0.194 63.021 63.100 0.192 0.000 0.775 244 P CB 0.391 32.260 31.700 0.281 0.000 0.854 245 R N 1.622 122.165 120.500 0.073 0.000 2.200 245 R HA -0.083 4.273 4.340 0.027 0.000 0.234 245 R C 1.743 177.976 176.300 -0.112 0.000 1.127 245 R CA 1.867 57.960 56.100 -0.012 0.000 0.989 245 R CB -1.380 28.904 30.300 -0.027 0.000 0.869 245 R HN 0.537 nan 8.270 nan 0.000 0.459 246 G N -0.101 108.575 108.800 -0.208 0.000 2.744 246 G HA2 0.071 4.048 3.960 0.027 0.000 0.211 246 G HA3 0.071 4.048 3.960 0.027 0.000 0.211 246 G C -0.190 174.171 174.900 -0.898 0.000 1.143 246 G CA -0.127 44.616 45.100 -0.595 0.000 0.788 246 G HN 0.189 nan 8.290 nan 0.000 0.534 247 F N -0.537 119.359 119.950 -0.091 0.000 2.579 247 F HA 0.788 5.332 4.527 0.028 0.000 0.324 247 F C 0.286 176.031 175.800 -0.091 0.000 1.058 247 F CA -1.063 56.877 58.000 -0.100 0.000 0.944 247 F CB 2.195 41.162 39.000 -0.055 0.000 1.245 247 F HN 0.075 nan 8.300 nan 0.000 0.477 248 A N 0.074 122.961 122.820 0.111 0.000 2.593 248 A HA 0.690 5.026 4.320 0.027 0.000 0.290 248 A C -1.552 176.133 177.584 0.169 0.000 1.126 248 A CA -0.848 51.243 52.037 0.090 0.000 0.695 248 A CB 0.930 19.846 19.000 -0.141 0.000 1.290 248 A HN 0.792 nan 8.150 nan 0.000 0.414 249 D N -0.814 119.747 120.400 0.269 0.000 2.956 249 D HA -0.092 4.564 4.640 0.027 0.000 0.240 249 D C 0.122 176.511 176.300 0.149 0.000 1.141 249 D CA 1.462 55.611 54.000 0.249 0.000 0.820 249 D CB -1.333 39.611 40.800 0.239 0.000 0.988 249 D HN 1.274 nan 8.370 nan 0.000 0.417 250 A N 1.247 124.168 122.820 0.167 0.000 2.354 250 A HA 0.626 4.962 4.320 0.027 0.000 0.281 250 A C 0.983 178.633 177.584 0.110 0.000 1.174 250 A CA 0.587 52.696 52.037 0.120 0.000 0.828 250 A CB 0.682 19.769 19.000 0.145 0.000 1.099 250 A HN 0.417 nan 8.150 nan 0.000 0.516 251 T N -0.831 113.758 114.554 0.059 0.000 2.841 251 T HA 0.634 5.000 4.350 0.027 0.000 0.296 251 T C 0.366 175.103 174.700 0.062 0.000 1.166 251 T CA 0.104 62.207 62.100 0.005 0.000 1.007 251 T CB 0.853 69.652 68.868 -0.114 0.000 1.253 251 T HN 0.963 nan 8.240 nan 0.000 0.511 252 H N -1.339 117.672 119.070 -0.098 0.000 4.912 252 H HA -0.132 4.440 4.556 0.027 0.000 0.078 252 H C 0.027 175.488 175.328 0.221 0.000 0.572 252 H CA 2.312 58.370 56.048 0.018 0.000 1.083 252 H CB -0.991 28.789 29.762 0.029 0.000 0.482 252 H HN 0.914 nan 8.280 nan 0.000 0.736 253 E N 0.064 120.407 120.200 0.239 0.000 2.352 253 E HA 0.590 4.957 4.350 0.027 0.000 0.280 253 E C -1.353 175.303 176.600 0.094 0.000 0.930 253 E CA -0.079 56.447 56.400 0.209 0.000 0.765 253 E CB 1.781 31.600 29.700 0.198 0.000 1.219 253 E HN 0.335 nan 8.360 nan 0.000 0.434 254 S N 3.253 118.996 115.700 0.071 0.000 2.548 254 S HA 0.796 5.282 4.470 0.027 0.000 0.276 254 S C -1.400 173.160 174.600 -0.067 0.000 1.129 254 S CA -0.818 57.365 58.200 -0.029 0.000 0.931 254 S CB 1.221 64.429 63.200 0.014 0.000 1.068 254 S HN 0.515 nan 8.310 nan 0.000 0.480 255 I N 1.568 122.050 120.570 -0.148 0.000 2.610 255 I HA 0.483 4.669 4.170 0.027 0.000 0.289 255 I C -0.665 175.327 176.117 -0.208 0.000 1.163 255 I CA -0.463 60.730 61.300 -0.178 0.000 1.044 255 I CB 2.071 39.947 38.000 -0.208 0.000 1.251 255 I HN 0.980 nan 8.210 nan 0.000 0.424 256 E N 4.937 125.021 120.200 -0.194 0.000 2.316 256 E HA 0.414 4.780 4.350 0.027 0.000 0.275 256 E C -0.272 176.205 176.600 -0.206 0.000 1.029 256 E CA -0.299 55.984 56.400 -0.196 0.000 0.871 256 E CB 0.762 30.369 29.700 -0.155 0.000 1.022 256 E HN 0.705 nan 8.360 nan 0.000 0.418 257 T N 1.170 115.572 114.554 -0.253 0.000 2.810 257 T HA 0.311 4.677 4.350 0.027 0.000 0.277 257 T C -1.795 172.791 174.700 -0.190 0.000 0.973 257 T CA -1.436 60.484 62.100 -0.300 0.000 0.949 257 T CB 1.032 69.519 68.868 -0.634 0.000 1.075 257 T HN 0.314 nan 8.240 nan 0.000 0.537 258 P HA 0.104 nan 4.420 nan 0.000 0.229 258 P C 0.588 177.840 177.300 -0.080 0.000 1.160 258 P CA 0.432 63.490 63.100 -0.069 0.000 0.777 258 P CB 0.011 31.714 31.700 0.005 0.000 0.814 259 N N -0.380 118.246 118.700 -0.124 0.000 2.295 259 N HA 0.129 4.885 4.740 0.027 0.000 0.221 259 N C 1.116 176.565 175.510 -0.102 0.000 1.129 259 N CA 0.679 53.669 53.050 -0.100 0.000 0.836 259 N CB -0.102 38.319 38.487 -0.109 0.000 1.040 259 N HN 0.097 nan 8.380 nan 0.000 0.494 260 G N 1.111 109.849 108.800 -0.104 0.000 2.155 260 G HA2 -0.311 3.665 3.960 0.027 0.000 0.257 260 G HA3 -0.311 3.665 3.960 0.027 0.000 0.257 260 G C 0.400 175.245 174.900 -0.092 0.000 0.983 260 G CA 1.103 46.155 45.100 -0.081 0.000 0.676 260 G HN 0.531 nan 8.290 nan 0.000 0.528 261 T N -3.057 111.407 114.554 -0.149 0.000 2.938 261 T HA 0.799 5.166 4.350 0.027 0.000 0.285 261 T C -0.385 174.170 174.700 -0.242 0.000 1.028 261 T CA -0.482 61.511 62.100 -0.179 0.000 1.005 261 T CB 3.066 71.820 68.868 -0.190 0.000 1.157 261 T HN 0.855 nan 8.240 nan 0.000 0.550 262 V N 1.182 120.906 119.914 -0.316 0.000 2.709 262 V HA 0.466 4.602 4.120 0.027 0.000 0.308 262 V C -0.613 175.239 176.094 -0.403 0.000 1.062 262 V CA -0.973 61.083 62.300 -0.407 0.000 0.901 262 V CB 1.765 33.194 31.823 -0.657 0.000 1.003 262 V HN 0.824 nan 8.190 nan 0.000 0.425 263 L N 5.410 126.438 121.223 -0.325 0.000 2.295 263 L HA 0.653 5.010 4.340 0.027 0.000 0.285 263 L C -0.713 176.000 176.870 -0.262 0.000 1.035 263 L CA -0.267 54.417 54.840 -0.261 0.000 0.806 263 L CB 1.314 43.242 42.059 -0.218 0.000 1.214 263 L HN 0.396 nan 8.230 nan 0.000 0.426 264 L N 3.337 124.413 121.223 -0.244 0.000 2.371 264 L HA 0.630 4.987 4.340 0.027 0.000 0.262 264 L C -0.414 176.378 176.870 -0.131 0.000 1.006 264 L CA -0.909 53.805 54.840 -0.209 0.000 0.818 264 L CB 2.284 44.165 42.059 -0.297 0.000 1.354 264 L HN 0.471 nan 8.230 nan 0.000 0.415 265 R N 2.142 122.597 120.500 -0.076 0.000 2.310 265 R HA 0.684 5.040 4.340 0.027 0.000 0.324 265 R C -1.074 175.210 176.300 -0.026 0.000 0.955 265 R CA -0.302 55.767 56.100 -0.053 0.000 0.830 265 R CB 1.308 31.582 30.300 -0.044 0.000 1.154 265 R HN 0.556 nan 8.270 nan 0.000 0.458 266 V N 0.405 120.316 119.914 -0.005 0.000 3.156 266 V HA 0.942 5.079 4.120 0.027 0.000 0.310 266 V C -0.048 176.093 176.094 0.078 0.000 1.234 266 V CA -0.884 61.440 62.300 0.039 0.000 1.065 266 V CB 1.811 33.657 31.823 0.038 0.000 1.088 266 V HN 0.652 nan 8.190 nan 0.000 0.451 267 G N -0.016 108.831 108.800 0.079 0.000 2.537 267 G HA2 0.636 4.612 3.960 0.027 0.000 0.323 267 G HA3 0.636 4.612 3.960 0.027 0.000 0.323 267 G C -1.346 173.531 174.900 -0.039 0.000 1.207 267 G CA -0.904 44.213 45.100 0.028 0.000 0.976 267 G HN 0.915 nan 8.290 nan 0.000 0.487 268 K N 0.369 120.598 120.400 -0.285 0.000 2.240 268 K HA 0.479 4.815 4.320 0.027 0.000 0.271 268 K C 0.350 176.803 176.600 -0.246 0.000 1.018 268 K CA -0.415 55.642 56.287 -0.383 0.000 0.874 268 K CB 0.818 32.983 32.500 -0.558 0.000 1.098 268 K HN 0.528 nan 8.250 nan 0.000 0.458 269 S N 3.323 118.842 115.700 -0.302 0.000 2.584 269 S HA 0.245 4.731 4.470 0.027 0.000 0.273 269 S C -0.291 174.193 174.600 -0.193 0.000 1.311 269 S CA -0.472 57.560 58.200 -0.280 0.000 1.034 269 S CB 0.266 63.235 63.200 -0.385 0.000 0.939 269 S HN 0.755 nan 8.310 nan 0.000 0.513 270 N N -0.931 117.700 118.700 -0.114 0.000 2.727 270 N HA -0.241 4.516 4.740 0.027 0.000 0.249 270 N C -1.008 174.561 175.510 0.099 0.000 1.048 270 N CA 0.664 53.703 53.050 -0.018 0.000 0.714 270 N CB -1.793 36.623 38.487 -0.118 0.000 0.959 270 N HN 0.747 nan 8.380 nan 0.000 0.544 271 Y N 1.493 121.758 120.300 -0.057 0.000 2.496 271 Y HA 0.142 4.709 4.550 0.028 0.000 0.334 271 Y C 0.853 176.705 175.900 -0.080 0.000 1.080 271 Y CA -0.602 57.461 58.100 -0.061 0.000 1.355 271 Y CB 0.450 38.866 38.460 -0.072 0.000 1.193 271 Y HN 0.106 nan 8.280 nan 0.000 0.523 272 R N 7.143 127.444 120.500 -0.332 0.000 2.210 272 R HA 0.269 4.625 4.340 0.027 0.000 0.338 272 R C -0.370 175.669 176.300 -0.436 0.000 1.062 272 R CA -0.409 55.408 56.100 -0.472 0.000 0.902 272 R CB 0.301 30.356 30.300 -0.408 0.000 1.050 272 R HN 0.811 nan 8.270 nan 0.000 0.461 273 R N 2.411 122.784 120.500 -0.212 0.000 2.615 273 R HA 0.016 4.372 4.340 0.027 0.000 0.270 273 R C 0.647 176.878 176.300 -0.114 0.000 1.081 273 R CA -0.647 55.421 56.100 -0.054 0.000 1.154 273 R CB 0.525 30.813 30.300 -0.019 0.000 1.063 273 R HN 0.646 nan 8.270 nan 0.000 0.519 274 D N 1.335 121.701 120.400 -0.056 0.000 2.190 274 D HA -0.179 4.477 4.640 0.027 0.000 0.200 274 D C 1.004 177.274 176.300 -0.050 0.000 0.992 274 D CA 1.521 55.486 54.000 -0.057 0.000 0.854 274 D CB -0.163 40.620 40.800 -0.030 0.000 0.936 274 D HN 0.594 nan 8.370 nan 0.000 0.462 275 D N -0.926 119.455 120.400 -0.032 0.000 2.336 275 D HA 0.074 4.731 4.640 0.027 0.000 0.229 275 D C 1.536 177.810 176.300 -0.044 0.000 1.061 275 D CA 0.810 54.800 54.000 -0.018 0.000 0.875 275 D CB -0.247 40.568 40.800 0.025 0.000 0.904 275 D HN 0.239 nan 8.370 nan 0.000 0.525 276 G N -0.550 108.187 108.800 -0.105 0.000 2.179 276 G HA2 -0.276 3.701 3.960 0.027 0.000 0.260 276 G HA3 -0.276 3.701 3.960 0.027 0.000 0.260 276 G C 0.217 174.985 174.900 -0.219 0.000 0.977 276 G CA 0.272 45.276 45.100 -0.160 0.000 0.641 276 G HN 0.405 nan 8.290 nan 0.000 0.533 277 V N 1.394 121.215 119.914 -0.156 0.000 2.583 277 V HA 0.458 4.594 4.120 0.027 0.000 0.287 277 V C 0.643 176.583 176.094 -0.257 0.000 1.051 277 V CA -0.441 61.786 62.300 -0.123 0.000 1.010 277 V CB 1.037 32.847 31.823 -0.021 0.000 0.988 277 V HN 0.397 nan 8.190 nan 0.000 0.478 278 H N 2.589 121.624 119.070 -0.058 0.000 2.527 278 H HA 0.633 5.205 4.556 0.027 0.000 0.321 278 H C -0.042 175.227 175.328 -0.098 0.000 1.087 278 H CA -0.317 55.695 56.048 -0.060 0.000 1.337 278 H CB 1.474 31.210 29.762 -0.043 0.000 1.440 278 H HN 0.607 nan 8.280 nan 0.000 0.490 279 V N 0.138 120.053 119.914 0.002 0.000 3.130 279 V HA 0.540 4.677 4.120 0.027 0.000 0.310 279 V C -0.034 176.037 176.094 -0.038 0.000 1.158 279 V CA -1.040 61.209 62.300 -0.085 0.000 1.029 279 V CB 2.171 33.811 31.823 -0.305 0.000 1.057 279 V HN 0.695 nan 8.190 nan 0.000 0.436 280 T N 2.882 117.399 114.554 -0.062 0.000 2.728 280 T HA 0.478 4.844 4.350 0.027 0.000 0.296 280 T C 0.516 175.176 174.700 -0.067 0.000 0.940 280 T CA 0.391 62.432 62.100 -0.097 0.000 1.013 280 T CB 0.343 69.121 68.868 -0.151 0.000 0.912 280 T HN 1.253 nan 8.240 nan 0.000 0.484 281 T N 1.533 116.020 114.554 -0.112 0.000 2.813 281 T HA 0.456 4.823 4.350 0.027 0.000 0.297 281 T C 0.111 174.807 174.700 -0.007 0.000 1.036 281 T CA -0.862 61.185 62.100 -0.088 0.000 1.044 281 T CB 0.387 69.167 68.868 -0.146 0.000 0.993 281 T HN 0.301 nan 8.240 nan 0.000 0.535 282 I N 2.158 122.740 120.570 0.021 0.000 2.355 282 I HA 0.378 4.564 4.170 0.027 0.000 0.288 282 I C 0.962 177.005 176.117 -0.123 0.000 0.999 282 I CA -0.668 60.615 61.300 -0.029 0.000 1.163 282 I CB 0.870 38.870 38.000 -0.000 0.000 1.316 282 I HN 0.890 nan 8.210 nan 0.000 0.454 283 R N 3.535 123.941 120.500 -0.156 0.000 3.405 283 R HA -0.204 4.152 4.340 0.027 0.000 0.258 283 R C -0.549 175.591 176.300 -0.266 0.000 1.030 283 R CA 0.991 56.933 56.100 -0.264 0.000 0.691 283 R CB -1.415 28.583 30.300 -0.504 0.000 1.093 283 R HN 0.841 nan 8.270 nan 0.000 0.448 284 D N -2.139 118.214 120.400 -0.078 0.000 2.651 284 D HA 0.127 4.783 4.640 0.027 0.000 0.280 284 D C -0.474 175.870 176.300 0.074 0.000 1.496 284 D CA -0.313 53.644 54.000 -0.072 0.000 0.792 284 D CB 0.174 40.953 40.800 -0.034 0.000 1.144 284 D HN 0.343 nan 8.370 nan 0.000 0.470 285 H N -0.104 118.983 119.070 0.028 0.000 2.679 285 H HA 0.558 5.130 4.556 0.027 0.000 0.360 285 H C -0.618 174.725 175.328 0.024 0.000 1.105 285 H CA -0.652 55.456 56.048 0.099 0.000 1.196 285 H CB 1.693 31.570 29.762 0.192 0.000 1.636 285 H HN -0.064 nan 8.280 nan 0.000 0.531 286 I N 3.844 124.512 120.570 0.165 0.000 2.354 286 I HA 0.249 4.436 4.170 0.027 0.000 0.292 286 I C -0.183 176.028 176.117 0.157 0.000 0.989 286 I CA -0.470 60.883 61.300 0.089 0.000 1.188 286 I CB 0.996 38.983 38.000 -0.022 0.000 1.342 286 I HN 0.409 nan 8.210 nan 0.000 0.457 287 L N 4.896 126.094 121.223 -0.043 0.000 2.334 287 L HA 0.480 4.836 4.340 0.027 0.000 0.275 287 L C 0.284 177.143 176.870 -0.018 0.000 1.036 287 L CA -0.594 54.174 54.840 -0.120 0.000 0.807 287 L CB 1.769 43.610 42.059 -0.363 0.000 1.231 287 L HN 0.595 nan 8.230 nan 0.000 0.438 288 E N 2.456 122.679 120.200 0.038 0.000 2.129 288 E HA 0.479 4.846 4.350 0.027 0.000 0.268 288 E C -1.238 175.280 176.600 -0.137 0.000 0.900 288 E CA -0.668 55.715 56.400 -0.029 0.000 0.755 288 E CB 1.669 31.431 29.700 0.103 0.000 1.117 288 E HN 0.412 nan 8.360 nan 0.000 0.410 289 V N 1.454 121.230 119.914 -0.230 0.000 2.815 289 V HA 0.570 4.706 4.120 0.027 0.000 0.314 289 V C -0.271 175.723 176.094 -0.166 0.000 1.064 289 V CA -0.937 61.244 62.300 -0.198 0.000 0.952 289 V CB 1.676 33.356 31.823 -0.239 0.000 1.020 289 V HN 0.736 nan 8.190 nan 0.000 0.439 290 D N 2.252 122.605 120.400 -0.078 0.000 2.466 290 D HA 0.328 4.985 4.640 0.027 0.000 0.262 290 D C 0.543 176.862 176.300 0.031 0.000 1.177 290 D CA -0.767 53.210 54.000 -0.039 0.000 1.035 290 D CB 0.684 41.466 40.800 -0.029 0.000 1.105 290 D HN 0.405 nan 8.370 nan 0.000 0.551 291 K N -0.510 119.925 120.400 0.057 0.000 2.555 291 K HA 0.067 4.403 4.320 0.027 0.000 0.193 291 K C 1.002 177.643 176.600 0.068 0.000 1.032 291 K CA 0.226 56.586 56.287 0.121 0.000 1.004 291 K CB -0.104 32.468 32.500 0.120 0.000 0.804 291 K HN 0.303 nan 8.250 nan 0.000 0.496 292 S N -0.293 115.420 115.700 0.022 0.000 2.556 292 S HA 0.127 4.614 4.470 0.027 0.000 0.216 292 S C 1.230 175.814 174.600 -0.027 0.000 0.970 292 S CA 0.471 58.699 58.200 0.046 0.000 0.912 292 S CB 0.556 63.778 63.200 0.038 0.000 0.790 292 S HN 0.529 nan 8.310 nan 0.000 0.504 293 G N 2.211 110.906 108.800 -0.175 0.000 2.162 293 G HA2 -0.277 3.699 3.960 0.027 0.000 0.260 293 G HA3 -0.277 3.699 3.960 0.027 0.000 0.260 293 G C 0.069 174.988 174.900 0.031 0.000 0.976 293 G CA -0.174 44.865 45.100 -0.102 0.000 0.655 293 G HN 0.453 nan 8.290 nan 0.000 0.533 294 R N -0.540 119.966 120.500 0.010 0.000 2.531 294 R HA 0.495 4.852 4.340 0.027 0.000 0.273 294 R C 0.282 176.575 176.300 -0.011 0.000 1.070 294 R CA -0.615 55.492 56.100 0.012 0.000 1.112 294 R CB 1.346 31.649 30.300 0.006 0.000 1.049 294 R HN 0.058 nan 8.270 nan 0.000 0.508 295 V N 3.258 123.168 119.914 -0.007 0.000 2.405 295 V HA -0.017 4.120 4.120 0.027 0.000 0.264 295 V C 1.240 177.302 176.094 -0.054 0.000 1.048 295 V CA 0.102 62.377 62.300 -0.041 0.000 0.966 295 V CB 1.205 33.026 31.823 -0.003 0.000 1.015 295 V HN 0.675 nan 8.190 nan 0.000 0.477 296 V N 3.162 123.029 119.914 -0.078 0.000 2.535 296 V HA 0.065 4.201 4.120 0.027 0.000 0.246 296 V C 0.678 176.698 176.094 -0.122 0.000 1.045 296 V CA 1.554 63.805 62.300 -0.083 0.000 1.058 296 V CB -0.043 31.733 31.823 -0.078 0.000 0.689 296 V HN 0.972 nan 8.190 nan 0.000 0.461 297 D N -2.382 117.922 120.400 -0.160 0.000 2.622 297 D HA 0.439 5.096 4.640 0.027 0.000 0.255 297 D C -1.727 174.395 176.300 -0.296 0.000 1.246 297 D CA -0.108 53.707 54.000 -0.310 0.000 0.795 297 D CB 2.726 43.194 40.800 -0.553 0.000 1.369 297 D HN -0.106 nan 8.370 nan 0.000 0.425 298 V N 1.690 121.373 119.914 -0.385 0.000 2.808 298 V HA 0.626 4.762 4.120 0.027 0.000 0.308 298 V C -1.487 174.468 176.094 -0.232 0.000 1.099 298 V CA -0.636 61.573 62.300 -0.152 0.000 0.920 298 V CB 2.122 33.967 31.823 0.037 0.000 1.014 298 V HN 0.498 nan 8.190 nan 0.000 0.425 299 W N 4.416 125.710 121.300 -0.011 0.000 2.329 299 W HA 0.372 5.049 4.660 0.028 0.000 0.312 299 W C -0.542 175.943 176.519 -0.056 0.000 1.054 299 W CA -0.502 56.830 57.345 -0.022 0.000 1.245 299 W CB 1.765 31.199 29.460 -0.044 0.000 1.255 299 W HN 0.656 nan 8.180 nan 0.000 0.436 300 D N 3.860 124.312 120.400 0.087 0.000 2.411 300 D HA 0.174 4.831 4.640 0.027 0.000 0.225 300 D C 0.829 177.092 176.300 -0.062 0.000 1.156 300 D CA -0.055 53.835 54.000 -0.183 0.000 0.874 300 D CB 0.894 41.694 40.800 -0.001 0.000 1.034 300 D HN 0.292 nan 8.370 nan 0.000 0.502 301 L N 2.685 123.869 121.223 -0.066 0.000 2.291 301 L HA -0.072 4.284 4.340 0.027 0.000 0.214 301 L C 2.435 179.492 176.870 0.312 0.000 1.120 301 L CA 1.143 56.084 54.840 0.169 0.000 0.799 301 L CB -0.526 41.637 42.059 0.173 0.000 0.925 301 L HN 0.483 nan 8.230 nan 0.000 0.446 302 T N -3.164 111.530 114.554 0.233 0.000 3.007 302 T HA -0.107 4.259 4.350 0.027 0.000 0.270 302 T C 1.664 176.366 174.700 0.003 0.000 1.107 302 T CA 0.769 62.907 62.100 0.063 0.000 1.118 302 T CB -0.021 68.886 68.868 0.066 0.000 0.889 302 T HN 0.131 nan 8.240 nan 0.000 0.506 303 K N 0.043 120.480 120.400 0.062 0.000 2.360 303 K HA 0.449 4.785 4.320 0.027 0.000 0.196 303 K C 1.727 178.357 176.600 0.050 0.000 1.049 303 K CA 0.107 56.420 56.287 0.044 0.000 1.049 303 K CB 0.252 32.783 32.500 0.052 0.000 0.881 303 K HN 0.447 nan 8.250 nan 0.000 0.542 304 I N 0.029 120.650 120.570 0.085 0.000 2.810 304 I HA 0.005 4.191 4.170 0.027 0.000 0.262 304 I C 1.183 177.370 176.117 0.116 0.000 1.131 304 I CA 0.378 61.736 61.300 0.097 0.000 1.453 304 I CB 0.220 38.294 38.000 0.122 0.000 1.161 304 I HN -0.104 nan 8.210 nan 0.000 0.444 305 L N -0.301 121.030 121.223 0.180 0.000 2.902 305 L HA 0.331 4.688 4.340 0.027 0.000 0.229 305 L C -0.395 176.553 176.870 0.131 0.000 1.324 305 L CA -0.523 54.469 54.840 0.254 0.000 1.230 305 L CB 0.284 42.618 42.059 0.459 0.000 2.134 305 L HN -0.059 nan 8.230 nan 0.000 0.567 306 D N -0.629 119.865 120.400 0.156 0.000 2.420 306 D HA 0.270 4.926 4.640 0.027 0.000 0.255 306 D C -2.134 174.005 176.300 -0.268 0.000 1.185 306 D CA -1.922 52.054 54.000 -0.040 0.000 0.904 306 D CB 1.442 42.294 40.800 0.085 0.000 1.102 306 D HN -0.000 nan 8.370 nan 0.000 0.534 307 P HA -0.037 nan 4.420 nan 0.000 0.236 307 P C 0.831 177.907 177.300 -0.373 0.000 1.172 307 P CA 0.590 63.036 63.100 -1.091 0.000 0.759 307 P CB 0.363 31.223 31.700 -1.400 0.000 0.843 308 K N -1.064 119.199 120.400 -0.228 0.000 2.367 308 K HA 0.081 4.417 4.320 0.027 0.000 0.194 308 K C 0.881 177.423 176.600 -0.095 0.000 1.027 308 K CA -0.072 56.139 56.287 -0.125 0.000 1.075 308 K CB 0.250 32.687 32.500 -0.105 0.000 0.845 308 K HN 0.164 nan 8.250 nan 0.000 0.529 309 R N 3.043 123.472 120.500 -0.118 0.000 2.291 309 R HA -0.028 4.329 4.340 0.027 0.000 0.333 309 R C -0.206 176.018 176.300 -0.126 0.000 1.082 309 R CA 0.186 56.173 56.100 -0.187 0.000 0.948 309 R CB 0.250 30.307 30.300 -0.406 0.000 1.009 309 R HN -0.009 nan 8.270 nan 0.000 0.460 310 D N 3.894 124.231 120.400 -0.105 0.000 2.424 310 D HA 0.050 4.706 4.640 0.027 0.000 0.220 310 D C 1.107 177.359 176.300 -0.080 0.000 1.150 310 D CA 0.128 54.088 54.000 -0.067 0.000 0.831 310 D CB 0.572 41.346 40.800 -0.043 0.000 0.981 310 D HN 0.460 nan 8.370 nan 0.000 0.500 311 A N 0.834 123.578 122.820 -0.127 0.000 1.859 311 A HA -0.175 4.161 4.320 0.027 0.000 0.217 311 A C 1.957 179.513 177.584 -0.047 0.000 1.198 311 A CA 1.700 53.676 52.037 -0.102 0.000 0.629 311 A CB -0.746 18.152 19.000 -0.169 0.000 0.830 311 A HN 0.346 nan 8.150 nan 0.000 0.446 312 L N -0.697 120.500 121.223 -0.043 0.000 2.162 312 L HA 0.110 4.466 4.340 0.027 0.000 0.205 312 L C 2.232 179.086 176.870 -0.027 0.000 1.086 312 L CA 1.237 56.084 54.840 0.012 0.000 0.778 312 L CB -0.553 41.541 42.059 0.058 0.000 0.928 312 L HN 0.395 nan 8.230 nan 0.000 0.446 313 L N -0.346 120.842 121.223 -0.059 0.000 2.043 313 L HA -0.177 4.180 4.340 0.027 0.000 0.212 313 L C 2.323 179.142 176.870 -0.085 0.000 1.075 313 L CA 1.499 56.271 54.840 -0.113 0.000 0.752 313 L CB -1.198 40.818 42.059 -0.073 0.000 0.891 313 L HN 0.487 nan 8.230 nan 0.000 0.432 314 G N -1.275 107.495 108.800 -0.051 0.000 2.598 314 G HA2 -0.026 3.951 3.960 0.027 0.000 0.215 314 G HA3 -0.026 3.951 3.960 0.027 0.000 0.215 314 G C 1.330 176.214 174.900 -0.027 0.000 1.131 314 G CA 0.615 45.693 45.100 -0.037 0.000 0.785 314 G HN 0.468 nan 8.290 nan 0.000 0.539 315 A N -0.262 122.545 122.820 -0.022 0.000 2.348 315 A HA 0.586 4.922 4.320 0.027 0.000 0.224 315 A C 0.860 178.440 177.584 -0.007 0.000 1.227 315 A CA -0.351 51.681 52.037 -0.008 0.000 0.885 315 A CB 0.080 19.085 19.000 0.008 0.000 0.933 315 A HN 0.263 nan 8.150 nan 0.000 0.506 316 L N 0.081 121.291 121.223 -0.022 0.000 2.439 316 L HA 0.224 4.580 4.340 0.027 0.000 0.261 316 L C 0.038 176.913 176.870 0.009 0.000 1.153 316 L CA -0.777 54.057 54.840 -0.010 0.000 0.808 316 L CB 0.516 42.536 42.059 -0.065 0.000 1.126 316 L HN 0.165 nan 8.230 nan 0.000 0.460 317 D N 0.916 121.343 120.400 0.044 0.000 2.358 317 D HA 0.101 4.757 4.640 0.027 0.000 0.258 317 D C 0.643 176.982 176.300 0.064 0.000 1.223 317 D CA 0.060 54.093 54.000 0.054 0.000 0.886 317 D CB 1.842 42.700 40.800 0.096 0.000 1.120 317 D HN 0.614 nan 8.370 nan 0.000 0.482 318 A N 3.530 126.380 122.820 0.051 0.000 2.070 318 A HA -0.033 4.303 4.320 0.027 0.000 0.220 318 A C 1.966 179.614 177.584 0.108 0.000 1.159 318 A CA 1.498 53.571 52.037 0.059 0.000 0.656 318 A CB -0.282 18.745 19.000 0.045 0.000 0.800 318 A HN 0.643 nan 8.150 nan 0.000 0.453 319 G N -0.581 108.302 108.800 0.138 0.000 2.464 319 G HA2 0.307 4.283 3.960 0.027 0.000 0.217 319 G HA3 0.307 4.283 3.960 0.027 0.000 0.217 319 G C 0.903 175.966 174.900 0.272 0.000 1.138 319 G CA 0.794 46.019 45.100 0.208 0.000 0.793 319 G HN 0.787 nan 8.290 nan 0.000 0.539 329 H N 0.716 119.810 119.070 0.040 0.000 2.467 329 H HA 0.693 5.265 4.556 0.027 0.000 0.275 329 H C 0.484 175.814 175.328 0.005 0.000 1.131 329 H CA 0.240 56.301 56.048 0.021 0.000 0.989 329 H CB 0.661 30.438 29.762 0.026 0.000 1.696 329 H HN 0.668 nan 8.280 nan 0.000 0.574 330 A N -0.035 122.817 122.820 0.052 0.000 2.407 330 A HA 0.484 4.820 4.320 0.027 0.000 0.248 330 A C 1.666 179.173 177.584 -0.128 0.000 1.082 330 A CA 0.632 52.631 52.037 -0.063 0.000 0.785 330 A CB -0.242 18.677 19.000 -0.135 0.000 1.020 330 A HN 0.681 nan 8.150 nan 0.000 0.489 331 G N 0.512 109.198 108.800 -0.189 0.000 2.498 331 G HA2 -0.273 3.704 3.960 0.027 0.000 0.229 331 G HA3 -0.273 3.704 3.960 0.027 0.000 0.229 331 G C 0.409 175.276 174.900 -0.056 0.000 1.156 331 G CA 0.520 45.539 45.100 -0.135 0.000 0.680 331 G HN 0.988 nan 8.290 nan 0.000 0.512 332 Q N 1.608 121.398 119.800 -0.017 0.000 2.274 332 Q HA 0.353 4.709 4.340 0.027 0.000 0.280 332 Q C 0.552 176.560 176.000 0.014 0.000 1.047 332 Q CA 0.129 55.940 55.803 0.014 0.000 0.907 332 Q CB 0.625 29.402 28.738 0.065 0.000 1.171 332 Q HN 0.651 nan 8.270 nan 0.000 0.381 333 Q N 1.371 121.173 119.800 0.004 0.000 2.364 333 Q HA 0.250 4.607 4.340 0.027 0.000 0.267 333 Q C -0.873 175.128 176.000 0.001 0.000 0.999 333 Q CA -0.355 55.448 55.803 -0.000 0.000 0.886 333 Q CB 0.700 29.434 28.738 -0.005 0.000 1.243 333 Q HN 0.713 nan 8.270 nan 0.000 0.415 334 A N 4.260 127.075 122.820 -0.008 0.000 2.451 334 A HA 0.150 4.487 4.320 0.027 0.000 0.266 334 A C -0.437 177.136 177.584 -0.019 0.000 1.119 334 A CA -0.094 51.933 52.037 -0.017 0.000 0.786 334 A CB 0.124 19.105 19.000 -0.033 0.000 1.061 334 A HN 0.716 nan 8.150 nan 0.000 0.503 335 K N 4.370 124.759 120.400 -0.018 0.000 2.266 335 K HA 0.447 4.783 4.320 0.027 0.000 0.274 335 K C -0.776 175.810 176.600 -0.024 0.000 1.090 335 K CA -0.313 55.964 56.287 -0.018 0.000 0.925 335 K CB 0.113 32.606 32.500 -0.012 0.000 1.225 335 K HN 0.730 nan 8.250 nan 0.000 0.458 336 L N 3.808 125.016 121.223 -0.024 0.000 2.453 336 L HA 0.153 4.510 4.340 0.027 0.000 0.272 336 L C 0.403 177.258 176.870 -0.025 0.000 1.182 336 L CA 0.070 54.896 54.840 -0.024 0.000 0.858 336 L CB 0.525 42.571 42.059 -0.022 0.000 1.120 336 L HN 0.585 nan 8.230 nan 0.000 0.474 337 E N 3.849 124.031 120.200 -0.029 0.000 2.238 337 E HA 0.279 4.646 4.350 0.027 0.000 0.267 337 E C -1.761 174.814 176.600 -0.042 0.000 0.887 337 E CA -1.730 54.649 56.400 -0.034 0.000 0.769 337 E CB 1.918 31.596 29.700 -0.038 0.000 1.187 337 E HN 0.348 nan 8.360 nan 0.000 0.416 338 P HA -0.076 nan 4.420 nan 0.000 0.225 338 P C 0.303 177.556 177.300 -0.078 0.000 1.156 338 P CA 0.919 63.990 63.100 -0.049 0.000 0.787 338 P CB 0.358 32.036 31.700 -0.037 0.000 0.802 339 D N -1.085 119.266 120.400 -0.082 0.000 2.525 339 D HA 0.023 4.679 4.640 0.027 0.000 0.229 339 D C -0.292 175.929 176.300 -0.132 0.000 1.202 339 D CA -0.277 53.657 54.000 -0.110 0.000 0.828 339 D CB -0.951 39.803 40.800 -0.077 0.000 1.008 339 D HN -0.128 nan 8.370 nan 0.000 0.493 340 T N 3.130 117.606 114.554 -0.130 0.000 2.817 340 T HA 0.200 4.566 4.350 0.027 0.000 0.295 340 T C -2.275 172.302 174.700 -0.204 0.000 0.958 340 T CA -0.637 61.393 62.100 -0.117 0.000 1.157 340 T CB 0.927 69.753 68.868 -0.070 0.000 0.898 340 T HN 0.130 nan 8.240 nan 0.000 0.536 341 P HA 0.136 nan 4.420 nan 0.000 0.269 341 P C -0.153 177.058 177.300 -0.148 0.000 1.215 341 P CA -0.451 62.528 63.100 -0.203 0.000 0.780 341 P CB 0.276 31.927 31.700 -0.081 0.000 0.898 342 F N 1.412 121.377 119.950 0.024 0.000 2.563 342 F HA 0.445 4.988 4.527 0.027 0.000 0.363 342 F C 1.642 177.468 175.800 0.045 0.000 1.123 342 F CA 1.598 59.621 58.000 0.039 0.000 1.307 342 F CB -0.386 38.636 39.000 0.037 0.000 1.115 342 F HN 0.559 nan 8.300 nan 0.000 0.592 343 G N 1.801 110.767 108.800 0.277 0.000 2.352 343 G HA2 0.073 4.049 3.960 0.027 0.000 0.283 343 G HA3 0.073 4.049 3.960 0.027 0.000 0.283 343 G C -1.731 173.285 174.900 0.193 0.000 1.308 343 G CA -1.036 44.189 45.100 0.208 0.000 0.892 343 G HN 0.467 nan 8.290 nan 0.000 0.504 344 D N 1.262 121.780 120.400 0.196 0.000 2.551 344 D HA 0.584 5.241 4.640 0.027 0.000 0.223 344 D C 0.292 176.691 176.300 0.165 0.000 1.144 344 D CA 0.996 55.100 54.000 0.172 0.000 1.025 344 D CB -0.101 40.810 40.800 0.186 0.000 1.085 344 D HN 0.931 nan 8.370 nan 0.000 0.506 345 A N 2.856 125.768 122.820 0.153 0.000 2.520 345 A HA 0.470 4.807 4.320 0.027 0.000 0.298 345 A C -0.522 177.136 177.584 0.124 0.000 1.051 345 A CA -0.726 51.385 52.037 0.123 0.000 0.690 345 A CB 0.973 20.028 19.000 0.090 0.000 1.281 345 A HN 0.375 nan 8.150 nan 0.000 0.402 346 L N 1.527 122.803 121.223 0.089 0.000 2.540 346 L HA 0.443 4.799 4.340 0.027 0.000 0.276 346 L C 0.948 177.850 176.870 0.054 0.000 1.212 346 L CA 1.280 56.151 54.840 0.052 0.000 0.893 346 L CB 0.626 42.669 42.059 -0.027 0.000 1.138 346 L HN 1.114 nan 8.230 nan 0.000 0.491 347 G N 2.209 111.059 108.800 0.084 0.000 2.328 347 G HA2 0.361 4.337 3.960 0.027 0.000 0.299 347 G HA3 0.361 4.337 3.960 0.027 0.000 0.299 347 G C -1.223 173.774 174.900 0.161 0.000 1.435 347 G CA -0.382 44.772 45.100 0.089 0.000 0.865 347 G HN 0.564 nan 8.290 nan 0.000 0.601 348 V N -0.945 119.038 119.914 0.115 0.000 2.863 348 V HA 0.955 5.091 4.120 0.027 0.000 0.307 348 V C 1.091 177.236 176.094 0.085 0.000 1.061 348 V CA 0.393 62.759 62.300 0.110 0.000 1.024 348 V CB 0.809 32.644 31.823 0.020 0.000 1.049 348 V HN 2.927 nan 8.190 nan 0.000 0.471 349 G N 2.720 111.479 108.800 -0.069 0.000 2.712 349 G HA2 -0.051 3.926 3.960 0.027 0.000 0.686 349 G HA3 -0.051 3.926 3.960 0.027 0.000 0.686 349 G C -3.027 171.849 174.900 -0.040 0.000 1.321 349 G CA -0.498 44.522 45.100 -0.133 0.000 0.813 349 G HN 0.932 nan 8.290 nan 0.000 0.599 350 P HA 0.409 nan 4.420 nan 0.000 0.267 350 P C 1.104 178.367 177.300 -0.062 0.000 1.205 350 P CA 1.868 64.899 63.100 -0.115 0.000 0.765 350 P CB 0.911 32.411 31.700 -0.332 0.000 0.828 351 G N 2.202 110.997 108.800 -0.009 0.000 2.218 351 G HA2 -0.182 3.795 3.960 0.027 0.000 0.216 351 G HA3 -0.182 3.795 3.960 0.027 0.000 0.216 351 G C 0.173 175.258 174.900 0.308 0.000 0.994 351 G CA -0.454 44.669 45.100 0.039 0.000 0.637 351 G HN 0.560 nan 8.290 nan 0.000 0.505 352 R N -0.670 120.025 120.500 0.326 0.000 2.912 352 R HA 0.498 4.854 4.340 0.027 0.000 0.262 352 R C -0.704 175.771 176.300 0.292 0.000 1.057 352 R CA -1.036 55.242 56.100 0.296 0.000 0.981 352 R CB 0.582 31.045 30.300 0.271 0.000 1.201 352 R HN 0.023 nan 8.270 nan 0.000 0.484 353 N N 2.553 121.388 118.700 0.225 0.000 3.178 353 N HA -0.017 4.740 4.740 0.027 0.000 0.300 353 N C 0.616 176.282 175.510 0.259 0.000 1.242 353 N CA -0.248 52.910 53.050 0.179 0.000 1.192 353 N CB 0.114 38.737 38.487 0.226 0.000 1.463 353 N HN 0.610 nan 8.380 nan 0.000 0.539 354 W N 0.721 122.111 121.300 0.150 0.000 2.584 354 W HA 0.206 4.883 4.660 0.028 0.000 0.264 354 W C 0.403 177.021 176.519 0.164 0.000 1.264 354 W CA 0.627 58.056 57.345 0.139 0.000 1.306 354 W CB -0.598 28.900 29.460 0.062 0.000 1.110 354 W HN 0.289 nan 8.180 nan 0.000 0.606 355 A N 0.079 122.406 122.820 -0.822 0.000 1.988 355 A HA 0.084 4.420 4.320 0.027 0.000 0.198 355 A C 0.575 177.809 177.584 -0.583 0.000 1.507 355 A CA 0.580 52.040 52.037 -0.962 0.000 0.901 355 A CB -1.092 16.829 19.000 -1.798 0.000 1.007 355 A HN 0.421 nan 8.150 nan 0.000 0.502 356 H N -0.083 118.561 119.070 -0.710 0.000 2.496 356 H HA -0.117 4.455 4.556 0.027 0.000 0.323 356 H C -0.782 174.179 175.328 -0.612 0.000 1.054 356 H CA 0.103 55.733 56.048 -0.697 0.000 1.095 356 H CB -1.396 27.745 29.762 -1.035 0.000 1.595 356 H HN 0.184 nan 8.280 nan 0.000 0.388 357 V N 2.714 122.337 119.914 -0.485 0.000 2.521 357 V HA -0.008 4.128 4.120 0.027 0.000 0.286 357 V C 1.236 177.078 176.094 -0.420 0.000 1.034 357 V CA 0.860 62.941 62.300 -0.365 0.000 1.045 357 V CB 1.091 32.743 31.823 -0.285 0.000 0.974 357 V HN 0.881 nan 8.190 nan 0.000 0.480 358 N N 1.349 119.865 118.700 -0.307 0.000 2.143 358 N HA 0.110 4.866 4.740 0.027 0.000 0.222 358 N C -0.060 175.484 175.510 0.057 0.000 1.264 358 N CA 0.230 53.127 53.050 -0.255 0.000 0.897 358 N CB 0.866 39.164 38.487 -0.314 0.000 1.092 358 N HN 0.654 nan 8.380 nan 0.000 0.516 359 S N -0.433 115.290 115.700 0.037 0.000 2.570 359 S HA 0.754 5.240 4.470 0.027 0.000 0.270 359 S C -1.352 173.332 174.600 0.140 0.000 1.149 359 S CA -0.928 57.389 58.200 0.194 0.000 0.837 359 S CB 1.313 64.644 63.200 0.218 0.000 1.124 359 S HN 0.089 nan 8.310 nan 0.000 0.465 360 I N 0.935 121.630 120.570 0.208 0.000 2.686 360 I HA 0.792 4.979 4.170 0.027 0.000 0.295 360 I C -0.483 175.690 176.117 0.093 0.000 1.114 360 I CA -0.973 60.365 61.300 0.063 0.000 1.038 360 I CB 2.275 40.243 38.000 -0.053 0.000 1.238 360 I HN 1.013 nan 8.210 nan 0.000 0.420 361 A N 4.163 127.007 122.820 0.040 0.000 2.398 361 A HA 0.633 4.969 4.320 0.027 0.000 0.301 361 A C -1.874 175.707 177.584 -0.006 0.000 1.041 361 A CA -0.421 51.625 52.037 0.015 0.000 0.711 361 A CB 1.175 20.262 19.000 0.146 0.000 1.240 361 A HN 0.611 nan 8.150 nan 0.000 0.420 362 Y N 2.107 122.326 120.300 -0.135 0.000 2.341 362 Y HA 0.468 5.034 4.550 0.027 0.000 0.340 362 Y C -0.363 175.490 175.900 -0.079 0.000 0.997 362 Y CA -0.701 57.323 58.100 -0.128 0.000 1.149 362 Y CB 1.201 39.583 38.460 -0.131 0.000 1.171 362 Y HN 0.631 nan 8.280 nan 0.000 0.494 363 D N 5.309 125.299 120.400 -0.682 0.000 2.456 363 D HA 0.263 4.920 4.640 0.027 0.000 0.219 363 D C 0.687 176.503 176.300 -0.807 0.000 1.126 363 D CA 0.217 53.899 54.000 -0.530 0.000 0.890 363 D CB 1.124 41.760 40.800 -0.274 0.000 1.025 363 D HN 0.816 nan 8.370 nan 0.000 0.511 364 A N 4.393 126.824 122.820 -0.647 0.000 2.125 364 A HA -0.171 4.166 4.320 0.027 0.000 0.219 364 A C 1.958 179.435 177.584 -0.178 0.000 1.156 364 A CA 1.100 52.920 52.037 -0.361 0.000 0.671 364 A CB -0.128 18.861 19.000 -0.019 0.000 0.794 364 A HN 0.526 nan 8.150 nan 0.000 0.459 365 K N -0.276 120.028 120.400 -0.160 0.000 2.155 365 K HA -0.102 4.235 4.320 0.027 0.000 0.203 365 K C 0.408 176.969 176.600 -0.065 0.000 1.052 365 K CA 1.391 57.631 56.287 -0.078 0.000 0.948 365 K CB -0.031 32.438 32.500 -0.051 0.000 0.728 365 K HN 0.715 nan 8.250 nan 0.000 0.448 366 D N -0.991 119.350 120.400 -0.100 0.000 2.563 366 D HA -0.006 4.651 4.640 0.027 0.000 0.237 366 D C -0.577 175.683 176.300 -0.066 0.000 1.282 366 D CA -0.280 53.684 54.000 -0.060 0.000 0.816 366 D CB -0.074 40.703 40.800 -0.038 0.000 1.066 366 D HN -0.053 nan 8.370 nan 0.000 0.501 367 D N 0.490 120.814 120.400 -0.127 0.000 2.737 367 D HA -0.183 4.474 4.640 0.027 0.000 0.238 367 D C -0.834 175.477 176.300 0.018 0.000 1.157 367 D CA 1.199 55.190 54.000 -0.015 0.000 0.694 367 D CB -1.145 39.724 40.800 0.115 0.000 1.021 367 D HN 0.423 nan 8.370 nan 0.000 0.420 368 S N -0.783 114.821 115.700 -0.160 0.000 2.667 368 S HA 0.847 5.333 4.470 0.027 0.000 0.292 368 S C 0.123 174.601 174.600 -0.202 0.000 1.126 368 S CA -0.873 57.262 58.200 -0.109 0.000 0.881 368 S CB 1.944 65.057 63.200 -0.145 0.000 1.132 368 S HN 0.595 nan 8.310 nan 0.000 0.492 369 I N -1.180 119.232 120.570 -0.263 0.000 2.530 369 I HA 0.652 4.839 4.170 0.027 0.000 0.297 369 I C -1.143 174.777 176.117 -0.328 0.000 1.011 369 I CA -1.297 59.810 61.300 -0.323 0.000 1.107 369 I CB 1.379 39.038 38.000 -0.568 0.000 1.285 369 I HN 0.583 nan 8.210 nan 0.000 0.436 370 I N 6.161 126.592 120.570 -0.231 0.000 2.354 370 I HA 0.448 4.634 4.170 0.027 0.000 0.292 370 I C -0.500 175.540 176.117 -0.127 0.000 0.989 370 I CA -0.535 60.641 61.300 -0.206 0.000 1.188 370 I CB 1.618 39.590 38.000 -0.047 0.000 1.342 370 I HN 0.438 nan 8.210 nan 0.000 0.457 371 L N 4.778 125.908 121.223 -0.155 0.000 2.342 371 L HA 0.483 4.839 4.340 0.027 0.000 0.271 371 L C 0.056 176.893 176.870 -0.055 0.000 1.008 371 L CA -0.644 54.132 54.840 -0.107 0.000 0.818 371 L CB 2.005 43.967 42.059 -0.162 0.000 1.296 371 L HN 0.489 nan 8.230 nan 0.000 0.427 372 S N 1.015 116.687 115.700 -0.047 0.000 2.461 372 S HA 0.291 4.777 4.470 0.027 0.000 0.322 372 S C -0.382 174.148 174.600 -0.117 0.000 1.063 372 S CA -0.449 57.718 58.200 -0.056 0.000 1.120 372 S CB 1.001 64.166 63.200 -0.059 0.000 0.968 372 S HN 0.564 nan 8.310 nan 0.000 0.467 373 S N 4.684 120.327 115.700 -0.095 0.000 2.410 373 S HA 0.297 4.784 4.470 0.027 0.000 0.304 373 S C 1.302 175.833 174.600 -0.116 0.000 1.095 373 S CA -0.709 57.408 58.200 -0.139 0.000 1.089 373 S CB 0.500 63.647 63.200 -0.089 0.000 0.968 373 S HN 0.890 nan 8.310 nan 0.000 0.480 374 R N 3.435 123.807 120.500 -0.213 0.000 2.103 374 R HA -0.130 4.227 4.340 0.027 0.000 0.242 374 R C 0.863 177.181 176.300 0.030 0.000 1.142 374 R CA 2.006 57.992 56.100 -0.190 0.000 0.960 374 R CB -0.263 29.786 30.300 -0.418 0.000 0.858 374 R HN 0.854 nan 8.270 nan 0.000 0.439 375 H N -1.744 117.285 119.070 -0.067 0.000 2.529 375 H HA 0.159 4.732 4.556 0.027 0.000 0.277 375 H C 1.041 176.371 175.328 0.003 0.000 1.004 375 H CA -0.330 55.700 56.048 -0.030 0.000 1.167 375 H CB 0.826 30.569 29.762 -0.032 0.000 1.445 375 H HN 0.210 nan 8.280 nan 0.000 0.554 376 Q N -0.599 119.280 119.800 0.131 0.000 2.330 376 Q HA 0.258 4.614 4.340 0.027 0.000 0.254 376 Q C 0.999 177.154 176.000 0.258 0.000 0.777 376 Q CA 0.715 56.619 55.803 0.168 0.000 0.972 376 Q CB 2.505 31.392 28.738 0.247 0.000 1.236 376 Q HN 0.487 nan 8.270 nan 0.000 0.508 377 G N 0.478 109.372 108.800 0.157 0.000 2.298 377 G HA2 -0.021 3.956 3.960 0.027 0.000 0.309 377 G HA3 -0.021 3.956 3.960 0.027 0.000 0.309 377 G C -1.508 173.445 174.900 0.088 0.000 1.279 377 G CA -0.443 44.732 45.100 0.125 0.000 1.042 377 G HN -0.023 nan 8.290 nan 0.000 0.480 378 V N 0.699 120.669 119.914 0.093 0.000 2.459 378 V HA 0.741 4.878 4.120 0.027 0.000 0.295 378 V C 0.491 176.652 176.094 0.113 0.000 1.029 378 V CA -0.002 62.358 62.300 0.100 0.000 0.874 378 V CB 1.018 32.931 31.823 0.151 0.000 0.985 378 V HN 1.805 nan 8.190 nan 0.000 0.438 379 V N 1.966 121.849 119.914 -0.051 0.000 2.841 379 V HA 0.694 4.830 4.120 0.027 0.000 0.310 379 V C -0.702 175.026 176.094 -0.611 0.000 1.090 379 V CA -1.080 61.068 62.300 -0.255 0.000 0.930 379 V CB 1.857 33.579 31.823 -0.169 0.000 1.014 379 V HN 0.855 nan 8.190 nan 0.000 0.425 380 K N 3.940 123.657 120.400 -1.139 0.000 2.211 380 K HA 0.739 5.075 4.320 0.027 0.000 0.275 380 K C -1.229 175.019 176.600 -0.587 0.000 1.024 380 K CA -0.653 55.001 56.287 -1.055 0.000 0.887 380 K CB 1.277 32.774 32.500 -1.671 0.000 1.084 380 K HN 0.844 nan 8.250 nan 0.000 0.463 381 I N 2.959 123.294 120.570 -0.392 0.000 2.530 381 I HA 0.351 4.538 4.170 0.027 0.000 0.297 381 I C 0.609 176.663 176.117 -0.105 0.000 1.011 381 I CA -1.091 60.088 61.300 -0.202 0.000 1.107 381 I CB 2.107 40.022 38.000 -0.142 0.000 1.285 381 I HN 0.770 nan 8.210 nan 0.000 0.436 382 G N 2.400 111.212 108.800 0.020 0.000 2.528 382 G HA2 0.263 4.239 3.960 0.027 0.000 0.289 382 G HA3 0.263 4.239 3.960 0.027 0.000 0.289 382 G C 0.617 175.685 174.900 0.280 0.000 1.192 382 G CA -0.365 44.784 45.100 0.081 0.000 0.921 382 G HN 0.672 nan 8.290 nan 0.000 0.512 383 R N 0.241 120.887 120.500 0.243 0.000 2.117 383 R HA -0.158 4.198 4.340 0.027 0.000 0.243 383 R C 1.976 178.326 176.300 0.083 0.000 1.143 383 R CA 2.300 58.543 56.100 0.238 0.000 0.968 383 R CB -0.495 29.894 30.300 0.149 0.000 0.863 383 R HN 0.656 nan 8.270 nan 0.000 0.444 384 D N 0.158 120.596 120.400 0.063 0.000 2.392 384 D HA -0.130 4.526 4.640 0.027 0.000 0.228 384 D C -0.066 176.244 176.300 0.017 0.000 1.003 384 D CA 0.491 54.500 54.000 0.016 0.000 0.917 384 D CB 0.032 40.841 40.800 0.015 0.000 0.890 384 D HN 0.184 nan 8.370 nan 0.000 0.532 385 K N -1.242 119.204 120.400 0.077 0.000 3.391 385 K HA -0.144 4.192 4.320 0.027 0.000 0.307 385 K C -0.511 176.139 176.600 0.084 0.000 1.304 385 K CA 0.590 56.941 56.287 0.105 0.000 0.904 385 K CB -2.087 30.414 32.500 0.002 0.000 1.293 385 K HN 0.417 nan 8.250 nan 0.000 0.470 386 Q N 0.348 120.182 119.800 0.057 0.000 2.245 386 Q HA 0.400 4.756 4.340 0.027 0.000 0.256 386 Q C 0.212 176.208 176.000 -0.007 0.000 0.942 386 Q CA -0.687 55.130 55.803 0.023 0.000 0.896 386 Q CB 1.837 30.581 28.738 0.011 0.000 1.272 386 Q HN -0.011 nan 8.270 nan 0.000 0.442 387 V N 4.002 123.900 119.914 -0.027 0.000 2.529 387 V HA -0.031 4.105 4.120 0.027 0.000 0.292 387 V C 1.235 177.271 176.094 -0.095 0.000 1.028 387 V CA 0.271 62.520 62.300 -0.086 0.000 1.074 387 V CB 0.371 32.146 31.823 -0.080 0.000 0.958 387 V HN 0.594 nan 8.190 nan 0.000 0.481 388 K N 4.578 124.871 120.400 -0.178 0.000 2.202 388 K HA 0.179 4.515 4.320 0.027 0.000 0.201 388 K C 0.208 176.808 176.600 -0.001 0.000 1.051 388 K CA 0.808 57.021 56.287 -0.123 0.000 0.977 388 K CB 0.458 32.841 32.500 -0.195 0.000 0.792 388 K HN 0.874 nan 8.250 nan 0.000 0.469 389 W N -0.560 120.695 121.300 -0.075 0.000 3.153 389 W HA 0.541 5.217 4.660 0.027 0.000 0.316 389 W C -1.519 174.912 176.519 -0.146 0.000 1.255 389 W CA -0.977 56.306 57.345 -0.103 0.000 1.192 389 W CB 0.466 29.881 29.460 -0.075 0.000 1.400 389 W HN -0.323 nan 8.180 nan 0.000 0.568 390 I N 2.555 123.276 120.570 0.252 0.000 2.498 390 I HA 0.333 4.519 4.170 0.027 0.000 0.290 390 I C -1.096 175.095 176.117 0.123 0.000 1.032 390 I CA -1.030 60.307 61.300 0.060 0.000 1.073 390 I CB 2.220 39.964 38.000 -0.427 0.000 1.251 390 I HN 0.247 nan 8.210 nan 0.000 0.426 391 L N 6.833 128.159 121.223 0.172 0.000 2.301 391 L HA 0.864 5.221 4.340 0.027 0.000 0.278 391 L C -0.398 176.494 176.870 0.036 0.000 1.022 391 L CA 0.188 55.077 54.840 0.083 0.000 0.854 391 L CB 0.603 42.665 42.059 0.004 0.000 1.226 391 L HN 0.782 nan 8.230 nan 0.000 0.429 392 A N 5.499 128.254 122.820 -0.107 0.000 2.597 392 A HA 0.768 5.105 4.320 0.027 0.000 0.292 392 A C -3.038 174.125 177.584 -0.702 0.000 1.057 392 A CA -1.010 50.897 52.037 -0.217 0.000 0.674 392 A CB 1.024 20.140 19.000 0.193 0.000 1.278 392 A HN 0.391 nan 8.150 nan 0.000 0.416 393 P HA 0.093 nan 4.420 nan 0.000 0.268 393 P C 0.950 178.237 177.300 -0.022 0.000 1.205 393 P CA 0.668 63.487 63.100 -0.469 0.000 0.771 393 P CB 1.027 32.700 31.700 -0.046 0.000 0.858 394 S N 1.867 117.577 115.700 0.016 0.000 2.481 394 S HA -0.103 4.384 4.470 0.027 0.000 0.231 394 S C 0.910 175.661 174.600 0.252 0.000 0.996 394 S CA 0.273 58.596 58.200 0.206 0.000 0.942 394 S CB -0.425 62.841 63.200 0.110 0.000 0.768 394 S HN 0.467 nan 8.310 nan 0.000 0.520 395 K N 1.163 121.632 120.400 0.116 0.000 2.489 395 K HA 0.277 4.614 4.320 0.027 0.000 0.278 395 K C 1.366 177.913 176.600 -0.089 0.000 1.000 395 K CA 0.973 57.281 56.287 0.035 0.000 1.012 395 K CB -0.298 32.215 32.500 0.022 0.000 0.903 395 K HN 0.404 nan 8.250 nan 0.000 0.485 396 G N 3.597 112.345 108.800 -0.088 0.000 2.320 396 G HA2 -0.277 3.699 3.960 0.027 0.000 0.242 396 G HA3 -0.277 3.699 3.960 0.027 0.000 0.242 396 G C -0.336 174.447 174.900 -0.196 0.000 1.033 396 G CA 0.242 45.226 45.100 -0.193 0.000 0.620 396 G HN 0.724 nan 8.290 nan 0.000 0.517 397 W N 2.598 123.904 121.300 0.009 0.000 2.253 397 W HA 0.579 5.255 4.660 0.027 0.000 0.322 397 W C 0.767 177.291 176.519 0.009 0.000 1.342 397 W CA -0.521 56.830 57.345 0.010 0.000 1.218 397 W CB 0.557 30.019 29.460 0.004 0.000 1.205 397 W HN 0.110 nan 8.180 nan 0.000 0.551 398 E N 2.088 122.451 120.200 0.271 0.000 2.299 398 E HA 0.257 4.623 4.350 0.027 0.000 0.260 398 E C -0.565 176.118 176.600 0.139 0.000 0.944 398 E CA -1.328 55.164 56.400 0.154 0.000 0.815 398 E CB 1.343 31.100 29.700 0.095 0.000 1.252 398 E HN 0.371 nan 8.360 nan 0.000 0.418 399 K N 0.655 121.107 120.400 0.088 0.000 2.382 399 K HA 0.179 4.516 4.320 0.027 0.000 0.275 399 K C -1.754 174.881 176.600 0.059 0.000 1.009 399 K CA -0.891 55.434 56.287 0.063 0.000 0.970 399 K CB 0.217 32.743 32.500 0.043 0.000 0.934 399 K HN 0.162 nan 8.250 nan 0.000 0.479 400 P HA 0.045 nan 4.420 nan 0.000 0.251 400 P C 0.826 178.145 177.300 0.031 0.000 1.223 400 P CA 0.399 63.520 63.100 0.036 0.000 0.796 400 P CB 0.261 31.977 31.700 0.026 0.000 1.068 401 L N -0.235 121.021 121.223 0.054 0.000 2.156 401 L HA -0.038 4.318 4.340 0.027 0.000 0.208 401 L C 2.616 179.451 176.870 -0.059 0.000 1.095 401 L CA 1.101 55.944 54.840 0.006 0.000 0.770 401 L CB -1.026 41.088 42.059 0.092 0.000 0.914 401 L HN -0.066 nan 8.230 nan 0.000 0.439 402 A N 0.568 123.410 122.820 0.036 0.000 1.958 402 A HA -0.284 4.053 4.320 0.027 0.000 0.221 402 A C 2.475 180.042 177.584 -0.029 0.000 1.178 402 A CA 2.292 54.345 52.037 0.026 0.000 0.642 402 A CB -0.775 18.283 19.000 0.097 0.000 0.816 402 A HN 0.540 nan 8.150 nan 0.000 0.453 403 S N -1.282 114.410 115.700 -0.014 0.000 2.555 403 S HA -0.017 4.470 4.470 0.027 0.000 0.230 403 S C 1.410 175.995 174.600 -0.025 0.000 0.978 403 S CA 1.021 59.213 58.200 -0.012 0.000 0.934 403 S CB -0.052 63.149 63.200 0.002 0.000 0.766 403 S HN 0.448 nan 8.310 nan 0.000 0.533 404 K N 0.931 121.295 120.400 -0.059 0.000 2.379 404 K HA 0.354 4.691 4.320 0.027 0.000 0.194 404 K C 0.421 176.987 176.600 -0.057 0.000 1.031 404 K CA -0.160 56.100 56.287 -0.046 0.000 1.037 404 K CB -0.442 32.018 32.500 -0.068 0.000 0.824 404 K HN 0.443 nan 8.250 nan 0.000 0.516 405 L N 2.236 123.376 121.223 -0.137 0.000 2.578 405 L HA -0.026 4.331 4.340 0.027 0.000 0.279 405 L C 0.461 177.307 176.870 -0.040 0.000 1.227 405 L CA -0.021 54.734 54.840 -0.142 0.000 0.900 405 L CB 0.009 41.964 42.059 -0.173 0.000 1.144 405 L HN -0.057 nan 8.230 nan 0.000 0.496 406 L N 4.798 126.012 121.223 -0.015 0.000 2.380 406 L HA 0.178 4.535 4.340 0.027 0.000 0.273 406 L C 0.317 177.202 176.870 0.025 0.000 1.138 406 L CA -0.130 54.696 54.840 -0.024 0.000 0.832 406 L CB 0.332 42.330 42.059 -0.102 0.000 1.124 406 L HN 0.537 nan 8.230 nan 0.000 0.454 407 K N 4.428 124.818 120.400 -0.017 0.000 2.234 407 K HA 0.341 4.677 4.320 0.027 0.000 0.277 407 K C -2.366 174.166 176.600 -0.113 0.000 1.038 407 K CA -1.781 54.490 56.287 -0.027 0.000 0.888 407 K CB 1.029 33.509 32.500 -0.033 0.000 1.091 407 K HN 0.226 nan 8.250 nan 0.000 0.467 408 P HA -0.003 nan 4.420 nan 0.000 0.271 408 P C -0.820 176.242 177.300 -0.396 0.000 1.216 408 P CA -0.437 62.301 63.100 -0.604 0.000 0.776 408 P CB 0.797 31.749 31.700 -1.246 0.000 0.881 409 V N -0.800 118.919 119.914 -0.326 0.000 3.114 409 V HA 0.665 4.801 4.120 0.027 0.000 0.308 409 V C -0.698 175.333 176.094 -0.104 0.000 1.168 409 V CA -1.183 61.015 62.300 -0.170 0.000 1.015 409 V CB 2.072 33.839 31.823 -0.094 0.000 1.050 409 V HN 0.495 nan 8.190 nan 0.000 0.433 410 D N 2.294 122.658 120.400 -0.060 0.000 2.478 410 D HA 0.595 5.252 4.640 0.027 0.000 0.274 410 D C 1.178 177.479 176.300 0.003 0.000 1.234 410 D CA 0.039 54.031 54.000 -0.014 0.000 1.069 410 D CB 1.040 41.831 40.800 -0.014 0.000 1.113 410 D HN 0.900 nan 8.370 nan 0.000 0.571 411 A N -0.554 122.274 122.820 0.014 0.000 2.121 411 A HA -0.135 4.202 4.320 0.027 0.000 0.218 411 A C 1.388 178.977 177.584 0.009 0.000 1.154 411 A CA 0.778 52.825 52.037 0.017 0.000 0.679 411 A CB -0.710 18.302 19.000 0.020 0.000 0.795 411 A HN 0.533 nan 8.150 nan 0.000 0.458 412 N N -0.892 117.809 118.700 0.001 0.000 2.353 412 N HA 0.133 4.890 4.740 0.027 0.000 0.185 412 N C 1.158 176.664 175.510 -0.007 0.000 1.098 412 N CA 1.016 54.065 53.050 -0.002 0.000 0.872 412 N CB 0.404 38.889 38.487 -0.004 0.000 0.970 412 N HN 0.619 nan 8.380 nan 0.000 0.467 413 G N 0.927 109.720 108.800 -0.011 0.000 2.159 413 G HA2 -0.251 3.726 3.960 0.027 0.000 0.227 413 G HA3 -0.251 3.726 3.960 0.027 0.000 0.227 413 G C -0.140 174.743 174.900 -0.028 0.000 0.986 413 G CA -0.268 44.820 45.100 -0.019 0.000 0.651 413 G HN 0.276 nan 8.290 nan 0.000 0.523 414 K N 1.233 121.616 120.400 -0.029 0.000 2.205 414 K HA 0.428 4.764 4.320 0.027 0.000 0.279 414 K C -2.441 174.128 176.600 -0.051 0.000 1.027 414 K CA -1.891 54.377 56.287 -0.032 0.000 0.932 414 K CB 1.159 33.645 32.500 -0.024 0.000 1.032 414 K HN -0.022 nan 8.250 nan 0.000 0.466 415 P HA -0.091 nan 4.420 nan 0.000 0.263 415 P C -0.462 176.789 177.300 -0.082 0.000 1.168 415 P CA 0.681 63.737 63.100 -0.072 0.000 0.759 415 P CB 0.332 32.004 31.700 -0.048 0.000 0.782 416 I N 2.182 122.672 120.570 -0.133 0.000 2.428 416 I HA 0.177 4.363 4.170 0.027 0.000 0.296 416 I C 0.626 176.692 176.117 -0.085 0.000 0.985 416 I CA -0.219 61.006 61.300 -0.126 0.000 1.260 416 I CB 1.230 39.091 38.000 -0.231 0.000 1.389 416 I HN 0.164 nan 8.210 nan 0.000 0.484 417 T N 4.971 119.504 114.554 -0.034 0.000 2.744 417 T HA 0.443 4.809 4.350 0.027 0.000 0.291 417 T C -0.610 174.111 174.700 0.036 0.000 0.957 417 T CA -0.322 61.779 62.100 0.002 0.000 1.002 417 T CB 0.314 69.185 68.868 0.006 0.000 0.919 417 T HN 0.569 nan 8.240 nan 0.000 0.468 418 c N 3.926 122.573 118.600 0.077 0.000 2.898 418 c HA 0.637 5.223 4.570 0.027 0.000 0.304 418 c C 0.431 174.604 174.090 0.137 0.000 1.237 418 c CA -1.664 54.750 56.329 0.142 0.000 1.529 418 c CB 1.263 43.941 42.510 0.279 0.000 2.021 418 c HN 0.996 nan 8.230 nan 0.000 0.474 419 N N 0.770 119.545 118.700 0.125 0.000 2.327 419 N HA 0.124 4.880 4.740 0.027 0.000 0.257 419 N C 0.800 176.390 175.510 0.133 0.000 1.281 419 N CA -0.197 52.914 53.050 0.102 0.000 0.942 419 N CB 0.178 38.705 38.487 0.066 0.000 1.199 419 N HN 0.857 nan 8.380 nan 0.000 0.532 420 E N -1.171 119.090 120.200 0.101 0.000 2.268 420 E HA -0.167 4.199 4.350 0.027 0.000 0.195 420 E C 0.144 176.815 176.600 0.119 0.000 0.995 420 E CA 0.974 57.433 56.400 0.098 0.000 0.836 420 E CB -0.374 29.370 29.700 0.073 0.000 0.763 420 E HN 0.471 nan 8.360 nan 0.000 0.491 421 N N 0.563 119.350 118.700 0.145 0.000 2.461 421 N HA 0.050 4.807 4.740 0.027 0.000 0.188 421 N C 0.937 176.676 175.510 0.383 0.000 1.134 421 N CA 0.963 54.138 53.050 0.208 0.000 0.878 421 N CB 0.923 39.507 38.487 0.163 0.000 0.972 421 N HN 0.454 nan 8.380 nan 0.000 0.456 422 G N 0.556 109.599 108.800 0.404 0.000 2.136 422 G HA2 -0.259 3.717 3.960 0.027 0.000 0.242 422 G HA3 -0.259 3.717 3.960 0.027 0.000 0.242 422 G C -0.284 175.026 174.900 0.683 0.000 0.989 422 G CA -0.100 45.450 45.100 0.750 0.000 0.682 422 G HN 0.327 nan 8.290 nan 0.000 0.522 423 L N 1.731 123.088 121.223 0.223 0.000 2.278 423 L HA 0.684 5.040 4.340 0.027 0.000 0.287 423 L C 0.648 177.558 176.870 0.067 0.000 1.072 423 L CA -0.789 53.961 54.840 -0.150 0.000 0.819 423 L CB 0.422 42.252 42.059 -0.382 0.000 1.176 423 L HN 0.255 nan 8.230 nan 0.000 0.435 424 c N 3.465 122.138 118.600 0.121 0.000 2.358 424 c HA 0.512 5.098 4.570 0.027 0.000 0.354 424 c C 0.209 174.335 174.090 0.059 0.000 1.183 424 c CA -0.876 55.523 56.329 0.117 0.000 2.150 424 c CB 0.995 43.606 42.510 0.169 0.000 2.361 424 c HN 0.743 nan 8.230 nan 0.000 0.535 425 E N 1.687 121.911 120.200 0.041 0.000 2.197 425 E HA 0.229 4.595 4.350 0.027 0.000 0.281 425 E C -0.498 176.114 176.600 0.020 0.000 0.995 425 E CA -0.216 56.197 56.400 0.022 0.000 0.808 425 E CB 0.528 30.236 29.700 0.013 0.000 1.093 425 E HN 0.629 nan 8.360 nan 0.000 0.394 426 N N 1.370 120.078 118.700 0.015 0.000 2.738 426 N HA -0.189 4.567 4.740 0.027 0.000 0.249 426 N C -1.268 174.252 175.510 0.017 0.000 1.047 426 N CA 1.087 54.143 53.050 0.009 0.000 0.707 426 N CB -1.148 37.340 38.487 0.002 0.000 0.937 426 N HN 0.357 nan 8.380 nan 0.000 0.545 427 S N -1.240 114.480 115.700 0.033 0.000 2.543 427 S HA 0.309 4.796 4.470 0.027 0.000 0.274 427 S C -0.157 174.484 174.600 0.069 0.000 1.149 427 S CA -0.656 57.578 58.200 0.056 0.000 0.866 427 S CB 1.175 64.424 63.200 0.081 0.000 1.111 427 S HN 0.041 nan 8.310 nan 0.000 0.457 428 D N 1.439 121.874 120.400 0.059 0.000 2.347 428 D HA 0.095 4.752 4.640 0.027 0.000 0.215 428 D C 0.386 176.727 176.300 0.069 0.000 0.976 428 D CA 0.404 54.424 54.000 0.034 0.000 0.884 428 D CB -0.058 40.729 40.800 -0.022 0.000 0.915 428 D HN 0.482 nan 8.370 nan 0.000 0.526 429 F N 1.667 121.605 119.950 -0.020 0.000 2.572 429 F HA 0.127 4.670 4.527 0.028 0.000 0.370 429 F C 0.350 176.148 175.800 -0.004 0.000 1.103 429 F CA 0.299 58.281 58.000 -0.031 0.000 1.286 429 F CB 0.548 39.506 39.000 -0.070 0.000 1.105 429 F HN -0.279 nan 8.300 nan 0.000 0.583 430 D N 4.516 124.614 120.400 -0.503 0.000 2.736 430 D HA 0.268 4.924 4.640 0.027 0.000 0.223 430 D C -0.878 175.169 176.300 -0.423 0.000 1.231 430 D CA -0.444 53.465 54.000 -0.152 0.000 0.818 430 D CB 1.066 41.953 40.800 0.146 0.000 1.587 430 D HN 0.202 nan 8.370 nan 0.000 0.463 431 F N 0.239 120.250 119.950 0.102 0.000 2.331 431 F HA 0.347 4.891 4.527 0.028 0.000 0.293 431 F C 1.650 177.320 175.800 -0.218 0.000 1.277 431 F CA -0.130 57.810 58.000 -0.100 0.000 1.204 431 F CB 0.371 39.286 39.000 -0.142 0.000 1.374 431 F HN 0.186 nan 8.300 nan 0.000 0.520 432 T N -2.209 112.236 114.554 -0.182 0.000 2.918 432 T HA 0.662 5.028 4.350 0.027 0.000 0.286 432 T C -1.478 172.911 174.700 -0.519 0.000 1.026 432 T CA -0.642 61.361 62.100 -0.161 0.000 1.031 432 T CB 1.087 69.977 68.868 0.037 0.000 1.046 432 T HN 0.338 nan 8.240 nan 0.000 0.479 433 Y N 0.567 120.924 120.300 0.094 0.000 2.386 433 Y HA 0.424 4.990 4.550 0.027 0.000 0.334 433 Y C 0.960 176.919 175.900 0.099 0.000 1.002 433 Y CA -0.518 57.628 58.100 0.076 0.000 1.068 433 Y CB 1.874 40.343 38.460 0.016 0.000 1.203 433 Y HN 1.135 nan 8.280 nan 0.000 0.443 434 T N -0.098 114.582 114.554 0.210 0.000 3.852 434 T HA -0.260 4.107 4.350 0.027 0.000 0.361 434 T C -0.159 174.651 174.700 0.184 0.000 0.759 434 T CA 0.878 63.081 62.100 0.172 0.000 1.899 434 T CB -1.434 67.558 68.868 0.207 0.000 1.822 434 T HN 0.727 nan 8.240 nan 0.000 0.778 435 Q N 0.550 120.425 119.800 0.126 0.000 2.318 435 Q HA 0.560 4.917 4.340 0.027 0.000 0.222 435 Q C -0.377 175.644 176.000 0.035 0.000 1.003 435 Q CA 0.001 55.926 55.803 0.203 0.000 0.936 435 Q CB 0.654 29.476 28.738 0.140 0.000 1.204 435 Q HN 0.828 nan 8.270 nan 0.000 0.524 436 H N -0.990 118.128 119.070 0.080 0.000 2.908 436 H HA 0.296 4.869 4.556 0.028 0.000 0.350 436 H C -0.655 174.586 175.328 -0.145 0.000 1.217 436 H CA 0.335 56.365 56.048 -0.030 0.000 1.168 436 H CB 1.464 31.168 29.762 -0.097 0.000 1.891 436 H HN 0.880 nan 8.280 nan 0.000 0.566 437 T N -1.091 113.340 114.554 -0.206 0.000 3.219 437 T HA -0.213 4.154 4.350 0.027 0.000 0.433 437 T C 0.047 174.337 174.700 -0.684 0.000 0.771 437 T CA 0.279 61.884 62.100 -0.825 0.000 2.178 437 T CB -1.899 66.148 68.868 -1.369 0.000 1.666 437 T HN 0.879 nan 8.240 nan 0.000 0.607 438 A N 3.424 126.084 122.820 -0.266 0.000 2.922 438 A HA 0.565 4.902 4.320 0.027 0.000 0.298 438 A C 0.424 178.152 177.584 0.240 0.000 1.588 438 A CA -0.779 51.264 52.037 0.010 0.000 1.288 438 A CB -0.110 18.945 19.000 0.091 0.000 1.130 438 A HN 0.666 nan 8.150 nan 0.000 0.557 439 W N 0.682 122.050 121.300 0.113 0.000 2.671 439 W HA 0.603 5.279 4.660 0.026 0.000 0.360 439 W C -0.269 176.306 176.519 0.094 0.000 1.128 439 W CA -1.622 55.776 57.345 0.088 0.000 1.184 439 W CB 0.718 30.226 29.460 0.080 0.000 1.415 439 W HN 0.301 nan 8.180 nan 0.000 0.604 440 I N 2.373 123.130 120.570 0.312 0.000 2.307 440 I HA 0.106 4.292 4.170 0.027 0.000 0.289 440 I C 0.871 177.086 176.117 0.164 0.000 1.021 440 I CA -0.387 61.025 61.300 0.185 0.000 1.224 440 I CB 0.574 38.636 38.000 0.104 0.000 1.376 440 I HN 0.235 nan 8.210 nan 0.000 0.470 441 S N 3.431 119.221 115.700 0.151 0.000 2.596 441 S HA 0.054 4.540 4.470 0.027 0.000 0.260 441 S C 1.372 176.029 174.600 0.095 0.000 1.336 441 S CA -0.144 58.142 58.200 0.145 0.000 0.993 441 S CB 1.116 64.370 63.200 0.091 0.000 0.923 441 S HN 0.739 nan 8.310 nan 0.000 0.567 442 S N 0.508 116.288 115.700 0.133 0.000 2.500 442 S HA -0.090 4.397 4.470 0.027 0.000 0.239 442 S C 1.183 175.805 174.600 0.037 0.000 0.989 442 S CA 0.759 59.009 58.200 0.084 0.000 0.951 442 S CB -0.577 62.687 63.200 0.107 0.000 0.759 442 S HN 0.790 nan 8.310 nan 0.000 0.523 443 K N 0.614 121.001 120.400 -0.021 0.000 2.361 443 K HA 0.295 4.632 4.320 0.027 0.000 0.196 443 K C 1.514 178.086 176.600 -0.046 0.000 1.039 443 K CA 0.460 56.695 56.287 -0.088 0.000 1.001 443 K CB -0.137 32.215 32.500 -0.246 0.000 0.795 443 K HN 0.513 nan 8.250 nan 0.000 0.495 444 G N 1.732 110.523 108.800 -0.015 0.000 2.195 444 G HA2 -0.272 3.704 3.960 0.027 0.000 0.224 444 G HA3 -0.272 3.704 3.960 0.027 0.000 0.224 444 G C 0.413 175.328 174.900 0.025 0.000 0.990 444 G CA 0.290 45.395 45.100 0.009 0.000 0.639 444 G HN 0.398 nan 8.290 nan 0.000 0.514 445 T N -0.989 113.570 114.554 0.009 0.000 2.816 445 T HA 0.664 5.031 4.350 0.027 0.000 0.282 445 T C 0.181 174.939 174.700 0.096 0.000 0.993 445 T CA -0.259 61.865 62.100 0.040 0.000 0.994 445 T CB 2.352 71.223 68.868 0.005 0.000 1.025 445 T HN 1.010 nan 8.240 nan 0.000 0.529 446 L N 2.436 123.746 121.223 0.145 0.000 2.264 446 L HA 0.515 4.871 4.340 0.027 0.000 0.289 446 L C 0.255 177.263 176.870 0.229 0.000 1.044 446 L CA -0.084 54.880 54.840 0.207 0.000 0.807 446 L CB 0.892 43.084 42.059 0.223 0.000 1.192 446 L HN 1.059 nan 8.230 nan 0.000 0.425 447 T N 3.766 118.445 114.554 0.208 0.000 2.824 447 T HA 0.769 5.136 4.350 0.027 0.000 0.280 447 T C -0.184 174.603 174.700 0.146 0.000 0.995 447 T CA -0.578 61.628 62.100 0.177 0.000 1.009 447 T CB 0.996 69.957 68.868 0.154 0.000 0.955 447 T HN 0.460 nan 8.240 nan 0.000 0.452 448 I N 2.323 122.988 120.570 0.158 0.000 2.686 448 I HA 0.410 4.596 4.170 0.027 0.000 0.295 448 I C -1.104 175.100 176.117 0.144 0.000 1.114 448 I CA -1.227 60.153 61.300 0.133 0.000 1.038 448 I CB 2.606 40.735 38.000 0.215 0.000 1.238 448 I HN 0.691 nan 8.210 nan 0.000 0.420 449 F N 4.852 124.790 119.950 -0.020 0.000 2.390 449 F HA 0.256 4.799 4.527 0.027 0.000 0.361 449 F C 0.206 176.070 175.800 0.106 0.000 1.124 449 F CA -0.280 57.734 58.000 0.023 0.000 1.149 449 F CB 0.500 39.435 39.000 -0.109 0.000 1.160 449 F HN 0.392 nan 8.300 nan 0.000 0.501 450 D N 5.054 125.408 120.400 -0.076 0.000 2.500 450 D HA 0.135 4.791 4.640 0.027 0.000 0.219 450 D C 0.654 176.973 176.300 0.032 0.000 1.137 450 D CA -0.136 53.903 54.000 0.065 0.000 0.946 450 D CB 0.191 41.035 40.800 0.073 0.000 1.022 450 D HN 0.567 nan 8.370 nan 0.000 0.518 451 N N 2.186 121.045 118.700 0.265 0.000 2.069 451 N HA -0.033 4.723 4.740 0.027 0.000 0.191 451 N C 1.535 177.186 175.510 0.235 0.000 1.031 451 N CA 1.670 54.900 53.050 0.299 0.000 0.852 451 N CB -0.100 38.580 38.487 0.323 0.000 1.018 451 N HN 0.594 nan 8.380 nan 0.000 0.423 452 G N -0.241 108.688 108.800 0.215 0.000 2.134 452 G HA2 -0.246 3.730 3.960 0.027 0.000 0.209 452 G HA3 -0.246 3.730 3.960 0.027 0.000 0.209 452 G C -0.551 174.420 174.900 0.118 0.000 0.993 452 G CA 0.075 45.229 45.100 0.091 0.000 0.669 452 G HN 0.488 nan 8.290 nan 0.000 0.519 453 D N -0.020 120.530 120.400 0.250 0.000 2.345 453 D HA 0.504 5.161 4.640 0.027 0.000 0.247 453 D C 1.468 177.825 176.300 0.096 0.000 1.108 453 D CA 1.395 55.515 54.000 0.201 0.000 0.894 453 D CB 0.502 41.459 40.800 0.262 0.000 1.203 453 D HN 1.372 nan 8.370 nan 0.000 0.430 454 G N 2.876 111.687 108.800 0.019 0.000 2.283 454 G HA2 -0.353 3.623 3.960 0.027 0.000 0.280 454 G HA3 -0.353 3.623 3.960 0.027 0.000 0.280 454 G C 0.476 175.269 174.900 -0.179 0.000 1.029 454 G CA 0.529 45.616 45.100 -0.022 0.000 0.840 454 G HN 0.706 nan 8.290 nan 0.000 0.505 455 R N 0.000 120.267 120.500 -0.389 0.000 2.585 455 R HA 0.222 4.578 4.340 0.027 0.000 0.275 455 R C 1.125 176.926 176.300 -0.832 0.000 1.018 455 R CA 0.054 55.545 56.100 -1.015 0.000 1.072 455 R CB 0.016 29.814 30.300 -0.837 0.000 0.953 455 R HN 0.549 nan 8.270 nan 0.000 0.419 456 H N 4.748 123.238 119.070 -0.965 0.000 2.741 456 H HA -0.206 4.367 4.556 0.027 0.000 0.305 456 H C 0.434 175.712 175.328 -0.084 0.000 1.169 456 H CA 1.173 57.065 56.048 -0.260 0.000 1.144 456 H CB -1.522 28.171 29.762 -0.115 0.000 1.397 456 H HN 0.752 nan 8.280 nan 0.000 0.409 457 L N -1.841 119.390 121.223 0.014 0.000 3.843 457 L HA -0.310 4.047 4.340 0.027 0.000 0.411 457 L C 0.611 177.496 176.870 0.025 0.000 1.205 457 L CA 1.695 56.575 54.840 0.066 0.000 0.945 457 L CB -1.606 40.519 42.059 0.109 0.000 1.929 457 L HN 0.686 nan 8.230 nan 0.000 0.934 458 E N -2.219 117.974 120.200 -0.011 0.000 2.412 458 E HA 0.625 4.991 4.350 0.027 0.000 0.279 458 E C -1.075 175.505 176.600 -0.032 0.000 0.984 458 E CA -1.205 55.189 56.400 -0.009 0.000 0.788 458 E CB 1.128 30.832 29.700 0.007 0.000 1.277 458 E HN 0.011 nan 8.360 nan 0.000 0.455 459 Q N 1.552 121.338 119.800 -0.024 0.000 2.259 459 Q HA 0.354 4.710 4.340 0.027 0.000 0.249 459 Q C -1.912 174.069 176.000 -0.031 0.000 0.914 459 Q CA -1.756 54.028 55.803 -0.032 0.000 0.904 459 Q CB 0.921 29.644 28.738 -0.025 0.000 1.213 459 Q HN 0.512 nan 8.270 nan 0.000 0.428 460 P HA 0.138 nan 4.420 nan 0.000 0.277 460 P C -0.136 177.147 177.300 -0.028 0.000 1.276 460 P CA -0.105 62.977 63.100 -0.029 0.000 0.788 460 P CB 0.635 32.313 31.700 -0.037 0.000 1.114 461 A N 0.309 123.116 122.820 -0.021 0.000 1.873 461 A HA -0.002 4.334 4.320 0.027 0.000 0.215 461 A C 1.301 178.866 177.584 -0.032 0.000 1.186 461 A CA 1.201 53.224 52.037 -0.023 0.000 0.616 461 A CB -0.920 18.068 19.000 -0.019 0.000 0.823 461 A HN 0.473 nan 8.150 nan 0.000 0.442 462 L N -1.008 120.194 121.223 -0.035 0.000 2.329 462 L HA 0.325 4.681 4.340 0.027 0.000 0.279 462 L C -1.813 175.028 176.870 -0.050 0.000 1.014 462 L CA -2.130 52.684 54.840 -0.044 0.000 0.814 462 L CB 2.162 44.195 42.059 -0.045 0.000 1.257 462 L HN 0.005 nan 8.230 nan 0.000 0.424 463 P HA -0.176 nan 4.420 nan 0.000 0.216 463 P C 1.368 178.660 177.300 -0.015 0.000 1.150 463 P CA 1.319 64.388 63.100 -0.051 0.000 0.843 463 P CB 0.016 31.685 31.700 -0.052 0.000 0.787 464 T N -4.727 109.814 114.554 -0.020 0.000 3.163 464 T HA 0.005 4.371 4.350 0.027 0.000 0.260 464 T C 1.442 176.161 174.700 0.031 0.000 1.156 464 T CA 0.601 62.708 62.100 0.012 0.000 1.072 464 T CB -1.052 67.723 68.868 -0.155 0.000 0.937 464 T HN 0.048 nan 8.240 nan 0.000 0.528 465 M N 0.182 119.776 119.600 -0.010 0.000 2.595 465 M HA 0.216 4.713 4.480 0.027 0.000 0.248 465 M C 0.648 176.962 176.300 0.024 0.000 1.119 465 M CA 0.395 55.702 55.300 0.012 0.000 1.079 465 M CB -0.037 32.564 32.600 0.002 0.000 1.472 465 M HN 0.107 nan 8.290 nan 0.000 0.501 466 K N 1.072 121.392 120.400 -0.132 0.000 2.202 466 K HA 0.279 4.616 4.320 0.027 0.000 0.264 466 K C -0.958 175.527 176.600 -0.192 0.000 1.010 466 K CA -0.032 56.032 56.287 -0.370 0.000 0.940 466 K CB 0.626 32.545 32.500 -0.968 0.000 0.983 466 K HN 0.053 nan 8.250 nan 0.000 0.475 467 Y N -2.848 117.348 120.300 -0.175 0.000 2.609 467 Y HA 0.477 5.044 4.550 0.028 0.000 0.336 467 Y C -1.024 175.016 175.900 0.233 0.000 1.129 467 Y CA -1.165 56.985 58.100 0.085 0.000 1.040 467 Y CB 1.213 39.688 38.460 0.025 0.000 1.310 467 Y HN 0.340 nan 8.280 nan 0.000 0.460 468 S N 1.843 117.767 115.700 0.374 0.000 2.593 468 S HA 0.748 5.235 4.470 0.027 0.000 0.297 468 S C -0.850 173.825 174.600 0.125 0.000 1.112 468 S CA -1.124 57.153 58.200 0.130 0.000 1.043 468 S CB 1.338 64.531 63.200 -0.012 0.000 1.054 468 S HN 0.630 nan 8.310 nan 0.000 0.516 469 R N 0.594 121.060 120.500 -0.057 0.000 2.686 469 R HA 0.461 4.818 4.340 0.027 0.000 0.283 469 R C -1.491 174.850 176.300 0.068 0.000 0.978 469 R CA -0.725 55.387 56.100 0.020 0.000 0.897 469 R CB 1.031 31.367 30.300 0.061 0.000 1.192 469 R HN 0.404 nan 8.270 nan 0.000 0.457 470 F N 1.731 121.693 119.950 0.020 0.000 2.445 470 F HA 0.349 4.892 4.527 0.026 0.000 0.359 470 F C 0.506 176.422 175.800 0.192 0.000 1.101 470 F CA -0.974 57.121 58.000 0.158 0.000 1.177 470 F CB 0.991 40.273 39.000 0.470 0.000 1.110 470 F HN 0.077 nan 8.300 nan 0.000 0.522 471 V N 3.837 123.932 119.914 0.302 0.000 2.876 471 V HA 0.574 4.710 4.120 0.027 0.000 0.312 471 V C -1.126 175.008 176.094 0.068 0.000 1.085 471 V CA -0.498 61.866 62.300 0.107 0.000 0.945 471 V CB 2.268 34.036 31.823 -0.090 0.000 1.017 471 V HN 0.859 nan 8.190 nan 0.000 0.428 472 E N 3.899 124.053 120.200 -0.077 0.000 2.272 472 E HA 0.559 4.925 4.350 0.027 0.000 0.269 472 E C -2.165 174.254 176.600 -0.303 0.000 0.877 472 E CA -0.511 55.868 56.400 -0.035 0.000 0.755 472 E CB 2.203 31.985 29.700 0.137 0.000 1.192 472 E HN 0.691 nan 8.360 nan 0.000 0.422 473 Y N 1.460 121.803 120.300 0.071 0.000 2.536 473 Y HA 0.383 4.950 4.550 0.028 0.000 0.347 473 Y C -0.171 175.741 175.900 0.020 0.000 1.000 473 Y CA -0.978 57.145 58.100 0.039 0.000 1.051 473 Y CB 1.938 40.399 38.460 0.001 0.000 1.259 473 Y HN 0.320 nan 8.280 nan 0.000 0.468 474 K N 3.236 123.742 120.400 0.176 0.000 2.307 474 K HA 0.628 4.965 4.320 0.027 0.000 0.263 474 K C -1.615 175.002 176.600 0.028 0.000 0.973 474 K CA -0.260 56.074 56.287 0.079 0.000 0.846 474 K CB 0.729 33.265 32.500 0.060 0.000 1.100 474 K HN 0.706 nan 8.250 nan 0.000 0.438 475 I N 2.842 123.382 120.570 -0.051 0.000 2.441 475 I HA 0.172 4.359 4.170 0.027 0.000 0.295 475 I C -0.564 175.483 176.117 -0.117 0.000 0.994 475 I CA -0.837 60.360 61.300 -0.170 0.000 1.144 475 I CB 1.790 39.540 38.000 -0.416 0.000 1.314 475 I HN 0.620 nan 8.210 nan 0.000 0.445 476 D N 5.821 126.153 120.400 -0.114 0.000 2.427 476 D HA 0.168 4.825 4.640 0.027 0.000 0.226 476 D C 0.615 176.871 176.300 -0.074 0.000 1.076 476 D CA -0.177 53.784 54.000 -0.065 0.000 0.849 476 D CB 1.283 42.059 40.800 -0.041 0.000 1.052 476 D HN 0.527 nan 8.370 nan 0.000 0.515 477 E N 2.578 122.761 120.200 -0.029 0.000 2.152 477 E HA -0.134 4.232 4.350 0.027 0.000 0.192 477 E C 1.532 178.158 176.600 0.043 0.000 0.983 477 E CA 0.563 56.984 56.400 0.035 0.000 0.818 477 E CB 0.501 30.287 29.700 0.142 0.000 0.758 477 E HN 0.427 nan 8.360 nan 0.000 0.467 478 K N 1.561 121.976 120.400 0.024 0.000 1.985 478 K HA -0.155 4.182 4.320 0.027 0.000 0.210 478 K C 1.879 178.485 176.600 0.009 0.000 1.047 478 K CA 1.352 57.651 56.287 0.020 0.000 0.932 478 K CB 0.125 32.633 32.500 0.013 0.000 0.716 478 K HN -0.108 nan 8.250 nan 0.000 0.439 479 K N -0.886 119.511 120.400 -0.005 0.000 2.288 479 K HA -0.004 4.332 4.320 0.027 0.000 0.201 479 K C 0.736 177.325 176.600 -0.019 0.000 1.048 479 K CA 0.743 57.023 56.287 -0.012 0.000 0.956 479 K CB 0.124 32.612 32.500 -0.019 0.000 0.746 479 K HN 0.534 nan 8.250 nan 0.000 0.461 480 G N 2.634 111.417 108.800 -0.028 0.000 2.225 480 G HA2 -0.251 3.725 3.960 0.027 0.000 0.264 480 G HA3 -0.251 3.725 3.960 0.027 0.000 0.264 480 G C 0.022 174.880 174.900 -0.069 0.000 1.060 480 G CA 0.597 45.673 45.100 -0.040 0.000 0.833 480 G HN 0.404 nan 8.290 nan 0.000 0.498 481 T N -3.259 111.241 114.554 -0.089 0.000 2.863 481 T HA 0.759 5.125 4.350 0.027 0.000 0.285 481 T C -0.337 174.296 174.700 -0.111 0.000 1.009 481 T CA -0.368 61.678 62.100 -0.088 0.000 0.989 481 T CB 2.917 71.746 68.868 -0.065 0.000 1.004 481 T HN 1.485 nan 8.240 nan 0.000 0.455 482 V N 2.258 122.120 119.914 -0.086 0.000 2.604 482 V HA 0.645 4.782 4.120 0.027 0.000 0.305 482 V C -1.070 175.091 176.094 0.111 0.000 1.043 482 V CA -0.649 61.642 62.300 -0.015 0.000 0.888 482 V CB 1.737 33.550 31.823 -0.016 0.000 0.995 482 V HN 1.140 nan 8.190 nan 0.000 0.429 483 Q N 4.277 124.201 119.800 0.207 0.000 2.340 483 Q HA 0.431 4.788 4.340 0.027 0.000 0.268 483 Q C -0.858 175.367 176.000 0.375 0.000 1.031 483 Q CA -0.583 55.375 55.803 0.258 0.000 0.804 483 Q CB 1.898 30.708 28.738 0.121 0.000 1.286 483 Q HN 0.858 nan 8.270 nan 0.000 0.448 484 Q N 2.890 122.941 119.800 0.418 0.000 2.307 484 Q HA 0.186 4.542 4.340 0.027 0.000 0.259 484 Q C 0.260 176.269 176.000 0.016 0.000 0.998 484 Q CA -0.147 55.669 55.803 0.022 0.000 0.923 484 Q CB 0.847 29.491 28.738 -0.156 0.000 1.196 484 Q HN 0.680 nan 8.270 nan 0.000 0.416 485 V N 1.944 121.854 119.914 -0.006 0.000 3.643 485 V HA 0.443 4.579 4.120 0.027 0.000 0.280 485 V C -0.308 175.884 176.094 0.163 0.000 1.351 485 V CA -0.369 61.979 62.300 0.081 0.000 1.073 485 V CB -0.349 31.541 31.823 0.113 0.000 0.863 485 V HN 0.749 nan 8.190 nan 0.000 0.436 486 W N 1.078 122.289 121.300 -0.149 0.000 3.700 486 W HA 0.587 5.262 4.660 0.025 0.000 0.279 486 W C -1.490 174.946 176.519 -0.137 0.000 1.270 486 W CA -0.264 56.993 57.345 -0.146 0.000 1.216 486 W CB 1.239 30.629 29.460 -0.116 0.000 1.292 486 W HN 0.365 nan 8.180 nan 0.000 0.557 487 E N 3.166 123.041 120.200 -0.542 0.000 2.430 487 E HA 0.678 5.045 4.350 0.027 0.000 0.279 487 E C -2.229 173.920 176.600 -0.750 0.000 1.003 487 E CA -1.156 54.994 56.400 -0.417 0.000 0.801 487 E CB 3.328 32.869 29.700 -0.266 0.000 1.313 487 E HN 0.399 nan 8.360 nan 0.000 0.459 488 Y N -0.224 119.749 120.300 -0.546 0.000 2.474 488 Y HA 0.481 5.047 4.550 0.028 0.000 0.326 488 Y C 0.198 175.828 175.900 -0.450 0.000 1.160 488 Y CA 0.435 58.185 58.100 -0.583 0.000 1.056 488 Y CB 1.928 40.005 38.460 -0.639 0.000 1.330 488 Y HN 0.945 nan 8.280 nan 0.000 0.447 489 G N 4.391 112.452 108.800 -1.232 0.000 2.253 489 G HA2 -0.288 3.688 3.960 0.027 0.000 0.209 489 G HA3 -0.288 3.688 3.960 0.027 0.000 0.209 489 G C 1.028 175.631 174.900 -0.495 0.000 0.997 489 G CA 0.281 44.754 45.100 -1.045 0.000 0.640 489 G HN 0.794 nan 8.290 nan 0.000 0.496 490 K N 0.939 121.106 120.400 -0.390 0.000 2.152 490 K HA -0.083 4.253 4.320 0.027 0.000 0.206 490 K C 1.443 177.738 176.600 -0.508 0.000 1.048 490 K CA 1.722 57.763 56.287 -0.411 0.000 0.933 490 K CB -0.082 32.157 32.500 -0.435 0.000 0.721 490 K HN 0.409 nan 8.250 nan 0.000 0.447 491 E N 0.085 119.997 120.200 -0.480 0.000 2.419 491 E HA 0.023 4.389 4.350 0.027 0.000 0.190 491 E C 0.844 177.228 176.600 -0.360 0.000 1.040 491 E CA 0.003 56.168 56.400 -0.391 0.000 0.900 491 E CB 0.582 30.075 29.700 -0.346 0.000 1.054 491 E HN 0.321 nan 8.360 nan 0.000 0.462 492 R N 0.527 120.786 120.500 -0.401 0.000 2.290 492 R HA 0.162 4.519 4.340 0.027 0.000 0.197 492 R C 1.069 177.328 176.300 -0.068 0.000 0.913 492 R CA 0.539 56.442 56.100 -0.328 0.000 1.040 492 R CB 0.484 30.367 30.300 -0.695 0.000 0.992 492 R HN 0.185 nan 8.270 nan 0.000 0.500 493 G N 1.173 109.969 108.800 -0.008 0.000 2.598 493 G HA2 -0.425 3.551 3.960 0.027 0.000 0.244 493 G HA3 -0.425 3.551 3.960 0.027 0.000 0.244 493 G C 0.313 175.371 174.900 0.264 0.000 1.302 493 G CA 0.367 45.533 45.100 0.111 0.000 0.903 493 G HN 0.380 nan 8.290 nan 0.000 0.575 494 Y N 1.048 121.441 120.300 0.153 0.000 2.315 494 Y HA -0.054 4.513 4.550 0.027 0.000 0.288 494 Y C 2.320 178.409 175.900 0.315 0.000 1.154 494 Y CA 2.509 60.745 58.100 0.226 0.000 1.229 494 Y CB 0.039 38.594 38.460 0.157 0.000 0.980 494 Y HN 0.394 nan 8.280 nan 0.000 0.540 495 D N -0.548 120.037 120.400 0.308 0.000 2.363 495 D HA -0.084 4.572 4.640 0.027 0.000 0.226 495 D C 0.664 177.044 176.300 0.133 0.000 1.020 495 D CA 0.712 54.833 54.000 0.202 0.000 0.892 495 D CB -0.209 40.745 40.800 0.256 0.000 0.900 495 D HN 0.445 nan 8.370 nan 0.000 0.531 496 F N -0.025 119.929 119.950 0.007 0.000 2.729 496 F HA 0.151 4.695 4.527 0.028 0.000 0.315 496 F C -0.402 175.442 175.800 0.074 0.000 1.102 496 F CA -0.748 57.250 58.000 -0.003 0.000 1.204 496 F CB 0.309 39.287 39.000 -0.036 0.000 1.052 496 F HN -0.250 nan 8.300 nan 0.000 0.551 497 Y N 1.366 121.656 120.300 -0.017 0.000 2.383 497 Y HA 0.485 5.052 4.550 0.027 0.000 0.344 497 Y C -0.316 175.532 175.900 -0.086 0.000 0.986 497 Y CA -0.791 57.302 58.100 -0.011 0.000 1.175 497 Y CB 0.703 39.192 38.460 0.049 0.000 1.152 497 Y HN -0.109 nan 8.280 nan 0.000 0.511 498 S N 9.753 125.164 115.700 -0.482 0.000 2.474 498 S HA 0.222 4.708 4.470 0.027 0.000 0.320 498 S C -1.761 172.416 174.600 -0.706 0.000 1.067 498 S CA -1.224 56.654 58.200 -0.536 0.000 1.127 498 S CB 1.151 64.157 63.200 -0.324 0.000 0.971 498 S HN 0.646 nan 8.310 nan 0.000 0.472 499 P HA -0.056 nan 4.420 nan 0.000 0.218 499 P C 0.434 177.653 177.300 -0.135 0.000 1.148 499 P CA 1.064 63.878 63.100 -0.476 0.000 0.822 499 P CB -0.143 31.481 31.700 -0.127 0.000 0.784 500 I N -6.359 114.094 120.570 -0.194 0.000 3.322 500 I HA 0.568 4.755 4.170 0.027 0.000 0.313 500 I C 0.375 176.258 176.117 -0.389 0.000 1.129 500 I CA -0.711 60.519 61.300 -0.116 0.000 0.963 500 I CB 1.394 39.404 38.000 0.018 0.000 1.273 500 I HN 0.021 nan 8.210 nan 0.000 0.473 501 T N 0.364 114.635 114.554 -0.470 0.000 0.563 501 T HA -0.204 4.162 4.350 0.027 0.000 0.774 501 T C 0.319 174.326 174.700 -1.155 0.000 0.992 501 T CA 0.571 62.302 62.100 -0.616 0.000 4.077 501 T CB -2.103 66.709 68.868 -0.092 0.000 2.303 501 T HN 2.551 nan 8.240 nan 0.000 0.398 502 S N -0.911 114.273 115.700 -0.860 0.000 3.900 502 S HA 0.293 4.779 4.470 0.027 0.000 0.700 502 S C -0.734 173.332 174.600 -0.889 0.000 1.109 502 S CA -0.149 57.407 58.200 -1.074 0.000 1.200 502 S CB -0.984 60.941 63.200 -2.125 0.000 0.475 502 S HN 2.076 nan 8.310 nan 0.000 0.721 503 I N 1.715 121.818 120.570 -0.778 0.000 2.842 503 I HA 0.739 4.926 4.170 0.027 0.000 0.297 503 I C -1.526 174.394 176.117 -0.328 0.000 1.380 503 I CA -0.914 60.117 61.300 -0.449 0.000 1.018 503 I CB 1.758 39.592 38.000 -0.276 0.000 1.311 503 I HN 0.991 nan 8.210 nan 0.000 0.439 504 I N 3.053 123.461 120.570 -0.271 0.000 3.042 504 I HA 0.758 4.944 4.170 0.027 0.000 0.310 504 I C -1.381 174.720 176.117 -0.027 0.000 1.117 504 I CA -0.466 60.681 61.300 -0.257 0.000 1.003 504 I CB 2.401 40.171 38.000 -0.383 0.000 1.228 504 I HN 0.748 nan 8.210 nan 0.000 0.443 505 E N 2.568 122.857 120.200 0.148 0.000 2.397 505 E HA 0.210 4.576 4.350 0.027 0.000 0.293 505 E C -2.166 174.589 176.600 0.259 0.000 0.930 505 E CA -0.658 55.929 56.400 0.312 0.000 0.793 505 E CB 1.957 31.934 29.700 0.461 0.000 1.259 505 E HN 0.663 nan 8.360 nan 0.000 0.406 506 Y N 3.707 124.060 120.300 0.089 0.000 2.442 506 Y HA 0.135 4.702 4.550 0.027 0.000 0.330 506 Y C -0.571 175.338 175.900 0.014 0.000 1.129 506 Y CA 0.205 58.301 58.100 -0.006 0.000 1.365 506 Y CB 0.779 39.173 38.460 -0.110 0.000 1.233 506 Y HN 0.366 nan 8.280 nan 0.000 0.529 507 Q N 6.044 125.390 119.800 -0.757 0.000 2.400 507 Q HA 0.408 4.764 4.340 0.027 0.000 0.255 507 Q C 0.500 175.906 176.000 -0.990 0.000 1.008 507 Q CA 0.079 55.508 55.803 -0.625 0.000 0.841 507 Q CB 1.581 30.175 28.738 -0.241 0.000 1.220 507 Q HN 0.928 nan 8.270 nan 0.000 0.474 508 A N 3.145 125.528 122.820 -0.728 0.000 2.014 508 A HA -0.168 4.169 4.320 0.027 0.000 0.218 508 A C 1.466 178.927 177.584 -0.205 0.000 1.163 508 A CA 1.475 53.277 52.037 -0.391 0.000 0.652 508 A CB -0.061 18.895 19.000 -0.073 0.000 0.808 508 A HN 0.698 nan 8.150 nan 0.000 0.449 509 D N -0.045 120.237 120.400 -0.196 0.000 2.144 509 D HA -0.190 4.467 4.640 0.027 0.000 0.199 509 D C 1.452 177.684 176.300 -0.113 0.000 0.984 509 D CA 1.341 55.261 54.000 -0.134 0.000 0.834 509 D CB -0.365 40.351 40.800 -0.140 0.000 0.955 509 D HN 0.498 nan 8.370 nan 0.000 0.465 510 R N -1.075 119.358 120.500 -0.112 0.000 2.572 510 R HA 0.147 4.503 4.340 0.027 0.000 0.370 510 R C -0.245 176.095 176.300 0.066 0.000 1.005 510 R CA -0.238 55.842 56.100 -0.034 0.000 1.146 510 R CB -0.077 30.161 30.300 -0.103 0.000 1.390 510 R HN -0.057 nan 8.270 nan 0.000 0.553 511 N N 2.045 120.731 118.700 -0.024 0.000 2.714 511 N HA -0.157 4.599 4.740 0.027 0.000 0.253 511 N C -1.089 174.520 175.510 0.166 0.000 1.024 511 N CA 1.270 54.357 53.050 0.060 0.000 0.726 511 N CB -0.605 37.985 38.487 0.171 0.000 0.908 511 N HN 0.449 nan 8.380 nan 0.000 0.542 512 T N -2.714 111.870 114.554 0.049 0.000 2.932 512 T HA 0.633 5.000 4.350 0.027 0.000 0.289 512 T C 0.220 174.984 174.700 0.108 0.000 1.039 512 T CA -1.035 61.164 62.100 0.166 0.000 1.024 512 T CB 1.697 70.715 68.868 0.250 0.000 1.090 512 T HN 0.158 nan 8.240 nan 0.000 0.496 513 M N 3.139 122.851 119.600 0.188 0.000 2.080 513 M HA 0.536 5.032 4.480 0.027 0.000 0.350 513 M C -1.118 175.331 176.300 0.248 0.000 1.173 513 M CA -1.694 53.712 55.300 0.177 0.000 1.052 513 M CB -0.153 32.502 32.600 0.092 0.000 1.577 513 M HN 0.681 nan 8.290 nan 0.000 0.455 514 F N 4.130 124.124 119.950 0.075 0.000 2.375 514 F HA 0.759 5.301 4.527 0.026 0.000 0.333 514 F C 0.188 175.960 175.800 -0.046 0.000 1.104 514 F CA -0.075 57.975 58.000 0.083 0.000 1.149 514 F CB 0.812 39.877 39.000 0.108 0.000 1.190 514 F HN 0.594 nan 8.300 nan 0.000 0.533 515 G N 4.357 112.517 108.800 -1.067 0.000 2.696 515 G HA2 0.516 4.493 3.960 0.027 0.000 0.295 515 G HA3 0.516 4.493 3.960 0.027 0.000 0.295 515 G C -2.512 171.900 174.900 -0.813 0.000 1.398 515 G CA -0.635 43.882 45.100 -0.972 0.000 0.920 515 G HN 0.635 nan 8.290 nan 0.000 0.492 516 F N 1.798 121.331 119.950 -0.694 0.000 2.553 516 F HA 0.652 5.195 4.527 0.026 0.000 0.335 516 F C 0.289 175.817 175.800 -0.453 0.000 1.148 516 F CA -0.896 56.816 58.000 -0.480 0.000 0.963 516 F CB 1.916 40.676 39.000 -0.400 0.000 1.217 516 F HN 0.668 nan 8.300 nan 0.000 0.441 517 G N 2.872 111.235 108.800 -0.727 0.000 2.327 517 G HA2 0.431 4.408 3.960 0.027 0.000 0.302 517 G HA3 0.431 4.408 3.960 0.027 0.000 0.302 517 G C 0.611 174.872 174.900 -1.066 0.000 1.113 517 G CA -0.197 44.456 45.100 -0.745 0.000 0.921 517 G HN 1.026 nan 8.290 nan 0.000 0.425 518 G N 0.553 108.821 108.800 -0.887 0.000 3.088 518 G HA2 0.231 4.208 3.960 0.027 0.000 0.217 518 G HA3 0.231 4.208 3.960 0.027 0.000 0.217 518 G C 1.006 175.750 174.900 -0.259 0.000 1.159 518 G CA 0.671 45.389 45.100 -0.636 0.000 0.760 518 G HN 0.978 nan 8.290 nan 0.000 0.550 519 S N -0.238 115.255 115.700 -0.344 0.000 2.977 519 S HA 0.391 4.878 4.470 0.027 0.000 0.250 519 S C 0.123 174.528 174.600 -0.324 0.000 1.005 519 S CA -0.533 57.496 58.200 -0.284 0.000 1.081 519 S CB -0.227 62.789 63.200 -0.307 0.000 1.018 519 S HN 0.091 nan 8.310 nan 0.000 0.539 520 I N 3.028 123.406 120.570 -0.321 0.000 2.598 520 I HA 0.147 4.334 4.170 0.027 0.000 0.284 520 I C 0.974 176.960 176.117 -0.218 0.000 1.140 520 I CA 0.361 61.461 61.300 -0.333 0.000 1.420 520 I CB -0.294 37.458 38.000 -0.414 0.000 1.387 520 I HN 0.612 nan 8.210 nan 0.000 0.553 521 H N 2.872 121.796 119.070 -0.243 0.000 3.022 521 H HA -0.179 4.394 4.556 0.028 0.000 0.258 521 H C 1.240 176.503 175.328 -0.108 0.000 1.212 521 H CA 0.043 56.018 56.048 -0.121 0.000 1.126 521 H CB -0.843 28.906 29.762 -0.022 0.000 1.267 521 H HN 0.582 nan 8.280 nan 0.000 0.345 522 L N -0.021 121.090 121.223 -0.188 0.000 2.081 522 L HA -0.152 4.204 4.340 0.027 0.000 0.212 522 L C 1.693 178.431 176.870 -0.220 0.000 1.080 522 L CA 1.982 56.624 54.840 -0.330 0.000 0.754 522 L CB -0.384 41.282 42.059 -0.655 0.000 0.893 522 L HN 0.266 nan 8.230 nan 0.000 0.433 523 F N -1.208 118.819 119.950 0.129 0.000 2.811 523 F HA 0.138 4.682 4.527 0.028 0.000 0.301 523 F C 0.927 176.801 175.800 0.124 0.000 1.151 523 F CA -0.493 57.589 58.000 0.136 0.000 1.412 523 F CB -0.760 38.344 39.000 0.174 0.000 1.113 523 F HN 0.045 nan 8.300 nan 0.000 0.579 524 D N 1.404 121.959 120.400 0.257 0.000 2.470 524 D HA 0.079 4.736 4.640 0.027 0.000 0.226 524 D C -0.114 176.265 176.300 0.132 0.000 1.196 524 D CA 0.154 54.257 54.000 0.171 0.000 0.979 524 D CB 0.189 41.059 40.800 0.116 0.000 1.059 524 D HN -0.203 nan 8.370 nan 0.000 0.515 525 V N 3.322 123.314 119.914 0.130 0.000 2.584 525 V HA 0.265 4.401 4.120 0.027 0.000 0.303 525 V C 1.801 177.944 176.094 0.081 0.000 1.035 525 V CA 1.234 63.597 62.300 0.105 0.000 1.172 525 V CB 0.559 32.436 31.823 0.090 0.000 0.896 525 V HN 0.876 nan 8.190 nan 0.000 0.486 526 G N 3.481 112.328 108.800 0.079 0.000 2.175 526 G HA2 -0.167 3.810 3.960 0.027 0.000 0.244 526 G HA3 -0.167 3.810 3.960 0.027 0.000 0.244 526 G C 0.056 174.995 174.900 0.065 0.000 0.982 526 G CA -0.167 44.973 45.100 0.066 0.000 0.641 526 G HN 0.596 nan 8.290 nan 0.000 0.527 527 Q N 0.709 120.554 119.800 0.075 0.000 2.266 527 Q HA 0.538 4.894 4.340 0.027 0.000 0.261 527 Q C -2.396 173.647 176.000 0.072 0.000 0.985 527 Q CA -2.130 53.720 55.803 0.078 0.000 0.873 527 Q CB 2.028 30.825 28.738 0.098 0.000 1.306 527 Q HN 0.277 nan 8.270 nan 0.000 0.447 528 P HA 0.062 nan 4.420 nan 0.000 0.272 528 P C -0.516 176.814 177.300 0.051 0.000 1.223 528 P CA -0.061 63.062 63.100 0.039 0.000 0.784 528 P CB 0.485 32.209 31.700 0.040 0.000 0.923 529 T N 1.214 115.771 114.554 0.006 0.000 2.882 529 T HA 0.283 4.650 4.350 0.027 0.000 0.287 529 T C 0.153 174.911 174.700 0.096 0.000 0.992 529 T CA -0.364 61.734 62.100 -0.003 0.000 1.076 529 T CB 0.605 69.404 68.868 -0.116 0.000 0.961 529 T HN 0.073 nan 8.240 nan 0.000 0.490 530 V N 2.433 122.351 119.914 0.007 0.000 2.439 530 V HA 0.631 4.768 4.120 0.027 0.000 0.282 530 V C 0.758 176.769 176.094 -0.138 0.000 1.039 530 V CA -0.652 61.618 62.300 -0.051 0.000 0.913 530 V CB 1.511 33.207 31.823 -0.211 0.000 0.983 530 V HN 1.046 nan 8.190 nan 0.000 0.460 531 G N 3.837 112.450 108.800 -0.311 0.000 2.437 531 G HA2 0.510 4.486 3.960 0.027 0.000 0.315 531 G HA3 0.510 4.486 3.960 0.027 0.000 0.315 531 G C -0.586 174.014 174.900 -0.500 0.000 1.210 531 G CA -0.531 44.123 45.100 -0.742 0.000 0.943 531 G HN 0.634 nan 8.290 nan 0.000 0.471 532 K N 4.035 124.067 120.400 -0.614 0.000 2.316 532 K HA 0.422 4.758 4.320 0.027 0.000 0.267 532 K C -0.380 176.131 176.600 -0.148 0.000 1.025 532 K CA -0.654 55.476 56.287 -0.262 0.000 0.896 532 K CB 0.715 33.099 32.500 -0.194 0.000 1.124 532 K HN 0.355 nan 8.250 nan 0.000 0.451 533 L N 3.872 125.110 121.223 0.026 0.000 2.331 533 L HA 0.299 4.656 4.340 0.027 0.000 0.278 533 L C -0.227 176.614 176.870 -0.048 0.000 1.106 533 L CA -0.275 54.558 54.840 -0.012 0.000 0.824 533 L CB 0.893 42.861 42.059 -0.152 0.000 1.142 533 L HN 0.696 nan 8.230 nan 0.000 0.443 534 N N 1.693 120.363 118.700 -0.050 0.000 2.235 534 N HA 0.387 5.143 4.740 0.027 0.000 0.293 534 N C -1.500 174.093 175.510 0.139 0.000 1.083 534 N CA -0.782 52.320 53.050 0.086 0.000 0.801 534 N CB 2.122 40.773 38.487 0.274 0.000 1.559 534 N HN 0.532 nan 8.380 nan 0.000 0.472 535 E N 2.050 122.344 120.200 0.157 0.000 2.191 535 E HA 0.399 4.765 4.350 0.027 0.000 0.263 535 E C -0.885 175.742 176.600 0.045 0.000 0.881 535 E CA -0.636 55.882 56.400 0.197 0.000 0.757 535 E CB 1.848 31.709 29.700 0.269 0.000 1.147 535 E HN 0.308 nan 8.360 nan 0.000 0.414 536 I N 2.395 123.019 120.570 0.090 0.000 2.362 536 I HA 0.138 4.324 4.170 0.027 0.000 0.289 536 I C 0.270 176.456 176.117 0.115 0.000 0.994 536 I CA -0.698 60.595 61.300 -0.012 0.000 1.158 536 I CB 1.334 39.229 38.000 -0.175 0.000 1.315 536 I HN 0.536 nan 8.210 nan 0.000 0.451 537 D N 4.666 125.116 120.400 0.083 0.000 2.472 537 D HA -0.158 4.499 4.640 0.027 0.000 0.248 537 D C 0.791 177.274 176.300 0.306 0.000 1.174 537 D CA 0.421 54.529 54.000 0.180 0.000 0.883 537 D CB 0.824 41.702 40.800 0.130 0.000 1.149 537 D HN 0.504 nan 8.370 nan 0.000 0.488 538 Y N 4.916 125.340 120.300 0.207 0.000 2.207 538 Y HA -0.208 4.357 4.550 0.026 0.000 0.287 538 Y C 2.335 178.458 175.900 0.371 0.000 1.156 538 Y CA 1.858 60.091 58.100 0.222 0.000 1.182 538 Y CB 0.205 38.708 38.460 0.072 0.000 0.979 538 Y HN 0.455 nan 8.280 nan 0.000 0.521 539 K N -0.942 119.650 120.400 0.319 0.000 2.044 539 K HA -0.093 4.243 4.320 0.027 0.000 0.204 539 K C 2.078 178.759 176.600 0.136 0.000 1.045 539 K CA 1.686 58.099 56.287 0.210 0.000 0.951 539 K CB -0.284 32.336 32.500 0.200 0.000 0.738 539 K HN 0.375 nan 8.250 nan 0.000 0.443 540 T N -1.712 112.919 114.554 0.128 0.000 3.067 540 T HA 0.126 4.492 4.350 0.027 0.000 0.257 540 T C 0.440 175.174 174.700 0.056 0.000 1.105 540 T CA 0.285 62.431 62.100 0.076 0.000 1.104 540 T CB -0.034 68.874 68.868 0.068 0.000 0.925 540 T HN 0.286 nan 8.240 nan 0.000 0.498 541 K N 0.826 121.282 120.400 0.093 0.000 3.341 541 K HA -0.186 4.151 4.320 0.027 0.000 0.305 541 K C 0.075 176.682 176.600 0.012 0.000 1.270 541 K CA 0.918 57.237 56.287 0.055 0.000 0.897 541 K CB -1.750 30.761 32.500 0.018 0.000 1.264 541 K HN 0.824 nan 8.250 nan 0.000 0.468 542 E N 1.321 121.531 120.200 0.016 0.000 2.373 542 E HA 0.156 4.522 4.350 0.027 0.000 0.267 542 E C -0.287 176.281 176.600 -0.053 0.000 1.032 542 E CA -0.387 56.009 56.400 -0.008 0.000 0.889 542 E CB 0.829 30.529 29.700 0.000 0.000 0.984 542 E HN 0.061 nan 8.360 nan 0.000 0.425 543 V N 6.265 126.146 119.914 -0.055 0.000 2.446 543 V HA -0.012 4.125 4.120 0.027 0.000 0.276 543 V C 0.966 176.986 176.094 -0.124 0.000 1.030 543 V CA 0.046 62.300 62.300 -0.078 0.000 1.033 543 V CB 0.754 32.561 31.823 -0.027 0.000 0.993 543 V HN 0.691 nan 8.190 nan 0.000 0.477 544 K N 3.762 124.022 120.400 -0.233 0.000 2.242 544 K HA 0.253 4.590 4.320 0.027 0.000 0.200 544 K C 0.076 176.459 176.600 -0.361 0.000 1.050 544 K CA 0.631 56.632 56.287 -0.478 0.000 0.981 544 K CB 0.628 32.447 32.500 -1.135 0.000 0.795 544 K HN 0.474 nan 8.250 nan 0.000 0.477 545 V N 1.116 120.926 119.914 -0.173 0.000 2.808 545 V HA 0.347 4.483 4.120 0.027 0.000 0.308 545 V C -1.260 174.847 176.094 0.023 0.000 1.099 545 V CA -0.978 61.318 62.300 -0.006 0.000 0.920 545 V CB 2.609 34.513 31.823 0.135 0.000 1.014 545 V HN 0.122 nan 8.190 nan 0.000 0.425 546 E N 3.819 124.044 120.200 0.041 0.000 2.291 546 E HA 0.725 5.091 4.350 0.027 0.000 0.276 546 E C -1.959 174.671 176.600 0.050 0.000 0.896 546 E CA -0.452 55.976 56.400 0.046 0.000 0.774 546 E CB 1.904 31.638 29.700 0.057 0.000 1.227 546 E HN 0.686 nan 8.360 nan 0.000 0.413 547 I N 3.110 123.701 120.570 0.034 0.000 2.610 547 I HA 0.315 4.501 4.170 0.027 0.000 0.289 547 I C -1.194 174.946 176.117 0.039 0.000 1.163 547 I CA -0.971 60.360 61.300 0.052 0.000 1.044 547 I CB 2.116 40.156 38.000 0.067 0.000 1.251 547 I HN 0.427 nan 8.210 nan 0.000 0.424 548 D N 4.954 125.381 120.400 0.046 0.000 2.163 548 D HA 0.526 5.183 4.640 0.027 0.000 0.248 548 D C -0.655 175.678 176.300 0.054 0.000 1.035 548 D CA -0.162 53.848 54.000 0.017 0.000 0.872 548 D CB 2.776 43.578 40.800 0.005 0.000 1.183 548 D HN 0.023 nan 8.370 nan 0.000 0.445 549 V N 2.922 122.850 119.914 0.024 0.000 2.448 549 V HA 0.356 4.493 4.120 0.027 0.000 0.295 549 V C -0.485 175.639 176.094 0.051 0.000 1.025 549 V CA -0.788 61.553 62.300 0.069 0.000 0.859 549 V CB 1.519 33.385 31.823 0.072 0.000 0.988 549 V HN 0.306 nan 8.190 nan 0.000 0.431 550 L N 4.395 125.688 121.223 0.116 0.000 2.307 550 L HA 0.527 4.884 4.340 0.027 0.000 0.284 550 L C 0.730 177.677 176.870 0.128 0.000 1.023 550 L CA 0.272 55.188 54.840 0.127 0.000 0.810 550 L CB 1.912 44.016 42.059 0.075 0.000 1.231 550 L HN 0.850 nan 8.230 nan 0.000 0.423 551 S N 0.583 116.350 115.700 0.112 0.000 2.576 551 S HA 0.060 4.546 4.470 0.027 0.000 0.272 551 S C 0.748 175.283 174.600 -0.109 0.000 1.352 551 S CA -0.086 58.069 58.200 -0.075 0.000 1.021 551 S CB 0.511 63.554 63.200 -0.262 0.000 0.887 551 S HN 0.725 nan 8.310 nan 0.000 0.542 552 D N 0.310 120.594 120.400 -0.194 0.000 2.348 552 D HA 0.075 4.731 4.640 0.027 0.000 0.211 552 D C 0.031 176.286 176.300 -0.075 0.000 0.998 552 D CA 0.288 54.208 54.000 -0.132 0.000 0.873 552 D CB 0.076 40.779 40.800 -0.163 0.000 0.925 552 D HN 0.542 nan 8.370 nan 0.000 0.524 553 K N 0.663 121.002 120.400 -0.100 0.000 2.385 553 K HA 0.484 4.821 4.320 0.027 0.000 0.248 553 K C -2.881 173.708 176.600 -0.019 0.000 0.955 553 K CA -2.214 54.059 56.287 -0.022 0.000 0.816 553 K CB 2.299 34.818 32.500 0.032 0.000 1.250 553 K HN -0.198 nan 8.250 nan 0.000 0.434 554 P HA 0.047 nan 4.420 nan 0.000 0.269 554 P C -1.062 176.300 177.300 0.103 0.000 1.209 554 P CA -0.007 63.132 63.100 0.064 0.000 0.776 554 P CB 0.102 31.851 31.700 0.081 0.000 0.876 555 N N -0.768 117.969 118.700 0.063 0.000 2.727 555 N HA -0.233 4.523 4.740 0.027 0.000 0.251 555 N C -0.428 175.158 175.510 0.127 0.000 1.040 555 N CA 0.504 53.604 53.050 0.083 0.000 0.712 555 N CB -1.340 37.225 38.487 0.130 0.000 0.912 555 N HN 0.556 nan 8.380 nan 0.000 0.545 556 Q N 0.816 120.569 119.800 -0.080 0.000 2.397 556 Q HA 0.271 4.628 4.340 0.027 0.000 0.260 556 Q C -0.685 175.084 176.000 -0.384 0.000 1.002 556 Q CA -0.395 55.207 55.803 -0.335 0.000 0.716 556 Q CB 1.260 29.584 28.738 -0.690 0.000 1.258 556 Q HN 0.275 nan 8.270 nan 0.000 0.477 557 T N 2.114 116.532 114.554 -0.226 0.000 2.856 557 T HA 0.153 4.520 4.350 0.027 0.000 0.306 557 T C -0.195 174.370 174.700 -0.225 0.000 1.062 557 T CA 0.001 61.982 62.100 -0.198 0.000 1.083 557 T CB 0.345 69.195 68.868 -0.030 0.000 0.984 557 T HN 0.509 nan 8.240 nan 0.000 0.542 558 H N 2.055 121.174 119.070 0.082 0.000 2.544 558 H HA 0.252 4.825 4.556 0.028 0.000 0.342 558 H C -0.057 175.470 175.328 0.331 0.000 1.185 558 H CA -0.496 55.698 56.048 0.243 0.000 1.264 558 H CB 1.064 31.036 29.762 0.350 0.000 1.607 558 H HN 0.736 nan 8.280 nan 0.000 0.550 559 Y N 0.904 121.460 120.300 0.427 0.000 2.347 559 Y HA 0.257 4.823 4.550 0.028 0.000 0.274 559 Y C 0.377 176.440 175.900 0.271 0.000 1.124 559 Y CA 0.573 58.856 58.100 0.305 0.000 1.208 559 Y CB 0.724 39.405 38.460 0.368 0.000 1.142 559 Y HN 0.429 nan 8.280 nan 0.000 0.506 560 R N -0.682 119.828 120.500 0.016 0.000 2.831 560 R HA 0.736 5.093 4.340 0.027 0.000 0.266 560 R C -1.654 174.380 176.300 -0.444 0.000 1.051 560 R CA -0.672 55.324 56.100 -0.173 0.000 0.943 560 R CB 1.934 32.108 30.300 -0.210 0.000 1.228 560 R HN 0.252 nan 8.270 nan 0.000 0.467 561 A N 0.883 123.444 122.820 -0.432 0.000 2.566 561 A HA 0.781 5.118 4.320 0.027 0.000 0.292 561 A C -1.871 175.769 177.584 0.093 0.000 1.112 561 A CA -0.546 51.266 52.037 -0.374 0.000 0.707 561 A CB 1.415 19.983 19.000 -0.721 0.000 1.302 561 A HN 0.295 nan 8.150 nan 0.000 0.409 562 L N 0.309 121.555 121.223 0.039 0.000 2.401 562 L HA 0.542 4.898 4.340 0.027 0.000 0.266 562 L C -0.397 176.337 176.870 -0.228 0.000 0.991 562 L CA -0.211 54.623 54.840 -0.010 0.000 0.818 562 L CB 1.828 43.882 42.059 -0.008 0.000 1.321 562 L HN 0.706 nan 8.230 nan 0.000 0.413 563 L N 3.866 124.767 121.223 -0.536 0.000 2.315 563 L HA 0.569 4.925 4.340 0.027 0.000 0.283 563 L C -0.418 176.256 176.870 -0.328 0.000 1.089 563 L CA -0.591 53.923 54.840 -0.544 0.000 0.833 563 L CB 0.821 42.462 42.059 -0.697 0.000 1.170 563 L HN 0.581 nan 8.230 nan 0.000 0.442 564 V N 2.835 122.564 119.914 -0.308 0.000 2.769 564 V HA 0.646 4.783 4.120 0.027 0.000 0.312 564 V C -0.378 175.567 176.094 -0.248 0.000 1.058 564 V CA -0.877 61.285 62.300 -0.230 0.000 0.952 564 V CB 1.855 33.544 31.823 -0.223 0.000 1.019 564 V HN 0.769 nan 8.190 nan 0.000 0.445 565 R N 3.105 123.461 120.500 -0.239 0.000 2.468 565 R HA 0.395 4.751 4.340 0.027 0.000 0.302 565 R C -2.351 173.791 176.300 -0.264 0.000 1.041 565 R CA -1.566 54.401 56.100 -0.220 0.000 0.899 565 R CB 1.990 32.174 30.300 -0.195 0.000 1.167 565 R HN 0.497 nan 8.270 nan 0.000 0.483 566 P HA -0.247 nan 4.420 nan 0.000 0.217 566 P C 0.969 178.164 177.300 -0.175 0.000 1.148 566 P CA 1.185 64.104 63.100 -0.302 0.000 0.834 566 P CB 0.348 32.049 31.700 0.001 0.000 0.783 567 Q N -0.531 119.234 119.800 -0.058 0.000 2.197 567 Q HA -0.211 4.145 4.340 0.027 0.000 0.207 567 Q C 1.895 177.845 176.000 -0.083 0.000 0.984 567 Q CA 1.525 57.322 55.803 -0.010 0.000 0.869 567 Q CB -0.532 28.192 28.738 -0.022 0.000 0.906 567 Q HN 0.553 nan 8.270 nan 0.000 0.426 568 Q N -1.014 118.672 119.800 -0.190 0.000 2.384 568 Q HA 0.172 4.528 4.340 0.027 0.000 0.207 568 Q C 1.885 177.669 176.000 -0.359 0.000 0.904 568 Q CA -0.079 55.583 55.803 -0.235 0.000 0.933 568 Q CB 0.254 28.842 28.738 -0.250 0.000 1.077 568 Q HN 0.334 nan 8.270 nan 0.000 0.522 569 M N -0.319 118.955 119.600 -0.544 0.000 2.229 569 M HA -0.044 4.452 4.480 0.027 0.000 0.264 569 M C -0.236 175.463 176.300 -1.002 0.000 1.063 569 M CA 1.293 56.017 55.300 -0.959 0.000 1.114 569 M CB 0.409 32.059 32.600 -1.583 0.000 1.387 569 M HN 0.052 nan 8.290 nan 0.000 0.420 570 F N 0.804 120.667 119.950 -0.146 0.000 2.531 570 F HA 0.371 4.914 4.527 0.027 0.000 0.333 570 F C 0.386 176.184 175.800 -0.003 0.000 1.292 570 F CA -1.167 56.820 58.000 -0.021 0.000 1.184 570 F CB -0.001 39.026 39.000 0.045 0.000 1.426 570 F HN -0.123 nan 8.300 nan 0.000 0.559 571 K N 0.000 120.432 120.400 0.053 0.000 2.780 571 K HA 0.000 4.336 4.320 0.027 0.000 0.191 571 K CA 0.000 56.301 56.287 0.023 0.000 0.838 571 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 571 K HN 0.000 nan 8.250 nan 0.000 0.543