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 4blc_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 0.000 175.528 175.510 0.030 0.000 1.280 3 N CA 0.000 53.069 53.050 0.031 0.000 0.885 3 N CB 0.000 38.520 38.487 0.055 0.000 1.341 4 R N -0.012 120.500 120.500 0.019 0.000 2.519 4 R HA 0.419 4.759 4.340 0.000 0.000 0.244 4 R C 0.173 176.496 176.300 0.038 0.000 1.241 4 R CA -0.794 55.318 56.100 0.019 0.000 1.120 4 R CB 0.159 30.458 30.300 -0.001 0.000 1.333 4 R HN 0.571 nan 8.270 nan 0.000 0.587 5 D N 0.135 120.555 120.400 0.033 0.000 2.400 5 D HA -0.025 4.615 4.640 0.000 0.000 0.238 5 D C -1.767 174.578 176.300 0.075 0.000 1.157 5 D CA -1.356 52.677 54.000 0.054 0.000 0.889 5 D CB 0.022 40.843 40.800 0.036 0.000 1.199 5 D HN 0.134 nan 8.370 nan 0.000 0.436 6 P HA -0.205 nan 4.420 nan 0.000 0.216 6 P C 1.389 178.770 177.300 0.135 0.000 1.157 6 P CA 2.703 65.941 63.100 0.230 0.000 0.880 6 P CB -0.107 31.786 31.700 0.321 0.000 0.791 7 A N -0.935 121.884 122.820 -0.002 0.000 1.986 7 A HA -0.212 4.109 4.320 0.000 0.000 0.220 7 A C 2.390 179.853 177.584 -0.202 0.000 1.171 7 A CA 2.289 54.127 52.037 -0.332 0.000 0.640 7 A CB -1.548 17.219 19.000 -0.388 0.000 0.811 7 A HN 0.160 nan 8.150 nan 0.000 0.451 8 S N -0.364 115.276 115.700 -0.100 0.000 2.414 8 S HA -0.065 4.406 4.470 0.000 0.000 0.227 8 S C 0.907 175.451 174.600 -0.093 0.000 1.022 8 S CA 0.999 59.148 58.200 -0.086 0.000 0.958 8 S CB -0.207 62.962 63.200 -0.052 0.000 0.797 8 S HN 0.570 nan 8.310 nan 0.000 0.493 9 D N 1.098 121.435 120.400 -0.105 0.000 2.325 9 D HA 0.057 4.697 4.640 0.000 0.000 0.234 9 D C 1.693 177.846 176.300 -0.245 0.000 1.122 9 D CA 0.000 53.856 54.000 -0.240 0.000 0.850 9 D CB -0.108 40.448 40.800 -0.406 0.000 0.921 9 D HN 0.266 nan 8.370 nan 0.000 0.513 10 Q N 0.468 120.228 119.800 -0.067 0.000 2.014 10 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 10 Q C 1.817 177.874 176.000 0.096 0.000 0.993 10 Q CA 1.279 57.115 55.803 0.055 0.000 0.850 10 Q CB -0.081 28.663 28.738 0.010 0.000 0.916 10 Q HN 0.335 nan 8.270 nan 0.000 0.417 11 M N 0.214 119.829 119.600 0.025 0.000 2.279 11 M HA -0.170 4.310 4.480 0.000 0.000 0.264 11 M C 2.239 178.611 176.300 0.121 0.000 1.062 11 M CA 1.535 56.868 55.300 0.055 0.000 1.099 11 M CB -0.289 32.295 32.600 -0.027 0.000 1.394 11 M HN 0.145 nan 8.290 nan 0.000 0.426 12 K N -0.107 120.297 120.400 0.007 0.000 2.025 12 K HA -0.173 4.147 4.320 0.000 0.000 0.207 12 K C 1.792 178.442 176.600 0.083 0.000 1.049 12 K CA 1.416 57.692 56.287 -0.018 0.000 0.933 12 K CB -0.083 32.311 32.500 -0.177 0.000 0.714 12 K HN 0.283 nan 8.250 nan 0.000 0.438 13 H N -0.991 118.168 119.070 0.149 0.000 2.428 13 H HA -0.104 4.452 4.556 0.000 0.000 0.296 13 H C 1.567 176.992 175.328 0.162 0.000 1.062 13 H CA 1.251 57.379 56.048 0.134 0.000 1.350 13 H CB -0.542 29.302 29.762 0.135 0.000 1.403 13 H HN 0.463 nan 8.280 nan 0.000 0.533 14 W N 2.503 123.894 121.300 0.151 0.000 2.342 14 W HA -0.157 4.503 4.660 0.000 0.000 0.297 14 W C 2.194 178.756 176.519 0.073 0.000 1.213 14 W CA 1.411 58.816 57.345 0.100 0.000 1.251 14 W CB 0.109 29.612 29.460 0.072 0.000 1.136 14 W HN -0.085 nan 8.180 nan 0.000 0.526 15 K N 0.566 121.183 120.400 0.362 0.000 1.965 15 K HA -0.224 4.097 4.320 0.000 0.000 0.220 15 K C 1.807 178.411 176.600 0.007 0.000 1.046 15 K CA 2.257 58.659 56.287 0.192 0.000 0.974 15 K CB -1.029 31.590 32.500 0.198 0.000 0.738 15 K HN 0.254 nan 8.250 nan 0.000 0.444 16 E N 0.865 121.107 120.200 0.069 0.000 2.149 16 E HA -0.345 4.005 4.350 0.000 0.000 0.215 16 E C 2.163 178.741 176.600 -0.038 0.000 1.055 16 E CA 1.907 58.330 56.400 0.039 0.000 0.870 16 E CB -0.284 29.482 29.700 0.109 0.000 0.764 16 E HN 0.384 nan 8.360 nan 0.000 0.463 17 Q N 1.144 120.906 119.800 -0.063 0.000 2.084 17 Q HA -0.262 4.078 4.340 0.000 0.000 0.215 17 Q C 0.614 176.497 176.000 -0.194 0.000 1.020 17 Q CA 2.221 57.939 55.803 -0.141 0.000 0.887 17 Q CB -0.167 28.439 28.738 -0.221 0.000 0.975 17 Q HN 0.220 nan 8.270 nan 0.000 0.413 18 R N -0.275 120.048 120.500 -0.294 0.000 3.436 18 R HA 0.555 4.895 4.340 0.000 0.000 0.247 18 R C 0.614 176.819 176.300 -0.159 0.000 1.434 18 R CA 0.247 56.193 56.100 -0.255 0.000 1.543 18 R CB 0.580 30.648 30.300 -0.387 0.000 1.289 18 R HN 0.254 nan 8.270 nan 0.000 0.664 19 A N 2.447 125.207 122.820 -0.100 0.000 2.365 19 A HA -0.248 4.072 4.320 0.000 0.000 0.201 19 A C 2.273 179.830 177.584 -0.045 0.000 1.169 19 A CA 1.984 53.988 52.037 -0.056 0.000 0.869 19 A CB -1.274 17.703 19.000 -0.039 0.000 0.810 19 A HN 0.704 nan 8.150 nan 0.000 0.540 20 A N -1.525 121.272 122.820 -0.037 0.000 1.933 20 A HA -0.052 4.268 4.320 0.000 0.000 0.218 20 A C 1.445 179.011 177.584 -0.031 0.000 1.175 20 A CA 1.625 53.646 52.037 -0.027 0.000 0.628 20 A CB -0.696 18.290 19.000 -0.023 0.000 0.814 20 A HN 0.748 nan 8.150 nan 0.000 0.444 21 Q N -0.244 119.527 119.800 -0.047 0.000 2.748 21 Q HA -0.053 4.287 4.340 0.000 0.000 0.385 21 Q C -0.461 175.521 176.000 -0.030 0.000 1.156 21 Q CA 0.766 56.540 55.803 -0.048 0.000 1.143 21 Q CB 0.291 28.979 28.738 -0.084 0.000 1.138 21 Q HN 0.269 nan 8.270 nan 0.000 0.445 22 K N 4.149 124.541 120.400 -0.014 0.000 2.110 22 K HA 0.455 4.775 4.320 0.000 0.000 0.263 22 K C -2.420 174.192 176.600 0.019 0.000 0.975 22 K CA -2.052 54.238 56.287 0.004 0.000 0.895 22 K CB 0.985 33.489 32.500 0.005 0.000 1.060 22 K HN 0.420 nan 8.250 nan 0.000 0.448 23 P HA 0.006 nan 4.420 nan 0.000 0.264 23 P C -0.991 176.338 177.300 0.048 0.000 1.183 23 P CA 0.062 63.200 63.100 0.063 0.000 0.763 23 P CB 0.380 32.118 31.700 0.063 0.000 0.807 24 D N 0.726 121.162 120.400 0.059 0.000 2.329 24 D HA 0.156 4.796 4.640 0.000 0.000 0.246 24 D C 0.001 176.322 176.300 0.034 0.000 1.111 24 D CA -0.348 53.677 54.000 0.042 0.000 0.941 24 D CB 0.331 41.161 40.800 0.049 0.000 1.169 24 D HN -0.026 nan 8.370 nan 0.000 0.441 25 V N 1.699 121.627 119.914 0.022 0.000 2.637 25 V HA -0.028 4.093 4.120 0.000 0.000 0.296 25 V C 0.336 176.438 176.094 0.014 0.000 1.046 25 V CA -0.570 61.740 62.300 0.016 0.000 1.066 25 V CB 0.846 32.675 31.823 0.011 0.000 0.968 25 V HN 0.335 nan 8.190 nan 0.000 0.483 26 L N 6.504 127.734 121.223 0.011 0.000 2.410 26 L HA 0.397 4.737 4.340 0.000 0.000 0.273 26 L C 0.516 177.386 176.870 -0.000 0.000 1.144 26 L CA 0.831 55.674 54.840 0.004 0.000 0.863 26 L CB 0.601 42.661 42.059 0.002 0.000 1.140 26 L HN 1.016 nan 8.230 nan 0.000 0.463 27 T N 0.717 115.267 114.554 -0.007 0.000 2.907 27 T HA 0.742 5.092 4.350 0.000 0.000 0.290 27 T C 0.226 174.915 174.700 -0.019 0.000 1.066 27 T CA -0.102 61.992 62.100 -0.009 0.000 1.012 27 T CB 1.360 70.223 68.868 -0.009 0.000 1.184 27 T HN 0.717 nan 8.240 nan 0.000 0.522 28 T N -1.480 113.064 114.554 -0.017 0.000 2.770 28 T HA 0.479 4.829 4.350 0.000 0.000 0.281 28 T C 1.824 176.503 174.700 -0.035 0.000 0.981 28 T CA -0.102 61.984 62.100 -0.024 0.000 0.955 28 T CB 0.054 68.914 68.868 -0.012 0.000 1.060 28 T HN 0.958 nan 8.240 nan 0.000 0.531 29 G N -0.440 108.334 108.800 -0.044 0.000 2.462 29 G HA2 0.060 4.020 3.960 0.000 0.000 0.220 29 G HA3 0.060 4.020 3.960 0.000 0.000 0.220 29 G C 1.351 176.234 174.900 -0.028 0.000 1.121 29 G CA 0.379 45.448 45.100 -0.051 0.000 0.758 29 G HN 1.041 nan 8.290 nan 0.000 0.559 30 G N -0.640 108.149 108.800 -0.017 0.000 3.026 30 G HA2 0.378 4.338 3.960 0.000 0.000 0.208 30 G HA3 0.378 4.338 3.960 0.000 0.000 0.208 30 G C 1.290 176.185 174.900 -0.008 0.000 1.169 30 G CA 0.466 45.560 45.100 -0.009 0.000 0.788 30 G HN 1.329 nan 8.290 nan 0.000 0.533 31 G N -0.188 108.604 108.800 -0.012 0.000 2.205 31 G HA2 -0.285 3.675 3.960 0.000 0.000 0.261 31 G HA3 -0.285 3.675 3.960 0.000 0.000 0.261 31 G C 0.274 175.171 174.900 -0.005 0.000 0.980 31 G CA 0.086 45.181 45.100 -0.008 0.000 0.632 31 G HN 0.599 nan 8.290 nan 0.000 0.533 32 N N 2.530 121.227 118.700 -0.004 0.000 2.452 32 N HA 0.415 5.155 4.740 0.000 0.000 0.266 32 N C -2.558 172.952 175.510 -0.000 0.000 1.209 32 N CA -1.087 51.963 53.050 -0.001 0.000 0.929 32 N CB 0.922 39.410 38.487 0.001 0.000 1.063 32 N HN 0.164 nan 8.380 nan 0.000 0.472 33 P HA 0.013 nan 4.420 nan 0.000 0.271 33 P C -0.687 176.615 177.300 0.004 0.000 1.216 33 P CA -0.149 62.953 63.100 0.003 0.000 0.776 33 P CB 0.747 32.449 31.700 0.004 0.000 0.881 34 V N 2.634 122.551 119.914 0.005 0.000 2.481 34 V HA 0.405 4.526 4.120 0.000 0.000 0.286 34 V C 1.638 177.737 176.094 0.008 0.000 1.042 34 V CA 0.198 62.503 62.300 0.007 0.000 0.928 34 V CB 0.923 32.751 31.823 0.007 0.000 0.986 34 V HN 0.767 nan 8.190 nan 0.000 0.462 35 G N 2.472 111.278 108.800 0.009 0.000 2.404 35 G HA2 -0.035 3.926 3.960 0.000 0.000 0.213 35 G HA3 -0.035 3.926 3.960 0.000 0.000 0.213 35 G C 0.147 175.051 174.900 0.007 0.000 1.189 35 G CA 0.938 46.043 45.100 0.008 0.000 0.796 35 G HN 0.753 nan 8.290 nan 0.000 0.532 36 D N -1.584 118.821 120.400 0.009 0.000 2.478 36 D HA 0.215 4.855 4.640 0.000 0.000 0.240 36 D C 0.422 176.729 176.300 0.011 0.000 1.364 36 D CA -0.563 53.441 54.000 0.007 0.000 0.987 36 D CB 1.136 41.939 40.800 0.004 0.000 1.328 36 D HN -0.052 nan 8.370 nan 0.000 0.584 37 K N 2.945 123.351 120.400 0.009 0.000 2.487 37 K HA 0.155 4.476 4.320 0.000 0.000 0.192 37 K C 0.828 177.435 176.600 0.012 0.000 1.027 37 K CA 0.228 56.523 56.287 0.014 0.000 1.054 37 K CB 0.261 32.764 32.500 0.006 0.000 0.824 37 K HN 0.557 nan 8.250 nan 0.000 0.510 38 L N -0.088 121.138 121.223 0.004 0.000 2.616 38 L HA 0.144 4.485 4.340 0.000 0.000 0.229 38 L C 0.075 176.941 176.870 -0.006 0.000 1.110 38 L CA -0.027 54.812 54.840 -0.002 0.000 0.884 38 L CB 0.157 42.211 42.059 -0.008 0.000 1.115 38 L HN -0.034 nan 8.230 nan 0.000 0.481 39 N N -0.292 118.405 118.700 -0.004 0.000 2.258 39 N HA 0.252 4.992 4.740 0.000 0.000 0.299 39 N C -0.980 174.519 175.510 -0.018 0.000 1.047 39 N CA -0.182 52.858 53.050 -0.016 0.000 0.814 39 N CB 2.266 40.743 38.487 -0.016 0.000 1.413 39 N HN -0.194 nan 8.380 nan 0.000 0.478 40 S N 1.110 116.781 115.700 -0.048 0.000 2.545 40 S HA 0.254 4.725 4.470 0.000 0.000 0.275 40 S C 0.161 174.724 174.600 -0.062 0.000 1.299 40 S CA -0.597 57.557 58.200 -0.078 0.000 1.048 40 S CB 0.405 63.501 63.200 -0.173 0.000 0.938 40 S HN 0.386 nan 8.310 nan 0.000 0.496 41 L N 6.011 127.206 121.223 -0.046 0.000 2.407 41 L HA 0.354 4.694 4.340 0.000 0.000 0.282 41 L C 0.171 177.014 176.870 -0.045 0.000 1.110 41 L CA 0.331 55.152 54.840 -0.031 0.000 0.863 41 L CB -0.187 41.868 42.059 -0.008 0.000 1.207 41 L HN 0.728 nan 8.230 nan 0.000 0.454 42 T N 1.187 115.715 114.554 -0.043 0.000 2.916 42 T HA 0.394 4.744 4.350 0.000 0.000 0.292 42 T C -0.333 174.350 174.700 -0.029 0.000 1.064 42 T CA -0.757 61.317 62.100 -0.044 0.000 1.011 42 T CB 1.694 70.529 68.868 -0.055 0.000 1.152 42 T HN 0.302 nan 8.240 nan 0.000 0.510 43 V N 1.954 121.852 119.914 -0.026 0.000 2.387 43 V HA 0.583 4.703 4.120 0.000 0.000 0.260 43 V C 0.672 176.755 176.094 -0.020 0.000 1.054 43 V CA 1.265 63.554 62.300 -0.019 0.000 0.967 43 V CB -0.812 31.002 31.823 -0.016 0.000 1.036 43 V HN 1.796 nan 8.190 nan 0.000 0.481 44 G N 7.198 115.988 108.800 -0.017 0.000 2.731 44 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 44 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 44 G C -1.424 173.464 174.900 -0.021 0.000 1.395 44 G CA -0.224 44.866 45.100 -0.017 0.000 0.870 44 G HN 0.652 nan 8.290 nan 0.000 0.591 45 P HA -0.112 nan 4.420 nan 0.000 0.220 45 P C 0.924 178.210 177.300 -0.025 0.000 1.144 45 P CA 1.308 64.395 63.100 -0.021 0.000 0.800 45 P CB 0.105 31.794 31.700 -0.017 0.000 0.772 46 R N -0.411 120.075 120.500 -0.023 0.000 2.698 46 R HA 0.387 4.728 4.340 0.000 0.000 0.422 46 R C 0.759 177.044 176.300 -0.026 0.000 1.073 46 R CA -0.258 55.827 56.100 -0.025 0.000 1.054 46 R CB 1.124 31.411 30.300 -0.020 0.000 1.373 46 R HN 0.082 nan 8.270 nan 0.000 0.593 47 G N 1.567 110.350 108.800 -0.028 0.000 2.491 47 G HA2 0.512 4.472 3.960 0.000 0.000 0.327 47 G HA3 0.512 4.472 3.960 0.000 0.000 0.327 47 G C -2.567 172.311 174.900 -0.037 0.000 1.189 47 G CA -1.357 43.726 45.100 -0.028 0.000 0.956 47 G HN -0.147 nan 8.290 nan 0.000 0.491 48 P HA 0.125 nan 4.420 nan 0.000 0.271 48 P C -0.078 177.189 177.300 -0.054 0.000 1.233 48 P CA -0.482 62.593 63.100 -0.042 0.000 0.789 48 P CB 0.763 32.446 31.700 -0.029 0.000 0.951 49 L N 1.738 122.918 121.223 -0.072 0.000 2.349 49 L HA 0.210 4.550 4.340 0.000 0.000 0.275 49 L C -0.347 176.488 176.870 -0.058 0.000 1.115 49 L CA -0.651 54.130 54.840 -0.099 0.000 0.820 49 L CB 0.294 42.251 42.059 -0.171 0.000 1.135 49 L HN 0.142 nan 8.230 nan 0.000 0.445 50 L N 5.222 126.418 121.223 -0.044 0.000 2.275 50 L HA 0.115 4.455 4.340 0.000 0.000 0.288 50 L C 1.137 178.020 176.870 0.021 0.000 1.046 50 L CA 0.081 54.916 54.840 -0.009 0.000 0.805 50 L CB 1.497 43.553 42.059 -0.004 0.000 1.193 50 L HN 0.558 nan 8.230 nan 0.000 0.426 51 V N 1.905 121.840 119.914 0.035 0.000 3.026 51 V HA -0.222 3.898 4.120 0.000 0.000 0.265 51 V C 1.744 177.876 176.094 0.064 0.000 1.121 51 V CA 1.520 63.858 62.300 0.063 0.000 1.142 51 V CB -0.692 31.160 31.823 0.049 0.000 0.730 51 V HN 1.000 nan 8.190 nan 0.000 0.503 52 Q N 0.513 120.339 119.800 0.044 0.000 2.436 52 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 52 Q C 0.857 176.887 176.000 0.052 0.000 0.965 52 Q CA 0.951 56.777 55.803 0.039 0.000 0.910 52 Q CB -0.115 28.638 28.738 0.024 0.000 0.980 52 Q HN 0.764 nan 8.270 nan 0.000 0.491 53 D N 0.561 121.004 120.400 0.073 0.000 2.619 53 D HA -0.015 4.626 4.640 0.000 0.000 0.224 53 D C 1.241 177.630 176.300 0.148 0.000 1.133 53 D CA -0.129 53.931 54.000 0.099 0.000 1.017 53 D CB 0.710 41.567 40.800 0.095 0.000 1.077 53 D HN 0.176 nan 8.370 nan 0.000 0.503 54 V N 1.010 120.979 119.914 0.092 0.000 2.490 54 V HA -0.201 3.919 4.120 0.000 0.000 0.250 54 V C 2.162 178.292 176.094 0.060 0.000 1.061 54 V CA 0.971 63.313 62.300 0.070 0.000 1.064 54 V CB -0.888 30.959 31.823 0.040 0.000 0.670 54 V HN 0.262 nan 8.190 nan 0.000 0.461 55 V N 0.671 120.629 119.914 0.072 0.000 2.219 55 V HA -0.278 3.843 4.120 0.000 0.000 0.248 55 V C 2.338 178.472 176.094 0.066 0.000 1.053 55 V CA 2.825 65.160 62.300 0.057 0.000 1.009 55 V CB -1.055 30.806 31.823 0.064 0.000 0.636 55 V HN 0.639 nan 8.190 nan 0.000 0.445 56 F N 1.785 121.735 119.950 -0.000 0.000 2.027 56 F HA -0.304 4.224 4.527 0.000 0.000 0.297 56 F C 2.484 178.292 175.800 0.014 0.000 1.129 56 F CA 2.669 60.669 58.000 0.000 0.000 1.195 56 F CB -1.190 37.808 39.000 -0.003 0.000 0.960 56 F HN 0.168 nan 8.300 nan 0.000 0.485 57 T N -0.210 114.180 114.554 -0.274 0.000 2.778 57 T HA -0.280 4.071 4.350 0.000 0.000 0.269 57 T C 1.435 175.987 174.700 -0.247 0.000 1.050 57 T CA 1.755 63.642 62.100 -0.354 0.000 1.137 57 T CB -0.690 68.171 68.868 -0.012 0.000 0.860 57 T HN 0.528 nan 8.240 nan 0.000 0.468 58 D N 0.726 121.046 120.400 -0.133 0.000 2.084 58 D HA -0.107 4.533 4.640 0.000 0.000 0.194 58 D C 2.166 178.418 176.300 -0.079 0.000 0.990 58 D CA 1.316 55.272 54.000 -0.073 0.000 0.826 58 D CB -0.123 40.655 40.800 -0.037 0.000 0.971 58 D HN 0.483 nan 8.370 nan 0.000 0.453 59 E N -1.169 118.960 120.200 -0.117 0.000 2.015 59 E HA -0.189 4.162 4.350 0.000 0.000 0.191 59 E C 1.993 178.551 176.600 -0.070 0.000 0.991 59 E CA 0.790 57.144 56.400 -0.076 0.000 0.802 59 E CB -0.130 29.520 29.700 -0.082 0.000 0.759 59 E HN 0.160 nan 8.360 nan 0.000 0.447 60 M N 0.870 120.300 119.600 -0.283 0.000 2.106 60 M HA -0.175 4.305 4.480 0.000 0.000 0.259 60 M C 2.024 178.287 176.300 -0.062 0.000 1.068 60 M CA 1.877 57.039 55.300 -0.230 0.000 1.100 60 M CB -0.736 31.466 32.600 -0.663 0.000 1.351 60 M HN 0.217 nan 8.290 nan 0.000 0.404 61 A N -1.783 120.971 122.820 -0.110 0.000 1.972 61 A HA -0.216 4.104 4.320 0.000 0.000 0.219 61 A C 2.297 179.870 177.584 -0.019 0.000 1.169 61 A CA 1.853 53.858 52.037 -0.053 0.000 0.635 61 A CB -1.059 17.911 19.000 -0.051 0.000 0.810 61 A HN 0.702 nan 8.150 nan 0.000 0.446 62 H N -1.993 117.052 119.070 -0.041 0.000 2.343 62 H HA -0.087 4.470 4.556 0.000 0.000 0.303 62 H C 1.933 177.249 175.328 -0.019 0.000 1.068 62 H CA 1.735 57.763 56.048 -0.033 0.000 1.359 62 H CB -0.324 29.422 29.762 -0.027 0.000 1.402 62 H HN 0.472 nan 8.280 nan 0.000 0.515 63 F N 2.505 122.459 119.950 0.007 0.000 2.120 63 F HA -0.228 4.299 4.527 0.000 0.000 0.300 63 F C 1.791 177.538 175.800 -0.089 0.000 1.095 63 F CA 1.818 59.798 58.000 -0.033 0.000 1.249 63 F CB -0.450 38.531 39.000 -0.033 0.000 0.995 63 F HN 0.094 nan 8.300 nan 0.000 0.480 64 D N 0.235 120.536 120.400 -0.165 0.000 2.354 64 D HA -0.133 4.507 4.640 0.000 0.000 0.216 64 D C 1.321 177.456 176.300 -0.275 0.000 0.970 64 D CA 1.047 54.906 54.000 -0.235 0.000 0.905 64 D CB -0.220 40.532 40.800 -0.079 0.000 0.903 64 D HN 0.485 nan 8.370 nan 0.000 0.508 65 R N -0.341 119.970 120.500 -0.316 0.000 2.616 65 R HA 0.233 4.573 4.340 0.000 0.000 0.427 65 R C 1.038 177.136 176.300 -0.338 0.000 1.030 65 R CA -0.166 55.761 56.100 -0.288 0.000 1.133 65 R CB 0.476 30.625 30.300 -0.253 0.000 1.444 65 R HN 0.039 nan 8.270 nan 0.000 0.578 66 E N 1.262 121.230 120.200 -0.387 0.000 2.153 66 E HA -0.066 4.284 4.350 0.000 0.000 0.194 66 E C 0.238 176.690 176.600 -0.247 0.000 0.988 66 E CA 0.933 57.120 56.400 -0.356 0.000 0.811 66 E CB 0.301 29.799 29.700 -0.337 0.000 0.746 66 E HN 0.135 nan 8.360 nan 0.000 0.466 67 R N 1.177 121.572 120.500 -0.175 0.000 2.357 67 R HA 0.330 4.670 4.340 0.000 0.000 0.296 67 R C 0.381 176.683 176.300 0.003 0.000 1.052 67 R CA -0.215 55.856 56.100 -0.047 0.000 0.988 67 R CB 0.679 30.941 30.300 -0.062 0.000 1.025 67 R HN 0.147 nan 8.270 nan 0.000 0.469 68 I N -0.910 119.712 120.570 0.088 0.000 2.910 68 I HA 0.581 4.751 4.170 0.000 0.000 0.310 68 I C -2.238 173.889 176.117 0.016 0.000 1.043 68 I CA -3.028 58.296 61.300 0.041 0.000 1.053 68 I CB 1.504 39.548 38.000 0.074 0.000 1.242 68 I HN 0.250 nan 8.210 nan 0.000 0.452 69 P HA 0.067 nan 4.420 nan 0.000 0.265 69 P C -0.814 176.497 177.300 0.018 0.000 1.193 69 P CA -0.081 63.014 63.100 -0.008 0.000 0.765 69 P CB 0.426 32.104 31.700 -0.036 0.000 0.823 70 E N 3.190 123.414 120.200 0.040 0.000 2.371 70 E HA 0.128 4.479 4.350 0.000 0.000 0.257 70 E C -0.460 176.170 176.600 0.049 0.000 1.134 70 E CA -0.743 55.688 56.400 0.051 0.000 0.919 70 E CB 0.640 30.376 29.700 0.060 0.000 1.025 70 E HN 0.251 nan 8.360 nan 0.000 0.438 71 R N 1.149 121.683 120.500 0.056 0.000 2.638 71 R HA -0.044 4.296 4.340 0.000 0.000 0.268 71 R C 1.086 177.420 176.300 0.056 0.000 1.006 71 R CA 0.074 56.209 56.100 0.059 0.000 1.088 71 R CB 0.601 30.954 30.300 0.088 0.000 0.950 71 R HN 0.537 nan 8.270 nan 0.000 0.419 72 V N 3.813 123.751 119.914 0.039 0.000 2.490 72 V HA -0.120 4.000 4.120 0.000 0.000 0.250 72 V C 0.432 176.558 176.094 0.053 0.000 1.061 72 V CA 1.678 64.000 62.300 0.036 0.000 1.064 72 V CB 0.210 32.041 31.823 0.012 0.000 0.670 72 V HN 0.543 nan 8.190 nan 0.000 0.461 73 V N -4.065 115.910 119.914 0.102 0.000 3.087 73 V HA 0.563 4.683 4.120 0.000 0.000 0.306 73 V C -0.074 176.193 176.094 0.288 0.000 1.187 73 V CA -0.893 61.505 62.300 0.163 0.000 0.999 73 V CB 1.533 33.530 31.823 0.290 0.000 1.049 73 V HN 0.397 nan 8.190 nan 0.000 0.431 74 H N 0.610 119.718 119.070 0.063 0.000 2.880 74 H HA -0.201 4.355 4.556 0.000 0.000 0.304 74 H C 1.412 176.782 175.328 0.069 0.000 1.259 74 H CA 0.700 56.794 56.048 0.076 0.000 1.153 74 H CB -1.021 28.794 29.762 0.088 0.000 1.395 74 H HN 1.187 nan 8.280 nan 0.000 0.420 75 A N 0.619 123.517 122.820 0.131 0.000 1.968 75 A HA -0.064 4.256 4.320 0.000 0.000 0.217 75 A C 1.477 179.135 177.584 0.124 0.000 1.169 75 A CA 1.372 53.475 52.037 0.110 0.000 0.638 75 A CB 0.115 19.158 19.000 0.071 0.000 0.812 75 A HN 0.244 nan 8.150 nan 0.000 0.446 76 K N 0.134 120.601 120.400 0.113 0.000 2.292 76 K HA 0.518 4.838 4.320 0.000 0.000 0.270 76 K C -0.037 176.662 176.600 0.164 0.000 1.062 76 K CA 0.520 56.885 56.287 0.130 0.000 0.916 76 K CB 0.531 33.088 32.500 0.094 0.000 1.166 76 K HN 0.303 nan 8.250 nan 0.000 0.458 77 G N 1.353 110.279 108.800 0.209 0.000 2.721 77 G HA2 0.782 4.742 3.960 0.000 0.000 0.296 77 G HA3 0.782 4.742 3.960 0.000 0.000 0.296 77 G C -1.695 173.380 174.900 0.291 0.000 1.383 77 G CA -0.560 44.666 45.100 0.209 0.000 0.788 77 G HN 0.686 nan 8.290 nan 0.000 0.500 78 A N -1.573 121.381 122.820 0.223 0.000 2.498 78 A HA 0.987 5.307 4.320 0.000 0.000 0.298 78 A C -0.105 177.577 177.584 0.162 0.000 1.075 78 A CA -0.002 52.220 52.037 0.310 0.000 0.714 78 A CB 1.877 21.076 19.000 0.332 0.000 1.299 78 A HN 2.044 nan 8.150 nan 0.000 0.407 79 G N -0.996 107.888 108.800 0.139 0.000 2.642 79 G HA2 0.916 4.876 3.960 0.000 0.000 0.293 79 G HA3 0.916 4.876 3.960 0.000 0.000 0.293 79 G C -0.722 174.112 174.900 -0.110 0.000 1.341 79 G CA 0.033 45.083 45.100 -0.084 0.000 0.916 79 G HN 2.003 nan 8.290 nan 0.000 0.474 80 A N -0.555 122.055 122.820 -0.349 0.000 2.599 80 A HA 0.877 5.197 4.320 0.000 0.000 0.290 80 A C -1.981 175.218 177.584 -0.642 0.000 1.101 80 A CA -0.727 51.128 52.037 -0.304 0.000 0.674 80 A CB 1.080 20.074 19.000 -0.009 0.000 1.277 80 A HN 0.778 nan 8.150 nan 0.000 0.419 81 F N -0.551 119.400 119.950 0.001 0.000 2.563 81 F HA 0.816 5.344 4.527 0.000 0.000 0.316 81 F C 0.895 176.687 175.800 -0.014 0.000 1.076 81 F CA 0.396 58.394 58.000 -0.002 0.000 0.921 81 F CB 2.622 41.621 39.000 -0.003 0.000 1.209 81 F HN 1.064 nan 8.300 nan 0.000 0.462 82 G N 0.453 109.352 108.800 0.165 0.000 2.726 82 G HA2 0.536 4.496 3.960 0.000 0.000 0.198 82 G HA3 0.536 4.496 3.960 0.000 0.000 0.198 82 G C -2.115 172.888 174.900 0.171 0.000 1.195 82 G CA -0.457 44.690 45.100 0.078 0.000 0.951 82 G HN 0.719 nan 8.290 nan 0.000 0.532 83 Y N -1.606 118.747 120.300 0.089 0.000 2.625 83 Y HA 0.813 5.363 4.550 0.000 0.000 0.338 83 Y C -1.838 174.176 175.900 0.191 0.000 1.123 83 Y CA -2.427 55.747 58.100 0.123 0.000 1.046 83 Y CB 1.707 40.220 38.460 0.087 0.000 1.299 83 Y HN 0.731 nan 8.280 nan 0.000 0.464 84 F N 1.974 122.130 119.950 0.343 0.000 2.449 84 F HA 0.622 5.149 4.527 0.000 0.000 0.342 84 F C -0.896 175.135 175.800 0.385 0.000 1.127 84 F CA -0.735 57.453 58.000 0.313 0.000 0.975 84 F CB 1.616 40.867 39.000 0.419 0.000 1.146 84 F HN 0.773 nan 8.300 nan 0.000 0.444 85 E N 5.033 124.976 120.200 -0.429 0.000 2.171 85 E HA 0.496 4.846 4.350 0.000 0.000 0.271 85 E C -1.378 174.785 176.600 -0.730 0.000 0.916 85 E CA -0.960 55.183 56.400 -0.428 0.000 0.774 85 E CB 1.944 31.649 29.700 0.009 0.000 1.128 85 E HN 0.573 nan 8.360 nan 0.000 0.403 86 V N 3.726 123.312 119.914 -0.548 0.000 2.508 86 V HA 0.083 4.203 4.120 0.000 0.000 0.281 86 V C 1.167 177.213 176.094 -0.080 0.000 1.041 86 V CA 0.713 62.862 62.300 -0.252 0.000 1.016 86 V CB 1.105 32.874 31.823 -0.091 0.000 0.984 86 V HN 0.952 nan 8.190 nan 0.000 0.478 87 T N 0.280 114.861 114.554 0.045 0.000 3.058 87 T HA 0.299 4.649 4.350 0.000 0.000 0.278 87 T C 0.117 174.860 174.700 0.071 0.000 0.974 87 T CA -0.008 62.145 62.100 0.088 0.000 0.893 87 T CB -0.048 68.925 68.868 0.176 0.000 1.138 87 T HN 0.643 nan 8.240 nan 0.000 0.529 88 H N 0.566 119.652 119.070 0.026 0.000 2.974 88 H HA 0.553 5.109 4.556 0.000 0.000 0.366 88 H C -1.616 173.746 175.328 0.058 0.000 1.155 88 H CA -0.781 55.288 56.048 0.036 0.000 1.186 88 H CB 1.724 31.498 29.762 0.021 0.000 1.799 88 H HN 0.045 nan 8.280 nan 0.000 0.541 89 D N 2.730 123.210 120.400 0.133 0.000 2.325 89 D HA 0.109 4.749 4.640 0.000 0.000 0.251 89 D C 0.575 176.964 176.300 0.148 0.000 1.196 89 D CA -0.101 53.973 54.000 0.123 0.000 0.866 89 D CB 0.583 41.431 40.800 0.081 0.000 1.101 89 D HN 0.669 nan 8.370 nan 0.000 0.476 90 I N 0.854 121.510 120.570 0.143 0.000 3.966 90 I HA 0.131 4.301 4.170 0.000 0.000 0.324 90 I C 1.516 177.737 176.117 0.173 0.000 1.517 90 I CA -0.446 60.970 61.300 0.194 0.000 1.117 90 I CB 0.316 38.362 38.000 0.077 0.000 1.190 90 I HN 0.164 nan 8.210 nan 0.000 0.466 91 T N -0.370 114.258 114.554 0.123 0.000 2.897 91 T HA -0.205 4.146 4.350 0.000 0.000 0.271 91 T C 1.894 176.612 174.700 0.029 0.000 1.084 91 T CA 1.582 63.746 62.100 0.106 0.000 1.123 91 T CB -0.500 68.426 68.868 0.096 0.000 0.865 91 T HN 0.706 nan 8.240 nan 0.000 0.496 92 R N -0.521 119.936 120.500 -0.072 0.000 2.316 92 R HA 0.002 4.343 4.340 0.000 0.000 0.202 92 R C 1.119 177.230 176.300 -0.315 0.000 1.029 92 R CA 0.783 56.748 56.100 -0.224 0.000 1.018 92 R CB -0.428 29.664 30.300 -0.347 0.000 0.888 92 R HN 0.491 nan 8.270 nan 0.000 0.471 93 Y N -0.154 120.150 120.300 0.006 0.000 2.539 93 Y HA 0.274 4.824 4.550 0.000 0.000 0.284 93 Y C 1.063 176.965 175.900 0.004 0.000 1.134 93 Y CA 0.361 58.458 58.100 -0.005 0.000 1.251 93 Y CB 0.585 39.031 38.460 -0.023 0.000 1.260 93 Y HN 0.038 nan 8.280 nan 0.000 0.528 94 S N 0.091 115.907 115.700 0.193 0.000 2.548 94 S HA 0.359 4.829 4.470 0.000 0.000 0.286 94 S C -0.089 174.610 174.600 0.165 0.000 1.098 94 S CA -0.844 57.461 58.200 0.176 0.000 0.930 94 S CB 1.198 64.562 63.200 0.275 0.000 1.070 94 S HN 0.343 nan 8.310 nan 0.000 0.480 95 K N 2.152 122.608 120.400 0.094 0.000 2.372 95 K HA 0.493 4.813 4.320 0.000 0.000 0.200 95 K C 0.556 177.165 176.600 0.014 0.000 1.022 95 K CA -0.178 56.143 56.287 0.057 0.000 1.125 95 K CB 0.163 32.677 32.500 0.023 0.000 0.855 95 K HN 0.521 nan 8.250 nan 0.000 0.524 96 A N 2.253 125.067 122.820 -0.010 0.000 2.566 96 A HA -0.024 4.297 4.320 0.000 0.000 0.245 96 A C 0.799 178.245 177.584 -0.229 0.000 1.056 96 A CA 0.022 51.918 52.037 -0.236 0.000 0.757 96 A CB 0.162 18.819 19.000 -0.572 0.000 0.979 96 A HN 0.394 nan 8.150 nan 0.000 0.508 97 K N 1.995 122.275 120.400 -0.199 0.000 2.281 97 K HA -0.114 4.206 4.320 0.000 0.000 0.203 97 K C 1.647 178.158 176.600 -0.149 0.000 1.046 97 K CA 1.317 57.534 56.287 -0.116 0.000 0.938 97 K CB -0.125 32.325 32.500 -0.083 0.000 0.737 97 K HN 0.622 nan 8.250 nan 0.000 0.458 98 V N 0.215 119.918 119.914 -0.352 0.000 2.667 98 V HA -0.156 3.964 4.120 0.000 0.000 0.252 98 V C 0.941 176.950 176.094 -0.142 0.000 1.065 98 V CA 1.535 63.647 62.300 -0.314 0.000 1.083 98 V CB -0.233 31.239 31.823 -0.585 0.000 0.692 98 V HN 0.187 nan 8.190 nan 0.000 0.468 99 F N 0.136 120.119 119.950 0.055 0.000 2.727 99 F HA 0.302 4.829 4.527 0.000 0.000 0.302 99 F C 1.934 177.768 175.800 0.057 0.000 1.097 99 F CA 0.002 58.062 58.000 0.100 0.000 1.330 99 F CB -0.784 38.265 39.000 0.080 0.000 1.084 99 F HN 0.226 nan 8.300 nan 0.000 0.578 100 E N 1.093 121.379 120.200 0.142 0.000 2.217 100 E HA -0.293 4.057 4.350 0.000 0.000 0.219 100 E C -0.108 176.621 176.600 0.216 0.000 1.070 100 E CA 2.219 58.706 56.400 0.145 0.000 0.889 100 E CB -0.161 29.619 29.700 0.133 0.000 0.768 100 E HN 0.682 nan 8.360 nan 0.000 0.465 101 H N -3.701 115.425 119.070 0.093 0.000 3.094 101 H HA 0.310 4.866 4.556 0.000 0.000 0.346 101 H C -0.740 174.620 175.328 0.054 0.000 1.238 101 H CA -0.889 55.197 56.048 0.064 0.000 1.209 101 H CB 0.116 29.900 29.762 0.036 0.000 1.911 101 H HN -0.090 nan 8.280 nan 0.000 0.540 102 I N 2.799 123.450 120.570 0.135 0.000 2.828 102 I HA 0.109 4.280 4.170 0.000 0.000 0.292 102 I C 1.262 177.414 176.117 0.058 0.000 1.206 102 I CA 2.266 63.602 61.300 0.059 0.000 1.420 102 I CB -0.053 37.980 38.000 0.054 0.000 1.368 102 I HN 1.174 nan 8.210 nan 0.000 0.556 103 G N 5.087 113.856 108.800 -0.051 0.000 2.141 103 G HA2 -0.260 3.701 3.960 0.000 0.000 0.231 103 G HA3 -0.260 3.701 3.960 0.000 0.000 0.231 103 G C 0.162 174.980 174.900 -0.137 0.000 0.984 103 G CA 0.086 45.157 45.100 -0.048 0.000 0.660 103 G HN 0.682 nan 8.290 nan 0.000 0.525 104 K N 1.181 121.372 120.400 -0.349 0.000 2.258 104 K HA 0.620 4.941 4.320 0.000 0.000 0.284 104 K C 0.688 177.163 176.600 -0.209 0.000 1.051 104 K CA -0.723 55.322 56.287 -0.404 0.000 0.923 104 K CB 0.464 32.511 32.500 -0.755 0.000 1.046 104 K HN 0.278 nan 8.250 nan 0.000 0.474 105 R N 3.159 123.593 120.500 -0.110 0.000 2.532 105 R HA 0.425 4.766 4.340 0.000 0.000 0.295 105 R C -0.751 175.601 176.300 0.087 0.000 0.968 105 R CA -0.885 55.194 56.100 -0.034 0.000 0.916 105 R CB 1.751 31.965 30.300 -0.143 0.000 1.124 105 R HN 0.651 nan 8.270 nan 0.000 0.463 106 T N 3.203 117.905 114.554 0.246 0.000 2.881 106 T HA 0.354 4.704 4.350 0.000 0.000 0.290 106 T C -2.663 172.252 174.700 0.357 0.000 1.000 106 T CA -1.722 60.560 62.100 0.304 0.000 0.978 106 T CB 2.212 71.327 68.868 0.411 0.000 0.997 106 T HN 0.290 nan 8.240 nan 0.000 0.443 107 P HA 0.352 nan 4.420 nan 0.000 0.268 107 P C -0.557 176.990 177.300 0.413 0.000 1.205 107 P CA -0.384 62.923 63.100 0.346 0.000 0.771 107 P CB 0.305 32.188 31.700 0.305 0.000 0.858 108 I N -1.207 119.539 120.570 0.293 0.000 2.969 108 I HA 0.910 5.080 4.170 0.000 0.000 0.307 108 I C -1.505 174.714 176.117 0.171 0.000 1.149 108 I CA -1.573 59.760 61.300 0.055 0.000 1.008 108 I CB 2.577 40.366 38.000 -0.352 0.000 1.232 108 I HN 0.286 nan 8.210 nan 0.000 0.435 109 A N 3.782 126.615 122.820 0.021 0.000 2.401 109 A HA 0.902 5.222 4.320 0.000 0.000 0.310 109 A C -1.219 176.228 177.584 -0.227 0.000 1.075 109 A CA -0.633 51.378 52.037 -0.045 0.000 0.746 109 A CB 1.964 21.059 19.000 0.159 0.000 1.277 109 A HN 0.624 nan 8.150 nan 0.000 0.425 110 V N 1.070 120.756 119.914 -0.380 0.000 2.971 110 V HA 0.690 4.811 4.120 0.000 0.000 0.309 110 V C -0.355 175.455 176.094 -0.473 0.000 1.130 110 V CA -0.657 61.377 62.300 -0.443 0.000 0.964 110 V CB 2.191 33.685 31.823 -0.549 0.000 1.029 110 V HN 0.986 nan 8.190 nan 0.000 0.427 111 R N 2.228 122.394 120.500 -0.556 0.000 2.538 111 R HA 0.652 4.992 4.340 0.000 0.000 0.292 111 R C -1.947 173.988 176.300 -0.609 0.000 1.008 111 R CA -0.409 55.434 56.100 -0.428 0.000 0.896 111 R CB 1.403 31.639 30.300 -0.108 0.000 1.187 111 R HN 0.541 nan 8.270 nan 0.000 0.440 112 F N 1.618 121.358 119.950 -0.350 0.000 2.432 112 F HA 0.597 5.124 4.527 0.000 0.000 0.329 112 F C 0.595 176.240 175.800 -0.257 0.000 1.076 112 F CA -0.022 57.694 58.000 -0.474 0.000 1.018 112 F CB 2.123 40.471 39.000 -1.086 0.000 1.201 112 F HN 0.639 nan 8.300 nan 0.000 0.489 113 S N -0.920 114.851 115.700 0.118 0.000 2.636 113 S HA 0.656 5.127 4.470 0.000 0.000 0.266 113 S C -0.715 173.994 174.600 0.182 0.000 1.147 113 S CA -0.702 57.608 58.200 0.182 0.000 0.815 113 S CB 1.159 64.505 63.200 0.244 0.000 1.119 113 S HN 0.711 nan 8.310 nan 0.000 0.470 114 T N -1.066 113.552 114.554 0.107 0.000 2.902 114 T HA 0.738 5.088 4.350 0.000 0.000 0.287 114 T C 0.836 175.422 174.700 -0.191 0.000 1.048 114 T CA -0.101 62.009 62.100 0.018 0.000 0.941 114 T CB 0.459 69.340 68.868 0.023 0.000 1.432 114 T HN 0.695 nan 8.240 nan 0.000 0.586 115 V N -0.332 119.442 119.914 -0.233 0.000 3.001 115 V HA 0.358 4.478 4.120 0.000 0.000 0.228 115 V C 2.654 178.611 176.094 -0.228 0.000 1.204 115 V CA 0.756 62.803 62.300 -0.421 0.000 1.247 115 V CB -0.710 30.952 31.823 -0.269 0.000 1.093 115 V HN 1.001 nan 8.190 nan 0.000 0.504 116 A N 0.357 123.069 122.820 -0.181 0.000 2.132 116 A HA 0.381 4.701 4.320 0.000 0.000 0.213 116 A C 1.457 178.963 177.584 -0.131 0.000 1.154 116 A CA 0.854 52.781 52.037 -0.183 0.000 0.753 116 A CB -0.672 18.183 19.000 -0.241 0.000 0.826 116 A HN 0.547 nan 8.150 nan 0.000 0.469 117 G N 0.191 108.936 108.800 -0.092 0.000 2.483 117 G HA2 0.438 4.399 3.960 0.000 0.000 0.248 117 G HA3 0.438 4.399 3.960 0.000 0.000 0.248 117 G C -0.165 174.718 174.900 -0.028 0.000 1.248 117 G CA -0.292 44.773 45.100 -0.059 0.000 0.838 117 G HN 0.435 nan 8.290 nan 0.000 0.566 118 E N 0.492 120.679 120.200 -0.021 0.000 3.196 118 E HA 0.236 4.587 4.350 0.000 0.000 0.268 118 E C 1.794 178.413 176.600 0.031 0.000 1.430 118 E CA -0.150 56.254 56.400 0.007 0.000 1.176 118 E CB 0.318 30.023 29.700 0.009 0.000 1.228 118 E HN 0.297 nan 8.360 nan 0.000 0.730 119 S N -0.515 115.213 115.700 0.047 0.000 2.402 119 S HA -0.089 4.381 4.470 0.000 0.000 0.229 119 S C 1.781 176.411 174.600 0.050 0.000 1.021 119 S CA 1.055 59.292 58.200 0.063 0.000 0.974 119 S CB -0.393 62.852 63.200 0.075 0.000 0.800 119 S HN 0.650 nan 8.310 nan 0.000 0.484 120 G N 1.634 110.457 108.800 0.037 0.000 2.464 120 G HA2 -0.005 3.955 3.960 0.000 0.000 0.217 120 G HA3 -0.005 3.955 3.960 0.000 0.000 0.217 120 G C 0.709 175.625 174.900 0.027 0.000 1.138 120 G CA 0.490 45.608 45.100 0.031 0.000 0.793 120 G HN 0.610 nan 8.290 nan 0.000 0.539 121 S N 0.336 116.050 115.700 0.023 0.000 2.537 121 S HA 0.369 4.839 4.470 0.000 0.000 0.280 121 S C 0.471 175.087 174.600 0.028 0.000 1.335 121 S CA 0.083 58.293 58.200 0.016 0.000 1.025 121 S CB 0.762 63.964 63.200 0.004 0.000 0.836 121 S HN 0.892 nan 8.310 nan 0.000 0.523 122 A N 1.420 124.253 122.820 0.021 0.000 2.302 122 A HA 0.473 4.793 4.320 0.000 0.000 0.285 122 A C 0.772 178.379 177.584 0.038 0.000 1.105 122 A CA -0.566 51.489 52.037 0.030 0.000 0.816 122 A CB 0.207 19.215 19.000 0.013 0.000 1.067 122 A HN 0.896 nan 8.150 nan 0.000 0.489 123 D N 0.408 120.845 120.400 0.061 0.000 2.137 123 D HA -0.054 4.586 4.640 0.000 0.000 0.202 123 D C 1.325 177.653 176.300 0.047 0.000 0.970 123 D CA 2.141 56.191 54.000 0.083 0.000 0.837 123 D CB -0.347 40.526 40.800 0.122 0.000 0.981 123 D HN 0.660 nan 8.370 nan 0.000 0.475 124 T N 0.153 114.708 114.554 0.002 0.000 4.098 124 T HA 0.372 4.722 4.350 0.000 0.000 0.291 124 T C 0.179 174.849 174.700 -0.049 0.000 1.440 124 T CA -0.623 61.449 62.100 -0.048 0.000 1.164 124 T CB -0.923 67.860 68.868 -0.142 0.000 1.313 124 T HN -0.066 nan 8.240 nan 0.000 0.951 125 V N -0.435 119.462 119.914 -0.027 0.000 2.823 125 V HA 0.654 4.774 4.120 0.000 0.000 0.312 125 V C 0.142 176.210 176.094 -0.044 0.000 1.072 125 V CA -1.883 60.391 62.300 -0.044 0.000 0.937 125 V CB 1.643 33.438 31.823 -0.046 0.000 1.013 125 V HN 0.626 nan 8.190 nan 0.000 0.430 126 R N 2.088 122.542 120.500 -0.078 0.000 2.502 126 R HA 0.421 4.761 4.340 0.000 0.000 0.292 126 R C -0.858 175.395 176.300 -0.078 0.000 0.998 126 R CA 0.933 56.972 56.100 -0.101 0.000 1.056 126 R CB -0.072 30.097 30.300 -0.218 0.000 0.939 126 R HN 1.009 nan 8.270 nan 0.000 0.411 127 D N 3.630 124.021 120.400 -0.014 0.000 2.820 127 D HA 0.160 4.800 4.640 0.000 0.000 0.244 127 D C -2.796 173.556 176.300 0.088 0.000 1.106 127 D CA -0.926 53.091 54.000 0.028 0.000 0.741 127 D CB 1.389 42.184 40.800 -0.008 0.000 2.042 127 D HN 0.226 nan 8.370 nan 0.000 0.459 128 P HA 0.303 nan 4.420 nan 0.000 0.272 128 P C -0.646 176.743 177.300 0.148 0.000 1.254 128 P CA -0.324 62.870 63.100 0.155 0.000 0.795 128 P CB 0.497 32.346 31.700 0.247 0.000 1.022 129 R N 0.105 120.720 120.500 0.191 0.000 2.532 129 R HA 0.487 4.827 4.340 0.000 0.000 0.297 129 R C 0.135 176.609 176.300 0.291 0.000 0.984 129 R CA -0.620 55.614 56.100 0.224 0.000 0.884 129 R CB 1.728 32.173 30.300 0.241 0.000 1.182 129 R HN 0.629 nan 8.270 nan 0.000 0.442 130 G N 1.571 110.585 108.800 0.356 0.000 2.483 130 G HA2 0.314 4.274 3.960 0.000 0.000 0.248 130 G HA3 0.314 4.274 3.960 0.000 0.000 0.248 130 G C -0.893 174.112 174.900 0.177 0.000 1.248 130 G CA 0.064 45.356 45.100 0.320 0.000 0.838 130 G HN 0.402 nan 8.290 nan 0.000 0.566 131 F N 2.258 122.126 119.950 -0.136 0.000 3.050 131 F HA 0.583 5.110 4.527 0.000 0.000 0.382 131 F C 0.075 175.594 175.800 -0.467 0.000 1.246 131 F CA -1.906 55.910 58.000 -0.308 0.000 1.217 131 F CB 0.655 39.585 39.000 -0.117 0.000 1.795 131 F HN 0.650 nan 8.300 nan 0.000 0.622 132 A N 3.773 126.336 122.820 -0.428 0.000 2.289 132 A HA 0.749 5.069 4.320 0.000 0.000 0.298 132 A C -1.112 175.913 177.584 -0.931 0.000 1.208 132 A CA -0.415 51.080 52.037 -0.903 0.000 0.845 132 A CB 0.789 18.788 19.000 -1.668 0.000 1.125 132 A HN 0.319 nan 8.150 nan 0.000 0.517 133 V N 3.023 122.436 119.914 -0.836 0.000 2.495 133 V HA 0.446 4.567 4.120 0.000 0.000 0.298 133 V C 0.073 175.813 176.094 -0.590 0.000 1.031 133 V CA -0.729 61.110 62.300 -0.769 0.000 0.871 133 V CB 1.599 32.779 31.823 -1.072 0.000 0.988 133 V HN 0.916 nan 8.190 nan 0.000 0.432 134 K N 3.919 124.087 120.400 -0.387 0.000 2.274 134 K HA 0.617 4.937 4.320 0.000 0.000 0.262 134 K C -1.759 174.485 176.600 -0.594 0.000 0.961 134 K CA -0.478 55.597 56.287 -0.354 0.000 0.833 134 K CB 1.008 33.317 32.500 -0.319 0.000 1.102 134 K HN 0.488 nan 8.250 nan 0.000 0.436 135 F N 3.904 123.589 119.950 -0.441 0.000 2.411 135 F HA 0.290 4.817 4.527 0.000 0.000 0.352 135 F C -0.576 175.062 175.800 -0.269 0.000 1.123 135 F CA -0.680 57.170 58.000 -0.250 0.000 1.044 135 F CB 0.933 39.850 39.000 -0.139 0.000 1.135 135 F HN 0.424 nan 8.300 nan 0.000 0.461 136 Y N 1.801 122.164 120.300 0.105 0.000 2.691 136 Y HA 0.270 4.820 4.550 0.000 0.000 0.338 136 Y C 0.962 176.824 175.900 -0.063 0.000 1.148 136 Y CA -0.765 57.306 58.100 -0.049 0.000 1.430 136 Y CB 0.006 38.353 38.460 -0.189 0.000 1.303 136 Y HN 0.567 nan 8.280 nan 0.000 0.499 137 T N -2.282 112.308 114.554 0.060 0.000 2.897 137 T HA 0.243 4.594 4.350 0.000 0.000 0.278 137 T C 1.088 175.764 174.700 -0.040 0.000 0.981 137 T CA -0.608 61.502 62.100 0.015 0.000 0.973 137 T CB 1.260 70.115 68.868 -0.021 0.000 1.092 137 T HN 0.484 nan 8.240 nan 0.000 0.543 138 E N 0.155 120.329 120.200 -0.044 0.000 2.110 138 E HA -0.058 4.293 4.350 0.000 0.000 0.193 138 E C 0.987 177.555 176.600 -0.053 0.000 0.988 138 E CA 1.236 57.606 56.400 -0.049 0.000 0.804 138 E CB -0.043 29.636 29.700 -0.035 0.000 0.745 138 E HN 0.601 nan 8.360 nan 0.000 0.458 139 D N -0.018 120.344 120.400 -0.063 0.000 2.413 139 D HA 0.218 4.858 4.640 0.000 0.000 0.237 139 D C 0.367 176.633 176.300 -0.056 0.000 1.171 139 D CA 0.744 54.706 54.000 -0.062 0.000 0.839 139 D CB 0.086 40.837 40.800 -0.082 0.000 0.950 139 D HN 0.208 nan 8.370 nan 0.000 0.499 140 G N 0.610 109.379 108.800 -0.051 0.000 2.566 140 G HA2 -0.213 3.747 3.960 0.000 0.000 0.599 140 G HA3 -0.213 3.747 3.960 0.000 0.000 0.599 140 G C -0.504 174.376 174.900 -0.033 0.000 1.292 140 G CA -1.037 44.037 45.100 -0.042 0.000 0.922 140 G HN 0.130 nan 8.290 nan 0.000 0.514 141 N N -0.613 118.065 118.700 -0.037 0.000 2.530 141 N HA 0.517 5.257 4.740 0.000 0.000 0.277 141 N C -0.779 174.761 175.510 0.050 0.000 1.168 141 N CA -0.073 52.945 53.050 -0.053 0.000 0.979 141 N CB 1.250 39.644 38.487 -0.154 0.000 1.141 141 N HN 0.685 nan 8.380 nan 0.000 0.459 142 W N 2.356 123.568 121.300 -0.147 0.000 2.424 142 W HA 0.342 5.002 4.660 0.000 0.000 0.318 142 W C -1.427 175.051 176.519 -0.068 0.000 1.016 142 W CA -0.956 56.293 57.345 -0.160 0.000 1.268 142 W CB 0.451 29.724 29.460 -0.312 0.000 1.297 142 W HN 0.312 nan 8.180 nan 0.000 0.428 143 D N 6.020 126.317 120.400 -0.171 0.000 2.359 143 D HA 0.153 4.793 4.640 0.000 0.000 0.230 143 D C -0.665 175.303 176.300 -0.553 0.000 1.118 143 D CA -0.315 53.513 54.000 -0.287 0.000 0.844 143 D CB 1.694 42.466 40.800 -0.047 0.000 1.059 143 D HN 0.327 nan 8.370 nan 0.000 0.493 144 L N 4.360 125.090 121.223 -0.822 0.000 2.353 144 L HA 0.202 4.542 4.340 0.000 0.000 0.269 144 L C -0.591 175.935 176.870 -0.573 0.000 1.085 144 L CA -0.616 53.731 54.840 -0.821 0.000 0.938 144 L CB 0.771 42.111 42.059 -1.199 0.000 1.312 144 L HN 0.081 nan 8.230 nan 0.000 0.429 145 V N 5.755 125.427 119.914 -0.403 0.000 1.973 145 V HA 0.339 4.459 4.120 0.000 0.000 0.255 145 V C 1.408 177.357 176.094 -0.241 0.000 1.605 145 V CA 0.153 62.219 62.300 -0.389 0.000 1.542 145 V CB -0.893 30.699 31.823 -0.386 0.000 1.504 145 V HN 0.800 nan 8.190 nan 0.000 0.505 146 G N 1.839 110.520 108.800 -0.197 0.000 2.553 146 G HA2 0.381 4.342 3.960 0.000 0.000 0.278 146 G HA3 0.381 4.342 3.960 0.000 0.000 0.278 146 G C -0.278 174.617 174.900 -0.008 0.000 1.349 146 G CA -0.357 44.712 45.100 -0.051 0.000 1.037 146 G HN 0.505 nan 8.290 nan 0.000 0.508 147 N N -2.026 116.704 118.700 0.049 0.000 2.831 147 N HA 0.156 4.896 4.740 0.000 0.000 0.276 147 N C 0.540 176.155 175.510 0.176 0.000 1.416 147 N CA -0.532 52.601 53.050 0.139 0.000 0.799 147 N CB 1.265 39.835 38.487 0.138 0.000 1.554 147 N HN 0.641 nan 8.380 nan 0.000 0.541 148 N N -1.879 116.951 118.700 0.217 0.000 2.370 148 N HA 0.008 4.748 4.740 0.000 0.000 0.198 148 N C -0.307 175.356 175.510 0.256 0.000 1.156 148 N CA -0.015 53.197 53.050 0.269 0.000 0.839 148 N CB 0.512 39.160 38.487 0.267 0.000 0.989 148 N HN 0.290 nan 8.380 nan 0.000 0.468 149 T N 0.073 114.649 114.554 0.037 0.000 2.900 149 T HA 0.342 4.693 4.350 0.000 0.000 0.295 149 T C -2.401 172.005 174.700 -0.490 0.000 1.044 149 T CA -2.111 59.710 62.100 -0.465 0.000 0.995 149 T CB 2.046 70.453 68.868 -0.768 0.000 1.072 149 T HN -0.140 nan 8.240 nan 0.000 0.473 150 P HA 0.233 nan 4.420 nan 0.000 0.249 150 P C 0.395 177.426 177.300 -0.447 0.000 1.229 150 P CA 0.135 62.815 63.100 -0.700 0.000 0.788 150 P CB -0.191 30.997 31.700 -0.855 0.000 1.072 151 I N -5.936 114.365 120.570 -0.449 0.000 3.690 151 I HA 0.729 4.899 4.170 0.000 0.000 0.280 151 I C -0.605 175.407 176.117 -0.176 0.000 1.145 151 I CA -1.376 59.722 61.300 -0.337 0.000 1.144 151 I CB 0.967 38.687 38.000 -0.466 0.000 1.378 151 I HN -0.306 nan 8.210 nan 0.000 0.478 152 F N -1.316 118.407 119.950 -0.378 0.000 2.831 152 F HA 0.468 4.996 4.527 0.000 0.000 0.318 152 F C -0.407 175.184 175.800 -0.349 0.000 1.174 152 F CA -1.068 56.734 58.000 -0.329 0.000 0.918 152 F CB 1.346 40.304 39.000 -0.070 0.000 1.364 152 F HN 0.369 nan 8.300 nan 0.000 0.475 153 F N 1.990 121.446 119.950 -0.823 0.000 2.367 153 F HA 0.170 4.697 4.527 0.000 0.000 0.298 153 F C 0.840 176.504 175.800 -0.227 0.000 1.094 153 F CA 0.987 58.648 58.000 -0.566 0.000 1.409 153 F CB -0.128 38.314 39.000 -0.929 0.000 1.064 153 F HN 0.161 nan 8.300 nan 0.000 0.528 154 I N -1.752 118.936 120.570 0.197 0.000 3.145 154 I HA 0.511 4.681 4.170 0.000 0.000 0.313 154 I C 0.356 176.637 176.117 0.272 0.000 1.122 154 I CA -1.137 60.308 61.300 0.241 0.000 0.987 154 I CB 2.375 40.565 38.000 0.317 0.000 1.236 154 I HN -0.041 nan 8.210 nan 0.000 0.453 155 R N 0.130 120.751 120.500 0.202 0.000 2.572 155 R HA 0.409 4.749 4.340 0.000 0.000 0.370 155 R C -0.851 175.544 176.300 0.158 0.000 1.005 155 R CA -0.345 55.858 56.100 0.173 0.000 1.146 155 R CB 0.475 30.849 30.300 0.123 0.000 1.390 155 R HN 0.737 nan 8.270 nan 0.000 0.553 156 D N 0.416 120.924 120.400 0.181 0.000 2.736 156 D HA 0.234 4.874 4.640 0.000 0.000 0.243 156 D C 0.447 176.858 176.300 0.185 0.000 1.304 156 D CA -0.254 53.836 54.000 0.150 0.000 0.934 156 D CB 2.217 43.093 40.800 0.128 0.000 1.382 156 D HN 0.062 nan 8.370 nan 0.000 0.571 157 A N 3.967 126.873 122.820 0.144 0.000 2.093 157 A HA -0.175 4.145 4.320 0.000 0.000 0.222 157 A C 2.103 179.800 177.584 0.188 0.000 1.162 157 A CA 1.091 53.221 52.037 0.154 0.000 0.655 157 A CB -0.358 18.679 19.000 0.062 0.000 0.805 157 A HN 0.720 nan 8.150 nan 0.000 0.461 158 L N -1.406 119.904 121.223 0.144 0.000 2.275 158 L HA -0.102 4.239 4.340 0.000 0.000 0.215 158 L C 2.140 179.106 176.870 0.160 0.000 1.119 158 L CA 0.677 55.591 54.840 0.123 0.000 0.790 158 L CB -0.166 41.943 42.059 0.083 0.000 0.919 158 L HN 0.394 nan 8.230 nan 0.000 0.443 159 L N -2.592 118.770 121.223 0.231 0.000 2.375 159 L HA -0.083 4.257 4.340 0.000 0.000 0.215 159 L C 2.103 179.145 176.870 0.287 0.000 1.108 159 L CA 0.261 55.270 54.840 0.282 0.000 0.830 159 L CB -0.300 41.974 42.059 0.358 0.000 0.959 159 L HN 0.085 nan 8.230 nan 0.000 0.457 160 F N 2.054 122.123 119.950 0.197 0.000 2.043 160 F HA -0.211 4.316 4.527 0.000 0.000 0.297 160 F C -0.453 175.381 175.800 0.057 0.000 1.118 160 F CA 2.141 60.273 58.000 0.220 0.000 1.202 160 F CB -1.337 37.773 39.000 0.184 0.000 0.965 160 F HN 0.072 nan 8.300 nan 0.000 0.482 161 P HA -0.164 nan 4.420 nan 0.000 0.215 161 P C 2.016 179.007 177.300 -0.514 0.000 1.153 161 P CA 2.251 65.213 63.100 -0.230 0.000 0.853 161 P CB -0.121 31.471 31.700 -0.181 0.000 0.788 162 S N -1.529 113.980 115.700 -0.319 0.000 2.356 162 S HA -0.168 4.302 4.470 0.000 0.000 0.223 162 S C 1.620 175.874 174.600 -0.576 0.000 1.032 162 S CA 1.008 59.012 58.200 -0.327 0.000 1.005 162 S CB -1.105 62.063 63.200 -0.052 0.000 0.867 162 S HN 0.066 nan 8.310 nan 0.000 0.449 163 F N 2.846 122.311 119.950 -0.808 0.000 2.046 163 F HA -0.147 4.380 4.527 0.000 0.000 0.297 163 F C 1.884 177.184 175.800 -0.833 0.000 1.123 163 F CA 1.214 58.525 58.000 -1.147 0.000 1.199 163 F CB -0.787 37.861 39.000 -0.586 0.000 0.972 163 F HN 0.112 nan 8.300 nan 0.000 0.474 164 I N 0.588 120.564 120.570 -0.990 0.000 2.208 164 I HA -0.340 3.831 4.170 0.000 0.000 0.245 164 I C 2.642 178.441 176.117 -0.530 0.000 1.097 164 I CA 1.772 62.538 61.300 -0.892 0.000 1.363 164 I CB -1.788 35.833 38.000 -0.631 0.000 1.051 164 I HN 0.359 nan 8.210 nan 0.000 0.413 165 H N 0.445 119.208 119.070 -0.511 0.000 2.290 165 H HA -0.165 4.391 4.556 0.000 0.000 0.298 165 H C 2.465 177.540 175.328 -0.422 0.000 1.087 165 H CA 1.762 57.587 56.048 -0.372 0.000 1.291 165 H CB 0.094 29.699 29.762 -0.262 0.000 1.369 165 H HN 0.391 nan 8.280 nan 0.000 0.492 166 S N 0.496 115.956 115.700 -0.400 0.000 2.442 166 S HA -0.149 4.322 4.470 0.000 0.000 0.236 166 S C 1.867 176.153 174.600 -0.523 0.000 1.007 166 S CA 0.930 58.867 58.200 -0.439 0.000 0.965 166 S CB 0.016 62.889 63.200 -0.544 0.000 0.773 166 S HN 0.357 nan 8.310 nan 0.000 0.504 167 Q N 0.596 119.990 119.800 -0.675 0.000 2.389 167 Q HA 0.218 4.559 4.340 0.000 0.000 0.204 167 Q C 1.208 176.937 176.000 -0.451 0.000 0.944 167 Q CA 0.578 55.975 55.803 -0.677 0.000 0.908 167 Q CB 0.106 28.273 28.738 -0.952 0.000 1.002 167 Q HN 0.618 nan 8.270 nan 0.000 0.493 168 K N 0.661 120.835 120.400 -0.377 0.000 3.736 168 K HA 0.285 4.605 4.320 0.000 0.000 0.223 168 K C 0.560 177.006 176.600 -0.258 0.000 1.121 168 K CA -0.226 55.886 56.287 -0.290 0.000 1.731 168 K CB 0.176 32.520 32.500 -0.260 0.000 2.462 168 K HN -0.020 nan 8.250 nan 0.000 0.657 169 R N 1.413 121.764 120.500 -0.249 0.000 2.732 169 R HA 0.242 4.582 4.340 0.000 0.000 0.278 169 R C 0.095 176.297 176.300 -0.165 0.000 0.976 169 R CA -0.820 55.138 56.100 -0.237 0.000 0.963 169 R CB 0.755 30.823 30.300 -0.387 0.000 1.150 169 R HN 0.462 nan 8.270 nan 0.000 0.478 170 N N 3.086 121.715 118.700 -0.117 0.000 2.447 170 N HA -0.026 4.714 4.740 0.000 0.000 0.263 170 N C -1.507 173.980 175.510 -0.039 0.000 1.226 170 N CA -1.053 51.954 53.050 -0.071 0.000 0.906 170 N CB 0.928 39.391 38.487 -0.040 0.000 1.060 170 N HN 0.347 nan 8.380 nan 0.000 0.468 171 P HA -0.214 nan 4.420 nan 0.000 0.217 171 P C 0.945 178.243 177.300 -0.004 0.000 1.148 171 P CA 1.566 64.644 63.100 -0.037 0.000 0.828 171 P CB 0.302 31.969 31.700 -0.054 0.000 0.783 172 Q N -0.263 119.537 119.800 -0.001 0.000 2.304 172 Q HA -0.042 4.299 4.340 0.000 0.000 0.204 172 Q C 2.050 178.064 176.000 0.024 0.000 0.936 172 Q CA 1.657 57.464 55.803 0.006 0.000 0.878 172 Q CB -0.312 28.427 28.738 0.002 0.000 0.983 172 Q HN 0.234 nan 8.270 nan 0.000 0.516 173 T N -3.302 111.270 114.554 0.031 0.000 3.009 173 T HA -0.046 4.304 4.350 0.000 0.000 0.258 173 T C 0.435 175.204 174.700 0.115 0.000 1.063 173 T CA 1.015 63.143 62.100 0.046 0.000 1.139 173 T CB -0.217 68.665 68.868 0.023 0.000 0.890 173 T HN 0.634 nan 8.240 nan 0.000 0.471 174 H N -0.052 118.992 119.070 -0.043 0.000 2.969 174 H HA -0.091 4.465 4.556 0.000 0.000 0.269 174 H C -0.727 174.574 175.328 -0.045 0.000 1.230 174 H CA 0.447 56.466 56.048 -0.050 0.000 1.123 174 H CB -2.265 27.472 29.762 -0.041 0.000 1.289 174 H HN 0.551 nan 8.280 nan 0.000 0.364 175 L N 0.038 121.210 121.223 -0.085 0.000 2.304 175 L HA 0.482 4.822 4.340 0.000 0.000 0.268 175 L C 0.511 177.310 176.870 -0.118 0.000 1.010 175 L CA -1.352 53.429 54.840 -0.097 0.000 0.813 175 L CB 1.008 43.048 42.059 -0.032 0.000 1.315 175 L HN -0.074 nan 8.230 nan 0.000 0.445 176 K N 1.133 121.476 120.400 -0.096 0.000 2.298 176 K HA 0.200 4.520 4.320 0.000 0.000 0.280 176 K C -1.097 175.474 176.600 -0.048 0.000 1.032 176 K CA -0.287 55.947 56.287 -0.090 0.000 0.958 176 K CB 0.914 33.377 32.500 -0.062 0.000 0.978 176 K HN 0.401 nan 8.250 nan 0.000 0.472 177 D N 3.661 124.023 120.400 -0.064 0.000 2.453 177 D HA 0.236 4.876 4.640 0.000 0.000 0.238 177 D C -1.920 174.361 176.300 -0.031 0.000 1.088 177 D CA -2.333 51.645 54.000 -0.038 0.000 0.854 177 D CB 1.657 42.426 40.800 -0.052 0.000 1.076 177 D HN 0.053 nan 8.370 nan 0.000 0.533 178 P HA -0.069 nan 4.420 nan 0.000 0.220 178 P C 0.720 178.073 177.300 0.089 0.000 1.148 178 P CA 0.682 63.814 63.100 0.053 0.000 0.803 178 P CB 0.610 32.341 31.700 0.051 0.000 0.782 179 D N -1.262 119.159 120.400 0.036 0.000 2.084 179 D HA -0.135 4.506 4.640 0.000 0.000 0.194 179 D C 1.970 178.278 176.300 0.012 0.000 0.990 179 D CA 1.234 55.248 54.000 0.024 0.000 0.826 179 D CB -0.658 40.148 40.800 0.010 0.000 0.971 179 D HN 0.104 nan 8.370 nan 0.000 0.453 180 M N -0.175 119.406 119.600 -0.032 0.000 2.065 180 M HA -0.183 4.297 4.480 0.000 0.000 0.259 180 M C 2.229 178.442 176.300 -0.144 0.000 1.069 180 M CA 1.066 56.323 55.300 -0.072 0.000 1.110 180 M CB -0.167 32.361 32.600 -0.119 0.000 1.328 180 M HN -0.060 nan 8.290 nan 0.000 0.405 181 V N -1.236 118.520 119.914 -0.264 0.000 2.261 181 V HA -0.285 3.835 4.120 0.000 0.000 0.246 181 V C 1.715 177.488 176.094 -0.535 0.000 1.047 181 V CA 2.102 64.055 62.300 -0.578 0.000 1.015 181 V CB -0.775 30.618 31.823 -0.717 0.000 0.642 181 V HN 0.588 nan 8.190 nan 0.000 0.446 182 W N -0.195 121.070 121.300 -0.059 0.000 2.576 182 W HA -0.001 4.659 4.660 0.000 0.000 0.270 182 W C 2.274 178.814 176.519 0.035 0.000 1.255 182 W CA 0.745 58.129 57.345 0.065 0.000 1.314 182 W CB -0.338 29.121 29.460 -0.001 0.000 1.101 182 W HN 0.270 nan 8.180 nan 0.000 0.595 183 D N 0.186 120.686 120.400 0.167 0.000 2.104 183 D HA -0.259 4.381 4.640 0.000 0.000 0.194 183 D C 1.831 178.216 176.300 0.142 0.000 0.994 183 D CA 1.362 55.433 54.000 0.117 0.000 0.830 183 D CB -0.455 40.408 40.800 0.105 0.000 0.959 183 D HN 0.084 nan 8.370 nan 0.000 0.452 184 F N -0.137 119.810 119.950 -0.005 0.000 2.060 184 F HA -0.111 4.416 4.527 0.000 0.000 0.295 184 F C 2.024 177.884 175.800 0.100 0.000 1.120 184 F CA 1.479 59.475 58.000 -0.006 0.000 1.205 184 F CB -0.566 38.363 39.000 -0.117 0.000 0.986 184 F HN 0.014 nan 8.300 nan 0.000 0.470 185 W N 1.199 122.524 121.300 0.042 0.000 2.318 185 W HA -0.240 4.420 4.660 0.000 0.000 0.313 185 W C 3.182 179.636 176.519 -0.110 0.000 1.221 185 W CA 2.257 59.560 57.345 -0.070 0.000 1.266 185 W CB -1.740 27.719 29.460 -0.002 0.000 1.150 185 W HN 0.319 nan 8.180 nan 0.000 0.496 186 S N 0.088 115.927 115.700 0.230 0.000 2.370 186 S HA -0.211 4.259 4.470 0.000 0.000 0.226 186 S C 1.930 176.518 174.600 -0.019 0.000 1.033 186 S CA 1.652 59.901 58.200 0.082 0.000 1.011 186 S CB -0.935 62.322 63.200 0.096 0.000 0.852 186 S HN 0.288 nan 8.310 nan 0.000 0.457 187 L N 0.147 121.339 121.223 -0.051 0.000 2.478 187 L HA 0.187 4.527 4.340 0.000 0.000 0.223 187 L C 0.840 177.607 176.870 -0.172 0.000 1.140 187 L CA 0.375 55.158 54.840 -0.096 0.000 0.842 187 L CB -0.144 41.864 42.059 -0.085 0.000 0.953 187 L HN 0.160 nan 8.230 nan 0.000 0.452 188 R N -0.258 120.096 120.500 -0.243 0.000 2.564 188 R HA 0.246 4.586 4.340 0.000 0.000 0.282 188 R C -2.061 174.152 176.300 -0.146 0.000 1.573 188 R CA -1.855 54.102 56.100 -0.240 0.000 1.588 188 R CB 0.275 30.306 30.300 -0.448 0.000 1.154 188 R HN -0.109 nan 8.270 nan 0.000 0.606 189 P HA -0.183 nan 4.420 nan 0.000 0.227 189 P C 1.097 178.333 177.300 -0.107 0.000 1.145 189 P CA 0.971 63.993 63.100 -0.129 0.000 0.769 189 P CB 0.305 31.934 31.700 -0.118 0.000 0.769 190 E N -0.078 120.076 120.200 -0.077 0.000 2.418 190 E HA -0.100 4.250 4.350 0.000 0.000 0.197 190 E C 1.280 177.846 176.600 -0.057 0.000 1.026 190 E CA 1.247 57.617 56.400 -0.050 0.000 0.862 190 E CB -0.738 28.953 29.700 -0.015 0.000 0.799 190 E HN 0.344 nan 8.360 nan 0.000 0.518 191 S N 0.559 116.213 115.700 -0.077 0.000 2.527 191 S HA 0.062 4.533 4.470 0.000 0.000 0.222 191 S C 2.079 176.578 174.600 -0.170 0.000 0.985 191 S CA -0.120 58.023 58.200 -0.095 0.000 0.921 191 S CB -0.530 62.643 63.200 -0.045 0.000 0.772 191 S HN 0.169 nan 8.310 nan 0.000 0.529 192 L N 1.137 122.272 121.223 -0.147 0.000 2.010 192 L HA -0.267 4.073 4.340 0.000 0.000 0.219 192 L C 2.818 179.709 176.870 0.035 0.000 1.077 192 L CA 2.379 57.160 54.840 -0.098 0.000 0.773 192 L CB -0.964 41.031 42.059 -0.106 0.000 0.892 192 L HN 0.490 nan 8.230 nan 0.000 0.436 193 H N -1.183 117.824 119.070 -0.105 0.000 2.251 193 H HA -0.243 4.313 4.556 0.000 0.000 0.294 193 H C 2.530 177.736 175.328 -0.204 0.000 1.078 193 H CA 1.530 57.503 56.048 -0.124 0.000 1.246 193 H CB 0.234 29.896 29.762 -0.166 0.000 1.358 193 H HN 0.258 nan 8.280 nan 0.000 0.488 194 Q N 0.348 119.975 119.800 -0.288 0.000 2.030 194 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 194 Q C 2.636 178.437 176.000 -0.332 0.000 0.986 194 Q CA 1.398 56.828 55.803 -0.621 0.000 0.843 194 Q CB -0.535 27.344 28.738 -1.433 0.000 0.904 194 Q HN 0.379 nan 8.270 nan 0.000 0.420 195 V N 0.391 120.183 119.914 -0.204 0.000 2.453 195 V HA -0.247 3.873 4.120 0.000 0.000 0.252 195 V C 2.390 178.669 176.094 0.309 0.000 1.068 195 V CA 1.919 64.225 62.300 0.009 0.000 1.070 195 V CB -0.583 31.034 31.823 -0.342 0.000 0.664 195 V HN 0.242 nan 8.190 nan 0.000 0.461 196 S N -1.034 114.841 115.700 0.291 0.000 2.406 196 S HA -0.073 4.397 4.470 0.000 0.000 0.228 196 S C 1.699 176.563 174.600 0.440 0.000 1.020 196 S CA 1.204 59.688 58.200 0.473 0.000 0.965 196 S CB -0.264 63.261 63.200 0.542 0.000 0.798 196 S HN 0.624 nan 8.310 nan 0.000 0.488 197 F N 1.977 121.915 119.950 -0.021 0.000 2.149 197 F HA 0.122 4.649 4.527 0.000 0.000 0.294 197 F C 1.786 177.619 175.800 0.056 0.000 1.095 197 F CA 0.513 58.439 58.000 -0.124 0.000 1.276 197 F CB -0.784 37.986 39.000 -0.383 0.000 1.023 197 F HN 0.139 nan 8.300 nan 0.000 0.480 198 L N -0.210 121.247 121.223 0.391 0.000 2.013 198 L HA -0.223 4.118 4.340 0.000 0.000 0.212 198 L C 1.846 178.827 176.870 0.183 0.000 1.073 198 L CA 2.053 57.051 54.840 0.263 0.000 0.753 198 L CB -1.210 40.979 42.059 0.217 0.000 0.890 198 L HN 0.112 nan 8.230 nan 0.000 0.432 199 F N -0.506 119.600 119.950 0.260 0.000 2.811 199 F HA 0.090 4.617 4.527 0.000 0.000 0.301 199 F C 1.885 177.801 175.800 0.193 0.000 1.151 199 F CA 0.385 58.525 58.000 0.234 0.000 1.412 199 F CB -0.581 38.578 39.000 0.265 0.000 1.113 199 F HN 0.242 nan 8.300 nan 0.000 0.579 200 S N -0.663 115.235 115.700 0.330 0.000 2.484 200 S HA 0.012 4.482 4.470 0.000 0.000 0.256 200 S C 1.394 176.073 174.600 0.131 0.000 1.223 200 S CA -0.197 58.130 58.200 0.211 0.000 1.002 200 S CB 0.199 63.523 63.200 0.208 0.000 1.043 200 S HN 0.108 nan 8.310 nan 0.000 0.517 201 D N 0.301 120.740 120.400 0.064 0.000 2.194 201 D HA 0.043 4.684 4.640 0.000 0.000 0.204 201 D C 2.110 178.451 176.300 0.068 0.000 0.964 201 D CA 0.716 54.743 54.000 0.046 0.000 0.846 201 D CB -0.255 40.551 40.800 0.009 0.000 0.962 201 D HN 0.443 nan 8.370 nan 0.000 0.490 202 R N 0.541 121.091 120.500 0.082 0.000 2.293 202 R HA -0.016 4.324 4.340 0.000 0.000 0.219 202 R C 2.060 178.495 176.300 0.225 0.000 1.091 202 R CA 0.689 56.891 56.100 0.171 0.000 1.004 202 R CB -0.492 29.941 30.300 0.222 0.000 0.865 202 R HN 0.106 nan 8.270 nan 0.000 0.469 203 G N 1.342 110.251 108.800 0.182 0.000 2.527 203 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 203 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 203 G C 0.800 175.743 174.900 0.073 0.000 1.117 203 G CA 0.487 45.661 45.100 0.123 0.000 0.759 203 G HN 0.269 nan 8.290 nan 0.000 0.556 204 I N 1.167 121.782 120.570 0.075 0.000 2.714 204 I HA 0.208 4.378 4.170 0.000 0.000 0.274 204 I C -2.537 173.614 176.117 0.057 0.000 1.261 204 I CA -1.857 59.470 61.300 0.045 0.000 1.008 204 I CB 2.250 40.250 38.000 -0.001 0.000 1.289 204 I HN -0.166 nan 8.210 nan 0.000 0.529 205 P HA -0.015 nan 4.420 nan 0.000 0.271 205 P C -0.451 176.902 177.300 0.088 0.000 1.244 205 P CA -0.011 63.155 63.100 0.111 0.000 0.793 205 P CB 1.049 32.842 31.700 0.156 0.000 0.984 206 D N 0.068 120.543 120.400 0.125 0.000 2.563 206 D HA 0.349 4.989 4.640 0.000 0.000 0.222 206 D C 0.861 177.337 176.300 0.293 0.000 1.145 206 D CA 0.498 54.599 54.000 0.168 0.000 1.001 206 D CB -1.170 39.678 40.800 0.079 0.000 1.049 206 D HN 0.644 nan 8.370 nan 0.000 0.515 207 G N 2.758 111.665 108.800 0.179 0.000 2.760 207 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 207 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 207 G C 0.763 175.519 174.900 -0.239 0.000 1.359 207 G CA -0.379 44.671 45.100 -0.084 0.000 0.861 207 G HN 0.517 nan 8.290 nan 0.000 0.541 208 H N 0.139 119.061 119.070 -0.245 0.000 2.482 208 H HA 0.072 4.628 4.556 0.000 0.000 0.286 208 H C 2.737 177.823 175.328 -0.403 0.000 1.017 208 H CA 1.375 57.081 56.048 -0.571 0.000 1.322 208 H CB 0.067 28.963 29.762 -1.444 0.000 1.426 208 H HN 0.483 nan 8.280 nan 0.000 0.546 209 R N 0.460 120.796 120.500 -0.274 0.000 2.193 209 R HA -0.060 4.280 4.340 0.000 0.000 0.229 209 R C 0.280 176.310 176.300 -0.450 0.000 1.110 209 R CA 0.726 56.615 56.100 -0.351 0.000 0.988 209 R CB 0.107 30.080 30.300 -0.544 0.000 0.871 209 R HN 0.407 nan 8.270 nan 0.000 0.458 210 H N 0.110 119.193 119.070 0.022 0.000 2.452 210 H HA 0.229 4.786 4.556 0.000 0.000 0.240 210 H C -0.164 175.241 175.328 0.129 0.000 1.498 210 H CA -0.019 56.055 56.048 0.044 0.000 1.142 210 H CB -0.251 29.527 29.762 0.027 0.000 1.599 210 H HN 0.196 nan 8.280 nan 0.000 0.527 211 M N -1.160 118.618 119.600 0.297 0.000 2.534 211 M HA 0.439 4.920 4.480 0.000 0.000 0.280 211 M C -1.939 174.671 176.300 0.516 0.000 1.217 211 M CA -0.912 54.601 55.300 0.355 0.000 0.893 211 M CB 2.737 35.525 32.600 0.312 0.000 1.730 211 M HN -0.263 nan 8.290 nan 0.000 0.483 212 D N 1.191 121.802 120.400 0.352 0.000 2.348 212 D HA 0.723 5.363 4.640 0.000 0.000 0.249 212 D C -0.219 176.022 176.300 -0.098 0.000 1.110 212 D CA 0.218 54.310 54.000 0.153 0.000 0.967 212 D CB 1.819 42.544 40.800 -0.124 0.000 1.139 212 D HN 0.852 nan 8.370 nan 0.000 0.466 213 G N -0.449 107.882 108.800 -0.781 0.000 2.498 213 G HA2 0.615 4.575 3.960 0.000 0.000 0.312 213 G HA3 0.615 4.575 3.960 0.000 0.000 0.312 213 G C -1.678 172.096 174.900 -1.876 0.000 1.230 213 G CA -0.415 43.813 45.100 -1.454 0.000 0.968 213 G HN 0.322 nan 8.290 nan 0.000 0.481 214 Y N -1.175 118.619 120.300 -0.842 0.000 2.571 214 Y HA 0.494 5.045 4.550 0.000 0.000 0.341 214 Y C 1.124 176.958 175.900 -0.111 0.000 1.076 214 Y CA -0.263 57.602 58.100 -0.392 0.000 1.029 214 Y CB 2.308 40.606 38.460 -0.269 0.000 1.308 214 Y HN 0.651 nan 8.280 nan 0.000 0.461 215 G N -0.199 108.719 108.800 0.196 0.000 2.494 215 G HA2 0.156 4.116 3.960 0.000 0.000 0.216 215 G HA3 0.156 4.116 3.960 0.000 0.000 0.216 215 G C 0.838 175.815 174.900 0.128 0.000 1.140 215 G CA 0.947 46.213 45.100 0.277 0.000 0.801 215 G HN 0.702 nan 8.290 nan 0.000 0.536 216 S N -1.027 114.643 115.700 -0.049 0.000 1.480 216 S HA -0.224 4.246 4.470 0.000 0.000 0.244 216 S C 0.958 175.368 174.600 -0.316 0.000 0.702 216 S CA 1.236 59.276 58.200 -0.267 0.000 1.288 216 S CB -1.258 61.700 63.200 -0.403 0.000 1.411 216 S HN 0.663 nan 8.310 nan 0.000 0.505 217 H N 1.718 120.706 119.070 -0.136 0.000 2.639 217 H HA 0.421 4.977 4.556 0.000 0.000 0.373 217 H C 0.516 175.554 175.328 -0.484 0.000 1.372 217 H CA 0.947 56.769 56.048 -0.375 0.000 1.448 217 H CB 0.017 29.386 29.762 -0.655 0.000 1.544 217 H HN 0.399 nan 8.280 nan 0.000 0.615 218 T N 1.772 116.087 114.554 -0.399 0.000 2.859 218 T HA 0.457 4.807 4.350 0.000 0.000 0.281 218 T C -0.344 174.095 174.700 -0.436 0.000 1.005 218 T CA -0.370 61.533 62.100 -0.328 0.000 1.025 218 T CB 0.360 69.131 68.868 -0.163 0.000 0.977 218 T HN 0.210 nan 8.240 nan 0.000 0.458 219 F N 0.926 120.938 119.950 0.104 0.000 2.654 219 F HA 0.656 5.183 4.527 0.000 0.000 0.334 219 F C 0.225 176.202 175.800 0.295 0.000 1.078 219 F CA -1.342 56.775 58.000 0.195 0.000 0.986 219 F CB 1.599 40.745 39.000 0.244 0.000 1.362 219 F HN 0.280 nan 8.300 nan 0.000 0.498 220 K N 1.382 122.071 120.400 0.482 0.000 2.244 220 K HA 0.689 5.010 4.320 0.000 0.000 0.260 220 K C -1.876 174.847 176.600 0.206 0.000 0.951 220 K CA -0.355 56.143 56.287 0.352 0.000 0.826 220 K CB 1.079 33.766 32.500 0.312 0.000 1.108 220 K HN 0.658 nan 8.250 nan 0.000 0.433 221 L N 4.347 125.646 121.223 0.127 0.000 2.309 221 L HA 0.515 4.856 4.340 0.000 0.000 0.282 221 L C -0.926 175.956 176.870 0.019 0.000 1.036 221 L CA -1.183 53.708 54.840 0.086 0.000 0.806 221 L CB 1.912 44.025 42.059 0.090 0.000 1.220 221 L HN 0.414 nan 8.230 nan 0.000 0.429 222 V N 2.149 122.072 119.914 0.015 0.000 2.540 222 V HA 0.395 4.515 4.120 0.000 0.000 0.302 222 V C -0.256 175.849 176.094 0.019 0.000 1.035 222 V CA -0.887 61.402 62.300 -0.019 0.000 0.873 222 V CB 1.716 33.536 31.823 -0.004 0.000 0.992 222 V HN 0.891 nan 8.190 nan 0.000 0.428 223 N N 4.058 122.764 118.700 0.009 0.000 2.566 223 N HA 0.528 5.269 4.740 0.000 0.000 0.299 223 N C 1.098 176.615 175.510 0.011 0.000 1.277 223 N CA -0.098 52.961 53.050 0.015 0.000 0.965 223 N CB 0.909 39.391 38.487 -0.008 0.000 1.142 223 N HN 0.527 nan 8.380 nan 0.000 0.596 224 A N -0.863 121.961 122.820 0.006 0.000 1.972 224 A HA -0.128 4.192 4.320 0.000 0.000 0.219 224 A C 0.911 178.496 177.584 0.001 0.000 1.169 224 A CA 1.611 53.650 52.037 0.004 0.000 0.635 224 A CB -0.710 18.291 19.000 0.002 0.000 0.810 224 A HN 0.724 nan 8.150 nan 0.000 0.446 225 D N -1.188 119.208 120.400 -0.006 0.000 2.340 225 D HA 0.272 4.912 4.640 0.000 0.000 0.220 225 D C 1.175 177.477 176.300 0.002 0.000 1.039 225 D CA 0.940 54.935 54.000 -0.008 0.000 0.866 225 D CB -0.061 40.728 40.800 -0.019 0.000 0.913 225 D HN 0.605 nan 8.370 nan 0.000 0.523 226 G N 1.567 110.379 108.800 0.019 0.000 2.149 226 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 226 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 226 G C -0.162 174.786 174.900 0.080 0.000 1.018 226 G CA -0.334 44.806 45.100 0.067 0.000 0.728 226 G HN 0.280 nan 8.290 nan 0.000 0.508 227 E N 0.496 120.695 120.200 -0.003 0.000 2.089 227 E HA 0.633 4.983 4.350 0.000 0.000 0.284 227 E C 0.667 177.178 176.600 -0.148 0.000 1.023 227 E CA 0.509 56.869 56.400 -0.067 0.000 0.819 227 E CB 1.114 30.773 29.700 -0.067 0.000 1.076 227 E HN 0.700 nan 8.360 nan 0.000 0.396 228 A N 2.819 125.425 122.820 -0.356 0.000 2.282 228 A HA 0.794 5.114 4.320 0.000 0.000 0.319 228 A C -0.627 176.769 177.584 -0.314 0.000 1.121 228 A CA -0.601 51.138 52.037 -0.498 0.000 0.836 228 A CB 0.859 19.158 19.000 -1.169 0.000 1.146 228 A HN 0.457 nan 8.150 nan 0.000 0.494 229 V N -1.906 117.978 119.914 -0.050 0.000 3.077 229 V HA 0.506 4.626 4.120 0.000 0.000 0.299 229 V C -1.516 174.660 176.094 0.136 0.000 1.276 229 V CA -1.076 61.306 62.300 0.137 0.000 0.993 229 V CB 0.757 32.695 31.823 0.191 0.000 1.076 229 V HN 0.736 nan 8.190 nan 0.000 0.434 230 Y N 1.844 122.335 120.300 0.319 0.000 2.301 230 Y HA 0.793 5.344 4.550 0.000 0.000 0.325 230 Y C 0.772 176.835 175.900 0.272 0.000 1.203 230 Y CA -0.330 57.925 58.100 0.259 0.000 1.255 230 Y CB 1.504 40.100 38.460 0.226 0.000 1.232 230 Y HN 1.244 nan 8.280 nan 0.000 0.501 231 C N 1.335 120.823 119.300 0.314 0.000 3.340 231 C HA 0.844 5.304 4.460 0.000 0.000 0.333 231 C C -1.497 173.308 174.990 -0.307 0.000 1.464 231 C CA -1.194 57.828 59.018 0.008 0.000 1.337 231 C CB 2.210 29.829 27.740 -0.201 0.000 1.740 231 C HN 0.746 nan 8.230 nan 0.000 0.450 232 K N 0.394 120.526 120.400 -0.446 0.000 2.498 232 K HA 0.606 4.926 4.320 0.000 0.000 0.254 232 K C -1.982 174.409 176.600 -0.350 0.000 0.933 232 K CA -0.052 55.974 56.287 -0.436 0.000 0.806 232 K CB 2.010 34.140 32.500 -0.618 0.000 1.301 232 K HN 0.718 nan 8.250 nan 0.000 0.432 233 F N 2.205 122.131 119.950 -0.040 0.000 2.436 233 F HA 0.373 4.900 4.527 0.000 0.000 0.340 233 F C 0.628 176.423 175.800 -0.008 0.000 1.113 233 F CA -0.389 57.648 58.000 0.063 0.000 1.022 233 F CB 1.181 40.220 39.000 0.064 0.000 1.128 233 F HN 0.259 nan 8.300 nan 0.000 0.466 234 H N 3.468 122.790 119.070 0.421 0.000 2.667 234 H HA 0.309 4.865 4.556 0.000 0.000 0.353 234 H C -1.553 173.993 175.328 0.363 0.000 1.072 234 H CA -0.894 55.309 56.048 0.259 0.000 1.214 234 H CB 1.976 31.864 29.762 0.209 0.000 1.600 234 H HN 0.561 nan 8.280 nan 0.000 0.527 235 Y N 0.179 120.523 120.300 0.073 0.000 2.526 235 Y HA 0.430 4.980 4.550 0.000 0.000 0.328 235 Y C -0.214 175.868 175.900 0.304 0.000 0.995 235 Y CA -1.348 56.848 58.100 0.161 0.000 1.304 235 Y CB 0.223 38.629 38.460 -0.090 0.000 1.096 235 Y HN 0.267 nan 8.280 nan 0.000 0.499 236 K N 1.515 122.185 120.400 0.449 0.000 2.249 236 K HA 0.278 4.598 4.320 0.000 0.000 0.280 236 K C 0.475 177.294 176.600 0.365 0.000 1.033 236 K CA -0.525 55.976 56.287 0.356 0.000 0.946 236 K CB 1.024 33.651 32.500 0.211 0.000 1.005 236 K HN 0.768 nan 8.250 nan 0.000 0.469 237 T N 1.130 115.790 114.554 0.176 0.000 2.928 237 T HA -0.016 4.335 4.350 0.000 0.000 0.305 237 T C 0.443 174.990 174.700 -0.255 0.000 1.035 237 T CA -0.266 61.571 62.100 -0.438 0.000 1.145 237 T CB 0.334 69.072 68.868 -0.217 0.000 0.963 237 T HN 0.433 nan 8.240 nan 0.000 0.545 238 D N 3.241 123.410 120.400 -0.386 0.000 2.348 238 D HA 0.032 4.672 4.640 0.000 0.000 0.211 238 D C 1.611 177.828 176.300 -0.139 0.000 0.998 238 D CA 0.537 54.442 54.000 -0.158 0.000 0.873 238 D CB 0.339 41.068 40.800 -0.119 0.000 0.925 238 D HN 0.616 nan 8.370 nan 0.000 0.524 239 Q N 0.223 119.888 119.800 -0.224 0.000 2.444 239 Q HA 0.312 4.653 4.340 0.000 0.000 0.206 239 Q C 0.722 176.767 176.000 0.075 0.000 0.948 239 Q CA 0.183 55.928 55.803 -0.096 0.000 0.946 239 Q CB 0.452 29.043 28.738 -0.245 0.000 1.027 239 Q HN 0.183 nan 8.270 nan 0.000 0.513 240 G N 0.626 109.448 108.800 0.037 0.000 2.764 240 G HA2 -0.201 3.760 3.960 0.000 0.000 0.686 240 G HA3 -0.201 3.760 3.960 0.000 0.000 0.686 240 G C -0.565 174.417 174.900 0.137 0.000 1.258 240 G CA -0.918 44.230 45.100 0.080 0.000 0.846 240 G HN 0.094 nan 8.290 nan 0.000 0.596 241 I N 1.869 122.503 120.570 0.107 0.000 2.752 241 I HA 0.368 4.538 4.170 0.000 0.000 0.287 241 I C 0.690 176.846 176.117 0.064 0.000 1.188 241 I CA 0.533 61.907 61.300 0.122 0.000 1.427 241 I CB 1.275 39.340 38.000 0.108 0.000 1.365 241 I HN 0.587 nan 8.210 nan 0.000 0.585 242 K N 5.663 126.103 120.400 0.066 0.000 2.587 242 K HA 0.317 4.637 4.320 0.000 0.000 0.256 242 K C -1.365 175.239 176.600 0.007 0.000 0.974 242 K CA -0.528 55.726 56.287 -0.054 0.000 0.855 242 K CB 1.535 33.821 32.500 -0.357 0.000 1.292 242 K HN 0.612 nan 8.250 nan 0.000 0.444 243 N N 3.159 121.859 118.700 -0.000 0.000 2.592 243 N HA 0.565 5.305 4.740 0.000 0.000 0.292 243 N C -0.340 175.162 175.510 -0.014 0.000 1.260 243 N CA -0.684 52.378 53.050 0.020 0.000 0.910 243 N CB 1.206 39.714 38.487 0.035 0.000 1.257 243 N HN 0.338 nan 8.380 nan 0.000 0.569 244 L N 0.627 121.840 121.223 -0.017 0.000 2.334 244 L HA 0.359 4.699 4.340 0.000 0.000 0.276 244 L C 0.716 177.562 176.870 -0.039 0.000 1.014 244 L CA -0.897 53.912 54.840 -0.051 0.000 0.815 244 L CB 1.788 43.790 42.059 -0.095 0.000 1.268 244 L HN 0.609 nan 8.230 nan 0.000 0.428 245 S N 1.243 116.917 115.700 -0.044 0.000 2.564 245 S HA 0.119 4.589 4.470 0.000 0.000 0.278 245 S C 1.131 175.711 174.600 -0.033 0.000 1.333 245 S CA -0.768 57.414 58.200 -0.029 0.000 1.048 245 S CB 1.515 64.698 63.200 -0.028 0.000 0.900 245 S HN 0.377 nan 8.310 nan 0.000 0.505 246 V N 2.612 122.519 119.914 -0.012 0.000 2.546 246 V HA -0.156 3.964 4.120 0.000 0.000 0.254 246 V C 2.760 178.837 176.094 -0.028 0.000 1.076 246 V CA 2.271 64.565 62.300 -0.010 0.000 1.087 246 V CB -0.977 30.860 31.823 0.024 0.000 0.674 246 V HN 0.951 nan 8.190 nan 0.000 0.470 247 E N -0.472 119.712 120.200 -0.028 0.000 2.072 247 E HA -0.165 4.186 4.350 0.000 0.000 0.190 247 E C 1.930 178.491 176.600 -0.065 0.000 0.982 247 E CA 1.151 57.529 56.400 -0.036 0.000 0.803 247 E CB -0.055 29.632 29.700 -0.022 0.000 0.755 247 E HN 0.645 nan 8.360 nan 0.000 0.453 248 D N 0.588 120.944 120.400 -0.074 0.000 2.077 248 D HA -0.150 4.490 4.640 0.000 0.000 0.193 248 D C 1.910 178.122 176.300 -0.147 0.000 0.989 248 D CA 1.393 55.330 54.000 -0.105 0.000 0.831 248 D CB -0.388 40.344 40.800 -0.114 0.000 0.979 248 D HN 0.125 nan 8.370 nan 0.000 0.449 249 A N 1.495 124.226 122.820 -0.148 0.000 1.954 249 A HA -0.274 4.046 4.320 0.000 0.000 0.222 249 A C 2.345 179.831 177.584 -0.162 0.000 1.199 249 A CA 3.185 55.124 52.037 -0.162 0.000 0.657 249 A CB -0.929 18.001 19.000 -0.116 0.000 0.823 249 A HN 0.309 nan 8.150 nan 0.000 0.463 250 A N -1.108 121.625 122.820 -0.145 0.000 1.933 250 A HA -0.133 4.188 4.320 0.000 0.000 0.218 250 A C 2.240 179.632 177.584 -0.321 0.000 1.175 250 A CA 1.710 53.642 52.037 -0.175 0.000 0.628 250 A CB -0.453 18.475 19.000 -0.119 0.000 0.814 250 A HN 0.598 nan 8.150 nan 0.000 0.444 251 R N -0.347 119.981 120.500 -0.285 0.000 2.064 251 R HA -0.027 4.313 4.340 0.000 0.000 0.228 251 R C 2.053 178.144 176.300 -0.349 0.000 1.144 251 R CA 1.534 57.409 56.100 -0.374 0.000 0.932 251 R CB -0.515 29.709 30.300 -0.127 0.000 0.833 251 R HN 0.486 nan 8.270 nan 0.000 0.429 252 L N 0.818 121.926 121.223 -0.191 0.000 2.137 252 L HA -0.249 4.091 4.340 0.000 0.000 0.213 252 L C 2.719 179.538 176.870 -0.084 0.000 1.085 252 L CA 1.384 56.147 54.840 -0.128 0.000 0.760 252 L CB -0.697 41.201 42.059 -0.268 0.000 0.893 252 L HN 0.392 nan 8.230 nan 0.000 0.434 253 A N 0.551 123.278 122.820 -0.155 0.000 1.927 253 A HA -0.285 4.035 4.320 0.000 0.000 0.220 253 A C 2.044 179.631 177.584 0.006 0.000 1.185 253 A CA 2.481 54.464 52.037 -0.091 0.000 0.639 253 A CB -0.804 18.121 19.000 -0.125 0.000 0.820 253 A HN 0.739 nan 8.150 nan 0.000 0.451 254 H N -2.439 116.626 119.070 -0.009 0.000 2.553 254 H HA 0.322 4.878 4.556 0.000 0.000 0.276 254 H C 1.600 176.931 175.328 0.004 0.000 0.979 254 H CA 0.888 56.936 56.048 -0.001 0.000 1.268 254 H CB -0.660 29.102 29.762 -0.001 0.000 1.450 254 H HN 0.546 nan 8.280 nan 0.000 0.527 255 E N 0.252 120.799 120.200 0.578 0.000 2.015 255 E HA -0.108 4.242 4.350 0.000 0.000 0.191 255 E C -0.056 176.626 176.600 0.136 0.000 0.991 255 E CA 1.409 57.969 56.400 0.266 0.000 0.802 255 E CB 0.276 30.111 29.700 0.224 0.000 0.759 255 E HN 0.323 nan 8.360 nan 0.000 0.447 256 D N -1.480 118.996 120.400 0.126 0.000 2.405 256 D HA 0.165 4.805 4.640 0.000 0.000 0.264 256 D C -2.292 174.074 176.300 0.109 0.000 1.240 256 D CA -1.950 52.119 54.000 0.115 0.000 0.893 256 D CB 1.048 41.944 40.800 0.160 0.000 1.198 256 D HN -0.142 nan 8.370 nan 0.000 0.514 257 P HA -0.038 nan 4.420 nan 0.000 0.222 257 P C -0.078 177.269 177.300 0.079 0.000 1.142 257 P CA 0.918 64.057 63.100 0.066 0.000 0.788 257 P CB 0.311 32.042 31.700 0.051 0.000 0.767 258 D N -2.623 117.827 120.400 0.084 0.000 2.643 258 D HA 0.034 4.674 4.640 0.000 0.000 0.244 258 D C 1.084 177.445 176.300 0.101 0.000 1.257 258 D CA -0.465 53.582 54.000 0.078 0.000 0.831 258 D CB -0.597 40.219 40.800 0.027 0.000 1.043 258 D HN 0.187 nan 8.370 nan 0.000 0.488 259 Y N 1.970 122.267 120.300 -0.005 0.000 2.193 259 Y HA -0.213 4.337 4.550 0.000 0.000 0.285 259 Y C 2.169 178.040 175.900 -0.048 0.000 1.166 259 Y CA 2.156 60.244 58.100 -0.020 0.000 1.181 259 Y CB -0.093 38.352 38.460 -0.026 0.000 0.976 259 Y HN 0.078 nan 8.280 nan 0.000 0.520 260 G N 0.116 108.937 108.800 0.035 0.000 2.394 260 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 260 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 260 G C 1.692 176.562 174.900 -0.049 0.000 1.165 260 G CA 0.881 45.846 45.100 -0.227 0.000 0.784 260 G HN 0.461 nan 8.290 nan 0.000 0.535 261 L N -0.199 121.092 121.223 0.114 0.000 1.970 261 L HA -0.081 4.259 4.340 0.000 0.000 0.212 261 L C 3.011 179.946 176.870 0.108 0.000 1.071 261 L CA 1.642 56.581 54.840 0.166 0.000 0.751 261 L CB -0.275 41.849 42.059 0.107 0.000 0.889 261 L HN 0.164 nan 8.230 nan 0.000 0.432 262 R N -0.244 120.259 120.500 0.006 0.000 2.091 262 R HA -0.234 4.106 4.340 0.000 0.000 0.238 262 R C 2.114 178.391 176.300 -0.038 0.000 1.136 262 R CA 2.087 58.169 56.100 -0.030 0.000 0.959 262 R CB -0.483 29.770 30.300 -0.079 0.000 0.856 262 R HN 0.543 nan 8.270 nan 0.000 0.437 263 D N 0.204 120.489 120.400 -0.191 0.000 2.097 263 D HA -0.197 4.444 4.640 0.000 0.000 0.195 263 D C 1.978 178.241 176.300 -0.061 0.000 0.989 263 D CA 1.171 55.031 54.000 -0.233 0.000 0.827 263 D CB 0.023 40.524 40.800 -0.498 0.000 0.966 263 D HN 0.230 nan 8.370 nan 0.000 0.456 264 L N 0.128 121.351 121.223 -0.001 0.000 2.017 264 L HA -0.073 4.267 4.340 0.000 0.000 0.208 264 L C 2.308 179.273 176.870 0.159 0.000 1.073 264 L CA 1.482 56.371 54.840 0.081 0.000 0.745 264 L CB -1.189 40.967 42.059 0.161 0.000 0.894 264 L HN 0.038 nan 8.230 nan 0.000 0.432 265 F N 0.864 120.857 119.950 0.071 0.000 2.025 265 F HA -0.301 4.227 4.527 0.000 0.000 0.297 265 F C 2.418 178.268 175.800 0.082 0.000 1.132 265 F CA 2.208 60.266 58.000 0.097 0.000 1.191 265 F CB -0.724 38.330 39.000 0.091 0.000 0.963 265 F HN 0.234 nan 8.300 nan 0.000 0.481 266 N N 0.741 119.726 118.700 0.475 0.000 2.060 266 N HA -0.236 4.504 4.740 0.000 0.000 0.195 266 N C 1.959 177.559 175.510 0.150 0.000 1.028 266 N CA 1.692 54.927 53.050 0.307 0.000 0.861 266 N CB -1.061 37.525 38.487 0.164 0.000 1.029 266 N HN 0.458 nan 8.380 nan 0.000 0.428 267 A N 1.252 124.127 122.820 0.091 0.000 1.873 267 A HA -0.165 4.155 4.320 0.000 0.000 0.218 267 A C 2.414 180.029 177.584 0.052 0.000 1.193 267 A CA 1.416 53.478 52.037 0.041 0.000 0.629 267 A CB -0.873 18.138 19.000 0.019 0.000 0.826 267 A HN 0.270 nan 8.150 nan 0.000 0.447 268 I N -0.495 120.130 120.570 0.090 0.000 2.142 268 I HA -0.274 3.896 4.170 0.000 0.000 0.240 268 I C 3.001 179.194 176.117 0.127 0.000 1.078 268 I CA 1.046 62.451 61.300 0.175 0.000 1.343 268 I CB -0.479 37.586 38.000 0.109 0.000 1.046 268 I HN 0.377 nan 8.210 nan 0.000 0.405 269 A N 0.398 123.228 122.820 0.016 0.000 2.009 269 A HA -0.273 4.047 4.320 0.000 0.000 0.222 269 A C 2.065 179.701 177.584 0.087 0.000 1.175 269 A CA 2.507 54.577 52.037 0.055 0.000 0.651 269 A CB -1.203 17.910 19.000 0.189 0.000 0.815 269 A HN 0.573 nan 8.150 nan 0.000 0.459 270 T N -4.463 110.126 114.554 0.057 0.000 3.251 270 T HA 0.446 4.796 4.350 0.000 0.000 0.259 270 T C 1.102 175.745 174.700 -0.094 0.000 0.998 270 T CA 0.853 62.957 62.100 0.008 0.000 0.905 270 T CB -0.326 68.551 68.868 0.015 0.000 1.067 270 T HN 1.748 nan 8.240 nan 0.000 0.569 271 G N 2.010 110.718 108.800 -0.153 0.000 2.203 271 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 271 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 271 G C 0.274 174.663 174.900 -0.852 0.000 1.012 271 G CA 0.183 44.922 45.100 -0.601 0.000 0.749 271 G HN 0.690 nan 8.290 nan 0.000 0.512 272 N N 0.155 118.569 118.700 -0.478 0.000 2.839 272 N HA 0.318 5.059 4.740 0.000 0.000 0.314 272 N C 0.178 175.589 175.510 -0.166 0.000 1.449 272 N CA -0.885 51.985 53.050 -0.300 0.000 1.050 272 N CB -0.256 38.154 38.487 -0.128 0.000 1.364 272 N HN 0.282 nan 8.380 nan 0.000 0.512 273 Y N 0.433 120.740 120.300 0.012 0.000 2.805 273 Y HA 0.137 4.687 4.550 0.000 0.000 0.331 273 Y C -1.586 174.309 175.900 -0.008 0.000 1.241 273 Y CA -1.880 56.231 58.100 0.018 0.000 1.546 273 Y CB -0.694 37.788 38.460 0.036 0.000 1.248 273 Y HN 0.307 nan 8.280 nan 0.000 0.559 274 P HA 0.462 nan 4.420 nan 0.000 0.278 274 P C -0.818 176.501 177.300 0.031 0.000 1.258 274 P CA -0.689 62.389 63.100 -0.036 0.000 0.811 274 P CB 1.717 33.379 31.700 -0.063 0.000 1.063 275 S N -1.136 114.425 115.700 -0.231 0.000 2.552 275 S HA 0.620 5.090 4.470 0.000 0.000 0.272 275 S C -1.819 172.728 174.600 -0.089 0.000 1.150 275 S CA -0.861 57.392 58.200 0.087 0.000 0.849 275 S CB 1.014 64.266 63.200 0.087 0.000 1.113 275 S HN 0.480 nan 8.310 nan 0.000 0.458 276 W N 0.545 121.961 121.300 0.193 0.000 2.799 276 W HA 0.528 5.188 4.660 0.000 0.000 0.349 276 W C -0.758 175.892 176.519 0.219 0.000 1.100 276 W CA -0.862 56.628 57.345 0.242 0.000 1.174 276 W CB 2.507 32.171 29.460 0.341 0.000 1.427 276 W HN 0.656 nan 8.180 nan 0.000 0.547 277 T N 2.908 117.738 114.554 0.460 0.000 2.771 277 T HA 0.337 4.687 4.350 0.000 0.000 0.281 277 T C -0.671 174.257 174.700 0.379 0.000 0.982 277 T CA -0.511 61.782 62.100 0.322 0.000 0.978 277 T CB 1.169 70.207 68.868 0.283 0.000 0.930 277 T HN 0.182 nan 8.240 nan 0.000 0.447 278 L N 4.997 126.369 121.223 0.249 0.000 2.264 278 L HA 0.572 4.912 4.340 0.000 0.000 0.289 278 L C -1.462 175.470 176.870 0.104 0.000 1.044 278 L CA -0.174 54.846 54.840 0.299 0.000 0.807 278 L CB 0.060 42.294 42.059 0.292 0.000 1.192 278 L HN 0.552 nan 8.230 nan 0.000 0.425 279 Y N 4.966 125.406 120.300 0.232 0.000 2.650 279 Y HA 0.735 5.285 4.550 0.000 0.000 0.331 279 Y C 0.018 176.033 175.900 0.192 0.000 1.082 279 Y CA -0.852 57.328 58.100 0.133 0.000 1.171 279 Y CB 1.584 40.070 38.460 0.044 0.000 1.326 279 Y HN 0.574 nan 8.280 nan 0.000 0.513 280 I N -1.416 119.300 120.570 0.242 0.000 2.894 280 I HA 0.603 4.774 4.170 0.000 0.000 0.302 280 I C -1.548 174.608 176.117 0.065 0.000 1.188 280 I CA -1.052 60.299 61.300 0.085 0.000 1.014 280 I CB 2.537 40.435 38.000 -0.169 0.000 1.242 280 I HN 0.466 nan 8.210 nan 0.000 0.430 281 Q N 3.002 122.850 119.800 0.081 0.000 2.282 281 Q HA 0.732 5.072 4.340 0.000 0.000 0.260 281 Q C -1.391 174.739 176.000 0.216 0.000 0.964 281 Q CA -0.971 54.953 55.803 0.201 0.000 0.880 281 Q CB 2.942 31.899 28.738 0.365 0.000 1.286 281 Q HN 0.641 nan 8.270 nan 0.000 0.445 282 V N 3.387 123.454 119.914 0.255 0.000 2.628 282 V HA 0.607 4.727 4.120 0.000 0.000 0.306 282 V C -0.487 175.788 176.094 0.302 0.000 1.045 282 V CA -0.769 61.653 62.300 0.204 0.000 0.905 282 V CB 1.863 33.631 31.823 -0.091 0.000 0.997 282 V HN 0.818 nan 8.190 nan 0.000 0.436 283 M N 4.276 124.005 119.600 0.216 0.000 2.238 283 M HA 0.452 4.932 4.480 0.000 0.000 0.278 283 M C -0.116 176.277 176.300 0.154 0.000 1.040 283 M CA -0.255 55.055 55.300 0.016 0.000 0.969 283 M CB 2.059 34.226 32.600 -0.721 0.000 1.694 283 M HN 0.891 nan 8.290 nan 0.000 0.472 284 T N 1.000 115.662 114.554 0.181 0.000 2.802 284 T HA 0.241 4.591 4.350 0.000 0.000 0.305 284 T C 0.634 175.509 174.700 0.291 0.000 1.053 284 T CA -0.070 62.171 62.100 0.234 0.000 1.058 284 T CB 0.394 69.370 68.868 0.181 0.000 0.988 284 T HN 0.559 nan 8.240 nan 0.000 0.539 285 F N 0.918 120.878 119.950 0.017 0.000 2.333 285 F HA 0.009 4.536 4.527 0.000 0.000 0.300 285 F C 2.874 178.728 175.800 0.089 0.000 1.083 285 F CA 1.021 59.058 58.000 0.062 0.000 1.395 285 F CB -0.936 38.064 39.000 0.000 0.000 1.056 285 F HN 0.664 nan 8.300 nan 0.000 0.529 286 S N -0.032 115.810 115.700 0.237 0.000 2.345 286 S HA -0.177 4.293 4.470 0.000 0.000 0.219 286 S C 1.785 176.451 174.600 0.110 0.000 1.031 286 S CA 1.233 59.522 58.200 0.148 0.000 0.984 286 S CB -0.715 62.553 63.200 0.112 0.000 0.874 286 S HN 0.482 nan 8.310 nan 0.000 0.451 287 E N 2.484 122.749 120.200 0.108 0.000 2.118 287 E HA -0.128 4.222 4.350 0.000 0.000 0.195 287 E C 2.304 178.936 176.600 0.053 0.000 0.992 287 E CA 1.017 57.475 56.400 0.098 0.000 0.804 287 E CB -0.479 29.308 29.700 0.144 0.000 0.741 287 E HN 0.577 nan 8.360 nan 0.000 0.458 288 A N 1.765 124.580 122.820 -0.008 0.000 1.883 288 A HA -0.286 4.034 4.320 0.000 0.000 0.217 288 A C 2.134 179.709 177.584 -0.015 0.000 1.186 288 A CA 1.822 53.790 52.037 -0.114 0.000 0.624 288 A CB -0.550 18.394 19.000 -0.094 0.000 0.822 288 A HN 0.236 nan 8.150 nan 0.000 0.444 289 E N -0.093 120.131 120.200 0.040 0.000 2.171 289 E HA -0.185 4.165 4.350 0.000 0.000 0.197 289 E C 1.350 177.976 176.600 0.042 0.000 0.997 289 E CA 1.633 58.062 56.400 0.048 0.000 0.810 289 E CB -0.312 29.427 29.700 0.065 0.000 0.738 289 E HN 0.816 nan 8.360 nan 0.000 0.467 290 I N -2.264 118.337 120.570 0.053 0.000 3.914 290 I HA 0.293 4.463 4.170 0.000 0.000 0.333 290 I C -0.137 176.003 176.117 0.037 0.000 1.449 290 I CA -0.652 60.667 61.300 0.031 0.000 1.135 290 I CB 0.152 38.165 38.000 0.022 0.000 1.073 290 I HN -0.156 nan 8.210 nan 0.000 0.401 291 F N 3.932 123.814 119.950 -0.114 0.000 2.495 291 F HA 0.388 4.915 4.527 0.000 0.000 0.365 291 F C -1.392 174.305 175.800 -0.172 0.000 1.090 291 F CA -2.213 55.699 58.000 -0.147 0.000 1.235 291 F CB 0.598 39.466 39.000 -0.220 0.000 1.119 291 F HN -0.032 nan 8.300 nan 0.000 0.562 292 P HA -0.093 nan 4.420 nan 0.000 0.229 292 P C -0.825 175.854 177.300 -1.036 0.000 1.150 292 P CA 1.500 64.053 63.100 -0.911 0.000 0.765 292 P CB -0.070 30.961 31.700 -1.115 0.000 0.783 293 F N -2.743 116.989 119.950 -0.364 0.000 2.824 293 F HA 0.348 4.875 4.527 0.000 0.000 0.330 293 F C 0.447 176.391 175.800 0.239 0.000 1.175 293 F CA -1.538 56.456 58.000 -0.010 0.000 0.974 293 F CB -0.091 38.941 39.000 0.055 0.000 1.430 293 F HN -0.469 nan 8.300 nan 0.000 0.507 294 N N 2.298 121.226 118.700 0.381 0.000 2.442 294 N HA 0.260 5.000 4.740 0.000 0.000 0.265 294 N C -2.147 173.383 175.510 0.032 0.000 1.138 294 N CA -2.067 51.076 53.050 0.155 0.000 0.956 294 N CB 1.187 39.752 38.487 0.130 0.000 1.067 294 N HN 0.100 nan 8.380 nan 0.000 0.474 295 P HA 0.052 nan 4.420 nan 0.000 0.237 295 P C -0.197 176.664 177.300 -0.732 0.000 1.178 295 P CA 0.890 63.516 63.100 -0.789 0.000 0.766 295 P CB -0.047 30.906 31.700 -1.244 0.000 0.876 296 F N -1.368 118.534 119.950 -0.081 0.000 2.668 296 F HA 0.255 4.782 4.527 0.000 0.000 0.301 296 F C 0.579 176.357 175.800 -0.037 0.000 1.106 296 F CA -1.134 56.797 58.000 -0.115 0.000 1.289 296 F CB -0.387 38.516 39.000 -0.162 0.000 1.006 296 F HN -0.197 nan 8.300 nan 0.000 0.535 297 D N 1.591 122.035 120.400 0.074 0.000 2.393 297 D HA 0.056 4.696 4.640 0.000 0.000 0.232 297 D C 1.298 177.626 176.300 0.047 0.000 1.192 297 D CA -0.027 54.023 54.000 0.083 0.000 0.882 297 D CB 0.843 41.694 40.800 0.085 0.000 1.038 297 D HN 0.106 nan 8.370 nan 0.000 0.499 298 L N 3.879 125.139 121.223 0.062 0.000 2.263 298 L HA -0.138 4.202 4.340 0.000 0.000 0.216 298 L C 2.008 178.866 176.870 -0.021 0.000 1.111 298 L CA 1.897 56.749 54.840 0.020 0.000 0.773 298 L CB -0.727 41.385 42.059 0.088 0.000 0.906 298 L HN 0.610 nan 8.230 nan 0.000 0.439 299 T N -3.814 110.742 114.554 0.004 0.000 3.235 299 T HA 0.150 4.501 4.350 0.000 0.000 0.251 299 T C 0.516 175.230 174.700 0.024 0.000 1.060 299 T CA -0.369 61.719 62.100 -0.019 0.000 0.949 299 T CB -0.178 68.692 68.868 0.003 0.000 1.020 299 T HN 0.004 nan 8.240 nan 0.000 0.564 300 K N 1.410 121.807 120.400 -0.004 0.000 2.435 300 K HA 0.666 4.986 4.320 0.000 0.000 0.251 300 K C -0.434 176.206 176.600 0.067 0.000 0.954 300 K CA -0.787 55.520 56.287 0.034 0.000 0.820 300 K CB 2.654 35.157 32.500 0.005 0.000 1.292 300 K HN 0.161 nan 8.250 nan 0.000 0.436 301 V N -2.299 117.721 119.914 0.177 0.000 3.103 301 V HA 0.650 4.770 4.120 0.000 0.000 0.318 301 V C -1.300 175.108 176.094 0.523 0.000 1.114 301 V CA -0.906 61.519 62.300 0.207 0.000 1.020 301 V CB 1.802 33.720 31.823 0.158 0.000 1.085 301 V HN 0.612 nan 8.190 nan 0.000 0.446 302 W N 1.450 122.861 121.300 0.185 0.000 2.278 302 W HA 0.622 5.282 4.660 0.000 0.000 0.317 302 W C -2.508 174.237 176.519 0.376 0.000 1.030 302 W CA -2.652 54.837 57.345 0.240 0.000 1.334 302 W CB 0.229 29.703 29.460 0.025 0.000 1.215 302 W HN 0.432 nan 8.180 nan 0.000 0.405 303 P HA -0.109 nan 4.420 nan 0.000 0.260 303 P C 1.082 178.683 177.300 0.502 0.000 1.172 303 P CA 0.878 64.251 63.100 0.454 0.000 0.760 303 P CB 0.397 32.306 31.700 0.350 0.000 0.773 304 H N 2.224 121.433 119.070 0.233 0.000 2.422 304 H HA -0.137 4.419 4.556 0.000 0.000 0.298 304 H C 2.134 177.534 175.328 0.120 0.000 1.098 304 H CA 0.897 57.041 56.048 0.160 0.000 1.315 304 H CB -0.147 29.669 29.762 0.089 0.000 1.382 304 H HN 0.596 nan 8.280 nan 0.000 0.523 305 G N 0.776 109.717 108.800 0.237 0.000 2.440 305 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 305 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 305 G C 1.132 176.052 174.900 0.033 0.000 1.154 305 G CA 1.232 46.402 45.100 0.117 0.000 0.767 305 G HN 0.426 nan 8.290 nan 0.000 0.552 306 D N -1.145 119.254 120.400 -0.002 0.000 2.338 306 D HA 0.079 4.719 4.640 0.000 0.000 0.208 306 D C -0.162 175.769 176.300 -0.616 0.000 0.997 306 D CA 0.349 54.157 54.000 -0.319 0.000 0.880 306 D CB 0.251 40.788 40.800 -0.439 0.000 0.980 306 D HN 0.421 nan 8.370 nan 0.000 0.509 307 Y N 0.734 121.112 120.300 0.129 0.000 2.748 307 Y HA 0.339 4.890 4.550 0.000 0.000 0.359 307 Y C -2.395 173.574 175.900 0.115 0.000 1.030 307 Y CA -2.471 55.710 58.100 0.134 0.000 1.169 307 Y CB 1.104 39.691 38.460 0.212 0.000 1.127 307 Y HN -0.227 nan 8.280 nan 0.000 0.644 308 P HA -0.074 nan 4.420 nan 0.000 0.267 308 P C -0.318 176.987 177.300 0.008 0.000 1.201 308 P CA -0.017 63.106 63.100 0.038 0.000 0.775 308 P CB 0.805 32.526 31.700 0.036 0.000 0.854 309 L N 2.800 123.963 121.223 -0.101 0.000 2.395 309 L HA 0.329 4.669 4.340 0.000 0.000 0.269 309 L C 0.343 177.289 176.870 0.127 0.000 1.133 309 L CA -0.049 54.749 54.840 -0.070 0.000 0.812 309 L CB -0.244 41.615 42.059 -0.332 0.000 1.125 309 L HN 0.298 nan 8.230 nan 0.000 0.452 310 I N 4.662 125.343 120.570 0.185 0.000 2.447 310 I HA 0.307 4.477 4.170 0.000 0.000 0.287 310 I C -2.182 173.920 176.117 -0.026 0.000 1.023 310 I CA -1.857 59.501 61.300 0.097 0.000 1.083 310 I CB 2.118 40.124 38.000 0.010 0.000 1.245 310 I HN 0.419 nan 8.210 nan 0.000 0.434 311 P HA 0.021 nan 4.420 nan 0.000 0.264 311 P C 0.193 177.254 177.300 -0.399 0.000 1.193 311 P CA 0.159 62.810 63.100 -0.748 0.000 0.763 311 P CB 1.735 32.700 31.700 -1.224 0.000 0.810 312 V N 2.406 122.189 119.914 -0.219 0.000 3.001 312 V HA 0.459 4.580 4.120 0.000 0.000 0.228 312 V C 1.161 177.373 176.094 0.196 0.000 1.204 312 V CA 1.504 63.830 62.300 0.042 0.000 1.247 312 V CB -0.133 31.745 31.823 0.092 0.000 1.093 312 V HN 0.839 nan 8.190 nan 0.000 0.504 313 G N -0.652 108.295 108.800 0.246 0.000 2.494 313 G HA2 0.479 4.440 3.960 0.000 0.000 0.308 313 G HA3 0.479 4.440 3.960 0.000 0.000 0.308 313 G C -1.831 173.220 174.900 0.253 0.000 1.263 313 G CA -0.533 44.692 45.100 0.209 0.000 0.840 313 G HN 0.038 nan 8.290 nan 0.000 0.479 314 K N -0.346 120.156 120.400 0.170 0.000 2.375 314 K HA 0.648 4.968 4.320 0.000 0.000 0.249 314 K C -1.176 175.611 176.600 0.311 0.000 0.942 314 K CA -0.638 55.794 56.287 0.242 0.000 0.806 314 K CB 2.339 34.931 32.500 0.152 0.000 1.227 314 K HN 0.326 nan 8.250 nan 0.000 0.430 315 L N 2.467 123.882 121.223 0.320 0.000 2.307 315 L HA 0.566 4.906 4.340 0.000 0.000 0.284 315 L C -0.785 176.158 176.870 0.122 0.000 1.023 315 L CA -1.084 53.892 54.840 0.226 0.000 0.810 315 L CB 1.665 43.845 42.059 0.201 0.000 1.231 315 L HN 0.176 nan 8.230 nan 0.000 0.423 316 V N 4.569 124.362 119.914 -0.202 0.000 2.577 316 V HA 0.418 4.538 4.120 0.000 0.000 0.303 316 V C -0.287 175.678 176.094 -0.215 0.000 1.042 316 V CA -0.446 61.696 62.300 -0.263 0.000 0.872 316 V CB 2.123 33.553 31.823 -0.654 0.000 0.998 316 V HN 0.517 nan 8.190 nan 0.000 0.423 317 L N 5.298 126.536 121.223 0.025 0.000 2.262 317 L HA 0.510 4.851 4.340 0.000 0.000 0.288 317 L C 0.558 177.394 176.870 -0.057 0.000 1.035 317 L CA -0.243 54.619 54.840 0.036 0.000 0.820 317 L CB 1.022 43.188 42.059 0.179 0.000 1.204 317 L HN 0.859 nan 8.230 nan 0.000 0.424 318 N N 2.208 120.767 118.700 -0.236 0.000 2.143 318 N HA 0.085 4.826 4.740 0.000 0.000 0.222 318 N C 0.026 175.351 175.510 -0.307 0.000 1.264 318 N CA -0.530 52.103 53.050 -0.696 0.000 0.897 318 N CB 0.602 38.482 38.487 -1.011 0.000 1.092 318 N HN 0.532 nan 8.380 nan 0.000 0.516 319 R N 0.202 120.662 120.500 -0.067 0.000 2.538 319 R HA 0.390 4.730 4.340 0.000 0.000 0.292 319 R C -1.484 174.874 176.300 0.097 0.000 1.008 319 R CA -0.511 55.597 56.100 0.013 0.000 0.896 319 R CB 1.095 31.415 30.300 0.034 0.000 1.187 319 R HN 0.038 nan 8.270 nan 0.000 0.440 320 N N 3.707 122.409 118.700 0.003 0.000 2.445 320 N HA 0.347 5.087 4.740 0.000 0.000 0.264 320 N C -2.303 173.314 175.510 0.178 0.000 1.227 320 N CA -1.441 51.596 53.050 -0.021 0.000 0.963 320 N CB 0.841 39.061 38.487 -0.444 0.000 1.188 320 N HN 0.455 nan 8.380 nan 0.000 0.491 321 P HA 0.045 nan 4.420 nan 0.000 0.274 321 P C 0.094 177.548 177.300 0.255 0.000 1.237 321 P CA -0.208 63.114 63.100 0.371 0.000 0.793 321 P CB 1.177 33.124 31.700 0.412 0.000 0.977 322 V N 0.149 120.171 119.914 0.181 0.000 2.575 322 V HA 0.077 4.198 4.120 0.000 0.000 0.242 322 V C 1.189 177.407 176.094 0.208 0.000 1.045 322 V CA 1.153 63.557 62.300 0.175 0.000 1.065 322 V CB -0.634 31.248 31.823 0.098 0.000 0.717 322 V HN 0.673 nan 8.190 nan 0.000 0.467 323 N N -1.024 117.792 118.700 0.194 0.000 2.491 323 N HA 0.145 4.886 4.740 0.000 0.000 0.274 323 N C 0.251 175.921 175.510 0.268 0.000 1.023 323 N CA -0.357 52.825 53.050 0.220 0.000 0.902 323 N CB 1.926 40.520 38.487 0.177 0.000 1.267 323 N HN 0.227 nan 8.380 nan 0.000 0.503 324 Y N 4.640 125.060 120.300 0.201 0.000 2.081 324 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 324 Y C 1.767 177.780 175.900 0.188 0.000 1.163 324 Y CA 1.928 60.147 58.100 0.197 0.000 1.135 324 Y CB -0.248 38.322 38.460 0.184 0.000 0.970 324 Y HN 0.669 nan 8.280 nan 0.000 0.498 325 F N 0.296 120.369 119.950 0.205 0.000 2.069 325 F HA -0.256 4.271 4.527 0.000 0.000 0.298 325 F C 2.369 178.175 175.800 0.010 0.000 1.113 325 F CA 1.936 59.995 58.000 0.099 0.000 1.214 325 F CB -0.976 38.099 39.000 0.124 0.000 0.978 325 F HN 0.122 nan 8.300 nan 0.000 0.474 326 A N 0.272 123.216 122.820 0.208 0.000 1.851 326 A HA -0.234 4.086 4.320 0.000 0.000 0.216 326 A C 1.954 179.515 177.584 -0.038 0.000 1.195 326 A CA 2.056 54.145 52.037 0.087 0.000 0.622 326 A CB -0.925 18.158 19.000 0.138 0.000 0.831 326 A HN 0.630 nan 8.150 nan 0.000 0.444 327 E N -1.286 118.919 120.200 0.007 0.000 2.472 327 E HA 0.224 4.574 4.350 0.000 0.000 0.196 327 E C 1.110 177.721 176.600 0.018 0.000 1.033 327 E CA 0.443 56.888 56.400 0.076 0.000 0.886 327 E CB 0.409 30.246 29.700 0.228 0.000 0.944 327 E HN 0.376 nan 8.360 nan 0.000 0.492 328 V N 0.370 120.149 119.914 -0.225 0.000 3.134 328 V HA -0.073 4.047 4.120 0.000 0.000 0.222 328 V C 1.954 177.791 176.094 -0.430 0.000 1.247 328 V CA 0.674 62.734 62.300 -0.400 0.000 1.281 328 V CB 0.388 31.742 31.823 -0.783 0.000 1.169 328 V HN 0.006 nan 8.190 nan 0.000 0.512 329 E N 0.825 120.690 120.200 -0.558 0.000 2.130 329 E HA -0.250 4.100 4.350 0.000 0.000 0.196 329 E C 2.083 178.446 176.600 -0.394 0.000 0.998 329 E CA 1.764 57.927 56.400 -0.395 0.000 0.806 329 E CB -0.138 29.343 29.700 -0.364 0.000 0.738 329 E HN 0.612 nan 8.360 nan 0.000 0.459 330 Q N -0.727 118.800 119.800 -0.456 0.000 2.389 330 Q HA 0.025 4.365 4.340 0.000 0.000 0.204 330 Q C 0.027 175.863 176.000 -0.273 0.000 0.944 330 Q CA -0.355 55.229 55.803 -0.364 0.000 0.908 330 Q CB 0.135 28.668 28.738 -0.342 0.000 1.002 330 Q HN 0.188 nan 8.270 nan 0.000 0.493 331 L N 1.140 122.202 121.223 -0.269 0.000 2.593 331 L HA -0.026 4.314 4.340 0.000 0.000 0.287 331 L C -0.393 176.221 176.870 -0.427 0.000 1.243 331 L CA 0.635 55.272 54.840 -0.339 0.000 0.890 331 L CB 0.329 42.208 42.059 -0.301 0.000 1.134 331 L HN 0.033 nan 8.230 nan 0.000 0.502 332 A N 5.138 127.570 122.820 -0.647 0.000 2.408 332 A HA 0.703 5.023 4.320 0.000 0.000 0.295 332 A C -1.331 175.829 177.584 -0.707 0.000 1.040 332 A CA -0.507 51.094 52.037 -0.727 0.000 0.707 332 A CB 0.598 18.994 19.000 -1.006 0.000 1.235 332 A HN 0.434 nan 8.150 nan 0.000 0.418 333 F N 1.262 121.167 119.950 -0.075 0.000 2.469 333 F HA 0.566 5.093 4.527 0.000 0.000 0.332 333 F C -0.203 175.691 175.800 0.156 0.000 1.103 333 F CA -0.506 57.478 58.000 -0.025 0.000 0.979 333 F CB 2.232 41.157 39.000 -0.125 0.000 1.137 333 F HN 0.412 nan 8.300 nan 0.000 0.463 334 D N 3.933 124.443 120.400 0.182 0.000 2.542 334 D HA 0.242 4.882 4.640 0.000 0.000 0.252 334 D C -2.099 174.173 176.300 -0.046 0.000 1.222 334 D CA -1.489 52.576 54.000 0.108 0.000 0.895 334 D CB 2.253 43.170 40.800 0.195 0.000 1.207 334 D HN 0.135 nan 8.370 nan 0.000 0.558 335 P HA -0.099 nan 4.420 nan 0.000 0.221 335 P C 1.120 178.425 177.300 0.007 0.000 1.145 335 P CA 0.870 63.890 63.100 -0.134 0.000 0.795 335 P CB 0.372 31.931 31.700 -0.234 0.000 0.775 336 S N -1.102 114.606 115.700 0.014 0.000 2.447 336 S HA -0.107 4.363 4.470 0.000 0.000 0.233 336 S C 0.824 175.463 174.600 0.064 0.000 1.006 336 S CA 0.645 58.877 58.200 0.054 0.000 0.957 336 S CB -1.164 62.075 63.200 0.064 0.000 0.773 336 S HN 0.387 nan 8.310 nan 0.000 0.507 337 N N 1.928 120.667 118.700 0.066 0.000 2.671 337 N HA 0.217 4.957 4.740 0.000 0.000 0.274 337 N C -0.900 174.688 175.510 0.129 0.000 1.188 337 N CA 0.167 53.259 53.050 0.070 0.000 1.065 337 N CB -0.015 38.500 38.487 0.048 0.000 1.415 337 N HN 0.297 nan 8.380 nan 0.000 0.511 338 M N 2.646 122.291 119.600 0.075 0.000 2.190 338 M HA 0.431 4.912 4.480 0.000 0.000 0.312 338 M C -2.451 173.806 176.300 -0.072 0.000 0.990 338 M CA -1.788 53.518 55.300 0.010 0.000 0.927 338 M CB 2.009 34.623 32.600 0.022 0.000 1.571 338 M HN 0.159 nan 8.290 nan 0.000 0.427 339 P HA 0.479 nan 4.420 nan 0.000 0.280 339 P C -2.799 174.399 177.300 -0.169 0.000 1.272 339 P CA -1.844 61.163 63.100 -0.154 0.000 0.819 339 P CB -0.548 31.043 31.700 -0.182 0.000 1.122 340 P HA 0.067 nan 4.420 nan 0.000 0.253 340 P C 0.874 178.109 177.300 -0.107 0.000 1.159 340 P CA 1.576 64.628 63.100 -0.081 0.000 0.779 340 P CB -0.690 30.977 31.700 -0.055 0.000 0.745 341 G N 2.788 111.543 108.800 -0.075 0.000 2.229 341 G HA2 -0.138 3.822 3.960 0.000 0.000 0.189 341 G HA3 -0.138 3.822 3.960 0.000 0.000 0.189 341 G C -0.102 174.760 174.900 -0.064 0.000 1.000 341 G CA -0.495 44.571 45.100 -0.057 0.000 0.663 341 G HN 0.484 nan 8.290 nan 0.000 0.493 342 I N 1.225 121.722 120.570 -0.122 0.000 2.500 342 I HA 0.527 4.697 4.170 0.000 0.000 0.286 342 I C -0.457 175.657 176.117 -0.005 0.000 1.063 342 I CA -0.583 60.647 61.300 -0.117 0.000 1.062 342 I CB 1.924 39.652 38.000 -0.453 0.000 1.223 342 I HN 0.068 nan 8.210 nan 0.000 0.435 343 E N 6.715 126.989 120.200 0.123 0.000 2.423 343 E HA 0.563 4.913 4.350 0.000 0.000 0.269 343 E C -2.595 174.186 176.600 0.302 0.000 0.948 343 E CA -1.780 54.726 56.400 0.177 0.000 0.802 343 E CB 2.953 32.746 29.700 0.155 0.000 1.339 343 E HN 0.253 nan 8.360 nan 0.000 0.445 344 P HA 0.130 nan 4.420 nan 0.000 0.297 344 P C -0.838 176.533 177.300 0.118 0.000 1.307 344 P CA -0.397 62.812 63.100 0.182 0.000 0.773 344 P CB 0.865 32.609 31.700 0.072 0.000 1.265 345 S N -1.975 113.690 115.700 -0.059 0.000 2.751 345 S HA 0.616 5.087 4.470 0.000 0.000 0.310 345 S C -2.281 172.123 174.600 -0.327 0.000 1.128 345 S CA -1.511 56.588 58.200 -0.169 0.000 0.931 345 S CB 0.899 63.967 63.200 -0.220 0.000 1.177 345 S HN 0.183 nan 8.310 nan 0.000 0.530 346 P HA 0.166 nan 4.420 nan 0.000 0.249 346 P C -0.337 176.763 177.300 -0.333 0.000 1.241 346 P CA 0.000 62.823 63.100 -0.462 0.000 0.781 346 P CB -0.419 30.975 31.700 -0.510 0.000 1.088 347 D N 1.548 121.776 120.400 -0.286 0.000 2.660 347 D HA -0.122 4.519 4.640 0.000 0.000 0.253 347 D C 1.076 177.303 176.300 -0.122 0.000 1.256 347 D CA 0.513 54.449 54.000 -0.106 0.000 0.914 347 D CB 0.640 41.350 40.800 -0.149 0.000 1.137 347 D HN 0.126 nan 8.370 nan 0.000 0.542 348 K N 3.628 124.005 120.400 -0.039 0.000 2.089 348 K HA -0.204 4.116 4.320 0.000 0.000 0.210 348 K C 1.972 178.552 176.600 -0.033 0.000 1.048 348 K CA 0.975 57.248 56.287 -0.023 0.000 0.926 348 K CB -0.015 32.508 32.500 0.038 0.000 0.714 348 K HN 0.529 nan 8.250 nan 0.000 0.448 349 M N 0.514 120.108 119.600 -0.010 0.000 2.099 349 M HA -0.104 4.376 4.480 0.000 0.000 0.262 349 M C 2.388 178.586 176.300 -0.171 0.000 1.067 349 M CA 1.068 56.370 55.300 0.002 0.000 1.124 349 M CB -0.903 31.789 32.600 0.153 0.000 1.353 349 M HN 0.157 nan 8.290 nan 0.000 0.410 350 L N 1.147 122.088 121.223 -0.470 0.000 2.042 350 L HA -0.204 4.136 4.340 0.000 0.000 0.210 350 L C 2.395 179.078 176.870 -0.311 0.000 1.076 350 L CA 1.883 56.276 54.840 -0.744 0.000 0.749 350 L CB -0.918 40.564 42.059 -0.962 0.000 0.893 350 L HN 0.307 nan 8.230 nan 0.000 0.432 351 Q N 0.031 119.703 119.800 -0.213 0.000 2.030 351 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 351 Q C 2.153 178.126 176.000 -0.046 0.000 0.986 351 Q CA 1.880 57.613 55.803 -0.116 0.000 0.843 351 Q CB -0.991 27.682 28.738 -0.108 0.000 0.904 351 Q HN 0.696 nan 8.270 nan 0.000 0.420 352 G N 0.722 109.501 108.800 -0.036 0.000 2.462 352 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 352 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 352 G C 1.521 176.472 174.900 0.085 0.000 1.121 352 G CA 0.433 45.548 45.100 0.025 0.000 0.758 352 G HN 0.253 nan 8.290 nan 0.000 0.559 353 R N -0.329 120.187 120.500 0.026 0.000 2.115 353 R HA 0.140 4.481 4.340 0.000 0.000 0.226 353 R C 2.493 178.872 176.300 0.133 0.000 1.100 353 R CA 0.462 56.630 56.100 0.113 0.000 0.980 353 R CB -0.327 29.980 30.300 0.011 0.000 0.875 353 R HN 0.352 nan 8.270 nan 0.000 0.445 354 L N -0.277 120.984 121.223 0.064 0.000 2.127 354 L HA -0.204 4.136 4.340 0.000 0.000 0.211 354 L C 2.182 179.137 176.870 0.141 0.000 1.089 354 L CA 1.274 56.159 54.840 0.074 0.000 0.757 354 L CB -0.470 41.623 42.059 0.057 0.000 0.899 354 L HN 0.177 nan 8.230 nan 0.000 0.434 355 F N 0.865 120.832 119.950 0.028 0.000 2.148 355 F HA 0.067 4.595 4.527 0.000 0.000 0.285 355 F C 2.539 178.354 175.800 0.024 0.000 1.092 355 F CA 0.987 59.002 58.000 0.024 0.000 1.218 355 F CB -0.419 38.580 39.000 -0.002 0.000 1.059 355 F HN -0.091 nan 8.300 nan 0.000 0.490 356 A N -0.202 122.524 122.820 -0.157 0.000 1.986 356 A HA -0.231 4.089 4.320 0.000 0.000 0.220 356 A C 2.008 179.325 177.584 -0.445 0.000 1.171 356 A CA 2.008 53.820 52.037 -0.374 0.000 0.640 356 A CB -1.592 17.325 19.000 -0.139 0.000 0.811 356 A HN 0.627 nan 8.150 nan 0.000 0.451 357 Y N -0.113 119.972 120.300 -0.359 0.000 2.109 357 Y HA -0.069 4.482 4.550 0.000 0.000 0.285 357 Y C 0.009 175.557 175.900 -0.587 0.000 1.131 357 Y CA 1.897 59.709 58.100 -0.481 0.000 1.121 357 Y CB -1.703 36.606 38.460 -0.252 0.000 0.987 357 Y HN 0.257 nan 8.280 nan 0.000 0.495 358 P HA -0.162 nan 4.420 nan 0.000 0.215 358 P C 1.052 178.263 177.300 -0.147 0.000 1.157 358 P CA 2.197 65.323 63.100 0.044 0.000 0.868 358 P CB -0.053 31.715 31.700 0.113 0.000 0.788 359 D N -1.370 118.815 120.400 -0.359 0.000 2.126 359 D HA -0.194 4.447 4.640 0.000 0.000 0.190 359 D C 2.017 178.149 176.300 -0.279 0.000 1.001 359 D CA 1.982 55.736 54.000 -0.410 0.000 0.841 359 D CB -0.900 39.367 40.800 -0.888 0.000 0.949 359 D HN 0.000 nan 8.370 nan 0.000 0.446 360 T N -2.025 112.307 114.554 -0.370 0.000 2.915 360 T HA -0.115 4.236 4.350 0.000 0.000 0.269 360 T C 1.566 176.146 174.700 -0.201 0.000 1.071 360 T CA 1.412 63.348 62.100 -0.273 0.000 1.132 360 T CB -0.417 68.236 68.868 -0.358 0.000 0.878 360 T HN 0.359 nan 8.240 nan 0.000 0.479 361 H N -0.155 118.732 119.070 -0.304 0.000 2.423 361 H HA 0.115 4.671 4.556 0.000 0.000 0.297 361 H C 2.617 177.676 175.328 -0.448 0.000 1.075 361 H CA 0.889 56.596 56.048 -0.568 0.000 1.342 361 H CB 0.148 29.201 29.762 -1.180 0.000 1.395 361 H HN 0.206 nan 8.280 nan 0.000 0.530 362 R N -0.617 119.839 120.500 -0.073 0.000 2.193 362 R HA -0.143 4.198 4.340 0.000 0.000 0.229 362 R C 1.890 178.238 176.300 0.080 0.000 1.110 362 R CA 1.459 57.615 56.100 0.094 0.000 0.988 362 R CB -0.024 30.346 30.300 0.116 0.000 0.871 362 R HN 0.496 nan 8.270 nan 0.000 0.458 363 H N -0.229 118.811 119.070 -0.049 0.000 2.361 363 H HA 0.111 4.667 4.556 0.000 0.000 0.308 363 H C 2.124 177.432 175.328 -0.034 0.000 1.053 363 H CA 1.016 57.044 56.048 -0.034 0.000 1.377 363 H CB 0.171 29.904 29.762 -0.047 0.000 1.434 363 H HN -0.076 nan 8.280 nan 0.000 0.548 364 R N 0.017 120.435 120.500 -0.137 0.000 2.073 364 R HA -0.061 4.279 4.340 0.000 0.000 0.234 364 R C 1.622 177.830 176.300 -0.153 0.000 1.134 364 R CA 2.070 58.063 56.100 -0.178 0.000 0.952 364 R CB -0.103 30.174 30.300 -0.038 0.000 0.850 364 R HN 0.426 nan 8.270 nan 0.000 0.433 365 L N -1.691 119.466 121.223 -0.111 0.000 2.276 365 L HA 0.378 4.718 4.340 0.000 0.000 0.194 365 L C 0.925 177.793 176.870 -0.003 0.000 1.099 365 L CA 0.361 55.164 54.840 -0.062 0.000 0.800 365 L CB 0.156 42.176 42.059 -0.065 0.000 0.994 365 L HN 0.490 nan 8.230 nan 0.000 0.475 366 G N -1.908 106.924 108.800 0.054 0.000 2.345 366 G HA2 0.063 4.023 3.960 0.000 0.000 0.310 366 G HA3 0.063 4.023 3.960 0.000 0.000 0.310 366 G C -2.678 172.330 174.900 0.180 0.000 1.476 366 G CA -0.701 44.450 45.100 0.086 0.000 0.978 366 G HN -0.231 nan 8.290 nan 0.000 0.656 367 P HA -0.114 nan 4.420 nan 0.000 0.217 367 P C 1.100 178.457 177.300 0.095 0.000 1.151 367 P CA 1.303 64.478 63.100 0.125 0.000 0.849 367 P CB 0.163 31.906 31.700 0.071 0.000 0.787 368 N N -1.365 117.369 118.700 0.057 0.000 2.279 368 N HA 0.018 4.758 4.740 0.000 0.000 0.226 368 N C 1.005 176.478 175.510 -0.061 0.000 1.126 368 N CA -0.131 52.900 53.050 -0.031 0.000 0.846 368 N CB -0.491 37.983 38.487 -0.021 0.000 1.050 368 N HN 0.368 nan 8.380 nan 0.000 0.502 369 Y N -0.701 119.580 120.300 -0.031 0.000 2.538 369 Y HA -0.036 4.515 4.550 0.000 0.000 0.287 369 Y C 1.449 177.302 175.900 -0.078 0.000 1.157 369 Y CA 0.768 58.831 58.100 -0.062 0.000 1.338 369 Y CB -0.511 37.903 38.460 -0.077 0.000 0.970 369 Y HN 0.023 nan 8.280 nan 0.000 0.564 370 L N 0.205 121.015 121.223 -0.690 0.000 2.554 370 L HA -0.016 4.324 4.340 0.000 0.000 0.226 370 L C 1.780 178.521 176.870 -0.214 0.000 1.137 370 L CA 0.691 55.219 54.840 -0.521 0.000 0.863 370 L CB -0.195 41.529 42.059 -0.559 0.000 0.985 370 L HN 0.350 nan 8.230 nan 0.000 0.451 371 Q N -0.529 119.181 119.800 -0.149 0.000 2.356 371 Q HA 0.201 4.541 4.340 0.000 0.000 0.205 371 Q C 0.395 176.370 176.000 -0.042 0.000 0.901 371 Q CA -0.164 55.593 55.803 -0.077 0.000 0.938 371 Q CB 0.753 29.453 28.738 -0.063 0.000 1.081 371 Q HN 0.423 nan 8.270 nan 0.000 0.517 372 I N 2.507 123.056 120.570 -0.035 0.000 2.683 372 I HA -0.064 4.106 4.170 0.000 0.000 0.286 372 I C -1.533 174.572 176.117 -0.020 0.000 1.175 372 I CA -1.410 59.879 61.300 -0.018 0.000 1.429 372 I CB 0.585 38.577 38.000 -0.014 0.000 1.371 372 I HN -0.044 nan 8.210 nan 0.000 0.569 373 P HA -0.253 nan 4.420 nan 0.000 0.218 373 P C 1.732 179.018 177.300 -0.023 0.000 1.165 373 P CA 1.200 64.271 63.100 -0.049 0.000 0.922 373 P CB 0.132 31.783 31.700 -0.083 0.000 0.794 374 V N -0.506 119.398 119.914 -0.017 0.000 2.568 374 V HA -0.205 3.915 4.120 0.000 0.000 0.253 374 V C 1.616 177.791 176.094 0.135 0.000 1.072 374 V CA 2.024 64.359 62.300 0.059 0.000 1.084 374 V CB -0.966 30.889 31.823 0.053 0.000 0.676 374 V HN 0.146 nan 8.190 nan 0.000 0.469 375 N N -1.398 117.328 118.700 0.042 0.000 2.325 375 N HA 0.054 4.794 4.740 0.000 0.000 0.182 375 N C 0.635 176.173 175.510 0.047 0.000 1.088 375 N CA 0.492 53.542 53.050 0.000 0.000 0.879 375 N CB -0.144 38.313 38.487 -0.050 0.000 0.983 375 N HN 0.500 nan 8.380 nan 0.000 0.471 376 C N 3.984 123.340 119.300 0.094 0.000 2.662 376 C HA 0.201 4.661 4.460 0.000 0.000 0.420 376 C C -1.831 173.286 174.990 0.212 0.000 1.314 376 C CA -1.177 57.897 59.018 0.093 0.000 1.963 376 C CB 0.272 28.055 27.740 0.072 0.000 2.686 376 C HN 0.228 nan 8.230 nan 0.000 0.609 377 P HA 0.125 nan 4.420 nan 0.000 0.225 377 P C -0.095 177.233 177.300 0.046 0.000 1.830 377 P CA 0.011 63.163 63.100 0.086 0.000 1.051 377 P CB -0.654 31.046 31.700 0.000 0.000 1.929 378 Y N 0.879 121.224 120.300 0.075 0.000 2.569 378 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 378 Y C 1.626 177.529 175.900 0.005 0.000 1.144 378 Y CA 0.497 58.597 58.100 0.000 0.000 1.321 378 Y CB -0.531 37.889 38.460 -0.067 0.000 0.982 378 Y HN -0.052 nan 8.280 nan 0.000 0.558 379 R N 0.906 121.052 120.500 -0.591 0.000 2.317 379 R HA 0.431 4.772 4.340 0.000 0.000 0.208 379 R C 0.084 176.289 176.300 -0.158 0.000 0.914 379 R CA 0.621 56.475 56.100 -0.411 0.000 1.060 379 R CB 0.280 30.300 30.300 -0.467 0.000 1.015 379 R HN 0.427 nan 8.270 nan 0.000 0.498 380 A N 0.828 123.582 122.820 -0.109 0.000 2.435 380 A HA 0.636 4.957 4.320 0.000 0.000 0.296 380 A C -0.921 176.638 177.584 -0.041 0.000 1.147 380 A CA -0.734 51.265 52.037 -0.063 0.000 0.775 380 A CB 1.484 20.450 19.000 -0.057 0.000 1.340 380 A HN 0.136 nan 8.150 nan 0.000 0.427 381 R N 0.730 121.207 120.500 -0.038 0.000 2.265 381 R HA 0.550 4.890 4.340 0.000 0.000 0.328 381 R C -1.631 174.640 176.300 -0.049 0.000 0.969 381 R CA -0.232 55.846 56.100 -0.037 0.000 0.832 381 R CB 0.991 31.270 30.300 -0.036 0.000 1.139 381 R HN 0.446 nan 8.270 nan 0.000 0.457 382 V N 4.147 124.030 119.914 -0.051 0.000 2.408 382 V HA 0.555 4.675 4.120 0.000 0.000 0.267 382 V C -0.082 175.958 176.094 -0.090 0.000 1.047 382 V CA -0.137 62.123 62.300 -0.067 0.000 0.937 382 V CB 0.992 32.776 31.823 -0.064 0.000 0.999 382 V HN 0.907 nan 8.190 nan 0.000 0.472 383 A N 5.432 128.183 122.820 -0.114 0.000 2.414 383 A HA 0.853 5.173 4.320 0.000 0.000 0.286 383 A C -0.456 176.989 177.584 -0.231 0.000 1.073 383 A CA -0.672 51.264 52.037 -0.168 0.000 0.727 383 A CB 1.117 20.026 19.000 -0.152 0.000 1.215 383 A HN 0.959 nan 8.150 nan 0.000 0.430 384 N N -0.300 118.212 118.700 -0.312 0.000 3.449 384 N HA 0.388 5.128 4.740 0.000 0.000 0.312 384 N C -0.860 174.292 175.510 -0.597 0.000 1.582 384 N CA -0.686 52.137 53.050 -0.379 0.000 0.850 384 N CB 0.282 38.684 38.487 -0.142 0.000 1.822 384 N HN 0.198 nan 8.380 nan 0.000 0.577 385 Y N -0.722 119.527 120.300 -0.085 0.000 2.625 385 Y HA 0.400 4.950 4.550 0.000 0.000 0.285 385 Y C 0.066 175.962 175.900 -0.008 0.000 1.168 385 Y CA -0.377 57.699 58.100 -0.039 0.000 1.250 385 Y CB 0.110 38.558 38.460 -0.020 0.000 1.130 385 Y HN 0.254 nan 8.280 nan 0.000 0.526 386 Q N 1.256 121.065 119.800 0.016 0.000 2.235 386 Q HA 0.530 4.871 4.340 0.000 0.000 0.250 386 Q C -0.201 175.799 176.000 0.000 0.000 0.909 386 Q CA -0.494 55.322 55.803 0.022 0.000 0.910 386 Q CB 1.121 29.858 28.738 -0.001 0.000 1.223 386 Q HN 0.156 nan 8.270 nan 0.000 0.432 387 R N 1.811 122.321 120.500 0.018 0.000 2.710 387 R HA 0.337 4.677 4.340 0.000 0.000 0.270 387 R C -0.899 175.408 176.300 0.013 0.000 1.021 387 R CA -0.688 55.418 56.100 0.009 0.000 0.889 387 R CB 1.208 31.521 30.300 0.023 0.000 1.243 387 R HN 0.736 nan 8.270 nan 0.000 0.464 388 D N -0.129 120.274 120.400 0.006 0.000 3.496 388 D HA -0.118 4.522 4.640 0.000 0.000 0.238 388 D C 0.332 176.637 176.300 0.009 0.000 1.707 388 D CA 2.041 56.047 54.000 0.009 0.000 1.150 388 D CB -1.039 39.771 40.800 0.017 0.000 0.759 388 D HN 0.957 nan 8.370 nan 0.000 0.936 389 G N -1.286 107.523 108.800 0.015 0.000 2.690 389 G HA2 0.229 4.189 3.960 0.000 0.000 0.686 389 G HA3 0.229 4.189 3.960 0.000 0.000 0.686 389 G C -2.825 172.085 174.900 0.016 0.000 1.277 389 G CA -0.372 44.739 45.100 0.018 0.000 0.799 389 G HN 0.566 nan 8.290 nan 0.000 0.613 390 P HA 0.371 nan 4.420 nan 0.000 0.272 390 P C 0.787 178.097 177.300 0.016 0.000 1.230 390 P CA 0.006 63.116 63.100 0.017 0.000 0.788 390 P CB 0.493 32.205 31.700 0.020 0.000 0.949 391 M N -1.962 117.646 119.600 0.014 0.000 2.253 391 M HA -0.161 4.319 4.480 0.000 0.000 0.195 391 M C -0.075 176.230 176.300 0.007 0.000 0.512 391 M CA 0.227 55.535 55.300 0.014 0.000 0.442 391 M CB -2.565 30.047 32.600 0.020 0.000 1.189 391 M HN 0.488 nan 8.290 nan 0.000 0.923 392 C N 2.643 121.945 119.300 0.003 0.000 2.482 392 C HA 0.547 5.008 4.460 0.000 0.000 0.378 392 C C 0.826 175.812 174.990 -0.008 0.000 1.284 392 C CA -0.537 58.478 59.018 -0.005 0.000 1.826 392 C CB -0.026 27.711 27.740 -0.005 0.000 2.473 392 C HN 0.608 nan 8.230 nan 0.000 0.562 393 M N 5.784 125.376 119.600 -0.014 0.000 2.823 393 M HA 0.563 5.043 4.480 0.000 0.000 0.282 393 M C 0.380 176.668 176.300 -0.020 0.000 1.177 393 M CA -0.546 54.746 55.300 -0.014 0.000 0.871 393 M CB 0.774 33.365 32.600 -0.014 0.000 1.595 393 M HN 0.891 nan 8.290 nan 0.000 0.524 394 M N 0.676 120.264 119.600 -0.019 0.000 7.319 394 M HA -0.297 4.184 4.480 0.000 0.000 0.145 394 M C 0.039 176.327 176.300 -0.021 0.000 0.480 394 M CA 2.038 57.325 55.300 -0.022 0.000 1.311 394 M CB -0.814 31.769 32.600 -0.028 0.000 0.421 394 M HN 0.918 nan 8.290 nan 0.000 0.551 395 D N -0.461 119.924 120.400 -0.025 0.000 2.369 395 D HA 0.234 4.874 4.640 0.000 0.000 0.211 395 D C 0.330 176.614 176.300 -0.026 0.000 1.077 395 D CA 0.671 54.657 54.000 -0.024 0.000 0.842 395 D CB -0.119 40.666 40.800 -0.025 0.000 0.947 395 D HN 0.649 nan 8.370 nan 0.000 0.509 396 N N 1.289 119.971 118.700 -0.030 0.000 2.747 396 N HA -0.261 4.479 4.740 0.000 0.000 0.249 396 N C -0.531 174.953 175.510 -0.042 0.000 1.107 396 N CA 1.081 54.112 53.050 -0.031 0.000 0.707 396 N CB -1.419 37.056 38.487 -0.020 0.000 1.054 396 N HN 0.484 nan 8.380 nan 0.000 0.555 397 Q N -3.180 116.590 119.800 -0.051 0.000 2.503 397 Q HA -0.228 4.112 4.340 0.000 0.000 0.267 397 Q C 1.098 177.065 176.000 -0.055 0.000 1.030 397 Q CA 1.365 57.128 55.803 -0.066 0.000 1.041 397 Q CB -1.776 26.903 28.738 -0.098 0.000 1.406 397 Q HN 0.969 nan 8.270 nan 0.000 0.524 398 G N -0.512 108.265 108.800 -0.039 0.000 2.634 398 G HA2 -0.365 3.595 3.960 0.000 0.000 0.309 398 G HA3 -0.365 3.595 3.960 0.000 0.000 0.309 398 G C 0.498 175.381 174.900 -0.027 0.000 1.265 398 G CA 0.401 45.483 45.100 -0.031 0.000 0.998 398 G HN 0.911 nan 8.290 nan 0.000 0.551 399 G N 0.470 109.253 108.800 -0.027 0.000 3.523 399 G HA2 0.670 4.630 3.960 0.000 0.000 0.270 399 G HA3 0.670 4.630 3.960 0.000 0.000 0.270 399 G C 0.633 175.514 174.900 -0.030 0.000 1.134 399 G CA 1.188 46.273 45.100 -0.025 0.000 0.825 399 G HN 1.720 nan 8.290 nan 0.000 0.534 400 A N 1.043 123.840 122.820 -0.039 0.000 2.466 400 A HA 0.534 4.854 4.320 0.000 0.000 0.238 400 A C -1.970 175.599 177.584 -0.025 0.000 1.074 400 A CA -0.780 51.229 52.037 -0.047 0.000 0.774 400 A CB 0.044 18.993 19.000 -0.085 0.000 1.015 400 A HN 0.188 nan 8.150 nan 0.000 0.498 401 P HA 0.037 nan 4.420 nan 0.000 0.263 401 P C 0.036 177.403 177.300 0.111 0.000 1.195 401 P CA 0.328 63.442 63.100 0.023 0.000 0.762 401 P CB 0.098 31.775 31.700 -0.038 0.000 0.799 402 N N 2.439 121.275 118.700 0.227 0.000 2.295 402 N HA 0.043 4.783 4.740 0.000 0.000 0.221 402 N C -0.605 175.192 175.510 0.479 0.000 1.129 402 N CA -0.641 52.598 53.050 0.314 0.000 0.836 402 N CB -0.188 38.424 38.487 0.207 0.000 1.040 402 N HN 0.383 nan 8.380 nan 0.000 0.494 403 Y N -2.772 117.727 120.300 0.332 0.000 2.534 403 Y HA 0.632 5.182 4.550 0.000 0.000 0.345 403 Y C -1.903 173.917 175.900 -0.133 0.000 1.031 403 Y CA -1.843 56.314 58.100 0.096 0.000 1.022 403 Y CB 0.829 39.331 38.460 0.070 0.000 1.292 403 Y HN -0.055 nan 8.280 nan 0.000 0.459 404 Y N 4.288 124.300 120.300 -0.481 0.000 2.442 404 Y HA 0.741 5.291 4.550 0.000 0.000 0.344 404 Y C -2.567 173.210 175.900 -0.204 0.000 0.976 404 Y CA -2.734 54.991 58.100 -0.626 0.000 1.040 404 Y CB 1.804 39.606 38.460 -1.097 0.000 1.228 404 Y HN 0.772 nan 8.280 nan 0.000 0.451 405 P HA 0.430 nan 4.420 nan 0.000 0.278 405 P C -1.827 175.324 177.300 -0.248 0.000 1.266 405 P CA -0.521 62.137 63.100 -0.738 0.000 0.807 405 P CB 1.562 32.843 31.700 -0.699 0.000 1.094 406 N N -2.617 115.952 118.700 -0.219 0.000 2.591 406 N HA 0.343 5.083 4.740 0.000 0.000 0.263 406 N C -0.883 174.585 175.510 -0.069 0.000 1.308 406 N CA -0.880 52.115 53.050 -0.091 0.000 0.837 406 N CB 0.895 39.149 38.487 -0.388 0.000 1.548 406 N HN 0.141 nan 8.380 nan 0.000 0.493 407 S N -0.467 115.151 115.700 -0.136 0.000 2.526 407 S HA 0.335 4.805 4.470 0.000 0.000 0.247 407 S C -0.769 173.482 174.600 -0.582 0.000 1.076 407 S CA -0.548 57.449 58.200 -0.337 0.000 1.105 407 S CB -1.058 61.903 63.200 -0.398 0.000 0.793 407 S HN 0.525 nan 8.310 nan 0.000 0.458 408 F N 1.214 121.161 119.950 -0.005 0.000 2.764 408 F HA 0.363 4.890 4.527 0.000 0.000 0.310 408 F C 0.980 176.782 175.800 0.004 0.000 1.124 408 F CA -0.783 57.220 58.000 0.005 0.000 1.252 408 F CB -0.121 38.885 39.000 0.011 0.000 1.010 408 F HN 0.228 nan 8.300 nan 0.000 0.518 409 S N -0.027 115.741 115.700 0.113 0.000 3.361 409 S HA -0.177 4.293 4.470 0.000 0.000 0.288 409 S C 0.747 175.397 174.600 0.083 0.000 1.269 409 S CA 0.274 58.523 58.200 0.083 0.000 0.976 409 S CB -1.738 61.504 63.200 0.069 0.000 1.162 409 S HN 0.564 nan 8.310 nan 0.000 0.643 410 A N 1.471 124.363 122.820 0.120 0.000 2.310 410 A HA 0.607 4.927 4.320 0.000 0.000 0.260 410 A C -1.829 175.804 177.584 0.081 0.000 1.112 410 A CA -1.089 51.000 52.037 0.087 0.000 0.804 410 A CB -0.355 18.753 19.000 0.180 0.000 1.081 410 A HN 0.229 nan 8.150 nan 0.000 0.499 411 P HA 0.129 nan 4.420 nan 0.000 0.266 411 P C -0.577 176.708 177.300 -0.025 0.000 1.193 411 P CA 0.472 63.526 63.100 -0.077 0.000 0.770 411 P CB 0.348 31.912 31.700 -0.228 0.000 0.836 412 E N 1.078 121.251 120.200 -0.046 0.000 2.312 412 E HA 0.203 4.553 4.350 0.000 0.000 0.267 412 E C -0.071 176.494 176.600 -0.057 0.000 0.894 412 E CA -0.647 55.714 56.400 -0.066 0.000 0.773 412 E CB 1.252 30.976 29.700 0.041 0.000 1.241 412 E HN 0.648 nan 8.360 nan 0.000 0.432 413 H N -0.056 119.059 119.070 0.075 0.000 2.707 413 H HA 0.209 4.766 4.556 0.000 0.000 0.359 413 H C -0.330 175.030 175.328 0.053 0.000 1.113 413 H CA -0.384 55.693 56.048 0.048 0.000 1.422 413 H CB 1.213 31.025 29.762 0.084 0.000 1.443 413 H HN 0.316 nan 8.280 nan 0.000 0.591 414 Q N 2.898 122.811 119.800 0.188 0.000 2.368 414 Q HA 0.160 4.500 4.340 0.000 0.000 0.256 414 Q C -1.869 174.174 176.000 0.071 0.000 0.980 414 Q CA -2.216 53.652 55.803 0.108 0.000 0.887 414 Q CB 1.346 30.119 28.738 0.057 0.000 1.221 414 Q HN 0.554 nan 8.270 nan 0.000 0.458 415 P HA -0.158 nan 4.420 nan 0.000 0.220 415 P C 0.993 178.296 177.300 0.006 0.000 1.148 415 P CA 1.110 64.217 63.100 0.011 0.000 0.803 415 P CB 0.251 31.962 31.700 0.018 0.000 0.782 416 S N -0.849 114.860 115.700 0.015 0.000 2.515 416 S HA 0.062 4.533 4.470 0.000 0.000 0.231 416 S C 1.504 176.108 174.600 0.007 0.000 0.987 416 S CA 0.552 58.758 58.200 0.009 0.000 0.936 416 S CB -0.869 62.337 63.200 0.009 0.000 0.766 416 S HN 0.116 nan 8.310 nan 0.000 0.528 417 A N 1.201 124.027 122.820 0.009 0.000 3.181 417 A HA 0.631 4.952 4.320 0.000 0.000 0.293 417 A C 0.045 177.634 177.584 0.008 0.000 1.346 417 A CA -0.583 51.458 52.037 0.007 0.000 1.018 417 A CB -0.271 18.733 19.000 0.007 0.000 1.093 417 A HN 0.523 nan 8.150 nan 0.000 0.629 418 L N 0.522 121.749 121.223 0.007 0.000 2.322 418 L HA 0.361 4.701 4.340 0.000 0.000 0.279 418 L C -0.218 176.669 176.870 0.028 0.000 1.036 418 L CA -0.935 53.909 54.840 0.006 0.000 0.807 418 L CB 1.551 43.604 42.059 -0.010 0.000 1.226 418 L HN 0.381 nan 8.230 nan 0.000 0.433 419 E N 0.507 120.731 120.200 0.039 0.000 2.413 419 E HA -0.036 4.314 4.350 0.000 0.000 0.263 419 E C -0.431 176.226 176.600 0.096 0.000 1.015 419 E CA 0.124 56.571 56.400 0.077 0.000 0.916 419 E CB 0.141 29.888 29.700 0.079 0.000 0.947 419 E HN 0.322 nan 8.360 nan 0.000 0.440 420 H N 2.578 121.674 119.070 0.044 0.000 3.082 420 H HA 0.062 4.618 4.556 0.000 0.000 0.275 420 H C -0.176 175.193 175.328 0.069 0.000 1.032 420 H CA -0.657 55.413 56.048 0.036 0.000 1.477 420 H CB 0.285 30.065 29.762 0.030 0.000 1.520 420 H HN 0.399 nan 8.280 nan 0.000 0.521 421 R N 3.150 123.477 120.500 -0.289 0.000 2.543 421 R HA 0.372 4.713 4.340 0.000 0.000 0.277 421 R C -0.785 175.420 176.300 -0.159 0.000 1.074 421 R CA -0.419 55.598 56.100 -0.139 0.000 1.076 421 R CB 0.791 31.028 30.300 -0.106 0.000 0.993 421 R HN 0.498 nan 8.270 nan 0.000 0.459 422 T N 1.034 115.658 114.554 0.117 0.000 2.916 422 T HA 0.195 4.545 4.350 0.000 0.000 0.305 422 T C -1.440 173.377 174.700 0.195 0.000 1.119 422 T CA -0.679 61.524 62.100 0.173 0.000 1.008 422 T CB 1.154 70.221 68.868 0.331 0.000 1.129 422 T HN 0.671 nan 8.240 nan 0.000 0.480 423 H N 1.855 120.881 119.070 -0.073 0.000 2.525 423 H HA 0.606 5.162 4.556 0.000 0.000 0.339 423 H C -1.390 173.757 175.328 -0.302 0.000 1.109 423 H CA -0.253 55.759 56.048 -0.060 0.000 1.352 423 H CB 0.512 30.243 29.762 -0.051 0.000 1.461 423 H HN 0.415 nan 8.280 nan 0.000 0.533 424 F N 0.925 120.656 119.950 -0.364 0.000 2.619 424 F HA 0.270 4.798 4.527 0.000 0.000 0.308 424 F C -0.729 174.817 175.800 -0.424 0.000 1.097 424 F CA -0.550 57.243 58.000 -0.344 0.000 0.953 424 F CB 2.459 41.390 39.000 -0.114 0.000 1.287 424 F HN 0.568 nan 8.300 nan 0.000 0.446 425 S N 1.076 116.706 115.700 -0.117 0.000 2.584 425 S HA 0.883 5.353 4.470 0.000 0.000 0.280 425 S C -0.921 173.689 174.600 0.017 0.000 1.162 425 S CA -0.322 57.852 58.200 -0.045 0.000 0.951 425 S CB 1.389 64.542 63.200 -0.079 0.000 1.108 425 S HN 1.487 nan 8.310 nan 0.000 0.464 426 G N 1.463 110.304 108.800 0.069 0.000 2.322 426 G HA2 0.477 4.437 3.960 0.000 0.000 0.295 426 G HA3 0.477 4.437 3.960 0.000 0.000 0.295 426 G C -2.234 172.757 174.900 0.151 0.000 1.369 426 G CA -0.813 44.345 45.100 0.097 0.000 0.821 426 G HN 0.621 nan 8.290 nan 0.000 0.536 427 D N -0.387 120.146 120.400 0.222 0.000 2.339 427 D HA 0.392 5.032 4.640 0.000 0.000 0.245 427 D C 0.254 176.686 176.300 0.220 0.000 1.115 427 D CA 0.007 54.119 54.000 0.187 0.000 0.917 427 D CB 2.085 42.984 40.800 0.164 0.000 1.192 427 D HN 0.150 nan 8.370 nan 0.000 0.428 428 V N 2.712 122.678 119.914 0.087 0.000 2.368 428 V HA 0.249 4.370 4.120 0.000 0.000 0.266 428 V C 0.387 176.422 176.094 -0.098 0.000 1.045 428 V CA 0.196 62.518 62.300 0.037 0.000 0.899 428 V CB 0.080 31.911 31.823 0.013 0.000 1.006 428 V HN 0.579 nan 8.190 nan 0.000 0.470 429 Q N 4.101 123.744 119.800 -0.261 0.000 2.907 429 Q HA 0.503 4.844 4.340 0.000 0.000 0.310 429 Q C -1.130 174.494 176.000 -0.627 0.000 0.861 429 Q CA -1.209 54.319 55.803 -0.459 0.000 0.769 429 Q CB 1.479 29.896 28.738 -0.535 0.000 1.465 429 Q HN 0.448 nan 8.270 nan 0.000 0.449 430 R N 0.984 121.212 120.500 -0.453 0.000 2.608 430 R HA 0.314 4.654 4.340 0.000 0.000 0.277 430 R C -1.006 175.120 176.300 -0.290 0.000 1.341 430 R CA -0.148 55.785 56.100 -0.279 0.000 1.199 430 R CB -0.226 29.994 30.300 -0.135 0.000 1.156 430 R HN 0.256 nan 8.270 nan 0.000 0.558 431 F N 1.105 121.065 119.950 0.017 0.000 2.495 431 F HA 0.060 4.587 4.527 0.000 0.000 0.365 431 F C 1.283 177.100 175.800 0.029 0.000 1.090 431 F CA -0.468 57.547 58.000 0.025 0.000 1.235 431 F CB 0.249 39.268 39.000 0.031 0.000 1.119 431 F HN 0.297 nan 8.300 nan 0.000 0.562 432 N N 1.291 120.107 118.700 0.194 0.000 2.470 432 N HA 0.051 4.791 4.740 0.000 0.000 0.268 432 N C 0.158 175.744 175.510 0.125 0.000 1.136 432 N CA 0.064 53.188 53.050 0.123 0.000 0.961 432 N CB 0.944 39.482 38.487 0.085 0.000 1.067 432 N HN 0.630 nan 8.380 nan 0.000 0.468 433 S N 1.467 117.230 115.700 0.105 0.000 2.664 433 S HA 0.310 4.780 4.470 0.000 0.000 0.245 433 S C 1.223 175.865 174.600 0.070 0.000 1.019 433 S CA -0.180 58.077 58.200 0.095 0.000 0.996 433 S CB 0.435 63.698 63.200 0.105 0.000 0.878 433 S HN 0.495 nan 8.310 nan 0.000 0.493 434 A N 3.924 126.777 122.820 0.056 0.000 1.840 434 A HA -0.041 4.280 4.320 0.000 0.000 0.214 434 A C 1.938 179.537 177.584 0.025 0.000 1.198 434 A CA 1.174 53.231 52.037 0.033 0.000 0.608 434 A CB -0.708 18.304 19.000 0.021 0.000 0.839 434 A HN 0.648 nan 8.150 nan 0.000 0.443 435 N N 1.111 119.829 118.700 0.031 0.000 2.609 435 N HA -0.072 4.669 4.740 0.000 0.000 0.190 435 N C -0.861 174.673 175.510 0.039 0.000 1.157 435 N CA 0.608 53.674 53.050 0.027 0.000 0.918 435 N CB -0.389 38.116 38.487 0.029 0.000 0.978 435 N HN 0.332 nan 8.380 nan 0.000 0.448 436 D N 2.435 122.864 120.400 0.049 0.000 2.540 436 D HA 0.000 4.640 4.640 0.000 0.000 0.237 436 D C -0.231 176.103 176.300 0.056 0.000 1.181 436 D CA 0.309 54.350 54.000 0.069 0.000 1.119 436 D CB -0.655 40.193 40.800 0.079 0.000 1.119 436 D HN 0.083 nan 8.370 nan 0.000 0.498 437 D N 1.917 122.358 120.400 0.067 0.000 4.755 437 D HA -0.225 4.415 4.640 0.000 0.000 0.197 437 D C -0.244 176.037 176.300 -0.032 0.000 1.031 437 D CA 0.494 54.525 54.000 0.051 0.000 1.058 437 D CB -0.005 40.892 40.800 0.162 0.000 0.992 437 D HN 0.240 nan 8.370 nan 0.000 0.549 438 N N 2.552 121.228 118.700 -0.039 0.000 2.204 438 N HA 0.111 4.852 4.740 0.000 0.000 0.219 438 N C 1.115 176.573 175.510 -0.087 0.000 1.151 438 N CA 0.649 53.657 53.050 -0.070 0.000 0.867 438 N CB 0.848 39.298 38.487 -0.062 0.000 1.043 438 N HN 0.401 nan 8.380 nan 0.000 0.516 439 V N -5.155 114.716 119.914 -0.072 0.000 3.368 439 V HA 0.195 4.315 4.120 0.000 0.000 0.255 439 V C 1.729 177.798 176.094 -0.041 0.000 1.466 439 V CA 0.243 62.511 62.300 -0.054 0.000 1.095 439 V CB -0.015 31.794 31.823 -0.024 0.000 0.899 439 V HN -0.110 nan 8.190 nan 0.000 0.440 440 T N 1.080 115.621 114.554 -0.022 0.000 2.544 440 T HA -0.280 4.070 4.350 0.000 0.000 0.264 440 T C 1.904 176.591 174.700 -0.022 0.000 1.096 440 T CA 2.922 65.042 62.100 0.034 0.000 1.181 440 T CB -0.461 68.511 68.868 0.173 0.000 0.864 440 T HN 0.593 nan 8.240 nan 0.000 0.415 441 Q N 0.186 119.888 119.800 -0.163 0.000 2.135 441 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 441 Q C 2.622 178.441 176.000 -0.301 0.000 0.981 441 Q CA 1.423 57.087 55.803 -0.232 0.000 0.856 441 Q CB -0.537 27.972 28.738 -0.382 0.000 0.902 441 Q HN 0.435 nan 8.270 nan 0.000 0.425 442 V N 0.938 120.614 119.914 -0.396 0.000 2.295 442 V HA -0.313 3.808 4.120 0.000 0.000 0.246 442 V C 2.381 178.572 176.094 0.160 0.000 1.049 442 V CA 2.234 64.448 62.300 -0.143 0.000 1.024 442 V CB -0.856 30.942 31.823 -0.041 0.000 0.648 442 V HN 0.372 nan 8.190 nan 0.000 0.447 443 R N 0.383 120.956 120.500 0.122 0.000 2.103 443 R HA -0.220 4.120 4.340 0.000 0.000 0.242 443 R C 2.264 178.681 176.300 0.195 0.000 1.142 443 R CA 2.416 58.627 56.100 0.185 0.000 0.960 443 R CB -0.738 29.646 30.300 0.139 0.000 0.858 443 R HN 0.548 nan 8.270 nan 0.000 0.439 444 T N 0.615 115.257 114.554 0.147 0.000 2.746 444 T HA -0.157 4.193 4.350 0.000 0.000 0.267 444 T C 1.304 176.101 174.700 0.161 0.000 1.039 444 T CA 1.472 63.654 62.100 0.136 0.000 1.142 444 T CB -0.405 68.538 68.868 0.124 0.000 0.866 444 T HN 0.302 nan 8.240 nan 0.000 0.444 445 F N 0.968 120.956 119.950 0.064 0.000 2.102 445 F HA -0.125 4.402 4.527 0.000 0.000 0.298 445 F C 2.150 177.971 175.800 0.035 0.000 1.105 445 F CA 0.919 58.957 58.000 0.063 0.000 1.239 445 F CB -0.696 38.383 39.000 0.132 0.000 0.991 445 F HN 0.194 nan 8.300 nan 0.000 0.474 446 Y N 0.444 120.705 120.300 -0.066 0.000 2.181 446 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 446 Y C 1.902 177.614 175.900 -0.314 0.000 1.146 446 Y CA 2.268 60.201 58.100 -0.278 0.000 1.164 446 Y CB -0.333 38.018 38.460 -0.183 0.000 0.982 446 Y HN 0.119 nan 8.280 nan 0.000 0.515 447 L N -0.834 120.366 121.223 -0.039 0.000 2.168 447 L HA -0.004 4.336 4.340 0.000 0.000 0.203 447 L C 2.295 179.067 176.870 -0.162 0.000 1.078 447 L CA 1.159 55.928 54.840 -0.119 0.000 0.780 447 L CB -0.327 41.746 42.059 0.024 0.000 0.939 447 L HN -0.071 nan 8.230 nan 0.000 0.451 448 K N -0.431 119.904 120.400 -0.109 0.000 2.190 448 K HA 0.053 4.373 4.320 0.000 0.000 0.202 448 K C 1.880 178.392 176.600 -0.148 0.000 1.045 448 K CA 0.384 56.612 56.287 -0.099 0.000 0.976 448 K CB 0.320 32.803 32.500 -0.028 0.000 0.849 448 K HN -0.059 nan 8.250 nan 0.000 0.468 449 V N 1.799 121.604 119.914 -0.182 0.000 2.759 449 V HA -0.070 4.050 4.120 0.000 0.000 0.256 449 V C 1.089 176.953 176.094 -0.385 0.000 1.080 449 V CA 1.083 63.247 62.300 -0.227 0.000 1.101 449 V CB -0.481 31.265 31.823 -0.129 0.000 0.698 449 V HN 0.154 nan 8.190 nan 0.000 0.477 450 L N 0.618 121.536 121.223 -0.508 0.000 2.313 450 L HA 0.508 4.848 4.340 0.000 0.000 0.268 450 L C -0.250 176.399 176.870 -0.368 0.000 1.010 450 L CA -0.672 53.870 54.840 -0.496 0.000 0.814 450 L CB 1.702 43.350 42.059 -0.686 0.000 1.304 450 L HN 0.337 nan 8.230 nan 0.000 0.441 451 N N -1.542 116.973 118.700 -0.309 0.000 2.545 451 N HA 0.193 4.933 4.740 0.000 0.000 0.289 451 N C 0.276 175.631 175.510 -0.257 0.000 1.279 451 N CA -0.727 52.177 53.050 -0.243 0.000 0.824 451 N CB 0.729 39.114 38.487 -0.170 0.000 1.395 451 N HN 0.341 nan 8.380 nan 0.000 0.526 452 E N 0.302 120.378 120.200 -0.207 0.000 2.097 452 E HA -0.244 4.107 4.350 0.000 0.000 0.196 452 E C 1.043 177.543 176.600 -0.166 0.000 1.000 452 E CA 1.396 57.681 56.400 -0.191 0.000 0.804 452 E CB -0.176 29.443 29.700 -0.136 0.000 0.740 452 E HN 0.786 nan 8.360 nan 0.000 0.454 453 E N 0.489 120.607 120.200 -0.137 0.000 2.033 453 E HA -0.233 4.117 4.350 0.000 0.000 0.199 453 E C 2.200 178.726 176.600 -0.124 0.000 1.011 453 E CA 1.911 58.246 56.400 -0.109 0.000 0.815 453 E CB -0.013 29.632 29.700 -0.091 0.000 0.755 453 E HN 0.289 nan 8.360 nan 0.000 0.451 454 Q N -0.163 119.544 119.800 -0.156 0.000 2.061 454 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 454 Q C 2.357 178.236 176.000 -0.202 0.000 0.984 454 Q CA 1.535 57.237 55.803 -0.168 0.000 0.846 454 Q CB -0.225 28.385 28.738 -0.214 0.000 0.902 454 Q HN 0.148 nan 8.270 nan 0.000 0.421 455 R N 0.719 121.037 120.500 -0.304 0.000 2.117 455 R HA -0.131 4.209 4.340 0.000 0.000 0.243 455 R C 2.307 178.488 176.300 -0.199 0.000 1.143 455 R CA 1.188 57.064 56.100 -0.374 0.000 0.968 455 R CB -0.108 29.864 30.300 -0.546 0.000 0.863 455 R HN 0.119 nan 8.270 nan 0.000 0.444 456 K N 0.545 120.858 120.400 -0.145 0.000 2.057 456 K HA -0.147 4.173 4.320 0.000 0.000 0.207 456 K C 2.032 178.613 176.600 -0.032 0.000 1.049 456 K CA 1.332 57.574 56.287 -0.075 0.000 0.931 456 K CB 0.071 32.531 32.500 -0.066 0.000 0.714 456 K HN 0.161 nan 8.250 nan 0.000 0.440 457 R N 0.394 120.875 120.500 -0.031 0.000 2.062 457 R HA -0.120 4.220 4.340 0.000 0.000 0.229 457 R C 2.434 178.768 176.300 0.057 0.000 1.128 457 R CA 1.011 57.121 56.100 0.017 0.000 0.960 457 R CB -0.551 29.755 30.300 0.010 0.000 0.855 457 R HN 0.131 nan 8.270 nan 0.000 0.432 458 L N 1.092 122.338 121.223 0.039 0.000 1.997 458 L HA -0.275 4.065 4.340 0.000 0.000 0.216 458 L C 2.135 179.061 176.870 0.093 0.000 1.074 458 L CA 1.865 56.769 54.840 0.106 0.000 0.763 458 L CB -0.738 41.352 42.059 0.051 0.000 0.890 458 L HN 0.208 nan 8.230 nan 0.000 0.434 459 C N -0.554 118.761 119.300 0.025 0.000 2.432 459 C HA -0.098 4.363 4.460 0.000 0.000 0.280 459 C C 2.575 177.578 174.990 0.022 0.000 1.353 459 C CA 0.803 59.820 59.018 -0.002 0.000 1.766 459 C CB -1.104 26.638 27.740 0.004 0.000 1.924 459 C HN 0.631 nan 8.230 nan 0.000 0.509 460 E N 1.140 121.379 120.200 0.065 0.000 2.047 460 E HA -0.142 4.208 4.350 0.000 0.000 0.191 460 E C 1.935 178.619 176.600 0.140 0.000 0.987 460 E CA 1.015 57.482 56.400 0.111 0.000 0.799 460 E CB -0.031 29.730 29.700 0.102 0.000 0.752 460 E HN 0.567 nan 8.360 nan 0.000 0.449 461 N N 0.507 119.321 118.700 0.189 0.000 2.084 461 N HA -0.157 4.583 4.740 0.000 0.000 0.190 461 N C 1.918 177.627 175.510 0.331 0.000 1.030 461 N CA 0.985 54.244 53.050 0.349 0.000 0.849 461 N CB -0.236 38.556 38.487 0.509 0.000 1.012 461 N HN 0.182 nan 8.380 nan 0.000 0.423 462 I N 1.235 121.807 120.570 0.004 0.000 2.113 462 I HA -0.243 3.927 4.170 0.000 0.000 0.238 462 I C 2.303 178.277 176.117 -0.238 0.000 1.070 462 I CA 1.183 62.224 61.300 -0.431 0.000 1.332 462 I CB -0.358 37.364 38.000 -0.463 0.000 1.044 462 I HN 0.060 nan 8.210 nan 0.000 0.402 463 A N 0.698 123.413 122.820 -0.176 0.000 1.986 463 A HA -0.205 4.115 4.320 0.000 0.000 0.220 463 A C 2.361 179.737 177.584 -0.347 0.000 1.171 463 A CA 2.051 53.971 52.037 -0.195 0.000 0.640 463 A CB -1.514 17.491 19.000 0.010 0.000 0.811 463 A HN 0.538 nan 8.150 nan 0.000 0.451 464 G N -2.090 106.609 108.800 -0.170 0.000 2.422 464 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 464 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 464 G C 1.559 176.421 174.900 -0.063 0.000 1.140 464 G CA 1.174 46.145 45.100 -0.214 0.000 0.775 464 G HN 0.787 nan 8.290 nan 0.000 0.545 465 H N -0.679 118.405 119.070 0.024 0.000 2.388 465 H HA 0.098 4.654 4.556 0.000 0.000 0.304 465 H C 2.417 177.800 175.328 0.092 0.000 1.049 465 H CA 0.572 56.752 56.048 0.221 0.000 1.371 465 H CB 0.178 30.329 29.762 0.648 0.000 1.436 465 H HN 0.200 nan 8.280 nan 0.000 0.544 466 L N 2.890 123.899 121.223 -0.358 0.000 2.187 466 L HA -0.181 4.160 4.340 0.000 0.000 0.213 466 L C 2.527 179.056 176.870 -0.569 0.000 1.100 466 L CA 1.762 56.021 54.840 -0.968 0.000 0.765 466 L CB -0.761 40.572 42.059 -1.209 0.000 0.904 466 L HN 0.303 nan 8.230 nan 0.000 0.437 467 K N -1.179 118.968 120.400 -0.421 0.000 2.218 467 K HA -0.244 4.076 4.320 0.000 0.000 0.205 467 K C 1.273 177.749 176.600 -0.207 0.000 1.046 467 K CA 1.957 58.052 56.287 -0.320 0.000 0.933 467 K CB -0.606 31.607 32.500 -0.480 0.000 0.728 467 K HN 0.420 nan 8.250 nan 0.000 0.454 468 D N 1.188 121.476 120.400 -0.187 0.000 2.277 468 D HA 0.043 4.683 4.640 0.000 0.000 0.208 468 D C 0.658 176.902 176.300 -0.094 0.000 0.962 468 D CA 0.680 54.621 54.000 -0.097 0.000 0.865 468 D CB 0.086 40.863 40.800 -0.039 0.000 0.939 468 D HN 0.415 nan 8.370 nan 0.000 0.510 469 A N 0.906 123.634 122.820 -0.154 0.000 2.425 469 A HA 0.070 4.390 4.320 0.000 0.000 0.242 469 A C 0.615 178.107 177.584 -0.154 0.000 1.077 469 A CA -0.195 51.766 52.037 -0.127 0.000 0.781 469 A CB 0.343 19.248 19.000 -0.159 0.000 1.020 469 A HN 0.054 nan 8.150 nan 0.000 0.494 470 Q N -0.010 119.694 119.800 -0.160 0.000 2.414 470 Q HA 0.036 4.376 4.340 0.000 0.000 0.288 470 Q C 1.097 176.988 176.000 -0.182 0.000 1.086 470 Q CA -0.030 55.693 55.803 -0.134 0.000 0.943 470 Q CB 0.358 29.033 28.738 -0.105 0.000 1.282 470 Q HN 0.750 nan 8.270 nan 0.000 0.438 471 L N 2.174 123.365 121.223 -0.053 0.000 1.990 471 L HA -0.284 4.057 4.340 0.000 0.000 0.213 471 L C 2.139 178.998 176.870 -0.019 0.000 1.072 471 L CA 1.794 56.619 54.840 -0.026 0.000 0.755 471 L CB -0.424 41.659 42.059 0.041 0.000 0.889 471 L HN 0.833 nan 8.230 nan 0.000 0.432 472 F N -0.566 119.379 119.950 -0.008 0.000 2.250 472 F HA -0.218 4.309 4.527 0.000 0.000 0.301 472 F C 2.002 177.800 175.800 -0.004 0.000 1.077 472 F CA 1.380 59.377 58.000 -0.005 0.000 1.348 472 F CB -0.803 38.197 39.000 0.001 0.000 1.040 472 F HN -0.012 nan 8.300 nan 0.000 0.509 473 I N 0.759 120.817 120.570 -0.854 0.000 2.286 473 I HA -0.222 3.948 4.170 0.000 0.000 0.245 473 I C 2.506 178.460 176.117 -0.273 0.000 1.104 473 I CA 1.164 62.072 61.300 -0.653 0.000 1.397 473 I CB -0.604 36.996 38.000 -0.667 0.000 1.072 473 I HN 0.279 nan 8.210 nan 0.000 0.417 474 Q N 0.950 120.600 119.800 -0.249 0.000 2.084 474 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 474 Q C 2.077 178.007 176.000 -0.116 0.000 0.978 474 Q CA 1.352 57.032 55.803 -0.205 0.000 0.844 474 Q CB -0.325 28.303 28.738 -0.185 0.000 0.898 474 Q HN 0.375 nan 8.270 nan 0.000 0.426 475 K N 1.428 121.789 120.400 -0.065 0.000 1.991 475 K HA -0.177 4.143 4.320 0.000 0.000 0.212 475 K C 2.013 178.602 176.600 -0.017 0.000 1.049 475 K CA 1.533 57.811 56.287 -0.015 0.000 0.932 475 K CB -0.124 32.397 32.500 0.035 0.000 0.717 475 K HN -0.016 nan 8.250 nan 0.000 0.441 476 K N 0.059 120.456 120.400 -0.005 0.000 2.015 476 K HA -0.226 4.094 4.320 0.000 0.000 0.216 476 K C 2.045 178.610 176.600 -0.058 0.000 1.052 476 K CA 1.949 58.233 56.287 -0.005 0.000 0.937 476 K CB -0.404 32.113 32.500 0.029 0.000 0.719 476 K HN 0.258 nan 8.250 nan 0.000 0.446 477 A N 0.066 122.840 122.820 -0.077 0.000 1.877 477 A HA -0.142 4.179 4.320 0.000 0.000 0.216 477 A C 2.324 179.816 177.584 -0.154 0.000 1.186 477 A CA 1.823 53.774 52.037 -0.144 0.000 0.620 477 A CB -0.818 18.131 19.000 -0.085 0.000 0.822 477 A HN 0.144 nan 8.150 nan 0.000 0.443 478 V N 0.812 120.713 119.914 -0.021 0.000 2.282 478 V HA -0.346 3.774 4.120 0.000 0.000 0.249 478 V C 2.631 178.732 176.094 0.012 0.000 1.057 478 V CA 2.692 65.038 62.300 0.077 0.000 1.032 478 V CB -0.766 31.070 31.823 0.023 0.000 0.645 478 V HN 0.831 nan 8.190 nan 0.000 0.447 479 K N 0.670 121.048 120.400 -0.038 0.000 2.113 479 K HA -0.241 4.080 4.320 0.000 0.000 0.208 479 K C 1.844 178.385 176.600 -0.098 0.000 1.047 479 K CA 2.198 58.455 56.287 -0.049 0.000 0.928 479 K CB -0.403 32.072 32.500 -0.041 0.000 0.716 479 K HN 0.439 nan 8.250 nan 0.000 0.446 480 N N -0.323 118.263 118.700 -0.190 0.000 2.142 480 N HA -0.097 4.643 4.740 0.000 0.000 0.186 480 N C 1.528 176.835 175.510 -0.338 0.000 1.023 480 N CA 1.244 54.119 53.050 -0.291 0.000 0.852 480 N CB -0.246 37.987 38.487 -0.423 0.000 0.998 480 N HN 0.186 nan 8.380 nan 0.000 0.424 481 F N 1.602 121.386 119.950 -0.277 0.000 2.171 481 F HA -0.043 4.484 4.527 0.000 0.000 0.300 481 F C 2.588 178.205 175.800 -0.306 0.000 1.090 481 F CA 0.600 58.299 58.000 -0.503 0.000 1.293 481 F CB -0.691 37.898 39.000 -0.685 0.000 1.013 481 F HN -0.049 nan 8.300 nan 0.000 0.486 482 S N 0.085 115.785 115.700 -0.001 0.000 2.353 482 S HA -0.233 4.238 4.470 0.000 0.000 0.222 482 S C 1.564 176.146 174.600 -0.031 0.000 1.035 482 S CA 1.711 59.910 58.200 -0.001 0.000 1.025 482 S CB -0.604 62.590 63.200 -0.010 0.000 0.902 482 S HN 0.346 nan 8.310 nan 0.000 0.440 483 D N 0.829 121.195 120.400 -0.055 0.000 2.239 483 D HA -0.102 4.538 4.640 0.000 0.000 0.202 483 D C 1.747 178.026 176.300 -0.035 0.000 0.993 483 D CA 0.765 54.732 54.000 -0.054 0.000 0.874 483 D CB -0.337 40.421 40.800 -0.070 0.000 0.922 483 D HN 0.231 nan 8.370 nan 0.000 0.464 484 V N -1.204 118.699 119.914 -0.018 0.000 2.273 484 V HA -0.043 4.077 4.120 0.000 0.000 0.242 484 V C 0.694 176.841 176.094 0.088 0.000 1.035 484 V CA 1.138 63.468 62.300 0.050 0.000 1.013 484 V CB -0.247 31.648 31.823 0.121 0.000 0.652 484 V HN 0.285 nan 8.190 nan 0.000 0.452 485 H N -1.607 117.446 119.070 -0.029 0.000 3.026 485 H HA 0.306 4.863 4.556 0.000 0.000 0.352 485 H C -2.353 172.954 175.328 -0.035 0.000 1.090 485 H CA -1.225 54.787 56.048 -0.061 0.000 1.268 485 H CB 2.475 32.122 29.762 -0.193 0.000 1.816 485 H HN -0.134 nan 8.280 nan 0.000 0.518 486 P HA -0.246 nan 4.420 nan 0.000 0.216 486 P C 1.241 178.636 177.300 0.157 0.000 1.157 486 P CA 1.785 64.876 63.100 -0.014 0.000 0.880 486 P CB 0.332 31.970 31.700 -0.103 0.000 0.791 487 E N -1.796 118.654 120.200 0.418 0.000 2.058 487 E HA -0.267 4.083 4.350 0.000 0.000 0.194 487 E C 1.975 178.700 176.600 0.208 0.000 0.997 487 E CA 0.937 57.515 56.400 0.297 0.000 0.801 487 E CB -0.685 29.191 29.700 0.294 0.000 0.746 487 E HN 0.077 nan 8.360 nan 0.000 0.450 488 Y N 0.823 121.069 120.300 -0.090 0.000 2.102 488 Y HA -0.186 4.365 4.550 0.000 0.000 0.280 488 Y C 2.245 178.091 175.900 -0.091 0.000 1.178 488 Y CA 1.850 59.800 58.100 -0.250 0.000 1.146 488 Y CB -1.015 37.128 38.460 -0.528 0.000 0.968 488 Y HN 0.180 nan 8.280 nan 0.000 0.504 489 G N -1.315 107.579 108.800 0.157 0.000 2.404 489 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 489 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 489 G C 1.838 176.777 174.900 0.066 0.000 1.174 489 G CA 1.396 46.550 45.100 0.089 0.000 0.780 489 G HN 0.495 nan 8.290 nan 0.000 0.537 490 S N 1.344 117.089 115.700 0.075 0.000 2.353 490 S HA -0.177 4.294 4.470 0.000 0.000 0.222 490 S C 2.237 176.867 174.600 0.049 0.000 1.035 490 S CA 1.305 59.538 58.200 0.055 0.000 1.025 490 S CB -0.451 62.785 63.200 0.059 0.000 0.902 490 S HN 0.499 nan 8.310 nan 0.000 0.440 491 R N 1.088 121.629 120.500 0.068 0.000 2.122 491 R HA -0.109 4.231 4.340 0.000 0.000 0.236 491 R C 2.318 178.636 176.300 0.029 0.000 1.129 491 R CA 1.861 57.992 56.100 0.052 0.000 0.925 491 R CB -1.011 29.333 30.300 0.073 0.000 0.850 491 R HN 0.338 nan 8.270 nan 0.000 0.431 492 I N 1.066 121.641 120.570 0.008 0.000 2.091 492 I HA -0.329 3.841 4.170 0.000 0.000 0.239 492 I C 2.819 178.930 176.117 -0.011 0.000 1.061 492 I CA 1.631 62.905 61.300 -0.044 0.000 1.317 492 I CB -0.427 37.480 38.000 -0.155 0.000 1.031 492 I HN 0.146 nan 8.210 nan 0.000 0.401 493 Q N 0.794 120.593 119.800 -0.003 0.000 2.133 493 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 493 Q C 2.115 178.125 176.000 0.017 0.000 0.991 493 Q CA 2.527 58.333 55.803 0.005 0.000 0.867 493 Q CB -0.586 28.159 28.738 0.012 0.000 0.911 493 Q HN 0.547 nan 8.270 nan 0.000 0.417 494 A N 0.220 123.052 122.820 0.019 0.000 1.842 494 A HA -0.209 4.111 4.320 0.000 0.000 0.217 494 A C 1.934 179.530 177.584 0.021 0.000 1.206 494 A CA 1.805 53.850 52.037 0.014 0.000 0.630 494 A CB -1.095 17.911 19.000 0.011 0.000 0.839 494 A HN 0.452 nan 8.150 nan 0.000 0.447 495 L N -1.058 120.192 121.223 0.045 0.000 2.021 495 L HA -0.226 4.115 4.340 0.000 0.000 0.215 495 L C 2.587 179.590 176.870 0.222 0.000 1.074 495 L CA 1.679 56.580 54.840 0.102 0.000 0.760 495 L CB -1.798 40.386 42.059 0.210 0.000 0.889 495 L HN 0.328 nan 8.230 nan 0.000 0.433 496 L N -0.050 121.282 121.223 0.180 0.000 1.956 496 L HA -0.253 4.087 4.340 0.000 0.000 0.216 496 L C 2.402 179.346 176.870 0.123 0.000 1.073 496 L CA 1.812 56.750 54.840 0.162 0.000 0.762 496 L CB -1.080 40.994 42.059 0.025 0.000 0.889 496 L HN 0.270 nan 8.230 nan 0.000 0.433 497 D N -0.495 119.935 120.400 0.051 0.000 2.191 497 D HA -0.254 4.386 4.640 0.000 0.000 0.190 497 D C 2.196 178.500 176.300 0.007 0.000 1.007 497 D CA 1.400 55.413 54.000 0.022 0.000 0.865 497 D CB -0.117 40.687 40.800 0.006 0.000 0.929 497 D HN 0.298 nan 8.370 nan 0.000 0.447 498 K N -0.477 119.905 120.400 -0.031 0.000 1.965 498 K HA -0.184 4.136 4.320 0.000 0.000 0.218 498 K C 2.317 178.847 176.600 -0.116 0.000 1.048 498 K CA 1.279 57.492 56.287 -0.124 0.000 0.960 498 K CB -0.539 31.806 32.500 -0.259 0.000 0.732 498 K HN 0.170 nan 8.250 nan 0.000 0.444 499 Y N 1.518 121.809 120.300 -0.015 0.000 2.172 499 Y HA -0.257 4.294 4.550 0.000 0.000 0.280 499 Y C 1.526 177.418 175.900 -0.012 0.000 1.209 499 Y CA 1.387 59.479 58.100 -0.013 0.000 1.171 499 Y CB -0.520 37.928 38.460 -0.020 0.000 0.965 499 Y HN 0.242 nan 8.280 nan 0.000 0.520 500 N N 1.520 120.291 118.700 0.118 0.000 2.482 500 N HA 0.022 4.762 4.740 0.000 0.000 0.220 500 N C -0.090 175.439 175.510 0.030 0.000 1.255 500 N CA 0.549 53.637 53.050 0.063 0.000 0.850 500 N CB -0.341 38.173 38.487 0.044 0.000 1.127 500 N HN 0.344 nan 8.380 nan 0.000 0.475 501 E N 0.000 120.211 120.200 0.018 0.000 2.725 501 E HA 0.000 4.350 4.350 0.000 0.000 0.291 501 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 501 E CB 0.000 29.704 29.700 0.007 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440