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 1tgu_1_C 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 0.000 175.535 175.510 0.042 0.000 1.280 3 N CA 0.000 53.078 53.050 0.047 0.000 0.885 3 N CB 0.000 38.520 38.487 0.055 0.000 1.341 4 R N 0.727 121.256 120.500 0.048 0.000 2.781 4 R HA 0.401 4.741 4.340 -0.001 0.000 0.269 4 R C -1.678 174.655 176.300 0.055 0.000 1.025 4 R CA -0.894 55.230 56.100 0.041 0.000 0.914 4 R CB 0.634 30.948 30.300 0.023 0.000 1.236 4 R HN 0.300 nan 8.270 nan 0.000 0.465 5 D N 0.755 121.188 120.400 0.056 0.000 2.474 5 D HA -0.062 4.577 4.640 -0.001 0.000 0.232 5 D C -1.643 174.716 176.300 0.099 0.000 1.177 5 D CA -0.798 53.251 54.000 0.081 0.000 0.876 5 D CB 0.427 41.274 40.800 0.078 0.000 1.208 5 D HN 0.153 nan 8.370 nan 0.000 0.464 6 P HA -0.150 nan 4.420 nan 0.000 0.215 6 P C 1.423 178.859 177.300 0.227 0.000 1.157 6 P CA 2.448 65.697 63.100 0.248 0.000 0.868 6 P CB -0.100 31.788 31.700 0.313 0.000 0.788 7 A N -0.578 122.381 122.820 0.232 0.000 1.883 7 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 7 A C 2.401 179.926 177.584 -0.097 0.000 1.186 7 A CA 2.368 54.378 52.037 -0.044 0.000 0.624 7 A CB -1.658 17.288 19.000 -0.089 0.000 0.822 7 A HN 0.136 nan 8.150 nan 0.000 0.444 8 S N -0.026 115.650 115.700 -0.040 0.000 2.399 8 S HA -0.098 4.372 4.470 -0.001 0.000 0.231 8 S C 0.708 175.255 174.600 -0.088 0.000 1.022 8 S CA 1.253 59.419 58.200 -0.057 0.000 0.983 8 S CB -0.268 62.917 63.200 -0.024 0.000 0.803 8 S HN 0.579 nan 8.310 nan 0.000 0.480 9 D N 0.957 121.276 120.400 -0.136 0.000 2.460 9 D HA 0.081 4.720 4.640 -0.001 0.000 0.229 9 D C 1.543 177.638 176.300 -0.341 0.000 1.170 9 D CA -0.039 53.788 54.000 -0.289 0.000 0.827 9 D CB -0.052 40.461 40.800 -0.478 0.000 0.973 9 D HN 0.241 nan 8.370 nan 0.000 0.496 10 Q N 0.367 120.087 119.800 -0.134 0.000 2.045 10 Q HA -0.158 4.182 4.340 -0.001 0.000 0.206 10 Q C 1.749 177.792 176.000 0.072 0.000 0.991 10 Q CA 1.277 57.075 55.803 -0.008 0.000 0.851 10 Q CB 0.073 28.781 28.738 -0.049 0.000 0.911 10 Q HN 0.364 nan 8.270 nan 0.000 0.418 11 M N -0.096 119.518 119.600 0.024 0.000 2.156 11 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 11 M C 2.322 178.719 176.300 0.161 0.000 1.067 11 M CA 1.264 56.616 55.300 0.087 0.000 1.131 11 M CB -0.301 32.299 32.600 0.000 0.000 1.368 11 M HN 0.075 nan 8.290 nan 0.000 0.416 12 K N 0.151 120.584 120.400 0.054 0.000 2.089 12 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 12 K C 1.521 178.246 176.600 0.208 0.000 1.048 12 K CA 1.887 58.220 56.287 0.078 0.000 0.926 12 K CB -0.166 32.320 32.500 -0.023 0.000 0.714 12 K HN 0.540 nan 8.250 nan 0.000 0.448 13 H N -2.400 116.761 119.070 0.151 0.000 2.403 13 H HA -0.099 4.456 4.556 -0.001 0.000 0.298 13 H C 1.701 177.120 175.328 0.151 0.000 1.059 13 H CA 0.750 56.878 56.048 0.133 0.000 1.363 13 H CB -0.058 29.786 29.762 0.136 0.000 1.410 13 H HN 0.395 nan 8.280 nan 0.000 0.528 14 W N 2.880 124.278 121.300 0.164 0.000 2.338 14 W HA -0.196 4.464 4.660 -0.001 0.000 0.304 14 W C 2.487 179.050 176.519 0.074 0.000 1.212 14 W CA 1.757 59.163 57.345 0.102 0.000 1.264 14 W CB 0.113 29.616 29.460 0.072 0.000 1.142 14 W HN -0.014 nan 8.180 nan 0.000 0.512 15 K N 0.404 121.034 120.400 0.384 0.000 2.001 15 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 15 K C 1.889 178.509 176.600 0.034 0.000 1.048 15 K CA 1.957 58.380 56.287 0.226 0.000 0.932 15 K CB -0.439 32.214 32.500 0.255 0.000 0.715 15 K HN 0.162 nan 8.250 nan 0.000 0.437 16 E N 0.809 121.055 120.200 0.077 0.000 2.065 16 E HA -0.313 4.037 4.350 -0.001 0.000 0.201 16 E C 2.224 178.799 176.600 -0.042 0.000 1.016 16 E CA 2.183 58.603 56.400 0.033 0.000 0.818 16 E CB -0.215 29.530 29.700 0.074 0.000 0.749 16 E HN 0.576 nan 8.360 nan 0.000 0.453 17 Q N 0.417 120.169 119.800 -0.080 0.000 2.119 17 Q HA -0.100 4.239 4.340 -0.001 0.000 0.201 17 Q C 2.082 177.956 176.000 -0.210 0.000 0.972 17 Q CA 0.934 56.656 55.803 -0.136 0.000 0.847 17 Q CB -0.131 28.520 28.738 -0.145 0.000 0.903 17 Q HN -0.015 nan 8.270 nan 0.000 0.433 18 R N 0.985 121.282 120.500 -0.338 0.000 2.323 18 R HA 0.224 4.563 4.340 -0.001 0.000 0.198 18 R C 0.243 176.418 176.300 -0.208 0.000 0.988 18 R CA 0.538 56.395 56.100 -0.404 0.000 1.041 18 R CB -0.258 29.539 30.300 -0.837 0.000 0.926 18 R HN 0.392 nan 8.270 nan 0.000 0.476 19 A N 0.394 123.138 122.820 -0.127 0.000 2.407 19 A HA 0.302 4.622 4.320 -0.001 0.000 0.257 19 A C 0.778 178.328 177.584 -0.056 0.000 1.131 19 A CA 0.495 52.495 52.037 -0.061 0.000 0.803 19 A CB -0.197 18.782 19.000 -0.034 0.000 1.083 19 A HN 0.462 nan 8.150 nan 0.000 0.512 20 A N -0.840 121.961 122.820 -0.032 0.000 2.511 20 A HA -0.121 4.198 4.320 -0.001 0.000 0.297 20 A C 0.167 177.731 177.584 -0.032 0.000 1.476 20 A CA 1.808 53.829 52.037 -0.026 0.000 0.757 20 A CB -2.073 16.910 19.000 -0.028 0.000 1.072 20 A HN 0.996 nan 8.150 nan 0.000 0.413 21 Q N -1.018 118.765 119.800 -0.029 0.000 2.378 21 Q HA 0.311 4.651 4.340 -0.001 0.000 0.262 21 Q C -0.579 175.416 176.000 -0.009 0.000 0.978 21 Q CA -0.942 54.844 55.803 -0.028 0.000 0.918 21 Q CB 1.431 30.137 28.738 -0.054 0.000 1.415 21 Q HN 0.376 nan 8.270 nan 0.000 0.409 22 K N 3.696 124.095 120.400 -0.001 0.000 2.412 22 K HA 0.241 4.560 4.320 -0.001 0.000 0.281 22 K C -2.180 174.435 176.600 0.024 0.000 1.027 22 K CA -1.092 55.203 56.287 0.012 0.000 0.989 22 K CB 0.497 33.003 32.500 0.010 0.000 0.935 22 K HN 0.445 nan 8.250 nan 0.000 0.475 23 P HA 0.036 nan 4.420 nan 0.000 0.269 23 P C -0.512 176.822 177.300 0.058 0.000 1.215 23 P CA -0.088 63.054 63.100 0.070 0.000 0.780 23 P CB 0.559 32.309 31.700 0.083 0.000 0.898 24 D N 0.287 120.731 120.400 0.074 0.000 2.382 24 D HA 0.070 4.709 4.640 -0.001 0.000 0.240 24 D C 0.113 176.437 176.300 0.041 0.000 1.146 24 D CA -0.029 54.004 54.000 0.054 0.000 0.897 24 D CB 0.785 41.625 40.800 0.067 0.000 1.197 24 D HN 0.043 nan 8.370 nan 0.000 0.432 25 V N 2.542 122.472 119.914 0.027 0.000 2.508 25 V HA -0.043 4.077 4.120 -0.001 0.000 0.281 25 V C 0.499 176.602 176.094 0.015 0.000 1.041 25 V CA -0.621 61.690 62.300 0.019 0.000 1.016 25 V CB 1.019 32.850 31.823 0.013 0.000 0.984 25 V HN 0.314 nan 8.190 nan 0.000 0.478 26 L N 7.370 128.600 121.223 0.011 0.000 2.513 26 L HA 0.372 4.712 4.340 -0.001 0.000 0.272 26 L C 0.527 177.397 176.870 -0.001 0.000 1.187 26 L CA 0.861 55.703 54.840 0.003 0.000 0.895 26 L CB 0.348 42.408 42.059 0.000 0.000 1.147 26 L HN 0.975 nan 8.230 nan 0.000 0.483 27 T N 0.865 115.415 114.554 -0.007 0.000 2.888 27 T HA 0.753 5.102 4.350 -0.001 0.000 0.288 27 T C 0.238 174.928 174.700 -0.017 0.000 1.063 27 T CA -0.129 61.966 62.100 -0.008 0.000 1.010 27 T CB 1.221 70.085 68.868 -0.006 0.000 1.214 27 T HN 0.785 nan 8.240 nan 0.000 0.533 28 T N -1.960 112.585 114.554 -0.014 0.000 2.814 28 T HA 0.508 4.857 4.350 -0.001 0.000 0.284 28 T C 1.813 176.497 174.700 -0.027 0.000 0.998 28 T CA -0.072 62.016 62.100 -0.020 0.000 0.935 28 T CB 0.162 69.024 68.868 -0.010 0.000 1.167 28 T HN 0.940 nan 8.240 nan 0.000 0.545 29 G N -0.366 108.417 108.800 -0.029 0.000 2.432 29 G HA2 0.058 4.017 3.960 -0.001 0.000 0.219 29 G HA3 0.058 4.017 3.960 -0.001 0.000 0.219 29 G C 1.431 176.324 174.900 -0.011 0.000 1.135 29 G CA 0.461 45.545 45.100 -0.027 0.000 0.767 29 G HN 1.029 nan 8.290 nan 0.000 0.550 30 G N -0.682 108.115 108.800 -0.005 0.000 2.920 30 G HA2 0.370 4.330 3.960 -0.001 0.000 0.208 30 G HA3 0.370 4.330 3.960 -0.001 0.000 0.208 30 G C 1.204 176.102 174.900 -0.002 0.000 1.159 30 G CA 0.535 45.634 45.100 -0.001 0.000 0.784 30 G HN 1.432 nan 8.290 nan 0.000 0.535 31 G N -0.411 108.386 108.800 -0.005 0.000 2.157 31 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.239 31 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.239 31 G C 0.043 174.942 174.900 -0.001 0.000 0.982 31 G CA -0.109 44.989 45.100 -0.004 0.000 0.650 31 G HN 0.608 nan 8.290 nan 0.000 0.527 32 N N 2.715 121.414 118.700 -0.001 0.000 2.458 32 N HA 0.450 5.190 4.740 -0.001 0.000 0.270 32 N C -2.478 173.033 175.510 0.002 0.000 1.102 32 N CA -1.314 51.737 53.050 0.002 0.000 0.967 32 N CB 1.344 39.833 38.487 0.003 0.000 1.078 32 N HN 0.127 nan 8.380 nan 0.000 0.471 33 P HA -0.044 nan 4.420 nan 0.000 0.267 33 P C -0.210 177.093 177.300 0.005 0.000 1.209 33 P CA -0.171 62.932 63.100 0.004 0.000 0.763 33 P CB 0.755 32.458 31.700 0.005 0.000 0.816 34 V N 1.960 121.877 119.914 0.004 0.000 2.546 34 V HA 0.541 4.661 4.120 -0.001 0.000 0.284 34 V C 1.362 177.460 176.094 0.007 0.000 1.050 34 V CA 0.530 62.835 62.300 0.007 0.000 0.981 34 V CB 0.798 32.626 31.823 0.007 0.000 0.990 34 V HN 0.633 nan 8.190 nan 0.000 0.474 35 G N 3.429 112.234 108.800 0.008 0.000 2.408 35 G HA2 0.050 4.010 3.960 -0.001 0.000 0.215 35 G HA3 0.050 4.010 3.960 -0.001 0.000 0.215 35 G C 0.284 175.188 174.900 0.006 0.000 1.156 35 G CA 0.920 46.024 45.100 0.007 0.000 0.793 35 G HN 0.911 nan 8.290 nan 0.000 0.535 36 D N -1.433 118.971 120.400 0.007 0.000 2.891 36 D HA 0.222 4.861 4.640 -0.001 0.000 0.224 36 D C -0.430 175.876 176.300 0.010 0.000 1.321 36 D CA -0.577 53.426 54.000 0.006 0.000 0.929 36 D CB 1.563 42.365 40.800 0.003 0.000 1.551 36 D HN -0.032 nan 8.370 nan 0.000 0.574 37 K N 3.550 123.955 120.400 0.007 0.000 2.478 37 K HA 0.279 4.598 4.320 -0.001 0.000 0.205 37 K C 0.634 177.238 176.600 0.007 0.000 1.033 37 K CA -0.085 56.209 56.287 0.012 0.000 1.091 37 K CB 0.442 32.946 32.500 0.006 0.000 0.844 37 K HN 0.438 nan 8.250 nan 0.000 0.507 38 L N 0.041 121.264 121.223 -0.000 0.000 2.672 38 L HA 0.215 4.554 4.340 -0.001 0.000 0.236 38 L C -0.210 176.651 176.870 -0.015 0.000 1.092 38 L CA 0.011 54.846 54.840 -0.008 0.000 0.887 38 L CB 0.383 42.435 42.059 -0.011 0.000 1.168 38 L HN 0.025 nan 8.230 nan 0.000 0.502 39 N N -0.195 118.497 118.700 -0.014 0.000 2.410 39 N HA 0.274 5.014 4.740 -0.001 0.000 0.287 39 N C -0.831 174.661 175.510 -0.031 0.000 1.044 39 N CA -0.210 52.824 53.050 -0.027 0.000 0.881 39 N CB 2.049 40.521 38.487 -0.025 0.000 1.405 39 N HN -0.167 nan 8.380 nan 0.000 0.490 40 S N 0.977 116.639 115.700 -0.063 0.000 2.596 40 S HA 0.147 4.616 4.470 -0.001 0.000 0.260 40 S C 0.314 174.875 174.600 -0.065 0.000 1.336 40 S CA -0.392 57.756 58.200 -0.088 0.000 0.993 40 S CB 0.537 63.611 63.200 -0.211 0.000 0.923 40 S HN 0.404 nan 8.310 nan 0.000 0.567 41 L N 3.036 124.226 121.223 -0.054 0.000 2.261 41 L HA 0.429 4.768 4.340 -0.001 0.000 0.289 41 L C 0.277 177.118 176.870 -0.049 0.000 1.059 41 L CA 0.329 55.148 54.840 -0.034 0.000 0.816 41 L CB -0.027 42.029 42.059 -0.006 0.000 1.191 41 L HN 0.841 nan 8.230 nan 0.000 0.431 42 T N 1.211 115.737 114.554 -0.045 0.000 2.916 42 T HA 0.463 4.812 4.350 -0.001 0.000 0.292 42 T C -0.458 174.223 174.700 -0.031 0.000 1.055 42 T CA -0.792 61.281 62.100 -0.046 0.000 1.009 42 T CB 1.598 70.432 68.868 -0.056 0.000 1.118 42 T HN 0.327 nan 8.240 nan 0.000 0.497 43 V N 2.393 122.291 119.914 -0.027 0.000 2.338 43 V HA 0.600 4.720 4.120 -0.001 0.000 0.255 43 V C 0.649 176.731 176.094 -0.020 0.000 1.082 43 V CA 1.310 63.599 62.300 -0.020 0.000 0.951 43 V CB -0.863 30.950 31.823 -0.016 0.000 1.102 43 V HN 1.782 nan 8.190 nan 0.000 0.489 44 G N 6.947 115.735 108.800 -0.019 0.000 2.721 44 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.686 44 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.686 44 G C -1.796 173.091 174.900 -0.023 0.000 1.236 44 G CA -0.337 44.752 45.100 -0.018 0.000 0.786 44 G HN 0.563 nan 8.290 nan 0.000 0.616 45 P HA -0.076 nan 4.420 nan 0.000 0.217 45 P C 1.547 178.831 177.300 -0.027 0.000 1.148 45 P CA 1.282 64.368 63.100 -0.023 0.000 0.828 45 P CB 0.112 31.801 31.700 -0.019 0.000 0.783 46 R N -1.294 119.191 120.500 -0.025 0.000 2.577 46 R HA 0.355 4.694 4.340 -0.001 0.000 0.344 46 R C 0.856 177.139 176.300 -0.029 0.000 1.037 46 R CA -0.175 55.909 56.100 -0.027 0.000 1.102 46 R CB -0.166 30.121 30.300 -0.022 0.000 1.313 46 R HN 0.082 nan 8.270 nan 0.000 0.561 47 G N 0.621 109.403 108.800 -0.030 0.000 2.547 47 G HA2 0.427 4.386 3.960 -0.001 0.000 0.291 47 G HA3 0.427 4.386 3.960 -0.001 0.000 0.291 47 G C -2.351 172.525 174.900 -0.039 0.000 1.211 47 G CA -1.161 43.921 45.100 -0.030 0.000 0.950 47 G HN -0.038 nan 8.290 nan 0.000 0.504 48 P HA 0.227 nan 4.420 nan 0.000 0.272 48 P C -0.331 176.935 177.300 -0.056 0.000 1.240 48 P CA -0.672 62.401 63.100 -0.045 0.000 0.791 48 P CB 0.670 32.351 31.700 -0.032 0.000 0.978 49 L N 1.656 122.833 121.223 -0.076 0.000 2.349 49 L HA 0.255 4.594 4.340 -0.001 0.000 0.275 49 L C -0.774 176.062 176.870 -0.057 0.000 1.115 49 L CA 0.107 54.887 54.840 -0.100 0.000 0.820 49 L CB -0.181 41.772 42.059 -0.177 0.000 1.135 49 L HN 0.169 nan 8.230 nan 0.000 0.445 50 L N 5.471 126.669 121.223 -0.041 0.000 2.309 50 L HA 0.294 4.633 4.340 -0.001 0.000 0.282 50 L C 1.145 178.030 176.870 0.024 0.000 1.036 50 L CA -0.831 54.005 54.840 -0.007 0.000 0.806 50 L CB 1.602 43.659 42.059 -0.003 0.000 1.220 50 L HN 0.495 nan 8.230 nan 0.000 0.429 51 V N 1.682 121.618 119.914 0.037 0.000 2.568 51 V HA -0.279 3.840 4.120 -0.001 0.000 0.253 51 V C 2.252 178.383 176.094 0.063 0.000 1.072 51 V CA 1.597 63.935 62.300 0.063 0.000 1.084 51 V CB -0.659 31.192 31.823 0.047 0.000 0.676 51 V HN 0.883 nan 8.190 nan 0.000 0.469 52 Q N -0.367 119.457 119.800 0.041 0.000 2.325 52 Q HA -0.234 4.105 4.340 -0.001 0.000 0.211 52 Q C 1.060 177.091 176.000 0.051 0.000 0.988 52 Q CA 1.217 57.042 55.803 0.036 0.000 0.887 52 Q CB -0.149 28.602 28.738 0.022 0.000 0.915 52 Q HN 0.561 nan 8.270 nan 0.000 0.440 53 D N 0.130 120.574 120.400 0.074 0.000 2.498 53 D HA -0.012 4.628 4.640 -0.001 0.000 0.229 53 D C 0.936 177.326 176.300 0.150 0.000 1.188 53 D CA -0.080 53.986 54.000 0.110 0.000 1.028 53 D CB 0.709 41.584 40.800 0.125 0.000 1.087 53 D HN 0.095 nan 8.370 nan 0.000 0.510 54 V N 1.337 121.303 119.914 0.087 0.000 3.217 54 V HA -0.063 4.057 4.120 -0.001 0.000 0.264 54 V C 1.965 178.085 176.094 0.043 0.000 1.135 54 V CA 0.363 62.697 62.300 0.058 0.000 1.142 54 V CB -0.155 31.688 31.823 0.033 0.000 0.754 54 V HN 0.234 nan 8.190 nan 0.000 0.484 55 V N 0.258 120.213 119.914 0.067 0.000 2.307 55 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 55 V C 2.252 178.385 176.094 0.065 0.000 1.045 55 V CA 2.605 64.937 62.300 0.053 0.000 1.024 55 V CB -0.652 31.207 31.823 0.061 0.000 0.651 55 V HN 0.655 nan 8.190 nan 0.000 0.449 56 F N 1.790 121.735 119.950 -0.008 0.000 2.051 56 F HA -0.216 4.311 4.527 -0.001 0.000 0.296 56 F C 2.487 178.288 175.800 0.001 0.000 1.122 56 F CA 2.489 60.482 58.000 -0.011 0.000 1.201 56 F CB -1.053 37.939 39.000 -0.014 0.000 0.978 56 F HN 0.176 nan 8.300 nan 0.000 0.472 57 T N -0.331 113.996 114.554 -0.377 0.000 2.803 57 T HA -0.243 4.107 4.350 -0.001 0.000 0.269 57 T C 1.447 175.976 174.700 -0.285 0.000 1.052 57 T CA 1.669 63.503 62.100 -0.444 0.000 1.136 57 T CB -0.659 68.141 68.868 -0.113 0.000 0.864 57 T HN 0.419 nan 8.240 nan 0.000 0.467 58 D N 0.967 121.274 120.400 -0.155 0.000 2.078 58 D HA -0.137 4.502 4.640 -0.001 0.000 0.193 58 D C 2.195 178.448 176.300 -0.078 0.000 0.990 58 D CA 1.425 55.377 54.000 -0.079 0.000 0.827 58 D CB -0.131 40.645 40.800 -0.040 0.000 0.975 58 D HN 0.537 nan 8.370 nan 0.000 0.451 59 E N -1.220 118.912 120.200 -0.114 0.000 2.077 59 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 59 E C 1.940 178.492 176.600 -0.079 0.000 0.989 59 E CA 0.861 57.214 56.400 -0.078 0.000 0.800 59 E CB -0.106 29.548 29.700 -0.077 0.000 0.746 59 E HN 0.186 nan 8.360 nan 0.000 0.452 60 M N 0.684 120.113 119.600 -0.285 0.000 2.132 60 M HA -0.001 4.479 4.480 -0.001 0.000 0.263 60 M C 2.035 178.292 176.300 -0.070 0.000 1.065 60 M CA 1.762 56.908 55.300 -0.257 0.000 1.122 60 M CB -0.633 31.551 32.600 -0.693 0.000 1.365 60 M HN 0.204 nan 8.290 nan 0.000 0.411 61 A N -1.360 121.387 122.820 -0.121 0.000 1.933 61 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 61 A C 2.312 179.889 177.584 -0.012 0.000 1.175 61 A CA 1.911 53.915 52.037 -0.055 0.000 0.628 61 A CB -1.208 17.754 19.000 -0.063 0.000 0.814 61 A HN 0.701 nan 8.150 nan 0.000 0.444 62 H N -1.847 117.204 119.070 -0.032 0.000 2.395 62 H HA -0.086 4.470 4.556 -0.001 0.000 0.299 62 H C 1.832 177.163 175.328 0.006 0.000 1.070 62 H CA 1.713 57.749 56.048 -0.019 0.000 1.356 62 H CB -0.252 29.497 29.762 -0.021 0.000 1.401 62 H HN 0.539 nan 8.280 nan 0.000 0.524 63 F N 1.891 121.853 119.950 0.020 0.000 2.186 63 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 63 F C 1.757 177.515 175.800 -0.071 0.000 1.090 63 F CA 1.249 59.239 58.000 -0.016 0.000 1.307 63 F CB -0.064 38.923 39.000 -0.021 0.000 1.019 63 F HN 0.025 nan 8.300 nan 0.000 0.489 64 D N 0.510 120.928 120.400 0.029 0.000 2.351 64 D HA -0.115 4.524 4.640 -0.001 0.000 0.216 64 D C 1.460 177.650 176.300 -0.184 0.000 0.968 64 D CA 0.919 54.873 54.000 -0.077 0.000 0.899 64 D CB -0.239 40.564 40.800 0.006 0.000 0.907 64 D HN 0.512 nan 8.370 nan 0.000 0.514 65 R N -0.010 120.350 120.500 -0.234 0.000 2.535 65 R HA 0.217 4.557 4.340 -0.001 0.000 0.323 65 R C 1.324 177.446 176.300 -0.296 0.000 0.979 65 R CA -0.206 55.745 56.100 -0.249 0.000 1.120 65 R CB 0.395 30.549 30.300 -0.244 0.000 1.306 65 R HN 0.095 nan 8.270 nan 0.000 0.540 66 E N 1.548 121.539 120.200 -0.348 0.000 2.114 66 E HA -0.132 4.217 4.350 -0.001 0.000 0.199 66 E C 0.256 176.679 176.600 -0.293 0.000 1.008 66 E CA 1.205 57.395 56.400 -0.350 0.000 0.810 66 E CB 0.147 29.625 29.700 -0.369 0.000 0.739 66 E HN 0.146 nan 8.360 nan 0.000 0.456 67 R N 1.283 121.649 120.500 -0.223 0.000 2.438 67 R HA 0.271 4.610 4.340 -0.001 0.000 0.287 67 R C 0.503 176.783 176.300 -0.034 0.000 1.077 67 R CA -0.002 56.036 56.100 -0.104 0.000 1.034 67 R CB 0.372 30.610 30.300 -0.103 0.000 0.993 67 R HN 0.240 nan 8.270 nan 0.000 0.459 68 I N -0.808 119.795 120.570 0.055 0.000 2.957 68 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 68 I C -2.313 173.815 176.117 0.018 0.000 1.063 68 I CA -3.039 58.282 61.300 0.036 0.000 1.033 68 I CB 1.966 40.019 38.000 0.088 0.000 1.230 68 I HN 0.250 nan 8.210 nan 0.000 0.447 69 P HA 0.129 nan 4.420 nan 0.000 0.268 69 P C -1.031 176.281 177.300 0.019 0.000 1.205 69 P CA -0.080 63.014 63.100 -0.009 0.000 0.771 69 P CB 0.424 32.099 31.700 -0.040 0.000 0.858 70 E N 2.362 122.590 120.200 0.046 0.000 2.374 70 E HA 0.209 4.559 4.350 -0.001 0.000 0.260 70 E C -0.466 176.173 176.600 0.065 0.000 1.101 70 E CA -0.890 55.548 56.400 0.063 0.000 0.907 70 E CB 0.583 30.324 29.700 0.070 0.000 1.014 70 E HN 0.265 nan 8.360 nan 0.000 0.427 71 R N 0.999 121.548 120.500 0.081 0.000 2.538 71 R HA -0.042 4.297 4.340 -0.001 0.000 0.282 71 R C 0.999 177.348 176.300 0.083 0.000 1.009 71 R CA -0.106 56.051 56.100 0.095 0.000 1.063 71 R CB 0.513 30.899 30.300 0.143 0.000 0.945 71 R HN 0.509 nan 8.270 nan 0.000 0.414 72 V N 3.806 123.758 119.914 0.062 0.000 2.546 72 V HA -0.140 3.979 4.120 -0.001 0.000 0.254 72 V C 0.564 176.683 176.094 0.040 0.000 1.076 72 V CA 1.747 64.070 62.300 0.037 0.000 1.087 72 V CB 0.116 31.947 31.823 0.013 0.000 0.674 72 V HN 0.569 nan 8.190 nan 0.000 0.470 73 V N -4.220 115.757 119.914 0.105 0.000 2.971 73 V HA 0.589 4.708 4.120 -0.001 0.000 0.309 73 V C -0.017 176.237 176.094 0.267 0.000 1.130 73 V CA -0.801 61.578 62.300 0.132 0.000 0.964 73 V CB 1.602 33.568 31.823 0.239 0.000 1.029 73 V HN 0.423 nan 8.190 nan 0.000 0.427 74 H N 0.882 120.014 119.070 0.104 0.000 2.931 74 H HA -0.207 4.348 4.556 -0.001 0.000 0.290 74 H C 1.472 176.863 175.328 0.105 0.000 1.264 74 H CA 0.785 56.903 56.048 0.117 0.000 1.140 74 H CB -1.249 28.595 29.762 0.135 0.000 1.343 74 H HN 1.269 nan 8.280 nan 0.000 0.403 75 A N 0.784 123.696 122.820 0.152 0.000 1.851 75 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 75 A C 1.647 179.323 177.584 0.153 0.000 1.195 75 A CA 1.192 53.309 52.037 0.133 0.000 0.622 75 A CB 0.000 19.053 19.000 0.087 0.000 0.831 75 A HN 0.133 nan 8.150 nan 0.000 0.444 76 K N 1.488 121.972 120.400 0.139 0.000 2.294 76 K HA 0.363 4.682 4.320 -0.001 0.000 0.288 76 K C -0.153 176.568 176.600 0.202 0.000 1.072 76 K CA 0.670 57.051 56.287 0.157 0.000 0.960 76 K CB -0.469 32.106 32.500 0.125 0.000 1.043 76 K HN 0.470 nan 8.250 nan 0.000 0.455 77 G N 1.041 109.978 108.800 0.228 0.000 2.708 77 G HA2 0.748 4.707 3.960 -0.001 0.000 0.289 77 G HA3 0.748 4.707 3.960 -0.001 0.000 0.289 77 G C -1.685 173.370 174.900 0.259 0.000 1.416 77 G CA -0.534 44.698 45.100 0.219 0.000 0.829 77 G HN 0.574 nan 8.290 nan 0.000 0.480 78 A N -1.392 121.520 122.820 0.152 0.000 2.430 78 A HA 1.028 5.347 4.320 -0.001 0.000 0.300 78 A C -0.013 177.609 177.584 0.063 0.000 1.124 78 A CA -0.191 51.974 52.037 0.214 0.000 0.766 78 A CB 1.994 21.109 19.000 0.191 0.000 1.328 78 A HN 2.109 nan 8.150 nan 0.000 0.424 79 G N -1.294 107.559 108.800 0.088 0.000 2.720 79 G HA2 0.818 4.778 3.960 -0.001 0.000 0.295 79 G HA3 0.818 4.778 3.960 -0.001 0.000 0.295 79 G C -0.813 174.053 174.900 -0.056 0.000 1.437 79 G CA 0.302 45.334 45.100 -0.113 0.000 0.886 79 G HN 1.901 nan 8.290 nan 0.000 0.509 80 A N -0.077 122.592 122.820 -0.252 0.000 2.568 80 A HA 0.948 5.267 4.320 -0.001 0.000 0.291 80 A C -1.986 175.306 177.584 -0.486 0.000 1.159 80 A CA -0.761 51.211 52.037 -0.109 0.000 0.679 80 A CB 1.158 20.210 19.000 0.085 0.000 1.285 80 A HN 0.910 nan 8.150 nan 0.000 0.428 81 F N -1.170 118.770 119.950 -0.017 0.000 2.588 81 F HA 0.806 5.332 4.527 -0.001 0.000 0.314 81 F C 0.836 176.607 175.800 -0.049 0.000 1.069 81 F CA 0.184 58.169 58.000 -0.025 0.000 0.931 81 F CB 2.388 41.384 39.000 -0.006 0.000 1.260 81 F HN 1.053 nan 8.300 nan 0.000 0.465 82 G N 0.301 109.168 108.800 0.111 0.000 2.894 82 G HA2 0.567 4.526 3.960 -0.001 0.000 0.164 82 G HA3 0.567 4.526 3.960 -0.001 0.000 0.164 82 G C -2.025 172.926 174.900 0.086 0.000 1.180 82 G CA -0.358 44.733 45.100 -0.014 0.000 0.997 82 G HN 0.765 nan 8.290 nan 0.000 0.572 83 Y N -1.820 118.513 120.300 0.055 0.000 2.656 83 Y HA 0.783 5.332 4.550 -0.001 0.000 0.334 83 Y C -1.986 173.996 175.900 0.137 0.000 1.179 83 Y CA -2.419 55.731 58.100 0.083 0.000 1.050 83 Y CB 1.342 39.842 38.460 0.065 0.000 1.308 83 Y HN 0.695 nan 8.280 nan 0.000 0.456 84 F N 2.233 122.356 119.950 0.288 0.000 2.458 84 F HA 0.635 5.161 4.527 -0.001 0.000 0.336 84 F C -0.705 175.314 175.800 0.366 0.000 1.114 84 F CA -0.924 57.231 58.000 0.259 0.000 0.987 84 F CB 1.680 40.845 39.000 0.275 0.000 1.130 84 F HN 0.755 nan 8.300 nan 0.000 0.458 85 E N 5.692 125.651 120.200 -0.402 0.000 2.165 85 E HA 0.465 4.814 4.350 -0.001 0.000 0.266 85 E C -1.521 174.703 176.600 -0.626 0.000 0.889 85 E CA -0.820 55.376 56.400 -0.340 0.000 0.756 85 E CB 1.691 31.401 29.700 0.016 0.000 1.131 85 E HN 0.558 nan 8.360 nan 0.000 0.411 86 V N 4.212 123.855 119.914 -0.452 0.000 2.572 86 V HA 0.047 4.167 4.120 -0.001 0.000 0.291 86 V C 1.196 177.293 176.094 0.006 0.000 1.039 86 V CA 0.951 63.150 62.300 -0.169 0.000 1.055 86 V CB 1.153 33.027 31.823 0.086 0.000 0.969 86 V HN 0.976 nan 8.190 nan 0.000 0.482 87 T N 0.316 114.959 114.554 0.149 0.000 2.958 87 T HA 0.279 4.628 4.350 -0.001 0.000 0.256 87 T C 0.286 175.203 174.700 0.361 0.000 0.983 87 T CA 0.026 62.290 62.100 0.273 0.000 0.924 87 T CB 0.169 69.261 68.868 0.374 0.000 1.136 87 T HN 0.646 nan 8.240 nan 0.000 0.506 88 H N 0.411 119.536 119.070 0.091 0.000 2.928 88 H HA 0.636 5.191 4.556 -0.001 0.000 0.371 88 H C -1.538 173.857 175.328 0.113 0.000 1.186 88 H CA -1.330 54.780 56.048 0.103 0.000 1.134 88 H CB 1.329 31.162 29.762 0.117 0.000 1.824 88 H HN 0.021 nan 8.280 nan 0.000 0.554 89 D N 2.184 122.710 120.400 0.211 0.000 2.359 89 D HA 0.147 4.787 4.640 -0.001 0.000 0.230 89 D C 0.298 176.693 176.300 0.158 0.000 1.118 89 D CA -0.269 53.829 54.000 0.163 0.000 0.844 89 D CB 0.534 41.403 40.800 0.116 0.000 1.059 89 D HN 0.646 nan 8.370 nan 0.000 0.493 90 I N 0.977 121.626 120.570 0.131 0.000 3.569 90 I HA 0.159 4.329 4.170 -0.001 0.000 0.334 90 I C 0.995 177.175 176.117 0.104 0.000 1.570 90 I CA -0.571 60.830 61.300 0.168 0.000 1.082 90 I CB 0.466 38.504 38.000 0.063 0.000 1.323 90 I HN -0.006 nan 8.210 nan 0.000 0.489 91 T N 2.079 116.679 114.554 0.077 0.000 2.803 91 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 91 T C 1.988 176.681 174.700 -0.012 0.000 1.052 91 T CA 1.776 63.913 62.100 0.061 0.000 1.136 91 T CB -0.265 68.641 68.868 0.063 0.000 0.864 91 T HN 0.581 nan 8.240 nan 0.000 0.467 92 R N -0.020 120.404 120.500 -0.126 0.000 2.316 92 R HA 0.001 4.340 4.340 -0.001 0.000 0.202 92 R C 0.935 177.011 176.300 -0.374 0.000 1.029 92 R CA 1.031 56.967 56.100 -0.274 0.000 1.018 92 R CB -0.493 29.561 30.300 -0.409 0.000 0.888 92 R HN 0.431 nan 8.270 nan 0.000 0.471 93 Y N 0.080 120.377 120.300 -0.006 0.000 2.609 93 Y HA 0.291 4.841 4.550 -0.001 0.000 0.281 93 Y C 1.030 176.920 175.900 -0.016 0.000 1.132 93 Y CA 0.105 58.193 58.100 -0.021 0.000 1.264 93 Y CB 0.461 38.889 38.460 -0.054 0.000 1.325 93 Y HN -0.018 nan 8.280 nan 0.000 0.514 94 S N 0.469 116.262 115.700 0.154 0.000 2.526 94 S HA 0.334 4.803 4.470 -0.001 0.000 0.293 94 S C 0.275 174.962 174.600 0.145 0.000 1.092 94 S CA -0.811 57.479 58.200 0.151 0.000 0.980 94 S CB 1.021 64.373 63.200 0.254 0.000 1.048 94 S HN 0.368 nan 8.310 nan 0.000 0.483 95 K N 2.344 122.797 120.400 0.089 0.000 2.358 95 K HA 0.385 4.704 4.320 -0.001 0.000 0.197 95 K C 0.526 177.136 176.600 0.017 0.000 1.025 95 K CA -0.111 56.205 56.287 0.048 0.000 1.104 95 K CB 0.113 32.623 32.500 0.016 0.000 0.855 95 K HN 0.502 nan 8.250 nan 0.000 0.531 96 A N 2.661 125.493 122.820 0.021 0.000 2.540 96 A HA -0.020 4.300 4.320 -0.001 0.000 0.264 96 A C 1.006 178.457 177.584 -0.221 0.000 1.080 96 A CA 0.089 52.025 52.037 -0.167 0.000 0.776 96 A CB 0.010 18.783 19.000 -0.378 0.000 1.011 96 A HN 0.428 nan 8.150 nan 0.000 0.514 97 K N 2.121 122.407 120.400 -0.190 0.000 2.242 97 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 97 K C 1.675 178.165 176.600 -0.183 0.000 1.045 97 K CA 1.736 57.929 56.287 -0.157 0.000 0.930 97 K CB -0.192 32.234 32.500 -0.123 0.000 0.726 97 K HN 0.644 nan 8.250 nan 0.000 0.462 98 V N 0.358 120.057 119.914 -0.359 0.000 2.469 98 V HA -0.209 3.910 4.120 -0.001 0.000 0.251 98 V C 1.124 177.121 176.094 -0.161 0.000 1.064 98 V CA 1.724 63.822 62.300 -0.337 0.000 1.066 98 V CB -0.302 31.125 31.823 -0.660 0.000 0.667 98 V HN 0.245 nan 8.190 nan 0.000 0.461 99 F N -0.061 119.932 119.950 0.072 0.000 2.695 99 F HA 0.307 4.833 4.527 -0.001 0.000 0.303 99 F C 1.784 177.601 175.800 0.029 0.000 1.091 99 F CA -0.107 57.961 58.000 0.113 0.000 1.300 99 F CB -0.743 38.311 39.000 0.089 0.000 1.071 99 F HN 0.194 nan 8.300 nan 0.000 0.578 100 E N 0.070 120.299 120.200 0.048 0.000 2.160 100 E HA -0.248 4.101 4.350 -0.001 0.000 0.237 100 E C 0.346 176.802 176.600 -0.241 0.000 1.069 100 E CA 1.992 58.277 56.400 -0.191 0.000 0.950 100 E CB 0.002 29.505 29.700 -0.328 0.000 0.832 100 E HN 0.281 nan 8.360 nan 0.000 0.496 101 H N -1.955 117.175 119.070 0.101 0.000 2.864 101 H HA 0.284 4.840 4.556 -0.001 0.000 0.354 101 H C -0.335 175.039 175.328 0.077 0.000 1.208 101 H CA -0.897 55.197 56.048 0.077 0.000 1.191 101 H CB 0.721 30.510 29.762 0.046 0.000 1.889 101 H HN 0.063 nan 8.280 nan 0.000 0.574 102 I N 1.753 122.447 120.570 0.207 0.000 2.406 102 I HA 0.149 4.318 4.170 -0.001 0.000 0.293 102 I C 1.274 177.436 176.117 0.076 0.000 1.101 102 I CA 0.826 62.193 61.300 0.113 0.000 1.334 102 I CB -0.377 37.660 38.000 0.062 0.000 1.421 102 I HN 1.000 nan 8.210 nan 0.000 0.513 103 G N 5.520 114.352 108.800 0.053 0.000 2.205 103 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.180 103 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.180 103 G C 0.456 175.362 174.900 0.009 0.000 1.004 103 G CA -0.648 44.462 45.100 0.017 0.000 0.670 103 G HN 0.423 nan 8.290 nan 0.000 0.496 104 K N 1.697 122.123 120.400 0.042 0.000 2.361 104 K HA 0.168 4.487 4.320 -0.001 0.000 0.283 104 K C 0.496 177.109 176.600 0.020 0.000 1.078 104 K CA -0.018 56.298 56.287 0.049 0.000 1.041 104 K CB 0.015 32.567 32.500 0.086 0.000 0.932 104 K HN 0.313 nan 8.250 nan 0.000 0.462 105 R N 2.357 122.859 120.500 0.003 0.000 2.265 105 R HA 0.201 4.540 4.340 -0.001 0.000 0.314 105 R C -0.352 176.005 176.300 0.095 0.000 1.053 105 R CA -0.078 56.024 56.100 0.003 0.000 0.931 105 R CB 1.030 31.256 30.300 -0.124 0.000 1.024 105 R HN 0.387 nan 8.270 nan 0.000 0.457 106 T N 5.826 120.508 114.554 0.214 0.000 2.841 106 T HA 0.331 4.681 4.350 -0.001 0.000 0.285 106 T C -2.539 172.327 174.700 0.278 0.000 0.991 106 T CA -1.651 60.597 62.100 0.245 0.000 0.966 106 T CB 2.145 71.221 68.868 0.346 0.000 0.962 106 T HN 0.280 nan 8.240 nan 0.000 0.438 107 P HA 0.354 nan 4.420 nan 0.000 0.268 107 P C -0.600 176.892 177.300 0.320 0.000 1.205 107 P CA -0.311 62.946 63.100 0.261 0.000 0.771 107 P CB 0.309 32.125 31.700 0.193 0.000 0.858 108 I N -1.220 119.486 120.570 0.226 0.000 3.174 108 I HA 0.936 5.106 4.170 -0.001 0.000 0.313 108 I C -1.440 174.736 176.117 0.098 0.000 1.155 108 I CA -1.579 59.729 61.300 0.013 0.000 0.977 108 I CB 2.538 40.311 38.000 -0.378 0.000 1.248 108 I HN 0.286 nan 8.210 nan 0.000 0.453 109 A N 2.967 125.718 122.820 -0.114 0.000 2.455 109 A HA 0.834 5.154 4.320 -0.001 0.000 0.300 109 A C -1.358 176.007 177.584 -0.364 0.000 1.040 109 A CA -0.573 51.285 52.037 -0.297 0.000 0.697 109 A CB 1.792 20.704 19.000 -0.148 0.000 1.265 109 A HN 0.588 nan 8.150 nan 0.000 0.407 110 V N 1.958 121.561 119.914 -0.518 0.000 2.876 110 V HA 0.684 4.804 4.120 -0.001 0.000 0.312 110 V C -0.128 175.591 176.094 -0.626 0.000 1.085 110 V CA -0.671 61.282 62.300 -0.578 0.000 0.945 110 V CB 2.160 33.537 31.823 -0.744 0.000 1.017 110 V HN 0.939 nan 8.190 nan 0.000 0.428 111 R N 2.066 122.145 120.500 -0.703 0.000 2.575 111 R HA 0.649 4.989 4.340 -0.001 0.000 0.293 111 R C -1.955 173.880 176.300 -0.775 0.000 0.983 111 R CA -0.456 55.309 56.100 -0.560 0.000 0.887 111 R CB 1.775 31.995 30.300 -0.134 0.000 1.184 111 R HN 0.557 nan 8.270 nan 0.000 0.445 112 F N 1.069 120.769 119.950 -0.417 0.000 2.458 112 F HA 0.562 5.088 4.527 -0.001 0.000 0.330 112 F C 0.355 176.019 175.800 -0.227 0.000 1.082 112 F CA -0.244 57.466 58.000 -0.482 0.000 0.995 112 F CB 2.225 40.593 39.000 -1.053 0.000 1.170 112 F HN 0.544 nan 8.300 nan 0.000 0.478 113 S N -1.130 114.702 115.700 0.220 0.000 2.611 113 S HA 0.675 5.144 4.470 -0.001 0.000 0.268 113 S C -0.671 174.143 174.600 0.358 0.000 1.156 113 S CA -0.880 57.503 58.200 0.305 0.000 0.817 113 S CB 1.331 64.725 63.200 0.322 0.000 1.122 113 S HN 0.698 nan 8.310 nan 0.000 0.466 114 T N -1.376 113.331 114.554 0.255 0.000 2.902 114 T HA 0.752 5.101 4.350 -0.001 0.000 0.287 114 T C 0.784 175.457 174.700 -0.045 0.000 1.048 114 T CA -0.211 61.976 62.100 0.145 0.000 0.941 114 T CB 0.392 69.325 68.868 0.108 0.000 1.432 114 T HN 0.580 nan 8.240 nan 0.000 0.586 115 V N -0.197 119.639 119.914 -0.131 0.000 3.240 115 V HA 0.341 4.460 4.120 -0.001 0.000 0.218 115 V C 2.806 178.779 176.094 -0.202 0.000 1.190 115 V CA 0.784 62.881 62.300 -0.338 0.000 1.280 115 V CB -0.931 30.756 31.823 -0.227 0.000 1.244 115 V HN 1.014 nan 8.190 nan 0.000 0.512 116 A N 0.541 123.266 122.820 -0.159 0.000 1.872 116 A HA 0.177 4.496 4.320 -0.001 0.000 0.214 116 A C 1.663 179.182 177.584 -0.109 0.000 1.187 116 A CA 1.227 53.162 52.037 -0.169 0.000 0.614 116 A CB -1.302 17.569 19.000 -0.215 0.000 0.826 116 A HN 0.662 nan 8.150 nan 0.000 0.442 117 G N 0.603 109.362 108.800 -0.067 0.000 2.287 117 G HA2 0.322 4.281 3.960 -0.001 0.000 0.235 117 G HA3 0.322 4.281 3.960 -0.001 0.000 0.235 117 G C -0.101 174.793 174.900 -0.010 0.000 1.258 117 G CA -0.049 45.031 45.100 -0.034 0.000 0.884 117 G HN 0.524 nan 8.290 nan 0.000 0.518 118 E N 1.027 121.223 120.200 -0.007 0.000 2.766 118 E HA 0.165 4.514 4.350 -0.001 0.000 0.261 118 E C 1.920 178.546 176.600 0.043 0.000 1.427 118 E CA 0.131 56.541 56.400 0.016 0.000 1.085 118 E CB 0.117 29.826 29.700 0.015 0.000 1.074 118 E HN 0.305 nan 8.360 nan 0.000 0.651 119 S N -0.553 115.180 115.700 0.054 0.000 2.419 119 S HA -0.099 4.371 4.470 -0.001 0.000 0.233 119 S C 1.657 176.291 174.600 0.057 0.000 1.016 119 S CA 1.137 59.380 58.200 0.071 0.000 0.974 119 S CB -0.301 62.944 63.200 0.076 0.000 0.786 119 S HN 0.650 nan 8.310 nan 0.000 0.492 120 G N 1.349 110.174 108.800 0.043 0.000 2.986 120 G HA2 0.143 4.103 3.960 -0.001 0.000 0.213 120 G HA3 0.143 4.103 3.960 -0.001 0.000 0.213 120 G C 0.607 175.530 174.900 0.037 0.000 1.156 120 G CA 0.210 45.331 45.100 0.035 0.000 0.763 120 G HN 0.567 nan 8.290 nan 0.000 0.547 121 S N 0.171 115.894 115.700 0.039 0.000 2.611 121 S HA 0.507 4.976 4.470 -0.001 0.000 0.252 121 S C 0.422 175.053 174.600 0.052 0.000 1.369 121 S CA 0.080 58.303 58.200 0.039 0.000 0.975 121 S CB 1.015 64.234 63.200 0.032 0.000 0.937 121 S HN 0.731 nan 8.310 nan 0.000 0.584 122 A N 0.042 122.894 122.820 0.054 0.000 2.312 122 A HA 0.510 4.829 4.320 -0.001 0.000 0.328 122 A C 0.669 178.300 177.584 0.079 0.000 1.158 122 A CA -0.754 51.322 52.037 0.064 0.000 0.821 122 A CB 0.336 19.369 19.000 0.055 0.000 1.170 122 A HN 0.805 nan 8.150 nan 0.000 0.490 123 D N 0.852 121.312 120.400 0.099 0.000 2.097 123 D HA -0.093 4.547 4.640 -0.001 0.000 0.195 123 D C 1.356 177.713 176.300 0.096 0.000 0.989 123 D CA 2.341 56.409 54.000 0.113 0.000 0.827 123 D CB -0.320 40.554 40.800 0.124 0.000 0.966 123 D HN 0.681 nan 8.370 nan 0.000 0.456 124 T N 0.012 114.621 114.554 0.092 0.000 4.098 124 T HA 0.384 4.734 4.350 -0.001 0.000 0.291 124 T C 0.209 174.940 174.700 0.053 0.000 1.440 124 T CA -0.630 61.513 62.100 0.072 0.000 1.164 124 T CB -0.779 68.110 68.868 0.035 0.000 1.313 124 T HN -0.047 nan 8.240 nan 0.000 0.951 125 V N -0.426 119.526 119.914 0.063 0.000 2.962 125 V HA 0.783 4.902 4.120 -0.001 0.000 0.313 125 V C -0.038 176.090 176.094 0.058 0.000 1.099 125 V CA -1.887 60.448 62.300 0.057 0.000 0.971 125 V CB 1.765 33.620 31.823 0.053 0.000 1.028 125 V HN 0.561 nan 8.190 nan 0.000 0.430 126 R N 2.087 122.614 120.500 0.045 0.000 2.480 126 R HA 0.494 4.834 4.340 -0.001 0.000 0.303 126 R C -0.748 175.566 176.300 0.023 0.000 0.985 126 R CA 1.221 57.328 56.100 0.011 0.000 1.051 126 R CB -0.824 29.442 30.300 -0.058 0.000 0.935 126 R HN 1.095 nan 8.270 nan 0.000 0.410 127 D N 3.489 123.924 120.400 0.059 0.000 2.954 127 D HA 0.199 4.838 4.640 -0.001 0.000 0.260 127 D C -2.896 173.498 176.300 0.157 0.000 1.072 127 D CA -0.857 53.201 54.000 0.096 0.000 0.735 127 D CB 1.233 42.071 40.800 0.063 0.000 1.934 127 D HN 0.308 nan 8.370 nan 0.000 0.458 128 P HA 0.449 nan 4.420 nan 0.000 0.272 128 P C -0.867 176.579 177.300 0.244 0.000 1.254 128 P CA -0.394 62.853 63.100 0.246 0.000 0.795 128 P CB 0.494 32.394 31.700 0.333 0.000 1.022 129 R N -0.353 120.314 120.500 0.278 0.000 2.480 129 R HA 0.606 4.946 4.340 -0.001 0.000 0.306 129 R C -0.081 176.439 176.300 0.367 0.000 0.958 129 R CA -0.426 55.865 56.100 0.318 0.000 0.861 129 R CB 0.932 31.416 30.300 0.307 0.000 1.171 129 R HN 0.607 nan 8.270 nan 0.000 0.445 130 G N 2.074 111.126 108.800 0.420 0.000 2.403 130 G HA2 0.341 4.301 3.960 -0.001 0.000 0.259 130 G HA3 0.341 4.301 3.960 -0.001 0.000 0.259 130 G C -1.146 173.848 174.900 0.157 0.000 1.244 130 G CA 0.013 45.274 45.100 0.269 0.000 0.849 130 G HN 0.430 nan 8.290 nan 0.000 0.532 131 F N 3.082 122.966 119.950 -0.110 0.000 2.686 131 F HA 0.609 5.135 4.527 -0.001 0.000 0.365 131 F C 0.323 175.833 175.800 -0.483 0.000 1.196 131 F CA -1.837 56.024 58.000 -0.232 0.000 1.198 131 F CB 0.756 39.712 39.000 -0.074 0.000 1.454 131 F HN 0.629 nan 8.300 nan 0.000 0.539 132 A N 3.684 126.221 122.820 -0.472 0.000 2.331 132 A HA 0.738 5.058 4.320 -0.001 0.000 0.283 132 A C -1.078 175.941 177.584 -0.942 0.000 1.142 132 A CA -0.389 51.045 52.037 -1.005 0.000 0.812 132 A CB 0.705 18.492 19.000 -2.022 0.000 1.074 132 A HN 0.377 nan 8.150 nan 0.000 0.497 133 V N 2.966 122.378 119.914 -0.837 0.000 2.525 133 V HA 0.419 4.538 4.120 -0.001 0.000 0.299 133 V C -0.113 175.632 176.094 -0.581 0.000 1.034 133 V CA -0.686 61.170 62.300 -0.741 0.000 0.863 133 V CB 1.555 32.814 31.823 -0.940 0.000 0.999 133 V HN 0.935 nan 8.190 nan 0.000 0.423 134 K N 4.371 124.519 120.400 -0.421 0.000 2.307 134 K HA 0.623 4.942 4.320 -0.001 0.000 0.263 134 K C -1.674 174.567 176.600 -0.598 0.000 0.973 134 K CA -0.482 55.583 56.287 -0.372 0.000 0.846 134 K CB 0.911 33.212 32.500 -0.332 0.000 1.100 134 K HN 0.455 nan 8.250 nan 0.000 0.438 135 F N 4.292 123.924 119.950 -0.532 0.000 2.385 135 F HA 0.272 4.799 4.527 -0.001 0.000 0.360 135 F C -0.538 175.092 175.800 -0.283 0.000 1.122 135 F CA -0.649 57.154 58.000 -0.329 0.000 1.090 135 F CB 0.720 39.570 39.000 -0.251 0.000 1.150 135 F HN 0.422 nan 8.300 nan 0.000 0.472 136 Y N 1.831 122.133 120.300 0.003 0.000 2.636 136 Y HA 0.255 4.805 4.550 -0.001 0.000 0.341 136 Y C 1.056 176.886 175.900 -0.117 0.000 1.169 136 Y CA -0.744 57.273 58.100 -0.138 0.000 1.498 136 Y CB -0.146 38.078 38.460 -0.393 0.000 1.362 136 Y HN 0.565 nan 8.280 nan 0.000 0.494 137 T N -2.417 112.164 114.554 0.046 0.000 2.912 137 T HA 0.238 4.587 4.350 -0.001 0.000 0.280 137 T C 0.975 175.654 174.700 -0.036 0.000 0.989 137 T CA -0.728 61.378 62.100 0.011 0.000 0.995 137 T CB 1.235 70.094 68.868 -0.014 0.000 1.077 137 T HN 0.502 nan 8.240 nan 0.000 0.531 138 E N -0.063 120.110 120.200 -0.044 0.000 2.268 138 E HA -0.002 4.348 4.350 -0.001 0.000 0.195 138 E C 0.475 177.045 176.600 -0.049 0.000 0.995 138 E CA 0.759 57.131 56.400 -0.047 0.000 0.836 138 E CB 0.011 29.686 29.700 -0.041 0.000 0.763 138 E HN 0.550 nan 8.360 nan 0.000 0.491 139 D N 0.304 120.666 120.400 -0.062 0.000 2.722 139 D HA 0.257 4.896 4.640 -0.001 0.000 0.239 139 D C 0.304 176.572 176.300 -0.054 0.000 1.249 139 D CA 0.505 54.467 54.000 -0.063 0.000 0.830 139 D CB 0.073 40.819 40.800 -0.090 0.000 1.025 139 D HN 0.173 nan 8.370 nan 0.000 0.486 140 G N 0.880 109.655 108.800 -0.042 0.000 2.760 140 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.246 140 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.246 140 G C -0.265 174.620 174.900 -0.025 0.000 1.359 140 G CA -0.990 44.091 45.100 -0.032 0.000 0.861 140 G HN 0.228 nan 8.290 nan 0.000 0.541 141 N N -0.638 118.044 118.700 -0.030 0.000 2.530 141 N HA 0.570 5.309 4.740 -0.001 0.000 0.277 141 N C -0.599 174.936 175.510 0.041 0.000 1.168 141 N CA -0.062 52.958 53.050 -0.051 0.000 0.979 141 N CB 1.173 39.565 38.487 -0.157 0.000 1.141 141 N HN 0.738 nan 8.380 nan 0.000 0.459 142 W N 1.995 123.194 121.300 -0.168 0.000 2.600 142 W HA 0.404 5.064 4.660 -0.001 0.000 0.325 142 W C -1.561 174.884 176.519 -0.123 0.000 1.034 142 W CA -0.846 56.379 57.345 -0.200 0.000 1.226 142 W CB 0.839 30.079 29.460 -0.366 0.000 1.379 142 W HN 0.321 nan 8.180 nan 0.000 0.466 143 D N 5.957 126.238 120.400 -0.198 0.000 2.344 143 D HA 0.203 4.842 4.640 -0.001 0.000 0.239 143 D C -0.951 175.013 176.300 -0.559 0.000 1.064 143 D CA -0.461 53.344 54.000 -0.326 0.000 0.829 143 D CB 2.157 42.916 40.800 -0.067 0.000 1.129 143 D HN 0.355 nan 8.370 nan 0.000 0.506 144 L N 4.103 124.861 121.223 -0.776 0.000 2.417 144 L HA 0.222 4.561 4.340 -0.001 0.000 0.258 144 L C -0.860 175.690 176.870 -0.534 0.000 1.088 144 L CA -0.689 53.688 54.840 -0.771 0.000 0.975 144 L CB 0.651 42.058 42.059 -1.088 0.000 1.341 144 L HN 0.078 nan 8.230 nan 0.000 0.431 145 V N 5.217 124.897 119.914 -0.390 0.000 2.287 145 V HA 0.468 4.588 4.120 -0.001 0.000 0.246 145 V C 1.165 177.107 176.094 -0.253 0.000 1.165 145 V CA 0.215 62.276 62.300 -0.399 0.000 1.088 145 V CB -0.482 31.067 31.823 -0.456 0.000 1.242 145 V HN 0.786 nan 8.190 nan 0.000 0.497 146 G N 3.539 112.210 108.800 -0.214 0.000 2.705 146 G HA2 0.615 4.574 3.960 -0.001 0.000 0.299 146 G HA3 0.615 4.574 3.960 -0.001 0.000 0.299 146 G C -0.690 174.210 174.900 0.001 0.000 1.315 146 G CA -0.658 44.398 45.100 -0.075 0.000 1.045 146 G HN 0.506 nan 8.290 nan 0.000 0.517 147 N N -0.808 117.935 118.700 0.072 0.000 2.629 147 N HA 0.210 4.949 4.740 -0.001 0.000 0.279 147 N C 0.020 175.676 175.510 0.245 0.000 1.344 147 N CA -0.760 52.392 53.050 0.170 0.000 0.789 147 N CB 1.437 40.011 38.487 0.145 0.000 1.508 147 N HN 0.539 nan 8.380 nan 0.000 0.516 148 N N -0.954 117.925 118.700 0.298 0.000 2.416 148 N HA -0.010 4.729 4.740 -0.001 0.000 0.215 148 N C -0.440 175.215 175.510 0.241 0.000 1.208 148 N CA 0.035 53.327 53.050 0.404 0.000 0.834 148 N CB -0.042 38.688 38.487 0.405 0.000 1.072 148 N HN 0.446 nan 8.380 nan 0.000 0.472 149 T N -0.612 113.875 114.554 -0.111 0.000 2.923 149 T HA 0.415 4.764 4.350 -0.001 0.000 0.311 149 T C -2.758 171.489 174.700 -0.756 0.000 1.183 149 T CA -1.433 60.177 62.100 -0.817 0.000 1.020 149 T CB 2.331 70.491 68.868 -1.179 0.000 1.165 149 T HN -0.192 nan 8.240 nan 0.000 0.482 150 P HA 0.291 nan 4.420 nan 0.000 0.255 150 P C 0.416 177.490 177.300 -0.376 0.000 1.248 150 P CA -0.005 62.789 63.100 -0.511 0.000 0.807 150 P CB -0.300 31.167 31.700 -0.390 0.000 1.150 151 I N -5.858 114.430 120.570 -0.469 0.000 3.595 151 I HA 0.761 4.930 4.170 -0.001 0.000 0.289 151 I C -1.166 174.828 176.117 -0.204 0.000 1.145 151 I CA -1.565 59.523 61.300 -0.354 0.000 1.071 151 I CB 1.583 39.279 38.000 -0.508 0.000 1.364 151 I HN -0.305 nan 8.210 nan 0.000 0.486 152 F N -0.601 119.129 119.950 -0.366 0.000 2.708 152 F HA 0.402 4.929 4.527 -0.001 0.000 0.309 152 F C -0.233 175.425 175.800 -0.236 0.000 1.120 152 F CA -1.057 56.777 58.000 -0.276 0.000 0.978 152 F CB 1.402 40.352 39.000 -0.082 0.000 1.283 152 F HN 0.474 nan 8.300 nan 0.000 0.439 153 F N 3.402 122.771 119.950 -0.968 0.000 2.184 153 F HA -0.141 4.385 4.527 -0.001 0.000 0.301 153 F C 1.144 176.753 175.800 -0.318 0.000 1.076 153 F CA 1.811 59.397 58.000 -0.690 0.000 1.295 153 F CB -0.492 37.876 39.000 -1.053 0.000 1.026 153 F HN 0.249 nan 8.300 nan 0.000 0.494 154 I N -2.178 118.450 120.570 0.097 0.000 3.145 154 I HA 0.510 4.679 4.170 -0.001 0.000 0.313 154 I C 0.312 176.588 176.117 0.266 0.000 1.122 154 I CA -1.227 60.204 61.300 0.219 0.000 0.987 154 I CB 2.447 40.636 38.000 0.315 0.000 1.236 154 I HN -0.055 nan 8.210 nan 0.000 0.453 155 R N 0.224 120.843 120.500 0.198 0.000 2.590 155 R HA 0.439 4.778 4.340 -0.001 0.000 0.410 155 R C -0.950 175.442 176.300 0.152 0.000 1.010 155 R CA -0.397 55.804 56.100 0.168 0.000 1.155 155 R CB 0.411 30.787 30.300 0.127 0.000 1.455 155 R HN 0.712 nan 8.270 nan 0.000 0.567 156 D N 0.204 120.709 120.400 0.174 0.000 2.890 156 D HA 0.260 4.900 4.640 -0.001 0.000 0.233 156 D C 0.553 176.956 176.300 0.172 0.000 1.306 156 D CA -0.184 53.903 54.000 0.144 0.000 0.929 156 D CB 2.254 43.132 40.800 0.130 0.000 1.512 156 D HN 0.045 nan 8.370 nan 0.000 0.568 157 A N 4.175 127.072 122.820 0.128 0.000 1.915 157 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 157 A C 2.269 179.969 177.584 0.193 0.000 1.198 157 A CA 1.418 53.541 52.037 0.143 0.000 0.647 157 A CB -0.720 18.328 19.000 0.081 0.000 0.825 157 A HN 0.748 nan 8.150 nan 0.000 0.456 158 L N -0.911 120.396 121.223 0.140 0.000 2.137 158 L HA -0.226 4.114 4.340 -0.001 0.000 0.213 158 L C 2.201 179.162 176.870 0.151 0.000 1.085 158 L CA 0.781 55.695 54.840 0.123 0.000 0.760 158 L CB -0.486 41.626 42.059 0.089 0.000 0.893 158 L HN 0.356 nan 8.230 nan 0.000 0.434 159 L N -1.968 119.385 121.223 0.216 0.000 2.341 159 L HA -0.115 4.225 4.340 -0.001 0.000 0.214 159 L C 2.284 179.318 176.870 0.273 0.000 1.115 159 L CA 1.213 56.216 54.840 0.272 0.000 0.820 159 L CB -1.025 41.248 42.059 0.357 0.000 0.944 159 L HN 0.201 nan 8.230 nan 0.000 0.452 160 F N 2.898 122.946 119.950 0.164 0.000 2.046 160 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 160 F C -0.230 175.589 175.800 0.033 0.000 1.123 160 F CA 1.855 59.967 58.000 0.188 0.000 1.199 160 F CB -1.563 37.536 39.000 0.165 0.000 0.972 160 F HN 0.086 nan 8.300 nan 0.000 0.474 161 P HA -0.177 nan 4.420 nan 0.000 0.215 161 P C 1.793 178.638 177.300 -0.757 0.000 1.157 161 P CA 2.410 65.265 63.100 -0.408 0.000 0.874 161 P CB -0.235 31.332 31.700 -0.221 0.000 0.790 162 S N -0.372 115.004 115.700 -0.541 0.000 2.370 162 S HA -0.166 4.304 4.470 -0.001 0.000 0.226 162 S C 1.708 175.850 174.600 -0.764 0.000 1.033 162 S CA 1.171 59.025 58.200 -0.577 0.000 1.011 162 S CB -1.316 61.736 63.200 -0.247 0.000 0.852 162 S HN 0.112 nan 8.310 nan 0.000 0.457 163 F N 3.414 122.785 119.950 -0.966 0.000 2.025 163 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 163 F C 1.920 177.190 175.800 -0.883 0.000 1.132 163 F CA 1.186 58.416 58.000 -1.284 0.000 1.191 163 F CB -0.774 37.844 39.000 -0.637 0.000 0.963 163 F HN 0.045 nan 8.300 nan 0.000 0.481 164 I N 0.771 120.681 120.570 -1.101 0.000 2.185 164 I HA -0.386 3.783 4.170 -0.001 0.000 0.246 164 I C 2.579 178.313 176.117 -0.639 0.000 1.088 164 I CA 2.066 62.770 61.300 -0.992 0.000 1.347 164 I CB -1.916 35.633 38.000 -0.750 0.000 1.041 164 I HN 0.416 nan 8.210 nan 0.000 0.415 165 H N 0.682 119.385 119.070 -0.611 0.000 2.319 165 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 165 H C 2.550 177.588 175.328 -0.484 0.000 1.092 165 H CA 1.697 57.476 56.048 -0.449 0.000 1.302 165 H CB 0.038 29.600 29.762 -0.334 0.000 1.373 165 H HN 0.434 nan 8.280 nan 0.000 0.497 166 S N 0.897 116.316 115.700 -0.469 0.000 2.387 166 S HA -0.206 4.264 4.470 -0.001 0.000 0.230 166 S C 1.909 176.171 174.600 -0.563 0.000 1.035 166 S CA 1.123 59.028 58.200 -0.491 0.000 1.014 166 S CB -0.158 62.694 63.200 -0.580 0.000 0.836 166 S HN 0.379 nan 8.310 nan 0.000 0.466 167 Q N 1.238 120.586 119.800 -0.753 0.000 2.369 167 Q HA 0.204 4.543 4.340 -0.001 0.000 0.206 167 Q C 0.989 176.726 176.000 -0.437 0.000 0.963 167 Q CA 0.781 56.179 55.803 -0.676 0.000 0.894 167 Q CB -0.071 28.137 28.738 -0.885 0.000 0.965 167 Q HN 0.679 nan 8.270 nan 0.000 0.475 168 K N 0.551 120.717 120.400 -0.390 0.000 2.727 168 K HA 0.358 4.678 4.320 -0.001 0.000 0.299 168 K C 0.334 176.773 176.600 -0.269 0.000 0.996 168 K CA -0.737 55.372 56.287 -0.298 0.000 1.212 168 K CB 0.434 32.768 32.500 -0.277 0.000 1.529 168 K HN -0.094 nan 8.250 nan 0.000 0.646 169 R N 1.493 121.823 120.500 -0.284 0.000 2.543 169 R HA 0.111 4.450 4.340 -0.001 0.000 0.268 169 R C 0.402 176.571 176.300 -0.218 0.000 1.067 169 R CA -0.592 55.329 56.100 -0.299 0.000 1.142 169 R CB 0.252 30.227 30.300 -0.541 0.000 1.110 169 R HN 0.491 nan 8.270 nan 0.000 0.549 170 N N 1.968 120.573 118.700 -0.158 0.000 2.513 170 N HA 0.008 4.748 4.740 -0.001 0.000 0.268 170 N C -1.818 173.659 175.510 -0.056 0.000 1.180 170 N CA -1.357 51.637 53.050 -0.093 0.000 0.948 170 N CB 1.133 39.587 38.487 -0.055 0.000 1.083 170 N HN 0.228 nan 8.380 nan 0.000 0.455 171 P HA -0.184 nan 4.420 nan 0.000 0.217 171 P C 0.930 178.227 177.300 -0.005 0.000 1.151 171 P CA 1.558 64.631 63.100 -0.044 0.000 0.849 171 P CB 0.307 31.972 31.700 -0.058 0.000 0.787 172 Q N -1.261 118.539 119.800 -0.000 0.000 2.388 172 Q HA -0.036 4.303 4.340 -0.001 0.000 0.204 172 Q C 1.952 177.967 176.000 0.026 0.000 0.946 172 Q CA 1.461 57.268 55.803 0.006 0.000 0.880 172 Q CB -0.335 28.402 28.738 -0.001 0.000 0.997 172 Q HN 0.208 nan 8.270 nan 0.000 0.552 173 T N -2.886 111.686 114.554 0.029 0.000 3.023 173 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 173 T C 0.569 175.333 174.700 0.107 0.000 1.093 173 T CA 1.262 63.387 62.100 0.042 0.000 1.129 173 T CB -0.242 68.637 68.868 0.018 0.000 0.899 173 T HN 0.674 nan 8.240 nan 0.000 0.491 174 H N -0.187 118.853 119.070 -0.049 0.000 3.415 174 H HA -0.120 4.435 4.556 -0.001 0.000 0.213 174 H C -0.442 174.854 175.328 -0.054 0.000 1.091 174 H CA 0.818 56.833 56.048 -0.056 0.000 1.182 174 H CB -2.241 27.492 29.762 -0.048 0.000 1.160 174 H HN 0.575 nan 8.280 nan 0.000 0.319 175 L N 0.007 121.183 121.223 -0.079 0.000 2.400 175 L HA 0.387 4.726 4.340 -0.001 0.000 0.264 175 L C 0.936 177.725 176.870 -0.135 0.000 1.061 175 L CA -1.189 53.589 54.840 -0.103 0.000 0.799 175 L CB 0.538 42.571 42.059 -0.043 0.000 1.240 175 L HN -0.084 nan 8.230 nan 0.000 0.461 176 K N 1.409 121.739 120.400 -0.118 0.000 2.401 176 K HA 0.098 4.418 4.320 -0.001 0.000 0.278 176 K C -0.893 175.659 176.600 -0.081 0.000 1.018 176 K CA 0.111 56.331 56.287 -0.112 0.000 0.981 176 K CB 0.530 32.981 32.500 -0.082 0.000 0.933 176 K HN 0.473 nan 8.250 nan 0.000 0.477 177 D N 4.078 124.428 120.400 -0.084 0.000 2.469 177 D HA 0.170 4.810 4.640 -0.001 0.000 0.251 177 D C -1.791 174.502 176.300 -0.013 0.000 1.173 177 D CA -1.987 51.985 54.000 -0.047 0.000 0.882 177 D CB 1.655 42.421 40.800 -0.058 0.000 1.129 177 D HN 0.101 nan 8.370 nan 0.000 0.549 178 P HA -0.045 nan 4.420 nan 0.000 0.223 178 P C 0.764 178.193 177.300 0.216 0.000 1.151 178 P CA 0.439 63.691 63.100 0.253 0.000 0.787 178 P CB 0.795 32.703 31.700 0.346 0.000 0.788 179 D N -0.718 119.748 120.400 0.111 0.000 2.219 179 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 179 D C 1.995 178.332 176.300 0.061 0.000 0.970 179 D CA 1.118 55.170 54.000 0.087 0.000 0.851 179 D CB -0.252 40.587 40.800 0.066 0.000 0.943 179 D HN 0.228 nan 8.370 nan 0.000 0.488 180 M N -0.706 118.894 119.600 -0.000 0.000 2.325 180 M HA -0.039 4.440 4.480 -0.001 0.000 0.265 180 M C 2.213 178.419 176.300 -0.156 0.000 1.094 180 M CA 0.376 55.643 55.300 -0.055 0.000 1.161 180 M CB 0.030 32.565 32.600 -0.108 0.000 1.358 180 M HN -0.161 nan 8.290 nan 0.000 0.446 181 V N 0.262 120.010 119.914 -0.276 0.000 2.215 181 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 181 V C 1.913 177.611 176.094 -0.660 0.000 1.047 181 V CA 2.321 64.213 62.300 -0.680 0.000 0.999 181 V CB -1.101 30.258 31.823 -0.774 0.000 0.635 181 V HN 0.553 nan 8.190 nan 0.000 0.450 182 W N 0.063 121.329 121.300 -0.056 0.000 2.363 182 W HA -0.137 4.522 4.660 -0.001 0.000 0.296 182 W C 2.421 178.991 176.519 0.083 0.000 1.212 182 W CA 1.265 58.682 57.345 0.120 0.000 1.260 182 W CB -0.515 29.018 29.460 0.121 0.000 1.131 182 W HN 0.312 nan 8.180 nan 0.000 0.530 183 D N -0.017 120.503 120.400 0.200 0.000 2.092 183 D HA -0.269 4.371 4.640 -0.001 0.000 0.193 183 D C 1.869 178.270 176.300 0.168 0.000 0.994 183 D CA 1.464 55.558 54.000 0.157 0.000 0.828 183 D CB -0.607 40.279 40.800 0.144 0.000 0.963 183 D HN 0.066 nan 8.370 nan 0.000 0.450 184 F N 0.058 120.006 119.950 -0.003 0.000 2.069 184 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 184 F C 1.969 177.857 175.800 0.146 0.000 1.113 184 F CA 1.521 59.524 58.000 0.005 0.000 1.214 184 F CB -0.568 38.352 39.000 -0.134 0.000 0.978 184 F HN 0.068 nan 8.300 nan 0.000 0.474 185 W N 0.893 122.157 121.300 -0.061 0.000 2.363 185 W HA -0.126 4.533 4.660 -0.001 0.000 0.296 185 W C 2.772 179.221 176.519 -0.116 0.000 1.212 185 W CA 1.417 58.687 57.345 -0.126 0.000 1.260 185 W CB -1.598 27.867 29.460 0.008 0.000 1.131 185 W HN 0.051 nan 8.180 nan 0.000 0.530 186 S N 0.794 116.622 115.700 0.213 0.000 2.343 186 S HA -0.164 4.305 4.470 -0.001 0.000 0.219 186 S C 1.955 176.553 174.600 -0.004 0.000 1.033 186 S CA 1.498 59.751 58.200 0.088 0.000 1.014 186 S CB -0.917 62.347 63.200 0.106 0.000 0.915 186 S HN 0.168 nan 8.310 nan 0.000 0.435 187 L N 0.331 121.550 121.223 -0.007 0.000 2.275 187 L HA 0.018 4.357 4.340 -0.001 0.000 0.215 187 L C 0.983 177.784 176.870 -0.114 0.000 1.119 187 L CA 0.722 55.540 54.840 -0.036 0.000 0.790 187 L CB -0.322 41.735 42.059 -0.004 0.000 0.919 187 L HN 0.022 nan 8.230 nan 0.000 0.443 188 R N 0.834 121.209 120.500 -0.210 0.000 2.423 188 R HA 0.217 4.557 4.340 -0.001 0.000 0.293 188 R C -1.801 174.396 176.300 -0.172 0.000 1.196 188 R CA -1.738 54.207 56.100 -0.257 0.000 1.262 188 R CB 0.677 30.620 30.300 -0.594 0.000 1.116 188 R HN -0.026 nan 8.270 nan 0.000 0.566 189 P HA -0.097 nan 4.420 nan 0.000 0.237 189 P C 0.788 178.008 177.300 -0.133 0.000 1.178 189 P CA 0.694 63.704 63.100 -0.151 0.000 0.766 189 P CB 0.414 32.036 31.700 -0.131 0.000 0.876 190 E N 0.963 121.103 120.200 -0.100 0.000 2.274 190 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 190 E C 1.571 178.113 176.600 -0.097 0.000 0.996 190 E CA 1.263 57.619 56.400 -0.074 0.000 0.840 190 E CB -0.935 28.745 29.700 -0.032 0.000 0.772 190 E HN 0.297 nan 8.360 nan 0.000 0.491 191 S N 1.160 116.785 115.700 -0.125 0.000 2.474 191 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 191 S C 2.152 176.599 174.600 -0.255 0.000 0.997 191 S CA 0.389 58.480 58.200 -0.181 0.000 0.949 191 S CB -0.742 62.394 63.200 -0.108 0.000 0.766 191 S HN 0.223 nan 8.310 nan 0.000 0.517 192 L N 1.015 122.121 121.223 -0.194 0.000 2.034 192 L HA -0.289 4.051 4.340 -0.001 0.000 0.217 192 L C 2.865 179.739 176.870 0.006 0.000 1.077 192 L CA 2.392 57.155 54.840 -0.128 0.000 0.769 192 L CB -0.901 41.077 42.059 -0.134 0.000 0.890 192 L HN 0.545 nan 8.230 nan 0.000 0.435 193 H N -1.314 117.669 119.070 -0.145 0.000 2.352 193 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 193 H C 2.381 177.562 175.328 -0.246 0.000 1.097 193 H CA 1.183 57.142 56.048 -0.149 0.000 1.311 193 H CB 0.394 30.048 29.762 -0.181 0.000 1.377 193 H HN 0.288 nan 8.280 nan 0.000 0.504 194 Q N 0.312 119.885 119.800 -0.379 0.000 2.163 194 Q HA -0.048 4.292 4.340 -0.001 0.000 0.198 194 Q C 2.510 178.193 176.000 -0.528 0.000 0.954 194 Q CA 0.605 55.982 55.803 -0.709 0.000 0.851 194 Q CB 0.094 28.036 28.738 -1.327 0.000 0.928 194 Q HN 0.358 nan 8.270 nan 0.000 0.459 195 V N 0.685 120.362 119.914 -0.395 0.000 2.720 195 V HA -0.202 3.918 4.120 -0.001 0.000 0.256 195 V C 2.103 178.371 176.094 0.289 0.000 1.082 195 V CA 1.644 63.862 62.300 -0.138 0.000 1.101 195 V CB -0.326 31.279 31.823 -0.364 0.000 0.693 195 V HN 0.218 nan 8.190 nan 0.000 0.479 196 S N -0.457 115.407 115.700 0.272 0.000 2.341 196 S HA -0.050 4.420 4.470 -0.001 0.000 0.216 196 S C 1.741 176.621 174.600 0.466 0.000 1.034 196 S CA 0.997 59.491 58.200 0.489 0.000 0.964 196 S CB -0.402 63.168 63.200 0.616 0.000 0.882 196 S HN 0.539 nan 8.310 nan 0.000 0.469 197 F N 2.706 122.649 119.950 -0.012 0.000 2.120 197 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 197 F C 1.918 177.737 175.800 0.033 0.000 1.095 197 F CA 0.971 58.896 58.000 -0.126 0.000 1.249 197 F CB -0.643 38.081 39.000 -0.460 0.000 0.995 197 F HN 0.144 nan 8.300 nan 0.000 0.480 198 L N -0.416 121.017 121.223 0.350 0.000 1.994 198 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 198 L C 1.989 178.930 176.870 0.119 0.000 1.071 198 L CA 1.953 56.926 54.840 0.223 0.000 0.745 198 L CB -1.229 40.910 42.059 0.134 0.000 0.892 198 L HN 0.082 nan 8.230 nan 0.000 0.431 199 F N -0.270 119.822 119.950 0.235 0.000 2.771 199 F HA 0.058 4.584 4.527 -0.001 0.000 0.299 199 F C 1.779 177.684 175.800 0.176 0.000 1.177 199 F CA 0.485 58.615 58.000 0.217 0.000 1.450 199 F CB -0.721 38.417 39.000 0.230 0.000 1.114 199 F HN 0.219 nan 8.300 nan 0.000 0.587 200 S N -0.701 115.173 115.700 0.289 0.000 2.652 200 S HA 0.073 4.542 4.470 -0.001 0.000 0.267 200 S C 1.259 175.921 174.600 0.102 0.000 1.201 200 S CA -0.540 57.767 58.200 0.179 0.000 0.996 200 S CB 0.789 64.097 63.200 0.179 0.000 1.054 200 S HN 0.085 nan 8.310 nan 0.000 0.561 201 D N 0.831 121.256 120.400 0.042 0.000 2.116 201 D HA -0.084 4.556 4.640 -0.001 0.000 0.193 201 D C 2.130 178.459 176.300 0.048 0.000 0.998 201 D CA 1.262 55.281 54.000 0.032 0.000 0.836 201 D CB -0.173 40.626 40.800 -0.002 0.000 0.951 201 D HN 0.396 nan 8.370 nan 0.000 0.449 202 R N 0.415 120.925 120.500 0.017 0.000 2.211 202 R HA -0.085 4.255 4.340 -0.001 0.000 0.240 202 R C 2.239 178.645 176.300 0.178 0.000 1.144 202 R CA 0.946 57.091 56.100 0.074 0.000 0.992 202 R CB -1.176 29.086 30.300 -0.063 0.000 0.869 202 R HN 0.282 nan 8.270 nan 0.000 0.462 203 G N 1.482 110.376 108.800 0.157 0.000 2.556 203 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 203 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 203 G C 0.858 175.834 174.900 0.128 0.000 1.156 203 G CA 0.659 45.847 45.100 0.148 0.000 0.766 203 G HN 0.328 nan 8.290 nan 0.000 0.583 204 I N 2.022 122.656 120.570 0.106 0.000 2.502 204 I HA 0.262 4.432 4.170 -0.001 0.000 0.276 204 I C -2.537 173.642 176.117 0.103 0.000 1.057 204 I CA -2.121 59.237 61.300 0.096 0.000 1.163 204 I CB 2.345 40.388 38.000 0.071 0.000 1.288 204 I HN -0.086 nan 8.210 nan 0.000 0.479 205 P HA 0.030 nan 4.420 nan 0.000 0.271 205 P C -0.496 176.875 177.300 0.118 0.000 1.218 205 P CA -0.192 62.984 63.100 0.127 0.000 0.780 205 P CB 0.665 32.447 31.700 0.137 0.000 0.901 206 D N 1.730 122.222 120.400 0.154 0.000 2.558 206 D HA 0.415 5.054 4.640 -0.001 0.000 0.221 206 D C 0.661 177.073 176.300 0.187 0.000 1.143 206 D CA 0.620 54.751 54.000 0.217 0.000 1.010 206 D CB -1.034 39.880 40.800 0.189 0.000 1.068 206 D HN 0.608 nan 8.370 nan 0.000 0.511 207 G N 2.461 111.261 108.800 0.002 0.000 2.610 207 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.304 207 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.304 207 G C 0.425 175.094 174.900 -0.385 0.000 1.309 207 G CA -0.568 44.355 45.100 -0.294 0.000 0.906 207 G HN 0.463 nan 8.290 nan 0.000 0.521 208 H N 0.295 119.153 119.070 -0.354 0.000 2.595 208 H HA 0.120 4.676 4.556 -0.001 0.000 0.265 208 H C 2.595 177.615 175.328 -0.514 0.000 0.953 208 H CA 0.946 56.613 56.048 -0.636 0.000 1.197 208 H CB 0.423 29.339 29.762 -1.411 0.000 1.438 208 H HN 0.460 nan 8.280 nan 0.000 0.531 209 R N 0.408 120.700 120.500 -0.346 0.000 2.275 209 R HA 0.009 4.348 4.340 -0.001 0.000 0.199 209 R C 0.194 176.188 176.300 -0.510 0.000 0.989 209 R CA 0.394 56.244 56.100 -0.416 0.000 1.016 209 R CB 0.264 30.228 30.300 -0.561 0.000 0.918 209 R HN 0.312 nan 8.270 nan 0.000 0.473 210 H N 0.551 119.605 119.070 -0.028 0.000 2.490 210 H HA 0.247 4.802 4.556 -0.001 0.000 0.285 210 H C 0.141 175.530 175.328 0.101 0.000 1.127 210 H CA 0.005 56.056 56.048 0.006 0.000 0.993 210 H CB -0.038 29.723 29.762 -0.002 0.000 1.653 210 H HN 0.182 nan 8.280 nan 0.000 0.557 211 M N -1.528 118.229 119.600 0.261 0.000 2.593 211 M HA 0.536 5.016 4.480 -0.001 0.000 0.290 211 M C -1.321 175.297 176.300 0.530 0.000 1.244 211 M CA -1.049 54.468 55.300 0.360 0.000 0.857 211 M CB 2.634 35.438 32.600 0.340 0.000 1.738 211 M HN -0.314 nan 8.290 nan 0.000 0.461 212 D N 0.959 121.656 120.400 0.495 0.000 2.277 212 D HA 0.608 5.248 4.640 -0.001 0.000 0.250 212 D C -0.412 175.952 176.300 0.108 0.000 1.032 212 D CA 0.006 54.223 54.000 0.361 0.000 0.947 212 D CB 2.033 42.926 40.800 0.154 0.000 1.159 212 D HN 0.869 nan 8.370 nan 0.000 0.460 213 G N 0.213 108.591 108.800 -0.704 0.000 2.367 213 G HA2 0.504 4.463 3.960 -0.001 0.000 0.314 213 G HA3 0.504 4.463 3.960 -0.001 0.000 0.314 213 G C -1.399 172.402 174.900 -1.831 0.000 1.130 213 G CA -0.314 43.670 45.100 -1.860 0.000 0.864 213 G HN 0.314 nan 8.290 nan 0.000 0.486 214 Y N 0.435 120.297 120.300 -0.730 0.000 2.354 214 Y HA 0.380 4.929 4.550 -0.001 0.000 0.330 214 Y C 1.277 177.118 175.900 -0.098 0.000 1.011 214 Y CA -0.350 57.581 58.100 -0.282 0.000 1.099 214 Y CB 2.490 40.860 38.460 -0.151 0.000 1.179 214 Y HN 0.656 nan 8.280 nan 0.000 0.442 215 G N 0.692 109.591 108.800 0.165 0.000 2.479 215 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.220 215 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.220 215 G C 1.393 176.437 174.900 0.239 0.000 1.115 215 G CA 1.352 46.593 45.100 0.236 0.000 0.757 215 G HN 0.811 nan 8.290 nan 0.000 0.560 216 S N -1.234 114.508 115.700 0.071 0.000 2.557 216 S HA -0.289 4.181 4.470 -0.001 0.000 0.240 216 S C 1.067 175.550 174.600 -0.196 0.000 1.210 216 S CA 1.287 59.411 58.200 -0.128 0.000 2.526 216 S CB -1.840 61.196 63.200 -0.272 0.000 1.373 216 S HN 0.664 nan 8.310 nan 0.000 0.497 217 H N 1.533 120.576 119.070 -0.045 0.000 2.703 217 H HA 0.336 4.891 4.556 -0.001 0.000 0.377 217 H C 0.578 175.668 175.328 -0.396 0.000 1.392 217 H CA 1.102 56.969 56.048 -0.301 0.000 1.458 217 H CB -0.182 29.229 29.762 -0.586 0.000 1.529 217 H HN 0.493 nan 8.280 nan 0.000 0.619 218 T N 1.641 116.006 114.554 -0.315 0.000 2.882 218 T HA 0.377 4.726 4.350 -0.001 0.000 0.287 218 T C -0.141 174.306 174.700 -0.422 0.000 0.992 218 T CA -0.219 61.715 62.100 -0.277 0.000 1.076 218 T CB 0.291 69.130 68.868 -0.047 0.000 0.961 218 T HN 0.217 nan 8.240 nan 0.000 0.490 219 F N 0.691 120.643 119.950 0.004 0.000 2.835 219 F HA 0.672 5.198 4.527 -0.001 0.000 0.373 219 F C 0.354 176.276 175.800 0.202 0.000 1.209 219 F CA -1.175 56.888 58.000 0.105 0.000 1.082 219 F CB 1.311 40.414 39.000 0.171 0.000 1.472 219 F HN 0.204 nan 8.300 nan 0.000 0.519 220 K N 1.083 121.733 120.400 0.417 0.000 2.468 220 K HA 0.680 4.999 4.320 -0.001 0.000 0.252 220 K C -2.045 174.661 176.600 0.178 0.000 0.932 220 K CA -0.443 56.029 56.287 0.309 0.000 0.794 220 K CB 1.855 34.538 32.500 0.305 0.000 1.241 220 K HN 0.578 nan 8.250 nan 0.000 0.428 221 L N 3.607 124.889 121.223 0.099 0.000 2.365 221 L HA 0.571 4.910 4.340 -0.001 0.000 0.273 221 L C -0.930 175.968 176.870 0.046 0.000 1.000 221 L CA -1.174 53.707 54.840 0.068 0.000 0.819 221 L CB 2.137 44.228 42.059 0.053 0.000 1.284 221 L HN 0.315 nan 8.230 nan 0.000 0.418 222 V N 1.452 121.391 119.914 0.042 0.000 2.604 222 V HA 0.451 4.570 4.120 -0.001 0.000 0.305 222 V C -0.557 175.561 176.094 0.041 0.000 1.043 222 V CA -0.893 61.422 62.300 0.026 0.000 0.888 222 V CB 1.911 33.754 31.823 0.033 0.000 0.995 222 V HN 0.896 nan 8.190 nan 0.000 0.429 223 N N 2.839 121.558 118.700 0.031 0.000 2.485 223 N HA 0.584 5.323 4.740 -0.001 0.000 0.280 223 N C 0.803 176.323 175.510 0.016 0.000 1.205 223 N CA -0.271 52.792 53.050 0.023 0.000 0.959 223 N CB 1.193 39.679 38.487 -0.001 0.000 1.206 223 N HN 0.662 nan 8.380 nan 0.000 0.545 224 A N -1.030 121.796 122.820 0.010 0.000 2.272 224 A HA -0.106 4.213 4.320 -0.001 0.000 0.213 224 A C 0.488 178.075 177.584 0.004 0.000 1.183 224 A CA 1.032 53.073 52.037 0.006 0.000 0.719 224 A CB -0.606 18.398 19.000 0.005 0.000 0.771 224 A HN 0.685 nan 8.150 nan 0.000 0.484 225 D N -1.758 118.645 120.400 0.003 0.000 2.479 225 D HA 0.284 4.923 4.640 -0.001 0.000 0.218 225 D C 1.282 177.588 176.300 0.009 0.000 1.177 225 D CA 0.786 54.787 54.000 0.001 0.000 0.830 225 D CB 0.376 41.172 40.800 -0.008 0.000 1.014 225 D HN 0.472 nan 8.370 nan 0.000 0.503 226 G N 1.792 110.607 108.800 0.024 0.000 2.189 226 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.267 226 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.267 226 G C 0.077 175.022 174.900 0.075 0.000 0.975 226 G CA 0.122 45.256 45.100 0.057 0.000 0.644 226 G HN 0.367 nan 8.290 nan 0.000 0.537 227 E N 0.820 121.034 120.200 0.024 0.000 2.180 227 E HA 0.608 4.957 4.350 -0.001 0.000 0.283 227 E C 0.625 177.205 176.600 -0.033 0.000 1.061 227 E CA 0.268 56.666 56.400 -0.003 0.000 0.861 227 E CB 1.217 30.912 29.700 -0.009 0.000 1.056 227 E HN 0.637 nan 8.360 nan 0.000 0.407 228 A N 3.012 125.743 122.820 -0.148 0.000 2.279 228 A HA 0.740 5.060 4.320 -0.001 0.000 0.303 228 A C -0.308 177.331 177.584 0.093 0.000 1.108 228 A CA -0.607 51.313 52.037 -0.195 0.000 0.830 228 A CB 1.076 19.566 19.000 -0.850 0.000 1.106 228 A HN 0.613 nan 8.150 nan 0.000 0.493 229 V N -1.051 118.909 119.914 0.076 0.000 3.077 229 V HA 0.672 4.792 4.120 -0.001 0.000 0.299 229 V C -1.615 174.417 176.094 -0.103 0.000 1.276 229 V CA -1.018 61.280 62.300 -0.004 0.000 0.993 229 V CB 0.847 32.742 31.823 0.120 0.000 1.076 229 V HN 0.822 nan 8.190 nan 0.000 0.434 230 Y N 2.841 123.100 120.300 -0.069 0.000 2.340 230 Y HA 0.886 5.436 4.550 -0.001 0.000 0.327 230 Y C 0.942 176.939 175.900 0.161 0.000 1.321 230 Y CA -0.036 58.083 58.100 0.032 0.000 1.433 230 Y CB 1.275 39.747 38.460 0.020 0.000 1.373 230 Y HN 1.394 nan 8.280 nan 0.000 0.538 231 C N -1.139 118.374 119.300 0.355 0.000 3.165 231 C HA 0.694 5.153 4.460 -0.001 0.000 0.345 231 C C -1.962 172.688 174.990 -0.567 0.000 1.367 231 C CA -1.430 57.542 59.018 -0.076 0.000 1.205 231 C CB 1.571 29.157 27.740 -0.257 0.000 1.447 231 C HN 0.717 nan 8.230 nan 0.000 0.451 232 K N 0.477 120.438 120.400 -0.731 0.000 2.422 232 K HA 0.690 5.010 4.320 -0.001 0.000 0.251 232 K C -1.751 174.465 176.600 -0.640 0.000 0.933 232 K CA -0.155 55.716 56.287 -0.693 0.000 0.798 232 K CB 1.772 33.746 32.500 -0.876 0.000 1.238 232 K HN 0.699 nan 8.250 nan 0.000 0.428 233 F N 2.096 121.841 119.950 -0.342 0.000 2.421 233 F HA 0.362 4.888 4.527 -0.001 0.000 0.337 233 F C 0.678 176.268 175.800 -0.350 0.000 1.105 233 F CA -0.204 57.654 58.000 -0.238 0.000 1.049 233 F CB 1.059 39.955 39.000 -0.172 0.000 1.139 233 F HN 0.243 nan 8.300 nan 0.000 0.479 234 H N 3.133 122.395 119.070 0.320 0.000 2.771 234 H HA 0.323 4.879 4.556 -0.001 0.000 0.361 234 H C -1.553 173.960 175.328 0.307 0.000 1.108 234 H CA -0.762 55.384 56.048 0.165 0.000 1.201 234 H CB 2.031 31.910 29.762 0.195 0.000 1.681 234 H HN 0.564 nan 8.280 nan 0.000 0.534 235 Y N 0.262 120.545 120.300 -0.029 0.000 2.344 235 Y HA 0.379 4.929 4.550 -0.001 0.000 0.328 235 Y C -0.432 175.576 175.900 0.181 0.000 1.067 235 Y CA -1.302 56.806 58.100 0.014 0.000 1.247 235 Y CB 0.528 38.912 38.460 -0.128 0.000 1.113 235 Y HN 0.158 nan 8.280 nan 0.000 0.465 236 K N 1.423 122.008 120.400 0.309 0.000 2.185 236 K HA 0.298 4.618 4.320 -0.001 0.000 0.271 236 K C 0.193 176.930 176.600 0.229 0.000 1.013 236 K CA -0.570 55.888 56.287 0.284 0.000 0.943 236 K CB 1.884 34.579 32.500 0.324 0.000 0.998 236 K HN 0.798 nan 8.250 nan 0.000 0.468 237 T N 0.892 115.492 114.554 0.078 0.000 2.901 237 T HA 0.014 4.363 4.350 -0.001 0.000 0.301 237 T C 0.552 175.140 174.700 -0.186 0.000 1.012 237 T CA -0.309 61.593 62.100 -0.331 0.000 1.135 237 T CB 0.260 68.996 68.868 -0.220 0.000 0.936 237 T HN 0.326 nan 8.240 nan 0.000 0.539 238 D N 2.308 122.536 120.400 -0.286 0.000 2.323 238 D HA -0.027 4.613 4.640 -0.001 0.000 0.209 238 D C 1.823 178.067 176.300 -0.094 0.000 0.973 238 D CA 0.526 54.455 54.000 -0.117 0.000 0.874 238 D CB 0.319 41.063 40.800 -0.092 0.000 0.930 238 D HN 0.704 nan 8.370 nan 0.000 0.521 239 Q N 0.567 120.276 119.800 -0.151 0.000 2.320 239 Q HA 0.266 4.605 4.340 -0.001 0.000 0.201 239 Q C 0.945 177.004 176.000 0.099 0.000 0.910 239 Q CA 0.166 55.957 55.803 -0.019 0.000 0.946 239 Q CB 0.099 28.809 28.738 -0.046 0.000 1.062 239 Q HN 0.035 nan 8.270 nan 0.000 0.503 240 G N 1.825 110.654 108.800 0.048 0.000 2.757 240 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 240 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 240 G C -0.701 174.276 174.900 0.129 0.000 1.452 240 G CA -0.618 44.526 45.100 0.073 0.000 0.922 240 G HN 0.240 nan 8.290 nan 0.000 0.588 241 I N 1.292 121.921 120.570 0.099 0.000 2.505 241 I HA 0.346 4.515 4.170 -0.001 0.000 0.287 241 I C 0.820 176.964 176.117 0.045 0.000 1.104 241 I CA 0.770 62.140 61.300 0.116 0.000 1.387 241 I CB 1.113 39.182 38.000 0.114 0.000 1.404 241 I HN 0.552 nan 8.210 nan 0.000 0.528 242 K N 6.507 126.937 120.400 0.051 0.000 2.613 242 K HA 0.456 4.776 4.320 -0.001 0.000 0.248 242 K C -0.858 175.764 176.600 0.037 0.000 0.959 242 K CA -0.487 55.763 56.287 -0.063 0.000 0.855 242 K CB 0.842 33.108 32.500 -0.390 0.000 1.143 242 K HN 0.637 nan 8.250 nan 0.000 0.437 243 N N 2.944 121.665 118.700 0.035 0.000 2.478 243 N HA 0.448 5.188 4.740 -0.001 0.000 0.275 243 N C -0.843 174.694 175.510 0.045 0.000 1.221 243 N CA -0.860 52.227 53.050 0.061 0.000 0.979 243 N CB 1.156 39.678 38.487 0.058 0.000 1.202 243 N HN 0.194 nan 8.380 nan 0.000 0.564 244 L N 0.740 121.994 121.223 0.053 0.000 2.325 244 L HA 0.351 4.690 4.340 -0.001 0.000 0.278 244 L C 0.522 177.406 176.870 0.023 0.000 1.023 244 L CA -0.701 54.157 54.840 0.030 0.000 0.811 244 L CB 1.710 43.785 42.059 0.027 0.000 1.249 244 L HN 0.635 nan 8.230 nan 0.000 0.431 245 S N 1.327 117.031 115.700 0.008 0.000 2.585 245 S HA 0.108 4.578 4.470 -0.001 0.000 0.273 245 S C 1.124 175.737 174.600 0.022 0.000 1.339 245 S CA -0.727 57.481 58.200 0.014 0.000 1.028 245 S CB 1.469 64.672 63.200 0.005 0.000 0.906 245 S HN 0.368 nan 8.310 nan 0.000 0.528 246 V N 2.857 122.795 119.914 0.040 0.000 2.392 246 V HA -0.207 3.912 4.120 -0.001 0.000 0.249 246 V C 2.674 178.795 176.094 0.045 0.000 1.059 246 V CA 2.516 64.849 62.300 0.056 0.000 1.051 246 V CB -1.312 30.559 31.823 0.080 0.000 0.658 246 V HN 1.043 nan 8.190 nan 0.000 0.455 247 E N -0.264 119.957 120.200 0.034 0.000 2.060 247 E HA -0.192 4.157 4.350 -0.001 0.000 0.189 247 E C 1.731 178.334 176.600 0.004 0.000 0.974 247 E CA 1.239 57.656 56.400 0.028 0.000 0.808 247 E CB -0.514 29.202 29.700 0.027 0.000 0.768 247 E HN 0.517 nan 8.360 nan 0.000 0.453 248 D N 1.726 122.117 120.400 -0.014 0.000 2.154 248 D HA -0.227 4.412 4.640 -0.001 0.000 0.190 248 D C 2.032 178.280 176.300 -0.087 0.000 1.003 248 D CA 2.527 56.496 54.000 -0.052 0.000 0.849 248 D CB -0.300 40.469 40.800 -0.051 0.000 0.942 248 D HN 0.401 nan 8.370 nan 0.000 0.446 249 A N 0.371 123.153 122.820 -0.063 0.000 1.969 249 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 249 A C 2.238 179.796 177.584 -0.044 0.000 1.169 249 A CA 1.962 53.955 52.037 -0.074 0.000 0.635 249 A CB -0.853 18.136 19.000 -0.018 0.000 0.810 249 A HN 0.246 nan 8.150 nan 0.000 0.445 250 A N 1.035 123.855 122.820 0.000 0.000 1.892 250 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 250 A C 2.236 179.862 177.584 0.069 0.000 1.188 250 A CA 2.113 54.177 52.037 0.044 0.000 0.631 250 A CB -0.529 18.508 19.000 0.061 0.000 0.822 250 A HN 0.758 nan 8.150 nan 0.000 0.447 251 R N -0.666 119.843 120.500 0.015 0.000 2.055 251 R HA 0.151 4.491 4.340 -0.001 0.000 0.226 251 R C 2.032 178.117 176.300 -0.358 0.000 1.135 251 R CA 1.210 57.272 56.100 -0.064 0.000 0.959 251 R CB -0.891 29.381 30.300 -0.046 0.000 0.854 251 R HN 0.345 nan 8.270 nan 0.000 0.431 252 L N 1.209 122.275 121.223 -0.262 0.000 2.064 252 L HA -0.298 4.042 4.340 -0.001 0.000 0.216 252 L C 2.870 179.608 176.870 -0.220 0.000 1.077 252 L CA 1.646 56.305 54.840 -0.302 0.000 0.766 252 L CB -0.730 41.091 42.059 -0.396 0.000 0.890 252 L HN 0.544 nan 8.230 nan 0.000 0.435 253 A N 0.045 122.793 122.820 -0.119 0.000 1.896 253 A HA -0.314 4.006 4.320 -0.001 0.000 0.220 253 A C 2.069 179.657 177.584 0.007 0.000 1.206 253 A CA 2.440 54.468 52.037 -0.015 0.000 0.647 253 A CB -1.063 17.968 19.000 0.053 0.000 0.828 253 A HN 0.775 nan 8.150 nan 0.000 0.455 254 H N -2.420 116.645 119.070 -0.008 0.000 2.592 254 H HA 0.249 4.805 4.556 -0.001 0.000 0.265 254 H C 1.440 176.766 175.328 -0.004 0.000 0.955 254 H CA 0.668 56.715 56.048 -0.002 0.000 1.175 254 H CB -0.087 29.674 29.762 -0.001 0.000 1.433 254 H HN 0.561 nan 8.280 nan 0.000 0.537 255 E N 0.818 120.670 120.200 -0.580 0.000 2.016 255 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 255 E C -0.055 176.463 176.600 -0.137 0.000 0.985 255 E CA 0.885 57.064 56.400 -0.368 0.000 0.802 255 E CB 0.263 29.740 29.700 -0.373 0.000 0.762 255 E HN 0.307 nan 8.360 nan 0.000 0.448 256 D N -0.632 119.705 120.400 -0.105 0.000 2.364 256 D HA 0.104 4.744 4.640 -0.001 0.000 0.251 256 D C -2.152 174.170 176.300 0.037 0.000 1.282 256 D CA -1.848 52.150 54.000 -0.003 0.000 0.927 256 D CB 1.230 42.065 40.800 0.059 0.000 1.267 256 D HN -0.155 nan 8.370 nan 0.000 0.531 257 P HA -0.004 nan 4.420 nan 0.000 0.231 257 P C 0.075 177.424 177.300 0.082 0.000 1.158 257 P CA 0.608 63.742 63.100 0.055 0.000 0.763 257 P CB 0.573 32.301 31.700 0.046 0.000 0.805 258 D N -2.119 118.334 120.400 0.087 0.000 2.424 258 D HA 0.010 4.649 4.640 -0.001 0.000 0.220 258 D C 1.363 177.736 176.300 0.123 0.000 1.150 258 D CA -0.601 53.452 54.000 0.088 0.000 0.831 258 D CB -0.636 40.187 40.800 0.038 0.000 0.981 258 D HN 0.007 nan 8.370 nan 0.000 0.500 259 Y N 2.359 122.661 120.300 0.005 0.000 2.062 259 Y HA -0.334 4.216 4.550 -0.001 0.000 0.273 259 Y C 2.287 178.184 175.900 -0.006 0.000 1.206 259 Y CA 2.299 60.395 58.100 -0.007 0.000 1.125 259 Y CB -0.663 37.780 38.460 -0.028 0.000 0.951 259 Y HN 0.103 nan 8.280 nan 0.000 0.501 260 G N 0.426 109.176 108.800 -0.084 0.000 2.491 260 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 260 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 260 G C 1.696 176.614 174.900 0.030 0.000 1.180 260 G CA 1.142 46.102 45.100 -0.233 0.000 0.774 260 G HN 0.394 nan 8.290 nan 0.000 0.562 261 L N 0.657 121.969 121.223 0.148 0.000 1.997 261 L HA -0.153 4.186 4.340 -0.001 0.000 0.216 261 L C 2.864 179.813 176.870 0.131 0.000 1.074 261 L CA 2.361 57.302 54.840 0.168 0.000 0.763 261 L CB -1.159 40.962 42.059 0.103 0.000 0.890 261 L HN 0.320 nan 8.230 nan 0.000 0.434 262 R N 0.178 120.708 120.500 0.051 0.000 2.082 262 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 262 R C 2.248 178.579 176.300 0.050 0.000 1.136 262 R CA 2.103 58.235 56.100 0.053 0.000 0.935 262 R CB -0.640 29.677 30.300 0.028 0.000 0.842 262 R HN 0.401 nan 8.270 nan 0.000 0.430 263 D N -0.179 120.150 120.400 -0.119 0.000 2.126 263 D HA -0.214 4.425 4.640 -0.001 0.000 0.190 263 D C 1.840 178.125 176.300 -0.026 0.000 1.001 263 D CA 1.781 55.684 54.000 -0.162 0.000 0.841 263 D CB -0.096 40.450 40.800 -0.423 0.000 0.949 263 D HN 0.246 nan 8.370 nan 0.000 0.446 264 L N 0.058 121.301 121.223 0.034 0.000 2.083 264 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 264 L C 2.237 179.205 176.870 0.162 0.000 1.083 264 L CA 1.412 56.318 54.840 0.109 0.000 0.752 264 L CB -1.052 41.126 42.059 0.198 0.000 0.899 264 L HN 0.060 nan 8.230 nan 0.000 0.433 265 F N 0.503 120.504 119.950 0.085 0.000 2.014 265 F HA -0.245 4.281 4.527 -0.001 0.000 0.295 265 F C 2.397 178.254 175.800 0.095 0.000 1.145 265 F CA 2.010 60.074 58.000 0.107 0.000 1.178 265 F CB -0.431 38.628 39.000 0.098 0.000 0.972 265 F HN 0.194 nan 8.300 nan 0.000 0.476 266 N N 0.919 119.783 118.700 0.273 0.000 2.192 266 N HA -0.233 4.507 4.740 -0.001 0.000 0.188 266 N C 1.847 177.378 175.510 0.035 0.000 1.013 266 N CA 1.329 54.471 53.050 0.152 0.000 0.863 266 N CB -0.883 37.699 38.487 0.159 0.000 0.990 266 N HN 0.449 nan 8.380 nan 0.000 0.430 267 A N 1.627 124.461 122.820 0.023 0.000 1.841 267 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 267 A C 2.342 179.919 177.584 -0.013 0.000 1.199 267 A CA 1.220 53.254 52.037 -0.005 0.000 0.621 267 A CB -0.824 18.174 19.000 -0.002 0.000 0.835 267 A HN 0.227 nan 8.150 nan 0.000 0.445 268 I N -0.318 120.265 120.570 0.022 0.000 2.394 268 I HA -0.228 3.942 4.170 -0.001 0.000 0.251 268 I C 2.793 178.932 176.117 0.037 0.000 1.136 268 I CA 0.864 62.238 61.300 0.122 0.000 1.425 268 I CB -0.255 37.798 38.000 0.090 0.000 1.079 268 I HN 0.380 nan 8.210 nan 0.000 0.425 269 A N 0.365 123.113 122.820 -0.120 0.000 2.067 269 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 269 A C 2.031 179.608 177.584 -0.012 0.000 1.158 269 A CA 1.885 53.858 52.037 -0.107 0.000 0.661 269 A CB -0.777 18.144 19.000 -0.132 0.000 0.801 269 A HN 0.500 nan 8.150 nan 0.000 0.452 270 T N -5.170 109.361 114.554 -0.038 0.000 3.214 270 T HA 0.454 4.804 4.350 -0.001 0.000 0.264 270 T C 1.181 175.787 174.700 -0.157 0.000 1.012 270 T CA 0.872 62.939 62.100 -0.055 0.000 0.901 270 T CB 0.061 68.909 68.868 -0.033 0.000 1.070 270 T HN 1.564 nan 8.240 nan 0.000 0.561 271 G N 2.103 110.733 108.800 -0.283 0.000 2.184 271 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.264 271 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.264 271 G C 0.456 174.798 174.900 -0.930 0.000 0.975 271 G CA 0.096 44.799 45.100 -0.662 0.000 0.642 271 G HN 0.596 nan 8.290 nan 0.000 0.536 272 N N 0.659 119.038 118.700 -0.535 0.000 2.802 272 N HA 0.229 4.968 4.740 -0.001 0.000 0.288 272 N C 0.015 175.397 175.510 -0.214 0.000 1.268 272 N CA -0.351 52.498 53.050 -0.335 0.000 1.035 272 N CB -0.239 38.155 38.487 -0.154 0.000 1.353 272 N HN 0.361 nan 8.380 nan 0.000 0.522 273 Y N 1.045 121.347 120.300 0.003 0.000 2.810 273 Y HA 0.112 4.662 4.550 -0.001 0.000 0.332 273 Y C -1.395 174.502 175.900 -0.006 0.000 1.243 273 Y CA -1.691 56.415 58.100 0.010 0.000 1.537 273 Y CB -0.667 37.808 38.460 0.024 0.000 1.265 273 Y HN 0.281 nan 8.280 nan 0.000 0.572 274 P HA 0.395 nan 4.420 nan 0.000 0.279 274 P C -0.877 176.448 177.300 0.041 0.000 1.282 274 P CA -0.571 62.514 63.100 -0.025 0.000 0.788 274 P CB 1.599 33.221 31.700 -0.130 0.000 1.139 275 S N -2.646 112.957 115.700 -0.161 0.000 2.567 275 S HA 0.611 5.080 4.470 -0.001 0.000 0.270 275 S C -1.727 172.856 174.600 -0.029 0.000 1.152 275 S CA -0.862 57.392 58.200 0.090 0.000 0.835 275 S CB 1.165 64.412 63.200 0.078 0.000 1.115 275 S HN 0.548 nan 8.310 nan 0.000 0.459 276 W N 0.510 121.892 121.300 0.137 0.000 2.936 276 W HA 0.486 5.145 4.660 -0.001 0.000 0.338 276 W C -0.963 175.610 176.519 0.090 0.000 1.121 276 W CA -0.720 56.721 57.345 0.161 0.000 1.209 276 W CB 2.633 32.261 29.460 0.280 0.000 1.420 276 W HN 0.640 nan 8.180 nan 0.000 0.516 277 T N 3.692 118.376 114.554 0.217 0.000 2.770 277 T HA 0.237 4.587 4.350 -0.001 0.000 0.297 277 T C -0.359 174.204 174.700 -0.229 0.000 0.997 277 T CA -0.482 61.589 62.100 -0.048 0.000 0.949 277 T CB 0.709 69.457 68.868 -0.199 0.000 0.941 277 T HN 0.121 nan 8.240 nan 0.000 0.457 278 L N 5.259 126.431 121.223 -0.086 0.000 2.380 278 L HA 0.467 4.807 4.340 -0.001 0.000 0.273 278 L C -1.255 175.490 176.870 -0.208 0.000 1.138 278 L CA 0.150 54.985 54.840 -0.009 0.000 0.832 278 L CB -0.169 42.002 42.059 0.186 0.000 1.124 278 L HN 0.528 nan 8.230 nan 0.000 0.454 279 Y N 4.665 125.105 120.300 0.232 0.000 2.665 279 Y HA 0.741 5.290 4.550 -0.001 0.000 0.336 279 Y C -0.190 175.792 175.900 0.137 0.000 1.085 279 Y CA -1.038 57.157 58.100 0.160 0.000 1.096 279 Y CB 1.532 40.097 38.460 0.175 0.000 1.301 279 Y HN 0.545 nan 8.280 nan 0.000 0.493 280 I N -1.186 119.533 120.570 0.248 0.000 2.722 280 I HA 0.535 4.705 4.170 -0.001 0.000 0.292 280 I C -1.756 174.373 176.117 0.020 0.000 1.267 280 I CA -1.018 60.281 61.300 -0.002 0.000 1.036 280 I CB 2.342 40.201 38.000 -0.235 0.000 1.281 280 I HN 0.478 nan 8.210 nan 0.000 0.423 281 Q N 4.035 123.844 119.800 0.016 0.000 2.290 281 Q HA 0.656 4.995 4.340 -0.001 0.000 0.259 281 Q C -1.124 174.956 176.000 0.134 0.000 0.941 281 Q CA -0.926 54.962 55.803 0.142 0.000 0.912 281 Q CB 3.155 32.061 28.738 0.281 0.000 1.244 281 Q HN 0.593 nan 8.270 nan 0.000 0.441 282 V N 4.143 124.119 119.914 0.103 0.000 2.459 282 V HA 0.482 4.601 4.120 -0.001 0.000 0.295 282 V C -0.437 175.743 176.094 0.143 0.000 1.029 282 V CA -0.509 61.810 62.300 0.030 0.000 0.874 282 V CB 1.718 33.320 31.823 -0.369 0.000 0.985 282 V HN 0.772 nan 8.190 nan 0.000 0.438 283 M N 5.096 124.743 119.600 0.078 0.000 2.263 283 M HA 0.490 4.969 4.480 -0.001 0.000 0.295 283 M C 0.055 176.299 176.300 -0.094 0.000 1.028 283 M CA -0.376 54.813 55.300 -0.184 0.000 0.921 283 M CB 2.146 34.116 32.600 -1.050 0.000 1.601 283 M HN 0.828 nan 8.290 nan 0.000 0.440 284 T N 0.751 115.292 114.554 -0.022 0.000 2.788 284 T HA 0.301 4.650 4.350 -0.001 0.000 0.287 284 T C 0.696 175.378 174.700 -0.029 0.000 1.007 284 T CA -0.326 61.788 62.100 0.025 0.000 1.005 284 T CB 0.495 69.419 68.868 0.093 0.000 1.012 284 T HN 0.553 nan 8.240 nan 0.000 0.530 285 F N 0.556 120.437 119.950 -0.114 0.000 2.293 285 F HA -0.009 4.517 4.527 -0.001 0.000 0.300 285 F C 2.896 178.696 175.800 0.001 0.000 1.086 285 F CA 1.182 59.135 58.000 -0.078 0.000 1.375 285 F CB -0.562 38.370 39.000 -0.114 0.000 1.045 285 F HN 0.597 nan 8.300 nan 0.000 0.516 286 S N -0.598 115.199 115.700 0.162 0.000 2.357 286 S HA -0.162 4.308 4.470 -0.001 0.000 0.221 286 S C 1.840 176.487 174.600 0.078 0.000 1.031 286 S CA 0.993 59.255 58.200 0.104 0.000 0.982 286 S CB -0.482 62.763 63.200 0.076 0.000 0.853 286 S HN 0.363 nan 8.310 nan 0.000 0.458 287 E N 1.597 121.836 120.200 0.065 0.000 2.058 287 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 287 E C 2.257 178.872 176.600 0.025 0.000 0.997 287 E CA 1.120 57.565 56.400 0.075 0.000 0.801 287 E CB -0.323 29.439 29.700 0.103 0.000 0.746 287 E HN 0.555 nan 8.360 nan 0.000 0.450 288 A N 0.517 123.285 122.820 -0.087 0.000 2.019 288 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 288 A C 1.940 179.526 177.584 0.003 0.000 1.164 288 A CA 1.603 53.535 52.037 -0.175 0.000 0.644 288 A CB -0.385 18.533 19.000 -0.137 0.000 0.805 288 A HN 0.214 nan 8.150 nan 0.000 0.449 289 E N 0.101 120.340 120.200 0.065 0.000 2.031 289 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 289 E C 1.948 178.589 176.600 0.069 0.000 0.994 289 E CA 1.766 58.215 56.400 0.083 0.000 0.800 289 E CB -0.279 29.485 29.700 0.107 0.000 0.752 289 E HN 0.803 nan 8.360 nan 0.000 0.447 290 I N -1.581 119.031 120.570 0.070 0.000 2.406 290 I HA 0.010 4.180 4.170 -0.001 0.000 0.249 290 I C 0.909 177.055 176.117 0.048 0.000 1.122 290 I CA -0.180 61.146 61.300 0.044 0.000 1.431 290 I CB -0.438 37.584 38.000 0.036 0.000 1.087 290 I HN -0.068 nan 8.210 nan 0.000 0.424 291 F N 5.019 124.928 119.950 -0.069 0.000 2.505 291 F HA -0.059 4.468 4.527 -0.001 0.000 0.370 291 F C -1.314 174.416 175.800 -0.117 0.000 1.009 291 F CA -1.026 56.920 58.000 -0.090 0.000 1.244 291 F CB 0.102 38.979 39.000 -0.205 0.000 0.925 291 F HN 0.018 nan 8.300 nan 0.000 0.590 292 P HA 0.003 nan 4.420 nan 0.000 0.240 292 P C -0.737 176.024 177.300 -0.898 0.000 1.190 292 P CA 0.820 63.404 63.100 -0.860 0.000 0.781 292 P CB -0.087 30.834 31.700 -1.299 0.000 0.931 293 F N -1.247 118.454 119.950 -0.414 0.000 2.575 293 F HA 0.460 4.987 4.527 -0.001 0.000 0.330 293 F C 0.603 176.463 175.800 0.101 0.000 1.056 293 F CA -2.957 54.981 58.000 -0.104 0.000 0.964 293 F CB -0.749 38.230 39.000 -0.036 0.000 1.258 293 F HN -0.351 nan 8.300 nan 0.000 0.484 294 N N 3.366 122.259 118.700 0.322 0.000 2.301 294 N HA -0.025 4.715 4.740 -0.001 0.000 0.267 294 N C -1.589 174.028 175.510 0.179 0.000 1.304 294 N CA -1.005 52.167 53.050 0.203 0.000 0.851 294 N CB 0.593 39.187 38.487 0.179 0.000 1.070 294 N HN 0.341 nan 8.380 nan 0.000 0.483 295 P HA -0.029 nan 4.420 nan 0.000 0.237 295 P C 0.163 177.158 177.300 -0.507 0.000 1.178 295 P CA 0.893 63.641 63.100 -0.588 0.000 0.766 295 P CB -0.016 30.987 31.700 -1.162 0.000 0.876 296 F N -0.945 119.011 119.950 0.009 0.000 2.678 296 F HA 0.252 4.779 4.527 -0.001 0.000 0.305 296 F C 0.945 176.752 175.800 0.011 0.000 1.090 296 F CA -1.232 56.740 58.000 -0.046 0.000 1.272 296 F CB -0.538 38.406 39.000 -0.094 0.000 1.060 296 F HN -0.160 nan 8.300 nan 0.000 0.576 297 D N 1.596 122.095 120.400 0.165 0.000 2.417 297 D HA -0.019 4.620 4.640 -0.001 0.000 0.250 297 D C 1.120 177.472 176.300 0.087 0.000 1.166 297 D CA 0.205 54.283 54.000 0.129 0.000 0.881 297 D CB 1.233 42.096 40.800 0.105 0.000 1.164 297 D HN 0.129 nan 8.370 nan 0.000 0.467 298 L N 4.189 125.462 121.223 0.084 0.000 2.478 298 L HA -0.013 4.327 4.340 -0.001 0.000 0.223 298 L C 2.067 178.939 176.870 0.004 0.000 1.140 298 L CA 1.331 56.194 54.840 0.037 0.000 0.842 298 L CB -0.482 41.624 42.059 0.077 0.000 0.953 298 L HN 0.594 nan 8.230 nan 0.000 0.452 299 T N -3.622 110.945 114.554 0.020 0.000 3.144 299 T HA 0.152 4.501 4.350 -0.001 0.000 0.249 299 T C 0.640 175.385 174.700 0.075 0.000 1.089 299 T CA -0.298 61.805 62.100 0.004 0.000 0.989 299 T CB -0.092 68.775 68.868 -0.002 0.000 0.992 299 T HN -0.007 nan 8.240 nan 0.000 0.540 300 K N 1.519 121.931 120.400 0.020 0.000 2.340 300 K HA 0.705 5.025 4.320 -0.001 0.000 0.244 300 K C -0.663 175.984 176.600 0.080 0.000 0.973 300 K CA -0.848 55.432 56.287 -0.013 0.000 0.828 300 K CB 2.454 34.864 32.500 -0.148 0.000 1.226 300 K HN 0.189 nan 8.250 nan 0.000 0.437 301 V N -2.030 117.982 119.914 0.162 0.000 2.841 301 V HA 0.579 4.698 4.120 -0.001 0.000 0.310 301 V C -1.273 175.075 176.094 0.423 0.000 1.090 301 V CA -1.102 61.319 62.300 0.201 0.000 0.930 301 V CB 1.494 33.413 31.823 0.160 0.000 1.014 301 V HN 0.569 nan 8.190 nan 0.000 0.425 302 W N 3.257 124.602 121.300 0.076 0.000 2.216 302 W HA 0.586 5.245 4.660 -0.001 0.000 0.326 302 W C -2.377 174.250 176.519 0.180 0.000 1.319 302 W CA -2.083 55.335 57.345 0.121 0.000 1.213 302 W CB -0.339 29.047 29.460 -0.124 0.000 1.171 302 W HN 0.427 nan 8.180 nan 0.000 0.557 303 P HA 0.163 nan 4.420 nan 0.000 0.290 303 P C 0.254 177.738 177.300 0.306 0.000 1.276 303 P CA -0.248 63.075 63.100 0.373 0.000 0.808 303 P CB 0.967 32.881 31.700 0.357 0.000 0.966 304 H N 1.697 120.891 119.070 0.207 0.000 2.390 304 H HA -0.136 4.420 4.556 -0.001 0.000 0.298 304 H C 2.210 177.596 175.328 0.096 0.000 1.106 304 H CA 2.293 58.419 56.048 0.130 0.000 1.297 304 H CB -1.132 28.660 29.762 0.051 0.000 1.375 304 H HN 0.598 nan 8.280 nan 0.000 0.509 305 G N 0.702 109.639 108.800 0.229 0.000 2.628 305 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.217 305 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.217 305 G C 1.160 176.074 174.900 0.025 0.000 1.240 305 G CA 1.664 46.829 45.100 0.109 0.000 0.792 305 G HN 0.429 nan 8.290 nan 0.000 0.593 306 D N -0.874 119.503 120.400 -0.037 0.000 2.091 306 D HA 0.037 4.677 4.640 -0.001 0.000 0.199 306 D C 0.210 176.232 176.300 -0.464 0.000 0.980 306 D CA 0.763 54.566 54.000 -0.328 0.000 0.831 306 D CB -0.072 40.413 40.800 -0.526 0.000 0.987 306 D HN 0.454 nan 8.370 nan 0.000 0.460 307 Y N 1.112 121.476 120.300 0.106 0.000 2.721 307 Y HA 0.328 4.877 4.550 -0.001 0.000 0.328 307 Y C -2.235 173.733 175.900 0.114 0.000 1.003 307 Y CA -2.915 55.248 58.100 0.106 0.000 1.275 307 Y CB 0.513 39.056 38.460 0.139 0.000 1.097 307 Y HN -0.081 nan 8.280 nan 0.000 0.514 308 P HA 0.016 nan 4.420 nan 0.000 0.272 308 P C -0.483 176.873 177.300 0.095 0.000 1.223 308 P CA -0.357 62.819 63.100 0.126 0.000 0.784 308 P CB 1.494 33.245 31.700 0.086 0.000 0.923 309 L N 2.892 124.136 121.223 0.034 0.000 2.360 309 L HA 0.165 4.504 4.340 -0.001 0.000 0.276 309 L C 0.534 177.389 176.870 -0.025 0.000 1.121 309 L CA 0.281 55.092 54.840 -0.048 0.000 0.845 309 L CB -0.600 41.292 42.059 -0.279 0.000 1.143 309 L HN 0.262 nan 8.230 nan 0.000 0.452 310 I N 6.439 127.060 120.570 0.085 0.000 2.460 310 I HA 0.412 4.581 4.170 -0.001 0.000 0.298 310 I C -2.124 174.178 176.117 0.309 0.000 0.989 310 I CA -2.008 59.378 61.300 0.143 0.000 1.173 310 I CB 1.460 39.514 38.000 0.090 0.000 1.338 310 I HN 0.464 nan 8.210 nan 0.000 0.456 311 P HA 0.220 nan 4.420 nan 0.000 0.287 311 P C 0.129 177.311 177.300 -0.197 0.000 1.281 311 P CA -0.124 63.007 63.100 0.051 0.000 0.781 311 P CB 1.355 32.891 31.700 -0.274 0.000 0.903 312 V N 2.295 122.147 119.914 -0.103 0.000 2.911 312 V HA 0.498 4.618 4.120 -0.001 0.000 0.237 312 V C 1.088 177.278 176.094 0.161 0.000 1.156 312 V CA 1.357 63.690 62.300 0.055 0.000 1.180 312 V CB -0.184 31.705 31.823 0.111 0.000 0.932 312 V HN 0.805 nan 8.190 nan 0.000 0.483 313 G N -0.508 108.388 108.800 0.161 0.000 2.428 313 G HA2 0.460 4.420 3.960 -0.001 0.000 0.304 313 G HA3 0.460 4.420 3.960 -0.001 0.000 0.304 313 G C -2.026 172.974 174.900 0.168 0.000 1.303 313 G CA -0.555 44.633 45.100 0.147 0.000 0.825 313 G HN -0.104 nan 8.290 nan 0.000 0.484 314 K N 0.292 120.730 120.400 0.064 0.000 2.270 314 K HA 0.574 4.894 4.320 -0.001 0.000 0.255 314 K C -0.901 175.858 176.600 0.265 0.000 0.936 314 K CA -0.577 55.807 56.287 0.162 0.000 0.809 314 K CB 2.030 34.602 32.500 0.120 0.000 1.131 314 K HN 0.359 nan 8.250 nan 0.000 0.427 315 L N 3.063 124.461 121.223 0.291 0.000 2.280 315 L HA 0.422 4.761 4.340 -0.001 0.000 0.287 315 L C -0.609 176.343 176.870 0.138 0.000 1.023 315 L CA -1.011 53.961 54.840 0.220 0.000 0.819 315 L CB 1.526 43.699 42.059 0.191 0.000 1.212 315 L HN 0.128 nan 8.230 nan 0.000 0.420 316 V N 5.584 125.390 119.914 -0.179 0.000 2.444 316 V HA 0.380 4.500 4.120 -0.001 0.000 0.294 316 V C -0.077 175.845 176.094 -0.287 0.000 1.022 316 V CA -0.448 61.672 62.300 -0.299 0.000 0.850 316 V CB 2.083 33.440 31.823 -0.777 0.000 0.992 316 V HN 0.528 nan 8.190 nan 0.000 0.426 317 L N 5.941 127.159 121.223 -0.009 0.000 2.297 317 L HA 0.473 4.813 4.340 -0.001 0.000 0.277 317 L C 0.672 177.523 176.870 -0.033 0.000 1.040 317 L CA -0.268 54.582 54.840 0.016 0.000 0.867 317 L CB 0.852 43.017 42.059 0.177 0.000 1.244 317 L HN 0.822 nan 8.230 nan 0.000 0.433 318 N N 2.828 121.390 118.700 -0.231 0.000 2.200 318 N HA 0.090 4.830 4.740 -0.001 0.000 0.224 318 N C 0.071 175.395 175.510 -0.310 0.000 1.179 318 N CA -0.367 52.298 53.050 -0.643 0.000 0.877 318 N CB 0.773 38.602 38.487 -1.097 0.000 1.072 318 N HN 0.463 nan 8.380 nan 0.000 0.519 319 R N 0.140 120.610 120.500 -0.050 0.000 2.621 319 R HA 0.358 4.698 4.340 -0.001 0.000 0.284 319 R C -1.334 175.055 176.300 0.149 0.000 0.998 319 R CA -0.574 55.548 56.100 0.036 0.000 0.895 319 R CB 1.253 31.576 30.300 0.040 0.000 1.195 319 R HN -0.029 nan 8.270 nan 0.000 0.450 320 N N 2.714 121.469 118.700 0.091 0.000 2.489 320 N HA 0.412 5.152 4.740 -0.001 0.000 0.284 320 N C -2.534 173.135 175.510 0.265 0.000 1.158 320 N CA -1.741 51.396 53.050 0.145 0.000 0.965 320 N CB 1.377 39.794 38.487 -0.117 0.000 1.195 320 N HN 0.356 nan 8.380 nan 0.000 0.506 321 P HA 0.112 nan 4.420 nan 0.000 0.276 321 P C 0.780 178.245 177.300 0.275 0.000 1.230 321 P CA -0.323 62.992 63.100 0.357 0.000 0.776 321 P CB 0.928 32.880 31.700 0.419 0.000 0.888 322 V N 1.802 121.802 119.914 0.144 0.000 2.283 322 V HA -0.075 4.045 4.120 -0.001 0.000 0.243 322 V C 1.113 177.321 176.094 0.190 0.000 1.039 322 V CA 1.527 63.923 62.300 0.159 0.000 1.016 322 V CB -0.596 31.275 31.823 0.081 0.000 0.650 322 V HN 0.673 nan 8.190 nan 0.000 0.449 323 N N -0.997 117.800 118.700 0.161 0.000 2.518 323 N HA 0.092 4.832 4.740 -0.001 0.000 0.254 323 N C 0.399 176.050 175.510 0.234 0.000 0.979 323 N CA -0.383 52.779 53.050 0.188 0.000 0.930 323 N CB 1.567 40.143 38.487 0.149 0.000 1.152 323 N HN 0.301 nan 8.380 nan 0.000 0.505 324 Y N 5.050 125.446 120.300 0.158 0.000 2.165 324 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 324 Y C 1.592 177.584 175.900 0.153 0.000 1.155 324 Y CA 1.791 59.988 58.100 0.162 0.000 1.164 324 Y CB -0.245 38.300 38.460 0.143 0.000 0.978 324 Y HN 0.628 nan 8.280 nan 0.000 0.513 325 F N 0.445 120.549 119.950 0.256 0.000 2.051 325 F HA -0.171 4.355 4.527 -0.001 0.000 0.296 325 F C 2.408 178.214 175.800 0.011 0.000 1.122 325 F CA 1.990 60.073 58.000 0.137 0.000 1.201 325 F CB -1.040 38.043 39.000 0.138 0.000 0.978 325 F HN 0.068 nan 8.300 nan 0.000 0.472 326 A N -0.281 122.590 122.820 0.085 0.000 1.933 326 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 326 A C 2.039 179.556 177.584 -0.111 0.000 1.175 326 A CA 2.076 54.093 52.037 -0.032 0.000 0.628 326 A CB -0.753 18.303 19.000 0.094 0.000 0.814 326 A HN 0.608 nan 8.150 nan 0.000 0.444 327 E N -1.464 118.704 120.200 -0.054 0.000 2.307 327 E HA 0.101 4.450 4.350 -0.001 0.000 0.195 327 E C 1.616 178.187 176.600 -0.049 0.000 0.975 327 E CA 0.662 57.079 56.400 0.028 0.000 0.878 327 E CB 0.310 30.111 29.700 0.169 0.000 0.845 327 E HN 0.383 nan 8.360 nan 0.000 0.488 328 V N 0.299 120.031 119.914 -0.303 0.000 2.721 328 V HA -0.066 4.053 4.120 -0.001 0.000 0.236 328 V C 2.035 177.842 176.094 -0.478 0.000 1.116 328 V CA 0.844 62.864 62.300 -0.468 0.000 1.148 328 V CB 0.011 31.330 31.823 -0.839 0.000 0.886 328 V HN 0.031 nan 8.190 nan 0.000 0.490 329 E N 1.081 120.917 120.200 -0.608 0.000 2.070 329 E HA -0.275 4.075 4.350 -0.001 0.000 0.197 329 E C 2.083 178.457 176.600 -0.375 0.000 1.004 329 E CA 1.834 58.014 56.400 -0.367 0.000 0.805 329 E CB -0.285 29.262 29.700 -0.254 0.000 0.744 329 E HN 0.591 nan 8.360 nan 0.000 0.451 330 Q N -0.439 119.058 119.800 -0.505 0.000 2.482 330 Q HA 0.067 4.406 4.340 -0.001 0.000 0.209 330 Q C 0.006 175.808 176.000 -0.329 0.000 0.961 330 Q CA -0.255 55.296 55.803 -0.420 0.000 0.945 330 Q CB -0.002 28.470 28.738 -0.444 0.000 1.012 330 Q HN 0.304 nan 8.270 nan 0.000 0.515 331 L N 1.000 122.017 121.223 -0.343 0.000 2.453 331 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 331 L C -0.256 176.290 176.870 -0.538 0.000 1.182 331 L CA -0.352 54.214 54.840 -0.456 0.000 0.858 331 L CB 0.600 42.369 42.059 -0.484 0.000 1.120 331 L HN 0.019 nan 8.230 nan 0.000 0.474 332 A N 5.210 127.609 122.820 -0.701 0.000 2.357 332 A HA 0.665 4.985 4.320 -0.001 0.000 0.295 332 A C -1.210 175.993 177.584 -0.634 0.000 1.121 332 A CA -0.410 51.137 52.037 -0.818 0.000 0.742 332 A CB 0.535 18.997 19.000 -0.896 0.000 1.181 332 A HN 0.511 nan 8.150 nan 0.000 0.454 333 F N 1.867 121.782 119.950 -0.059 0.000 2.426 333 F HA 0.384 4.910 4.527 -0.001 0.000 0.348 333 F C -0.254 175.632 175.800 0.143 0.000 1.124 333 F CA -0.401 57.582 58.000 -0.028 0.000 1.008 333 F CB 2.034 40.941 39.000 -0.156 0.000 1.139 333 F HN 0.439 nan 8.300 nan 0.000 0.452 334 D N 5.827 126.363 120.400 0.226 0.000 2.414 334 D HA 0.218 4.857 4.640 -0.001 0.000 0.232 334 D C -1.936 174.374 176.300 0.017 0.000 1.070 334 D CA -1.564 52.539 54.000 0.171 0.000 0.839 334 D CB 1.940 42.887 40.800 0.245 0.000 1.079 334 D HN 0.189 nan 8.370 nan 0.000 0.521 335 P HA -0.132 nan 4.420 nan 0.000 0.220 335 P C 1.091 178.411 177.300 0.034 0.000 1.144 335 P CA 0.959 63.999 63.100 -0.100 0.000 0.800 335 P CB 0.285 31.849 31.700 -0.227 0.000 0.772 336 S N -1.753 113.977 115.700 0.051 0.000 2.481 336 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 336 S C 0.817 175.468 174.600 0.085 0.000 0.996 336 S CA 0.345 58.592 58.200 0.078 0.000 0.942 336 S CB -1.126 62.129 63.200 0.092 0.000 0.768 336 S HN 0.314 nan 8.310 nan 0.000 0.520 337 N N 1.880 120.632 118.700 0.087 0.000 2.466 337 N HA 0.260 5.000 4.740 -0.001 0.000 0.263 337 N C -0.983 174.608 175.510 0.136 0.000 1.178 337 N CA 0.214 53.313 53.050 0.082 0.000 0.983 337 N CB 0.002 38.523 38.487 0.057 0.000 1.331 337 N HN 0.297 nan 8.380 nan 0.000 0.500 338 M N 2.777 122.426 119.600 0.082 0.000 2.106 338 M HA 0.369 4.848 4.480 -0.001 0.000 0.288 338 M C -2.463 173.792 176.300 -0.075 0.000 0.941 338 M CA -1.760 53.549 55.300 0.016 0.000 0.934 338 M CB 1.943 34.565 32.600 0.037 0.000 1.551 338 M HN 0.154 nan 8.290 nan 0.000 0.437 339 P HA 0.305 nan 4.420 nan 0.000 0.274 339 P C -2.638 174.563 177.300 -0.166 0.000 1.260 339 P CA -1.040 61.964 63.100 -0.161 0.000 0.793 339 P CB -0.522 31.051 31.700 -0.211 0.000 1.048 340 P HA 0.159 nan 4.420 nan 0.000 0.267 340 P C 0.774 178.013 177.300 -0.102 0.000 1.205 340 P CA 1.028 64.080 63.100 -0.081 0.000 0.765 340 P CB -0.004 31.662 31.700 -0.056 0.000 0.828 341 G N 2.468 111.233 108.800 -0.058 0.000 2.231 341 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.206 341 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.206 341 G C -0.125 174.754 174.900 -0.035 0.000 0.996 341 G CA -0.411 44.672 45.100 -0.030 0.000 0.645 341 G HN 0.479 nan 8.290 nan 0.000 0.498 342 I N 1.002 121.514 120.570 -0.097 0.000 2.499 342 I HA 0.619 4.788 4.170 -0.001 0.000 0.288 342 I C -0.640 175.485 176.117 0.014 0.000 1.048 342 I CA -0.695 60.555 61.300 -0.083 0.000 1.062 342 I CB 2.135 39.918 38.000 -0.362 0.000 1.238 342 I HN 0.082 nan 8.210 nan 0.000 0.426 343 E N 6.679 126.957 120.200 0.130 0.000 2.383 343 E HA 0.436 4.785 4.350 -0.001 0.000 0.275 343 E C -2.611 174.130 176.600 0.235 0.000 0.918 343 E CA -1.825 54.673 56.400 0.164 0.000 0.764 343 E CB 2.852 32.646 29.700 0.158 0.000 1.252 343 E HN 0.259 nan 8.360 nan 0.000 0.449 344 P HA -0.054 nan 4.420 nan 0.000 0.273 344 P C -0.520 176.807 177.300 0.045 0.000 1.258 344 P CA -0.120 63.026 63.100 0.077 0.000 0.802 344 P CB 0.602 32.304 31.700 0.004 0.000 1.040 345 S N -1.916 113.703 115.700 -0.134 0.000 2.599 345 S HA 0.507 4.976 4.470 -0.001 0.000 0.287 345 S C -2.268 172.082 174.600 -0.417 0.000 1.105 345 S CA -1.606 56.460 58.200 -0.224 0.000 0.899 345 S CB 1.287 64.324 63.200 -0.271 0.000 1.100 345 S HN 0.090 nan 8.310 nan 0.000 0.482 346 P HA -0.076 nan 4.420 nan 0.000 0.223 346 P C -0.095 176.919 177.300 -0.476 0.000 1.140 346 P CA 0.891 63.581 63.100 -0.684 0.000 0.783 346 P CB -0.290 30.803 31.700 -1.011 0.000 0.759 347 D N 0.224 120.389 120.400 -0.392 0.000 2.854 347 D HA -0.138 4.502 4.640 -0.001 0.000 0.243 347 D C 1.194 177.409 176.300 -0.142 0.000 1.243 347 D CA 0.603 54.517 54.000 -0.144 0.000 0.883 347 D CB 0.336 41.055 40.800 -0.135 0.000 1.145 347 D HN 0.110 nan 8.370 nan 0.000 0.555 348 K N 3.072 123.440 120.400 -0.054 0.000 2.034 348 K HA -0.278 4.041 4.320 -0.001 0.000 0.214 348 K C 1.887 178.464 176.600 -0.038 0.000 1.051 348 K CA 1.553 57.821 56.287 -0.031 0.000 0.931 348 K CB -0.113 32.409 32.500 0.037 0.000 0.715 348 K HN 0.401 nan 8.250 nan 0.000 0.446 349 M N 0.843 120.444 119.600 0.001 0.000 2.115 349 M HA -0.210 4.270 4.480 -0.001 0.000 0.258 349 M C 2.043 178.247 176.300 -0.161 0.000 1.071 349 M CA 1.434 56.738 55.300 0.007 0.000 1.100 349 M CB -0.586 32.103 32.600 0.148 0.000 1.292 349 M HN 0.180 nan 8.290 nan 0.000 0.415 350 L N 0.332 121.298 121.223 -0.428 0.000 1.990 350 L HA -0.287 4.052 4.340 -0.001 0.000 0.213 350 L C 2.263 178.924 176.870 -0.348 0.000 1.072 350 L CA 2.023 56.397 54.840 -0.778 0.000 0.755 350 L CB -1.264 40.206 42.059 -0.981 0.000 0.889 350 L HN 0.427 nan 8.230 nan 0.000 0.432 351 Q N -0.083 119.569 119.800 -0.245 0.000 2.156 351 Q HA -0.222 4.118 4.340 -0.001 0.000 0.211 351 Q C 2.106 178.066 176.000 -0.067 0.000 0.995 351 Q CA 1.963 57.681 55.803 -0.142 0.000 0.877 351 Q CB -1.052 27.607 28.738 -0.132 0.000 0.920 351 Q HN 0.743 nan 8.270 nan 0.000 0.416 352 G N 0.503 109.269 108.800 -0.055 0.000 2.404 352 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.215 352 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.215 352 G C 1.482 176.409 174.900 0.046 0.000 1.174 352 G CA 0.474 45.585 45.100 0.019 0.000 0.780 352 G HN 0.295 nan 8.290 nan 0.000 0.537 353 R N -0.048 120.442 120.500 -0.018 0.000 2.170 353 R HA 0.006 4.346 4.340 -0.001 0.000 0.242 353 R C 2.494 178.880 176.300 0.143 0.000 1.145 353 R CA 0.671 56.833 56.100 0.104 0.000 0.984 353 R CB -0.500 29.834 30.300 0.056 0.000 0.869 353 R HN 0.336 nan 8.270 nan 0.000 0.455 354 L N -0.423 120.834 121.223 0.057 0.000 2.189 354 L HA -0.214 4.126 4.340 -0.001 0.000 0.214 354 L C 2.112 179.080 176.870 0.162 0.000 1.097 354 L CA 1.356 56.245 54.840 0.082 0.000 0.764 354 L CB -0.246 41.841 42.059 0.046 0.000 0.900 354 L HN 0.229 nan 8.230 nan 0.000 0.436 355 F N -0.680 119.282 119.950 0.019 0.000 2.514 355 F HA 0.217 4.744 4.527 -0.000 0.000 0.281 355 F C 2.381 178.174 175.800 -0.012 0.000 1.060 355 F CA 0.635 58.641 58.000 0.010 0.000 1.397 355 F CB -0.187 38.807 39.000 -0.009 0.000 1.129 355 F HN -0.116 nan 8.300 nan 0.000 0.620 356 A N 0.682 123.249 122.820 -0.423 0.000 1.892 356 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 356 A C 1.952 179.148 177.584 -0.647 0.000 1.188 356 A CA 2.230 53.865 52.037 -0.670 0.000 0.631 356 A CB -1.682 17.062 19.000 -0.427 0.000 0.822 356 A HN 0.613 nan 8.150 nan 0.000 0.447 357 Y N 0.016 120.082 120.300 -0.389 0.000 2.114 357 Y HA -0.095 4.455 4.550 -0.001 0.000 0.284 357 Y C -0.072 175.464 175.900 -0.606 0.000 1.143 357 Y CA 2.131 59.944 58.100 -0.480 0.000 1.135 357 Y CB -1.505 36.790 38.460 -0.274 0.000 0.980 357 Y HN 0.314 nan 8.280 nan 0.000 0.499 358 P HA -0.107 nan 4.420 nan 0.000 0.217 358 P C 0.882 178.109 177.300 -0.122 0.000 1.151 358 P CA 1.899 65.030 63.100 0.052 0.000 0.828 358 P CB 0.048 31.860 31.700 0.186 0.000 0.788 359 D N -1.025 119.199 120.400 -0.293 0.000 2.108 359 D HA -0.183 4.456 4.640 -0.001 0.000 0.190 359 D C 2.066 178.204 176.300 -0.270 0.000 0.995 359 D CA 1.895 55.690 54.000 -0.341 0.000 0.834 359 D CB -0.978 39.300 40.800 -0.871 0.000 0.967 359 D HN -0.046 nan 8.370 nan 0.000 0.446 360 T N -1.692 112.636 114.554 -0.377 0.000 2.803 360 T HA -0.188 4.162 4.350 -0.001 0.000 0.269 360 T C 1.610 176.215 174.700 -0.158 0.000 1.052 360 T CA 1.665 63.627 62.100 -0.228 0.000 1.136 360 T CB -0.511 68.186 68.868 -0.284 0.000 0.864 360 T HN 0.345 nan 8.240 nan 0.000 0.467 361 H N 0.013 118.892 119.070 -0.319 0.000 2.421 361 H HA 0.046 4.601 4.556 -0.001 0.000 0.298 361 H C 2.591 177.580 175.328 -0.565 0.000 1.087 361 H CA 0.920 56.605 56.048 -0.604 0.000 1.330 361 H CB 0.162 29.212 29.762 -1.187 0.000 1.388 361 H HN 0.296 nan 8.280 nan 0.000 0.526 362 R N -0.365 120.024 120.500 -0.185 0.000 2.148 362 R HA -0.111 4.229 4.340 -0.001 0.000 0.223 362 R C 1.876 178.190 176.300 0.024 0.000 1.088 362 R CA 1.302 57.402 56.100 0.001 0.000 0.985 362 R CB -0.145 30.212 30.300 0.094 0.000 0.880 362 R HN 0.506 nan 8.270 nan 0.000 0.451 363 H N 0.850 119.876 119.070 -0.072 0.000 2.344 363 H HA 0.085 4.641 4.556 -0.001 0.000 0.307 363 H C 2.230 177.531 175.328 -0.045 0.000 1.057 363 H CA 1.150 57.169 56.048 -0.048 0.000 1.373 363 H CB 0.083 29.810 29.762 -0.059 0.000 1.421 363 H HN -0.086 nan 8.280 nan 0.000 0.532 364 R N -0.233 120.074 120.500 -0.322 0.000 2.073 364 R HA -0.032 4.307 4.340 -0.001 0.000 0.234 364 R C 1.690 177.861 176.300 -0.216 0.000 1.134 364 R CA 2.016 57.926 56.100 -0.316 0.000 0.952 364 R CB -0.026 30.220 30.300 -0.091 0.000 0.850 364 R HN 0.446 nan 8.270 nan 0.000 0.433 365 L N -1.837 119.288 121.223 -0.165 0.000 2.500 365 L HA 0.383 4.723 4.340 -0.001 0.000 0.219 365 L C 0.625 177.472 176.870 -0.038 0.000 1.057 365 L CA 0.178 54.955 54.840 -0.105 0.000 0.854 365 L CB 0.908 42.898 42.059 -0.115 0.000 1.078 365 L HN 0.444 nan 8.230 nan 0.000 0.480 366 G N -0.810 107.979 108.800 -0.018 0.000 2.375 366 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.663 366 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.663 366 G C -2.663 172.321 174.900 0.140 0.000 1.391 366 G CA -0.801 44.326 45.100 0.045 0.000 0.949 366 G HN -0.247 nan 8.290 nan 0.000 0.646 367 P HA -0.093 nan 4.420 nan 0.000 0.216 367 P C 1.010 178.414 177.300 0.173 0.000 1.154 367 P CA 1.221 64.415 63.100 0.157 0.000 0.865 367 P CB 0.125 31.883 31.700 0.096 0.000 0.789 368 N N -0.884 117.884 118.700 0.113 0.000 2.575 368 N HA 0.028 4.767 4.740 -0.001 0.000 0.275 368 N C 0.927 176.459 175.510 0.037 0.000 1.202 368 N CA -0.136 52.940 53.050 0.043 0.000 0.945 368 N CB -0.398 38.100 38.487 0.018 0.000 1.247 368 N HN 0.361 nan 8.380 nan 0.000 0.510 369 Y N -0.526 119.760 120.300 -0.023 0.000 2.242 369 Y HA 0.023 4.573 4.550 -0.001 0.000 0.291 369 Y C 1.620 177.479 175.900 -0.068 0.000 1.137 369 Y CA 0.717 58.782 58.100 -0.058 0.000 1.181 369 Y CB -0.673 37.739 38.460 -0.080 0.000 0.989 369 Y HN -0.014 nan 8.280 nan 0.000 0.527 370 L N 0.683 121.463 121.223 -0.739 0.000 2.651 370 L HA -0.149 4.190 4.340 -0.001 0.000 0.236 370 L C 1.637 178.383 176.870 -0.206 0.000 1.173 370 L CA 1.107 55.648 54.840 -0.498 0.000 0.843 370 L CB -0.654 41.099 42.059 -0.511 0.000 0.964 370 L HN 0.443 nan 8.230 nan 0.000 0.454 371 Q N -0.556 119.161 119.800 -0.139 0.000 2.281 371 Q HA 0.256 4.596 4.340 -0.001 0.000 0.215 371 Q C 0.440 176.415 176.000 -0.041 0.000 0.867 371 Q CA -0.200 55.562 55.803 -0.069 0.000 0.940 371 Q CB 0.808 29.515 28.738 -0.051 0.000 1.111 371 Q HN 0.464 nan 8.270 nan 0.000 0.513 372 I N 2.284 122.831 120.570 -0.038 0.000 2.556 372 I HA -0.009 4.160 4.170 -0.001 0.000 0.284 372 I C -1.576 174.521 176.117 -0.033 0.000 1.114 372 I CA -1.692 59.590 61.300 -0.030 0.000 1.418 372 I CB 0.721 38.700 38.000 -0.035 0.000 1.394 372 I HN -0.066 nan 8.210 nan 0.000 0.552 373 P HA -0.286 nan 4.420 nan 0.000 0.219 373 P C 1.571 178.857 177.300 -0.022 0.000 1.159 373 P CA 1.685 64.749 63.100 -0.059 0.000 0.944 373 P CB -0.071 31.577 31.700 -0.086 0.000 0.792 374 V N -3.798 116.116 119.914 -0.000 0.000 3.241 374 V HA -0.015 4.104 4.120 -0.001 0.000 0.269 374 V C 1.409 177.589 176.094 0.144 0.000 1.151 374 V CA 1.830 64.195 62.300 0.109 0.000 1.158 374 V CB -1.111 30.779 31.823 0.112 0.000 0.764 374 V HN 0.080 nan 8.190 nan 0.000 0.508 375 N N -0.639 118.086 118.700 0.043 0.000 2.250 375 N HA 0.157 4.897 4.740 -0.001 0.000 0.190 375 N C 0.713 176.240 175.510 0.028 0.000 1.116 375 N CA 0.589 53.620 53.050 -0.032 0.000 0.881 375 N CB 0.522 38.950 38.487 -0.098 0.000 1.006 375 N HN 0.576 nan 8.380 nan 0.000 0.491 376 C N 3.821 123.182 119.300 0.101 0.000 2.662 376 C HA 0.190 4.650 4.460 -0.001 0.000 0.420 376 C C -1.949 173.193 174.990 0.253 0.000 1.314 376 C CA -0.955 58.129 59.018 0.110 0.000 1.963 376 C CB 0.221 28.013 27.740 0.087 0.000 2.686 376 C HN 0.217 nan 8.230 nan 0.000 0.609 377 P HA 0.162 nan 4.420 nan 0.000 0.225 377 P C -0.196 177.177 177.300 0.122 0.000 1.830 377 P CA -0.037 63.137 63.100 0.125 0.000 1.051 377 P CB -0.660 31.052 31.700 0.019 0.000 1.929 378 Y N 0.763 121.121 120.300 0.098 0.000 2.439 378 Y HA 0.084 4.634 4.550 -0.001 0.000 0.292 378 Y C 1.625 177.530 175.900 0.007 0.000 1.130 378 Y CA 0.557 58.662 58.100 0.008 0.000 1.254 378 Y CB -0.512 37.909 38.460 -0.066 0.000 1.000 378 Y HN -0.071 nan 8.280 nan 0.000 0.554 379 R N 1.136 121.394 120.500 -0.404 0.000 2.310 379 R HA 0.373 4.712 4.340 -0.001 0.000 0.202 379 R C 0.323 176.567 176.300 -0.094 0.000 0.933 379 R CA 0.595 56.544 56.100 -0.252 0.000 1.054 379 R CB 0.041 30.142 30.300 -0.333 0.000 0.985 379 R HN 0.504 nan 8.270 nan 0.000 0.489 380 A N 0.925 123.711 122.820 -0.057 0.000 2.616 380 A HA 0.682 5.001 4.320 -0.001 0.000 0.253 380 A C -0.778 176.798 177.584 -0.013 0.000 1.239 380 A CA -0.610 51.407 52.037 -0.032 0.000 0.914 380 A CB 1.008 19.988 19.000 -0.032 0.000 1.454 380 A HN 0.135 nan 8.150 nan 0.000 0.460 381 R N -0.419 120.069 120.500 -0.020 0.000 2.521 381 R HA 0.498 4.837 4.340 -0.001 0.000 0.295 381 R C -2.155 174.124 176.300 -0.036 0.000 1.183 381 R CA -0.156 55.931 56.100 -0.022 0.000 0.957 381 R CB 0.811 31.096 30.300 -0.025 0.000 1.171 381 R HN 0.400 nan 8.270 nan 0.000 0.494 382 V N 4.055 123.947 119.914 -0.036 0.000 2.397 382 V HA 0.578 4.697 4.120 -0.001 0.000 0.262 382 V C 0.004 176.051 176.094 -0.078 0.000 1.047 382 V CA 0.330 62.598 62.300 -0.054 0.000 1.003 382 V CB 0.612 32.406 31.823 -0.050 0.000 1.037 382 V HN 0.850 nan 8.190 nan 0.000 0.480 383 A N 5.627 128.385 122.820 -0.103 0.000 2.375 383 A HA 0.892 5.211 4.320 -0.001 0.000 0.295 383 A C -0.345 177.106 177.584 -0.222 0.000 1.066 383 A CA -0.634 51.308 52.037 -0.157 0.000 0.722 383 A CB 1.312 20.226 19.000 -0.144 0.000 1.206 383 A HN 0.920 nan 8.150 nan 0.000 0.435 384 N N -0.188 118.326 118.700 -0.310 0.000 3.517 384 N HA 0.317 5.057 4.740 -0.001 0.000 0.329 384 N C -1.074 174.087 175.510 -0.581 0.000 1.569 384 N CA -0.612 52.206 53.050 -0.387 0.000 0.852 384 N CB 0.243 38.649 38.487 -0.134 0.000 1.955 384 N HN 0.240 nan 8.380 nan 0.000 0.555 385 Y N -0.604 119.661 120.300 -0.058 0.000 2.734 385 Y HA 0.441 4.991 4.550 0.000 0.000 0.278 385 Y C -0.268 175.638 175.900 0.009 0.000 1.108 385 Y CA -0.429 57.661 58.100 -0.017 0.000 1.211 385 Y CB 0.344 38.803 38.460 -0.003 0.000 1.182 385 Y HN 0.213 nan 8.280 nan 0.000 0.547 386 Q N 1.224 121.061 119.800 0.062 0.000 2.271 386 Q HA 0.600 4.940 4.340 -0.001 0.000 0.258 386 Q C -0.246 175.772 176.000 0.030 0.000 0.936 386 Q CA -0.830 55.006 55.803 0.055 0.000 0.909 386 Q CB 1.827 30.582 28.738 0.029 0.000 1.253 386 Q HN 0.176 nan 8.270 nan 0.000 0.440 387 R N 1.589 122.114 120.500 0.042 0.000 2.855 387 R HA 0.372 4.712 4.340 -0.001 0.000 0.266 387 R C -0.476 175.841 176.300 0.029 0.000 1.034 387 R CA -0.600 55.518 56.100 0.030 0.000 0.944 387 R CB 1.050 31.374 30.300 0.041 0.000 1.219 387 R HN 0.721 nan 8.270 nan 0.000 0.474 388 D N 0.058 120.470 120.400 0.021 0.000 3.393 388 D HA -0.247 4.392 4.640 -0.001 0.000 0.178 388 D C 0.466 176.780 176.300 0.023 0.000 1.201 388 D CA 2.116 56.129 54.000 0.021 0.000 1.086 388 D CB -1.186 39.629 40.800 0.025 0.000 0.568 388 D HN 0.912 nan 8.370 nan 0.000 0.637 389 G N -0.718 108.099 108.800 0.028 0.000 2.705 389 G HA2 0.143 4.102 3.960 -0.001 0.000 0.686 389 G HA3 0.143 4.102 3.960 -0.001 0.000 0.686 389 G C -2.793 172.124 174.900 0.028 0.000 1.285 389 G CA -0.279 44.841 45.100 0.033 0.000 0.800 389 G HN 0.558 nan 8.290 nan 0.000 0.611 390 P HA 0.285 nan 4.420 nan 0.000 0.268 390 P C 0.839 178.154 177.300 0.025 0.000 1.205 390 P CA 0.262 63.378 63.100 0.026 0.000 0.771 390 P CB 0.600 32.316 31.700 0.027 0.000 0.858 391 M N -1.208 118.404 119.600 0.020 0.000 2.297 391 M HA -0.159 4.320 4.480 -0.001 0.000 0.200 391 M C 0.043 176.352 176.300 0.016 0.000 0.414 391 M CA 0.277 55.588 55.300 0.019 0.000 0.449 391 M CB -2.535 30.079 32.600 0.023 0.000 1.436 391 M HN 0.539 nan 8.290 nan 0.000 0.912 392 C N 2.244 121.551 119.300 0.013 0.000 2.624 392 C HA 0.380 4.839 4.460 -0.001 0.000 0.397 392 C C 1.139 176.131 174.990 0.002 0.000 1.331 392 C CA -0.556 58.466 59.018 0.007 0.000 1.716 392 C CB -0.076 27.669 27.740 0.007 0.000 2.452 392 C HN 0.554 nan 8.230 nan 0.000 0.586 393 M N 6.576 126.174 119.600 -0.003 0.000 2.116 393 M HA 0.491 4.971 4.480 -0.001 0.000 0.235 393 M C 0.986 177.279 176.300 -0.011 0.000 1.193 393 M CA -0.215 55.081 55.300 -0.006 0.000 0.959 393 M CB 0.412 33.006 32.600 -0.010 0.000 1.313 393 M HN 0.817 nan 8.290 nan 0.000 0.530 394 M N -0.114 119.478 119.600 -0.013 0.000 7.319 394 M HA -0.308 4.171 4.480 -0.001 0.000 0.254 394 M C 0.106 176.398 176.300 -0.013 0.000 0.480 394 M CA 1.494 56.785 55.300 -0.016 0.000 1.311 394 M CB -1.965 30.622 32.600 -0.020 0.000 0.421 394 M HN 0.805 nan 8.290 nan 0.000 0.651 395 D N 0.210 120.601 120.400 -0.015 0.000 2.599 395 D HA 0.261 4.901 4.640 -0.001 0.000 0.249 395 D C 0.269 176.561 176.300 -0.013 0.000 1.313 395 D CA 0.503 54.496 54.000 -0.012 0.000 0.815 395 D CB -0.050 40.742 40.800 -0.013 0.000 1.077 395 D HN 0.592 nan 8.370 nan 0.000 0.492 396 N N 1.629 120.320 118.700 -0.014 0.000 2.693 396 N HA -0.278 4.462 4.740 -0.001 0.000 0.249 396 N C -0.601 174.896 175.510 -0.021 0.000 1.119 396 N CA 1.426 54.468 53.050 -0.013 0.000 0.717 396 N CB -0.985 37.499 38.487 -0.004 0.000 1.071 396 N HN 0.454 nan 8.380 nan 0.000 0.555 397 Q N -3.698 116.084 119.800 -0.030 0.000 2.506 397 Q HA -0.188 4.151 4.340 -0.001 0.000 0.268 397 Q C 0.981 176.962 176.000 -0.032 0.000 1.002 397 Q CA 0.904 56.681 55.803 -0.043 0.000 1.052 397 Q CB -1.906 26.791 28.738 -0.067 0.000 1.383 397 Q HN 0.930 nan 8.270 nan 0.000 0.537 398 G N -0.343 108.445 108.800 -0.020 0.000 2.582 398 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.300 398 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.300 398 G C 0.642 175.538 174.900 -0.007 0.000 1.300 398 G CA 0.348 45.441 45.100 -0.012 0.000 0.959 398 G HN 0.892 nan 8.290 nan 0.000 0.548 399 G N 0.461 109.259 108.800 -0.003 0.000 3.155 399 G HA2 0.569 4.529 3.960 -0.001 0.000 0.213 399 G HA3 0.569 4.529 3.960 -0.001 0.000 0.213 399 G C 0.825 175.729 174.900 0.007 0.000 1.196 399 G CA 1.269 46.371 45.100 0.002 0.000 0.846 399 G HN 1.775 nan 8.290 nan 0.000 0.516 400 A N 0.868 123.688 122.820 -0.000 0.000 2.498 400 A HA 0.497 4.816 4.320 -0.001 0.000 0.239 400 A C -1.918 175.689 177.584 0.037 0.000 1.068 400 A CA -0.802 51.235 52.037 0.000 0.000 0.766 400 A CB 0.176 19.146 19.000 -0.051 0.000 1.003 400 A HN 0.191 nan 8.150 nan 0.000 0.497 401 P HA 0.068 nan 4.420 nan 0.000 0.264 401 P C -0.075 177.353 177.300 0.214 0.000 1.193 401 P CA 0.325 63.509 63.100 0.141 0.000 0.763 401 P CB 0.201 31.953 31.700 0.087 0.000 0.810 402 N N 1.907 120.810 118.700 0.340 0.000 2.321 402 N HA 0.129 4.869 4.740 -0.001 0.000 0.242 402 N C -0.787 175.012 175.510 0.481 0.000 1.141 402 N CA -0.665 52.621 53.050 0.393 0.000 0.864 402 N CB -0.178 38.457 38.487 0.248 0.000 1.100 402 N HN 0.335 nan 8.380 nan 0.000 0.510 403 Y N -3.021 117.421 120.300 0.237 0.000 2.504 403 Y HA 0.582 5.132 4.550 -0.001 0.000 0.344 403 Y C -1.904 173.830 175.900 -0.277 0.000 1.023 403 Y CA -2.091 55.997 58.100 -0.020 0.000 1.020 403 Y CB 0.545 39.012 38.460 0.011 0.000 1.282 403 Y HN -0.024 nan 8.280 nan 0.000 0.454 404 Y N 5.474 125.352 120.300 -0.703 0.000 2.376 404 Y HA 0.767 5.318 4.550 0.001 0.000 0.340 404 Y C -2.405 173.327 175.900 -0.280 0.000 0.965 404 Y CA -2.781 54.867 58.100 -0.754 0.000 1.078 404 Y CB 1.665 39.497 38.460 -1.047 0.000 1.193 404 Y HN 0.778 nan 8.280 nan 0.000 0.452 405 P HA 0.381 nan 4.420 nan 0.000 0.277 405 P C -1.744 175.371 177.300 -0.308 0.000 1.271 405 P CA -0.399 62.291 63.100 -0.683 0.000 0.795 405 P CB 1.520 32.856 31.700 -0.607 0.000 1.101 406 N N -2.981 115.583 118.700 -0.226 0.000 3.020 406 N HA 0.322 5.061 4.740 -0.001 0.000 0.248 406 N C -0.950 174.563 175.510 0.005 0.000 1.480 406 N CA -0.890 52.107 53.050 -0.088 0.000 0.874 406 N CB 0.596 38.833 38.487 -0.416 0.000 1.433 406 N HN 0.063 nan 8.380 nan 0.000 0.530 407 S N -0.513 115.233 115.700 0.076 0.000 2.651 407 S HA 0.343 4.812 4.470 -0.001 0.000 0.246 407 S C -1.004 173.304 174.600 -0.486 0.000 1.039 407 S CA -0.391 57.682 58.200 -0.211 0.000 1.013 407 S CB -0.688 62.321 63.200 -0.319 0.000 0.861 407 S HN 0.485 nan 8.310 nan 0.000 0.485 408 F N 1.415 121.378 119.950 0.021 0.000 2.831 408 F HA 0.314 4.840 4.527 -0.002 0.000 0.355 408 F C 0.925 176.739 175.800 0.024 0.000 1.341 408 F CA -0.669 57.351 58.000 0.033 0.000 1.201 408 F CB -0.135 38.902 39.000 0.062 0.000 1.058 408 F HN 0.017 nan 8.300 nan 0.000 0.514 409 S N 0.386 116.137 115.700 0.086 0.000 3.477 409 S HA -0.224 4.246 4.470 -0.001 0.000 0.357 409 S C 0.768 175.417 174.600 0.081 0.000 1.083 409 S CA 0.389 58.629 58.200 0.066 0.000 1.042 409 S CB -1.505 61.723 63.200 0.047 0.000 0.911 409 S HN 0.632 nan 8.310 nan 0.000 0.490 410 A N 1.229 124.124 122.820 0.125 0.000 2.296 410 A HA 0.585 4.905 4.320 -0.001 0.000 0.264 410 A C -1.924 175.715 177.584 0.092 0.000 1.097 410 A CA -1.442 50.660 52.037 0.108 0.000 0.811 410 A CB -0.271 18.883 19.000 0.256 0.000 1.072 410 A HN 0.205 nan 8.150 nan 0.000 0.495 411 P HA -0.011 nan 4.420 nan 0.000 0.257 411 P C -0.320 176.985 177.300 0.009 0.000 1.162 411 P CA 0.810 63.855 63.100 -0.091 0.000 0.762 411 P CB 0.234 31.756 31.700 -0.297 0.000 0.753 412 E N 2.512 122.719 120.200 0.012 0.000 2.280 412 E HA 0.226 4.576 4.350 -0.001 0.000 0.261 412 E C 0.375 176.980 176.600 0.009 0.000 1.088 412 E CA -0.489 55.927 56.400 0.026 0.000 0.915 412 E CB 0.563 30.279 29.700 0.026 0.000 1.141 412 E HN 0.588 nan 8.360 nan 0.000 0.433 413 H N -0.975 118.152 119.070 0.095 0.000 2.508 413 H HA 0.301 4.856 4.556 -0.001 0.000 0.344 413 H C -0.660 174.695 175.328 0.045 0.000 1.192 413 H CA -0.925 55.151 56.048 0.047 0.000 1.290 413 H CB 0.805 30.623 29.762 0.093 0.000 1.571 413 H HN 0.175 nan 8.280 nan 0.000 0.555 414 Q N 2.025 121.976 119.800 0.251 0.000 2.400 414 Q HA 0.189 4.528 4.340 -0.001 0.000 0.255 414 Q C -1.785 174.167 176.000 -0.080 0.000 1.008 414 Q CA -1.992 53.867 55.803 0.093 0.000 0.841 414 Q CB 1.691 30.472 28.738 0.072 0.000 1.220 414 Q HN 0.624 nan 8.270 nan 0.000 0.474 415 P HA -0.187 nan 4.420 nan 0.000 0.218 415 P C 1.168 178.414 177.300 -0.090 0.000 1.148 415 P CA 1.233 64.219 63.100 -0.190 0.000 0.822 415 P CB 0.301 31.933 31.700 -0.113 0.000 0.784 416 S N 0.763 116.437 115.700 -0.044 0.000 2.382 416 S HA -0.089 4.380 4.470 -0.001 0.000 0.228 416 S C 2.113 176.698 174.600 -0.025 0.000 1.027 416 S CA 1.112 59.298 58.200 -0.024 0.000 0.991 416 S CB -1.429 61.765 63.200 -0.011 0.000 0.823 416 S HN 0.180 nan 8.310 nan 0.000 0.469 417 A N 0.726 123.527 122.820 -0.031 0.000 2.252 417 A HA 0.443 4.762 4.320 -0.001 0.000 0.207 417 A C 0.765 178.335 177.584 -0.023 0.000 1.194 417 A CA -0.219 51.803 52.037 -0.024 0.000 0.809 417 A CB -0.575 18.413 19.000 -0.020 0.000 0.814 417 A HN 0.597 nan 8.150 nan 0.000 0.482 418 L N 1.204 122.406 121.223 -0.035 0.000 2.416 418 L HA 0.116 4.456 4.340 -0.001 0.000 0.272 418 L C -0.056 176.819 176.870 0.007 0.000 1.161 418 L CA -0.464 54.360 54.840 -0.028 0.000 0.845 418 L CB 0.686 42.714 42.059 -0.051 0.000 1.119 418 L HN 0.429 nan 8.230 nan 0.000 0.464 419 E N 2.974 123.188 120.200 0.024 0.000 2.398 419 E HA -0.003 4.347 4.350 -0.001 0.000 0.263 419 E C -0.093 176.557 176.600 0.083 0.000 1.046 419 E CA -0.125 56.315 56.400 0.066 0.000 0.908 419 E CB 0.265 30.008 29.700 0.071 0.000 0.963 419 E HN 0.369 nan 8.360 nan 0.000 0.431 420 H N 3.438 122.527 119.070 0.033 0.000 2.848 420 H HA 0.053 4.608 4.556 -0.000 0.000 0.341 420 H C -0.501 174.848 175.328 0.036 0.000 1.060 420 H CA -0.039 56.023 56.048 0.025 0.000 1.444 420 H CB 0.479 30.264 29.762 0.038 0.000 1.446 420 H HN 0.441 nan 8.280 nan 0.000 0.583 421 R N 3.776 123.918 120.500 -0.596 0.000 2.368 421 R HA 0.359 4.698 4.340 -0.001 0.000 0.302 421 R C -0.507 175.465 176.300 -0.548 0.000 1.002 421 R CA -0.779 55.084 56.100 -0.395 0.000 0.929 421 R CB 1.065 31.232 30.300 -0.221 0.000 1.073 421 R HN 0.522 nan 8.270 nan 0.000 0.464 422 T N 1.106 115.568 114.554 -0.153 0.000 2.876 422 T HA 0.166 4.515 4.350 -0.001 0.000 0.289 422 T C -0.787 173.863 174.700 -0.083 0.000 1.014 422 T CA -0.724 61.322 62.100 -0.090 0.000 0.986 422 T CB 1.461 70.405 68.868 0.126 0.000 1.021 422 T HN 0.444 nan 8.240 nan 0.000 0.458 423 H N 1.867 120.793 119.070 -0.240 0.000 2.610 423 H HA 0.448 5.003 4.556 -0.001 0.000 0.336 423 H C -1.473 173.662 175.328 -0.321 0.000 1.087 423 H CA -0.464 55.487 56.048 -0.163 0.000 1.405 423 H CB 0.326 30.015 29.762 -0.122 0.000 1.460 423 H HN 0.444 nan 8.280 nan 0.000 0.538 424 F N 2.092 122.088 119.950 0.076 0.000 2.536 424 F HA 0.194 4.720 4.527 -0.001 0.000 0.322 424 F C 0.237 176.119 175.800 0.135 0.000 1.144 424 F CA -0.344 57.741 58.000 0.140 0.000 0.924 424 F CB 1.969 41.005 39.000 0.060 0.000 1.181 424 F HN 0.339 nan 8.300 nan 0.000 0.438 425 S N 2.071 117.993 115.700 0.369 0.000 2.704 425 S HA 0.931 5.400 4.470 -0.001 0.000 0.305 425 S C -0.331 174.387 174.600 0.196 0.000 1.107 425 S CA 0.117 58.474 58.200 0.262 0.000 0.993 425 S CB 1.673 65.011 63.200 0.229 0.000 1.110 425 S HN 1.423 nan 8.310 nan 0.000 0.534 426 G N 2.334 111.227 108.800 0.154 0.000 2.742 426 G HA2 0.043 4.003 3.960 -0.001 0.000 0.686 426 G HA3 0.043 4.003 3.960 -0.001 0.000 0.686 426 G C -1.250 173.773 174.900 0.204 0.000 1.220 426 G CA -0.827 44.354 45.100 0.136 0.000 0.783 426 G HN 0.776 nan 8.290 nan 0.000 0.646 427 D N -1.119 119.434 120.400 0.255 0.000 2.406 427 D HA 0.289 4.928 4.640 -0.001 0.000 0.234 427 D C 0.760 177.252 176.300 0.321 0.000 1.196 427 D CA 0.516 54.669 54.000 0.256 0.000 0.881 427 D CB 1.045 41.994 40.800 0.248 0.000 1.205 427 D HN 0.419 nan 8.370 nan 0.000 0.453 428 V N 3.629 123.627 119.914 0.140 0.000 2.334 428 V HA 0.323 4.442 4.120 -0.001 0.000 0.267 428 V C 0.324 176.364 176.094 -0.090 0.000 1.040 428 V CA 0.213 62.552 62.300 0.066 0.000 0.866 428 V CB 0.179 32.018 31.823 0.028 0.000 1.019 428 V HN 0.578 nan 8.190 nan 0.000 0.468 429 Q N 4.877 124.496 119.800 -0.301 0.000 2.854 429 Q HA 0.482 4.822 4.340 -0.001 0.000 0.328 429 Q C -1.250 174.364 176.000 -0.644 0.000 0.808 429 Q CA -1.194 54.319 55.803 -0.483 0.000 0.817 429 Q CB 1.676 30.085 28.738 -0.549 0.000 1.377 429 Q HN 0.482 nan 8.270 nan 0.000 0.497 430 R N 0.860 121.062 120.500 -0.497 0.000 2.565 430 R HA 0.364 4.703 4.340 -0.001 0.000 0.286 430 R C -1.031 175.076 176.300 -0.322 0.000 1.256 430 R CA -0.229 55.685 56.100 -0.311 0.000 1.238 430 R CB -0.189 30.021 30.300 -0.149 0.000 1.153 430 R HN 0.217 nan 8.270 nan 0.000 0.553 431 F N 1.609 121.574 119.950 0.025 0.000 2.506 431 F HA 0.048 4.574 4.527 -0.001 0.000 0.371 431 F C 1.408 177.232 175.800 0.040 0.000 1.078 431 F CA -0.406 57.615 58.000 0.035 0.000 1.195 431 F CB 0.178 39.204 39.000 0.043 0.000 1.099 431 F HN 0.393 nan 8.300 nan 0.000 0.548 432 N N 1.431 120.242 118.700 0.185 0.000 2.412 432 N HA -0.013 4.726 4.740 -0.001 0.000 0.258 432 N C 0.322 175.915 175.510 0.138 0.000 1.236 432 N CA 0.293 53.419 53.050 0.127 0.000 0.882 432 N CB 0.555 39.099 38.487 0.095 0.000 1.066 432 N HN 0.727 nan 8.380 nan 0.000 0.465 433 S N 1.439 117.207 115.700 0.114 0.000 2.846 433 S HA 0.214 4.683 4.470 -0.001 0.000 0.249 433 S C 0.990 175.639 174.600 0.082 0.000 1.028 433 S CA -0.357 57.907 58.200 0.108 0.000 1.043 433 S CB 0.711 63.984 63.200 0.120 0.000 0.990 433 S HN 0.585 nan 8.310 nan 0.000 0.564 434 A N 2.006 124.866 122.820 0.067 0.000 2.209 434 A HA 0.204 4.524 4.320 -0.001 0.000 0.212 434 A C 0.527 178.131 177.584 0.034 0.000 1.158 434 A CA 0.288 52.351 52.037 0.044 0.000 0.742 434 A CB -0.461 18.560 19.000 0.034 0.000 0.790 434 A HN 0.709 nan 8.150 nan 0.000 0.472 435 N N 0.116 118.844 118.700 0.047 0.000 2.617 435 N HA 0.416 5.156 4.740 -0.001 0.000 0.263 435 N C -1.719 173.826 175.510 0.059 0.000 1.074 435 N CA -0.316 52.759 53.050 0.042 0.000 0.841 435 N CB 1.157 39.667 38.487 0.039 0.000 1.221 435 N HN 0.053 nan 8.380 nan 0.000 0.529 436 D N 0.698 121.135 120.400 0.062 0.000 2.651 436 D HA 0.049 4.689 4.640 -0.001 0.000 0.280 436 D C -1.340 175.024 176.300 0.106 0.000 1.496 436 D CA 0.013 54.069 54.000 0.093 0.000 0.792 436 D CB 0.350 41.209 40.800 0.099 0.000 1.144 436 D HN 0.532 nan 8.370 nan 0.000 0.470 437 D N 0.955 121.399 120.400 0.074 0.000 4.535 437 D HA -0.154 4.485 4.640 -0.001 0.000 0.236 437 D C -0.982 175.320 176.300 0.004 0.000 1.142 437 D CA 0.293 54.335 54.000 0.070 0.000 1.102 437 D CB -1.384 39.527 40.800 0.186 0.000 0.703 437 D HN 0.349 nan 8.370 nan 0.000 0.331 438 N N 2.241 120.930 118.700 -0.019 0.000 2.380 438 N HA 0.320 5.060 4.740 -0.001 0.000 0.255 438 N C 1.118 176.590 175.510 -0.064 0.000 1.158 438 N CA 0.177 53.194 53.050 -0.055 0.000 0.878 438 N CB 1.022 39.473 38.487 -0.061 0.000 1.138 438 N HN 0.332 nan 8.380 nan 0.000 0.509 439 V N -6.044 113.842 119.914 -0.047 0.000 3.273 439 V HA 0.095 4.214 4.120 -0.001 0.000 0.208 439 V C 1.791 177.879 176.094 -0.010 0.000 1.464 439 V CA 0.079 62.363 62.300 -0.027 0.000 1.270 439 V CB -0.175 31.643 31.823 -0.007 0.000 1.161 439 V HN -0.003 nan 8.190 nan 0.000 0.512 440 T N 1.130 115.700 114.554 0.026 0.000 2.469 440 T HA -0.317 4.032 4.350 -0.001 0.000 0.254 440 T C 1.906 176.615 174.700 0.015 0.000 1.214 440 T CA 3.062 65.207 62.100 0.075 0.000 1.202 440 T CB -0.629 68.373 68.868 0.224 0.000 0.864 440 T HN 0.593 nan 8.240 nan 0.000 0.408 441 Q N 0.258 119.993 119.800 -0.109 0.000 2.118 441 Q HA -0.161 4.178 4.340 -0.001 0.000 0.211 441 Q C 2.589 178.424 176.000 -0.275 0.000 0.998 441 Q CA 1.765 57.414 55.803 -0.256 0.000 0.872 441 Q CB -0.888 27.492 28.738 -0.597 0.000 0.925 441 Q HN 0.445 nan 8.270 nan 0.000 0.414 442 V N 0.821 120.549 119.914 -0.310 0.000 2.219 442 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 442 V C 2.405 178.640 176.094 0.234 0.000 1.053 442 V CA 2.339 64.630 62.300 -0.015 0.000 1.009 442 V CB -0.791 31.063 31.823 0.051 0.000 0.636 442 V HN 0.354 nan 8.190 nan 0.000 0.445 443 R N -0.089 120.520 120.500 0.181 0.000 2.134 443 R HA -0.236 4.103 4.340 -0.001 0.000 0.248 443 R C 2.393 178.853 176.300 0.267 0.000 1.143 443 R CA 2.462 58.704 56.100 0.238 0.000 0.957 443 R CB -0.702 29.692 30.300 0.158 0.000 0.867 443 R HN 0.660 nan 8.270 nan 0.000 0.441 444 T N 0.544 115.220 114.554 0.204 0.000 2.759 444 T HA -0.202 4.148 4.350 -0.001 0.000 0.269 444 T C 1.306 176.160 174.700 0.257 0.000 1.042 444 T CA 1.508 63.726 62.100 0.197 0.000 1.140 444 T CB -0.402 68.569 68.868 0.172 0.000 0.864 444 T HN 0.274 nan 8.240 nan 0.000 0.455 445 F N 1.105 121.153 119.950 0.163 0.000 2.060 445 F HA -0.058 4.469 4.527 -0.001 0.000 0.295 445 F C 2.164 178.059 175.800 0.158 0.000 1.120 445 F CA 0.587 58.693 58.000 0.177 0.000 1.205 445 F CB -0.979 38.175 39.000 0.257 0.000 0.986 445 F HN 0.098 nan 8.300 nan 0.000 0.470 446 Y N 0.953 121.259 120.300 0.010 0.000 1.977 446 Y HA -0.336 4.214 4.550 -0.001 0.000 0.264 446 Y C 2.234 178.037 175.900 -0.162 0.000 1.167 446 Y CA 2.720 60.723 58.100 -0.162 0.000 1.102 446 Y CB -0.843 37.626 38.460 0.015 0.000 0.948 446 Y HN 0.137 nan 8.280 nan 0.000 0.489 447 L N -0.923 120.371 121.223 0.118 0.000 2.013 447 L HA -0.131 4.209 4.340 -0.001 0.000 0.204 447 L C 2.451 179.291 176.870 -0.051 0.000 1.081 447 L CA 1.423 56.270 54.840 0.011 0.000 0.751 447 L CB -0.816 41.320 42.059 0.128 0.000 0.901 447 L HN 0.041 nan 8.230 nan 0.000 0.440 448 K N 0.475 120.884 120.400 0.016 0.000 1.969 448 K HA -0.136 4.183 4.320 -0.001 0.000 0.216 448 K C 1.856 178.435 176.600 -0.035 0.000 1.048 448 K CA 1.815 58.107 56.287 0.009 0.000 0.948 448 K CB -0.743 31.796 32.500 0.065 0.000 0.726 448 K HN 0.054 nan 8.250 nan 0.000 0.442 449 V N 0.536 120.440 119.914 -0.017 0.000 2.295 449 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 449 V C 1.169 177.109 176.094 -0.258 0.000 1.049 449 V CA 0.743 63.009 62.300 -0.056 0.000 1.024 449 V CB -0.495 31.421 31.823 0.156 0.000 0.648 449 V HN 0.155 nan 8.190 nan 0.000 0.447 450 L N 2.124 123.058 121.223 -0.482 0.000 2.397 450 L HA 0.294 4.634 4.340 -0.001 0.000 0.271 450 L C 0.286 176.941 176.870 -0.359 0.000 1.148 450 L CA 0.095 54.614 54.840 -0.536 0.000 0.825 450 L CB 0.505 42.107 42.059 -0.761 0.000 1.117 450 L HN 0.520 nan 8.230 nan 0.000 0.456 451 N N 1.671 120.196 118.700 -0.292 0.000 2.482 451 N HA 0.039 4.779 4.740 -0.001 0.000 0.279 451 N C 0.637 176.001 175.510 -0.244 0.000 1.182 451 N CA -0.363 52.556 53.050 -0.219 0.000 0.969 451 N CB 0.841 39.236 38.487 -0.154 0.000 1.201 451 N HN 0.577 nan 8.380 nan 0.000 0.523 452 E N 0.648 120.731 120.200 -0.194 0.000 2.147 452 E HA -0.257 4.093 4.350 -0.001 0.000 0.199 452 E C 0.836 177.332 176.600 -0.173 0.000 1.005 452 E CA 1.778 58.066 56.400 -0.186 0.000 0.810 452 E CB -0.023 29.602 29.700 -0.125 0.000 0.736 452 E HN 0.652 nan 8.360 nan 0.000 0.460 453 E N 0.399 120.515 120.200 -0.141 0.000 2.017 453 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 453 E C 2.173 178.697 176.600 -0.127 0.000 0.997 453 E CA 1.389 57.721 56.400 -0.114 0.000 0.804 453 E CB -0.409 29.245 29.700 -0.076 0.000 0.757 453 E HN 0.399 nan 8.360 nan 0.000 0.448 454 Q N 0.077 119.785 119.800 -0.153 0.000 2.084 454 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 454 Q C 2.345 178.226 176.000 -0.198 0.000 0.978 454 Q CA 1.086 56.796 55.803 -0.154 0.000 0.844 454 Q CB -0.251 28.347 28.738 -0.233 0.000 0.898 454 Q HN 0.192 nan 8.270 nan 0.000 0.426 455 R N 1.151 121.465 120.500 -0.309 0.000 2.133 455 R HA -0.205 4.134 4.340 -0.001 0.000 0.247 455 R C 2.281 178.427 176.300 -0.257 0.000 1.151 455 R CA 1.787 57.630 56.100 -0.427 0.000 0.971 455 R CB -0.029 29.917 30.300 -0.590 0.000 0.866 455 R HN 0.098 nan 8.270 nan 0.000 0.447 456 K N 0.226 120.522 120.400 -0.172 0.000 2.007 456 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 456 K C 2.031 178.600 176.600 -0.051 0.000 1.047 456 K CA 1.309 57.536 56.287 -0.098 0.000 0.937 456 K CB -0.015 32.438 32.500 -0.078 0.000 0.718 456 K HN 0.141 nan 8.250 nan 0.000 0.438 457 R N 0.628 121.106 120.500 -0.037 0.000 2.120 457 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 457 R C 2.423 178.757 176.300 0.057 0.000 1.123 457 R CA 1.087 57.197 56.100 0.017 0.000 0.975 457 R CB -0.471 29.840 30.300 0.019 0.000 0.866 457 R HN 0.222 nan 8.270 nan 0.000 0.446 458 L N 0.789 122.026 121.223 0.023 0.000 1.943 458 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 458 L C 2.197 179.100 176.870 0.056 0.000 1.074 458 L CA 1.873 56.764 54.840 0.084 0.000 0.759 458 L CB -0.835 41.232 42.059 0.013 0.000 0.888 458 L HN 0.164 nan 8.230 nan 0.000 0.433 459 C N 0.142 119.424 119.300 -0.030 0.000 2.385 459 C HA -0.225 4.234 4.460 -0.001 0.000 0.275 459 C C 2.576 177.561 174.990 -0.008 0.000 1.207 459 C CA 1.355 60.345 59.018 -0.047 0.000 1.760 459 C CB -1.334 26.380 27.740 -0.044 0.000 2.051 459 C HN 0.643 nan 8.230 nan 0.000 0.467 460 E N 0.624 120.847 120.200 0.038 0.000 2.058 460 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 460 E C 1.799 178.494 176.600 0.157 0.000 0.997 460 E CA 1.519 57.978 56.400 0.098 0.000 0.801 460 E CB -0.413 29.338 29.700 0.085 0.000 0.746 460 E HN 0.727 nan 8.360 nan 0.000 0.450 461 N N 0.502 119.317 118.700 0.191 0.000 2.120 461 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 461 N C 1.983 177.719 175.510 0.377 0.000 1.024 461 N CA 0.843 54.100 53.050 0.345 0.000 0.852 461 N CB -0.064 38.703 38.487 0.466 0.000 1.003 461 N HN 0.095 nan 8.380 nan 0.000 0.424 462 I N 1.105 121.694 120.570 0.033 0.000 2.142 462 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 462 I C 2.548 178.540 176.117 -0.208 0.000 1.078 462 I CA 0.909 61.934 61.300 -0.458 0.000 1.343 462 I CB -0.494 37.117 38.000 -0.649 0.000 1.046 462 I HN 0.155 nan 8.210 nan 0.000 0.405 463 A N 1.143 123.877 122.820 -0.144 0.000 1.908 463 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 463 A C 2.436 179.912 177.584 -0.179 0.000 1.181 463 A CA 1.994 53.962 52.037 -0.116 0.000 0.627 463 A CB -1.557 17.483 19.000 0.066 0.000 0.818 463 A HN 0.497 nan 8.150 nan 0.000 0.445 464 G N -1.656 107.120 108.800 -0.039 0.000 2.475 464 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.220 464 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.220 464 G C 1.633 176.467 174.900 -0.111 0.000 1.125 464 G CA 1.466 46.466 45.100 -0.166 0.000 0.755 464 G HN 0.706 nan 8.290 nan 0.000 0.565 465 H N -0.236 118.861 119.070 0.046 0.000 2.337 465 H HA 0.130 4.686 4.556 -0.001 0.000 0.311 465 H C 2.415 177.822 175.328 0.132 0.000 1.054 465 H CA 0.811 56.995 56.048 0.228 0.000 1.385 465 H CB -0.402 29.738 29.762 0.629 0.000 1.437 465 H HN 0.153 nan 8.280 nan 0.000 0.553 466 L N 2.661 123.983 121.223 0.165 0.000 2.263 466 L HA -0.186 4.153 4.340 -0.001 0.000 0.216 466 L C 2.248 178.961 176.870 -0.261 0.000 1.111 466 L CA 2.133 56.698 54.840 -0.459 0.000 0.773 466 L CB -0.676 40.768 42.059 -1.025 0.000 0.906 466 L HN 0.338 nan 8.230 nan 0.000 0.439 467 K N -1.741 118.514 120.400 -0.241 0.000 2.360 467 K HA -0.135 4.185 4.320 -0.001 0.000 0.201 467 K C 1.329 177.843 176.600 -0.142 0.000 1.046 467 K CA 1.796 57.937 56.287 -0.243 0.000 0.945 467 K CB -0.505 31.678 32.500 -0.527 0.000 0.750 467 K HN 0.341 nan 8.250 nan 0.000 0.464 468 D N 0.400 120.741 120.400 -0.098 0.000 2.339 468 D HA 0.132 4.771 4.640 -0.001 0.000 0.217 468 D C -0.091 176.211 176.300 0.003 0.000 1.050 468 D CA 0.373 54.344 54.000 -0.049 0.000 0.856 468 D CB 0.493 41.252 40.800 -0.069 0.000 0.922 468 D HN 0.419 nan 8.370 nan 0.000 0.518 469 A N 0.562 123.386 122.820 0.006 0.000 2.295 469 A HA 0.344 4.663 4.320 -0.001 0.000 0.318 469 A C 0.361 177.912 177.584 -0.056 0.000 1.134 469 A CA -0.445 51.600 52.037 0.013 0.000 0.827 469 A CB 0.999 20.037 19.000 0.063 0.000 1.136 469 A HN -0.044 nan 8.150 nan 0.000 0.493 470 Q N -0.195 119.563 119.800 -0.070 0.000 2.354 470 Q HA 0.003 4.342 4.340 -0.001 0.000 0.310 470 Q C 0.759 176.688 176.000 -0.120 0.000 1.104 470 Q CA -0.004 55.764 55.803 -0.059 0.000 0.968 470 Q CB 0.175 28.905 28.738 -0.013 0.000 1.251 470 Q HN 0.658 nan 8.270 nan 0.000 0.411 471 L N 2.915 124.134 121.223 -0.007 0.000 2.042 471 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 471 L C 1.715 178.587 176.870 0.005 0.000 1.076 471 L CA 1.651 56.493 54.840 0.003 0.000 0.749 471 L CB -1.104 40.989 42.059 0.056 0.000 0.893 471 L HN 0.855 nan 8.230 nan 0.000 0.432 472 F N -1.151 118.812 119.950 0.022 0.000 2.216 472 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 472 F C 2.180 177.999 175.800 0.031 0.000 1.085 472 F CA 1.171 59.185 58.000 0.023 0.000 1.326 472 F CB -0.913 38.103 39.000 0.026 0.000 1.027 472 F HN 0.019 nan 8.300 nan 0.000 0.497 473 I N 0.517 120.458 120.570 -1.047 0.000 2.406 473 I HA -0.208 3.962 4.170 -0.001 0.000 0.249 473 I C 2.499 178.450 176.117 -0.278 0.000 1.122 473 I CA 0.946 61.788 61.300 -0.763 0.000 1.431 473 I CB -0.536 37.050 38.000 -0.690 0.000 1.087 473 I HN 0.262 nan 8.210 nan 0.000 0.424 474 Q N 0.980 120.641 119.800 -0.232 0.000 2.030 474 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 474 Q C 2.179 178.122 176.000 -0.095 0.000 0.986 474 Q CA 1.515 57.217 55.803 -0.168 0.000 0.843 474 Q CB -0.272 28.385 28.738 -0.135 0.000 0.904 474 Q HN 0.488 nan 8.270 nan 0.000 0.420 475 K N 0.979 121.349 120.400 -0.049 0.000 2.044 475 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 475 K C 2.162 178.757 176.600 -0.009 0.000 1.049 475 K CA 1.342 57.626 56.287 -0.005 0.000 0.927 475 K CB -0.098 32.427 32.500 0.041 0.000 0.713 475 K HN 0.107 nan 8.250 nan 0.000 0.443 476 K N 0.385 120.783 120.400 -0.003 0.000 2.020 476 K HA -0.176 4.143 4.320 -0.001 0.000 0.212 476 K C 2.333 178.896 176.600 -0.062 0.000 1.050 476 K CA 1.477 57.762 56.287 -0.004 0.000 0.929 476 K CB -0.318 32.203 32.500 0.034 0.000 0.714 476 K HN 0.178 nan 8.250 nan 0.000 0.443 477 A N 1.236 124.017 122.820 -0.064 0.000 1.883 477 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 477 A C 2.455 179.966 177.584 -0.121 0.000 1.186 477 A CA 1.741 53.705 52.037 -0.123 0.000 0.624 477 A CB -0.800 18.169 19.000 -0.052 0.000 0.822 477 A HN 0.100 nan 8.150 nan 0.000 0.444 478 V N 0.671 120.597 119.914 0.020 0.000 2.407 478 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 478 V C 2.601 178.697 176.094 0.003 0.000 1.055 478 V CA 2.487 64.841 62.300 0.089 0.000 1.049 478 V CB -0.691 31.151 31.823 0.032 0.000 0.662 478 V HN 0.779 nan 8.190 nan 0.000 0.455 479 K N 1.459 121.831 120.400 -0.047 0.000 2.103 479 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 479 K C 1.560 178.093 176.600 -0.111 0.000 1.048 479 K CA 2.325 58.578 56.287 -0.056 0.000 0.930 479 K CB -0.643 31.833 32.500 -0.040 0.000 0.716 479 K HN 0.638 nan 8.250 nan 0.000 0.444 480 N N -0.894 117.674 118.700 -0.221 0.000 2.250 480 N HA 0.012 4.751 4.740 -0.001 0.000 0.181 480 N C 1.502 176.795 175.510 -0.362 0.000 1.017 480 N CA 1.118 53.979 53.050 -0.315 0.000 0.866 480 N CB -0.179 38.035 38.487 -0.456 0.000 0.985 480 N HN 0.096 nan 8.380 nan 0.000 0.429 481 F N 1.002 120.761 119.950 -0.318 0.000 2.234 481 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 481 F C 2.318 177.882 175.800 -0.394 0.000 1.087 481 F CA 0.515 58.160 58.000 -0.592 0.000 1.340 481 F CB 0.023 38.565 39.000 -0.763 0.000 1.031 481 F HN -0.004 nan 8.300 nan 0.000 0.500 482 S N -0.741 114.935 115.700 -0.039 0.000 2.461 482 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 482 S C 1.183 175.784 174.600 0.003 0.000 1.005 482 S CA 0.854 59.051 58.200 -0.004 0.000 0.942 482 S CB -0.238 62.967 63.200 0.009 0.000 0.776 482 S HN 0.365 nan 8.310 nan 0.000 0.514 483 D N 1.120 121.495 120.400 -0.041 0.000 2.363 483 D HA 0.050 4.690 4.640 -0.001 0.000 0.220 483 D C 1.455 177.748 176.300 -0.012 0.000 0.994 483 D CA 0.410 54.393 54.000 -0.029 0.000 0.890 483 D CB 0.140 40.920 40.800 -0.033 0.000 0.906 483 D HN 0.290 nan 8.370 nan 0.000 0.530 484 V N -0.687 119.219 119.914 -0.014 0.000 2.949 484 V HA 0.063 4.182 4.120 -0.001 0.000 0.245 484 V C 0.559 176.741 176.094 0.146 0.000 1.086 484 V CA 0.318 62.641 62.300 0.038 0.000 1.097 484 V CB -0.191 31.642 31.823 0.016 0.000 0.762 484 V HN 0.352 nan 8.190 nan 0.000 0.470 485 H N -1.260 117.802 119.070 -0.013 0.000 3.411 485 H HA 0.043 4.599 4.556 -0.001 0.000 0.378 485 H C -2.639 172.700 175.328 0.017 0.000 1.619 485 H CA -0.794 55.257 56.048 0.006 0.000 1.657 485 H CB 1.624 31.387 29.762 0.003 0.000 2.666 485 H HN -0.141 nan 8.280 nan 0.000 0.380 486 P HA -0.336 nan 4.420 nan 0.000 0.225 486 P C 1.325 178.639 177.300 0.024 0.000 1.154 486 P CA 2.113 65.318 63.100 0.176 0.000 0.933 486 P CB 0.142 31.974 31.700 0.220 0.000 0.790 487 E N -1.899 118.220 120.200 -0.135 0.000 2.110 487 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 487 E C 2.073 178.564 176.600 -0.182 0.000 0.988 487 E CA 0.738 57.029 56.400 -0.182 0.000 0.804 487 E CB -0.472 29.146 29.700 -0.137 0.000 0.745 487 E HN 0.093 nan 8.360 nan 0.000 0.458 488 Y N 1.027 120.966 120.300 -0.601 0.000 2.014 488 Y HA -0.188 4.362 4.550 -0.001 0.000 0.270 488 Y C 2.312 178.050 175.900 -0.270 0.000 1.145 488 Y CA 2.098 59.881 58.100 -0.530 0.000 1.106 488 Y CB -1.097 36.859 38.460 -0.840 0.000 0.968 488 Y HN 0.085 nan 8.280 nan 0.000 0.484 489 G N -1.308 107.522 108.800 0.050 0.000 2.421 489 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.216 489 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.216 489 G C 2.029 176.936 174.900 0.012 0.000 1.171 489 G CA 1.316 46.427 45.100 0.019 0.000 0.775 489 G HN 0.489 nan 8.290 nan 0.000 0.543 490 S N 0.046 115.751 115.700 0.010 0.000 2.368 490 S HA -0.210 4.259 4.470 -0.001 0.000 0.226 490 S C 2.433 177.036 174.600 0.005 0.000 1.044 490 S CA 1.977 60.183 58.200 0.009 0.000 1.062 490 S CB -0.294 62.915 63.200 0.014 0.000 0.931 490 S HN 0.421 nan 8.310 nan 0.000 0.440 491 R N 0.222 120.726 120.500 0.007 0.000 2.083 491 R HA -0.050 4.289 4.340 -0.001 0.000 0.237 491 R C 2.293 178.590 176.300 -0.005 0.000 1.137 491 R CA 1.890 57.992 56.100 0.004 0.000 0.951 491 R CB -0.358 29.949 30.300 0.012 0.000 0.851 491 R HN 0.430 nan 8.270 nan 0.000 0.434 492 I N 0.588 121.150 120.570 -0.014 0.000 2.076 492 I HA -0.317 3.853 4.170 -0.001 0.000 0.237 492 I C 2.469 178.564 176.117 -0.037 0.000 1.059 492 I CA 1.549 62.812 61.300 -0.063 0.000 1.317 492 I CB -1.238 36.659 38.000 -0.172 0.000 1.037 492 I HN 0.294 nan 8.210 nan 0.000 0.398 493 Q N 1.561 121.344 119.800 -0.029 0.000 2.118 493 Q HA -0.251 4.088 4.340 -0.001 0.000 0.211 493 Q C 2.110 178.110 176.000 -0.000 0.000 0.998 493 Q CA 2.928 58.722 55.803 -0.014 0.000 0.872 493 Q CB -0.555 28.180 28.738 -0.004 0.000 0.925 493 Q HN 0.476 nan 8.270 nan 0.000 0.414 494 A N 0.266 123.086 122.820 -0.001 0.000 1.873 494 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 494 A C 2.232 179.816 177.584 0.001 0.000 1.193 494 A CA 1.842 53.877 52.037 -0.002 0.000 0.629 494 A CB -1.047 17.948 19.000 -0.007 0.000 0.826 494 A HN 0.495 nan 8.150 nan 0.000 0.447 495 L N -0.675 120.555 121.223 0.011 0.000 2.013 495 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 495 L C 2.557 179.502 176.870 0.125 0.000 1.073 495 L CA 0.930 55.792 54.840 0.038 0.000 0.753 495 L CB -0.657 41.456 42.059 0.090 0.000 0.890 495 L HN 0.321 nan 8.230 nan 0.000 0.432 496 L N -0.095 121.198 121.223 0.117 0.000 1.997 496 L HA -0.310 4.030 4.340 -0.001 0.000 0.216 496 L C 2.442 179.380 176.870 0.114 0.000 1.074 496 L CA 2.064 56.978 54.840 0.123 0.000 0.763 496 L CB -1.501 40.568 42.059 0.017 0.000 0.890 496 L HN 0.422 nan 8.230 nan 0.000 0.434 497 D N -0.339 120.092 120.400 0.053 0.000 2.133 497 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 497 D C 2.174 178.491 176.300 0.027 0.000 0.997 497 D CA 1.227 55.246 54.000 0.033 0.000 0.840 497 D CB 0.018 40.825 40.800 0.013 0.000 0.947 497 D HN 0.377 nan 8.370 nan 0.000 0.452 498 K N -0.188 120.210 120.400 -0.005 0.000 2.002 498 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 498 K C 2.317 178.901 176.600 -0.027 0.000 1.048 498 K CA 0.915 57.165 56.287 -0.062 0.000 0.930 498 K CB -0.279 32.123 32.500 -0.163 0.000 0.714 498 K HN 0.111 nan 8.250 nan 0.000 0.438 499 Y N 1.559 121.853 120.300 -0.011 0.000 2.193 499 Y HA -0.197 4.353 4.550 -0.001 0.000 0.285 499 Y C 1.442 177.338 175.900 -0.007 0.000 1.166 499 Y CA 1.128 59.223 58.100 -0.008 0.000 1.181 499 Y CB -0.301 38.152 38.460 -0.011 0.000 0.976 499 Y HN 0.109 nan 8.280 nan 0.000 0.520 500 N N 1.804 120.595 118.700 0.153 0.000 2.482 500 N HA -0.037 4.703 4.740 -0.001 0.000 0.220 500 N C 0.148 175.691 175.510 0.054 0.000 1.255 500 N CA 0.743 53.843 53.050 0.083 0.000 0.850 500 N CB -0.717 37.804 38.487 0.057 0.000 1.127 500 N HN 0.410 nan 8.380 nan 0.000 0.475 501 E N 0.000 120.232 120.200 0.053 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 501 E CA 0.000 56.417 56.400 0.028 0.000 0.976 501 E CB 0.000 29.719 29.700 0.032 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440