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 3ett_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 VXXXXXXAHA GQQAKLEPDT PFGDALGVGP DATA SEQUENCE GRNWAHVNSI AYDAKDDSII LSSRHQGVVK IGRDKQVKWI LAPSKGWEKP DATA SEQUENCE LASKLLKPVD ANGKPITcNE NGLcENSDFD FTYTQXTAWI 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 0.000 177.434 177.584 -0.250 0.000 1.274 1 A CA 0.000 51.949 52.037 -0.146 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 G N -1.018 107.642 108.800 -0.234 0.000 2.666 2 G HA2 0.585 4.561 3.960 0.027 0.000 0.207 2 G HA3 0.585 4.561 3.960 0.027 0.000 0.207 2 G C -0.864 173.712 174.900 -0.540 0.000 1.481 2 G CA -0.379 44.522 45.100 -0.333 0.000 1.071 2 G HN 0.576 nan 8.290 nan 0.000 0.572 3 F N 0.115 120.058 119.950 -0.011 0.000 2.482 3 F HA 0.478 5.022 4.527 0.027 0.000 0.331 3 F C 0.605 176.397 175.800 -0.013 0.000 1.115 3 F CA -0.719 57.273 58.000 -0.012 0.000 0.955 3 F CB 2.213 41.204 39.000 -0.014 0.000 1.136 3 F HN 0.109 nan 8.300 nan 0.000 0.452 4 K N 3.099 123.598 120.400 0.164 0.000 2.126 4 K HA 0.424 4.760 4.320 0.027 0.000 0.257 4 K C -2.186 174.461 176.600 0.078 0.000 1.007 4 K CA -1.543 54.796 56.287 0.086 0.000 0.928 4 K CB 0.300 32.834 32.500 0.057 0.000 1.013 4 K HN 0.316 nan 8.250 nan 0.000 0.473 5 P HA 0.059 nan 4.420 nan 0.000 0.272 5 P C -1.082 176.226 177.300 0.013 0.000 1.223 5 P CA -0.493 62.620 63.100 0.022 0.000 0.784 5 P CB 0.468 32.174 31.700 0.010 0.000 0.923 6 A N 3.800 126.617 122.820 -0.004 0.000 2.598 6 A HA 0.177 4.513 4.320 0.027 0.000 0.239 6 A C -1.540 176.040 177.584 -0.006 0.000 1.032 6 A CA -0.386 51.644 52.037 -0.012 0.000 0.760 6 A CB -1.389 17.591 19.000 -0.033 0.000 0.946 6 A HN 0.486 nan 8.150 nan 0.000 0.512 7 P HA 0.415 nan 4.420 nan 0.000 0.278 7 P C -2.828 174.477 177.300 0.009 0.000 1.266 7 P CA -1.735 61.372 63.100 0.011 0.000 0.807 7 P CB -0.216 31.495 31.700 0.020 0.000 1.094 8 P HA 0.100 nan 4.420 nan 0.000 0.268 8 P C 0.357 177.683 177.300 0.044 0.000 1.205 8 P CA 0.074 63.191 63.100 0.029 0.000 0.771 8 P CB 0.267 32.004 31.700 0.061 0.000 0.858 9 A N 2.789 125.634 122.820 0.042 0.000 1.861 9 A HA 0.278 4.614 4.320 0.027 0.000 0.212 9 A C 1.478 179.203 177.584 0.236 0.000 1.199 9 A CA 1.986 54.086 52.037 0.106 0.000 0.613 9 A CB -1.011 17.971 19.000 -0.030 0.000 0.846 9 A HN 0.602 nan 8.150 nan 0.000 0.446 10 G N -1.935 107.051 108.800 0.310 0.000 2.890 10 G HA2 0.327 4.303 3.960 0.027 0.000 0.199 10 G HA3 0.327 4.303 3.960 0.027 0.000 0.199 10 G C 0.581 175.582 174.900 0.168 0.000 1.729 10 G CA 0.394 45.638 45.100 0.240 0.000 0.767 10 G HN 0.243 nan 8.290 nan 0.000 0.804 11 Q N -0.163 119.752 119.800 0.192 0.000 2.282 11 Q HA 0.434 4.790 4.340 0.027 0.000 0.206 11 Q C 0.743 176.683 176.000 -0.100 0.000 0.878 11 Q CA -0.041 55.844 55.803 0.136 0.000 0.944 11 Q CB 0.686 29.583 28.738 0.264 0.000 1.100 11 Q HN 0.296 nan 8.270 nan 0.000 0.509 12 L N -1.850 119.293 121.223 -0.133 0.000 2.808 12 L HA 0.568 4.924 4.340 0.027 0.000 0.222 12 L C 0.933 177.773 176.870 -0.049 0.000 2.023 12 L CA -0.772 53.880 54.840 -0.314 0.000 2.647 12 L CB -0.089 41.727 42.059 -0.405 0.000 2.689 12 L HN 0.014 nan 8.230 nan 0.000 0.616 13 G N -0.869 107.903 108.800 -0.047 0.000 2.641 13 G HA2 0.579 4.555 3.960 0.027 0.000 0.239 13 G HA3 0.579 4.555 3.960 0.027 0.000 0.239 13 G C -0.630 174.229 174.900 -0.069 0.000 1.402 13 G CA -0.059 45.032 45.100 -0.016 0.000 1.046 13 G HN 0.640 nan 8.290 nan 0.000 0.565 14 A N -1.567 121.211 122.820 -0.069 0.000 2.448 14 A HA 0.455 4.792 4.320 0.027 0.000 0.239 14 A C -0.122 177.354 177.584 -0.180 0.000 1.080 14 A CA -0.016 51.960 52.037 -0.102 0.000 0.779 14 A CB 0.329 19.287 19.000 -0.069 0.000 1.026 14 A HN 0.856 nan 8.150 nan 0.000 0.499 15 V N 3.717 123.499 119.914 -0.220 0.000 2.311 15 V HA 0.236 4.373 4.120 0.027 0.000 0.275 15 V C -0.343 175.654 176.094 -0.162 0.000 1.022 15 V CA -0.383 61.756 62.300 -0.269 0.000 0.830 15 V CB 0.624 32.192 31.823 -0.425 0.000 1.012 15 V HN 0.595 nan 8.190 nan 0.000 0.452 16 I N 5.469 125.953 120.570 -0.143 0.000 2.331 16 I HA 0.354 4.541 4.170 0.027 0.000 0.292 16 I C 0.180 176.240 176.117 -0.094 0.000 0.998 16 I CA -0.474 60.759 61.300 -0.111 0.000 1.267 16 I CB 1.669 39.597 38.000 -0.121 0.000 1.386 16 I HN 0.209 nan 8.210 nan 0.000 0.476 17 V N 5.966 125.839 119.914 -0.068 0.000 2.498 17 V HA 0.134 4.271 4.120 0.027 0.000 0.279 17 V C 0.443 176.510 176.094 -0.045 0.000 1.048 17 V CA -0.160 62.114 62.300 -0.044 0.000 0.967 17 V CB 0.858 32.667 31.823 -0.022 0.000 0.988 17 V HN 0.908 nan 8.190 nan 0.000 0.473 18 D N 5.285 125.669 120.400 -0.026 0.000 2.812 18 D HA -0.133 4.523 4.640 0.027 0.000 0.237 18 D C -0.984 175.286 176.300 -0.050 0.000 1.162 18 D CA 0.660 54.655 54.000 -0.009 0.000 0.740 18 D CB 0.078 40.872 40.800 -0.011 0.000 1.000 18 D HN 0.466 nan 8.370 nan 0.000 0.416 19 P HA -0.206 nan 4.420 nan 0.000 0.215 19 P C 1.341 178.443 177.300 -0.330 0.000 1.153 19 P CA 1.361 64.302 63.100 -0.265 0.000 0.853 19 P CB -0.187 31.270 31.700 -0.406 0.000 0.788 20 Y N -0.897 119.410 120.300 0.012 0.000 2.544 20 Y HA 0.285 4.851 4.550 0.027 0.000 0.286 20 Y C 2.137 178.025 175.900 -0.020 0.000 1.141 20 Y CA 0.913 59.022 58.100 0.015 0.000 1.299 20 Y CB -0.632 37.857 38.460 0.050 0.000 1.030 20 Y HN 0.111 nan 8.280 nan 0.000 0.543 21 G N -0.156 108.686 108.800 0.070 0.000 2.175 21 G HA2 -0.285 3.692 3.960 0.027 0.000 0.244 21 G HA3 -0.285 3.692 3.960 0.027 0.000 0.244 21 G C 0.782 175.666 174.900 -0.027 0.000 0.982 21 G CA 0.471 45.574 45.100 0.006 0.000 0.641 21 G HN 0.403 nan 8.290 nan 0.000 0.527 22 N N 0.171 118.857 118.700 -0.022 0.000 2.171 22 N HA 0.468 5.224 4.740 0.027 0.000 0.212 22 N C 0.587 175.980 175.510 -0.195 0.000 1.184 22 N CA 0.780 53.747 53.050 -0.139 0.000 0.888 22 N CB 1.205 39.572 38.487 -0.200 0.000 1.038 22 N HN 0.986 nan 8.380 nan 0.000 0.517 23 A N 1.610 124.372 122.820 -0.097 0.000 2.984 23 A HA 0.386 4.722 4.320 0.027 0.000 0.320 23 A C -1.982 175.566 177.584 -0.060 0.000 1.142 23 A CA -0.963 50.978 52.037 -0.160 0.000 0.772 23 A CB 1.120 20.127 19.000 0.011 0.000 1.195 23 A HN -0.181 nan 8.150 nan 0.000 0.459 24 P HA -0.067 nan 4.420 nan 0.000 0.231 24 P C 0.501 177.802 177.300 0.001 0.000 1.158 24 P CA 0.826 63.922 63.100 -0.007 0.000 0.763 24 P CB 0.209 31.911 31.700 0.003 0.000 0.805 25 L N 0.018 121.242 121.223 0.002 0.000 2.984 25 L HA 0.231 4.588 4.340 0.027 0.000 0.246 25 L C 0.786 177.697 176.870 0.068 0.000 1.268 25 L CA -0.127 54.731 54.840 0.029 0.000 1.054 25 L CB -0.214 41.862 42.059 0.028 0.000 1.393 25 L HN 0.021 nan 8.230 nan 0.000 0.532 26 T N -2.792 111.814 114.554 0.087 0.000 2.901 26 T HA 0.886 5.252 4.350 0.027 0.000 0.293 26 T C -0.517 174.215 174.700 0.053 0.000 1.084 26 T CA -0.546 61.629 62.100 0.126 0.000 1.008 26 T CB 3.107 72.117 68.868 0.236 0.000 1.170 26 T HN 0.086 nan 8.240 nan 0.000 0.509 27 A N 0.715 123.550 122.820 0.024 0.000 2.583 27 A HA 0.877 5.214 4.320 0.027 0.000 0.289 27 A C -1.994 175.537 177.584 -0.090 0.000 1.151 27 A CA -0.910 51.105 52.037 -0.037 0.000 0.695 27 A CB 1.698 20.674 19.000 -0.039 0.000 1.290 27 A HN 1.222 nan 8.150 nan 0.000 0.419 28 L N 0.478 121.625 121.223 -0.128 0.000 2.476 28 L HA 0.598 4.955 4.340 0.027 0.000 0.269 28 L C -1.277 175.489 176.870 -0.174 0.000 0.965 28 L CA -0.292 54.452 54.840 -0.160 0.000 0.845 28 L CB 2.023 43.982 42.059 -0.166 0.000 1.259 28 L HN 0.490 nan 8.230 nan 0.000 0.403 29 V N 3.688 123.491 119.914 -0.185 0.000 2.387 29 V HA 0.197 4.333 4.120 0.027 0.000 0.260 29 V C 0.183 176.181 176.094 -0.161 0.000 1.054 29 V CA -0.487 61.679 62.300 -0.224 0.000 0.967 29 V CB 0.702 32.380 31.823 -0.243 0.000 1.036 29 V HN 0.781 nan 8.190 nan 0.000 0.481 30 D N 3.331 123.648 120.400 -0.139 0.000 2.455 30 D HA 0.058 4.714 4.640 0.027 0.000 0.241 30 D C 0.738 176.995 176.300 -0.071 0.000 1.138 30 D CA -0.213 53.737 54.000 -0.084 0.000 0.877 30 D CB 1.203 41.964 40.800 -0.065 0.000 1.187 30 D HN 0.321 nan 8.370 nan 0.000 0.451 31 L N 2.969 124.170 121.223 -0.037 0.000 2.217 31 L HA 0.030 4.386 4.340 0.027 0.000 0.211 31 L C 0.779 177.703 176.870 0.090 0.000 1.107 31 L CA 1.006 55.837 54.840 -0.014 0.000 0.783 31 L CB -0.932 41.126 42.059 -0.002 0.000 0.919 31 L HN 0.742 nan 8.230 nan 0.000 0.442 32 D N -0.420 120.016 120.400 0.061 0.000 2.692 32 D HA -0.279 4.378 4.640 0.027 0.000 0.233 32 D C 0.787 177.090 176.300 0.006 0.000 1.172 32 D CA 0.890 54.931 54.000 0.068 0.000 0.636 32 D CB -0.981 39.892 40.800 0.122 0.000 1.028 32 D HN 0.408 nan 8.370 nan 0.000 0.419 33 S N -2.050 113.641 115.700 -0.015 0.000 3.084 33 S HA -0.268 4.218 4.470 0.027 0.000 0.277 33 S C 0.347 174.881 174.600 -0.110 0.000 1.295 33 S CA 0.810 58.968 58.200 -0.071 0.000 1.170 33 S CB -1.261 61.878 63.200 -0.102 0.000 1.412 33 S HN 0.720 nan 8.310 nan 0.000 0.669 34 H N 0.190 119.252 119.070 -0.013 0.000 2.629 34 H HA 0.358 4.931 4.556 0.028 0.000 0.357 34 H C 0.222 175.551 175.328 0.001 0.000 1.121 34 H CA 0.294 56.343 56.048 0.002 0.000 1.406 34 H CB 0.821 30.572 29.762 -0.018 0.000 1.456 34 H HN 0.117 nan 8.280 nan 0.000 0.579 35 V N 6.045 126.047 119.914 0.146 0.000 2.328 35 V HA 0.219 4.356 4.120 0.027 0.000 0.278 35 V C 0.598 176.777 176.094 0.140 0.000 1.021 35 V CA -0.291 62.071 62.300 0.103 0.000 0.838 35 V CB 0.421 32.290 31.823 0.076 0.000 0.999 35 V HN 0.517 nan 8.190 nan 0.000 0.447 36 I N 2.989 123.626 120.570 0.111 0.000 3.145 36 I HA 1.027 5.213 4.170 0.027 0.000 0.313 36 I C -0.246 175.950 176.117 0.132 0.000 1.122 36 I CA -0.466 60.931 61.300 0.161 0.000 0.987 36 I CB 2.698 40.731 38.000 0.056 0.000 1.236 36 I HN 0.602 nan 8.210 nan 0.000 0.453 37 S N 0.592 116.400 115.700 0.180 0.000 2.752 37 S HA 0.393 4.879 4.470 0.027 0.000 0.284 37 S C -0.608 174.085 174.600 0.155 0.000 1.189 37 S CA -0.414 57.866 58.200 0.133 0.000 0.835 37 S CB 1.023 64.283 63.200 0.100 0.000 1.192 37 S HN 0.956 nan 8.310 nan 0.000 0.506 38 D N 0.033 120.500 120.400 0.111 0.000 2.829 38 D HA -0.115 4.541 4.640 0.027 0.000 0.219 38 D C -0.446 175.935 176.300 0.134 0.000 1.239 38 D CA 0.651 54.712 54.000 0.101 0.000 0.685 38 D CB -1.220 39.624 40.800 0.075 0.000 0.950 38 D HN 0.649 nan 8.370 nan 0.000 0.398 39 V N 1.829 121.824 119.914 0.136 0.000 2.546 39 V HA 0.372 4.509 4.120 0.027 0.000 0.284 39 V C 0.694 176.849 176.094 0.102 0.000 1.050 39 V CA -0.077 62.312 62.300 0.150 0.000 0.981 39 V CB 1.779 33.672 31.823 0.116 0.000 0.990 39 V HN 0.289 nan 8.190 nan 0.000 0.474 40 K N 3.394 123.841 120.400 0.078 0.000 2.513 40 K HA 0.696 5.033 4.320 0.027 0.000 0.251 40 K C -1.908 174.636 176.600 -0.094 0.000 0.939 40 K CA -0.516 55.762 56.287 -0.015 0.000 0.793 40 K CB 2.294 34.791 32.500 -0.005 0.000 1.241 40 K HN 0.459 nan 8.250 nan 0.000 0.431 41 V N 2.461 122.176 119.914 -0.333 0.000 2.581 41 V HA 0.505 4.642 4.120 0.027 0.000 0.303 41 V C -0.611 175.209 176.094 -0.456 0.000 1.041 41 V CA -0.628 61.422 62.300 -0.415 0.000 0.907 41 V CB 1.943 33.426 31.823 -0.567 0.000 0.994 41 V HN 0.872 nan 8.190 nan 0.000 0.442 42 T N 3.307 117.697 114.554 -0.274 0.000 2.890 42 T HA 0.460 4.826 4.350 0.027 0.000 0.295 42 T C -0.535 173.972 174.700 -0.322 0.000 0.993 42 T CA -0.382 61.551 62.100 -0.279 0.000 0.979 42 T CB 1.455 70.156 68.868 -0.278 0.000 0.967 42 T HN 0.339 nan 8.240 nan 0.000 0.441 43 V N 5.076 124.884 119.914 -0.178 0.000 2.383 43 V HA 0.278 4.415 4.120 0.027 0.000 0.275 43 V C 0.307 176.341 176.094 -0.100 0.000 1.036 43 V CA -0.892 61.346 62.300 -0.103 0.000 0.889 43 V CB 0.332 32.175 31.823 0.033 0.000 0.985 43 V HN 0.804 nan 8.190 nan 0.000 0.459 44 H N 2.822 121.986 119.070 0.157 0.000 2.652 44 H HA 0.256 4.827 4.556 0.026 0.000 0.349 44 H C 0.865 176.344 175.328 0.252 0.000 1.099 44 H CA 0.309 56.454 56.048 0.162 0.000 1.417 44 H CB 1.307 31.146 29.762 0.128 0.000 1.457 44 H HN 0.833 nan 8.280 nan 0.000 0.568 45 G N 1.835 110.833 108.800 0.331 0.000 2.464 45 G HA2 -0.040 3.936 3.960 0.027 0.000 0.231 45 G HA3 -0.040 3.936 3.960 0.027 0.000 0.231 45 G C 0.133 175.170 174.900 0.228 0.000 1.267 45 G CA -0.310 44.978 45.100 0.313 0.000 0.863 45 G HN 0.582 nan 8.290 nan 0.000 0.559 46 K N 1.788 122.193 120.400 0.009 0.000 2.262 46 K HA 0.535 4.871 4.320 0.027 0.000 0.282 46 K C 0.773 177.259 176.600 -0.191 0.000 1.066 46 K CA 0.373 56.446 56.287 -0.356 0.000 0.901 46 K CB 0.171 31.840 32.500 -1.384 0.000 1.089 46 K HN 1.384 nan 8.250 nan 0.000 0.476 47 G N 3.119 111.877 108.800 -0.070 0.000 2.828 47 G HA2 -0.293 3.684 3.960 0.027 0.000 0.463 47 G HA3 -0.293 3.684 3.960 0.027 0.000 0.463 47 G C 0.583 175.484 174.900 0.002 0.000 1.394 47 G CA 0.023 45.100 45.100 -0.037 0.000 0.862 47 G HN 0.763 nan 8.290 nan 0.000 0.540 48 E N 0.335 120.539 120.200 0.006 0.000 2.068 48 E HA -0.247 4.119 4.350 0.027 0.000 0.207 48 E C 1.775 178.395 176.600 0.033 0.000 1.032 48 E CA 2.112 58.524 56.400 0.020 0.000 0.839 48 E CB -0.340 29.369 29.700 0.015 0.000 0.758 48 E HN 0.709 nan 8.360 nan 0.000 0.457 49 K N 1.114 121.533 120.400 0.033 0.000 2.387 49 K HA 0.208 4.544 4.320 0.027 0.000 0.198 49 K C 0.689 177.334 176.600 0.075 0.000 1.022 49 K CA 0.291 56.610 56.287 0.053 0.000 1.128 49 K CB 0.672 33.202 32.500 0.050 0.000 0.853 49 K HN 0.169 nan 8.250 nan 0.000 0.523 50 G N 1.257 110.100 108.800 0.072 0.000 2.414 50 G HA2 0.075 4.052 3.960 0.027 0.000 0.236 50 G HA3 0.075 4.052 3.960 0.027 0.000 0.236 50 G C 0.020 175.022 174.900 0.168 0.000 1.293 50 G CA -0.358 44.818 45.100 0.127 0.000 0.869 50 G HN -0.034 nan 8.290 nan 0.000 0.556 51 V N 2.683 122.720 119.914 0.205 0.000 2.461 51 V HA 0.147 4.284 4.120 0.027 0.000 0.275 51 V C 0.724 176.913 176.094 0.158 0.000 1.047 51 V CA -0.446 61.949 62.300 0.158 0.000 0.955 51 V CB 1.227 33.128 31.823 0.130 0.000 0.988 51 V HN 0.877 nan 8.190 nan 0.000 0.471 52 E N 4.393 124.674 120.200 0.133 0.000 2.354 52 E HA 0.416 4.782 4.350 0.027 0.000 0.269 52 E C -1.008 175.645 176.600 0.089 0.000 1.036 52 E CA -0.408 56.062 56.400 0.116 0.000 0.876 52 E CB 0.850 30.618 29.700 0.113 0.000 1.009 52 E HN 0.592 nan 8.360 nan 0.000 0.416 53 I N 2.956 123.576 120.570 0.082 0.000 2.406 53 I HA 0.233 4.420 4.170 0.027 0.000 0.290 53 I C -0.343 175.854 176.117 0.134 0.000 0.999 53 I CA -0.389 61.001 61.300 0.150 0.000 1.124 53 I CB 1.934 40.062 38.000 0.214 0.000 1.289 53 I HN 0.301 nan 8.210 nan 0.000 0.441 54 S N 5.539 121.329 115.700 0.149 0.000 2.541 54 S HA 0.828 5.314 4.470 0.027 0.000 0.280 54 S C -1.540 173.132 174.600 0.120 0.000 1.112 54 S CA -0.431 57.774 58.200 0.008 0.000 0.925 54 S CB 1.231 64.422 63.200 -0.015 0.000 1.067 54 S HN 0.488 nan 8.310 nan 0.000 0.479 55 Y N 0.933 121.281 120.300 0.081 0.000 2.604 55 Y HA 0.708 5.274 4.550 0.027 0.000 0.331 55 Y C -3.249 172.707 175.900 0.094 0.000 1.158 55 Y CA -2.198 55.951 58.100 0.081 0.000 1.056 55 Y CB 0.382 38.909 38.460 0.112 0.000 1.330 55 Y HN 0.411 nan 8.280 nan 0.000 0.457 56 P HA 0.402 nan 4.420 nan 0.000 0.279 56 P C -1.047 176.455 177.300 0.337 0.000 1.252 56 P CA -0.464 62.751 63.100 0.192 0.000 0.811 56 P CB 2.312 34.088 31.700 0.127 0.000 1.035 57 V N 1.414 121.479 119.914 0.250 0.000 2.376 57 V HA 0.473 4.609 4.120 0.027 0.000 0.287 57 V C 0.984 177.183 176.094 0.174 0.000 1.015 57 V CA -0.584 61.875 62.300 0.264 0.000 0.834 57 V CB 1.075 33.025 31.823 0.212 0.000 1.001 57 V HN 0.804 nan 8.190 nan 0.000 0.428 58 G N 2.438 111.338 108.800 0.166 0.000 2.636 58 G HA2 0.232 4.209 3.960 0.027 0.000 0.246 58 G HA3 0.232 4.209 3.960 0.027 0.000 0.246 58 G C 0.613 175.566 174.900 0.088 0.000 1.216 58 G CA -0.180 44.983 45.100 0.106 0.000 0.854 58 G HN 0.591 nan 8.290 nan 0.000 0.572 59 Q N -0.023 119.812 119.800 0.059 0.000 2.084 59 Q HA -0.118 4.239 4.340 0.027 0.000 0.202 59 Q C 2.446 178.462 176.000 0.026 0.000 0.978 59 Q CA 1.574 57.403 55.803 0.043 0.000 0.844 59 Q CB -0.222 28.536 28.738 0.033 0.000 0.898 59 Q HN 0.824 nan 8.270 nan 0.000 0.426 60 E N 0.036 120.245 120.200 0.015 0.000 2.097 60 E HA -0.167 4.200 4.350 0.027 0.000 0.196 60 E C 2.111 178.684 176.600 -0.045 0.000 1.000 60 E CA 1.357 57.748 56.400 -0.015 0.000 0.804 60 E CB 0.028 29.715 29.700 -0.021 0.000 0.740 60 E HN 0.188 nan 8.360 nan 0.000 0.454 61 S N 0.657 116.359 115.700 0.004 0.000 2.371 61 S HA -0.078 4.408 4.470 0.027 0.000 0.224 61 S C 2.050 176.674 174.600 0.039 0.000 1.029 61 S CA 0.645 58.847 58.200 0.003 0.000 0.978 61 S CB -0.131 63.220 63.200 0.251 0.000 0.833 61 S HN 0.165 nan 8.310 nan 0.000 0.466 62 L N 1.275 122.546 121.223 0.081 0.000 2.012 62 L HA -0.175 4.181 4.340 0.027 0.000 0.210 62 L C 2.417 179.311 176.870 0.040 0.000 1.073 62 L CA 1.392 56.278 54.840 0.077 0.000 0.748 62 L CB -0.559 41.529 42.059 0.049 0.000 0.891 62 L HN 0.230 nan 8.230 nan 0.000 0.431 63 K N -0.566 119.838 120.400 0.005 0.000 2.057 63 K HA -0.124 4.212 4.320 0.027 0.000 0.207 63 K C 2.134 178.711 176.600 -0.039 0.000 1.049 63 K CA 1.838 58.119 56.287 -0.010 0.000 0.931 63 K CB -0.357 32.135 32.500 -0.013 0.000 0.714 63 K HN 0.275 nan 8.250 nan 0.000 0.440 64 T N 0.346 114.825 114.554 -0.126 0.000 2.737 64 T HA -0.122 4.245 4.350 0.027 0.000 0.265 64 T C 1.436 176.048 174.700 -0.146 0.000 1.038 64 T CA 1.331 63.306 62.100 -0.210 0.000 1.144 64 T CB -0.247 68.368 68.868 -0.422 0.000 0.866 64 T HN 0.185 nan 8.240 nan 0.000 0.434 65 Y N 0.902 121.261 120.300 0.098 0.000 2.544 65 Y HA 0.228 4.794 4.550 0.027 0.000 0.286 65 Y C 1.102 177.027 175.900 0.042 0.000 1.141 65 Y CA -0.768 57.400 58.100 0.113 0.000 1.299 65 Y CB -0.513 38.000 38.460 0.088 0.000 1.030 65 Y HN 0.165 nan 8.280 nan 0.000 0.543 66 D N -0.012 120.466 120.400 0.131 0.000 2.689 66 D HA -0.043 4.613 4.640 0.027 0.000 0.237 66 D C 0.168 176.500 176.300 0.053 0.000 1.148 66 D CA 1.424 55.465 54.000 0.068 0.000 0.656 66 D CB -1.006 39.822 40.800 0.047 0.000 1.050 66 D HN 0.634 nan 8.370 nan 0.000 0.426 67 G N -2.378 106.465 108.800 0.071 0.000 2.313 67 G HA2 0.412 4.388 3.960 0.027 0.000 0.296 67 G HA3 0.412 4.388 3.960 0.027 0.000 0.296 67 G C -1.239 173.668 174.900 0.012 0.000 1.356 67 G CA -0.257 44.848 45.100 0.008 0.000 0.833 67 G HN 0.531 nan 8.290 nan 0.000 0.552 68 V N 2.202 122.072 119.914 -0.073 0.000 2.364 68 V HA 0.469 4.605 4.120 0.027 0.000 0.272 68 V C -1.926 174.077 176.094 -0.152 0.000 1.036 68 V CA -1.379 60.871 62.300 -0.085 0.000 0.880 68 V CB 1.281 33.047 31.823 -0.095 0.000 0.991 68 V HN 0.571 nan 8.190 nan 0.000 0.460 69 P HA 0.358 nan 4.420 nan 0.000 0.276 69 P C -0.628 176.537 177.300 -0.225 0.000 1.235 69 P CA -0.005 62.790 63.100 -0.508 0.000 0.772 69 P CB 0.776 31.743 31.700 -1.222 0.000 0.871 70 I N 4.501 125.021 120.570 -0.082 0.000 2.354 70 I HA 0.346 4.532 4.170 0.027 0.000 0.286 70 I C -0.088 176.167 176.117 0.230 0.000 1.007 70 I CA -0.804 60.577 61.300 0.136 0.000 1.167 70 I CB 0.571 38.611 38.000 0.067 0.000 1.320 70 I HN 0.253 nan 8.210 nan 0.000 0.458 71 F N 5.409 125.506 119.950 0.244 0.000 2.480 71 F HA 0.766 5.309 4.527 0.026 0.000 0.329 71 F C 0.838 176.784 175.800 0.243 0.000 1.091 71 F CA -0.152 57.991 58.000 0.238 0.000 0.972 71 F CB 1.902 41.022 39.000 0.200 0.000 1.150 71 F HN 0.597 nan 8.300 nan 0.000 0.467 72 G N 4.688 112.988 108.800 -0.834 0.000 2.141 72 G HA2 -0.167 3.809 3.960 0.027 0.000 0.164 72 G HA3 -0.167 3.809 3.960 0.027 0.000 0.164 72 G C -0.497 174.196 174.900 -0.345 0.000 1.009 72 G CA -0.166 44.531 45.100 -0.671 0.000 0.677 72 G HN 0.761 nan 8.290 nan 0.000 0.508 73 L N -0.389 120.714 121.223 -0.200 0.000 2.466 73 L HA 0.575 4.932 4.340 0.027 0.000 0.257 73 L C 0.833 177.637 176.870 -0.110 0.000 1.189 73 L CA -0.927 53.872 54.840 -0.067 0.000 0.813 73 L CB 0.308 42.395 42.059 0.047 0.000 1.118 73 L HN 0.125 nan 8.230 nan 0.000 0.471 74 Y N -0.580 119.781 120.300 0.102 0.000 2.419 74 Y HA 0.257 4.822 4.550 0.026 0.000 0.328 74 Y C 0.288 176.237 175.900 0.082 0.000 1.162 74 Y CA -0.780 57.355 58.100 0.057 0.000 1.174 74 Y CB 1.101 39.522 38.460 -0.065 0.000 1.228 74 Y HN 0.486 nan 8.280 nan 0.000 0.473 75 Q N 1.335 121.235 119.800 0.167 0.000 2.421 75 Q HA 0.189 4.546 4.340 0.027 0.000 0.255 75 Q C -0.233 175.836 176.000 0.116 0.000 1.013 75 Q CA -0.803 55.041 55.803 0.069 0.000 0.895 75 Q CB 0.601 29.299 28.738 -0.068 0.000 1.271 75 Q HN 0.609 nan 8.270 nan 0.000 0.460 76 K N 0.267 120.719 120.400 0.087 0.000 3.077 76 K HA -0.205 4.131 4.320 0.027 0.000 0.264 76 K C -1.805 174.926 176.600 0.218 0.000 1.008 76 K CA 0.824 57.167 56.287 0.095 0.000 0.740 76 K CB -1.323 31.191 32.500 0.023 0.000 1.273 76 K HN 0.592 nan 8.250 nan 0.000 0.477 77 F N -0.813 119.162 119.950 0.041 0.000 2.613 77 F HA 0.609 5.152 4.527 0.028 0.000 0.310 77 F C -0.671 175.120 175.800 -0.015 0.000 1.085 77 F CA -0.839 57.175 58.000 0.024 0.000 0.945 77 F CB 1.549 40.568 39.000 0.032 0.000 1.298 77 F HN -0.028 nan 8.300 nan 0.000 0.455 78 A N 4.827 127.067 122.820 -0.966 0.000 3.004 78 A HA 0.299 4.635 4.320 0.027 0.000 0.286 78 A C -0.207 176.771 177.584 -1.009 0.000 1.632 78 A CA -0.507 50.913 52.037 -1.029 0.000 1.339 78 A CB -1.136 17.375 19.000 -0.816 0.000 1.136 78 A HN 0.668 nan 8.150 nan 0.000 0.577 79 N N 1.595 120.011 118.700 -0.473 0.000 2.441 79 N HA 0.060 4.816 4.740 0.027 0.000 0.251 79 N C -0.379 175.108 175.510 -0.038 0.000 1.242 79 N CA 0.568 53.602 53.050 -0.027 0.000 0.898 79 N CB 0.829 39.425 38.487 0.182 0.000 1.100 79 N HN 0.480 nan 8.380 nan 0.000 0.443 80 K N 1.651 122.128 120.400 0.128 0.000 2.293 80 K HA 0.429 4.765 4.320 0.027 0.000 0.267 80 K C -0.972 175.783 176.600 0.257 0.000 1.010 80 K CA -0.554 55.839 56.287 0.176 0.000 0.875 80 K CB 1.493 34.121 32.500 0.212 0.000 1.106 80 K HN 0.207 nan 8.250 nan 0.000 0.450 81 V N 2.238 122.264 119.914 0.187 0.000 2.604 81 V HA 0.365 4.502 4.120 0.027 0.000 0.305 81 V C -0.314 175.846 176.094 0.110 0.000 1.043 81 V CA -0.799 61.570 62.300 0.114 0.000 0.888 81 V CB 2.130 34.046 31.823 0.154 0.000 0.995 81 V HN 0.715 nan 8.190 nan 0.000 0.429 82 T N 3.665 118.233 114.554 0.024 0.000 2.792 82 T HA 0.631 4.997 4.350 0.027 0.000 0.280 82 T C -0.541 174.176 174.700 0.029 0.000 0.990 82 T CA -0.419 61.702 62.100 0.036 0.000 0.960 82 T CB 1.633 70.567 68.868 0.110 0.000 0.939 82 T HN 0.374 nan 8.240 nan 0.000 0.439 83 V N 3.741 123.706 119.914 0.086 0.000 2.448 83 V HA 0.475 4.611 4.120 0.027 0.000 0.295 83 V C -0.184 176.094 176.094 0.307 0.000 1.025 83 V CA -0.830 61.585 62.300 0.192 0.000 0.859 83 V CB 1.668 33.656 31.823 0.275 0.000 0.988 83 V HN 0.852 nan 8.190 nan 0.000 0.431 84 E N 3.993 124.345 120.200 0.254 0.000 2.212 84 E HA 0.731 5.098 4.350 0.027 0.000 0.268 84 E C -1.181 175.642 176.600 0.371 0.000 0.902 84 E CA -0.573 55.951 56.400 0.207 0.000 0.779 84 E CB 2.432 32.156 29.700 0.040 0.000 1.172 84 E HN 0.727 nan 8.360 nan 0.000 0.409 85 W N 0.911 122.203 121.300 -0.013 0.000 2.959 85 W HA 0.551 5.227 4.660 0.027 0.000 0.358 85 W C -1.731 174.788 176.519 0.001 0.000 1.228 85 W CA -1.068 56.276 57.345 -0.000 0.000 1.183 85 W CB 0.785 30.249 29.460 0.006 0.000 1.467 85 W HN 0.208 nan 8.180 nan 0.000 0.578 86 K N 1.620 122.129 120.400 0.182 0.000 2.221 86 K HA 0.473 4.809 4.320 0.027 0.000 0.258 86 K C -1.374 175.352 176.600 0.210 0.000 0.944 86 K CA -0.505 55.818 56.287 0.059 0.000 0.823 86 K CB 1.955 34.491 32.500 0.059 0.000 1.113 86 K HN 0.650 nan 8.250 nan 0.000 0.431 87 E N 3.646 123.917 120.200 0.119 0.000 2.311 87 E HA 0.158 4.524 4.350 0.027 0.000 0.281 87 E C -1.098 175.566 176.600 0.106 0.000 0.905 87 E CA -0.485 56.034 56.400 0.198 0.000 0.778 87 E CB 0.689 30.613 29.700 0.373 0.000 1.240 87 E HN 0.726 nan 8.360 nan 0.000 0.410 88 N N 3.046 121.806 118.700 0.099 0.000 2.735 88 N HA -0.238 4.519 4.740 0.027 0.000 0.248 88 N C 0.681 176.214 175.510 0.038 0.000 1.083 88 N CA 1.673 54.761 53.050 0.065 0.000 0.703 88 N CB -1.421 37.105 38.487 0.066 0.000 1.005 88 N HN 1.024 nan 8.380 nan 0.000 0.550 89 G N -0.938 107.882 108.800 0.034 0.000 2.284 89 G HA2 -0.405 3.571 3.960 0.027 0.000 0.261 89 G HA3 -0.405 3.571 3.960 0.027 0.000 0.261 89 G C 0.115 175.011 174.900 -0.008 0.000 0.997 89 G CA 1.081 46.189 45.100 0.015 0.000 0.621 89 G HN 0.689 nan 8.290 nan 0.000 0.534 90 K N 0.676 121.064 120.400 -0.020 0.000 2.174 90 K HA 0.584 4.920 4.320 0.027 0.000 0.275 90 K C 0.378 176.904 176.600 -0.123 0.000 1.015 90 K CA -0.659 55.591 56.287 -0.061 0.000 0.933 90 K CB 1.197 33.661 32.500 -0.059 0.000 1.025 90 K HN -0.000 nan 8.250 nan 0.000 0.463 91 V N 5.727 125.554 119.914 -0.144 0.000 2.614 91 V HA 0.194 4.331 4.120 0.027 0.000 0.291 91 V C 0.165 176.052 176.094 -0.344 0.000 1.049 91 V CA 0.068 62.242 62.300 -0.211 0.000 1.038 91 V CB 1.180 32.914 31.823 -0.147 0.000 0.980 91 V HN 0.790 nan 8.190 nan 0.000 0.481 92 M N 5.193 124.438 119.600 -0.591 0.000 2.550 92 M HA 0.614 5.111 4.480 0.027 0.000 0.292 92 M C -0.867 174.843 176.300 -0.983 0.000 1.221 92 M CA -0.784 53.944 55.300 -0.954 0.000 0.873 92 M CB 2.279 33.838 32.600 -1.735 0.000 1.727 92 M HN 0.565 nan 8.290 nan 0.000 0.459 93 K N 1.252 121.178 120.400 -0.790 0.000 2.557 93 K HA 0.498 4.834 4.320 0.027 0.000 0.257 93 K C -2.217 174.271 176.600 -0.188 0.000 0.933 93 K CA -0.403 55.656 56.287 -0.380 0.000 0.820 93 K CB 2.314 34.686 32.500 -0.212 0.000 1.330 93 K HN 0.645 nan 8.250 nan 0.000 0.432 94 D N 1.222 121.607 120.400 -0.026 0.000 2.671 94 D HA 0.397 5.054 4.640 0.027 0.000 0.232 94 D C -1.464 174.604 176.300 -0.387 0.000 1.114 94 D CA -0.209 53.656 54.000 -0.224 0.000 0.858 94 D CB 1.881 42.483 40.800 -0.329 0.000 1.544 94 D HN 0.335 nan 8.370 nan 0.000 0.471 95 D N 1.055 121.198 120.400 -0.428 0.000 2.375 95 D HA 0.318 4.974 4.640 0.027 0.000 0.247 95 D C -0.734 175.337 176.300 -0.382 0.000 1.061 95 D CA -0.246 53.573 54.000 -0.301 0.000 0.834 95 D CB 1.389 42.123 40.800 -0.111 0.000 1.247 95 D HN 0.223 nan 8.370 nan 0.000 0.489 96 Y N -0.106 120.224 120.300 0.051 0.000 2.485 96 Y HA 0.382 4.948 4.550 0.027 0.000 0.345 96 Y C 0.215 176.116 175.900 0.001 0.000 0.998 96 Y CA -1.093 57.022 58.100 0.025 0.000 1.059 96 Y CB 1.664 40.135 38.460 0.018 0.000 1.234 96 Y HN 0.001 nan 8.280 nan 0.000 0.461 97 V N 3.648 123.648 119.914 0.143 0.000 2.350 97 V HA 0.373 4.509 4.120 0.027 0.000 0.276 97 V C -0.561 175.506 176.094 -0.045 0.000 1.028 97 V CA -0.800 61.490 62.300 -0.017 0.000 0.860 97 V CB 1.041 32.818 31.823 -0.076 0.000 0.990 97 V HN 0.546 nan 8.190 nan 0.000 0.453 98 V N 5.312 125.162 119.914 -0.106 0.000 2.284 98 V HA 0.320 4.457 4.120 0.027 0.000 0.274 98 V C -0.149 175.861 176.094 -0.141 0.000 1.023 98 V CA -0.737 61.528 62.300 -0.058 0.000 0.808 98 V CB 0.334 32.160 31.823 0.005 0.000 1.035 98 V HN 0.897 nan 8.190 nan 0.000 0.445 99 H N 2.367 121.420 119.070 -0.028 0.000 2.764 99 H HA 0.464 5.037 4.556 0.028 0.000 0.341 99 H C 0.860 176.184 175.328 -0.006 0.000 1.072 99 H CA 0.447 56.476 56.048 -0.032 0.000 1.444 99 H CB 0.792 30.527 29.762 -0.046 0.000 1.458 99 H HN 0.737 nan 8.280 nan 0.000 0.572 100 T N -0.342 114.284 114.554 0.119 0.000 2.942 100 T HA 0.530 4.897 4.350 0.027 0.000 0.289 100 T C 0.389 175.124 174.700 0.058 0.000 1.044 100 T CA -1.082 61.065 62.100 0.078 0.000 1.023 100 T CB 2.084 71.002 68.868 0.083 0.000 1.123 100 T HN 0.486 nan 8.240 nan 0.000 0.512 101 S N -0.478 115.230 115.700 0.014 0.000 2.647 101 S HA 0.760 5.246 4.470 0.027 0.000 0.284 101 S C 0.227 174.797 174.600 -0.050 0.000 1.134 101 S CA -0.379 57.810 58.200 -0.018 0.000 1.027 101 S CB 0.141 63.319 63.200 -0.037 0.000 1.180 101 S HN 1.176 nan 8.310 nan 0.000 0.521 102 A N 0.806 123.572 122.820 -0.090 0.000 2.302 102 A HA 0.588 4.925 4.320 0.027 0.000 0.285 102 A C -0.182 177.254 177.584 -0.247 0.000 1.105 102 A CA -0.536 51.406 52.037 -0.157 0.000 0.816 102 A CB -0.151 18.758 19.000 -0.151 0.000 1.067 102 A HN 0.747 nan 8.150 nan 0.000 0.489 103 I N 1.578 121.905 120.570 -0.405 0.000 2.496 103 I HA 0.210 4.397 4.170 0.027 0.000 0.285 103 I C -0.545 175.216 176.117 -0.594 0.000 1.080 103 I CA 0.024 60.877 61.300 -0.744 0.000 1.404 103 I CB 1.095 38.434 38.000 -1.101 0.000 1.403 103 I HN 0.238 nan 8.210 nan 0.000 0.539 104 V N 5.840 125.464 119.914 -0.484 0.000 2.448 104 V HA 0.254 4.391 4.120 0.027 0.000 0.295 104 V C -0.051 175.977 176.094 -0.109 0.000 1.025 104 V CA -0.810 61.349 62.300 -0.237 0.000 0.859 104 V CB 1.803 33.555 31.823 -0.118 0.000 0.988 104 V HN 0.646 nan 8.190 nan 0.000 0.431 105 N N 4.062 122.731 118.700 -0.053 0.000 2.420 105 N HA 0.216 4.973 4.740 0.027 0.000 0.249 105 N C 0.620 176.165 175.510 0.058 0.000 1.033 105 N CA -0.086 53.043 53.050 0.132 0.000 0.944 105 N CB 0.702 39.327 38.487 0.231 0.000 1.113 105 N HN 0.552 nan 8.380 nan 0.000 0.502 106 N N 2.591 121.299 118.700 0.013 0.000 2.461 106 N HA -0.045 4.711 4.740 0.027 0.000 0.188 106 N C -0.721 174.469 175.510 -0.532 0.000 1.134 106 N CA 0.535 53.410 53.050 -0.291 0.000 0.878 106 N CB 0.312 38.531 38.487 -0.447 0.000 0.972 106 N HN 0.542 nan 8.380 nan 0.000 0.456 107 Y N 0.508 120.874 120.300 0.110 0.000 2.787 107 Y HA 0.458 5.024 4.550 0.027 0.000 0.352 107 Y C 0.014 175.971 175.900 0.095 0.000 1.027 107 Y CA -0.427 57.737 58.100 0.106 0.000 1.219 107 Y CB 0.489 39.022 38.460 0.122 0.000 1.110 107 Y HN -0.286 nan 8.280 nan 0.000 0.614 108 M N 2.523 122.207 119.600 0.141 0.000 2.518 108 M HA 0.513 5.010 4.480 0.027 0.000 0.300 108 M C -1.331 175.021 176.300 0.086 0.000 1.175 108 M CA -0.579 54.786 55.300 0.108 0.000 0.890 108 M CB 2.766 35.403 32.600 0.063 0.000 1.710 108 M HN 0.596 nan 8.290 nan 0.000 0.453 109 D N -0.779 119.670 120.400 0.082 0.000 2.946 109 D HA 0.207 4.863 4.640 0.027 0.000 0.337 109 D C 0.022 176.355 176.300 0.056 0.000 1.332 109 D CA -0.736 53.304 54.000 0.066 0.000 0.935 109 D CB 0.220 41.066 40.800 0.077 0.000 1.440 109 D HN 0.589 nan 8.370 nan 0.000 0.540 110 N N 0.034 118.762 118.700 0.047 0.000 2.519 110 N HA -0.168 4.588 4.740 0.027 0.000 0.186 110 N C 0.993 176.531 175.510 0.047 0.000 1.062 110 N CA 0.605 53.678 53.050 0.039 0.000 0.910 110 N CB -0.152 38.354 38.487 0.031 0.000 0.958 110 N HN 0.334 nan 8.380 nan 0.000 0.445 111 R N 0.331 120.869 120.500 0.064 0.000 2.240 111 R HA 0.158 4.515 4.340 0.027 0.000 0.203 111 R C 0.270 176.612 176.300 0.070 0.000 1.011 111 R CA 0.023 56.169 56.100 0.076 0.000 1.007 111 R CB 0.138 30.505 30.300 0.113 0.000 0.911 111 R HN 0.056 nan 8.270 nan 0.000 0.468 112 S N 1.103 116.840 115.700 0.062 0.000 2.515 112 S HA 0.043 4.529 4.470 0.027 0.000 0.285 112 S C 1.428 176.047 174.600 0.032 0.000 1.265 112 S CA -0.189 58.040 58.200 0.048 0.000 1.079 112 S CB 0.567 63.796 63.200 0.048 0.000 0.877 112 S HN 0.134 nan 8.310 nan 0.000 0.493 113 I N 2.348 122.932 120.570 0.022 0.000 2.163 113 I HA -0.101 4.085 4.170 0.027 0.000 0.240 113 I C 1.371 177.492 176.117 0.007 0.000 1.081 113 I CA 0.732 62.041 61.300 0.015 0.000 1.353 113 I CB -0.133 37.874 38.000 0.012 0.000 1.054 113 I HN 0.684 nan 8.210 nan 0.000 0.407 114 S N -0.972 114.728 115.700 0.000 0.000 2.752 114 S HA 0.149 4.635 4.470 0.027 0.000 0.284 114 S C 0.271 174.870 174.600 -0.001 0.000 1.189 114 S CA -0.272 57.923 58.200 -0.007 0.000 0.835 114 S CB 1.092 64.280 63.200 -0.020 0.000 1.192 114 S HN 0.293 nan 8.310 nan 0.000 0.506 115 D N 0.429 120.823 120.400 -0.010 0.000 2.144 115 D HA 0.011 4.667 4.640 0.027 0.000 0.200 115 D C 0.724 177.065 176.300 0.068 0.000 0.978 115 D CA 0.954 54.962 54.000 0.013 0.000 0.833 115 D CB -0.332 40.449 40.800 -0.031 0.000 0.961 115 D HN 0.520 nan 8.370 nan 0.000 0.470 116 L N 0.041 121.271 121.223 0.012 0.000 2.313 116 L HA 0.337 4.693 4.340 0.027 0.000 0.268 116 L C 0.286 177.149 176.870 -0.011 0.000 1.010 116 L CA -1.058 53.833 54.840 0.085 0.000 0.814 116 L CB 1.802 43.784 42.059 -0.128 0.000 1.304 116 L HN -0.170 nan 8.230 nan 0.000 0.441 117 Q N 1.700 121.468 119.800 -0.053 0.000 2.304 117 Q HA 0.179 4.536 4.340 0.027 0.000 0.260 117 Q C -0.946 175.089 176.000 0.058 0.000 0.965 117 Q CA -0.610 55.131 55.803 -0.104 0.000 0.898 117 Q CB 1.253 29.839 28.738 -0.253 0.000 1.196 117 Q HN 0.321 nan 8.270 nan 0.000 0.402 118 Q N 1.824 121.654 119.800 0.050 0.000 2.288 118 Q HA 0.201 4.558 4.340 0.027 0.000 0.254 118 Q C 0.024 176.096 176.000 0.120 0.000 0.932 118 Q CA -0.000 55.848 55.803 0.075 0.000 0.902 118 Q CB 1.241 30.006 28.738 0.045 0.000 1.203 118 Q HN 0.673 nan 8.270 nan 0.000 0.415 119 T N -0.780 113.864 114.554 0.149 0.000 2.895 119 T HA 0.697 5.064 4.350 0.027 0.000 0.283 119 T C -0.295 174.475 174.700 0.117 0.000 1.014 119 T CA -0.915 61.283 62.100 0.165 0.000 1.037 119 T CB 1.542 70.549 68.868 0.232 0.000 1.006 119 T HN 0.376 nan 8.240 nan 0.000 0.468 120 K N 2.116 122.577 120.400 0.103 0.000 2.668 120 K HA 0.448 4.784 4.320 0.027 0.000 0.246 120 K C -1.231 175.417 176.600 0.080 0.000 0.976 120 K CA -0.731 55.604 56.287 0.079 0.000 0.902 120 K CB 2.262 34.797 32.500 0.058 0.000 1.172 120 K HN 0.508 nan 8.250 nan 0.000 0.452 121 V N 5.354 125.320 119.914 0.086 0.000 2.508 121 V HA 0.130 4.266 4.120 0.027 0.000 0.281 121 V C 1.117 177.252 176.094 0.068 0.000 1.041 121 V CA 0.290 62.642 62.300 0.087 0.000 1.016 121 V CB 0.671 32.554 31.823 0.099 0.000 0.984 121 V HN 0.750 nan 8.190 nan 0.000 0.478 122 I N 2.796 123.403 120.570 0.061 0.000 3.300 122 I HA 0.254 4.441 4.170 0.027 0.000 0.279 122 I C 0.696 176.840 176.117 0.046 0.000 1.172 122 I CA 0.356 61.685 61.300 0.049 0.000 1.431 122 I CB 0.464 38.490 38.000 0.044 0.000 1.240 122 I HN 0.522 nan 8.210 nan 0.000 0.453 123 K N 0.743 121.172 120.400 0.048 0.000 2.550 123 K HA 0.526 4.863 4.320 0.027 0.000 0.252 123 K C -1.757 174.874 176.600 0.052 0.000 0.943 123 K CA -0.304 56.007 56.287 0.039 0.000 0.806 123 K CB 1.999 34.509 32.500 0.017 0.000 1.289 123 K HN -0.205 nan 8.250 nan 0.000 0.435 124 V N 3.564 123.517 119.914 0.064 0.000 2.439 124 V HA 0.590 4.727 4.120 0.027 0.000 0.277 124 V C -0.052 176.099 176.094 0.094 0.000 1.008 124 V CA -0.855 61.504 62.300 0.098 0.000 0.846 124 V CB 1.102 33.010 31.823 0.142 0.000 1.031 124 V HN 0.959 nan 8.190 nan 0.000 0.441 125 A N 6.566 129.412 122.820 0.044 0.000 2.466 125 A HA 0.581 4.917 4.320 0.027 0.000 0.238 125 A C -2.296 175.424 177.584 0.226 0.000 1.074 125 A CA -0.752 51.335 52.037 0.083 0.000 0.774 125 A CB -0.204 18.782 19.000 -0.023 0.000 1.015 125 A HN 0.593 nan 8.150 nan 0.000 0.498 126 P HA 0.265 nan 4.420 nan 0.000 0.265 126 P C 0.947 178.404 177.300 0.262 0.000 1.193 126 P CA 1.773 64.985 63.100 0.187 0.000 0.765 126 P CB 0.576 32.353 31.700 0.128 0.000 0.823 127 G N 1.239 110.140 108.800 0.169 0.000 2.176 127 G HA2 -0.290 3.686 3.960 0.027 0.000 0.253 127 G HA3 -0.290 3.686 3.960 0.027 0.000 0.253 127 G C 0.327 175.141 174.900 -0.142 0.000 0.979 127 G CA -0.246 44.875 45.100 0.035 0.000 0.641 127 G HN 0.483 nan 8.290 nan 0.000 0.530 128 F N 0.221 120.208 119.950 0.063 0.000 2.775 128 F HA 0.378 4.916 4.527 0.019 0.000 0.313 128 F C 1.656 177.507 175.800 0.084 0.000 1.121 128 F CA 0.054 58.099 58.000 0.077 0.000 1.206 128 F CB 0.786 39.851 39.000 0.108 0.000 1.052 128 F HN 0.111 nan 8.300 nan 0.000 0.524 129 E N 0.534 120.847 120.200 0.189 0.000 2.268 129 E HA -0.181 4.185 4.350 0.027 0.000 0.195 129 E C 1.680 178.345 176.600 0.108 0.000 0.995 129 E CA 1.395 57.885 56.400 0.150 0.000 0.836 129 E CB -0.147 29.622 29.700 0.116 0.000 0.763 129 E HN 0.399 nan 8.360 nan 0.000 0.491 130 D N -0.279 120.155 120.400 0.057 0.000 2.355 130 D HA -0.072 4.584 4.640 0.027 0.000 0.218 130 D C 0.277 176.563 176.300 -0.023 0.000 1.004 130 D CA 0.070 54.081 54.000 0.020 0.000 0.880 130 D CB 0.067 40.859 40.800 -0.012 0.000 0.911 130 D HN -0.161 nan 8.370 nan 0.000 0.528 131 R N 0.631 121.113 120.500 -0.030 0.000 2.537 131 R HA 0.368 4.724 4.340 0.027 0.000 0.280 131 R C 0.036 176.124 176.300 -0.353 0.000 1.058 131 R CA -0.153 55.818 56.100 -0.214 0.000 1.057 131 R CB 0.604 30.820 30.300 -0.139 0.000 0.973 131 R HN 0.243 nan 8.270 nan 0.000 0.438 132 L N 3.739 124.638 121.223 -0.541 0.000 2.365 132 L HA 0.470 4.827 4.340 0.027 0.000 0.273 132 L C -0.957 175.492 176.870 -0.701 0.000 1.000 132 L CA -0.912 53.669 54.840 -0.432 0.000 0.819 132 L CB 1.382 43.353 42.059 -0.146 0.000 1.284 132 L HN 0.441 nan 8.230 nan 0.000 0.418 133 Y N 2.807 123.068 120.300 -0.065 0.000 2.338 133 Y HA 0.422 4.987 4.550 0.025 0.000 0.333 133 Y C -0.288 175.497 175.900 -0.192 0.000 0.968 133 Y CA -0.548 57.471 58.100 -0.136 0.000 1.123 133 Y CB 1.945 40.377 38.460 -0.047 0.000 1.165 133 Y HN 0.383 nan 8.280 nan 0.000 0.452 134 L N 4.815 125.969 121.223 -0.115 0.000 2.281 134 L HA 0.592 4.948 4.340 0.027 0.000 0.285 134 L C -1.072 175.619 176.870 -0.298 0.000 1.074 134 L CA -0.705 54.012 54.840 -0.205 0.000 0.817 134 L CB 0.381 42.294 42.059 -0.243 0.000 1.168 134 L HN 0.462 nan 8.230 nan 0.000 0.434 135 V N 5.218 124.821 119.914 -0.517 0.000 2.350 135 V HA 0.171 4.308 4.120 0.027 0.000 0.276 135 V C 0.336 176.198 176.094 -0.388 0.000 1.028 135 V CA -0.544 61.370 62.300 -0.643 0.000 0.860 135 V CB 1.215 32.410 31.823 -1.046 0.000 0.990 135 V HN 0.776 nan 8.190 nan 0.000 0.453 136 N N 3.538 122.090 118.700 -0.246 0.000 2.767 136 N HA 0.249 5.005 4.740 0.027 0.000 0.238 136 N C -0.245 175.262 175.510 -0.005 0.000 1.083 136 N CA -0.023 52.985 53.050 -0.070 0.000 0.964 136 N CB 0.592 39.130 38.487 0.085 0.000 1.252 136 N HN 0.763 nan 8.380 nan 0.000 0.512 137 T N 1.304 115.787 114.554 -0.118 0.000 2.693 137 T HA 0.490 4.857 4.350 0.027 0.000 0.278 137 T C -1.523 172.835 174.700 -0.569 0.000 0.994 137 T CA -0.238 61.843 62.100 -0.031 0.000 1.033 137 T CB 1.116 70.218 68.868 0.390 0.000 1.342 137 T HN 0.559 nan 8.240 nan 0.000 0.538 138 H N -0.944 118.151 119.070 0.041 0.000 3.017 138 H HA 0.626 5.199 4.556 0.028 0.000 0.346 138 H C -1.196 173.986 175.328 -0.244 0.000 1.286 138 H CA -0.618 55.342 56.048 -0.147 0.000 1.120 138 H CB 2.048 31.582 29.762 -0.381 0.000 1.860 138 H HN 0.602 nan 8.280 nan 0.000 0.542 139 T N 1.490 115.955 114.554 -0.149 0.000 2.991 139 T HA 0.395 4.761 4.350 0.027 0.000 0.303 139 T C -1.212 173.383 174.700 -0.176 0.000 1.015 139 T CA -0.705 61.276 62.100 -0.198 0.000 1.007 139 T CB 0.093 68.988 68.868 0.044 0.000 1.034 139 T HN 0.277 nan 8.240 nan 0.000 0.446 140 F N 3.844 123.752 119.950 -0.070 0.000 2.629 140 F HA 0.239 4.783 4.527 0.028 0.000 0.377 140 F C 1.893 177.674 175.800 -0.031 0.000 1.101 140 F CA -0.179 57.773 58.000 -0.081 0.000 1.301 140 F CB 0.183 39.158 39.000 -0.043 0.000 1.062 140 F HN 0.597 nan 8.300 nan 0.000 0.583 141 T N -0.414 114.232 114.554 0.153 0.000 2.849 141 T HA 0.546 4.913 4.350 0.027 0.000 0.284 141 T C 1.073 175.869 174.700 0.160 0.000 1.004 141 T CA -0.410 61.785 62.100 0.158 0.000 1.021 141 T CB 1.439 70.367 68.868 0.100 0.000 1.013 141 T HN 0.652 nan 8.240 nan 0.000 0.527 142 A N 1.193 124.117 122.820 0.173 0.000 1.930 142 A HA -0.063 4.274 4.320 0.027 0.000 0.217 142 A C 2.252 179.875 177.584 0.065 0.000 1.175 142 A CA 1.404 53.509 52.037 0.113 0.000 0.627 142 A CB -0.835 18.229 19.000 0.108 0.000 0.815 142 A HN 0.886 nan 8.150 nan 0.000 0.443 143 Q N -0.818 119.020 119.800 0.064 0.000 2.331 143 Q HA 0.415 4.771 4.340 0.027 0.000 0.203 143 Q C 1.196 177.197 176.000 0.002 0.000 0.944 143 Q CA 0.560 56.381 55.803 0.030 0.000 0.892 143 Q CB -0.572 28.185 28.738 0.031 0.000 0.983 143 Q HN 0.910 nan 8.270 nan 0.000 0.482 144 G N 0.501 109.300 108.800 -0.001 0.000 2.750 144 G HA2 -0.256 3.720 3.960 0.027 0.000 0.228 144 G HA3 -0.256 3.720 3.960 0.027 0.000 0.228 144 G C -0.442 174.438 174.900 -0.034 0.000 1.367 144 G CA -0.376 44.699 45.100 -0.041 0.000 0.871 144 G HN 0.231 nan 8.290 nan 0.000 0.560 145 S N 1.648 117.316 115.700 -0.055 0.000 2.555 145 S HA 0.311 4.797 4.470 0.027 0.000 0.293 145 S C 1.100 175.654 174.600 -0.076 0.000 1.248 145 S CA 0.942 59.100 58.200 -0.070 0.000 1.096 145 S CB 0.644 63.788 63.200 -0.092 0.000 0.881 145 S HN 0.869 nan 8.310 nan 0.000 0.498 146 D N 2.111 122.469 120.400 -0.070 0.000 2.474 146 D HA 0.171 4.827 4.640 0.027 0.000 0.213 146 D C 0.033 176.294 176.300 -0.065 0.000 1.120 146 D CA 0.054 54.023 54.000 -0.052 0.000 0.836 146 D CB 0.068 40.853 40.800 -0.025 0.000 1.019 146 D HN 0.387 nan 8.370 nan 0.000 0.507 147 L N 0.243 121.398 121.223 -0.113 0.000 2.409 147 L HA 0.483 4.839 4.340 0.027 0.000 0.262 147 L C -0.957 175.813 176.870 -0.168 0.000 0.992 147 L CA -0.866 53.906 54.840 -0.112 0.000 0.817 147 L CB 2.648 44.629 42.059 -0.131 0.000 1.350 147 L HN -0.041 nan 8.230 nan 0.000 0.411 148 H N 0.301 119.314 119.070 -0.094 0.000 2.717 148 H HA 0.313 4.885 4.556 0.027 0.000 0.366 148 H C -1.391 173.921 175.328 -0.026 0.000 1.132 148 H CA -0.971 55.044 56.048 -0.056 0.000 1.180 148 H CB 1.824 31.604 29.762 0.029 0.000 1.678 148 H HN 0.487 nan 8.280 nan 0.000 0.537 149 W N 2.519 123.973 121.300 0.257 0.000 2.181 149 W HA 0.059 4.735 4.660 0.027 0.000 0.335 149 W C 1.123 177.722 176.519 0.133 0.000 1.310 149 W CA -0.091 57.357 57.345 0.172 0.000 1.226 149 W CB 0.390 29.933 29.460 0.138 0.000 1.155 149 W HN 0.410 nan 8.180 nan 0.000 0.565 150 H N 2.079 121.349 119.070 0.332 0.000 2.646 150 H HA 0.291 4.864 4.556 0.027 0.000 0.325 150 H C 0.346 175.756 175.328 0.137 0.000 1.075 150 H CA 0.444 56.597 56.048 0.176 0.000 1.421 150 H CB 0.678 30.523 29.762 0.138 0.000 1.461 150 H HN 0.619 nan 8.280 nan 0.000 0.525 151 G N 2.829 111.683 108.800 0.091 0.000 2.795 151 G HA2 0.203 4.179 3.960 0.027 0.000 0.267 151 G HA3 0.203 4.179 3.960 0.027 0.000 0.267 151 G C -0.762 174.254 174.900 0.193 0.000 1.362 151 G CA -0.618 44.559 45.100 0.128 0.000 1.048 151 G HN 0.659 nan 8.290 nan 0.000 0.547 152 E N -0.068 120.219 120.200 0.144 0.000 2.156 152 E HA 0.305 4.672 4.350 0.027 0.000 0.279 152 E C -0.113 176.565 176.600 0.129 0.000 0.965 152 E CA -0.593 55.898 56.400 0.152 0.000 0.789 152 E CB 0.948 30.744 29.700 0.160 0.000 1.098 152 E HN 0.328 nan 8.360 nan 0.000 0.397 153 K N 3.261 123.735 120.400 0.123 0.000 2.436 153 K HA -0.047 4.289 4.320 0.027 0.000 0.275 153 K C -0.281 176.377 176.600 0.096 0.000 0.999 153 K CA -0.114 56.229 56.287 0.094 0.000 0.980 153 K CB 0.558 33.111 32.500 0.088 0.000 0.919 153 K HN 0.448 nan 8.250 nan 0.000 0.484 154 D N 2.382 122.834 120.400 0.086 0.000 2.302 154 D HA -0.001 4.655 4.640 0.027 0.000 0.248 154 D C 0.836 177.172 176.300 0.061 0.000 1.094 154 D CA -0.065 53.987 54.000 0.086 0.000 0.897 154 D CB 1.269 42.113 40.800 0.073 0.000 1.200 154 D HN 0.597 nan 8.370 nan 0.000 0.429 155 K N 2.431 122.866 120.400 0.058 0.000 2.147 155 K HA -0.184 4.152 4.320 0.027 0.000 0.205 155 K C 1.149 177.768 176.600 0.031 0.000 1.049 155 K CA 0.931 57.242 56.287 0.041 0.000 0.936 155 K CB -0.015 32.507 32.500 0.037 0.000 0.722 155 K HN 0.094 nan 8.250 nan 0.000 0.446 156 N N 1.091 119.809 118.700 0.029 0.000 2.521 156 N HA 0.065 4.821 4.740 0.027 0.000 0.188 156 N C -0.474 175.044 175.510 0.014 0.000 1.146 156 N CA 0.260 53.320 53.050 0.017 0.000 0.893 156 N CB 0.122 38.613 38.487 0.008 0.000 0.975 156 N HN 0.426 nan 8.380 nan 0.000 0.451 157 A N -0.747 122.086 122.820 0.022 0.000 2.304 157 A HA 0.624 4.961 4.320 0.027 0.000 0.271 157 A C 0.891 178.486 177.584 0.019 0.000 1.091 157 A CA -0.218 51.830 52.037 0.019 0.000 0.812 157 A CB 0.016 19.033 19.000 0.028 0.000 1.056 157 A HN 0.243 nan 8.150 nan 0.000 0.489 158 G N -0.459 108.350 108.800 0.016 0.000 2.614 158 G HA2 0.364 4.340 3.960 0.027 0.000 0.239 158 G HA3 0.364 4.340 3.960 0.027 0.000 0.239 158 G C 0.834 175.746 174.900 0.021 0.000 1.240 158 G CA -0.449 44.660 45.100 0.016 0.000 0.842 158 G HN 0.642 nan 8.290 nan 0.000 0.584 159 I N 0.560 121.142 120.570 0.019 0.000 2.252 159 I HA -0.113 4.074 4.170 0.027 0.000 0.245 159 I C 2.330 178.462 176.117 0.024 0.000 1.102 159 I CA 1.096 62.409 61.300 0.022 0.000 1.385 159 I CB -0.117 37.894 38.000 0.018 0.000 1.064 159 I HN 0.393 nan 8.210 nan 0.000 0.414 160 L N -0.005 121.231 121.223 0.022 0.000 2.554 160 L HA -0.010 4.347 4.340 0.027 0.000 0.226 160 L C 0.033 176.920 176.870 0.028 0.000 1.137 160 L CA 0.042 54.897 54.840 0.024 0.000 0.863 160 L CB -0.554 41.517 42.059 0.020 0.000 0.985 160 L HN 0.121 nan 8.230 nan 0.000 0.451 161 D N 1.365 121.781 120.400 0.027 0.000 2.414 161 D HA 0.253 4.909 4.640 0.027 0.000 0.242 161 D C 0.446 176.769 176.300 0.038 0.000 1.129 161 D CA 0.201 54.218 54.000 0.028 0.000 0.885 161 D CB 1.046 41.859 40.800 0.022 0.000 1.198 161 D HN 0.090 nan 8.370 nan 0.000 0.437 162 A N 1.813 124.656 122.820 0.038 0.000 2.386 162 A HA 0.529 4.866 4.320 0.027 0.000 0.246 162 A C 0.995 178.601 177.584 0.036 0.000 1.089 162 A CA 0.081 52.151 52.037 0.056 0.000 0.790 162 A CB 0.100 19.132 19.000 0.053 0.000 1.042 162 A HN 0.514 nan 8.150 nan 0.000 0.497 163 G N 0.359 109.196 108.800 0.061 0.000 2.606 163 G HA2 0.483 4.459 3.960 0.027 0.000 0.252 163 G HA3 0.483 4.459 3.960 0.027 0.000 0.252 163 G C -1.984 172.780 174.900 -0.227 0.000 1.206 163 G CA -0.655 44.425 45.100 -0.033 0.000 0.861 163 G HN 0.695 nan 8.290 nan 0.000 0.561 164 P HA 0.549 nan 4.420 nan 0.000 0.284 164 P C -0.437 176.689 177.300 -0.291 0.000 1.292 164 P CA -0.328 62.661 63.100 -0.185 0.000 0.800 164 P CB 1.588 33.252 31.700 -0.059 0.000 1.188 165 A N -0.573 122.091 122.820 -0.260 0.000 2.256 165 A HA 0.740 5.076 4.320 0.027 0.000 0.318 165 A C -0.029 177.501 177.584 -0.091 0.000 1.103 165 A CA -0.340 51.518 52.037 -0.298 0.000 0.860 165 A CB 0.667 19.121 19.000 -0.910 0.000 1.182 165 A HN 0.609 nan 8.150 nan 0.000 0.501 166 T N -2.064 112.523 114.554 0.056 0.000 2.769 166 T HA 0.610 4.976 4.350 0.027 0.000 0.306 166 T C 0.230 175.107 174.700 0.295 0.000 1.400 166 T CA 1.172 63.366 62.100 0.156 0.000 1.007 166 T CB 0.756 69.696 68.868 0.120 0.000 1.392 166 T HN 2.718 nan 8.240 nan 0.000 0.500 167 G N 1.204 110.153 108.800 0.247 0.000 2.569 167 G HA2 0.239 4.215 3.960 0.027 0.000 0.259 167 G HA3 0.239 4.215 3.960 0.027 0.000 0.259 167 G C 0.285 175.403 174.900 0.364 0.000 1.263 167 G CA 0.071 45.360 45.100 0.316 0.000 0.928 167 G HN 1.809 nan 8.290 nan 0.000 0.572 168 A N -1.990 121.078 122.820 0.413 0.000 2.806 168 A HA 0.628 4.964 4.320 0.027 0.000 0.266 168 A C 1.383 179.121 177.584 0.256 0.000 0.926 168 A CA 0.973 53.179 52.037 0.281 0.000 1.068 168 A CB 0.292 19.370 19.000 0.130 0.000 1.189 168 A HN 1.579 nan 8.150 nan 0.000 0.481 169 L N 0.529 121.827 121.223 0.126 0.000 2.127 169 L HA 0.012 4.368 4.340 0.027 0.000 0.211 169 L C -0.993 175.853 176.870 -0.041 0.000 1.089 169 L CA 2.348 57.092 54.840 -0.161 0.000 0.757 169 L CB -0.682 40.942 42.059 -0.724 0.000 0.899 169 L HN 0.247 nan 8.230 nan 0.000 0.434 170 P HA -0.161 nan 4.420 nan 0.000 0.230 170 P C 0.369 177.738 177.300 0.115 0.000 1.158 170 P CA 0.657 63.737 63.100 -0.032 0.000 0.769 170 P CB -0.235 31.384 31.700 -0.134 0.000 0.807 171 F N 1.507 121.487 119.950 0.049 0.000 2.677 171 F HA 0.162 4.706 4.527 0.027 0.000 0.358 171 F C 0.087 175.981 175.800 0.157 0.000 1.266 171 F CA -0.041 58.033 58.000 0.122 0.000 1.262 171 F CB -0.864 38.200 39.000 0.106 0.000 1.684 171 F HN -0.188 nan 8.300 nan 0.000 0.671 172 D N 4.147 124.530 120.400 -0.029 0.000 2.964 172 D HA 0.547 5.203 4.640 0.027 0.000 0.234 172 D C -1.408 174.747 176.300 -0.241 0.000 1.223 172 D CA -0.377 53.589 54.000 -0.057 0.000 0.889 172 D CB 1.519 42.341 40.800 0.038 0.000 1.609 172 D HN 0.346 nan 8.370 nan 0.000 0.523 173 I N 1.583 121.872 120.570 -0.469 0.000 2.882 173 I HA 0.625 4.811 4.170 0.027 0.000 0.298 173 I C -1.127 174.363 176.117 -1.045 0.000 1.462 173 I CA -0.819 60.091 61.300 -0.650 0.000 1.000 173 I CB 1.875 39.323 38.000 -0.920 0.000 1.340 173 I HN 0.566 nan 8.210 nan 0.000 0.462 174 A N 7.272 129.505 122.820 -0.978 0.000 2.477 174 A HA 0.572 4.908 4.320 0.027 0.000 0.246 174 A C -2.570 174.666 177.584 -0.581 0.000 1.078 174 A CA -0.905 50.435 52.037 -1.161 0.000 0.770 174 A CB -0.402 17.912 19.000 -1.144 0.000 1.011 174 A HN 0.358 nan 8.150 nan 0.000 0.494 175 P HA 0.385 nan 4.420 nan 0.000 0.281 175 P C -1.087 176.118 177.300 -0.158 0.000 1.249 175 P CA -0.089 62.849 63.100 -0.271 0.000 0.810 175 P CB 0.737 32.297 31.700 -0.234 0.000 1.008 176 F N 1.149 120.907 119.950 -0.321 0.000 2.716 176 F HA 0.334 4.877 4.527 0.027 0.000 0.354 176 F C -0.999 174.735 175.800 -0.111 0.000 1.168 176 F CA -0.020 57.915 58.000 -0.108 0.000 1.045 176 F CB 1.146 40.209 39.000 0.105 0.000 1.311 176 F HN 0.083 nan 8.300 nan 0.000 0.477 177 T N 6.835 121.124 114.554 -0.442 0.000 2.864 177 T HA 0.601 4.968 4.350 0.027 0.000 0.299 177 T C -1.079 173.530 174.700 -0.150 0.000 1.011 177 T CA -0.426 61.506 62.100 -0.279 0.000 0.975 177 T CB 0.735 69.362 68.868 -0.402 0.000 0.962 177 T HN 0.431 nan 8.240 nan 0.000 0.448 178 F N 0.866 120.812 119.950 -0.007 0.000 2.668 178 F HA 0.806 5.349 4.527 0.026 0.000 0.309 178 F C -1.835 174.059 175.800 0.157 0.000 1.117 178 F CA -1.680 56.395 58.000 0.127 0.000 0.951 178 F CB 1.109 40.134 39.000 0.042 0.000 1.323 178 F HN 0.308 nan 8.300 nan 0.000 0.451 179 I N 3.187 123.958 120.570 0.334 0.000 2.377 179 I HA 0.514 4.700 4.170 0.027 0.000 0.293 179 I C -0.865 175.387 176.117 0.226 0.000 0.987 179 I CA -1.299 60.098 61.300 0.162 0.000 1.185 179 I CB 1.756 39.884 38.000 0.214 0.000 1.341 179 I HN 0.616 nan 8.210 nan 0.000 0.455 180 V N 6.319 126.329 119.914 0.160 0.000 2.483 180 V HA 0.350 4.486 4.120 0.027 0.000 0.295 180 V C -0.574 175.656 176.094 0.228 0.000 1.035 180 V CA -0.366 62.085 62.300 0.251 0.000 0.896 180 V CB 2.001 34.010 31.823 0.310 0.000 0.986 180 V HN 0.882 nan 8.190 nan 0.000 0.447 181 D N 2.887 123.412 120.400 0.208 0.000 2.506 181 D HA 0.226 4.883 4.640 0.027 0.000 0.272 181 D C 1.012 177.453 176.300 0.236 0.000 1.214 181 D CA 0.347 54.456 54.000 0.181 0.000 1.067 181 D CB 0.767 41.643 40.800 0.127 0.000 1.117 181 D HN 0.563 nan 8.370 nan 0.000 0.578 182 T N -3.592 111.091 114.554 0.216 0.000 3.148 182 T HA 0.021 4.388 4.350 0.027 0.000 0.253 182 T C 0.708 175.516 174.700 0.180 0.000 1.134 182 T CA 0.172 62.408 62.100 0.225 0.000 1.051 182 T CB -0.176 68.826 68.868 0.223 0.000 0.959 182 T HN 0.324 nan 8.240 nan 0.000 0.525 183 E N 0.982 121.285 120.200 0.172 0.000 2.474 183 E HA 0.239 4.605 4.350 0.027 0.000 0.195 183 E C 1.599 178.296 176.600 0.161 0.000 1.039 183 E CA 0.399 56.889 56.400 0.151 0.000 0.881 183 E CB 0.036 29.825 29.700 0.147 0.000 0.970 183 E HN 0.700 nan 8.360 nan 0.000 0.486 184 G N 1.947 110.863 108.800 0.193 0.000 2.153 184 G HA2 -0.248 3.728 3.960 0.027 0.000 0.252 184 G HA3 -0.248 3.728 3.960 0.027 0.000 0.252 184 G C 0.048 175.105 174.900 0.262 0.000 0.994 184 G CA 0.139 45.369 45.100 0.217 0.000 0.698 184 G HN 0.152 nan 8.290 nan 0.000 0.521 185 E N -0.295 120.062 120.200 0.262 0.000 2.283 185 E HA 0.356 4.722 4.350 0.027 0.000 0.278 185 E C -0.193 176.625 176.600 0.364 0.000 1.027 185 E CA -0.743 55.843 56.400 0.310 0.000 0.843 185 E CB 0.627 30.527 29.700 0.333 0.000 1.062 185 E HN 0.244 nan 8.360 nan 0.000 0.401 186 Y N 2.181 122.565 120.300 0.140 0.000 2.569 186 Y HA -0.000 4.566 4.550 0.027 0.000 0.332 186 Y C 1.482 177.430 175.900 0.081 0.000 1.120 186 Y CA 0.188 58.389 58.100 0.168 0.000 1.416 186 Y CB 0.345 38.839 38.460 0.056 0.000 1.210 186 Y HN 0.215 nan 8.280 nan 0.000 0.528 187 R N 1.878 122.491 120.500 0.189 0.000 2.476 187 R HA 0.093 4.449 4.340 0.027 0.000 0.276 187 R C -1.127 175.189 176.300 0.026 0.000 0.941 187 R CA -0.137 55.940 56.100 -0.039 0.000 1.088 187 R CB 0.327 30.536 30.300 -0.153 0.000 1.216 187 R HN 0.777 nan 8.270 nan 0.000 0.533 188 W N 0.060 121.366 121.300 0.010 0.000 3.419 188 W HA 0.365 5.041 4.660 0.027 0.000 0.298 188 W C -1.987 174.706 176.519 0.291 0.000 1.260 188 W CA -1.281 56.105 57.345 0.069 0.000 1.199 188 W CB 0.948 30.449 29.460 0.068 0.000 1.349 188 W HN -0.070 nan 8.180 nan 0.000 0.557 189 W N 8.305 129.226 121.300 -0.631 0.000 3.042 189 W HA 0.516 5.192 4.660 0.027 0.000 0.337 189 W C -2.015 173.800 176.519 -1.173 0.000 1.086 189 W CA -1.062 55.895 57.345 -0.647 0.000 1.236 189 W CB 1.629 30.892 29.460 -0.329 0.000 1.381 189 W HN 0.302 nan 8.180 nan 0.000 0.472 190 L N 6.690 126.937 121.223 -1.626 0.000 2.261 190 L HA 0.215 4.571 4.340 0.027 0.000 0.289 190 L C 0.444 176.528 176.870 -1.311 0.000 1.059 190 L CA 0.236 54.271 54.840 -1.342 0.000 0.816 190 L CB 0.337 41.784 42.059 -1.021 0.000 1.191 190 L HN 0.328 nan 8.230 nan 0.000 0.431 191 D N 3.089 123.000 120.400 -0.815 0.000 2.583 191 D HA -0.098 4.558 4.640 0.027 0.000 0.232 191 D C 0.872 176.916 176.300 -0.426 0.000 1.128 191 D CA 0.590 54.330 54.000 -0.434 0.000 0.859 191 D CB 0.972 41.637 40.800 -0.226 0.000 1.169 191 D HN 0.678 nan 8.370 nan 0.000 0.481 192 Q N 2.055 121.718 119.800 -0.228 0.000 2.170 192 Q HA -0.158 4.198 4.340 0.027 0.000 0.203 192 Q C 0.892 176.887 176.000 -0.008 0.000 0.976 192 Q CA 1.263 57.010 55.803 -0.094 0.000 0.858 192 Q CB 0.162 29.012 28.738 0.186 0.000 0.907 192 Q HN 0.530 nan 8.270 nan 0.000 0.433 193 D N -0.300 120.081 120.400 -0.031 0.000 2.348 193 D HA -0.075 4.582 4.640 0.027 0.000 0.216 193 D C 1.507 177.707 176.300 -0.167 0.000 0.970 193 D CA 0.801 54.775 54.000 -0.044 0.000 0.889 193 D CB -0.179 40.594 40.800 -0.045 0.000 0.912 193 D HN 0.191 nan 8.370 nan 0.000 0.524 194 T N 0.069 114.421 114.554 -0.336 0.000 2.624 194 T HA -0.189 4.177 4.350 0.027 0.000 0.268 194 T C 1.277 175.569 174.700 -0.679 0.000 1.041 194 T CA 1.229 62.947 62.100 -0.636 0.000 1.159 194 T CB -0.188 68.067 68.868 -1.021 0.000 0.863 194 T HN 0.177 nan 8.240 nan 0.000 0.434 195 F N -1.993 117.832 119.950 -0.209 0.000 2.740 195 F HA 0.438 4.981 4.527 0.027 0.000 0.304 195 F C 0.291 176.061 175.800 -0.049 0.000 1.098 195 F CA -1.415 56.442 58.000 -0.238 0.000 1.258 195 F CB 0.182 38.932 39.000 -0.416 0.000 1.061 195 F HN 0.069 nan 8.300 nan 0.000 0.598 196 Y N 0.800 121.119 120.300 0.032 0.000 2.468 196 Y HA 0.551 5.118 4.550 0.028 0.000 0.342 196 Y C -1.177 174.756 175.900 0.056 0.000 1.021 196 Y CA -1.584 56.535 58.100 0.031 0.000 1.079 196 Y CB 1.345 39.799 38.460 -0.011 0.000 1.226 196 Y HN -0.111 nan 8.280 nan 0.000 0.460 197 D N 2.776 122.822 120.400 -0.590 0.000 2.323 197 D HA 0.243 4.900 4.640 0.027 0.000 0.242 197 D C 0.305 176.304 176.300 -0.503 0.000 1.347 197 D CA 0.016 53.829 54.000 -0.312 0.000 0.988 197 D CB 0.941 41.654 40.800 -0.145 0.000 1.314 197 D HN 0.837 nan 8.370 nan 0.000 0.564 198 G N 2.160 110.794 108.800 -0.277 0.000 2.712 198 G HA2 -0.100 3.876 3.960 0.027 0.000 0.212 198 G HA3 -0.100 3.876 3.960 0.027 0.000 0.212 198 G C 1.356 176.290 174.900 0.056 0.000 1.142 198 G CA 0.094 45.117 45.100 -0.128 0.000 0.789 198 G HN 0.359 nan 8.290 nan 0.000 0.535 199 R N -0.418 120.136 120.500 0.089 0.000 2.127 199 R HA 0.108 4.465 4.340 0.027 0.000 0.217 199 R C 0.368 176.668 176.300 0.000 0.000 1.074 199 R CA 0.179 56.311 56.100 0.054 0.000 0.991 199 R CB 0.089 30.413 30.300 0.040 0.000 0.895 199 R HN 0.216 nan 8.270 nan 0.000 0.450 200 D N 0.050 120.432 120.400 -0.031 0.000 2.387 200 D HA 0.116 4.772 4.640 0.027 0.000 0.251 200 D C -0.148 176.122 176.300 -0.050 0.000 1.141 200 D CA -0.140 53.838 54.000 -0.037 0.000 0.987 200 D CB 0.882 41.655 40.800 -0.044 0.000 1.116 200 D HN -0.183 nan 8.370 nan 0.000 0.491 201 R N 0.784 121.263 120.500 -0.034 0.000 2.865 201 R HA 0.186 4.542 4.340 0.027 0.000 0.370 201 R C -0.804 175.481 176.300 -0.025 0.000 1.168 201 R CA -0.382 55.697 56.100 -0.034 0.000 1.058 201 R CB 0.366 30.655 30.300 -0.019 0.000 1.419 201 R HN 0.180 nan 8.270 nan 0.000 0.580 202 D N 0.679 121.059 120.400 -0.032 0.000 2.396 202 D HA 0.111 4.768 4.640 0.027 0.000 0.225 202 D C 0.986 177.277 176.300 -0.016 0.000 1.121 202 D CA -0.291 53.702 54.000 -0.011 0.000 0.853 202 D CB 0.745 41.539 40.800 -0.010 0.000 1.043 202 D HN 0.170 nan 8.370 nan 0.000 0.500 203 I N 2.998 123.576 120.570 0.013 0.000 2.567 203 I HA -0.230 3.957 4.170 0.027 0.000 0.257 203 I C 1.840 178.011 176.117 0.090 0.000 1.184 203 I CA 0.282 61.596 61.300 0.023 0.000 1.451 203 I CB -0.083 37.921 38.000 0.007 0.000 1.089 203 I HN 0.408 nan 8.210 nan 0.000 0.441 204 N N 1.427 120.191 118.700 0.107 0.000 2.272 204 N HA -0.177 4.579 4.740 0.027 0.000 0.185 204 N C 0.970 176.427 175.510 -0.089 0.000 1.014 204 N CA 1.263 54.358 53.050 0.075 0.000 0.870 204 N CB -0.102 38.439 38.487 0.090 0.000 0.975 204 N HN 0.464 nan 8.380 nan 0.000 0.433 205 K N 0.273 120.647 120.400 -0.044 0.000 2.593 205 K HA 0.217 4.553 4.320 0.027 0.000 0.208 205 K C -0.059 176.471 176.600 -0.117 0.000 1.051 205 K CA -0.253 55.997 56.287 -0.062 0.000 1.111 205 K CB 0.793 33.231 32.500 -0.104 0.000 0.849 205 K HN -0.082 nan 8.250 nan 0.000 0.479 206 R N 0.060 120.564 120.500 0.007 0.000 2.873 206 R HA 0.661 5.017 4.340 0.027 0.000 0.264 206 R C 0.430 176.878 176.300 0.247 0.000 1.026 206 R CA -0.416 55.730 56.100 0.078 0.000 1.002 206 R CB 1.638 31.945 30.300 0.010 0.000 1.174 206 R HN 0.325 nan 8.270 nan 0.000 0.488 207 G N 0.060 109.044 108.800 0.307 0.000 2.265 207 G HA2 -0.131 3.845 3.960 0.027 0.000 0.246 207 G HA3 -0.131 3.845 3.960 0.027 0.000 0.246 207 G C -1.866 173.123 174.900 0.148 0.000 1.299 207 G CA -0.725 44.521 45.100 0.244 0.000 1.117 207 G HN 0.450 nan 8.290 nan 0.000 0.485 208 Y N 0.095 120.393 120.300 -0.002 0.000 2.402 208 Y HA 0.577 5.143 4.550 0.027 0.000 0.325 208 Y C -0.003 175.839 175.900 -0.095 0.000 1.009 208 Y CA -1.057 56.916 58.100 -0.212 0.000 1.278 208 Y CB 1.274 39.487 38.460 -0.410 0.000 1.105 208 Y HN 0.697 nan 8.280 nan 0.000 0.476 209 L N 6.970 128.332 121.223 0.233 0.000 2.433 209 L HA 0.360 4.717 4.340 0.027 0.000 0.275 209 L C -1.137 175.938 176.870 0.342 0.000 1.128 209 L CA 0.973 55.966 54.840 0.255 0.000 0.875 209 L CB -0.247 41.921 42.059 0.182 0.000 1.171 209 L HN 0.737 nan 8.230 nan 0.000 0.463 210 M N 3.217 122.951 119.600 0.223 0.000 2.813 210 M HA 0.502 4.999 4.480 0.027 0.000 0.270 210 M C 0.763 177.214 176.300 0.251 0.000 1.267 210 M CA -0.356 55.062 55.300 0.196 0.000 0.822 210 M CB 1.975 34.462 32.600 -0.188 0.000 1.671 210 M HN 0.482 nan 8.290 nan 0.000 0.468 211 G N 1.378 110.393 108.800 0.359 0.000 2.221 211 G HA2 -0.200 3.777 3.960 0.027 0.000 0.265 211 G HA3 -0.200 3.777 3.960 0.027 0.000 0.265 211 G C -0.317 174.744 174.900 0.269 0.000 1.041 211 G CA -0.246 45.041 45.100 0.313 0.000 0.807 211 G HN 0.615 nan 8.290 nan 0.000 0.502 212 I N 1.118 121.867 120.570 0.298 0.000 2.494 212 I HA 0.221 4.408 4.170 0.027 0.000 0.289 212 I C 0.632 176.897 176.117 0.246 0.000 1.106 212 I CA 0.181 61.654 61.300 0.288 0.000 1.369 212 I CB 0.176 38.350 38.000 0.290 0.000 1.410 212 I HN 0.052 nan 8.210 nan 0.000 0.523 213 R N 5.360 125.976 120.500 0.193 0.000 2.621 213 R HA 0.349 4.706 4.340 0.027 0.000 0.284 213 R C -0.624 175.613 176.300 -0.104 0.000 0.998 213 R CA -0.979 55.152 56.100 0.051 0.000 0.895 213 R CB 1.777 32.030 30.300 -0.079 0.000 1.195 213 R HN 0.561 nan 8.270 nan 0.000 0.450 214 E N 1.331 121.347 120.200 -0.308 0.000 2.398 214 E HA 0.056 4.422 4.350 0.027 0.000 0.263 214 E C -0.228 176.071 176.600 -0.503 0.000 1.046 214 E CA 0.096 56.046 56.400 -0.750 0.000 0.908 214 E CB 0.827 30.107 29.700 -0.700 0.000 0.963 214 E HN 0.594 nan 8.360 nan 0.000 0.431 215 T N 0.631 114.859 114.554 -0.544 0.000 2.948 215 T HA 0.375 4.741 4.350 0.027 0.000 0.285 215 T C -2.009 172.505 174.700 -0.309 0.000 1.019 215 T CA -1.785 60.111 62.100 -0.341 0.000 1.013 215 T CB 1.386 70.092 68.868 -0.269 0.000 1.117 215 T HN 0.251 nan 8.240 nan 0.000 0.533 216 P HA 0.103 nan 4.420 nan 0.000 0.231 216 P C 0.825 178.017 177.300 -0.180 0.000 1.158 216 P CA 0.598 63.588 63.100 -0.183 0.000 0.763 216 P CB 0.046 31.666 31.700 -0.133 0.000 0.805 217 R N -1.838 118.541 120.500 -0.201 0.000 2.362 217 R HA 0.322 4.679 4.340 0.027 0.000 0.227 217 R C 1.137 177.299 176.300 -0.231 0.000 0.905 217 R CA 0.528 56.523 56.100 -0.175 0.000 1.067 217 R CB -0.117 30.103 30.300 -0.134 0.000 1.078 217 R HN 0.077 nan 8.270 nan 0.000 0.516 218 G N 1.586 110.183 108.800 -0.339 0.000 2.143 218 G HA2 -0.323 3.653 3.960 0.027 0.000 0.248 218 G HA3 -0.323 3.653 3.960 0.027 0.000 0.248 218 G C 0.321 174.884 174.900 -0.561 0.000 0.991 218 G CA 0.702 45.528 45.100 -0.455 0.000 0.689 218 G HN 0.452 nan 8.290 nan 0.000 0.522 219 T N -2.263 111.970 114.554 -0.534 0.000 2.889 219 T HA 0.832 5.199 4.350 0.027 0.000 0.278 219 T C -0.199 174.014 174.700 -0.812 0.000 0.995 219 T CA -0.904 60.933 62.100 -0.438 0.000 0.966 219 T CB 1.979 70.730 68.868 -0.195 0.000 1.237 219 T HN 0.481 nan 8.240 nan 0.000 0.591 220 F N 0.165 119.796 119.950 -0.532 0.000 2.576 220 F HA 0.580 5.123 4.527 0.027 0.000 0.313 220 F C 0.722 176.245 175.800 -0.461 0.000 1.078 220 F CA -0.988 56.659 58.000 -0.588 0.000 0.921 220 F CB 2.517 40.984 39.000 -0.889 0.000 1.232 220 F HN 0.910 nan 8.300 nan 0.000 0.459 221 T N -0.158 114.374 114.554 -0.036 0.000 2.943 221 T HA 0.938 5.304 4.350 0.027 0.000 0.284 221 T C -0.588 174.250 174.700 0.229 0.000 1.015 221 T CA -0.635 61.549 62.100 0.140 0.000 1.042 221 T CB 1.896 70.848 68.868 0.141 0.000 1.055 221 T HN 1.021 nan 8.240 nan 0.000 0.500 222 A N 0.856 123.879 122.820 0.339 0.000 2.610 222 A HA 0.758 5.095 4.320 0.027 0.000 0.291 222 A C -0.668 177.121 177.584 0.342 0.000 1.086 222 A CA -0.607 51.628 52.037 0.331 0.000 0.677 222 A CB 1.310 20.541 19.000 0.385 0.000 1.278 222 A HN 1.867 nan 8.150 nan 0.000 0.414 223 V N -1.467 118.615 119.914 0.279 0.000 2.769 223 V HA 0.899 5.035 4.120 0.027 0.000 0.312 223 V C -0.580 175.675 176.094 0.268 0.000 1.061 223 V CA -0.533 61.938 62.300 0.285 0.000 0.931 223 V CB 1.601 33.550 31.823 0.210 0.000 1.010 223 V HN 1.071 nan 8.190 nan 0.000 0.433 224 Q N 1.802 121.796 119.800 0.324 0.000 2.334 224 Q HA 0.516 4.873 4.340 0.027 0.000 0.249 224 Q C 0.392 176.590 176.000 0.331 0.000 0.909 224 Q CA 0.435 56.421 55.803 0.305 0.000 0.823 224 Q CB 1.506 30.411 28.738 0.278 0.000 1.353 224 Q HN 1.857 nan 8.270 nan 0.000 0.433 225 G N 3.111 112.090 108.800 0.298 0.000 2.601 225 G HA2 -0.347 3.629 3.960 0.027 0.000 0.306 225 G HA3 -0.347 3.629 3.960 0.027 0.000 0.306 225 G C 0.268 175.365 174.900 0.327 0.000 1.172 225 G CA 0.596 45.880 45.100 0.307 0.000 0.966 225 G HN 0.576 nan 8.290 nan 0.000 0.542 226 Q N 1.920 121.947 119.800 0.378 0.000 2.219 226 Q HA 0.285 4.641 4.340 0.027 0.000 0.209 226 Q C 0.567 176.693 176.000 0.210 0.000 0.854 226 Q CA 0.492 56.495 55.803 0.335 0.000 0.960 226 Q CB 0.414 29.376 28.738 0.373 0.000 1.116 226 Q HN 0.811 nan 8.270 nan 0.000 0.500 227 H N -0.228 118.906 119.070 0.107 0.000 2.747 227 H HA 0.408 4.980 4.556 0.027 0.000 0.371 227 H C -0.614 174.653 175.328 -0.102 0.000 1.161 227 H CA -0.812 55.174 56.048 -0.104 0.000 1.167 227 H CB 2.114 31.660 29.762 -0.359 0.000 1.732 227 H HN 0.120 nan 8.280 nan 0.000 0.544 228 W N 1.758 122.897 121.300 -0.268 0.000 2.781 228 W HA 0.553 5.229 4.660 0.027 0.000 0.345 228 W C -2.210 174.073 176.519 -0.392 0.000 1.085 228 W CA -1.013 56.198 57.345 -0.223 0.000 1.198 228 W CB 0.435 29.876 29.460 -0.031 0.000 1.423 228 W HN 0.499 nan 8.180 nan 0.000 0.532 229 Y N 0.471 120.923 120.300 0.253 0.000 2.609 229 Y HA 0.467 5.034 4.550 0.027 0.000 0.342 229 Y C -0.458 175.596 175.900 0.256 0.000 1.058 229 Y CA -1.248 56.906 58.100 0.090 0.000 1.055 229 Y CB 2.470 40.852 38.460 -0.130 0.000 1.292 229 Y HN 0.503 nan 8.280 nan 0.000 0.476 230 E N 1.676 122.121 120.200 0.408 0.000 2.292 230 E HA 0.599 4.966 4.350 0.027 0.000 0.272 230 E C -1.974 174.860 176.600 0.389 0.000 0.881 230 E CA -0.681 55.897 56.400 0.296 0.000 0.754 230 E CB 1.853 31.668 29.700 0.192 0.000 1.201 230 E HN 0.479 nan 8.360 nan 0.000 0.425 231 F N 1.090 121.208 119.950 0.280 0.000 2.662 231 F HA 0.621 5.164 4.527 0.027 0.000 0.312 231 F C -1.247 174.699 175.800 0.242 0.000 1.113 231 F CA -1.038 57.116 58.000 0.256 0.000 0.951 231 F CB 0.956 40.158 39.000 0.336 0.000 1.344 231 F HN 0.315 nan 8.300 nan 0.000 0.462 232 D N 0.837 121.467 120.400 0.385 0.000 2.525 232 D HA 0.314 4.970 4.640 0.027 0.000 0.249 232 D C 0.511 177.053 176.300 0.403 0.000 1.072 232 D CA -0.825 53.347 54.000 0.286 0.000 1.067 232 D CB 0.845 41.797 40.800 0.255 0.000 1.282 232 D HN 0.513 nan 8.370 nan 0.000 0.587 233 M N -0.337 119.390 119.600 0.211 0.000 2.619 233 M HA 0.060 4.556 4.480 0.027 0.000 0.251 233 M C 0.980 177.608 176.300 0.548 0.000 1.106 233 M CA 0.577 55.950 55.300 0.121 0.000 1.086 233 M CB -0.498 31.842 32.600 -0.434 0.000 1.465 233 M HN 0.421 nan 8.290 nan 0.000 0.506 234 M N -0.792 119.127 119.600 0.532 0.000 2.561 234 M HA 0.176 4.672 4.480 0.027 0.000 0.238 234 M C 1.228 177.774 176.300 0.409 0.000 1.131 234 M CA 0.424 55.980 55.300 0.426 0.000 1.046 234 M CB -0.919 31.806 32.600 0.208 0.000 1.532 234 M HN 0.471 nan 8.290 nan 0.000 0.497 235 G N 1.016 110.067 108.800 0.418 0.000 2.143 235 G HA2 -0.257 3.719 3.960 0.027 0.000 0.249 235 G HA3 -0.257 3.719 3.960 0.027 0.000 0.249 235 G C 0.169 175.118 174.900 0.082 0.000 0.981 235 G CA 0.218 45.469 45.100 0.252 0.000 0.665 235 G HN 0.518 nan 8.290 nan 0.000 0.528 236 Q N 0.401 120.176 119.800 -0.042 0.000 2.296 236 Q HA 0.460 4.817 4.340 0.027 0.000 0.262 236 Q C 0.363 176.361 176.000 -0.003 0.000 0.981 236 Q CA -0.423 55.176 55.803 -0.341 0.000 0.905 236 Q CB 0.875 29.207 28.738 -0.677 0.000 1.186 236 Q HN 0.220 nan 8.270 nan 0.000 0.399 237 V N 7.421 127.341 119.914 0.010 0.000 2.387 237 V HA -0.008 4.129 4.120 0.027 0.000 0.260 237 V C 1.009 177.172 176.094 0.115 0.000 1.054 237 V CA 0.263 62.660 62.300 0.161 0.000 0.967 237 V CB 0.370 32.285 31.823 0.152 0.000 1.036 237 V HN 0.865 nan 8.190 nan 0.000 0.481 238 L N 3.238 124.549 121.223 0.146 0.000 2.298 238 L HA 0.305 4.661 4.340 0.027 0.000 0.209 238 L C 0.771 177.664 176.870 0.038 0.000 1.084 238 L CA 0.840 55.722 54.840 0.070 0.000 0.816 238 L CB 0.128 42.226 42.059 0.064 0.000 0.967 238 L HN 0.595 nan 8.230 nan 0.000 0.460 239 E N -0.317 119.914 120.200 0.051 0.000 2.308 239 E HA 0.301 4.667 4.350 0.027 0.000 0.275 239 E C -1.410 175.096 176.600 -0.157 0.000 0.890 239 E CA -0.519 55.790 56.400 -0.152 0.000 0.754 239 E CB 2.638 32.233 29.700 -0.175 0.000 1.207 239 E HN -0.160 nan 8.360 nan 0.000 0.426 240 D N 1.801 121.951 120.400 -0.417 0.000 2.575 240 D HA 0.201 4.858 4.640 0.027 0.000 0.250 240 D C -1.416 174.462 176.300 -0.705 0.000 1.279 240 D CA -0.379 53.398 54.000 -0.372 0.000 0.925 240 D CB 0.631 41.462 40.800 0.050 0.000 1.261 240 D HN 0.411 nan 8.370 nan 0.000 0.567 241 H N 2.346 121.004 119.070 -0.688 0.000 2.529 241 H HA 0.320 4.892 4.556 0.027 0.000 0.348 241 H C 0.063 175.057 175.328 -0.557 0.000 1.079 241 H CA -0.528 55.123 56.048 -0.663 0.000 1.198 241 H CB 1.755 30.837 29.762 -1.134 0.000 1.521 241 H HN 0.207 nan 8.280 nan 0.000 0.514 242 K N 2.398 122.586 120.400 -0.354 0.000 2.414 242 K HA 0.136 4.472 4.320 0.027 0.000 0.272 242 K C 0.416 176.956 176.600 -0.100 0.000 0.993 242 K CA -0.319 55.701 56.287 -0.444 0.000 0.964 242 K CB 0.913 33.242 32.500 -0.285 0.000 0.925 242 K HN 0.318 nan 8.250 nan 0.000 0.487 243 L N 4.044 125.255 121.223 -0.020 0.000 2.483 243 L HA 0.045 4.402 4.340 0.027 0.000 0.276 243 L C -1.834 175.113 176.870 0.129 0.000 1.213 243 L CA -1.633 53.291 54.840 0.139 0.000 0.843 243 L CB -0.089 42.070 42.059 0.167 0.000 1.107 243 L HN 0.419 nan 8.230 nan 0.000 0.487 244 P HA -0.027 nan 4.420 nan 0.000 0.269 244 P C 0.080 177.501 177.300 0.201 0.000 1.211 244 P CA -0.213 63.004 63.100 0.195 0.000 0.781 244 P CB 0.385 32.237 31.700 0.253 0.000 0.877 245 R N 1.260 121.819 120.500 0.098 0.000 2.152 245 R HA -0.054 4.302 4.340 0.027 0.000 0.232 245 R C 1.731 177.978 176.300 -0.088 0.000 1.117 245 R CA 1.800 57.904 56.100 0.008 0.000 0.981 245 R CB -1.360 28.932 30.300 -0.013 0.000 0.870 245 R HN 0.533 nan 8.270 nan 0.000 0.451 246 G N -0.075 108.624 108.800 -0.169 0.000 2.920 246 G HA2 0.097 4.073 3.960 0.027 0.000 0.208 246 G HA3 0.097 4.073 3.960 0.027 0.000 0.208 246 G C -0.271 174.086 174.900 -0.904 0.000 1.159 246 G CA -0.176 44.580 45.100 -0.573 0.000 0.784 246 G HN 0.188 nan 8.290 nan 0.000 0.535 247 F N -0.672 119.229 119.950 -0.081 0.000 2.593 247 F HA 0.787 5.331 4.527 0.028 0.000 0.320 247 F C 0.259 176.013 175.800 -0.078 0.000 1.060 247 F CA -1.043 56.904 58.000 -0.088 0.000 0.940 247 F CB 2.200 41.175 39.000 -0.040 0.000 1.268 247 F HN 0.075 nan 8.300 nan 0.000 0.475 248 A N 0.011 122.909 122.820 0.130 0.000 2.593 248 A HA 0.681 5.018 4.320 0.027 0.000 0.290 248 A C -1.611 176.084 177.584 0.186 0.000 1.126 248 A CA -0.885 51.218 52.037 0.110 0.000 0.695 248 A CB 0.883 19.808 19.000 -0.125 0.000 1.290 248 A HN 0.792 nan 8.150 nan 0.000 0.414 249 D N -0.718 119.856 120.400 0.290 0.000 3.082 249 D HA -0.079 4.578 4.640 0.027 0.000 0.234 249 D C 0.116 176.515 176.300 0.166 0.000 1.159 249 D CA 1.520 55.679 54.000 0.265 0.000 0.875 249 D CB -1.230 39.719 40.800 0.250 0.000 0.946 249 D HN 1.263 nan 8.370 nan 0.000 0.411 250 A N 1.380 124.308 122.820 0.181 0.000 2.320 250 A HA 0.680 5.016 4.320 0.027 0.000 0.287 250 A C 0.921 178.583 177.584 0.130 0.000 1.181 250 A CA 0.439 52.556 52.037 0.133 0.000 0.831 250 A CB 0.891 19.981 19.000 0.151 0.000 1.102 250 A HN 0.436 nan 8.150 nan 0.000 0.513 251 T N -0.935 113.669 114.554 0.084 0.000 2.841 251 T HA 0.636 5.002 4.350 0.027 0.000 0.296 251 T C 0.319 175.060 174.700 0.069 0.000 1.166 251 T CA 0.095 62.218 62.100 0.038 0.000 1.007 251 T CB 0.879 69.738 68.868 -0.015 0.000 1.253 251 T HN 0.998 nan 8.240 nan 0.000 0.511 252 H N -1.288 117.707 119.070 -0.125 0.000 4.912 252 H HA -0.124 4.448 4.556 0.027 0.000 0.078 252 H C 0.016 175.456 175.328 0.188 0.000 0.572 252 H CA 2.304 58.328 56.048 -0.040 0.000 1.083 252 H CB -1.007 28.736 29.762 -0.031 0.000 0.482 252 H HN 0.929 nan 8.280 nan 0.000 0.736 253 E N -0.020 120.317 120.200 0.229 0.000 2.363 253 E HA 0.583 4.950 4.350 0.027 0.000 0.281 253 E C -1.397 175.266 176.600 0.104 0.000 0.953 253 E CA -0.054 56.472 56.400 0.209 0.000 0.778 253 E CB 1.756 31.577 29.700 0.201 0.000 1.220 253 E HN 0.346 nan 8.360 nan 0.000 0.431 254 S N 3.197 118.947 115.700 0.083 0.000 2.546 254 S HA 0.804 5.290 4.470 0.027 0.000 0.272 254 S C -1.432 173.137 174.600 -0.051 0.000 1.140 254 S CA -0.815 57.376 58.200 -0.015 0.000 0.920 254 S CB 1.218 64.434 63.200 0.028 0.000 1.083 254 S HN 0.552 nan 8.310 nan 0.000 0.476 255 I N 1.434 121.926 120.570 -0.130 0.000 2.610 255 I HA 0.488 4.675 4.170 0.027 0.000 0.289 255 I C -0.701 175.300 176.117 -0.194 0.000 1.163 255 I CA -0.375 60.828 61.300 -0.162 0.000 1.044 255 I CB 2.069 39.958 38.000 -0.185 0.000 1.251 255 I HN 0.973 nan 8.210 nan 0.000 0.424 256 E N 4.722 124.811 120.200 -0.185 0.000 2.338 256 E HA 0.441 4.808 4.350 0.027 0.000 0.272 256 E C -0.421 176.064 176.600 -0.191 0.000 1.029 256 E CA -0.314 55.975 56.400 -0.186 0.000 0.872 256 E CB 0.797 30.407 29.700 -0.151 0.000 1.015 256 E HN 0.702 nan 8.360 nan 0.000 0.417 257 T N 0.958 115.375 114.554 -0.228 0.000 2.897 257 T HA 0.347 4.714 4.350 0.027 0.000 0.278 257 T C -1.891 172.702 174.700 -0.178 0.000 0.981 257 T CA -1.632 60.308 62.100 -0.266 0.000 0.973 257 T CB 1.226 69.753 68.868 -0.568 0.000 1.092 257 T HN 0.281 nan 8.240 nan 0.000 0.543 258 P HA 0.091 nan 4.420 nan 0.000 0.230 258 P C 0.679 177.932 177.300 -0.077 0.000 1.158 258 P CA 0.448 63.508 63.100 -0.067 0.000 0.769 258 P CB -0.009 31.693 31.700 0.004 0.000 0.807 259 N N -0.725 117.901 118.700 -0.122 0.000 2.314 259 N HA 0.094 4.850 4.740 0.027 0.000 0.200 259 N C 1.302 176.752 175.510 -0.100 0.000 1.135 259 N CA 0.837 53.826 53.050 -0.102 0.000 0.835 259 N CB -0.058 38.353 38.487 -0.128 0.000 0.989 259 N HN 0.120 nan 8.380 nan 0.000 0.478 260 G N 1.067 109.805 108.800 -0.104 0.000 2.168 260 G HA2 -0.319 3.657 3.960 0.027 0.000 0.263 260 G HA3 -0.319 3.657 3.960 0.027 0.000 0.263 260 G C 0.453 175.297 174.900 -0.093 0.000 0.977 260 G CA 1.070 46.121 45.100 -0.082 0.000 0.659 260 G HN 0.512 nan 8.290 nan 0.000 0.533 261 T N -2.321 112.145 114.554 -0.146 0.000 2.881 261 T HA 0.724 5.091 4.350 0.027 0.000 0.278 261 T C -0.103 174.458 174.700 -0.232 0.000 0.982 261 T CA -0.364 61.632 62.100 -0.174 0.000 0.989 261 T CB 2.819 71.575 68.868 -0.187 0.000 1.058 261 T HN 0.800 nan 8.240 nan 0.000 0.529 262 V N 1.709 121.437 119.914 -0.310 0.000 2.540 262 V HA 0.413 4.549 4.120 0.027 0.000 0.302 262 V C -0.250 175.605 176.094 -0.397 0.000 1.035 262 V CA -0.975 61.082 62.300 -0.404 0.000 0.873 262 V CB 1.509 32.940 31.823 -0.653 0.000 0.992 262 V HN 0.797 nan 8.190 nan 0.000 0.428 263 L N 5.912 126.951 121.223 -0.307 0.000 2.276 263 L HA 0.603 4.960 4.340 0.027 0.000 0.286 263 L C -0.572 176.149 176.870 -0.248 0.000 1.061 263 L CA -0.126 54.567 54.840 -0.246 0.000 0.807 263 L CB 1.023 42.962 42.059 -0.201 0.000 1.177 263 L HN 0.416 nan 8.230 nan 0.000 0.429 264 L N 3.530 124.611 121.223 -0.236 0.000 2.333 264 L HA 0.652 5.009 4.340 0.027 0.000 0.263 264 L C -0.355 176.443 176.870 -0.121 0.000 1.014 264 L CA -0.940 53.782 54.840 -0.198 0.000 0.820 264 L CB 2.180 44.069 42.059 -0.285 0.000 1.352 264 L HN 0.460 nan 8.230 nan 0.000 0.421 265 R N 1.925 122.386 120.500 -0.065 0.000 2.393 265 R HA 0.708 5.064 4.340 0.027 0.000 0.315 265 R C -1.098 175.194 176.300 -0.012 0.000 0.952 265 R CA -0.328 55.747 56.100 -0.042 0.000 0.842 265 R CB 1.420 31.698 30.300 -0.037 0.000 1.163 265 R HN 0.564 nan 8.270 nan 0.000 0.450 266 V N 0.394 120.316 119.914 0.013 0.000 3.105 266 V HA 0.946 5.082 4.120 0.027 0.000 0.311 266 V C -0.109 176.037 176.094 0.086 0.000 1.287 266 V CA -0.836 61.499 62.300 0.059 0.000 1.066 266 V CB 1.754 33.618 31.823 0.068 0.000 1.105 266 V HN 0.650 nan 8.190 nan 0.000 0.462 267 G N -0.066 108.783 108.800 0.081 0.000 2.489 267 G HA2 0.631 4.608 3.960 0.027 0.000 0.327 267 G HA3 0.631 4.608 3.960 0.027 0.000 0.327 267 G C -1.363 173.493 174.900 -0.073 0.000 1.189 267 G CA -0.897 44.204 45.100 0.003 0.000 0.962 267 G HN 0.919 nan 8.290 nan 0.000 0.486 268 K N 0.406 120.595 120.400 -0.351 0.000 2.240 268 K HA 0.480 4.817 4.320 0.027 0.000 0.271 268 K C 0.418 176.852 176.600 -0.278 0.000 1.018 268 K CA -0.393 55.639 56.287 -0.426 0.000 0.874 268 K CB 0.792 32.962 32.500 -0.550 0.000 1.098 268 K HN 0.528 nan 8.250 nan 0.000 0.458 269 S N 3.230 118.737 115.700 -0.321 0.000 2.601 269 S HA 0.238 4.724 4.470 0.027 0.000 0.271 269 S C -0.305 174.172 174.600 -0.204 0.000 1.305 269 S CA -0.571 57.453 58.200 -0.293 0.000 1.022 269 S CB 0.330 63.289 63.200 -0.402 0.000 0.940 269 S HN 0.748 nan 8.310 nan 0.000 0.525 270 N N -0.842 117.781 118.700 -0.129 0.000 2.716 270 N HA -0.250 4.507 4.740 0.027 0.000 0.250 270 N C -0.978 174.584 175.510 0.088 0.000 1.033 270 N CA 0.727 53.760 53.050 -0.029 0.000 0.727 270 N CB -1.693 36.719 38.487 -0.126 0.000 0.950 270 N HN 0.733 nan 8.380 nan 0.000 0.541 271 Y N 1.202 121.463 120.300 -0.066 0.000 2.393 271 Y HA 0.193 4.760 4.550 0.027 0.000 0.338 271 Y C 0.768 176.625 175.900 -0.073 0.000 1.029 271 Y CA -0.876 57.183 58.100 -0.069 0.000 1.239 271 Y CB 0.514 38.922 38.460 -0.087 0.000 1.170 271 Y HN 0.113 nan 8.280 nan 0.000 0.515 272 R N 7.066 127.388 120.500 -0.298 0.000 2.216 272 R HA 0.290 4.647 4.340 0.027 0.000 0.332 272 R C -0.359 175.687 176.300 -0.423 0.000 1.056 272 R CA -0.413 55.429 56.100 -0.430 0.000 0.901 272 R CB 0.374 30.443 30.300 -0.385 0.000 1.039 272 R HN 0.840 nan 8.270 nan 0.000 0.456 273 R N 2.090 122.454 120.500 -0.226 0.000 2.649 273 R HA 0.030 4.386 4.340 0.027 0.000 0.270 273 R C 0.584 176.806 176.300 -0.131 0.000 1.105 273 R CA -0.622 55.428 56.100 -0.084 0.000 1.193 273 R CB 0.524 30.798 30.300 -0.044 0.000 1.120 273 R HN 0.643 nan 8.270 nan 0.000 0.561 274 D N 0.953 121.312 120.400 -0.069 0.000 2.218 274 D HA -0.142 4.514 4.640 0.027 0.000 0.204 274 D C 0.798 177.066 176.300 -0.054 0.000 0.976 274 D CA 1.318 55.279 54.000 -0.065 0.000 0.853 274 D CB -0.131 40.646 40.800 -0.037 0.000 0.939 274 D HN 0.544 nan 8.370 nan 0.000 0.481 275 D N -0.937 119.441 120.400 -0.037 0.000 2.336 275 D HA 0.110 4.766 4.640 0.027 0.000 0.229 275 D C 1.512 177.784 176.300 -0.046 0.000 1.061 275 D CA 0.620 54.607 54.000 -0.021 0.000 0.875 275 D CB -0.313 40.500 40.800 0.022 0.000 0.904 275 D HN 0.176 nan 8.370 nan 0.000 0.525 276 G N -0.493 108.243 108.800 -0.107 0.000 2.184 276 G HA2 -0.282 3.695 3.960 0.027 0.000 0.264 276 G HA3 -0.282 3.695 3.960 0.027 0.000 0.264 276 G C 0.217 174.985 174.900 -0.220 0.000 0.975 276 G CA 0.322 45.322 45.100 -0.168 0.000 0.642 276 G HN 0.410 nan 8.290 nan 0.000 0.536 277 V N 1.276 121.096 119.914 -0.156 0.000 2.530 277 V HA 0.440 4.576 4.120 0.027 0.000 0.282 277 V C 0.644 176.592 176.094 -0.244 0.000 1.048 277 V CA -0.458 61.770 62.300 -0.120 0.000 0.997 277 V CB 0.970 32.784 31.823 -0.016 0.000 0.987 277 V HN 0.402 nan 8.190 nan 0.000 0.477 278 H N 2.663 121.700 119.070 -0.054 0.000 2.527 278 H HA 0.637 5.209 4.556 0.027 0.000 0.321 278 H C -0.027 175.249 175.328 -0.086 0.000 1.087 278 H CA -0.349 55.667 56.048 -0.054 0.000 1.337 278 H CB 1.516 31.254 29.762 -0.040 0.000 1.440 278 H HN 0.617 nan 8.280 nan 0.000 0.490 279 V N 0.146 120.069 119.914 0.016 0.000 3.078 279 V HA 0.554 4.690 4.120 0.027 0.000 0.311 279 V C -0.066 175.999 176.094 -0.047 0.000 1.138 279 V CA -1.001 61.254 62.300 -0.075 0.000 1.007 279 V CB 2.202 33.850 31.823 -0.291 0.000 1.045 279 V HN 0.707 nan 8.190 nan 0.000 0.432 280 T N 2.948 117.461 114.554 -0.069 0.000 2.728 280 T HA 0.475 4.842 4.350 0.027 0.000 0.296 280 T C 0.529 175.178 174.700 -0.085 0.000 0.940 280 T CA 0.380 62.414 62.100 -0.109 0.000 1.013 280 T CB 0.379 69.153 68.868 -0.156 0.000 0.912 280 T HN 1.257 nan 8.240 nan 0.000 0.484 281 T N 1.551 116.014 114.554 -0.151 0.000 2.802 281 T HA 0.410 4.776 4.350 0.027 0.000 0.305 281 T C 0.169 174.854 174.700 -0.026 0.000 1.053 281 T CA -0.827 61.198 62.100 -0.124 0.000 1.058 281 T CB 0.356 69.098 68.868 -0.210 0.000 0.988 281 T HN 0.333 nan 8.240 nan 0.000 0.539 282 I N 2.169 122.748 120.570 0.015 0.000 2.355 282 I HA 0.373 4.559 4.170 0.027 0.000 0.288 282 I C 0.985 177.034 176.117 -0.112 0.000 0.999 282 I CA -0.605 60.679 61.300 -0.028 0.000 1.163 282 I CB 0.844 38.847 38.000 0.005 0.000 1.316 282 I HN 0.894 nan 8.210 nan 0.000 0.454 283 R N 3.437 123.849 120.500 -0.147 0.000 3.516 283 R HA -0.199 4.158 4.340 0.027 0.000 0.271 283 R C -0.549 175.606 176.300 -0.242 0.000 1.098 283 R CA 1.066 57.013 56.100 -0.254 0.000 0.732 283 R CB -1.353 28.646 30.300 -0.501 0.000 1.152 283 R HN 0.848 nan 8.270 nan 0.000 0.455 284 D N -2.211 118.158 120.400 -0.053 0.000 2.636 284 D HA 0.139 4.795 4.640 0.027 0.000 0.270 284 D C -0.457 175.941 176.300 0.164 0.000 1.430 284 D CA -0.324 53.665 54.000 -0.019 0.000 0.796 284 D CB 0.197 41.017 40.800 0.032 0.000 1.117 284 D HN 0.305 nan 8.370 nan 0.000 0.480 285 H N -0.033 119.061 119.070 0.040 0.000 2.679 285 H HA 0.528 5.100 4.556 0.027 0.000 0.360 285 H C -0.576 174.775 175.328 0.038 0.000 1.105 285 H CA -0.651 55.465 56.048 0.113 0.000 1.196 285 H CB 1.638 31.530 29.762 0.215 0.000 1.636 285 H HN -0.054 nan 8.280 nan 0.000 0.531 286 I N 4.188 124.856 120.570 0.164 0.000 2.354 286 I HA 0.247 4.433 4.170 0.027 0.000 0.292 286 I C -0.187 176.019 176.117 0.148 0.000 0.989 286 I CA -0.424 60.925 61.300 0.081 0.000 1.188 286 I CB 0.941 38.906 38.000 -0.058 0.000 1.342 286 I HN 0.408 nan 8.210 nan 0.000 0.457 287 L N 5.010 126.212 121.223 -0.034 0.000 2.325 287 L HA 0.495 4.851 4.340 0.027 0.000 0.278 287 L C 0.194 177.046 176.870 -0.030 0.000 1.023 287 L CA -0.627 54.147 54.840 -0.109 0.000 0.811 287 L CB 2.008 43.855 42.059 -0.353 0.000 1.249 287 L HN 0.590 nan 8.230 nan 0.000 0.431 288 E N 2.581 122.800 120.200 0.031 0.000 2.129 288 E HA 0.494 4.861 4.350 0.027 0.000 0.268 288 E C -1.279 175.239 176.600 -0.136 0.000 0.900 288 E CA -0.665 55.716 56.400 -0.031 0.000 0.755 288 E CB 1.701 31.468 29.700 0.110 0.000 1.117 288 E HN 0.420 nan 8.360 nan 0.000 0.410 289 V N 1.482 121.259 119.914 -0.228 0.000 2.715 289 V HA 0.589 4.725 4.120 0.027 0.000 0.310 289 V C -0.388 175.604 176.094 -0.170 0.000 1.054 289 V CA -0.927 61.249 62.300 -0.207 0.000 0.928 289 V CB 1.704 33.364 31.823 -0.272 0.000 1.007 289 V HN 0.735 nan 8.190 nan 0.000 0.437 290 D N 2.090 122.443 120.400 -0.078 0.000 2.529 290 D HA 0.339 4.995 4.640 0.027 0.000 0.273 290 D C 0.452 176.779 176.300 0.045 0.000 1.197 290 D CA -0.825 53.154 54.000 -0.035 0.000 1.070 290 D CB 0.973 41.755 40.800 -0.030 0.000 1.134 290 D HN 0.531 nan 8.370 nan 0.000 0.590 291 K N -0.757 119.685 120.400 0.070 0.000 2.525 291 K HA 0.071 4.407 4.320 0.027 0.000 0.192 291 K C 1.082 177.722 176.600 0.066 0.000 1.029 291 K CA 0.198 56.566 56.287 0.136 0.000 1.029 291 K CB 0.019 32.604 32.500 0.142 0.000 0.814 291 K HN 0.238 nan 8.250 nan 0.000 0.503 292 S N -0.281 115.424 115.700 0.008 0.000 2.558 292 S HA 0.064 4.551 4.470 0.027 0.000 0.217 292 S C 1.255 175.804 174.600 -0.084 0.000 0.975 292 S CA 0.581 58.790 58.200 0.015 0.000 0.912 292 S CB 0.605 63.818 63.200 0.021 0.000 0.776 292 S HN 0.588 nan 8.310 nan 0.000 0.526 293 G N 1.997 110.661 108.800 -0.228 0.000 2.159 293 G HA2 -0.261 3.715 3.960 0.027 0.000 0.256 293 G HA3 -0.261 3.715 3.960 0.027 0.000 0.256 293 G C 0.102 175.003 174.900 0.003 0.000 0.977 293 G CA -0.198 44.800 45.100 -0.170 0.000 0.652 293 G HN 0.432 nan 8.290 nan 0.000 0.531 294 R N -0.686 119.809 120.500 -0.009 0.000 2.577 294 R HA 0.523 4.879 4.340 0.027 0.000 0.269 294 R C 0.150 176.438 176.300 -0.020 0.000 1.084 294 R CA -0.508 55.592 56.100 0.001 0.000 1.163 294 R CB 1.144 31.443 30.300 -0.002 0.000 1.100 294 R HN 0.062 nan 8.270 nan 0.000 0.547 295 V N 2.633 122.537 119.914 -0.016 0.000 2.368 295 V HA 0.025 4.162 4.120 0.027 0.000 0.266 295 V C 1.067 177.127 176.094 -0.056 0.000 1.045 295 V CA -0.032 62.239 62.300 -0.048 0.000 0.899 295 V CB 1.388 33.202 31.823 -0.014 0.000 1.006 295 V HN 0.649 nan 8.190 nan 0.000 0.470 296 V N 2.959 122.825 119.914 -0.080 0.000 2.725 296 V HA 0.131 4.267 4.120 0.027 0.000 0.247 296 V C 0.561 176.583 176.094 -0.120 0.000 1.058 296 V CA 1.292 63.542 62.300 -0.083 0.000 1.080 296 V CB -0.084 31.691 31.823 -0.079 0.000 0.713 296 V HN 0.948 nan 8.190 nan 0.000 0.465 297 D N -2.290 118.020 120.400 -0.150 0.000 2.694 297 D HA 0.411 5.068 4.640 0.027 0.000 0.260 297 D C -1.811 174.334 176.300 -0.260 0.000 1.250 297 D CA -0.085 53.748 54.000 -0.280 0.000 0.763 297 D CB 2.617 43.117 40.800 -0.500 0.000 1.311 297 D HN -0.114 nan 8.370 nan 0.000 0.420 298 V N 1.815 121.517 119.914 -0.352 0.000 2.733 298 V HA 0.623 4.760 4.120 0.027 0.000 0.306 298 V C -1.535 174.456 176.094 -0.171 0.000 1.084 298 V CA -0.579 61.650 62.300 -0.119 0.000 0.905 298 V CB 1.916 33.765 31.823 0.042 0.000 1.010 298 V HN 0.503 nan 8.190 nan 0.000 0.424 299 W N 4.510 125.798 121.300 -0.020 0.000 2.329 299 W HA 0.384 5.061 4.660 0.028 0.000 0.312 299 W C -0.468 175.994 176.519 -0.095 0.000 1.054 299 W CA -0.448 56.874 57.345 -0.037 0.000 1.245 299 W CB 1.808 31.238 29.460 -0.050 0.000 1.255 299 W HN 0.668 nan 8.180 nan 0.000 0.436 300 D N 3.985 124.407 120.400 0.036 0.000 2.428 300 D HA 0.168 4.824 4.640 0.027 0.000 0.221 300 D C 0.859 177.111 176.300 -0.080 0.000 1.123 300 D CA -0.068 53.775 54.000 -0.262 0.000 0.869 300 D CB 0.833 41.601 40.800 -0.054 0.000 1.032 300 D HN 0.296 nan 8.370 nan 0.000 0.506 301 L N 2.673 123.859 121.223 -0.061 0.000 2.376 301 L HA -0.082 4.274 4.340 0.027 0.000 0.219 301 L C 2.395 179.470 176.870 0.341 0.000 1.133 301 L CA 1.147 56.101 54.840 0.190 0.000 0.816 301 L CB -0.451 41.724 42.059 0.194 0.000 0.933 301 L HN 0.475 nan 8.230 nan 0.000 0.449 302 T N -3.276 111.431 114.554 0.255 0.000 3.007 302 T HA -0.092 4.274 4.350 0.027 0.000 0.270 302 T C 1.576 176.287 174.700 0.019 0.000 1.107 302 T CA 0.676 62.826 62.100 0.083 0.000 1.118 302 T CB 0.009 68.940 68.868 0.105 0.000 0.889 302 T HN 0.139 nan 8.240 nan 0.000 0.506 303 K N 0.024 120.465 120.400 0.069 0.000 2.358 303 K HA 0.456 4.793 4.320 0.027 0.000 0.200 303 K C 1.482 178.115 176.600 0.055 0.000 1.030 303 K CA 0.019 56.334 56.287 0.045 0.000 1.097 303 K CB 0.440 32.969 32.500 0.048 0.000 0.862 303 K HN 0.448 nan 8.250 nan 0.000 0.534 304 I N -0.128 120.496 120.570 0.091 0.000 3.194 304 I HA 0.053 4.239 4.170 0.027 0.000 0.271 304 I C 1.024 177.217 176.117 0.127 0.000 1.150 304 I CA 0.266 61.627 61.300 0.103 0.000 1.440 304 I CB 0.313 38.390 38.000 0.128 0.000 1.276 304 I HN -0.097 nan 8.210 nan 0.000 0.457 305 L N -0.013 121.327 121.223 0.197 0.000 2.687 305 L HA 0.330 4.686 4.340 0.027 0.000 0.252 305 L C -0.471 176.497 176.870 0.164 0.000 1.115 305 L CA -0.545 54.464 54.840 0.282 0.000 0.893 305 L CB 0.476 42.826 42.059 0.485 0.000 1.670 305 L HN -0.036 nan 8.230 nan 0.000 0.531 306 D N -0.396 120.129 120.400 0.208 0.000 2.461 306 D HA 0.270 4.926 4.640 0.027 0.000 0.240 306 D C -2.127 174.038 176.300 -0.224 0.000 1.094 306 D CA -1.990 52.002 54.000 -0.013 0.000 0.868 306 D CB 1.555 42.404 40.800 0.083 0.000 1.062 306 D HN 0.018 nan 8.370 nan 0.000 0.530 307 P HA 0.038 nan 4.420 nan 0.000 0.239 307 P C 0.460 177.530 177.300 -0.383 0.000 1.184 307 P CA 0.678 63.135 63.100 -1.072 0.000 0.760 307 P CB 0.341 31.203 31.700 -1.397 0.000 0.884 308 K N -1.166 119.100 120.400 -0.223 0.000 2.353 308 K HA 0.095 4.431 4.320 0.027 0.000 0.195 308 K C 0.956 177.503 176.600 -0.088 0.000 1.031 308 K CA -0.256 55.960 56.287 -0.119 0.000 1.079 308 K CB 0.283 32.722 32.500 -0.102 0.000 0.857 308 K HN -0.024 nan 8.250 nan 0.000 0.535 309 R N 2.443 122.877 120.500 -0.110 0.000 2.343 309 R HA -0.039 4.318 4.340 0.027 0.000 0.326 309 R C -0.423 175.806 176.300 -0.118 0.000 1.055 309 R CA 0.284 56.276 56.100 -0.180 0.000 0.961 309 R CB 0.286 30.347 30.300 -0.399 0.000 0.978 309 R HN 0.089 nan 8.270 nan 0.000 0.443 310 D N 3.882 124.218 120.400 -0.105 0.000 2.462 310 D HA 0.055 4.711 4.640 0.027 0.000 0.221 310 D C 1.096 177.350 176.300 -0.076 0.000 1.173 310 D CA 0.157 54.118 54.000 -0.065 0.000 0.831 310 D CB 0.541 41.317 40.800 -0.040 0.000 1.001 310 D HN 0.465 nan 8.370 nan 0.000 0.499 311 A N 0.698 123.446 122.820 -0.121 0.000 1.892 311 A HA -0.164 4.172 4.320 0.027 0.000 0.218 311 A C 1.963 179.523 177.584 -0.040 0.000 1.188 311 A CA 1.695 53.676 52.037 -0.093 0.000 0.631 311 A CB -0.569 18.340 19.000 -0.153 0.000 0.822 311 A HN 0.345 nan 8.150 nan 0.000 0.447 312 L N -0.997 120.203 121.223 -0.038 0.000 2.221 312 L HA 0.197 4.554 4.340 0.027 0.000 0.202 312 L C 2.185 179.037 176.870 -0.030 0.000 1.074 312 L CA 1.135 55.984 54.840 0.014 0.000 0.795 312 L CB -0.541 41.553 42.059 0.058 0.000 0.960 312 L HN 0.358 nan 8.230 nan 0.000 0.458 313 L N -0.087 121.099 121.223 -0.063 0.000 2.051 313 L HA -0.209 4.147 4.340 0.027 0.000 0.214 313 L C 2.310 179.126 176.870 -0.090 0.000 1.076 313 L CA 1.588 56.355 54.840 -0.122 0.000 0.758 313 L CB -1.206 40.812 42.059 -0.069 0.000 0.890 313 L HN 0.500 nan 8.230 nan 0.000 0.433 314 G N -1.355 107.413 108.800 -0.052 0.000 2.650 314 G HA2 0.002 3.978 3.960 0.027 0.000 0.214 314 G HA3 0.002 3.978 3.960 0.027 0.000 0.214 314 G C 1.354 176.237 174.900 -0.028 0.000 1.136 314 G CA 0.567 45.645 45.100 -0.038 0.000 0.789 314 G HN 0.462 nan 8.290 nan 0.000 0.536 315 A N -0.213 122.595 122.820 -0.021 0.000 2.345 315 A HA 0.606 4.943 4.320 0.027 0.000 0.225 315 A C 0.764 178.343 177.584 -0.007 0.000 1.243 315 A CA -0.306 51.728 52.037 -0.006 0.000 0.875 315 A CB 0.018 19.028 19.000 0.018 0.000 0.929 315 A HN 0.273 nan 8.150 nan 0.000 0.502 316 L N -0.179 121.028 121.223 -0.026 0.000 2.399 316 L HA 0.293 4.650 4.340 0.027 0.000 0.265 316 L C -0.105 176.764 176.870 -0.003 0.000 1.089 316 L CA -0.930 53.900 54.840 -0.017 0.000 0.802 316 L CB 0.743 42.759 42.059 -0.072 0.000 1.180 316 L HN 0.105 nan 8.230 nan 0.000 0.454 317 D N 0.968 121.385 120.400 0.030 0.000 2.339 317 D HA 0.139 4.796 4.640 0.027 0.000 0.256 317 D C 0.666 176.994 176.300 0.047 0.000 1.214 317 D CA 0.027 54.045 54.000 0.031 0.000 0.877 317 D CB 1.880 42.714 40.800 0.058 0.000 1.111 317 D HN 0.609 nan 8.370 nan 0.000 0.478 318 A N 3.446 126.284 122.820 0.030 0.000 2.070 318 A HA -0.028 4.308 4.320 0.027 0.000 0.220 318 A C 1.970 179.615 177.584 0.102 0.000 1.159 318 A CA 1.433 53.498 52.037 0.046 0.000 0.656 318 A CB -0.329 18.684 19.000 0.022 0.000 0.800 318 A HN 0.631 nan 8.150 nan 0.000 0.453 319 G N -0.760 108.107 108.800 0.112 0.000 2.598 319 G HA2 0.235 4.211 3.960 0.027 0.000 0.215 319 G HA3 0.235 4.211 3.960 0.027 0.000 0.215 319 G C 0.859 175.957 174.900 0.330 0.000 1.131 319 G CA 0.599 45.815 45.100 0.193 0.000 0.785 319 G HN 0.812 nan 8.290 nan 0.000 0.539 320 A N 0.639 123.633 122.820 0.290 0.000 3.063 320 A HA 0.672 5.009 4.320 0.027 0.000 0.263 320 A C 1.098 178.796 177.584 0.191 0.000 1.736 320 A CA 0.140 52.335 52.037 0.263 0.000 1.408 320 A CB -1.071 18.069 19.000 0.232 0.000 1.108 320 A HN 0.835 nan 8.150 nan 0.000 0.621 329 H N 1.502 120.591 119.070 0.031 0.000 2.638 329 H HA 0.705 5.277 4.556 0.027 0.000 0.293 329 H C 0.616 175.932 175.328 -0.021 0.000 1.316 329 H CA 0.423 56.475 56.048 0.006 0.000 1.099 329 H CB 0.037 29.805 29.762 0.011 0.000 1.515 329 H HN 0.694 nan 8.280 nan 0.000 0.505 330 A N -0.177 122.648 122.820 0.008 0.000 2.366 330 A HA 0.497 4.834 4.320 0.027 0.000 0.249 330 A C 1.757 179.233 177.584 -0.179 0.000 1.084 330 A CA 0.344 52.291 52.037 -0.149 0.000 0.794 330 A CB -0.205 18.624 19.000 -0.286 0.000 1.034 330 A HN 0.674 nan 8.150 nan 0.000 0.491 331 G N -0.421 108.215 108.800 -0.272 0.000 2.550 331 G HA2 -0.294 3.683 3.960 0.027 0.000 0.233 331 G HA3 -0.294 3.683 3.960 0.027 0.000 0.233 331 G C 0.398 175.247 174.900 -0.085 0.000 1.170 331 G CA 0.641 45.637 45.100 -0.173 0.000 0.693 331 G HN 1.028 nan 8.290 nan 0.000 0.512 332 Q N 1.718 121.492 119.800 -0.044 0.000 2.262 332 Q HA 0.355 4.712 4.340 0.027 0.000 0.272 332 Q C 0.555 176.548 176.000 -0.011 0.000 1.076 332 Q CA 0.060 55.857 55.803 -0.009 0.000 0.905 332 Q CB 0.616 29.376 28.738 0.036 0.000 1.182 332 Q HN 0.668 nan 8.270 nan 0.000 0.390 333 Q N 1.686 121.476 119.800 -0.015 0.000 2.315 333 Q HA 0.140 4.496 4.340 0.027 0.000 0.289 333 Q C -0.800 175.191 176.000 -0.016 0.000 1.044 333 Q CA -0.232 55.562 55.803 -0.015 0.000 0.920 333 Q CB 0.589 29.318 28.738 -0.015 0.000 1.214 333 Q HN 0.699 nan 8.270 nan 0.000 0.392 334 A N 4.621 127.428 122.820 -0.021 0.000 2.450 334 A HA 0.168 4.505 4.320 0.027 0.000 0.255 334 A C -0.424 177.142 177.584 -0.031 0.000 1.096 334 A CA -0.143 51.876 52.037 -0.029 0.000 0.778 334 A CB 0.287 19.263 19.000 -0.039 0.000 1.031 334 A HN 0.756 nan 8.150 nan 0.000 0.494 335 K N 4.241 124.622 120.400 -0.033 0.000 2.299 335 K HA 0.455 4.792 4.320 0.027 0.000 0.268 335 K C -0.806 175.774 176.600 -0.033 0.000 1.075 335 K CA -0.349 55.920 56.287 -0.030 0.000 0.936 335 K CB 0.188 32.672 32.500 -0.028 0.000 1.228 335 K HN 0.732 nan 8.250 nan 0.000 0.454 336 L N 3.672 124.877 121.223 -0.030 0.000 2.456 336 L HA 0.136 4.493 4.340 0.027 0.000 0.272 336 L C 0.435 177.288 176.870 -0.029 0.000 1.189 336 L CA 0.198 55.022 54.840 -0.027 0.000 0.846 336 L CB 0.485 42.530 42.059 -0.023 0.000 1.111 336 L HN 0.609 nan 8.230 nan 0.000 0.475 337 E N 3.654 123.835 120.200 -0.031 0.000 2.256 337 E HA 0.283 4.649 4.350 0.027 0.000 0.267 337 E C -1.769 174.806 176.600 -0.041 0.000 0.892 337 E CA -1.647 54.731 56.400 -0.036 0.000 0.775 337 E CB 1.967 31.642 29.700 -0.042 0.000 1.207 337 E HN 0.367 nan 8.360 nan 0.000 0.420 338 P HA -0.060 nan 4.420 nan 0.000 0.229 338 P C 0.210 177.466 177.300 -0.073 0.000 1.160 338 P CA 0.878 63.951 63.100 -0.046 0.000 0.777 338 P CB 0.374 32.052 31.700 -0.036 0.000 0.814 339 D N -1.161 119.191 120.400 -0.081 0.000 2.559 339 D HA 0.036 4.692 4.640 0.027 0.000 0.234 339 D C -0.274 175.943 176.300 -0.139 0.000 1.226 339 D CA -0.356 53.577 54.000 -0.113 0.000 0.830 339 D CB -0.945 39.807 40.800 -0.081 0.000 1.028 339 D HN -0.162 nan 8.370 nan 0.000 0.492 340 T N 3.106 117.581 114.554 -0.132 0.000 2.817 340 T HA 0.213 4.579 4.350 0.027 0.000 0.295 340 T C -2.294 172.284 174.700 -0.203 0.000 0.958 340 T CA -0.639 61.392 62.100 -0.116 0.000 1.157 340 T CB 0.920 69.749 68.868 -0.066 0.000 0.898 340 T HN 0.128 nan 8.240 nan 0.000 0.536 341 P HA 0.127 nan 4.420 nan 0.000 0.267 341 P C -0.138 177.071 177.300 -0.152 0.000 1.200 341 P CA -0.425 62.551 63.100 -0.206 0.000 0.772 341 P CB 0.251 31.901 31.700 -0.084 0.000 0.855 342 F N 1.436 121.401 119.950 0.026 0.000 2.553 342 F HA 0.440 4.984 4.527 0.027 0.000 0.356 342 F C 1.664 177.492 175.800 0.047 0.000 1.142 342 F CA 1.606 59.630 58.000 0.040 0.000 1.322 342 F CB -0.390 38.633 39.000 0.038 0.000 1.126 342 F HN 0.571 nan 8.300 nan 0.000 0.599 343 G N 1.629 110.593 108.800 0.273 0.000 2.369 343 G HA2 0.084 4.060 3.960 0.027 0.000 0.293 343 G HA3 0.084 4.060 3.960 0.027 0.000 0.293 343 G C -1.701 173.310 174.900 0.186 0.000 1.301 343 G CA -1.094 44.128 45.100 0.202 0.000 0.913 343 G HN 0.505 nan 8.290 nan 0.000 0.540 344 D N 0.987 121.497 120.400 0.184 0.000 2.600 344 D HA 0.544 5.200 4.640 0.027 0.000 0.226 344 D C 0.394 176.788 176.300 0.157 0.000 1.119 344 D CA 1.019 55.114 54.000 0.157 0.000 1.051 344 D CB -0.273 40.624 40.800 0.161 0.000 1.106 344 D HN 0.915 nan 8.370 nan 0.000 0.491 345 A N 2.674 125.583 122.820 0.147 0.000 2.422 345 A HA 0.459 4.795 4.320 0.027 0.000 0.302 345 A C -0.333 177.324 177.584 0.123 0.000 1.041 345 A CA -0.730 51.379 52.037 0.120 0.000 0.708 345 A CB 1.025 20.079 19.000 0.090 0.000 1.257 345 A HN 0.380 nan 8.150 nan 0.000 0.414 346 L N 1.830 123.110 121.223 0.095 0.000 2.559 346 L HA 0.391 4.747 4.340 0.027 0.000 0.274 346 L C 0.914 177.818 176.870 0.057 0.000 1.205 346 L CA 1.270 56.147 54.840 0.062 0.000 0.907 346 L CB 0.430 42.481 42.059 -0.012 0.000 1.153 346 L HN 1.058 nan 8.230 nan 0.000 0.490 347 G N 2.564 111.419 108.800 0.092 0.000 2.355 347 G HA2 0.376 4.353 3.960 0.027 0.000 0.296 347 G HA3 0.376 4.353 3.960 0.027 0.000 0.296 347 G C -1.209 173.793 174.900 0.170 0.000 1.507 347 G CA -0.320 44.838 45.100 0.096 0.000 0.823 347 G HN 0.562 nan 8.290 nan 0.000 0.569 348 V N -0.969 119.019 119.914 0.123 0.000 2.863 348 V HA 0.953 5.090 4.120 0.027 0.000 0.307 348 V C 0.991 177.142 176.094 0.095 0.000 1.061 348 V CA 0.475 62.848 62.300 0.121 0.000 1.024 348 V CB 0.878 32.718 31.823 0.029 0.000 1.049 348 V HN 2.926 nan 8.190 nan 0.000 0.471 349 G N 2.984 111.756 108.800 -0.046 0.000 2.712 349 G HA2 -0.055 3.921 3.960 0.027 0.000 0.686 349 G HA3 -0.055 3.921 3.960 0.027 0.000 0.686 349 G C -2.978 171.899 174.900 -0.039 0.000 1.321 349 G CA -0.507 44.524 45.100 -0.115 0.000 0.813 349 G HN 0.945 nan 8.290 nan 0.000 0.599 350 P HA 0.374 nan 4.420 nan 0.000 0.263 350 P C 1.108 178.368 177.300 -0.067 0.000 1.195 350 P CA 2.057 65.090 63.100 -0.112 0.000 0.762 350 P CB 0.711 32.273 31.700 -0.230 0.000 0.799 351 G N 2.353 111.148 108.800 -0.008 0.000 2.184 351 G HA2 -0.184 3.792 3.960 0.027 0.000 0.206 351 G HA3 -0.184 3.792 3.960 0.027 0.000 0.206 351 G C 0.179 175.254 174.900 0.291 0.000 0.995 351 G CA -0.483 44.636 45.100 0.032 0.000 0.651 351 G HN 0.550 nan 8.290 nan 0.000 0.511 352 R N -0.808 119.883 120.500 0.319 0.000 2.912 352 R HA 0.497 4.854 4.340 0.027 0.000 0.262 352 R C -0.643 175.836 176.300 0.298 0.000 1.057 352 R CA -1.044 55.235 56.100 0.298 0.000 0.981 352 R CB 0.561 31.027 30.300 0.277 0.000 1.201 352 R HN 0.018 nan 8.270 nan 0.000 0.484 353 N N 2.468 121.306 118.700 0.231 0.000 3.254 353 N HA -0.012 4.744 4.740 0.027 0.000 0.308 353 N C 0.540 176.207 175.510 0.260 0.000 1.281 353 N CA -0.248 52.914 53.050 0.187 0.000 1.212 353 N CB 0.122 38.740 38.487 0.218 0.000 1.478 353 N HN 0.609 nan 8.380 nan 0.000 0.548 354 W N 0.717 122.112 121.300 0.159 0.000 2.658 354 W HA 0.234 4.911 4.660 0.028 0.000 0.263 354 W C 0.369 176.994 176.519 0.176 0.000 1.274 354 W CA 0.576 58.012 57.345 0.151 0.000 1.343 354 W CB -0.553 28.952 29.460 0.075 0.000 1.106 354 W HN 0.265 nan 8.180 nan 0.000 0.615 355 A N 0.245 122.567 122.820 -0.830 0.000 1.995 355 A HA 0.089 4.426 4.320 0.027 0.000 0.200 355 A C 0.528 177.776 177.584 -0.559 0.000 1.566 355 A CA 0.652 52.100 52.037 -0.982 0.000 0.895 355 A CB -1.102 16.853 19.000 -1.742 0.000 1.046 355 A HN 0.430 nan 8.150 nan 0.000 0.523 356 H N -0.249 118.407 119.070 -0.690 0.000 2.604 356 H HA -0.113 4.460 4.556 0.027 0.000 0.324 356 H C -0.867 174.125 175.328 -0.561 0.000 1.068 356 H CA 0.080 55.731 56.048 -0.661 0.000 1.091 356 H CB -1.346 27.834 29.762 -0.971 0.000 1.611 356 H HN 0.188 nan 8.280 nan 0.000 0.387 357 V N 2.914 122.567 119.914 -0.436 0.000 2.508 357 V HA 0.013 4.149 4.120 0.027 0.000 0.281 357 V C 1.203 177.079 176.094 -0.363 0.000 1.041 357 V CA 0.794 62.907 62.300 -0.311 0.000 1.016 357 V CB 1.151 32.825 31.823 -0.248 0.000 0.984 357 V HN 0.878 nan 8.190 nan 0.000 0.478 358 N N 1.526 120.088 118.700 -0.229 0.000 2.143 358 N HA 0.123 4.879 4.740 0.027 0.000 0.222 358 N C -0.051 175.504 175.510 0.076 0.000 1.264 358 N CA 0.241 53.185 53.050 -0.176 0.000 0.897 358 N CB 0.888 39.296 38.487 -0.130 0.000 1.092 358 N HN 0.649 nan 8.380 nan 0.000 0.516 359 S N -0.492 115.240 115.700 0.053 0.000 2.565 359 S HA 0.732 5.219 4.470 0.027 0.000 0.269 359 S C -1.543 173.137 174.600 0.134 0.000 1.153 359 S CA -0.961 57.343 58.200 0.173 0.000 0.835 359 S CB 1.132 64.421 63.200 0.148 0.000 1.122 359 S HN 0.082 nan 8.310 nan 0.000 0.462 360 I N 0.870 121.571 120.570 0.218 0.000 2.686 360 I HA 0.768 4.955 4.170 0.027 0.000 0.295 360 I C -0.530 175.663 176.117 0.126 0.000 1.114 360 I CA -0.948 60.403 61.300 0.084 0.000 1.038 360 I CB 2.243 40.222 38.000 -0.035 0.000 1.238 360 I HN 1.014 nan 8.210 nan 0.000 0.420 361 A N 4.374 127.232 122.820 0.063 0.000 2.398 361 A HA 0.656 4.993 4.320 0.027 0.000 0.301 361 A C -1.835 175.749 177.584 -0.001 0.000 1.041 361 A CA -0.432 51.629 52.037 0.039 0.000 0.711 361 A CB 1.222 20.314 19.000 0.152 0.000 1.240 361 A HN 0.626 nan 8.150 nan 0.000 0.420 362 Y N 1.906 122.134 120.300 -0.119 0.000 2.320 362 Y HA 0.511 5.077 4.550 0.027 0.000 0.334 362 Y C -0.463 175.394 175.900 -0.071 0.000 1.055 362 Y CA -0.682 57.347 58.100 -0.117 0.000 1.143 362 Y CB 1.285 39.673 38.460 -0.120 0.000 1.193 362 Y HN 0.630 nan 8.280 nan 0.000 0.477 363 D N 5.006 124.968 120.400 -0.730 0.000 2.443 363 D HA 0.314 4.970 4.640 0.027 0.000 0.221 363 D C 0.536 176.331 176.300 -0.841 0.000 1.097 363 D CA 0.129 53.788 54.000 -0.568 0.000 0.865 363 D CB 1.222 41.850 40.800 -0.287 0.000 1.034 363 D HN 0.778 nan 8.370 nan 0.000 0.511 364 A N 4.433 126.884 122.820 -0.615 0.000 2.121 364 A HA -0.148 4.189 4.320 0.027 0.000 0.218 364 A C 1.909 179.398 177.584 -0.158 0.000 1.154 364 A CA 1.037 52.889 52.037 -0.309 0.000 0.679 364 A CB -0.158 18.849 19.000 0.011 0.000 0.795 364 A HN 0.563 nan 8.150 nan 0.000 0.458 365 K N -0.040 120.269 120.400 -0.151 0.000 2.057 365 K HA -0.123 4.213 4.320 0.027 0.000 0.206 365 K C 0.721 177.285 176.600 -0.061 0.000 1.050 365 K CA 1.458 57.702 56.287 -0.072 0.000 0.935 365 K CB -0.093 32.379 32.500 -0.048 0.000 0.715 365 K HN 0.698 nan 8.250 nan 0.000 0.439 366 D N -0.927 119.417 120.400 -0.094 0.000 2.527 366 D HA -0.010 4.647 4.640 0.027 0.000 0.224 366 D C -0.546 175.723 176.300 -0.052 0.000 1.217 366 D CA -0.193 53.775 54.000 -0.054 0.000 0.819 366 D CB -0.007 40.772 40.800 -0.035 0.000 1.061 366 D HN 0.008 nan 8.370 nan 0.000 0.515 367 D N 0.346 120.678 120.400 -0.115 0.000 2.705 367 D HA -0.178 4.479 4.640 0.027 0.000 0.240 367 D C -0.768 175.554 176.300 0.037 0.000 1.137 367 D CA 1.162 55.166 54.000 0.006 0.000 0.677 367 D CB -1.173 39.710 40.800 0.138 0.000 1.049 367 D HN 0.418 nan 8.370 nan 0.000 0.427 368 S N -0.811 114.798 115.700 -0.153 0.000 2.709 368 S HA 0.859 5.345 4.470 0.027 0.000 0.302 368 S C 0.152 174.639 174.600 -0.188 0.000 1.127 368 S CA -0.785 57.362 58.200 -0.088 0.000 0.905 368 S CB 1.942 65.066 63.200 -0.127 0.000 1.151 368 S HN 0.665 nan 8.310 nan 0.000 0.510 369 I N -1.378 119.044 120.570 -0.247 0.000 2.545 369 I HA 0.655 4.842 4.170 0.027 0.000 0.292 369 I C -1.331 174.591 176.117 -0.325 0.000 1.040 369 I CA -1.260 59.851 61.300 -0.315 0.000 1.068 369 I CB 1.397 39.051 38.000 -0.577 0.000 1.251 369 I HN 0.584 nan 8.210 nan 0.000 0.424 370 I N 6.393 126.824 120.570 -0.231 0.000 2.336 370 I HA 0.465 4.652 4.170 0.027 0.000 0.292 370 I C -0.470 175.563 176.117 -0.139 0.000 0.991 370 I CA -0.491 60.678 61.300 -0.219 0.000 1.227 370 I CB 1.576 39.542 38.000 -0.055 0.000 1.366 370 I HN 0.442 nan 8.210 nan 0.000 0.466 371 L N 4.730 125.853 121.223 -0.167 0.000 2.354 371 L HA 0.495 4.852 4.340 0.027 0.000 0.269 371 L C -0.061 176.778 176.870 -0.051 0.000 1.005 371 L CA -0.660 54.114 54.840 -0.110 0.000 0.819 371 L CB 2.041 44.002 42.059 -0.164 0.000 1.311 371 L HN 0.482 nan 8.230 nan 0.000 0.423 372 S N 0.999 116.683 115.700 -0.027 0.000 2.420 372 S HA 0.325 4.812 4.470 0.027 0.000 0.313 372 S C -0.402 174.165 174.600 -0.055 0.000 1.079 372 S CA -0.423 57.768 58.200 -0.015 0.000 1.104 372 S CB 0.978 64.174 63.200 -0.007 0.000 0.969 372 S HN 0.561 nan 8.310 nan 0.000 0.471 373 S N 4.951 120.625 115.700 -0.043 0.000 2.423 373 S HA 0.321 4.808 4.470 0.027 0.000 0.317 373 S C 1.256 175.827 174.600 -0.049 0.000 1.065 373 S CA -0.753 57.396 58.200 -0.085 0.000 1.111 373 S CB 0.540 63.700 63.200 -0.067 0.000 0.968 373 S HN 0.888 nan 8.310 nan 0.000 0.474 374 R N 3.224 123.657 120.500 -0.113 0.000 2.133 374 R HA -0.146 4.210 4.340 0.027 0.000 0.247 374 R C 0.709 177.059 176.300 0.083 0.000 1.151 374 R CA 2.052 58.102 56.100 -0.084 0.000 0.971 374 R CB -0.250 29.849 30.300 -0.335 0.000 0.866 374 R HN 0.845 nan 8.270 nan 0.000 0.447 375 H N -1.987 117.063 119.070 -0.032 0.000 2.549 375 H HA 0.181 4.753 4.556 0.027 0.000 0.279 375 H C 0.987 176.325 175.328 0.016 0.000 1.018 375 H CA -0.416 55.624 56.048 -0.013 0.000 1.175 375 H CB 0.881 30.630 29.762 -0.022 0.000 1.485 375 H HN 0.180 nan 8.280 nan 0.000 0.543 376 Q N -0.637 119.254 119.800 0.151 0.000 2.286 376 Q HA 0.258 4.615 4.340 0.027 0.000 0.243 376 Q C 1.007 177.171 176.000 0.273 0.000 0.752 376 Q CA 0.756 56.671 55.803 0.187 0.000 0.950 376 Q CB 2.514 31.409 28.738 0.261 0.000 1.253 376 Q HN 0.495 nan 8.270 nan 0.000 0.492 377 G N 0.451 109.355 108.800 0.173 0.000 2.250 377 G HA2 0.012 3.988 3.960 0.027 0.000 0.252 377 G HA3 0.012 3.988 3.960 0.027 0.000 0.252 377 G C -1.584 173.375 174.900 0.098 0.000 1.325 377 G CA -0.353 44.827 45.100 0.133 0.000 1.091 377 G HN -0.023 nan 8.290 nan 0.000 0.476 378 V N 0.845 120.821 119.914 0.105 0.000 2.495 378 V HA 0.736 4.872 4.120 0.027 0.000 0.298 378 V C 0.354 176.514 176.094 0.110 0.000 1.031 378 V CA -0.067 62.303 62.300 0.117 0.000 0.871 378 V CB 1.074 33.010 31.823 0.189 0.000 0.988 378 V HN 1.752 nan 8.190 nan 0.000 0.432 379 V N 1.886 121.740 119.914 -0.100 0.000 2.789 379 V HA 0.694 4.830 4.120 0.027 0.000 0.311 379 V C -0.649 174.998 176.094 -0.744 0.000 1.073 379 V CA -1.105 60.987 62.300 -0.346 0.000 0.921 379 V CB 1.826 33.525 31.823 -0.207 0.000 1.009 379 V HN 0.854 nan 8.190 nan 0.000 0.426 380 K N 4.049 123.673 120.400 -1.294 0.000 2.211 380 K HA 0.709 5.045 4.320 0.027 0.000 0.275 380 K C -1.145 175.123 176.600 -0.554 0.000 1.024 380 K CA -0.612 55.043 56.287 -1.053 0.000 0.887 380 K CB 1.130 32.722 32.500 -1.514 0.000 1.084 380 K HN 0.841 nan 8.250 nan 0.000 0.463 381 I N 3.639 123.992 120.570 -0.362 0.000 2.433 381 I HA 0.311 4.497 4.170 0.027 0.000 0.292 381 I C 0.702 176.787 176.117 -0.054 0.000 1.001 381 I CA -1.056 60.145 61.300 -0.165 0.000 1.119 381 I CB 1.962 39.898 38.000 -0.107 0.000 1.289 381 I HN 0.780 nan 8.210 nan 0.000 0.438 382 G N 3.121 111.945 108.800 0.040 0.000 2.562 382 G HA2 0.182 4.159 3.960 0.027 0.000 0.275 382 G HA3 0.182 4.159 3.960 0.027 0.000 0.275 382 G C 0.724 175.796 174.900 0.287 0.000 1.196 382 G CA -0.319 44.839 45.100 0.097 0.000 0.908 382 G HN 0.700 nan 8.290 nan 0.000 0.524 383 R N 0.091 120.737 120.500 0.243 0.000 2.127 383 R HA -0.145 4.211 4.340 0.027 0.000 0.238 383 R C 1.960 178.290 176.300 0.050 0.000 1.134 383 R CA 2.174 58.405 56.100 0.217 0.000 0.975 383 R CB -0.479 29.905 30.300 0.141 0.000 0.865 383 R HN 0.654 nan 8.270 nan 0.000 0.447 384 D N 0.014 120.444 120.400 0.050 0.000 2.392 384 D HA -0.127 4.529 4.640 0.027 0.000 0.228 384 D C -0.021 176.282 176.300 0.006 0.000 1.003 384 D CA 0.449 54.452 54.000 0.006 0.000 0.917 384 D CB 0.061 40.869 40.800 0.012 0.000 0.890 384 D HN 0.146 nan 8.370 nan 0.000 0.532 385 K N -1.270 119.167 120.400 0.061 0.000 3.446 385 K HA -0.146 4.190 4.320 0.027 0.000 0.312 385 K C -0.508 176.142 176.600 0.084 0.000 1.329 385 K CA 0.633 56.974 56.287 0.090 0.000 0.935 385 K CB -2.027 30.462 32.500 -0.019 0.000 1.281 385 K HN 0.446 nan 8.250 nan 0.000 0.457 386 Q N 0.477 120.313 119.800 0.060 0.000 2.241 386 Q HA 0.375 4.732 4.340 0.027 0.000 0.254 386 Q C 0.268 176.271 176.000 0.005 0.000 0.917 386 Q CA -0.630 55.190 55.803 0.029 0.000 0.919 386 Q CB 1.701 30.447 28.738 0.014 0.000 1.237 386 Q HN -0.031 nan 8.270 nan 0.000 0.434 387 V N 4.039 123.944 119.914 -0.015 0.000 2.529 387 V HA -0.048 4.089 4.120 0.027 0.000 0.292 387 V C 1.268 177.312 176.094 -0.082 0.000 1.028 387 V CA 0.326 62.583 62.300 -0.072 0.000 1.074 387 V CB 0.229 32.009 31.823 -0.071 0.000 0.958 387 V HN 0.609 nan 8.190 nan 0.000 0.481 388 K N 4.604 124.914 120.400 -0.151 0.000 2.214 388 K HA 0.175 4.511 4.320 0.027 0.000 0.201 388 K C 0.284 176.885 176.600 0.003 0.000 1.049 388 K CA 0.816 57.044 56.287 -0.098 0.000 0.978 388 K CB 0.495 32.907 32.500 -0.147 0.000 0.842 388 K HN 0.876 nan 8.250 nan 0.000 0.474 389 W N -0.222 121.031 121.300 -0.078 0.000 3.137 389 W HA 0.607 5.283 4.660 0.027 0.000 0.324 389 W C -1.449 174.977 176.519 -0.156 0.000 1.253 389 W CA -0.985 56.295 57.345 -0.107 0.000 1.183 389 W CB 0.619 30.033 29.460 -0.077 0.000 1.424 389 W HN -0.314 nan 8.180 nan 0.000 0.566 390 I N 2.687 123.400 120.570 0.238 0.000 2.533 390 I HA 0.316 4.502 4.170 0.027 0.000 0.290 390 I C -1.205 174.974 176.117 0.103 0.000 1.056 390 I CA -1.019 60.308 61.300 0.044 0.000 1.057 390 I CB 2.246 39.968 38.000 -0.464 0.000 1.240 390 I HN 0.215 nan 8.210 nan 0.000 0.423 391 L N 6.598 127.917 121.223 0.160 0.000 2.301 391 L HA 0.866 5.223 4.340 0.027 0.000 0.278 391 L C -0.412 176.456 176.870 -0.004 0.000 1.022 391 L CA 0.028 54.904 54.840 0.060 0.000 0.854 391 L CB 0.567 42.636 42.059 0.017 0.000 1.226 391 L HN 0.783 nan 8.230 nan 0.000 0.429 392 A N 5.651 128.362 122.820 -0.182 0.000 2.597 392 A HA 0.768 5.105 4.320 0.027 0.000 0.292 392 A C -3.033 174.125 177.584 -0.711 0.000 1.057 392 A CA -0.978 50.918 52.037 -0.235 0.000 0.674 392 A CB 1.010 20.133 19.000 0.205 0.000 1.278 392 A HN 0.385 nan 8.150 nan 0.000 0.416 393 P HA 0.078 nan 4.420 nan 0.000 0.268 393 P C 0.942 178.226 177.300 -0.028 0.000 1.208 393 P CA 0.692 63.527 63.100 -0.441 0.000 0.777 393 P CB 0.877 32.575 31.700 -0.003 0.000 0.875 394 S N 1.036 116.753 115.700 0.029 0.000 2.470 394 S HA -0.058 4.429 4.470 0.027 0.000 0.225 394 S C 0.901 175.649 174.600 0.246 0.000 1.006 394 S CA 0.114 58.435 58.200 0.201 0.000 0.934 394 S CB -0.387 62.877 63.200 0.107 0.000 0.778 394 S HN 0.464 nan 8.310 nan 0.000 0.517 395 K N 1.124 121.594 120.400 0.118 0.000 2.527 395 K HA 0.263 4.600 4.320 0.027 0.000 0.278 395 K C 1.372 177.925 176.600 -0.080 0.000 0.981 395 K CA 1.064 57.375 56.287 0.039 0.000 1.009 395 K CB -0.360 32.156 32.500 0.026 0.000 0.895 395 K HN 0.416 nan 8.250 nan 0.000 0.493 396 G N 3.295 112.042 108.800 -0.088 0.000 2.284 396 G HA2 -0.278 3.699 3.960 0.027 0.000 0.261 396 G HA3 -0.278 3.699 3.960 0.027 0.000 0.261 396 G C -0.396 174.380 174.900 -0.208 0.000 0.997 396 G CA 0.392 45.374 45.100 -0.197 0.000 0.621 396 G HN 0.727 nan 8.290 nan 0.000 0.534 397 W N 2.582 123.889 121.300 0.011 0.000 2.485 397 W HA 0.594 5.270 4.660 0.027 0.000 0.315 397 W C 0.808 177.333 176.519 0.010 0.000 1.304 397 W CA -0.739 56.613 57.345 0.012 0.000 1.345 397 W CB 0.447 29.910 29.460 0.005 0.000 1.368 397 W HN 0.205 nan 8.180 nan 0.000 0.497 398 E N 2.651 122.991 120.200 0.234 0.000 2.345 398 E HA 0.138 4.504 4.350 0.027 0.000 0.259 398 E C 0.171 176.862 176.600 0.151 0.000 1.117 398 E CA -0.844 55.645 56.400 0.149 0.000 0.913 398 E CB 0.787 30.540 29.700 0.089 0.000 1.057 398 E HN 0.313 nan 8.360 nan 0.000 0.432 399 K N 1.202 121.660 120.400 0.096 0.000 2.237 399 K HA 0.198 4.534 4.320 0.027 0.000 0.270 399 K C -1.980 174.658 176.600 0.064 0.000 1.015 399 K CA -1.192 55.138 56.287 0.072 0.000 0.949 399 K CB 0.515 33.044 32.500 0.048 0.000 0.976 399 K HN 0.188 nan 8.250 nan 0.000 0.472 400 P HA 0.053 nan 4.420 nan 0.000 0.245 400 P C 0.922 178.242 177.300 0.034 0.000 1.206 400 P CA 0.372 63.495 63.100 0.039 0.000 0.781 400 P CB 0.237 31.954 31.700 0.029 0.000 0.994 401 L N -0.262 120.999 121.223 0.064 0.000 2.072 401 L HA -0.053 4.304 4.340 0.027 0.000 0.205 401 L C 2.525 179.360 176.870 -0.058 0.000 1.079 401 L CA 1.204 56.054 54.840 0.016 0.000 0.752 401 L CB -1.137 41.002 42.059 0.134 0.000 0.906 401 L HN -0.062 nan 8.230 nan 0.000 0.436 402 A N 0.466 123.316 122.820 0.051 0.000 1.971 402 A HA -0.318 4.018 4.320 0.027 0.000 0.222 402 A C 2.447 180.013 177.584 -0.030 0.000 1.182 402 A CA 2.392 54.451 52.037 0.036 0.000 0.649 402 A CB -0.843 18.227 19.000 0.117 0.000 0.818 402 A HN 0.557 nan 8.150 nan 0.000 0.458 403 S N -1.390 114.301 115.700 -0.015 0.000 2.555 403 S HA -0.027 4.460 4.470 0.027 0.000 0.230 403 S C 1.420 176.002 174.600 -0.031 0.000 0.978 403 S CA 1.093 59.285 58.200 -0.015 0.000 0.934 403 S CB -0.069 63.132 63.200 0.001 0.000 0.766 403 S HN 0.469 nan 8.310 nan 0.000 0.533 404 K N 0.874 121.233 120.400 -0.070 0.000 2.367 404 K HA 0.359 4.696 4.320 0.027 0.000 0.194 404 K C 0.330 176.888 176.600 -0.070 0.000 1.027 404 K CA -0.153 56.099 56.287 -0.058 0.000 1.075 404 K CB -0.320 32.132 32.500 -0.079 0.000 0.845 404 K HN 0.444 nan 8.250 nan 0.000 0.529 405 L N 2.303 123.439 121.223 -0.144 0.000 2.540 405 L HA -0.003 4.354 4.340 0.027 0.000 0.276 405 L C 0.560 177.399 176.870 -0.051 0.000 1.212 405 L CA -0.033 54.720 54.840 -0.146 0.000 0.893 405 L CB -0.019 41.936 42.059 -0.174 0.000 1.138 405 L HN -0.068 nan 8.230 nan 0.000 0.491 406 L N 4.646 125.850 121.223 -0.031 0.000 2.439 406 L HA 0.192 4.549 4.340 0.027 0.000 0.269 406 L C 0.316 177.188 176.870 0.005 0.000 1.179 406 L CA -0.052 54.765 54.840 -0.039 0.000 0.828 406 L CB 0.355 42.341 42.059 -0.120 0.000 1.106 406 L HN 0.555 nan 8.230 nan 0.000 0.467 407 K N 3.722 124.103 120.400 -0.032 0.000 2.265 407 K HA 0.375 4.712 4.320 0.027 0.000 0.267 407 K C -2.420 174.102 176.600 -0.130 0.000 0.994 407 K CA -1.868 54.392 56.287 -0.044 0.000 0.860 407 K CB 1.486 33.961 32.500 -0.041 0.000 1.099 407 K HN 0.208 nan 8.250 nan 0.000 0.448 408 P HA -0.050 nan 4.420 nan 0.000 0.266 408 P C -0.781 176.301 177.300 -0.363 0.000 1.195 408 P CA -0.307 62.415 63.100 -0.629 0.000 0.768 408 P CB 0.660 31.676 31.700 -1.140 0.000 0.838 409 V N -0.606 119.140 119.914 -0.280 0.000 3.114 409 V HA 0.643 4.779 4.120 0.027 0.000 0.308 409 V C -0.594 175.464 176.094 -0.059 0.000 1.168 409 V CA -1.233 60.989 62.300 -0.130 0.000 1.015 409 V CB 2.044 33.826 31.823 -0.069 0.000 1.050 409 V HN 0.482 nan 8.190 nan 0.000 0.433 410 D N 2.106 122.489 120.400 -0.028 0.000 2.478 410 D HA 0.638 5.294 4.640 0.027 0.000 0.274 410 D C 1.115 177.428 176.300 0.022 0.000 1.234 410 D CA 0.037 54.044 54.000 0.011 0.000 1.069 410 D CB 0.946 41.748 40.800 0.004 0.000 1.113 410 D HN 0.857 nan 8.370 nan 0.000 0.571 411 A N -0.746 122.089 122.820 0.026 0.000 2.167 411 A HA -0.080 4.256 4.320 0.027 0.000 0.214 411 A C 1.332 178.926 177.584 0.017 0.000 1.151 411 A CA 0.518 52.571 52.037 0.027 0.000 0.735 411 A CB -0.674 18.343 19.000 0.028 0.000 0.802 411 A HN 0.500 nan 8.150 nan 0.000 0.467 412 N N -0.761 117.945 118.700 0.009 0.000 2.392 412 N HA 0.136 4.892 4.740 0.027 0.000 0.177 412 N C 1.103 176.613 175.510 0.001 0.000 1.066 412 N CA 1.050 54.102 53.050 0.005 0.000 0.895 412 N CB 0.407 38.895 38.487 0.002 0.000 0.988 412 N HN 0.608 nan 8.380 nan 0.000 0.457 413 G N 0.857 109.655 108.800 -0.002 0.000 2.138 413 G HA2 -0.209 3.767 3.960 0.027 0.000 0.193 413 G HA3 -0.209 3.767 3.960 0.027 0.000 0.193 413 G C -0.289 174.599 174.900 -0.019 0.000 0.998 413 G CA -0.414 44.680 45.100 -0.009 0.000 0.668 413 G HN 0.232 nan 8.290 nan 0.000 0.516 414 K N 0.934 121.322 120.400 -0.021 0.000 2.159 414 K HA 0.480 4.816 4.320 0.027 0.000 0.266 414 K C -2.576 173.999 176.600 -0.042 0.000 0.975 414 K CA -2.043 54.229 56.287 -0.026 0.000 0.865 414 K CB 1.830 34.319 32.500 -0.018 0.000 1.087 414 K HN -0.051 nan 8.250 nan 0.000 0.446 415 P HA -0.059 nan 4.420 nan 0.000 0.264 415 P C -0.522 176.732 177.300 -0.076 0.000 1.179 415 P CA 0.591 63.651 63.100 -0.067 0.000 0.763 415 P CB 0.368 32.041 31.700 -0.046 0.000 0.806 416 I N 1.899 122.395 120.570 -0.123 0.000 2.377 416 I HA 0.179 4.366 4.170 0.027 0.000 0.293 416 I C 0.485 176.550 176.117 -0.086 0.000 0.987 416 I CA -0.408 60.822 61.300 -0.117 0.000 1.185 416 I CB 1.498 39.374 38.000 -0.206 0.000 1.341 416 I HN 0.142 nan 8.210 nan 0.000 0.455 417 T N 5.191 119.722 114.554 -0.037 0.000 2.749 417 T HA 0.361 4.727 4.350 0.027 0.000 0.295 417 T C -0.491 174.222 174.700 0.021 0.000 0.936 417 T CA -0.224 61.873 62.100 -0.005 0.000 1.060 417 T CB 0.122 68.991 68.868 0.002 0.000 0.904 417 T HN 0.550 nan 8.240 nan 0.000 0.500 418 c N 4.394 123.030 118.600 0.060 0.000 2.797 418 c HA 0.610 5.197 4.570 0.027 0.000 0.306 418 c C 0.552 174.719 174.090 0.128 0.000 1.207 418 c CA -1.604 54.798 56.329 0.123 0.000 1.507 418 c CB 1.281 43.936 42.510 0.241 0.000 2.028 418 c HN 1.002 nan 8.230 nan 0.000 0.475 419 N N 0.896 119.668 118.700 0.119 0.000 2.322 419 N HA 0.116 4.872 4.740 0.027 0.000 0.270 419 N C 0.671 176.265 175.510 0.140 0.000 1.286 419 N CA -0.311 52.800 53.050 0.102 0.000 0.948 419 N CB 0.158 38.684 38.487 0.065 0.000 1.164 419 N HN 0.844 nan 8.380 nan 0.000 0.551 420 E N -1.708 118.557 120.200 0.108 0.000 2.478 420 E HA -0.047 4.319 4.350 0.027 0.000 0.198 420 E C -0.045 176.633 176.600 0.130 0.000 1.046 420 E CA 0.608 57.073 56.400 0.108 0.000 0.870 420 E CB -0.336 29.411 29.700 0.078 0.000 0.818 420 E HN 0.431 nan 8.360 nan 0.000 0.527 421 N N 0.439 119.232 118.700 0.156 0.000 2.336 421 N HA 0.096 4.852 4.740 0.027 0.000 0.189 421 N C 0.896 176.638 175.510 0.387 0.000 1.113 421 N CA 0.814 53.993 53.050 0.214 0.000 0.858 421 N CB 1.110 39.691 38.487 0.156 0.000 0.970 421 N HN 0.411 nan 8.380 nan 0.000 0.471 422 G N 0.414 109.472 108.800 0.430 0.000 2.159 422 G HA2 -0.266 3.711 3.960 0.027 0.000 0.256 422 G HA3 -0.266 3.711 3.960 0.027 0.000 0.256 422 G C -0.209 175.063 174.900 0.621 0.000 0.977 422 G CA -0.063 45.514 45.100 0.795 0.000 0.652 422 G HN 0.313 nan 8.290 nan 0.000 0.531 423 L N 2.036 123.368 121.223 0.181 0.000 2.369 423 L HA 0.616 4.973 4.340 0.027 0.000 0.279 423 L C 0.802 177.694 176.870 0.037 0.000 1.108 423 L CA -0.786 53.945 54.840 -0.182 0.000 0.852 423 L CB -0.010 41.807 42.059 -0.403 0.000 1.169 423 L HN 0.277 nan 8.230 nan 0.000 0.452 424 c N 3.531 122.181 118.600 0.082 0.000 2.335 424 c HA 0.533 5.119 4.570 0.027 0.000 0.363 424 c C 0.277 174.391 174.090 0.039 0.000 1.198 424 c CA -0.874 55.505 56.329 0.082 0.000 2.279 424 c CB 1.007 43.590 42.510 0.122 0.000 2.334 424 c HN 0.739 nan 8.230 nan 0.000 0.559 425 E N 1.403 121.620 120.200 0.029 0.000 2.176 425 E HA 0.269 4.635 4.350 0.027 0.000 0.267 425 E C -0.806 175.802 176.600 0.014 0.000 0.893 425 E CA -0.273 56.136 56.400 0.014 0.000 0.761 425 E CB 0.796 30.501 29.700 0.008 0.000 1.133 425 E HN 0.652 nan 8.360 nan 0.000 0.409 426 N N 1.383 120.089 118.700 0.011 0.000 2.756 426 N HA -0.178 4.578 4.740 0.027 0.000 0.248 426 N C -1.305 174.214 175.510 0.015 0.000 1.062 426 N CA 1.020 54.074 53.050 0.007 0.000 0.696 426 N CB -1.189 37.299 38.487 0.001 0.000 0.946 426 N HN 0.342 nan 8.380 nan 0.000 0.548 427 S N -1.218 114.499 115.700 0.029 0.000 2.543 427 S HA 0.322 4.808 4.470 0.027 0.000 0.274 427 S C -0.234 174.403 174.600 0.063 0.000 1.149 427 S CA -0.627 57.605 58.200 0.053 0.000 0.866 427 S CB 1.151 64.400 63.200 0.081 0.000 1.111 427 S HN 0.045 nan 8.310 nan 0.000 0.457 428 D N 1.319 121.751 120.400 0.054 0.000 2.347 428 D HA 0.121 4.777 4.640 0.027 0.000 0.213 428 D C 0.301 176.634 176.300 0.056 0.000 0.985 428 D CA 0.398 54.414 54.000 0.026 0.000 0.879 428 D CB -0.064 40.720 40.800 -0.026 0.000 0.919 428 D HN 0.468 nan 8.370 nan 0.000 0.526 429 F N 1.647 121.585 119.950 -0.019 0.000 2.578 429 F HA 0.127 4.671 4.527 0.028 0.000 0.376 429 F C 0.337 176.130 175.800 -0.011 0.000 1.085 429 F CA 0.271 58.253 58.000 -0.030 0.000 1.260 429 F CB 0.491 39.446 39.000 -0.075 0.000 1.095 429 F HN -0.279 nan 8.300 nan 0.000 0.573 430 D N 4.873 125.063 120.400 -0.349 0.000 2.859 430 D HA 0.268 4.924 4.640 0.027 0.000 0.223 430 D C -0.677 175.474 176.300 -0.249 0.000 1.218 430 D CA -0.442 53.535 54.000 -0.038 0.000 0.850 430 D CB 1.061 41.991 40.800 0.216 0.000 1.656 430 D HN 0.178 nan 8.370 nan 0.000 0.484 431 F N 0.281 120.372 119.950 0.235 0.000 2.313 431 F HA 0.295 4.839 4.527 0.028 0.000 0.288 431 F C 1.699 177.442 175.800 -0.095 0.000 1.274 431 F CA -0.093 57.912 58.000 0.008 0.000 1.241 431 F CB 0.144 39.102 39.000 -0.071 0.000 1.409 431 F HN 0.205 nan 8.300 nan 0.000 0.511 432 T N -2.386 112.088 114.554 -0.132 0.000 2.918 432 T HA 0.668 5.035 4.350 0.027 0.000 0.286 432 T C -1.499 172.885 174.700 -0.526 0.000 1.026 432 T CA -0.677 61.346 62.100 -0.127 0.000 1.031 432 T CB 1.150 70.054 68.868 0.060 0.000 1.046 432 T HN 0.331 nan 8.240 nan 0.000 0.479 433 Y N 0.668 121.030 120.300 0.103 0.000 2.386 433 Y HA 0.426 4.992 4.550 0.027 0.000 0.334 433 Y C 1.020 176.974 175.900 0.090 0.000 1.002 433 Y CA -0.511 57.639 58.100 0.084 0.000 1.068 433 Y CB 1.902 40.380 38.460 0.029 0.000 1.203 433 Y HN 1.130 nan 8.280 nan 0.000 0.443 434 T N -0.417 114.255 114.554 0.197 0.000 3.897 434 T HA -0.273 4.094 4.350 0.027 0.000 0.353 434 T C 0.029 174.806 174.700 0.129 0.000 0.758 434 T CA 0.952 63.145 62.100 0.155 0.000 1.883 434 T CB -1.525 67.443 68.868 0.166 0.000 1.849 434 T HN 0.732 nan 8.240 nan 0.000 0.791 438 A N 2.475 125.123 122.820 -0.287 0.000 2.807 438 A HA 0.604 4.940 4.320 0.027 0.000 0.307 438 A C -0.141 177.579 177.584 0.227 0.000 1.532 438 A CA -0.499 51.545 52.037 0.011 0.000 1.215 438 A CB -0.303 18.756 19.000 0.097 0.000 1.127 438 A HN 0.632 nan 8.150 nan 0.000 0.543 439 W N 0.813 122.174 121.300 0.102 0.000 2.671 439 W HA 0.581 5.257 4.660 0.026 0.000 0.360 439 W C -0.171 176.398 176.519 0.083 0.000 1.128 439 W CA -1.662 55.729 57.345 0.077 0.000 1.184 439 W CB 0.807 30.307 29.460 0.067 0.000 1.415 439 W HN 0.300 nan 8.180 nan 0.000 0.604 440 I N 2.551 123.295 120.570 0.290 0.000 2.315 440 I HA 0.091 4.277 4.170 0.027 0.000 0.291 440 I C 0.836 177.043 176.117 0.150 0.000 1.006 440 I CA -0.243 61.158 61.300 0.168 0.000 1.265 440 I CB 0.757 38.810 38.000 0.090 0.000 1.387 440 I HN 0.264 nan 8.210 nan 0.000 0.475 441 S N 3.282 119.058 115.700 0.127 0.000 2.669 441 S HA 0.138 4.625 4.470 0.027 0.000 0.270 441 S C 1.199 175.841 174.600 0.069 0.000 1.225 441 S CA -0.240 58.032 58.200 0.118 0.000 0.991 441 S CB 1.529 64.772 63.200 0.071 0.000 0.987 441 S HN 0.721 nan 8.310 nan 0.000 0.552 442 S N 0.254 116.019 115.700 0.107 0.000 2.507 442 S HA -0.028 4.459 4.470 0.027 0.000 0.235 442 S C 1.264 175.871 174.600 0.011 0.000 0.988 442 S CA 0.582 58.823 58.200 0.068 0.000 0.944 442 S CB -0.500 62.763 63.200 0.105 0.000 0.762 442 S HN 0.757 nan 8.310 nan 0.000 0.526 443 K N 0.556 120.913 120.400 -0.072 0.000 2.314 443 K HA 0.228 4.564 4.320 0.027 0.000 0.198 443 K C 1.103 177.646 176.600 -0.096 0.000 1.045 443 K CA 0.481 56.666 56.287 -0.170 0.000 0.988 443 K CB -0.106 32.155 32.500 -0.399 0.000 0.783 443 K HN 0.552 nan 8.250 nan 0.000 0.484 444 G N 1.909 110.678 108.800 -0.050 0.000 2.141 444 G HA2 -0.205 3.771 3.960 0.027 0.000 0.195 444 G HA3 -0.205 3.771 3.960 0.027 0.000 0.195 444 G C -0.007 174.889 174.900 -0.005 0.000 1.012 444 G CA 0.223 45.311 45.100 -0.019 0.000 0.696 444 G HN 0.347 nan 8.290 nan 0.000 0.508 445 T N -2.613 111.939 114.554 -0.002 0.000 2.887 445 T HA 0.746 5.113 4.350 0.027 0.000 0.292 445 T C -0.562 174.190 174.700 0.087 0.000 1.087 445 T CA -0.950 61.169 62.100 0.031 0.000 1.009 445 T CB 2.563 71.430 68.868 -0.002 0.000 1.203 445 T HN 1.053 nan 8.240 nan 0.000 0.518 446 L N 2.761 124.067 121.223 0.138 0.000 2.257 446 L HA 0.559 4.915 4.340 0.027 0.000 0.290 446 L C 0.278 177.281 176.870 0.222 0.000 1.044 446 L CA 0.036 54.997 54.840 0.201 0.000 0.810 446 L CB 0.769 42.961 42.059 0.221 0.000 1.193 446 L HN 1.039 nan 8.230 nan 0.000 0.425 447 T N 3.658 118.330 114.554 0.197 0.000 2.837 447 T HA 0.739 5.106 4.350 0.027 0.000 0.285 447 T C -0.076 174.710 174.700 0.143 0.000 0.984 447 T CA -0.582 61.618 62.100 0.166 0.000 1.049 447 T CB 1.047 70.001 68.868 0.144 0.000 0.947 447 T HN 0.439 nan 8.240 nan 0.000 0.472 448 I N 2.055 122.711 120.570 0.144 0.000 2.686 448 I HA 0.384 4.571 4.170 0.027 0.000 0.295 448 I C -1.060 175.123 176.117 0.110 0.000 1.114 448 I CA -1.184 60.185 61.300 0.115 0.000 1.038 448 I CB 2.530 40.656 38.000 0.209 0.000 1.238 448 I HN 0.671 nan 8.210 nan 0.000 0.420 449 F N 4.838 124.746 119.950 -0.070 0.000 2.375 449 F HA 0.236 4.779 4.527 0.027 0.000 0.362 449 F C 0.252 176.077 175.800 0.042 0.000 1.129 449 F CA -0.278 57.702 58.000 -0.034 0.000 1.154 449 F CB 0.462 39.365 39.000 -0.161 0.000 1.205 449 F HN 0.401 nan 8.300 nan 0.000 0.513 450 D N 4.962 125.331 120.400 -0.053 0.000 2.479 450 D HA 0.131 4.787 4.640 0.027 0.000 0.218 450 D C 0.608 176.951 176.300 0.071 0.000 1.131 450 D CA -0.124 53.922 54.000 0.078 0.000 0.916 450 D CB 0.333 41.192 40.800 0.097 0.000 1.022 450 D HN 0.549 nan 8.370 nan 0.000 0.515 451 N N 2.335 121.187 118.700 0.253 0.000 2.084 451 N HA 0.015 4.772 4.740 0.027 0.000 0.190 451 N C 1.560 177.219 175.510 0.248 0.000 1.030 451 N CA 1.502 54.728 53.050 0.294 0.000 0.849 451 N CB -0.060 38.579 38.487 0.254 0.000 1.012 451 N HN 0.611 nan 8.380 nan 0.000 0.423 452 G N -0.169 108.754 108.800 0.205 0.000 2.159 452 G HA2 -0.261 3.716 3.960 0.027 0.000 0.227 452 G HA3 -0.261 3.716 3.960 0.027 0.000 0.227 452 G C -0.434 174.519 174.900 0.088 0.000 0.986 452 G CA 0.103 45.246 45.100 0.072 0.000 0.651 452 G HN 0.492 nan 8.290 nan 0.000 0.523 453 D N 0.043 120.581 120.400 0.231 0.000 2.382 453 D HA 0.489 5.145 4.640 0.027 0.000 0.245 453 D C 1.527 177.888 176.300 0.100 0.000 1.120 453 D CA 1.543 55.656 54.000 0.188 0.000 0.890 453 D CB 0.374 41.320 40.800 0.243 0.000 1.201 453 D HN 1.376 nan 8.370 nan 0.000 0.433 454 G N 2.958 111.776 108.800 0.030 0.000 2.225 454 G HA2 -0.371 3.605 3.960 0.027 0.000 0.267 454 G HA3 -0.371 3.605 3.960 0.027 0.000 0.267 454 G C 0.532 175.362 174.900 -0.117 0.000 1.024 454 G CA 0.561 45.663 45.100 0.003 0.000 0.784 454 G HN 0.736 nan 8.290 nan 0.000 0.507 455 R N -0.162 120.124 120.500 -0.357 0.000 2.640 455 R HA 0.188 4.544 4.340 0.027 0.000 0.270 455 R C 1.232 177.060 176.300 -0.787 0.000 1.024 455 R CA 0.249 55.730 56.100 -1.032 0.000 1.085 455 R CB 0.007 29.749 30.300 -0.930 0.000 0.963 455 R HN 0.535 nan 8.270 nan 0.000 0.426 456 H N 4.232 122.771 119.070 -0.886 0.000 2.781 456 H HA -0.212 4.360 4.556 0.027 0.000 0.301 456 H C 0.452 175.755 175.328 -0.042 0.000 1.124 456 H CA 1.230 57.151 56.048 -0.213 0.000 1.154 456 H CB -1.517 28.176 29.762 -0.115 0.000 1.355 456 H HN 0.731 nan 8.280 nan 0.000 0.385 457 L N -1.677 119.591 121.223 0.076 0.000 3.843 457 L HA -0.312 4.044 4.340 0.027 0.000 0.411 457 L C 0.769 177.669 176.870 0.049 0.000 1.205 457 L CA 1.683 56.586 54.840 0.104 0.000 0.945 457 L CB -1.517 40.627 42.059 0.141 0.000 1.929 457 L HN 0.705 nan 8.230 nan 0.000 0.934 458 E N -2.294 117.914 120.200 0.013 0.000 2.454 458 E HA 0.653 5.020 4.350 0.027 0.000 0.279 458 E C -1.121 175.465 176.600 -0.023 0.000 1.029 458 E CA -1.233 55.168 56.400 0.003 0.000 0.831 458 E CB 1.148 30.857 29.700 0.015 0.000 1.405 458 E HN 0.020 nan 8.360 nan 0.000 0.463 459 Q N 0.712 120.500 119.800 -0.020 0.000 2.222 459 Q HA 0.439 4.795 4.340 0.027 0.000 0.252 459 Q C -2.122 173.860 176.000 -0.030 0.000 0.926 459 Q CA -1.837 53.947 55.803 -0.031 0.000 0.899 459 Q CB 1.195 29.917 28.738 -0.027 0.000 1.250 459 Q HN 0.452 nan 8.270 nan 0.000 0.441 460 P HA 0.233 nan 4.420 nan 0.000 0.279 460 P C -0.048 177.234 177.300 -0.029 0.000 1.276 460 P CA -0.258 62.825 63.100 -0.030 0.000 0.801 460 P CB 0.541 32.218 31.700 -0.037 0.000 1.127 461 A N 0.489 123.295 122.820 -0.023 0.000 1.851 461 A HA -0.071 4.266 4.320 0.027 0.000 0.216 461 A C 1.051 178.614 177.584 -0.034 0.000 1.195 461 A CA 1.340 53.362 52.037 -0.025 0.000 0.622 461 A CB -1.100 17.888 19.000 -0.021 0.000 0.831 461 A HN 0.486 nan 8.150 nan 0.000 0.444 462 L N -0.759 120.442 121.223 -0.038 0.000 2.317 462 L HA 0.275 4.631 4.340 0.027 0.000 0.281 462 L C -1.757 175.079 176.870 -0.056 0.000 1.024 462 L CA -2.061 52.750 54.840 -0.049 0.000 0.810 462 L CB 2.027 44.055 42.059 -0.051 0.000 1.240 462 L HN 0.062 nan 8.230 nan 0.000 0.427 463 P HA -0.193 nan 4.420 nan 0.000 0.216 463 P C 1.454 178.732 177.300 -0.036 0.000 1.157 463 P CA 1.554 64.622 63.100 -0.053 0.000 0.880 463 P CB 0.038 31.707 31.700 -0.052 0.000 0.791 464 T N -4.389 110.125 114.554 -0.067 0.000 3.025 464 T HA -0.100 4.266 4.350 0.027 0.000 0.270 464 T C 1.568 176.267 174.700 -0.001 0.000 1.126 464 T CA 0.961 63.028 62.100 -0.055 0.000 1.105 464 T CB -1.053 67.712 68.868 -0.172 0.000 0.884 464 T HN 0.066 nan 8.240 nan 0.000 0.522 465 M N 0.110 119.693 119.600 -0.029 0.000 2.562 465 M HA 0.178 4.674 4.480 0.027 0.000 0.257 465 M C 0.660 176.963 176.300 0.005 0.000 1.099 465 M CA 0.567 55.865 55.300 -0.004 0.000 1.099 465 M CB -0.116 32.478 32.600 -0.011 0.000 1.427 465 M HN 0.096 nan 8.290 nan 0.000 0.489 466 K N 0.957 121.273 120.400 -0.141 0.000 2.326 466 K HA 0.190 4.526 4.320 0.027 0.000 0.275 466 K C -0.935 175.527 176.600 -0.230 0.000 1.018 466 K CA 0.055 56.121 56.287 -0.369 0.000 0.962 466 K CB 0.486 32.468 32.500 -0.863 0.000 0.953 466 K HN 0.072 nan 8.250 nan 0.000 0.475 467 Y N -2.315 117.863 120.300 -0.203 0.000 2.615 467 Y HA 0.573 5.140 4.550 0.028 0.000 0.341 467 Y C -0.770 175.263 175.900 0.221 0.000 1.089 467 Y CA -1.240 56.890 58.100 0.049 0.000 1.049 467 Y CB 1.341 39.806 38.460 0.009 0.000 1.296 467 Y HN 0.317 nan 8.280 nan 0.000 0.470 468 S N 1.441 117.386 115.700 0.408 0.000 2.621 468 S HA 0.733 5.219 4.470 0.027 0.000 0.302 468 S C -0.861 173.845 174.600 0.176 0.000 1.093 468 S CA -1.124 57.192 58.200 0.193 0.000 1.017 468 S CB 1.326 64.579 63.200 0.088 0.000 1.077 468 S HN 0.628 nan 8.310 nan 0.000 0.517 469 R N 0.545 121.041 120.500 -0.007 0.000 2.744 469 R HA 0.465 4.821 4.340 0.027 0.000 0.279 469 R C -1.577 174.774 176.300 0.086 0.000 0.977 469 R CA -0.716 55.416 56.100 0.053 0.000 0.906 469 R CB 1.061 31.415 30.300 0.090 0.000 1.197 469 R HN 0.398 nan 8.270 nan 0.000 0.463 470 F N 1.677 121.632 119.950 0.008 0.000 2.424 470 F HA 0.382 4.925 4.527 0.026 0.000 0.356 470 F C 0.427 176.348 175.800 0.201 0.000 1.110 470 F CA -1.039 57.042 58.000 0.136 0.000 1.161 470 F CB 1.177 40.446 39.000 0.449 0.000 1.115 470 F HN 0.073 nan 8.300 nan 0.000 0.507 471 V N 3.904 123.991 119.914 0.289 0.000 2.876 471 V HA 0.573 4.710 4.120 0.027 0.000 0.312 471 V C -1.112 175.005 176.094 0.039 0.000 1.085 471 V CA -0.487 61.871 62.300 0.096 0.000 0.945 471 V CB 2.256 34.020 31.823 -0.100 0.000 1.017 471 V HN 0.848 nan 8.190 nan 0.000 0.428 472 E N 3.869 124.007 120.200 -0.103 0.000 2.293 472 E HA 0.564 4.931 4.350 0.027 0.000 0.270 472 E C -2.167 174.238 176.600 -0.325 0.000 0.879 472 E CA -0.524 55.836 56.400 -0.067 0.000 0.756 472 E CB 2.198 31.960 29.700 0.103 0.000 1.208 472 E HN 0.688 nan 8.360 nan 0.000 0.428 473 Y N 1.481 121.820 120.300 0.064 0.000 2.499 473 Y HA 0.377 4.944 4.550 0.028 0.000 0.347 473 Y C -0.179 175.733 175.900 0.019 0.000 0.987 473 Y CA -0.976 57.146 58.100 0.036 0.000 1.044 473 Y CB 1.968 40.430 38.460 0.005 0.000 1.245 473 Y HN 0.302 nan 8.280 nan 0.000 0.461 474 K N 3.393 123.900 120.400 0.178 0.000 2.339 474 K HA 0.595 4.931 4.320 0.027 0.000 0.264 474 K C -1.509 175.116 176.600 0.041 0.000 0.986 474 K CA -0.237 56.100 56.287 0.083 0.000 0.866 474 K CB 0.600 33.140 32.500 0.066 0.000 1.103 474 K HN 0.675 nan 8.250 nan 0.000 0.441 475 I N 2.946 123.494 120.570 -0.037 0.000 2.377 475 I HA 0.152 4.338 4.170 0.027 0.000 0.293 475 I C -0.488 175.564 176.117 -0.109 0.000 0.987 475 I CA -0.730 60.477 61.300 -0.156 0.000 1.185 475 I CB 1.639 39.401 38.000 -0.396 0.000 1.341 475 I HN 0.571 nan 8.210 nan 0.000 0.455 476 D N 5.888 126.226 120.400 -0.102 0.000 2.414 476 D HA 0.174 4.830 4.640 0.027 0.000 0.232 476 D C 0.611 176.872 176.300 -0.065 0.000 1.070 476 D CA -0.217 53.750 54.000 -0.056 0.000 0.839 476 D CB 1.292 42.072 40.800 -0.033 0.000 1.079 476 D HN 0.514 nan 8.370 nan 0.000 0.521 477 E N 2.558 122.741 120.200 -0.027 0.000 2.152 477 E HA -0.134 4.232 4.350 0.027 0.000 0.192 477 E C 1.461 178.080 176.600 0.031 0.000 0.983 477 E CA 0.582 56.998 56.400 0.026 0.000 0.818 477 E CB 0.468 30.237 29.700 0.115 0.000 0.758 477 E HN 0.420 nan 8.360 nan 0.000 0.467 478 K N 1.547 121.958 120.400 0.019 0.000 1.985 478 K HA -0.165 4.171 4.320 0.027 0.000 0.210 478 K C 1.922 178.526 176.600 0.006 0.000 1.047 478 K CA 1.443 57.739 56.287 0.015 0.000 0.932 478 K CB 0.126 32.632 32.500 0.011 0.000 0.716 478 K HN -0.118 nan 8.250 nan 0.000 0.439 479 K N -1.077 119.320 120.400 -0.005 0.000 2.217 479 K HA -0.016 4.320 4.320 0.027 0.000 0.202 479 K C 0.839 177.428 176.600 -0.018 0.000 1.051 479 K CA 0.830 57.110 56.287 -0.011 0.000 0.952 479 K CB 0.085 32.575 32.500 -0.016 0.000 0.736 479 K HN 0.544 nan 8.250 nan 0.000 0.453 480 G N 2.343 111.127 108.800 -0.026 0.000 2.160 480 G HA2 -0.253 3.723 3.960 0.027 0.000 0.244 480 G HA3 -0.253 3.723 3.960 0.027 0.000 0.244 480 G C 0.079 174.941 174.900 -0.064 0.000 1.022 480 G CA 0.559 45.638 45.100 -0.037 0.000 0.741 480 G HN 0.415 nan 8.290 nan 0.000 0.508 481 T N -3.111 111.397 114.554 -0.077 0.000 2.918 481 T HA 0.765 5.131 4.350 0.027 0.000 0.286 481 T C -0.278 174.363 174.700 -0.098 0.000 1.026 481 T CA -0.396 61.657 62.100 -0.078 0.000 1.031 481 T CB 2.963 71.799 68.868 -0.054 0.000 1.046 481 T HN 1.426 nan 8.240 nan 0.000 0.479 482 V N 1.927 121.799 119.914 -0.069 0.000 2.588 482 V HA 0.623 4.759 4.120 0.027 0.000 0.304 482 V C -1.135 175.052 176.094 0.155 0.000 1.042 482 V CA -0.667 61.639 62.300 0.009 0.000 0.877 482 V CB 1.691 33.522 31.823 0.013 0.000 0.996 482 V HN 1.135 nan 8.190 nan 0.000 0.425 483 Q N 4.695 124.647 119.800 0.253 0.000 2.325 483 Q HA 0.427 4.784 4.340 0.027 0.000 0.270 483 Q C -0.721 175.518 176.000 0.399 0.000 1.020 483 Q CA -0.543 55.447 55.803 0.312 0.000 0.785 483 Q CB 1.786 30.613 28.738 0.149 0.000 1.259 483 Q HN 0.857 nan 8.270 nan 0.000 0.452 484 Q N 2.975 123.041 119.800 0.443 0.000 2.281 484 Q HA 0.133 4.490 4.340 0.027 0.000 0.267 484 Q C 0.273 176.274 176.000 0.001 0.000 1.053 484 Q CA -0.010 55.775 55.803 -0.031 0.000 0.905 484 Q CB 0.753 29.325 28.738 -0.276 0.000 1.195 484 Q HN 0.682 nan 8.270 nan 0.000 0.398 485 V N 1.968 121.872 119.914 -0.017 0.000 3.528 485 V HA 0.458 4.594 4.120 0.027 0.000 0.294 485 V C -0.464 175.734 176.094 0.173 0.000 1.404 485 V CA -0.429 61.919 62.300 0.080 0.000 1.065 485 V CB -0.376 31.513 31.823 0.110 0.000 0.904 485 V HN 0.769 nan 8.190 nan 0.000 0.435 486 W N 1.157 122.369 121.300 -0.146 0.000 3.954 486 W HA 0.552 5.226 4.660 0.024 0.000 0.268 486 W C -1.607 174.830 176.519 -0.137 0.000 1.285 486 W CA -0.220 57.042 57.345 -0.137 0.000 1.240 486 W CB 0.998 30.401 29.460 -0.095 0.000 1.247 486 W HN 0.380 nan 8.180 nan 0.000 0.553 487 E N 3.566 123.509 120.200 -0.429 0.000 2.412 487 E HA 0.642 5.008 4.350 0.027 0.000 0.279 487 E C -2.280 173.894 176.600 -0.709 0.000 0.984 487 E CA -1.153 55.040 56.400 -0.345 0.000 0.788 487 E CB 3.298 32.857 29.700 -0.235 0.000 1.277 487 E HN 0.387 nan 8.360 nan 0.000 0.455 488 Y N 0.152 120.140 120.300 -0.521 0.000 2.442 488 Y HA 0.518 5.085 4.550 0.028 0.000 0.330 488 Y C 0.264 175.914 175.900 -0.418 0.000 1.100 488 Y CA 0.450 58.206 58.100 -0.574 0.000 1.034 488 Y CB 2.074 40.173 38.460 -0.603 0.000 1.285 488 Y HN 0.901 nan 8.280 nan 0.000 0.440 489 G N 4.712 112.867 108.800 -1.075 0.000 2.336 489 G HA2 -0.274 3.703 3.960 0.027 0.000 0.194 489 G HA3 -0.274 3.703 3.960 0.027 0.000 0.194 489 G C 1.069 175.695 174.900 -0.457 0.000 0.999 489 G CA 0.195 44.732 45.100 -0.939 0.000 0.669 489 G HN 0.770 nan 8.290 nan 0.000 0.482 490 K N 0.918 121.097 120.400 -0.368 0.000 2.113 490 K HA -0.082 4.255 4.320 0.027 0.000 0.208 490 K C 1.558 177.846 176.600 -0.519 0.000 1.047 490 K CA 1.897 57.916 56.287 -0.447 0.000 0.928 490 K CB -0.139 32.020 32.500 -0.568 0.000 0.716 490 K HN 0.443 nan 8.250 nan 0.000 0.446 491 E N -0.236 119.671 120.200 -0.488 0.000 2.403 491 E HA 0.069 4.436 4.350 0.027 0.000 0.188 491 E C 0.836 177.221 176.600 -0.358 0.000 1.056 491 E CA -0.148 56.014 56.400 -0.396 0.000 0.892 491 E CB 0.510 29.988 29.700 -0.370 0.000 1.049 491 E HN 0.220 nan 8.360 nan 0.000 0.465 492 R N -0.170 120.105 120.500 -0.375 0.000 2.365 492 R HA 0.200 4.556 4.340 0.027 0.000 0.223 492 R C 0.900 177.165 176.300 -0.058 0.000 0.899 492 R CA 0.389 56.305 56.100 -0.306 0.000 1.059 492 R CB 0.767 30.679 30.300 -0.646 0.000 1.086 492 R HN 0.211 nan 8.270 nan 0.000 0.522 493 G N 1.270 110.069 108.800 -0.002 0.000 2.598 493 G HA2 -0.425 3.552 3.960 0.027 0.000 0.244 493 G HA3 -0.425 3.552 3.960 0.027 0.000 0.244 493 G C 0.271 175.330 174.900 0.265 0.000 1.302 493 G CA 0.375 45.544 45.100 0.114 0.000 0.903 493 G HN 0.404 nan 8.290 nan 0.000 0.575 494 Y N 0.950 121.341 120.300 0.152 0.000 2.403 494 Y HA 0.019 4.586 4.550 0.027 0.000 0.291 494 Y C 2.180 178.279 175.900 0.331 0.000 1.143 494 Y CA 2.310 60.547 58.100 0.229 0.000 1.257 494 Y CB 0.081 38.630 38.460 0.149 0.000 0.984 494 Y HN 0.370 nan 8.280 nan 0.000 0.550 495 D N -0.520 120.041 120.400 0.268 0.000 2.349 495 D HA -0.051 4.605 4.640 0.027 0.000 0.224 495 D C 0.442 176.838 176.300 0.160 0.000 1.029 495 D CA 0.654 54.761 54.000 0.179 0.000 0.879 495 D CB -0.177 40.757 40.800 0.223 0.000 0.906 495 D HN 0.447 nan 8.370 nan 0.000 0.528 496 F N -0.061 119.904 119.950 0.025 0.000 2.772 496 F HA 0.172 4.715 4.527 0.028 0.000 0.316 496 F C -0.596 175.270 175.800 0.110 0.000 1.114 496 F CA -0.728 57.287 58.000 0.025 0.000 1.191 496 F CB 0.297 39.291 39.000 -0.010 0.000 1.065 496 F HN -0.252 nan 8.300 nan 0.000 0.534 497 Y N 1.396 121.712 120.300 0.027 0.000 2.425 497 Y HA 0.500 5.066 4.550 0.027 0.000 0.347 497 Y C -0.292 175.583 175.900 -0.041 0.000 0.976 497 Y CA -0.843 57.273 58.100 0.026 0.000 1.190 497 Y CB 0.699 39.208 38.460 0.082 0.000 1.136 497 Y HN -0.101 nan 8.280 nan 0.000 0.517 498 S N 9.703 125.156 115.700 -0.412 0.000 2.474 498 S HA 0.231 4.717 4.470 0.027 0.000 0.320 498 S C -1.814 172.421 174.600 -0.609 0.000 1.067 498 S CA -1.243 56.681 58.200 -0.461 0.000 1.127 498 S CB 1.068 64.127 63.200 -0.236 0.000 0.971 498 S HN 0.610 nan 8.310 nan 0.000 0.472 499 P HA -0.024 nan 4.420 nan 0.000 0.218 499 P C 0.399 177.629 177.300 -0.117 0.000 1.149 499 P CA 0.999 63.842 63.100 -0.429 0.000 0.817 499 P CB -0.145 31.468 31.700 -0.146 0.000 0.785 500 I N -7.247 113.238 120.570 -0.142 0.000 3.343 500 I HA 0.606 4.793 4.170 0.027 0.000 0.315 500 I C 0.291 176.350 176.117 -0.097 0.000 1.153 500 I CA -0.767 60.504 61.300 -0.048 0.000 0.952 500 I CB 1.428 39.436 38.000 0.014 0.000 1.287 500 I HN 0.032 nan 8.210 nan 0.000 0.472 501 T N 0.529 115.084 114.554 0.001 0.000 1.611 501 T HA -0.198 4.169 4.350 0.027 0.000 0.771 501 T C 0.309 174.790 174.700 -0.365 0.000 0.998 501 T CA 0.651 62.737 62.100 -0.024 0.000 4.060 501 T CB -2.148 66.793 68.868 0.121 0.000 2.308 501 T HN 2.660 nan 8.240 nan 0.000 0.396 502 S N -0.795 114.590 115.700 -0.525 0.000 3.900 502 S HA 0.277 4.764 4.470 0.027 0.000 0.700 502 S C -0.656 173.444 174.600 -0.835 0.000 1.109 502 S CA -0.134 57.534 58.200 -0.888 0.000 1.200 502 S CB -1.078 60.985 63.200 -1.895 0.000 0.475 502 S HN 2.095 nan 8.310 nan 0.000 0.721 503 I N 1.501 121.609 120.570 -0.770 0.000 2.828 503 I HA 0.734 4.921 4.170 0.027 0.000 0.295 503 I C -1.544 174.396 176.117 -0.295 0.000 1.459 503 I CA -0.983 60.043 61.300 -0.456 0.000 1.015 503 I CB 1.790 39.611 38.000 -0.298 0.000 1.345 503 I HN 1.002 nan 8.210 nan 0.000 0.449 504 I N 2.734 123.155 120.570 -0.248 0.000 3.042 504 I HA 0.754 4.940 4.170 0.027 0.000 0.310 504 I C -1.302 174.817 176.117 0.004 0.000 1.117 504 I CA -0.482 60.672 61.300 -0.243 0.000 1.003 504 I CB 2.359 40.130 38.000 -0.382 0.000 1.228 504 I HN 0.735 nan 8.210 nan 0.000 0.443 505 E N 2.336 122.631 120.200 0.158 0.000 2.397 505 E HA 0.213 4.580 4.350 0.027 0.000 0.293 505 E C -2.150 174.597 176.600 0.245 0.000 0.930 505 E CA -0.663 55.929 56.400 0.320 0.000 0.793 505 E CB 2.001 31.983 29.700 0.470 0.000 1.259 505 E HN 0.665 nan 8.360 nan 0.000 0.406 506 Y N 3.732 124.082 120.300 0.084 0.000 2.442 506 Y HA 0.117 4.683 4.550 0.027 0.000 0.330 506 Y C -0.518 175.391 175.900 0.015 0.000 1.129 506 Y CA 0.237 58.333 58.100 -0.006 0.000 1.365 506 Y CB 0.757 39.146 38.460 -0.117 0.000 1.233 506 Y HN 0.361 nan 8.280 nan 0.000 0.529 507 Q N 6.174 125.495 119.800 -0.798 0.000 2.400 507 Q HA 0.389 4.745 4.340 0.027 0.000 0.255 507 Q C 0.508 175.944 176.000 -0.940 0.000 1.008 507 Q CA 0.110 55.533 55.803 -0.633 0.000 0.841 507 Q CB 1.545 30.137 28.738 -0.245 0.000 1.220 507 Q HN 0.935 nan 8.270 nan 0.000 0.474 508 A N 3.159 125.592 122.820 -0.644 0.000 2.014 508 A HA -0.165 4.171 4.320 0.027 0.000 0.218 508 A C 1.481 178.969 177.584 -0.159 0.000 1.163 508 A CA 1.426 53.288 52.037 -0.291 0.000 0.652 508 A CB -0.053 18.941 19.000 -0.009 0.000 0.808 508 A HN 0.687 nan 8.150 nan 0.000 0.449 509 D N 0.003 120.303 120.400 -0.166 0.000 2.149 509 D HA -0.200 4.456 4.640 0.027 0.000 0.198 509 D C 1.445 177.683 176.300 -0.104 0.000 0.990 509 D CA 1.409 55.337 54.000 -0.120 0.000 0.839 509 D CB -0.363 40.357 40.800 -0.133 0.000 0.948 509 D HN 0.499 nan 8.370 nan 0.000 0.460 510 R N -1.139 119.300 120.500 -0.102 0.000 2.572 510 R HA 0.142 4.498 4.340 0.027 0.000 0.370 510 R C -0.279 176.064 176.300 0.070 0.000 1.005 510 R CA -0.271 55.810 56.100 -0.032 0.000 1.146 510 R CB -0.035 30.199 30.300 -0.110 0.000 1.390 510 R HN -0.068 nan 8.270 nan 0.000 0.553 511 N N 2.071 120.763 118.700 -0.013 0.000 2.714 511 N HA -0.156 4.601 4.740 0.027 0.000 0.253 511 N C -1.179 174.426 175.510 0.159 0.000 1.024 511 N CA 1.296 54.389 53.050 0.072 0.000 0.726 511 N CB -0.612 37.983 38.487 0.180 0.000 0.908 511 N HN 0.457 nan 8.380 nan 0.000 0.542 512 T N -2.599 111.965 114.554 0.017 0.000 2.924 512 T HA 0.634 5.001 4.350 0.027 0.000 0.291 512 T C 0.154 174.897 174.700 0.072 0.000 1.045 512 T CA -1.035 61.151 62.100 0.143 0.000 1.015 512 T CB 1.694 70.701 68.868 0.230 0.000 1.103 512 T HN 0.150 nan 8.240 nan 0.000 0.496 513 M N 3.347 123.054 119.600 0.178 0.000 2.063 513 M HA 0.517 5.013 4.480 0.027 0.000 0.348 513 M C -1.048 175.396 176.300 0.239 0.000 1.180 513 M CA -1.695 53.707 55.300 0.169 0.000 1.059 513 M CB -0.349 32.321 32.600 0.117 0.000 1.544 513 M HN 0.673 nan 8.290 nan 0.000 0.447 514 F N 4.101 124.096 119.950 0.075 0.000 2.429 514 F HA 0.689 5.231 4.527 0.026 0.000 0.348 514 F C 0.301 176.096 175.800 -0.008 0.000 1.109 514 F CA 0.073 58.130 58.000 0.096 0.000 1.232 514 F CB 0.600 39.670 39.000 0.117 0.000 1.157 514 F HN 0.599 nan 8.300 nan 0.000 0.564 515 G N 4.560 112.775 108.800 -0.975 0.000 2.733 515 G HA2 0.510 4.487 3.960 0.027 0.000 0.297 515 G HA3 0.510 4.487 3.960 0.027 0.000 0.297 515 G C -2.485 171.966 174.900 -0.749 0.000 1.422 515 G CA -0.648 43.922 45.100 -0.885 0.000 0.942 515 G HN 0.652 nan 8.290 nan 0.000 0.510 516 F N 1.912 121.471 119.950 -0.650 0.000 2.612 516 F HA 0.649 5.192 4.527 0.026 0.000 0.332 516 F C 0.248 175.822 175.800 -0.377 0.000 1.167 516 F CA -0.844 56.892 58.000 -0.440 0.000 0.970 516 F CB 1.854 40.624 39.000 -0.382 0.000 1.234 516 F HN 0.680 nan 8.300 nan 0.000 0.453 517 G N 2.799 111.161 108.800 -0.731 0.000 2.327 517 G HA2 0.434 4.410 3.960 0.027 0.000 0.302 517 G HA3 0.434 4.410 3.960 0.027 0.000 0.302 517 G C 0.609 174.922 174.900 -0.977 0.000 1.113 517 G CA -0.210 44.485 45.100 -0.676 0.000 0.921 517 G HN 1.021 nan 8.290 nan 0.000 0.425 518 G N 0.510 108.855 108.800 -0.758 0.000 2.986 518 G HA2 0.227 4.203 3.960 0.027 0.000 0.213 518 G HA3 0.227 4.203 3.960 0.027 0.000 0.213 518 G C 1.009 175.807 174.900 -0.170 0.000 1.156 518 G CA 0.698 45.504 45.100 -0.489 0.000 0.763 518 G HN 0.960 nan 8.290 nan 0.000 0.547 519 S N -0.292 115.252 115.700 -0.260 0.000 3.021 519 S HA 0.360 4.846 4.470 0.027 0.000 0.252 519 S C 0.181 174.624 174.600 -0.262 0.000 0.996 519 S CA -0.541 57.527 58.200 -0.220 0.000 1.084 519 S CB -0.217 62.834 63.200 -0.250 0.000 1.021 519 S HN 0.096 nan 8.310 nan 0.000 0.566 520 I N 3.348 123.765 120.570 -0.254 0.000 2.741 520 I HA 0.047 4.233 4.170 0.027 0.000 0.288 520 I C 1.122 177.171 176.117 -0.113 0.000 1.192 520 I CA 0.731 61.891 61.300 -0.233 0.000 1.426 520 I CB -0.421 37.405 38.000 -0.290 0.000 1.367 520 I HN 0.596 nan 8.210 nan 0.000 0.563 521 H N 2.776 121.683 119.070 -0.271 0.000 3.022 521 H HA -0.181 4.392 4.556 0.028 0.000 0.258 521 H C 1.332 176.598 175.328 -0.104 0.000 1.212 521 H CA 0.131 56.098 56.048 -0.136 0.000 1.126 521 H CB -0.774 28.966 29.762 -0.037 0.000 1.267 521 H HN 0.603 nan 8.280 nan 0.000 0.345 522 L N 0.125 121.242 121.223 -0.178 0.000 2.081 522 L HA -0.176 4.180 4.340 0.027 0.000 0.212 522 L C 1.716 178.425 176.870 -0.269 0.000 1.080 522 L CA 2.085 56.719 54.840 -0.344 0.000 0.754 522 L CB -0.430 41.230 42.059 -0.665 0.000 0.893 522 L HN 0.255 nan 8.230 nan 0.000 0.433 523 F N -1.158 118.873 119.950 0.136 0.000 2.797 523 F HA 0.149 4.693 4.527 0.027 0.000 0.302 523 F C 0.859 176.731 175.800 0.120 0.000 1.130 523 F CA -0.588 57.493 58.000 0.135 0.000 1.387 523 F CB -0.789 38.310 39.000 0.166 0.000 1.107 523 F HN 0.045 nan 8.300 nan 0.000 0.577 524 D N 1.411 121.958 120.400 0.245 0.000 2.416 524 D HA 0.075 4.732 4.640 0.027 0.000 0.240 524 D C -0.127 176.257 176.300 0.139 0.000 1.250 524 D CA 0.149 54.252 54.000 0.171 0.000 0.967 524 D CB 0.351 41.227 40.800 0.128 0.000 1.059 524 D HN -0.192 nan 8.370 nan 0.000 0.512 525 V N 3.735 123.729 119.914 0.132 0.000 2.539 525 V HA 0.301 4.438 4.120 0.027 0.000 0.300 525 V C 1.778 177.924 176.094 0.086 0.000 1.019 525 V CA 1.197 63.562 62.300 0.107 0.000 1.160 525 V CB 0.449 32.326 31.823 0.089 0.000 0.901 525 V HN 0.889 nan 8.190 nan 0.000 0.481 526 G N 3.496 112.347 108.800 0.084 0.000 2.179 526 G HA2 -0.150 3.826 3.960 0.027 0.000 0.220 526 G HA3 -0.150 3.826 3.960 0.027 0.000 0.220 526 G C 0.028 174.972 174.900 0.073 0.000 0.990 526 G CA -0.288 44.855 45.100 0.071 0.000 0.646 526 G HN 0.583 nan 8.290 nan 0.000 0.517 527 Q N 0.567 120.419 119.800 0.086 0.000 2.266 527 Q HA 0.542 4.899 4.340 0.027 0.000 0.261 527 Q C -2.564 173.485 176.000 0.081 0.000 0.985 527 Q CA -2.131 53.726 55.803 0.091 0.000 0.873 527 Q CB 1.705 30.517 28.738 0.124 0.000 1.306 527 Q HN 0.184 nan 8.270 nan 0.000 0.447 528 P HA 0.032 nan 4.420 nan 0.000 0.267 528 P C -0.473 176.860 177.300 0.055 0.000 1.200 528 P CA 0.214 63.342 63.100 0.046 0.000 0.772 528 P CB 0.378 32.106 31.700 0.047 0.000 0.855 529 T N 1.380 115.946 114.554 0.019 0.000 2.913 529 T HA 0.323 4.689 4.350 0.027 0.000 0.287 529 T C 0.044 174.812 174.700 0.113 0.000 1.008 529 T CA -0.356 61.754 62.100 0.016 0.000 1.067 529 T CB 0.577 69.391 68.868 -0.091 0.000 0.996 529 T HN 0.038 nan 8.240 nan 0.000 0.513 530 V N 1.894 121.832 119.914 0.041 0.000 2.417 530 V HA 0.659 4.796 4.120 0.027 0.000 0.291 530 V C 0.618 176.650 176.094 -0.103 0.000 1.024 530 V CA -0.725 61.560 62.300 -0.025 0.000 0.861 530 V CB 1.602 33.311 31.823 -0.190 0.000 0.985 530 V HN 1.053 nan 8.190 nan 0.000 0.436 531 G N 3.665 112.297 108.800 -0.278 0.000 2.437 531 G HA2 0.527 4.503 3.960 0.027 0.000 0.315 531 G HA3 0.527 4.503 3.960 0.027 0.000 0.315 531 G C -0.661 173.966 174.900 -0.456 0.000 1.210 531 G CA -0.531 44.179 45.100 -0.651 0.000 0.943 531 G HN 0.610 nan 8.290 nan 0.000 0.471 532 K N 3.881 123.933 120.400 -0.580 0.000 2.316 532 K HA 0.409 4.745 4.320 0.027 0.000 0.267 532 K C -0.375 176.139 176.600 -0.144 0.000 1.025 532 K CA -0.644 55.492 56.287 -0.252 0.000 0.896 532 K CB 0.749 33.149 32.500 -0.165 0.000 1.124 532 K HN 0.359 nan 8.250 nan 0.000 0.451 533 L N 3.973 125.216 121.223 0.034 0.000 2.319 533 L HA 0.278 4.634 4.340 0.027 0.000 0.280 533 L C -0.298 176.560 176.870 -0.020 0.000 1.099 533 L CA -0.254 54.595 54.840 0.014 0.000 0.828 533 L CB 0.805 42.776 42.059 -0.147 0.000 1.150 533 L HN 0.676 nan 8.230 nan 0.000 0.442 534 N N 1.877 120.577 118.700 0.001 0.000 2.260 534 N HA 0.369 5.126 4.740 0.027 0.000 0.293 534 N C -1.468 174.144 175.510 0.170 0.000 1.058 534 N CA -0.758 52.357 53.050 0.108 0.000 0.824 534 N CB 2.078 40.729 38.487 0.273 0.000 1.551 534 N HN 0.523 nan 8.380 nan 0.000 0.475 535 E N 1.982 122.283 120.200 0.169 0.000 2.176 535 E HA 0.426 4.792 4.350 0.027 0.000 0.267 535 E C -0.783 175.840 176.600 0.039 0.000 0.893 535 E CA -0.687 55.829 56.400 0.193 0.000 0.761 535 E CB 1.859 31.706 29.700 0.245 0.000 1.133 535 E HN 0.285 nan 8.360 nan 0.000 0.409 536 I N 2.399 123.019 120.570 0.082 0.000 2.406 536 I HA 0.125 4.312 4.170 0.027 0.000 0.290 536 I C 0.185 176.369 176.117 0.111 0.000 0.999 536 I CA -0.795 60.492 61.300 -0.023 0.000 1.124 536 I CB 1.421 39.303 38.000 -0.197 0.000 1.289 536 I HN 0.556 nan 8.210 nan 0.000 0.441 537 D N 4.553 125.002 120.400 0.082 0.000 2.434 537 D HA -0.146 4.511 4.640 0.027 0.000 0.252 537 D C 0.707 177.193 176.300 0.311 0.000 1.185 537 D CA 0.343 54.451 54.000 0.180 0.000 0.886 537 D CB 0.849 41.726 40.800 0.128 0.000 1.148 537 D HN 0.513 nan 8.370 nan 0.000 0.483 538 Y N 4.817 125.253 120.300 0.227 0.000 2.274 538 Y HA -0.166 4.400 4.550 0.026 0.000 0.290 538 Y C 2.308 178.450 175.900 0.402 0.000 1.145 538 Y CA 1.704 59.965 58.100 0.268 0.000 1.203 538 Y CB 0.230 38.755 38.460 0.107 0.000 0.984 538 Y HN 0.443 nan 8.280 nan 0.000 0.533 539 K N -0.857 119.737 120.400 0.325 0.000 2.044 539 K HA -0.086 4.251 4.320 0.027 0.000 0.204 539 K C 2.076 178.755 176.600 0.132 0.000 1.045 539 K CA 1.675 58.088 56.287 0.210 0.000 0.951 539 K CB -0.263 32.360 32.500 0.204 0.000 0.738 539 K HN 0.368 nan 8.250 nan 0.000 0.443 540 T N -1.708 112.922 114.554 0.126 0.000 3.067 540 T HA 0.121 4.488 4.350 0.027 0.000 0.257 540 T C 0.489 175.219 174.700 0.051 0.000 1.105 540 T CA 0.245 62.389 62.100 0.073 0.000 1.104 540 T CB -0.021 68.887 68.868 0.068 0.000 0.925 540 T HN 0.254 nan 8.240 nan 0.000 0.498 541 K N 0.755 121.208 120.400 0.089 0.000 3.349 541 K HA -0.190 4.146 4.320 0.027 0.000 0.310 541 K C 0.101 176.713 176.600 0.019 0.000 1.267 541 K CA 0.976 57.297 56.287 0.057 0.000 0.920 541 K CB -1.668 30.839 32.500 0.012 0.000 1.240 541 K HN 0.806 nan 8.250 nan 0.000 0.453 542 E N 1.523 121.734 120.200 0.018 0.000 2.360 542 E HA 0.122 4.488 4.350 0.027 0.000 0.269 542 E C -0.278 176.289 176.600 -0.055 0.000 1.022 542 E CA -0.279 56.116 56.400 -0.008 0.000 0.887 542 E CB 0.783 30.484 29.700 0.002 0.000 0.990 542 E HN 0.039 nan 8.360 nan 0.000 0.426 543 V N 6.737 126.614 119.914 -0.062 0.000 2.425 543 V HA -0.044 4.092 4.120 0.027 0.000 0.276 543 V C 1.073 177.088 176.094 -0.132 0.000 1.017 543 V CA 0.206 62.452 62.300 -0.090 0.000 1.062 543 V CB 0.592 32.390 31.823 -0.041 0.000 0.997 543 V HN 0.677 nan 8.190 nan 0.000 0.476 544 K N 3.841 124.095 120.400 -0.243 0.000 2.284 544 K HA 0.235 4.572 4.320 0.027 0.000 0.198 544 K C 0.096 176.463 176.600 -0.388 0.000 1.048 544 K CA 0.630 56.622 56.287 -0.492 0.000 0.987 544 K CB 0.559 32.375 32.500 -1.141 0.000 0.800 544 K HN 0.482 nan 8.250 nan 0.000 0.486 545 V N 1.043 120.841 119.914 -0.194 0.000 2.808 545 V HA 0.336 4.472 4.120 0.027 0.000 0.308 545 V C -1.302 174.797 176.094 0.008 0.000 1.099 545 V CA -0.997 61.287 62.300 -0.027 0.000 0.920 545 V CB 2.615 34.502 31.823 0.107 0.000 1.014 545 V HN 0.135 nan 8.190 nan 0.000 0.425 546 E N 3.882 124.099 120.200 0.029 0.000 2.287 546 E HA 0.730 5.096 4.350 0.027 0.000 0.274 546 E C -1.975 174.650 176.600 0.041 0.000 0.896 546 E CA -0.445 55.977 56.400 0.037 0.000 0.788 546 E CB 1.858 31.587 29.700 0.048 0.000 1.244 546 E HN 0.690 nan 8.360 nan 0.000 0.408 547 I N 3.108 123.694 120.570 0.027 0.000 2.610 547 I HA 0.317 4.503 4.170 0.027 0.000 0.289 547 I C -1.216 174.924 176.117 0.038 0.000 1.163 547 I CA -0.981 60.346 61.300 0.046 0.000 1.044 547 I CB 2.132 40.167 38.000 0.058 0.000 1.251 547 I HN 0.430 nan 8.210 nan 0.000 0.424 548 D N 5.008 125.435 120.400 0.044 0.000 2.168 548 D HA 0.517 5.173 4.640 0.027 0.000 0.246 548 D C -0.616 175.716 176.300 0.054 0.000 1.050 548 D CA -0.152 53.859 54.000 0.018 0.000 0.857 548 D CB 2.712 43.512 40.800 -0.001 0.000 1.169 548 D HN 0.029 nan 8.370 nan 0.000 0.453 549 V N 2.899 122.829 119.914 0.027 0.000 2.459 549 V HA 0.390 4.527 4.120 0.027 0.000 0.295 549 V C -0.426 175.692 176.094 0.040 0.000 1.029 549 V CA -0.797 61.543 62.300 0.066 0.000 0.874 549 V CB 1.501 33.372 31.823 0.080 0.000 0.985 549 V HN 0.306 nan 8.190 nan 0.000 0.438 550 L N 4.248 125.533 121.223 0.103 0.000 2.313 550 L HA 0.524 4.881 4.340 0.027 0.000 0.283 550 L C 0.683 177.627 176.870 0.124 0.000 1.013 550 L CA 0.212 55.121 54.840 0.115 0.000 0.816 550 L CB 1.968 44.066 42.059 0.065 0.000 1.236 550 L HN 0.857 nan 8.230 nan 0.000 0.419 551 S N 0.488 116.267 115.700 0.132 0.000 2.566 551 S HA 0.039 4.526 4.470 0.027 0.000 0.280 551 S C 0.764 175.314 174.600 -0.085 0.000 1.343 551 S CA -0.056 58.122 58.200 -0.037 0.000 1.036 551 S CB 0.465 63.542 63.200 -0.204 0.000 0.866 551 S HN 0.731 nan 8.310 nan 0.000 0.526 552 D N 0.303 120.602 120.400 -0.168 0.000 2.349 552 D HA 0.079 4.736 4.640 0.027 0.000 0.215 552 D C 0.019 176.284 176.300 -0.058 0.000 1.016 552 D CA 0.260 54.193 54.000 -0.113 0.000 0.870 552 D CB 0.063 40.773 40.800 -0.150 0.000 0.917 552 D HN 0.535 nan 8.370 nan 0.000 0.524 553 K N 0.487 120.841 120.400 -0.076 0.000 2.435 553 K HA 0.470 4.806 4.320 0.027 0.000 0.251 553 K C -2.924 173.678 176.600 0.003 0.000 0.954 553 K CA -2.186 54.099 56.287 -0.004 0.000 0.820 553 K CB 2.552 35.081 32.500 0.047 0.000 1.292 553 K HN -0.219 nan 8.250 nan 0.000 0.436 554 P HA 0.051 nan 4.420 nan 0.000 0.269 554 P C -1.076 176.293 177.300 0.114 0.000 1.209 554 P CA 0.053 63.199 63.100 0.076 0.000 0.776 554 P CB 0.135 31.888 31.700 0.089 0.000 0.876 555 N N -0.478 118.266 118.700 0.072 0.000 2.714 555 N HA -0.242 4.514 4.740 0.027 0.000 0.253 555 N C -0.422 175.175 175.510 0.145 0.000 1.024 555 N CA 0.521 53.625 53.050 0.090 0.000 0.726 555 N CB -1.330 37.236 38.487 0.132 0.000 0.908 555 N HN 0.549 nan 8.380 nan 0.000 0.542 556 Q N 0.765 120.525 119.800 -0.067 0.000 2.397 556 Q HA 0.285 4.641 4.340 0.027 0.000 0.260 556 Q C -0.583 175.186 176.000 -0.385 0.000 1.002 556 Q CA -0.415 55.176 55.803 -0.354 0.000 0.716 556 Q CB 1.222 29.563 28.738 -0.662 0.000 1.258 556 Q HN 0.287 nan 8.270 nan 0.000 0.477 557 T N 2.058 116.467 114.554 -0.241 0.000 2.802 557 T HA 0.152 4.519 4.350 0.027 0.000 0.305 557 T C -0.267 174.279 174.700 -0.257 0.000 1.053 557 T CA 0.024 61.996 62.100 -0.214 0.000 1.058 557 T CB 0.358 69.202 68.868 -0.040 0.000 0.988 557 T HN 0.517 nan 8.240 nan 0.000 0.539 558 H N 1.489 120.624 119.070 0.108 0.000 2.595 558 H HA 0.277 4.850 4.556 0.028 0.000 0.346 558 H C -0.114 175.419 175.328 0.341 0.000 1.181 558 H CA -0.511 55.690 56.048 0.256 0.000 1.242 558 H CB 1.194 31.160 29.762 0.339 0.000 1.652 558 H HN 0.718 nan 8.280 nan 0.000 0.548 559 Y N 0.900 121.447 120.300 0.411 0.000 2.347 559 Y HA 0.272 4.839 4.550 0.028 0.000 0.274 559 Y C 0.388 176.445 175.900 0.261 0.000 1.124 559 Y CA 0.616 58.882 58.100 0.276 0.000 1.208 559 Y CB 0.721 39.352 38.460 0.285 0.000 1.142 559 Y HN 0.432 nan 8.280 nan 0.000 0.506 560 R N -0.765 119.716 120.500 -0.032 0.000 2.831 560 R HA 0.730 5.086 4.340 0.027 0.000 0.266 560 R C -1.706 174.316 176.300 -0.462 0.000 1.051 560 R CA -0.656 55.310 56.100 -0.222 0.000 0.943 560 R CB 1.979 32.101 30.300 -0.297 0.000 1.228 560 R HN 0.248 nan 8.270 nan 0.000 0.467 561 A N 0.921 123.484 122.820 -0.428 0.000 2.587 561 A HA 0.764 5.100 4.320 0.027 0.000 0.293 561 A C -1.924 175.722 177.584 0.104 0.000 1.087 561 A CA -0.531 51.280 52.037 -0.377 0.000 0.692 561 A CB 1.474 19.999 19.000 -0.791 0.000 1.291 561 A HN 0.298 nan 8.150 nan 0.000 0.407 562 L N 0.429 121.677 121.223 0.041 0.000 2.401 562 L HA 0.548 4.904 4.340 0.027 0.000 0.266 562 L C -0.456 176.274 176.870 -0.233 0.000 0.991 562 L CA -0.194 54.641 54.840 -0.008 0.000 0.818 562 L CB 1.913 43.969 42.059 -0.005 0.000 1.321 562 L HN 0.707 nan 8.230 nan 0.000 0.413 563 L N 4.212 125.118 121.223 -0.528 0.000 2.283 563 L HA 0.573 4.929 4.340 0.027 0.000 0.287 563 L C -0.446 176.217 176.870 -0.346 0.000 1.073 563 L CA -0.650 53.851 54.840 -0.565 0.000 0.822 563 L CB 0.739 42.355 42.059 -0.738 0.000 1.186 563 L HN 0.560 nan 8.230 nan 0.000 0.436 564 V N 2.803 122.523 119.914 -0.324 0.000 2.630 564 V HA 0.631 4.767 4.120 0.027 0.000 0.305 564 V C -0.329 175.601 176.094 -0.274 0.000 1.046 564 V CA -0.817 61.334 62.300 -0.248 0.000 0.934 564 V CB 1.725 33.398 31.823 -0.250 0.000 1.003 564 V HN 0.765 nan 8.190 nan 0.000 0.451 565 R N 3.418 123.759 120.500 -0.265 0.000 2.422 565 R HA 0.401 4.757 4.340 0.027 0.000 0.307 565 R C -2.334 173.781 176.300 -0.309 0.000 1.004 565 R CA -1.665 54.285 56.100 -0.250 0.000 0.882 565 R CB 1.805 31.979 30.300 -0.209 0.000 1.164 565 R HN 0.469 nan 8.270 nan 0.000 0.489 566 P HA -0.278 nan 4.420 nan 0.000 0.217 566 P C 1.013 178.158 177.300 -0.258 0.000 1.148 566 P CA 1.291 64.149 63.100 -0.404 0.000 0.834 566 P CB 0.303 31.959 31.700 -0.074 0.000 0.783 567 Q N -0.642 119.092 119.800 -0.109 0.000 2.436 567 Q HA -0.109 4.247 4.340 0.027 0.000 0.209 567 Q C 1.412 177.351 176.000 -0.102 0.000 0.965 567 Q CA 1.221 57.008 55.803 -0.026 0.000 0.910 567 Q CB -0.686 28.046 28.738 -0.010 0.000 0.980 567 Q HN 0.454 nan 8.270 nan 0.000 0.491 568 Q N -0.437 119.234 119.800 -0.216 0.000 2.352 568 Q HA 0.264 4.621 4.340 0.027 0.000 0.212 568 Q C 1.871 177.648 176.000 -0.372 0.000 0.888 568 Q CA -0.053 55.600 55.803 -0.250 0.000 0.934 568 Q CB 0.263 28.844 28.738 -0.261 0.000 1.093 568 Q HN 0.322 nan 8.270 nan 0.000 0.523 569 M N -0.134 119.117 119.600 -0.582 0.000 2.296 569 M HA -0.024 4.473 4.480 0.027 0.000 0.265 569 M C -0.350 175.329 176.300 -1.035 0.000 1.064 569 M CA 1.244 55.945 55.300 -0.998 0.000 1.109 569 M CB 0.449 32.050 32.600 -1.665 0.000 1.396 569 M HN 0.037 nan 8.290 nan 0.000 0.430 570 F N 1.095 120.968 119.950 -0.128 0.000 2.686 570 F HA 0.304 4.847 4.527 0.027 0.000 0.365 570 F C 0.356 176.161 175.800 0.008 0.000 1.196 570 F CA -1.629 56.368 58.000 -0.005 0.000 1.198 570 F CB 0.129 39.161 39.000 0.054 0.000 1.454 570 F HN -0.077 nan 8.300 nan 0.000 0.539 571 K N 0.000 120.450 120.400 0.083 0.000 2.780 571 K HA 0.000 4.336 4.320 0.027 0.000 0.191 571 K CA 0.000 56.309 56.287 0.037 0.000 0.838 571 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 571 K HN 0.000 nan 8.250 nan 0.000 0.543