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 1th3_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.532 175.510 0.037 0.000 1.280 3 N CA 0.000 53.068 53.050 0.031 0.000 0.885 3 N CB 0.000 38.515 38.487 0.046 0.000 1.341 4 R N 0.051 120.575 120.500 0.041 0.000 2.603 4 R HA 0.389 4.727 4.340 -0.002 0.000 0.225 4 R C 0.115 176.451 176.300 0.059 0.000 1.300 4 R CA -0.777 55.346 56.100 0.039 0.000 1.075 4 R CB 0.145 30.460 30.300 0.025 0.000 1.663 4 R HN 0.511 nan 8.270 nan 0.000 0.546 5 D N 0.474 120.902 120.400 0.047 0.000 2.449 5 D HA -0.032 4.607 4.640 -0.002 0.000 0.236 5 D C -1.712 174.648 176.300 0.100 0.000 1.149 5 D CA -1.181 52.855 54.000 0.060 0.000 0.878 5 D CB 0.307 41.128 40.800 0.034 0.000 1.198 5 D HN 0.148 nan 8.370 nan 0.000 0.446 6 P HA -0.173 nan 4.420 nan 0.000 0.218 6 P C 1.101 178.539 177.300 0.231 0.000 1.146 6 P CA 2.248 65.469 63.100 0.203 0.000 0.820 6 P CB 0.063 31.882 31.700 0.198 0.000 0.778 7 A N -1.288 121.589 122.820 0.095 0.000 1.930 7 A HA -0.068 4.250 4.320 -0.002 0.000 0.215 7 A C 2.361 179.872 177.584 -0.123 0.000 1.176 7 A CA 1.512 53.417 52.037 -0.219 0.000 0.632 7 A CB -1.252 17.525 19.000 -0.372 0.000 0.819 7 A HN 0.081 nan 8.150 nan 0.000 0.445 8 S N 0.393 116.073 115.700 -0.033 0.000 2.383 8 S HA -0.121 4.347 4.470 -0.002 0.000 0.229 8 S C 0.965 175.571 174.600 0.010 0.000 1.030 8 S CA 1.350 59.538 58.200 -0.019 0.000 1.002 8 S CB -0.295 62.905 63.200 -0.001 0.000 0.829 8 S HN 0.568 nan 8.310 nan 0.000 0.467 9 D N 1.064 121.508 120.400 0.074 0.000 2.325 9 D HA 0.033 4.671 4.640 -0.002 0.000 0.234 9 D C 1.703 178.097 176.300 0.156 0.000 1.122 9 D CA -0.018 54.021 54.000 0.065 0.000 0.850 9 D CB -0.088 40.728 40.800 0.027 0.000 0.921 9 D HN 0.298 nan 8.370 nan 0.000 0.513 10 Q N 0.769 120.654 119.800 0.141 0.000 2.047 10 Q HA -0.220 4.119 4.340 -0.002 0.000 0.211 10 Q C 1.854 177.976 176.000 0.202 0.000 1.005 10 Q CA 1.504 57.413 55.803 0.177 0.000 0.866 10 Q CB -0.091 28.673 28.738 0.044 0.000 0.938 10 Q HN 0.374 nan 8.270 nan 0.000 0.414 11 M N -0.047 119.615 119.600 0.103 0.000 2.229 11 M HA -0.136 4.343 4.480 -0.002 0.000 0.264 11 M C 2.284 178.682 176.300 0.163 0.000 1.063 11 M CA 1.434 56.798 55.300 0.107 0.000 1.114 11 M CB -0.348 32.253 32.600 0.003 0.000 1.387 11 M HN 0.121 nan 8.290 nan 0.000 0.420 12 K N 0.343 120.773 120.400 0.051 0.000 2.009 12 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 12 K C 1.826 178.404 176.600 -0.037 0.000 1.049 12 K CA 1.538 57.793 56.287 -0.054 0.000 0.929 12 K CB -0.148 32.219 32.500 -0.222 0.000 0.714 12 K HN 0.385 nan 8.250 nan 0.000 0.440 13 H N -1.644 117.515 119.070 0.148 0.000 2.521 13 H HA -0.123 4.432 4.556 -0.002 0.000 0.286 13 H C 1.603 177.027 175.328 0.160 0.000 1.034 13 H CA 1.260 57.388 56.048 0.132 0.000 1.278 13 H CB -0.123 29.719 29.762 0.132 0.000 1.386 13 H HN 0.487 nan 8.280 nan 0.000 0.567 14 W N 2.394 123.773 121.300 0.131 0.000 2.441 14 W HA -0.104 4.554 4.660 -0.002 0.000 0.302 14 W C 2.719 179.271 176.519 0.055 0.000 1.191 14 W CA 1.460 58.860 57.345 0.090 0.000 1.327 14 W CB 0.104 29.609 29.460 0.074 0.000 1.128 14 W HN -0.008 nan 8.180 nan 0.000 0.522 15 K N 0.742 121.407 120.400 0.442 0.000 2.020 15 K HA -0.271 4.047 4.320 -0.002 0.000 0.212 15 K C 1.838 178.466 176.600 0.047 0.000 1.050 15 K CA 2.444 58.893 56.287 0.270 0.000 0.929 15 K CB -0.537 32.085 32.500 0.204 0.000 0.714 15 K HN 0.163 nan 8.250 nan 0.000 0.443 16 E N 0.293 120.524 120.200 0.051 0.000 2.070 16 E HA -0.285 4.063 4.350 -0.002 0.000 0.197 16 E C 2.246 178.825 176.600 -0.035 0.000 1.004 16 E CA 1.627 58.037 56.400 0.017 0.000 0.805 16 E CB -0.094 29.637 29.700 0.053 0.000 0.744 16 E HN 0.409 nan 8.360 nan 0.000 0.451 17 Q N 0.738 120.499 119.800 -0.065 0.000 2.082 17 Q HA -0.240 4.099 4.340 -0.002 0.000 0.211 17 Q C 0.514 176.387 176.000 -0.213 0.000 1.002 17 Q CA 1.824 57.537 55.803 -0.150 0.000 0.868 17 Q CB -0.115 28.466 28.738 -0.262 0.000 0.931 17 Q HN 0.174 nan 8.270 nan 0.000 0.414 18 R N -0.400 119.905 120.500 -0.325 0.000 3.235 18 R HA 0.461 4.800 4.340 -0.002 0.000 0.232 18 R C 0.673 176.883 176.300 -0.150 0.000 1.475 18 R CA 0.429 56.365 56.100 -0.273 0.000 1.405 18 R CB 0.338 30.392 30.300 -0.410 0.000 1.266 18 R HN 0.109 nan 8.270 nan 0.000 0.650 19 A N 1.474 124.235 122.820 -0.097 0.000 2.255 19 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 19 A C 1.545 179.104 177.584 -0.041 0.000 1.175 19 A CA 1.816 53.821 52.037 -0.053 0.000 0.682 19 A CB -0.230 18.746 19.000 -0.039 0.000 0.784 19 A HN 0.960 nan 8.150 nan 0.000 0.482 20 A N -2.931 119.866 122.820 -0.038 0.000 3.507 20 A HA 0.155 4.474 4.320 -0.002 0.000 0.159 20 A C 0.480 178.049 177.584 -0.026 0.000 1.313 20 A CA 0.446 52.467 52.037 -0.028 0.000 1.300 20 A CB -0.511 18.467 19.000 -0.036 0.000 1.020 20 A HN 0.327 nan 8.150 nan 0.000 0.470 21 Q N 0.911 120.686 119.800 -0.041 0.000 2.485 21 Q HA 0.096 4.434 4.340 -0.002 0.000 0.348 21 Q C -0.681 175.306 176.000 -0.022 0.000 1.097 21 Q CA 0.666 56.445 55.803 -0.041 0.000 1.079 21 Q CB 0.305 29.001 28.738 -0.071 0.000 1.108 21 Q HN 0.294 nan 8.270 nan 0.000 0.400 22 K N 4.578 124.974 120.400 -0.008 0.000 2.174 22 K HA 0.329 4.648 4.320 -0.002 0.000 0.275 22 K C -2.361 174.254 176.600 0.026 0.000 1.015 22 K CA -1.698 54.595 56.287 0.010 0.000 0.933 22 K CB 0.715 33.221 32.500 0.009 0.000 1.025 22 K HN 0.421 nan 8.250 nan 0.000 0.463 23 P HA -0.035 nan 4.420 nan 0.000 0.264 23 P C -0.607 176.729 177.300 0.059 0.000 1.183 23 P CA 0.193 63.338 63.100 0.075 0.000 0.763 23 P CB 0.422 32.167 31.700 0.074 0.000 0.807 24 D N 0.751 121.196 120.400 0.075 0.000 2.361 24 D HA 0.072 4.711 4.640 -0.002 0.000 0.239 24 D C 0.057 176.382 176.300 0.041 0.000 1.200 24 D CA -0.000 54.032 54.000 0.054 0.000 0.915 24 D CB 0.687 41.526 40.800 0.066 0.000 1.170 24 D HN 0.002 nan 8.370 nan 0.000 0.444 25 V N 1.831 121.762 119.914 0.029 0.000 2.546 25 V HA 0.029 4.148 4.120 -0.002 0.000 0.284 25 V C 0.398 176.502 176.094 0.017 0.000 1.050 25 V CA -0.809 61.503 62.300 0.021 0.000 0.981 25 V CB 1.339 33.171 31.823 0.015 0.000 0.990 25 V HN 0.298 nan 8.190 nan 0.000 0.474 26 L N 6.393 127.624 121.223 0.014 0.000 2.477 26 L HA 0.431 4.770 4.340 -0.002 0.000 0.272 26 L C 0.475 177.347 176.870 0.003 0.000 1.157 26 L CA 0.870 55.714 54.840 0.006 0.000 0.889 26 L CB 0.319 42.380 42.059 0.004 0.000 1.158 26 L HN 1.023 nan 8.230 nan 0.000 0.473 27 T N 0.877 115.430 114.554 -0.002 0.000 2.888 27 T HA 0.735 5.084 4.350 -0.002 0.000 0.288 27 T C 0.362 175.057 174.700 -0.009 0.000 1.063 27 T CA -0.065 62.034 62.100 -0.002 0.000 1.010 27 T CB 1.188 70.055 68.868 -0.001 0.000 1.214 27 T HN 0.754 nan 8.240 nan 0.000 0.533 28 T N -1.572 112.979 114.554 -0.005 0.000 2.753 28 T HA 0.453 4.802 4.350 -0.002 0.000 0.309 28 T C 1.801 176.492 174.700 -0.015 0.000 1.043 28 T CA 0.032 62.127 62.100 -0.009 0.000 0.964 28 T CB -0.343 68.525 68.868 -0.000 0.000 1.206 28 T HN 0.956 nan 8.240 nan 0.000 0.528 29 G N -0.669 108.124 108.800 -0.012 0.000 2.448 29 G HA2 0.155 4.114 3.960 -0.002 0.000 0.218 29 G HA3 0.155 4.114 3.960 -0.002 0.000 0.218 29 G C 1.424 176.324 174.900 0.000 0.000 1.135 29 G CA 0.344 45.438 45.100 -0.009 0.000 0.784 29 G HN 0.989 nan 8.290 nan 0.000 0.543 30 G N -0.574 108.228 108.800 0.003 0.000 2.920 30 G HA2 0.365 4.323 3.960 -0.002 0.000 0.208 30 G HA3 0.365 4.323 3.960 -0.002 0.000 0.208 30 G C 1.234 176.136 174.900 0.003 0.000 1.159 30 G CA 0.508 45.611 45.100 0.005 0.000 0.784 30 G HN 1.363 nan 8.290 nan 0.000 0.535 31 G N -0.409 108.391 108.800 0.001 0.000 2.175 31 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.244 31 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.244 31 G C 0.112 175.014 174.900 0.003 0.000 0.982 31 G CA -0.068 45.033 45.100 0.002 0.000 0.641 31 G HN 0.590 nan 8.290 nan 0.000 0.527 32 N N 2.312 121.015 118.700 0.004 0.000 2.470 32 N HA 0.447 5.185 4.740 -0.002 0.000 0.268 32 N C -2.650 172.863 175.510 0.006 0.000 1.136 32 N CA -1.296 51.758 53.050 0.005 0.000 0.961 32 N CB 1.077 39.568 38.487 0.007 0.000 1.067 32 N HN 0.122 nan 8.380 nan 0.000 0.468 33 P HA 0.015 nan 4.420 nan 0.000 0.268 33 P C -0.614 176.691 177.300 0.008 0.000 1.205 33 P CA -0.118 62.986 63.100 0.007 0.000 0.771 33 P CB 0.748 32.452 31.700 0.007 0.000 0.858 34 V N 3.348 123.267 119.914 0.009 0.000 2.439 34 V HA 0.324 4.443 4.120 -0.002 0.000 0.282 34 V C 1.557 177.657 176.094 0.010 0.000 1.039 34 V CA 0.544 62.850 62.300 0.011 0.000 0.913 34 V CB 0.922 32.751 31.823 0.011 0.000 0.983 34 V HN 0.803 nan 8.190 nan 0.000 0.460 35 G N 3.269 112.075 108.800 0.011 0.000 2.456 35 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.213 35 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.213 35 G C 0.219 175.124 174.900 0.008 0.000 1.215 35 G CA 0.675 45.780 45.100 0.009 0.000 0.805 35 G HN 0.697 nan 8.290 nan 0.000 0.537 36 D N -1.087 119.319 120.400 0.009 0.000 2.389 36 D HA 0.278 4.917 4.640 -0.002 0.000 0.256 36 D C 0.741 177.046 176.300 0.010 0.000 1.239 36 D CA -0.524 53.480 54.000 0.006 0.000 0.925 36 D CB 1.005 41.806 40.800 0.002 0.000 1.145 36 D HN -0.052 nan 8.370 nan 0.000 0.542 37 K N 2.706 123.111 120.400 0.009 0.000 2.487 37 K HA 0.130 4.449 4.320 -0.002 0.000 0.192 37 K C 0.879 177.485 176.600 0.009 0.000 1.027 37 K CA 0.318 56.614 56.287 0.014 0.000 1.054 37 K CB 0.299 32.804 32.500 0.008 0.000 0.824 37 K HN 0.573 nan 8.250 nan 0.000 0.510 38 L N -0.233 120.989 121.223 -0.001 0.000 2.638 38 L HA 0.141 4.480 4.340 -0.002 0.000 0.232 38 L C 0.034 176.892 176.870 -0.020 0.000 1.099 38 L CA -0.013 54.821 54.840 -0.011 0.000 0.883 38 L CB 0.219 42.269 42.059 -0.014 0.000 1.136 38 L HN -0.061 nan 8.230 nan 0.000 0.492 39 N N 0.119 118.808 118.700 -0.018 0.000 2.399 39 N HA 0.278 5.016 4.740 -0.002 0.000 0.284 39 N C -0.713 174.774 175.510 -0.039 0.000 1.025 39 N CA -0.134 52.896 53.050 -0.033 0.000 0.885 39 N CB 2.101 40.571 38.487 -0.028 0.000 1.339 39 N HN -0.110 nan 8.380 nan 0.000 0.487 40 S N 1.152 116.805 115.700 -0.077 0.000 2.589 40 S HA 0.133 4.602 4.470 -0.002 0.000 0.265 40 S C 0.484 175.043 174.600 -0.069 0.000 1.342 40 S CA -0.422 57.715 58.200 -0.104 0.000 1.005 40 S CB 0.748 63.809 63.200 -0.233 0.000 0.909 40 S HN 0.432 nan 8.310 nan 0.000 0.555 41 L N 2.950 124.140 121.223 -0.054 0.000 2.302 41 L HA 0.324 4.663 4.340 -0.002 0.000 0.285 41 L C 0.138 176.982 176.870 -0.042 0.000 1.090 41 L CA 0.141 54.962 54.840 -0.031 0.000 0.866 41 L CB -0.291 41.766 42.059 -0.003 0.000 1.244 41 L HN 0.817 nan 8.230 nan 0.000 0.435 42 T N 0.036 114.563 114.554 -0.044 0.000 2.918 42 T HA 0.256 4.604 4.350 -0.002 0.000 0.286 42 T C 1.100 175.784 174.700 -0.027 0.000 1.026 42 T CA -0.258 61.816 62.100 -0.042 0.000 1.031 42 T CB 1.763 70.599 68.868 -0.053 0.000 1.046 42 T HN 0.232 nan 8.240 nan 0.000 0.479 43 V N 1.131 121.031 119.914 -0.023 0.000 1.619 43 V HA -0.210 3.909 4.120 -0.002 0.000 0.029 43 V C 1.067 177.151 176.094 -0.017 0.000 0.465 43 V CA 3.083 65.372 62.300 -0.018 0.000 1.497 43 V CB -1.240 30.576 31.823 -0.012 0.000 1.777 43 V HN 2.274 nan 8.190 nan 0.000 0.728 44 G N -2.681 106.109 108.800 -0.017 0.000 2.697 44 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.686 44 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.686 44 G C -1.221 173.667 174.900 -0.021 0.000 1.179 44 G CA -0.200 44.890 45.100 -0.017 0.000 0.765 44 G HN 0.331 nan 8.290 nan 0.000 0.649 45 P HA -0.107 nan 4.420 nan 0.000 0.222 45 P C 0.899 178.184 177.300 -0.026 0.000 1.142 45 P CA 1.198 64.285 63.100 -0.023 0.000 0.788 45 P CB 0.096 31.785 31.700 -0.018 0.000 0.767 46 R N -1.020 119.465 120.500 -0.024 0.000 2.582 46 R HA 0.336 4.674 4.340 -0.002 0.000 0.453 46 R C 0.837 177.122 176.300 -0.025 0.000 0.969 46 R CA -0.235 55.850 56.100 -0.025 0.000 1.113 46 R CB 1.109 31.397 30.300 -0.021 0.000 1.507 46 R HN 0.090 nan 8.270 nan 0.000 0.587 47 G N 1.565 110.349 108.800 -0.026 0.000 2.552 47 G HA2 0.522 4.481 3.960 -0.002 0.000 0.318 47 G HA3 0.522 4.481 3.960 -0.002 0.000 0.318 47 G C -2.536 172.345 174.900 -0.031 0.000 1.240 47 G CA -1.265 43.821 45.100 -0.025 0.000 1.002 47 G HN -0.183 nan 8.290 nan 0.000 0.493 48 P HA 0.156 nan 4.420 nan 0.000 0.272 48 P C -0.234 177.041 177.300 -0.040 0.000 1.254 48 P CA -0.513 62.569 63.100 -0.031 0.000 0.795 48 P CB 0.712 32.400 31.700 -0.020 0.000 1.022 49 L N 1.009 122.203 121.223 -0.048 0.000 2.334 49 L HA 0.288 4.627 4.340 -0.002 0.000 0.277 49 L C -0.628 176.229 176.870 -0.022 0.000 1.075 49 L CA -0.826 53.978 54.840 -0.060 0.000 0.804 49 L CB 0.469 42.465 42.059 -0.106 0.000 1.174 49 L HN 0.120 nan 8.230 nan 0.000 0.438 50 L N 5.348 126.564 121.223 -0.012 0.000 2.264 50 L HA 0.132 4.471 4.340 -0.002 0.000 0.289 50 L C 1.185 178.081 176.870 0.044 0.000 1.044 50 L CA 0.026 54.874 54.840 0.013 0.000 0.807 50 L CB 1.542 43.607 42.059 0.010 0.000 1.192 50 L HN 0.603 nan 8.230 nan 0.000 0.425 51 V N 1.917 121.861 119.914 0.050 0.000 2.568 51 V HA -0.284 3.835 4.120 -0.002 0.000 0.253 51 V C 1.869 178.002 176.094 0.065 0.000 1.072 51 V CA 1.660 64.002 62.300 0.070 0.000 1.084 51 V CB -0.831 31.022 31.823 0.051 0.000 0.676 51 V HN 0.991 nan 8.190 nan 0.000 0.469 52 Q N 0.574 120.401 119.800 0.046 0.000 2.368 52 Q HA -0.200 4.139 4.340 -0.002 0.000 0.210 52 Q C 0.888 176.918 176.000 0.051 0.000 0.982 52 Q CA 1.340 57.166 55.803 0.039 0.000 0.884 52 Q CB -0.182 28.572 28.738 0.026 0.000 0.933 52 Q HN 0.829 nan 8.270 nan 0.000 0.460 53 D N 0.079 120.523 120.400 0.073 0.000 2.365 53 D HA 0.003 4.641 4.640 -0.002 0.000 0.237 53 D C 0.901 177.277 176.300 0.127 0.000 1.190 53 D CA -0.090 53.968 54.000 0.097 0.000 0.867 53 D CB 1.529 42.395 40.800 0.111 0.000 1.050 53 D HN 0.116 nan 8.370 nan 0.000 0.491 54 V N 2.322 122.285 119.914 0.082 0.000 3.174 54 V HA -0.027 4.092 4.120 -0.002 0.000 0.254 54 V C 1.922 178.044 176.094 0.047 0.000 1.120 54 V CA 0.381 62.714 62.300 0.055 0.000 1.114 54 V CB -0.160 31.681 31.823 0.030 0.000 0.756 54 V HN 0.343 nan 8.190 nan 0.000 0.467 55 V N 0.656 120.611 119.914 0.069 0.000 2.295 55 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 55 V C 2.343 178.485 176.094 0.080 0.000 1.049 55 V CA 2.767 65.103 62.300 0.060 0.000 1.024 55 V CB -1.030 30.832 31.823 0.064 0.000 0.648 55 V HN 0.654 nan 8.190 nan 0.000 0.447 56 F N 1.794 121.744 119.950 -0.000 0.000 2.014 56 F HA -0.219 4.308 4.527 -0.001 0.000 0.295 56 F C 2.519 178.326 175.800 0.012 0.000 1.145 56 F CA 2.503 60.502 58.000 -0.002 0.000 1.178 56 F CB -1.210 37.787 39.000 -0.006 0.000 0.972 56 F HN 0.097 nan 8.300 nan 0.000 0.476 57 T N 0.179 114.467 114.554 -0.444 0.000 2.685 57 T HA -0.315 4.033 4.350 -0.002 0.000 0.268 57 T C 1.482 176.004 174.700 -0.297 0.000 1.034 57 T CA 1.992 63.792 62.100 -0.502 0.000 1.149 57 T CB -0.733 68.053 68.868 -0.136 0.000 0.860 57 T HN 0.532 nan 8.240 nan 0.000 0.449 58 D N 0.621 120.933 120.400 -0.147 0.000 2.092 58 D HA -0.149 4.489 4.640 -0.002 0.000 0.193 58 D C 2.156 178.419 176.300 -0.062 0.000 0.994 58 D CA 1.764 55.723 54.000 -0.070 0.000 0.828 58 D CB -0.203 40.580 40.800 -0.029 0.000 0.963 58 D HN 0.573 nan 8.370 nan 0.000 0.450 59 E N -1.282 118.865 120.200 -0.089 0.000 2.028 59 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 59 E C 2.034 178.611 176.600 -0.037 0.000 0.988 59 E CA 0.922 57.295 56.400 -0.046 0.000 0.799 59 E CB -0.194 29.484 29.700 -0.037 0.000 0.755 59 E HN 0.208 nan 8.360 nan 0.000 0.447 60 M N 1.116 120.572 119.600 -0.240 0.000 2.080 60 M HA -0.109 4.370 4.480 -0.002 0.000 0.260 60 M C 2.107 178.381 176.300 -0.043 0.000 1.068 60 M CA 2.084 57.257 55.300 -0.212 0.000 1.109 60 M CB -0.777 31.403 32.600 -0.701 0.000 1.342 60 M HN 0.213 nan 8.290 nan 0.000 0.405 61 A N -1.234 121.515 122.820 -0.119 0.000 1.940 61 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 61 A C 2.324 179.901 177.584 -0.012 0.000 1.176 61 A CA 2.092 54.095 52.037 -0.056 0.000 0.631 61 A CB -1.228 17.729 19.000 -0.072 0.000 0.814 61 A HN 0.754 nan 8.150 nan 0.000 0.446 62 H N -1.625 117.426 119.070 -0.032 0.000 2.307 62 H HA -0.114 4.441 4.556 -0.002 0.000 0.303 62 H C 1.935 177.256 175.328 -0.012 0.000 1.073 62 H CA 1.839 57.872 56.048 -0.025 0.000 1.338 62 H CB -0.592 29.157 29.762 -0.022 0.000 1.389 62 H HN 0.470 nan 8.280 nan 0.000 0.503 63 F N 2.424 122.441 119.950 0.111 0.000 2.087 63 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 63 F C 1.743 177.535 175.800 -0.013 0.000 1.100 63 F CA 2.051 60.083 58.000 0.053 0.000 1.226 63 F CB -0.464 38.543 39.000 0.011 0.000 0.983 63 F HN 0.102 nan 8.300 nan 0.000 0.479 64 D N 0.186 120.575 120.400 -0.018 0.000 2.411 64 D HA -0.108 4.531 4.640 -0.002 0.000 0.226 64 D C 1.458 177.637 176.300 -0.202 0.000 0.988 64 D CA 0.923 54.853 54.000 -0.117 0.000 0.938 64 D CB -0.214 40.591 40.800 0.009 0.000 0.883 64 D HN 0.483 nan 8.370 nan 0.000 0.525 65 R N -0.741 119.604 120.500 -0.259 0.000 2.566 65 R HA 0.180 4.519 4.340 -0.002 0.000 0.388 65 R C 1.197 177.331 176.300 -0.276 0.000 0.989 65 R CA -0.160 55.790 56.100 -0.250 0.000 1.164 65 R CB 0.597 30.741 30.300 -0.260 0.000 1.459 65 R HN 0.053 nan 8.270 nan 0.000 0.553 66 E N 1.206 121.219 120.200 -0.311 0.000 2.130 66 E HA -0.116 4.233 4.350 -0.002 0.000 0.196 66 E C 0.209 176.686 176.600 -0.205 0.000 0.998 66 E CA 1.042 57.277 56.400 -0.275 0.000 0.806 66 E CB 0.190 29.709 29.700 -0.301 0.000 0.738 66 E HN 0.108 nan 8.360 nan 0.000 0.459 67 R N 1.343 121.748 120.500 -0.158 0.000 2.340 67 R HA 0.290 4.628 4.340 -0.002 0.000 0.300 67 R C 0.409 176.708 176.300 -0.001 0.000 1.069 67 R CA -0.081 55.989 56.100 -0.050 0.000 0.984 67 R CB 0.508 30.768 30.300 -0.066 0.000 1.003 67 R HN 0.193 nan 8.270 nan 0.000 0.459 68 I N -0.608 120.008 120.570 0.077 0.000 2.797 68 I HA 0.572 4.740 4.170 -0.002 0.000 0.307 68 I C -2.292 173.832 176.117 0.012 0.000 1.033 68 I CA -3.052 58.273 61.300 0.042 0.000 1.071 68 I CB 1.820 39.874 38.000 0.090 0.000 1.255 68 I HN 0.254 nan 8.210 nan 0.000 0.445 69 P HA 0.085 nan 4.420 nan 0.000 0.265 69 P C -0.998 176.294 177.300 -0.012 0.000 1.193 69 P CA -0.035 63.042 63.100 -0.037 0.000 0.765 69 P CB 0.390 32.029 31.700 -0.102 0.000 0.823 70 E N 2.789 123.000 120.200 0.019 0.000 2.349 70 E HA 0.204 4.552 4.350 -0.002 0.000 0.262 70 E C -0.461 176.151 176.600 0.021 0.000 1.088 70 E CA -0.915 55.505 56.400 0.033 0.000 0.899 70 E CB 0.688 30.418 29.700 0.050 0.000 1.044 70 E HN 0.273 nan 8.360 nan 0.000 0.420 71 R N 1.257 121.772 120.500 0.025 0.000 2.523 71 R HA -0.077 4.261 4.340 -0.002 0.000 0.281 71 R C 1.115 177.429 176.300 0.023 0.000 0.969 71 R CA -0.010 56.098 56.100 0.013 0.000 1.093 71 R CB 0.380 30.703 30.300 0.039 0.000 0.917 71 R HN 0.542 nan 8.270 nan 0.000 0.408 72 V N 3.895 123.812 119.914 0.006 0.000 2.370 72 V HA -0.184 3.934 4.120 -0.002 0.000 0.252 72 V C 0.763 176.878 176.094 0.035 0.000 1.068 72 V CA 2.119 64.431 62.300 0.020 0.000 1.061 72 V CB 0.090 31.919 31.823 0.010 0.000 0.656 72 V HN 0.598 nan 8.190 nan 0.000 0.455 73 V N -5.007 114.953 119.914 0.077 0.000 3.159 73 V HA 0.631 4.750 4.120 -0.002 0.000 0.308 73 V C -0.076 176.156 176.094 0.231 0.000 1.190 73 V CA -0.668 61.708 62.300 0.127 0.000 1.037 73 V CB 1.388 33.356 31.823 0.240 0.000 1.060 73 V HN 0.454 nan 8.190 nan 0.000 0.437 74 H N 0.188 119.287 119.070 0.048 0.000 2.770 74 H HA -0.124 4.430 4.556 -0.002 0.000 0.309 74 H C 1.181 176.540 175.328 0.051 0.000 1.206 74 H CA 1.014 57.098 56.048 0.060 0.000 1.147 74 H CB -1.321 28.478 29.762 0.063 0.000 1.422 74 H HN 1.260 nan 8.280 nan 0.000 0.420 75 A N 0.270 123.154 122.820 0.106 0.000 1.872 75 A HA -0.023 4.296 4.320 -0.002 0.000 0.214 75 A C 1.487 179.139 177.584 0.114 0.000 1.187 75 A CA 1.247 53.341 52.037 0.094 0.000 0.614 75 A CB 0.044 19.080 19.000 0.061 0.000 0.826 75 A HN 0.230 nan 8.150 nan 0.000 0.442 76 K N 0.720 121.180 120.400 0.100 0.000 2.292 76 K HA 0.474 4.792 4.320 -0.002 0.000 0.290 76 K C 0.069 176.758 176.600 0.149 0.000 1.083 76 K CA 0.643 57.002 56.287 0.121 0.000 0.918 76 K CB 0.010 32.563 32.500 0.089 0.000 1.089 76 K HN 0.347 nan 8.250 nan 0.000 0.473 77 G N 1.416 110.332 108.800 0.194 0.000 2.975 77 G HA2 0.814 4.773 3.960 -0.002 0.000 0.291 77 G HA3 0.814 4.773 3.960 -0.002 0.000 0.291 77 G C -1.598 173.465 174.900 0.271 0.000 1.334 77 G CA -0.554 44.657 45.100 0.185 0.000 0.843 77 G HN 0.688 nan 8.290 nan 0.000 0.548 78 A N -1.557 121.390 122.820 0.211 0.000 2.520 78 A HA 0.924 5.243 4.320 -0.002 0.000 0.298 78 A C -0.179 177.508 177.584 0.171 0.000 1.051 78 A CA 0.099 52.325 52.037 0.315 0.000 0.690 78 A CB 1.739 20.974 19.000 0.392 0.000 1.281 78 A HN 1.933 nan 8.150 nan 0.000 0.402 79 G N -0.644 108.252 108.800 0.161 0.000 2.605 79 G HA2 0.970 4.928 3.960 -0.002 0.000 0.296 79 G HA3 0.970 4.928 3.960 -0.002 0.000 0.296 79 G C -0.630 174.242 174.900 -0.047 0.000 1.304 79 G CA -0.068 44.996 45.100 -0.061 0.000 0.941 79 G HN 2.086 nan 8.290 nan 0.000 0.475 80 A N -0.649 122.000 122.820 -0.286 0.000 2.586 80 A HA 0.825 5.144 4.320 -0.002 0.000 0.290 80 A C -1.986 175.294 177.584 -0.507 0.000 1.086 80 A CA -0.708 51.217 52.037 -0.185 0.000 0.665 80 A CB 0.967 19.987 19.000 0.033 0.000 1.279 80 A HN 0.732 nan 8.150 nan 0.000 0.423 81 F N -0.363 119.590 119.950 0.005 0.000 2.561 81 F HA 0.853 5.379 4.527 -0.002 0.000 0.321 81 F C 0.947 176.738 175.800 -0.016 0.000 1.065 81 F CA 0.431 58.432 58.000 0.000 0.000 0.934 81 F CB 2.599 41.603 39.000 0.007 0.000 1.215 81 F HN 1.099 nan 8.300 nan 0.000 0.471 82 G N 0.231 109.126 108.800 0.159 0.000 2.635 82 G HA2 0.509 4.468 3.960 -0.002 0.000 0.194 82 G HA3 0.509 4.468 3.960 -0.002 0.000 0.194 82 G C -2.189 172.791 174.900 0.133 0.000 1.198 82 G CA -0.478 44.654 45.100 0.052 0.000 0.972 82 G HN 0.716 nan 8.290 nan 0.000 0.520 83 Y N -1.435 118.904 120.300 0.065 0.000 2.597 83 Y HA 0.826 5.374 4.550 -0.002 0.000 0.340 83 Y C -1.719 174.270 175.900 0.148 0.000 1.097 83 Y CA -2.478 55.679 58.100 0.096 0.000 1.037 83 Y CB 1.611 40.110 38.460 0.064 0.000 1.305 83 Y HN 0.668 nan 8.280 nan 0.000 0.463 84 F N 2.087 122.217 119.950 0.300 0.000 2.443 84 F HA 0.661 5.187 4.527 -0.002 0.000 0.335 84 F C -0.734 175.292 175.800 0.376 0.000 1.104 84 F CA -0.714 57.450 58.000 0.273 0.000 1.013 84 F CB 1.653 40.852 39.000 0.331 0.000 1.136 84 F HN 0.783 nan 8.300 nan 0.000 0.470 85 E N 4.810 124.621 120.200 -0.648 0.000 2.256 85 E HA 0.477 4.826 4.350 -0.002 0.000 0.268 85 E C -1.647 174.515 176.600 -0.730 0.000 0.877 85 E CA -0.899 55.231 56.400 -0.449 0.000 0.757 85 E CB 2.073 31.767 29.700 -0.010 0.000 1.183 85 E HN 0.547 nan 8.360 nan 0.000 0.418 86 V N 3.532 123.207 119.914 -0.399 0.000 2.614 86 V HA 0.113 4.232 4.120 -0.002 0.000 0.291 86 V C 1.156 177.239 176.094 -0.019 0.000 1.049 86 V CA 0.807 63.034 62.300 -0.121 0.000 1.038 86 V CB 1.200 33.060 31.823 0.063 0.000 0.980 86 V HN 0.977 nan 8.190 nan 0.000 0.481 87 T N -0.082 114.526 114.554 0.090 0.000 2.986 87 T HA 0.287 4.636 4.350 -0.002 0.000 0.264 87 T C 0.163 174.907 174.700 0.073 0.000 0.964 87 T CA -0.001 62.174 62.100 0.125 0.000 0.895 87 T CB 0.080 69.091 68.868 0.238 0.000 1.163 87 T HN 0.642 nan 8.240 nan 0.000 0.517 88 H N 0.672 119.764 119.070 0.037 0.000 2.930 88 H HA 0.565 5.120 4.556 -0.002 0.000 0.371 88 H C -1.586 173.775 175.328 0.054 0.000 1.169 88 H CA -1.041 55.033 56.048 0.043 0.000 1.157 88 H CB 1.523 31.307 29.762 0.037 0.000 1.789 88 H HN 0.023 nan 8.280 nan 0.000 0.547 89 D N 3.072 123.550 120.400 0.129 0.000 2.352 89 D HA 0.059 4.698 4.640 -0.002 0.000 0.245 89 D C 0.673 177.020 176.300 0.077 0.000 1.224 89 D CA -0.143 53.914 54.000 0.095 0.000 0.879 89 D CB 0.387 41.220 40.800 0.055 0.000 1.057 89 D HN 0.670 nan 8.370 nan 0.000 0.491 90 I N 1.243 121.850 120.570 0.062 0.000 3.877 90 I HA 0.115 4.283 4.170 -0.002 0.000 0.332 90 I C 1.437 177.552 176.117 -0.005 0.000 1.525 90 I CA -0.405 60.918 61.300 0.039 0.000 1.146 90 I CB -0.020 37.986 38.000 0.009 0.000 1.137 90 I HN 0.121 nan 8.210 nan 0.000 0.424 91 T N -0.652 113.907 114.554 0.009 0.000 3.139 91 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 91 T C 1.710 176.374 174.700 -0.061 0.000 1.164 91 T CA 1.035 63.148 62.100 0.021 0.000 1.075 91 T CB -0.486 68.409 68.868 0.046 0.000 0.904 91 T HN 0.726 nan 8.240 nan 0.000 0.540 92 R N -1.112 119.267 120.500 -0.203 0.000 2.280 92 R HA 0.143 4.482 4.340 -0.002 0.000 0.195 92 R C 0.978 177.071 176.300 -0.345 0.000 0.935 92 R CA 0.287 56.198 56.100 -0.316 0.000 1.033 92 R CB -0.281 29.739 30.300 -0.466 0.000 0.964 92 R HN 0.444 nan 8.270 nan 0.000 0.489 93 Y N 0.332 120.628 120.300 -0.006 0.000 2.539 93 Y HA 0.301 4.850 4.550 -0.002 0.000 0.284 93 Y C 0.933 176.827 175.900 -0.011 0.000 1.134 93 Y CA -0.114 57.977 58.100 -0.015 0.000 1.251 93 Y CB 0.506 38.954 38.460 -0.019 0.000 1.260 93 Y HN -0.002 nan 8.280 nan 0.000 0.528 94 S N 0.603 116.400 115.700 0.161 0.000 2.521 94 S HA 0.356 4.824 4.470 -0.002 0.000 0.295 94 S C 0.170 174.854 174.600 0.140 0.000 1.098 94 S CA -0.813 57.478 58.200 0.151 0.000 0.999 94 S CB 1.128 64.481 63.200 0.256 0.000 1.034 94 S HN 0.392 nan 8.310 nan 0.000 0.483 95 K N 2.755 123.199 120.400 0.075 0.000 2.387 95 K HA 0.487 4.806 4.320 -0.002 0.000 0.198 95 K C 0.595 177.200 176.600 0.008 0.000 1.022 95 K CA -0.167 56.146 56.287 0.043 0.000 1.128 95 K CB 0.163 32.668 32.500 0.009 0.000 0.853 95 K HN 0.529 nan 8.250 nan 0.000 0.523 96 A N 2.154 124.965 122.820 -0.014 0.000 2.565 96 A HA 0.008 4.326 4.320 -0.002 0.000 0.237 96 A C 0.701 178.159 177.584 -0.210 0.000 1.053 96 A CA -0.050 51.861 52.037 -0.210 0.000 0.755 96 A CB 0.290 18.998 19.000 -0.487 0.000 0.980 96 A HN 0.391 nan 8.150 nan 0.000 0.506 97 K N 1.771 122.040 120.400 -0.219 0.000 2.211 97 K HA -0.081 4.237 4.320 -0.002 0.000 0.203 97 K C 1.555 178.034 176.600 -0.202 0.000 1.050 97 K CA 1.121 57.320 56.287 -0.147 0.000 0.945 97 K CB -0.133 32.302 32.500 -0.107 0.000 0.732 97 K HN 0.542 nan 8.250 nan 0.000 0.451 98 V N 0.802 120.464 119.914 -0.420 0.000 3.078 98 V HA -0.159 3.960 4.120 -0.002 0.000 0.265 98 V C 0.583 176.503 176.094 -0.290 0.000 1.122 98 V CA 1.488 63.530 62.300 -0.431 0.000 1.141 98 V CB -0.287 31.089 31.823 -0.745 0.000 0.735 98 V HN 0.171 nan 8.190 nan 0.000 0.498 99 F N -0.840 119.114 119.950 0.007 0.000 2.706 99 F HA 0.320 4.845 4.527 -0.002 0.000 0.313 99 F C 1.753 177.570 175.800 0.029 0.000 1.096 99 F CA -0.290 57.753 58.000 0.072 0.000 1.219 99 F CB -0.501 38.530 39.000 0.052 0.000 1.051 99 F HN 0.151 nan 8.300 nan 0.000 0.568 100 E N 1.280 121.537 120.200 0.095 0.000 2.312 100 E HA -0.275 4.074 4.350 -0.002 0.000 0.209 100 E C -0.427 176.279 176.600 0.176 0.000 1.047 100 E CA 1.976 58.427 56.400 0.084 0.000 0.840 100 E CB -0.241 29.480 29.700 0.034 0.000 0.738 100 E HN 0.677 nan 8.360 nan 0.000 0.478 101 H N -3.854 115.286 119.070 0.118 0.000 2.987 101 H HA 0.157 4.712 4.556 -0.002 0.000 0.285 101 H C -0.713 174.660 175.328 0.075 0.000 1.176 101 H CA -0.747 55.350 56.048 0.082 0.000 1.596 101 H CB -0.659 29.133 29.762 0.049 0.000 2.044 101 H HN -0.134 nan 8.280 nan 0.000 0.500 102 I N 2.824 123.529 120.570 0.226 0.000 3.075 102 I HA 0.071 4.240 4.170 -0.002 0.000 0.320 102 I C 1.899 178.123 176.117 0.179 0.000 1.211 102 I CA 2.656 64.042 61.300 0.143 0.000 1.463 102 I CB -0.438 37.613 38.000 0.084 0.000 1.308 102 I HN 1.246 nan 8.210 nan 0.000 0.553 103 G N 5.389 114.230 108.800 0.069 0.000 2.383 103 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.229 103 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.229 103 G C 0.647 175.548 174.900 0.002 0.000 1.089 103 G CA 0.372 45.501 45.100 0.050 0.000 0.640 103 G HN 0.699 nan 8.290 nan 0.000 0.510 104 K N 1.958 122.316 120.400 -0.070 0.000 2.504 104 K HA 0.172 4.491 4.320 -0.002 0.000 0.278 104 K C 0.367 176.920 176.600 -0.079 0.000 1.025 104 K CA 0.421 56.591 56.287 -0.194 0.000 1.093 104 K CB 0.163 32.260 32.500 -0.671 0.000 0.873 104 K HN 0.416 nan 8.250 nan 0.000 0.483 105 R N 3.166 123.650 120.500 -0.027 0.000 2.589 105 R HA 0.334 4.673 4.340 -0.002 0.000 0.293 105 R C -0.822 175.561 176.300 0.138 0.000 0.963 105 R CA -0.804 55.317 56.100 0.035 0.000 0.905 105 R CB 2.075 32.317 30.300 -0.096 0.000 1.144 105 R HN 0.649 nan 8.270 nan 0.000 0.459 106 T N 2.388 117.121 114.554 0.298 0.000 2.881 106 T HA 0.360 4.708 4.350 -0.002 0.000 0.290 106 T C -2.650 172.259 174.700 0.348 0.000 1.000 106 T CA -1.979 60.311 62.100 0.317 0.000 0.978 106 T CB 2.150 71.256 68.868 0.396 0.000 0.997 106 T HN 0.241 nan 8.240 nan 0.000 0.443 107 P HA 0.418 nan 4.420 nan 0.000 0.269 107 P C -0.519 176.981 177.300 0.334 0.000 1.215 107 P CA -0.469 62.817 63.100 0.309 0.000 0.780 107 P CB 0.349 32.205 31.700 0.260 0.000 0.898 108 I N -2.179 118.535 120.570 0.240 0.000 3.095 108 I HA 0.908 5.076 4.170 -0.002 0.000 0.310 108 I C -1.563 174.623 176.117 0.115 0.000 1.196 108 I CA -1.560 59.737 61.300 -0.004 0.000 0.985 108 I CB 2.478 40.245 38.000 -0.389 0.000 1.250 108 I HN 0.279 nan 8.210 nan 0.000 0.446 109 A N 3.377 126.154 122.820 -0.072 0.000 2.393 109 A HA 0.867 5.186 4.320 -0.002 0.000 0.306 109 A C -1.245 176.178 177.584 -0.268 0.000 1.050 109 A CA -0.623 51.285 52.037 -0.214 0.000 0.724 109 A CB 1.827 20.775 19.000 -0.087 0.000 1.248 109 A HN 0.611 nan 8.150 nan 0.000 0.424 110 V N 1.878 121.551 119.914 -0.401 0.000 2.789 110 V HA 0.660 4.779 4.120 -0.002 0.000 0.311 110 V C -0.136 175.689 176.094 -0.448 0.000 1.073 110 V CA -0.662 61.396 62.300 -0.403 0.000 0.921 110 V CB 2.024 33.510 31.823 -0.561 0.000 1.009 110 V HN 0.933 nan 8.190 nan 0.000 0.426 111 R N 2.465 122.696 120.500 -0.448 0.000 2.502 111 R HA 0.622 4.961 4.340 -0.002 0.000 0.300 111 R C -1.684 174.280 176.300 -0.559 0.000 0.984 111 R CA -0.429 55.447 56.100 -0.373 0.000 0.882 111 R CB 1.378 31.679 30.300 0.001 0.000 1.180 111 R HN 0.556 nan 8.270 nan 0.000 0.444 112 F N 1.097 120.842 119.950 -0.341 0.000 2.380 112 F HA 0.553 5.079 4.527 -0.002 0.000 0.321 112 F C 0.530 176.152 175.800 -0.297 0.000 1.103 112 F CA 0.013 57.720 58.000 -0.488 0.000 1.067 112 F CB 1.896 40.274 39.000 -1.037 0.000 1.265 112 F HN 0.574 nan 8.300 nan 0.000 0.517 113 S N -1.884 113.848 115.700 0.053 0.000 2.633 113 S HA 0.480 4.949 4.470 -0.002 0.000 0.271 113 S C -0.663 174.033 174.600 0.159 0.000 1.112 113 S CA -0.868 57.408 58.200 0.127 0.000 0.828 113 S CB 0.869 64.185 63.200 0.193 0.000 1.086 113 S HN 0.756 nan 8.310 nan 0.000 0.461 114 T N -1.241 113.372 114.554 0.098 0.000 2.973 114 T HA 0.747 5.096 4.350 -0.002 0.000 0.308 114 T C 0.817 175.405 174.700 -0.186 0.000 1.177 114 T CA 0.159 62.274 62.100 0.025 0.000 0.938 114 T CB 0.080 68.965 68.868 0.028 0.000 1.791 114 T HN 0.802 nan 8.240 nan 0.000 0.581 115 V N -0.662 119.104 119.914 -0.247 0.000 3.102 115 V HA 0.370 4.489 4.120 -0.002 0.000 0.225 115 V C 2.633 178.577 176.094 -0.249 0.000 1.301 115 V CA 0.572 62.574 62.300 -0.497 0.000 1.308 115 V CB -0.648 30.958 31.823 -0.361 0.000 1.129 115 V HN 0.978 nan 8.190 nan 0.000 0.502 116 A N 0.701 123.416 122.820 -0.175 0.000 1.861 116 A HA 0.341 4.659 4.320 -0.002 0.000 0.212 116 A C 1.631 179.141 177.584 -0.122 0.000 1.199 116 A CA 1.128 53.064 52.037 -0.169 0.000 0.613 116 A CB -1.125 17.755 19.000 -0.200 0.000 0.846 116 A HN 0.604 nan 8.150 nan 0.000 0.446 117 G N 0.230 108.976 108.800 -0.088 0.000 2.484 117 G HA2 0.369 4.328 3.960 -0.002 0.000 0.235 117 G HA3 0.369 4.328 3.960 -0.002 0.000 0.235 117 G C -0.076 174.806 174.900 -0.030 0.000 1.282 117 G CA -0.099 44.966 45.100 -0.057 0.000 0.857 117 G HN 0.550 nan 8.290 nan 0.000 0.571 118 E N 0.343 120.530 120.200 -0.021 0.000 2.855 118 E HA 0.207 4.556 4.350 -0.002 0.000 0.259 118 E C 1.904 178.521 176.600 0.029 0.000 1.390 118 E CA -0.039 56.365 56.400 0.006 0.000 1.069 118 E CB 0.412 30.110 29.700 -0.002 0.000 1.172 118 E HN 0.340 nan 8.360 nan 0.000 0.668 119 S N -0.479 115.248 115.700 0.046 0.000 2.419 119 S HA -0.137 4.332 4.470 -0.002 0.000 0.235 119 S C 1.689 176.318 174.600 0.047 0.000 1.019 119 S CA 1.101 59.338 58.200 0.061 0.000 0.982 119 S CB -0.336 62.909 63.200 0.075 0.000 0.789 119 S HN 0.668 nan 8.310 nan 0.000 0.490 120 G N 1.485 110.307 108.800 0.036 0.000 2.623 120 G HA2 0.049 4.007 3.960 -0.002 0.000 0.214 120 G HA3 0.049 4.007 3.960 -0.002 0.000 0.214 120 G C 0.655 175.572 174.900 0.028 0.000 1.138 120 G CA 0.370 45.489 45.100 0.030 0.000 0.794 120 G HN 0.605 nan 8.290 nan 0.000 0.535 121 S N 0.176 115.891 115.700 0.025 0.000 2.563 121 S HA 0.453 4.921 4.470 -0.002 0.000 0.269 121 S C 0.410 175.030 174.600 0.033 0.000 1.364 121 S CA 0.043 58.255 58.200 0.020 0.000 1.010 121 S CB 1.055 64.260 63.200 0.010 0.000 0.877 121 S HN 0.781 nan 8.310 nan 0.000 0.549 122 A N 1.023 123.861 122.820 0.030 0.000 2.304 122 A HA 0.466 4.785 4.320 -0.002 0.000 0.301 122 A C 0.701 178.314 177.584 0.049 0.000 1.132 122 A CA -0.678 51.382 52.037 0.039 0.000 0.819 122 A CB 0.246 19.264 19.000 0.029 0.000 1.094 122 A HN 0.877 nan 8.150 nan 0.000 0.492 123 D N 0.702 121.144 120.400 0.071 0.000 2.123 123 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 123 D C 1.302 177.641 176.300 0.064 0.000 0.976 123 D CA 2.242 56.303 54.000 0.101 0.000 0.831 123 D CB -0.210 40.677 40.800 0.146 0.000 0.974 123 D HN 0.661 nan 8.370 nan 0.000 0.469 124 T N 0.002 114.559 114.554 0.005 0.000 3.945 124 T HA 0.410 4.759 4.350 -0.002 0.000 0.306 124 T C 0.170 174.850 174.700 -0.033 0.000 1.475 124 T CA -0.649 61.418 62.100 -0.054 0.000 1.177 124 T CB -0.670 68.084 68.868 -0.191 0.000 1.272 124 T HN -0.056 nan 8.240 nan 0.000 0.930 125 V N -0.255 119.656 119.914 -0.005 0.000 2.876 125 V HA 0.668 4.786 4.120 -0.002 0.000 0.312 125 V C 0.068 176.156 176.094 -0.009 0.000 1.085 125 V CA -1.906 60.388 62.300 -0.011 0.000 0.945 125 V CB 1.792 33.608 31.823 -0.013 0.000 1.017 125 V HN 0.712 nan 8.190 nan 0.000 0.428 126 R N 1.940 122.421 120.500 -0.032 0.000 2.502 126 R HA 0.438 4.776 4.340 -0.002 0.000 0.292 126 R C -0.858 175.417 176.300 -0.041 0.000 0.998 126 R CA 0.875 56.943 56.100 -0.053 0.000 1.056 126 R CB -0.040 30.180 30.300 -0.132 0.000 0.939 126 R HN 1.026 nan 8.270 nan 0.000 0.411 127 D N 3.450 123.860 120.400 0.017 0.000 2.898 127 D HA 0.187 4.825 4.640 -0.002 0.000 0.254 127 D C -2.821 173.564 176.300 0.143 0.000 1.107 127 D CA -0.851 53.190 54.000 0.068 0.000 0.729 127 D CB 1.436 42.255 40.800 0.031 0.000 1.734 127 D HN 0.257 nan 8.370 nan 0.000 0.452 128 P HA 0.340 nan 4.420 nan 0.000 0.274 128 P C -0.729 176.700 177.300 0.215 0.000 1.264 128 P CA -0.366 62.879 63.100 0.240 0.000 0.795 128 P CB 0.464 32.363 31.700 0.331 0.000 1.064 129 R N -0.265 120.386 120.500 0.252 0.000 2.532 129 R HA 0.500 4.838 4.340 -0.002 0.000 0.297 129 R C -0.023 176.461 176.300 0.307 0.000 0.984 129 R CA -0.613 55.642 56.100 0.257 0.000 0.884 129 R CB 1.728 32.181 30.300 0.256 0.000 1.182 129 R HN 0.637 nan 8.270 nan 0.000 0.442 130 G N 1.720 110.725 108.800 0.340 0.000 2.403 130 G HA2 0.369 4.327 3.960 -0.002 0.000 0.259 130 G HA3 0.369 4.327 3.960 -0.002 0.000 0.259 130 G C -1.007 174.006 174.900 0.189 0.000 1.244 130 G CA 0.058 45.328 45.100 0.282 0.000 0.849 130 G HN 0.365 nan 8.290 nan 0.000 0.532 131 F N 2.548 122.442 119.950 -0.094 0.000 2.959 131 F HA 0.604 5.130 4.527 -0.002 0.000 0.379 131 F C -0.026 175.532 175.800 -0.404 0.000 1.215 131 F CA -1.853 56.016 58.000 -0.219 0.000 1.190 131 F CB 0.928 39.898 39.000 -0.051 0.000 1.574 131 F HN 0.656 nan 8.300 nan 0.000 0.575 132 A N 4.440 127.036 122.820 -0.374 0.000 2.292 132 A HA 0.803 5.122 4.320 -0.002 0.000 0.319 132 A C -1.303 175.757 177.584 -0.874 0.000 1.206 132 A CA -0.510 50.968 52.037 -0.932 0.000 0.835 132 A CB 1.015 18.831 19.000 -1.972 0.000 1.164 132 A HN 0.351 nan 8.150 nan 0.000 0.505 133 V N 2.520 122.015 119.914 -0.699 0.000 2.555 133 V HA 0.507 4.625 4.120 -0.002 0.000 0.302 133 V C 0.023 175.871 176.094 -0.409 0.000 1.038 133 V CA -0.745 61.197 62.300 -0.598 0.000 0.887 133 V CB 1.699 32.957 31.823 -0.942 0.000 0.991 133 V HN 0.909 nan 8.190 nan 0.000 0.434 134 K N 3.708 123.907 120.400 -0.335 0.000 2.358 134 K HA 0.595 4.914 4.320 -0.002 0.000 0.260 134 K C -1.844 174.400 176.600 -0.593 0.000 0.956 134 K CA -0.491 55.567 56.287 -0.382 0.000 0.834 134 K CB 1.023 33.239 32.500 -0.473 0.000 1.102 134 K HN 0.483 nan 8.250 nan 0.000 0.431 135 F N 4.195 123.847 119.950 -0.497 0.000 2.361 135 F HA 0.278 4.804 4.527 -0.002 0.000 0.364 135 F C -0.479 175.143 175.800 -0.298 0.000 1.117 135 F CA -0.733 57.087 58.000 -0.300 0.000 1.071 135 F CB 0.691 39.558 39.000 -0.222 0.000 1.188 135 F HN 0.419 nan 8.300 nan 0.000 0.464 136 Y N 1.544 121.834 120.300 -0.016 0.000 2.570 136 Y HA 0.189 4.738 4.550 -0.002 0.000 0.336 136 Y C 1.132 176.959 175.900 -0.121 0.000 1.284 136 Y CA -0.743 57.250 58.100 -0.179 0.000 1.761 136 Y CB -0.541 37.640 38.460 -0.466 0.000 1.724 136 Y HN 0.511 nan 8.280 nan 0.000 0.455 137 T N -2.349 112.219 114.554 0.024 0.000 2.909 137 T HA 0.179 4.528 4.350 -0.002 0.000 0.286 137 T C 1.096 175.771 174.700 -0.042 0.000 1.002 137 T CA -0.698 61.401 62.100 -0.003 0.000 1.074 137 T CB 1.159 69.995 68.868 -0.054 0.000 0.984 137 T HN 0.607 nan 8.240 nan 0.000 0.495 138 E N 0.940 121.119 120.200 -0.036 0.000 2.253 138 E HA -0.159 4.190 4.350 -0.002 0.000 0.202 138 E C 0.715 177.286 176.600 -0.047 0.000 1.014 138 E CA 1.385 57.764 56.400 -0.035 0.000 0.823 138 E CB 0.020 29.707 29.700 -0.022 0.000 0.736 138 E HN 0.617 nan 8.360 nan 0.000 0.478 139 D N 0.085 120.444 120.400 -0.068 0.000 2.706 139 D HA 0.210 4.849 4.640 -0.002 0.000 0.236 139 D C 0.295 176.550 176.300 -0.075 0.000 1.231 139 D CA 0.626 54.581 54.000 -0.075 0.000 0.828 139 D CB -0.002 40.737 40.800 -0.102 0.000 1.015 139 D HN 0.207 nan 8.370 nan 0.000 0.484 140 G N 1.012 109.773 108.800 -0.065 0.000 2.757 140 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.638 140 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.638 140 G C -0.269 174.589 174.900 -0.070 0.000 1.344 140 G CA -0.983 44.078 45.100 -0.066 0.000 0.855 140 G HN 0.210 nan 8.290 nan 0.000 0.537 141 N N -0.521 118.128 118.700 -0.084 0.000 2.529 141 N HA 0.441 5.179 4.740 -0.002 0.000 0.278 141 N C -0.665 174.841 175.510 -0.007 0.000 1.146 141 N CA 0.040 53.023 53.050 -0.112 0.000 0.980 141 N CB 1.220 39.580 38.487 -0.211 0.000 1.124 141 N HN 0.658 nan 8.380 nan 0.000 0.458 142 W N 2.869 124.043 121.300 -0.211 0.000 2.362 142 W HA 0.333 4.992 4.660 -0.002 0.000 0.316 142 W C -1.329 175.114 176.519 -0.127 0.000 1.024 142 W CA -0.948 56.260 57.345 -0.228 0.000 1.270 142 W CB 0.457 29.677 29.460 -0.399 0.000 1.273 142 W HN 0.301 nan 8.180 nan 0.000 0.424 143 D N 5.999 126.286 120.400 -0.189 0.000 2.373 143 D HA 0.159 4.798 4.640 -0.002 0.000 0.227 143 D C -0.834 175.163 176.300 -0.505 0.000 1.091 143 D CA -0.320 53.516 54.000 -0.274 0.000 0.840 143 D CB 1.652 42.426 40.800 -0.043 0.000 1.060 143 D HN 0.358 nan 8.370 nan 0.000 0.502 144 L N 4.198 124.968 121.223 -0.755 0.000 2.272 144 L HA 0.229 4.567 4.340 -0.002 0.000 0.284 144 L C -0.729 175.858 176.870 -0.473 0.000 1.045 144 L CA -0.556 53.855 54.840 -0.714 0.000 0.842 144 L CB 1.062 42.489 42.059 -1.054 0.000 1.224 144 L HN 0.077 nan 8.230 nan 0.000 0.430 145 V N 6.077 125.800 119.914 -0.318 0.000 2.162 145 V HA 0.477 4.595 4.120 -0.002 0.000 0.255 145 V C 1.097 177.089 176.094 -0.171 0.000 1.304 145 V CA -0.022 62.091 62.300 -0.313 0.000 1.198 145 V CB -0.405 31.215 31.823 -0.338 0.000 1.333 145 V HN 0.839 nan 8.190 nan 0.000 0.493 146 G N 2.318 111.037 108.800 -0.136 0.000 2.488 146 G HA2 0.542 4.500 3.960 -0.002 0.000 0.318 146 G HA3 0.542 4.500 3.960 -0.002 0.000 0.318 146 G C -0.467 174.438 174.900 0.008 0.000 1.188 146 G CA -0.509 44.577 45.100 -0.024 0.000 0.944 146 G HN 0.468 nan 8.290 nan 0.000 0.495 147 N N -1.632 117.098 118.700 0.051 0.000 2.815 147 N HA 0.184 4.922 4.740 -0.002 0.000 0.315 147 N C 0.903 176.541 175.510 0.213 0.000 1.320 147 N CA -0.637 52.498 53.050 0.142 0.000 0.846 147 N CB 1.141 39.698 38.487 0.116 0.000 1.344 147 N HN 0.692 nan 8.380 nan 0.000 0.593 148 N N -1.931 116.933 118.700 0.273 0.000 2.322 148 N HA -0.008 4.730 4.740 -0.002 0.000 0.194 148 N C -0.321 175.445 175.510 0.425 0.000 1.126 148 N CA -0.023 53.252 53.050 0.375 0.000 0.845 148 N CB 0.530 39.235 38.487 0.363 0.000 0.976 148 N HN 0.242 nan 8.380 nan 0.000 0.475 149 T N 0.605 115.210 114.554 0.085 0.000 2.876 149 T HA 0.338 4.687 4.350 -0.002 0.000 0.289 149 T C -2.361 171.974 174.700 -0.609 0.000 1.014 149 T CA -2.160 59.618 62.100 -0.536 0.000 0.986 149 T CB 1.990 70.255 68.868 -1.004 0.000 1.021 149 T HN -0.106 nan 8.240 nan 0.000 0.458 150 P HA 0.235 nan 4.420 nan 0.000 0.249 150 P C 0.294 177.277 177.300 -0.528 0.000 1.229 150 P CA 0.113 62.777 63.100 -0.727 0.000 0.788 150 P CB -0.265 30.950 31.700 -0.808 0.000 1.072 151 I N -5.922 114.292 120.570 -0.594 0.000 3.457 151 I HA 0.725 4.894 4.170 -0.002 0.000 0.307 151 I C -1.259 174.650 176.117 -0.347 0.000 1.138 151 I CA -1.592 59.420 61.300 -0.479 0.000 0.974 151 I CB 1.742 39.364 38.000 -0.631 0.000 1.324 151 I HN -0.324 nan 8.210 nan 0.000 0.485 152 F N -0.364 119.288 119.950 -0.497 0.000 2.662 152 F HA 0.524 5.050 4.527 -0.002 0.000 0.312 152 F C -0.152 175.398 175.800 -0.417 0.000 1.113 152 F CA -1.185 56.529 58.000 -0.478 0.000 0.951 152 F CB 1.752 40.622 39.000 -0.217 0.000 1.344 152 F HN 0.457 nan 8.300 nan 0.000 0.462 153 F N 2.316 121.694 119.950 -0.953 0.000 2.102 153 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 153 F C 1.156 176.769 175.800 -0.311 0.000 1.105 153 F CA 1.526 59.148 58.000 -0.629 0.000 1.239 153 F CB -0.608 37.885 39.000 -0.845 0.000 0.991 153 F HN 0.221 nan 8.300 nan 0.000 0.474 154 I N -1.109 119.466 120.570 0.008 0.000 3.076 154 I HA 0.512 4.681 4.170 -0.002 0.000 0.313 154 I C 0.820 177.064 176.117 0.211 0.000 1.053 154 I CA -1.065 60.329 61.300 0.156 0.000 1.048 154 I CB 1.980 40.138 38.000 0.264 0.000 1.264 154 I HN 0.049 nan 8.210 nan 0.000 0.498 155 R N -0.437 120.170 120.500 0.178 0.000 2.544 155 R HA 0.383 4.721 4.340 -0.002 0.000 0.303 155 R C -0.533 175.862 176.300 0.159 0.000 0.939 155 R CA -0.359 55.836 56.100 0.158 0.000 1.102 155 R CB 0.307 30.668 30.300 0.102 0.000 1.440 155 R HN 0.661 nan 8.270 nan 0.000 0.532 156 D N 0.630 121.135 120.400 0.176 0.000 2.492 156 D HA 0.326 4.965 4.640 -0.002 0.000 0.248 156 D C 0.657 177.076 176.300 0.198 0.000 1.101 156 D CA -0.291 53.804 54.000 0.157 0.000 0.840 156 D CB 2.189 43.070 40.800 0.134 0.000 1.209 156 D HN 0.082 nan 8.370 nan 0.000 0.524 157 A N 4.154 127.074 122.820 0.166 0.000 1.997 157 A HA -0.190 4.128 4.320 -0.002 0.000 0.221 157 A C 2.201 179.915 177.584 0.218 0.000 1.172 157 A CA 1.218 53.365 52.037 0.183 0.000 0.645 157 A CB -0.508 18.552 19.000 0.100 0.000 0.813 157 A HN 0.739 nan 8.150 nan 0.000 0.454 158 L N -1.293 120.030 121.223 0.168 0.000 2.261 158 L HA -0.155 4.184 4.340 -0.002 0.000 0.216 158 L C 2.086 179.057 176.870 0.170 0.000 1.114 158 L CA 0.755 55.683 54.840 0.146 0.000 0.777 158 L CB -0.322 41.802 42.059 0.108 0.000 0.910 158 L HN 0.370 nan 8.230 nan 0.000 0.440 159 L N -2.470 118.891 121.223 0.231 0.000 2.446 159 L HA -0.059 4.279 4.340 -0.002 0.000 0.219 159 L C 2.127 179.155 176.870 0.264 0.000 1.116 159 L CA 0.230 55.231 54.840 0.269 0.000 0.844 159 L CB -0.317 41.950 42.059 0.348 0.000 0.970 159 L HN 0.079 nan 8.230 nan 0.000 0.457 160 F N 2.107 122.166 119.950 0.182 0.000 2.069 160 F HA -0.146 4.379 4.527 -0.002 0.000 0.298 160 F C -0.454 175.374 175.800 0.047 0.000 1.113 160 F CA 1.802 59.932 58.000 0.216 0.000 1.214 160 F CB -1.262 37.859 39.000 0.201 0.000 0.978 160 F HN 0.060 nan 8.300 nan 0.000 0.474 161 P HA -0.164 nan 4.420 nan 0.000 0.215 161 P C 1.954 178.872 177.300 -0.637 0.000 1.157 161 P CA 2.336 65.260 63.100 -0.293 0.000 0.874 161 P CB -0.113 31.465 31.700 -0.202 0.000 0.790 162 S N -1.164 114.288 115.700 -0.413 0.000 2.353 162 S HA -0.187 4.282 4.470 -0.002 0.000 0.222 162 S C 1.615 175.813 174.600 -0.670 0.000 1.035 162 S CA 1.249 59.196 58.200 -0.422 0.000 1.025 162 S CB -1.269 61.842 63.200 -0.148 0.000 0.902 162 S HN 0.113 nan 8.310 nan 0.000 0.440 163 F N 3.158 122.537 119.950 -0.951 0.000 2.027 163 F HA -0.209 4.316 4.527 -0.002 0.000 0.297 163 F C 1.914 177.173 175.800 -0.902 0.000 1.129 163 F CA 1.407 58.607 58.000 -1.332 0.000 1.195 163 F CB -0.777 37.793 39.000 -0.717 0.000 0.960 163 F HN 0.095 nan 8.300 nan 0.000 0.485 164 I N 0.574 120.443 120.570 -1.168 0.000 2.248 164 I HA -0.359 3.809 4.170 -0.002 0.000 0.248 164 I C 2.594 178.336 176.117 -0.624 0.000 1.107 164 I CA 1.957 62.640 61.300 -1.028 0.000 1.373 164 I CB -1.852 35.720 38.000 -0.714 0.000 1.055 164 I HN 0.414 nan 8.210 nan 0.000 0.418 165 H N 0.471 119.184 119.070 -0.596 0.000 2.293 165 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 165 H C 2.493 177.537 175.328 -0.475 0.000 1.082 165 H CA 1.706 57.497 56.048 -0.428 0.000 1.308 165 H CB 0.093 29.671 29.762 -0.307 0.000 1.375 165 H HN 0.385 nan 8.280 nan 0.000 0.495 166 S N 0.574 116.001 115.700 -0.454 0.000 2.440 166 S HA -0.155 4.314 4.470 -0.002 0.000 0.238 166 S C 1.822 176.090 174.600 -0.554 0.000 1.010 166 S CA 0.971 58.890 58.200 -0.468 0.000 0.972 166 S CB -0.018 62.860 63.200 -0.536 0.000 0.774 166 S HN 0.369 nan 8.310 nan 0.000 0.501 167 Q N 0.553 119.915 119.800 -0.731 0.000 2.425 167 Q HA 0.263 4.601 4.340 -0.002 0.000 0.204 167 Q C 0.834 176.557 176.000 -0.461 0.000 0.933 167 Q CA 0.536 55.915 55.803 -0.707 0.000 0.939 167 Q CB 0.237 28.372 28.738 -1.006 0.000 1.044 167 Q HN 0.680 nan 8.270 nan 0.000 0.513 168 K N -0.161 120.007 120.400 -0.386 0.000 2.522 168 K HA 0.380 4.699 4.320 -0.002 0.000 0.258 168 K C 0.278 176.722 176.600 -0.261 0.000 0.981 168 K CA -0.714 55.395 56.287 -0.296 0.000 1.491 168 K CB 0.646 32.983 32.500 -0.272 0.000 2.722 168 K HN -0.148 nan 8.250 nan 0.000 0.934 169 R N 1.522 121.859 120.500 -0.271 0.000 2.549 169 R HA 0.164 4.503 4.340 -0.002 0.000 0.267 169 R C 0.019 176.199 176.300 -0.199 0.000 1.045 169 R CA -0.709 55.227 56.100 -0.274 0.000 1.115 169 R CB 0.445 30.457 30.300 -0.479 0.000 1.121 169 R HN 0.453 nan 8.270 nan 0.000 0.543 170 N N 2.463 121.079 118.700 -0.140 0.000 2.497 170 N HA 0.027 4.766 4.740 -0.002 0.000 0.271 170 N C -1.711 173.771 175.510 -0.048 0.000 1.142 170 N CA -1.424 51.575 53.050 -0.085 0.000 0.965 170 N CB 1.149 39.607 38.487 -0.048 0.000 1.077 170 N HN 0.290 nan 8.380 nan 0.000 0.462 171 P HA -0.203 nan 4.420 nan 0.000 0.217 171 P C 0.866 178.163 177.300 -0.004 0.000 1.148 171 P CA 1.507 64.582 63.100 -0.041 0.000 0.834 171 P CB 0.441 32.103 31.700 -0.062 0.000 0.783 172 Q N -0.490 119.309 119.800 -0.001 0.000 2.388 172 Q HA -0.034 4.305 4.340 -0.002 0.000 0.204 172 Q C 2.102 178.117 176.000 0.025 0.000 0.946 172 Q CA 1.527 57.334 55.803 0.007 0.000 0.880 172 Q CB -0.193 28.545 28.738 0.001 0.000 0.997 172 Q HN 0.213 nan 8.270 nan 0.000 0.552 173 T N -3.076 111.495 114.554 0.028 0.000 3.043 173 T HA -0.067 4.282 4.350 -0.002 0.000 0.263 173 T C 0.342 175.107 174.700 0.107 0.000 1.094 173 T CA 1.026 63.152 62.100 0.043 0.000 1.127 173 T CB -0.203 68.677 68.868 0.020 0.000 0.905 173 T HN 0.626 nan 8.240 nan 0.000 0.490 174 H N 0.115 119.159 119.070 -0.044 0.000 2.903 174 H HA -0.095 4.460 4.556 -0.002 0.000 0.285 174 H C -0.760 174.541 175.328 -0.045 0.000 1.231 174 H CA 0.429 56.447 56.048 -0.051 0.000 1.135 174 H CB -2.169 27.567 29.762 -0.042 0.000 1.328 174 H HN 0.545 nan 8.280 nan 0.000 0.388 175 L N 0.090 121.267 121.223 -0.077 0.000 2.301 175 L HA 0.467 4.805 4.340 -0.002 0.000 0.264 175 L C 0.434 177.240 176.870 -0.106 0.000 1.016 175 L CA -1.491 53.298 54.840 -0.085 0.000 0.821 175 L CB 1.360 43.403 42.059 -0.027 0.000 1.346 175 L HN -0.082 nan 8.230 nan 0.000 0.429 176 K N 1.331 121.677 120.400 -0.088 0.000 2.368 176 K HA 0.123 4.442 4.320 -0.002 0.000 0.282 176 K C -0.787 175.791 176.600 -0.036 0.000 1.035 176 K CA -0.094 56.146 56.287 -0.078 0.000 0.973 176 K CB 0.611 33.084 32.500 -0.044 0.000 0.957 176 K HN 0.402 nan 8.250 nan 0.000 0.474 177 D N 3.985 124.354 120.400 -0.051 0.000 2.441 177 D HA 0.210 4.849 4.640 -0.002 0.000 0.231 177 D C -1.847 174.447 176.300 -0.010 0.000 1.073 177 D CA -2.267 51.715 54.000 -0.031 0.000 0.850 177 D CB 1.543 42.312 40.800 -0.051 0.000 1.062 177 D HN 0.056 nan 8.370 nan 0.000 0.524 178 P HA -0.080 nan 4.420 nan 0.000 0.218 178 P C 0.825 178.158 177.300 0.056 0.000 1.148 178 P CA 0.666 63.768 63.100 0.004 0.000 0.822 178 P CB 0.612 32.240 31.700 -0.120 0.000 0.784 179 D N -1.230 119.178 120.400 0.014 0.000 2.097 179 D HA -0.117 4.522 4.640 -0.002 0.000 0.195 179 D C 1.981 178.293 176.300 0.020 0.000 0.989 179 D CA 1.200 55.206 54.000 0.010 0.000 0.827 179 D CB -0.590 40.211 40.800 0.002 0.000 0.966 179 D HN 0.135 nan 8.370 nan 0.000 0.456 180 M N 0.131 119.721 119.600 -0.017 0.000 2.073 180 M HA -0.192 4.287 4.480 -0.002 0.000 0.258 180 M C 2.359 178.588 176.300 -0.119 0.000 1.070 180 M CA 1.172 56.437 55.300 -0.059 0.000 1.103 180 M CB -0.269 32.266 32.600 -0.110 0.000 1.321 180 M HN -0.092 nan 8.290 nan 0.000 0.405 181 V N -1.216 118.578 119.914 -0.200 0.000 2.255 181 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 181 V C 1.675 177.501 176.094 -0.445 0.000 1.051 181 V CA 2.184 64.203 62.300 -0.469 0.000 1.018 181 V CB -0.756 30.803 31.823 -0.439 0.000 0.641 181 V HN 0.599 nan 8.190 nan 0.000 0.445 182 W N -0.363 120.950 121.300 0.022 0.000 2.770 182 W HA 0.050 4.708 4.660 -0.002 0.000 0.256 182 W C 2.147 178.702 176.519 0.061 0.000 1.291 182 W CA 0.643 58.067 57.345 0.132 0.000 1.396 182 W CB -0.190 29.326 29.460 0.092 0.000 1.114 182 W HN 0.290 nan 8.180 nan 0.000 0.637 183 D N -0.192 120.315 120.400 0.178 0.000 2.149 183 D HA -0.220 4.419 4.640 -0.002 0.000 0.201 183 D C 1.807 178.195 176.300 0.147 0.000 0.972 183 D CA 1.116 55.193 54.000 0.129 0.000 0.835 183 D CB -0.243 40.624 40.800 0.112 0.000 0.966 183 D HN 0.085 nan 8.370 nan 0.000 0.476 184 F N -0.389 119.552 119.950 -0.015 0.000 2.098 184 F HA -0.024 4.501 4.527 -0.002 0.000 0.294 184 F C 1.815 177.659 175.800 0.072 0.000 1.107 184 F CA 1.086 59.066 58.000 -0.032 0.000 1.234 184 F CB -0.427 38.471 39.000 -0.169 0.000 1.002 184 F HN -0.007 nan 8.300 nan 0.000 0.472 185 W N 1.408 122.667 121.300 -0.068 0.000 2.342 185 W HA -0.178 4.481 4.660 -0.002 0.000 0.297 185 W C 3.067 179.499 176.519 -0.144 0.000 1.213 185 W CA 1.989 59.232 57.345 -0.170 0.000 1.251 185 W CB -1.613 27.782 29.460 -0.107 0.000 1.136 185 W HN 0.288 nan 8.180 nan 0.000 0.526 186 S N 0.059 115.884 115.700 0.208 0.000 2.368 186 S HA -0.193 4.275 4.470 -0.002 0.000 0.225 186 S C 1.943 176.530 174.600 -0.022 0.000 1.030 186 S CA 1.398 59.648 58.200 0.084 0.000 0.999 186 S CB -1.047 62.218 63.200 0.108 0.000 0.844 186 S HN 0.264 nan 8.310 nan 0.000 0.459 187 L N 0.189 121.380 121.223 -0.053 0.000 2.313 187 L HA 0.153 4.492 4.340 -0.002 0.000 0.214 187 L C 0.822 177.598 176.870 -0.156 0.000 1.119 187 L CA 0.470 55.258 54.840 -0.085 0.000 0.809 187 L CB -0.185 41.836 42.059 -0.063 0.000 0.933 187 L HN 0.152 nan 8.230 nan 0.000 0.449 188 R N -0.183 120.167 120.500 -0.249 0.000 2.587 188 R HA 0.248 4.587 4.340 -0.002 0.000 0.283 188 R C -2.037 174.169 176.300 -0.157 0.000 1.472 188 R CA -2.007 53.949 56.100 -0.241 0.000 1.578 188 R CB 0.215 30.252 30.300 -0.439 0.000 1.130 188 R HN -0.085 nan 8.270 nan 0.000 0.602 189 P HA -0.197 nan 4.420 nan 0.000 0.222 189 P C 1.172 178.404 177.300 -0.114 0.000 1.142 189 P CA 1.013 64.031 63.100 -0.136 0.000 0.788 189 P CB 0.339 31.963 31.700 -0.127 0.000 0.767 190 E N -0.026 120.123 120.200 -0.085 0.000 2.265 190 E HA -0.138 4.210 4.350 -0.002 0.000 0.196 190 E C 1.284 177.846 176.600 -0.063 0.000 0.996 190 E CA 1.490 57.852 56.400 -0.064 0.000 0.832 190 E CB -1.115 28.566 29.700 -0.033 0.000 0.756 190 E HN 0.309 nan 8.360 nan 0.000 0.491 191 S N 1.554 117.213 115.700 -0.068 0.000 2.428 191 S HA -0.023 4.446 4.470 -0.002 0.000 0.230 191 S C 2.199 176.723 174.600 -0.126 0.000 1.014 191 S CA 0.600 58.762 58.200 -0.064 0.000 0.957 191 S CB -0.593 62.600 63.200 -0.012 0.000 0.784 191 S HN 0.150 nan 8.310 nan 0.000 0.499 192 L N 1.325 122.472 121.223 -0.127 0.000 2.030 192 L HA -0.342 3.997 4.340 -0.002 0.000 0.222 192 L C 2.709 179.618 176.870 0.065 0.000 1.082 192 L CA 2.354 57.155 54.840 -0.065 0.000 0.785 192 L CB -0.940 41.067 42.059 -0.087 0.000 0.895 192 L HN 0.491 nan 8.230 nan 0.000 0.439 193 H N -1.168 117.841 119.070 -0.102 0.000 2.289 193 H HA -0.234 4.320 4.556 -0.002 0.000 0.296 193 H C 2.487 177.673 175.328 -0.236 0.000 1.091 193 H CA 1.503 57.464 56.048 -0.145 0.000 1.274 193 H CB 0.263 29.910 29.762 -0.191 0.000 1.364 193 H HN 0.294 nan 8.280 nan 0.000 0.490 194 Q N 0.324 119.952 119.800 -0.286 0.000 2.119 194 Q HA -0.094 4.244 4.340 -0.002 0.000 0.201 194 Q C 2.614 178.482 176.000 -0.220 0.000 0.972 194 Q CA 0.925 56.395 55.803 -0.555 0.000 0.847 194 Q CB -0.218 27.793 28.738 -1.212 0.000 0.903 194 Q HN 0.369 nan 8.270 nan 0.000 0.433 195 V N 0.591 120.463 119.914 -0.070 0.000 2.392 195 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 195 V C 2.268 178.606 176.094 0.406 0.000 1.059 195 V CA 2.001 64.347 62.300 0.077 0.000 1.051 195 V CB -0.521 31.162 31.823 -0.234 0.000 0.658 195 V HN 0.278 nan 8.190 nan 0.000 0.455 196 S N -0.544 115.364 115.700 0.347 0.000 2.371 196 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 196 S C 1.748 176.609 174.600 0.434 0.000 1.029 196 S CA 1.501 60.003 58.200 0.504 0.000 0.978 196 S CB -0.390 63.170 63.200 0.600 0.000 0.833 196 S HN 0.596 nan 8.310 nan 0.000 0.466 197 F N 2.608 122.468 119.950 -0.150 0.000 2.113 197 F HA -0.006 4.520 4.527 -0.002 0.000 0.297 197 F C 1.910 177.731 175.800 0.035 0.000 1.103 197 F CA 0.765 58.608 58.000 -0.262 0.000 1.248 197 F CB -0.693 37.981 39.000 -0.544 0.000 0.999 197 F HN 0.138 nan 8.300 nan 0.000 0.475 198 L N -0.091 121.383 121.223 0.419 0.000 2.043 198 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 198 L C 1.657 178.597 176.870 0.117 0.000 1.075 198 L CA 1.978 56.981 54.840 0.271 0.000 0.752 198 L CB -1.361 40.813 42.059 0.193 0.000 0.891 198 L HN 0.131 nan 8.230 nan 0.000 0.432 199 F N -0.271 119.826 119.950 0.245 0.000 2.769 199 F HA 0.164 4.690 4.527 -0.002 0.000 0.304 199 F C 1.544 177.450 175.800 0.177 0.000 1.158 199 F CA 0.188 58.321 58.000 0.221 0.000 1.398 199 F CB -0.746 38.407 39.000 0.254 0.000 1.094 199 F HN 0.158 nan 8.300 nan 0.000 0.553 200 S N -1.389 114.478 115.700 0.277 0.000 2.707 200 S HA 0.142 4.611 4.470 -0.002 0.000 0.276 200 S C 1.022 175.667 174.600 0.074 0.000 1.179 200 S CA -0.805 57.496 58.200 0.168 0.000 0.992 200 S CB 0.840 64.148 63.200 0.179 0.000 1.030 200 S HN 0.091 nan 8.310 nan 0.000 0.554 201 D N 0.495 120.909 120.400 0.024 0.000 2.271 201 D HA -0.097 4.542 4.640 -0.002 0.000 0.207 201 D C 1.609 177.914 176.300 0.009 0.000 0.983 201 D CA 0.842 54.848 54.000 0.011 0.000 0.878 201 D CB -0.172 40.620 40.800 -0.012 0.000 0.920 201 D HN 0.367 nan 8.370 nan 0.000 0.479 202 R N 0.310 120.794 120.500 -0.028 0.000 2.307 202 R HA 0.058 4.396 4.340 -0.002 0.000 0.199 202 R C 2.133 178.494 176.300 0.102 0.000 1.000 202 R CA 0.455 56.552 56.100 -0.005 0.000 1.023 202 R CB -0.737 29.430 30.300 -0.221 0.000 0.908 202 R HN 0.214 nan 8.270 nan 0.000 0.473 203 G N 0.822 109.675 108.800 0.088 0.000 2.422 203 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.218 203 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.218 203 G C 0.808 175.753 174.900 0.076 0.000 1.140 203 G CA 0.250 45.407 45.100 0.096 0.000 0.775 203 G HN 0.257 nan 8.290 nan 0.000 0.545 204 I N 2.435 123.040 120.570 0.058 0.000 2.668 204 I HA 0.252 4.420 4.170 -0.002 0.000 0.276 204 I C -2.359 173.789 176.117 0.051 0.000 1.139 204 I CA -2.134 59.192 61.300 0.043 0.000 1.133 204 I CB 2.000 40.005 38.000 0.007 0.000 1.327 204 I HN -0.093 nan 8.210 nan 0.000 0.520 205 P HA -0.029 nan 4.420 nan 0.000 0.271 205 P C -0.567 176.782 177.300 0.081 0.000 1.233 205 P CA -0.065 63.097 63.100 0.104 0.000 0.789 205 P CB 1.061 32.851 31.700 0.150 0.000 0.951 206 D N 0.397 120.872 120.400 0.124 0.000 2.468 206 D HA 0.363 5.002 4.640 -0.002 0.000 0.218 206 D C 0.864 177.301 176.300 0.229 0.000 1.155 206 D CA 0.546 54.649 54.000 0.172 0.000 0.924 206 D CB -0.759 40.147 40.800 0.176 0.000 1.029 206 D HN 0.652 nan 8.370 nan 0.000 0.515 207 G N 3.669 112.562 108.800 0.155 0.000 2.796 207 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.226 207 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.226 207 G C 0.655 175.375 174.900 -0.299 0.000 1.381 207 G CA -0.408 44.612 45.100 -0.133 0.000 0.867 207 G HN 0.625 nan 8.290 nan 0.000 0.552 208 H N 0.272 119.144 119.070 -0.331 0.000 2.551 208 H HA 0.122 4.676 4.556 -0.002 0.000 0.266 208 H C 2.653 177.636 175.328 -0.575 0.000 0.964 208 H CA 1.076 56.651 56.048 -0.789 0.000 1.180 208 H CB 0.222 28.891 29.762 -1.821 0.000 1.408 208 H HN 0.508 nan 8.280 nan 0.000 0.563 209 R N 0.266 120.593 120.500 -0.289 0.000 2.240 209 R HA 0.004 4.342 4.340 -0.002 0.000 0.203 209 R C 0.206 176.316 176.300 -0.317 0.000 1.011 209 R CA 0.442 56.391 56.100 -0.252 0.000 1.007 209 R CB 0.277 30.304 30.300 -0.455 0.000 0.911 209 R HN 0.317 nan 8.270 nan 0.000 0.468 210 H N 0.551 119.655 119.070 0.056 0.000 2.539 210 H HA 0.236 4.791 4.556 -0.002 0.000 0.293 210 H C -0.024 175.393 175.328 0.148 0.000 1.156 210 H CA 0.019 56.111 56.048 0.072 0.000 1.012 210 H CB -0.063 29.723 29.762 0.040 0.000 1.600 210 H HN 0.180 nan 8.280 nan 0.000 0.538 211 M N -1.415 118.386 119.600 0.334 0.000 2.484 211 M HA 0.476 4.955 4.480 -0.002 0.000 0.289 211 M C -1.505 175.094 176.300 0.498 0.000 1.206 211 M CA -0.960 54.557 55.300 0.362 0.000 0.892 211 M CB 2.837 35.623 32.600 0.311 0.000 1.712 211 M HN -0.292 nan 8.290 nan 0.000 0.462 212 D N 1.617 122.218 120.400 0.335 0.000 2.344 212 D HA 0.587 5.225 4.640 -0.002 0.000 0.244 212 D C -0.165 176.045 176.300 -0.151 0.000 1.134 212 D CA 0.374 54.430 54.000 0.094 0.000 0.930 212 D CB 1.741 42.438 40.800 -0.173 0.000 1.175 212 D HN 0.855 nan 8.370 nan 0.000 0.437 213 G N 0.291 108.612 108.800 -0.799 0.000 2.452 213 G HA2 0.562 4.520 3.960 -0.002 0.000 0.324 213 G HA3 0.562 4.520 3.960 -0.002 0.000 0.324 213 G C -1.570 172.287 174.900 -1.739 0.000 1.214 213 G CA -0.422 43.797 45.100 -1.468 0.000 0.947 213 G HN 0.304 nan 8.290 nan 0.000 0.478 214 Y N -0.017 119.864 120.300 -0.697 0.000 2.492 214 Y HA 0.472 5.021 4.550 -0.002 0.000 0.346 214 Y C 1.245 177.084 175.900 -0.101 0.000 0.997 214 Y CA -0.309 57.595 58.100 -0.327 0.000 1.025 214 Y CB 2.582 40.928 38.460 -0.191 0.000 1.263 214 Y HN 0.621 nan 8.280 nan 0.000 0.454 215 G N 0.227 109.163 108.800 0.228 0.000 2.422 215 G HA2 0.040 3.998 3.960 -0.002 0.000 0.218 215 G HA3 0.040 3.998 3.960 -0.002 0.000 0.218 215 G C 0.927 175.919 174.900 0.152 0.000 1.140 215 G CA 1.132 46.441 45.100 0.348 0.000 0.775 215 G HN 0.727 nan 8.290 nan 0.000 0.545 216 S N -1.301 114.371 115.700 -0.046 0.000 3.186 216 S HA -0.210 4.259 4.470 -0.002 0.000 0.249 216 S C 0.792 175.160 174.600 -0.387 0.000 1.453 216 S CA 0.947 58.976 58.200 -0.284 0.000 3.213 216 S CB -1.332 61.627 63.200 -0.402 0.000 0.764 216 S HN 0.665 nan 8.310 nan 0.000 0.474 217 H N 2.361 121.264 119.070 -0.279 0.000 2.757 217 H HA 0.302 4.857 4.556 -0.002 0.000 0.370 217 H C 0.527 175.439 175.328 -0.694 0.000 1.172 217 H CA 1.069 56.814 56.048 -0.505 0.000 1.426 217 H CB 0.057 29.396 29.762 -0.705 0.000 1.438 217 H HN 0.433 nan 8.280 nan 0.000 0.612 218 T N 2.782 117.071 114.554 -0.440 0.000 2.909 218 T HA 0.355 4.704 4.350 -0.002 0.000 0.289 218 T C 0.051 174.470 174.700 -0.469 0.000 1.005 218 T CA -0.115 61.769 62.100 -0.360 0.000 1.084 218 T CB 0.244 69.103 68.868 -0.014 0.000 0.975 218 T HN 0.242 nan 8.240 nan 0.000 0.509 219 F N 0.621 120.617 119.950 0.076 0.000 2.679 219 F HA 0.601 5.127 4.527 -0.002 0.000 0.341 219 F C 0.313 176.265 175.800 0.253 0.000 1.095 219 F CA -1.275 56.808 58.000 0.138 0.000 1.004 219 F CB 1.762 40.840 39.000 0.129 0.000 1.388 219 F HN 0.247 nan 8.300 nan 0.000 0.505 220 K N 1.901 122.561 120.400 0.434 0.000 2.358 220 K HA 0.583 4.902 4.320 -0.002 0.000 0.260 220 K C -1.749 174.944 176.600 0.156 0.000 0.956 220 K CA -0.346 56.103 56.287 0.270 0.000 0.834 220 K CB 0.932 33.577 32.500 0.242 0.000 1.102 220 K HN 0.595 nan 8.250 nan 0.000 0.431 221 L N 4.211 125.486 121.223 0.087 0.000 2.325 221 L HA 0.504 4.843 4.340 -0.002 0.000 0.279 221 L C -0.721 176.152 176.870 0.005 0.000 1.054 221 L CA -1.149 53.726 54.840 0.060 0.000 0.804 221 L CB 1.828 43.928 42.059 0.067 0.000 1.200 221 L HN 0.377 nan 8.230 nan 0.000 0.436 222 V N 2.116 122.031 119.914 0.000 0.000 2.525 222 V HA 0.271 4.390 4.120 -0.002 0.000 0.299 222 V C -0.298 175.790 176.094 -0.009 0.000 1.034 222 V CA -0.944 61.328 62.300 -0.048 0.000 0.863 222 V CB 1.740 33.539 31.823 -0.040 0.000 0.999 222 V HN 0.902 nan 8.190 nan 0.000 0.423 223 N N 4.145 122.835 118.700 -0.018 0.000 2.405 223 N HA 0.484 5.223 4.740 -0.002 0.000 0.269 223 N C 1.158 176.661 175.510 -0.012 0.000 1.249 223 N CA -0.041 53.006 53.050 -0.005 0.000 0.974 223 N CB 0.978 39.455 38.487 -0.016 0.000 1.204 223 N HN 0.550 nan 8.380 nan 0.000 0.565 224 A N -0.955 121.860 122.820 -0.009 0.000 2.131 224 A HA -0.134 4.184 4.320 -0.002 0.000 0.220 224 A C 0.835 178.412 177.584 -0.012 0.000 1.158 224 A CA 1.379 53.411 52.037 -0.008 0.000 0.665 224 A CB -0.620 18.377 19.000 -0.005 0.000 0.795 224 A HN 0.716 nan 8.150 nan 0.000 0.460 225 D N -1.296 119.092 120.400 -0.019 0.000 2.340 225 D HA 0.272 4.911 4.640 -0.002 0.000 0.217 225 D C 1.292 177.581 176.300 -0.018 0.000 1.081 225 D CA 0.904 54.892 54.000 -0.020 0.000 0.842 225 D CB 0.093 40.877 40.800 -0.028 0.000 0.934 225 D HN 0.541 nan 8.370 nan 0.000 0.511 226 G N 1.638 110.430 108.800 -0.013 0.000 2.143 226 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.248 226 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.248 226 G C 0.018 174.901 174.900 -0.028 0.000 0.991 226 G CA -0.131 44.974 45.100 0.009 0.000 0.689 226 G HN 0.362 nan 8.290 nan 0.000 0.522 227 E N 0.482 120.634 120.200 -0.081 0.000 2.229 227 E HA 0.580 4.929 4.350 -0.002 0.000 0.283 227 E C 0.560 177.015 176.600 -0.242 0.000 1.030 227 E CA 0.226 56.539 56.400 -0.146 0.000 0.836 227 E CB 1.260 30.906 29.700 -0.090 0.000 1.068 227 E HN 0.592 nan 8.360 nan 0.000 0.401 228 A N 2.737 125.274 122.820 -0.472 0.000 2.311 228 A HA 0.753 5.072 4.320 -0.002 0.000 0.334 228 A C -0.596 176.873 177.584 -0.193 0.000 1.139 228 A CA -0.623 51.101 52.037 -0.521 0.000 0.830 228 A CB 1.017 19.285 19.000 -1.220 0.000 1.234 228 A HN 0.397 nan 8.150 nan 0.000 0.483 229 V N -1.376 118.545 119.914 0.012 0.000 3.077 229 V HA 0.480 4.599 4.120 -0.002 0.000 0.299 229 V C -1.395 174.706 176.094 0.012 0.000 1.276 229 V CA -1.018 61.344 62.300 0.104 0.000 0.993 229 V CB 0.636 32.509 31.823 0.084 0.000 1.076 229 V HN 0.775 nan 8.190 nan 0.000 0.434 230 Y N 1.665 122.054 120.300 0.148 0.000 2.316 230 Y HA 0.819 5.368 4.550 -0.002 0.000 0.324 230 Y C 0.775 176.795 175.900 0.201 0.000 1.267 230 Y CA -0.068 58.120 58.100 0.148 0.000 1.311 230 Y CB 1.595 40.130 38.460 0.126 0.000 1.267 230 Y HN 1.261 nan 8.280 nan 0.000 0.516 231 C N -0.015 119.530 119.300 0.408 0.000 3.295 231 C HA 0.778 5.237 4.460 -0.002 0.000 0.341 231 C C -1.771 173.073 174.990 -0.243 0.000 1.418 231 C CA -1.365 57.738 59.018 0.141 0.000 1.240 231 C CB 1.856 29.511 27.740 -0.140 0.000 1.562 231 C HN 0.818 nan 8.230 nan 0.000 0.457 232 K N 0.702 120.855 120.400 -0.412 0.000 2.535 232 K HA 0.577 4.896 4.320 -0.002 0.000 0.250 232 K C -1.835 174.550 176.600 -0.357 0.000 0.948 232 K CA -0.110 55.879 56.287 -0.498 0.000 0.796 232 K CB 1.822 33.820 32.500 -0.836 0.000 1.216 232 K HN 0.618 nan 8.250 nan 0.000 0.432 233 F N 2.563 122.492 119.950 -0.036 0.000 2.394 233 F HA 0.319 4.845 4.527 -0.002 0.000 0.340 233 F C 0.797 176.542 175.800 -0.092 0.000 1.105 233 F CA -0.085 57.947 58.000 0.053 0.000 1.124 233 F CB 0.830 39.920 39.000 0.150 0.000 1.145 233 F HN 0.265 nan 8.300 nan 0.000 0.505 234 H N 3.085 122.443 119.070 0.479 0.000 2.782 234 H HA 0.254 4.808 4.556 -0.002 0.000 0.347 234 H C -1.537 174.040 175.328 0.415 0.000 1.038 234 H CA -0.754 55.476 56.048 0.304 0.000 1.255 234 H CB 1.834 31.736 29.762 0.234 0.000 1.623 234 H HN 0.595 nan 8.280 nan 0.000 0.525 235 Y N 0.225 120.597 120.300 0.121 0.000 2.488 235 Y HA 0.421 4.969 4.550 -0.002 0.000 0.330 235 Y C -0.288 175.775 175.900 0.271 0.000 1.013 235 Y CA -1.257 56.951 58.100 0.181 0.000 1.304 235 Y CB 0.314 38.760 38.460 -0.023 0.000 1.098 235 Y HN 0.199 nan 8.280 nan 0.000 0.498 236 K N 1.438 122.094 120.400 0.426 0.000 2.218 236 K HA 0.273 4.592 4.320 -0.002 0.000 0.276 236 K C 0.427 177.275 176.600 0.413 0.000 1.022 236 K CA -0.645 55.850 56.287 0.346 0.000 0.946 236 K CB 1.256 33.891 32.500 0.224 0.000 1.000 236 K HN 0.725 nan 8.250 nan 0.000 0.468 237 T N 1.138 115.875 114.554 0.305 0.000 2.946 237 T HA -0.044 4.305 4.350 -0.002 0.000 0.311 237 T C 0.412 175.026 174.700 -0.145 0.000 1.063 237 T CA -0.068 61.913 62.100 -0.197 0.000 1.139 237 T CB 0.248 69.105 68.868 -0.017 0.000 0.994 237 T HN 0.437 nan 8.240 nan 0.000 0.547 238 D N 2.965 123.179 120.400 -0.310 0.000 2.360 238 D HA 0.076 4.715 4.640 -0.002 0.000 0.210 238 D C 1.534 177.776 176.300 -0.096 0.000 1.047 238 D CA 0.375 54.301 54.000 -0.123 0.000 0.854 238 D CB 0.402 41.137 40.800 -0.109 0.000 0.936 238 D HN 0.552 nan 8.370 nan 0.000 0.514 239 Q N 0.268 119.982 119.800 -0.143 0.000 2.403 239 Q HA 0.355 4.694 4.340 -0.002 0.000 0.203 239 Q C 0.603 176.694 176.000 0.152 0.000 0.932 239 Q CA 0.120 55.922 55.803 -0.001 0.000 0.945 239 Q CB 0.710 29.398 28.738 -0.084 0.000 1.045 239 Q HN 0.169 nan 8.270 nan 0.000 0.511 240 G N 0.797 109.654 108.800 0.095 0.000 2.862 240 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.686 240 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.686 240 G C -0.718 174.261 174.900 0.132 0.000 1.134 240 G CA -0.985 44.168 45.100 0.088 0.000 0.791 240 G HN 0.103 nan 8.290 nan 0.000 0.592 241 I N 2.691 123.322 120.570 0.101 0.000 2.578 241 I HA 0.208 4.376 4.170 -0.002 0.000 0.286 241 I C 0.620 176.761 176.117 0.040 0.000 1.126 241 I CA 0.368 61.739 61.300 0.118 0.000 1.380 241 I CB 0.963 39.032 38.000 0.114 0.000 1.408 241 I HN 0.402 nan 8.210 nan 0.000 0.532 242 K N 7.186 127.609 120.400 0.038 0.000 2.502 242 K HA 0.413 4.732 4.320 -0.002 0.000 0.254 242 K C -0.968 175.646 176.600 0.023 0.000 0.947 242 K CA -0.506 55.730 56.287 -0.085 0.000 0.834 242 K CB 1.443 33.669 32.500 -0.457 0.000 1.112 242 K HN 0.485 nan 8.250 nan 0.000 0.427 243 N N 3.311 122.019 118.700 0.012 0.000 2.453 243 N HA 0.476 5.215 4.740 -0.002 0.000 0.290 243 N C -0.176 175.335 175.510 0.003 0.000 1.250 243 N CA -0.659 52.410 53.050 0.032 0.000 0.815 243 N CB 1.360 39.864 38.487 0.028 0.000 1.381 243 N HN 0.350 nan 8.380 nan 0.000 0.510 244 L N 0.480 121.701 121.223 -0.004 0.000 2.416 244 L HA 0.363 4.702 4.340 -0.002 0.000 0.262 244 L C 0.981 177.837 176.870 -0.023 0.000 1.093 244 L CA -0.535 54.284 54.840 -0.035 0.000 0.801 244 L CB 0.991 42.999 42.059 -0.086 0.000 1.191 244 L HN 0.638 nan 8.230 nan 0.000 0.459 245 S N -0.240 115.443 115.700 -0.028 0.000 2.646 245 S HA 0.240 4.709 4.470 -0.002 0.000 0.276 245 S C 0.818 175.413 174.600 -0.007 0.000 1.222 245 S CA -0.933 57.261 58.200 -0.010 0.000 1.014 245 S CB 1.691 64.886 63.200 -0.008 0.000 0.991 245 S HN 0.310 nan 8.310 nan 0.000 0.533 246 V N 1.409 121.332 119.914 0.015 0.000 2.828 246 V HA -0.107 4.012 4.120 -0.002 0.000 0.260 246 V C 2.531 178.635 176.094 0.017 0.000 1.101 246 V CA 1.831 64.145 62.300 0.024 0.000 1.123 246 V CB -1.037 30.817 31.823 0.053 0.000 0.704 246 V HN 0.847 nan 8.190 nan 0.000 0.493 247 E N -0.020 120.186 120.200 0.010 0.000 2.024 247 E HA -0.116 4.232 4.350 -0.002 0.000 0.190 247 E C 1.996 178.593 176.600 -0.006 0.000 0.974 247 E CA 1.076 57.482 56.400 0.011 0.000 0.810 247 E CB -0.198 29.509 29.700 0.012 0.000 0.775 247 E HN 0.585 nan 8.360 nan 0.000 0.453 248 D N 1.009 121.393 120.400 -0.028 0.000 2.097 248 D HA -0.146 4.492 4.640 -0.002 0.000 0.195 248 D C 1.833 178.075 176.300 -0.097 0.000 0.989 248 D CA 1.332 55.296 54.000 -0.060 0.000 0.827 248 D CB -0.288 40.466 40.800 -0.077 0.000 0.966 248 D HN 0.135 nan 8.370 nan 0.000 0.456 249 A N 1.228 123.989 122.820 -0.098 0.000 1.997 249 A HA -0.153 4.166 4.320 -0.002 0.000 0.221 249 A C 2.297 179.839 177.584 -0.070 0.000 1.172 249 A CA 2.395 54.362 52.037 -0.115 0.000 0.645 249 A CB -0.547 18.408 19.000 -0.075 0.000 0.813 249 A HN 0.285 nan 8.150 nan 0.000 0.454 250 A N -1.213 121.596 122.820 -0.019 0.000 2.021 250 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 250 A C 2.177 179.814 177.584 0.088 0.000 1.163 250 A CA 1.163 53.221 52.037 0.035 0.000 0.676 250 A CB -0.335 18.694 19.000 0.049 0.000 0.818 250 A HN 0.530 nan 8.150 nan 0.000 0.453 251 R N -0.239 120.275 120.500 0.025 0.000 2.062 251 R HA 0.047 4.385 4.340 -0.002 0.000 0.229 251 R C 1.858 178.003 176.300 -0.258 0.000 1.128 251 R CA 1.196 57.286 56.100 -0.016 0.000 0.960 251 R CB -0.351 29.932 30.300 -0.029 0.000 0.855 251 R HN 0.494 nan 8.270 nan 0.000 0.432 252 L N 0.465 121.570 121.223 -0.198 0.000 2.127 252 L HA -0.138 4.201 4.340 -0.002 0.000 0.211 252 L C 2.608 179.384 176.870 -0.157 0.000 1.089 252 L CA 1.139 55.847 54.840 -0.220 0.000 0.757 252 L CB -0.565 41.288 42.059 -0.343 0.000 0.899 252 L HN 0.321 nan 8.230 nan 0.000 0.434 253 A N 0.416 123.183 122.820 -0.088 0.000 2.032 253 A HA -0.258 4.061 4.320 -0.002 0.000 0.221 253 A C 1.892 179.507 177.584 0.052 0.000 1.165 253 A CA 2.280 54.315 52.037 -0.003 0.000 0.645 253 A CB -0.787 18.234 19.000 0.035 0.000 0.807 253 A HN 0.786 nan 8.150 nan 0.000 0.453 254 H N -3.723 115.347 119.070 -0.001 0.000 2.788 254 H HA 0.358 4.912 4.556 -0.002 0.000 0.262 254 H C 1.541 176.877 175.328 0.014 0.000 0.968 254 H CA 0.459 56.511 56.048 0.007 0.000 1.218 254 H CB -0.132 29.633 29.762 0.004 0.000 1.443 254 H HN 0.432 nan 8.280 nan 0.000 0.478 255 E N 0.091 119.956 120.200 -0.558 0.000 2.152 255 E HA -0.059 4.289 4.350 -0.002 0.000 0.192 255 E C -0.179 176.361 176.600 -0.100 0.000 0.983 255 E CA 1.115 57.324 56.400 -0.318 0.000 0.818 255 E CB 0.317 29.800 29.700 -0.361 0.000 0.758 255 E HN 0.395 nan 8.360 nan 0.000 0.467 256 D N -1.202 119.160 120.400 -0.063 0.000 2.752 256 D HA 0.121 4.760 4.640 -0.002 0.000 0.242 256 D C -2.344 173.987 176.300 0.052 0.000 1.295 256 D CA -1.611 52.403 54.000 0.024 0.000 0.846 256 D CB 0.952 41.808 40.800 0.094 0.000 1.454 256 D HN -0.252 nan 8.370 nan 0.000 0.535 257 P HA -0.034 nan 4.420 nan 0.000 0.223 257 P C 0.054 177.395 177.300 0.068 0.000 1.144 257 P CA 0.913 64.041 63.100 0.047 0.000 0.783 257 P CB 0.298 32.021 31.700 0.039 0.000 0.771 258 D N -2.746 117.694 120.400 0.067 0.000 2.463 258 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 258 D C 1.213 177.567 176.300 0.090 0.000 1.174 258 D CA -0.447 53.594 54.000 0.069 0.000 0.829 258 D CB -0.607 40.204 40.800 0.018 0.000 0.993 258 D HN 0.172 nan 8.370 nan 0.000 0.497 259 Y N 2.233 122.518 120.300 -0.024 0.000 2.096 259 Y HA -0.314 4.234 4.550 -0.003 0.000 0.278 259 Y C 2.245 178.099 175.900 -0.077 0.000 1.192 259 Y CA 2.369 60.441 58.100 -0.046 0.000 1.143 259 Y CB -0.257 38.169 38.460 -0.056 0.000 0.963 259 Y HN 0.090 nan 8.280 nan 0.000 0.505 260 G N -0.053 108.773 108.800 0.044 0.000 2.404 260 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.215 260 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.215 260 G C 1.708 176.566 174.900 -0.070 0.000 1.174 260 G CA 0.981 45.923 45.100 -0.264 0.000 0.780 260 G HN 0.461 nan 8.290 nan 0.000 0.537 261 L N -0.121 121.175 121.223 0.123 0.000 1.956 261 L HA -0.159 4.179 4.340 -0.002 0.000 0.216 261 L C 2.984 179.917 176.870 0.105 0.000 1.073 261 L CA 1.935 56.877 54.840 0.170 0.000 0.762 261 L CB -0.398 41.724 42.059 0.104 0.000 0.889 261 L HN 0.212 nan 8.230 nan 0.000 0.433 262 R N -0.052 120.449 120.500 0.002 0.000 2.096 262 R HA -0.251 4.087 4.340 -0.002 0.000 0.240 262 R C 2.144 178.424 176.300 -0.032 0.000 1.139 262 R CA 2.222 58.302 56.100 -0.033 0.000 0.952 262 R CB -0.494 29.751 30.300 -0.091 0.000 0.854 262 R HN 0.474 nan 8.270 nan 0.000 0.436 263 D N 0.374 120.666 120.400 -0.179 0.000 2.087 263 D HA -0.208 4.431 4.640 -0.002 0.000 0.192 263 D C 1.984 178.254 176.300 -0.051 0.000 0.993 263 D CA 1.369 55.241 54.000 -0.214 0.000 0.828 263 D CB -0.168 40.367 40.800 -0.443 0.000 0.968 263 D HN 0.237 nan 8.370 nan 0.000 0.448 264 L N 0.154 121.379 121.223 0.004 0.000 1.990 264 L HA -0.146 4.193 4.340 -0.002 0.000 0.213 264 L C 2.454 179.426 176.870 0.169 0.000 1.072 264 L CA 1.675 56.581 54.840 0.110 0.000 0.755 264 L CB -1.317 40.884 42.059 0.237 0.000 0.889 264 L HN 0.080 nan 8.230 nan 0.000 0.432 265 F N 0.570 120.568 119.950 0.080 0.000 2.025 265 F HA -0.322 4.205 4.527 -0.002 0.000 0.297 265 F C 2.419 178.256 175.800 0.062 0.000 1.132 265 F CA 2.208 60.264 58.000 0.093 0.000 1.191 265 F CB -0.624 38.427 39.000 0.085 0.000 0.963 265 F HN 0.252 nan 8.300 nan 0.000 0.481 266 N N 0.775 119.708 118.700 0.388 0.000 2.036 266 N HA -0.243 4.496 4.740 -0.002 0.000 0.195 266 N C 2.001 177.556 175.510 0.076 0.000 1.037 266 N CA 1.818 55.005 53.050 0.227 0.000 0.855 266 N CB -1.192 37.368 38.487 0.122 0.000 1.033 266 N HN 0.438 nan 8.380 nan 0.000 0.423 267 A N 1.272 124.113 122.820 0.035 0.000 1.884 267 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 267 A C 2.430 179.997 177.584 -0.029 0.000 1.197 267 A CA 1.463 53.492 52.037 -0.013 0.000 0.637 267 A CB -0.892 18.099 19.000 -0.016 0.000 0.827 267 A HN 0.288 nan 8.150 nan 0.000 0.450 268 I N -0.620 119.961 120.570 0.019 0.000 2.163 268 I HA -0.259 3.910 4.170 -0.002 0.000 0.240 268 I C 2.995 179.109 176.117 -0.005 0.000 1.081 268 I CA 1.000 62.346 61.300 0.076 0.000 1.353 268 I CB -0.418 37.631 38.000 0.081 0.000 1.054 268 I HN 0.377 nan 8.210 nan 0.000 0.407 269 A N 0.306 123.067 122.820 -0.098 0.000 1.997 269 A HA -0.256 4.063 4.320 -0.002 0.000 0.221 269 A C 2.045 179.604 177.584 -0.042 0.000 1.172 269 A CA 2.398 54.386 52.037 -0.080 0.000 0.645 269 A CB -1.155 17.855 19.000 0.018 0.000 0.813 269 A HN 0.553 nan 8.150 nan 0.000 0.454 270 T N -4.479 110.038 114.554 -0.061 0.000 3.264 270 T HA 0.444 4.793 4.350 -0.002 0.000 0.257 270 T C 1.214 175.795 174.700 -0.198 0.000 0.976 270 T CA 0.853 62.900 62.100 -0.089 0.000 0.908 270 T CB -0.305 68.529 68.868 -0.056 0.000 1.082 270 T HN 1.678 nan 8.240 nan 0.000 0.567 271 G N 2.009 110.617 108.800 -0.320 0.000 2.205 271 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.269 271 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.269 271 G C 0.291 174.590 174.900 -1.002 0.000 0.977 271 G CA 0.274 44.928 45.100 -0.743 0.000 0.652 271 G HN 0.752 nan 8.290 nan 0.000 0.539 272 N N 0.609 118.980 118.700 -0.548 0.000 2.968 272 N HA 0.372 5.111 4.740 -0.002 0.000 0.271 272 N C -0.103 175.261 175.510 -0.243 0.000 1.174 272 N CA -0.594 52.252 53.050 -0.341 0.000 1.096 272 N CB -0.381 38.008 38.487 -0.162 0.000 1.403 272 N HN 0.281 nan 8.380 nan 0.000 0.522 273 Y N 1.696 121.993 120.300 -0.007 0.000 2.442 273 Y HA 0.269 4.818 4.550 -0.002 0.000 0.330 273 Y C -1.564 174.314 175.900 -0.036 0.000 1.129 273 Y CA -2.301 55.797 58.100 -0.003 0.000 1.365 273 Y CB -0.213 38.254 38.460 0.013 0.000 1.233 273 Y HN 0.400 nan 8.280 nan 0.000 0.529 274 P HA 0.422 nan 4.420 nan 0.000 0.279 274 P C -0.859 176.385 177.300 -0.092 0.000 1.252 274 P CA -0.617 62.424 63.100 -0.098 0.000 0.811 274 P CB 1.644 33.289 31.700 -0.090 0.000 1.035 275 S N -0.839 114.613 115.700 -0.414 0.000 2.671 275 S HA 0.766 5.235 4.470 -0.002 0.000 0.277 275 S C -1.819 172.584 174.600 -0.329 0.000 1.165 275 S CA -0.782 57.356 58.200 -0.102 0.000 0.822 275 S CB 1.446 64.641 63.200 -0.008 0.000 1.150 275 S HN 0.527 nan 8.310 nan 0.000 0.479 276 W N 0.385 121.794 121.300 0.182 0.000 3.274 276 W HA 0.389 5.047 4.660 -0.002 0.000 0.327 276 W C -1.152 175.487 176.519 0.199 0.000 1.172 276 W CA -0.623 56.863 57.345 0.236 0.000 1.217 276 W CB 2.367 32.033 29.460 0.344 0.000 1.376 276 W HN 0.659 nan 8.180 nan 0.000 0.507 277 T N 3.481 118.267 114.554 0.386 0.000 2.771 277 T HA 0.278 4.627 4.350 -0.002 0.000 0.291 277 T C -0.440 174.418 174.700 0.264 0.000 0.954 277 T CA -0.403 61.828 62.100 0.218 0.000 1.045 277 T CB 1.088 70.038 68.868 0.137 0.000 0.917 277 T HN 0.201 nan 8.240 nan 0.000 0.484 278 L N 5.446 126.768 121.223 0.166 0.000 2.255 278 L HA 0.504 4.842 4.340 -0.002 0.000 0.289 278 L C -1.409 175.510 176.870 0.081 0.000 1.046 278 L CA -0.323 54.678 54.840 0.269 0.000 0.816 278 L CB -0.281 41.994 42.059 0.359 0.000 1.197 278 L HN 0.534 nan 8.230 nan 0.000 0.427 279 Y N 5.312 125.776 120.300 0.274 0.000 2.602 279 Y HA 0.748 5.296 4.550 -0.002 0.000 0.330 279 Y C 0.304 176.376 175.900 0.288 0.000 1.114 279 Y CA -0.785 57.434 58.100 0.199 0.000 1.182 279 Y CB 1.454 39.987 38.460 0.121 0.000 1.305 279 Y HN 0.578 nan 8.280 nan 0.000 0.502 280 I N -1.659 119.138 120.570 0.379 0.000 2.913 280 I HA 0.584 4.753 4.170 -0.002 0.000 0.302 280 I C -1.618 174.626 176.117 0.211 0.000 1.246 280 I CA -1.161 60.295 61.300 0.261 0.000 1.010 280 I CB 2.547 40.569 38.000 0.037 0.000 1.259 280 I HN 0.494 nan 8.210 nan 0.000 0.434 281 Q N 2.394 122.312 119.800 0.196 0.000 2.257 281 Q HA 0.772 5.110 4.340 -0.002 0.000 0.262 281 Q C -1.415 174.718 176.000 0.223 0.000 0.997 281 Q CA -1.112 54.857 55.803 0.276 0.000 0.873 281 Q CB 3.261 32.276 28.738 0.461 0.000 1.312 281 Q HN 0.589 nan 8.270 nan 0.000 0.450 282 V N 2.392 122.437 119.914 0.218 0.000 2.525 282 V HA 0.423 4.541 4.120 -0.002 0.000 0.299 282 V C -0.825 175.316 176.094 0.078 0.000 1.034 282 V CA -0.562 61.768 62.300 0.050 0.000 0.863 282 V CB 1.698 33.317 31.823 -0.340 0.000 0.999 282 V HN 0.759 nan 8.190 nan 0.000 0.423 283 M N 5.259 124.827 119.600 -0.053 0.000 2.134 283 M HA 0.510 4.989 4.480 -0.002 0.000 0.310 283 M C 0.187 176.459 176.300 -0.046 0.000 0.966 283 M CA -0.263 54.852 55.300 -0.307 0.000 0.922 283 M CB 1.810 33.656 32.600 -1.257 0.000 1.537 283 M HN 0.850 nan 8.290 nan 0.000 0.424 284 T N 1.231 115.812 114.554 0.045 0.000 2.868 284 T HA 0.245 4.593 4.350 -0.002 0.000 0.292 284 T C 0.820 175.649 174.700 0.215 0.000 1.028 284 T CA -0.428 61.764 62.100 0.155 0.000 1.059 284 T CB 0.495 69.445 68.868 0.136 0.000 0.991 284 T HN 0.545 nan 8.240 nan 0.000 0.531 285 F N 0.981 120.943 119.950 0.021 0.000 2.192 285 F HA -0.112 4.414 4.527 -0.002 0.000 0.301 285 F C 2.910 178.756 175.800 0.077 0.000 1.079 285 F CA 1.383 59.438 58.000 0.091 0.000 1.303 285 F CB -1.085 37.932 39.000 0.028 0.000 1.024 285 F HN 0.596 nan 8.300 nan 0.000 0.494 286 S N -0.253 115.582 115.700 0.225 0.000 2.338 286 S HA -0.195 4.273 4.470 -0.002 0.000 0.218 286 S C 1.895 176.544 174.600 0.083 0.000 1.032 286 S CA 1.528 59.805 58.200 0.130 0.000 0.999 286 S CB -0.412 62.845 63.200 0.095 0.000 0.905 286 S HN 0.453 nan 8.310 nan 0.000 0.439 287 E N 1.601 121.842 120.200 0.069 0.000 2.160 287 E HA -0.089 4.259 4.350 -0.002 0.000 0.195 287 E C 2.093 178.679 176.600 -0.024 0.000 0.991 287 E CA 0.951 57.382 56.400 0.052 0.000 0.810 287 E CB -0.257 29.503 29.700 0.100 0.000 0.742 287 E HN 0.509 nan 8.360 nan 0.000 0.466 288 A N 1.051 123.807 122.820 -0.106 0.000 2.121 288 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 288 A C 1.969 179.479 177.584 -0.122 0.000 1.154 288 A CA 1.343 53.223 52.037 -0.261 0.000 0.679 288 A CB -0.231 18.618 19.000 -0.251 0.000 0.795 288 A HN 0.134 nan 8.150 nan 0.000 0.458 289 E N 0.116 120.310 120.200 -0.011 0.000 2.076 289 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 289 E C 1.346 177.959 176.600 0.021 0.000 0.979 289 E CA 1.378 57.789 56.400 0.019 0.000 0.807 289 E CB -0.159 29.572 29.700 0.051 0.000 0.761 289 E HN 0.701 nan 8.360 nan 0.000 0.454 290 I N -1.247 119.342 120.570 0.031 0.000 3.875 290 I HA 0.249 4.418 4.170 -0.002 0.000 0.329 290 I C 0.085 176.213 176.117 0.018 0.000 1.295 290 I CA -0.480 60.829 61.300 0.016 0.000 1.129 290 I CB -0.647 37.358 38.000 0.009 0.000 1.008 290 I HN -0.125 nan 8.210 nan 0.000 0.413 291 F N 4.460 124.326 119.950 -0.141 0.000 2.608 291 F HA 0.228 4.754 4.527 -0.002 0.000 0.380 291 F C -1.241 174.433 175.800 -0.211 0.000 1.083 291 F CA -1.954 55.936 58.000 -0.183 0.000 1.266 291 F CB 0.390 39.229 39.000 -0.268 0.000 1.076 291 F HN -0.025 nan 8.300 nan 0.000 0.574 292 P HA -0.109 nan 4.420 nan 0.000 0.223 292 P C -0.792 175.960 177.300 -0.914 0.000 1.144 292 P CA 1.500 64.048 63.100 -0.921 0.000 0.783 292 P CB -0.021 30.935 31.700 -1.240 0.000 0.771 293 F N -2.586 117.088 119.950 -0.460 0.000 2.675 293 F HA 0.336 4.861 4.527 -0.002 0.000 0.324 293 F C 0.568 176.461 175.800 0.155 0.000 1.106 293 F CA -2.043 55.894 58.000 -0.104 0.000 0.970 293 F CB -0.186 38.785 39.000 -0.050 0.000 1.385 293 F HN -0.420 nan 8.300 nan 0.000 0.489 294 N N 2.639 121.533 118.700 0.323 0.000 2.452 294 N HA 0.136 4.875 4.740 -0.002 0.000 0.266 294 N C -2.070 173.497 175.510 0.095 0.000 1.209 294 N CA -1.357 51.776 53.050 0.138 0.000 0.929 294 N CB 1.203 39.747 38.487 0.094 0.000 1.063 294 N HN 0.141 nan 8.380 nan 0.000 0.472 295 P HA 0.038 nan 4.420 nan 0.000 0.233 295 P C -0.157 176.784 177.300 -0.599 0.000 1.167 295 P CA 0.904 63.611 63.100 -0.655 0.000 0.770 295 P CB -0.010 30.957 31.700 -1.223 0.000 0.837 296 F N -1.211 118.704 119.950 -0.058 0.000 2.708 296 F HA 0.259 4.785 4.527 -0.002 0.000 0.300 296 F C 0.561 176.343 175.800 -0.031 0.000 1.118 296 F CA -1.376 56.563 58.000 -0.102 0.000 1.307 296 F CB -0.334 38.569 39.000 -0.161 0.000 0.986 296 F HN -0.175 nan 8.300 nan 0.000 0.522 297 D N 1.435 121.892 120.400 0.094 0.000 2.347 297 D HA 0.067 4.706 4.640 -0.002 0.000 0.235 297 D C 1.236 177.561 176.300 0.042 0.000 1.149 297 D CA -0.085 53.965 54.000 0.084 0.000 0.850 297 D CB 1.199 42.048 40.800 0.081 0.000 1.061 297 D HN 0.127 nan 8.370 nan 0.000 0.487 298 L N 4.131 125.377 121.223 0.038 0.000 2.349 298 L HA -0.111 4.227 4.340 -0.002 0.000 0.220 298 L C 1.992 178.821 176.870 -0.068 0.000 1.130 298 L CA 1.768 56.586 54.840 -0.036 0.000 0.791 298 L CB -0.731 41.334 42.059 0.010 0.000 0.918 298 L HN 0.614 nan 8.230 nan 0.000 0.444 299 T N -3.442 111.097 114.554 -0.025 0.000 3.278 299 T HA 0.178 4.527 4.350 -0.002 0.000 0.251 299 T C 0.473 175.201 174.700 0.046 0.000 1.039 299 T CA -0.433 61.646 62.100 -0.034 0.000 0.935 299 T CB -0.209 68.648 68.868 -0.019 0.000 1.034 299 T HN -0.009 nan 8.240 nan 0.000 0.575 300 K N 1.077 121.487 120.400 0.017 0.000 2.480 300 K HA 0.699 5.018 4.320 -0.002 0.000 0.258 300 K C -0.733 175.933 176.600 0.110 0.000 0.990 300 K CA -0.782 55.557 56.287 0.087 0.000 0.857 300 K CB 2.505 35.063 32.500 0.097 0.000 1.384 300 K HN 0.171 nan 8.250 nan 0.000 0.446 301 V N -2.456 117.606 119.914 0.247 0.000 3.040 301 V HA 0.631 4.750 4.120 -0.002 0.000 0.312 301 V C -1.356 175.067 176.094 0.548 0.000 1.115 301 V CA -1.049 61.387 62.300 0.226 0.000 0.998 301 V CB 2.032 33.949 31.823 0.157 0.000 1.042 301 V HN 0.594 nan 8.190 nan 0.000 0.433 302 W N 1.844 123.280 121.300 0.226 0.000 2.317 302 W HA 0.566 5.225 4.660 -0.002 0.000 0.327 302 W C -2.512 174.256 176.519 0.415 0.000 1.036 302 W CA -2.797 54.718 57.345 0.283 0.000 1.419 302 W CB -0.099 29.349 29.460 -0.019 0.000 1.253 302 W HN 0.397 nan 8.180 nan 0.000 0.392 303 P HA -0.110 nan 4.420 nan 0.000 0.258 303 P C 1.343 178.923 177.300 0.467 0.000 1.172 303 P CA 0.885 64.240 63.100 0.425 0.000 0.762 303 P CB 0.330 32.224 31.700 0.323 0.000 0.764 304 H N 2.908 122.117 119.070 0.231 0.000 2.325 304 H HA -0.240 4.314 4.556 -0.002 0.000 0.293 304 H C 2.156 177.553 175.328 0.115 0.000 1.106 304 H CA 1.552 57.693 56.048 0.155 0.000 1.247 304 H CB -0.406 29.418 29.762 0.104 0.000 1.359 304 H HN 0.612 nan 8.280 nan 0.000 0.488 305 G N 0.879 109.791 108.800 0.186 0.000 2.599 305 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.219 305 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.219 305 G C 1.195 176.091 174.900 -0.006 0.000 1.193 305 G CA 1.555 46.703 45.100 0.081 0.000 0.778 305 G HN 0.490 nan 8.290 nan 0.000 0.589 306 D N -1.023 119.332 120.400 -0.075 0.000 2.305 306 D HA 0.046 4.684 4.640 -0.002 0.000 0.206 306 D C -0.029 175.824 176.300 -0.745 0.000 0.974 306 D CA 0.571 54.312 54.000 -0.431 0.000 0.871 306 D CB 0.210 40.640 40.800 -0.617 0.000 0.947 306 D HN 0.469 nan 8.370 nan 0.000 0.516 307 Y N 0.269 120.655 120.300 0.144 0.000 2.584 307 Y HA 0.325 4.873 4.550 -0.002 0.000 0.358 307 Y C -2.483 173.515 175.900 0.164 0.000 1.028 307 Y CA -2.528 55.663 58.100 0.153 0.000 1.148 307 Y CB 0.992 39.591 38.460 0.230 0.000 1.126 307 Y HN -0.228 nan 8.280 nan 0.000 0.658 308 P HA -0.060 nan 4.420 nan 0.000 0.266 308 P C -0.016 177.333 177.300 0.081 0.000 1.193 308 P CA 0.146 63.302 63.100 0.093 0.000 0.770 308 P CB 0.773 32.513 31.700 0.066 0.000 0.836 309 L N 3.351 124.552 121.223 -0.036 0.000 2.473 309 L HA 0.241 4.580 4.340 -0.002 0.000 0.268 309 L C 0.681 177.646 176.870 0.158 0.000 1.215 309 L CA 0.578 55.413 54.840 -0.009 0.000 0.823 309 L CB -0.585 41.299 42.059 -0.291 0.000 1.099 309 L HN 0.358 nan 8.230 nan 0.000 0.483 310 I N 2.793 123.522 120.570 0.265 0.000 2.500 310 I HA 0.247 4.415 4.170 -0.002 0.000 0.286 310 I C -2.337 173.849 176.117 0.114 0.000 1.063 310 I CA -1.893 59.529 61.300 0.204 0.000 1.062 310 I CB 2.413 40.501 38.000 0.147 0.000 1.223 310 I HN 0.331 nan 8.210 nan 0.000 0.435 311 P HA 0.041 nan 4.420 nan 0.000 0.265 311 P C 0.168 177.201 177.300 -0.445 0.000 1.193 311 P CA 0.117 62.810 63.100 -0.677 0.000 0.765 311 P CB 2.004 33.022 31.700 -1.138 0.000 0.823 312 V N 2.175 121.953 119.914 -0.227 0.000 2.950 312 V HA 0.463 4.582 4.120 -0.002 0.000 0.231 312 V C 1.101 177.294 176.094 0.166 0.000 1.205 312 V CA 1.438 63.765 62.300 0.045 0.000 1.239 312 V CB 0.018 31.920 31.823 0.131 0.000 1.050 312 V HN 0.850 nan 8.190 nan 0.000 0.498 313 G N -0.480 108.413 108.800 0.155 0.000 2.490 313 G HA2 0.449 4.408 3.960 -0.002 0.000 0.308 313 G HA3 0.449 4.408 3.960 -0.002 0.000 0.308 313 G C -1.887 173.057 174.900 0.072 0.000 1.286 313 G CA -0.631 44.497 45.100 0.046 0.000 0.825 313 G HN 0.030 nan 8.290 nan 0.000 0.479 314 K N -0.004 120.375 120.400 -0.034 0.000 2.259 314 K HA 0.579 4.897 4.320 -0.002 0.000 0.252 314 K C -0.988 175.704 176.600 0.154 0.000 0.936 314 K CA -0.662 55.683 56.287 0.097 0.000 0.810 314 K CB 2.516 35.059 32.500 0.072 0.000 1.143 314 K HN 0.248 nan 8.250 nan 0.000 0.427 315 L N 3.375 124.763 121.223 0.275 0.000 2.262 315 L HA 0.389 4.728 4.340 -0.002 0.000 0.288 315 L C -0.752 176.227 176.870 0.182 0.000 1.035 315 L CA -0.942 54.044 54.840 0.244 0.000 0.820 315 L CB 1.417 43.622 42.059 0.244 0.000 1.204 315 L HN 0.234 nan 8.230 nan 0.000 0.424 316 V N 5.384 125.212 119.914 -0.144 0.000 2.540 316 V HA 0.461 4.580 4.120 -0.002 0.000 0.302 316 V C -0.099 175.854 176.094 -0.236 0.000 1.035 316 V CA -0.496 61.658 62.300 -0.243 0.000 0.873 316 V CB 2.290 33.730 31.823 -0.638 0.000 0.992 316 V HN 0.513 nan 8.190 nan 0.000 0.428 317 L N 5.134 126.354 121.223 -0.005 0.000 2.305 317 L HA 0.564 4.903 4.340 -0.002 0.000 0.284 317 L C 0.056 176.893 176.870 -0.055 0.000 1.013 317 L CA -0.372 54.478 54.840 0.017 0.000 0.819 317 L CB 1.546 43.709 42.059 0.174 0.000 1.227 317 L HN 0.869 nan 8.230 nan 0.000 0.417 318 N N 2.000 120.583 118.700 -0.195 0.000 2.307 318 N HA 0.137 4.876 4.740 -0.002 0.000 0.248 318 N C -0.235 175.184 175.510 -0.153 0.000 1.322 318 N CA -0.633 52.110 53.050 -0.511 0.000 0.861 318 N CB 0.639 38.446 38.487 -1.133 0.000 1.303 318 N HN 0.540 nan 8.380 nan 0.000 0.498 319 R N 0.365 120.871 120.500 0.009 0.000 2.512 319 R HA 0.343 4.682 4.340 -0.002 0.000 0.291 319 R C -1.462 174.915 176.300 0.128 0.000 1.097 319 R CA -0.442 55.692 56.100 0.057 0.000 0.940 319 R CB 0.917 31.253 30.300 0.061 0.000 1.198 319 R HN 0.133 nan 8.270 nan 0.000 0.429 320 N N 4.099 122.813 118.700 0.023 0.000 2.424 320 N HA 0.282 5.021 4.740 -0.002 0.000 0.257 320 N C -2.292 173.334 175.510 0.193 0.000 1.250 320 N CA -1.390 51.675 53.050 0.025 0.000 0.946 320 N CB 0.748 39.007 38.487 -0.379 0.000 1.175 320 N HN 0.414 nan 8.380 nan 0.000 0.477 321 P HA 0.034 nan 4.420 nan 0.000 0.275 321 P C 0.308 177.765 177.300 0.262 0.000 1.228 321 P CA -0.164 63.141 63.100 0.342 0.000 0.786 321 P CB 1.287 33.230 31.700 0.404 0.000 0.927 322 V N 1.585 121.600 119.914 0.169 0.000 2.446 322 V HA -0.016 4.103 4.120 -0.002 0.000 0.244 322 V C 1.299 177.518 176.094 0.207 0.000 1.039 322 V CA 1.399 63.803 62.300 0.174 0.000 1.045 322 V CB -0.663 31.221 31.823 0.102 0.000 0.681 322 V HN 0.719 nan 8.190 nan 0.000 0.459 323 N N -1.041 117.775 118.700 0.193 0.000 2.573 323 N HA 0.087 4.826 4.740 -0.002 0.000 0.262 323 N C 0.474 176.147 175.510 0.273 0.000 1.029 323 N CA -0.360 52.821 53.050 0.219 0.000 0.882 323 N CB 1.441 40.034 38.487 0.177 0.000 1.204 323 N HN 0.252 nan 8.380 nan 0.000 0.519 324 Y N 4.938 125.361 120.300 0.205 0.000 2.069 324 Y HA -0.330 4.219 4.550 -0.002 0.000 0.278 324 Y C 1.564 177.585 175.900 0.202 0.000 1.175 324 Y CA 2.080 60.304 58.100 0.207 0.000 1.134 324 Y CB -0.284 38.289 38.460 0.188 0.000 0.965 324 Y HN 0.642 nan 8.280 nan 0.000 0.498 325 F N 0.345 120.410 119.950 0.191 0.000 2.000 325 F HA -0.268 4.258 4.527 -0.002 0.000 0.296 325 F C 2.524 178.323 175.800 -0.002 0.000 1.159 325 F CA 2.331 60.381 58.000 0.084 0.000 1.183 325 F CB -1.212 37.862 39.000 0.124 0.000 0.959 325 F HN 0.100 nan 8.300 nan 0.000 0.490 326 A N -0.455 122.513 122.820 0.246 0.000 1.958 326 A HA -0.261 4.057 4.320 -0.002 0.000 0.221 326 A C 1.953 179.527 177.584 -0.016 0.000 1.178 326 A CA 2.331 54.431 52.037 0.105 0.000 0.642 326 A CB -0.852 18.248 19.000 0.166 0.000 0.816 326 A HN 0.694 nan 8.150 nan 0.000 0.453 327 E N -1.837 118.370 120.200 0.013 0.000 2.447 327 E HA 0.172 4.521 4.350 -0.002 0.000 0.204 327 E C 1.257 177.881 176.600 0.040 0.000 0.977 327 E CA 0.516 56.976 56.400 0.099 0.000 0.950 327 E CB 0.564 30.392 29.700 0.213 0.000 0.975 327 E HN 0.426 nan 8.360 nan 0.000 0.496 328 V N -0.025 119.749 119.914 -0.234 0.000 3.134 328 V HA -0.032 4.086 4.120 -0.002 0.000 0.222 328 V C 1.912 177.738 176.094 -0.447 0.000 1.247 328 V CA 0.491 62.549 62.300 -0.404 0.000 1.281 328 V CB -0.028 31.360 31.823 -0.725 0.000 1.169 328 V HN -0.028 nan 8.190 nan 0.000 0.512 329 E N 1.118 120.949 120.200 -0.614 0.000 2.097 329 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 329 E C 2.135 178.492 176.600 -0.404 0.000 1.000 329 E CA 1.931 58.079 56.400 -0.420 0.000 0.804 329 E CB -0.237 29.241 29.700 -0.370 0.000 0.740 329 E HN 0.601 nan 8.360 nan 0.000 0.454 330 Q N -0.752 118.739 119.800 -0.515 0.000 2.435 330 Q HA 0.010 4.349 4.340 -0.002 0.000 0.207 330 Q C 0.021 175.878 176.000 -0.238 0.000 0.956 330 Q CA -0.310 55.263 55.803 -0.384 0.000 0.917 330 Q CB 0.036 28.544 28.738 -0.383 0.000 0.997 330 Q HN 0.186 nan 8.270 nan 0.000 0.497 331 L N 0.714 121.797 121.223 -0.233 0.000 2.543 331 L HA 0.031 4.370 4.340 -0.002 0.000 0.285 331 L C -0.615 176.104 176.870 -0.251 0.000 1.236 331 L CA 0.551 55.235 54.840 -0.260 0.000 0.871 331 L CB 0.455 42.345 42.059 -0.282 0.000 1.121 331 L HN 0.011 nan 8.230 nan 0.000 0.501 332 A N 4.947 127.528 122.820 -0.399 0.000 2.427 332 A HA 0.727 5.046 4.320 -0.002 0.000 0.298 332 A C -1.428 175.952 177.584 -0.339 0.000 1.036 332 A CA -0.482 51.368 52.037 -0.311 0.000 0.701 332 A CB 0.687 19.186 19.000 -0.836 0.000 1.250 332 A HN 0.480 nan 8.150 nan 0.000 0.412 333 F N 1.317 121.398 119.950 0.218 0.000 2.495 333 F HA 0.526 5.052 4.527 -0.002 0.000 0.327 333 F C -0.377 175.549 175.800 0.209 0.000 1.103 333 F CA -0.484 57.571 58.000 0.092 0.000 0.949 333 F CB 2.407 41.377 39.000 -0.049 0.000 1.142 333 F HN 0.423 nan 8.300 nan 0.000 0.457 334 D N 4.449 124.965 120.400 0.194 0.000 2.549 334 D HA 0.248 4.887 4.640 -0.002 0.000 0.251 334 D C -2.101 174.143 176.300 -0.094 0.000 1.153 334 D CA -1.521 52.528 54.000 0.081 0.000 0.861 334 D CB 2.209 43.112 40.800 0.172 0.000 1.207 334 D HN 0.136 nan 8.370 nan 0.000 0.543 335 P HA -0.125 nan 4.420 nan 0.000 0.219 335 P C 1.241 178.516 177.300 -0.041 0.000 1.146 335 P CA 0.985 63.963 63.100 -0.203 0.000 0.808 335 P CB 0.374 31.882 31.700 -0.321 0.000 0.779 336 S N -0.838 114.847 115.700 -0.026 0.000 2.400 336 S HA -0.168 4.301 4.470 -0.002 0.000 0.232 336 S C 0.887 175.509 174.600 0.037 0.000 1.025 336 S CA 0.848 59.066 58.200 0.029 0.000 0.993 336 S CB -1.444 61.789 63.200 0.054 0.000 0.808 336 S HN 0.371 nan 8.310 nan 0.000 0.478 337 N N 1.855 120.575 118.700 0.034 0.000 2.454 337 N HA 0.172 4.911 4.740 -0.002 0.000 0.285 337 N C -0.917 174.644 175.510 0.086 0.000 1.233 337 N CA 0.230 53.301 53.050 0.035 0.000 1.036 337 N CB -0.164 38.331 38.487 0.013 0.000 1.423 337 N HN 0.353 nan 8.380 nan 0.000 0.495 338 M N 2.801 122.420 119.600 0.031 0.000 2.263 338 M HA 0.429 4.908 4.480 -0.002 0.000 0.295 338 M C -2.448 173.778 176.300 -0.122 0.000 1.028 338 M CA -1.801 53.473 55.300 -0.043 0.000 0.921 338 M CB 2.335 34.905 32.600 -0.049 0.000 1.601 338 M HN 0.183 nan 8.290 nan 0.000 0.440 339 P HA 0.484 nan 4.420 nan 0.000 0.280 339 P C -2.811 174.365 177.300 -0.207 0.000 1.272 339 P CA -1.818 61.162 63.100 -0.199 0.000 0.819 339 P CB -0.562 30.999 31.700 -0.231 0.000 1.122 340 P HA 0.060 nan 4.420 nan 0.000 0.257 340 P C 0.903 178.126 177.300 -0.128 0.000 1.162 340 P CA 1.668 64.706 63.100 -0.104 0.000 0.762 340 P CB -0.605 31.049 31.700 -0.076 0.000 0.753 341 G N 2.742 111.488 108.800 -0.090 0.000 2.184 341 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.206 341 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.206 341 G C -0.022 174.829 174.900 -0.082 0.000 0.995 341 G CA -0.441 44.618 45.100 -0.068 0.000 0.651 341 G HN 0.504 nan 8.290 nan 0.000 0.511 342 I N 1.434 121.919 120.570 -0.142 0.000 2.560 342 I HA 0.407 4.575 4.170 -0.002 0.000 0.278 342 I C -0.346 175.735 176.117 -0.059 0.000 1.089 342 I CA -0.496 60.708 61.300 -0.160 0.000 1.086 342 I CB 1.554 39.270 38.000 -0.473 0.000 1.202 342 I HN 0.115 nan 8.210 nan 0.000 0.471 343 E N 6.573 126.817 120.200 0.072 0.000 2.355 343 E HA 0.577 4.926 4.350 -0.002 0.000 0.261 343 E C -2.591 174.169 176.600 0.266 0.000 0.943 343 E CA -1.949 54.533 56.400 0.136 0.000 0.806 343 E CB 1.927 31.708 29.700 0.135 0.000 1.286 343 E HN 0.190 nan 8.360 nan 0.000 0.424 344 P HA 0.080 nan 4.420 nan 0.000 0.281 344 P C -0.830 176.541 177.300 0.119 0.000 1.264 344 P CA -0.469 62.760 63.100 0.215 0.000 0.824 344 P CB 1.124 32.883 31.700 0.097 0.000 1.092 345 S N -0.119 115.555 115.700 -0.043 0.000 2.758 345 S HA 0.557 5.026 4.470 -0.002 0.000 0.292 345 S C -2.074 172.279 174.600 -0.412 0.000 1.131 345 S CA -1.483 56.576 58.200 -0.235 0.000 0.997 345 S CB 0.477 63.460 63.200 -0.362 0.000 1.111 345 S HN 0.223 nan 8.310 nan 0.000 0.552 346 P HA 0.163 nan 4.420 nan 0.000 0.249 346 P C -0.312 176.787 177.300 -0.335 0.000 1.241 346 P CA -0.055 62.737 63.100 -0.514 0.000 0.781 346 P CB -0.412 30.974 31.700 -0.523 0.000 1.088 347 D N 1.361 121.583 120.400 -0.297 0.000 2.662 347 D HA -0.126 4.513 4.640 -0.002 0.000 0.237 347 D C 1.088 177.326 176.300 -0.102 0.000 1.154 347 D CA 0.578 54.526 54.000 -0.086 0.000 0.861 347 D CB 0.709 41.443 40.800 -0.109 0.000 1.146 347 D HN 0.080 nan 8.370 nan 0.000 0.518 348 K N 3.557 123.946 120.400 -0.018 0.000 2.113 348 K HA -0.174 4.144 4.320 -0.002 0.000 0.208 348 K C 1.961 178.555 176.600 -0.009 0.000 1.047 348 K CA 0.995 57.278 56.287 -0.008 0.000 0.928 348 K CB 0.039 32.567 32.500 0.047 0.000 0.716 348 K HN 0.540 nan 8.250 nan 0.000 0.446 349 M N 0.273 119.886 119.600 0.023 0.000 2.123 349 M HA -0.106 4.372 4.480 -0.002 0.000 0.263 349 M C 2.316 178.515 176.300 -0.168 0.000 1.069 349 M CA 1.030 56.357 55.300 0.045 0.000 1.133 349 M CB -0.922 31.830 32.600 0.254 0.000 1.356 349 M HN 0.129 nan 8.290 nan 0.000 0.415 350 L N 1.198 122.100 121.223 -0.535 0.000 2.079 350 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 350 L C 2.427 179.106 176.870 -0.318 0.000 1.081 350 L CA 1.875 56.237 54.840 -0.797 0.000 0.752 350 L CB -0.860 40.626 42.059 -0.954 0.000 0.896 350 L HN 0.310 nan 8.230 nan 0.000 0.433 351 Q N -0.193 119.479 119.800 -0.213 0.000 2.061 351 Q HA -0.148 4.190 4.340 -0.002 0.000 0.204 351 Q C 2.121 178.098 176.000 -0.038 0.000 0.984 351 Q CA 1.773 57.508 55.803 -0.113 0.000 0.846 351 Q CB -0.850 27.824 28.738 -0.107 0.000 0.902 351 Q HN 0.686 nan 8.270 nan 0.000 0.421 352 G N 0.622 109.408 108.800 -0.022 0.000 2.471 352 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.219 352 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.219 352 G C 1.496 176.445 174.900 0.082 0.000 1.125 352 G CA 0.173 45.305 45.100 0.053 0.000 0.775 352 G HN 0.260 nan 8.290 nan 0.000 0.548 353 R N -0.182 120.324 120.500 0.011 0.000 2.115 353 R HA 0.164 4.502 4.340 -0.002 0.000 0.226 353 R C 2.382 178.741 176.300 0.099 0.000 1.100 353 R CA 0.365 56.513 56.100 0.080 0.000 0.980 353 R CB -0.395 29.895 30.300 -0.018 0.000 0.875 353 R HN 0.318 nan 8.270 nan 0.000 0.445 354 L N 0.033 121.285 121.223 0.047 0.000 2.187 354 L HA -0.193 4.146 4.340 -0.002 0.000 0.213 354 L C 2.180 179.150 176.870 0.167 0.000 1.100 354 L CA 1.092 55.974 54.840 0.071 0.000 0.765 354 L CB -0.357 41.733 42.059 0.053 0.000 0.904 354 L HN 0.168 nan 8.230 nan 0.000 0.437 355 F N 0.505 120.480 119.950 0.041 0.000 2.243 355 F HA 0.116 4.642 4.527 -0.002 0.000 0.287 355 F C 2.436 178.274 175.800 0.063 0.000 1.067 355 F CA 0.756 58.783 58.000 0.046 0.000 1.304 355 F CB -0.480 38.531 39.000 0.017 0.000 1.087 355 F HN -0.085 nan 8.300 nan 0.000 0.513 356 A N -0.051 122.566 122.820 -0.338 0.000 1.908 356 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 356 A C 2.052 179.404 177.584 -0.387 0.000 1.181 356 A CA 1.896 53.628 52.037 -0.509 0.000 0.627 356 A CB -1.542 17.270 19.000 -0.313 0.000 0.818 356 A HN 0.541 nan 8.150 nan 0.000 0.445 357 Y N 0.011 120.136 120.300 -0.291 0.000 2.070 357 Y HA -0.092 4.456 4.550 -0.002 0.000 0.279 357 Y C -0.011 175.771 175.900 -0.197 0.000 1.134 357 Y CA 1.912 59.831 58.100 -0.302 0.000 1.113 357 Y CB -1.914 36.454 38.460 -0.154 0.000 0.981 357 Y HN 0.256 nan 8.280 nan 0.000 0.487 358 P HA -0.144 nan 4.420 nan 0.000 0.216 358 P C 1.114 178.424 177.300 0.017 0.000 1.150 358 P CA 2.140 65.365 63.100 0.207 0.000 0.837 358 P CB -0.004 31.832 31.700 0.227 0.000 0.786 359 D N -1.578 118.718 120.400 -0.172 0.000 2.123 359 D HA -0.155 4.483 4.640 -0.002 0.000 0.196 359 D C 2.015 178.196 176.300 -0.199 0.000 0.992 359 D CA 1.519 55.351 54.000 -0.280 0.000 0.833 359 D CB -0.749 39.558 40.800 -0.822 0.000 0.954 359 D HN 0.014 nan 8.370 nan 0.000 0.455 360 T N -2.070 112.328 114.554 -0.260 0.000 2.896 360 T HA -0.066 4.283 4.350 -0.002 0.000 0.263 360 T C 1.720 176.348 174.700 -0.120 0.000 1.050 360 T CA 0.924 62.909 62.100 -0.192 0.000 1.140 360 T CB -0.309 68.372 68.868 -0.312 0.000 0.877 360 T HN 0.316 nan 8.240 nan 0.000 0.457 361 H N 0.246 119.113 119.070 -0.339 0.000 2.387 361 H HA 0.036 4.591 4.556 -0.002 0.000 0.299 361 H C 2.462 177.449 175.328 -0.568 0.000 1.090 361 H CA 0.809 56.479 56.048 -0.630 0.000 1.332 361 H CB 0.238 29.529 29.762 -0.785 0.000 1.386 361 H HN 0.227 nan 8.280 nan 0.000 0.516 362 R N -0.755 119.641 120.500 -0.174 0.000 2.241 362 R HA -0.147 4.192 4.340 -0.002 0.000 0.224 362 R C 1.787 178.128 176.300 0.068 0.000 1.101 362 R CA 1.399 57.528 56.100 0.048 0.000 0.995 362 R CB -0.065 30.314 30.300 0.131 0.000 0.870 362 R HN 0.518 nan 8.270 nan 0.000 0.463 363 H N 0.060 119.096 119.070 -0.058 0.000 2.422 363 H HA 0.141 4.695 4.556 -0.002 0.000 0.303 363 H C 2.114 177.419 175.328 -0.038 0.000 1.033 363 H CA 0.709 56.734 56.048 -0.038 0.000 1.335 363 H CB 0.160 29.893 29.762 -0.048 0.000 1.458 363 H HN -0.095 nan 8.280 nan 0.000 0.556 364 R N -0.002 120.301 120.500 -0.329 0.000 2.066 364 R HA -0.028 4.310 4.340 -0.002 0.000 0.232 364 R C 1.599 177.778 176.300 -0.202 0.000 1.131 364 R CA 1.970 57.868 56.100 -0.337 0.000 0.955 364 R CB -0.053 30.160 30.300 -0.146 0.000 0.851 364 R HN 0.428 nan 8.270 nan 0.000 0.432 365 L N -1.609 119.530 121.223 -0.140 0.000 2.269 365 L HA 0.368 4.707 4.340 -0.002 0.000 0.200 365 L C 0.872 177.735 176.870 -0.011 0.000 1.069 365 L CA 0.342 55.139 54.840 -0.072 0.000 0.804 365 L CB 0.317 42.333 42.059 -0.073 0.000 0.987 365 L HN 0.464 nan 8.230 nan 0.000 0.468 366 G N -1.622 107.191 108.800 0.022 0.000 2.333 366 G HA2 0.011 3.969 3.960 -0.002 0.000 0.330 366 G HA3 0.011 3.969 3.960 -0.002 0.000 0.330 366 G C -2.669 172.336 174.900 0.174 0.000 1.465 366 G CA -0.734 44.411 45.100 0.076 0.000 0.996 366 G HN -0.255 nan 8.290 nan 0.000 0.655 367 P HA -0.109 nan 4.420 nan 0.000 0.216 367 P C 1.100 178.483 177.300 0.140 0.000 1.154 367 P CA 1.287 64.477 63.100 0.151 0.000 0.865 367 P CB 0.163 31.916 31.700 0.089 0.000 0.789 368 N N -1.232 117.518 118.700 0.084 0.000 2.378 368 N HA 0.027 4.766 4.740 -0.002 0.000 0.243 368 N C 0.946 176.430 175.510 -0.042 0.000 1.137 368 N CA -0.148 52.896 53.050 -0.010 0.000 0.862 368 N CB -0.446 38.033 38.487 -0.013 0.000 1.116 368 N HN 0.364 nan 8.380 nan 0.000 0.499 369 Y N -1.026 119.246 120.300 -0.046 0.000 2.465 369 Y HA -0.007 4.542 4.550 -0.002 0.000 0.289 369 Y C 1.484 177.323 175.900 -0.101 0.000 1.150 369 Y CA 0.718 58.769 58.100 -0.083 0.000 1.293 369 Y CB -0.455 37.933 38.460 -0.121 0.000 0.977 369 Y HN 0.014 nan 8.280 nan 0.000 0.556 370 L N 0.689 121.455 121.223 -0.761 0.000 2.622 370 L HA -0.067 4.271 4.340 -0.002 0.000 0.233 370 L C 1.684 178.411 176.870 -0.237 0.000 1.156 370 L CA 0.768 55.273 54.840 -0.559 0.000 0.866 370 L CB -0.340 41.367 42.059 -0.586 0.000 0.980 370 L HN 0.454 nan 8.230 nan 0.000 0.448 371 Q N -0.334 119.369 119.800 -0.162 0.000 2.356 371 Q HA 0.203 4.541 4.340 -0.002 0.000 0.205 371 Q C 0.545 176.522 176.000 -0.039 0.000 0.901 371 Q CA -0.070 55.685 55.803 -0.080 0.000 0.938 371 Q CB 0.808 29.509 28.738 -0.062 0.000 1.081 371 Q HN 0.453 nan 8.270 nan 0.000 0.517 372 I N 3.199 123.750 120.570 -0.033 0.000 2.683 372 I HA -0.067 4.102 4.170 -0.002 0.000 0.286 372 I C -1.494 174.623 176.117 -0.000 0.000 1.175 372 I CA -1.391 59.904 61.300 -0.008 0.000 1.429 372 I CB 0.419 38.416 38.000 -0.006 0.000 1.371 372 I HN -0.100 nan 8.210 nan 0.000 0.569 373 P HA -0.261 nan 4.420 nan 0.000 0.216 373 P C 1.762 179.096 177.300 0.058 0.000 1.167 373 P CA 1.205 64.309 63.100 0.007 0.000 0.933 373 P CB 0.126 31.807 31.700 -0.031 0.000 0.793 374 V N -0.248 119.698 119.914 0.053 0.000 2.469 374 V HA -0.235 3.884 4.120 -0.002 0.000 0.251 374 V C 1.736 177.939 176.094 0.182 0.000 1.064 374 V CA 2.107 64.491 62.300 0.141 0.000 1.066 374 V CB -1.000 30.896 31.823 0.122 0.000 0.667 374 V HN 0.152 nan 8.190 nan 0.000 0.461 375 N N -1.180 117.553 118.700 0.054 0.000 2.392 375 N HA 0.014 4.753 4.740 -0.002 0.000 0.177 375 N C 0.755 176.270 175.510 0.007 0.000 1.066 375 N CA 0.656 53.692 53.050 -0.024 0.000 0.895 375 N CB -0.223 38.217 38.487 -0.079 0.000 0.988 375 N HN 0.521 nan 8.380 nan 0.000 0.457 376 C N 4.135 123.482 119.300 0.078 0.000 2.662 376 C HA 0.171 4.630 4.460 -0.002 0.000 0.420 376 C C -1.880 173.197 174.990 0.145 0.000 1.314 376 C CA -1.184 57.876 59.018 0.070 0.000 1.963 376 C CB 0.223 28.011 27.740 0.079 0.000 2.686 376 C HN 0.226 nan 8.230 nan 0.000 0.609 377 P HA 0.130 nan 4.420 nan 0.000 0.232 377 P C -0.266 177.030 177.300 -0.007 0.000 1.814 377 P CA -0.033 63.067 63.100 0.000 0.000 1.085 377 P CB -0.553 31.116 31.700 -0.052 0.000 1.901 378 Y N 0.843 121.199 120.300 0.094 0.000 2.680 378 Y HA 0.115 4.664 4.550 -0.002 0.000 0.303 378 Y C 1.358 177.263 175.900 0.009 0.000 1.166 378 Y CA 0.089 58.194 58.100 0.009 0.000 1.344 378 Y CB -0.520 37.904 38.460 -0.059 0.000 1.002 378 Y HN -0.001 nan 8.280 nan 0.000 0.537 379 R N 0.637 120.999 120.500 -0.232 0.000 2.432 379 R HA 0.546 4.885 4.340 -0.002 0.000 0.260 379 R C -0.124 176.154 176.300 -0.038 0.000 0.935 379 R CA 0.532 56.568 56.100 -0.107 0.000 1.080 379 R CB 0.519 30.698 30.300 -0.201 0.000 1.155 379 R HN 0.400 nan 8.270 nan 0.000 0.531 380 A N 0.760 123.561 122.820 -0.031 0.000 2.530 380 A HA 0.618 4.936 4.320 -0.002 0.000 0.288 380 A C -1.054 176.523 177.584 -0.011 0.000 1.172 380 A CA -0.755 51.268 52.037 -0.023 0.000 0.733 380 A CB 1.444 20.420 19.000 -0.039 0.000 1.320 380 A HN 0.159 nan 8.150 nan 0.000 0.419 381 R N 0.805 121.295 120.500 -0.017 0.000 2.247 381 R HA 0.521 4.860 4.340 -0.002 0.000 0.329 381 R C -1.557 174.723 176.300 -0.033 0.000 1.014 381 R CA -0.251 55.838 56.100 -0.019 0.000 0.907 381 R CB 0.622 30.911 30.300 -0.018 0.000 1.146 381 R HN 0.440 nan 8.270 nan 0.000 0.499 382 V N 4.292 124.183 119.914 -0.038 0.000 2.421 382 V HA 0.364 4.483 4.120 -0.002 0.000 0.271 382 V C 0.124 176.177 176.094 -0.068 0.000 1.031 382 V CA 0.225 62.493 62.300 -0.053 0.000 1.032 382 V CB 0.648 32.438 31.823 -0.056 0.000 1.009 382 V HN 0.867 nan 8.190 nan 0.000 0.477 383 A N 5.567 128.339 122.820 -0.080 0.000 2.381 383 A HA 0.911 5.230 4.320 -0.002 0.000 0.299 383 A C -0.382 177.117 177.584 -0.142 0.000 1.049 383 A CA -0.627 51.339 52.037 -0.118 0.000 0.715 383 A CB 1.521 20.459 19.000 -0.104 0.000 1.222 383 A HN 1.011 nan 8.150 nan 0.000 0.428 384 N N -0.614 117.952 118.700 -0.223 0.000 3.441 384 N HA 0.291 5.030 4.740 -0.002 0.000 0.313 384 N C -1.128 174.124 175.510 -0.430 0.000 1.526 384 N CA -0.617 52.307 53.050 -0.209 0.000 0.871 384 N CB 0.216 38.669 38.487 -0.057 0.000 1.779 384 N HN 0.215 nan 8.380 nan 0.000 0.529 385 Y N -0.450 119.801 120.300 -0.082 0.000 2.708 385 Y HA 0.412 4.960 4.550 -0.002 0.000 0.287 385 Y C -0.053 175.841 175.900 -0.010 0.000 1.145 385 Y CA -0.384 57.695 58.100 -0.036 0.000 1.249 385 Y CB 0.016 38.468 38.460 -0.013 0.000 1.152 385 Y HN 0.253 nan 8.280 nan 0.000 0.532 386 Q N 1.257 121.073 119.800 0.027 0.000 2.243 386 Q HA 0.555 4.894 4.340 -0.002 0.000 0.252 386 Q C -0.123 175.876 176.000 -0.002 0.000 0.909 386 Q CA -0.556 55.261 55.803 0.024 0.000 0.922 386 Q CB 1.451 30.191 28.738 0.004 0.000 1.215 386 Q HN 0.155 nan 8.270 nan 0.000 0.427 387 R N 1.670 122.178 120.500 0.014 0.000 2.764 387 R HA 0.339 4.678 4.340 -0.002 0.000 0.270 387 R C -0.673 175.633 176.300 0.010 0.000 1.014 387 R CA -0.641 55.461 56.100 0.004 0.000 0.904 387 R CB 1.162 31.471 30.300 0.014 0.000 1.236 387 R HN 0.718 nan 8.270 nan 0.000 0.466 388 D N -0.043 120.359 120.400 0.004 0.000 3.307 388 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 388 D C 0.439 176.745 176.300 0.010 0.000 1.363 388 D CA 2.154 56.158 54.000 0.008 0.000 1.100 388 D CB -1.072 39.737 40.800 0.015 0.000 0.616 388 D HN 0.925 nan 8.370 nan 0.000 0.719 389 G N -0.856 107.954 108.800 0.017 0.000 2.712 389 G HA2 0.150 4.109 3.960 -0.002 0.000 0.686 389 G HA3 0.150 4.109 3.960 -0.002 0.000 0.686 389 G C -2.745 172.166 174.900 0.019 0.000 1.321 389 G CA -0.258 44.856 45.100 0.022 0.000 0.813 389 G HN 0.566 nan 8.290 nan 0.000 0.599 390 P HA 0.361 nan 4.420 nan 0.000 0.272 390 P C 0.773 178.084 177.300 0.019 0.000 1.230 390 P CA 0.014 63.127 63.100 0.021 0.000 0.788 390 P CB 0.455 32.170 31.700 0.024 0.000 0.949 391 M N -1.931 117.678 119.600 0.016 0.000 2.212 391 M HA -0.160 4.319 4.480 -0.002 0.000 0.193 391 M C -0.026 176.279 176.300 0.009 0.000 0.493 391 M CA 0.157 55.466 55.300 0.015 0.000 0.427 391 M CB -2.704 29.910 32.600 0.022 0.000 1.120 391 M HN 0.480 nan 8.290 nan 0.000 0.929 392 C N 2.852 122.155 119.300 0.004 0.000 2.540 392 C HA 0.429 4.888 4.460 -0.002 0.000 0.377 392 C C 1.041 176.027 174.990 -0.006 0.000 1.274 392 C CA -0.570 58.446 59.018 -0.004 0.000 1.718 392 C CB -0.348 27.390 27.740 -0.004 0.000 2.391 392 C HN 0.592 nan 8.230 nan 0.000 0.565 393 M N 5.487 125.080 119.600 -0.011 0.000 2.474 393 M HA 0.504 4.983 4.480 -0.002 0.000 0.238 393 M C 0.680 176.969 176.300 -0.018 0.000 1.111 393 M CA -0.490 54.803 55.300 -0.011 0.000 1.025 393 M CB -0.010 32.584 32.600 -0.010 0.000 1.348 393 M HN 0.777 nan 8.290 nan 0.000 0.579 394 M N 0.675 120.265 119.600 -0.017 0.000 7.319 394 M HA -0.307 4.172 4.480 -0.002 0.000 0.123 394 M C 0.454 176.742 176.300 -0.021 0.000 0.480 394 M CA 1.963 57.251 55.300 -0.021 0.000 1.311 394 M CB -1.015 31.570 32.600 -0.026 0.000 0.421 394 M HN 0.885 nan 8.290 nan 0.000 0.166 395 D N -0.488 119.897 120.400 -0.025 0.000 2.363 395 D HA 0.132 4.771 4.640 -0.002 0.000 0.214 395 D C 0.063 176.346 176.300 -0.028 0.000 1.093 395 D CA 0.719 54.704 54.000 -0.025 0.000 0.837 395 D CB -0.201 40.587 40.800 -0.020 0.000 0.948 395 D HN 0.581 nan 8.370 nan 0.000 0.507 396 N N 1.555 120.236 118.700 -0.032 0.000 2.740 396 N HA -0.257 4.482 4.740 -0.002 0.000 0.248 396 N C -0.413 175.069 175.510 -0.047 0.000 1.062 396 N CA 1.144 54.173 53.050 -0.035 0.000 0.704 396 N CB -1.330 37.142 38.487 -0.024 0.000 0.968 396 N HN 0.401 nan 8.380 nan 0.000 0.547 397 Q N -3.464 116.302 119.800 -0.057 0.000 2.393 397 Q HA -0.275 4.063 4.340 -0.002 0.000 0.235 397 Q C 1.172 177.133 176.000 -0.065 0.000 0.823 397 Q CA 1.470 57.228 55.803 -0.075 0.000 1.284 397 Q CB -1.884 26.788 28.738 -0.110 0.000 1.669 397 Q HN 1.066 nan 8.270 nan 0.000 0.597 398 G N -0.485 108.287 108.800 -0.046 0.000 2.596 398 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.295 398 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.295 398 G C 0.486 175.364 174.900 -0.037 0.000 1.240 398 G CA 0.464 45.542 45.100 -0.037 0.000 0.985 398 G HN 0.878 nan 8.290 nan 0.000 0.555 399 G N 0.592 109.372 108.800 -0.034 0.000 3.448 399 G HA2 0.652 4.610 3.960 -0.002 0.000 0.261 399 G HA3 0.652 4.610 3.960 -0.002 0.000 0.261 399 G C 0.678 175.554 174.900 -0.040 0.000 1.173 399 G CA 1.241 46.322 45.100 -0.032 0.000 0.835 399 G HN 1.744 nan 8.290 nan 0.000 0.534 400 A N 0.963 123.750 122.820 -0.056 0.000 2.425 400 A HA 0.551 4.869 4.320 -0.002 0.000 0.242 400 A C -1.965 175.576 177.584 -0.071 0.000 1.077 400 A CA -0.847 51.145 52.037 -0.074 0.000 0.781 400 A CB 0.115 19.044 19.000 -0.118 0.000 1.020 400 A HN 0.194 nan 8.150 nan 0.000 0.494 401 P HA 0.044 nan 4.420 nan 0.000 0.264 401 P C 0.019 177.323 177.300 0.006 0.000 1.193 401 P CA 0.275 63.356 63.100 -0.032 0.000 0.763 401 P CB 0.163 31.817 31.700 -0.077 0.000 0.810 402 N N 2.331 121.129 118.700 0.164 0.000 2.320 402 N HA 0.052 4.791 4.740 -0.002 0.000 0.237 402 N C -0.754 175.049 175.510 0.488 0.000 1.129 402 N CA -0.640 52.556 53.050 0.244 0.000 0.854 402 N CB -0.158 38.427 38.487 0.163 0.000 1.083 402 N HN 0.383 nan 8.380 nan 0.000 0.504 403 Y N -2.572 117.988 120.300 0.434 0.000 2.470 403 Y HA 0.574 5.122 4.550 -0.002 0.000 0.341 403 Y C -1.937 174.001 175.900 0.063 0.000 1.021 403 Y CA -1.871 56.370 58.100 0.234 0.000 1.025 403 Y CB 0.648 39.176 38.460 0.113 0.000 1.266 403 Y HN -0.016 nan 8.280 nan 0.000 0.448 404 Y N 5.577 125.613 120.300 -0.439 0.000 2.376 404 Y HA 0.763 5.311 4.550 -0.002 0.000 0.340 404 Y C -2.503 173.245 175.900 -0.254 0.000 0.965 404 Y CA -2.611 55.080 58.100 -0.681 0.000 1.078 404 Y CB 1.741 39.420 38.460 -1.302 0.000 1.193 404 Y HN 0.764 nan 8.280 nan 0.000 0.452 405 P HA 0.381 nan 4.420 nan 0.000 0.276 405 P C -1.838 175.309 177.300 -0.256 0.000 1.252 405 P CA -0.474 62.180 63.100 -0.743 0.000 0.802 405 P CB 1.535 32.798 31.700 -0.729 0.000 1.035 406 N N -2.527 116.042 118.700 -0.217 0.000 2.610 406 N HA 0.343 5.081 4.740 -0.002 0.000 0.264 406 N C -0.796 174.711 175.510 -0.004 0.000 1.348 406 N CA -0.904 52.096 53.050 -0.083 0.000 0.819 406 N CB 0.860 39.048 38.487 -0.497 0.000 1.521 406 N HN 0.073 nan 8.380 nan 0.000 0.497 407 S N -0.161 115.547 115.700 0.015 0.000 2.552 407 S HA 0.294 4.762 4.470 -0.002 0.000 0.246 407 S C -0.708 173.598 174.600 -0.491 0.000 1.019 407 S CA -0.472 57.579 58.200 -0.247 0.000 1.045 407 S CB -0.947 62.055 63.200 -0.331 0.000 0.784 407 S HN 0.526 nan 8.310 nan 0.000 0.453 408 F N 1.161 121.108 119.950 -0.005 0.000 2.791 408 F HA 0.328 4.853 4.527 -0.002 0.000 0.308 408 F C 0.991 176.791 175.800 -0.000 0.000 1.138 408 F CA -0.568 57.435 58.000 0.006 0.000 1.294 408 F CB -0.074 38.937 39.000 0.019 0.000 0.975 408 F HN 0.091 nan 8.300 nan 0.000 0.512 409 S N 0.274 116.034 115.700 0.100 0.000 3.586 409 S HA -0.176 4.293 4.470 -0.002 0.000 0.309 409 S C 0.683 175.330 174.600 0.079 0.000 1.195 409 S CA 0.247 58.491 58.200 0.074 0.000 0.895 409 S CB -1.584 61.651 63.200 0.057 0.000 0.983 409 S HN 0.574 nan 8.310 nan 0.000 0.563 410 A N 1.243 124.130 122.820 0.113 0.000 2.280 410 A HA 0.656 4.975 4.320 -0.002 0.000 0.268 410 A C -1.922 175.734 177.584 0.121 0.000 1.111 410 A CA -1.261 50.823 52.037 0.077 0.000 0.814 410 A CB -0.292 18.779 19.000 0.118 0.000 1.093 410 A HN 0.234 nan 8.150 nan 0.000 0.498 411 P HA 0.170 nan 4.420 nan 0.000 0.266 411 P C -0.728 176.657 177.300 0.142 0.000 1.193 411 P CA 0.536 63.663 63.100 0.044 0.000 0.770 411 P CB 0.304 31.955 31.700 -0.081 0.000 0.836 412 E N 0.474 120.720 120.200 0.076 0.000 2.277 412 E HA 0.238 4.587 4.350 -0.002 0.000 0.266 412 E C -0.257 176.381 176.600 0.063 0.000 0.901 412 E CA -0.858 55.593 56.400 0.086 0.000 0.782 412 E CB 1.144 30.914 29.700 0.117 0.000 1.228 412 E HN 0.616 nan 8.360 nan 0.000 0.424 413 H N 0.395 119.517 119.070 0.087 0.000 2.732 413 H HA 0.128 4.683 4.556 -0.002 0.000 0.351 413 H C -0.495 174.861 175.328 0.047 0.000 1.090 413 H CA -0.686 55.385 56.048 0.037 0.000 1.431 413 H CB 1.014 30.818 29.762 0.070 0.000 1.447 413 H HN 0.393 nan 8.280 nan 0.000 0.582 414 Q N 4.188 124.088 119.800 0.167 0.000 2.360 414 Q HA 0.167 4.505 4.340 -0.002 0.000 0.254 414 Q C -1.973 174.034 176.000 0.012 0.000 0.975 414 Q CA -2.252 53.601 55.803 0.082 0.000 0.912 414 Q CB 1.324 30.088 28.738 0.044 0.000 1.212 414 Q HN 0.573 nan 8.270 nan 0.000 0.452 415 P HA -0.128 nan 4.420 nan 0.000 0.222 415 P C 0.746 178.025 177.300 -0.035 0.000 1.147 415 P CA 0.998 64.061 63.100 -0.063 0.000 0.790 415 P CB 0.257 31.928 31.700 -0.049 0.000 0.780 416 S N -1.600 114.091 115.700 -0.015 0.000 2.650 416 S HA 0.288 4.756 4.470 -0.002 0.000 0.219 416 S C 1.372 175.964 174.600 -0.014 0.000 0.960 416 S CA 0.264 58.457 58.200 -0.012 0.000 0.925 416 S CB -0.609 62.588 63.200 -0.005 0.000 0.775 416 S HN 0.095 nan 8.310 nan 0.000 0.525 417 A N 0.563 123.373 122.820 -0.017 0.000 2.564 417 A HA 0.608 4.927 4.320 -0.002 0.000 0.279 417 A C 0.033 177.607 177.584 -0.016 0.000 1.232 417 A CA -0.549 51.477 52.037 -0.018 0.000 0.950 417 A CB -0.096 18.894 19.000 -0.016 0.000 1.138 417 A HN 0.422 nan 8.150 nan 0.000 0.526 418 L N 0.689 121.901 121.223 -0.019 0.000 2.436 418 L HA 0.400 4.738 4.340 -0.002 0.000 0.265 418 L C 0.152 177.027 176.870 0.009 0.000 1.168 418 L CA -0.123 54.708 54.840 -0.016 0.000 0.815 418 L CB 0.142 42.187 42.059 -0.023 0.000 1.109 418 L HN 0.191 nan 8.230 nan 0.000 0.462 419 E N -0.202 120.009 120.200 0.018 0.000 2.373 419 E HA 0.126 4.474 4.350 -0.002 0.000 0.267 419 E C -0.522 176.118 176.600 0.067 0.000 1.032 419 E CA -0.265 56.166 56.400 0.051 0.000 0.889 419 E CB 0.163 29.893 29.700 0.050 0.000 0.984 419 E HN 0.447 nan 8.360 nan 0.000 0.425 420 H N 2.964 122.048 119.070 0.024 0.000 3.004 420 H HA 0.030 4.584 4.556 -0.002 0.000 0.316 420 H C -0.490 174.867 175.328 0.048 0.000 1.014 420 H CA -0.343 55.715 56.048 0.018 0.000 1.454 420 H CB 0.453 30.224 29.762 0.015 0.000 1.472 420 H HN 0.174 nan 8.280 nan 0.000 0.571 421 R N 4.597 124.792 120.500 -0.509 0.000 2.298 421 R HA 0.254 4.593 4.340 -0.002 0.000 0.310 421 R C -0.421 175.583 176.300 -0.494 0.000 1.068 421 R CA -0.390 55.499 56.100 -0.352 0.000 0.957 421 R CB 0.267 30.458 30.300 -0.181 0.000 1.003 421 R HN 0.663 nan 8.270 nan 0.000 0.454 422 T N 2.104 116.578 114.554 -0.133 0.000 2.887 422 T HA 0.237 4.586 4.350 -0.002 0.000 0.288 422 T C -0.533 174.203 174.700 0.060 0.000 1.021 422 T CA -0.585 61.512 62.100 -0.005 0.000 1.000 422 T CB 1.921 70.927 68.868 0.230 0.000 1.034 422 T HN 0.475 nan 8.240 nan 0.000 0.467 423 H N 1.985 120.935 119.070 -0.201 0.000 2.458 423 H HA 0.569 5.124 4.556 -0.002 0.000 0.330 423 H C -1.560 173.523 175.328 -0.408 0.000 1.111 423 H CA -0.507 55.458 56.048 -0.138 0.000 1.245 423 H CB 0.543 30.254 29.762 -0.085 0.000 1.456 423 H HN 0.433 nan 8.280 nan 0.000 0.488 424 F N 1.398 121.034 119.950 -0.524 0.000 2.588 424 F HA 0.296 4.822 4.527 -0.002 0.000 0.310 424 F C -0.144 175.344 175.800 -0.520 0.000 1.082 424 F CA -0.677 57.095 58.000 -0.381 0.000 0.929 424 F CB 2.374 41.274 39.000 -0.166 0.000 1.254 424 F HN 0.387 nan 8.300 nan 0.000 0.455 425 S N 1.304 116.925 115.700 -0.131 0.000 2.572 425 S HA 0.909 5.377 4.470 -0.002 0.000 0.274 425 S C -0.719 173.903 174.600 0.036 0.000 1.150 425 S CA 0.109 58.272 58.200 -0.062 0.000 0.944 425 S CB 1.524 64.709 63.200 -0.024 0.000 1.071 425 S HN 1.443 nan 8.310 nan 0.000 0.479 426 G N 2.697 111.542 108.800 0.075 0.000 2.321 426 G HA2 0.277 4.236 3.960 -0.002 0.000 0.298 426 G HA3 0.277 4.236 3.960 -0.002 0.000 0.298 426 G C -2.205 172.801 174.900 0.177 0.000 1.385 426 G CA -0.837 44.343 45.100 0.133 0.000 0.856 426 G HN 0.620 nan 8.290 nan 0.000 0.584 427 D N -0.421 120.132 120.400 0.254 0.000 2.339 427 D HA 0.339 4.977 4.640 -0.002 0.000 0.245 427 D C 0.227 176.666 176.300 0.233 0.000 1.115 427 D CA -0.019 54.088 54.000 0.179 0.000 0.917 427 D CB 2.291 43.151 40.800 0.100 0.000 1.192 427 D HN 0.143 nan 8.370 nan 0.000 0.428 428 V N 2.707 122.689 119.914 0.115 0.000 2.356 428 V HA 0.129 4.248 4.120 -0.002 0.000 0.258 428 V C 0.428 176.522 176.094 -0.000 0.000 1.065 428 V CA 0.324 62.687 62.300 0.105 0.000 0.935 428 V CB -0.133 31.721 31.823 0.051 0.000 1.061 428 V HN 0.520 nan 8.190 nan 0.000 0.484 429 Q N 4.211 123.971 119.800 -0.067 0.000 2.707 429 Q HA 0.573 4.912 4.340 -0.002 0.000 0.307 429 Q C -0.750 175.082 176.000 -0.281 0.000 0.934 429 Q CA -1.190 54.439 55.803 -0.290 0.000 0.753 429 Q CB 1.760 30.196 28.738 -0.503 0.000 1.478 429 Q HN 0.386 nan 8.270 nan 0.000 0.458 430 R N 0.943 121.298 120.500 -0.242 0.000 4.138 430 R HA 0.258 4.597 4.340 -0.002 0.000 0.206 430 R C -0.861 175.381 176.300 -0.098 0.000 1.667 430 R CA -0.243 55.802 56.100 -0.091 0.000 1.481 430 R CB -0.586 29.685 30.300 -0.049 0.000 1.388 430 R HN 0.315 nan 8.270 nan 0.000 0.776 431 F N 1.018 120.981 119.950 0.021 0.000 2.623 431 F HA -0.113 4.413 4.527 -0.002 0.000 0.383 431 F C 1.264 177.083 175.800 0.031 0.000 1.077 431 F CA 0.103 58.119 58.000 0.027 0.000 1.268 431 F CB 0.108 39.128 39.000 0.033 0.000 1.053 431 F HN 0.274 nan 8.300 nan 0.000 0.571 432 N N 1.208 120.015 118.700 0.179 0.000 2.420 432 N HA 0.160 4.899 4.740 -0.002 0.000 0.249 432 N C 0.108 175.691 175.510 0.121 0.000 1.033 432 N CA -0.159 52.961 53.050 0.117 0.000 0.944 432 N CB 0.734 39.263 38.487 0.070 0.000 1.113 432 N HN 0.495 nan 8.380 nan 0.000 0.502 433 S N 1.980 117.744 115.700 0.108 0.000 2.568 433 S HA 0.217 4.686 4.470 -0.002 0.000 0.232 433 S C 1.567 176.203 174.600 0.061 0.000 0.975 433 S CA -0.077 58.176 58.200 0.089 0.000 0.949 433 S CB 0.215 63.471 63.200 0.093 0.000 0.829 433 S HN 0.526 nan 8.310 nan 0.000 0.479 434 A N 3.261 126.112 122.820 0.052 0.000 2.024 434 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 434 A C 1.661 179.253 177.584 0.013 0.000 1.164 434 A CA 1.374 53.428 52.037 0.028 0.000 0.643 434 A CB -0.458 18.555 19.000 0.022 0.000 0.806 434 A HN 0.705 nan 8.150 nan 0.000 0.451 435 N N 0.074 118.787 118.700 0.022 0.000 2.238 435 N HA 0.061 4.800 4.740 -0.002 0.000 0.222 435 N C -0.974 174.546 175.510 0.018 0.000 1.133 435 N CA 0.010 53.067 53.050 0.013 0.000 0.854 435 N CB 0.087 38.580 38.487 0.010 0.000 1.041 435 N HN 0.250 nan 8.380 nan 0.000 0.510 436 D N 2.181 122.595 120.400 0.024 0.000 2.911 436 D HA -0.001 4.638 4.640 -0.002 0.000 0.233 436 D C -0.439 175.861 176.300 0.001 0.000 1.134 436 D CA 0.536 54.555 54.000 0.032 0.000 1.011 436 D CB -0.717 40.111 40.800 0.045 0.000 1.174 436 D HN 0.145 nan 8.370 nan 0.000 0.440 437 D N 1.130 121.526 120.400 -0.006 0.000 4.478 437 D HA -0.189 4.450 4.640 -0.002 0.000 0.238 437 D C -0.682 175.546 176.300 -0.119 0.000 1.056 437 D CA 0.289 54.264 54.000 -0.042 0.000 1.245 437 D CB -0.452 40.344 40.800 -0.008 0.000 0.794 437 D HN 0.234 nan 8.370 nan 0.000 0.394 438 N N 2.797 121.439 118.700 -0.096 0.000 2.389 438 N HA 0.180 4.919 4.740 -0.002 0.000 0.260 438 N C 1.121 176.559 175.510 -0.120 0.000 1.191 438 N CA 0.614 53.594 53.050 -0.116 0.000 0.885 438 N CB 0.960 39.393 38.487 -0.090 0.000 1.162 438 N HN 0.430 nan 8.380 nan 0.000 0.512 439 V N -4.984 114.856 119.914 -0.123 0.000 3.155 439 V HA 0.103 4.222 4.120 -0.002 0.000 0.225 439 V C 1.826 177.874 176.094 -0.076 0.000 1.462 439 V CA 0.240 62.491 62.300 -0.082 0.000 1.270 439 V CB -0.127 31.675 31.823 -0.034 0.000 1.112 439 V HN -0.065 nan 8.190 nan 0.000 0.479 440 T N 1.415 115.928 114.554 -0.067 0.000 2.531 440 T HA -0.325 4.023 4.350 -0.002 0.000 0.261 440 T C 1.915 176.587 174.700 -0.047 0.000 1.141 440 T CA 3.113 65.213 62.100 0.001 0.000 1.176 440 T CB -0.631 68.315 68.868 0.130 0.000 0.863 440 T HN 0.650 nan 8.240 nan 0.000 0.424 441 Q N 0.278 119.952 119.800 -0.209 0.000 2.152 441 Q HA -0.107 4.232 4.340 -0.002 0.000 0.206 441 Q C 2.628 178.442 176.000 -0.309 0.000 0.985 441 Q CA 1.346 56.986 55.803 -0.271 0.000 0.863 441 Q CB -0.651 27.786 28.738 -0.501 0.000 0.904 441 Q HN 0.440 nan 8.270 nan 0.000 0.422 442 V N 0.964 120.671 119.914 -0.346 0.000 2.295 442 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 442 V C 2.402 178.610 176.094 0.191 0.000 1.049 442 V CA 2.145 64.406 62.300 -0.065 0.000 1.024 442 V CB -0.714 31.114 31.823 0.009 0.000 0.648 442 V HN 0.327 nan 8.190 nan 0.000 0.447 443 R N 0.038 120.618 120.500 0.133 0.000 2.103 443 R HA -0.195 4.143 4.340 -0.002 0.000 0.242 443 R C 2.359 178.759 176.300 0.167 0.000 1.142 443 R CA 2.241 58.448 56.100 0.178 0.000 0.960 443 R CB -0.536 29.845 30.300 0.136 0.000 0.858 443 R HN 0.591 nan 8.270 nan 0.000 0.439 444 T N 0.492 115.125 114.554 0.131 0.000 2.746 444 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 444 T C 1.311 176.100 174.700 0.149 0.000 1.039 444 T CA 1.468 63.639 62.100 0.119 0.000 1.142 444 T CB -0.378 68.561 68.868 0.119 0.000 0.866 444 T HN 0.286 nan 8.240 nan 0.000 0.444 445 F N 0.729 120.726 119.950 0.078 0.000 2.134 445 F HA -0.070 4.456 4.527 -0.002 0.000 0.299 445 F C 2.141 177.977 175.800 0.060 0.000 1.097 445 F CA 0.773 58.833 58.000 0.099 0.000 1.264 445 F CB -0.544 38.578 39.000 0.202 0.000 1.001 445 F HN 0.163 nan 8.300 nan 0.000 0.479 446 Y N 0.476 120.753 120.300 -0.038 0.000 2.133 446 Y HA -0.187 4.362 4.550 -0.002 0.000 0.287 446 Y C 2.065 177.784 175.900 -0.303 0.000 1.134 446 Y CA 2.264 60.211 58.100 -0.256 0.000 1.133 446 Y CB -0.330 38.017 38.460 -0.188 0.000 0.987 446 Y HN 0.052 nan 8.280 nan 0.000 0.502 447 L N -0.648 120.522 121.223 -0.089 0.000 2.162 447 L HA -0.085 4.254 4.340 -0.002 0.000 0.205 447 L C 2.262 179.020 176.870 -0.187 0.000 1.086 447 L CA 0.856 55.585 54.840 -0.186 0.000 0.778 447 L CB -0.372 41.629 42.059 -0.095 0.000 0.928 447 L HN 0.072 nan 8.230 nan 0.000 0.446 448 K N -0.177 120.147 120.400 -0.127 0.000 2.190 448 K HA 0.086 4.404 4.320 -0.002 0.000 0.202 448 K C 2.076 178.589 176.600 -0.145 0.000 1.045 448 K CA 0.735 56.959 56.287 -0.106 0.000 0.976 448 K CB -0.184 32.294 32.500 -0.035 0.000 0.849 448 K HN 0.054 nan 8.250 nan 0.000 0.468 449 V N 2.074 121.883 119.914 -0.174 0.000 2.515 449 V HA -0.093 4.026 4.120 -0.002 0.000 0.250 449 V C 1.540 177.424 176.094 -0.349 0.000 1.058 449 V CA 1.082 63.251 62.300 -0.218 0.000 1.064 449 V CB -0.350 31.365 31.823 -0.180 0.000 0.675 449 V HN 0.091 nan 8.190 nan 0.000 0.461 450 L N 0.895 121.824 121.223 -0.491 0.000 2.334 450 L HA 0.443 4.781 4.340 -0.002 0.000 0.272 450 L C -0.102 176.547 176.870 -0.369 0.000 1.020 450 L CA -0.589 53.964 54.840 -0.478 0.000 0.812 450 L CB 1.550 43.216 42.059 -0.655 0.000 1.264 450 L HN 0.358 nan 8.230 nan 0.000 0.439 451 N N -0.750 117.773 118.700 -0.294 0.000 2.518 451 N HA 0.201 4.939 4.740 -0.002 0.000 0.284 451 N C 0.377 175.736 175.510 -0.253 0.000 1.230 451 N CA -0.759 52.150 53.050 -0.236 0.000 0.941 451 N CB 0.691 39.080 38.487 -0.164 0.000 1.219 451 N HN 0.371 nan 8.380 nan 0.000 0.560 452 E N 0.303 120.381 120.200 -0.204 0.000 2.048 452 E HA -0.305 4.044 4.350 -0.002 0.000 0.202 452 E C 1.156 177.661 176.600 -0.159 0.000 1.021 452 E CA 1.438 57.727 56.400 -0.185 0.000 0.825 452 E CB -0.398 29.226 29.700 -0.127 0.000 0.756 452 E HN 0.852 nan 8.360 nan 0.000 0.454 453 E N 0.484 120.610 120.200 -0.123 0.000 2.108 453 E HA -0.301 4.047 4.350 -0.002 0.000 0.203 453 E C 2.103 178.638 176.600 -0.109 0.000 1.022 453 E CA 1.849 58.191 56.400 -0.096 0.000 0.823 453 E CB -0.013 29.639 29.700 -0.080 0.000 0.744 453 E HN 0.315 nan 8.360 nan 0.000 0.456 454 Q N -0.340 119.371 119.800 -0.149 0.000 2.016 454 Q HA -0.124 4.214 4.340 -0.002 0.000 0.200 454 Q C 2.389 178.274 176.000 -0.192 0.000 0.978 454 Q CA 1.542 57.247 55.803 -0.165 0.000 0.833 454 Q CB -0.077 28.529 28.738 -0.219 0.000 0.895 454 Q HN 0.225 nan 8.270 nan 0.000 0.427 455 R N 0.688 121.005 120.500 -0.305 0.000 2.117 455 R HA -0.171 4.168 4.340 -0.002 0.000 0.243 455 R C 2.310 178.515 176.300 -0.158 0.000 1.143 455 R CA 1.149 57.029 56.100 -0.367 0.000 0.968 455 R CB -0.285 29.660 30.300 -0.592 0.000 0.863 455 R HN 0.065 nan 8.270 nan 0.000 0.444 456 K N 1.446 121.775 120.400 -0.119 0.000 2.026 456 K HA -0.131 4.187 4.320 -0.002 0.000 0.208 456 K C 1.965 178.557 176.600 -0.013 0.000 1.048 456 K CA 1.496 57.752 56.287 -0.052 0.000 0.929 456 K CB -0.071 32.398 32.500 -0.051 0.000 0.713 456 K HN 0.153 nan 8.250 nan 0.000 0.439 457 R N 0.392 120.883 120.500 -0.015 0.000 2.092 457 R HA -0.116 4.222 4.340 -0.002 0.000 0.231 457 R C 2.393 178.737 176.300 0.074 0.000 1.119 457 R CA 1.072 57.190 56.100 0.029 0.000 0.970 457 R CB -0.416 29.895 30.300 0.018 0.000 0.864 457 R HN 0.157 nan 8.270 nan 0.000 0.440 458 L N 0.724 121.982 121.223 0.058 0.000 1.989 458 L HA -0.214 4.125 4.340 -0.002 0.000 0.211 458 L C 2.065 179.006 176.870 0.119 0.000 1.071 458 L CA 1.807 56.724 54.840 0.130 0.000 0.749 458 L CB -0.810 41.307 42.059 0.097 0.000 0.890 458 L HN 0.142 nan 8.230 nan 0.000 0.431 459 C N -0.247 119.092 119.300 0.065 0.000 2.422 459 C HA -0.100 4.359 4.460 -0.002 0.000 0.279 459 C C 2.600 177.616 174.990 0.044 0.000 1.305 459 C CA 0.865 59.902 59.018 0.030 0.000 1.757 459 C CB -1.060 26.705 27.740 0.041 0.000 1.962 459 C HN 0.626 nan 8.230 nan 0.000 0.499 460 E N 0.900 121.150 120.200 0.083 0.000 2.072 460 E HA -0.132 4.216 4.350 -0.002 0.000 0.191 460 E C 1.920 178.628 176.600 0.181 0.000 0.985 460 E CA 0.855 57.337 56.400 0.136 0.000 0.801 460 E CB -0.059 29.709 29.700 0.115 0.000 0.750 460 E HN 0.585 nan 8.360 nan 0.000 0.452 461 N N 0.461 119.279 118.700 0.197 0.000 2.188 461 N HA -0.112 4.626 4.740 -0.002 0.000 0.184 461 N C 1.882 177.600 175.510 0.347 0.000 1.018 461 N CA 0.873 54.118 53.050 0.325 0.000 0.858 461 N CB -0.031 38.709 38.487 0.421 0.000 0.989 461 N HN 0.198 nan 8.380 nan 0.000 0.426 462 I N 1.166 121.766 120.570 0.051 0.000 2.162 462 I HA -0.181 3.988 4.170 -0.002 0.000 0.238 462 I C 2.312 178.330 176.117 -0.164 0.000 1.076 462 I CA 0.875 61.959 61.300 -0.359 0.000 1.353 462 I CB -0.343 37.369 38.000 -0.480 0.000 1.063 462 I HN 0.025 nan 8.210 nan 0.000 0.408 463 A N 0.922 123.690 122.820 -0.087 0.000 2.024 463 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 463 A C 2.365 179.950 177.584 0.002 0.000 1.164 463 A CA 1.862 53.895 52.037 -0.007 0.000 0.643 463 A CB -1.450 17.654 19.000 0.173 0.000 0.806 463 A HN 0.522 nan 8.150 nan 0.000 0.451 464 G N -1.583 107.246 108.800 0.049 0.000 2.440 464 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 464 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 464 G C 1.626 176.514 174.900 -0.021 0.000 1.154 464 G CA 1.275 46.316 45.100 -0.099 0.000 0.767 464 G HN 0.765 nan 8.290 nan 0.000 0.552 465 H N -0.606 118.520 119.070 0.094 0.000 2.344 465 H HA 0.074 4.628 4.556 -0.002 0.000 0.307 465 H C 2.537 177.943 175.328 0.131 0.000 1.057 465 H CA 0.773 56.960 56.048 0.232 0.000 1.373 465 H CB 0.085 30.201 29.762 0.590 0.000 1.421 465 H HN 0.194 nan 8.280 nan 0.000 0.532 466 L N 2.867 123.996 121.223 -0.157 0.000 2.089 466 L HA -0.238 4.100 4.340 -0.002 0.000 0.213 466 L C 2.471 179.108 176.870 -0.387 0.000 1.079 466 L CA 2.242 56.664 54.840 -0.697 0.000 0.758 466 L CB -0.734 40.722 42.059 -1.005 0.000 0.891 466 L HN 0.373 nan 8.230 nan 0.000 0.433 467 K N -1.643 118.611 120.400 -0.244 0.000 2.218 467 K HA -0.213 4.106 4.320 -0.002 0.000 0.205 467 K C 1.355 177.869 176.600 -0.144 0.000 1.046 467 K CA 1.858 58.052 56.287 -0.156 0.000 0.933 467 K CB -0.597 31.794 32.500 -0.182 0.000 0.728 467 K HN 0.384 nan 8.250 nan 0.000 0.454 468 D N 1.173 121.470 120.400 -0.172 0.000 2.289 468 D HA 0.054 4.693 4.640 -0.002 0.000 0.207 468 D C 0.709 176.943 176.300 -0.111 0.000 0.966 468 D CA 0.767 54.691 54.000 -0.126 0.000 0.868 468 D CB 0.051 40.776 40.800 -0.125 0.000 0.943 468 D HN 0.436 nan 8.370 nan 0.000 0.514 469 A N 0.888 123.624 122.820 -0.140 0.000 2.366 469 A HA 0.111 4.430 4.320 -0.002 0.000 0.249 469 A C 0.666 178.164 177.584 -0.144 0.000 1.084 469 A CA -0.304 51.662 52.037 -0.118 0.000 0.794 469 A CB 0.361 19.300 19.000 -0.102 0.000 1.034 469 A HN 0.015 nan 8.150 nan 0.000 0.491 470 Q N -0.278 119.419 119.800 -0.172 0.000 2.479 470 Q HA 0.054 4.393 4.340 -0.002 0.000 0.267 470 Q C 0.969 176.858 176.000 -0.185 0.000 1.071 470 Q CA -0.093 55.623 55.803 -0.144 0.000 0.935 470 Q CB 0.309 28.978 28.738 -0.115 0.000 1.295 470 Q HN 0.713 nan 8.270 nan 0.000 0.476 471 L N 0.927 122.121 121.223 -0.049 0.000 2.042 471 L HA -0.241 4.097 4.340 -0.002 0.000 0.210 471 L C 2.230 179.095 176.870 -0.009 0.000 1.076 471 L CA 1.401 56.229 54.840 -0.020 0.000 0.749 471 L CB -0.414 41.670 42.059 0.042 0.000 0.893 471 L HN 0.748 nan 8.230 nan 0.000 0.432 472 F N -0.584 119.366 119.950 -0.000 0.000 2.269 472 F HA -0.164 4.361 4.527 -0.002 0.000 0.301 472 F C 2.043 177.848 175.800 0.007 0.000 1.082 472 F CA 1.155 59.156 58.000 0.002 0.000 1.360 472 F CB -0.766 38.237 39.000 0.006 0.000 1.041 472 F HN -0.067 nan 8.300 nan 0.000 0.512 473 I N 0.425 120.510 120.570 -0.808 0.000 2.406 473 I HA -0.197 3.971 4.170 -0.002 0.000 0.249 473 I C 2.468 178.450 176.117 -0.225 0.000 1.122 473 I CA 1.059 62.017 61.300 -0.571 0.000 1.431 473 I CB -0.606 37.013 38.000 -0.634 0.000 1.087 473 I HN 0.249 nan 8.210 nan 0.000 0.424 474 Q N 0.752 120.426 119.800 -0.210 0.000 2.124 474 Q HA -0.251 4.088 4.340 -0.002 0.000 0.202 474 Q C 2.124 178.070 176.000 -0.090 0.000 0.977 474 Q CA 1.537 57.243 55.803 -0.161 0.000 0.850 474 Q CB -0.053 28.599 28.738 -0.142 0.000 0.901 474 Q HN 0.340 nan 8.270 nan 0.000 0.429 475 K N 1.089 121.460 120.400 -0.048 0.000 1.977 475 K HA -0.237 4.082 4.320 -0.002 0.000 0.218 475 K C 1.980 178.571 176.600 -0.015 0.000 1.051 475 K CA 1.742 58.023 56.287 -0.010 0.000 0.953 475 K CB -0.110 32.412 32.500 0.036 0.000 0.727 475 K HN -0.083 nan 8.250 nan 0.000 0.445 476 K N 0.131 120.532 120.400 0.002 0.000 2.059 476 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 476 K C 1.851 178.415 176.600 -0.060 0.000 1.050 476 K CA 1.821 58.104 56.287 -0.006 0.000 0.927 476 K CB -0.358 32.164 32.500 0.037 0.000 0.714 476 K HN 0.266 nan 8.250 nan 0.000 0.447 477 A N 0.004 122.785 122.820 -0.065 0.000 1.858 477 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 477 A C 2.332 179.838 177.584 -0.130 0.000 1.190 477 A CA 1.795 53.758 52.037 -0.124 0.000 0.617 477 A CB -0.796 18.166 19.000 -0.064 0.000 0.827 477 A HN 0.163 nan 8.150 nan 0.000 0.443 478 V N 0.753 120.676 119.914 0.014 0.000 2.343 478 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 478 V C 2.631 178.728 176.094 0.006 0.000 1.051 478 V CA 2.532 64.894 62.300 0.104 0.000 1.036 478 V CB -0.667 31.170 31.823 0.023 0.000 0.654 478 V HN 0.738 nan 8.190 nan 0.000 0.451 479 K N 1.348 121.719 120.400 -0.048 0.000 2.089 479 K HA -0.232 4.087 4.320 -0.002 0.000 0.210 479 K C 1.728 178.259 176.600 -0.115 0.000 1.048 479 K CA 2.175 58.423 56.287 -0.064 0.000 0.926 479 K CB -0.690 31.779 32.500 -0.053 0.000 0.714 479 K HN 0.480 nan 8.250 nan 0.000 0.448 480 N N -0.441 118.133 118.700 -0.209 0.000 2.244 480 N HA -0.097 4.641 4.740 -0.002 0.000 0.183 480 N C 1.635 176.929 175.510 -0.361 0.000 1.016 480 N CA 1.215 54.082 53.050 -0.304 0.000 0.866 480 N CB -0.254 37.983 38.487 -0.416 0.000 0.980 480 N HN 0.181 nan 8.380 nan 0.000 0.430 481 F N 1.584 121.358 119.950 -0.293 0.000 2.186 481 F HA -0.000 4.525 4.527 -0.002 0.000 0.299 481 F C 2.597 178.170 175.800 -0.379 0.000 1.090 481 F CA 0.603 58.279 58.000 -0.541 0.000 1.307 481 F CB -0.689 37.891 39.000 -0.700 0.000 1.019 481 F HN -0.069 nan 8.300 nan 0.000 0.489 482 S N -0.268 115.402 115.700 -0.049 0.000 2.399 482 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 482 S C 1.568 176.135 174.600 -0.054 0.000 1.022 482 S CA 1.357 59.529 58.200 -0.045 0.000 0.983 482 S CB -0.378 62.796 63.200 -0.044 0.000 0.803 482 S HN 0.342 nan 8.310 nan 0.000 0.480 483 D N 0.883 121.240 120.400 -0.071 0.000 2.218 483 D HA -0.043 4.595 4.640 -0.002 0.000 0.204 483 D C 1.839 178.125 176.300 -0.022 0.000 0.976 483 D CA 0.618 54.584 54.000 -0.057 0.000 0.853 483 D CB -0.163 40.590 40.800 -0.078 0.000 0.939 483 D HN 0.260 nan 8.370 nan 0.000 0.481 484 V N -0.912 118.997 119.914 -0.009 0.000 2.446 484 V HA -0.046 4.073 4.120 -0.002 0.000 0.244 484 V C 0.481 176.681 176.094 0.178 0.000 1.039 484 V CA 0.858 63.207 62.300 0.081 0.000 1.045 484 V CB -0.182 31.726 31.823 0.142 0.000 0.681 484 V HN 0.220 nan 8.190 nan 0.000 0.459 485 H N -1.979 117.100 119.070 0.014 0.000 3.155 485 H HA 0.278 4.833 4.556 -0.002 0.000 0.328 485 H C -2.503 172.835 175.328 0.018 0.000 1.059 485 H CA -0.952 55.107 56.048 0.018 0.000 1.378 485 H CB 2.067 31.825 29.762 -0.008 0.000 1.998 485 H HN -0.178 nan 8.280 nan 0.000 0.480 486 P HA -0.234 nan 4.420 nan 0.000 0.216 486 P C 1.430 178.683 177.300 -0.078 0.000 1.154 486 P CA 1.478 64.444 63.100 -0.224 0.000 0.865 486 P CB 0.401 31.937 31.700 -0.273 0.000 0.789 487 E N -1.667 118.530 120.200 -0.005 0.000 2.106 487 E HA -0.220 4.128 4.350 -0.002 0.000 0.192 487 E C 1.885 178.650 176.600 0.275 0.000 0.984 487 E CA 0.978 57.529 56.400 0.251 0.000 0.806 487 E CB -0.518 29.476 29.700 0.490 0.000 0.750 487 E HN 0.162 nan 8.360 nan 0.000 0.458 488 Y N 0.868 121.193 120.300 0.041 0.000 2.097 488 Y HA -0.130 4.419 4.550 -0.002 0.000 0.282 488 Y C 2.280 178.100 175.900 -0.132 0.000 1.152 488 Y CA 1.869 59.812 58.100 -0.262 0.000 1.136 488 Y CB -0.955 37.108 38.460 -0.661 0.000 0.975 488 Y HN 0.063 nan 8.280 nan 0.000 0.498 489 G N -0.960 107.885 108.800 0.075 0.000 2.402 489 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.216 489 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.216 489 G C 1.884 176.791 174.900 0.013 0.000 1.162 489 G CA 1.491 46.596 45.100 0.009 0.000 0.777 489 G HN 0.529 nan 8.290 nan 0.000 0.539 490 S N 1.256 116.974 115.700 0.031 0.000 2.353 490 S HA -0.172 4.297 4.470 -0.002 0.000 0.222 490 S C 2.258 176.869 174.600 0.018 0.000 1.035 490 S CA 1.350 59.561 58.200 0.018 0.000 1.025 490 S CB -0.494 62.721 63.200 0.024 0.000 0.902 490 S HN 0.467 nan 8.310 nan 0.000 0.440 491 R N 0.996 121.526 120.500 0.050 0.000 2.091 491 R HA 0.030 4.369 4.340 -0.002 0.000 0.238 491 R C 2.399 178.699 176.300 -0.001 0.000 1.136 491 R CA 1.800 57.922 56.100 0.038 0.000 0.959 491 R CB -0.734 29.617 30.300 0.085 0.000 0.856 491 R HN 0.474 nan 8.270 nan 0.000 0.437 492 I N 0.453 121.011 120.570 -0.021 0.000 2.252 492 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 492 I C 2.655 178.731 176.117 -0.068 0.000 1.102 492 I CA 1.039 62.286 61.300 -0.088 0.000 1.385 492 I CB -0.170 37.688 38.000 -0.238 0.000 1.064 492 I HN 0.118 nan 8.210 nan 0.000 0.414 493 Q N 1.351 121.122 119.800 -0.049 0.000 2.084 493 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 493 Q C 2.162 178.138 176.000 -0.040 0.000 0.978 493 Q CA 2.223 58.002 55.803 -0.039 0.000 0.844 493 Q CB -0.335 28.388 28.738 -0.025 0.000 0.898 493 Q HN 0.480 nan 8.270 nan 0.000 0.426 494 A N 0.291 123.087 122.820 -0.040 0.000 1.883 494 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 494 A C 2.164 179.694 177.584 -0.090 0.000 1.186 494 A CA 1.583 53.588 52.037 -0.053 0.000 0.624 494 A CB -0.939 18.035 19.000 -0.045 0.000 0.822 494 A HN 0.461 nan 8.150 nan 0.000 0.444 495 L N -1.095 120.068 121.223 -0.101 0.000 2.042 495 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 495 L C 2.506 179.283 176.870 -0.154 0.000 1.076 495 L CA 0.847 55.575 54.840 -0.187 0.000 0.749 495 L CB -0.563 41.444 42.059 -0.088 0.000 0.893 495 L HN 0.303 nan 8.230 nan 0.000 0.432 496 L N -0.376 120.838 121.223 -0.016 0.000 2.017 496 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 496 L C 2.259 179.136 176.870 0.011 0.000 1.073 496 L CA 1.711 56.581 54.840 0.050 0.000 0.745 496 L CB -1.058 40.995 42.059 -0.010 0.000 0.894 496 L HN 0.217 nan 8.230 nan 0.000 0.432 497 D N -0.448 119.933 120.400 -0.032 0.000 2.133 497 D HA -0.231 4.408 4.640 -0.002 0.000 0.195 497 D C 2.133 178.405 176.300 -0.048 0.000 0.997 497 D CA 1.205 55.185 54.000 -0.033 0.000 0.840 497 D CB 0.054 40.830 40.800 -0.040 0.000 0.947 497 D HN 0.326 nan 8.370 nan 0.000 0.452 498 K N -0.517 119.816 120.400 -0.112 0.000 1.975 498 K HA -0.179 4.140 4.320 -0.002 0.000 0.217 498 K C 2.076 178.618 176.600 -0.097 0.000 1.037 498 K CA 0.837 57.028 56.287 -0.161 0.000 0.971 498 K CB -0.383 31.927 32.500 -0.317 0.000 0.749 498 K HN -0.075 nan 8.250 nan 0.000 0.444 499 Y N 1.179 121.468 120.300 -0.019 0.000 2.110 499 Y HA -0.298 4.251 4.550 -0.002 0.000 0.258 499 Y C 1.464 177.354 175.900 -0.016 0.000 1.271 499 Y CA 1.786 59.876 58.100 -0.016 0.000 1.080 499 Y CB -1.279 37.167 38.460 -0.023 0.000 0.892 499 Y HN 0.287 nan 8.280 nan 0.000 0.510 500 N N 1.881 120.665 118.700 0.140 0.000 3.063 500 N HA -0.027 4.712 4.740 -0.002 0.000 0.327 500 N C -0.417 175.118 175.510 0.041 0.000 1.225 500 N CA 0.585 53.676 53.050 0.069 0.000 1.184 500 N CB -0.772 37.745 38.487 0.050 0.000 1.438 500 N HN 0.213 nan 8.380 nan 0.000 0.555 501 E N 0.000 120.229 120.200 0.048 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 501 E CA 0.000 56.416 56.400 0.027 0.000 0.976 501 E CB 0.000 29.717 29.700 0.029 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440