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 2bmh_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL 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 0.000 174.628 174.700 -0.120 0.000 1.109 1 T CA 0.000 62.054 62.100 -0.076 0.000 1.349 1 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 2 I N 1.507 122.018 120.570 -0.098 0.000 2.556 2 I HA 0.692 4.862 4.170 -0.000 0.000 0.284 2 I C -0.078 175.969 176.117 -0.116 0.000 1.114 2 I CA -0.324 60.904 61.300 -0.119 0.000 1.418 2 I CB 0.647 38.613 38.000 -0.056 0.000 1.394 2 I HN 0.276 nan 8.210 nan 0.000 0.552 3 K N 4.226 124.519 120.400 -0.178 0.000 2.306 3 K HA 0.418 4.737 4.320 -0.000 0.000 0.236 3 K C -0.891 175.743 176.600 0.057 0.000 1.013 3 K CA -0.745 55.493 56.287 -0.082 0.000 0.857 3 K CB 1.414 33.834 32.500 -0.133 0.000 1.214 3 K HN 0.670 nan 8.250 nan 0.000 0.449 4 E N 1.585 121.846 120.200 0.102 0.000 2.200 4 E HA 0.147 4.497 4.350 -0.000 0.000 0.283 4 E C -0.904 175.826 176.600 0.216 0.000 1.015 4 E CA -0.391 56.088 56.400 0.131 0.000 0.819 4 E CB 0.898 30.645 29.700 0.077 0.000 1.081 4 E HN 0.406 nan 8.360 nan 0.000 0.397 5 M N 7.034 126.770 119.600 0.227 0.000 2.188 5 M HA 0.238 4.718 4.480 -0.000 0.000 0.354 5 M C -2.086 174.282 176.300 0.114 0.000 1.342 5 M CA -1.559 53.837 55.300 0.160 0.000 1.117 5 M CB 0.753 33.382 32.600 0.049 0.000 1.670 5 M HN 0.338 nan 8.290 nan 0.000 0.466 6 P HA 0.036 nan 4.420 nan 0.000 0.269 6 P C -1.799 175.582 177.300 0.134 0.000 1.215 6 P CA -0.058 63.102 63.100 0.100 0.000 0.780 6 P CB 0.749 32.502 31.700 0.088 0.000 0.898 7 Q N 1.495 121.344 119.800 0.081 0.000 2.377 7 Q HA 0.474 4.814 4.340 -0.000 0.000 0.279 7 Q C -2.779 173.217 176.000 -0.007 0.000 1.049 7 Q CA -1.982 53.875 55.803 0.090 0.000 0.825 7 Q CB 2.127 30.900 28.738 0.058 0.000 1.401 7 Q HN 0.230 nan 8.270 nan 0.000 0.404 8 P HA 0.081 nan 4.420 nan 0.000 0.272 8 P C -1.437 175.799 177.300 -0.106 0.000 1.240 8 P CA -0.315 62.738 63.100 -0.078 0.000 0.791 8 P CB 0.395 32.069 31.700 -0.044 0.000 0.978 9 K N -0.273 120.043 120.400 -0.141 0.000 2.448 9 K HA 0.230 4.550 4.320 -0.000 0.000 0.278 9 K C -0.314 176.017 176.600 -0.449 0.000 1.009 9 K CA -0.104 56.003 56.287 -0.299 0.000 0.995 9 K CB -0.360 31.910 32.500 -0.384 0.000 0.917 9 K HN 0.236 nan 8.250 nan 0.000 0.481 10 T N 2.588 116.871 114.554 -0.451 0.000 2.913 10 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 10 T C -0.630 173.713 174.700 -0.594 0.000 1.008 10 T CA -0.342 61.544 62.100 -0.356 0.000 1.067 10 T CB 0.149 68.900 68.868 -0.195 0.000 0.996 10 T HN 0.458 nan 8.240 nan 0.000 0.513 11 F N 1.933 121.855 119.950 -0.047 0.000 2.523 11 F HA 0.478 5.005 4.527 -0.000 0.000 0.322 11 F C 1.247 177.032 175.800 -0.026 0.000 1.361 11 F CA -0.452 57.530 58.000 -0.030 0.000 1.151 11 F CB 0.194 39.179 39.000 -0.025 0.000 1.391 11 F HN 0.951 nan 8.300 nan 0.000 0.566 12 G N 1.760 110.597 108.800 0.063 0.000 2.574 12 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.286 12 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.286 12 G C 1.028 175.952 174.900 0.040 0.000 1.212 12 G CA 0.728 45.855 45.100 0.044 0.000 0.979 12 G HN 0.507 nan 8.290 nan 0.000 0.557 13 E N 0.419 120.643 120.200 0.039 0.000 2.333 13 E HA 0.087 4.437 4.350 -0.000 0.000 0.198 13 E C 2.367 178.989 176.600 0.037 0.000 1.007 13 E CA 1.344 57.761 56.400 0.030 0.000 0.845 13 E CB -0.155 29.561 29.700 0.025 0.000 0.766 13 E HN 0.345 nan 8.360 nan 0.000 0.507 14 L N 0.346 121.606 121.223 0.062 0.000 2.240 14 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 14 L C 0.811 177.719 176.870 0.064 0.000 1.106 14 L CA 0.827 55.708 54.840 0.068 0.000 0.793 14 L CB -0.630 41.482 42.059 0.088 0.000 0.927 14 L HN -0.002 nan 8.230 nan 0.000 0.446 15 K N -0.511 119.925 120.400 0.060 0.000 2.311 15 K HA -0.334 3.986 4.320 -0.000 0.000 0.220 15 K C 0.950 177.563 176.600 0.021 0.000 1.535 15 K CA 1.900 58.182 56.287 -0.009 0.000 0.473 15 K CB -1.582 30.878 32.500 -0.066 0.000 0.750 15 K HN 0.253 nan 8.250 nan 0.000 0.752 16 N N 1.133 119.732 118.700 -0.168 0.000 2.353 16 N HA 0.163 4.903 4.740 -0.000 0.000 0.185 16 N C 1.653 177.128 175.510 -0.059 0.000 1.098 16 N CA 0.361 53.276 53.050 -0.226 0.000 0.872 16 N CB 0.156 38.142 38.487 -0.835 0.000 0.970 16 N HN 0.278 nan 8.380 nan 0.000 0.467 17 L N 1.499 122.730 121.223 0.014 0.000 2.089 17 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 17 L C -0.923 176.032 176.870 0.142 0.000 1.079 17 L CA 1.728 56.671 54.840 0.172 0.000 0.758 17 L CB -0.557 41.574 42.059 0.120 0.000 0.891 17 L HN 0.096 nan 8.230 nan 0.000 0.433 18 P HA -0.146 nan 4.420 nan 0.000 0.228 18 P C 1.423 178.706 177.300 -0.029 0.000 1.151 18 P CA 1.160 64.216 63.100 -0.074 0.000 0.770 18 P CB 0.046 31.538 31.700 -0.346 0.000 0.786 19 L N -2.030 119.258 121.223 0.109 0.000 2.418 19 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 19 L C 1.416 178.367 176.870 0.135 0.000 1.125 19 L CA 0.488 55.411 54.840 0.139 0.000 0.835 19 L CB -0.207 41.990 42.059 0.230 0.000 0.953 19 L HN -0.018 nan 8.230 nan 0.000 0.454 20 L N 0.710 122.036 121.223 0.172 0.000 3.108 20 L HA 0.177 4.517 4.340 -0.000 0.000 0.251 20 L C 0.350 177.253 176.870 0.056 0.000 1.315 20 L CA 0.004 54.903 54.840 0.098 0.000 1.048 20 L CB -0.118 42.001 42.059 0.099 0.000 1.432 20 L HN 0.213 nan 8.230 nan 0.000 0.543 21 N N 1.153 119.871 118.700 0.030 0.000 3.034 21 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 21 N C -0.665 174.844 175.510 -0.002 0.000 1.166 21 N CA 0.312 53.367 53.050 0.008 0.000 1.081 21 N CB 0.571 39.050 38.487 -0.014 0.000 1.378 21 N HN 0.152 nan 8.380 nan 0.000 0.520 22 T N 0.019 114.573 114.554 -0.000 0.000 2.786 22 T HA 0.134 4.484 4.350 -0.000 0.000 0.316 22 T C -0.511 174.185 174.700 -0.008 0.000 1.503 22 T CA -0.486 61.608 62.100 -0.008 0.000 1.019 22 T CB 1.208 70.068 68.868 -0.012 0.000 1.415 22 T HN 0.139 nan 8.240 nan 0.000 0.496 23 D N 1.328 121.721 120.400 -0.012 0.000 2.339 23 D HA 0.200 4.840 4.640 -0.000 0.000 0.217 23 D C 0.049 176.341 176.300 -0.012 0.000 1.050 23 D CA 0.501 54.495 54.000 -0.010 0.000 0.856 23 D CB 0.444 41.236 40.800 -0.013 0.000 0.922 23 D HN 0.377 nan 8.370 nan 0.000 0.518 24 K N 1.234 121.623 120.400 -0.017 0.000 2.762 24 K HA 0.174 4.494 4.320 -0.000 0.000 0.180 24 K C -1.878 174.709 176.600 -0.021 0.000 1.067 24 K CA -1.254 55.022 56.287 -0.019 0.000 0.973 24 K CB 2.231 34.713 32.500 -0.029 0.000 1.290 24 K HN -0.111 nan 8.250 nan 0.000 0.604 25 P HA -0.190 nan 4.420 nan 0.000 0.215 25 P C 1.401 178.655 177.300 -0.075 0.000 1.157 25 P CA 1.061 64.126 63.100 -0.058 0.000 0.868 25 P CB 0.271 31.934 31.700 -0.061 0.000 0.788 26 V N 0.703 120.594 119.914 -0.038 0.000 2.287 26 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 26 V C 2.899 178.994 176.094 0.002 0.000 1.053 26 V CA 2.049 64.334 62.300 -0.025 0.000 1.027 26 V CB -1.539 30.302 31.823 0.029 0.000 0.646 26 V HN 0.131 nan 8.190 nan 0.000 0.447 27 Q N -0.382 119.439 119.800 0.035 0.000 2.170 27 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 27 Q C 2.356 178.367 176.000 0.019 0.000 0.976 27 Q CA 1.679 57.523 55.803 0.068 0.000 0.858 27 Q CB -0.369 28.403 28.738 0.058 0.000 0.907 27 Q HN 0.698 nan 8.270 nan 0.000 0.433 28 A N 0.236 123.044 122.820 -0.020 0.000 1.929 28 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 28 A C 1.865 179.408 177.584 -0.069 0.000 1.176 28 A CA 0.800 52.815 52.037 -0.037 0.000 0.628 28 A CB -0.254 18.721 19.000 -0.041 0.000 0.816 28 A HN 0.228 nan 8.150 nan 0.000 0.444 29 L N -0.714 120.440 121.223 -0.115 0.000 2.141 29 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 29 L C 2.499 179.323 176.870 -0.076 0.000 1.094 29 L CA 1.567 56.306 54.840 -0.168 0.000 0.763 29 L CB -0.959 40.893 42.059 -0.345 0.000 0.908 29 L HN 0.406 nan 8.230 nan 0.000 0.437 30 M N -1.394 118.180 119.600 -0.044 0.000 2.229 30 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 30 M C 1.999 178.290 176.300 -0.016 0.000 1.063 30 M CA 1.295 56.587 55.300 -0.013 0.000 1.114 30 M CB -0.171 32.434 32.600 0.008 0.000 1.387 30 M HN 0.021 nan 8.290 nan 0.000 0.420 31 K N 0.555 120.938 120.400 -0.027 0.000 2.062 31 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 31 K C 1.777 178.332 176.600 -0.075 0.000 1.051 31 K CA 1.324 57.591 56.287 -0.034 0.000 0.941 31 K CB -0.529 31.956 32.500 -0.024 0.000 0.719 31 K HN 0.409 nan 8.250 nan 0.000 0.440 32 I N 1.215 121.709 120.570 -0.127 0.000 2.286 32 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 32 I C 2.381 178.312 176.117 -0.310 0.000 1.115 32 I CA 1.030 62.170 61.300 -0.268 0.000 1.392 32 I CB -0.368 37.384 38.000 -0.412 0.000 1.065 32 I HN 0.030 nan 8.210 nan 0.000 0.418 33 A N 0.333 123.079 122.820 -0.124 0.000 1.969 33 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 33 A C 1.945 179.531 177.584 0.004 0.000 1.169 33 A CA 1.722 53.784 52.037 0.042 0.000 0.635 33 A CB -0.454 18.641 19.000 0.159 0.000 0.810 33 A HN 0.308 nan 8.150 nan 0.000 0.445 34 D N 0.091 120.479 120.400 -0.020 0.000 2.117 34 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 34 D C 2.087 178.375 176.300 -0.021 0.000 0.987 34 D CA 1.735 55.729 54.000 -0.010 0.000 0.829 34 D CB -0.292 40.501 40.800 -0.011 0.000 0.961 34 D HN 0.870 nan 8.370 nan 0.000 0.460 35 E N 0.073 120.241 120.200 -0.052 0.000 2.170 35 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 35 E C 2.139 178.704 176.600 -0.059 0.000 0.981 35 E CA 0.412 56.779 56.400 -0.054 0.000 0.830 35 E CB -0.252 29.409 29.700 -0.066 0.000 0.775 35 E HN 0.242 nan 8.360 nan 0.000 0.470 36 L N 0.254 121.420 121.223 -0.094 0.000 2.354 36 L HA 0.284 4.624 4.340 -0.000 0.000 0.212 36 L C 1.237 178.125 176.870 0.029 0.000 1.091 36 L CA 0.451 55.253 54.840 -0.064 0.000 0.828 36 L CB 0.021 41.970 42.059 -0.184 0.000 0.973 36 L HN 0.424 nan 8.230 nan 0.000 0.461 37 G N 1.105 109.935 108.800 0.051 0.000 2.472 37 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.205 37 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.205 37 G C 0.523 175.490 174.900 0.111 0.000 1.270 37 G CA 0.042 45.188 45.100 0.077 0.000 0.974 37 G HN 0.371 nan 8.290 nan 0.000 0.542 38 E N -0.558 119.691 120.200 0.082 0.000 2.219 38 E HA 0.009 4.359 4.350 -0.000 0.000 0.198 38 E C 1.275 177.887 176.600 0.021 0.000 0.998 38 E CA 1.603 58.037 56.400 0.056 0.000 0.818 38 E CB 0.605 30.337 29.700 0.052 0.000 0.741 38 E HN 0.992 nan 8.360 nan 0.000 0.477 39 I N -0.611 119.973 120.570 0.023 0.000 2.842 39 I HA 0.448 4.618 4.170 -0.000 0.000 0.297 39 I C -1.862 174.304 176.117 0.082 0.000 1.380 39 I CA -1.317 59.940 61.300 -0.072 0.000 1.018 39 I CB 1.828 39.632 38.000 -0.327 0.000 1.311 39 I HN 0.101 nan 8.210 nan 0.000 0.439 40 F N 4.526 124.447 119.950 -0.048 0.000 2.703 40 F HA 0.519 5.046 4.527 -0.000 0.000 0.308 40 F C -1.850 174.002 175.800 0.087 0.000 1.126 40 F CA -0.965 57.043 58.000 0.013 0.000 0.959 40 F CB 1.068 40.102 39.000 0.057 0.000 1.297 40 F HN 0.386 nan 8.300 nan 0.000 0.441 41 K N 2.781 123.341 120.400 0.268 0.000 2.183 41 K HA 0.580 4.900 4.320 -0.000 0.000 0.274 41 K C -2.125 174.721 176.600 0.411 0.000 1.009 41 K CA -0.526 55.874 56.287 0.188 0.000 0.888 41 K CB 1.174 33.733 32.500 0.098 0.000 1.078 41 K HN 0.728 nan 8.250 nan 0.000 0.459 42 F N 2.882 122.978 119.950 0.243 0.000 2.482 42 F HA 0.350 4.877 4.527 -0.000 0.000 0.331 42 F C -0.703 175.201 175.800 0.172 0.000 1.115 42 F CA -0.483 57.707 58.000 0.317 0.000 0.955 42 F CB 1.721 41.016 39.000 0.490 0.000 1.136 42 F HN 0.615 nan 8.300 nan 0.000 0.452 43 E N 3.926 123.924 120.200 -0.337 0.000 2.238 43 E HA 0.795 5.145 4.350 -0.000 0.000 0.267 43 E C -1.621 174.836 176.600 -0.238 0.000 0.887 43 E CA -0.976 55.326 56.400 -0.163 0.000 0.769 43 E CB 1.890 31.524 29.700 -0.110 0.000 1.187 43 E HN 0.793 nan 8.360 nan 0.000 0.416 44 A N 3.898 126.705 122.820 -0.021 0.000 2.556 44 A HA 0.636 4.956 4.320 -0.000 0.000 0.294 44 A C -2.727 174.880 177.584 0.039 0.000 1.091 44 A CA -1.694 50.364 52.037 0.035 0.000 0.704 44 A CB 1.328 20.434 19.000 0.177 0.000 1.300 44 A HN 0.455 nan 8.150 nan 0.000 0.406 45 P HA 0.273 nan 4.420 nan 0.000 0.258 45 P C 1.018 178.339 177.300 0.034 0.000 1.187 45 P CA 2.349 65.467 63.100 0.030 0.000 0.767 45 P CB 0.397 32.116 31.700 0.032 0.000 0.770 46 G N 2.573 111.388 108.800 0.025 0.000 2.225 46 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 46 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 46 G C 0.282 175.197 174.900 0.024 0.000 0.988 46 G CA -0.110 45.003 45.100 0.021 0.000 0.625 46 G HN 0.687 nan 8.290 nan 0.000 0.527 47 R N -0.619 119.906 120.500 0.041 0.000 2.673 47 R HA 0.668 5.008 4.340 -0.000 0.000 0.281 47 R C -1.483 174.856 176.300 0.064 0.000 0.991 47 R CA -0.553 55.576 56.100 0.049 0.000 0.896 47 R CB 2.264 32.604 30.300 0.066 0.000 1.201 47 R HN 0.205 nan 8.270 nan 0.000 0.457 48 V N 2.684 122.626 119.914 0.046 0.000 2.577 48 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 48 V C -0.951 175.152 176.094 0.015 0.000 1.042 48 V CA -0.556 61.772 62.300 0.047 0.000 0.872 48 V CB 2.221 34.057 31.823 0.021 0.000 0.998 48 V HN 0.901 nan 8.190 nan 0.000 0.423 49 T N 4.320 118.885 114.554 0.018 0.000 2.933 49 T HA 0.614 4.964 4.350 -0.000 0.000 0.305 49 T C -0.607 173.948 174.700 -0.241 0.000 1.092 49 T CA -0.885 61.121 62.100 -0.157 0.000 1.008 49 T CB 1.930 70.622 68.868 -0.293 0.000 1.102 49 T HN 0.550 nan 8.240 nan 0.000 0.469 50 R N 1.080 121.368 120.500 -0.354 0.000 2.407 50 R HA 0.587 4.927 4.340 -0.000 0.000 0.303 50 R C -1.280 174.645 176.300 -0.624 0.000 0.981 50 R CA -0.699 55.178 56.100 -0.371 0.000 0.905 50 R CB 1.042 31.193 30.300 -0.248 0.000 1.099 50 R HN 0.577 nan 8.270 nan 0.000 0.459 51 Y N 2.543 122.458 120.300 -0.642 0.000 2.335 51 Y HA 0.346 4.896 4.550 -0.000 0.000 0.338 51 Y C -0.532 175.083 175.900 -0.476 0.000 0.977 51 Y CA -0.913 56.806 58.100 -0.634 0.000 1.114 51 Y CB 1.190 39.077 38.460 -0.955 0.000 1.182 51 Y HN 0.232 nan 8.280 nan 0.000 0.463 52 L N 2.183 123.277 121.223 -0.215 0.000 2.309 52 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 52 L C 0.637 177.444 176.870 -0.106 0.000 1.036 52 L CA 0.405 55.140 54.840 -0.175 0.000 0.806 52 L CB 1.847 43.769 42.059 -0.228 0.000 1.220 52 L HN 0.666 nan 8.230 nan 0.000 0.429 53 S N -1.281 114.391 115.700 -0.047 0.000 2.649 53 S HA 0.109 4.579 4.470 -0.000 0.000 0.246 53 S C 0.399 175.009 174.600 0.017 0.000 1.057 53 S CA -0.186 58.008 58.200 -0.009 0.000 1.051 53 S CB 0.512 63.734 63.200 0.038 0.000 1.018 53 S HN 0.688 nan 8.310 nan 0.000 0.569 54 S N 1.439 117.146 115.700 0.012 0.000 2.585 54 S HA 0.372 4.842 4.470 -0.000 0.000 0.277 54 S C 0.754 175.378 174.600 0.039 0.000 1.241 54 S CA -0.580 57.643 58.200 0.039 0.000 1.041 54 S CB 1.361 64.584 63.200 0.039 0.000 0.987 54 S HN 0.162 nan 8.310 nan 0.000 0.512 55 Q N 1.451 121.294 119.800 0.070 0.000 2.167 55 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 55 Q C 2.119 178.147 176.000 0.048 0.000 0.970 55 Q CA 1.166 57.019 55.803 0.083 0.000 0.855 55 Q CB -0.216 28.578 28.738 0.093 0.000 0.911 55 Q HN 0.895 nan 8.270 nan 0.000 0.438 56 R N -0.030 120.492 120.500 0.037 0.000 2.080 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 56 R C 2.493 178.801 176.300 0.012 0.000 1.137 56 R CA 1.583 57.701 56.100 0.029 0.000 0.943 56 R CB -0.268 30.055 30.300 0.037 0.000 0.846 56 R HN 0.302 nan 8.270 nan 0.000 0.431 57 L N 0.648 121.872 121.223 0.002 0.000 2.044 57 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 57 L C 2.560 179.373 176.870 -0.095 0.000 1.075 57 L CA 1.092 55.913 54.840 -0.031 0.000 0.747 57 L CB -0.473 41.562 42.059 -0.039 0.000 0.903 57 L HN 0.378 nan 8.230 nan 0.000 0.435 58 I N -1.995 118.518 120.570 -0.096 0.000 2.756 58 I HA -0.224 3.946 4.170 -0.000 0.000 0.262 58 I C 2.417 178.437 176.117 -0.162 0.000 1.225 58 I CA 1.355 62.573 61.300 -0.137 0.000 1.472 58 I CB -0.377 37.569 38.000 -0.091 0.000 1.094 58 I HN 0.143 nan 8.210 nan 0.000 0.454 59 K N 1.254 121.570 120.400 -0.140 0.000 2.148 59 K HA -0.159 4.160 4.320 -0.000 0.000 0.204 59 K C 1.922 178.366 176.600 -0.260 0.000 1.050 59 K CA 1.640 57.766 56.287 -0.269 0.000 0.942 59 K CB 0.009 32.475 32.500 -0.057 0.000 0.724 59 K HN 0.552 nan 8.250 nan 0.000 0.446 60 E N -0.334 119.788 120.200 -0.131 0.000 2.060 60 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 60 E C 1.920 178.482 176.600 -0.063 0.000 0.974 60 E CA 0.687 57.057 56.400 -0.051 0.000 0.808 60 E CB -0.019 29.687 29.700 0.010 0.000 0.768 60 E HN 0.365 nan 8.360 nan 0.000 0.453 61 A N 0.652 123.311 122.820 -0.268 0.000 2.076 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 61 A C 2.048 179.496 177.584 -0.226 0.000 1.160 61 A CA 0.858 52.526 52.037 -0.614 0.000 0.653 61 A CB -0.636 17.949 19.000 -0.691 0.000 0.801 61 A HN 0.333 nan 8.150 nan 0.000 0.455 62 C N 0.920 120.143 119.300 -0.129 0.000 2.551 62 C HA 0.088 4.548 4.460 -0.000 0.000 0.284 62 C C 0.764 175.771 174.990 0.029 0.000 1.329 62 C CA -0.614 58.384 59.018 -0.034 0.000 1.683 62 C CB -1.694 25.963 27.740 -0.138 0.000 1.730 62 C HN 0.514 nan 8.230 nan 0.000 0.591 63 D N 1.326 121.785 120.400 0.097 0.000 2.393 63 D HA 0.019 4.659 4.640 -0.000 0.000 0.232 63 D C 0.915 177.288 176.300 0.121 0.000 1.192 63 D CA 0.174 54.244 54.000 0.117 0.000 0.882 63 D CB 0.469 41.351 40.800 0.137 0.000 1.038 63 D HN 0.486 nan 8.370 nan 0.000 0.499 64 E N 1.277 121.521 120.200 0.073 0.000 2.331 64 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 64 E C 1.648 178.240 176.600 -0.014 0.000 1.008 64 E CA 0.764 57.183 56.400 0.032 0.000 0.843 64 E CB 0.201 29.919 29.700 0.031 0.000 0.761 64 E HN 0.472 nan 8.360 nan 0.000 0.507 65 S N -0.063 115.629 115.700 -0.014 0.000 2.528 65 S HA 0.087 4.557 4.470 -0.000 0.000 0.219 65 S C 1.734 176.261 174.600 -0.122 0.000 0.985 65 S CA -0.016 58.152 58.200 -0.052 0.000 0.914 65 S CB 0.275 63.457 63.200 -0.029 0.000 0.776 65 S HN 0.126 nan 8.310 nan 0.000 0.526 66 R N -0.869 119.539 120.500 -0.155 0.000 2.257 66 R HA 0.450 4.790 4.340 -0.000 0.000 0.195 66 R C -0.739 175.112 176.300 -0.750 0.000 0.921 66 R CA 0.291 56.144 56.100 -0.412 0.000 1.069 66 R CB 0.380 30.452 30.300 -0.380 0.000 1.115 66 R HN 0.339 nan 8.270 nan 0.000 0.571 67 F N -0.201 119.658 119.950 -0.151 0.000 2.577 67 F HA 0.408 4.935 4.527 -0.000 0.000 0.318 67 F C -0.347 175.290 175.800 -0.272 0.000 1.065 67 F CA -1.186 56.678 58.000 -0.228 0.000 0.929 67 F CB 1.953 40.867 39.000 -0.142 0.000 1.237 67 F HN -0.245 nan 8.300 nan 0.000 0.468 68 D N 0.418 120.662 120.400 -0.259 0.000 2.552 68 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 68 D C -1.328 174.948 176.300 -0.040 0.000 1.139 68 D CA -0.840 53.018 54.000 -0.236 0.000 0.914 68 D CB 1.967 42.538 40.800 -0.382 0.000 1.461 68 D HN 0.457 nan 8.370 nan 0.000 0.462 69 K N 1.591 122.022 120.400 0.051 0.000 2.451 69 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 69 K C -0.574 176.194 176.600 0.280 0.000 1.020 69 K CA -0.158 56.186 56.287 0.094 0.000 1.008 69 K CB 0.299 32.755 32.500 -0.074 0.000 0.917 69 K HN 0.341 nan 8.250 nan 0.000 0.478 70 N N 3.961 122.795 118.700 0.222 0.000 2.417 70 N HA 0.247 4.987 4.740 -0.000 0.000 0.300 70 N C -1.314 174.083 175.510 -0.189 0.000 1.102 70 N CA -0.646 52.516 53.050 0.187 0.000 0.886 70 N CB 0.939 39.570 38.487 0.239 0.000 1.203 70 N HN 0.510 nan 8.380 nan 0.000 0.496 71 L N 2.778 123.727 121.223 -0.457 0.000 2.270 71 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 71 L C 0.430 177.126 176.870 -0.289 0.000 1.059 71 L CA -0.599 53.907 54.840 -0.558 0.000 0.839 71 L CB 0.398 41.903 42.059 -0.924 0.000 1.221 71 L HN 0.667 nan 8.230 nan 0.000 0.431 72 S N 1.752 117.314 115.700 -0.229 0.000 2.580 72 S HA 0.022 4.492 4.470 -0.000 0.000 0.266 72 S C 0.961 175.437 174.600 -0.207 0.000 1.354 72 S CA -0.634 57.468 58.200 -0.164 0.000 1.008 72 S CB 1.275 64.402 63.200 -0.122 0.000 0.898 72 S HN 0.529 nan 8.310 nan 0.000 0.555 73 Q N 1.122 120.802 119.800 -0.201 0.000 2.062 73 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 73 Q C 2.589 178.339 176.000 -0.417 0.000 0.996 73 Q CA 2.321 57.918 55.803 -0.342 0.000 0.859 73 Q CB -1.422 27.151 28.738 -0.275 0.000 0.920 73 Q HN 0.938 nan 8.270 nan 0.000 0.415 74 A N 0.751 123.473 122.820 -0.163 0.000 1.892 74 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 74 A C 2.260 179.830 177.584 -0.025 0.000 1.188 74 A CA 1.662 53.708 52.037 0.016 0.000 0.631 74 A CB -0.919 18.122 19.000 0.069 0.000 0.822 74 A HN 0.425 nan 8.150 nan 0.000 0.447 75 L N -1.184 119.962 121.223 -0.127 0.000 2.191 75 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 75 L C 2.513 179.249 176.870 -0.222 0.000 1.103 75 L CA 1.554 56.284 54.840 -0.185 0.000 0.769 75 L CB -0.476 41.384 42.059 -0.331 0.000 0.908 75 L HN 0.447 nan 8.230 nan 0.000 0.438 76 K N -0.720 119.513 120.400 -0.277 0.000 2.211 76 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 76 K C 2.001 178.507 176.600 -0.157 0.000 1.050 76 K CA 1.065 57.189 56.287 -0.272 0.000 0.945 76 K CB 0.009 32.306 32.500 -0.338 0.000 0.732 76 K HN 0.088 nan 8.250 nan 0.000 0.451 77 F N 0.265 120.156 119.950 -0.098 0.000 2.128 77 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 77 F C 2.267 177.988 175.800 -0.131 0.000 1.100 77 F CA 0.769 58.721 58.000 -0.080 0.000 1.260 77 F CB -1.040 37.929 39.000 -0.053 0.000 1.009 77 F HN -0.175 nan 8.300 nan 0.000 0.476 78 V N -0.569 119.336 119.914 -0.016 0.000 3.241 78 V HA -0.122 3.998 4.120 -0.000 0.000 0.269 78 V C 2.183 177.910 176.094 -0.613 0.000 1.151 78 V CA 1.485 63.494 62.300 -0.486 0.000 1.158 78 V CB -0.956 30.713 31.823 -0.256 0.000 0.764 78 V HN 0.349 nan 8.190 nan 0.000 0.508 79 R N 0.029 120.359 120.500 -0.284 0.000 2.189 79 R HA -0.100 4.240 4.340 -0.000 0.000 0.218 79 R C 1.810 178.000 176.300 -0.183 0.000 1.074 79 R CA 1.412 57.362 56.100 -0.249 0.000 0.991 79 R CB -0.260 29.925 30.300 -0.192 0.000 0.883 79 R HN 0.548 nan 8.270 nan 0.000 0.457 80 D N -0.003 120.359 120.400 -0.063 0.000 2.182 80 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 80 D C 1.220 177.642 176.300 0.204 0.000 0.986 80 D CA 1.364 55.451 54.000 0.146 0.000 0.847 80 D CB -0.000 41.034 40.800 0.390 0.000 0.942 80 D HN 0.477 nan 8.370 nan 0.000 0.467 81 F N -2.361 117.687 119.950 0.163 0.000 2.746 81 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 81 F C 1.563 177.469 175.800 0.176 0.000 1.095 81 F CA -0.327 57.745 58.000 0.120 0.000 1.224 81 F CB -0.061 38.929 39.000 -0.016 0.000 1.060 81 F HN -0.109 nan 8.300 nan 0.000 0.584 82 A N 0.764 123.487 122.820 -0.161 0.000 2.303 82 A HA 0.606 4.926 4.320 -0.000 0.000 0.217 82 A C 1.792 179.149 177.584 -0.378 0.000 1.205 82 A CA 0.438 52.437 52.037 -0.062 0.000 0.875 82 A CB -1.151 17.759 19.000 -0.152 0.000 0.910 82 A HN 0.782 nan 8.150 nan 0.000 0.501 83 G N 1.357 109.767 108.800 -0.651 0.000 2.582 83 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.300 83 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.300 83 G C 0.114 174.676 174.900 -0.563 0.000 1.300 83 G CA 0.355 44.853 45.100 -1.003 0.000 0.959 83 G HN 0.857 nan 8.290 nan 0.000 0.548 84 D N 1.500 121.613 120.400 -0.477 0.000 2.870 84 D HA 0.353 4.993 4.640 -0.000 0.000 0.241 84 D C 0.978 177.232 176.300 -0.078 0.000 1.234 84 D CA 0.515 54.407 54.000 -0.180 0.000 0.844 84 D CB -0.547 40.216 40.800 -0.061 0.000 1.051 84 D HN 0.794 nan 8.370 nan 0.000 0.469 85 G N 0.344 109.083 108.800 -0.101 0.000 2.539 85 G HA2 0.226 4.186 3.960 -0.000 0.000 0.258 85 G HA3 0.226 4.186 3.960 -0.000 0.000 0.258 85 G C 1.256 176.213 174.900 0.095 0.000 1.202 85 G CA -0.704 44.405 45.100 0.014 0.000 0.851 85 G HN 0.232 nan 8.290 nan 0.000 0.556 86 L N 0.390 121.702 121.223 0.148 0.000 2.030 86 L HA -0.269 4.071 4.340 -0.000 0.000 0.222 86 L C 2.531 179.590 176.870 0.316 0.000 1.082 86 L CA 1.829 56.829 54.840 0.267 0.000 0.785 86 L CB -0.440 41.759 42.059 0.233 0.000 0.895 86 L HN 0.608 nan 8.230 nan 0.000 0.439 87 F N 0.814 120.813 119.950 0.081 0.000 2.171 87 F HA -0.186 4.340 4.527 -0.000 0.000 0.300 87 F C 2.433 178.193 175.800 -0.066 0.000 1.090 87 F CA 1.855 59.871 58.000 0.026 0.000 1.293 87 F CB -0.175 38.843 39.000 0.030 0.000 1.013 87 F HN 0.119 nan 8.300 nan 0.000 0.486 88 T N -2.960 111.563 114.554 -0.052 0.000 3.054 88 T HA 0.209 4.559 4.350 -0.000 0.000 0.255 88 T C 0.866 175.363 174.700 -0.338 0.000 1.035 88 T CA 0.285 62.224 62.100 -0.269 0.000 0.941 88 T CB -0.304 68.445 68.868 -0.199 0.000 1.026 88 T HN 0.145 nan 8.240 nan 0.000 0.533 89 S N 0.040 115.622 115.700 -0.197 0.000 2.655 89 S HA 0.497 4.967 4.470 -0.000 0.000 0.265 89 S C -0.947 173.430 174.600 -0.371 0.000 1.240 89 S CA -0.814 57.287 58.200 -0.166 0.000 0.986 89 S CB 0.414 63.684 63.200 0.117 0.000 0.985 89 S HN 0.528 nan 8.310 nan 0.000 0.562 90 W N 0.689 121.823 121.300 -0.275 0.000 2.512 90 W HA 0.344 5.004 4.660 -0.000 0.000 0.335 90 W C 1.648 177.836 176.519 -0.552 0.000 1.088 90 W CA -0.532 56.530 57.345 -0.470 0.000 1.236 90 W CB 0.867 29.842 29.460 -0.807 0.000 1.307 90 W HN 0.680 nan 8.180 nan 0.000 0.567 91 T N 0.106 114.468 114.554 -0.320 0.000 2.822 91 T HA -0.290 4.060 4.350 -0.000 0.000 0.270 91 T C 1.438 176.006 174.700 -0.221 0.000 1.064 91 T CA 1.890 63.619 62.100 -0.619 0.000 1.131 91 T CB -0.386 68.201 68.868 -0.468 0.000 0.858 91 T HN 0.548 nan 8.240 nan 0.000 0.483 92 H N 0.565 119.656 119.070 0.035 0.000 2.548 92 H HA 0.270 4.826 4.556 -0.000 0.000 0.265 92 H C 0.248 175.657 175.328 0.135 0.000 0.969 92 H CA -0.010 56.082 56.048 0.074 0.000 1.155 92 H CB -0.052 29.724 29.762 0.023 0.000 1.394 92 H HN 0.385 nan 8.280 nan 0.000 0.570 93 E N 2.696 122.946 120.200 0.084 0.000 2.290 93 E HA 0.019 4.369 4.350 -0.000 0.000 0.277 93 E C 0.942 177.686 176.600 0.240 0.000 1.035 93 E CA -0.284 56.222 56.400 0.176 0.000 0.873 93 E CB 1.329 31.110 29.700 0.135 0.000 1.029 93 E HN 0.528 nan 8.360 nan 0.000 0.419 94 K N 2.893 123.409 120.400 0.194 0.000 2.281 94 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 94 K C 1.027 177.717 176.600 0.151 0.000 1.046 94 K CA 1.545 57.935 56.287 0.172 0.000 0.938 94 K CB -0.046 32.528 32.500 0.123 0.000 0.737 94 K HN 0.350 nan 8.250 nan 0.000 0.458 95 N N -0.323 118.465 118.700 0.148 0.000 2.309 95 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 95 N C 1.356 176.931 175.510 0.109 0.000 1.018 95 N CA 0.872 53.989 53.050 0.112 0.000 0.876 95 N CB -0.091 38.458 38.487 0.103 0.000 0.972 95 N HN 0.405 nan 8.380 nan 0.000 0.434 96 W N 2.012 123.344 121.300 0.054 0.000 2.413 96 W HA -0.028 4.632 4.660 -0.000 0.000 0.315 96 W C 2.172 178.752 176.519 0.101 0.000 1.186 96 W CA 1.077 58.459 57.345 0.062 0.000 1.326 96 W CB -0.191 29.283 29.460 0.024 0.000 1.153 96 W HN -0.255 nan 8.180 nan 0.000 0.489 97 K N 1.111 121.537 120.400 0.043 0.000 2.103 97 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 97 K C 2.000 178.501 176.600 -0.165 0.000 1.048 97 K CA 1.620 57.806 56.287 -0.167 0.000 0.930 97 K CB -0.533 32.092 32.500 0.208 0.000 0.716 97 K HN 0.227 nan 8.250 nan 0.000 0.444 98 K N -0.187 120.179 120.400 -0.057 0.000 1.985 98 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 98 K C 2.088 178.652 176.600 -0.060 0.000 1.047 98 K CA 1.293 57.565 56.287 -0.025 0.000 0.932 98 K CB -0.166 32.344 32.500 0.016 0.000 0.716 98 K HN 0.121 nan 8.250 nan 0.000 0.439 99 A N 1.285 124.052 122.820 -0.088 0.000 1.908 99 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 99 A C 2.096 179.607 177.584 -0.121 0.000 1.181 99 A CA 1.787 53.782 52.037 -0.069 0.000 0.627 99 A CB -1.014 17.952 19.000 -0.057 0.000 0.818 99 A HN 0.515 nan 8.150 nan 0.000 0.445 100 H N 0.377 119.185 119.070 -0.438 0.000 2.289 100 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 100 H C 1.704 176.908 175.328 -0.207 0.000 1.091 100 H CA 2.097 57.862 56.048 -0.471 0.000 1.274 100 H CB -0.131 29.017 29.762 -1.023 0.000 1.364 100 H HN 0.425 nan 8.280 nan 0.000 0.490 101 N N 0.536 119.190 118.700 -0.077 0.000 2.216 101 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 101 N C 2.358 177.843 175.510 -0.042 0.000 1.017 101 N CA 0.986 54.016 53.050 -0.033 0.000 0.861 101 N CB -0.103 38.407 38.487 0.038 0.000 0.986 101 N HN 0.459 nan 8.380 nan 0.000 0.428 102 I N 0.753 121.310 120.570 -0.022 0.000 2.193 102 I HA -0.172 3.998 4.170 -0.000 0.000 0.240 102 I C 2.019 178.163 176.117 0.045 0.000 1.084 102 I CA 0.834 62.143 61.300 0.015 0.000 1.365 102 I CB -0.235 37.785 38.000 0.033 0.000 1.064 102 I HN -0.002 nan 8.210 nan 0.000 0.410 103 L N 0.055 121.322 121.223 0.074 0.000 2.201 103 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 103 L C 2.485 179.488 176.870 0.221 0.000 1.105 103 L CA 0.425 55.385 54.840 0.200 0.000 0.775 103 L CB -0.362 41.894 42.059 0.328 0.000 0.913 103 L HN 0.274 nan 8.230 nan 0.000 0.440 104 L N 1.406 122.644 121.223 0.025 0.000 1.978 104 L HA -0.169 4.171 4.340 -0.000 0.000 0.218 104 L C -0.291 176.627 176.870 0.080 0.000 1.075 104 L CA 2.364 57.195 54.840 -0.015 0.000 0.767 104 L CB -1.602 40.323 42.059 -0.224 0.000 0.890 104 L HN 0.143 nan 8.230 nan 0.000 0.434 105 P HA -0.077 nan 4.420 nan 0.000 0.225 105 P C 1.450 178.772 177.300 0.037 0.000 1.148 105 P CA 1.192 64.306 63.100 0.024 0.000 0.779 105 P CB -0.025 31.665 31.700 -0.017 0.000 0.780 106 S N -1.086 114.659 115.700 0.074 0.000 2.481 106 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 106 S C 0.995 175.579 174.600 -0.026 0.000 0.996 106 S CA 0.746 58.982 58.200 0.059 0.000 0.942 106 S CB -0.658 62.594 63.200 0.087 0.000 0.768 106 S HN 0.163 nan 8.310 nan 0.000 0.520 107 F N 1.738 121.763 119.950 0.124 0.000 2.654 107 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 107 F C 1.242 177.101 175.800 0.098 0.000 1.099 107 F CA -0.625 57.455 58.000 0.132 0.000 1.270 107 F CB 0.021 39.035 39.000 0.024 0.000 1.024 107 F HN 0.017 nan 8.300 nan 0.000 0.548 108 S N -0.570 115.243 115.700 0.187 0.000 2.589 108 S HA -0.007 4.463 4.470 -0.000 0.000 0.265 108 S C 1.371 176.030 174.600 0.098 0.000 1.342 108 S CA -0.450 57.817 58.200 0.112 0.000 1.005 108 S CB 1.020 64.249 63.200 0.049 0.000 0.909 108 S HN 0.281 nan 8.310 nan 0.000 0.555 109 Q N 0.660 120.511 119.800 0.084 0.000 2.096 109 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 109 Q C 2.206 178.246 176.000 0.066 0.000 0.982 109 Q CA 2.312 58.175 55.803 0.100 0.000 0.850 109 Q CB -0.620 28.181 28.738 0.104 0.000 0.901 109 Q HN 0.918 nan 8.270 nan 0.000 0.422 110 Q N -0.926 118.872 119.800 -0.003 0.000 2.167 110 Q HA -0.007 4.332 4.340 -0.000 0.000 0.202 110 Q C 1.744 177.627 176.000 -0.194 0.000 0.970 110 Q CA 1.603 57.340 55.803 -0.110 0.000 0.855 110 Q CB -0.447 28.237 28.738 -0.090 0.000 0.911 110 Q HN 0.463 nan 8.270 nan 0.000 0.438 111 A N -0.111 122.629 122.820 -0.133 0.000 2.015 111 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 111 A C 1.820 179.195 177.584 -0.348 0.000 1.163 111 A CA 1.226 53.128 52.037 -0.225 0.000 0.646 111 A CB -0.414 18.523 19.000 -0.104 0.000 0.806 111 A HN 0.403 nan 8.150 nan 0.000 0.448 112 M N 0.131 119.644 119.600 -0.144 0.000 2.358 112 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 112 M C 1.648 177.834 176.300 -0.189 0.000 1.064 112 M CA 1.248 56.498 55.300 -0.084 0.000 1.093 112 M CB -1.067 31.494 32.600 -0.066 0.000 1.401 112 M HN 0.432 nan 8.290 nan 0.000 0.440 113 K N -0.462 119.684 120.400 -0.424 0.000 2.147 113 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 113 K C 1.991 178.438 176.600 -0.256 0.000 1.049 113 K CA 1.356 57.316 56.287 -0.544 0.000 0.936 113 K CB -0.396 31.639 32.500 -0.775 0.000 0.722 113 K HN 0.460 nan 8.250 nan 0.000 0.446 114 G N -0.397 108.196 108.800 -0.345 0.000 2.712 114 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 114 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 114 G C 0.821 175.619 174.900 -0.171 0.000 1.142 114 G CA 0.209 45.137 45.100 -0.286 0.000 0.789 114 G HN 0.191 nan 8.290 nan 0.000 0.535 115 Y N -1.052 119.257 120.300 0.014 0.000 2.507 115 Y HA 0.178 4.728 4.550 -0.000 0.000 0.263 115 Y C 2.245 178.162 175.900 0.027 0.000 1.093 115 Y CA -0.572 57.535 58.100 0.012 0.000 1.285 115 Y CB -0.821 37.633 38.460 -0.009 0.000 1.115 115 Y HN 0.339 nan 8.280 nan 0.000 0.533 116 H N 0.550 119.689 119.070 0.114 0.000 2.362 116 H HA -0.284 4.272 4.556 -0.000 0.000 0.294 116 H C 2.064 177.463 175.328 0.118 0.000 1.113 116 H CA 1.707 57.845 56.048 0.150 0.000 1.253 116 H CB 0.093 29.987 29.762 0.219 0.000 1.363 116 H HN 0.357 nan 8.280 nan 0.000 0.494 117 A N 0.905 123.731 122.820 0.011 0.000 1.902 117 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 117 A C 2.681 180.234 177.584 -0.052 0.000 1.181 117 A CA 1.815 53.824 52.037 -0.048 0.000 0.623 117 A CB -0.693 18.323 19.000 0.027 0.000 0.818 117 A HN 0.493 nan 8.150 nan 0.000 0.443 118 M N -1.282 118.324 119.600 0.010 0.000 2.296 118 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 118 M C 2.231 178.531 176.300 -0.001 0.000 1.064 118 M CA 1.237 56.548 55.300 0.018 0.000 1.109 118 M CB -0.363 32.275 32.600 0.063 0.000 1.396 118 M HN 0.387 nan 8.290 nan 0.000 0.430 119 M N -0.737 118.844 119.600 -0.032 0.000 2.193 119 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 119 M C 2.123 178.375 176.300 -0.080 0.000 1.071 119 M CA 1.007 56.280 55.300 -0.045 0.000 1.140 119 M CB -0.195 32.375 32.600 -0.051 0.000 1.369 119 M HN 0.068 nan 8.290 nan 0.000 0.423 120 V N 0.619 120.432 119.914 -0.168 0.000 2.490 120 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 120 V C 2.108 178.152 176.094 -0.083 0.000 1.061 120 V CA 1.867 64.075 62.300 -0.155 0.000 1.064 120 V CB -0.730 30.958 31.823 -0.224 0.000 0.670 120 V HN 0.503 nan 8.190 nan 0.000 0.461 121 D N 0.418 120.783 120.400 -0.059 0.000 2.092 121 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 121 D C 2.029 178.322 176.300 -0.011 0.000 0.994 121 D CA 1.573 55.557 54.000 -0.027 0.000 0.828 121 D CB 0.011 40.805 40.800 -0.010 0.000 0.963 121 D HN 0.313 nan 8.370 nan 0.000 0.450 122 I N 1.139 121.719 120.570 0.017 0.000 2.439 122 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 122 I C 2.638 178.752 176.117 -0.004 0.000 1.139 122 I CA 0.640 61.980 61.300 0.068 0.000 1.438 122 I CB -1.558 36.521 38.000 0.132 0.000 1.085 122 I HN -0.046 nan 8.210 nan 0.000 0.427 123 A N 0.979 123.774 122.820 -0.042 0.000 1.902 123 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 123 A C 2.562 180.048 177.584 -0.163 0.000 1.181 123 A CA 1.721 53.702 52.037 -0.093 0.000 0.623 123 A CB -0.960 18.003 19.000 -0.060 0.000 0.818 123 A HN 0.228 nan 8.150 nan 0.000 0.443 124 V N 0.099 119.933 119.914 -0.132 0.000 2.407 124 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 124 V C 2.636 178.594 176.094 -0.227 0.000 1.055 124 V CA 2.246 64.452 62.300 -0.156 0.000 1.049 124 V CB -0.874 30.888 31.823 -0.102 0.000 0.662 124 V HN 0.643 nan 8.190 nan 0.000 0.455 125 Q N -0.818 118.843 119.800 -0.232 0.000 2.124 125 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 125 Q C 2.262 177.817 176.000 -0.742 0.000 0.977 125 Q CA 1.747 57.335 55.803 -0.359 0.000 0.850 125 Q CB -0.249 28.370 28.738 -0.199 0.000 0.901 125 Q HN 0.586 nan 8.270 nan 0.000 0.429 126 L N -0.141 120.592 121.223 -0.816 0.000 2.044 126 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 126 L C 2.133 178.482 176.870 -0.869 0.000 1.075 126 L CA 1.162 55.337 54.840 -1.107 0.000 0.747 126 L CB -0.332 41.228 42.059 -0.831 0.000 0.903 126 L HN -0.061 nan 8.230 nan 0.000 0.435 127 V N -0.039 119.569 119.914 -0.510 0.000 2.287 127 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 127 V C 2.596 178.635 176.094 -0.092 0.000 1.053 127 V CA 2.253 64.432 62.300 -0.201 0.000 1.027 127 V CB -0.677 31.032 31.823 -0.190 0.000 0.646 127 V HN 0.585 nan 8.190 nan 0.000 0.447 128 Q N -0.336 119.341 119.800 -0.204 0.000 2.084 128 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 128 Q C 2.378 178.309 176.000 -0.115 0.000 0.978 128 Q CA 1.781 57.503 55.803 -0.136 0.000 0.844 128 Q CB -0.286 28.356 28.738 -0.161 0.000 0.898 128 Q HN 0.595 nan 8.270 nan 0.000 0.426 129 K N 0.011 120.259 120.400 -0.253 0.000 2.103 129 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 129 K C 1.513 178.157 176.600 0.072 0.000 1.048 129 K CA 1.311 57.491 56.287 -0.178 0.000 0.930 129 K CB 0.020 32.294 32.500 -0.377 0.000 0.716 129 K HN 0.235 nan 8.250 nan 0.000 0.444 130 W N 1.694 122.887 121.300 -0.180 0.000 2.476 130 W HA 0.023 4.683 4.660 -0.000 0.000 0.281 130 W C 1.876 178.373 176.519 -0.037 0.000 1.230 130 W CA 0.204 57.416 57.345 -0.221 0.000 1.287 130 W CB -0.395 28.726 29.460 -0.566 0.000 1.108 130 W HN 0.152 nan 8.180 nan 0.000 0.567 131 E N 0.191 120.590 120.200 0.332 0.000 2.204 131 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 131 E C 1.687 178.354 176.600 0.112 0.000 0.989 131 E CA 0.946 57.500 56.400 0.258 0.000 0.824 131 E CB -0.228 29.555 29.700 0.137 0.000 0.756 131 E HN 0.350 nan 8.360 nan 0.000 0.477 132 R N 0.230 120.771 120.500 0.068 0.000 2.317 132 R HA 0.200 4.540 4.340 -0.000 0.000 0.208 132 R C 0.622 176.929 176.300 0.012 0.000 0.914 132 R CA -0.153 55.962 56.100 0.025 0.000 1.060 132 R CB 0.179 30.479 30.300 0.001 0.000 1.015 132 R HN 0.018 nan 8.270 nan 0.000 0.498 133 L N 1.757 122.988 121.223 0.013 0.000 2.426 133 L HA 0.082 4.422 4.340 -0.000 0.000 0.271 133 L C 0.343 177.191 176.870 -0.037 0.000 1.169 133 L CA -0.234 54.587 54.840 -0.032 0.000 0.836 133 L CB 0.364 42.371 42.059 -0.087 0.000 1.112 133 L HN 0.147 nan 8.230 nan 0.000 0.465 134 N N 1.315 119.987 118.700 -0.046 0.000 2.503 134 N HA 0.104 4.844 4.740 -0.000 0.000 0.267 134 N C 0.830 176.308 175.510 -0.054 0.000 1.214 134 N CA 0.188 53.214 53.050 -0.039 0.000 0.959 134 N CB 1.585 40.051 38.487 -0.034 0.000 1.142 134 N HN 0.739 nan 8.380 nan 0.000 0.455 135 A N 1.352 124.147 122.820 -0.042 0.000 2.009 135 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 135 A C 1.346 178.895 177.584 -0.059 0.000 1.175 135 A CA 2.003 54.011 52.037 -0.049 0.000 0.651 135 A CB -0.453 18.528 19.000 -0.033 0.000 0.815 135 A HN 0.846 nan 8.150 nan 0.000 0.459 136 D N -0.058 120.312 120.400 -0.049 0.000 2.340 136 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 136 D C 0.202 176.472 176.300 -0.051 0.000 1.039 136 D CA 0.389 54.364 54.000 -0.041 0.000 0.866 136 D CB -0.177 40.610 40.800 -0.022 0.000 0.913 136 D HN 0.771 nan 8.370 nan 0.000 0.523 137 E N 0.976 121.120 120.200 -0.093 0.000 2.235 137 E HA 0.273 4.623 4.350 -0.000 0.000 0.265 137 E C 0.129 176.614 176.600 -0.192 0.000 0.940 137 E CA -0.897 55.419 56.400 -0.140 0.000 0.819 137 E CB 1.361 30.956 29.700 -0.175 0.000 1.206 137 E HN 0.267 nan 8.360 nan 0.000 0.409 138 H N 0.211 119.153 119.070 -0.214 0.000 2.713 138 H HA 0.588 5.144 4.556 -0.000 0.000 0.340 138 H C -0.711 174.440 175.328 -0.294 0.000 1.271 138 H CA -1.160 54.704 56.048 -0.307 0.000 1.306 138 H CB 1.168 30.776 29.762 -0.255 0.000 1.839 138 H HN 0.397 nan 8.280 nan 0.000 0.627 139 I N 0.925 121.356 120.570 -0.231 0.000 2.404 139 I HA 0.123 4.293 4.170 -0.000 0.000 0.293 139 I C -0.217 175.819 176.117 -0.136 0.000 0.992 139 I CA -0.511 60.586 61.300 -0.339 0.000 1.149 139 I CB 1.883 39.421 38.000 -0.769 0.000 1.315 139 I HN 0.501 nan 8.210 nan 0.000 0.446 140 E N 5.459 125.617 120.200 -0.070 0.000 1.986 140 E HA 0.149 4.499 4.350 -0.000 0.000 0.264 140 E C 0.812 177.375 176.600 -0.063 0.000 1.023 140 E CA -0.297 56.076 56.400 -0.045 0.000 0.834 140 E CB 1.263 30.968 29.700 0.008 0.000 1.111 140 E HN 0.466 nan 8.360 nan 0.000 0.417 141 V N 4.859 124.656 119.914 -0.196 0.000 2.219 141 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 141 V C -0.653 175.447 176.094 0.009 0.000 1.053 141 V CA 1.866 64.097 62.300 -0.115 0.000 1.009 141 V CB -1.418 30.191 31.823 -0.357 0.000 0.636 141 V HN 0.600 nan 8.190 nan 0.000 0.445 142 P HA -0.171 nan 4.420 nan 0.000 0.217 142 P C 1.305 178.611 177.300 0.010 0.000 1.148 142 P CA 1.654 64.743 63.100 -0.019 0.000 0.828 142 P CB 0.053 31.712 31.700 -0.068 0.000 0.783 143 E N -0.014 120.196 120.200 0.017 0.000 2.072 143 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 143 E C 1.891 178.533 176.600 0.069 0.000 0.985 143 E CA 1.150 57.569 56.400 0.032 0.000 0.801 143 E CB -0.868 28.848 29.700 0.026 0.000 0.750 143 E HN 0.231 nan 8.360 nan 0.000 0.452 144 D N -0.579 119.906 120.400 0.143 0.000 2.183 144 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 144 D C 1.653 178.069 176.300 0.192 0.000 0.969 144 D CA 0.702 54.847 54.000 0.241 0.000 0.842 144 D CB 0.013 41.065 40.800 0.420 0.000 0.957 144 D HN 0.122 nan 8.370 nan 0.000 0.484 145 M N 0.235 119.923 119.600 0.146 0.000 2.229 145 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 145 M C 2.030 178.383 176.300 0.088 0.000 1.063 145 M CA 0.996 56.366 55.300 0.116 0.000 1.114 145 M CB -1.217 31.443 32.600 0.099 0.000 1.387 145 M HN -0.085 nan 8.290 nan 0.000 0.420 146 T N 0.228 114.818 114.554 0.059 0.000 2.777 146 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 146 T C 2.041 176.756 174.700 0.024 0.000 1.040 146 T CA 1.026 63.158 62.100 0.053 0.000 1.141 146 T CB -0.092 68.801 68.868 0.042 0.000 0.868 146 T HN 0.363 nan 8.240 nan 0.000 0.444 147 R N 0.389 120.857 120.500 -0.053 0.000 2.073 147 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 147 R C 2.459 178.640 176.300 -0.198 0.000 1.134 147 R CA 1.209 57.159 56.100 -0.249 0.000 0.952 147 R CB -0.696 29.273 30.300 -0.553 0.000 0.850 147 R HN 0.271 nan 8.270 nan 0.000 0.433 148 L N 0.952 122.184 121.223 0.016 0.000 1.989 148 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 148 L C 2.508 179.458 176.870 0.133 0.000 1.071 148 L CA 2.544 57.485 54.840 0.168 0.000 0.749 148 L CB -0.815 41.360 42.059 0.194 0.000 0.890 148 L HN 0.329 nan 8.230 nan 0.000 0.431 149 T N -2.593 112.040 114.554 0.132 0.000 2.821 149 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 149 T C 2.014 176.821 174.700 0.178 0.000 1.046 149 T CA 1.554 63.760 62.100 0.176 0.000 1.139 149 T CB -0.849 68.129 68.868 0.182 0.000 0.871 149 T HN 0.393 nan 8.240 nan 0.000 0.454 150 L N 0.924 122.217 121.223 0.117 0.000 2.017 150 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 150 L C 2.694 179.654 176.870 0.149 0.000 1.073 150 L CA 1.867 56.739 54.840 0.054 0.000 0.745 150 L CB -0.574 41.420 42.059 -0.108 0.000 0.894 150 L HN 0.214 nan 8.230 nan 0.000 0.432 151 D N -1.087 119.399 120.400 0.144 0.000 2.144 151 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 151 D C 2.168 178.588 176.300 0.199 0.000 0.978 151 D CA 1.316 55.448 54.000 0.220 0.000 0.833 151 D CB -0.090 40.784 40.800 0.122 0.000 0.961 151 D HN 0.206 nan 8.370 nan 0.000 0.470 152 T N 0.303 114.972 114.554 0.192 0.000 2.777 152 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 152 T C 2.122 176.979 174.700 0.261 0.000 1.040 152 T CA 0.621 62.842 62.100 0.201 0.000 1.141 152 T CB -0.126 68.868 68.868 0.210 0.000 0.868 152 T HN 0.147 nan 8.240 nan 0.000 0.444 153 I N 1.066 121.808 120.570 0.287 0.000 2.286 153 I HA -0.012 4.158 4.170 -0.000 0.000 0.245 153 I C 2.904 179.199 176.117 0.296 0.000 1.104 153 I CA 1.039 62.494 61.300 0.258 0.000 1.397 153 I CB -0.700 37.422 38.000 0.204 0.000 1.072 153 I HN 0.285 nan 8.210 nan 0.000 0.417 154 G N 1.237 110.265 108.800 0.379 0.000 2.440 154 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 154 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 154 G C 1.636 176.485 174.900 -0.085 0.000 1.154 154 G CA 0.704 46.018 45.100 0.357 0.000 0.767 154 G HN 0.220 nan 8.290 nan 0.000 0.552 155 L N 0.525 121.736 121.223 -0.019 0.000 2.023 155 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 155 L C 2.787 179.647 176.870 -0.017 0.000 1.073 155 L CA 1.582 56.373 54.840 -0.081 0.000 0.745 155 L CB -0.835 41.209 42.059 -0.025 0.000 0.900 155 L HN 0.254 nan 8.230 nan 0.000 0.435 156 C N -0.087 119.246 119.300 0.054 0.000 2.432 156 C HA 0.045 4.505 4.460 -0.000 0.000 0.280 156 C C 2.630 177.598 174.990 -0.036 0.000 1.353 156 C CA 0.387 59.406 59.018 0.001 0.000 1.766 156 C CB -1.824 25.924 27.740 0.013 0.000 1.924 156 C HN 0.755 nan 8.230 nan 0.000 0.509 157 G N 0.795 109.659 108.800 0.107 0.000 2.499 157 G HA2 0.007 3.967 3.960 -0.000 0.000 0.213 157 G HA3 0.007 3.967 3.960 -0.000 0.000 0.213 157 G C 0.752 175.849 174.900 0.328 0.000 1.230 157 G CA 1.083 46.334 45.100 0.252 0.000 0.813 157 G HN 0.559 nan 8.290 nan 0.000 0.542 158 F N -1.041 118.902 119.950 -0.011 0.000 2.835 158 F HA 0.498 5.025 4.527 -0.000 0.000 0.342 158 F C 0.218 175.996 175.800 -0.035 0.000 1.202 158 F CA -2.142 55.835 58.000 -0.038 0.000 1.240 158 F CB -1.158 37.799 39.000 -0.071 0.000 1.005 158 F HN 0.223 nan 8.300 nan 0.000 0.507 159 N N 0.436 119.046 118.700 -0.150 0.000 2.693 159 N HA -0.321 4.419 4.740 -0.000 0.000 0.249 159 N C -0.776 174.518 175.510 -0.360 0.000 1.119 159 N CA 0.833 53.765 53.050 -0.198 0.000 0.717 159 N CB -1.097 37.334 38.487 -0.094 0.000 1.071 159 N HN 0.712 nan 8.380 nan 0.000 0.555 160 Y N 0.442 120.222 120.300 -0.866 0.000 2.387 160 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 160 Y C 0.044 175.428 175.900 -0.859 0.000 1.067 160 Y CA -0.815 56.682 58.100 -1.005 0.000 1.114 160 Y CB 0.907 38.347 38.460 -1.699 0.000 1.208 160 Y HN -0.047 nan 8.280 nan 0.000 0.458 161 R N 5.870 125.683 120.500 -1.145 0.000 2.246 161 R HA 0.212 4.552 4.340 -0.000 0.000 0.332 161 R C -0.374 175.518 176.300 -0.680 0.000 0.974 161 R CA -0.367 55.320 56.100 -0.689 0.000 0.837 161 R CB 0.523 30.567 30.300 -0.426 0.000 1.145 161 R HN 0.756 nan 8.270 nan 0.000 0.467 162 F N 1.034 120.860 119.950 -0.206 0.000 2.615 162 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 162 F C 0.691 176.502 175.800 0.018 0.000 1.124 162 F CA -0.067 57.878 58.000 -0.091 0.000 1.451 162 F CB 0.027 39.005 39.000 -0.037 0.000 1.103 162 F HN 0.494 nan 8.300 nan 0.000 0.569 163 N N 0.474 119.268 118.700 0.156 0.000 2.688 163 N HA -0.204 4.535 4.740 -0.000 0.000 0.258 163 N C 1.057 176.700 175.510 0.222 0.000 1.016 163 N CA 0.827 54.019 53.050 0.236 0.000 0.747 163 N CB -1.211 37.389 38.487 0.187 0.000 0.895 163 N HN 0.164 nan 8.380 nan 0.000 0.543 164 S N -0.882 114.844 115.700 0.044 0.000 2.402 164 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 164 S C 1.339 175.811 174.600 -0.214 0.000 1.021 164 S CA 0.656 58.777 58.200 -0.132 0.000 0.974 164 S CB -0.066 62.936 63.200 -0.330 0.000 0.800 164 S HN 0.457 nan 8.310 nan 0.000 0.484 165 F N -0.191 119.762 119.950 0.005 0.000 2.748 165 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 165 F C 0.991 176.654 175.800 -0.229 0.000 1.154 165 F CA 0.106 58.018 58.000 -0.147 0.000 1.446 165 F CB -0.500 38.342 39.000 -0.263 0.000 1.112 165 F HN 0.231 nan 8.300 nan 0.000 0.584 166 Y N -0.470 119.912 120.300 0.137 0.000 2.524 166 Y HA 0.311 4.861 4.550 -0.000 0.000 0.266 166 Y C 0.634 176.571 175.900 0.061 0.000 1.180 166 Y CA -0.289 57.865 58.100 0.090 0.000 1.244 166 Y CB 0.026 38.525 38.460 0.065 0.000 1.125 166 Y HN -0.223 nan 8.280 nan 0.000 0.524 167 R N -0.886 119.707 120.500 0.155 0.000 2.808 167 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 167 R C -0.343 175.992 176.300 0.060 0.000 0.995 167 R CA -0.614 55.548 56.100 0.103 0.000 0.917 167 R CB 1.511 31.870 30.300 0.099 0.000 1.217 167 R HN -0.044 nan 8.270 nan 0.000 0.471 168 D N 0.217 120.645 120.400 0.047 0.000 2.566 168 D HA -0.077 4.563 4.640 -0.000 0.000 0.253 168 D C 0.143 176.457 176.300 0.022 0.000 0.992 168 D CA 0.964 54.983 54.000 0.030 0.000 0.940 168 D CB 0.383 41.199 40.800 0.026 0.000 1.095 168 D HN 0.362 nan 8.370 nan 0.000 0.480 169 Q N 2.076 121.892 119.800 0.026 0.000 2.261 169 Q HA 0.337 4.677 4.340 -0.000 0.000 0.252 169 Q C -2.797 173.224 176.000 0.034 0.000 0.915 169 Q CA -1.912 53.903 55.803 0.021 0.000 0.915 169 Q CB 1.266 30.013 28.738 0.015 0.000 1.204 169 Q HN -0.117 nan 8.270 nan 0.000 0.421 170 P HA -0.013 nan 4.420 nan 0.000 0.271 170 P C -0.359 177.015 177.300 0.122 0.000 1.244 170 P CA -0.135 62.997 63.100 0.055 0.000 0.793 170 P CB 0.284 31.993 31.700 0.016 0.000 0.984 171 H N 3.470 122.604 119.070 0.105 0.000 2.928 171 H HA 0.001 4.557 4.556 -0.000 0.000 0.338 171 H C -1.272 174.162 175.328 0.176 0.000 1.047 171 H CA -1.100 55.070 56.048 0.203 0.000 1.435 171 H CB 0.406 30.421 29.762 0.423 0.000 1.428 171 H HN 0.251 nan 8.280 nan 0.000 0.590 172 P HA -0.274 nan 4.420 nan 0.000 0.220 172 P C 1.586 179.008 177.300 0.204 0.000 1.155 172 P CA 1.452 64.568 63.100 0.026 0.000 0.880 172 P CB -0.244 31.407 31.700 -0.083 0.000 0.790 173 F N 0.547 120.708 119.950 0.351 0.000 2.134 173 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 173 F C 2.325 178.157 175.800 0.053 0.000 1.097 173 F CA 1.355 59.497 58.000 0.236 0.000 1.264 173 F CB -0.744 38.488 39.000 0.387 0.000 1.001 173 F HN -0.273 nan 8.300 nan 0.000 0.479 174 I N -0.409 120.316 120.570 0.258 0.000 2.394 174 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 174 I C 2.150 178.195 176.117 -0.119 0.000 1.136 174 I CA 1.582 62.844 61.300 -0.064 0.000 1.425 174 I CB -0.820 37.111 38.000 -0.116 0.000 1.079 174 I HN 0.159 nan 8.210 nan 0.000 0.425 175 T N -0.102 114.423 114.554 -0.048 0.000 2.777 175 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 175 T C 2.150 176.765 174.700 -0.142 0.000 1.040 175 T CA 1.649 63.705 62.100 -0.073 0.000 1.141 175 T CB -0.071 68.776 68.868 -0.035 0.000 0.868 175 T HN 0.272 nan 8.240 nan 0.000 0.444 176 S N 1.070 116.650 115.700 -0.200 0.000 2.345 176 S HA 0.016 4.486 4.470 -0.000 0.000 0.220 176 S C 2.041 176.392 174.600 -0.415 0.000 1.031 176 S CA 1.050 59.077 58.200 -0.288 0.000 0.996 176 S CB -0.399 62.614 63.200 -0.311 0.000 0.882 176 S HN 0.440 nan 8.310 nan 0.000 0.445 177 M N 1.442 120.714 119.600 -0.547 0.000 2.082 177 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 177 M C 1.909 177.972 176.300 -0.395 0.000 1.069 177 M CA 1.712 56.655 55.300 -0.596 0.000 1.102 177 M CB -0.380 31.851 32.600 -0.616 0.000 1.336 177 M HN 0.165 nan 8.290 nan 0.000 0.404 178 V N 0.261 120.018 119.914 -0.261 0.000 2.343 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 178 V C 2.447 178.481 176.094 -0.100 0.000 1.051 178 V CA 2.249 64.473 62.300 -0.126 0.000 1.036 178 V CB -0.949 30.832 31.823 -0.071 0.000 0.654 178 V HN 0.550 nan 8.190 nan 0.000 0.451 179 R N -0.047 120.374 120.500 -0.132 0.000 2.115 179 R HA -0.083 4.256 4.340 -0.000 0.000 0.230 179 R C 2.225 178.487 176.300 -0.063 0.000 1.111 179 R CA 1.361 57.411 56.100 -0.083 0.000 0.976 179 R CB -0.318 29.930 30.300 -0.086 0.000 0.870 179 R HN 0.502 nan 8.270 nan 0.000 0.445 180 A N 0.916 123.618 122.820 -0.198 0.000 1.854 180 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 180 A C 2.111 179.735 177.584 0.066 0.000 1.192 180 A CA 0.916 52.839 52.037 -0.190 0.000 0.611 180 A CB -0.627 17.843 19.000 -0.883 0.000 0.832 180 A HN 0.333 nan 8.150 nan 0.000 0.442 181 L N -0.387 120.811 121.223 -0.042 0.000 2.043 181 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 181 L C 2.402 179.378 176.870 0.178 0.000 1.075 181 L CA 1.886 56.861 54.840 0.226 0.000 0.752 181 L CB -0.440 41.722 42.059 0.172 0.000 0.891 181 L HN 0.480 nan 8.230 nan 0.000 0.432 182 D N -0.558 119.895 120.400 0.089 0.000 2.144 182 D HA -0.222 4.417 4.640 -0.000 0.000 0.200 182 D C 1.991 178.315 176.300 0.040 0.000 0.978 182 D CA 1.238 55.273 54.000 0.058 0.000 0.833 182 D CB 0.304 41.119 40.800 0.025 0.000 0.961 182 D HN 0.307 nan 8.370 nan 0.000 0.470 183 E N 0.947 121.183 120.200 0.061 0.000 2.072 183 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 183 E C 1.829 178.333 176.600 -0.160 0.000 0.985 183 E CA 1.598 57.983 56.400 -0.025 0.000 0.801 183 E CB -0.425 29.324 29.700 0.081 0.000 0.750 183 E HN 0.148 nan 8.360 nan 0.000 0.452 184 A N 0.265 123.057 122.820 -0.046 0.000 2.070 184 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 184 A C 2.014 179.555 177.584 -0.072 0.000 1.159 184 A CA 1.692 53.650 52.037 -0.132 0.000 0.656 184 A CB -0.438 18.698 19.000 0.226 0.000 0.800 184 A HN 0.305 nan 8.150 nan 0.000 0.453 185 M N -0.659 118.949 119.600 0.014 0.000 2.388 185 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 185 M C 1.504 177.799 176.300 -0.010 0.000 1.088 185 M CA 0.661 55.991 55.300 0.049 0.000 1.134 185 M CB -1.346 31.293 32.600 0.065 0.000 1.384 185 M HN 0.464 nan 8.290 nan 0.000 0.447 186 N N 0.330 118.983 118.700 -0.078 0.000 2.415 186 N HA -0.027 4.713 4.740 -0.000 0.000 0.176 186 N C 1.318 176.739 175.510 -0.148 0.000 1.042 186 N CA 0.424 53.419 53.050 -0.092 0.000 0.902 186 N CB 0.417 38.853 38.487 -0.086 0.000 0.986 186 N HN 0.394 nan 8.380 nan 0.000 0.447 187 K N 0.640 120.862 120.400 -0.297 0.000 2.148 187 K HA -0.076 4.243 4.320 -0.000 0.000 0.204 187 K C 1.754 178.291 176.600 -0.104 0.000 1.050 187 K CA 0.541 56.595 56.287 -0.390 0.000 0.942 187 K CB 0.027 31.914 32.500 -1.022 0.000 0.724 187 K HN 0.002 nan 8.250 nan 0.000 0.446 188 L N 1.422 122.672 121.223 0.044 0.000 2.042 188 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 188 L C 1.633 178.564 176.870 0.101 0.000 1.076 188 L CA 1.830 56.803 54.840 0.222 0.000 0.749 188 L CB -0.171 42.013 42.059 0.207 0.000 0.893 188 L HN 0.181 nan 8.230 nan 0.000 0.432 189 Q N -0.938 118.884 119.800 0.037 0.000 2.189 189 Q HA 0.105 4.445 4.340 -0.000 0.000 0.221 189 Q C -0.090 175.905 176.000 -0.009 0.000 0.848 189 Q CA -0.211 55.604 55.803 0.020 0.000 1.007 189 Q CB 0.564 29.310 28.738 0.013 0.000 1.116 189 Q HN 0.134 nan 8.270 nan 0.000 0.481 190 R N 0.373 120.858 120.500 -0.024 0.000 2.210 190 R HA 0.220 4.560 4.340 -0.000 0.000 0.338 190 R C 1.051 177.335 176.300 -0.027 0.000 1.062 190 R CA 0.203 56.269 56.100 -0.056 0.000 0.902 190 R CB 0.342 30.584 30.300 -0.096 0.000 1.050 190 R HN 0.202 nan 8.270 nan 0.000 0.461 191 A N 4.453 127.258 122.820 -0.026 0.000 1.969 191 A HA -0.305 4.014 4.320 -0.000 0.000 0.223 191 A C 0.095 177.678 177.584 -0.002 0.000 1.218 191 A CA 2.213 54.245 52.037 -0.008 0.000 0.667 191 A CB -0.888 18.105 19.000 -0.012 0.000 0.826 191 A HN 0.972 nan 8.150 nan 0.000 0.472 192 N N -4.821 113.869 118.700 -0.018 0.000 2.827 192 N HA 0.366 5.106 4.740 -0.000 0.000 0.248 192 N C -3.411 172.079 175.510 -0.032 0.000 1.074 192 N CA -1.392 51.654 53.050 -0.007 0.000 1.042 192 N CB 0.559 39.049 38.487 0.005 0.000 1.684 192 N HN -0.225 nan 8.380 nan 0.000 0.542 193 P HA 0.037 nan 4.420 nan 0.000 0.208 193 P C -0.920 176.359 177.300 -0.034 0.000 1.341 193 P CA 1.046 64.118 63.100 -0.046 0.000 1.235 193 P CB -0.182 31.509 31.700 -0.014 0.000 1.764 194 D N 1.110 121.465 120.400 -0.075 0.000 4.420 194 D HA -0.049 4.591 4.640 -0.000 0.000 0.098 194 D C -1.019 175.261 176.300 -0.034 0.000 0.429 194 D CA 0.009 53.997 54.000 -0.020 0.000 0.661 194 D CB -0.703 40.154 40.800 0.094 0.000 1.616 194 D HN 0.245 nan 8.370 nan 0.000 0.185 195 D N 0.256 120.542 120.400 -0.189 0.000 3.312 195 D HA -0.014 4.626 4.640 -0.000 0.000 0.117 195 D C -2.869 173.353 176.300 -0.129 0.000 0.845 195 D CA -0.437 53.484 54.000 -0.132 0.000 1.940 195 D CB 0.732 41.526 40.800 -0.010 0.000 1.357 195 D HN -0.051 nan 8.370 nan 0.000 0.902 196 P HA 0.111 nan 4.420 nan 0.000 0.330 196 P C -0.321 176.625 177.300 -0.589 0.000 1.436 196 P CA 0.330 63.257 63.100 -0.289 0.000 0.845 196 P CB 0.088 31.680 31.700 -0.179 0.000 2.027 197 A N -1.615 120.906 122.820 -0.498 0.000 2.545 197 A HA -0.142 4.178 4.320 -0.000 0.000 0.251 197 A C -0.344 176.872 177.584 -0.612 0.000 1.021 197 A CA 1.078 52.807 52.037 -0.513 0.000 0.970 197 A CB -1.407 17.456 19.000 -0.229 0.000 0.842 197 A HN 0.293 nan 8.150 nan 0.000 0.430 198 Y N 0.351 120.638 120.300 -0.022 0.000 2.943 198 Y HA 0.367 4.917 4.550 -0.000 0.000 0.335 198 Y C 1.845 177.737 175.900 -0.013 0.000 1.266 198 Y CA -0.064 58.026 58.100 -0.016 0.000 1.123 198 Y CB 0.173 38.628 38.460 -0.008 0.000 1.406 198 Y HN 0.712 nan 8.280 nan 0.000 0.707 199 D N -0.248 120.271 120.400 0.199 0.000 2.178 199 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 199 D C 1.058 177.410 176.300 0.087 0.000 0.980 199 D CA 1.378 55.441 54.000 0.106 0.000 0.842 199 D CB -0.172 40.678 40.800 0.084 0.000 0.948 199 D HN 0.484 nan 8.370 nan 0.000 0.472 200 E N 0.633 120.892 120.200 0.098 0.000 2.208 200 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 200 E C 1.795 178.434 176.600 0.065 0.000 0.988 200 E CA 0.592 57.034 56.400 0.071 0.000 0.828 200 E CB -0.410 29.328 29.700 0.063 0.000 0.763 200 E HN 0.550 nan 8.360 nan 0.000 0.478 201 N N 1.247 119.987 118.700 0.066 0.000 2.250 201 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 201 N C 1.728 177.272 175.510 0.057 0.000 1.017 201 N CA 1.155 54.230 53.050 0.043 0.000 0.866 201 N CB 0.043 38.533 38.487 0.006 0.000 0.985 201 N HN -0.033 nan 8.380 nan 0.000 0.429 202 K N 0.280 120.711 120.400 0.051 0.000 2.288 202 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 202 K C 2.172 178.856 176.600 0.140 0.000 1.048 202 K CA 0.469 56.803 56.287 0.079 0.000 0.956 202 K CB -0.025 32.496 32.500 0.035 0.000 0.746 202 K HN 0.124 nan 8.250 nan 0.000 0.461 203 R N 0.358 120.915 120.500 0.095 0.000 2.070 203 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 203 R C 2.393 178.736 176.300 0.072 0.000 1.137 203 R CA 1.520 57.666 56.100 0.076 0.000 0.945 203 R CB -0.079 30.253 30.300 0.053 0.000 0.845 203 R HN 0.189 nan 8.270 nan 0.000 0.430 204 Q N -0.192 119.650 119.800 0.069 0.000 2.061 204 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 204 Q C 1.916 177.941 176.000 0.042 0.000 0.984 204 Q CA 1.752 57.580 55.803 0.042 0.000 0.846 204 Q CB -0.386 28.376 28.738 0.040 0.000 0.902 204 Q HN 0.335 nan 8.270 nan 0.000 0.421 205 F N 1.630 121.559 119.950 -0.036 0.000 2.091 205 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 205 F C 2.369 178.155 175.800 -0.023 0.000 1.103 205 F CA 1.645 59.621 58.000 -0.039 0.000 1.228 205 F CB -0.086 38.901 39.000 -0.022 0.000 0.984 205 F HN 0.115 nan 8.300 nan 0.000 0.477 206 Q N 0.309 120.135 119.800 0.043 0.000 2.167 206 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 206 Q C 2.215 178.159 176.000 -0.094 0.000 0.970 206 Q CA 1.806 57.593 55.803 -0.026 0.000 0.855 206 Q CB -0.268 28.511 28.738 0.069 0.000 0.911 206 Q HN 0.740 nan 8.270 nan 0.000 0.438 207 E N 0.524 120.681 120.200 -0.073 0.000 2.047 207 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 207 E C 1.271 177.791 176.600 -0.134 0.000 0.987 207 E CA 1.544 57.898 56.400 -0.076 0.000 0.799 207 E CB -0.053 29.620 29.700 -0.045 0.000 0.752 207 E HN 0.179 nan 8.360 nan 0.000 0.449 208 D N 0.704 120.984 120.400 -0.201 0.000 2.178 208 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 208 D C 2.131 178.229 176.300 -0.336 0.000 0.980 208 D CA 1.117 54.952 54.000 -0.275 0.000 0.842 208 D CB -0.106 40.494 40.800 -0.335 0.000 0.948 208 D HN 0.380 nan 8.370 nan 0.000 0.472 209 I N 0.874 121.220 120.570 -0.374 0.000 2.286 209 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 209 I C 2.219 178.242 176.117 -0.157 0.000 1.115 209 I CA 1.109 62.231 61.300 -0.296 0.000 1.392 209 I CB -0.092 37.748 38.000 -0.267 0.000 1.065 209 I HN -0.071 nan 8.210 nan 0.000 0.418 210 K N 0.393 120.720 120.400 -0.120 0.000 2.057 210 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 210 K C 2.032 178.600 176.600 -0.053 0.000 1.050 210 K CA 1.136 57.383 56.287 -0.066 0.000 0.935 210 K CB -0.243 32.229 32.500 -0.046 0.000 0.715 210 K HN 0.106 nan 8.250 nan 0.000 0.439 211 V N 1.724 121.595 119.914 -0.071 0.000 2.255 211 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 211 V C 2.288 178.401 176.094 0.031 0.000 1.051 211 V CA 1.909 64.194 62.300 -0.026 0.000 1.018 211 V CB -0.471 31.316 31.823 -0.061 0.000 0.641 211 V HN 0.345 nan 8.190 nan 0.000 0.445 212 M N -0.104 119.442 119.600 -0.091 0.000 2.086 212 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 212 M C 2.084 178.458 176.300 0.124 0.000 1.067 212 M CA 2.202 57.478 55.300 -0.039 0.000 1.116 212 M CB -0.779 31.614 32.600 -0.346 0.000 1.348 212 M HN 0.451 nan 8.290 nan 0.000 0.407 213 N N 0.270 118.968 118.700 -0.003 0.000 2.058 213 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 213 N C 1.297 176.792 175.510 -0.025 0.000 1.037 213 N CA 1.326 54.353 53.050 -0.038 0.000 0.848 213 N CB -0.123 38.326 38.487 -0.064 0.000 1.021 213 N HN 0.247 nan 8.380 nan 0.000 0.422 214 D N 0.955 121.352 120.400 -0.004 0.000 2.106 214 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 214 D C 1.983 178.280 176.300 -0.004 0.000 0.997 214 D CA 0.791 54.789 54.000 -0.003 0.000 0.834 214 D CB -0.502 40.303 40.800 0.009 0.000 0.956 214 D HN 0.123 nan 8.370 nan 0.000 0.448 215 L N 0.640 121.881 121.223 0.029 0.000 2.017 215 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 215 L C 2.290 179.085 176.870 -0.125 0.000 1.073 215 L CA 1.432 56.248 54.840 -0.041 0.000 0.745 215 L CB -0.581 41.457 42.059 -0.036 0.000 0.894 215 L HN -0.094 nan 8.230 nan 0.000 0.432 216 V N -0.190 119.644 119.914 -0.133 0.000 2.358 216 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 216 V C 2.322 178.323 176.094 -0.156 0.000 1.047 216 V CA 1.824 63.986 62.300 -0.230 0.000 1.035 216 V CB -0.838 30.821 31.823 -0.273 0.000 0.658 216 V HN 0.447 nan 8.190 nan 0.000 0.452 217 D N 0.630 120.961 120.400 -0.113 0.000 2.097 217 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 217 D C 2.259 178.522 176.300 -0.061 0.000 0.989 217 D CA 1.767 55.712 54.000 -0.092 0.000 0.827 217 D CB -0.239 40.514 40.800 -0.079 0.000 0.966 217 D HN 0.611 nan 8.370 nan 0.000 0.456 218 K N 0.656 121.027 120.400 -0.047 0.000 2.097 218 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 218 K C 2.179 178.767 176.600 -0.019 0.000 1.050 218 K CA 0.723 56.994 56.287 -0.026 0.000 0.938 218 K CB -0.231 32.260 32.500 -0.015 0.000 0.718 218 K HN 0.064 nan 8.250 nan 0.000 0.442 219 I N 2.071 122.625 120.570 -0.028 0.000 2.315 219 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 219 I C 2.141 178.263 176.117 0.009 0.000 1.117 219 I CA 1.168 62.474 61.300 0.011 0.000 1.404 219 I CB -0.305 37.730 38.000 0.058 0.000 1.071 219 I HN 0.259 nan 8.210 nan 0.000 0.419 220 I N 0.679 121.233 120.570 -0.027 0.000 2.252 220 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 220 I C 2.740 178.849 176.117 -0.014 0.000 1.102 220 I CA 1.078 62.363 61.300 -0.026 0.000 1.385 220 I CB -0.561 37.404 38.000 -0.057 0.000 1.064 220 I HN 0.160 nan 8.210 nan 0.000 0.414 221 A N 1.024 123.833 122.820 -0.018 0.000 1.851 221 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 221 A C 1.980 179.562 177.584 -0.002 0.000 1.195 221 A CA 2.230 54.260 52.037 -0.011 0.000 0.622 221 A CB -0.779 18.214 19.000 -0.013 0.000 0.831 221 A HN 0.335 nan 8.150 nan 0.000 0.444 222 D N -0.771 119.630 120.400 0.002 0.000 2.133 222 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 222 D C 2.042 178.347 176.300 0.008 0.000 1.001 222 D CA 1.799 55.803 54.000 0.006 0.000 0.844 222 D CB -0.353 40.454 40.800 0.011 0.000 0.944 222 D HN 0.359 nan 8.370 nan 0.000 0.447 223 R N 1.337 121.844 120.500 0.012 0.000 2.105 223 R HA -0.066 4.273 4.340 -0.000 0.000 0.239 223 R C 1.867 178.174 176.300 0.012 0.000 1.135 223 R CA 1.341 57.450 56.100 0.015 0.000 0.967 223 R CB -0.086 30.228 30.300 0.024 0.000 0.861 223 R HN 0.145 nan 8.270 nan 0.000 0.442 224 K N -0.672 119.733 120.400 0.008 0.000 2.155 224 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 224 K C 1.963 178.567 176.600 0.006 0.000 1.052 224 K CA 1.095 57.386 56.287 0.007 0.000 0.948 224 K CB -0.053 32.449 32.500 0.003 0.000 0.728 224 K HN 0.226 nan 8.250 nan 0.000 0.448 225 A N 1.846 124.669 122.820 0.004 0.000 1.835 225 A HA -0.142 4.178 4.320 -0.000 0.000 0.213 225 A C 2.320 179.906 177.584 0.003 0.000 1.210 225 A CA 1.812 53.851 52.037 0.003 0.000 0.605 225 A CB -0.852 18.149 19.000 0.002 0.000 0.860 225 A HN 0.330 nan 8.150 nan 0.000 0.447 226 S N -0.951 114.751 115.700 0.003 0.000 2.383 226 S HA 0.149 4.619 4.470 -0.000 0.000 0.229 226 S C 1.650 176.252 174.600 0.004 0.000 1.030 226 S CA 1.466 59.667 58.200 0.002 0.000 1.002 226 S CB -1.170 62.031 63.200 0.001 0.000 0.829 226 S HN 2.127 nan 8.310 nan 0.000 0.467 227 G N 2.108 110.913 108.800 0.007 0.000 2.198 227 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 227 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 227 G C -0.269 174.637 174.900 0.011 0.000 1.025 227 G CA 0.241 45.347 45.100 0.010 0.000 0.769 227 G HN 0.989 nan 8.290 nan 0.000 0.507 228 E N -0.255 119.951 120.200 0.010 0.000 2.290 228 E HA 0.550 4.900 4.350 -0.000 0.000 0.277 228 E C 0.099 176.709 176.600 0.016 0.000 1.035 228 E CA -0.569 55.836 56.400 0.009 0.000 0.873 228 E CB 0.977 30.679 29.700 0.003 0.000 1.029 228 E HN 0.216 nan 8.360 nan 0.000 0.419 229 Q N 1.964 121.775 119.800 0.018 0.000 2.235 229 Q HA 0.464 4.804 4.340 -0.000 0.000 0.250 229 Q C -1.048 174.969 176.000 0.027 0.000 0.909 229 Q CA -0.181 55.639 55.803 0.029 0.000 0.910 229 Q CB 1.976 30.730 28.738 0.028 0.000 1.223 229 Q HN 0.629 nan 8.270 nan 0.000 0.432 230 S N 0.786 116.510 115.700 0.039 0.000 2.656 230 S HA 0.287 4.757 4.470 -0.000 0.000 0.273 230 S C -0.420 174.211 174.600 0.052 0.000 1.168 230 S CA -0.608 57.611 58.200 0.032 0.000 0.817 230 S CB 0.842 64.050 63.200 0.014 0.000 1.146 230 S HN 0.718 nan 8.310 nan 0.000 0.475 231 D N 1.191 121.623 120.400 0.052 0.000 2.219 231 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 231 D C 0.367 176.697 176.300 0.052 0.000 0.970 231 D CA 0.781 54.832 54.000 0.085 0.000 0.851 231 D CB -0.369 40.486 40.800 0.093 0.000 0.943 231 D HN 0.762 nan 8.370 nan 0.000 0.488 232 D N 1.126 121.531 120.400 0.009 0.000 2.370 232 D HA -0.115 4.525 4.640 -0.000 0.000 0.235 232 D C 1.557 177.685 176.300 -0.286 0.000 1.228 232 D CA -0.145 53.823 54.000 -0.054 0.000 0.884 232 D CB 1.317 42.111 40.800 -0.010 0.000 1.201 232 D HN 0.053 nan 8.370 nan 0.000 0.456 233 L N -0.053 121.034 121.223 -0.228 0.000 2.131 233 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 233 L C 2.482 179.316 176.870 -0.060 0.000 1.092 233 L CA 0.538 55.245 54.840 -0.221 0.000 0.759 233 L CB -0.471 41.551 42.059 -0.063 0.000 0.903 233 L HN 0.389 nan 8.230 nan 0.000 0.435 234 L N -0.480 120.750 121.223 0.011 0.000 2.079 234 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 234 L C 2.426 179.322 176.870 0.043 0.000 1.081 234 L CA 2.069 56.937 54.840 0.046 0.000 0.752 234 L CB -0.819 41.284 42.059 0.073 0.000 0.896 234 L HN 0.158 nan 8.230 nan 0.000 0.433 235 T N -1.198 113.367 114.554 0.018 0.000 2.684 235 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 235 T C 1.658 176.466 174.700 0.181 0.000 1.036 235 T CA 1.977 64.126 62.100 0.081 0.000 1.148 235 T CB -0.549 68.374 68.868 0.091 0.000 0.863 235 T HN 0.617 nan 8.240 nan 0.000 0.436 236 H N 0.271 119.373 119.070 0.054 0.000 2.387 236 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 236 H C 2.395 177.750 175.328 0.045 0.000 1.090 236 H CA 1.040 57.114 56.048 0.043 0.000 1.332 236 H CB -0.129 29.659 29.762 0.044 0.000 1.386 236 H HN 0.299 nan 8.280 nan 0.000 0.516 237 M N 0.373 120.077 119.600 0.173 0.000 2.123 237 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 237 M C 2.256 178.602 176.300 0.077 0.000 1.069 237 M CA 1.221 56.589 55.300 0.114 0.000 1.133 237 M CB -0.102 32.554 32.600 0.092 0.000 1.356 237 M HN 0.196 nan 8.290 nan 0.000 0.415 238 L N -0.042 121.222 121.223 0.068 0.000 2.012 238 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 238 L C 1.004 177.903 176.870 0.048 0.000 1.073 238 L CA 1.163 56.032 54.840 0.048 0.000 0.748 238 L CB -0.660 41.424 42.059 0.042 0.000 0.891 238 L HN 0.401 nan 8.230 nan 0.000 0.431 239 N N 0.503 119.240 118.700 0.062 0.000 2.994 239 N HA 0.193 4.933 4.740 -0.000 0.000 0.306 239 N C -0.050 175.485 175.510 0.042 0.000 1.348 239 N CA -0.049 53.029 53.050 0.048 0.000 1.109 239 N CB 0.549 39.065 38.487 0.049 0.000 1.415 239 N HN 0.204 nan 8.380 nan 0.000 0.529 240 G N 1.154 109.979 108.800 0.043 0.000 2.741 240 G HA2 0.261 4.220 3.960 -0.000 0.000 0.293 240 G HA3 0.261 4.220 3.960 -0.000 0.000 0.293 240 G C -0.750 174.167 174.900 0.029 0.000 1.457 240 G CA -0.605 44.516 45.100 0.034 0.000 1.098 240 G HN 0.007 nan 8.290 nan 0.000 0.536 241 K N 1.823 122.235 120.400 0.020 0.000 2.164 241 K HA 0.398 4.718 4.320 -0.000 0.000 0.258 241 K C -1.096 175.515 176.600 0.019 0.000 0.951 241 K CA -1.070 55.229 56.287 0.020 0.000 0.844 241 K CB 2.644 35.154 32.500 0.017 0.000 1.099 241 K HN 0.480 nan 8.250 nan 0.000 0.435 242 D N 3.131 123.544 120.400 0.022 0.000 2.363 242 D HA 0.072 4.712 4.640 -0.000 0.000 0.263 242 D C -1.798 174.516 176.300 0.023 0.000 1.258 242 D CA -1.858 52.155 54.000 0.022 0.000 0.907 242 D CB 0.798 41.614 40.800 0.025 0.000 1.107 242 D HN 0.169 nan 8.370 nan 0.000 0.495 243 P HA 0.037 nan 4.420 nan 0.000 0.269 243 P C 0.084 177.401 177.300 0.028 0.000 1.461 243 P CA 0.481 63.595 63.100 0.022 0.000 0.809 243 P CB 0.201 31.913 31.700 0.020 0.000 1.503 244 E N -1.400 118.820 120.200 0.033 0.000 2.256 244 E HA 0.017 4.367 4.350 -0.000 0.000 0.198 244 E C 1.093 177.713 176.600 0.032 0.000 0.908 244 E CA 1.150 57.571 56.400 0.036 0.000 0.915 244 E CB 0.174 29.901 29.700 0.044 0.000 0.890 244 E HN 0.269 nan 8.360 nan 0.000 0.484 245 T N -2.950 111.623 114.554 0.032 0.000 3.040 245 T HA 0.296 4.646 4.350 -0.000 0.000 0.266 245 T C 1.504 176.220 174.700 0.026 0.000 1.005 245 T CA 0.335 62.453 62.100 0.030 0.000 0.906 245 T CB 0.939 69.828 68.868 0.035 0.000 1.082 245 T HN 0.234 nan 8.240 nan 0.000 0.531 246 G N 1.803 110.617 108.800 0.024 0.000 2.200 246 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 246 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 246 G C -0.141 174.772 174.900 0.021 0.000 0.993 246 G CA 0.668 45.780 45.100 0.020 0.000 0.701 246 G HN 0.845 nan 8.290 nan 0.000 0.524 247 E N 0.717 120.932 120.200 0.025 0.000 2.197 247 E HA 0.550 4.900 4.350 -0.000 0.000 0.281 247 E C -2.365 174.252 176.600 0.027 0.000 0.995 247 E CA -2.259 54.157 56.400 0.026 0.000 0.808 247 E CB 1.815 31.534 29.700 0.030 0.000 1.093 247 E HN 0.225 nan 8.360 nan 0.000 0.394 248 P HA 0.239 nan 4.420 nan 0.000 0.287 248 P C -0.871 176.447 177.300 0.031 0.000 1.296 248 P CA -0.580 62.538 63.100 0.029 0.000 0.811 248 P CB 0.726 32.442 31.700 0.027 0.000 1.211 249 L N 1.136 122.378 121.223 0.033 0.000 2.349 249 L HA 0.241 4.580 4.340 -0.000 0.000 0.275 249 L C 0.907 177.795 176.870 0.030 0.000 1.115 249 L CA -0.526 54.335 54.840 0.034 0.000 0.820 249 L CB 0.119 42.199 42.059 0.035 0.000 1.135 249 L HN 0.463 nan 8.230 nan 0.000 0.445 250 D N 1.179 121.599 120.400 0.034 0.000 2.372 250 D HA -0.040 4.600 4.640 -0.000 0.000 0.243 250 D C 0.067 176.376 176.300 0.015 0.000 1.121 250 D CA -0.504 53.513 54.000 0.028 0.000 0.898 250 D CB 1.404 42.227 40.800 0.038 0.000 1.202 250 D HN 0.450 nan 8.370 nan 0.000 0.428 251 D N 0.963 121.363 120.400 0.000 0.000 2.203 251 D HA -0.236 4.403 4.640 -0.000 0.000 0.199 251 D C 1.530 177.797 176.300 -0.055 0.000 0.997 251 D CA 1.340 55.325 54.000 -0.025 0.000 0.863 251 D CB -0.061 40.724 40.800 -0.027 0.000 0.928 251 D HN 0.736 nan 8.370 nan 0.000 0.458 252 E N -0.043 120.135 120.200 -0.038 0.000 2.152 252 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 252 E C 1.869 178.444 176.600 -0.040 0.000 0.983 252 E CA 0.521 56.869 56.400 -0.086 0.000 0.818 252 E CB 0.054 29.749 29.700 -0.007 0.000 0.758 252 E HN 0.193 nan 8.360 nan 0.000 0.467 253 N N 0.731 119.475 118.700 0.074 0.000 2.216 253 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 253 N C 2.016 177.552 175.510 0.043 0.000 1.017 253 N CA 0.705 53.842 53.050 0.145 0.000 0.861 253 N CB 0.003 38.555 38.487 0.108 0.000 0.986 253 N HN 0.217 nan 8.380 nan 0.000 0.428 254 I N 1.380 121.938 120.570 -0.020 0.000 2.163 254 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 254 I C 2.828 178.863 176.117 -0.138 0.000 1.085 254 I CA 1.049 62.310 61.300 -0.064 0.000 1.347 254 I CB -0.391 37.579 38.000 -0.050 0.000 1.044 254 I HN 0.217 nan 8.210 nan 0.000 0.408 255 R N 0.577 120.969 120.500 -0.179 0.000 2.083 255 R HA -0.244 4.096 4.340 -0.000 0.000 0.237 255 R C 2.455 178.612 176.300 -0.237 0.000 1.137 255 R CA 1.964 57.906 56.100 -0.264 0.000 0.951 255 R CB -0.556 29.539 30.300 -0.341 0.000 0.851 255 R HN 0.204 nan 8.270 nan 0.000 0.434 256 Y N 1.441 121.673 120.300 -0.115 0.000 2.207 256 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 256 Y C 2.671 178.451 175.900 -0.200 0.000 1.156 256 Y CA 1.382 59.419 58.100 -0.105 0.000 1.182 256 Y CB -0.336 38.090 38.460 -0.058 0.000 0.979 256 Y HN 0.191 nan 8.280 nan 0.000 0.521 257 Q N -0.532 119.180 119.800 -0.146 0.000 2.124 257 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 257 Q C 2.271 177.709 176.000 -0.936 0.000 0.977 257 Q CA 1.058 56.545 55.803 -0.527 0.000 0.850 257 Q CB -0.388 28.044 28.738 -0.509 0.000 0.901 257 Q HN 0.456 nan 8.270 nan 0.000 0.429 258 I N 0.755 120.990 120.570 -0.559 0.000 2.252 258 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 258 I C 2.369 178.347 176.117 -0.232 0.000 1.102 258 I CA 1.023 62.062 61.300 -0.436 0.000 1.385 258 I CB -0.899 36.808 38.000 -0.487 0.000 1.064 258 I HN 0.146 nan 8.210 nan 0.000 0.414 259 I N 0.884 121.374 120.570 -0.133 0.000 2.315 259 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 259 I C 2.677 178.832 176.117 0.062 0.000 1.117 259 I CA 1.763 63.092 61.300 0.047 0.000 1.404 259 I CB -0.522 37.563 38.000 0.141 0.000 1.071 259 I HN 0.338 nan 8.210 nan 0.000 0.419 260 T N -0.692 113.847 114.554 -0.024 0.000 2.857 260 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 260 T C 1.792 176.551 174.700 0.098 0.000 1.048 260 T CA 0.849 62.962 62.100 0.020 0.000 1.139 260 T CB -0.501 68.381 68.868 0.022 0.000 0.874 260 T HN 0.064 nan 8.240 nan 0.000 0.455 261 F N 1.754 121.709 119.950 0.007 0.000 2.126 261 F HA 0.176 4.702 4.527 -0.000 0.000 0.299 261 F C 2.309 178.103 175.800 -0.010 0.000 1.096 261 F CA -0.150 57.837 58.000 -0.022 0.000 1.255 261 F CB -1.204 37.799 39.000 0.004 0.000 0.997 261 F HN 0.181 nan 8.300 nan 0.000 0.479 262 L N 0.071 121.426 121.223 0.220 0.000 2.027 262 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 262 L C 2.490 179.410 176.870 0.083 0.000 1.074 262 L CA 1.511 56.431 54.840 0.134 0.000 0.745 262 L CB -0.732 41.403 42.059 0.127 0.000 0.898 262 L HN 0.167 nan 8.230 nan 0.000 0.433 263 I N -2.749 117.873 120.570 0.086 0.000 2.353 263 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 263 I C 2.397 178.559 176.117 0.076 0.000 1.119 263 I CA 1.405 62.789 61.300 0.141 0.000 1.417 263 I CB -0.479 37.625 38.000 0.174 0.000 1.078 263 I HN 0.036 nan 8.210 nan 0.000 0.421 264 A N 0.974 123.711 122.820 -0.139 0.000 2.123 264 A HA 0.329 4.649 4.320 -0.000 0.000 0.214 264 A C 2.187 179.694 177.584 -0.129 0.000 1.152 264 A CA 0.929 52.727 52.037 -0.398 0.000 0.728 264 A CB -0.729 17.836 19.000 -0.725 0.000 0.814 264 A HN 0.563 nan 8.150 nan 0.000 0.464 265 G N -0.999 107.816 108.800 0.025 0.000 2.748 265 G HA2 0.118 4.078 3.960 -0.000 0.000 0.204 265 G HA3 0.118 4.078 3.960 -0.000 0.000 0.204 265 G C 1.216 176.203 174.900 0.145 0.000 1.095 265 G CA 0.771 45.909 45.100 0.064 0.000 0.775 265 G HN 0.835 nan 8.290 nan 0.000 0.531 266 H N -0.141 118.953 119.070 0.041 0.000 2.326 266 H HA 0.194 4.750 4.556 -0.000 0.000 0.301 266 H C 2.029 177.390 175.328 0.055 0.000 1.081 266 H CA 1.481 57.562 56.048 0.055 0.000 1.334 266 H CB 0.003 29.785 29.762 0.033 0.000 1.385 266 H HN 0.269 nan 8.280 nan 0.000 0.504 267 E N 0.344 120.153 120.200 -0.651 0.000 2.122 267 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 267 E C 2.487 179.010 176.600 -0.128 0.000 0.977 267 E CA 1.329 57.455 56.400 -0.457 0.000 0.820 267 E CB 0.047 29.442 29.700 -0.509 0.000 0.770 267 E HN 0.769 nan 8.360 nan 0.000 0.462 268 T N -0.405 114.117 114.554 -0.054 0.000 2.684 268 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 268 T C 2.118 176.874 174.700 0.094 0.000 1.036 268 T CA 1.873 63.999 62.100 0.043 0.000 1.148 268 T CB -0.746 68.160 68.868 0.063 0.000 0.863 268 T HN -0.047 nan 8.240 nan 0.000 0.436 269 T N 1.668 116.287 114.554 0.108 0.000 2.857 269 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 269 T C 2.341 177.117 174.700 0.128 0.000 1.048 269 T CA 1.299 63.493 62.100 0.156 0.000 1.139 269 T CB -0.566 68.422 68.868 0.201 0.000 0.874 269 T HN 0.552 nan 8.240 nan 0.000 0.455 270 S N 1.007 116.752 115.700 0.076 0.000 2.368 270 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 270 S C 2.415 177.042 174.600 0.044 0.000 1.030 270 S CA 1.668 59.900 58.200 0.054 0.000 0.999 270 S CB -0.887 62.313 63.200 0.000 0.000 0.844 270 S HN 0.551 nan 8.310 nan 0.000 0.459 271 G N 1.808 110.631 108.800 0.040 0.000 2.418 271 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 271 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 271 G C 1.472 176.488 174.900 0.194 0.000 1.158 271 G CA 0.834 45.964 45.100 0.051 0.000 0.771 271 G HN 0.498 nan 8.290 nan 0.000 0.545 272 L N -0.214 121.150 121.223 0.235 0.000 1.989 272 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 272 L C 2.784 179.805 176.870 0.252 0.000 1.071 272 L CA 1.099 56.109 54.840 0.283 0.000 0.749 272 L CB -0.271 41.922 42.059 0.224 0.000 0.890 272 L HN 0.103 nan 8.230 nan 0.000 0.431 273 L N -0.330 121.003 121.223 0.182 0.000 2.042 273 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 273 L C 2.759 179.723 176.870 0.156 0.000 1.076 273 L CA 1.766 56.704 54.840 0.162 0.000 0.749 273 L CB -1.477 40.663 42.059 0.136 0.000 0.893 273 L HN 0.274 nan 8.230 nan 0.000 0.432 274 S N -0.763 114.995 115.700 0.098 0.000 2.355 274 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 274 S C 1.838 176.435 174.600 -0.005 0.000 1.031 274 S CA 0.930 59.161 58.200 0.052 0.000 0.993 274 S CB -0.375 62.761 63.200 -0.108 0.000 0.859 274 S HN 0.251 nan 8.310 nan 0.000 0.453 275 F N 2.044 122.030 119.950 0.060 0.000 2.186 275 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 275 F C 2.550 178.443 175.800 0.155 0.000 1.090 275 F CA 0.412 58.424 58.000 0.020 0.000 1.307 275 F CB -0.994 38.102 39.000 0.160 0.000 1.019 275 F HN 0.166 nan 8.300 nan 0.000 0.489 276 A N -0.176 122.880 122.820 0.393 0.000 1.877 276 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 276 A C 2.140 179.846 177.584 0.204 0.000 1.186 276 A CA 1.665 53.898 52.037 0.327 0.000 0.620 276 A CB -1.143 18.014 19.000 0.261 0.000 0.822 276 A HN 0.328 nan 8.150 nan 0.000 0.443 277 L N -1.613 119.710 121.223 0.166 0.000 2.093 277 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 277 L C 2.293 179.223 176.870 0.101 0.000 1.085 277 L CA 2.236 57.140 54.840 0.107 0.000 0.755 277 L CB -0.874 41.255 42.059 0.115 0.000 0.904 277 L HN 0.547 nan 8.230 nan 0.000 0.435 278 Y N -0.724 119.486 120.300 -0.150 0.000 2.128 278 Y HA -0.310 4.239 4.550 -0.000 0.000 0.284 278 Y C 2.090 177.751 175.900 -0.397 0.000 1.154 278 Y CA 2.019 59.760 58.100 -0.597 0.000 1.149 278 Y CB -0.568 37.301 38.460 -0.984 0.000 0.976 278 Y HN 0.191 nan 8.280 nan 0.000 0.505 279 F N -0.649 119.072 119.950 -0.383 0.000 2.113 279 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 279 F C 2.173 177.666 175.800 -0.511 0.000 1.103 279 F CA 1.011 58.591 58.000 -0.699 0.000 1.248 279 F CB -1.158 37.094 39.000 -1.246 0.000 0.999 279 F HN 0.098 nan 8.300 nan 0.000 0.475 280 L N -0.417 120.764 121.223 -0.069 0.000 2.043 280 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 280 L C 2.478 179.375 176.870 0.046 0.000 1.075 280 L CA 1.277 56.164 54.840 0.077 0.000 0.752 280 L CB -1.234 40.889 42.059 0.106 0.000 0.891 280 L HN -0.025 nan 8.230 nan 0.000 0.432 281 V N -0.805 119.095 119.914 -0.023 0.000 2.626 281 V HA -0.189 3.930 4.120 -0.000 0.000 0.252 281 V C 2.283 178.354 176.094 -0.039 0.000 1.067 281 V CA 1.226 63.535 62.300 0.015 0.000 1.081 281 V CB -0.377 31.496 31.823 0.083 0.000 0.686 281 V HN 0.396 nan 8.190 nan 0.000 0.468 282 K N 0.086 120.378 120.400 -0.180 0.000 2.426 282 K HA 0.160 4.480 4.320 -0.000 0.000 0.193 282 K C 0.301 176.891 176.600 -0.016 0.000 1.028 282 K CA 0.238 56.425 56.287 -0.166 0.000 1.047 282 K CB 0.047 32.306 32.500 -0.401 0.000 0.821 282 K HN 0.418 nan 8.250 nan 0.000 0.513 283 N N 1.177 119.908 118.700 0.052 0.000 2.790 283 N HA 0.151 4.891 4.740 -0.000 0.000 0.256 283 N C -2.404 173.219 175.510 0.188 0.000 1.409 283 N CA -1.235 51.910 53.050 0.159 0.000 0.799 283 N CB 1.752 40.408 38.487 0.281 0.000 1.170 283 N HN -0.202 nan 8.380 nan 0.000 0.507 284 P HA -0.211 nan 4.420 nan 0.000 0.218 284 P C 1.234 178.662 177.300 0.213 0.000 1.154 284 P CA 1.519 64.721 63.100 0.169 0.000 0.872 284 P CB 0.316 32.103 31.700 0.145 0.000 0.790 285 H N -1.253 117.884 119.070 0.112 0.000 2.423 285 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 285 H C 1.676 177.084 175.328 0.132 0.000 1.075 285 H CA 0.976 57.085 56.048 0.101 0.000 1.342 285 H CB -0.682 29.130 29.762 0.082 0.000 1.395 285 H HN -0.135 nan 8.280 nan 0.000 0.530 286 V N 0.150 120.217 119.914 0.255 0.000 2.307 286 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 286 V C 2.454 178.715 176.094 0.278 0.000 1.045 286 V CA 1.429 63.913 62.300 0.308 0.000 1.024 286 V CB -0.670 31.428 31.823 0.458 0.000 0.651 286 V HN 0.334 nan 8.190 nan 0.000 0.449 287 L N 0.151 121.516 121.223 0.237 0.000 2.079 287 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 287 L C 2.395 179.348 176.870 0.138 0.000 1.081 287 L CA 1.930 56.894 54.840 0.206 0.000 0.752 287 L CB -0.775 41.399 42.059 0.191 0.000 0.896 287 L HN 0.362 nan 8.230 nan 0.000 0.433 288 Q N -0.588 119.248 119.800 0.062 0.000 2.020 288 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 288 Q C 2.224 178.179 176.000 -0.076 0.000 0.982 288 Q CA 2.158 57.951 55.803 -0.017 0.000 0.838 288 Q CB -0.169 28.510 28.738 -0.098 0.000 0.899 288 Q HN 0.516 nan 8.270 nan 0.000 0.423 289 K N 0.248 120.546 120.400 -0.170 0.000 2.063 289 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 289 K C 2.150 178.627 176.600 -0.205 0.000 1.048 289 K CA 1.168 57.263 56.287 -0.321 0.000 0.928 289 K CB -0.250 31.843 32.500 -0.677 0.000 0.713 289 K HN 0.161 nan 8.250 nan 0.000 0.442 290 A N 1.765 124.616 122.820 0.052 0.000 1.865 290 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 290 A C 2.441 180.113 177.584 0.145 0.000 1.191 290 A CA 2.037 54.228 52.037 0.258 0.000 0.623 290 A CB -0.853 18.358 19.000 0.351 0.000 0.826 290 A HN 0.346 nan 8.150 nan 0.000 0.444 291 A N -0.244 122.648 122.820 0.120 0.000 1.865 291 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 291 A C 1.904 179.514 177.584 0.044 0.000 1.191 291 A CA 1.786 53.884 52.037 0.102 0.000 0.623 291 A CB -0.718 18.348 19.000 0.109 0.000 0.826 291 A HN 0.644 nan 8.150 nan 0.000 0.444 292 E N -0.761 119.441 120.200 0.004 0.000 2.130 292 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 292 E C 2.069 178.657 176.600 -0.019 0.000 0.998 292 E CA 1.386 57.772 56.400 -0.024 0.000 0.806 292 E CB -0.137 29.527 29.700 -0.061 0.000 0.738 292 E HN 0.846 nan 8.360 nan 0.000 0.459 293 E N 0.551 120.745 120.200 -0.010 0.000 2.072 293 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 293 E C 2.082 178.698 176.600 0.027 0.000 0.982 293 E CA 0.827 57.233 56.400 0.009 0.000 0.803 293 E CB -0.041 29.685 29.700 0.043 0.000 0.755 293 E HN 0.207 nan 8.360 nan 0.000 0.453 294 A N 1.504 124.352 122.820 0.047 0.000 1.883 294 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 294 A C 2.449 180.037 177.584 0.007 0.000 1.186 294 A CA 2.061 54.124 52.037 0.043 0.000 0.624 294 A CB -0.952 18.092 19.000 0.074 0.000 0.822 294 A HN 0.427 nan 8.150 nan 0.000 0.444 295 A N -0.571 122.245 122.820 -0.006 0.000 1.902 295 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 295 A C 2.273 179.841 177.584 -0.027 0.000 1.181 295 A CA 1.779 53.795 52.037 -0.034 0.000 0.623 295 A CB -0.507 18.471 19.000 -0.037 0.000 0.818 295 A HN 0.567 nan 8.150 nan 0.000 0.443 296 R N -0.438 120.052 120.500 -0.016 0.000 2.081 296 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 296 R C 1.803 178.098 176.300 -0.008 0.000 1.131 296 R CA 1.927 58.019 56.100 -0.014 0.000 0.960 296 R CB -0.235 30.058 30.300 -0.013 0.000 0.856 296 R HN 0.350 nan 8.270 nan 0.000 0.436 297 V N 1.062 120.975 119.914 -0.002 0.000 2.426 297 V HA -0.044 4.076 4.120 -0.000 0.000 0.242 297 V C 1.398 177.492 176.094 0.001 0.000 1.036 297 V CA 0.811 63.112 62.300 0.002 0.000 1.044 297 V CB -0.135 31.693 31.823 0.008 0.000 0.688 297 V HN 0.212 nan 8.190 nan 0.000 0.462 298 L N 2.569 123.792 121.223 -0.001 0.000 2.437 298 L HA 0.111 4.451 4.340 -0.000 0.000 0.243 298 L C 1.021 177.882 176.870 -0.016 0.000 1.346 298 L CA -0.099 54.741 54.840 -0.000 0.000 1.233 298 L CB 0.028 42.089 42.059 0.003 0.000 1.436 298 L HN 0.305 nan 8.230 nan 0.000 0.416 299 V N -3.947 115.962 119.914 -0.008 0.000 3.577 299 V HA 0.216 4.336 4.120 -0.000 0.000 0.294 299 V C 0.106 176.197 176.094 -0.005 0.000 1.317 299 V CA 0.082 62.374 62.300 -0.014 0.000 1.169 299 V CB -0.560 31.256 31.823 -0.010 0.000 1.011 299 V HN 0.379 nan 8.190 nan 0.000 0.426 300 D N 0.413 120.818 120.400 0.008 0.000 2.457 300 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 300 D C -1.992 174.327 176.300 0.032 0.000 1.041 300 D CA -1.869 52.144 54.000 0.021 0.000 0.861 300 D CB 2.177 42.997 40.800 0.033 0.000 1.394 300 D HN -0.101 nan 8.370 nan 0.000 0.473 301 P HA -0.132 nan 4.420 nan 0.000 0.215 301 P C 0.298 177.641 177.300 0.071 0.000 1.163 301 P CA 1.115 64.250 63.100 0.059 0.000 0.894 301 P CB 0.230 31.954 31.700 0.040 0.000 0.791 302 V N -3.881 116.067 119.914 0.057 0.000 2.347 302 V HA 0.505 4.625 4.120 -0.000 0.000 0.280 302 V C -2.578 173.571 176.094 0.091 0.000 1.021 302 V CA -2.794 59.543 62.300 0.061 0.000 0.847 302 V CB 0.960 32.808 31.823 0.042 0.000 0.990 302 V HN -0.085 nan 8.190 nan 0.000 0.444 303 P HA 0.215 nan 4.420 nan 0.000 0.271 303 P C 0.133 177.595 177.300 0.271 0.000 1.216 303 P CA 0.304 63.490 63.100 0.143 0.000 0.776 303 P CB 1.161 32.937 31.700 0.127 0.000 0.881 304 S N 2.172 117.983 115.700 0.186 0.000 2.693 304 S HA 0.129 4.599 4.470 -0.000 0.000 0.276 304 S C 1.139 175.664 174.600 -0.125 0.000 1.192 304 S CA -0.481 57.815 58.200 0.160 0.000 0.994 304 S CB 0.309 63.561 63.200 0.087 0.000 1.012 304 S HN 0.497 nan 8.310 nan 0.000 0.550 305 Y N 1.354 121.328 120.300 -0.542 0.000 2.128 305 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 305 Y C 2.388 178.194 175.900 -0.157 0.000 1.154 305 Y CA 2.346 60.104 58.100 -0.569 0.000 1.149 305 Y CB -0.330 37.883 38.460 -0.411 0.000 0.976 305 Y HN 0.721 nan 8.280 nan 0.000 0.505 306 K N 0.471 120.857 120.400 -0.022 0.000 2.103 306 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 306 K C 2.053 178.606 176.600 -0.078 0.000 1.052 306 K CA 1.718 57.982 56.287 -0.038 0.000 0.945 306 K CB -0.283 32.250 32.500 0.056 0.000 0.722 306 K HN 0.508 nan 8.250 nan 0.000 0.443 307 Q N -0.428 119.342 119.800 -0.050 0.000 2.170 307 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 307 Q C 1.868 177.831 176.000 -0.061 0.000 0.976 307 Q CA 1.419 57.203 55.803 -0.031 0.000 0.858 307 Q CB 0.014 28.755 28.738 0.004 0.000 0.907 307 Q HN 0.112 nan 8.270 nan 0.000 0.433 308 V N 1.196 121.037 119.914 -0.122 0.000 2.379 308 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 308 V C 1.902 177.894 176.094 -0.169 0.000 1.044 308 V CA 1.427 63.622 62.300 -0.175 0.000 1.036 308 V CB -0.355 31.263 31.823 -0.341 0.000 0.664 308 V HN 0.238 nan 8.190 nan 0.000 0.453 309 K N 0.395 120.678 120.400 -0.194 0.000 2.280 309 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 309 K C 1.822 178.388 176.600 -0.056 0.000 1.047 309 K CA 1.005 57.214 56.287 -0.131 0.000 0.942 309 K CB -0.440 31.971 32.500 -0.148 0.000 0.739 309 K HN 0.573 nan 8.250 nan 0.000 0.457 310 Q N 0.227 120.000 119.800 -0.045 0.000 2.403 310 Q HA 0.147 4.487 4.340 -0.000 0.000 0.203 310 Q C 0.241 176.244 176.000 0.005 0.000 0.932 310 Q CA -0.041 55.756 55.803 -0.011 0.000 0.945 310 Q CB 0.116 28.850 28.738 -0.006 0.000 1.045 310 Q HN 0.182 nan 8.270 nan 0.000 0.511 311 L N 1.247 122.468 121.223 -0.003 0.000 2.583 311 L HA 0.075 4.415 4.340 -0.000 0.000 0.239 311 L C 0.964 177.862 176.870 0.047 0.000 1.347 311 L CA -0.353 54.503 54.840 0.026 0.000 1.246 311 L CB -0.015 42.051 42.059 0.012 0.000 1.496 311 L HN -0.025 nan 8.230 nan 0.000 0.413 312 K N 0.438 120.875 120.400 0.062 0.000 2.000 312 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 312 K C 1.781 178.442 176.600 0.102 0.000 1.053 312 K CA 1.983 58.316 56.287 0.075 0.000 0.946 312 K CB -0.464 32.088 32.500 0.086 0.000 0.723 312 K HN 0.328 nan 8.250 nan 0.000 0.446 313 Y N 0.648 120.959 120.300 0.019 0.000 2.165 313 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 313 Y C 1.984 177.906 175.900 0.036 0.000 1.155 313 Y CA 1.273 59.388 58.100 0.024 0.000 1.164 313 Y CB -0.260 38.213 38.460 0.022 0.000 0.978 313 Y HN -0.151 nan 8.280 nan 0.000 0.513 314 V N -0.355 119.632 119.914 0.122 0.000 2.332 314 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 314 V C 2.579 178.666 176.094 -0.012 0.000 1.055 314 V CA 1.983 64.322 62.300 0.065 0.000 1.038 314 V CB -1.550 30.327 31.823 0.089 0.000 0.651 314 V HN 0.619 nan 8.190 nan 0.000 0.450 315 G N -0.891 107.899 108.800 -0.017 0.000 2.422 315 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 315 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 315 G C 1.618 176.449 174.900 -0.116 0.000 1.146 315 G CA 1.098 46.176 45.100 -0.036 0.000 0.769 315 G HN 0.447 nan 8.290 nan 0.000 0.547 316 M N -0.036 119.462 119.600 -0.169 0.000 2.132 316 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 316 M C 2.666 178.783 176.300 -0.305 0.000 1.065 316 M CA 0.783 55.937 55.300 -0.243 0.000 1.122 316 M CB -0.238 32.220 32.600 -0.237 0.000 1.365 316 M HN 0.093 nan 8.290 nan 0.000 0.411 317 V N 0.379 120.111 119.914 -0.304 0.000 2.332 317 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 317 V C 2.330 178.447 176.094 0.039 0.000 1.055 317 V CA 1.388 63.617 62.300 -0.119 0.000 1.038 317 V CB -0.623 31.200 31.823 -0.000 0.000 0.651 317 V HN 0.340 nan 8.190 nan 0.000 0.450 318 L N 0.362 121.587 121.223 0.003 0.000 1.994 318 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 318 L C 2.303 179.168 176.870 -0.007 0.000 1.071 318 L CA 1.789 56.665 54.840 0.061 0.000 0.745 318 L CB -1.577 40.522 42.059 0.067 0.000 0.892 318 L HN 0.348 nan 8.230 nan 0.000 0.431 319 N N -0.379 118.194 118.700 -0.212 0.000 2.149 319 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 319 N C 1.864 177.071 175.510 -0.504 0.000 1.019 319 N CA 1.206 53.961 53.050 -0.492 0.000 0.857 319 N CB -0.045 37.652 38.487 -1.317 0.000 0.997 319 N HN 0.355 nan 8.380 nan 0.000 0.426 320 E N 0.717 120.700 120.200 -0.361 0.000 2.152 320 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 320 E C 1.729 178.350 176.600 0.036 0.000 0.983 320 E CA 1.002 57.341 56.400 -0.102 0.000 0.818 320 E CB -0.240 29.317 29.700 -0.238 0.000 0.758 320 E HN 0.299 nan 8.360 nan 0.000 0.467 321 A N 0.218 123.151 122.820 0.188 0.000 1.930 321 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 321 A C 2.031 179.729 177.584 0.190 0.000 1.175 321 A CA 1.118 53.330 52.037 0.291 0.000 0.627 321 A CB -0.569 18.700 19.000 0.449 0.000 0.815 321 A HN 0.346 nan 8.150 nan 0.000 0.443 322 L N -0.383 120.920 121.223 0.134 0.000 2.201 322 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 322 L C 2.415 179.345 176.870 0.101 0.000 1.105 322 L CA 1.503 56.396 54.840 0.089 0.000 0.775 322 L CB -0.716 41.388 42.059 0.075 0.000 0.913 322 L HN 0.402 nan 8.230 nan 0.000 0.440 323 R N -0.994 119.567 120.500 0.100 0.000 2.055 323 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 323 R C 2.272 178.508 176.300 -0.106 0.000 1.143 323 R CA 1.418 57.493 56.100 -0.041 0.000 0.945 323 R CB -0.316 29.851 30.300 -0.222 0.000 0.841 323 R HN 0.293 nan 8.270 nan 0.000 0.429 324 L N -1.220 119.863 121.223 -0.235 0.000 2.017 324 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 324 L C 0.501 176.855 176.870 -0.859 0.000 1.073 324 L CA 1.191 55.725 54.840 -0.510 0.000 0.745 324 L CB -0.120 41.691 42.059 -0.414 0.000 0.894 324 L HN 0.267 nan 8.230 nan 0.000 0.432 325 W N 0.209 121.420 121.300 -0.149 0.000 2.291 325 W HA 0.282 4.942 4.660 -0.000 0.000 0.288 325 W C -2.194 174.165 176.519 -0.266 0.000 0.976 325 W CA -1.874 55.249 57.345 -0.370 0.000 1.744 325 W CB 0.473 29.300 29.460 -1.055 0.000 1.815 325 W HN -0.175 nan 8.180 nan 0.000 0.396 326 P HA -0.003 nan 4.420 nan 0.000 0.265 326 P C 0.929 178.260 177.300 0.053 0.000 1.222 326 P CA 0.640 63.736 63.100 -0.005 0.000 0.767 326 P CB 1.422 33.067 31.700 -0.092 0.000 0.801 327 T N 1.839 116.441 114.554 0.079 0.000 2.803 327 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 327 T C 1.156 175.918 174.700 0.104 0.000 1.052 327 T CA 1.521 63.705 62.100 0.140 0.000 1.136 327 T CB -0.098 68.872 68.868 0.169 0.000 0.864 327 T HN 0.579 nan 8.240 nan 0.000 0.467 328 A N 2.618 125.478 122.820 0.067 0.000 2.654 328 A HA 0.513 4.833 4.320 -0.000 0.000 0.345 328 A C -1.319 176.314 177.584 0.081 0.000 1.368 328 A CA -1.609 50.487 52.037 0.098 0.000 0.895 328 A CB 0.753 19.826 19.000 0.121 0.000 1.143 328 A HN 0.111 nan 8.150 nan 0.000 0.490 329 P HA 0.073 nan 4.420 nan 0.000 0.231 329 P C 0.299 177.611 177.300 0.018 0.000 1.158 329 P CA 1.524 64.650 63.100 0.044 0.000 0.763 329 P CB 0.209 31.954 31.700 0.074 0.000 0.805 330 A N -0.354 122.504 122.820 0.063 0.000 2.605 330 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 330 A C -1.573 176.085 177.584 0.123 0.000 1.062 330 A CA -0.729 51.313 52.037 0.009 0.000 0.682 330 A CB 0.576 19.568 19.000 -0.013 0.000 1.278 330 A HN 0.059 nan 8.150 nan 0.000 0.410 331 F N -0.060 119.858 119.950 -0.054 0.000 2.569 331 F HA 0.834 5.361 4.527 -0.000 0.000 0.312 331 F C -0.110 175.634 175.800 -0.094 0.000 1.109 331 F CA -0.828 57.130 58.000 -0.070 0.000 0.919 331 F CB 1.697 40.664 39.000 -0.055 0.000 1.211 331 F HN 0.528 nan 8.300 nan 0.000 0.446 332 S N 3.776 119.516 115.700 0.066 0.000 2.525 332 S HA 0.769 5.239 4.470 -0.000 0.000 0.278 332 S C -0.893 173.755 174.600 0.080 0.000 1.234 332 S CA -0.488 57.700 58.200 -0.021 0.000 1.058 332 S CB 0.531 63.700 63.200 -0.050 0.000 0.983 332 S HN 0.595 nan 8.310 nan 0.000 0.495 333 L N 4.045 125.294 121.223 0.043 0.000 2.301 333 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 333 L C -0.774 176.227 176.870 0.218 0.000 1.016 333 L CA -0.740 54.173 54.840 0.121 0.000 0.821 333 L CB 1.667 43.730 42.059 0.007 0.000 1.346 333 L HN 0.901 nan 8.230 nan 0.000 0.429 334 Y N -0.788 119.619 120.300 0.178 0.000 2.492 334 Y HA 0.825 5.375 4.550 -0.000 0.000 0.346 334 Y C -0.265 175.793 175.900 0.263 0.000 0.997 334 Y CA -1.529 56.677 58.100 0.178 0.000 1.025 334 Y CB 1.245 39.772 38.460 0.112 0.000 1.263 334 Y HN 0.636 nan 8.280 nan 0.000 0.454 335 A N 4.459 127.425 122.820 0.244 0.000 2.484 335 A HA 0.231 4.551 4.320 -0.000 0.000 0.268 335 A C 0.725 178.184 177.584 -0.208 0.000 1.114 335 A CA -0.423 51.542 52.037 -0.120 0.000 0.780 335 A CB 0.114 19.112 19.000 -0.003 0.000 1.061 335 A HN 0.989 nan 8.150 nan 0.000 0.505 336 K N 1.090 121.221 120.400 -0.449 0.000 2.097 336 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 336 K C 0.688 177.195 176.600 -0.154 0.000 1.049 336 K CA 1.514 57.625 56.287 -0.294 0.000 0.933 336 K CB 0.103 32.408 32.500 -0.325 0.000 0.717 336 K HN 0.821 nan 8.250 nan 0.000 0.442 337 E N -0.248 119.827 120.200 -0.208 0.000 2.442 337 E HA 0.172 4.522 4.350 -0.000 0.000 0.261 337 E C -1.703 174.817 176.600 -0.132 0.000 0.935 337 E CA -0.716 55.602 56.400 -0.135 0.000 0.856 337 E CB 1.294 30.913 29.700 -0.135 0.000 1.571 337 E HN -0.114 nan 8.360 nan 0.000 0.431 338 D N 0.011 120.359 120.400 -0.086 0.000 2.345 338 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 338 D C -0.700 175.554 176.300 -0.075 0.000 1.108 338 D CA 0.540 54.505 54.000 -0.059 0.000 0.894 338 D CB 1.081 41.861 40.800 -0.034 0.000 1.203 338 D HN 0.258 nan 8.370 nan 0.000 0.430 339 T N -0.314 114.212 114.554 -0.046 0.000 2.647 339 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 339 T C -1.285 173.438 174.700 0.039 0.000 1.126 339 T CA -0.770 61.313 62.100 -0.028 0.000 1.040 339 T CB 1.384 70.206 68.868 -0.077 0.000 1.472 339 T HN 0.156 nan 8.240 nan 0.000 0.500 340 V N 1.763 121.716 119.914 0.065 0.000 2.509 340 V HA 0.577 4.697 4.120 -0.000 0.000 0.289 340 V C -1.393 174.776 176.094 0.124 0.000 1.026 340 V CA -0.792 61.558 62.300 0.084 0.000 0.872 340 V CB 1.000 32.845 31.823 0.037 0.000 1.017 340 V HN 0.752 nan 8.190 nan 0.000 0.436 341 L N 7.035 128.371 121.223 0.189 0.000 2.410 341 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 341 L C 1.427 178.416 176.870 0.198 0.000 1.152 341 L CA 1.973 56.936 54.840 0.205 0.000 0.855 341 L CB 1.092 43.268 42.059 0.194 0.000 1.129 341 L HN 1.143 nan 8.230 nan 0.000 0.463 342 G N 3.019 111.900 108.800 0.136 0.000 2.205 342 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.269 342 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.269 342 G C 1.097 176.015 174.900 0.029 0.000 0.977 342 G CA 0.738 45.897 45.100 0.099 0.000 0.652 342 G HN 2.013 nan 8.290 nan 0.000 0.539 343 G N -1.040 107.772 108.800 0.020 0.000 2.148 343 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.254 343 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.254 343 G C 0.563 175.405 174.900 -0.096 0.000 0.981 343 G CA 1.429 46.516 45.100 -0.023 0.000 0.670 343 G HN 0.986 nan 8.290 nan 0.000 0.528 344 E N -1.861 118.226 120.200 -0.188 0.000 2.467 344 E HA 0.259 4.609 4.350 -0.000 0.000 0.213 344 E C -0.389 175.871 176.600 -0.566 0.000 0.823 344 E CA 0.009 56.133 56.400 -0.460 0.000 1.233 344 E CB 0.701 29.938 29.700 -0.772 0.000 1.233 344 E HN 0.527 nan 8.360 nan 0.000 0.585 345 Y N 1.232 121.546 120.300 0.023 0.000 2.338 345 Y HA 0.381 4.931 4.550 -0.000 0.000 0.328 345 Y C -2.599 173.320 175.900 0.032 0.000 0.965 345 Y CA -3.364 54.752 58.100 0.025 0.000 1.208 345 Y CB 1.167 39.640 38.460 0.023 0.000 1.132 345 Y HN -0.146 nan 8.280 nan 0.000 0.469 346 P HA 0.185 nan 4.420 nan 0.000 0.282 346 P C -0.931 176.430 177.300 0.102 0.000 1.262 346 P CA -0.098 63.059 63.100 0.095 0.000 0.773 346 P CB 0.873 32.607 31.700 0.056 0.000 0.879 347 L N 3.063 124.343 121.223 0.095 0.000 2.334 347 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 347 L C 0.688 177.588 176.870 0.050 0.000 1.013 347 L CA -0.323 54.573 54.840 0.093 0.000 0.816 347 L CB 1.265 43.419 42.059 0.158 0.000 1.278 347 L HN 0.330 nan 8.230 nan 0.000 0.431 348 E N 1.087 121.314 120.200 0.044 0.000 2.250 348 E HA 0.271 4.621 4.350 -0.000 0.000 0.265 348 E C -0.743 175.869 176.600 0.021 0.000 1.033 348 E CA -1.007 55.406 56.400 0.022 0.000 0.888 348 E CB 1.377 31.089 29.700 0.019 0.000 1.151 348 E HN 0.304 nan 8.360 nan 0.000 0.412 349 K N 0.230 120.631 120.400 0.002 0.000 2.447 349 K HA 0.079 4.399 4.320 -0.000 0.000 0.281 349 K C 0.594 177.223 176.600 0.048 0.000 1.031 349 K CA 1.078 57.370 56.287 0.007 0.000 1.019 349 K CB 0.040 32.532 32.500 -0.013 0.000 0.918 349 K HN 0.738 nan 8.250 nan 0.000 0.476 350 G N 3.035 111.912 108.800 0.128 0.000 2.175 350 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 350 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 350 G C -0.395 174.583 174.900 0.129 0.000 0.982 350 G CA 0.075 45.260 45.100 0.142 0.000 0.641 350 G HN 0.708 nan 8.290 nan 0.000 0.527 351 D N 0.983 121.459 120.400 0.126 0.000 2.424 351 D HA 0.437 5.077 4.640 -0.000 0.000 0.244 351 D C 0.552 176.933 176.300 0.136 0.000 1.134 351 D CA 0.202 54.262 54.000 0.099 0.000 0.881 351 D CB 1.000 41.852 40.800 0.086 0.000 1.191 351 D HN 0.534 nan 8.370 nan 0.000 0.445 352 E N 2.020 122.257 120.200 0.061 0.000 2.242 352 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 352 E C -1.069 175.484 176.600 -0.079 0.000 1.002 352 E CA -0.603 55.814 56.400 0.028 0.000 0.841 352 E CB 0.721 30.409 29.700 -0.020 0.000 1.109 352 E HN 0.330 nan 8.360 nan 0.000 0.394 353 L N 3.549 124.696 121.223 -0.127 0.000 2.431 353 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 353 L C -0.616 176.053 176.870 -0.335 0.000 0.978 353 L CA -0.893 53.786 54.840 -0.268 0.000 0.822 353 L CB 2.013 43.902 42.059 -0.283 0.000 1.310 353 L HN 0.515 nan 8.230 nan 0.000 0.409 354 M N 3.046 122.355 119.600 -0.485 0.000 2.227 354 M HA 0.406 4.886 4.480 -0.000 0.000 0.335 354 M C -0.756 175.294 176.300 -0.415 0.000 1.053 354 M CA -0.639 54.381 55.300 -0.466 0.000 0.973 354 M CB 2.121 34.338 32.600 -0.639 0.000 1.623 354 M HN 0.205 nan 8.290 nan 0.000 0.434 355 V N 5.127 124.719 119.914 -0.535 0.000 2.368 355 V HA 0.183 4.303 4.120 -0.000 0.000 0.266 355 V C 0.013 175.863 176.094 -0.407 0.000 1.045 355 V CA -0.627 61.317 62.300 -0.594 0.000 0.899 355 V CB 1.140 32.272 31.823 -1.152 0.000 1.006 355 V HN 0.582 nan 8.190 nan 0.000 0.470 356 L N 6.860 127.955 121.223 -0.214 0.000 2.375 356 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 356 L C 1.173 177.938 176.870 -0.175 0.000 1.162 356 L CA 0.633 55.399 54.840 -0.124 0.000 0.991 356 L CB -0.016 42.017 42.059 -0.043 0.000 1.315 356 L HN 0.572 nan 8.230 nan 0.000 0.431 357 I N 4.578 125.016 120.570 -0.219 0.000 2.145 357 I HA -0.221 3.949 4.170 -0.000 0.000 0.244 357 I C -0.428 175.420 176.117 -0.449 0.000 1.075 357 I CA 1.264 62.367 61.300 -0.329 0.000 1.332 357 I CB -1.321 36.511 38.000 -0.280 0.000 1.033 357 I HN 0.515 nan 8.210 nan 0.000 0.410 358 P HA -0.165 nan 4.420 nan 0.000 0.220 358 P C 1.501 178.676 177.300 -0.209 0.000 1.148 358 P CA 1.374 64.305 63.100 -0.283 0.000 0.803 358 P CB -0.075 31.487 31.700 -0.230 0.000 0.782 359 Q N -0.319 119.397 119.800 -0.140 0.000 2.137 359 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 359 Q C 2.233 178.226 176.000 -0.011 0.000 0.960 359 Q CA 0.630 56.394 55.803 -0.066 0.000 0.847 359 Q CB -1.041 27.678 28.738 -0.032 0.000 0.915 359 Q HN 0.279 nan 8.270 nan 0.000 0.448 360 L N 0.613 121.820 121.223 -0.026 0.000 2.042 360 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 360 L C 1.714 178.755 176.870 0.285 0.000 1.076 360 L CA 1.730 56.625 54.840 0.092 0.000 0.749 360 L CB -0.418 41.657 42.059 0.026 0.000 0.893 360 L HN 0.297 nan 8.230 nan 0.000 0.432 361 H N 0.307 119.399 119.070 0.037 0.000 2.561 361 H HA 0.000 4.556 4.556 -0.000 0.000 0.278 361 H C 1.309 176.459 175.328 -0.295 0.000 1.014 361 H CA 0.660 56.634 56.048 -0.122 0.000 1.211 361 H CB -0.097 29.527 29.762 -0.230 0.000 1.365 361 H HN 0.351 nan 8.280 nan 0.000 0.594 362 R N 0.418 120.932 120.500 0.024 0.000 2.586 362 R HA 0.051 4.391 4.340 -0.000 0.000 0.336 362 R C -0.278 176.106 176.300 0.140 0.000 1.060 362 R CA -0.208 55.891 56.100 -0.001 0.000 1.079 362 R CB 0.633 30.895 30.300 -0.063 0.000 1.317 362 R HN 0.015 nan 8.270 nan 0.000 0.568 363 D N 1.637 122.219 120.400 0.304 0.000 2.367 363 D HA 0.008 4.648 4.640 -0.000 0.000 0.255 363 D C 0.548 177.003 176.300 0.258 0.000 1.300 363 D CA 0.311 54.467 54.000 0.259 0.000 0.959 363 D CB 0.764 41.718 40.800 0.257 0.000 1.064 363 D HN 0.017 nan 8.370 nan 0.000 0.509 364 K N 1.180 121.672 120.400 0.154 0.000 2.160 364 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 364 K C 1.810 178.451 176.600 0.067 0.000 1.047 364 K CA 1.275 57.630 56.287 0.114 0.000 0.930 364 K CB 0.064 32.606 32.500 0.070 0.000 0.720 364 K HN 0.327 nan 8.250 nan 0.000 0.450 365 T N 1.039 115.620 114.554 0.046 0.000 2.803 365 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 365 T C 1.591 176.259 174.700 -0.053 0.000 1.052 365 T CA 0.924 63.026 62.100 0.003 0.000 1.136 365 T CB 0.029 68.903 68.868 0.010 0.000 0.864 365 T HN 0.087 nan 8.240 nan 0.000 0.467 366 I N -1.581 118.935 120.570 -0.090 0.000 2.947 366 I HA 0.134 4.304 4.170 -0.000 0.000 0.263 366 I C 1.526 177.388 176.117 -0.424 0.000 1.130 366 I CA 0.583 61.696 61.300 -0.312 0.000 1.448 366 I CB -0.962 36.757 38.000 -0.469 0.000 1.222 366 I HN 0.359 nan 8.210 nan 0.000 0.453 367 W N 1.808 123.084 121.300 -0.040 0.000 3.139 367 W HA 0.421 5.081 4.660 -0.000 0.000 0.260 367 W C 1.371 177.847 176.519 -0.072 0.000 1.312 367 W CA 0.905 58.204 57.345 -0.076 0.000 1.606 367 W CB -0.135 29.281 29.460 -0.073 0.000 1.118 367 W HN 0.280 nan 8.180 nan 0.000 0.675 368 G N 0.913 109.773 108.800 0.101 0.000 2.660 368 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.247 368 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.247 368 G C -0.135 174.808 174.900 0.071 0.000 1.328 368 G CA -0.068 45.066 45.100 0.057 0.000 0.884 368 G HN 0.044 nan 8.290 nan 0.000 0.531 369 D N 0.361 120.787 120.400 0.043 0.000 2.333 369 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 369 D C 1.535 177.854 176.300 0.032 0.000 0.984 369 D CA 1.329 55.351 54.000 0.037 0.000 0.873 369 D CB 0.053 40.867 40.800 0.024 0.000 0.935 369 D HN 0.556 nan 8.370 nan 0.000 0.521 370 D N 0.321 120.738 120.400 0.029 0.000 2.881 370 D HA -0.058 4.582 4.640 -0.000 0.000 0.240 370 D C 1.689 177.990 176.300 0.001 0.000 1.249 370 D CA -0.115 53.895 54.000 0.016 0.000 0.839 370 D CB -0.358 40.449 40.800 0.010 0.000 1.042 370 D HN 0.134 nan 8.370 nan 0.000 0.475 371 V N -2.362 117.554 119.914 0.004 0.000 2.594 371 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 371 V C 1.795 177.834 176.094 -0.092 0.000 1.069 371 V CA 1.359 63.629 62.300 -0.049 0.000 1.082 371 V CB -0.753 31.054 31.823 -0.028 0.000 0.680 371 V HN 0.064 nan 8.190 nan 0.000 0.469 372 E N 0.441 120.616 120.200 -0.041 0.000 2.502 372 E HA 0.117 4.467 4.350 -0.000 0.000 0.194 372 E C 0.724 177.333 176.600 0.016 0.000 1.062 372 E CA 0.081 56.467 56.400 -0.023 0.000 0.867 372 E CB -0.097 29.613 29.700 0.016 0.000 0.888 372 E HN 0.811 nan 8.360 nan 0.000 0.510 373 E N -0.405 119.794 120.200 -0.002 0.000 2.242 373 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 373 E C -0.939 175.667 176.600 0.009 0.000 1.002 373 E CA -0.850 55.570 56.400 0.033 0.000 0.841 373 E CB 0.986 30.701 29.700 0.025 0.000 1.109 373 E HN 0.042 nan 8.360 nan 0.000 0.394 374 F N 3.374 123.254 119.950 -0.117 0.000 2.375 374 F HA 0.253 4.780 4.527 -0.000 0.000 0.362 374 F C -0.374 175.367 175.800 -0.099 0.000 1.129 374 F CA -0.417 57.456 58.000 -0.211 0.000 1.154 374 F CB 0.167 39.012 39.000 -0.258 0.000 1.205 374 F HN 0.233 nan 8.300 nan 0.000 0.513 375 R N 7.185 127.371 120.500 -0.522 0.000 2.487 375 R HA 0.239 4.579 4.340 -0.000 0.000 0.288 375 R C -2.312 173.711 176.300 -0.463 0.000 1.394 375 R CA -1.534 54.325 56.100 -0.400 0.000 1.155 375 R CB 1.113 31.300 30.300 -0.189 0.000 1.156 375 R HN 0.330 nan 8.270 nan 0.000 0.553 376 P HA -0.156 nan 4.420 nan 0.000 0.221 376 P C 0.400 177.602 177.300 -0.163 0.000 1.145 376 P CA 1.032 63.872 63.100 -0.434 0.000 0.795 376 P CB 0.422 31.726 31.700 -0.659 0.000 0.775 377 E N -0.495 119.641 120.200 -0.106 0.000 2.267 377 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 377 E C 1.854 178.401 176.600 -0.088 0.000 0.998 377 E CA 0.796 57.180 56.400 -0.026 0.000 0.830 377 E CB -0.632 29.072 29.700 0.007 0.000 0.751 377 E HN 0.272 nan 8.360 nan 0.000 0.491 378 R N -0.503 119.885 120.500 -0.186 0.000 2.211 378 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 378 R C 0.841 176.812 176.300 -0.549 0.000 1.144 378 R CA 1.020 56.904 56.100 -0.360 0.000 0.992 378 R CB -0.266 29.731 30.300 -0.505 0.000 0.869 378 R HN 0.232 nan 8.270 nan 0.000 0.462 379 F N 0.387 120.263 119.950 -0.123 0.000 2.641 379 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 379 F C 1.582 177.336 175.800 -0.076 0.000 1.098 379 F CA -0.217 57.711 58.000 -0.121 0.000 1.318 379 F CB 0.147 39.038 39.000 -0.181 0.000 1.035 379 F HN -0.058 nan 8.300 nan 0.000 0.551 380 E N 0.470 120.692 120.200 0.037 0.000 2.097 380 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 380 E C 0.664 177.285 176.600 0.035 0.000 1.000 380 E CA 1.117 57.544 56.400 0.045 0.000 0.804 380 E CB -0.088 29.628 29.700 0.027 0.000 0.740 380 E HN 0.121 nan 8.360 nan 0.000 0.454 381 N N -0.123 118.580 118.700 0.005 0.000 2.696 381 N HA 0.073 4.813 4.740 -0.000 0.000 0.246 381 N C -2.069 173.439 175.510 -0.003 0.000 1.057 381 N CA -2.051 51.000 53.050 0.002 0.000 0.867 381 N CB 1.167 39.644 38.487 -0.018 0.000 1.141 381 N HN -0.193 nan 8.380 nan 0.000 0.517 382 P HA -0.067 nan 4.420 nan 0.000 0.225 382 P C 0.565 177.885 177.300 0.034 0.000 1.148 382 P CA 0.765 63.909 63.100 0.073 0.000 0.779 382 P CB 0.425 32.195 31.700 0.117 0.000 0.780 383 S N 0.368 116.076 115.700 0.014 0.000 2.453 383 S HA 0.052 4.521 4.470 -0.000 0.000 0.231 383 S C 1.978 176.561 174.600 -0.029 0.000 1.005 383 S CA 0.913 59.114 58.200 0.002 0.000 0.949 383 S CB -0.487 62.715 63.200 0.003 0.000 0.774 383 S HN 0.248 nan 8.310 nan 0.000 0.510 384 A N 0.839 123.626 122.820 -0.054 0.000 2.337 384 A HA 0.323 4.643 4.320 -0.000 0.000 0.227 384 A C 0.402 177.897 177.584 -0.149 0.000 1.259 384 A CA -0.092 51.891 52.037 -0.091 0.000 0.870 384 A CB -0.129 18.815 19.000 -0.092 0.000 0.927 384 A HN 0.293 nan 8.150 nan 0.000 0.497 385 I N 1.566 122.052 120.570 -0.139 0.000 2.312 385 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 385 I C -2.393 173.630 176.117 -0.156 0.000 1.031 385 I CA -2.443 58.729 61.300 -0.215 0.000 1.293 385 I CB 0.384 38.316 38.000 -0.113 0.000 1.403 385 I HN 0.007 nan 8.210 nan 0.000 0.484 386 P HA -0.035 nan 4.420 nan 0.000 0.265 386 P C 0.012 177.277 177.300 -0.059 0.000 1.187 386 P CA -0.083 62.936 63.100 -0.136 0.000 0.766 386 P CB 0.427 32.016 31.700 -0.186 0.000 0.820 387 Q N 3.008 122.788 119.800 -0.034 0.000 2.286 387 Q HA -0.130 4.210 4.340 -0.000 0.000 0.290 387 Q C 0.029 176.045 176.000 0.026 0.000 1.049 387 Q CA 0.366 56.128 55.803 -0.067 0.000 0.923 387 Q CB -0.054 28.640 28.738 -0.074 0.000 1.183 387 Q HN 0.571 nan 8.270 nan 0.000 0.383 388 H N 0.580 119.727 119.070 0.128 0.000 3.415 388 H HA -0.236 4.320 4.556 -0.000 0.000 0.213 388 H C 0.480 175.930 175.328 0.203 0.000 1.091 388 H CA 0.991 57.133 56.048 0.156 0.000 1.182 388 H CB -1.625 28.205 29.762 0.113 0.000 1.160 388 H HN 0.675 nan 8.280 nan 0.000 0.319 389 A N 0.070 123.067 122.820 0.295 0.000 2.030 389 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 389 A C 0.686 178.697 177.584 0.712 0.000 1.164 389 A CA 0.508 52.762 52.037 0.362 0.000 0.697 389 A CB 0.187 19.206 19.000 0.032 0.000 0.827 389 A HN 0.126 nan 8.150 nan 0.000 0.457 390 F N 0.287 120.509 119.950 0.454 0.000 2.347 390 F HA 0.643 5.170 4.527 -0.000 0.000 0.366 390 F C 0.156 176.226 175.800 0.451 0.000 1.107 390 F CA -1.250 57.036 58.000 0.477 0.000 1.058 390 F CB 1.450 40.697 39.000 0.410 0.000 1.236 390 F HN -0.163 nan 8.300 nan 0.000 0.456 391 K N 7.380 127.987 120.400 0.346 0.000 3.084 391 K HA 0.340 4.660 4.320 -0.000 0.000 0.210 391 K C -1.916 174.677 176.600 -0.013 0.000 1.137 391 K CA -1.604 54.789 56.287 0.175 0.000 1.010 391 K CB 0.223 32.904 32.500 0.302 0.000 0.806 391 K HN 0.232 nan 8.250 nan 0.000 0.460 392 P HA -0.092 nan 4.420 nan 0.000 0.219 392 P C 0.439 177.463 177.300 -0.461 0.000 1.150 392 P CA 0.961 63.804 63.100 -0.429 0.000 0.814 392 P CB 0.138 31.384 31.700 -0.756 0.000 0.787 393 F N -0.126 119.781 119.950 -0.071 0.000 2.660 393 F HA 0.430 4.957 4.527 -0.000 0.000 0.302 393 F C 1.772 177.503 175.800 -0.116 0.000 1.103 393 F CA 0.645 58.617 58.000 -0.047 0.000 1.340 393 F CB -0.288 38.701 39.000 -0.018 0.000 1.048 393 F HN 0.083 nan 8.300 nan 0.000 0.551 394 G N 0.959 109.689 108.800 -0.116 0.000 2.587 394 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.212 394 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.212 394 G C -1.046 173.636 174.900 -0.362 0.000 1.327 394 G CA -0.544 44.226 45.100 -0.550 0.000 0.898 394 G HN 0.382 nan 8.290 nan 0.000 0.551 395 N N 0.268 118.717 118.700 -0.418 0.000 2.235 395 N HA 0.535 5.275 4.740 -0.000 0.000 0.293 395 N C 0.924 176.424 175.510 -0.018 0.000 1.083 395 N CA 0.932 53.920 53.050 -0.103 0.000 0.801 395 N CB 1.683 40.165 38.487 -0.009 0.000 1.559 395 N HN 2.368 nan 8.380 nan 0.000 0.472 396 G N 2.702 111.544 108.800 0.070 0.000 2.614 396 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.303 396 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.303 396 G C 0.735 175.703 174.900 0.113 0.000 1.270 396 G CA 1.009 46.164 45.100 0.092 0.000 0.988 396 G HN 0.822 nan 8.290 nan 0.000 0.551 397 Q N -0.292 119.584 119.800 0.126 0.000 2.364 397 Q HA 0.043 4.383 4.340 -0.000 0.000 0.207 397 Q C 1.801 177.973 176.000 0.286 0.000 0.970 397 Q CA 1.434 57.369 55.803 0.221 0.000 0.888 397 Q CB 0.052 28.891 28.738 0.169 0.000 0.951 397 Q HN 0.445 nan 8.270 nan 0.000 0.469 398 R N 0.667 121.242 120.500 0.126 0.000 2.515 398 R HA 0.414 4.754 4.340 -0.000 0.000 0.294 398 R C -0.086 176.245 176.300 0.052 0.000 1.021 398 R CA 0.337 56.498 56.100 0.102 0.000 1.081 398 R CB 0.381 30.644 30.300 -0.062 0.000 1.263 398 R HN 0.301 nan 8.270 nan 0.000 0.557 399 A N 0.387 123.251 122.820 0.073 0.000 2.313 399 A HA 0.100 4.420 4.320 -0.000 0.000 0.261 399 A C 0.255 177.884 177.584 0.075 0.000 1.090 399 A CA -0.419 51.639 52.037 0.036 0.000 0.807 399 A CB 0.428 19.463 19.000 0.058 0.000 1.055 399 A HN 0.446 nan 8.150 nan 0.000 0.492 400 C N 1.912 121.270 119.300 0.096 0.000 2.601 400 C HA 0.072 4.532 4.460 -0.000 0.000 0.405 400 C C 1.777 176.735 174.990 -0.054 0.000 1.441 400 C CA 0.332 59.403 59.018 0.088 0.000 1.555 400 C CB -2.071 25.817 27.740 0.247 0.000 2.450 400 C HN 0.758 nan 8.230 nan 0.000 0.614 401 I N 4.601 125.083 120.570 -0.147 0.000 2.546 401 I HA 0.080 4.250 4.170 -0.000 0.000 0.255 401 I C 1.981 177.753 176.117 -0.576 0.000 1.163 401 I CA 1.590 62.678 61.300 -0.354 0.000 1.457 401 I CB -0.057 37.661 38.000 -0.471 0.000 1.092 401 I HN 0.883 nan 8.210 nan 0.000 0.434 402 G N 0.069 108.572 108.800 -0.495 0.000 3.314 402 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.238 402 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.238 402 G C 1.151 176.009 174.900 -0.071 0.000 1.184 402 G CA -0.175 44.733 45.100 -0.320 0.000 0.806 402 G HN 0.434 nan 8.290 nan 0.000 0.536 403 Q N -0.140 119.516 119.800 -0.240 0.000 2.014 403 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 403 Q C 2.408 178.253 176.000 -0.259 0.000 0.993 403 Q CA 1.932 57.380 55.803 -0.590 0.000 0.850 403 Q CB 0.008 28.247 28.738 -0.831 0.000 0.916 403 Q HN 0.393 nan 8.270 nan 0.000 0.417 404 Q N -0.348 119.423 119.800 -0.049 0.000 2.124 404 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 404 Q C 1.619 177.755 176.000 0.227 0.000 0.977 404 Q CA 1.563 57.422 55.803 0.093 0.000 0.850 404 Q CB -0.436 28.382 28.738 0.134 0.000 0.901 404 Q HN 0.441 nan 8.270 nan 0.000 0.429 405 F N 0.486 120.524 119.950 0.147 0.000 2.051 405 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 405 F C 2.033 177.941 175.800 0.180 0.000 1.122 405 F CA 1.532 59.651 58.000 0.198 0.000 1.201 405 F CB -0.735 38.393 39.000 0.213 0.000 0.978 405 F HN 0.074 nan 8.300 nan 0.000 0.472 406 A N 0.347 123.469 122.820 0.503 0.000 1.873 406 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 406 A C 2.090 179.835 177.584 0.269 0.000 1.193 406 A CA 1.999 54.271 52.037 0.391 0.000 0.629 406 A CB -1.257 17.966 19.000 0.372 0.000 0.826 406 A HN 0.421 nan 8.150 nan 0.000 0.447 407 L N -1.082 120.275 121.223 0.223 0.000 2.093 407 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 407 L C 2.277 179.225 176.870 0.131 0.000 1.085 407 L CA 2.333 57.282 54.840 0.180 0.000 0.755 407 L CB -1.517 40.629 42.059 0.144 0.000 0.904 407 L HN 0.681 nan 8.230 nan 0.000 0.435 408 H N -0.537 118.563 119.070 0.050 0.000 2.357 408 H HA -0.166 4.390 4.556 -0.000 0.000 0.301 408 H C 2.246 177.576 175.328 0.003 0.000 1.082 408 H CA 1.899 57.952 56.048 0.007 0.000 1.342 408 H CB 0.328 30.090 29.762 0.001 0.000 1.389 408 H HN 0.426 nan 8.280 nan 0.000 0.511 409 E N 0.188 120.414 120.200 0.044 0.000 2.038 409 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 409 E C 2.298 178.916 176.600 0.029 0.000 1.000 409 E CA 1.498 57.900 56.400 0.005 0.000 0.803 409 E CB -0.442 29.269 29.700 0.019 0.000 0.750 409 E HN 0.497 nan 8.360 nan 0.000 0.448 410 A N 0.078 122.946 122.820 0.080 0.000 1.908 410 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 410 A C 2.491 180.108 177.584 0.055 0.000 1.181 410 A CA 2.261 54.355 52.037 0.093 0.000 0.627 410 A CB -1.221 17.863 19.000 0.140 0.000 0.818 410 A HN 0.435 nan 8.150 nan 0.000 0.445 411 T N 0.127 114.686 114.554 0.009 0.000 2.746 411 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 411 T C 1.860 176.533 174.700 -0.045 0.000 1.039 411 T CA 1.254 63.340 62.100 -0.024 0.000 1.142 411 T CB -0.389 68.431 68.868 -0.079 0.000 0.866 411 T HN 0.387 nan 8.240 nan 0.000 0.444 412 L N 1.030 122.189 121.223 -0.107 0.000 1.970 412 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 412 L C 2.507 179.382 176.870 0.008 0.000 1.071 412 L CA 1.526 56.323 54.840 -0.071 0.000 0.751 412 L CB -0.413 41.593 42.059 -0.089 0.000 0.889 412 L HN 0.111 nan 8.230 nan 0.000 0.432 413 V N -0.142 119.784 119.914 0.020 0.000 2.295 413 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 413 V C 2.385 178.536 176.094 0.095 0.000 1.049 413 V CA 1.772 64.099 62.300 0.046 0.000 1.024 413 V CB -0.507 31.338 31.823 0.037 0.000 0.648 413 V HN 0.427 nan 8.190 nan 0.000 0.447 414 L N 1.058 122.341 121.223 0.099 0.000 2.141 414 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 414 L C 2.273 179.236 176.870 0.155 0.000 1.094 414 L CA 2.150 57.071 54.840 0.134 0.000 0.763 414 L CB -1.046 41.086 42.059 0.122 0.000 0.908 414 L HN 0.284 nan 8.230 nan 0.000 0.437 415 G N -1.002 107.868 108.800 0.117 0.000 2.404 415 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 415 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 415 G C 1.544 176.534 174.900 0.150 0.000 1.174 415 G CA 0.866 46.035 45.100 0.115 0.000 0.780 415 G HN 0.354 nan 8.290 nan 0.000 0.537 416 M N -0.279 119.417 119.600 0.159 0.000 2.159 416 M HA 0.028 4.508 4.480 -0.000 0.000 0.263 416 M C 2.708 179.230 176.300 0.370 0.000 1.063 416 M CA 1.293 56.733 55.300 0.233 0.000 1.110 416 M CB -0.311 32.395 32.600 0.175 0.000 1.374 416 M HN 0.208 nan 8.290 nan 0.000 0.411 417 M N 0.049 119.882 119.600 0.389 0.000 2.117 417 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 417 M C 2.005 178.732 176.300 0.712 0.000 1.065 417 M CA 1.574 57.273 55.300 0.665 0.000 1.114 417 M CB -0.273 32.682 32.600 0.591 0.000 1.361 417 M HN 0.247 nan 8.290 nan 0.000 0.408 418 L N -0.433 121.072 121.223 0.470 0.000 2.141 418 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 418 L C 2.482 179.480 176.870 0.213 0.000 1.094 418 L CA 1.048 56.121 54.840 0.389 0.000 0.763 418 L CB -0.680 41.541 42.059 0.269 0.000 0.908 418 L HN 0.329 nan 8.230 nan 0.000 0.437 419 K N -0.170 120.300 120.400 0.116 0.000 2.103 419 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 419 K C 1.854 178.292 176.600 -0.270 0.000 1.052 419 K CA 1.409 57.641 56.287 -0.093 0.000 0.945 419 K CB 0.030 32.420 32.500 -0.183 0.000 0.722 419 K HN 0.360 nan 8.250 nan 0.000 0.443 420 H N -1.719 117.265 119.070 -0.143 0.000 2.520 420 H HA 0.184 4.740 4.556 -0.000 0.000 0.279 420 H C -0.353 174.470 175.328 -0.842 0.000 0.990 420 H CA 0.476 56.197 56.048 -0.545 0.000 1.288 420 H CB 0.368 29.632 29.762 -0.830 0.000 1.446 420 H HN -0.015 nan 8.280 nan 0.000 0.538 421 F N -0.159 119.809 119.950 0.031 0.000 2.603 421 F HA 0.343 4.869 4.527 -0.000 0.000 0.317 421 F C -0.421 175.156 175.800 -0.372 0.000 1.066 421 F CA -1.321 56.512 58.000 -0.279 0.000 0.941 421 F CB 1.591 40.203 39.000 -0.647 0.000 1.291 421 F HN -0.167 nan 8.300 nan 0.000 0.472 422 D N 0.873 121.142 120.400 -0.220 0.000 2.248 422 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 422 D C -1.158 174.953 176.300 -0.314 0.000 1.027 422 D CA -0.067 53.869 54.000 -0.106 0.000 0.853 422 D CB 1.946 42.728 40.800 -0.029 0.000 1.243 422 D HN 0.156 nan 8.370 nan 0.000 0.462 423 F N 0.515 120.521 119.950 0.094 0.000 2.538 423 F HA 0.344 4.871 4.527 -0.000 0.000 0.325 423 F C 0.619 176.442 175.800 0.038 0.000 1.066 423 F CA -0.819 57.204 58.000 0.039 0.000 0.946 423 F CB 2.013 41.041 39.000 0.046 0.000 1.199 423 F HN 0.079 nan 8.300 nan 0.000 0.473 424 E N 1.422 121.743 120.200 0.201 0.000 2.260 424 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 424 E C -1.680 175.039 176.600 0.199 0.000 0.887 424 E CA -0.649 55.844 56.400 0.155 0.000 0.777 424 E CB 1.401 31.154 29.700 0.088 0.000 1.205 424 E HN 0.607 nan 8.360 nan 0.000 0.414 425 D N 3.755 124.270 120.400 0.191 0.000 2.600 425 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 425 D C 1.158 177.548 176.300 0.151 0.000 1.119 425 D CA 0.004 54.124 54.000 0.200 0.000 1.051 425 D CB 0.012 40.916 40.800 0.172 0.000 1.106 425 D HN 0.544 nan 8.370 nan 0.000 0.491 426 H N 0.868 119.956 119.070 0.030 0.000 2.560 426 H HA -0.068 4.488 4.556 -0.000 0.000 0.283 426 H C 0.720 176.051 175.328 0.005 0.000 1.028 426 H CA 1.421 57.473 56.048 0.008 0.000 1.221 426 H CB -0.502 29.248 29.762 -0.019 0.000 1.363 426 H HN 0.310 nan 8.280 nan 0.000 0.594 427 T N -3.549 110.739 114.554 -0.443 0.000 3.040 427 T HA 0.104 4.454 4.350 -0.000 0.000 0.266 427 T C 0.348 174.995 174.700 -0.089 0.000 1.005 427 T CA -0.051 61.861 62.100 -0.312 0.000 0.906 427 T CB -0.519 68.107 68.868 -0.404 0.000 1.082 427 T HN 0.349 nan 8.240 nan 0.000 0.531 428 N N 1.131 119.822 118.700 -0.015 0.000 2.696 428 N HA -0.219 4.521 4.740 -0.000 0.000 0.256 428 N C -0.544 175.007 175.510 0.069 0.000 1.031 428 N CA 0.092 53.164 53.050 0.037 0.000 0.730 428 N CB -1.830 36.661 38.487 0.007 0.000 0.894 428 N HN 0.659 nan 8.380 nan 0.000 0.544 429 Y N 0.922 121.232 120.300 0.017 0.000 2.904 429 Y HA -0.027 4.523 4.550 -0.000 0.000 0.336 429 Y C 0.451 176.378 175.900 0.044 0.000 1.263 429 Y CA 0.406 58.536 58.100 0.050 0.000 1.547 429 Y CB 0.430 39.003 38.460 0.189 0.000 1.272 429 Y HN 0.231 nan 8.280 nan 0.000 0.596 430 E N 6.652 126.429 120.200 -0.706 0.000 2.092 430 E HA 0.188 4.538 4.350 -0.000 0.000 0.271 430 E C -1.038 174.889 176.600 -1.122 0.000 0.919 430 E CA -1.151 54.869 56.400 -0.634 0.000 0.760 430 E CB 1.101 30.607 29.700 -0.323 0.000 1.106 430 E HN 0.556 nan 8.360 nan 0.000 0.408 431 L N 3.714 124.394 121.223 -0.905 0.000 2.640 431 L HA -0.063 4.277 4.340 -0.000 0.000 0.280 431 L C -0.467 176.091 176.870 -0.519 0.000 1.229 431 L CA 1.077 55.420 54.840 -0.828 0.000 0.919 431 L CB 0.079 41.763 42.059 -0.625 0.000 1.168 431 L HN 0.451 nan 8.230 nan 0.000 0.496 432 D N 5.415 125.596 120.400 -0.364 0.000 2.402 432 D HA 0.280 4.920 4.640 -0.000 0.000 0.252 432 D C -0.750 175.437 176.300 -0.189 0.000 1.294 432 D CA -0.244 53.630 54.000 -0.210 0.000 0.948 432 D CB 0.432 41.166 40.800 -0.108 0.000 1.202 432 D HN 0.444 nan 8.370 nan 0.000 0.561 433 I N 3.289 123.714 120.570 -0.242 0.000 2.322 433 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 433 I C 0.843 176.876 176.117 -0.141 0.000 1.060 433 I CA -0.452 60.709 61.300 -0.232 0.000 1.309 433 I CB 0.799 38.572 38.000 -0.379 0.000 1.415 433 I HN 0.072 nan 8.210 nan 0.000 0.492 434 K N 7.063 127.401 120.400 -0.103 0.000 2.174 434 K HA 0.361 4.681 4.320 -0.000 0.000 0.275 434 K C -0.560 176.019 176.600 -0.036 0.000 1.015 434 K CA -0.430 55.820 56.287 -0.063 0.000 0.933 434 K CB 0.918 33.386 32.500 -0.055 0.000 1.025 434 K HN 0.552 nan 8.250 nan 0.000 0.463 435 E N 2.175 122.364 120.200 -0.019 0.000 2.199 435 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 435 E C -0.410 176.201 176.600 0.019 0.000 0.899 435 E CA -0.605 55.799 56.400 0.007 0.000 0.772 435 E CB 2.083 31.788 29.700 0.009 0.000 1.155 435 E HN 0.854 nan 8.360 nan 0.000 0.408 436 T N -1.353 113.222 114.554 0.036 0.000 2.605 436 T HA 0.236 4.586 4.350 -0.000 0.000 0.216 436 T C 1.063 175.807 174.700 0.073 0.000 0.812 436 T CA -0.720 61.411 62.100 0.051 0.000 1.352 436 T CB -0.151 68.746 68.868 0.048 0.000 1.694 436 T HN 0.296 nan 8.240 nan 0.000 0.440 437 L N 1.881 123.161 121.223 0.094 0.000 2.201 437 L HA 0.156 4.496 4.340 -0.000 0.000 0.212 437 L C 1.383 178.317 176.870 0.107 0.000 1.105 437 L CA 1.426 56.339 54.840 0.121 0.000 0.775 437 L CB -0.544 41.611 42.059 0.160 0.000 0.913 437 L HN 0.882 nan 8.230 nan 0.000 0.440 438 T N -3.201 111.399 114.554 0.077 0.000 2.883 438 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 438 T C -0.498 174.247 174.700 0.075 0.000 1.041 438 T CA -0.770 61.375 62.100 0.074 0.000 1.007 438 T CB 2.034 70.924 68.868 0.037 0.000 1.220 438 T HN -0.122 nan 8.240 nan 0.000 0.552 439 L N 0.970 122.264 121.223 0.119 0.000 2.334 439 L HA 0.763 5.103 4.340 -0.000 0.000 0.273 439 L C -0.311 176.659 176.870 0.168 0.000 1.013 439 L CA -1.010 53.922 54.840 0.153 0.000 0.816 439 L CB 1.835 44.033 42.059 0.233 0.000 1.278 439 L HN 0.938 nan 8.230 nan 0.000 0.431 440 K N 1.996 122.404 120.400 0.014 0.000 2.578 440 K HA 0.438 4.758 4.320 -0.000 0.000 0.269 440 K C -3.043 173.312 176.600 -0.407 0.000 0.941 440 K CA -1.554 54.567 56.287 -0.277 0.000 0.847 440 K CB 2.583 34.972 32.500 -0.184 0.000 1.397 440 K HN 0.125 nan 8.250 nan 0.000 0.422 441 P HA 0.047 nan 4.420 nan 0.000 0.268 441 P C -0.798 176.371 177.300 -0.219 0.000 1.541 441 P CA 0.105 62.902 63.100 -0.505 0.000 1.093 441 P CB 0.510 31.736 31.700 -0.789 0.000 1.551 442 E N 2.605 122.738 120.200 -0.112 0.000 2.415 442 E HA 0.213 4.563 4.350 -0.000 0.000 0.263 442 E C 1.108 177.732 176.600 0.040 0.000 0.995 442 E CA 0.491 56.864 56.400 -0.046 0.000 0.915 442 E CB -0.252 29.427 29.700 -0.036 0.000 0.951 442 E HN 0.698 nan 8.360 nan 0.000 0.449 443 G N 4.155 112.943 108.800 -0.021 0.000 2.143 443 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 443 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 443 G C -0.162 174.597 174.900 -0.235 0.000 0.981 443 G CA 0.032 45.123 45.100 -0.015 0.000 0.665 443 G HN 0.536 nan 8.290 nan 0.000 0.528 444 F N 2.409 121.947 119.950 -0.687 0.000 2.502 444 F HA 0.516 5.043 4.527 -0.000 0.000 0.371 444 F C 0.549 176.060 175.800 -0.482 0.000 1.083 444 F CA -0.963 56.406 58.000 -1.051 0.000 1.174 444 F CB 0.746 39.223 39.000 -0.871 0.000 1.096 444 F HN 0.547 nan 8.300 nan 0.000 0.545 445 V N 6.457 126.021 119.914 -0.583 0.000 2.656 445 V HA 0.871 4.991 4.120 -0.000 0.000 0.307 445 V C -0.677 175.203 176.094 -0.357 0.000 1.051 445 V CA -0.666 61.372 62.300 -0.437 0.000 0.893 445 V CB 0.826 32.519 31.823 -0.217 0.000 0.999 445 V HN 0.763 nan 8.190 nan 0.000 0.426 446 V N 1.030 120.751 119.914 -0.323 0.000 3.145 446 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 446 V C -0.648 175.328 176.094 -0.197 0.000 1.238 446 V CA -1.081 61.136 62.300 -0.138 0.000 1.066 446 V CB 2.065 33.750 31.823 -0.229 0.000 1.144 446 V HN 1.028 nan 8.190 nan 0.000 0.465 447 K N 0.309 120.593 120.400 -0.193 0.000 2.443 447 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 447 K C -0.805 175.647 176.600 -0.246 0.000 0.933 447 K CA 0.126 56.211 56.287 -0.337 0.000 0.792 447 K CB 1.918 34.176 32.500 -0.404 0.000 1.185 447 K HN 1.340 nan 8.250 nan 0.000 0.425 448 A N 3.309 125.905 122.820 -0.373 0.000 2.337 448 A HA 0.696 5.016 4.320 -0.000 0.000 0.329 448 A C -1.269 176.178 177.584 -0.229 0.000 1.146 448 A CA -0.743 51.018 52.037 -0.460 0.000 0.800 448 A CB 0.845 19.358 19.000 -0.811 0.000 1.220 448 A HN 0.574 nan 8.150 nan 0.000 0.472 449 K N 1.241 121.558 120.400 -0.139 0.000 2.394 449 K HA 0.444 4.764 4.320 -0.000 0.000 0.260 449 K C -0.089 176.547 176.600 0.061 0.000 0.967 449 K CA -0.135 56.133 56.287 -0.031 0.000 0.855 449 K CB 1.776 34.248 32.500 -0.047 0.000 1.101 449 K HN 0.580 nan 8.250 nan 0.000 0.433 450 S N 1.999 117.770 115.700 0.118 0.000 2.549 450 S HA 0.051 4.521 4.470 -0.000 0.000 0.283 450 S C 0.393 174.950 174.600 -0.072 0.000 1.320 450 S CA -0.141 58.075 58.200 0.028 0.000 1.058 450 S CB 0.334 63.563 63.200 0.049 0.000 0.882 450 S HN 0.531 nan 8.310 nan 0.000 0.498 451 K N 2.528 122.831 120.400 -0.162 0.000 2.417 451 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 451 K C 0.036 176.575 176.600 -0.102 0.000 1.023 451 K CA -0.187 56.027 56.287 -0.122 0.000 1.122 451 K CB 0.109 32.519 32.500 -0.150 0.000 0.850 451 K HN 0.530 nan 8.250 nan 0.000 0.521 452 K N 0.562 120.907 120.400 -0.091 0.000 3.020 452 K HA -0.188 4.132 4.320 -0.000 0.000 0.266 452 K C -0.273 176.301 176.600 -0.042 0.000 1.067 452 K CA 0.751 57.006 56.287 -0.053 0.000 0.780 452 K CB -1.871 30.607 32.500 -0.037 0.000 1.220 452 K HN 0.221 nan 8.250 nan 0.000 0.483 453 I N 2.775 123.316 120.570 -0.048 0.000 2.347 453 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 453 I C -1.136 175.029 176.117 0.080 0.000 1.090 453 I CA -2.317 58.954 61.300 -0.048 0.000 1.314 453 I CB -0.368 37.475 38.000 -0.261 0.000 1.423 453 I HN -0.079 nan 8.210 nan 0.000 0.503 454 P HA 0.329 nan 4.420 nan 0.000 0.270 454 P C -0.834 176.517 177.300 0.084 0.000 1.223 454 P CA -0.116 63.010 63.100 0.042 0.000 0.785 454 P CB 1.312 33.019 31.700 0.012 0.000 0.923 455 L N 0.000 121.247 121.223 0.039 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 455 L CA 0.000 54.859 54.840 0.032 0.000 0.813 455 L CB 0.000 42.067 42.059 0.014 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502