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 3cbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFARD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEYIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFIISMIRA LDEVMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTQMLNG KDPETGEPLD DATA SEQUENCE DGNISYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKV AEEATRVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DEVMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.649 174.700 -0.085 0.000 1.109 1 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 1 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 2 I N 2.681 123.204 120.570 -0.079 0.000 2.775 2 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 2 I C 0.205 176.254 176.117 -0.113 0.000 1.203 2 I CA 0.551 61.787 61.300 -0.107 0.000 1.433 2 I CB 0.102 38.066 38.000 -0.060 0.000 1.354 2 I HN 0.014 nan 8.210 nan 0.000 0.579 3 K N 4.977 125.265 120.400 -0.188 0.000 2.541 3 K HA 0.313 4.633 4.320 -0.000 0.000 0.250 3 K C -0.843 175.719 176.600 -0.063 0.000 0.950 3 K CA -0.646 55.562 56.287 -0.132 0.000 0.805 3 K CB 1.277 33.658 32.500 -0.198 0.000 1.166 3 K HN 0.589 nan 8.250 nan 0.000 0.430 4 E N 3.745 123.981 120.200 0.060 0.000 2.313 4 E HA 0.070 4.420 4.350 -0.000 0.000 0.272 4 E C -0.466 176.289 176.600 0.258 0.000 1.038 4 E CA -0.387 56.105 56.400 0.152 0.000 0.863 4 E CB 1.182 30.942 29.700 0.100 0.000 1.060 4 E HN 0.613 nan 8.360 nan 0.000 0.402 5 M N 4.788 124.570 119.600 0.304 0.000 2.246 5 M HA 0.135 4.615 4.480 -0.000 0.000 0.350 5 M C -2.213 174.178 176.300 0.151 0.000 1.406 5 M CA -1.021 54.406 55.300 0.213 0.000 1.089 5 M CB 0.531 33.194 32.600 0.105 0.000 1.782 5 M HN 0.133 nan 8.290 nan 0.000 0.457 6 P HA 0.304 nan 4.420 nan 0.000 0.277 6 P C -1.964 175.435 177.300 0.164 0.000 1.271 6 P CA -0.386 62.792 63.100 0.132 0.000 0.795 6 P CB 0.668 32.439 31.700 0.117 0.000 1.101 7 Q N -1.648 118.227 119.800 0.126 0.000 2.594 7 Q HA 0.568 4.907 4.340 -0.000 0.000 0.278 7 Q C -3.111 172.923 176.000 0.057 0.000 0.961 7 Q CA -1.814 54.076 55.803 0.145 0.000 0.844 7 Q CB 0.340 29.172 28.738 0.155 0.000 1.475 7 Q HN 0.066 nan 8.270 nan 0.000 0.389 8 P HA 0.091 nan 4.420 nan 0.000 0.272 8 P C -1.117 176.201 177.300 0.029 0.000 1.230 8 P CA -0.367 62.718 63.100 -0.025 0.000 0.788 8 P CB 0.428 32.087 31.700 -0.069 0.000 0.949 9 K N 0.316 120.754 120.400 0.064 0.000 2.502 9 K HA -0.132 4.188 4.320 -0.000 0.000 0.268 9 K C 1.473 178.225 176.600 0.253 0.000 1.025 9 K CA 0.682 57.090 56.287 0.203 0.000 1.139 9 K CB -0.231 32.510 32.500 0.403 0.000 0.810 9 K HN 0.486 nan 8.250 nan 0.000 0.483 10 T N 2.799 117.490 114.554 0.228 0.000 2.643 10 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 10 T C 0.151 175.029 174.700 0.297 0.000 1.045 10 T CA 1.086 63.290 62.100 0.173 0.000 1.155 10 T CB -0.309 68.611 68.868 0.087 0.000 0.863 10 T HN 0.554 nan 8.240 nan 0.000 0.420 11 F N 1.134 121.070 119.950 -0.023 0.000 2.807 11 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 11 F C 1.233 177.021 175.800 -0.020 0.000 1.024 11 F CA 1.062 59.051 58.000 -0.019 0.000 1.008 11 F CB -1.882 37.107 39.000 -0.019 0.000 1.142 11 F HN 0.708 nan 8.300 nan 0.000 0.829 12 G N 0.972 109.807 108.800 0.057 0.000 2.574 12 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 12 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 12 G C 0.863 175.790 174.900 0.046 0.000 1.300 12 G CA 0.706 45.827 45.100 0.036 0.000 0.944 12 G HN 0.524 nan 8.290 nan 0.000 0.551 13 E N 0.019 120.240 120.200 0.034 0.000 2.204 13 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 13 E C 2.579 179.197 176.600 0.030 0.000 0.989 13 E CA 1.005 57.421 56.400 0.027 0.000 0.824 13 E CB -0.150 29.563 29.700 0.022 0.000 0.756 13 E HN 0.469 nan 8.360 nan 0.000 0.477 14 L N 0.604 121.856 121.223 0.048 0.000 2.447 14 L HA -0.178 4.162 4.340 -0.000 0.000 0.225 14 L C 0.299 177.175 176.870 0.009 0.000 1.148 14 L CA 0.496 55.363 54.840 0.045 0.000 0.808 14 L CB -0.663 41.441 42.059 0.076 0.000 0.928 14 L HN 0.111 nan 8.230 nan 0.000 0.448 15 K N -1.264 119.139 120.400 0.005 0.000 1.667 15 K HA -0.282 4.038 4.320 -0.000 0.000 0.669 15 K C 0.491 177.026 176.600 -0.109 0.000 1.959 15 K CA 1.447 57.697 56.287 -0.062 0.000 0.980 15 K CB -1.280 31.139 32.500 -0.135 0.000 1.773 15 K HN 0.031 nan 8.250 nan 0.000 0.520 16 N N 1.051 119.571 118.700 -0.300 0.000 2.515 16 N HA -0.003 4.737 4.740 -0.000 0.000 0.185 16 N C 1.496 176.816 175.510 -0.316 0.000 1.109 16 N CA 0.618 53.443 53.050 -0.375 0.000 0.903 16 N CB -0.062 38.038 38.487 -0.645 0.000 0.969 16 N HN 0.356 nan 8.380 nan 0.000 0.450 17 L N 1.954 123.030 121.223 -0.245 0.000 2.085 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.218 17 L C -0.851 176.013 176.870 -0.010 0.000 1.080 17 L CA 2.047 56.876 54.840 -0.018 0.000 0.776 17 L CB -1.109 40.957 42.059 0.012 0.000 0.891 17 L HN 0.222 nan 8.230 nan 0.000 0.437 18 P HA -0.148 nan 4.420 nan 0.000 0.226 18 P C 1.878 179.006 177.300 -0.285 0.000 1.153 18 P CA 0.827 63.810 63.100 -0.195 0.000 0.777 18 P CB -0.105 31.441 31.700 -0.256 0.000 0.794 19 L N -1.141 119.901 121.223 -0.303 0.000 2.261 19 L HA -0.090 4.250 4.340 -0.000 0.000 0.216 19 L C 2.373 179.188 176.870 -0.091 0.000 1.114 19 L CA 1.403 56.108 54.840 -0.225 0.000 0.777 19 L CB -1.365 40.628 42.059 -0.110 0.000 0.910 19 L HN 0.035 nan 8.230 nan 0.000 0.440 20 L N -1.100 120.113 121.223 -0.016 0.000 2.157 20 L HA 0.029 4.368 4.340 -0.000 0.000 0.201 20 L C 1.091 177.947 176.870 -0.024 0.000 1.221 20 L CA 0.195 55.029 54.840 -0.010 0.000 0.915 20 L CB -0.632 41.452 42.059 0.043 0.000 1.013 20 L HN 0.239 nan 8.230 nan 0.000 0.522 21 N N 0.457 119.156 118.700 -0.002 0.000 2.650 21 N HA -0.197 4.543 4.740 -0.000 0.000 0.272 21 N C -0.577 174.926 175.510 -0.012 0.000 1.058 21 N CA 0.479 53.528 53.050 -0.002 0.000 0.765 21 N CB -0.178 38.305 38.487 -0.007 0.000 0.902 21 N HN 0.498 nan 8.380 nan 0.000 0.551 22 T N -0.282 114.264 114.554 -0.013 0.000 2.770 22 T HA 0.184 4.534 4.350 -0.000 0.000 0.323 22 T C -0.637 174.049 174.700 -0.022 0.000 1.683 22 T CA -0.072 62.016 62.100 -0.021 0.000 1.024 22 T CB 0.851 69.701 68.868 -0.030 0.000 1.557 22 T HN 0.255 nan 8.240 nan 0.000 0.494 23 D N 1.193 121.577 120.400 -0.027 0.000 2.328 23 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 23 D C 0.373 176.653 176.300 -0.033 0.000 1.072 23 D CA 0.046 54.029 54.000 -0.029 0.000 0.850 23 D CB 0.128 40.910 40.800 -0.031 0.000 0.922 23 D HN 0.427 nan 8.370 nan 0.000 0.516 24 K N 0.363 120.742 120.400 -0.036 0.000 3.206 24 K HA 0.212 4.532 4.320 -0.000 0.000 0.180 24 K C -2.170 174.407 176.600 -0.038 0.000 1.088 24 K CA -1.533 54.730 56.287 -0.040 0.000 0.872 24 K CB 1.822 34.291 32.500 -0.051 0.000 0.976 24 K HN -0.090 nan 8.250 nan 0.000 0.564 25 P HA -0.206 nan 4.420 nan 0.000 0.212 25 P C 1.455 178.710 177.300 -0.074 0.000 1.178 25 P CA 0.928 63.992 63.100 -0.059 0.000 0.915 25 P CB 0.261 31.932 31.700 -0.048 0.000 0.788 26 V N -0.369 119.519 119.914 -0.043 0.000 2.324 26 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 26 V C 2.500 178.594 176.094 -0.000 0.000 1.060 26 V CA 2.011 64.296 62.300 -0.024 0.000 1.042 26 V CB -1.471 30.369 31.823 0.028 0.000 0.650 26 V HN 0.186 nan 8.190 nan 0.000 0.450 27 Q N -0.705 119.110 119.800 0.024 0.000 2.226 27 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 27 Q C 2.334 178.332 176.000 -0.003 0.000 0.975 27 Q CA 1.553 57.387 55.803 0.053 0.000 0.866 27 Q CB -0.316 28.443 28.738 0.035 0.000 0.915 27 Q HN 0.725 nan 8.270 nan 0.000 0.440 28 A N 0.382 123.174 122.820 -0.047 0.000 1.898 28 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 28 A C 1.957 179.469 177.584 -0.120 0.000 1.183 28 A CA 0.679 52.669 52.037 -0.078 0.000 0.622 28 A CB -0.483 18.465 19.000 -0.086 0.000 0.824 28 A HN 0.285 nan 8.150 nan 0.000 0.444 29 L N -0.958 120.172 121.223 -0.155 0.000 2.127 29 L HA -0.217 4.122 4.340 -0.000 0.000 0.211 29 L C 2.777 179.583 176.870 -0.107 0.000 1.089 29 L CA 1.333 56.046 54.840 -0.211 0.000 0.757 29 L CB -0.447 41.408 42.059 -0.339 0.000 0.899 29 L HN 0.440 nan 8.230 nan 0.000 0.434 30 M N -0.752 118.812 119.600 -0.060 0.000 2.132 30 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 30 M C 2.386 178.661 176.300 -0.042 0.000 1.065 30 M CA 1.615 56.900 55.300 -0.025 0.000 1.122 30 M CB -0.266 32.338 32.600 0.007 0.000 1.365 30 M HN 0.095 nan 8.290 nan 0.000 0.411 31 K N 1.243 121.609 120.400 -0.056 0.000 2.002 31 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 31 K C 1.736 178.263 176.600 -0.122 0.000 1.048 31 K CA 1.545 57.792 56.287 -0.067 0.000 0.930 31 K CB -0.232 32.231 32.500 -0.061 0.000 0.714 31 K HN 0.244 nan 8.250 nan 0.000 0.438 32 I N 1.172 121.621 120.570 -0.201 0.000 2.145 32 I HA -0.340 3.830 4.170 -0.000 0.000 0.244 32 I C 2.484 178.369 176.117 -0.386 0.000 1.075 32 I CA 1.479 62.561 61.300 -0.363 0.000 1.332 32 I CB -0.462 37.175 38.000 -0.605 0.000 1.033 32 I HN 0.304 nan 8.210 nan 0.000 0.410 33 A N 0.070 122.753 122.820 -0.228 0.000 1.972 33 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 33 A C 1.978 179.550 177.584 -0.020 0.000 1.169 33 A CA 1.896 53.928 52.037 -0.008 0.000 0.635 33 A CB -0.571 18.524 19.000 0.158 0.000 0.810 33 A HN 0.402 nan 8.150 nan 0.000 0.446 34 D N -0.696 119.678 120.400 -0.044 0.000 2.218 34 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 34 D C 1.777 178.057 176.300 -0.033 0.000 0.976 34 D CA 1.438 55.423 54.000 -0.026 0.000 0.853 34 D CB 0.043 40.828 40.800 -0.026 0.000 0.939 34 D HN 0.566 nan 8.370 nan 0.000 0.481 35 E N 0.109 120.267 120.200 -0.070 0.000 2.045 35 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 35 E C 1.967 178.538 176.600 -0.049 0.000 0.968 35 E CA 0.229 56.590 56.400 -0.064 0.000 0.813 35 E CB -0.071 29.573 29.700 -0.094 0.000 0.780 35 E HN 0.149 nan 8.360 nan 0.000 0.455 36 L N 0.095 121.266 121.223 -0.086 0.000 2.610 36 L HA 0.211 4.551 4.340 -0.000 0.000 0.232 36 L C 1.022 177.932 176.870 0.067 0.000 1.149 36 L CA 0.137 54.963 54.840 -0.023 0.000 0.872 36 L CB -1.007 40.998 42.059 -0.091 0.000 0.992 36 L HN 0.256 nan 8.230 nan 0.000 0.447 37 G N 1.531 110.368 108.800 0.061 0.000 2.568 37 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 37 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 37 G C 0.602 175.564 174.900 0.104 0.000 1.321 37 G CA 0.136 45.283 45.100 0.080 0.000 0.893 37 G HN 0.494 nan 8.290 nan 0.000 0.569 38 E N -0.400 119.845 120.200 0.075 0.000 2.409 38 E HA 0.180 4.530 4.350 -0.000 0.000 0.198 38 E C 1.135 177.731 176.600 -0.007 0.000 1.024 38 E CA 1.275 57.701 56.400 0.042 0.000 0.861 38 E CB 0.478 30.199 29.700 0.036 0.000 0.788 38 E HN 0.996 nan 8.360 nan 0.000 0.521 39 I N -0.176 120.400 120.570 0.009 0.000 2.828 39 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 39 I C -1.919 174.234 176.117 0.060 0.000 1.459 39 I CA -1.194 60.039 61.300 -0.112 0.000 1.015 39 I CB 1.659 39.415 38.000 -0.405 0.000 1.345 39 I HN 0.074 nan 8.210 nan 0.000 0.449 40 F N 4.377 124.293 119.950 -0.056 0.000 2.678 40 F HA 0.564 5.091 4.527 -0.000 0.000 0.308 40 F C -1.593 174.255 175.800 0.080 0.000 1.118 40 F CA -0.987 57.018 58.000 0.008 0.000 0.959 40 F CB 1.070 40.091 39.000 0.035 0.000 1.305 40 F HN 0.405 nan 8.300 nan 0.000 0.443 41 K N 2.031 122.590 120.400 0.264 0.000 2.143 41 K HA 0.613 4.933 4.320 -0.000 0.000 0.272 41 K C -2.103 174.736 176.600 0.398 0.000 1.001 41 K CA -0.480 55.931 56.287 0.207 0.000 0.915 41 K CB 1.137 33.715 32.500 0.129 0.000 1.047 41 K HN 0.735 nan 8.250 nan 0.000 0.458 42 F N 3.273 123.340 119.950 0.194 0.000 2.536 42 F HA 0.331 4.857 4.527 -0.000 0.000 0.322 42 F C -0.960 174.925 175.800 0.141 0.000 1.144 42 F CA -0.406 57.734 58.000 0.233 0.000 0.924 42 F CB 1.487 40.717 39.000 0.382 0.000 1.181 42 F HN 0.609 nan 8.300 nan 0.000 0.438 43 E N 4.135 124.088 120.200 -0.411 0.000 2.235 43 E HA 0.879 5.229 4.350 -0.000 0.000 0.265 43 E C -1.132 175.235 176.600 -0.388 0.000 0.940 43 E CA -1.291 54.953 56.400 -0.260 0.000 0.819 43 E CB 2.166 31.781 29.700 -0.142 0.000 1.206 43 E HN 0.707 nan 8.360 nan 0.000 0.409 44 A N 1.494 124.233 122.820 -0.135 0.000 2.564 44 A HA 0.515 4.835 4.320 -0.000 0.000 0.291 44 A C -2.787 174.797 177.584 -0.001 0.000 1.102 44 A CA -1.407 50.593 52.037 -0.062 0.000 0.660 44 A CB 0.841 19.871 19.000 0.050 0.000 1.283 44 A HN 0.360 nan 8.150 nan 0.000 0.430 45 P HA 0.291 nan 4.420 nan 0.000 0.254 45 P C 0.846 178.169 177.300 0.039 0.000 1.186 45 P CA 2.420 65.542 63.100 0.037 0.000 0.868 45 P CB 0.059 31.792 31.700 0.055 0.000 0.856 46 G N 2.822 111.637 108.800 0.026 0.000 2.143 46 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.248 46 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.248 46 G C -0.025 174.887 174.900 0.021 0.000 0.991 46 G CA -0.024 45.090 45.100 0.023 0.000 0.689 46 G HN 0.738 nan 8.290 nan 0.000 0.522 47 R N -2.186 118.328 120.500 0.025 0.000 2.629 47 R HA 0.759 5.099 4.340 -0.000 0.000 0.266 47 R C -1.507 174.817 176.300 0.041 0.000 1.051 47 R CA -0.970 55.149 56.100 0.031 0.000 0.895 47 R CB 1.690 32.011 30.300 0.036 0.000 1.246 47 R HN 0.479 nan 8.270 nan 0.000 0.459 48 V N 0.499 120.440 119.914 0.045 0.000 3.012 48 V HA 0.736 4.856 4.120 -0.000 0.000 0.307 48 V C -0.843 175.282 176.094 0.051 0.000 1.166 48 V CA -0.574 61.761 62.300 0.057 0.000 0.974 48 V CB 2.302 34.146 31.823 0.035 0.000 1.040 48 V HN 0.980 nan 8.190 nan 0.000 0.428 49 T N 2.710 117.306 114.554 0.070 0.000 2.802 49 T HA 0.695 5.045 4.350 -0.000 0.000 0.311 49 T C -1.668 172.992 174.700 -0.067 0.000 1.405 49 T CA -0.709 61.369 62.100 -0.036 0.000 1.016 49 T CB 1.809 70.598 68.868 -0.132 0.000 1.352 49 T HN 0.619 nan 8.240 nan 0.000 0.498 50 R N 1.556 121.925 120.500 -0.217 0.000 2.387 50 R HA 0.583 4.923 4.340 -0.000 0.000 0.314 50 R C -1.450 174.540 176.300 -0.517 0.000 0.958 50 R CA -0.511 55.423 56.100 -0.276 0.000 0.846 50 R CB 0.567 30.727 30.300 -0.234 0.000 1.147 50 R HN 0.516 nan 8.270 nan 0.000 0.447 51 Y N 2.875 122.761 120.300 -0.690 0.000 2.327 51 Y HA 0.350 4.900 4.550 -0.000 0.000 0.336 51 Y C 0.105 175.642 175.900 -0.604 0.000 1.035 51 Y CA -0.342 57.301 58.100 -0.762 0.000 1.165 51 Y CB 0.885 38.598 38.460 -1.246 0.000 1.181 51 Y HN 0.281 nan 8.280 nan 0.000 0.494 52 L N 2.600 123.623 121.223 -0.333 0.000 2.309 52 L HA 0.422 4.762 4.340 -0.000 0.000 0.282 52 L C 0.509 177.287 176.870 -0.153 0.000 1.036 52 L CA -0.221 54.471 54.840 -0.247 0.000 0.806 52 L CB 1.673 43.564 42.059 -0.280 0.000 1.220 52 L HN 0.646 nan 8.230 nan 0.000 0.429 53 S N -0.703 114.947 115.700 -0.083 0.000 2.628 53 S HA 0.060 4.530 4.470 -0.000 0.000 0.246 53 S C 0.416 175.012 174.600 -0.006 0.000 1.062 53 S CA -0.307 57.874 58.200 -0.032 0.000 1.028 53 S CB 0.739 63.954 63.200 0.025 0.000 0.985 53 S HN 0.765 nan 8.310 nan 0.000 0.551 54 S N 1.226 116.921 115.700 -0.008 0.000 2.617 54 S HA 0.394 4.864 4.470 -0.000 0.000 0.283 54 S C 0.689 175.302 174.600 0.023 0.000 1.189 54 S CA -0.541 57.672 58.200 0.021 0.000 1.036 54 S CB 1.413 64.629 63.200 0.026 0.000 1.014 54 S HN 0.128 nan 8.310 nan 0.000 0.522 55 Q N 1.303 121.131 119.800 0.048 0.000 2.230 55 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 55 Q C 2.033 178.060 176.000 0.045 0.000 0.963 55 Q CA 0.967 56.806 55.803 0.059 0.000 0.866 55 Q CB -0.216 28.553 28.738 0.052 0.000 0.931 55 Q HN 0.904 nan 8.270 nan 0.000 0.452 56 R N -0.034 120.485 120.500 0.033 0.000 2.080 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 56 R C 2.451 178.776 176.300 0.042 0.000 1.137 56 R CA 1.568 57.690 56.100 0.037 0.000 0.943 56 R CB -0.229 30.094 30.300 0.039 0.000 0.846 56 R HN 0.296 nan 8.270 nan 0.000 0.431 57 L N 0.093 121.331 121.223 0.026 0.000 2.131 57 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 57 L C 2.426 179.270 176.870 -0.043 0.000 1.087 57 L CA 0.814 55.654 54.840 0.001 0.000 0.767 57 L CB -0.237 41.803 42.059 -0.032 0.000 0.917 57 L HN 0.271 nan 8.230 nan 0.000 0.441 58 I N 0.115 120.656 120.570 -0.047 0.000 2.493 58 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 58 I C 2.616 178.736 176.117 0.005 0.000 1.160 58 I CA 1.096 62.352 61.300 -0.073 0.000 1.445 58 I CB -0.223 37.740 38.000 -0.061 0.000 1.086 58 I HN 0.242 nan 8.210 nan 0.000 0.433 59 K N 1.221 121.674 120.400 0.088 0.000 2.097 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 59 K C 1.911 178.631 176.600 0.200 0.000 1.049 59 K CA 1.474 57.890 56.287 0.214 0.000 0.933 59 K CB 0.076 32.663 32.500 0.146 0.000 0.717 59 K HN 0.340 nan 8.250 nan 0.000 0.442 60 E N -0.318 119.951 120.200 0.114 0.000 2.076 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 60 E C 1.947 178.641 176.600 0.157 0.000 0.979 60 E CA 0.737 57.231 56.400 0.156 0.000 0.807 60 E CB -0.047 29.747 29.700 0.156 0.000 0.761 60 E HN 0.411 nan 8.360 nan 0.000 0.454 61 A N 0.625 123.384 122.820 -0.103 0.000 2.024 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 61 A C 2.162 179.683 177.584 -0.105 0.000 1.164 61 A CA 1.032 52.810 52.037 -0.431 0.000 0.643 61 A CB -0.677 18.030 19.000 -0.489 0.000 0.806 61 A HN 0.350 nan 8.150 nan 0.000 0.451 62 C N 0.464 119.740 119.300 -0.040 0.000 2.576 62 C HA 0.083 4.543 4.460 -0.000 0.000 0.267 62 C C 0.816 175.839 174.990 0.056 0.000 1.364 62 C CA -0.530 58.417 59.018 -0.119 0.000 1.723 62 C CB -1.539 25.788 27.740 -0.690 0.000 1.778 62 C HN 0.517 nan 8.230 nan 0.000 0.572 63 D N 1.320 121.837 120.400 0.195 0.000 2.342 63 D HA 0.008 4.648 4.640 -0.000 0.000 0.260 63 D C 1.104 177.478 176.300 0.122 0.000 1.278 63 D CA 0.383 54.490 54.000 0.179 0.000 0.910 63 D CB 0.466 41.376 40.800 0.183 0.000 1.079 63 D HN 0.480 nan 8.370 nan 0.000 0.496 64 E N 1.390 121.625 120.200 0.057 0.000 2.150 64 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 64 E C 1.758 178.333 176.600 -0.043 0.000 0.985 64 E CA 1.020 57.420 56.400 -0.000 0.000 0.814 64 E CB 0.063 29.756 29.700 -0.011 0.000 0.752 64 E HN 0.540 nan 8.360 nan 0.000 0.466 65 S N 0.480 116.158 115.700 -0.037 0.000 2.507 65 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 65 S C 1.711 176.219 174.600 -0.152 0.000 0.988 65 S CA 0.563 58.720 58.200 -0.072 0.000 0.944 65 S CB 0.017 63.190 63.200 -0.045 0.000 0.762 65 S HN 0.175 nan 8.310 nan 0.000 0.526 66 R N -1.065 119.303 120.500 -0.221 0.000 2.276 66 R HA 0.407 4.747 4.340 -0.000 0.000 0.195 66 R C -0.763 175.054 176.300 -0.805 0.000 0.908 66 R CA 0.237 56.022 56.100 -0.526 0.000 1.083 66 R CB 0.412 30.327 30.300 -0.641 0.000 1.182 66 R HN 0.388 nan 8.270 nan 0.000 0.608 67 F N 0.424 120.278 119.950 -0.161 0.000 2.556 67 F HA 0.354 4.881 4.527 -0.000 0.000 0.314 67 F C -0.306 175.310 175.800 -0.307 0.000 1.106 67 F CA -1.352 56.492 58.000 -0.261 0.000 0.911 67 F CB 1.862 40.756 39.000 -0.177 0.000 1.190 67 F HN -0.205 nan 8.300 nan 0.000 0.448 68 D N 0.987 121.177 120.400 -0.349 0.000 2.414 68 D HA 0.269 4.909 4.640 -0.000 0.000 0.241 68 D C -0.938 175.272 176.300 -0.149 0.000 1.008 68 D CA -0.741 53.093 54.000 -0.278 0.000 1.001 68 D CB 1.512 42.139 40.800 -0.288 0.000 1.277 68 D HN 0.456 nan 8.370 nan 0.000 0.538 69 K N 1.263 121.621 120.400 -0.070 0.000 2.448 69 K HA 0.103 4.423 4.320 -0.000 0.000 0.278 69 K C -0.750 175.954 176.600 0.174 0.000 1.009 69 K CA -0.115 56.151 56.287 -0.035 0.000 0.995 69 K CB 0.322 32.689 32.500 -0.222 0.000 0.917 69 K HN 0.419 nan 8.250 nan 0.000 0.481 70 N N 3.582 122.368 118.700 0.143 0.000 2.319 70 N HA 0.253 4.993 4.740 -0.000 0.000 0.305 70 N C -1.361 174.031 175.510 -0.197 0.000 1.103 70 N CA -0.645 52.516 53.050 0.185 0.000 0.815 70 N CB 1.030 39.710 38.487 0.321 0.000 1.288 70 N HN 0.478 nan 8.380 nan 0.000 0.493 71 L N 2.710 123.611 121.223 -0.536 0.000 2.282 71 L HA 0.291 4.631 4.340 -0.000 0.000 0.287 71 L C 0.498 177.232 176.870 -0.227 0.000 1.075 71 L CA -0.613 53.902 54.840 -0.542 0.000 0.839 71 L CB 0.168 41.657 42.059 -0.950 0.000 1.219 71 L HN 0.673 nan 8.230 nan 0.000 0.434 72 S N 1.169 116.776 115.700 -0.154 0.000 2.580 72 S HA -0.032 4.438 4.470 -0.000 0.000 0.266 72 S C 0.919 175.431 174.600 -0.148 0.000 1.354 72 S CA -0.501 57.632 58.200 -0.111 0.000 1.008 72 S CB 1.293 64.437 63.200 -0.093 0.000 0.898 72 S HN 0.613 nan 8.310 nan 0.000 0.555 73 Q N 1.678 121.382 119.800 -0.161 0.000 2.173 73 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 73 Q C 2.208 177.984 176.000 -0.374 0.000 0.989 73 Q CA 2.464 58.066 55.803 -0.334 0.000 0.872 73 Q CB -1.230 27.346 28.738 -0.270 0.000 0.909 73 Q HN 0.933 nan 8.270 nan 0.000 0.420 74 A N -0.005 122.744 122.820 -0.118 0.000 1.851 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 74 A C 2.104 179.690 177.584 0.003 0.000 1.195 74 A CA 1.748 53.799 52.037 0.023 0.000 0.622 74 A CB -0.945 18.083 19.000 0.047 0.000 0.831 74 A HN 0.459 nan 8.150 nan 0.000 0.444 75 L N -1.096 120.096 121.223 -0.050 0.000 2.201 75 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 75 L C 2.541 179.335 176.870 -0.126 0.000 1.105 75 L CA 1.287 56.089 54.840 -0.064 0.000 0.775 75 L CB -0.453 41.568 42.059 -0.063 0.000 0.913 75 L HN 0.414 nan 8.230 nan 0.000 0.440 76 K N -0.159 120.132 120.400 -0.181 0.000 2.002 76 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 76 K C 2.080 178.634 176.600 -0.076 0.000 1.048 76 K CA 1.461 57.635 56.287 -0.188 0.000 0.930 76 K CB -0.165 32.155 32.500 -0.300 0.000 0.714 76 K HN 0.054 nan 8.250 nan 0.000 0.438 77 F N 0.848 120.787 119.950 -0.018 0.000 2.134 77 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 77 F C 2.443 178.261 175.800 0.030 0.000 1.097 77 F CA 0.914 58.919 58.000 0.009 0.000 1.264 77 F CB -1.084 37.936 39.000 0.033 0.000 1.001 77 F HN 0.030 nan 8.300 nan 0.000 0.479 78 A N -0.320 122.592 122.820 0.152 0.000 2.076 78 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 78 A C 2.328 179.577 177.584 -0.558 0.000 1.160 78 A CA 1.510 53.465 52.037 -0.137 0.000 0.653 78 A CB -0.896 18.020 19.000 -0.141 0.000 0.801 78 A HN 0.354 nan 8.150 nan 0.000 0.455 79 R N -0.245 120.091 120.500 -0.274 0.000 2.235 79 R HA -0.090 4.250 4.340 -0.000 0.000 0.213 79 R C 0.685 176.842 176.300 -0.238 0.000 1.059 79 R CA 0.975 56.893 56.100 -0.303 0.000 0.997 79 R CB -0.209 29.989 30.300 -0.170 0.000 0.884 79 R HN 0.411 nan 8.270 nan 0.000 0.462 80 D N 0.064 120.448 120.400 -0.027 0.000 2.315 80 D HA -0.191 4.449 4.640 -0.000 0.000 0.211 80 D C 1.003 177.466 176.300 0.272 0.000 0.977 80 D CA 1.299 55.403 54.000 0.174 0.000 0.894 80 D CB 0.053 41.040 40.800 0.313 0.000 0.910 80 D HN 0.480 nan 8.370 nan 0.000 0.490 81 F N -2.622 117.353 119.950 0.043 0.000 2.856 81 F HA 0.550 5.077 4.527 -0.000 0.000 0.338 81 F C 1.820 177.503 175.800 -0.195 0.000 1.005 81 F CA -0.274 57.723 58.000 -0.006 0.000 1.155 81 F CB -0.190 38.836 39.000 0.043 0.000 1.010 81 F HN -0.115 nan 8.300 nan 0.000 0.587 82 A N 1.166 123.577 122.820 -0.681 0.000 1.984 82 A HA 0.539 4.859 4.320 -0.000 0.000 0.214 82 A C 1.979 179.096 177.584 -0.779 0.000 1.173 82 A CA 0.996 52.700 52.037 -0.554 0.000 0.673 82 A CB -1.270 17.420 19.000 -0.517 0.000 0.830 82 A HN 0.926 nan 8.150 nan 0.000 0.453 83 G N 0.772 109.076 108.800 -0.827 0.000 2.566 83 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.280 83 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.280 83 G C 0.072 174.860 174.900 -0.187 0.000 1.225 83 G CA 0.653 45.332 45.100 -0.702 0.000 0.966 83 G HN 0.965 nan 8.290 nan 0.000 0.560 84 D N 1.062 121.531 120.400 0.115 0.000 2.504 84 D HA 0.455 5.095 4.640 -0.000 0.000 0.243 84 D C 1.094 177.521 176.300 0.211 0.000 1.203 84 D CA 0.709 54.812 54.000 0.172 0.000 0.847 84 D CB -0.387 40.550 40.800 0.229 0.000 0.973 84 D HN 0.819 nan 8.370 nan 0.000 0.490 85 G N 0.050 108.956 108.800 0.176 0.000 2.442 85 G HA2 0.184 4.144 3.960 -0.000 0.000 0.249 85 G HA3 0.184 4.144 3.960 -0.000 0.000 0.249 85 G C 1.063 176.107 174.900 0.240 0.000 1.263 85 G CA -0.718 44.527 45.100 0.241 0.000 0.846 85 G HN 0.294 nan 8.290 nan 0.000 0.555 86 L N 1.032 122.437 121.223 0.304 0.000 2.186 86 L HA -0.294 4.046 4.340 -0.000 0.000 0.221 86 L C 2.379 179.407 176.870 0.263 0.000 1.087 86 L CA 1.664 56.711 54.840 0.346 0.000 0.794 86 L CB -0.370 41.890 42.059 0.336 0.000 0.893 86 L HN 0.615 nan 8.230 nan 0.000 0.442 87 F N 0.213 120.190 119.950 0.045 0.000 2.335 87 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 87 F C 2.400 178.125 175.800 -0.125 0.000 1.091 87 F CA 1.528 59.497 58.000 -0.053 0.000 1.399 87 F CB -0.016 38.930 39.000 -0.090 0.000 1.067 87 F HN 0.037 nan 8.300 nan 0.000 0.520 88 T N -2.201 112.431 114.554 0.131 0.000 3.092 88 T HA 0.224 4.574 4.350 -0.000 0.000 0.258 88 T C 0.637 175.221 174.700 -0.193 0.000 1.031 88 T CA 0.235 62.301 62.100 -0.058 0.000 0.925 88 T CB -0.670 68.129 68.868 -0.115 0.000 1.036 88 T HN 0.160 nan 8.240 nan 0.000 0.544 89 S N -0.031 115.599 115.700 -0.117 0.000 2.654 89 S HA 0.636 5.106 4.470 -0.000 0.000 0.283 89 S C -0.629 173.803 174.600 -0.279 0.000 1.180 89 S CA -1.138 56.999 58.200 -0.105 0.000 1.021 89 S CB 0.740 64.016 63.200 0.128 0.000 1.018 89 S HN 0.459 nan 8.310 nan 0.000 0.532 90 W N 0.644 121.848 121.300 -0.160 0.000 2.184 90 W HA 0.338 4.998 4.660 -0.000 0.000 0.338 90 W C 1.746 178.058 176.519 -0.345 0.000 1.257 90 W CA -0.379 56.776 57.345 -0.317 0.000 1.243 90 W CB 0.196 29.285 29.460 -0.619 0.000 1.122 90 W HN 0.718 nan 8.180 nan 0.000 0.585 91 T N 0.702 115.188 114.554 -0.113 0.000 2.833 91 T HA -0.249 4.100 4.350 -0.000 0.000 0.269 91 T C 1.589 176.333 174.700 0.074 0.000 1.054 91 T CA 1.903 63.830 62.100 -0.288 0.000 1.135 91 T CB -0.335 68.360 68.868 -0.289 0.000 0.869 91 T HN 0.498 nan 8.240 nan 0.000 0.466 92 H N 0.715 119.895 119.070 0.183 0.000 2.482 92 H HA 0.246 4.802 4.556 -0.000 0.000 0.286 92 H C 0.604 176.055 175.328 0.206 0.000 1.017 92 H CA 0.098 56.252 56.048 0.176 0.000 1.322 92 H CB -0.479 29.346 29.762 0.105 0.000 1.426 92 H HN 0.365 nan 8.280 nan 0.000 0.546 93 E N 2.623 122.813 120.200 -0.017 0.000 2.529 93 E HA -0.083 4.267 4.350 -0.000 0.000 0.259 93 E C 1.284 178.000 176.600 0.193 0.000 0.966 93 E CA -0.043 56.426 56.400 0.115 0.000 0.937 93 E CB 1.279 31.052 29.700 0.121 0.000 0.923 93 E HN 0.387 nan 8.360 nan 0.000 0.468 94 K N 4.535 125.034 120.400 0.165 0.000 2.071 94 K HA -0.377 3.943 4.320 -0.000 0.000 0.217 94 K C 1.118 177.805 176.600 0.144 0.000 1.054 94 K CA 2.420 58.794 56.287 0.144 0.000 0.937 94 K CB -0.161 32.404 32.500 0.108 0.000 0.719 94 K HN 0.521 nan 8.250 nan 0.000 0.454 95 N N -0.485 118.304 118.700 0.148 0.000 2.091 95 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 95 N C 1.547 177.144 175.510 0.144 0.000 1.021 95 N CA 1.688 54.822 53.050 0.140 0.000 0.862 95 N CB -0.300 38.286 38.487 0.165 0.000 1.018 95 N HN 0.387 nan 8.380 nan 0.000 0.429 96 W N 2.396 123.745 121.300 0.083 0.000 2.309 96 W HA -0.225 4.435 4.660 -0.000 0.000 0.326 96 W C 2.506 179.093 176.519 0.113 0.000 1.222 96 W CA 1.541 58.934 57.345 0.080 0.000 1.237 96 W CB -0.641 28.837 29.460 0.031 0.000 1.180 96 W HN -0.160 nan 8.180 nan 0.000 0.456 97 K N 1.102 121.433 120.400 -0.115 0.000 2.074 97 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 97 K C 2.165 178.635 176.600 -0.217 0.000 1.048 97 K CA 2.302 58.386 56.287 -0.338 0.000 0.926 97 K CB -0.731 31.823 32.500 0.091 0.000 0.713 97 K HN 0.218 nan 8.250 nan 0.000 0.444 98 K N -0.625 119.727 120.400 -0.080 0.000 2.009 98 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 98 K C 1.929 178.481 176.600 -0.081 0.000 1.049 98 K CA 1.596 57.855 56.287 -0.046 0.000 0.929 98 K CB -0.345 32.160 32.500 0.008 0.000 0.714 98 K HN 0.209 nan 8.250 nan 0.000 0.440 99 A N 0.173 122.939 122.820 -0.090 0.000 1.969 99 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 99 A C 1.909 179.423 177.584 -0.117 0.000 1.169 99 A CA 1.790 53.788 52.037 -0.066 0.000 0.635 99 A CB -0.832 18.174 19.000 0.010 0.000 0.810 99 A HN 0.608 nan 8.150 nan 0.000 0.445 100 H N 1.035 119.864 119.070 -0.401 0.000 2.319 100 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 100 H C 1.828 177.028 175.328 -0.214 0.000 1.092 100 H CA 2.242 58.030 56.048 -0.432 0.000 1.302 100 H CB -0.079 29.096 29.762 -0.977 0.000 1.373 100 H HN 0.430 nan 8.280 nan 0.000 0.497 101 N N 0.043 118.597 118.700 -0.243 0.000 2.331 101 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 101 N C 2.001 177.421 175.510 -0.151 0.000 1.019 101 N CA 1.289 54.223 53.050 -0.194 0.000 0.881 101 N CB 0.084 38.520 38.487 -0.086 0.000 0.972 101 N HN 0.483 nan 8.380 nan 0.000 0.435 102 I N 0.471 120.967 120.570 -0.124 0.000 2.406 102 I HA -0.099 4.071 4.170 -0.000 0.000 0.249 102 I C 1.830 177.885 176.117 -0.102 0.000 1.122 102 I CA 0.738 61.981 61.300 -0.095 0.000 1.431 102 I CB 0.027 37.983 38.000 -0.073 0.000 1.087 102 I HN 0.001 nan 8.210 nan 0.000 0.424 103 L N -0.235 120.935 121.223 -0.088 0.000 2.253 103 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 103 L C 2.432 179.325 176.870 0.037 0.000 1.078 103 L CA 0.398 55.210 54.840 -0.047 0.000 0.805 103 L CB -0.363 41.723 42.059 0.045 0.000 0.963 103 L HN 0.212 nan 8.230 nan 0.000 0.459 104 L N 1.932 123.157 121.223 0.003 0.000 2.103 104 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 104 L C -0.316 176.611 176.870 0.096 0.000 1.080 104 L CA 1.784 56.667 54.840 0.072 0.000 0.764 104 L CB -1.063 40.832 42.059 -0.274 0.000 0.890 104 L HN 0.173 nan 8.230 nan 0.000 0.435 105 P HA -0.088 nan 4.420 nan 0.000 0.231 105 P C 0.917 178.157 177.300 -0.099 0.000 1.158 105 P CA 1.059 64.128 63.100 -0.050 0.000 0.763 105 P CB 0.039 31.692 31.700 -0.077 0.000 0.805 106 S N -1.197 114.387 115.700 -0.194 0.000 2.660 106 S HA 0.217 4.687 4.470 -0.000 0.000 0.227 106 S C 0.313 174.568 174.600 -0.575 0.000 0.948 106 S CA -0.084 57.874 58.200 -0.404 0.000 0.948 106 S CB -0.611 62.254 63.200 -0.559 0.000 0.779 106 S HN 0.112 nan 8.310 nan 0.000 0.487 107 F N 1.245 121.252 119.950 0.095 0.000 2.817 107 F HA 0.262 4.789 4.527 -0.000 0.000 0.319 107 F C 1.092 176.953 175.800 0.102 0.000 1.136 107 F CA -0.801 57.297 58.000 0.162 0.000 1.177 107 F CB -0.154 38.928 39.000 0.137 0.000 1.088 107 F HN 0.042 nan 8.300 nan 0.000 0.520 108 S N -0.430 115.353 115.700 0.138 0.000 2.634 108 S HA 0.110 4.580 4.470 -0.000 0.000 0.261 108 S C 1.265 175.902 174.600 0.061 0.000 1.271 108 S CA -0.539 57.708 58.200 0.078 0.000 0.985 108 S CB 0.854 64.057 63.200 0.005 0.000 0.968 108 S HN 0.165 nan 8.310 nan 0.000 0.568 109 Q N -0.085 119.739 119.800 0.040 0.000 2.364 109 Q HA -0.104 4.236 4.340 -0.000 0.000 0.209 109 Q C 1.904 177.856 176.000 -0.081 0.000 0.977 109 Q CA 1.301 57.117 55.803 0.022 0.000 0.885 109 Q CB -0.574 28.176 28.738 0.019 0.000 0.941 109 Q HN 0.846 nan 8.270 nan 0.000 0.464 110 Q N 0.396 120.138 119.800 -0.096 0.000 2.008 110 Q HA 0.064 4.404 4.340 -0.000 0.000 0.196 110 Q C 1.923 177.789 176.000 -0.223 0.000 0.973 110 Q CA 1.729 57.438 55.803 -0.156 0.000 0.826 110 Q CB -0.507 28.154 28.738 -0.127 0.000 0.894 110 Q HN 0.259 nan 8.270 nan 0.000 0.439 111 A N 0.423 123.093 122.820 -0.251 0.000 1.940 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 111 A C 2.048 179.230 177.584 -0.669 0.000 1.176 111 A CA 1.882 53.616 52.037 -0.506 0.000 0.631 111 A CB -0.618 18.099 19.000 -0.471 0.000 0.814 111 A HN 0.434 nan 8.150 nan 0.000 0.446 112 M N -0.188 119.293 119.600 -0.197 0.000 2.080 112 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 112 M C 1.944 178.291 176.300 0.078 0.000 1.068 112 M CA 1.768 57.141 55.300 0.122 0.000 1.109 112 M CB -1.176 31.571 32.600 0.245 0.000 1.342 112 M HN 0.419 nan 8.290 nan 0.000 0.405 113 K N -0.590 119.703 120.400 -0.179 0.000 2.211 113 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 113 K C 1.995 178.524 176.600 -0.118 0.000 1.047 113 K CA 1.226 57.280 56.287 -0.388 0.000 0.935 113 K CB -0.432 31.707 32.500 -0.601 0.000 0.728 113 K HN 0.494 nan 8.250 nan 0.000 0.452 114 G N 0.011 108.708 108.800 -0.171 0.000 2.408 114 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 114 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 114 G C 1.047 175.972 174.900 0.042 0.000 1.156 114 G CA 0.281 45.304 45.100 -0.127 0.000 0.793 114 G HN 0.151 nan 8.290 nan 0.000 0.535 115 Y N 0.445 120.829 120.300 0.140 0.000 2.200 115 Y HA -0.091 4.458 4.550 -0.000 0.000 0.290 115 Y C 2.520 178.543 175.900 0.205 0.000 1.137 115 Y CA 0.475 58.686 58.100 0.185 0.000 1.163 115 Y CB -1.211 37.403 38.460 0.257 0.000 0.988 115 Y HN 0.331 nan 8.280 nan 0.000 0.518 116 H N 0.206 119.482 119.070 0.344 0.000 2.278 116 H HA -0.347 4.209 4.556 -0.000 0.000 0.287 116 H C 2.219 177.681 175.328 0.222 0.000 1.107 116 H CA 2.251 58.494 56.048 0.325 0.000 1.192 116 H CB -0.345 29.667 29.762 0.416 0.000 1.346 116 H HN 0.345 nan 8.280 nan 0.000 0.478 117 A N 0.874 123.862 122.820 0.279 0.000 1.917 117 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 117 A C 2.865 180.502 177.584 0.087 0.000 1.182 117 A CA 2.216 54.351 52.037 0.162 0.000 0.633 117 A CB -0.783 18.315 19.000 0.164 0.000 0.819 117 A HN 0.541 nan 8.150 nan 0.000 0.448 118 M N -1.226 118.452 119.600 0.130 0.000 2.132 118 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 118 M C 2.375 178.719 176.300 0.073 0.000 1.065 118 M CA 1.616 56.986 55.300 0.116 0.000 1.122 118 M CB -0.484 32.219 32.600 0.171 0.000 1.365 118 M HN 0.416 nan 8.290 nan 0.000 0.411 119 M N -0.453 119.176 119.600 0.048 0.000 2.149 119 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 119 M C 2.120 178.378 176.300 -0.070 0.000 1.064 119 M CA 1.221 56.507 55.300 -0.024 0.000 1.102 119 M CB -0.701 31.854 32.600 -0.075 0.000 1.369 119 M HN 0.143 nan 8.290 nan 0.000 0.408 120 V N 0.521 120.362 119.914 -0.121 0.000 2.358 120 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 120 V C 1.853 177.925 176.094 -0.036 0.000 1.047 120 V CA 2.215 64.452 62.300 -0.105 0.000 1.035 120 V CB -0.803 30.958 31.823 -0.102 0.000 0.658 120 V HN 0.456 nan 8.190 nan 0.000 0.452 121 D N 0.358 120.758 120.400 0.000 0.000 2.137 121 D HA -0.220 4.420 4.640 -0.000 0.000 0.189 121 D C 1.936 178.250 176.300 0.023 0.000 0.998 121 D CA 1.889 55.902 54.000 0.022 0.000 0.839 121 D CB -0.105 40.725 40.800 0.050 0.000 0.962 121 D HN 0.247 nan 8.370 nan 0.000 0.446 122 I N 0.787 121.391 120.570 0.056 0.000 2.361 122 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 122 I C 2.486 178.623 176.117 0.034 0.000 1.133 122 I CA 1.073 62.434 61.300 0.103 0.000 1.413 122 I CB -1.727 36.364 38.000 0.152 0.000 1.073 122 I HN 0.109 nan 8.210 nan 0.000 0.424 123 A N 0.612 123.421 122.820 -0.019 0.000 1.930 123 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 123 A C 2.548 180.054 177.584 -0.130 0.000 1.175 123 A CA 1.428 53.425 52.037 -0.067 0.000 0.627 123 A CB -0.829 18.133 19.000 -0.063 0.000 0.815 123 A HN 0.240 nan 8.150 nan 0.000 0.443 124 V N -0.028 119.818 119.914 -0.113 0.000 2.427 124 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 124 V C 2.620 178.565 176.094 -0.248 0.000 1.051 124 V CA 2.165 64.377 62.300 -0.146 0.000 1.048 124 V CB -0.842 30.926 31.823 -0.093 0.000 0.666 124 V HN 0.628 nan 8.190 nan 0.000 0.456 125 Q N -0.753 118.873 119.800 -0.289 0.000 2.050 125 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 125 Q C 2.309 177.693 176.000 -1.026 0.000 0.980 125 Q CA 1.867 57.344 55.803 -0.544 0.000 0.840 125 Q CB -0.331 28.161 28.738 -0.409 0.000 0.898 125 Q HN 0.541 nan 8.270 nan 0.000 0.424 126 L N 0.178 120.803 121.223 -0.996 0.000 2.046 126 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 126 L C 2.064 178.451 176.870 -0.804 0.000 1.077 126 L CA 1.431 55.666 54.840 -1.009 0.000 0.747 126 L CB -0.338 41.423 42.059 -0.497 0.000 0.896 126 L HN -0.020 nan 8.230 nan 0.000 0.432 127 V N -0.808 118.834 119.914 -0.453 0.000 2.427 127 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 127 V C 2.558 178.609 176.094 -0.071 0.000 1.051 127 V CA 1.721 63.935 62.300 -0.143 0.000 1.048 127 V CB -0.525 31.221 31.823 -0.128 0.000 0.666 127 V HN 0.512 nan 8.190 nan 0.000 0.456 128 Q N 0.459 120.125 119.800 -0.223 0.000 2.050 128 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 128 Q C 2.293 178.223 176.000 -0.116 0.000 0.980 128 Q CA 2.256 57.961 55.803 -0.164 0.000 0.840 128 Q CB -0.313 28.295 28.738 -0.217 0.000 0.898 128 Q HN 0.634 nan 8.270 nan 0.000 0.424 129 K N -0.888 119.368 120.400 -0.240 0.000 2.020 129 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 129 K C 1.619 178.305 176.600 0.143 0.000 1.050 129 K CA 1.779 58.008 56.287 -0.097 0.000 0.929 129 K CB -0.329 32.085 32.500 -0.144 0.000 0.714 129 K HN 0.270 nan 8.250 nan 0.000 0.443 130 W N 1.881 123.111 121.300 -0.116 0.000 2.363 130 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 130 W C 2.076 178.594 176.519 -0.001 0.000 1.212 130 W CA 0.549 57.795 57.345 -0.165 0.000 1.260 130 W CB -0.725 28.453 29.460 -0.470 0.000 1.131 130 W HN 0.247 nan 8.180 nan 0.000 0.530 131 E N 0.077 120.508 120.200 0.385 0.000 2.153 131 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 131 E C 1.708 178.384 176.600 0.127 0.000 0.988 131 E CA 1.098 57.671 56.400 0.287 0.000 0.811 131 E CB -0.352 29.428 29.700 0.133 0.000 0.746 131 E HN 0.359 nan 8.360 nan 0.000 0.466 132 R N 0.261 120.806 120.500 0.076 0.000 2.335 132 R HA 0.204 4.544 4.340 -0.000 0.000 0.223 132 R C 0.569 176.874 176.300 0.008 0.000 0.940 132 R CA -0.173 55.941 56.100 0.024 0.000 1.086 132 R CB 0.108 30.404 30.300 -0.006 0.000 1.073 132 R HN 0.023 nan 8.270 nan 0.000 0.504 133 L N 1.063 122.292 121.223 0.011 0.000 2.436 133 L HA 0.138 4.477 4.340 -0.000 0.000 0.265 133 L C 0.415 177.258 176.870 -0.046 0.000 1.168 133 L CA -0.433 54.384 54.840 -0.038 0.000 0.815 133 L CB 0.470 42.477 42.059 -0.085 0.000 1.109 133 L HN 0.133 nan 8.230 nan 0.000 0.462 134 N N 0.534 119.195 118.700 -0.065 0.000 2.508 134 N HA 0.197 4.937 4.740 -0.000 0.000 0.285 134 N C 0.715 176.181 175.510 -0.074 0.000 1.144 134 N CA 0.054 53.069 53.050 -0.058 0.000 0.978 134 N CB 1.715 40.169 38.487 -0.056 0.000 1.180 134 N HN 0.723 nan 8.380 nan 0.000 0.484 135 A N 1.142 123.926 122.820 -0.061 0.000 1.958 135 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 135 A C 1.336 178.870 177.584 -0.083 0.000 1.178 135 A CA 2.082 54.079 52.037 -0.067 0.000 0.642 135 A CB -0.482 18.488 19.000 -0.049 0.000 0.816 135 A HN 0.836 nan 8.150 nan 0.000 0.453 136 D N -0.371 119.984 120.400 -0.075 0.000 2.349 136 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 136 D C 0.308 176.553 176.300 -0.091 0.000 1.029 136 D CA 0.183 54.140 54.000 -0.073 0.000 0.879 136 D CB -0.143 40.625 40.800 -0.053 0.000 0.906 136 D HN 0.628 nan 8.370 nan 0.000 0.528 137 E N -0.434 119.689 120.200 -0.129 0.000 2.239 137 E HA 0.444 4.794 4.350 -0.000 0.000 0.261 137 E C -0.758 175.728 176.600 -0.190 0.000 1.016 137 E CA -0.932 55.344 56.400 -0.206 0.000 0.882 137 E CB 1.224 30.792 29.700 -0.219 0.000 1.190 137 E HN 0.230 nan 8.360 nan 0.000 0.415 138 Y N -1.721 118.455 120.300 -0.206 0.000 2.705 138 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 138 Y C -1.160 174.591 175.900 -0.249 0.000 1.157 138 Y CA -1.391 56.553 58.100 -0.259 0.000 1.091 138 Y CB 0.641 38.970 38.460 -0.218 0.000 1.301 138 Y HN 0.289 nan 8.280 nan 0.000 0.488 139 I N 1.514 122.108 120.570 0.041 0.000 2.441 139 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 139 I C -0.811 175.310 176.117 0.006 0.000 0.994 139 I CA -0.859 60.346 61.300 -0.158 0.000 1.144 139 I CB 1.927 39.530 38.000 -0.662 0.000 1.314 139 I HN 0.611 nan 8.210 nan 0.000 0.445 140 E N 5.209 125.429 120.200 0.033 0.000 1.998 140 E HA 0.156 4.505 4.350 -0.000 0.000 0.257 140 E C 0.858 177.434 176.600 -0.038 0.000 1.038 140 E CA -0.294 56.112 56.400 0.009 0.000 0.869 140 E CB 1.213 30.956 29.700 0.072 0.000 1.135 140 E HN 0.462 nan 8.360 nan 0.000 0.430 141 V N 4.134 123.935 119.914 -0.189 0.000 2.218 141 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 141 V C -0.773 175.338 176.094 0.028 0.000 1.057 141 V CA 2.195 64.438 62.300 -0.096 0.000 1.022 141 V CB -1.322 30.297 31.823 -0.339 0.000 0.645 141 V HN 0.529 nan 8.190 nan 0.000 0.451 142 P HA -0.155 nan 4.420 nan 0.000 0.215 142 P C 1.579 178.890 177.300 0.019 0.000 1.157 142 P CA 1.542 64.643 63.100 0.000 0.000 0.874 142 P CB -0.046 31.627 31.700 -0.045 0.000 0.790 143 E N -0.667 119.540 120.200 0.012 0.000 2.085 143 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 143 E C 1.756 178.369 176.600 0.022 0.000 0.994 143 E CA 1.397 57.803 56.400 0.011 0.000 0.801 143 E CB -0.892 28.816 29.700 0.014 0.000 0.743 143 E HN 0.267 nan 8.360 nan 0.000 0.453 144 D N -1.019 119.439 120.400 0.097 0.000 2.194 144 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 144 D C 1.641 177.999 176.300 0.097 0.000 0.964 144 D CA 0.577 54.665 54.000 0.146 0.000 0.846 144 D CB 0.039 41.083 40.800 0.406 0.000 0.962 144 D HN 0.112 nan 8.370 nan 0.000 0.490 145 M N 0.232 119.897 119.600 0.110 0.000 2.175 145 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 145 M C 2.084 178.420 176.300 0.061 0.000 1.063 145 M CA 1.046 56.404 55.300 0.096 0.000 1.119 145 M CB -1.305 31.361 32.600 0.110 0.000 1.377 145 M HN -0.103 nan 8.290 nan 0.000 0.415 146 T N 0.190 114.766 114.554 0.036 0.000 2.867 146 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 146 T C 2.032 176.656 174.700 -0.127 0.000 1.057 146 T CA 1.070 63.178 62.100 0.013 0.000 1.136 146 T CB -0.078 68.798 68.868 0.014 0.000 0.874 146 T HN 0.367 nan 8.240 nan 0.000 0.466 147 R N 0.126 120.511 120.500 -0.192 0.000 2.075 147 R HA 0.034 4.374 4.340 -0.000 0.000 0.232 147 R C 2.365 178.463 176.300 -0.337 0.000 1.126 147 R CA 0.934 56.795 56.100 -0.398 0.000 0.963 147 R CB -0.487 29.344 30.300 -0.782 0.000 0.858 147 R HN 0.288 nan 8.270 nan 0.000 0.435 148 L N 0.743 121.876 121.223 -0.149 0.000 1.961 148 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 148 L C 2.482 179.387 176.870 0.058 0.000 1.075 148 L CA 2.509 57.376 54.840 0.045 0.000 0.749 148 L CB -1.018 41.111 42.059 0.117 0.000 0.890 148 L HN 0.278 nan 8.230 nan 0.000 0.433 149 T N -1.566 113.037 114.554 0.083 0.000 2.685 149 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 149 T C 1.901 176.685 174.700 0.141 0.000 1.034 149 T CA 1.929 64.126 62.100 0.162 0.000 1.149 149 T CB -1.018 67.997 68.868 0.246 0.000 0.860 149 T HN 0.330 nan 8.240 nan 0.000 0.449 150 L N 1.780 122.943 121.223 -0.101 0.000 2.005 150 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 150 L C 2.076 178.952 176.870 0.010 0.000 1.072 150 L CA 2.122 56.774 54.840 -0.314 0.000 0.744 150 L CB -1.028 40.597 42.059 -0.724 0.000 0.895 150 L HN 0.123 nan 8.230 nan 0.000 0.433 151 D N -1.279 119.154 120.400 0.054 0.000 2.178 151 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 151 D C 2.034 178.484 176.300 0.251 0.000 0.980 151 D CA 1.591 55.729 54.000 0.231 0.000 0.842 151 D CB -0.017 40.877 40.800 0.158 0.000 0.948 151 D HN 0.392 nan 8.370 nan 0.000 0.472 152 T N 0.515 115.196 114.554 0.213 0.000 2.737 152 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 152 T C 1.854 176.750 174.700 0.326 0.000 1.038 152 T CA 0.281 62.518 62.100 0.228 0.000 1.144 152 T CB -0.054 68.922 68.868 0.180 0.000 0.866 152 T HN 0.106 nan 8.240 nan 0.000 0.434 153 I N 1.612 122.412 120.570 0.383 0.000 2.315 153 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 153 I C 2.584 178.943 176.117 0.402 0.000 1.117 153 I CA 1.242 62.782 61.300 0.400 0.000 1.404 153 I CB -1.323 36.924 38.000 0.412 0.000 1.071 153 I HN 0.306 nan 8.210 nan 0.000 0.419 154 G N 0.736 109.835 108.800 0.499 0.000 2.418 154 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 154 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 154 G C 1.638 176.714 174.900 0.294 0.000 1.158 154 G CA 0.793 46.197 45.100 0.507 0.000 0.771 154 G HN 0.383 nan 8.290 nan 0.000 0.545 155 L N 0.550 121.903 121.223 0.217 0.000 2.007 155 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 155 L C 2.871 179.820 176.870 0.131 0.000 1.073 155 L CA 1.687 56.612 54.840 0.142 0.000 0.744 155 L CB -0.860 41.277 42.059 0.131 0.000 0.898 155 L HN 0.250 nan 8.230 nan 0.000 0.435 156 C N -0.072 119.312 119.300 0.139 0.000 2.429 156 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 156 C C 2.555 177.481 174.990 -0.107 0.000 1.262 156 C CA 0.824 59.885 59.018 0.073 0.000 1.733 156 C CB -1.851 25.915 27.740 0.044 0.000 2.010 156 C HN 0.766 nan 8.230 nan 0.000 0.483 157 G N -2.110 106.554 108.800 -0.227 0.000 2.838 157 G HA2 0.194 4.154 3.960 -0.000 0.000 0.210 157 G HA3 0.194 4.154 3.960 -0.000 0.000 0.210 157 G C 0.845 175.068 174.900 -1.129 0.000 1.153 157 G CA 0.367 45.049 45.100 -0.697 0.000 0.778 157 G HN 0.538 nan 8.290 nan 0.000 0.539 158 F N -1.688 118.259 119.950 -0.006 0.000 3.031 158 F HA 0.285 4.812 4.527 -0.000 0.000 0.365 158 F C 0.756 176.561 175.800 0.007 0.000 1.128 158 F CA -0.799 57.186 58.000 -0.024 0.000 1.068 158 F CB -0.070 38.896 39.000 -0.058 0.000 1.280 158 F HN 0.061 nan 8.300 nan 0.000 0.529 159 N N 0.999 119.786 118.700 0.145 0.000 2.740 159 N HA -0.308 4.432 4.740 -0.000 0.000 0.248 159 N C -1.107 174.479 175.510 0.126 0.000 1.062 159 N CA 0.480 53.593 53.050 0.105 0.000 0.704 159 N CB -1.445 37.084 38.487 0.071 0.000 0.968 159 N HN 0.479 nan 8.380 nan 0.000 0.547 160 Y N 0.232 120.500 120.300 -0.054 0.000 2.350 160 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 160 Y C -0.072 175.659 175.900 -0.282 0.000 0.961 160 Y CA -1.067 56.911 58.100 -0.203 0.000 1.100 160 Y CB 1.008 39.258 38.460 -0.349 0.000 1.179 160 Y HN 0.061 nan 8.280 nan 0.000 0.454 161 R N 5.657 125.722 120.500 -0.725 0.000 2.196 161 R HA 0.217 4.557 4.340 -0.000 0.000 0.340 161 R C -0.096 175.834 176.300 -0.616 0.000 1.043 161 R CA -0.180 55.629 56.100 -0.485 0.000 0.883 161 R CB 0.349 30.483 30.300 -0.278 0.000 1.078 161 R HN 0.742 nan 8.270 nan 0.000 0.462 162 F N 1.215 121.053 119.950 -0.188 0.000 2.456 162 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 162 F C 0.678 176.505 175.800 0.045 0.000 1.104 162 F CA 0.141 58.105 58.000 -0.059 0.000 1.435 162 F CB 0.022 38.978 39.000 -0.073 0.000 1.078 162 F HN 0.511 nan 8.300 nan 0.000 0.546 163 N N 0.458 119.276 118.700 0.198 0.000 2.688 163 N HA -0.201 4.539 4.740 -0.000 0.000 0.258 163 N C 0.962 176.649 175.510 0.296 0.000 1.016 163 N CA 0.833 54.043 53.050 0.267 0.000 0.747 163 N CB -1.245 37.306 38.487 0.107 0.000 0.895 163 N HN 0.129 nan 8.380 nan 0.000 0.543 164 S N -0.964 114.826 115.700 0.150 0.000 2.481 164 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 164 S C 1.169 175.676 174.600 -0.155 0.000 0.996 164 S CA 0.312 58.490 58.200 -0.037 0.000 0.942 164 S CB -0.001 63.059 63.200 -0.233 0.000 0.768 164 S HN 0.431 nan 8.310 nan 0.000 0.520 165 F N -0.112 119.886 119.950 0.080 0.000 2.811 165 F HA 0.232 4.759 4.527 -0.000 0.000 0.301 165 F C 0.593 176.241 175.800 -0.253 0.000 1.151 165 F CA -0.018 57.924 58.000 -0.096 0.000 1.412 165 F CB -0.231 38.663 39.000 -0.177 0.000 1.113 165 F HN 0.227 nan 8.300 nan 0.000 0.579 166 Y N -0.705 119.678 120.300 0.138 0.000 2.584 166 Y HA 0.328 4.878 4.550 -0.000 0.000 0.254 166 Y C 0.387 176.316 175.900 0.048 0.000 1.177 166 Y CA -0.434 57.719 58.100 0.087 0.000 1.216 166 Y CB 0.172 38.672 38.460 0.066 0.000 1.172 166 Y HN -0.274 nan 8.280 nan 0.000 0.529 167 R N -0.029 120.547 120.500 0.126 0.000 2.599 167 R HA 0.176 4.516 4.340 -0.000 0.000 0.295 167 R C 0.318 176.634 176.300 0.027 0.000 0.963 167 R CA -0.557 55.582 56.100 0.065 0.000 0.883 167 R CB 1.480 31.808 30.300 0.047 0.000 1.171 167 R HN 0.035 nan 8.270 nan 0.000 0.450 168 D N 1.674 122.084 120.400 0.016 0.000 2.117 168 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 168 D C -0.065 176.230 176.300 -0.007 0.000 0.982 168 D CA 1.486 55.487 54.000 0.002 0.000 0.828 168 D CB 0.700 41.499 40.800 -0.002 0.000 0.967 168 D HN 0.561 nan 8.370 nan 0.000 0.464 169 Q N 0.260 120.053 119.800 -0.011 0.000 2.387 169 Q HA 0.580 4.919 4.340 -0.000 0.000 0.273 169 Q C -2.751 173.239 176.000 -0.017 0.000 1.089 169 Q CA -2.153 53.640 55.803 -0.017 0.000 0.824 169 Q CB 1.214 29.941 28.738 -0.019 0.000 1.367 169 Q HN -0.267 nan 8.270 nan 0.000 0.443 170 P HA -0.196 nan 4.420 nan 0.000 0.261 170 P C -0.594 176.723 177.300 0.028 0.000 1.158 170 P CA 0.609 63.704 63.100 -0.009 0.000 0.758 170 P CB 0.164 31.851 31.700 -0.022 0.000 0.763 171 H N 6.337 125.377 119.070 -0.050 0.000 3.115 171 H HA -0.058 4.498 4.556 -0.000 0.000 0.324 171 H C -1.351 173.980 175.328 0.004 0.000 1.007 171 H CA -0.995 55.048 56.048 -0.008 0.000 1.385 171 H CB 0.235 29.985 29.762 -0.019 0.000 1.351 171 H HN 0.314 nan 8.280 nan 0.000 0.592 172 P HA -0.233 nan 4.420 nan 0.000 0.218 172 P C 1.486 178.921 177.300 0.226 0.000 1.152 172 P CA 1.524 64.676 63.100 0.087 0.000 0.857 172 P CB -0.222 31.466 31.700 -0.021 0.000 0.787 173 F N -0.033 120.146 119.950 0.381 0.000 2.134 173 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 173 F C 1.952 177.727 175.800 -0.041 0.000 1.097 173 F CA 1.415 59.455 58.000 0.066 0.000 1.264 173 F CB -0.665 38.241 39.000 -0.156 0.000 1.001 173 F HN -0.229 nan 8.300 nan 0.000 0.479 174 I N 0.530 121.049 120.570 -0.084 0.000 2.226 174 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 174 I C 2.496 178.497 176.117 -0.192 0.000 1.100 174 I CA 1.065 62.260 61.300 -0.175 0.000 1.374 174 I CB -1.256 36.708 38.000 -0.061 0.000 1.057 174 I HN 0.176 nan 8.210 nan 0.000 0.413 175 I N 0.702 121.200 120.570 -0.120 0.000 2.208 175 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 175 I C 2.606 178.610 176.117 -0.189 0.000 1.097 175 I CA 1.369 62.596 61.300 -0.121 0.000 1.363 175 I CB -1.250 36.704 38.000 -0.076 0.000 1.051 175 I HN 0.176 nan 8.210 nan 0.000 0.413 176 S N 0.323 115.873 115.700 -0.251 0.000 2.387 176 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 176 S C 1.971 176.298 174.600 -0.455 0.000 1.026 176 S CA 0.967 58.969 58.200 -0.330 0.000 0.972 176 S CB -0.213 62.797 63.200 -0.316 0.000 0.814 176 S HN 0.435 nan 8.310 nan 0.000 0.477 177 M N 1.407 120.670 119.600 -0.562 0.000 2.059 177 M HA -0.077 4.403 4.480 -0.000 0.000 0.259 177 M C 2.162 178.263 176.300 -0.332 0.000 1.072 177 M CA 1.690 56.667 55.300 -0.538 0.000 1.117 177 M CB -0.349 31.903 32.600 -0.581 0.000 1.320 177 M HN 0.321 nan 8.290 nan 0.000 0.408 178 I N -0.093 120.332 120.570 -0.242 0.000 2.454 178 I HA -0.324 3.846 4.170 -0.000 0.000 0.254 178 I C 2.440 178.462 176.117 -0.159 0.000 1.156 178 I CA 1.423 62.629 61.300 -0.158 0.000 1.433 178 I CB -0.215 37.718 38.000 -0.112 0.000 1.082 178 I HN 0.409 nan 8.210 nan 0.000 0.432 179 R N 0.543 120.920 120.500 -0.205 0.000 2.093 179 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 179 R C 2.284 178.445 176.300 -0.231 0.000 1.101 179 R CA 1.222 57.209 56.100 -0.188 0.000 0.979 179 R CB -0.211 29.975 30.300 -0.190 0.000 0.877 179 R HN 0.426 nan 8.270 nan 0.000 0.441 180 A N 0.880 123.468 122.820 -0.386 0.000 1.898 180 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 180 A C 2.096 179.571 177.584 -0.182 0.000 1.181 180 A CA 1.017 52.721 52.037 -0.554 0.000 0.620 180 A CB -0.478 17.899 19.000 -1.038 0.000 0.819 180 A HN 0.319 nan 8.150 nan 0.000 0.442 181 L N -0.741 120.408 121.223 -0.124 0.000 2.093 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 181 L C 2.360 179.240 176.870 0.016 0.000 1.085 181 L CA 1.717 56.566 54.840 0.014 0.000 0.755 181 L CB -0.526 41.521 42.059 -0.021 0.000 0.904 181 L HN 0.429 nan 8.230 nan 0.000 0.435 182 D N -0.025 120.355 120.400 -0.033 0.000 2.117 182 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 182 D C 2.041 178.333 176.300 -0.013 0.000 0.982 182 D CA 0.982 54.966 54.000 -0.028 0.000 0.828 182 D CB 0.213 40.982 40.800 -0.051 0.000 0.967 182 D HN 0.165 nan 8.370 nan 0.000 0.464 183 E N -0.202 120.002 120.200 0.006 0.000 2.085 183 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 183 E C 2.024 178.631 176.600 0.012 0.000 0.994 183 E CA 1.156 57.578 56.400 0.037 0.000 0.801 183 E CB -0.401 29.421 29.700 0.203 0.000 0.743 183 E HN 0.198 nan 8.360 nan 0.000 0.453 184 V N 0.963 120.945 119.914 0.112 0.000 2.295 184 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 184 V C 2.563 178.709 176.094 0.087 0.000 1.049 184 V CA 2.167 64.532 62.300 0.107 0.000 1.024 184 V CB -0.593 31.397 31.823 0.279 0.000 0.648 184 V HN 0.451 nan 8.190 nan 0.000 0.447 185 M N 0.045 119.691 119.600 0.077 0.000 2.117 185 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 185 M C 2.118 178.434 176.300 0.027 0.000 1.065 185 M CA 1.882 57.223 55.300 0.067 0.000 1.114 185 M CB -0.379 32.243 32.600 0.037 0.000 1.361 185 M HN 0.363 nan 8.290 nan 0.000 0.408 186 N N 0.761 119.444 118.700 -0.028 0.000 2.331 186 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 186 N C 1.545 176.981 175.510 -0.124 0.000 1.019 186 N CA 0.984 53.991 53.050 -0.071 0.000 0.881 186 N CB -0.151 38.276 38.487 -0.100 0.000 0.972 186 N HN 0.442 nan 8.380 nan 0.000 0.435 187 K N 0.669 120.954 120.400 -0.191 0.000 2.283 187 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 187 K C 1.779 178.334 176.600 -0.076 0.000 1.048 187 K CA 0.432 56.514 56.287 -0.342 0.000 0.948 187 K CB 0.065 32.072 32.500 -0.822 0.000 0.742 187 K HN 0.180 nan 8.250 nan 0.000 0.458 188 L N 0.576 121.876 121.223 0.129 0.000 2.465 188 L HA -0.127 4.212 4.340 -0.000 0.000 0.224 188 L C 2.330 179.299 176.870 0.164 0.000 1.145 188 L CA 0.489 55.490 54.840 0.269 0.000 0.834 188 L CB -0.165 42.035 42.059 0.235 0.000 0.944 188 L HN 0.243 nan 8.230 nan 0.000 0.451 189 Q N 0.227 120.072 119.800 0.075 0.000 2.178 189 Q HA 0.072 4.411 4.340 -0.000 0.000 0.195 189 Q C 0.569 176.603 176.000 0.057 0.000 0.960 189 Q CA 0.214 56.053 55.803 0.060 0.000 0.843 189 Q CB 0.075 28.823 28.738 0.017 0.000 0.927 189 Q HN 0.390 nan 8.270 nan 0.000 0.487 190 R N 1.033 121.531 120.500 -0.004 0.000 2.695 190 R HA -0.115 4.225 4.340 -0.000 0.000 0.304 190 R C 1.045 177.418 176.300 0.122 0.000 0.836 190 R CA 0.247 56.371 56.100 0.041 0.000 1.135 190 R CB -0.008 30.240 30.300 -0.088 0.000 0.882 190 R HN 0.244 nan 8.270 nan 0.000 0.413 191 A N 4.185 127.096 122.820 0.152 0.000 1.970 191 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 191 A C 0.519 178.175 177.584 0.120 0.000 1.170 191 A CA 0.835 52.943 52.037 0.119 0.000 0.645 191 A CB 0.263 19.322 19.000 0.099 0.000 0.816 191 A HN 0.717 nan 8.150 nan 0.000 0.447 192 N N -0.742 118.053 118.700 0.158 0.000 2.725 192 N HA 0.228 4.968 4.740 -0.000 0.000 0.248 192 N C -2.597 173.025 175.510 0.187 0.000 1.402 192 N CA -0.924 52.199 53.050 0.122 0.000 0.766 192 N CB 1.145 39.663 38.487 0.052 0.000 1.223 192 N HN -0.032 nan 8.380 nan 0.000 0.515 193 P HA -0.133 nan 4.420 nan 0.000 0.220 193 P C 0.065 177.478 177.300 0.188 0.000 1.142 193 P CA 1.553 64.776 63.100 0.205 0.000 0.801 193 P CB 0.378 32.126 31.700 0.080 0.000 0.764 194 D N -3.096 117.368 120.400 0.107 0.000 2.433 194 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 194 D C 0.017 176.321 176.300 0.006 0.000 1.114 194 D CA -0.134 53.901 54.000 0.057 0.000 0.837 194 D CB -0.164 40.657 40.800 0.035 0.000 0.984 194 D HN 0.070 nan 8.370 nan 0.000 0.505 195 D N 0.675 121.047 120.400 -0.046 0.000 2.458 195 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 195 D C -1.346 174.835 176.300 -0.197 0.000 1.146 195 D CA -1.641 52.276 54.000 -0.139 0.000 0.877 195 D CB 1.197 41.871 40.800 -0.209 0.000 1.176 195 D HN -0.117 nan 8.370 nan 0.000 0.461 196 P HA -0.368 nan 4.420 nan 0.000 0.227 196 P C 1.004 178.227 177.300 -0.128 0.000 1.141 196 P CA 2.793 65.834 63.100 -0.098 0.000 0.964 196 P CB 0.027 31.680 31.700 -0.077 0.000 0.784 197 A N -1.668 121.017 122.820 -0.225 0.000 1.984 197 A HA -0.278 4.042 4.320 -0.000 0.000 0.224 197 A C 1.774 179.327 177.584 -0.052 0.000 1.256 197 A CA 2.240 54.148 52.037 -0.215 0.000 0.679 197 A CB -2.193 16.569 19.000 -0.396 0.000 0.829 197 A HN 0.432 nan 8.150 nan 0.000 0.483 198 Y N -0.576 119.715 120.300 -0.015 0.000 2.547 198 Y HA 0.078 4.628 4.550 -0.000 0.000 0.325 198 Y C 1.179 177.067 175.900 -0.019 0.000 1.165 198 Y CA -0.332 57.755 58.100 -0.022 0.000 1.300 198 Y CB -0.127 38.311 38.460 -0.037 0.000 1.126 198 Y HN 0.293 nan 8.280 nan 0.000 0.513 199 D N 0.448 120.909 120.400 0.101 0.000 2.277 199 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 199 D C 2.013 178.349 176.300 0.060 0.000 0.962 199 D CA 0.841 54.877 54.000 0.060 0.000 0.865 199 D CB 0.236 41.053 40.800 0.028 0.000 0.939 199 D HN 0.337 nan 8.370 nan 0.000 0.510 200 E N 0.849 121.090 120.200 0.069 0.000 2.046 200 E HA -0.099 4.250 4.350 -0.000 0.000 0.190 200 E C 1.397 178.032 176.600 0.058 0.000 0.982 200 E CA 1.285 57.718 56.400 0.054 0.000 0.800 200 E CB -0.181 29.550 29.700 0.052 0.000 0.756 200 E HN 0.342 nan 8.360 nan 0.000 0.449 201 N N 0.204 118.945 118.700 0.070 0.000 2.036 201 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 201 N C 1.785 177.348 175.510 0.089 0.000 1.037 201 N CA 1.429 54.514 53.050 0.058 0.000 0.855 201 N CB -0.178 38.314 38.487 0.009 0.000 1.033 201 N HN 0.087 nan 8.380 nan 0.000 0.423 202 K N 1.045 121.483 120.400 0.063 0.000 2.026 202 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 202 K C 2.270 178.928 176.600 0.097 0.000 1.048 202 K CA 0.833 57.155 56.287 0.057 0.000 0.929 202 K CB -0.176 32.340 32.500 0.026 0.000 0.713 202 K HN 0.198 nan 8.250 nan 0.000 0.439 203 R N 1.668 122.210 120.500 0.070 0.000 2.096 203 R HA -0.255 4.085 4.340 -0.000 0.000 0.240 203 R C 2.242 178.579 176.300 0.062 0.000 1.139 203 R CA 2.150 58.285 56.100 0.059 0.000 0.952 203 R CB -0.236 30.088 30.300 0.041 0.000 0.854 203 R HN 0.281 nan 8.270 nan 0.000 0.436 204 Q N -0.784 119.053 119.800 0.060 0.000 2.230 204 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 204 Q C 1.848 177.864 176.000 0.028 0.000 0.963 204 Q CA 1.164 56.984 55.803 0.030 0.000 0.866 204 Q CB -0.103 28.642 28.738 0.012 0.000 0.931 204 Q HN 0.413 nan 8.270 nan 0.000 0.452 205 F N 1.072 120.986 119.950 -0.059 0.000 2.113 205 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 205 F C 2.060 177.821 175.800 -0.065 0.000 1.103 205 F CA 1.545 59.497 58.000 -0.080 0.000 1.248 205 F CB 0.013 38.974 39.000 -0.065 0.000 0.999 205 F HN 0.107 nan 8.300 nan 0.000 0.475 206 Q N 0.413 120.354 119.800 0.235 0.000 2.170 206 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 206 Q C 2.153 178.173 176.000 0.034 0.000 0.976 206 Q CA 1.761 57.653 55.803 0.149 0.000 0.858 206 Q CB -0.437 28.377 28.738 0.125 0.000 0.907 206 Q HN 0.605 nan 8.270 nan 0.000 0.433 207 E N 0.248 120.448 120.200 -0.001 0.000 2.006 207 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 207 E C 1.141 177.685 176.600 -0.094 0.000 0.993 207 E CA 1.211 57.590 56.400 -0.034 0.000 0.808 207 E CB 0.018 29.701 29.700 -0.030 0.000 0.764 207 E HN 0.308 nan 8.360 nan 0.000 0.449 208 D N 0.656 120.947 120.400 -0.180 0.000 2.158 208 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 208 D C 2.100 178.224 176.300 -0.292 0.000 0.995 208 D CA 1.098 54.934 54.000 -0.273 0.000 0.846 208 D CB -0.204 40.344 40.800 -0.420 0.000 0.941 208 D HN 0.345 nan 8.370 nan 0.000 0.456 209 I N 0.782 121.173 120.570 -0.299 0.000 2.226 209 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 209 I C 2.559 178.649 176.117 -0.045 0.000 1.100 209 I CA 0.937 62.117 61.300 -0.199 0.000 1.374 209 I CB -0.210 37.748 38.000 -0.071 0.000 1.057 209 I HN -0.058 nan 8.210 nan 0.000 0.413 210 K N 1.021 121.409 120.400 -0.021 0.000 2.057 210 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 210 K C 2.094 178.711 176.600 0.028 0.000 1.049 210 K CA 1.399 57.698 56.287 0.020 0.000 0.931 210 K CB 0.044 32.555 32.500 0.018 0.000 0.714 210 K HN 0.117 nan 8.250 nan 0.000 0.440 211 V N 1.673 121.589 119.914 0.004 0.000 2.255 211 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 211 V C 2.434 178.605 176.094 0.129 0.000 1.051 211 V CA 2.143 64.470 62.300 0.045 0.000 1.018 211 V CB -0.455 31.368 31.823 0.001 0.000 0.641 211 V HN 0.398 nan 8.190 nan 0.000 0.445 212 M N -0.040 119.632 119.600 0.121 0.000 2.080 212 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 212 M C 2.257 178.679 176.300 0.204 0.000 1.068 212 M CA 1.889 57.372 55.300 0.305 0.000 1.109 212 M CB -0.752 31.978 32.600 0.217 0.000 1.342 212 M HN 0.428 nan 8.290 nan 0.000 0.405 213 N N 0.620 119.397 118.700 0.127 0.000 2.043 213 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 213 N C 1.296 176.836 175.510 0.050 0.000 1.037 213 N CA 1.535 54.639 53.050 0.091 0.000 0.851 213 N CB -0.617 37.922 38.487 0.087 0.000 1.027 213 N HN 0.371 nan 8.380 nan 0.000 0.422 214 D N 1.120 121.553 120.400 0.055 0.000 2.172 214 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 214 D C 2.074 178.383 176.300 0.015 0.000 0.999 214 D CA 0.655 54.676 54.000 0.036 0.000 0.856 214 D CB -0.182 40.649 40.800 0.052 0.000 0.934 214 D HN 0.135 nan 8.370 nan 0.000 0.453 215 L N 0.689 121.938 121.223 0.043 0.000 2.017 215 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 215 L C 2.385 179.145 176.870 -0.184 0.000 1.073 215 L CA 1.255 56.079 54.840 -0.026 0.000 0.745 215 L CB -0.411 41.654 42.059 0.010 0.000 0.894 215 L HN -0.136 nan 8.230 nan 0.000 0.432 216 V N -0.125 119.706 119.914 -0.138 0.000 2.261 216 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 216 V C 2.248 178.237 176.094 -0.174 0.000 1.047 216 V CA 2.012 64.199 62.300 -0.189 0.000 1.015 216 V CB -0.987 30.787 31.823 -0.082 0.000 0.642 216 V HN 0.423 nan 8.190 nan 0.000 0.446 217 D N 0.039 120.380 120.400 -0.098 0.000 2.126 217 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 217 D C 2.167 178.398 176.300 -0.115 0.000 1.001 217 D CA 1.821 55.773 54.000 -0.080 0.000 0.841 217 D CB -0.287 40.490 40.800 -0.038 0.000 0.949 217 D HN 0.406 nan 8.370 nan 0.000 0.446 218 K N -0.091 120.223 120.400 -0.143 0.000 2.209 218 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 218 K C 1.940 178.354 176.600 -0.309 0.000 1.048 218 K CA 0.683 56.868 56.287 -0.170 0.000 0.940 218 K CB 0.019 32.441 32.500 -0.130 0.000 0.729 218 K HN 0.171 nan 8.250 nan 0.000 0.451 219 I N 1.181 121.480 120.570 -0.452 0.000 2.277 219 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 219 I C 1.845 177.811 176.117 -0.251 0.000 1.094 219 I CA 0.771 61.748 61.300 -0.538 0.000 1.393 219 I CB -0.133 37.459 38.000 -0.680 0.000 1.078 219 I HN 0.182 nan 8.210 nan 0.000 0.417 220 I N -1.195 119.262 120.570 -0.188 0.000 3.605 220 I HA 0.113 4.283 4.170 -0.000 0.000 0.301 220 I C 1.843 177.915 176.117 -0.074 0.000 1.267 220 I CA 0.549 61.790 61.300 -0.099 0.000 1.236 220 I CB -0.427 37.527 38.000 -0.078 0.000 1.010 220 I HN 0.033 nan 8.210 nan 0.000 0.491 221 A N 0.721 123.487 122.820 -0.089 0.000 2.026 221 A HA 0.071 4.391 4.320 -0.000 0.000 0.201 221 A C 1.694 179.256 177.584 -0.035 0.000 1.318 221 A CA 0.424 52.428 52.037 -0.054 0.000 0.857 221 A CB -0.193 18.775 19.000 -0.053 0.000 0.939 221 A HN 0.322 nan 8.150 nan 0.000 0.476 222 D N -0.188 120.186 120.400 -0.043 0.000 2.117 222 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 222 D C 2.105 178.412 176.300 0.012 0.000 0.982 222 D CA 1.302 55.307 54.000 0.009 0.000 0.828 222 D CB 0.066 40.908 40.800 0.071 0.000 0.967 222 D HN 0.319 nan 8.370 nan 0.000 0.464 223 R N 1.031 121.531 120.500 -0.000 0.000 2.075 223 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 223 R C 1.855 178.154 176.300 -0.001 0.000 1.126 223 R CA 1.233 57.338 56.100 0.008 0.000 0.963 223 R CB -0.124 30.183 30.300 0.010 0.000 0.858 223 R HN -0.043 nan 8.270 nan 0.000 0.435 224 K N -0.656 119.738 120.400 -0.010 0.000 2.163 224 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 224 K C 0.049 176.645 176.600 -0.007 0.000 1.048 224 K CA 1.683 57.964 56.287 -0.011 0.000 0.928 224 K CB -0.157 32.334 32.500 -0.015 0.000 0.716 224 K HN 0.343 nan 8.250 nan 0.000 0.459 225 A N 0.628 123.446 122.820 -0.003 0.000 3.415 225 A HA 0.317 4.637 4.320 -0.000 0.000 0.244 225 A C -0.653 176.931 177.584 0.001 0.000 0.988 225 A CA -0.614 51.422 52.037 -0.002 0.000 0.991 225 A CB 0.607 19.605 19.000 -0.003 0.000 1.240 225 A HN 0.119 nan 8.150 nan 0.000 0.541 226 S N -1.034 114.668 115.700 0.002 0.000 2.851 226 S HA 0.703 5.173 4.470 -0.000 0.000 0.313 226 S C 0.653 175.254 174.600 0.002 0.000 1.163 226 S CA -0.228 57.974 58.200 0.004 0.000 0.850 226 S CB 0.522 63.728 63.200 0.010 0.000 1.245 226 S HN 1.190 nan 8.310 nan 0.000 0.558 227 G N 1.597 110.398 108.800 0.002 0.000 2.686 227 G HA2 0.183 4.143 3.960 -0.000 0.000 0.280 227 G HA3 0.183 4.143 3.960 -0.000 0.000 0.280 227 G C 0.445 175.345 174.900 -0.001 0.000 0.666 227 G CA -0.266 44.834 45.100 -0.001 0.000 2.114 227 G HN 0.701 nan 8.290 nan 0.000 0.553 228 E N 0.769 120.968 120.200 -0.003 0.000 2.335 228 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 228 E C 0.770 177.363 176.600 -0.011 0.000 1.150 228 E CA -0.103 56.294 56.400 -0.006 0.000 1.001 228 E CB 0.246 29.942 29.700 -0.007 0.000 1.127 228 E HN 0.366 nan 8.360 nan 0.000 0.462 229 Q N 1.296 121.089 119.800 -0.011 0.000 2.253 229 Q HA 0.052 4.392 4.340 -0.000 0.000 0.210 229 Q C 0.047 176.036 176.000 -0.018 0.000 0.907 229 Q CA 0.158 55.952 55.803 -0.015 0.000 0.948 229 Q CB 0.626 29.356 28.738 -0.013 0.000 1.033 229 Q HN 0.352 nan 8.270 nan 0.000 0.471 230 S N -0.529 115.161 115.700 -0.017 0.000 2.509 230 S HA 0.356 4.826 4.470 -0.000 0.000 0.297 230 S C -0.423 174.157 174.600 -0.033 0.000 1.118 230 S CA -0.846 57.343 58.200 -0.020 0.000 1.074 230 S CB 2.274 65.471 63.200 -0.005 0.000 1.038 230 S HN 0.034 nan 8.310 nan 0.000 0.498 231 D N 2.238 122.609 120.400 -0.048 0.000 2.460 231 D HA 0.260 4.900 4.640 -0.000 0.000 0.268 231 D C -0.914 175.335 176.300 -0.085 0.000 1.153 231 D CA -0.280 53.678 54.000 -0.069 0.000 0.929 231 D CB 0.362 41.116 40.800 -0.076 0.000 1.015 231 D HN 0.769 nan 8.370 nan 0.000 0.502 232 D N 0.420 120.773 120.400 -0.080 0.000 2.627 232 D HA 0.086 4.726 4.640 -0.000 0.000 0.259 232 D C 1.495 177.688 176.300 -0.178 0.000 1.164 232 D CA -0.766 53.185 54.000 -0.081 0.000 1.087 232 D CB 0.630 41.412 40.800 -0.030 0.000 1.217 232 D HN 0.057 nan 8.370 nan 0.000 0.630 233 L N -0.542 120.517 121.223 -0.273 0.000 2.021 233 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 233 L C 1.988 178.616 176.870 -0.404 0.000 1.074 233 L CA 1.689 56.260 54.840 -0.449 0.000 0.760 233 L CB -0.905 40.731 42.059 -0.704 0.000 0.889 233 L HN 0.587 nan 8.230 nan 0.000 0.433 234 L N -1.473 119.515 121.223 -0.392 0.000 2.141 234 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 234 L C 2.263 179.076 176.870 -0.095 0.000 1.094 234 L CA 2.108 56.855 54.840 -0.155 0.000 0.763 234 L CB -0.872 41.216 42.059 0.048 0.000 0.908 234 L HN 0.322 nan 8.230 nan 0.000 0.437 235 T N -0.426 114.062 114.554 -0.111 0.000 2.614 235 T HA -0.223 4.127 4.350 -0.000 0.000 0.263 235 T C 1.523 176.169 174.700 -0.090 0.000 1.055 235 T CA 1.748 63.800 62.100 -0.081 0.000 1.162 235 T CB -0.226 68.594 68.868 -0.079 0.000 0.863 235 T HN 0.461 nan 8.240 nan 0.000 0.414 236 Q N 0.057 119.785 119.800 -0.121 0.000 2.547 236 Q HA 0.186 4.526 4.340 -0.000 0.000 0.217 236 Q C 1.679 177.609 176.000 -0.117 0.000 0.978 236 Q CA 0.379 56.111 55.803 -0.117 0.000 0.962 236 Q CB -0.181 28.473 28.738 -0.141 0.000 0.990 236 Q HN 0.505 nan 8.270 nan 0.000 0.538 237 M N -0.852 118.681 119.600 -0.112 0.000 2.514 237 M HA 0.081 4.561 4.480 -0.000 0.000 0.258 237 M C 1.116 177.385 176.300 -0.051 0.000 1.159 237 M CA 0.620 55.865 55.300 -0.092 0.000 1.116 237 M CB 0.756 33.298 32.600 -0.096 0.000 1.333 237 M HN 0.232 nan 8.290 nan 0.000 0.487 238 L N -1.062 120.133 121.223 -0.046 0.000 2.672 238 L HA 0.178 4.518 4.340 -0.000 0.000 0.236 238 L C 0.286 177.136 176.870 -0.034 0.000 1.092 238 L CA 0.119 54.940 54.840 -0.032 0.000 0.887 238 L CB 0.284 42.329 42.059 -0.024 0.000 1.168 238 L HN 0.143 nan 8.230 nan 0.000 0.502 239 N N 1.000 119.675 118.700 -0.043 0.000 2.553 239 N HA 0.271 5.011 4.740 -0.000 0.000 0.298 239 N C -0.082 175.400 175.510 -0.047 0.000 1.596 239 N CA 0.108 53.134 53.050 -0.041 0.000 0.910 239 N CB 1.648 40.111 38.487 -0.041 0.000 1.336 239 N HN 0.090 nan 8.380 nan 0.000 0.497 240 G N 0.337 109.108 108.800 -0.048 0.000 2.590 240 G HA2 0.533 4.493 3.960 -0.000 0.000 0.310 240 G HA3 0.533 4.493 3.960 -0.000 0.000 0.310 240 G C -0.601 174.275 174.900 -0.040 0.000 1.347 240 G CA -0.436 44.633 45.100 -0.052 0.000 0.963 240 G HN -0.051 nan 8.290 nan 0.000 0.494 241 K N 1.773 122.151 120.400 -0.036 0.000 2.345 241 K HA 0.242 4.562 4.320 -0.000 0.000 0.255 241 K C -1.264 175.319 176.600 -0.028 0.000 0.934 241 K CA -0.984 55.287 56.287 -0.027 0.000 0.801 241 K CB 2.607 35.094 32.500 -0.021 0.000 1.137 241 K HN 0.482 nan 8.250 nan 0.000 0.424 242 D N 3.744 124.131 120.400 -0.022 0.000 2.389 242 D HA 0.037 4.677 4.640 -0.000 0.000 0.263 242 D C -1.781 174.510 176.300 -0.014 0.000 1.255 242 D CA -1.887 52.100 54.000 -0.022 0.000 0.914 242 D CB 1.006 41.798 40.800 -0.013 0.000 1.116 242 D HN 0.154 nan 8.370 nan 0.000 0.502 243 P HA -0.084 nan 4.420 nan 0.000 0.238 243 P C 0.059 177.359 177.300 -0.001 0.000 1.175 243 P CA 0.745 63.839 63.100 -0.010 0.000 0.757 243 P CB 0.261 31.953 31.700 -0.014 0.000 0.839 244 E N -1.623 118.579 120.200 0.003 0.000 2.846 244 E HA 0.069 4.419 4.350 -0.000 0.000 0.211 244 E C 0.655 177.264 176.600 0.015 0.000 0.975 244 E CA 0.327 56.734 56.400 0.012 0.000 1.211 244 E CB -0.297 29.415 29.700 0.020 0.000 1.052 244 E HN 0.099 nan 8.360 nan 0.000 0.487 245 T N -5.705 108.855 114.554 0.010 0.000 3.177 245 T HA 0.247 4.597 4.350 -0.000 0.000 0.267 245 T C 1.609 176.314 174.700 0.007 0.000 0.858 245 T CA 0.236 62.343 62.100 0.012 0.000 0.846 245 T CB 0.129 69.007 68.868 0.017 0.000 1.256 245 T HN 0.318 nan 8.240 nan 0.000 0.601 246 G N 1.904 110.705 108.800 0.002 0.000 2.180 246 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 246 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 246 G C -0.277 174.622 174.900 -0.002 0.000 0.989 246 G CA 0.628 45.727 45.100 -0.002 0.000 0.692 246 G HN 0.738 nan 8.290 nan 0.000 0.526 247 E N 0.721 120.922 120.200 0.001 0.000 2.133 247 E HA 0.420 4.770 4.350 -0.000 0.000 0.274 247 E C -2.560 174.038 176.600 -0.002 0.000 0.930 247 E CA -1.998 54.404 56.400 0.002 0.000 0.770 247 E CB 1.906 31.611 29.700 0.009 0.000 1.104 247 E HN 0.192 nan 8.360 nan 0.000 0.403 248 P HA 0.138 nan 4.420 nan 0.000 0.278 248 P C -0.561 176.736 177.300 -0.005 0.000 1.266 248 P CA -0.564 62.530 63.100 -0.011 0.000 0.807 248 P CB 0.704 32.395 31.700 -0.015 0.000 1.094 249 L N 1.472 122.691 121.223 -0.006 0.000 2.455 249 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 249 L C 0.825 177.693 176.870 -0.003 0.000 1.174 249 L CA -0.111 54.731 54.840 0.003 0.000 0.869 249 L CB -0.445 41.618 42.059 0.007 0.000 1.130 249 L HN 0.477 nan 8.230 nan 0.000 0.474 250 D N 0.905 121.304 120.400 -0.001 0.000 2.369 250 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 250 D C 0.511 176.795 176.300 -0.028 0.000 1.271 250 D CA -0.561 53.431 54.000 -0.012 0.000 0.942 250 D CB 0.717 41.511 40.800 -0.009 0.000 1.129 250 D HN 0.387 nan 8.370 nan 0.000 0.476 251 D N 0.242 120.620 120.400 -0.036 0.000 2.087 251 D HA -0.134 4.506 4.640 -0.000 0.000 0.192 251 D C 2.311 178.554 176.300 -0.094 0.000 0.993 251 D CA 1.800 55.770 54.000 -0.051 0.000 0.828 251 D CB -0.944 39.830 40.800 -0.044 0.000 0.968 251 D HN 0.674 nan 8.370 nan 0.000 0.448 252 G N 0.981 109.708 108.800 -0.122 0.000 2.503 252 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.221 252 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.221 252 G C 1.453 176.130 174.900 -0.372 0.000 1.131 252 G CA 1.037 45.988 45.100 -0.248 0.000 0.756 252 G HN 0.290 nan 8.290 nan 0.000 0.572 253 N N 0.427 119.026 118.700 -0.169 0.000 2.173 253 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 253 N C 2.399 177.914 175.510 0.008 0.000 1.025 253 N CA 0.702 53.718 53.050 -0.056 0.000 0.852 253 N CB -0.101 38.408 38.487 0.037 0.000 0.998 253 N HN 0.351 nan 8.380 nan 0.000 0.427 254 I N 0.959 121.525 120.570 -0.007 0.000 2.248 254 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 254 I C 2.338 178.480 176.117 0.043 0.000 1.107 254 I CA 0.765 62.078 61.300 0.023 0.000 1.373 254 I CB -0.280 37.720 38.000 -0.001 0.000 1.055 254 I HN 0.131 nan 8.210 nan 0.000 0.418 255 S N -0.176 115.516 115.700 -0.014 0.000 2.343 255 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 255 S C 1.965 176.675 174.600 0.183 0.000 1.033 255 S CA 1.336 59.547 58.200 0.019 0.000 1.014 255 S CB -0.480 62.676 63.200 -0.074 0.000 0.915 255 S HN 0.419 nan 8.310 nan 0.000 0.435 256 Y N 1.696 122.058 120.300 0.104 0.000 2.207 256 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 256 Y C 2.930 178.937 175.900 0.177 0.000 1.156 256 Y CA 0.572 58.751 58.100 0.132 0.000 1.182 256 Y CB -0.135 38.395 38.460 0.117 0.000 0.979 256 Y HN 0.283 nan 8.280 nan 0.000 0.521 257 Q N 0.240 120.247 119.800 0.344 0.000 2.119 257 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 257 Q C 2.253 178.505 176.000 0.419 0.000 0.972 257 Q CA 1.271 57.294 55.803 0.368 0.000 0.847 257 Q CB -0.308 28.569 28.738 0.231 0.000 0.903 257 Q HN 0.636 nan 8.270 nan 0.000 0.433 258 I N 0.347 121.089 120.570 0.287 0.000 2.163 258 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 258 I C 2.330 178.578 176.117 0.219 0.000 1.081 258 I CA 0.975 62.408 61.300 0.221 0.000 1.353 258 I CB -0.389 37.577 38.000 -0.056 0.000 1.054 258 I HN 0.074 nan 8.210 nan 0.000 0.407 259 I N 0.516 121.217 120.570 0.217 0.000 2.335 259 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 259 I C 2.555 178.853 176.117 0.303 0.000 1.129 259 I CA 1.474 62.938 61.300 0.273 0.000 1.402 259 I CB -0.565 37.629 38.000 0.324 0.000 1.069 259 I HN 0.308 nan 8.210 nan 0.000 0.424 260 T N 0.602 115.342 114.554 0.310 0.000 2.701 260 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 260 T C 1.603 176.449 174.700 0.243 0.000 1.040 260 T CA 1.516 63.765 62.100 0.248 0.000 1.147 260 T CB -0.291 68.758 68.868 0.302 0.000 0.865 260 T HN 0.125 nan 8.240 nan 0.000 0.426 261 F N 0.965 121.048 119.950 0.222 0.000 2.234 261 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 261 F C 2.058 178.014 175.800 0.260 0.000 1.087 261 F CA 0.494 58.637 58.000 0.238 0.000 1.340 261 F CB -0.510 38.666 39.000 0.293 0.000 1.031 261 F HN 0.092 nan 8.300 nan 0.000 0.500 262 L N -0.789 120.693 121.223 0.431 0.000 2.141 262 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 262 L C 2.099 179.222 176.870 0.422 0.000 1.094 262 L CA 1.100 56.160 54.840 0.367 0.000 0.763 262 L CB -0.368 41.763 42.059 0.120 0.000 0.908 262 L HN 0.155 nan 8.230 nan 0.000 0.437 263 I N -0.824 119.916 120.570 0.283 0.000 2.368 263 I HA -0.099 4.071 4.170 -0.000 0.000 0.238 263 I C 2.633 178.683 176.117 -0.111 0.000 1.076 263 I CA 0.862 62.214 61.300 0.086 0.000 1.397 263 I CB -0.452 37.587 38.000 0.065 0.000 1.141 263 I HN 0.053 nan 8.210 nan 0.000 0.430 264 A N 0.871 123.625 122.820 -0.110 0.000 2.125 264 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 264 A C 2.127 179.680 177.584 -0.052 0.000 1.156 264 A CA 1.664 53.608 52.037 -0.156 0.000 0.671 264 A CB -1.166 17.722 19.000 -0.188 0.000 0.794 264 A HN 0.521 nan 8.150 nan 0.000 0.459 265 G N -1.865 106.956 108.800 0.035 0.000 3.088 265 G HA2 0.273 4.233 3.960 -0.000 0.000 0.212 265 G HA3 0.273 4.233 3.960 -0.000 0.000 0.212 265 G C 0.735 175.805 174.900 0.284 0.000 1.173 265 G CA 1.104 46.294 45.100 0.150 0.000 0.779 265 G HN 0.911 nan 8.290 nan 0.000 0.540 266 H N -2.837 116.329 119.070 0.160 0.000 2.129 266 H HA 0.127 4.683 4.556 -0.000 0.000 0.165 266 H C 1.728 177.124 175.328 0.112 0.000 0.928 266 H CA 0.765 56.907 56.048 0.155 0.000 0.904 266 H CB -0.146 29.698 29.762 0.136 0.000 0.940 266 H HN 0.049 nan 8.280 nan 0.000 0.394 267 E N 1.915 121.585 120.200 -0.884 0.000 2.068 267 E HA -0.224 4.126 4.350 -0.000 0.000 0.207 267 E C 2.096 178.651 176.600 -0.075 0.000 1.032 267 E CA 3.576 59.705 56.400 -0.452 0.000 0.839 267 E CB -0.745 28.691 29.700 -0.440 0.000 0.758 267 E HN 0.709 nan 8.360 nan 0.000 0.457 268 T N -3.360 111.176 114.554 -0.031 0.000 2.951 268 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 268 T C 1.929 176.715 174.700 0.144 0.000 1.073 268 T CA 1.397 63.542 62.100 0.075 0.000 1.134 268 T CB -0.633 68.289 68.868 0.090 0.000 0.884 268 T HN 0.109 nan 8.240 nan 0.000 0.479 269 T N 1.630 116.279 114.554 0.158 0.000 2.951 269 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 269 T C 2.221 177.029 174.700 0.181 0.000 1.073 269 T CA 1.114 63.332 62.100 0.197 0.000 1.134 269 T CB -0.406 68.595 68.868 0.223 0.000 0.884 269 T HN 0.495 nan 8.240 nan 0.000 0.479 270 S N 0.799 116.601 115.700 0.171 0.000 2.355 270 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 270 S C 2.419 177.098 174.600 0.132 0.000 1.031 270 S CA 1.574 59.867 58.200 0.155 0.000 0.993 270 S CB -0.797 62.506 63.200 0.171 0.000 0.859 270 S HN 0.566 nan 8.310 nan 0.000 0.453 271 G N 1.818 110.703 108.800 0.141 0.000 2.418 271 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 271 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 271 G C 1.383 176.472 174.900 0.315 0.000 1.158 271 G CA 1.112 46.319 45.100 0.177 0.000 0.771 271 G HN 0.497 nan 8.290 nan 0.000 0.545 272 L N 0.654 122.055 121.223 0.296 0.000 1.971 272 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 272 L C 2.774 179.814 176.870 0.284 0.000 1.072 272 L CA 1.652 56.677 54.840 0.309 0.000 0.758 272 L CB -0.717 41.481 42.059 0.233 0.000 0.889 272 L HN 0.232 nan 8.230 nan 0.000 0.433 273 L N -1.064 120.284 121.223 0.208 0.000 2.042 273 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 273 L C 2.486 179.462 176.870 0.177 0.000 1.076 273 L CA 1.527 56.473 54.840 0.177 0.000 0.749 273 L CB -0.681 41.464 42.059 0.143 0.000 0.893 273 L HN 0.303 nan 8.230 nan 0.000 0.432 274 S N -0.563 115.219 115.700 0.136 0.000 2.356 274 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 274 S C 1.766 176.371 174.600 0.009 0.000 1.032 274 S CA 1.288 59.530 58.200 0.071 0.000 1.005 274 S CB -0.360 62.786 63.200 -0.090 0.000 0.867 274 S HN 0.219 nan 8.310 nan 0.000 0.449 275 F N 1.991 121.985 119.950 0.075 0.000 2.171 275 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 275 F C 2.530 178.452 175.800 0.203 0.000 1.090 275 F CA 0.624 58.652 58.000 0.048 0.000 1.293 275 F CB -0.943 38.177 39.000 0.200 0.000 1.013 275 F HN 0.162 nan 8.300 nan 0.000 0.486 276 A N -0.035 123.037 122.820 0.420 0.000 1.865 276 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 276 A C 2.131 179.829 177.584 0.191 0.000 1.191 276 A CA 1.763 54.000 52.037 0.334 0.000 0.623 276 A CB -1.219 17.935 19.000 0.256 0.000 0.826 276 A HN 0.318 nan 8.150 nan 0.000 0.444 277 L N -1.511 119.805 121.223 0.155 0.000 2.131 277 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 277 L C 2.273 179.195 176.870 0.087 0.000 1.092 277 L CA 2.264 57.156 54.840 0.087 0.000 0.759 277 L CB -0.954 41.166 42.059 0.102 0.000 0.903 277 L HN 0.574 nan 8.230 nan 0.000 0.435 278 Y N -0.874 119.319 120.300 -0.178 0.000 2.114 278 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 278 Y C 2.124 177.755 175.900 -0.448 0.000 1.143 278 Y CA 1.969 59.665 58.100 -0.672 0.000 1.135 278 Y CB -0.575 37.241 38.460 -1.073 0.000 0.980 278 Y HN 0.167 nan 8.280 nan 0.000 0.499 279 F N 0.029 119.785 119.950 -0.322 0.000 2.234 279 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 279 F C 2.175 177.626 175.800 -0.582 0.000 1.087 279 F CA 1.139 58.725 58.000 -0.690 0.000 1.340 279 F CB -0.668 37.496 39.000 -1.392 0.000 1.031 279 F HN 0.089 nan 8.300 nan 0.000 0.500 280 L N -0.263 120.870 121.223 -0.150 0.000 2.056 280 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 280 L C 2.527 179.375 176.870 -0.035 0.000 1.078 280 L CA 1.295 56.124 54.840 -0.019 0.000 0.749 280 L CB -0.856 41.227 42.059 0.040 0.000 0.901 280 L HN 0.144 nan 8.230 nan 0.000 0.433 281 V N -3.434 116.426 119.914 -0.090 0.000 2.667 281 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 281 V C 2.089 178.109 176.094 -0.124 0.000 1.065 281 V CA 1.191 63.458 62.300 -0.054 0.000 1.083 281 V CB -0.567 31.262 31.823 0.010 0.000 0.692 281 V HN 0.307 nan 8.190 nan 0.000 0.468 282 K N 1.023 121.268 120.400 -0.259 0.000 2.426 282 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 282 K C 0.215 176.758 176.600 -0.095 0.000 1.028 282 K CA 0.215 56.361 56.287 -0.236 0.000 1.047 282 K CB -0.082 32.157 32.500 -0.434 0.000 0.821 282 K HN 0.545 nan 8.250 nan 0.000 0.513 283 N N 1.025 119.697 118.700 -0.047 0.000 2.733 283 N HA 0.139 4.879 4.740 -0.000 0.000 0.271 283 N C -2.403 173.131 175.510 0.041 0.000 1.720 283 N CA -1.217 51.861 53.050 0.046 0.000 0.803 283 N CB 1.663 40.262 38.487 0.187 0.000 1.208 283 N HN -0.186 nan 8.380 nan 0.000 0.498 284 P HA -0.243 nan 4.420 nan 0.000 0.219 284 P C 1.294 178.583 177.300 -0.019 0.000 1.161 284 P CA 1.635 64.684 63.100 -0.085 0.000 0.909 284 P CB 0.185 31.752 31.700 -0.222 0.000 0.793 285 H N -1.228 117.906 119.070 0.107 0.000 2.319 285 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 285 H C 2.034 177.446 175.328 0.140 0.000 1.092 285 H CA 1.374 57.484 56.048 0.103 0.000 1.302 285 H CB -1.332 28.483 29.762 0.088 0.000 1.373 285 H HN -0.002 nan 8.280 nan 0.000 0.497 286 V N 1.454 121.552 119.914 0.307 0.000 2.287 286 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 286 V C 2.766 179.068 176.094 0.347 0.000 1.053 286 V CA 1.615 64.135 62.300 0.366 0.000 1.027 286 V CB -0.911 31.171 31.823 0.431 0.000 0.646 286 V HN 0.194 nan 8.190 nan 0.000 0.447 287 L N 0.520 121.896 121.223 0.255 0.000 2.042 287 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 287 L C 2.520 179.516 176.870 0.209 0.000 1.076 287 L CA 2.606 57.578 54.840 0.220 0.000 0.749 287 L CB -0.899 41.257 42.059 0.162 0.000 0.893 287 L HN 0.473 nan 8.230 nan 0.000 0.432 288 Q N 0.382 120.289 119.800 0.179 0.000 2.002 288 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 288 Q C 2.372 178.440 176.000 0.114 0.000 0.988 288 Q CA 2.633 58.523 55.803 0.144 0.000 0.843 288 Q CB -0.507 28.319 28.738 0.147 0.000 0.908 288 Q HN 0.569 nan 8.270 nan 0.000 0.420 289 K N -0.810 119.647 120.400 0.094 0.000 2.044 289 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 289 K C 1.846 178.442 176.600 -0.007 0.000 1.049 289 K CA 1.905 58.158 56.287 -0.056 0.000 0.927 289 K CB -0.165 32.184 32.500 -0.251 0.000 0.713 289 K HN 0.226 nan 8.250 nan 0.000 0.443 290 V N 0.810 120.863 119.914 0.231 0.000 2.427 290 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 290 V C 2.425 178.636 176.094 0.195 0.000 1.051 290 V CA 1.830 64.333 62.300 0.339 0.000 1.048 290 V CB -0.902 31.151 31.823 0.383 0.000 0.666 290 V HN 0.462 nan 8.190 nan 0.000 0.456 291 A N 0.030 122.950 122.820 0.167 0.000 1.908 291 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 291 A C 2.346 179.982 177.584 0.086 0.000 1.181 291 A CA 1.899 54.018 52.037 0.136 0.000 0.627 291 A CB -0.513 18.571 19.000 0.141 0.000 0.818 291 A HN 0.533 nan 8.150 nan 0.000 0.445 292 E N 0.268 120.507 120.200 0.065 0.000 2.058 292 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 292 E C 1.965 178.583 176.600 0.031 0.000 0.997 292 E CA 1.822 58.241 56.400 0.031 0.000 0.801 292 E CB -0.311 29.390 29.700 0.001 0.000 0.746 292 E HN 0.773 nan 8.360 nan 0.000 0.450 293 E N -0.060 120.168 120.200 0.048 0.000 2.031 293 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 293 E C 2.065 178.702 176.600 0.061 0.000 0.994 293 E CA 1.252 57.689 56.400 0.061 0.000 0.800 293 E CB -0.233 29.536 29.700 0.114 0.000 0.752 293 E HN 0.285 nan 8.360 nan 0.000 0.447 294 A N 0.509 123.374 122.820 0.076 0.000 1.927 294 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 294 A C 2.463 180.056 177.584 0.016 0.000 1.185 294 A CA 2.898 54.968 52.037 0.054 0.000 0.639 294 A CB -1.401 17.642 19.000 0.071 0.000 0.820 294 A HN 0.592 nan 8.150 nan 0.000 0.451 295 T N -2.260 112.299 114.554 0.008 0.000 2.812 295 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 295 T C 1.984 176.681 174.700 -0.005 0.000 1.042 295 T CA 1.308 63.398 62.100 -0.017 0.000 1.140 295 T CB -0.353 68.507 68.868 -0.014 0.000 0.870 295 T HN 0.543 nan 8.240 nan 0.000 0.445 296 R N 0.586 121.091 120.500 0.008 0.000 2.120 296 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 296 R C 1.966 178.275 176.300 0.015 0.000 1.123 296 R CA 1.328 57.434 56.100 0.011 0.000 0.975 296 R CB -0.309 29.999 30.300 0.013 0.000 0.866 296 R HN 0.405 nan 8.270 nan 0.000 0.446 297 V N 0.655 120.582 119.914 0.021 0.000 2.581 297 V HA 0.043 4.163 4.120 -0.000 0.000 0.240 297 V C 1.099 177.208 176.094 0.024 0.000 1.054 297 V CA 0.519 62.835 62.300 0.027 0.000 1.076 297 V CB -0.004 31.841 31.823 0.037 0.000 0.748 297 V HN 0.165 nan 8.190 nan 0.000 0.474 298 L N 2.615 123.848 121.223 0.017 0.000 2.448 298 L HA 0.131 4.470 4.340 -0.000 0.000 0.278 298 L C 0.911 177.780 176.870 -0.002 0.000 1.201 298 L CA 0.010 54.858 54.840 0.013 0.000 1.036 298 L CB 0.485 42.546 42.059 0.002 0.000 1.325 298 L HN 0.305 nan 8.230 nan 0.000 0.441 299 V N -3.012 116.909 119.914 0.012 0.000 3.621 299 V HA 0.268 4.388 4.120 -0.000 0.000 0.285 299 V C 0.243 176.348 176.094 0.018 0.000 1.346 299 V CA 0.000 62.305 62.300 0.008 0.000 1.104 299 V CB -0.150 31.680 31.823 0.012 0.000 0.913 299 V HN 0.440 nan 8.190 nan 0.000 0.432 300 D N 0.684 121.103 120.400 0.031 0.000 2.392 300 D HA 0.459 5.099 4.640 -0.000 0.000 0.246 300 D C -2.005 174.329 176.300 0.055 0.000 1.013 300 D CA -2.047 51.978 54.000 0.042 0.000 0.993 300 D CB 1.532 42.363 40.800 0.052 0.000 1.219 300 D HN -0.100 nan 8.370 nan 0.000 0.538 301 P HA -0.092 nan 4.420 nan 0.000 0.218 301 P C 0.175 177.526 177.300 0.086 0.000 1.148 301 P CA 1.067 64.208 63.100 0.068 0.000 0.822 301 P CB 0.298 32.025 31.700 0.046 0.000 0.784 302 V N -6.756 113.208 119.914 0.083 0.000 2.962 302 V HA 0.699 4.819 4.120 -0.000 0.000 0.313 302 V C -3.101 173.065 176.094 0.119 0.000 1.099 302 V CA -3.004 59.353 62.300 0.095 0.000 0.971 302 V CB 2.029 33.903 31.823 0.084 0.000 1.028 302 V HN -0.306 nan 8.190 nan 0.000 0.430 303 P HA 0.401 nan 4.420 nan 0.000 0.278 303 P C -0.526 176.967 177.300 0.321 0.000 1.238 303 P CA 0.014 63.222 63.100 0.180 0.000 0.794 303 P CB 1.014 32.807 31.700 0.155 0.000 0.955 304 S N 1.881 117.701 115.700 0.201 0.000 2.654 304 S HA 0.216 4.686 4.470 -0.000 0.000 0.283 304 S C 0.864 175.392 174.600 -0.121 0.000 1.180 304 S CA -0.378 57.875 58.200 0.089 0.000 1.021 304 S CB 0.384 63.617 63.200 0.056 0.000 1.018 304 S HN 0.452 nan 8.310 nan 0.000 0.532 305 Y N 2.455 122.311 120.300 -0.742 0.000 2.139 305 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 305 Y C 2.079 177.925 175.900 -0.090 0.000 1.179 305 Y CA 2.218 59.964 58.100 -0.590 0.000 1.161 305 Y CB -0.396 37.787 38.460 -0.462 0.000 0.970 305 Y HN 0.793 nan 8.280 nan 0.000 0.511 306 K N -0.266 120.236 120.400 0.170 0.000 2.026 306 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 306 K C 2.111 178.749 176.600 0.065 0.000 1.048 306 K CA 1.972 58.343 56.287 0.140 0.000 0.929 306 K CB -0.328 32.236 32.500 0.106 0.000 0.713 306 K HN 0.482 nan 8.250 nan 0.000 0.439 307 Q N 0.518 120.350 119.800 0.054 0.000 2.135 307 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 307 Q C 2.198 178.219 176.000 0.035 0.000 0.981 307 Q CA 1.394 57.227 55.803 0.049 0.000 0.856 307 Q CB -0.161 28.614 28.738 0.060 0.000 0.902 307 Q HN 0.105 nan 8.270 nan 0.000 0.425 308 V N 1.250 121.177 119.914 0.021 0.000 2.295 308 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 308 V C 2.027 178.104 176.094 -0.029 0.000 1.049 308 V CA 1.565 63.845 62.300 -0.033 0.000 1.024 308 V CB -0.434 31.304 31.823 -0.141 0.000 0.648 308 V HN 0.266 nan 8.190 nan 0.000 0.447 309 K N 0.197 120.581 120.400 -0.028 0.000 2.360 309 K HA -0.183 4.137 4.320 -0.000 0.000 0.201 309 K C 1.959 178.580 176.600 0.034 0.000 1.046 309 K CA 1.239 57.529 56.287 0.004 0.000 0.940 309 K CB -0.331 32.178 32.500 0.014 0.000 0.748 309 K HN 0.627 nan 8.250 nan 0.000 0.465 310 Q N 0.048 119.870 119.800 0.036 0.000 2.424 310 Q HA 0.099 4.439 4.340 -0.000 0.000 0.204 310 Q C 0.526 176.558 176.000 0.053 0.000 0.933 310 Q CA 0.042 55.873 55.803 0.047 0.000 0.929 310 Q CB 0.157 28.923 28.738 0.046 0.000 1.037 310 Q HN 0.227 nan 8.270 nan 0.000 0.511 311 L N 2.298 123.549 121.223 0.046 0.000 2.436 311 L HA 0.028 4.368 4.340 -0.000 0.000 0.244 311 L C 1.641 178.555 176.870 0.074 0.000 1.396 311 L CA -0.027 54.850 54.840 0.062 0.000 1.217 311 L CB -0.300 41.785 42.059 0.042 0.000 1.420 311 L HN 0.144 nan 8.230 nan 0.000 0.434 312 K N 0.972 121.427 120.400 0.092 0.000 1.978 312 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 312 K C 1.943 178.616 176.600 0.122 0.000 1.049 312 K CA 1.869 58.216 56.287 0.100 0.000 0.939 312 K CB -0.147 32.420 32.500 0.111 0.000 0.721 312 K HN 0.364 nan 8.250 nan 0.000 0.441 313 Y N 1.395 121.717 120.300 0.037 0.000 2.165 313 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 313 Y C 2.078 178.004 175.900 0.044 0.000 1.155 313 Y CA 1.375 59.499 58.100 0.040 0.000 1.164 313 Y CB -0.367 38.121 38.460 0.048 0.000 0.978 313 Y HN -0.102 nan 8.280 nan 0.000 0.513 314 V N -0.340 119.633 119.914 0.098 0.000 2.324 314 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 314 V C 2.574 178.644 176.094 -0.041 0.000 1.060 314 V CA 2.053 64.374 62.300 0.035 0.000 1.042 314 V CB -1.544 30.323 31.823 0.073 0.000 0.650 314 V HN 0.622 nan 8.190 nan 0.000 0.450 315 G N -1.093 107.690 108.800 -0.029 0.000 2.448 315 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 315 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 315 G C 1.578 176.392 174.900 -0.145 0.000 1.127 315 G CA 0.970 46.042 45.100 -0.047 0.000 0.766 315 G HN 0.464 nan 8.290 nan 0.000 0.552 316 M N -0.074 119.399 119.600 -0.211 0.000 2.200 316 M HA 0.013 4.493 4.480 -0.000 0.000 0.265 316 M C 2.629 178.683 176.300 -0.410 0.000 1.066 316 M CA 0.627 55.733 55.300 -0.323 0.000 1.127 316 M CB -0.151 32.268 32.600 -0.302 0.000 1.379 316 M HN 0.080 nan 8.290 nan 0.000 0.420 317 V N 1.027 120.724 119.914 -0.362 0.000 2.343 317 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 317 V C 2.295 178.374 176.094 -0.026 0.000 1.051 317 V CA 1.671 63.874 62.300 -0.162 0.000 1.036 317 V CB -0.637 31.182 31.823 -0.006 0.000 0.654 317 V HN 0.458 nan 8.190 nan 0.000 0.451 318 L N 0.091 121.286 121.223 -0.047 0.000 2.042 318 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 318 L C 2.459 179.280 176.870 -0.082 0.000 1.076 318 L CA 1.538 56.385 54.840 0.012 0.000 0.749 318 L CB -0.735 41.344 42.059 0.034 0.000 0.893 318 L HN 0.394 nan 8.230 nan 0.000 0.432 319 N N -0.190 118.306 118.700 -0.339 0.000 2.171 319 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 319 N C 1.851 176.988 175.510 -0.622 0.000 1.021 319 N CA 1.046 53.721 53.050 -0.626 0.000 0.854 319 N CB -0.104 37.371 38.487 -1.686 0.000 0.994 319 N HN 0.252 nan 8.380 nan 0.000 0.426 320 E N 1.182 121.027 120.200 -0.591 0.000 2.153 320 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 320 E C 1.679 178.184 176.600 -0.158 0.000 0.988 320 E CA 1.079 57.245 56.400 -0.389 0.000 0.811 320 E CB -0.210 29.024 29.700 -0.776 0.000 0.746 320 E HN 0.313 nan 8.360 nan 0.000 0.466 321 A N 0.290 123.157 122.820 0.080 0.000 1.854 321 A HA -0.073 4.246 4.320 -0.000 0.000 0.214 321 A C 2.263 179.919 177.584 0.121 0.000 1.192 321 A CA 1.232 53.424 52.037 0.258 0.000 0.611 321 A CB -0.745 18.494 19.000 0.398 0.000 0.832 321 A HN 0.326 nan 8.150 nan 0.000 0.442 322 L N -0.823 120.445 121.223 0.075 0.000 2.187 322 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 322 L C 2.754 179.669 176.870 0.075 0.000 1.100 322 L CA 1.516 56.375 54.840 0.032 0.000 0.765 322 L CB -0.430 41.605 42.059 -0.042 0.000 0.904 322 L HN 0.484 nan 8.230 nan 0.000 0.437 323 R N 0.613 121.167 120.500 0.089 0.000 2.061 323 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 323 R C 2.342 178.590 176.300 -0.088 0.000 1.140 323 R CA 1.416 57.509 56.100 -0.012 0.000 0.940 323 R CB -0.198 29.931 30.300 -0.284 0.000 0.839 323 R HN 0.269 nan 8.270 nan 0.000 0.429 324 L N -1.123 119.937 121.223 -0.272 0.000 2.027 324 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 324 L C 0.474 176.756 176.870 -0.980 0.000 1.074 324 L CA 1.071 55.573 54.840 -0.563 0.000 0.745 324 L CB -0.125 41.682 42.059 -0.421 0.000 0.898 324 L HN 0.281 nan 8.230 nan 0.000 0.433 325 W N 0.254 121.452 121.300 -0.170 0.000 2.291 325 W HA 0.288 4.948 4.660 -0.000 0.000 0.288 325 W C -2.264 174.061 176.519 -0.323 0.000 0.976 325 W CA -1.797 55.311 57.345 -0.396 0.000 1.744 325 W CB 0.474 29.303 29.460 -1.052 0.000 1.815 325 W HN -0.197 nan 8.180 nan 0.000 0.396 326 P HA -0.011 nan 4.420 nan 0.000 0.264 326 P C 1.152 178.453 177.300 0.003 0.000 1.229 326 P CA 0.570 63.636 63.100 -0.056 0.000 0.780 326 P CB 1.045 32.669 31.700 -0.127 0.000 0.808 327 T N 0.404 114.985 114.554 0.046 0.000 3.052 327 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 327 T C 0.951 175.702 174.700 0.085 0.000 1.147 327 T CA 0.714 62.886 62.100 0.120 0.000 1.089 327 T CB -0.309 68.666 68.868 0.179 0.000 0.875 327 T HN 0.465 nan 8.240 nan 0.000 0.541 328 A N 1.754 124.605 122.820 0.051 0.000 2.978 328 A HA 0.666 4.985 4.320 -0.000 0.000 0.341 328 A C -1.504 176.104 177.584 0.039 0.000 1.105 328 A CA -1.604 50.476 52.037 0.072 0.000 0.819 328 A CB 0.975 20.045 19.000 0.116 0.000 1.080 328 A HN 0.105 nan 8.150 nan 0.000 0.476 329 P HA -0.172 nan 4.420 nan 0.000 0.219 329 P C 0.584 177.844 177.300 -0.066 0.000 1.153 329 P CA 2.504 65.598 63.100 -0.010 0.000 0.865 329 P CB 0.283 31.999 31.700 0.027 0.000 0.788 330 A N -2.634 120.166 122.820 -0.033 0.000 2.597 330 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 330 A C -1.571 175.995 177.584 -0.031 0.000 1.057 330 A CA -0.705 51.253 52.037 -0.131 0.000 0.674 330 A CB 0.484 19.386 19.000 -0.163 0.000 1.278 330 A HN 0.025 nan 8.150 nan 0.000 0.416 331 F N -0.235 119.639 119.950 -0.127 0.000 2.599 331 F HA 0.887 5.414 4.527 -0.000 0.000 0.311 331 F C -0.021 175.671 175.800 -0.181 0.000 1.076 331 F CA -0.478 57.435 58.000 -0.145 0.000 0.937 331 F CB 1.580 40.481 39.000 -0.166 0.000 1.282 331 F HN 0.842 nan 8.300 nan 0.000 0.460 332 S N 2.035 117.737 115.700 0.003 0.000 2.648 332 S HA 0.945 5.415 4.470 -0.000 0.000 0.305 332 S C -1.232 173.382 174.600 0.024 0.000 1.094 332 S CA -0.805 57.336 58.200 -0.099 0.000 0.983 332 S CB 2.051 65.169 63.200 -0.137 0.000 1.101 332 S HN 0.838 nan 8.310 nan 0.000 0.514 333 L N 0.840 122.050 121.223 -0.022 0.000 2.415 333 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 333 L C -1.451 175.494 176.870 0.126 0.000 1.010 333 L CA -1.191 53.675 54.840 0.043 0.000 0.826 333 L CB 1.980 44.010 42.059 -0.049 0.000 1.405 333 L HN 0.952 nan 8.230 nan 0.000 0.410 334 Y N -0.206 120.177 120.300 0.140 0.000 2.545 334 Y HA 0.874 5.424 4.550 -0.000 0.000 0.348 334 Y C -0.259 175.831 175.900 0.318 0.000 1.002 334 Y CA -1.523 56.683 58.100 0.177 0.000 1.039 334 Y CB 1.396 39.938 38.460 0.137 0.000 1.271 334 Y HN 0.615 nan 8.280 nan 0.000 0.467 335 A N 3.559 126.590 122.820 0.352 0.000 2.492 335 A HA 0.231 4.551 4.320 -0.000 0.000 0.254 335 A C 0.700 178.253 177.584 -0.053 0.000 1.091 335 A CA -0.463 51.634 52.037 0.100 0.000 0.768 335 A CB 0.170 19.250 19.000 0.134 0.000 1.028 335 A HN 0.973 nan 8.150 nan 0.000 0.498 336 K N 0.875 121.103 120.400 -0.286 0.000 2.148 336 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 336 K C 0.244 176.806 176.600 -0.064 0.000 1.050 336 K CA 1.088 57.277 56.287 -0.164 0.000 0.942 336 K CB 0.087 32.452 32.500 -0.226 0.000 0.724 336 K HN 0.781 nan 8.250 nan 0.000 0.446 337 E N 0.326 120.454 120.200 -0.121 0.000 2.460 337 E HA 0.172 4.522 4.350 -0.000 0.000 0.277 337 E C -1.416 175.137 176.600 -0.078 0.000 1.010 337 E CA -0.691 55.663 56.400 -0.077 0.000 0.838 337 E CB 0.878 30.524 29.700 -0.089 0.000 1.448 337 E HN -0.028 nan 8.360 nan 0.000 0.462 338 D N 0.492 120.865 120.400 -0.045 0.000 2.414 338 D HA 0.360 5.000 4.640 -0.000 0.000 0.242 338 D C -0.091 176.180 176.300 -0.048 0.000 1.129 338 D CA 1.076 55.060 54.000 -0.026 0.000 0.885 338 D CB 0.761 41.555 40.800 -0.011 0.000 1.198 338 D HN 0.212 nan 8.370 nan 0.000 0.437 339 T N 0.119 114.660 114.554 -0.023 0.000 2.700 339 T HA 0.398 4.748 4.350 -0.000 0.000 0.307 339 T C -1.881 172.846 174.700 0.045 0.000 1.580 339 T CA -0.725 61.361 62.100 -0.024 0.000 0.992 339 T CB 0.874 69.672 68.868 -0.115 0.000 1.577 339 T HN 0.040 nan 8.240 nan 0.000 0.496 340 V N 2.933 122.880 119.914 0.055 0.000 2.417 340 V HA 0.633 4.753 4.120 -0.000 0.000 0.291 340 V C -0.326 175.851 176.094 0.139 0.000 1.024 340 V CA -0.804 61.549 62.300 0.088 0.000 0.861 340 V CB 1.335 33.185 31.823 0.045 0.000 0.985 340 V HN 0.799 nan 8.190 nan 0.000 0.436 341 L N 4.884 126.225 121.223 0.196 0.000 2.265 341 L HA 0.713 5.053 4.340 -0.000 0.000 0.288 341 L C 1.116 178.110 176.870 0.206 0.000 1.058 341 L CA 1.288 56.264 54.840 0.227 0.000 0.809 341 L CB 0.724 42.916 42.059 0.222 0.000 1.179 341 L HN 0.954 nan 8.230 nan 0.000 0.429 342 G N 3.348 112.240 108.800 0.153 0.000 2.233 342 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.270 342 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.270 342 G C 0.973 175.907 174.900 0.056 0.000 1.011 342 G CA 0.527 45.698 45.100 0.120 0.000 0.762 342 G HN 1.973 nan 8.290 nan 0.000 0.511 343 G N -1.185 107.639 108.800 0.040 0.000 2.323 343 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.292 343 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.292 343 G C 0.472 175.321 174.900 -0.085 0.000 1.040 343 G CA 1.433 46.527 45.100 -0.010 0.000 0.942 343 G HN 1.041 nan 8.290 nan 0.000 0.506 344 E N -2.517 117.586 120.200 -0.162 0.000 2.527 344 E HA 0.080 4.430 4.350 -0.000 0.000 0.211 344 E C -0.518 175.760 176.600 -0.536 0.000 1.031 344 E CA -0.122 56.028 56.400 -0.417 0.000 1.654 344 E CB 0.606 29.898 29.700 -0.681 0.000 2.873 344 E HN 0.431 nan 8.360 nan 0.000 1.109 345 Y N 3.573 123.892 120.300 0.031 0.000 2.491 345 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 345 Y C -2.317 173.608 175.900 0.042 0.000 0.969 345 Y CA -2.895 55.225 58.100 0.033 0.000 1.241 345 Y CB 0.628 39.104 38.460 0.027 0.000 1.105 345 Y HN -0.077 nan 8.280 nan 0.000 0.503 346 P HA 0.194 nan 4.420 nan 0.000 0.271 346 P C -0.727 176.642 177.300 0.116 0.000 1.216 346 P CA 0.170 63.328 63.100 0.098 0.000 0.771 346 P CB 1.657 33.392 31.700 0.059 0.000 0.864 347 L N 2.100 123.388 121.223 0.108 0.000 2.371 347 L HA 0.494 4.834 4.340 -0.000 0.000 0.262 347 L C 0.480 177.398 176.870 0.080 0.000 1.006 347 L CA -0.866 54.041 54.840 0.112 0.000 0.818 347 L CB 2.426 44.588 42.059 0.172 0.000 1.354 347 L HN 0.296 nan 8.230 nan 0.000 0.415 348 E N 0.916 121.162 120.200 0.076 0.000 2.195 348 E HA 0.239 4.589 4.350 -0.000 0.000 0.271 348 E C -1.057 175.581 176.600 0.063 0.000 0.923 348 E CA -1.042 55.390 56.400 0.053 0.000 0.790 348 E CB 2.415 32.140 29.700 0.041 0.000 1.155 348 E HN 0.307 nan 8.360 nan 0.000 0.402 349 K N 1.183 121.607 120.400 0.041 0.000 2.441 349 K HA -0.126 4.194 4.320 -0.000 0.000 0.273 349 K C 0.654 177.304 176.600 0.084 0.000 1.090 349 K CA 1.435 57.754 56.287 0.054 0.000 1.158 349 K CB -0.423 32.090 32.500 0.021 0.000 0.847 349 K HN 0.804 nan 8.250 nan 0.000 0.483 350 G N 3.435 112.341 108.800 0.176 0.000 2.436 350 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.204 350 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.204 350 G C -0.441 174.563 174.900 0.173 0.000 1.026 350 G CA -0.088 45.102 45.100 0.149 0.000 0.658 350 G HN 0.712 nan 8.290 nan 0.000 0.499 351 D N 2.727 123.216 120.400 0.148 0.000 2.548 351 D HA 0.407 5.047 4.640 -0.000 0.000 0.231 351 D C 0.823 177.224 176.300 0.168 0.000 1.142 351 D CA 0.969 55.044 54.000 0.125 0.000 0.866 351 D CB 0.459 41.323 40.800 0.108 0.000 1.190 351 D HN 0.756 nan 8.370 nan 0.000 0.469 352 E N -0.262 119.993 120.200 0.093 0.000 2.195 352 E HA 0.570 4.920 4.350 -0.000 0.000 0.271 352 E C -0.659 175.896 176.600 -0.075 0.000 0.923 352 E CA -1.110 55.327 56.400 0.062 0.000 0.790 352 E CB 1.595 31.328 29.700 0.055 0.000 1.155 352 E HN 0.196 nan 8.360 nan 0.000 0.402 353 V N -0.490 119.329 119.914 -0.159 0.000 2.815 353 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 353 V C -0.505 175.354 176.094 -0.392 0.000 1.064 353 V CA -1.119 60.996 62.300 -0.308 0.000 0.952 353 V CB 1.520 33.106 31.823 -0.395 0.000 1.020 353 V HN 0.749 nan 8.190 nan 0.000 0.439 354 M N 3.392 122.659 119.600 -0.556 0.000 2.253 354 M HA 0.614 5.094 4.480 -0.000 0.000 0.314 354 M C -1.024 174.914 176.300 -0.604 0.000 1.019 354 M CA -0.396 54.502 55.300 -0.670 0.000 0.932 354 M CB 1.782 33.682 32.600 -1.167 0.000 1.606 354 M HN 0.582 nan 8.290 nan 0.000 0.430 355 V N 6.534 126.068 119.914 -0.633 0.000 2.356 355 V HA 0.209 4.329 4.120 -0.000 0.000 0.258 355 V C 0.283 176.105 176.094 -0.453 0.000 1.065 355 V CA -0.336 61.583 62.300 -0.636 0.000 0.935 355 V CB 0.396 31.552 31.823 -1.111 0.000 1.061 355 V HN 0.733 nan 8.190 nan 0.000 0.484 356 L N 6.359 127.425 121.223 -0.262 0.000 2.384 356 L HA 0.241 4.581 4.340 -0.000 0.000 0.258 356 L C 1.515 178.250 176.870 -0.225 0.000 1.266 356 L CA 0.035 54.786 54.840 -0.148 0.000 1.162 356 L CB 0.063 42.108 42.059 -0.024 0.000 1.375 356 L HN 0.679 nan 8.230 nan 0.000 0.420 357 I N 2.523 122.903 120.570 -0.315 0.000 2.143 357 I HA -0.292 3.877 4.170 -0.000 0.000 0.245 357 I C -0.503 175.282 176.117 -0.553 0.000 1.068 357 I CA 1.463 62.487 61.300 -0.461 0.000 1.326 357 I CB -1.409 36.317 38.000 -0.457 0.000 1.028 357 I HN 0.485 nan 8.210 nan 0.000 0.412 358 P HA -0.182 nan 4.420 nan 0.000 0.216 358 P C 1.640 178.775 177.300 -0.275 0.000 1.153 358 P CA 1.350 64.231 63.100 -0.364 0.000 0.858 358 P CB -0.059 31.469 31.700 -0.287 0.000 0.789 359 Q N -0.992 118.698 119.800 -0.182 0.000 2.083 359 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 359 Q C 2.159 178.135 176.000 -0.040 0.000 0.969 359 Q CA 0.984 56.730 55.803 -0.094 0.000 0.838 359 Q CB -1.276 27.436 28.738 -0.044 0.000 0.900 359 Q HN 0.214 nan 8.270 nan 0.000 0.436 360 L N 0.763 121.945 121.223 -0.068 0.000 2.013 360 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 360 L C 1.734 178.765 176.870 0.269 0.000 1.073 360 L CA 1.960 56.832 54.840 0.053 0.000 0.753 360 L CB -0.751 41.299 42.059 -0.015 0.000 0.890 360 L HN 0.315 nan 8.230 nan 0.000 0.432 361 H N -1.015 118.086 119.070 0.051 0.000 2.562 361 H HA 0.079 4.635 4.556 -0.000 0.000 0.272 361 H C 0.962 176.138 175.328 -0.253 0.000 1.019 361 H CA 0.068 56.093 56.048 -0.037 0.000 1.160 361 H CB 0.119 29.766 29.762 -0.191 0.000 1.334 361 H HN 0.390 nan 8.280 nan 0.000 0.611 362 R N 0.478 121.013 120.500 0.060 0.000 2.565 362 R HA 0.013 4.353 4.340 -0.000 0.000 0.347 362 R C -0.247 176.148 176.300 0.158 0.000 1.010 362 R CA -0.174 55.936 56.100 0.016 0.000 1.126 362 R CB 0.786 31.047 30.300 -0.065 0.000 1.331 362 R HN 0.179 nan 8.270 nan 0.000 0.552 363 D N 2.083 122.655 120.400 0.286 0.000 2.363 363 D HA -0.017 4.623 4.640 -0.000 0.000 0.263 363 D C 0.433 176.867 176.300 0.223 0.000 1.258 363 D CA 0.395 54.520 54.000 0.207 0.000 0.907 363 D CB 1.005 41.904 40.800 0.165 0.000 1.107 363 D HN 0.035 nan 8.370 nan 0.000 0.495 364 K N 1.702 122.180 120.400 0.130 0.000 2.442 364 K HA -0.090 4.229 4.320 -0.000 0.000 0.198 364 K C 1.771 178.396 176.600 0.041 0.000 1.042 364 K CA 1.045 57.392 56.287 0.100 0.000 0.958 364 K CB 0.018 32.556 32.500 0.064 0.000 0.766 364 K HN 0.520 nan 8.250 nan 0.000 0.474 365 T N -1.377 113.186 114.554 0.014 0.000 3.113 365 T HA 0.056 4.405 4.350 -0.000 0.000 0.256 365 T C 1.577 176.213 174.700 -0.107 0.000 1.131 365 T CA 0.301 62.381 62.100 -0.033 0.000 1.074 365 T CB 0.064 68.918 68.868 -0.024 0.000 0.944 365 T HN -0.062 nan 8.240 nan 0.000 0.516 366 I N -1.331 119.139 120.570 -0.166 0.000 3.194 366 I HA 0.313 4.483 4.170 -0.000 0.000 0.271 366 I C 1.537 177.298 176.117 -0.593 0.000 1.150 366 I CA 0.230 61.253 61.300 -0.461 0.000 1.440 366 I CB -0.935 36.646 38.000 -0.698 0.000 1.276 366 I HN 0.325 nan 8.210 nan 0.000 0.457 367 W N 1.522 122.776 121.300 -0.077 0.000 2.762 367 W HA 0.482 5.142 4.660 -0.000 0.000 0.265 367 W C 1.362 177.827 176.519 -0.090 0.000 1.263 367 W CA 0.947 58.226 57.345 -0.110 0.000 1.411 367 W CB 0.075 29.465 29.460 -0.116 0.000 1.065 367 W HN 0.261 nan 8.180 nan 0.000 0.609 368 G N 0.423 109.293 108.800 0.118 0.000 2.342 368 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 368 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 368 G C -0.068 174.872 174.900 0.066 0.000 1.243 368 G CA -0.013 45.123 45.100 0.061 0.000 1.083 368 G HN -0.006 nan 8.290 nan 0.000 0.500 369 D N 0.610 121.036 120.400 0.043 0.000 2.301 369 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 369 D C 1.271 177.591 176.300 0.035 0.000 0.979 369 D CA 1.153 55.176 54.000 0.037 0.000 0.874 369 D CB 0.061 40.876 40.800 0.026 0.000 0.968 369 D HN 0.513 nan 8.370 nan 0.000 0.510 370 D N 1.568 121.988 120.400 0.033 0.000 2.663 370 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 370 D C 1.911 178.216 176.300 0.009 0.000 1.218 370 D CA -0.048 53.967 54.000 0.025 0.000 0.846 370 D CB -0.431 40.383 40.800 0.023 0.000 1.014 370 D HN 0.091 nan 8.370 nan 0.000 0.476 371 V N -1.678 118.241 119.914 0.010 0.000 2.439 371 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 371 V C 1.717 177.763 176.094 -0.081 0.000 1.074 371 V CA 1.472 63.748 62.300 -0.040 0.000 1.076 371 V CB -0.482 31.329 31.823 -0.020 0.000 0.664 371 V HN 0.073 nan 8.190 nan 0.000 0.461 372 E N 0.703 120.889 120.200 -0.022 0.000 2.435 372 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 372 E C 1.076 177.709 176.600 0.055 0.000 1.029 372 E CA 0.266 56.673 56.400 0.012 0.000 0.865 372 E CB -0.005 29.728 29.700 0.055 0.000 0.833 372 E HN 0.899 nan 8.360 nan 0.000 0.510 373 E N 0.623 120.844 120.200 0.035 0.000 2.316 373 E HA -0.003 4.347 4.350 -0.000 0.000 0.275 373 E C -0.948 175.675 176.600 0.038 0.000 1.029 373 E CA -0.359 56.083 56.400 0.070 0.000 0.871 373 E CB 0.357 30.088 29.700 0.052 0.000 1.022 373 E HN -0.162 nan 8.360 nan 0.000 0.418 374 F N 5.833 125.746 119.950 -0.062 0.000 2.464 374 F HA 0.207 4.733 4.527 -0.000 0.000 0.353 374 F C -0.294 175.466 175.800 -0.067 0.000 1.191 374 F CA -0.199 57.704 58.000 -0.161 0.000 1.147 374 F CB 0.088 38.988 39.000 -0.166 0.000 1.294 374 F HN 0.349 nan 8.300 nan 0.000 0.583 375 R N 7.283 127.507 120.500 -0.460 0.000 2.407 375 R HA 0.211 4.551 4.340 -0.000 0.000 0.298 375 R C -2.207 173.875 176.300 -0.364 0.000 1.166 375 R CA -1.562 54.360 56.100 -0.297 0.000 1.006 375 R CB 1.142 31.372 30.300 -0.118 0.000 1.145 375 R HN 0.338 nan 8.270 nan 0.000 0.538 376 P HA -0.172 nan 4.420 nan 0.000 0.219 376 P C 0.510 177.770 177.300 -0.068 0.000 1.146 376 P CA 1.112 64.003 63.100 -0.347 0.000 0.808 376 P CB 0.420 31.779 31.700 -0.569 0.000 0.779 377 E N -0.569 119.640 120.200 0.015 0.000 2.273 377 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 377 E C 1.861 178.463 176.600 0.003 0.000 1.002 377 E CA 0.944 57.386 56.400 0.070 0.000 0.828 377 E CB -0.645 29.099 29.700 0.072 0.000 0.747 377 E HN 0.281 nan 8.360 nan 0.000 0.491 378 R N -0.669 119.794 120.500 -0.062 0.000 2.127 378 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 378 R C 0.816 176.912 176.300 -0.341 0.000 1.134 378 R CA 1.027 57.012 56.100 -0.192 0.000 0.975 378 R CB -0.262 29.867 30.300 -0.286 0.000 0.865 378 R HN 0.189 nan 8.270 nan 0.000 0.447 379 F N 0.404 120.283 119.950 -0.117 0.000 2.701 379 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 379 F C 1.670 177.433 175.800 -0.061 0.000 1.165 379 F CA -0.216 57.714 58.000 -0.116 0.000 1.399 379 F CB 0.106 38.993 39.000 -0.189 0.000 0.996 379 F HN -0.049 nan 8.300 nan 0.000 0.513 380 E N 1.229 121.458 120.200 0.049 0.000 2.051 380 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 380 E C -0.114 176.508 176.600 0.036 0.000 0.991 380 E CA 1.203 57.635 56.400 0.054 0.000 0.799 380 E CB 0.007 29.725 29.700 0.029 0.000 0.748 380 E HN 0.319 nan 8.360 nan 0.000 0.449 381 N N -0.024 118.675 118.700 -0.003 0.000 2.626 381 N HA 0.181 4.921 4.740 -0.000 0.000 0.249 381 N C -2.319 173.181 175.510 -0.015 0.000 1.021 381 N CA -1.136 51.911 53.050 -0.005 0.000 0.886 381 N CB 1.774 40.245 38.487 -0.026 0.000 1.149 381 N HN -0.041 nan 8.380 nan 0.000 0.517 382 P HA -0.104 nan 4.420 nan 0.000 0.216 382 P C 0.901 178.212 177.300 0.019 0.000 1.150 382 P CA 1.072 64.203 63.100 0.052 0.000 0.837 382 P CB 0.409 32.172 31.700 0.105 0.000 0.786 383 S N -0.394 115.313 115.700 0.011 0.000 2.400 383 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 383 S C 1.966 176.546 174.600 -0.034 0.000 1.025 383 S CA 1.371 59.570 58.200 -0.002 0.000 0.993 383 S CB -0.895 62.304 63.200 -0.001 0.000 0.808 383 S HN 0.187 nan 8.310 nan 0.000 0.478 384 A N 0.479 123.263 122.820 -0.060 0.000 2.119 384 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 384 A C 0.663 178.157 177.584 -0.150 0.000 1.152 384 A CA 0.205 52.183 52.037 -0.098 0.000 0.708 384 A CB -0.325 18.612 19.000 -0.106 0.000 0.805 384 A HN 0.345 nan 8.150 nan 0.000 0.460 385 I N 1.721 122.197 120.570 -0.157 0.000 2.662 385 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 385 I C -2.029 173.994 176.117 -0.155 0.000 1.161 385 I CA -2.091 59.073 61.300 -0.226 0.000 1.415 385 I CB 0.136 38.041 38.000 -0.158 0.000 1.385 385 I HN 0.072 nan 8.210 nan 0.000 0.552 386 P HA -0.032 nan 4.420 nan 0.000 0.267 386 P C -0.596 176.660 177.300 -0.074 0.000 1.201 386 P CA -0.411 62.604 63.100 -0.142 0.000 0.775 386 P CB 0.310 31.902 31.700 -0.179 0.000 0.854 387 Q N 2.159 121.906 119.800 -0.088 0.000 2.247 387 Q HA -0.080 4.260 4.340 -0.000 0.000 0.288 387 Q C -0.201 175.765 176.000 -0.057 0.000 1.079 387 Q CA 0.373 56.087 55.803 -0.148 0.000 0.932 387 Q CB -0.591 27.987 28.738 -0.268 0.000 1.133 387 Q HN 0.547 nan 8.270 nan 0.000 0.377 388 H N 1.032 120.157 119.070 0.092 0.000 2.903 388 H HA -0.255 4.300 4.556 -0.000 0.000 0.285 388 H C 0.217 175.634 175.328 0.148 0.000 1.231 388 H CA 0.101 56.221 56.048 0.121 0.000 1.135 388 H CB -1.291 28.525 29.762 0.091 0.000 1.328 388 H HN 0.676 nan 8.280 nan 0.000 0.388 389 A N 0.059 123.043 122.820 0.273 0.000 2.115 389 A HA 0.252 4.572 4.320 -0.000 0.000 0.211 389 A C 0.294 178.211 177.584 0.555 0.000 1.169 389 A CA 0.307 52.508 52.037 0.273 0.000 0.787 389 A CB 0.488 19.494 19.000 0.010 0.000 0.858 389 A HN 0.249 nan 8.150 nan 0.000 0.474 390 F N 1.169 121.328 119.950 0.349 0.000 2.500 390 F HA 0.487 5.014 4.527 -0.000 0.000 0.349 390 F C -0.291 175.729 175.800 0.367 0.000 1.127 390 F CA -1.050 57.160 58.000 0.351 0.000 0.998 390 F CB 1.282 40.490 39.000 0.348 0.000 1.237 390 F HN -0.106 nan 8.300 nan 0.000 0.439 391 K N 7.533 128.047 120.400 0.191 0.000 3.271 391 K HA 0.218 4.537 4.320 -0.000 0.000 0.192 391 K C -2.301 174.228 176.600 -0.118 0.000 1.108 391 K CA -1.171 55.143 56.287 0.045 0.000 0.902 391 K CB 0.926 33.557 32.500 0.219 0.000 0.889 391 K HN 0.352 nan 8.250 nan 0.000 0.520 392 P HA -0.073 nan 4.420 nan 0.000 0.234 392 P C 0.057 176.982 177.300 -0.625 0.000 1.167 392 P CA 0.704 63.444 63.100 -0.600 0.000 0.763 392 P CB 0.017 31.134 31.700 -0.972 0.000 0.835 393 F N -0.023 119.868 119.950 -0.099 0.000 2.881 393 F HA 0.475 5.002 4.527 -0.000 0.000 0.343 393 F C 1.660 177.330 175.800 -0.215 0.000 1.233 393 F CA -0.025 57.914 58.000 -0.101 0.000 1.262 393 F CB 0.026 38.985 39.000 -0.069 0.000 0.980 393 F HN 0.024 nan 8.300 nan 0.000 0.506 394 G N 1.695 110.367 108.800 -0.214 0.000 2.562 394 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 394 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 394 G C -0.787 173.675 174.900 -0.730 0.000 1.269 394 G CA -0.080 44.498 45.100 -0.870 0.000 0.919 394 G HN 0.590 nan 8.290 nan 0.000 0.574 395 N N -0.606 117.638 118.700 -0.761 0.000 2.329 395 N HA 0.668 5.408 4.740 -0.000 0.000 0.282 395 N C 0.849 176.202 175.510 -0.262 0.000 1.198 395 N CA 1.506 54.308 53.050 -0.413 0.000 0.790 395 N CB 1.329 39.567 38.487 -0.414 0.000 1.579 395 N HN 2.394 nan 8.380 nan 0.000 0.475 396 G N 1.666 110.393 108.800 -0.122 0.000 2.627 396 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.312 396 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.312 396 G C 0.681 175.548 174.900 -0.055 0.000 1.299 396 G CA 1.196 46.260 45.100 -0.060 0.000 0.989 396 G HN 0.867 nan 8.290 nan 0.000 0.547 397 Q N -0.619 119.148 119.800 -0.054 0.000 2.224 397 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 397 Q C 1.893 177.872 176.000 -0.036 0.000 0.970 397 Q CA 1.337 57.136 55.803 -0.006 0.000 0.865 397 Q CB -0.017 28.737 28.738 0.026 0.000 0.922 397 Q HN 0.383 nan 8.270 nan 0.000 0.445 398 R N 0.935 121.308 120.500 -0.212 0.000 2.555 398 R HA 0.411 4.751 4.340 -0.000 0.000 0.272 398 R C -0.202 175.930 176.300 -0.280 0.000 1.089 398 R CA 0.166 56.092 56.100 -0.291 0.000 1.126 398 R CB -0.204 29.814 30.300 -0.470 0.000 1.250 398 R HN 0.308 nan 8.270 nan 0.000 0.551 399 A N 0.021 122.732 122.820 -0.182 0.000 2.257 399 A HA 0.194 4.514 4.320 -0.000 0.000 0.289 399 A C 0.089 177.599 177.584 -0.124 0.000 1.095 399 A CA -0.541 51.384 52.037 -0.186 0.000 0.836 399 A CB 0.616 19.550 19.000 -0.110 0.000 1.111 399 A HN 0.437 nan 8.150 nan 0.000 0.497 400 C N 1.368 120.611 119.300 -0.094 0.000 2.592 400 C HA 0.085 4.545 4.460 -0.000 0.000 0.408 400 C C 1.721 176.602 174.990 -0.183 0.000 1.436 400 C CA 0.385 59.342 59.018 -0.102 0.000 1.595 400 C CB -1.910 25.818 27.740 -0.020 0.000 2.487 400 C HN 0.739 nan 8.230 nan 0.000 0.610 401 I N 4.459 124.893 120.570 -0.227 0.000 2.876 401 I HA 0.146 4.316 4.170 -0.000 0.000 0.264 401 I C 1.932 177.625 176.117 -0.707 0.000 1.204 401 I CA 1.406 62.488 61.300 -0.364 0.000 1.485 401 I CB -0.058 37.756 38.000 -0.309 0.000 1.103 401 I HN 0.879 nan 8.210 nan 0.000 0.446 402 G N 0.000 108.478 108.800 -0.536 0.000 3.088 402 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 402 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 402 G C 1.234 176.028 174.900 -0.177 0.000 1.159 402 G CA 0.152 45.010 45.100 -0.403 0.000 0.760 402 G HN 0.451 nan 8.290 nan 0.000 0.550 403 Q N 0.478 120.048 119.800 -0.384 0.000 2.028 403 Q HA -0.324 4.016 4.340 -0.000 0.000 0.213 403 Q C 2.338 178.163 176.000 -0.292 0.000 1.017 403 Q CA 2.430 57.815 55.803 -0.697 0.000 0.875 403 Q CB -0.243 27.911 28.738 -0.973 0.000 0.962 403 Q HN 0.572 nan 8.270 nan 0.000 0.413 404 Q N -0.794 118.944 119.800 -0.103 0.000 2.135 404 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 404 Q C 1.924 178.046 176.000 0.202 0.000 0.981 404 Q CA 1.531 57.376 55.803 0.069 0.000 0.856 404 Q CB -0.244 28.570 28.738 0.126 0.000 0.902 404 Q HN 0.475 nan 8.270 nan 0.000 0.425 405 F N 0.959 120.986 119.950 0.128 0.000 2.102 405 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 405 F C 2.123 178.027 175.800 0.173 0.000 1.105 405 F CA 1.383 59.513 58.000 0.215 0.000 1.239 405 F CB -0.266 38.896 39.000 0.271 0.000 0.991 405 F HN 0.015 nan 8.300 nan 0.000 0.474 406 A N 0.703 123.694 122.820 0.284 0.000 1.855 406 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 406 A C 2.263 179.922 177.584 0.124 0.000 1.191 406 A CA 1.766 53.925 52.037 0.204 0.000 0.613 406 A CB -1.261 17.890 19.000 0.253 0.000 0.829 406 A HN 0.471 nan 8.150 nan 0.000 0.442 407 L N -1.445 119.855 121.223 0.129 0.000 2.131 407 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 407 L C 2.621 179.539 176.870 0.080 0.000 1.092 407 L CA 1.728 56.644 54.840 0.126 0.000 0.759 407 L CB -0.595 41.544 42.059 0.132 0.000 0.903 407 L HN 0.643 nan 8.230 nan 0.000 0.435 408 H N -0.085 118.976 119.070 -0.015 0.000 2.363 408 H HA -0.165 4.391 4.556 -0.000 0.000 0.301 408 H C 2.241 177.523 175.328 -0.076 0.000 1.074 408 H CA 1.868 57.884 56.048 -0.053 0.000 1.354 408 H CB 0.241 29.970 29.762 -0.055 0.000 1.397 408 H HN 0.255 nan 8.280 nan 0.000 0.516 409 E N -0.049 120.079 120.200 -0.120 0.000 2.017 409 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 409 E C 2.334 178.878 176.600 -0.093 0.000 0.997 409 E CA 0.995 57.297 56.400 -0.164 0.000 0.804 409 E CB -0.286 29.299 29.700 -0.191 0.000 0.757 409 E HN 0.546 nan 8.360 nan 0.000 0.448 410 A N 0.290 123.101 122.820 -0.015 0.000 1.948 410 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 410 A C 2.366 179.952 177.584 0.003 0.000 1.177 410 A CA 2.301 54.357 52.037 0.031 0.000 0.636 410 A CB -1.012 18.043 19.000 0.091 0.000 0.815 410 A HN 0.376 nan 8.150 nan 0.000 0.449 411 T N -0.162 114.367 114.554 -0.042 0.000 2.777 411 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 411 T C 1.835 176.484 174.700 -0.086 0.000 1.040 411 T CA 1.375 63.441 62.100 -0.056 0.000 1.141 411 T CB -0.357 68.461 68.868 -0.083 0.000 0.868 411 T HN 0.376 nan 8.240 nan 0.000 0.444 412 L N 1.541 122.658 121.223 -0.178 0.000 1.976 412 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 412 L C 2.449 179.288 176.870 -0.051 0.000 1.071 412 L CA 1.689 56.438 54.840 -0.152 0.000 0.746 412 L CB -0.995 40.916 42.059 -0.247 0.000 0.890 412 L HN 0.061 nan 8.230 nan 0.000 0.432 413 V N -0.292 119.596 119.914 -0.042 0.000 2.332 413 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 413 V C 2.556 178.682 176.094 0.054 0.000 1.055 413 V CA 1.838 64.139 62.300 0.001 0.000 1.038 413 V CB -0.766 31.056 31.823 -0.001 0.000 0.651 413 V HN 0.538 nan 8.190 nan 0.000 0.450 414 L N 1.206 122.464 121.223 0.058 0.000 2.093 414 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 414 L C 2.331 179.270 176.870 0.115 0.000 1.085 414 L CA 2.261 57.157 54.840 0.094 0.000 0.755 414 L CB -1.359 40.751 42.059 0.086 0.000 0.904 414 L HN 0.270 nan 8.230 nan 0.000 0.435 415 G N -0.777 108.071 108.800 0.081 0.000 2.418 415 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 415 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 415 G C 1.524 176.487 174.900 0.104 0.000 1.158 415 G CA 1.075 46.225 45.100 0.084 0.000 0.771 415 G HN 0.401 nan 8.290 nan 0.000 0.545 416 M N -0.350 119.322 119.600 0.121 0.000 2.123 416 M HA 0.099 4.579 4.480 -0.000 0.000 0.263 416 M C 2.750 179.239 176.300 0.316 0.000 1.069 416 M CA 1.163 56.577 55.300 0.190 0.000 1.133 416 M CB -0.345 32.373 32.600 0.197 0.000 1.356 416 M HN 0.173 nan 8.290 nan 0.000 0.415 417 M N 0.411 120.222 119.600 0.352 0.000 2.110 417 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 417 M C 2.128 178.824 176.300 0.660 0.000 1.071 417 M CA 1.859 57.529 55.300 0.616 0.000 1.096 417 M CB -0.719 32.180 32.600 0.500 0.000 1.300 417 M HN 0.267 nan 8.290 nan 0.000 0.411 418 L N -0.254 121.222 121.223 0.423 0.000 2.191 418 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 418 L C 2.543 179.543 176.870 0.217 0.000 1.103 418 L CA 1.187 56.241 54.840 0.357 0.000 0.769 418 L CB -0.680 41.521 42.059 0.236 0.000 0.908 418 L HN 0.372 nan 8.230 nan 0.000 0.438 419 K N -0.765 119.691 120.400 0.094 0.000 2.076 419 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 419 K C 1.913 178.354 176.600 -0.265 0.000 1.051 419 K CA 0.999 57.206 56.287 -0.132 0.000 0.949 419 K CB 0.059 32.369 32.500 -0.316 0.000 0.726 419 K HN 0.377 nan 8.250 nan 0.000 0.443 420 H N -1.326 117.700 119.070 -0.073 0.000 2.563 420 H HA 0.150 4.706 4.556 -0.000 0.000 0.264 420 H C -0.279 174.592 175.328 -0.761 0.000 0.957 420 H CA 0.421 56.204 56.048 -0.442 0.000 1.173 420 H CB 0.312 29.679 29.762 -0.658 0.000 1.420 420 H HN 0.030 nan 8.280 nan 0.000 0.551 421 F N 0.046 120.077 119.950 0.135 0.000 2.643 421 F HA 0.320 4.847 4.527 -0.000 0.000 0.314 421 F C -0.056 175.639 175.800 -0.174 0.000 1.096 421 F CA -1.136 56.794 58.000 -0.117 0.000 0.953 421 F CB 1.728 40.467 39.000 -0.436 0.000 1.345 421 F HN -0.244 nan 8.300 nan 0.000 0.468 422 D N 0.771 121.126 120.400 -0.075 0.000 2.248 422 D HA 0.444 5.084 4.640 -0.000 0.000 0.246 422 D C -1.252 174.875 176.300 -0.289 0.000 1.027 422 D CA -0.074 53.907 54.000 -0.033 0.000 0.853 422 D CB 2.116 42.919 40.800 0.005 0.000 1.243 422 D HN 0.146 nan 8.370 nan 0.000 0.462 423 F N 0.680 120.686 119.950 0.095 0.000 2.507 423 F HA 0.310 4.837 4.527 -0.000 0.000 0.327 423 F C 0.605 176.418 175.800 0.023 0.000 1.068 423 F CA -0.753 57.269 58.000 0.037 0.000 0.965 423 F CB 1.942 40.967 39.000 0.041 0.000 1.192 423 F HN 0.133 nan 8.300 nan 0.000 0.476 424 E N 1.383 121.685 120.200 0.170 0.000 2.260 424 E HA 0.130 4.480 4.350 -0.000 0.000 0.266 424 E C -1.640 175.039 176.600 0.132 0.000 0.887 424 E CA -0.639 55.835 56.400 0.123 0.000 0.777 424 E CB 1.313 31.059 29.700 0.078 0.000 1.205 424 E HN 0.555 nan 8.360 nan 0.000 0.414 425 D N 3.475 123.927 120.400 0.087 0.000 2.688 425 D HA -0.001 4.638 4.640 -0.000 0.000 0.228 425 D C 0.925 177.211 176.300 -0.024 0.000 1.116 425 D CA -0.073 53.945 54.000 0.029 0.000 1.023 425 D CB -0.266 40.558 40.800 0.040 0.000 1.100 425 D HN 0.646 nan 8.370 nan 0.000 0.487 426 H N -0.628 118.432 119.070 -0.017 0.000 2.557 426 H HA -0.084 4.472 4.556 -0.000 0.000 0.287 426 H C 1.110 176.420 175.328 -0.031 0.000 1.043 426 H CA 1.594 57.624 56.048 -0.031 0.000 1.226 426 H CB -0.144 29.585 29.762 -0.055 0.000 1.361 426 H HN 0.186 nan 8.280 nan 0.000 0.592 427 T N -3.926 110.423 114.554 -0.341 0.000 3.170 427 T HA 0.088 4.438 4.350 -0.000 0.000 0.288 427 T C 0.524 175.175 174.700 -0.081 0.000 0.992 427 T CA -0.075 61.910 62.100 -0.193 0.000 0.909 427 T CB -0.488 68.210 68.868 -0.282 0.000 1.133 427 T HN 0.443 nan 8.240 nan 0.000 0.530 428 N N 1.120 119.789 118.700 -0.050 0.000 2.721 428 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 428 N C -0.333 175.184 175.510 0.012 0.000 1.072 428 N CA 0.399 53.440 53.050 -0.014 0.000 0.710 428 N CB -2.435 36.037 38.487 -0.024 0.000 0.993 428 N HN 0.785 nan 8.380 nan 0.000 0.547 429 Y N 0.437 120.697 120.300 -0.067 0.000 3.083 429 Y HA -0.079 4.471 4.550 -0.000 0.000 0.350 429 Y C 0.593 176.493 175.900 -0.001 0.000 1.266 429 Y CA 0.775 58.864 58.100 -0.018 0.000 1.594 429 Y CB 0.323 38.847 38.460 0.107 0.000 1.179 429 Y HN 0.340 nan 8.280 nan 0.000 0.602 430 E N 6.031 125.775 120.200 -0.759 0.000 2.109 430 E HA 0.275 4.625 4.350 -0.000 0.000 0.278 430 E C -1.438 174.500 176.600 -1.103 0.000 0.954 430 E CA -0.890 55.127 56.400 -0.638 0.000 0.779 430 E CB 0.467 29.947 29.700 -0.366 0.000 1.093 430 E HN 0.637 nan 8.360 nan 0.000 0.401 431 L N 4.886 125.664 121.223 -0.741 0.000 2.660 431 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 431 L C -0.747 175.828 176.870 -0.492 0.000 1.194 431 L CA 0.879 55.304 54.840 -0.692 0.000 0.945 431 L CB 0.143 41.840 42.059 -0.602 0.000 1.212 431 L HN 0.467 nan 8.230 nan 0.000 0.490 432 D N 6.103 126.276 120.400 -0.378 0.000 2.454 432 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 432 D C -0.500 175.669 176.300 -0.218 0.000 1.129 432 D CA -0.311 53.546 54.000 -0.238 0.000 0.877 432 D CB 0.444 41.156 40.800 -0.147 0.000 1.082 432 D HN 0.500 nan 8.370 nan 0.000 0.537 433 I N 3.320 123.724 120.570 -0.277 0.000 2.337 433 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 433 I C 0.889 176.906 176.117 -0.166 0.000 1.046 433 I CA -0.466 60.673 61.300 -0.268 0.000 1.324 433 I CB 0.844 38.581 38.000 -0.439 0.000 1.409 433 I HN 0.059 nan 8.210 nan 0.000 0.494 434 K N 7.187 127.513 120.400 -0.123 0.000 2.234 434 K HA 0.312 4.632 4.320 -0.000 0.000 0.282 434 K C -0.497 176.071 176.600 -0.053 0.000 1.039 434 K CA -0.409 55.830 56.287 -0.081 0.000 0.928 434 K CB 0.845 33.302 32.500 -0.071 0.000 1.039 434 K HN 0.550 nan 8.250 nan 0.000 0.470 435 E N 1.958 122.133 120.200 -0.042 0.000 2.179 435 E HA 0.160 4.510 4.350 -0.000 0.000 0.275 435 E C -0.694 175.896 176.600 -0.017 0.000 0.945 435 E CA -0.561 55.827 56.400 -0.020 0.000 0.792 435 E CB 1.760 31.450 29.700 -0.017 0.000 1.125 435 E HN 0.669 nan 8.360 nan 0.000 0.397 436 T N 0.782 115.332 114.554 -0.007 0.000 4.076 436 T HA 0.269 4.619 4.350 -0.000 0.000 0.222 436 T C 0.390 175.093 174.700 0.005 0.000 1.008 436 T CA -0.396 61.699 62.100 -0.008 0.000 1.486 436 T CB -0.150 68.703 68.868 -0.025 0.000 0.828 436 T HN 0.469 nan 8.240 nan 0.000 0.625 437 L N -0.214 121.020 121.223 0.018 0.000 2.848 437 L HA -0.214 4.125 4.340 -0.000 0.000 0.400 437 L C 1.316 178.203 176.870 0.028 0.000 2.308 437 L CA 2.587 57.444 54.840 0.028 0.000 2.916 437 L CB -2.133 39.942 42.059 0.026 0.000 1.824 437 L HN 0.936 nan 8.230 nan 0.000 0.807 438 T N -0.339 114.226 114.554 0.018 0.000 2.770 438 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 438 T C 0.041 174.776 174.700 0.059 0.000 0.981 438 T CA -0.628 61.494 62.100 0.037 0.000 0.955 438 T CB 0.987 69.864 68.868 0.016 0.000 1.060 438 T HN 0.294 nan 8.240 nan 0.000 0.531 439 L N 0.965 122.257 121.223 0.115 0.000 2.386 439 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 439 L C -0.283 176.756 176.870 0.282 0.000 0.993 439 L CA -1.045 53.899 54.840 0.174 0.000 0.819 439 L CB 1.945 44.128 42.059 0.207 0.000 1.294 439 L HN 0.926 nan 8.230 nan 0.000 0.414 440 K N 1.845 122.307 120.400 0.103 0.000 2.551 440 K HA 0.607 4.927 4.320 -0.000 0.000 0.269 440 K C -3.110 173.241 176.600 -0.415 0.000 0.949 440 K CA -1.949 54.226 56.287 -0.186 0.000 0.849 440 K CB 2.475 34.906 32.500 -0.116 0.000 1.411 440 K HN 0.070 nan 8.250 nan 0.000 0.432 441 P HA 0.119 nan 4.420 nan 0.000 0.277 441 P C -1.188 175.969 177.300 -0.238 0.000 1.354 441 P CA -0.139 62.612 63.100 -0.582 0.000 0.891 441 P CB 0.831 32.018 31.700 -0.854 0.000 1.058 442 E N 3.275 123.406 120.200 -0.115 0.000 2.344 442 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 442 E C 1.315 177.949 176.600 0.056 0.000 1.021 442 E CA 0.800 57.177 56.400 -0.038 0.000 0.887 442 E CB -0.387 29.291 29.700 -0.038 0.000 0.997 442 E HN 0.618 nan 8.360 nan 0.000 0.429 443 G N 4.277 113.078 108.800 0.002 0.000 2.203 443 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 443 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 443 G C -0.100 174.729 174.900 -0.117 0.000 1.012 443 G CA 0.276 45.381 45.100 0.008 0.000 0.749 443 G HN 0.491 nan 8.290 nan 0.000 0.512 444 F N 1.834 121.435 119.950 -0.582 0.000 2.471 444 F HA 0.540 5.067 4.527 -0.000 0.000 0.365 444 F C 0.487 175.950 175.800 -0.561 0.000 1.095 444 F CA -1.093 56.236 58.000 -1.119 0.000 1.174 444 F CB 0.785 39.162 39.000 -1.039 0.000 1.105 444 F HN 0.577 nan 8.300 nan 0.000 0.535 445 V N 5.985 125.456 119.914 -0.740 0.000 2.962 445 V HA 0.935 5.055 4.120 -0.000 0.000 0.313 445 V C -0.915 174.799 176.094 -0.634 0.000 1.099 445 V CA -0.484 61.431 62.300 -0.641 0.000 0.971 445 V CB 1.086 32.608 31.823 -0.501 0.000 1.028 445 V HN 0.952 nan 8.190 nan 0.000 0.430 446 V N -0.076 119.607 119.914 -0.384 0.000 3.202 446 V HA 0.737 4.857 4.120 -0.000 0.000 0.306 446 V C -0.931 175.188 176.094 0.043 0.000 1.283 446 V CA -1.017 61.216 62.300 -0.111 0.000 1.065 446 V CB 2.170 33.874 31.823 -0.198 0.000 1.079 446 V HN 1.049 nan 8.190 nan 0.000 0.448 447 K N 0.761 121.214 120.400 0.088 0.000 2.259 447 K HA 0.880 5.200 4.320 -0.000 0.000 0.249 447 K C -0.778 175.677 176.600 -0.241 0.000 0.942 447 K CA -0.409 55.785 56.287 -0.156 0.000 0.816 447 K CB 2.248 34.617 32.500 -0.217 0.000 1.155 447 K HN 1.207 nan 8.250 nan 0.000 0.428 448 A N 2.571 125.148 122.820 -0.404 0.000 2.343 448 A HA 0.352 4.672 4.320 -0.000 0.000 0.308 448 A C -1.012 176.412 177.584 -0.267 0.000 1.092 448 A CA -0.677 51.016 52.037 -0.574 0.000 0.751 448 A CB 0.926 19.296 19.000 -1.050 0.000 1.203 448 A HN 0.659 nan 8.150 nan 0.000 0.452 449 K N 2.602 122.914 120.400 -0.147 0.000 2.293 449 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 449 K C 0.097 176.772 176.600 0.125 0.000 1.010 449 K CA -0.175 56.112 56.287 -0.001 0.000 0.875 449 K CB 0.966 33.449 32.500 -0.030 0.000 1.106 449 K HN 0.716 nan 8.250 nan 0.000 0.450 450 S N 3.363 119.178 115.700 0.192 0.000 2.563 450 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 450 S C 0.630 175.203 174.600 -0.045 0.000 1.331 450 S CA 0.262 58.488 58.200 0.043 0.000 1.047 450 S CB 0.539 63.758 63.200 0.030 0.000 0.859 450 S HN 0.721 nan 8.310 nan 0.000 0.514 451 K N 1.815 122.141 120.400 -0.122 0.000 2.374 451 K HA 0.137 4.457 4.320 -0.000 0.000 0.196 451 K C -0.265 176.301 176.600 -0.056 0.000 1.023 451 K CA -0.228 56.017 56.287 -0.070 0.000 1.103 451 K CB 0.108 32.562 32.500 -0.077 0.000 0.848 451 K HN 0.523 nan 8.250 nan 0.000 0.528 452 K N 0.967 121.325 120.400 -0.069 0.000 3.244 452 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 452 K C -0.731 175.858 176.600 -0.019 0.000 1.016 452 K CA 0.768 57.029 56.287 -0.042 0.000 0.754 452 K CB -2.002 30.483 32.500 -0.025 0.000 1.326 452 K HN 0.312 nan 8.250 nan 0.000 0.465 453 I N 1.301 121.881 120.570 0.016 0.000 2.339 453 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 453 I C -1.739 174.434 176.117 0.093 0.000 0.994 453 I CA -2.394 58.946 61.300 0.066 0.000 1.191 453 I CB 1.292 39.329 38.000 0.061 0.000 1.343 453 I HN -0.111 nan 8.210 nan 0.000 0.458 454 P HA 0.001 nan 4.420 nan 0.000 0.266 454 P C -0.192 177.120 177.300 0.021 0.000 1.180 454 P CA 0.291 63.401 63.100 0.017 0.000 0.765 454 P CB 0.303 32.013 31.700 0.018 0.000 0.806 455 L N 0.000 121.195 121.223 -0.047 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 455 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 455 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502