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_A DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.031 0.000 1.280 3 N CA 0.000 53.066 53.050 0.026 0.000 0.885 3 N CB 0.000 38.514 38.487 0.044 0.000 1.341 4 R N -0.094 120.424 120.500 0.030 0.000 2.740 4 R HA 0.448 4.787 4.340 -0.002 0.000 0.223 4 R C -0.197 176.137 176.300 0.057 0.000 1.362 4 R CA -0.844 55.276 56.100 0.034 0.000 1.069 4 R CB -0.078 30.234 30.300 0.019 0.000 1.739 4 R HN 0.639 nan 8.270 nan 0.000 0.533 5 D N 0.379 120.811 120.400 0.053 0.000 2.419 5 D HA -0.031 4.608 4.640 -0.002 0.000 0.236 5 D C -1.689 174.678 176.300 0.112 0.000 1.165 5 D CA -1.123 52.922 54.000 0.075 0.000 0.882 5 D CB 0.223 41.059 40.800 0.060 0.000 1.201 5 D HN 0.132 nan 8.370 nan 0.000 0.443 6 P HA -0.205 nan 4.420 nan 0.000 0.217 6 P C 1.333 178.781 177.300 0.247 0.000 1.151 6 P CA 2.593 65.849 63.100 0.260 0.000 0.849 6 P CB -0.024 31.843 31.700 0.279 0.000 0.787 7 A N -0.768 122.133 122.820 0.135 0.000 1.877 7 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 7 A C 2.409 179.934 177.584 -0.099 0.000 1.186 7 A CA 2.282 54.231 52.037 -0.145 0.000 0.620 7 A CB -1.584 17.283 19.000 -0.222 0.000 0.822 7 A HN 0.129 nan 8.150 nan 0.000 0.443 8 S N 0.141 115.820 115.700 -0.034 0.000 2.387 8 S HA -0.131 4.338 4.470 -0.002 0.000 0.230 8 S C 0.890 175.469 174.600 -0.035 0.000 1.035 8 S CA 1.388 59.567 58.200 -0.035 0.000 1.014 8 S CB -0.340 62.851 63.200 -0.014 0.000 0.836 8 S HN 0.577 nan 8.310 nan 0.000 0.466 9 D N 1.060 121.453 120.400 -0.012 0.000 2.434 9 D HA 0.053 4.691 4.640 -0.002 0.000 0.232 9 D C 1.581 177.850 176.300 -0.052 0.000 1.166 9 D CA -0.022 53.919 54.000 -0.097 0.000 0.830 9 D CB 0.001 40.677 40.800 -0.206 0.000 0.960 9 D HN 0.300 nan 8.370 nan 0.000 0.497 10 Q N 0.441 120.260 119.800 0.032 0.000 2.061 10 Q HA -0.154 4.184 4.340 -0.002 0.000 0.204 10 Q C 1.794 177.878 176.000 0.141 0.000 0.984 10 Q CA 1.235 57.107 55.803 0.114 0.000 0.846 10 Q CB 0.068 28.817 28.738 0.018 0.000 0.902 10 Q HN 0.376 nan 8.270 nan 0.000 0.421 11 M N -0.196 119.436 119.600 0.053 0.000 2.288 11 M HA -0.095 4.383 4.480 -0.002 0.000 0.266 11 M C 2.255 178.627 176.300 0.120 0.000 1.072 11 M CA 0.921 56.269 55.300 0.079 0.000 1.132 11 M CB -0.202 32.390 32.600 -0.013 0.000 1.386 11 M HN 0.067 nan 8.290 nan 0.000 0.432 12 K N -0.016 120.377 120.400 -0.013 0.000 2.032 12 K HA -0.202 4.117 4.320 -0.002 0.000 0.209 12 K C 1.844 178.427 176.600 -0.030 0.000 1.048 12 K CA 1.419 57.656 56.287 -0.084 0.000 0.927 12 K CB -0.035 32.312 32.500 -0.255 0.000 0.712 12 K HN 0.398 nan 8.250 nan 0.000 0.441 13 H N -1.723 117.434 119.070 0.145 0.000 2.436 13 H HA -0.114 4.441 4.556 -0.002 0.000 0.294 13 H C 1.668 177.089 175.328 0.155 0.000 1.048 13 H CA 1.047 57.173 56.048 0.129 0.000 1.353 13 H CB -0.369 29.472 29.762 0.130 0.000 1.414 13 H HN 0.400 nan 8.280 nan 0.000 0.536 14 W N 2.566 123.950 121.300 0.139 0.000 2.354 14 W HA -0.200 4.459 4.660 -0.002 0.000 0.315 14 W C 2.750 179.306 176.519 0.061 0.000 1.206 14 W CA 2.327 59.726 57.345 0.091 0.000 1.290 14 W CB -0.008 29.491 29.460 0.066 0.000 1.152 14 W HN 0.073 nan 8.180 nan 0.000 0.489 15 K N 0.546 121.198 120.400 0.420 0.000 1.977 15 K HA -0.310 4.008 4.320 -0.002 0.000 0.218 15 K C 1.892 178.531 176.600 0.064 0.000 1.051 15 K CA 2.533 58.972 56.287 0.253 0.000 0.953 15 K CB -0.746 31.870 32.500 0.193 0.000 0.727 15 K HN 0.117 nan 8.250 nan 0.000 0.445 16 E N 0.307 120.557 120.200 0.082 0.000 2.113 16 E HA -0.364 3.985 4.350 -0.002 0.000 0.210 16 E C 2.177 178.769 176.600 -0.013 0.000 1.040 16 E CA 2.243 58.674 56.400 0.052 0.000 0.847 16 E CB -0.169 29.601 29.700 0.117 0.000 0.755 16 E HN 0.486 nan 8.360 nan 0.000 0.459 17 Q N 0.736 120.507 119.800 -0.048 0.000 2.065 17 Q HA -0.269 4.070 4.340 -0.002 0.000 0.213 17 Q C 0.599 176.482 176.000 -0.194 0.000 1.012 17 Q CA 2.255 57.971 55.803 -0.145 0.000 0.876 17 Q CB -0.151 28.424 28.738 -0.271 0.000 0.954 17 Q HN 0.197 nan 8.270 nan 0.000 0.413 18 R N -0.163 120.167 120.500 -0.283 0.000 4.231 18 R HA 0.516 4.854 4.340 -0.002 0.000 0.250 18 R C 0.759 176.986 176.300 -0.123 0.000 1.600 18 R CA 0.269 56.228 56.100 -0.235 0.000 1.523 18 R CB 0.302 30.392 30.300 -0.350 0.000 1.422 18 R HN 0.263 nan 8.270 nan 0.000 0.759 19 A N 2.138 124.910 122.820 -0.079 0.000 2.106 19 A HA -0.262 4.057 4.320 -0.002 0.000 0.207 19 A C 2.298 179.866 177.584 -0.027 0.000 1.226 19 A CA 2.018 54.033 52.037 -0.037 0.000 0.783 19 A CB -1.261 17.723 19.000 -0.026 0.000 0.826 19 A HN 0.668 nan 8.150 nan 0.000 0.507 20 A N -1.419 121.386 122.820 -0.026 0.000 2.015 20 A HA -0.004 4.315 4.320 -0.002 0.000 0.219 20 A C 1.466 179.038 177.584 -0.020 0.000 1.163 20 A CA 1.283 53.310 52.037 -0.018 0.000 0.646 20 A CB -0.563 18.428 19.000 -0.017 0.000 0.806 20 A HN 0.730 nan 8.150 nan 0.000 0.448 21 Q N 0.054 119.832 119.800 -0.035 0.000 2.326 21 Q HA 0.053 4.391 4.340 -0.002 0.000 0.314 21 Q C -0.675 175.315 176.000 -0.018 0.000 1.091 21 Q CA 0.378 56.159 55.803 -0.036 0.000 0.974 21 Q CB 0.355 29.054 28.738 -0.066 0.000 1.220 21 Q HN 0.187 nan 8.270 nan 0.000 0.398 22 K N 4.189 124.585 120.400 -0.007 0.000 2.143 22 K HA 0.366 4.684 4.320 -0.002 0.000 0.272 22 K C -2.372 174.243 176.600 0.025 0.000 1.001 22 K CA -1.755 54.538 56.287 0.010 0.000 0.915 22 K CB 0.850 33.356 32.500 0.009 0.000 1.047 22 K HN 0.443 nan 8.250 nan 0.000 0.458 23 P HA -0.032 nan 4.420 nan 0.000 0.265 23 P C -0.530 176.803 177.300 0.056 0.000 1.187 23 P CA 0.168 63.311 63.100 0.071 0.000 0.766 23 P CB 0.450 32.191 31.700 0.070 0.000 0.820 24 D N 0.529 120.973 120.400 0.072 0.000 2.371 24 D HA 0.090 4.729 4.640 -0.002 0.000 0.242 24 D C -0.015 176.309 176.300 0.039 0.000 1.218 24 D CA -0.060 53.971 54.000 0.052 0.000 0.945 24 D CB 0.782 41.621 40.800 0.065 0.000 1.137 24 D HN -0.012 nan 8.370 nan 0.000 0.464 25 V N 1.993 121.923 119.914 0.027 0.000 2.498 25 V HA 0.001 4.119 4.120 -0.002 0.000 0.279 25 V C 0.324 176.427 176.094 0.015 0.000 1.048 25 V CA -0.648 61.663 62.300 0.019 0.000 0.967 25 V CB 1.280 33.111 31.823 0.013 0.000 0.988 25 V HN 0.288 nan 8.190 nan 0.000 0.473 26 L N 7.215 128.445 121.223 0.010 0.000 2.500 26 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 26 L C 0.476 177.346 176.870 -0.000 0.000 1.149 26 L CA 0.837 55.679 54.840 0.002 0.000 0.897 26 L CB 0.331 42.390 42.059 -0.001 0.000 1.178 26 L HN 0.954 nan 8.230 nan 0.000 0.473 27 T N 1.181 115.732 114.554 -0.005 0.000 2.883 27 T HA 0.760 5.108 4.350 -0.002 0.000 0.284 27 T C 0.259 174.952 174.700 -0.012 0.000 1.041 27 T CA -0.055 62.042 62.100 -0.005 0.000 1.007 27 T CB 1.267 70.134 68.868 -0.002 0.000 1.220 27 T HN 0.804 nan 8.240 nan 0.000 0.552 28 T N -1.951 112.599 114.554 -0.007 0.000 2.824 28 T HA 0.505 4.854 4.350 -0.002 0.000 0.277 28 T C 1.824 176.516 174.700 -0.013 0.000 0.975 28 T CA -0.069 62.025 62.100 -0.010 0.000 0.966 28 T CB 0.378 69.245 68.868 -0.001 0.000 1.054 28 T HN 0.950 nan 8.240 nan 0.000 0.533 29 G N -0.153 108.639 108.800 -0.013 0.000 2.475 29 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.220 29 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.220 29 G C 1.436 176.339 174.900 0.004 0.000 1.125 29 G CA 0.532 45.629 45.100 -0.005 0.000 0.755 29 G HN 1.072 nan 8.290 nan 0.000 0.565 30 G N -0.661 108.142 108.800 0.005 0.000 2.848 30 G HA2 0.355 4.313 3.960 -0.002 0.000 0.208 30 G HA3 0.355 4.313 3.960 -0.002 0.000 0.208 30 G C 1.318 176.221 174.900 0.004 0.000 1.152 30 G CA 0.697 45.800 45.100 0.006 0.000 0.789 30 G HN 1.430 nan 8.290 nan 0.000 0.531 31 G N -0.191 108.610 108.800 0.002 0.000 2.217 31 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.246 31 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.246 31 G C 0.265 175.167 174.900 0.003 0.000 0.990 31 G CA -0.020 45.082 45.100 0.002 0.000 0.627 31 G HN 0.623 nan 8.290 nan 0.000 0.522 32 N N 2.970 121.672 118.700 0.004 0.000 2.440 32 N HA 0.426 5.165 4.740 -0.002 0.000 0.265 32 N C -2.594 172.918 175.510 0.005 0.000 1.239 32 N CA -0.817 52.236 53.050 0.005 0.000 0.909 32 N CB 0.845 39.336 38.487 0.007 0.000 1.066 32 N HN 0.215 nan 8.380 nan 0.000 0.474 33 P HA 0.016 nan 4.420 nan 0.000 0.269 33 P C -0.569 176.735 177.300 0.006 0.000 1.209 33 P CA -0.161 62.943 63.100 0.005 0.000 0.776 33 P CB 0.724 32.428 31.700 0.006 0.000 0.876 34 V N 2.922 122.839 119.914 0.006 0.000 2.439 34 V HA 0.339 4.457 4.120 -0.002 0.000 0.282 34 V C 1.604 177.702 176.094 0.007 0.000 1.039 34 V CA 0.468 62.773 62.300 0.008 0.000 0.913 34 V CB 0.928 32.755 31.823 0.007 0.000 0.983 34 V HN 0.804 nan 8.190 nan 0.000 0.460 35 G N 3.013 111.818 108.800 0.009 0.000 2.395 35 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.214 35 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.214 35 G C 0.194 175.097 174.900 0.005 0.000 1.177 35 G CA 0.848 45.952 45.100 0.007 0.000 0.794 35 G HN 0.731 nan 8.290 nan 0.000 0.532 36 D N -1.596 118.808 120.400 0.007 0.000 2.478 36 D HA 0.221 4.860 4.640 -0.002 0.000 0.240 36 D C 0.327 176.631 176.300 0.007 0.000 1.364 36 D CA -0.569 53.433 54.000 0.004 0.000 0.987 36 D CB 1.217 42.018 40.800 0.001 0.000 1.328 36 D HN -0.036 nan 8.370 nan 0.000 0.584 37 K N 2.975 123.378 120.400 0.005 0.000 2.404 37 K HA 0.196 4.514 4.320 -0.002 0.000 0.194 37 K C 0.860 177.463 176.600 0.006 0.000 1.023 37 K CA 0.125 56.418 56.287 0.010 0.000 1.094 37 K CB 0.299 32.802 32.500 0.004 0.000 0.841 37 K HN 0.553 nan 8.250 nan 0.000 0.523 38 L N -0.057 121.164 121.223 -0.003 0.000 2.590 38 L HA 0.150 4.488 4.340 -0.002 0.000 0.227 38 L C 0.050 176.909 176.870 -0.018 0.000 1.099 38 L CA 0.036 54.869 54.840 -0.012 0.000 0.872 38 L CB 0.160 42.209 42.059 -0.015 0.000 1.088 38 L HN -0.019 nan 8.230 nan 0.000 0.479 39 N N 0.101 118.791 118.700 -0.016 0.000 2.461 39 N HA 0.247 4.985 4.740 -0.002 0.000 0.284 39 N C -0.851 174.639 175.510 -0.033 0.000 1.049 39 N CA -0.124 52.908 53.050 -0.029 0.000 0.889 39 N CB 2.118 40.590 38.487 -0.025 0.000 1.365 39 N HN -0.122 nan 8.380 nan 0.000 0.499 40 S N 1.367 117.028 115.700 -0.065 0.000 2.572 40 S HA 0.106 4.575 4.470 -0.002 0.000 0.279 40 S C 0.572 175.132 174.600 -0.067 0.000 1.341 40 S CA -0.463 57.682 58.200 -0.091 0.000 1.043 40 S CB 0.826 63.898 63.200 -0.213 0.000 0.887 40 S HN 0.423 nan 8.310 nan 0.000 0.516 41 L N 4.185 125.381 121.223 -0.046 0.000 2.433 41 L HA 0.273 4.612 4.340 -0.002 0.000 0.284 41 L C 0.320 177.165 176.870 -0.042 0.000 1.120 41 L CA 0.280 55.103 54.840 -0.029 0.000 0.879 41 L CB -0.343 41.713 42.059 -0.004 0.000 1.232 41 L HN 0.807 nan 8.230 nan 0.000 0.454 42 T N 1.177 115.706 114.554 -0.042 0.000 2.908 42 T HA 0.361 4.709 4.350 -0.002 0.000 0.290 42 T C -0.190 174.493 174.700 -0.028 0.000 1.034 42 T CA -0.787 61.287 62.100 -0.043 0.000 1.010 42 T CB 1.769 70.604 68.868 -0.054 0.000 1.068 42 T HN 0.294 nan 8.240 nan 0.000 0.481 43 V N 2.636 122.536 119.914 -0.024 0.000 2.364 43 V HA 0.562 4.680 4.120 -0.002 0.000 0.252 43 V C 0.654 176.737 176.094 -0.018 0.000 1.075 43 V CA 1.290 63.580 62.300 -0.017 0.000 1.033 43 V CB -1.122 30.693 31.823 -0.013 0.000 1.116 43 V HN 1.726 nan 8.190 nan 0.000 0.488 44 G N 6.998 115.787 108.800 -0.017 0.000 2.719 44 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.686 44 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.686 44 G C -1.500 173.387 174.900 -0.021 0.000 1.201 44 G CA -0.267 44.824 45.100 -0.017 0.000 0.768 44 G HN 0.581 nan 8.290 nan 0.000 0.629 45 P HA -0.110 nan 4.420 nan 0.000 0.224 45 P C 0.923 178.208 177.300 -0.025 0.000 1.142 45 P CA 1.223 64.309 63.100 -0.022 0.000 0.778 45 P CB 0.085 31.774 31.700 -0.018 0.000 0.764 46 R N -1.165 119.320 120.500 -0.024 0.000 2.563 46 R HA 0.320 4.659 4.340 -0.002 0.000 0.443 46 R C 0.919 177.203 176.300 -0.026 0.000 0.956 46 R CA -0.231 55.854 56.100 -0.025 0.000 1.141 46 R CB 1.043 31.331 30.300 -0.021 0.000 1.553 46 R HN 0.085 nan 8.270 nan 0.000 0.577 47 G N 1.718 110.502 108.800 -0.027 0.000 2.531 47 G HA2 0.490 4.449 3.960 -0.002 0.000 0.313 47 G HA3 0.490 4.449 3.960 -0.002 0.000 0.313 47 G C -2.469 172.411 174.900 -0.033 0.000 1.238 47 G CA -1.176 43.909 45.100 -0.025 0.000 0.994 47 G HN -0.183 nan 8.290 nan 0.000 0.493 48 P HA 0.147 nan 4.420 nan 0.000 0.274 48 P C -0.076 177.196 177.300 -0.045 0.000 1.264 48 P CA -0.548 62.531 63.100 -0.035 0.000 0.795 48 P CB 0.658 32.344 31.700 -0.023 0.000 1.064 49 L N 0.524 121.714 121.223 -0.055 0.000 2.375 49 L HA 0.283 4.621 4.340 -0.002 0.000 0.271 49 L C -0.662 176.190 176.870 -0.031 0.000 1.107 49 L CA -0.833 53.965 54.840 -0.071 0.000 0.806 49 L CB 0.537 42.525 42.059 -0.119 0.000 1.146 49 L HN 0.115 nan 8.230 nan 0.000 0.447 50 L N 4.499 125.710 121.223 -0.020 0.000 2.280 50 L HA 0.144 4.482 4.340 -0.002 0.000 0.287 50 L C 1.017 177.912 176.870 0.041 0.000 1.023 50 L CA 0.108 54.953 54.840 0.009 0.000 0.819 50 L CB 1.329 43.392 42.059 0.007 0.000 1.212 50 L HN 0.587 nan 8.230 nan 0.000 0.420 51 V N 2.310 122.253 119.914 0.048 0.000 2.546 51 V HA -0.293 3.825 4.120 -0.002 0.000 0.254 51 V C 1.773 177.906 176.094 0.067 0.000 1.076 51 V CA 1.967 64.309 62.300 0.070 0.000 1.087 51 V CB -0.729 31.124 31.823 0.051 0.000 0.674 51 V HN 0.982 nan 8.190 nan 0.000 0.470 52 Q N 0.297 120.125 119.800 0.047 0.000 2.439 52 Q HA -0.168 4.171 4.340 -0.002 0.000 0.211 52 Q C 0.858 176.889 176.000 0.052 0.000 0.978 52 Q CA 1.092 56.919 55.803 0.040 0.000 0.897 52 Q CB -0.195 28.559 28.738 0.026 0.000 0.956 52 Q HN 0.807 nan 8.270 nan 0.000 0.483 53 D N 0.497 120.942 120.400 0.075 0.000 2.470 53 D HA -0.024 4.614 4.640 -0.002 0.000 0.226 53 D C 1.070 177.450 176.300 0.133 0.000 1.196 53 D CA -0.084 53.975 54.000 0.099 0.000 0.979 53 D CB 1.097 41.963 40.800 0.110 0.000 1.059 53 D HN 0.173 nan 8.370 nan 0.000 0.515 54 V N 2.299 122.263 119.914 0.083 0.000 2.871 54 V HA -0.107 4.012 4.120 -0.002 0.000 0.256 54 V C 1.880 178.006 176.094 0.052 0.000 1.082 54 V CA 0.723 63.059 62.300 0.059 0.000 1.105 54 V CB -0.242 31.602 31.823 0.035 0.000 0.713 54 V HN 0.289 nan 8.190 nan 0.000 0.473 55 V N 0.338 120.295 119.914 0.072 0.000 2.295 55 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 55 V C 2.307 178.450 176.094 0.082 0.000 1.049 55 V CA 2.721 65.058 62.300 0.062 0.000 1.024 55 V CB -0.906 30.956 31.823 0.065 0.000 0.648 55 V HN 0.679 nan 8.190 nan 0.000 0.447 56 F N 1.590 121.541 119.950 0.001 0.000 2.031 56 F HA -0.221 4.305 4.527 -0.002 0.000 0.295 56 F C 2.505 178.315 175.800 0.017 0.000 1.133 56 F CA 2.503 60.504 58.000 0.001 0.000 1.188 56 F CB -1.118 37.881 39.000 -0.002 0.000 0.974 56 F HN 0.111 nan 8.300 nan 0.000 0.473 57 T N 0.059 114.443 114.554 -0.283 0.000 2.699 57 T HA -0.285 4.063 4.350 -0.002 0.000 0.268 57 T C 1.482 176.040 174.700 -0.238 0.000 1.036 57 T CA 1.918 63.803 62.100 -0.357 0.000 1.147 57 T CB -0.658 68.168 68.868 -0.070 0.000 0.862 57 T HN 0.465 nan 8.240 nan 0.000 0.446 58 D N 0.643 120.973 120.400 -0.117 0.000 2.092 58 D HA -0.132 4.506 4.640 -0.002 0.000 0.193 58 D C 2.179 178.447 176.300 -0.053 0.000 0.994 58 D CA 1.589 55.556 54.000 -0.056 0.000 0.828 58 D CB -0.178 40.609 40.800 -0.021 0.000 0.963 58 D HN 0.539 nan 8.370 nan 0.000 0.450 59 E N -1.281 118.869 120.200 -0.084 0.000 2.047 59 E HA -0.204 4.144 4.350 -0.002 0.000 0.191 59 E C 1.995 178.565 176.600 -0.049 0.000 0.987 59 E CA 0.821 57.189 56.400 -0.053 0.000 0.799 59 E CB -0.142 29.527 29.700 -0.051 0.000 0.752 59 E HN 0.181 nan 8.360 nan 0.000 0.449 60 M N 1.092 120.535 119.600 -0.261 0.000 2.065 60 M HA -0.087 4.392 4.480 -0.002 0.000 0.259 60 M C 2.129 178.387 176.300 -0.071 0.000 1.069 60 M CA 2.033 57.180 55.300 -0.255 0.000 1.110 60 M CB -0.853 31.243 32.600 -0.841 0.000 1.328 60 M HN 0.198 nan 8.290 nan 0.000 0.405 61 A N -1.387 121.355 122.820 -0.129 0.000 2.024 61 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 61 A C 2.287 179.854 177.584 -0.028 0.000 1.164 61 A CA 2.012 54.008 52.037 -0.067 0.000 0.643 61 A CB -1.182 17.774 19.000 -0.073 0.000 0.806 61 A HN 0.748 nan 8.150 nan 0.000 0.451 62 H N -1.745 117.298 119.070 -0.044 0.000 2.343 62 H HA -0.080 4.475 4.556 -0.003 0.000 0.303 62 H C 1.874 177.192 175.328 -0.017 0.000 1.068 62 H CA 1.699 57.728 56.048 -0.031 0.000 1.359 62 H CB -0.489 29.260 29.762 -0.022 0.000 1.402 62 H HN 0.468 nan 8.280 nan 0.000 0.515 63 F N 2.498 122.506 119.950 0.097 0.000 2.120 63 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 63 F C 1.692 177.476 175.800 -0.027 0.000 1.095 63 F CA 1.852 59.876 58.000 0.040 0.000 1.249 63 F CB -0.381 38.618 39.000 -0.001 0.000 0.995 63 F HN 0.099 nan 8.300 nan 0.000 0.480 64 D N 0.160 120.484 120.400 -0.126 0.000 2.384 64 D HA -0.112 4.526 4.640 -0.002 0.000 0.222 64 D C 1.588 177.739 176.300 -0.248 0.000 0.976 64 D CA 0.971 54.844 54.000 -0.211 0.000 0.915 64 D CB -0.236 40.526 40.800 -0.063 0.000 0.896 64 D HN 0.448 nan 8.370 nan 0.000 0.523 65 R N -0.378 119.956 120.500 -0.276 0.000 2.572 65 R HA 0.187 4.525 4.340 -0.002 0.000 0.370 65 R C 1.256 177.389 176.300 -0.279 0.000 1.005 65 R CA -0.146 55.800 56.100 -0.257 0.000 1.146 65 R CB 0.610 30.758 30.300 -0.252 0.000 1.390 65 R HN 0.069 nan 8.270 nan 0.000 0.553 66 E N 1.038 121.049 120.200 -0.315 0.000 2.171 66 E HA -0.118 4.230 4.350 -0.002 0.000 0.197 66 E C 0.212 176.679 176.600 -0.221 0.000 0.997 66 E CA 0.987 57.219 56.400 -0.281 0.000 0.810 66 E CB 0.183 29.714 29.700 -0.281 0.000 0.738 66 E HN 0.091 nan 8.360 nan 0.000 0.467 67 R N 1.336 121.735 120.500 -0.169 0.000 2.340 67 R HA 0.298 4.636 4.340 -0.002 0.000 0.300 67 R C 0.410 176.710 176.300 -0.001 0.000 1.069 67 R CA -0.132 55.931 56.100 -0.060 0.000 0.984 67 R CB 0.449 30.703 30.300 -0.077 0.000 1.003 67 R HN 0.193 nan 8.270 nan 0.000 0.459 68 I N -0.528 120.093 120.570 0.086 0.000 2.797 68 I HA 0.570 4.739 4.170 -0.002 0.000 0.307 68 I C -2.245 173.892 176.117 0.033 0.000 1.033 68 I CA -3.004 58.331 61.300 0.057 0.000 1.071 68 I CB 1.869 39.936 38.000 0.112 0.000 1.255 68 I HN 0.247 nan 8.210 nan 0.000 0.445 69 P HA 0.074 nan 4.420 nan 0.000 0.264 69 P C -0.974 176.348 177.300 0.037 0.000 1.193 69 P CA -0.016 63.089 63.100 0.008 0.000 0.763 69 P CB 0.383 32.073 31.700 -0.017 0.000 0.810 70 E N 3.084 123.319 120.200 0.058 0.000 2.366 70 E HA 0.153 4.502 4.350 -0.002 0.000 0.266 70 E C -0.436 176.204 176.600 0.065 0.000 1.051 70 E CA -0.841 55.601 56.400 0.071 0.000 0.884 70 E CB 0.641 30.386 29.700 0.075 0.000 1.006 70 E HN 0.277 nan 8.360 nan 0.000 0.417 71 R N 1.574 122.117 120.500 0.072 0.000 2.500 71 R HA -0.099 4.240 4.340 -0.002 0.000 0.281 71 R C 1.131 177.461 176.300 0.051 0.000 0.953 71 R CA 0.091 56.232 56.100 0.069 0.000 1.108 71 R CB 0.368 30.728 30.300 0.101 0.000 0.901 71 R HN 0.586 nan 8.270 nan 0.000 0.410 72 V N 4.045 123.975 119.914 0.025 0.000 2.380 72 V HA -0.165 3.954 4.120 -0.002 0.000 0.251 72 V C 0.729 176.817 176.094 -0.010 0.000 1.063 72 V CA 2.117 64.419 62.300 0.004 0.000 1.055 72 V CB 0.129 31.938 31.823 -0.023 0.000 0.657 72 V HN 0.577 nan 8.190 nan 0.000 0.455 73 V N -4.662 115.255 119.914 0.005 0.000 3.114 73 V HA 0.592 4.711 4.120 -0.002 0.000 0.308 73 V C 0.018 176.159 176.094 0.079 0.000 1.168 73 V CA -0.649 61.633 62.300 -0.029 0.000 1.015 73 V CB 1.599 33.378 31.823 -0.074 0.000 1.050 73 V HN 0.405 nan 8.190 nan 0.000 0.433 74 H N 0.477 119.585 119.070 0.063 0.000 2.886 74 H HA -0.183 4.371 4.556 -0.003 0.000 0.294 74 H C 1.349 176.717 175.328 0.066 0.000 1.246 74 H CA 0.995 57.087 56.048 0.074 0.000 1.142 74 H CB -1.372 28.436 29.762 0.077 0.000 1.358 74 H HN 1.332 nan 8.280 nan 0.000 0.406 75 A N 0.595 123.504 122.820 0.148 0.000 1.835 75 A HA -0.123 4.196 4.320 -0.002 0.000 0.215 75 A C 1.585 179.255 177.584 0.144 0.000 1.199 75 A CA 1.605 53.716 52.037 0.123 0.000 0.615 75 A CB -0.084 18.964 19.000 0.081 0.000 0.838 75 A HN 0.233 nan 8.150 nan 0.000 0.444 76 K N 0.699 121.182 120.400 0.138 0.000 2.315 76 K HA 0.439 4.757 4.320 -0.002 0.000 0.291 76 K C 0.005 176.715 176.600 0.183 0.000 1.074 76 K CA 0.766 57.144 56.287 0.152 0.000 0.936 76 K CB -0.183 32.392 32.500 0.126 0.000 1.049 76 K HN 0.418 nan 8.250 nan 0.000 0.471 77 G N 1.426 110.353 108.800 0.211 0.000 2.766 77 G HA2 0.798 4.757 3.960 -0.002 0.000 0.288 77 G HA3 0.798 4.757 3.960 -0.002 0.000 0.288 77 G C -1.655 173.412 174.900 0.278 0.000 1.408 77 G CA -0.666 44.549 45.100 0.190 0.000 0.852 77 G HN 0.656 nan 8.290 nan 0.000 0.487 78 A N -0.817 122.119 122.820 0.193 0.000 2.429 78 A HA 0.883 5.201 4.320 -0.002 0.000 0.289 78 A C -0.054 177.600 177.584 0.117 0.000 1.043 78 A CA 0.131 52.337 52.037 0.282 0.000 0.722 78 A CB 1.496 20.720 19.000 0.374 0.000 1.243 78 A HN 1.806 nan 8.150 nan 0.000 0.415 79 G N -0.028 108.804 108.800 0.054 0.000 2.630 79 G HA2 0.973 4.932 3.960 -0.002 0.000 0.296 79 G HA3 0.973 4.932 3.960 -0.002 0.000 0.296 79 G C -0.463 174.383 174.900 -0.090 0.000 1.285 79 G CA -0.064 44.958 45.100 -0.130 0.000 0.958 79 G HN 1.922 nan 8.290 nan 0.000 0.479 80 A N -0.938 121.718 122.820 -0.273 0.000 2.568 80 A HA 0.887 5.206 4.320 -0.002 0.000 0.291 80 A C -1.927 175.360 177.584 -0.495 0.000 1.159 80 A CA -0.691 51.250 52.037 -0.160 0.000 0.679 80 A CB 1.051 20.080 19.000 0.049 0.000 1.285 80 A HN 0.683 nan 8.150 nan 0.000 0.428 81 F N -1.108 118.828 119.950 -0.023 0.000 2.593 81 F HA 0.844 5.370 4.527 -0.003 0.000 0.320 81 F C 0.940 176.718 175.800 -0.036 0.000 1.060 81 F CA 0.360 58.345 58.000 -0.026 0.000 0.940 81 F CB 2.418 41.408 39.000 -0.017 0.000 1.268 81 F HN 1.113 nan 8.300 nan 0.000 0.475 82 G N 0.148 109.036 108.800 0.147 0.000 2.704 82 G HA2 0.472 4.431 3.960 -0.002 0.000 0.118 82 G HA3 0.472 4.431 3.960 -0.002 0.000 0.118 82 G C -2.043 172.940 174.900 0.138 0.000 1.197 82 G CA -0.150 44.980 45.100 0.050 0.000 1.152 82 G HN 0.857 nan 8.290 nan 0.000 0.571 83 Y N -1.480 118.843 120.300 0.039 0.000 2.689 83 Y HA 0.809 5.358 4.550 -0.002 0.000 0.333 83 Y C -1.955 174.012 175.900 0.112 0.000 1.208 83 Y CA -2.475 55.664 58.100 0.065 0.000 1.055 83 Y CB 1.386 39.874 38.460 0.047 0.000 1.304 83 Y HN 0.904 nan 8.280 nan 0.000 0.455 84 F N 1.897 122.029 119.950 0.305 0.000 2.493 84 F HA 0.668 5.194 4.527 -0.003 0.000 0.329 84 F C -0.947 175.081 175.800 0.380 0.000 1.126 84 F CA -0.639 57.519 58.000 0.262 0.000 0.937 84 F CB 1.811 40.974 39.000 0.272 0.000 1.146 84 F HN 0.777 nan 8.300 nan 0.000 0.442 85 E N 5.130 124.991 120.200 -0.566 0.000 2.187 85 E HA 0.521 4.869 4.350 -0.002 0.000 0.268 85 E C -1.446 174.676 176.600 -0.796 0.000 0.896 85 E CA -0.966 55.137 56.400 -0.496 0.000 0.766 85 E CB 2.079 31.764 29.700 -0.025 0.000 1.142 85 E HN 0.591 nan 8.360 nan 0.000 0.408 86 V N 3.354 122.963 119.914 -0.509 0.000 2.686 86 V HA 0.103 4.222 4.120 -0.002 0.000 0.295 86 V C 1.121 177.185 176.094 -0.049 0.000 1.055 86 V CA 0.754 62.945 62.300 -0.182 0.000 1.050 86 V CB 1.218 33.036 31.823 -0.007 0.000 0.984 86 V HN 0.989 nan 8.190 nan 0.000 0.482 87 T N -0.434 114.166 114.554 0.077 0.000 3.041 87 T HA 0.308 4.656 4.350 -0.002 0.000 0.276 87 T C 0.059 174.753 174.700 -0.010 0.000 0.948 87 T CA -0.052 62.097 62.100 0.081 0.000 0.885 87 T CB 0.006 68.989 68.868 0.192 0.000 1.175 87 T HN 0.661 nan 8.240 nan 0.000 0.529 88 H N 0.589 119.690 119.070 0.052 0.000 2.996 88 H HA 0.529 5.084 4.556 -0.002 0.000 0.368 88 H C -1.670 173.694 175.328 0.061 0.000 1.185 88 H CA -0.866 55.213 56.048 0.053 0.000 1.160 88 H CB 1.598 31.390 29.762 0.050 0.000 1.820 88 H HN 0.027 nan 8.280 nan 0.000 0.547 89 D N 3.124 123.603 120.400 0.131 0.000 2.393 89 D HA 0.060 4.699 4.640 -0.002 0.000 0.232 89 D C 0.696 177.041 176.300 0.075 0.000 1.192 89 D CA -0.134 53.922 54.000 0.093 0.000 0.882 89 D CB 0.395 41.226 40.800 0.052 0.000 1.038 89 D HN 0.673 nan 8.370 nan 0.000 0.499 90 I N 1.220 121.825 120.570 0.058 0.000 3.914 90 I HA 0.104 4.272 4.170 -0.002 0.000 0.333 90 I C 1.629 177.735 176.117 -0.019 0.000 1.449 90 I CA -0.363 60.959 61.300 0.037 0.000 1.135 90 I CB 0.040 38.048 38.000 0.013 0.000 1.073 90 I HN 0.126 nan 8.210 nan 0.000 0.401 91 T N -0.145 114.408 114.554 -0.001 0.000 2.996 91 T HA -0.209 4.139 4.350 -0.002 0.000 0.271 91 T C 1.882 176.544 174.700 -0.063 0.000 1.126 91 T CA 1.593 63.700 62.100 0.012 0.000 1.103 91 T CB -0.534 68.358 68.868 0.040 0.000 0.870 91 T HN 0.738 nan 8.240 nan 0.000 0.528 92 R N -0.870 119.514 120.500 -0.193 0.000 2.236 92 R HA 0.033 4.372 4.340 -0.002 0.000 0.208 92 R C 1.370 177.485 176.300 -0.308 0.000 1.036 92 R CA 0.736 56.659 56.100 -0.295 0.000 1.001 92 R CB -0.409 29.624 30.300 -0.444 0.000 0.896 92 R HN 0.456 nan 8.270 nan 0.000 0.464 93 Y N 0.456 120.735 120.300 -0.035 0.000 2.353 93 Y HA 0.266 4.815 4.550 -0.002 0.000 0.294 93 Y C 1.177 177.051 175.900 -0.043 0.000 1.135 93 Y CA 0.302 58.374 58.100 -0.046 0.000 1.176 93 Y CB 0.124 38.549 38.460 -0.058 0.000 1.124 93 Y HN 0.015 nan 8.280 nan 0.000 0.537 94 S N 0.590 116.364 115.700 0.124 0.000 2.503 94 S HA 0.351 4.819 4.470 -0.002 0.000 0.301 94 S C 0.223 174.895 174.600 0.120 0.000 1.087 94 S CA -0.822 57.447 58.200 0.114 0.000 1.042 94 S CB 1.043 64.347 63.200 0.172 0.000 1.043 94 S HN 0.404 nan 8.310 nan 0.000 0.489 95 K N 2.576 123.024 120.400 0.080 0.000 2.397 95 K HA 0.493 4.812 4.320 -0.002 0.000 0.202 95 K C 0.467 177.089 176.600 0.037 0.000 1.022 95 K CA -0.346 55.974 56.287 0.055 0.000 1.141 95 K CB 0.277 32.788 32.500 0.019 0.000 0.857 95 K HN 0.494 nan 8.250 nan 0.000 0.514 96 A N 1.999 124.846 122.820 0.046 0.000 2.498 96 A HA 0.082 4.400 4.320 -0.002 0.000 0.239 96 A C 0.655 178.165 177.584 -0.122 0.000 1.068 96 A CA -0.239 51.726 52.037 -0.119 0.000 0.766 96 A CB 0.397 19.193 19.000 -0.340 0.000 1.003 96 A HN 0.387 nan 8.150 nan 0.000 0.497 97 K N 1.634 121.943 120.400 -0.153 0.000 2.147 97 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 97 K C 1.499 178.012 176.600 -0.144 0.000 1.049 97 K CA 1.221 57.450 56.287 -0.096 0.000 0.936 97 K CB -0.161 32.295 32.500 -0.073 0.000 0.722 97 K HN 0.520 nan 8.250 nan 0.000 0.446 98 V N 0.823 120.534 119.914 -0.337 0.000 3.383 98 V HA -0.143 3.976 4.120 -0.002 0.000 0.272 98 V C 0.354 176.280 176.094 -0.279 0.000 1.181 98 V CA 1.419 63.505 62.300 -0.357 0.000 1.171 98 V CB -0.327 31.128 31.823 -0.613 0.000 0.800 98 V HN 0.181 nan 8.190 nan 0.000 0.515 99 F N -0.960 119.017 119.950 0.045 0.000 2.746 99 F HA 0.325 4.851 4.527 -0.002 0.000 0.320 99 F C 1.728 177.552 175.800 0.041 0.000 1.097 99 F CA -0.295 57.759 58.000 0.089 0.000 1.195 99 F CB -0.354 38.682 39.000 0.059 0.000 1.056 99 F HN 0.136 nan 8.300 nan 0.000 0.562 100 E N 1.066 121.344 120.200 0.129 0.000 2.271 100 E HA -0.265 4.084 4.350 -0.002 0.000 0.209 100 E C -0.315 176.405 176.600 0.199 0.000 1.046 100 E CA 2.037 58.511 56.400 0.123 0.000 0.840 100 E CB -0.154 29.608 29.700 0.103 0.000 0.738 100 E HN 0.675 nan 8.360 nan 0.000 0.470 101 H N -3.933 115.202 119.070 0.109 0.000 3.093 101 H HA 0.215 4.770 4.556 -0.002 0.000 0.312 101 H C -0.788 174.578 175.328 0.063 0.000 1.213 101 H CA -0.843 55.248 56.048 0.072 0.000 1.366 101 H CB -0.279 29.507 29.762 0.041 0.000 1.998 101 H HN -0.133 nan 8.280 nan 0.000 0.522 102 I N 2.952 123.632 120.570 0.183 0.000 2.943 102 I HA 0.106 4.274 4.170 -0.002 0.000 0.296 102 I C 1.554 177.748 176.117 0.127 0.000 1.220 102 I CA 2.483 63.845 61.300 0.102 0.000 1.409 102 I CB -0.309 37.727 38.000 0.059 0.000 1.374 102 I HN 1.192 nan 8.210 nan 0.000 0.545 103 G N 5.433 114.244 108.800 0.018 0.000 2.213 103 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.226 103 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.226 103 G C 0.502 175.366 174.900 -0.060 0.000 0.992 103 G CA 0.085 45.189 45.100 0.006 0.000 0.632 103 G HN 0.614 nan 8.290 nan 0.000 0.511 104 K N 1.541 121.806 120.400 -0.225 0.000 2.447 104 K HA 0.345 4.664 4.320 -0.002 0.000 0.281 104 K C 0.407 176.904 176.600 -0.172 0.000 1.031 104 K CA -0.045 56.037 56.287 -0.342 0.000 1.019 104 K CB 0.232 32.263 32.500 -0.782 0.000 0.918 104 K HN 0.238 nan 8.250 nan 0.000 0.476 105 R N 3.098 123.539 120.500 -0.099 0.000 2.460 105 R HA 0.306 4.645 4.340 -0.002 0.000 0.303 105 R C -0.807 175.538 176.300 0.075 0.000 0.968 105 R CA -0.698 55.372 56.100 -0.050 0.000 0.889 105 R CB 1.974 32.160 30.300 -0.190 0.000 1.123 105 R HN 0.625 nan 8.270 nan 0.000 0.455 106 T N 3.790 118.485 114.554 0.235 0.000 2.848 106 T HA 0.350 4.699 4.350 -0.002 0.000 0.285 106 T C -2.608 172.281 174.700 0.316 0.000 0.995 106 T CA -1.813 60.458 62.100 0.284 0.000 0.970 106 T CB 2.163 71.268 68.868 0.396 0.000 0.976 106 T HN 0.240 nan 8.240 nan 0.000 0.441 107 P HA 0.381 nan 4.420 nan 0.000 0.268 107 P C -0.554 176.955 177.300 0.347 0.000 1.205 107 P CA -0.376 62.917 63.100 0.321 0.000 0.771 107 P CB 0.303 32.190 31.700 0.312 0.000 0.858 108 I N -1.426 119.278 120.570 0.223 0.000 3.095 108 I HA 0.927 5.095 4.170 -0.002 0.000 0.310 108 I C -1.528 174.610 176.117 0.035 0.000 1.196 108 I CA -1.563 59.697 61.300 -0.067 0.000 0.985 108 I CB 2.511 40.224 38.000 -0.478 0.000 1.250 108 I HN 0.289 nan 8.210 nan 0.000 0.446 109 A N 3.076 125.781 122.820 -0.192 0.000 2.449 109 A HA 0.865 5.184 4.320 -0.002 0.000 0.302 109 A C -1.343 176.011 177.584 -0.383 0.000 1.048 109 A CA -0.620 51.207 52.037 -0.350 0.000 0.708 109 A CB 1.906 20.730 19.000 -0.292 0.000 1.274 109 A HN 0.603 nan 8.150 nan 0.000 0.410 110 V N 1.696 121.331 119.914 -0.465 0.000 2.789 110 V HA 0.664 4.782 4.120 -0.002 0.000 0.311 110 V C -0.150 175.642 176.094 -0.504 0.000 1.073 110 V CA -0.671 61.364 62.300 -0.442 0.000 0.921 110 V CB 2.088 33.548 31.823 -0.605 0.000 1.009 110 V HN 0.927 nan 8.190 nan 0.000 0.426 111 R N 2.308 122.477 120.500 -0.552 0.000 2.476 111 R HA 0.623 4.961 4.340 -0.002 0.000 0.305 111 R C -1.773 174.067 176.300 -0.767 0.000 0.965 111 R CA -0.409 55.379 56.100 -0.520 0.000 0.867 111 R CB 1.401 31.587 30.300 -0.190 0.000 1.176 111 R HN 0.553 nan 8.270 nan 0.000 0.447 112 F N 1.055 120.708 119.950 -0.496 0.000 2.450 112 F HA 0.571 5.096 4.527 -0.003 0.000 0.328 112 F C 0.493 176.044 175.800 -0.414 0.000 1.068 112 F CA -0.040 57.567 58.000 -0.655 0.000 1.007 112 F CB 2.034 40.261 39.000 -1.288 0.000 1.251 112 F HN 0.594 nan 8.300 nan 0.000 0.492 113 S N -1.705 113.983 115.700 -0.020 0.000 2.645 113 S HA 0.525 4.994 4.470 -0.002 0.000 0.268 113 S C -0.765 173.993 174.600 0.263 0.000 1.110 113 S CA -0.926 57.350 58.200 0.127 0.000 0.823 113 S CB 0.947 64.210 63.200 0.106 0.000 1.091 113 S HN 0.740 nan 8.310 nan 0.000 0.466 114 T N -1.404 113.314 114.554 0.273 0.000 2.902 114 T HA 0.756 5.104 4.350 -0.002 0.000 0.287 114 T C 0.845 175.705 174.700 0.267 0.000 1.048 114 T CA -0.074 62.173 62.100 0.245 0.000 0.941 114 T CB 0.455 69.421 68.868 0.163 0.000 1.432 114 T HN 0.723 nan 8.240 nan 0.000 0.586 115 V N -0.351 119.627 119.914 0.107 0.000 2.950 115 V HA 0.331 4.450 4.120 -0.002 0.000 0.231 115 V C 2.751 178.774 176.094 -0.117 0.000 1.205 115 V CA 0.746 62.989 62.300 -0.095 0.000 1.239 115 V CB -0.913 30.864 31.823 -0.075 0.000 1.050 115 V HN 1.006 nan 8.190 nan 0.000 0.498 116 A N 0.638 123.399 122.820 -0.099 0.000 1.903 116 A HA 0.324 4.643 4.320 -0.002 0.000 0.213 116 A C 1.641 179.169 177.584 -0.094 0.000 1.185 116 A CA 1.032 52.983 52.037 -0.142 0.000 0.628 116 A CB -1.021 17.865 19.000 -0.190 0.000 0.830 116 A HN 0.570 nan 8.150 nan 0.000 0.446 117 G N 0.217 108.989 108.800 -0.047 0.000 2.484 117 G HA2 0.365 4.324 3.960 -0.002 0.000 0.235 117 G HA3 0.365 4.324 3.960 -0.002 0.000 0.235 117 G C -0.070 174.828 174.900 -0.003 0.000 1.282 117 G CA -0.111 44.973 45.100 -0.025 0.000 0.857 117 G HN 0.501 nan 8.290 nan 0.000 0.571 118 E N 0.249 120.446 120.200 -0.005 0.000 2.620 118 E HA 0.226 4.574 4.350 -0.002 0.000 0.255 118 E C 1.850 178.476 176.600 0.044 0.000 1.346 118 E CA -0.030 56.381 56.400 0.018 0.000 1.013 118 E CB 0.515 30.217 29.700 0.004 0.000 1.131 118 E HN 0.330 nan 8.360 nan 0.000 0.608 119 S N -0.596 115.138 115.700 0.056 0.000 2.440 119 S HA -0.125 4.343 4.470 -0.002 0.000 0.238 119 S C 1.591 176.223 174.600 0.054 0.000 1.010 119 S CA 1.072 59.314 58.200 0.069 0.000 0.972 119 S CB -0.226 63.021 63.200 0.078 0.000 0.774 119 S HN 0.659 nan 8.310 nan 0.000 0.501 120 G N 1.359 110.185 108.800 0.042 0.000 2.744 120 G HA2 0.087 4.046 3.960 -0.002 0.000 0.211 120 G HA3 0.087 4.046 3.960 -0.002 0.000 0.211 120 G C 0.595 175.516 174.900 0.035 0.000 1.146 120 G CA 0.264 45.384 45.100 0.034 0.000 0.787 120 G HN 0.586 nan 8.290 nan 0.000 0.534 121 S N 0.256 115.978 115.700 0.036 0.000 2.563 121 S HA 0.472 4.941 4.470 -0.002 0.000 0.269 121 S C 0.476 175.106 174.600 0.049 0.000 1.364 121 S CA -0.007 58.214 58.200 0.035 0.000 1.010 121 S CB 1.130 64.347 63.200 0.029 0.000 0.877 121 S HN 0.740 nan 8.310 nan 0.000 0.549 122 A N 1.083 123.931 122.820 0.046 0.000 2.340 122 A HA 0.427 4.745 4.320 -0.002 0.000 0.268 122 A C 0.707 178.336 177.584 0.074 0.000 1.100 122 A CA -0.640 51.430 52.037 0.056 0.000 0.803 122 A CB 0.097 19.124 19.000 0.046 0.000 1.043 122 A HN 0.874 nan 8.150 nan 0.000 0.488 123 D N 0.625 121.082 120.400 0.095 0.000 2.137 123 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 123 D C 1.385 177.749 176.300 0.107 0.000 0.970 123 D CA 2.162 56.238 54.000 0.126 0.000 0.837 123 D CB -0.255 40.638 40.800 0.154 0.000 0.981 123 D HN 0.661 nan 8.370 nan 0.000 0.475 124 T N -0.022 114.574 114.554 0.070 0.000 3.843 124 T HA 0.365 4.713 4.350 -0.002 0.000 0.227 124 T C 0.331 175.042 174.700 0.019 0.000 1.043 124 T CA -0.615 61.501 62.100 0.027 0.000 1.012 124 T CB -0.929 67.892 68.868 -0.078 0.000 1.279 124 T HN -0.069 nan 8.240 nan 0.000 0.730 125 V N -1.161 118.776 119.914 0.039 0.000 2.864 125 V HA 0.659 4.777 4.120 -0.002 0.000 0.314 125 V C 0.218 176.327 176.094 0.024 0.000 1.073 125 V CA -1.961 60.352 62.300 0.022 0.000 0.956 125 V CB 1.663 33.494 31.823 0.014 0.000 1.023 125 V HN 0.570 nan 8.190 nan 0.000 0.435 126 R N 1.756 122.252 120.500 -0.007 0.000 2.484 126 R HA 0.443 4.782 4.340 -0.002 0.000 0.293 126 R C -0.983 175.308 176.300 -0.015 0.000 1.023 126 R CA 0.704 56.785 56.100 -0.031 0.000 1.037 126 R CB -0.131 30.101 30.300 -0.114 0.000 0.951 126 R HN 1.013 nan 8.270 nan 0.000 0.418 127 D N 3.731 124.161 120.400 0.051 0.000 2.842 127 D HA 0.197 4.835 4.640 -0.002 0.000 0.248 127 D C -2.809 173.609 176.300 0.196 0.000 1.140 127 D CA -0.933 53.134 54.000 0.112 0.000 0.728 127 D CB 1.584 42.441 40.800 0.095 0.000 1.595 127 D HN 0.241 nan 8.370 nan 0.000 0.450 128 P HA 0.318 nan 4.420 nan 0.000 0.274 128 P C -0.690 176.796 177.300 0.309 0.000 1.264 128 P CA -0.373 62.912 63.100 0.308 0.000 0.795 128 P CB 0.490 32.424 31.700 0.390 0.000 1.064 129 R N -0.063 120.632 120.500 0.324 0.000 2.513 129 R HA 0.499 4.838 4.340 -0.002 0.000 0.301 129 R C 0.037 176.516 176.300 0.298 0.000 0.968 129 R CA -0.616 55.672 56.100 0.315 0.000 0.872 129 R CB 1.732 32.208 30.300 0.294 0.000 1.177 129 R HN 0.628 nan 8.270 nan 0.000 0.444 130 G N 1.789 110.721 108.800 0.220 0.000 2.403 130 G HA2 0.346 4.304 3.960 -0.002 0.000 0.259 130 G HA3 0.346 4.304 3.960 -0.002 0.000 0.259 130 G C -0.986 173.883 174.900 -0.051 0.000 1.244 130 G CA 0.012 45.056 45.100 -0.094 0.000 0.849 130 G HN 0.380 nan 8.290 nan 0.000 0.532 131 F N 2.875 122.673 119.950 -0.253 0.000 2.824 131 F HA 0.604 5.130 4.527 -0.002 0.000 0.375 131 F C 0.140 175.641 175.800 -0.497 0.000 1.190 131 F CA -1.876 55.922 58.000 -0.337 0.000 1.180 131 F CB 0.890 39.818 39.000 -0.120 0.000 1.477 131 F HN 0.634 nan 8.300 nan 0.000 0.542 132 A N 4.280 126.806 122.820 -0.491 0.000 2.274 132 A HA 0.771 5.090 4.320 -0.002 0.000 0.309 132 A C -1.154 176.008 177.584 -0.703 0.000 1.226 132 A CA -0.445 51.034 52.037 -0.930 0.000 0.853 132 A CB 0.775 18.522 19.000 -2.088 0.000 1.146 132 A HN 0.347 nan 8.150 nan 0.000 0.518 133 V N 2.620 122.254 119.914 -0.467 0.000 2.628 133 V HA 0.559 4.677 4.120 -0.002 0.000 0.306 133 V C 0.007 175.931 176.094 -0.283 0.000 1.045 133 V CA -0.753 61.295 62.300 -0.420 0.000 0.905 133 V CB 1.803 33.142 31.823 -0.806 0.000 0.997 133 V HN 0.911 nan 8.190 nan 0.000 0.436 134 K N 3.534 123.689 120.400 -0.409 0.000 2.463 134 K HA 0.588 4.907 4.320 -0.002 0.000 0.255 134 K C -1.988 174.205 176.600 -0.678 0.000 0.942 134 K CA -0.480 55.498 56.287 -0.514 0.000 0.814 134 K CB 1.215 33.283 32.500 -0.721 0.000 1.122 134 K HN 0.461 nan 8.250 nan 0.000 0.425 135 F N 3.818 123.404 119.950 -0.606 0.000 2.411 135 F HA 0.304 4.830 4.527 -0.002 0.000 0.352 135 F C -0.406 175.160 175.800 -0.389 0.000 1.123 135 F CA -0.750 57.017 58.000 -0.389 0.000 1.044 135 F CB 0.754 39.599 39.000 -0.258 0.000 1.135 135 F HN 0.387 nan 8.300 nan 0.000 0.461 136 Y N 1.616 121.912 120.300 -0.006 0.000 2.636 136 Y HA 0.247 4.796 4.550 -0.003 0.000 0.334 136 Y C 1.075 176.895 175.900 -0.132 0.000 1.286 136 Y CA -0.870 57.130 58.100 -0.166 0.000 1.688 136 Y CB -0.617 37.594 38.460 -0.414 0.000 1.662 136 Y HN 0.547 nan 8.280 nan 0.000 0.465 137 T N -3.105 111.460 114.554 0.018 0.000 2.874 137 T HA 0.198 4.546 4.350 -0.002 0.000 0.281 137 T C 1.100 175.772 174.700 -0.047 0.000 0.994 137 T CA -0.726 61.371 62.100 -0.006 0.000 1.015 137 T CB 1.293 70.135 68.868 -0.042 0.000 1.028 137 T HN 0.458 nan 8.240 nan 0.000 0.523 138 E N 0.207 120.381 120.200 -0.043 0.000 2.130 138 E HA -0.121 4.227 4.350 -0.002 0.000 0.196 138 E C 0.878 177.448 176.600 -0.050 0.000 0.998 138 E CA 1.347 57.721 56.400 -0.043 0.000 0.806 138 E CB -0.068 29.616 29.700 -0.027 0.000 0.738 138 E HN 0.600 nan 8.360 nan 0.000 0.459 139 D N 0.087 120.450 120.400 -0.062 0.000 2.690 139 D HA 0.214 4.853 4.640 -0.002 0.000 0.236 139 D C 0.335 176.599 176.300 -0.061 0.000 1.218 139 D CA 0.728 54.691 54.000 -0.063 0.000 0.829 139 D CB -0.092 40.659 40.800 -0.082 0.000 1.009 139 D HN 0.213 nan 8.370 nan 0.000 0.482 140 G N 0.938 109.703 108.800 -0.058 0.000 2.757 140 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.638 140 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.638 140 G C -0.350 174.517 174.900 -0.056 0.000 1.344 140 G CA -0.998 44.069 45.100 -0.055 0.000 0.855 140 G HN 0.195 nan 8.290 nan 0.000 0.537 141 N N -0.351 118.309 118.700 -0.066 0.000 2.514 141 N HA 0.438 5.176 4.740 -0.002 0.000 0.277 141 N C -0.615 174.887 175.510 -0.014 0.000 1.126 141 N CA -0.081 52.909 53.050 -0.100 0.000 0.978 141 N CB 1.167 39.537 38.487 -0.196 0.000 1.106 141 N HN 0.663 nan 8.380 nan 0.000 0.461 142 W N 3.229 124.397 121.300 -0.221 0.000 2.294 142 W HA 0.337 4.995 4.660 -0.002 0.000 0.314 142 W C -1.210 175.204 176.519 -0.175 0.000 1.044 142 W CA -0.938 56.257 57.345 -0.251 0.000 1.284 142 W CB 0.416 29.620 29.460 -0.427 0.000 1.231 142 W HN 0.313 nan 8.180 nan 0.000 0.419 143 D N 5.984 126.233 120.400 -0.251 0.000 2.317 143 D HA 0.158 4.797 4.640 -0.002 0.000 0.234 143 D C -0.841 175.131 176.300 -0.546 0.000 1.112 143 D CA -0.287 53.511 54.000 -0.337 0.000 0.840 143 D CB 1.601 42.346 40.800 -0.091 0.000 1.078 143 D HN 0.396 nan 8.370 nan 0.000 0.486 144 L N 4.285 125.040 121.223 -0.779 0.000 2.287 144 L HA 0.241 4.579 4.340 -0.002 0.000 0.280 144 L C -0.782 175.822 176.870 -0.443 0.000 1.055 144 L CA -0.585 53.813 54.840 -0.737 0.000 0.863 144 L CB 1.044 42.426 42.059 -1.128 0.000 1.245 144 L HN 0.076 nan 8.230 nan 0.000 0.432 145 V N 5.911 125.641 119.914 -0.306 0.000 2.071 145 V HA 0.459 4.577 4.120 -0.002 0.000 0.254 145 V C 1.187 177.173 176.094 -0.179 0.000 1.456 145 V CA 0.068 62.180 62.300 -0.313 0.000 1.383 145 V CB -0.616 30.977 31.823 -0.382 0.000 1.433 145 V HN 0.826 nan 8.190 nan 0.000 0.499 146 G N 2.141 110.859 108.800 -0.137 0.000 2.535 146 G HA2 0.517 4.476 3.960 -0.002 0.000 0.303 146 G HA3 0.517 4.476 3.960 -0.002 0.000 0.303 146 G C -0.399 174.497 174.900 -0.006 0.000 1.237 146 G CA -0.487 44.599 45.100 -0.022 0.000 0.986 146 G HN 0.466 nan 8.290 nan 0.000 0.494 147 N N -1.761 116.970 118.700 0.052 0.000 3.100 147 N HA 0.180 4.918 4.740 -0.002 0.000 0.344 147 N C 0.868 176.499 175.510 0.201 0.000 1.413 147 N CA -0.500 52.635 53.050 0.142 0.000 0.752 147 N CB 1.094 39.678 38.487 0.163 0.000 1.519 147 N HN 0.677 nan 8.380 nan 0.000 0.620 148 N N -1.918 116.950 118.700 0.280 0.000 2.280 148 N HA 0.000 4.739 4.740 -0.002 0.000 0.192 148 N C -0.228 175.591 175.510 0.516 0.000 1.109 148 N CA -0.051 53.231 53.050 0.386 0.000 0.855 148 N CB 0.619 39.337 38.487 0.386 0.000 0.974 148 N HN 0.263 nan 8.380 nan 0.000 0.482 149 T N 0.567 115.201 114.554 0.134 0.000 2.863 149 T HA 0.346 4.695 4.350 -0.002 0.000 0.285 149 T C -2.322 171.963 174.700 -0.691 0.000 1.009 149 T CA -2.264 59.483 62.100 -0.589 0.000 0.989 149 T CB 1.968 70.216 68.868 -1.033 0.000 1.004 149 T HN -0.114 nan 8.240 nan 0.000 0.455 150 P HA 0.231 nan 4.420 nan 0.000 0.249 150 P C 0.335 177.283 177.300 -0.587 0.000 1.229 150 P CA 0.093 62.672 63.100 -0.867 0.000 0.788 150 P CB -0.298 30.809 31.700 -0.989 0.000 1.072 151 I N -5.979 114.216 120.570 -0.625 0.000 3.516 151 I HA 0.740 4.909 4.170 -0.002 0.000 0.302 151 I C -1.261 174.673 176.117 -0.306 0.000 1.143 151 I CA -1.573 59.440 61.300 -0.480 0.000 1.003 151 I CB 1.709 39.331 38.000 -0.630 0.000 1.347 151 I HN -0.322 nan 8.210 nan 0.000 0.486 152 F N -0.549 119.130 119.950 -0.451 0.000 2.686 152 F HA 0.512 5.038 4.527 -0.003 0.000 0.311 152 F C -0.141 175.450 175.800 -0.348 0.000 1.128 152 F CA -1.152 56.633 58.000 -0.359 0.000 0.946 152 F CB 1.707 40.638 39.000 -0.116 0.000 1.336 152 F HN 0.464 nan 8.300 nan 0.000 0.457 153 F N 2.139 121.502 119.950 -0.979 0.000 2.134 153 F HA -0.033 4.493 4.527 -0.002 0.000 0.299 153 F C 1.037 176.631 175.800 -0.343 0.000 1.097 153 F CA 1.463 59.045 58.000 -0.698 0.000 1.264 153 F CB -0.372 38.010 39.000 -1.031 0.000 1.001 153 F HN 0.179 nan 8.300 nan 0.000 0.479 154 I N -1.647 118.946 120.570 0.038 0.000 3.067 154 I HA 0.484 4.652 4.170 -0.002 0.000 0.312 154 I C 0.716 176.961 176.117 0.213 0.000 1.073 154 I CA -1.070 60.321 61.300 0.152 0.000 1.016 154 I CB 2.137 40.286 38.000 0.248 0.000 1.227 154 I HN -0.017 nan 8.210 nan 0.000 0.456 155 R N 0.536 121.135 120.500 0.164 0.000 2.572 155 R HA 0.371 4.709 4.340 -0.002 0.000 0.370 155 R C -0.963 175.427 176.300 0.151 0.000 1.005 155 R CA -0.276 55.913 56.100 0.150 0.000 1.146 155 R CB 0.424 30.783 30.300 0.099 0.000 1.390 155 R HN 0.746 nan 8.270 nan 0.000 0.553 156 D N 0.345 120.851 120.400 0.177 0.000 2.788 156 D HA 0.273 4.912 4.640 -0.002 0.000 0.247 156 D C 0.526 176.944 176.300 0.196 0.000 1.236 156 D CA -0.260 53.834 54.000 0.157 0.000 0.898 156 D CB 2.282 43.163 40.800 0.135 0.000 1.401 156 D HN 0.086 nan 8.370 nan 0.000 0.549 157 A N 3.895 126.810 122.820 0.158 0.000 2.042 157 A HA -0.166 4.153 4.320 -0.002 0.000 0.222 157 A C 2.116 179.824 177.584 0.206 0.000 1.167 157 A CA 1.138 53.276 52.037 0.168 0.000 0.649 157 A CB -0.390 18.658 19.000 0.080 0.000 0.809 157 A HN 0.713 nan 8.150 nan 0.000 0.457 158 L N -1.536 119.786 121.223 0.165 0.000 2.362 158 L HA -0.098 4.240 4.340 -0.002 0.000 0.219 158 L C 1.832 178.809 176.870 0.179 0.000 1.134 158 L CA 0.518 55.446 54.840 0.146 0.000 0.807 158 L CB -0.212 41.911 42.059 0.108 0.000 0.927 158 L HN 0.322 nan 8.230 nan 0.000 0.447 159 L N -2.471 118.900 121.223 0.246 0.000 2.585 159 L HA 0.002 4.340 4.340 -0.002 0.000 0.226 159 L C 1.882 178.933 176.870 0.301 0.000 1.113 159 L CA 0.350 55.369 54.840 0.299 0.000 0.876 159 L CB -0.289 41.998 42.059 0.379 0.000 1.072 159 L HN 0.047 nan 8.230 nan 0.000 0.468 160 F N 2.030 122.088 119.950 0.180 0.000 2.046 160 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 160 F C -0.442 175.369 175.800 0.017 0.000 1.123 160 F CA 1.817 59.930 58.000 0.188 0.000 1.199 160 F CB -1.310 37.784 39.000 0.157 0.000 0.972 160 F HN 0.088 nan 8.300 nan 0.000 0.474 161 P HA -0.162 nan 4.420 nan 0.000 0.216 161 P C 1.966 178.920 177.300 -0.577 0.000 1.153 161 P CA 2.375 65.266 63.100 -0.349 0.000 0.858 161 P CB -0.127 31.416 31.700 -0.261 0.000 0.789 162 S N -1.144 114.356 115.700 -0.334 0.000 2.353 162 S HA -0.199 4.270 4.470 -0.002 0.000 0.222 162 S C 1.634 175.832 174.600 -0.670 0.000 1.035 162 S CA 1.330 59.333 58.200 -0.329 0.000 1.025 162 S CB -1.248 61.913 63.200 -0.066 0.000 0.902 162 S HN 0.121 nan 8.310 nan 0.000 0.440 163 F N 2.837 122.206 119.950 -0.967 0.000 2.046 163 F HA -0.142 4.384 4.527 -0.002 0.000 0.297 163 F C 1.915 177.172 175.800 -0.905 0.000 1.123 163 F CA 1.246 58.426 58.000 -1.368 0.000 1.199 163 F CB -0.635 37.965 39.000 -0.667 0.000 0.972 163 F HN 0.088 nan 8.300 nan 0.000 0.474 164 I N 0.351 120.275 120.570 -1.076 0.000 2.335 164 I HA -0.332 3.837 4.170 -0.002 0.000 0.251 164 I C 2.531 178.271 176.117 -0.628 0.000 1.129 164 I CA 1.748 62.457 61.300 -0.986 0.000 1.402 164 I CB -1.764 35.774 38.000 -0.771 0.000 1.069 164 I HN 0.387 nan 8.210 nan 0.000 0.424 165 H N 0.406 119.120 119.070 -0.594 0.000 2.293 165 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 165 H C 2.542 177.582 175.328 -0.480 0.000 1.082 165 H CA 1.645 57.433 56.048 -0.434 0.000 1.308 165 H CB 0.230 29.802 29.762 -0.316 0.000 1.375 165 H HN 0.369 nan 8.280 nan 0.000 0.495 166 S N 0.561 115.980 115.700 -0.469 0.000 2.400 166 S HA -0.185 4.283 4.470 -0.002 0.000 0.232 166 S C 1.919 176.184 174.600 -0.557 0.000 1.025 166 S CA 1.018 58.923 58.200 -0.490 0.000 0.993 166 S CB -0.097 62.758 63.200 -0.575 0.000 0.808 166 S HN 0.369 nan 8.310 nan 0.000 0.478 167 Q N 1.034 120.385 119.800 -0.750 0.000 2.369 167 Q HA 0.181 4.520 4.340 -0.002 0.000 0.206 167 Q C 0.968 176.695 176.000 -0.455 0.000 0.963 167 Q CA 0.822 56.206 55.803 -0.700 0.000 0.894 167 Q CB 0.020 28.181 28.738 -0.963 0.000 0.965 167 Q HN 0.689 nan 8.270 nan 0.000 0.475 168 K N -0.077 120.089 120.400 -0.389 0.000 2.443 168 K HA 0.352 4.671 4.320 -0.002 0.000 0.284 168 K C 0.259 176.701 176.600 -0.263 0.000 0.992 168 K CA -0.733 55.379 56.287 -0.293 0.000 1.292 168 K CB 0.561 32.907 32.500 -0.256 0.000 1.705 168 K HN -0.121 nan 8.250 nan 0.000 0.778 169 R N 1.542 121.881 120.500 -0.268 0.000 2.528 169 R HA 0.129 4.467 4.340 -0.002 0.000 0.271 169 R C 0.145 176.321 176.300 -0.207 0.000 1.056 169 R CA -0.672 55.264 56.100 -0.274 0.000 1.117 169 R CB 0.320 30.338 30.300 -0.469 0.000 1.085 169 R HN 0.468 nan 8.270 nan 0.000 0.530 170 N N 2.713 121.323 118.700 -0.150 0.000 2.497 170 N HA 0.006 4.745 4.740 -0.002 0.000 0.268 170 N C -1.659 173.809 175.510 -0.071 0.000 1.171 170 N CA -1.339 51.649 53.050 -0.104 0.000 0.948 170 N CB 1.043 39.492 38.487 -0.064 0.000 1.069 170 N HN 0.309 nan 8.380 nan 0.000 0.460 171 P HA -0.197 nan 4.420 nan 0.000 0.219 171 P C 0.795 178.080 177.300 -0.026 0.000 1.144 171 P CA 1.487 64.543 63.100 -0.074 0.000 0.806 171 P CB 0.438 32.075 31.700 -0.105 0.000 0.771 172 Q N -0.484 119.305 119.800 -0.017 0.000 2.499 172 Q HA -0.027 4.311 4.340 -0.002 0.000 0.213 172 Q C 2.095 178.105 176.000 0.017 0.000 0.929 172 Q CA 1.350 57.150 55.803 -0.005 0.000 0.904 172 Q CB -0.218 28.513 28.738 -0.011 0.000 1.052 172 Q HN 0.187 nan 8.270 nan 0.000 0.589 173 T N -2.920 111.646 114.554 0.019 0.000 3.023 173 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 173 T C 0.398 175.159 174.700 0.102 0.000 1.093 173 T CA 1.122 63.244 62.100 0.037 0.000 1.129 173 T CB -0.213 68.663 68.868 0.015 0.000 0.899 173 T HN 0.643 nan 8.240 nan 0.000 0.491 174 H N -0.168 118.872 119.070 -0.051 0.000 2.992 174 H HA -0.097 4.457 4.556 -0.003 0.000 0.266 174 H C -0.706 174.592 175.328 -0.049 0.000 1.200 174 H CA 0.488 56.502 56.048 -0.055 0.000 1.135 174 H CB -2.196 27.539 29.762 -0.045 0.000 1.282 174 H HN 0.544 nan 8.280 nan 0.000 0.351 175 L N 0.351 121.532 121.223 -0.069 0.000 2.322 175 L HA 0.431 4.770 4.340 -0.002 0.000 0.269 175 L C 0.454 177.259 176.870 -0.108 0.000 1.012 175 L CA -1.408 53.383 54.840 -0.081 0.000 0.815 175 L CB 1.199 43.242 42.059 -0.027 0.000 1.295 175 L HN -0.089 nan 8.230 nan 0.000 0.438 176 K N 1.477 121.819 120.400 -0.095 0.000 2.416 176 K HA 0.097 4.415 4.320 -0.002 0.000 0.283 176 K C -0.748 175.824 176.600 -0.046 0.000 1.037 176 K CA -0.021 56.212 56.287 -0.090 0.000 0.995 176 K CB 0.405 32.867 32.500 -0.064 0.000 0.938 176 K HN 0.383 nan 8.250 nan 0.000 0.475 177 D N 4.303 124.662 120.400 -0.069 0.000 2.454 177 D HA 0.204 4.842 4.640 -0.002 0.000 0.225 177 D C -1.817 174.455 176.300 -0.046 0.000 1.081 177 D CA -2.262 51.708 54.000 -0.050 0.000 0.864 177 D CB 1.477 42.235 40.800 -0.071 0.000 1.040 177 D HN 0.062 nan 8.370 nan 0.000 0.517 178 P HA -0.080 nan 4.420 nan 0.000 0.218 178 P C 0.762 178.049 177.300 -0.021 0.000 1.149 178 P CA 0.681 63.750 63.100 -0.052 0.000 0.817 178 P CB 0.616 32.270 31.700 -0.077 0.000 0.785 179 D N -1.308 119.077 120.400 -0.025 0.000 2.097 179 D HA -0.131 4.507 4.640 -0.002 0.000 0.195 179 D C 1.958 178.239 176.300 -0.032 0.000 0.989 179 D CA 1.253 55.237 54.000 -0.027 0.000 0.827 179 D CB -0.622 40.168 40.800 -0.017 0.000 0.966 179 D HN 0.109 nan 8.370 nan 0.000 0.456 180 M N -0.199 119.361 119.600 -0.066 0.000 2.084 180 M HA -0.189 4.289 4.480 -0.002 0.000 0.259 180 M C 2.328 178.518 176.300 -0.183 0.000 1.072 180 M CA 1.117 56.355 55.300 -0.104 0.000 1.107 180 M CB -0.439 32.074 32.600 -0.145 0.000 1.299 180 M HN -0.079 nan 8.290 nan 0.000 0.413 181 V N -0.866 118.863 119.914 -0.309 0.000 2.250 181 V HA -0.310 3.808 4.120 -0.002 0.000 0.250 181 V C 1.800 177.495 176.094 -0.666 0.000 1.060 181 V CA 2.313 64.232 62.300 -0.635 0.000 1.030 181 V CB -0.885 30.534 31.823 -0.672 0.000 0.643 181 V HN 0.594 nan 8.190 nan 0.000 0.445 182 W N -0.372 120.829 121.300 -0.166 0.000 2.584 182 W HA -0.006 4.653 4.660 -0.003 0.000 0.264 182 W C 2.272 178.785 176.519 -0.011 0.000 1.264 182 W CA 0.724 58.066 57.345 -0.005 0.000 1.306 182 W CB -0.251 29.197 29.460 -0.020 0.000 1.110 182 W HN 0.271 nan 8.180 nan 0.000 0.606 183 D N -0.020 120.452 120.400 0.121 0.000 2.117 183 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 183 D C 1.828 178.204 176.300 0.126 0.000 0.987 183 D CA 1.192 55.247 54.000 0.092 0.000 0.829 183 D CB -0.372 40.474 40.800 0.077 0.000 0.961 183 D HN 0.069 nan 8.370 nan 0.000 0.460 184 F N -0.004 119.915 119.950 -0.051 0.000 2.060 184 F HA -0.112 4.414 4.527 -0.002 0.000 0.295 184 F C 1.913 177.771 175.800 0.097 0.000 1.120 184 F CA 1.391 59.366 58.000 -0.042 0.000 1.205 184 F CB -0.563 38.326 39.000 -0.186 0.000 0.986 184 F HN 0.031 nan 8.300 nan 0.000 0.470 185 W N 1.042 122.345 121.300 0.004 0.000 2.363 185 W HA -0.163 4.496 4.660 -0.002 0.000 0.296 185 W C 3.043 179.518 176.519 -0.075 0.000 1.212 185 W CA 1.802 59.104 57.345 -0.071 0.000 1.260 185 W CB -1.837 27.665 29.460 0.070 0.000 1.131 185 W HN 0.287 nan 8.180 nan 0.000 0.530 186 S N 0.041 115.886 115.700 0.241 0.000 2.382 186 S HA -0.157 4.311 4.470 -0.002 0.000 0.228 186 S C 1.865 176.465 174.600 0.001 0.000 1.027 186 S CA 1.212 59.471 58.200 0.100 0.000 0.991 186 S CB -0.931 62.329 63.200 0.101 0.000 0.823 186 S HN 0.266 nan 8.310 nan 0.000 0.469 187 L N 0.196 121.404 121.223 -0.026 0.000 2.492 187 L HA 0.234 4.573 4.340 -0.002 0.000 0.223 187 L C 0.629 177.421 176.870 -0.129 0.000 1.132 187 L CA 0.238 55.044 54.840 -0.058 0.000 0.850 187 L CB -0.052 41.989 42.059 -0.029 0.000 0.966 187 L HN 0.164 nan 8.230 nan 0.000 0.454 188 R N -0.282 120.093 120.500 -0.208 0.000 2.585 188 R HA 0.253 4.591 4.340 -0.002 0.000 0.278 188 R C -2.145 174.064 176.300 -0.152 0.000 1.663 188 R CA -1.727 54.238 56.100 -0.225 0.000 1.592 188 R CB 0.378 30.412 30.300 -0.444 0.000 1.200 188 R HN -0.126 nan 8.270 nan 0.000 0.611 189 P HA -0.203 nan 4.420 nan 0.000 0.222 189 P C 1.214 178.446 177.300 -0.114 0.000 1.142 189 P CA 1.025 64.047 63.100 -0.129 0.000 0.788 189 P CB 0.331 31.959 31.700 -0.120 0.000 0.767 190 E N 0.271 120.418 120.200 -0.089 0.000 2.267 190 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 190 E C 1.596 178.141 176.600 -0.091 0.000 0.998 190 E CA 1.861 58.218 56.400 -0.071 0.000 0.830 190 E CB -1.136 28.542 29.700 -0.037 0.000 0.751 190 E HN 0.391 nan 8.360 nan 0.000 0.491 191 S N 1.178 116.814 115.700 -0.107 0.000 2.428 191 S HA -0.053 4.416 4.470 -0.002 0.000 0.230 191 S C 2.238 176.709 174.600 -0.216 0.000 1.014 191 S CA 0.473 58.582 58.200 -0.152 0.000 0.957 191 S CB -0.754 62.398 63.200 -0.080 0.000 0.784 191 S HN 0.234 nan 8.310 nan 0.000 0.499 192 L N 1.153 122.275 121.223 -0.169 0.000 2.095 192 L HA -0.351 3.988 4.340 -0.002 0.000 0.229 192 L C 2.805 179.678 176.870 0.004 0.000 1.097 192 L CA 2.515 57.288 54.840 -0.112 0.000 0.813 192 L CB -1.040 40.946 42.059 -0.122 0.000 0.907 192 L HN 0.560 nan 8.230 nan 0.000 0.445 193 H N -1.267 117.708 119.070 -0.158 0.000 2.251 193 H HA -0.235 4.319 4.556 -0.002 0.000 0.294 193 H C 2.470 177.614 175.328 -0.306 0.000 1.078 193 H CA 1.514 57.448 56.048 -0.189 0.000 1.246 193 H CB 0.203 29.828 29.762 -0.230 0.000 1.358 193 H HN 0.269 nan 8.280 nan 0.000 0.488 194 Q N 0.494 120.025 119.800 -0.449 0.000 2.135 194 Q HA -0.116 4.223 4.340 -0.002 0.000 0.204 194 Q C 2.586 178.246 176.000 -0.567 0.000 0.981 194 Q CA 1.166 56.497 55.803 -0.786 0.000 0.856 194 Q CB -0.354 27.534 28.738 -1.417 0.000 0.902 194 Q HN 0.384 nan 8.270 nan 0.000 0.425 195 V N 0.409 120.080 119.914 -0.405 0.000 2.332 195 V HA -0.261 3.857 4.120 -0.002 0.000 0.248 195 V C 2.292 178.545 176.094 0.265 0.000 1.055 195 V CA 2.007 64.240 62.300 -0.112 0.000 1.038 195 V CB -0.643 31.047 31.823 -0.222 0.000 0.651 195 V HN 0.278 nan 8.190 nan 0.000 0.450 196 S N -0.403 115.451 115.700 0.256 0.000 2.383 196 S HA -0.150 4.318 4.470 -0.002 0.000 0.227 196 S C 1.753 176.593 174.600 0.400 0.000 1.026 196 S CA 1.595 60.063 58.200 0.447 0.000 0.981 196 S CB -0.416 63.121 63.200 0.561 0.000 0.818 196 S HN 0.600 nan 8.310 nan 0.000 0.472 197 F N 2.228 122.083 119.950 -0.158 0.000 2.128 197 F HA 0.040 4.565 4.527 -0.003 0.000 0.295 197 F C 1.873 177.665 175.800 -0.013 0.000 1.100 197 F CA 0.635 58.477 58.000 -0.263 0.000 1.260 197 F CB -0.557 38.112 39.000 -0.552 0.000 1.009 197 F HN 0.115 nan 8.300 nan 0.000 0.476 198 L N -0.101 121.300 121.223 0.296 0.000 1.989 198 L HA -0.203 4.135 4.340 -0.002 0.000 0.211 198 L C 1.865 178.775 176.870 0.066 0.000 1.071 198 L CA 2.032 56.975 54.840 0.172 0.000 0.749 198 L CB -1.246 40.847 42.059 0.056 0.000 0.890 198 L HN 0.122 nan 8.230 nan 0.000 0.431 199 F N -0.334 119.740 119.950 0.206 0.000 2.802 199 F HA 0.070 4.595 4.527 -0.003 0.000 0.300 199 F C 1.792 177.689 175.800 0.161 0.000 1.168 199 F CA 0.372 58.493 58.000 0.203 0.000 1.433 199 F CB -0.829 38.318 39.000 0.244 0.000 1.115 199 F HN 0.214 nan 8.300 nan 0.000 0.582 200 S N -0.767 115.093 115.700 0.267 0.000 2.632 200 S HA 0.055 4.524 4.470 -0.002 0.000 0.267 200 S C 1.233 175.881 174.600 0.079 0.000 1.193 200 S CA -0.527 57.777 58.200 0.173 0.000 1.003 200 S CB 0.442 63.756 63.200 0.191 0.000 1.073 200 S HN 0.108 nan 8.310 nan 0.000 0.553 201 D N 0.380 120.797 120.400 0.028 0.000 2.310 201 D HA -0.014 4.625 4.640 -0.002 0.000 0.212 201 D C 1.792 178.093 176.300 0.003 0.000 0.965 201 D CA 0.623 54.632 54.000 0.014 0.000 0.879 201 D CB -0.181 40.618 40.800 -0.002 0.000 0.921 201 D HN 0.366 nan 8.370 nan 0.000 0.510 202 R N 0.369 120.835 120.500 -0.056 0.000 2.276 202 R HA 0.060 4.398 4.340 -0.002 0.000 0.203 202 R C 2.072 178.417 176.300 0.076 0.000 1.017 202 R CA 0.413 56.489 56.100 -0.040 0.000 1.010 202 R CB -0.787 29.326 30.300 -0.312 0.000 0.900 202 R HN 0.157 nan 8.270 nan 0.000 0.469 203 G N 0.873 109.712 108.800 0.065 0.000 2.535 203 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.218 203 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.218 203 G C 0.763 175.711 174.900 0.079 0.000 1.122 203 G CA 0.303 45.452 45.100 0.081 0.000 0.769 203 G HN 0.271 nan 8.290 nan 0.000 0.549 204 I N 1.593 122.209 120.570 0.076 0.000 2.796 204 I HA 0.220 4.388 4.170 -0.002 0.000 0.277 204 I C -2.504 173.662 176.117 0.082 0.000 1.331 204 I CA -1.913 59.430 61.300 0.072 0.000 0.983 204 I CB 2.270 40.294 38.000 0.040 0.000 1.410 204 I HN -0.151 nan 8.210 nan 0.000 0.561 205 P HA -0.035 nan 4.420 nan 0.000 0.270 205 P C -0.518 176.858 177.300 0.126 0.000 1.223 205 P CA 0.025 63.202 63.100 0.128 0.000 0.785 205 P CB 1.100 32.900 31.700 0.166 0.000 0.923 206 D N 1.076 121.566 120.400 0.151 0.000 2.483 206 D HA 0.304 4.943 4.640 -0.002 0.000 0.220 206 D C 0.930 177.375 176.300 0.242 0.000 1.173 206 D CA 0.634 54.764 54.000 0.217 0.000 0.964 206 D CB -0.743 40.146 40.800 0.148 0.000 1.046 206 D HN 0.633 nan 8.370 nan 0.000 0.517 207 G N 3.804 112.688 108.800 0.140 0.000 2.796 207 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.226 207 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.226 207 G C 0.741 175.455 174.900 -0.310 0.000 1.381 207 G CA -0.365 44.609 45.100 -0.210 0.000 0.867 207 G HN 0.646 nan 8.290 nan 0.000 0.552 208 H N 0.277 119.162 119.070 -0.308 0.000 2.525 208 H HA 0.091 4.645 4.556 -0.003 0.000 0.275 208 H C 2.724 177.788 175.328 -0.440 0.000 0.984 208 H CA 1.196 56.831 56.048 -0.688 0.000 1.264 208 H CB 0.140 28.924 29.762 -1.630 0.000 1.432 208 H HN 0.509 nan 8.280 nan 0.000 0.549 209 R N 0.468 120.832 120.500 -0.227 0.000 2.280 209 R HA -0.030 4.309 4.340 -0.002 0.000 0.207 209 R C 0.256 176.306 176.300 -0.418 0.000 1.043 209 R CA 0.537 56.481 56.100 -0.261 0.000 1.006 209 R CB 0.152 30.185 30.300 -0.445 0.000 0.885 209 R HN 0.371 nan 8.270 nan 0.000 0.467 210 H N 0.138 119.231 119.070 0.039 0.000 2.490 210 H HA 0.228 4.783 4.556 -0.003 0.000 0.285 210 H C -0.056 175.357 175.328 0.142 0.000 1.127 210 H CA 0.016 56.095 56.048 0.052 0.000 0.993 210 H CB 0.069 29.848 29.762 0.028 0.000 1.653 210 H HN 0.159 nan 8.280 nan 0.000 0.557 211 M N -1.236 118.567 119.600 0.339 0.000 2.501 211 M HA 0.480 4.959 4.480 -0.002 0.000 0.293 211 M C -1.366 175.265 176.300 0.551 0.000 1.192 211 M CA -1.033 54.497 55.300 0.383 0.000 0.886 211 M CB 2.726 35.527 32.600 0.334 0.000 1.710 211 M HN -0.299 nan 8.290 nan 0.000 0.457 212 D N 1.592 122.193 120.400 0.335 0.000 2.329 212 D HA 0.577 5.216 4.640 -0.002 0.000 0.246 212 D C -0.125 176.041 176.300 -0.224 0.000 1.111 212 D CA 0.281 54.328 54.000 0.079 0.000 0.941 212 D CB 1.676 42.325 40.800 -0.253 0.000 1.169 212 D HN 0.857 nan 8.370 nan 0.000 0.441 213 G N 0.367 108.643 108.800 -0.874 0.000 2.415 213 G HA2 0.526 4.485 3.960 -0.002 0.000 0.327 213 G HA3 0.526 4.485 3.960 -0.002 0.000 0.327 213 G C -1.463 172.340 174.900 -1.828 0.000 1.182 213 G CA -0.394 43.703 45.100 -1.673 0.000 0.924 213 G HN 0.267 nan 8.290 nan 0.000 0.470 214 Y N 0.277 120.119 120.300 -0.762 0.000 2.477 214 Y HA 0.471 5.020 4.550 -0.003 0.000 0.347 214 Y C 1.251 177.059 175.900 -0.152 0.000 0.981 214 Y CA -0.296 57.543 58.100 -0.436 0.000 1.033 214 Y CB 2.667 40.921 38.460 -0.343 0.000 1.245 214 Y HN 0.596 nan 8.280 nan 0.000 0.455 215 G N 0.254 109.184 108.800 0.217 0.000 2.448 215 G HA2 0.043 4.002 3.960 -0.002 0.000 0.218 215 G HA3 0.043 4.002 3.960 -0.002 0.000 0.218 215 G C 0.938 175.975 174.900 0.228 0.000 1.135 215 G CA 0.983 46.321 45.100 0.397 0.000 0.784 215 G HN 0.739 nan 8.290 nan 0.000 0.543 216 S N -0.912 114.773 115.700 -0.025 0.000 3.686 216 S HA -0.244 4.225 4.470 -0.002 0.000 0.247 216 S C 0.833 175.214 174.600 -0.366 0.000 1.674 216 S CA 1.270 59.302 58.200 -0.279 0.000 3.746 216 S CB -1.328 61.639 63.200 -0.388 0.000 0.692 216 S HN 0.680 nan 8.310 nan 0.000 0.466 217 H N 2.620 121.543 119.070 -0.245 0.000 2.852 217 H HA 0.278 4.832 4.556 -0.003 0.000 0.362 217 H C 0.592 175.468 175.328 -0.752 0.000 1.122 217 H CA 1.045 56.789 56.048 -0.508 0.000 1.419 217 H CB 0.052 29.397 29.762 -0.695 0.000 1.401 217 H HN 0.438 nan 8.280 nan 0.000 0.609 218 T N 2.840 117.093 114.554 -0.502 0.000 2.904 218 T HA 0.358 4.706 4.350 -0.002 0.000 0.290 218 T C 0.020 174.378 174.700 -0.570 0.000 1.018 218 T CA -0.057 61.781 62.100 -0.437 0.000 1.075 218 T CB 0.250 69.031 68.868 -0.145 0.000 0.986 218 T HN 0.261 nan 8.240 nan 0.000 0.523 219 F N 0.374 120.374 119.950 0.084 0.000 2.664 219 F HA 0.596 5.121 4.527 -0.003 0.000 0.329 219 F C 0.175 176.154 175.800 0.300 0.000 1.090 219 F CA -1.305 56.800 58.000 0.175 0.000 0.978 219 F CB 1.844 40.968 39.000 0.206 0.000 1.378 219 F HN 0.268 nan 8.300 nan 0.000 0.495 220 K N 1.670 122.383 120.400 0.523 0.000 2.292 220 K HA 0.691 5.010 4.320 -0.002 0.000 0.257 220 K C -1.893 174.861 176.600 0.257 0.000 0.940 220 K CA -0.390 56.165 56.287 0.447 0.000 0.811 220 K CB 1.145 33.928 32.500 0.472 0.000 1.120 220 K HN 0.638 nan 8.250 nan 0.000 0.428 221 L N 4.291 125.611 121.223 0.162 0.000 2.322 221 L HA 0.515 4.854 4.340 -0.002 0.000 0.281 221 L C -0.960 175.924 176.870 0.023 0.000 1.014 221 L CA -1.260 53.631 54.840 0.084 0.000 0.815 221 L CB 2.020 44.116 42.059 0.061 0.000 1.247 221 L HN 0.393 nan 8.230 nan 0.000 0.421 222 V N 2.358 122.276 119.914 0.006 0.000 2.444 222 V HA 0.312 4.431 4.120 -0.002 0.000 0.294 222 V C -0.297 175.787 176.094 -0.017 0.000 1.022 222 V CA -0.922 61.347 62.300 -0.052 0.000 0.850 222 V CB 1.691 33.496 31.823 -0.029 0.000 0.992 222 V HN 0.873 nan 8.190 nan 0.000 0.426 223 N N 4.195 122.874 118.700 -0.034 0.000 2.434 223 N HA 0.437 5.176 4.740 -0.002 0.000 0.266 223 N C 1.168 176.666 175.510 -0.021 0.000 1.223 223 N CA -0.097 52.942 53.050 -0.018 0.000 0.972 223 N CB 1.136 39.602 38.487 -0.034 0.000 1.207 223 N HN 0.563 nan 8.380 nan 0.000 0.525 224 A N -0.304 122.507 122.820 -0.014 0.000 2.093 224 A HA -0.204 4.114 4.320 -0.002 0.000 0.222 224 A C 0.905 178.480 177.584 -0.016 0.000 1.162 224 A CA 1.701 53.732 52.037 -0.011 0.000 0.655 224 A CB -0.662 18.333 19.000 -0.008 0.000 0.805 224 A HN 0.740 nan 8.150 nan 0.000 0.461 225 D N -1.614 118.770 120.400 -0.026 0.000 2.328 225 D HA 0.285 4.924 4.640 -0.002 0.000 0.221 225 D C 1.399 177.683 176.300 -0.026 0.000 1.072 225 D CA 0.966 54.949 54.000 -0.028 0.000 0.850 225 D CB 0.050 40.828 40.800 -0.037 0.000 0.922 225 D HN 0.592 nan 8.370 nan 0.000 0.516 226 G N 1.422 110.208 108.800 -0.023 0.000 2.179 226 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 226 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 226 G C 0.117 174.982 174.900 -0.058 0.000 0.977 226 G CA -0.112 44.986 45.100 -0.003 0.000 0.641 226 G HN 0.382 nan 8.290 nan 0.000 0.533 227 E N 0.685 120.821 120.200 -0.106 0.000 2.344 227 E HA 0.539 4.887 4.350 -0.002 0.000 0.270 227 E C 0.537 176.960 176.600 -0.296 0.000 1.021 227 E CA 0.377 56.665 56.400 -0.187 0.000 0.887 227 E CB 1.072 30.697 29.700 -0.125 0.000 0.997 227 E HN 0.684 nan 8.360 nan 0.000 0.429 228 A N 2.607 125.097 122.820 -0.549 0.000 2.356 228 A HA 0.757 5.076 4.320 -0.002 0.000 0.323 228 A C -0.642 176.721 177.584 -0.368 0.000 1.119 228 A CA -0.663 51.006 52.037 -0.613 0.000 0.790 228 A CB 1.218 19.426 19.000 -1.318 0.000 1.273 228 A HN 0.422 nan 8.150 nan 0.000 0.452 229 V N -1.999 117.900 119.914 -0.026 0.000 3.178 229 V HA 0.661 4.780 4.120 -0.002 0.000 0.302 229 V C -1.406 174.762 176.094 0.124 0.000 1.262 229 V CA -1.099 61.279 62.300 0.129 0.000 1.030 229 V CB 0.900 32.778 31.823 0.091 0.000 1.074 229 V HN 0.771 nan 8.190 nan 0.000 0.438 230 Y N 0.984 121.428 120.300 0.241 0.000 2.403 230 Y HA 0.844 5.393 4.550 -0.002 0.000 0.323 230 Y C 0.628 176.668 175.900 0.234 0.000 1.226 230 Y CA -0.423 57.808 58.100 0.218 0.000 1.235 230 Y CB 1.625 40.195 38.460 0.183 0.000 1.248 230 Y HN 1.257 nan 8.280 nan 0.000 0.489 231 C N 1.655 121.170 119.300 0.359 0.000 3.332 231 C HA 0.786 5.244 4.460 -0.002 0.000 0.329 231 C C -1.957 172.837 174.990 -0.326 0.000 1.434 231 C CA -0.976 58.060 59.018 0.030 0.000 1.314 231 C CB 2.005 29.620 27.740 -0.209 0.000 1.664 231 C HN 0.790 nan 8.230 nan 0.000 0.457 232 K N 1.788 121.936 120.400 -0.420 0.000 2.565 232 K HA 0.473 4.792 4.320 -0.002 0.000 0.249 232 K C -1.767 174.786 176.600 -0.078 0.000 0.958 232 K CA -0.035 56.026 56.287 -0.375 0.000 0.806 232 K CB 1.503 33.596 32.500 -0.677 0.000 1.194 232 K HN 0.681 nan 8.250 nan 0.000 0.434 233 F N 2.787 122.853 119.950 0.192 0.000 2.410 233 F HA 0.296 4.821 4.527 -0.002 0.000 0.348 233 F C 0.988 176.907 175.800 0.199 0.000 1.106 233 F CA 0.072 58.226 58.000 0.255 0.000 1.163 233 F CB 0.725 39.870 39.000 0.242 0.000 1.129 233 F HN 0.251 nan 8.300 nan 0.000 0.516 234 H N 3.334 122.689 119.070 0.475 0.000 2.759 234 H HA 0.277 4.832 4.556 -0.002 0.000 0.354 234 H C -1.526 174.070 175.328 0.448 0.000 1.074 234 H CA -0.837 55.404 56.048 0.322 0.000 1.226 234 H CB 2.072 31.991 29.762 0.261 0.000 1.648 234 H HN 0.564 nan 8.280 nan 0.000 0.529 235 Y N 0.319 120.708 120.300 0.147 0.000 2.402 235 Y HA 0.413 4.962 4.550 -0.003 0.000 0.325 235 Y C -0.324 175.764 175.900 0.314 0.000 1.009 235 Y CA -1.241 56.980 58.100 0.203 0.000 1.278 235 Y CB 0.316 38.773 38.460 -0.006 0.000 1.105 235 Y HN 0.221 nan 8.280 nan 0.000 0.476 236 K N 1.249 121.937 120.400 0.480 0.000 2.185 236 K HA 0.302 4.621 4.320 -0.002 0.000 0.271 236 K C 0.275 177.083 176.600 0.347 0.000 1.013 236 K CA -0.680 55.836 56.287 0.380 0.000 0.943 236 K CB 1.252 33.931 32.500 0.298 0.000 0.998 236 K HN 0.740 nan 8.250 nan 0.000 0.468 237 T N 1.199 115.838 114.554 0.142 0.000 2.834 237 T HA 0.006 4.355 4.350 -0.002 0.000 0.298 237 T C 0.489 175.060 174.700 -0.214 0.000 0.966 237 T CA -0.422 61.441 62.100 -0.397 0.000 1.141 237 T CB 0.235 68.973 68.868 -0.216 0.000 0.905 237 T HN 0.389 nan 8.240 nan 0.000 0.535 238 D N 3.744 123.954 120.400 -0.316 0.000 2.347 238 D HA -0.006 4.632 4.640 -0.002 0.000 0.213 238 D C 1.533 177.763 176.300 -0.118 0.000 0.985 238 D CA 0.595 54.521 54.000 -0.124 0.000 0.879 238 D CB 0.334 41.082 40.800 -0.087 0.000 0.919 238 D HN 0.603 nan 8.370 nan 0.000 0.526 239 Q N 0.290 119.960 119.800 -0.216 0.000 2.444 239 Q HA 0.308 4.647 4.340 -0.002 0.000 0.206 239 Q C 0.701 176.760 176.000 0.100 0.000 0.948 239 Q CA 0.147 55.887 55.803 -0.105 0.000 0.946 239 Q CB 0.355 28.914 28.738 -0.300 0.000 1.027 239 Q HN 0.208 nan 8.270 nan 0.000 0.513 240 G N 0.540 109.380 108.800 0.068 0.000 2.767 240 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 240 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 240 G C -0.718 174.293 174.900 0.185 0.000 1.213 240 G CA -0.955 44.212 45.100 0.112 0.000 0.803 240 G HN 0.095 nan 8.290 nan 0.000 0.603 241 I N 2.286 122.929 120.570 0.122 0.000 2.533 241 I HA 0.397 4.565 4.170 -0.002 0.000 0.284 241 I C 0.541 176.686 176.117 0.046 0.000 1.109 241 I CA 0.234 61.611 61.300 0.129 0.000 1.412 241 I CB 1.342 39.412 38.000 0.116 0.000 1.396 241 I HN 0.519 nan 8.210 nan 0.000 0.543 242 K N 6.292 126.715 120.400 0.039 0.000 2.535 242 K HA 0.449 4.768 4.320 -0.002 0.000 0.251 242 K C -1.410 175.192 176.600 0.004 0.000 0.942 242 K CA -0.576 55.653 56.287 -0.096 0.000 0.798 242 K CB 1.931 34.139 32.500 -0.487 0.000 1.267 242 K HN 0.558 nan 8.250 nan 0.000 0.434 243 N N 2.793 121.493 118.700 -0.001 0.000 2.405 243 N HA 0.481 5.219 4.740 -0.002 0.000 0.285 243 N C -0.664 174.853 175.510 0.011 0.000 1.262 243 N CA -0.671 52.399 53.050 0.032 0.000 0.773 243 N CB 1.483 39.989 38.487 0.032 0.000 1.490 243 N HN 0.358 nan 8.380 nan 0.000 0.486 244 L N 1.026 122.259 121.223 0.017 0.000 2.312 244 L HA 0.329 4.667 4.340 -0.002 0.000 0.281 244 L C 1.061 177.928 176.870 -0.007 0.000 1.070 244 L CA -0.559 54.273 54.840 -0.014 0.000 0.805 244 L CB 1.064 43.093 42.059 -0.049 0.000 1.174 244 L HN 0.633 nan 8.230 nan 0.000 0.434 245 S N 1.435 117.128 115.700 -0.012 0.000 2.593 245 S HA 0.123 4.592 4.470 -0.002 0.000 0.269 245 S C 1.076 175.680 174.600 0.007 0.000 1.334 245 S CA -0.939 57.263 58.200 0.003 0.000 1.015 245 S CB 1.457 64.657 63.200 0.001 0.000 0.912 245 S HN 0.348 nan 8.310 nan 0.000 0.541 246 V N 1.499 121.430 119.914 0.027 0.000 2.982 246 V HA -0.110 4.009 4.120 -0.002 0.000 0.265 246 V C 2.536 178.645 176.094 0.025 0.000 1.122 246 V CA 1.836 64.157 62.300 0.035 0.000 1.143 246 V CB -1.136 30.724 31.823 0.062 0.000 0.726 246 V HN 0.834 nan 8.190 nan 0.000 0.507 247 E N -0.006 120.204 120.200 0.016 0.000 2.024 247 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 247 E C 1.987 178.586 176.600 -0.002 0.000 0.974 247 E CA 1.085 57.493 56.400 0.014 0.000 0.810 247 E CB -0.204 29.503 29.700 0.013 0.000 0.775 247 E HN 0.577 nan 8.360 nan 0.000 0.453 248 D N 1.048 121.434 120.400 -0.025 0.000 2.123 248 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 248 D C 1.828 178.072 176.300 -0.093 0.000 0.992 248 D CA 1.296 55.259 54.000 -0.062 0.000 0.833 248 D CB -0.263 40.485 40.800 -0.087 0.000 0.954 248 D HN 0.135 nan 8.370 nan 0.000 0.455 249 A N 1.291 124.062 122.820 -0.082 0.000 1.948 249 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 249 A C 2.333 179.893 177.584 -0.040 0.000 1.177 249 A CA 2.425 54.411 52.037 -0.085 0.000 0.636 249 A CB -0.619 18.356 19.000 -0.042 0.000 0.815 249 A HN 0.277 nan 8.150 nan 0.000 0.449 250 A N -1.118 121.704 122.820 0.003 0.000 2.016 250 A HA -0.010 4.308 4.320 -0.002 0.000 0.217 250 A C 2.202 179.862 177.584 0.127 0.000 1.162 250 A CA 1.335 53.401 52.037 0.048 0.000 0.662 250 A CB -0.361 18.665 19.000 0.044 0.000 0.812 250 A HN 0.545 nan 8.150 nan 0.000 0.450 251 R N -0.288 120.264 120.500 0.087 0.000 2.055 251 R HA 0.077 4.415 4.340 -0.002 0.000 0.226 251 R C 1.870 178.112 176.300 -0.095 0.000 1.135 251 R CA 1.068 57.245 56.100 0.129 0.000 0.959 251 R CB -0.358 29.965 30.300 0.038 0.000 0.854 251 R HN 0.486 nan 8.270 nan 0.000 0.431 252 L N 0.595 121.729 121.223 -0.148 0.000 2.187 252 L HA -0.157 4.182 4.340 -0.002 0.000 0.213 252 L C 2.516 179.309 176.870 -0.128 0.000 1.100 252 L CA 1.186 55.894 54.840 -0.220 0.000 0.765 252 L CB -0.539 41.280 42.059 -0.401 0.000 0.904 252 L HN 0.341 nan 8.230 nan 0.000 0.437 253 A N 0.112 122.908 122.820 -0.041 0.000 2.067 253 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 253 A C 1.861 179.491 177.584 0.076 0.000 1.158 253 A CA 1.828 53.881 52.037 0.026 0.000 0.661 253 A CB -0.719 18.311 19.000 0.050 0.000 0.801 253 A HN 0.767 nan 8.150 nan 0.000 0.452 254 H N -3.748 115.316 119.070 -0.011 0.000 3.017 254 H HA 0.371 4.925 4.556 -0.003 0.000 0.255 254 H C 1.473 176.802 175.328 0.002 0.000 0.990 254 H CA 0.514 56.561 56.048 -0.001 0.000 1.205 254 H CB 0.032 29.793 29.762 -0.002 0.000 1.460 254 H HN 0.413 nan 8.280 nan 0.000 0.478 255 E N 0.015 119.870 120.200 -0.576 0.000 2.190 255 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 255 E C -0.173 176.340 176.600 -0.145 0.000 0.978 255 E CA 0.862 57.025 56.400 -0.396 0.000 0.839 255 E CB 0.469 29.912 29.700 -0.428 0.000 0.787 255 E HN 0.348 nan 8.360 nan 0.000 0.473 256 D N -0.779 119.566 120.400 -0.093 0.000 2.668 256 D HA 0.129 4.767 4.640 -0.002 0.000 0.247 256 D C -2.334 173.993 176.300 0.044 0.000 1.268 256 D CA -1.806 52.197 54.000 0.005 0.000 0.842 256 D CB 0.977 41.821 40.800 0.073 0.000 1.399 256 D HN -0.242 nan 8.370 nan 0.000 0.530 257 P HA -0.033 nan 4.420 nan 0.000 0.223 257 P C 0.063 177.410 177.300 0.078 0.000 1.144 257 P CA 0.900 64.031 63.100 0.052 0.000 0.783 257 P CB 0.299 32.024 31.700 0.041 0.000 0.771 258 D N -2.602 117.844 120.400 0.076 0.000 2.525 258 D HA 0.024 4.663 4.640 -0.002 0.000 0.229 258 D C 1.184 177.545 176.300 0.101 0.000 1.202 258 D CA -0.395 53.653 54.000 0.079 0.000 0.828 258 D CB -0.622 40.197 40.800 0.032 0.000 1.008 258 D HN 0.217 nan 8.370 nan 0.000 0.493 259 Y N 1.920 122.214 120.300 -0.010 0.000 2.181 259 Y HA -0.259 4.289 4.550 -0.003 0.000 0.284 259 Y C 2.195 178.063 175.900 -0.052 0.000 1.179 259 Y CA 2.125 60.209 58.100 -0.027 0.000 1.179 259 Y CB 0.000 38.438 38.460 -0.037 0.000 0.973 259 Y HN 0.076 nan 8.280 nan 0.000 0.519 260 G N -0.126 108.639 108.800 -0.058 0.000 2.403 260 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 260 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 260 G C 1.607 176.454 174.900 -0.088 0.000 1.154 260 G CA 0.813 45.724 45.100 -0.315 0.000 0.784 260 G HN 0.438 nan 8.290 nan 0.000 0.538 261 L N -0.224 121.057 121.223 0.096 0.000 1.948 261 L HA -0.053 4.286 4.340 -0.002 0.000 0.212 261 L C 2.942 179.885 176.870 0.123 0.000 1.074 261 L CA 1.657 56.602 54.840 0.175 0.000 0.753 261 L CB -0.401 41.739 42.059 0.135 0.000 0.888 261 L HN 0.165 nan 8.230 nan 0.000 0.432 262 R N 0.024 120.546 120.500 0.036 0.000 2.119 262 R HA -0.278 4.061 4.340 -0.002 0.000 0.246 262 R C 2.108 178.419 176.300 0.018 0.000 1.146 262 R CA 2.364 58.475 56.100 0.018 0.000 0.962 262 R CB -0.595 29.690 30.300 -0.025 0.000 0.863 262 R HN 0.549 nan 8.270 nan 0.000 0.442 263 D N 0.133 120.453 120.400 -0.134 0.000 2.117 263 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 263 D C 1.956 178.228 176.300 -0.046 0.000 0.987 263 D CA 1.175 55.063 54.000 -0.187 0.000 0.829 263 D CB -0.018 40.496 40.800 -0.477 0.000 0.961 263 D HN 0.302 nan 8.370 nan 0.000 0.460 264 L N -0.109 121.123 121.223 0.016 0.000 2.141 264 L HA -0.016 4.322 4.340 -0.002 0.000 0.209 264 L C 2.204 179.178 176.870 0.173 0.000 1.094 264 L CA 1.201 56.106 54.840 0.109 0.000 0.763 264 L CB -0.899 41.289 42.059 0.215 0.000 0.908 264 L HN 0.006 nan 8.230 nan 0.000 0.437 265 F N 0.268 120.268 119.950 0.083 0.000 2.084 265 F HA -0.183 4.343 4.527 -0.002 0.000 0.296 265 F C 2.333 178.183 175.800 0.083 0.000 1.111 265 F CA 1.693 59.756 58.000 0.106 0.000 1.224 265 F CB -0.382 38.681 39.000 0.105 0.000 0.991 265 F HN 0.187 nan 8.300 nan 0.000 0.471 266 N N 0.868 119.787 118.700 0.364 0.000 2.069 266 N HA -0.192 4.547 4.740 -0.002 0.000 0.191 266 N C 2.026 177.588 175.510 0.086 0.000 1.031 266 N CA 1.609 54.797 53.050 0.229 0.000 0.852 266 N CB -1.009 37.568 38.487 0.149 0.000 1.018 266 N HN 0.404 nan 8.380 nan 0.000 0.423 267 A N 1.346 124.195 122.820 0.048 0.000 1.892 267 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 267 A C 2.399 179.980 177.584 -0.005 0.000 1.188 267 A CA 1.155 53.193 52.037 0.003 0.000 0.631 267 A CB -0.753 18.244 19.000 -0.004 0.000 0.822 267 A HN 0.246 nan 8.150 nan 0.000 0.447 268 I N -0.613 119.977 120.570 0.034 0.000 2.202 268 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 268 I C 3.009 179.143 176.117 0.029 0.000 1.091 268 I CA 0.955 62.313 61.300 0.095 0.000 1.368 268 I CB -0.374 37.658 38.000 0.053 0.000 1.058 268 I HN 0.379 nan 8.210 nan 0.000 0.410 269 A N 0.348 123.121 122.820 -0.079 0.000 1.917 269 A HA -0.246 4.072 4.320 -0.002 0.000 0.219 269 A C 2.054 179.628 177.584 -0.016 0.000 1.182 269 A CA 2.371 54.376 52.037 -0.054 0.000 0.633 269 A CB -1.179 17.842 19.000 0.034 0.000 0.819 269 A HN 0.526 nan 8.150 nan 0.000 0.448 270 T N -3.795 110.739 114.554 -0.033 0.000 3.332 270 T HA 0.433 4.781 4.350 -0.002 0.000 0.246 270 T C 1.176 175.764 174.700 -0.187 0.000 0.943 270 T CA 0.827 62.885 62.100 -0.069 0.000 0.922 270 T CB -0.542 68.303 68.868 -0.038 0.000 1.086 270 T HN 1.667 nan 8.240 nan 0.000 0.590 271 G N 2.016 110.635 108.800 -0.301 0.000 2.200 271 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.268 271 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.268 271 G C 0.415 174.705 174.900 -1.017 0.000 0.986 271 G CA 0.320 44.938 45.100 -0.803 0.000 0.677 271 G HN 0.709 nan 8.290 nan 0.000 0.532 272 N N 0.511 118.900 118.700 -0.518 0.000 3.303 272 N HA 0.295 5.034 4.740 -0.002 0.000 0.304 272 N C 0.008 175.400 175.510 -0.196 0.000 1.302 272 N CA -0.631 52.233 53.050 -0.310 0.000 1.213 272 N CB -0.476 37.924 38.487 -0.145 0.000 1.481 272 N HN 0.297 nan 8.380 nan 0.000 0.546 273 Y N 0.854 121.153 120.300 -0.003 0.000 2.632 273 Y HA 0.171 4.720 4.550 -0.003 0.000 0.329 273 Y C -1.551 174.337 175.900 -0.020 0.000 1.174 273 Y CA -2.141 55.961 58.100 0.003 0.000 1.469 273 Y CB -0.510 37.960 38.460 0.016 0.000 1.242 273 Y HN 0.349 nan 8.280 nan 0.000 0.540 274 P HA 0.428 nan 4.420 nan 0.000 0.279 274 P C -0.872 176.444 177.300 0.028 0.000 1.252 274 P CA -0.645 62.437 63.100 -0.030 0.000 0.811 274 P CB 1.662 33.349 31.700 -0.021 0.000 1.035 275 S N -0.753 114.807 115.700 -0.233 0.000 2.570 275 S HA 0.692 5.161 4.470 -0.002 0.000 0.270 275 S C -1.790 172.731 174.600 -0.131 0.000 1.149 275 S CA -0.838 57.394 58.200 0.053 0.000 0.837 275 S CB 1.315 64.546 63.200 0.052 0.000 1.124 275 S HN 0.497 nan 8.310 nan 0.000 0.465 276 W N 0.607 122.012 121.300 0.175 0.000 2.936 276 W HA 0.456 5.114 4.660 -0.003 0.000 0.338 276 W C -0.892 175.742 176.519 0.193 0.000 1.121 276 W CA -0.735 56.745 57.345 0.225 0.000 1.209 276 W CB 2.579 32.232 29.460 0.323 0.000 1.420 276 W HN 0.654 nan 8.180 nan 0.000 0.516 277 T N 3.240 118.026 114.554 0.387 0.000 2.806 277 T HA 0.282 4.630 4.350 -0.002 0.000 0.290 277 T C -0.520 174.334 174.700 0.257 0.000 0.966 277 T CA -0.483 61.747 62.100 0.217 0.000 1.060 277 T CB 1.193 70.138 68.868 0.128 0.000 0.927 277 T HN 0.188 nan 8.240 nan 0.000 0.485 278 L N 5.232 126.558 121.223 0.170 0.000 2.255 278 L HA 0.493 4.832 4.340 -0.002 0.000 0.289 278 L C -1.410 175.512 176.870 0.087 0.000 1.046 278 L CA -0.337 54.664 54.840 0.268 0.000 0.816 278 L CB -0.331 41.939 42.059 0.352 0.000 1.197 278 L HN 0.546 nan 8.230 nan 0.000 0.427 279 Y N 5.271 125.734 120.300 0.271 0.000 2.568 279 Y HA 0.728 5.276 4.550 -0.003 0.000 0.327 279 Y C 0.342 176.364 175.900 0.205 0.000 1.163 279 Y CA -0.675 57.521 58.100 0.159 0.000 1.219 279 Y CB 1.491 39.993 38.460 0.070 0.000 1.308 279 Y HN 0.579 nan 8.280 nan 0.000 0.503 280 I N -1.585 119.140 120.570 0.258 0.000 2.994 280 I HA 0.607 4.775 4.170 -0.002 0.000 0.306 280 I C -1.639 174.507 176.117 0.048 0.000 1.195 280 I CA -1.149 60.232 61.300 0.134 0.000 1.001 280 I CB 2.598 40.566 38.000 -0.054 0.000 1.244 280 I HN 0.494 nan 8.210 nan 0.000 0.437 281 Q N 2.372 122.189 119.800 0.029 0.000 2.306 281 Q HA 0.742 5.081 4.340 -0.002 0.000 0.265 281 Q C -1.487 174.587 176.000 0.123 0.000 1.022 281 Q CA -1.078 54.788 55.803 0.105 0.000 0.853 281 Q CB 3.283 32.150 28.738 0.215 0.000 1.327 281 Q HN 0.592 nan 8.270 nan 0.000 0.449 282 V N 2.975 122.975 119.914 0.142 0.000 2.443 282 V HA 0.438 4.556 4.120 -0.002 0.000 0.293 282 V C -0.739 175.439 176.094 0.139 0.000 1.021 282 V CA -0.542 61.772 62.300 0.024 0.000 0.848 282 V CB 1.654 33.230 31.823 -0.413 0.000 0.998 282 V HN 0.761 nan 8.190 nan 0.000 0.424 283 M N 5.278 124.928 119.600 0.083 0.000 2.253 283 M HA 0.543 5.021 4.480 -0.002 0.000 0.314 283 M C 0.196 176.495 176.300 -0.001 0.000 1.019 283 M CA -0.273 54.929 55.300 -0.162 0.000 0.932 283 M CB 1.969 33.929 32.600 -1.067 0.000 1.606 283 M HN 0.824 nan 8.290 nan 0.000 0.430 284 T N 1.094 115.680 114.554 0.052 0.000 2.868 284 T HA 0.276 4.624 4.350 -0.002 0.000 0.292 284 T C 0.731 175.530 174.700 0.165 0.000 1.028 284 T CA -0.436 61.740 62.100 0.127 0.000 1.059 284 T CB 0.498 69.430 68.868 0.107 0.000 0.991 284 T HN 0.551 nan 8.240 nan 0.000 0.531 285 F N 0.964 120.855 119.950 -0.098 0.000 2.307 285 F HA -0.049 4.477 4.527 -0.002 0.000 0.301 285 F C 2.813 178.620 175.800 0.012 0.000 1.076 285 F CA 1.027 58.996 58.000 -0.052 0.000 1.383 285 F CB -0.964 37.979 39.000 -0.094 0.000 1.055 285 F HN 0.584 nan 8.300 nan 0.000 0.526 286 S N -0.724 115.081 115.700 0.175 0.000 2.395 286 S HA -0.124 4.344 4.470 -0.002 0.000 0.225 286 S C 1.813 176.453 174.600 0.066 0.000 1.027 286 S CA 0.967 59.229 58.200 0.102 0.000 0.965 286 S CB -0.214 63.030 63.200 0.073 0.000 0.812 286 S HN 0.433 nan 8.310 nan 0.000 0.482 287 E N 1.496 121.728 120.200 0.053 0.000 2.208 287 E HA 0.089 4.437 4.350 -0.002 0.000 0.193 287 E C 2.084 178.659 176.600 -0.042 0.000 0.988 287 E CA 0.719 57.142 56.400 0.039 0.000 0.828 287 E CB -0.169 29.582 29.700 0.086 0.000 0.763 287 E HN 0.492 nan 8.360 nan 0.000 0.478 288 A N 0.806 123.558 122.820 -0.114 0.000 2.119 288 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 288 A C 1.906 179.437 177.584 -0.089 0.000 1.153 288 A CA 1.139 53.033 52.037 -0.238 0.000 0.692 288 A CB -0.149 18.736 19.000 -0.192 0.000 0.799 288 A HN 0.082 nan 8.150 nan 0.000 0.458 289 E N 0.086 120.286 120.200 0.001 0.000 2.051 289 E HA -0.076 4.273 4.350 -0.002 0.000 0.189 289 E C 1.422 178.043 176.600 0.034 0.000 0.979 289 E CA 1.391 57.810 56.400 0.031 0.000 0.803 289 E CB -0.180 29.550 29.700 0.050 0.000 0.761 289 E HN 0.755 nan 8.360 nan 0.000 0.451 290 I N -1.367 119.228 120.570 0.041 0.000 3.810 290 I HA 0.243 4.412 4.170 -0.002 0.000 0.322 290 I C 0.032 176.170 176.117 0.035 0.000 1.288 290 I CA -0.370 60.945 61.300 0.025 0.000 1.143 290 I CB -0.226 37.783 38.000 0.016 0.000 1.012 290 I HN -0.140 nan 8.210 nan 0.000 0.423 291 F N 4.177 124.054 119.950 -0.123 0.000 2.538 291 F HA 0.319 4.845 4.527 -0.003 0.000 0.371 291 F C -1.373 174.315 175.800 -0.187 0.000 1.087 291 F CA -2.407 55.499 58.000 -0.157 0.000 1.250 291 F CB 0.463 39.321 39.000 -0.236 0.000 1.110 291 F HN -0.025 nan 8.300 nan 0.000 0.570 292 P HA -0.096 nan 4.420 nan 0.000 0.229 292 P C -0.866 175.810 177.300 -1.040 0.000 1.150 292 P CA 1.465 64.008 63.100 -0.929 0.000 0.765 292 P CB -0.076 30.921 31.700 -1.173 0.000 0.783 293 F N -2.556 117.080 119.950 -0.524 0.000 2.675 293 F HA 0.336 4.861 4.527 -0.002 0.000 0.324 293 F C 0.543 176.431 175.800 0.147 0.000 1.106 293 F CA -1.785 56.128 58.000 -0.145 0.000 0.970 293 F CB -0.020 38.922 39.000 -0.097 0.000 1.385 293 F HN -0.438 nan 8.300 nan 0.000 0.489 294 N N 2.529 121.435 118.700 0.344 0.000 2.452 294 N HA 0.159 4.897 4.740 -0.002 0.000 0.266 294 N C -2.058 173.544 175.510 0.153 0.000 1.175 294 N CA -1.512 51.653 53.050 0.192 0.000 0.945 294 N CB 1.198 39.772 38.487 0.146 0.000 1.063 294 N HN 0.141 nan 8.380 nan 0.000 0.472 295 P HA 0.038 nan 4.420 nan 0.000 0.233 295 P C -0.071 176.851 177.300 -0.631 0.000 1.167 295 P CA 0.933 63.673 63.100 -0.601 0.000 0.770 295 P CB 0.000 31.033 31.700 -1.111 0.000 0.837 296 F N -1.340 118.586 119.950 -0.041 0.000 2.668 296 F HA 0.242 4.767 4.527 -0.003 0.000 0.301 296 F C 0.620 176.404 175.800 -0.026 0.000 1.106 296 F CA -1.147 56.799 58.000 -0.091 0.000 1.289 296 F CB -0.353 38.565 39.000 -0.136 0.000 1.006 296 F HN -0.194 nan 8.300 nan 0.000 0.535 297 D N 1.525 121.987 120.400 0.103 0.000 2.365 297 D HA 0.046 4.684 4.640 -0.002 0.000 0.237 297 D C 1.283 177.603 176.300 0.033 0.000 1.190 297 D CA 0.012 54.065 54.000 0.088 0.000 0.867 297 D CB 0.950 41.805 40.800 0.092 0.000 1.050 297 D HN 0.118 nan 8.370 nan 0.000 0.491 298 L N 4.059 125.296 121.223 0.023 0.000 2.349 298 L HA -0.112 4.226 4.340 -0.002 0.000 0.220 298 L C 2.025 178.844 176.870 -0.084 0.000 1.130 298 L CA 1.849 56.653 54.840 -0.059 0.000 0.791 298 L CB -0.708 41.335 42.059 -0.027 0.000 0.918 298 L HN 0.609 nan 8.230 nan 0.000 0.444 299 T N -3.894 110.636 114.554 -0.040 0.000 3.188 299 T HA 0.136 4.485 4.350 -0.002 0.000 0.250 299 T C 0.681 175.390 174.700 0.015 0.000 1.077 299 T CA -0.317 61.746 62.100 -0.061 0.000 0.967 299 T CB -0.107 68.737 68.868 -0.039 0.000 1.006 299 T HN 0.014 nan 8.240 nan 0.000 0.552 300 K N 1.184 121.575 120.400 -0.015 0.000 2.352 300 K HA 0.736 5.054 4.320 -0.002 0.000 0.240 300 K C -0.564 176.075 176.600 0.067 0.000 1.017 300 K CA -0.815 55.490 56.287 0.030 0.000 0.851 300 K CB 2.376 34.883 32.500 0.011 0.000 1.261 300 K HN 0.177 nan 8.250 nan 0.000 0.451 301 V N -2.500 117.533 119.914 0.198 0.000 3.040 301 V HA 0.615 4.733 4.120 -0.002 0.000 0.312 301 V C -1.602 174.813 176.094 0.537 0.000 1.115 301 V CA -1.016 61.417 62.300 0.221 0.000 0.998 301 V CB 1.982 33.907 31.823 0.169 0.000 1.042 301 V HN 0.597 nan 8.190 nan 0.000 0.433 302 W N 2.187 123.595 121.300 0.179 0.000 2.357 302 W HA 0.584 5.243 4.660 -0.002 0.000 0.317 302 W C -2.471 174.289 176.519 0.401 0.000 1.101 302 W CA -2.673 54.796 57.345 0.206 0.000 1.380 302 W CB -0.125 29.268 29.460 -0.112 0.000 1.266 302 W HN 0.412 nan 8.180 nan 0.000 0.419 303 P HA -0.111 nan 4.420 nan 0.000 0.260 303 P C 1.308 178.917 177.300 0.515 0.000 1.172 303 P CA 0.823 64.221 63.100 0.496 0.000 0.760 303 P CB 0.396 32.327 31.700 0.385 0.000 0.773 304 H N 2.760 121.967 119.070 0.227 0.000 2.357 304 H HA -0.201 4.353 4.556 -0.003 0.000 0.296 304 H C 2.158 177.550 175.328 0.108 0.000 1.108 304 H CA 1.594 57.730 56.048 0.146 0.000 1.273 304 H CB -0.407 29.416 29.762 0.101 0.000 1.367 304 H HN 0.606 nan 8.280 nan 0.000 0.498 305 G N 1.033 109.963 108.800 0.218 0.000 2.529 305 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.219 305 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.219 305 G C 1.110 176.015 174.900 0.007 0.000 1.177 305 G CA 1.534 46.694 45.100 0.100 0.000 0.773 305 G HN 0.471 nan 8.290 nan 0.000 0.573 306 D N -1.238 119.132 120.400 -0.050 0.000 2.366 306 D HA 0.089 4.728 4.640 -0.002 0.000 0.205 306 D C -0.158 175.701 176.300 -0.735 0.000 1.022 306 D CA 0.302 54.067 54.000 -0.391 0.000 0.868 306 D CB 0.244 40.725 40.800 -0.532 0.000 0.953 306 D HN 0.462 nan 8.370 nan 0.000 0.514 307 Y N 0.310 120.677 120.300 0.113 0.000 2.584 307 Y HA 0.329 4.878 4.550 -0.002 0.000 0.358 307 Y C -2.490 173.455 175.900 0.075 0.000 1.028 307 Y CA -2.505 55.661 58.100 0.110 0.000 1.148 307 Y CB 1.010 39.594 38.460 0.207 0.000 1.126 307 Y HN -0.232 nan 8.280 nan 0.000 0.658 308 P HA -0.053 nan 4.420 nan 0.000 0.267 308 P C -0.246 177.030 177.300 -0.040 0.000 1.201 308 P CA 0.112 63.211 63.100 -0.002 0.000 0.775 308 P CB 0.808 32.514 31.700 0.010 0.000 0.854 309 L N 3.088 124.214 121.223 -0.162 0.000 2.417 309 L HA 0.330 4.669 4.340 -0.002 0.000 0.268 309 L C 0.557 177.469 176.870 0.070 0.000 1.158 309 L CA 0.221 54.984 54.840 -0.128 0.000 0.819 309 L CB -0.371 41.468 42.059 -0.367 0.000 1.112 309 L HN 0.336 nan 8.230 nan 0.000 0.458 310 I N 4.219 124.883 120.570 0.156 0.000 2.466 310 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 310 I C -2.183 173.982 176.117 0.080 0.000 1.026 310 I CA -1.987 59.392 61.300 0.133 0.000 1.078 310 I CB 2.382 40.434 38.000 0.087 0.000 1.249 310 I HN 0.341 nan 8.210 nan 0.000 0.429 311 P HA 0.031 nan 4.420 nan 0.000 0.265 311 P C 0.109 177.191 177.300 -0.364 0.000 1.193 311 P CA 0.124 62.872 63.100 -0.586 0.000 0.765 311 P CB 1.902 32.935 31.700 -1.112 0.000 0.823 312 V N 2.011 121.843 119.914 -0.136 0.000 3.134 312 V HA 0.492 4.611 4.120 -0.002 0.000 0.222 312 V C 1.042 177.294 176.094 0.264 0.000 1.247 312 V CA 1.328 63.704 62.300 0.125 0.000 1.281 312 V CB -0.008 31.929 31.823 0.189 0.000 1.169 312 V HN 0.843 nan 8.190 nan 0.000 0.512 313 G N -0.456 108.512 108.800 0.280 0.000 2.554 313 G HA2 0.463 4.422 3.960 -0.002 0.000 0.306 313 G HA3 0.463 4.422 3.960 -0.002 0.000 0.306 313 G C -1.888 173.128 174.900 0.194 0.000 1.320 313 G CA -0.650 44.553 45.100 0.170 0.000 0.800 313 G HN 0.044 nan 8.290 nan 0.000 0.481 314 K N -0.167 120.275 120.400 0.070 0.000 2.156 314 K HA 0.595 4.914 4.320 -0.002 0.000 0.254 314 K C -0.905 175.828 176.600 0.222 0.000 0.950 314 K CA -0.667 55.714 56.287 0.157 0.000 0.849 314 K CB 2.372 34.933 32.500 0.102 0.000 1.100 314 K HN 0.228 nan 8.250 nan 0.000 0.434 315 L N 3.211 124.597 121.223 0.272 0.000 2.294 315 L HA 0.358 4.697 4.340 -0.002 0.000 0.283 315 L C -0.833 176.117 176.870 0.134 0.000 1.015 315 L CA -0.946 54.022 54.840 0.213 0.000 0.831 315 L CB 1.481 43.670 42.059 0.218 0.000 1.217 315 L HN 0.245 nan 8.230 nan 0.000 0.420 316 V N 5.168 124.958 119.914 -0.207 0.000 2.513 316 V HA 0.456 4.574 4.120 -0.002 0.000 0.299 316 V C -0.049 175.892 176.094 -0.255 0.000 1.035 316 V CA -0.517 61.605 62.300 -0.296 0.000 0.889 316 V CB 2.324 33.710 31.823 -0.728 0.000 0.988 316 V HN 0.518 nan 8.190 nan 0.000 0.440 317 L N 5.169 126.377 121.223 -0.025 0.000 2.318 317 L HA 0.520 4.859 4.340 -0.002 0.000 0.277 317 L C -0.116 176.731 176.870 -0.038 0.000 1.008 317 L CA -0.357 54.489 54.840 0.010 0.000 0.846 317 L CB 1.499 43.657 42.059 0.164 0.000 1.220 317 L HN 0.876 nan 8.230 nan 0.000 0.423 318 N N 2.996 121.579 118.700 -0.195 0.000 2.433 318 N HA 0.171 4.910 4.740 -0.002 0.000 0.270 318 N C -0.309 175.094 175.510 -0.179 0.000 1.354 318 N CA -0.589 52.160 53.050 -0.500 0.000 0.889 318 N CB 0.678 38.485 38.487 -1.134 0.000 1.285 318 N HN 0.537 nan 8.380 nan 0.000 0.503 319 R N 0.191 120.688 120.500 -0.005 0.000 2.523 319 R HA 0.296 4.634 4.340 -0.002 0.000 0.278 319 R C -1.608 174.755 176.300 0.105 0.000 1.150 319 R CA -0.433 55.688 56.100 0.036 0.000 0.987 319 R CB 0.962 31.284 30.300 0.036 0.000 1.232 319 R HN 0.143 nan 8.270 nan 0.000 0.424 320 N N 3.999 122.700 118.700 0.002 0.000 2.445 320 N HA 0.341 5.080 4.740 -0.002 0.000 0.264 320 N C -2.354 173.256 175.510 0.167 0.000 1.227 320 N CA -1.412 51.642 53.050 0.006 0.000 0.963 320 N CB 0.839 39.079 38.487 -0.413 0.000 1.188 320 N HN 0.393 nan 8.380 nan 0.000 0.491 321 P HA 0.029 nan 4.420 nan 0.000 0.275 321 P C 0.343 177.785 177.300 0.235 0.000 1.227 321 P CA -0.153 63.130 63.100 0.304 0.000 0.781 321 P CB 1.286 33.218 31.700 0.387 0.000 0.906 322 V N 1.921 121.910 119.914 0.125 0.000 2.407 322 V HA -0.053 4.066 4.120 -0.002 0.000 0.245 322 V C 1.324 177.534 176.094 0.195 0.000 1.041 322 V CA 1.524 63.915 62.300 0.152 0.000 1.040 322 V CB -0.720 31.149 31.823 0.077 0.000 0.671 322 V HN 0.714 nan 8.190 nan 0.000 0.455 323 N N -1.117 117.688 118.700 0.174 0.000 2.531 323 N HA 0.096 4.835 4.740 -0.002 0.000 0.268 323 N C 0.422 176.091 175.510 0.264 0.000 1.023 323 N CA -0.400 52.776 53.050 0.210 0.000 0.896 323 N CB 1.494 40.083 38.487 0.171 0.000 1.233 323 N HN 0.292 nan 8.380 nan 0.000 0.512 324 Y N 4.847 125.266 120.300 0.200 0.000 2.069 324 Y HA -0.321 4.227 4.550 -0.002 0.000 0.278 324 Y C 1.651 177.671 175.900 0.200 0.000 1.175 324 Y CA 2.026 60.249 58.100 0.205 0.000 1.134 324 Y CB -0.240 38.333 38.460 0.189 0.000 0.965 324 Y HN 0.616 nan 8.280 nan 0.000 0.498 325 F N 0.525 120.660 119.950 0.308 0.000 2.025 325 F HA -0.294 4.231 4.527 -0.002 0.000 0.297 325 F C 2.467 178.300 175.800 0.055 0.000 1.132 325 F CA 2.237 60.349 58.000 0.186 0.000 1.191 325 F CB -1.177 37.924 39.000 0.169 0.000 0.963 325 F HN 0.119 nan 8.300 nan 0.000 0.481 326 A N -0.387 122.551 122.820 0.197 0.000 1.948 326 A HA -0.240 4.078 4.320 -0.002 0.000 0.220 326 A C 1.972 179.527 177.584 -0.047 0.000 1.177 326 A CA 2.233 54.302 52.037 0.053 0.000 0.636 326 A CB -0.813 18.271 19.000 0.139 0.000 0.815 326 A HN 0.663 nan 8.150 nan 0.000 0.449 327 E N -1.644 118.555 120.200 -0.001 0.000 2.431 327 E HA 0.164 4.512 4.350 -0.002 0.000 0.200 327 E C 1.307 177.922 176.600 0.025 0.000 0.995 327 E CA 0.522 56.975 56.400 0.088 0.000 0.915 327 E CB 0.576 30.399 29.700 0.204 0.000 0.930 327 E HN 0.413 nan 8.360 nan 0.000 0.496 328 V N -0.006 119.765 119.914 -0.239 0.000 2.948 328 V HA -0.024 4.094 4.120 -0.002 0.000 0.234 328 V C 1.947 177.787 176.094 -0.423 0.000 1.205 328 V CA 0.577 62.619 62.300 -0.430 0.000 1.234 328 V CB 0.144 31.453 31.823 -0.858 0.000 1.020 328 V HN -0.010 nan 8.190 nan 0.000 0.491 329 E N 1.245 121.149 120.200 -0.494 0.000 2.031 329 E HA -0.227 4.121 4.350 -0.002 0.000 0.193 329 E C 2.194 178.594 176.600 -0.334 0.000 0.994 329 E CA 1.811 58.028 56.400 -0.306 0.000 0.800 329 E CB -0.290 29.268 29.700 -0.237 0.000 0.752 329 E HN 0.586 nan 8.360 nan 0.000 0.447 330 Q N -0.405 119.112 119.800 -0.472 0.000 2.364 330 Q HA -0.069 4.270 4.340 -0.002 0.000 0.207 330 Q C 0.171 176.027 176.000 -0.241 0.000 0.970 330 Q CA -0.181 55.404 55.803 -0.362 0.000 0.888 330 Q CB -0.144 28.376 28.738 -0.362 0.000 0.951 330 Q HN 0.189 nan 8.270 nan 0.000 0.469 331 L N 0.855 121.943 121.223 -0.225 0.000 2.573 331 L HA -0.041 4.297 4.340 -0.002 0.000 0.290 331 L C -0.423 176.299 176.870 -0.246 0.000 1.247 331 L CA 0.643 55.339 54.840 -0.239 0.000 0.876 331 L CB 0.295 42.221 42.059 -0.221 0.000 1.123 331 L HN 0.034 nan 8.230 nan 0.000 0.505 332 A N 5.224 127.814 122.820 -0.384 0.000 2.402 332 A HA 0.669 4.988 4.320 -0.002 0.000 0.291 332 A C -1.340 176.088 177.584 -0.259 0.000 1.051 332 A CA -0.507 51.264 52.037 -0.444 0.000 0.716 332 A CB 0.493 18.932 19.000 -0.935 0.000 1.223 332 A HN 0.433 nan 8.150 nan 0.000 0.425 333 F N 1.397 121.409 119.950 0.104 0.000 2.436 333 F HA 0.544 5.070 4.527 -0.003 0.000 0.340 333 F C -0.276 175.657 175.800 0.221 0.000 1.113 333 F CA -0.642 57.400 58.000 0.070 0.000 1.022 333 F CB 2.063 41.011 39.000 -0.087 0.000 1.128 333 F HN 0.406 nan 8.300 nan 0.000 0.466 334 D N 4.617 125.157 120.400 0.234 0.000 2.471 334 D HA 0.269 4.907 4.640 -0.002 0.000 0.245 334 D C -2.027 174.256 176.300 -0.029 0.000 1.116 334 D CA -1.685 52.393 54.000 0.130 0.000 0.853 334 D CB 2.084 43.008 40.800 0.207 0.000 1.123 334 D HN 0.138 nan 8.370 nan 0.000 0.540 335 P HA -0.124 nan 4.420 nan 0.000 0.219 335 P C 1.084 178.377 177.300 -0.012 0.000 1.146 335 P CA 0.949 63.964 63.100 -0.142 0.000 0.808 335 P CB 0.295 31.841 31.700 -0.257 0.000 0.779 336 S N -1.497 114.206 115.700 0.005 0.000 2.469 336 S HA -0.119 4.349 4.470 -0.002 0.000 0.238 336 S C 0.888 175.522 174.600 0.057 0.000 0.998 336 S CA 0.560 58.788 58.200 0.046 0.000 0.957 336 S CB -1.220 62.017 63.200 0.062 0.000 0.764 336 S HN 0.322 nan 8.310 nan 0.000 0.514 337 N N 1.708 120.442 118.700 0.055 0.000 2.739 337 N HA 0.298 5.037 4.740 -0.002 0.000 0.266 337 N C -1.044 174.536 175.510 0.117 0.000 1.168 337 N CA 0.049 53.134 53.050 0.058 0.000 1.055 337 N CB 0.025 38.529 38.487 0.029 0.000 1.393 337 N HN 0.316 nan 8.380 nan 0.000 0.514 338 M N 2.711 122.353 119.600 0.069 0.000 2.259 338 M HA 0.438 4.917 4.480 -0.002 0.000 0.304 338 M C -2.411 173.840 176.300 -0.081 0.000 1.019 338 M CA -1.777 53.525 55.300 0.003 0.000 0.922 338 M CB 2.218 34.807 32.600 -0.019 0.000 1.600 338 M HN 0.182 nan 8.290 nan 0.000 0.433 339 P HA 0.496 nan 4.420 nan 0.000 0.281 339 P C -2.817 174.383 177.300 -0.166 0.000 1.281 339 P CA -1.804 61.205 63.100 -0.151 0.000 0.811 339 P CB -0.578 31.021 31.700 -0.170 0.000 1.154 340 P HA 0.051 nan 4.420 nan 0.000 0.259 340 P C 0.953 178.195 177.300 -0.097 0.000 1.163 340 P CA 1.714 64.769 63.100 -0.076 0.000 0.760 340 P CB -0.471 31.198 31.700 -0.052 0.000 0.762 341 G N 2.515 111.280 108.800 -0.058 0.000 2.218 341 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 341 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 341 G C -0.047 174.826 174.900 -0.045 0.000 0.994 341 G CA -0.351 44.726 45.100 -0.038 0.000 0.637 341 G HN 0.500 nan 8.290 nan 0.000 0.505 342 I N 1.034 121.540 120.570 -0.108 0.000 2.512 342 I HA 0.581 4.750 4.170 -0.002 0.000 0.287 342 I C -0.374 175.727 176.117 -0.027 0.000 1.069 342 I CA -0.629 60.601 61.300 -0.117 0.000 1.056 342 I CB 2.023 39.783 38.000 -0.400 0.000 1.229 342 I HN 0.121 nan 8.210 nan 0.000 0.429 343 E N 6.601 126.869 120.200 0.113 0.000 2.445 343 E HA 0.555 4.904 4.350 -0.002 0.000 0.273 343 E C -2.691 174.095 176.600 0.310 0.000 0.961 343 E CA -1.838 54.668 56.400 0.177 0.000 0.807 343 E CB 2.588 32.397 29.700 0.181 0.000 1.362 343 E HN 0.240 nan 8.360 nan 0.000 0.453 344 P HA 0.104 nan 4.420 nan 0.000 0.281 344 P C -0.823 176.578 177.300 0.169 0.000 1.264 344 P CA -0.438 62.814 63.100 0.253 0.000 0.824 344 P CB 1.170 32.947 31.700 0.128 0.000 1.092 345 S N 0.065 115.770 115.700 0.009 0.000 2.758 345 S HA 0.562 5.030 4.470 -0.002 0.000 0.292 345 S C -2.014 172.335 174.600 -0.419 0.000 1.131 345 S CA -1.442 56.649 58.200 -0.181 0.000 0.997 345 S CB 0.442 63.515 63.200 -0.212 0.000 1.111 345 S HN 0.220 nan 8.310 nan 0.000 0.552 346 P HA 0.145 nan 4.420 nan 0.000 0.245 346 P C -0.224 176.811 177.300 -0.443 0.000 1.212 346 P CA 0.038 62.723 63.100 -0.692 0.000 0.774 346 P CB -0.382 30.830 31.700 -0.815 0.000 0.999 347 D N 1.382 121.580 120.400 -0.337 0.000 3.061 347 D HA -0.158 4.480 4.640 -0.002 0.000 0.226 347 D C 1.119 177.377 176.300 -0.071 0.000 1.168 347 D CA 0.644 54.620 54.000 -0.040 0.000 0.822 347 D CB 0.594 41.385 40.800 -0.014 0.000 1.152 347 D HN 0.084 nan 8.370 nan 0.000 0.555 348 K N 3.572 123.969 120.400 -0.005 0.000 2.074 348 K HA -0.191 4.127 4.320 -0.002 0.000 0.209 348 K C 2.047 178.649 176.600 0.004 0.000 1.048 348 K CA 1.096 57.382 56.287 -0.003 0.000 0.926 348 K CB -0.002 32.527 32.500 0.048 0.000 0.713 348 K HN 0.544 nan 8.250 nan 0.000 0.444 349 M N 0.320 119.950 119.600 0.050 0.000 2.077 349 M HA -0.135 4.343 4.480 -0.002 0.000 0.261 349 M C 2.344 178.583 176.300 -0.102 0.000 1.070 349 M CA 1.084 56.424 55.300 0.066 0.000 1.125 349 M CB -0.979 31.755 32.600 0.224 0.000 1.339 349 M HN 0.141 nan 8.290 nan 0.000 0.409 350 L N 1.294 122.325 121.223 -0.320 0.000 2.043 350 L HA -0.235 4.103 4.340 -0.002 0.000 0.212 350 L C 2.469 179.171 176.870 -0.279 0.000 1.075 350 L CA 1.943 56.394 54.840 -0.649 0.000 0.752 350 L CB -0.949 40.700 42.059 -0.684 0.000 0.891 350 L HN 0.337 nan 8.230 nan 0.000 0.432 351 Q N -0.290 119.405 119.800 -0.176 0.000 2.112 351 Q HA -0.170 4.168 4.340 -0.002 0.000 0.206 351 Q C 2.127 178.103 176.000 -0.040 0.000 0.987 351 Q CA 1.794 57.536 55.803 -0.102 0.000 0.858 351 Q CB -0.861 27.814 28.738 -0.104 0.000 0.905 351 Q HN 0.707 nan 8.270 nan 0.000 0.420 352 G N 0.676 109.457 108.800 -0.031 0.000 2.443 352 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.219 352 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.219 352 G C 1.507 176.441 174.900 0.057 0.000 1.131 352 G CA 0.247 45.367 45.100 0.033 0.000 0.775 352 G HN 0.269 nan 8.290 nan 0.000 0.547 353 R N -0.179 120.307 120.500 -0.022 0.000 2.115 353 R HA 0.158 4.497 4.340 -0.002 0.000 0.226 353 R C 2.437 178.767 176.300 0.050 0.000 1.100 353 R CA 0.375 56.492 56.100 0.029 0.000 0.980 353 R CB -0.412 29.826 30.300 -0.103 0.000 0.875 353 R HN 0.316 nan 8.270 nan 0.000 0.445 354 L N 0.031 121.266 121.223 0.020 0.000 2.129 354 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 354 L C 2.218 179.162 176.870 0.124 0.000 1.087 354 L CA 1.243 56.113 54.840 0.051 0.000 0.757 354 L CB -0.366 41.721 42.059 0.046 0.000 0.896 354 L HN 0.176 nan 8.230 nan 0.000 0.434 355 F N 0.339 120.293 119.950 0.006 0.000 2.164 355 F HA 0.105 4.631 4.527 -0.002 0.000 0.287 355 F C 2.454 178.257 175.800 0.005 0.000 1.086 355 F CA 0.807 58.811 58.000 0.007 0.000 1.249 355 F CB -0.594 38.400 39.000 -0.011 0.000 1.059 355 F HN -0.091 nan 8.300 nan 0.000 0.490 356 A N 0.139 122.654 122.820 -0.508 0.000 1.892 356 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 356 A C 2.102 179.362 177.584 -0.541 0.000 1.188 356 A CA 2.127 53.759 52.037 -0.675 0.000 0.631 356 A CB -1.704 17.091 19.000 -0.341 0.000 0.822 356 A HN 0.589 nan 8.150 nan 0.000 0.447 357 Y N 0.033 120.077 120.300 -0.427 0.000 2.070 357 Y HA -0.112 4.436 4.550 -0.002 0.000 0.280 357 Y C 0.016 175.475 175.900 -0.735 0.000 1.148 357 Y CA 2.112 59.895 58.100 -0.529 0.000 1.125 357 Y CB -1.827 36.438 38.460 -0.325 0.000 0.975 357 Y HN 0.281 nan 8.280 nan 0.000 0.492 358 P HA -0.152 nan 4.420 nan 0.000 0.215 358 P C 1.105 178.275 177.300 -0.217 0.000 1.153 358 P CA 2.151 65.216 63.100 -0.058 0.000 0.853 358 P CB -0.022 31.746 31.700 0.114 0.000 0.788 359 D N -1.293 118.894 120.400 -0.355 0.000 2.108 359 D HA -0.190 4.448 4.640 -0.002 0.000 0.190 359 D C 2.020 178.144 176.300 -0.293 0.000 0.995 359 D CA 1.956 55.732 54.000 -0.373 0.000 0.834 359 D CB -1.047 39.263 40.800 -0.816 0.000 0.967 359 D HN -0.021 nan 8.370 nan 0.000 0.446 360 T N -1.787 112.535 114.554 -0.387 0.000 2.897 360 T HA -0.167 4.182 4.350 -0.002 0.000 0.271 360 T C 1.585 176.192 174.700 -0.155 0.000 1.084 360 T CA 1.547 63.496 62.100 -0.253 0.000 1.123 360 T CB -0.450 68.232 68.868 -0.311 0.000 0.865 360 T HN 0.357 nan 8.240 nan 0.000 0.496 361 H N -0.306 118.554 119.070 -0.350 0.000 2.395 361 H HA 0.108 4.663 4.556 -0.003 0.000 0.299 361 H C 2.623 177.618 175.328 -0.556 0.000 1.070 361 H CA 0.816 56.480 56.048 -0.641 0.000 1.356 361 H CB 0.138 29.092 29.762 -1.346 0.000 1.401 361 H HN 0.219 nan 8.280 nan 0.000 0.524 362 R N -0.507 119.872 120.500 -0.202 0.000 2.241 362 R HA -0.150 4.189 4.340 -0.002 0.000 0.224 362 R C 1.857 178.187 176.300 0.050 0.000 1.101 362 R CA 1.504 57.615 56.100 0.018 0.000 0.995 362 R CB -0.056 30.299 30.300 0.091 0.000 0.870 362 R HN 0.515 nan 8.270 nan 0.000 0.463 363 H N -0.386 118.643 119.070 -0.068 0.000 2.393 363 H HA 0.140 4.694 4.556 -0.002 0.000 0.307 363 H C 2.110 177.417 175.328 -0.036 0.000 1.038 363 H CA 0.821 56.845 56.048 -0.041 0.000 1.351 363 H CB 0.119 29.852 29.762 -0.049 0.000 1.464 363 H HN -0.080 nan 8.280 nan 0.000 0.575 364 R N 0.184 120.582 120.500 -0.169 0.000 2.080 364 R HA -0.086 4.253 4.340 -0.002 0.000 0.236 364 R C 1.691 177.893 176.300 -0.163 0.000 1.137 364 R CA 2.306 58.287 56.100 -0.198 0.000 0.943 364 R CB -0.176 30.114 30.300 -0.017 0.000 0.846 364 R HN 0.458 nan 8.270 nan 0.000 0.431 365 L N -1.730 119.422 121.223 -0.118 0.000 2.262 365 L HA 0.375 4.714 4.340 -0.002 0.000 0.197 365 L C 0.970 177.831 176.870 -0.016 0.000 1.073 365 L CA 0.323 55.123 54.840 -0.067 0.000 0.800 365 L CB 0.150 42.172 42.059 -0.062 0.000 0.987 365 L HN 0.511 nan 8.230 nan 0.000 0.470 366 G N -1.549 107.261 108.800 0.016 0.000 2.333 366 G HA2 0.027 3.985 3.960 -0.002 0.000 0.330 366 G HA3 0.027 3.985 3.960 -0.002 0.000 0.330 366 G C -2.686 172.314 174.900 0.166 0.000 1.465 366 G CA -0.718 44.421 45.100 0.065 0.000 0.996 366 G HN -0.258 nan 8.290 nan 0.000 0.655 367 P HA -0.107 nan 4.420 nan 0.000 0.216 367 P C 1.042 178.453 177.300 0.185 0.000 1.154 367 P CA 1.291 64.490 63.100 0.165 0.000 0.865 367 P CB 0.139 31.898 31.700 0.099 0.000 0.789 368 N N -1.113 117.659 118.700 0.120 0.000 2.378 368 N HA 0.029 4.768 4.740 -0.002 0.000 0.243 368 N C 0.909 176.422 175.510 0.006 0.000 1.137 368 N CA -0.130 52.940 53.050 0.033 0.000 0.862 368 N CB -0.392 38.101 38.487 0.010 0.000 1.116 368 N HN 0.397 nan 8.380 nan 0.000 0.499 369 Y N -1.088 119.202 120.300 -0.016 0.000 2.556 369 Y HA 0.015 4.564 4.550 -0.002 0.000 0.290 369 Y C 1.508 177.371 175.900 -0.062 0.000 1.149 369 Y CA 0.575 58.645 58.100 -0.050 0.000 1.329 369 Y CB -0.367 38.050 38.460 -0.071 0.000 0.975 369 Y HN 0.025 nan 8.280 nan 0.000 0.561 370 L N 0.353 121.177 121.223 -0.666 0.000 2.552 370 L HA -0.038 4.301 4.340 -0.002 0.000 0.227 370 L C 1.803 178.547 176.870 -0.210 0.000 1.146 370 L CA 0.733 55.269 54.840 -0.507 0.000 0.858 370 L CB -0.256 41.488 42.059 -0.524 0.000 0.969 370 L HN 0.378 nan 8.230 nan 0.000 0.451 371 Q N -0.417 119.298 119.800 -0.142 0.000 2.384 371 Q HA 0.178 4.516 4.340 -0.002 0.000 0.207 371 Q C 0.520 176.497 176.000 -0.039 0.000 0.904 371 Q CA -0.116 55.645 55.803 -0.070 0.000 0.933 371 Q CB 0.709 29.416 28.738 -0.052 0.000 1.077 371 Q HN 0.425 nan 8.270 nan 0.000 0.522 372 I N 2.813 123.362 120.570 -0.036 0.000 2.752 372 I HA -0.097 4.072 4.170 -0.002 0.000 0.289 372 I C -1.526 174.580 176.117 -0.019 0.000 1.197 372 I CA -1.241 60.047 61.300 -0.020 0.000 1.432 372 I CB 0.564 38.551 38.000 -0.020 0.000 1.359 372 I HN -0.033 nan 8.210 nan 0.000 0.571 373 P HA -0.259 nan 4.420 nan 0.000 0.218 373 P C 1.711 179.011 177.300 -0.001 0.000 1.165 373 P CA 1.217 64.294 63.100 -0.037 0.000 0.922 373 P CB 0.122 31.780 31.700 -0.071 0.000 0.794 374 V N -0.528 119.392 119.914 0.010 0.000 2.568 374 V HA -0.201 3.917 4.120 -0.002 0.000 0.253 374 V C 1.691 177.870 176.094 0.142 0.000 1.072 374 V CA 1.978 64.337 62.300 0.098 0.000 1.084 374 V CB -0.960 30.919 31.823 0.093 0.000 0.676 374 V HN 0.152 nan 8.190 nan 0.000 0.469 375 N N -1.319 117.408 118.700 0.044 0.000 2.356 375 N HA 0.036 4.775 4.740 -0.002 0.000 0.178 375 N C 0.782 176.312 175.510 0.034 0.000 1.075 375 N CA 0.591 53.635 53.050 -0.010 0.000 0.889 375 N CB -0.116 38.326 38.487 -0.074 0.000 0.999 375 N HN 0.509 nan 8.380 nan 0.000 0.464 376 C N 4.442 123.790 119.300 0.081 0.000 2.653 376 C HA 0.161 4.619 4.460 -0.002 0.000 0.421 376 C C -1.842 173.258 174.990 0.184 0.000 1.334 376 C CA -1.107 57.959 59.018 0.081 0.000 1.885 376 C CB 0.180 27.963 27.740 0.071 0.000 2.645 376 C HN 0.229 nan 8.230 nan 0.000 0.601 377 P HA 0.126 nan 4.420 nan 0.000 0.219 377 P C -0.026 177.265 177.300 -0.015 0.000 1.832 377 P CA -0.019 63.103 63.100 0.036 0.000 1.014 377 P CB -0.650 31.033 31.700 -0.029 0.000 1.939 378 Y N 0.678 121.007 120.300 0.049 0.000 2.483 378 Y HA -0.003 4.546 4.550 -0.002 0.000 0.291 378 Y C 1.614 177.507 175.900 -0.011 0.000 1.143 378 Y CA 0.519 58.606 58.100 -0.021 0.000 1.289 378 Y CB -0.721 37.685 38.460 -0.090 0.000 0.983 378 Y HN -0.041 nan 8.280 nan 0.000 0.556 379 R N 0.982 121.177 120.500 -0.508 0.000 2.317 379 R HA 0.452 4.791 4.340 -0.002 0.000 0.208 379 R C 0.027 176.255 176.300 -0.120 0.000 0.914 379 R CA 0.579 56.503 56.100 -0.293 0.000 1.060 379 R CB 0.171 30.246 30.300 -0.375 0.000 1.015 379 R HN 0.443 nan 8.270 nan 0.000 0.498 380 A N 0.672 123.438 122.820 -0.090 0.000 2.485 380 A HA 0.606 4.924 4.320 -0.002 0.000 0.292 380 A C -0.882 176.682 177.584 -0.033 0.000 1.147 380 A CA -0.739 51.266 52.037 -0.053 0.000 0.750 380 A CB 1.403 20.368 19.000 -0.057 0.000 1.331 380 A HN 0.161 nan 8.150 nan 0.000 0.419 381 R N 0.904 121.385 120.500 -0.032 0.000 2.332 381 R HA 0.495 4.834 4.340 -0.002 0.000 0.306 381 R C -1.457 174.816 176.300 -0.045 0.000 1.117 381 R CA -0.272 55.809 56.100 -0.032 0.000 1.108 381 R CB 0.449 30.732 30.300 -0.029 0.000 1.126 381 R HN 0.476 nan 8.270 nan 0.000 0.548 382 V N 3.713 123.598 119.914 -0.048 0.000 2.458 382 V HA 0.249 4.367 4.120 -0.002 0.000 0.287 382 V C 0.234 176.277 176.094 -0.084 0.000 1.009 382 V CA 0.364 62.626 62.300 -0.063 0.000 1.091 382 V CB 0.700 32.486 31.823 -0.061 0.000 0.960 382 V HN 0.817 nan 8.190 nan 0.000 0.476 383 A N 5.564 128.321 122.820 -0.106 0.000 2.385 383 A HA 0.844 5.163 4.320 -0.002 0.000 0.290 383 A C -0.367 177.087 177.584 -0.217 0.000 1.094 383 A CA -0.687 51.255 52.037 -0.158 0.000 0.729 383 A CB 1.174 20.092 19.000 -0.138 0.000 1.194 383 A HN 0.993 nan 8.150 nan 0.000 0.442 384 N N -0.437 118.081 118.700 -0.303 0.000 3.364 384 N HA 0.386 5.125 4.740 -0.002 0.000 0.294 384 N C -0.956 174.216 175.510 -0.565 0.000 1.562 384 N CA -0.710 52.124 53.050 -0.360 0.000 0.862 384 N CB 0.327 38.733 38.487 -0.134 0.000 1.691 384 N HN 0.195 nan 8.380 nan 0.000 0.572 385 Y N -0.588 119.670 120.300 -0.070 0.000 2.683 385 Y HA 0.366 4.915 4.550 -0.002 0.000 0.297 385 Y C -0.017 175.885 175.900 0.004 0.000 1.147 385 Y CA -0.397 57.690 58.100 -0.023 0.000 1.274 385 Y CB 0.031 38.491 38.460 -0.001 0.000 1.143 385 Y HN 0.230 nan 8.280 nan 0.000 0.527 386 Q N 1.314 121.130 119.800 0.027 0.000 2.243 386 Q HA 0.532 4.870 4.340 -0.002 0.000 0.252 386 Q C -0.129 175.879 176.000 0.012 0.000 0.909 386 Q CA -0.536 55.287 55.803 0.033 0.000 0.922 386 Q CB 1.444 30.189 28.738 0.012 0.000 1.215 386 Q HN 0.171 nan 8.270 nan 0.000 0.427 387 R N 1.711 122.229 120.500 0.030 0.000 2.799 387 R HA 0.324 4.663 4.340 -0.002 0.000 0.270 387 R C -0.647 175.667 176.300 0.023 0.000 1.010 387 R CA -0.595 55.518 56.100 0.021 0.000 0.916 387 R CB 1.227 31.547 30.300 0.033 0.000 1.228 387 R HN 0.720 nan 8.270 nan 0.000 0.469 388 D N 0.026 120.435 120.400 0.016 0.000 3.307 388 D HA -0.216 4.423 4.640 -0.002 0.000 0.197 388 D C 0.489 176.801 176.300 0.020 0.000 1.363 388 D CA 1.949 55.960 54.000 0.018 0.000 1.100 388 D CB -1.212 39.602 40.800 0.023 0.000 0.616 388 D HN 0.939 nan 8.370 nan 0.000 0.719 389 G N -1.123 107.693 108.800 0.026 0.000 2.712 389 G HA2 0.183 4.141 3.960 -0.002 0.000 0.686 389 G HA3 0.183 4.141 3.960 -0.002 0.000 0.686 389 G C -2.799 172.117 174.900 0.027 0.000 1.321 389 G CA -0.298 44.821 45.100 0.032 0.000 0.813 389 G HN 0.601 nan 8.290 nan 0.000 0.599 390 P HA 0.354 nan 4.420 nan 0.000 0.272 390 P C 0.767 178.082 177.300 0.025 0.000 1.223 390 P CA 0.079 63.194 63.100 0.025 0.000 0.784 390 P CB 0.536 32.251 31.700 0.026 0.000 0.923 391 M N -1.720 117.891 119.600 0.019 0.000 2.249 391 M HA -0.159 4.319 4.480 -0.002 0.000 0.198 391 M C -0.013 176.296 176.300 0.015 0.000 0.394 391 M CA 0.162 55.473 55.300 0.018 0.000 0.427 391 M CB -2.733 29.881 32.600 0.023 0.000 1.307 391 M HN 0.486 nan 8.290 nan 0.000 0.924 392 C N 2.677 121.984 119.300 0.011 0.000 2.540 392 C HA 0.407 4.865 4.460 -0.002 0.000 0.377 392 C C 1.080 176.070 174.990 -0.000 0.000 1.274 392 C CA -0.520 58.500 59.018 0.004 0.000 1.718 392 C CB -0.335 27.408 27.740 0.005 0.000 2.391 392 C HN 0.580 nan 8.230 nan 0.000 0.565 393 M N 5.448 125.045 119.600 -0.005 0.000 2.474 393 M HA 0.503 4.982 4.480 -0.002 0.000 0.238 393 M C 0.670 176.962 176.300 -0.013 0.000 1.111 393 M CA -0.513 54.783 55.300 -0.007 0.000 1.025 393 M CB -0.027 32.568 32.600 -0.008 0.000 1.348 393 M HN 0.795 nan 8.290 nan 0.000 0.579 394 M N 0.678 120.269 119.600 -0.015 0.000 7.319 394 M HA -0.305 4.173 4.480 -0.002 0.000 0.133 394 M C 0.328 176.618 176.300 -0.016 0.000 0.480 394 M CA 1.843 57.132 55.300 -0.018 0.000 1.311 394 M CB -0.997 31.589 32.600 -0.023 0.000 0.421 394 M HN 0.869 nan 8.290 nan 0.000 0.169 395 D N -0.466 119.922 120.400 -0.019 0.000 2.402 395 D HA 0.172 4.811 4.640 -0.002 0.000 0.216 395 D C 0.026 176.314 176.300 -0.019 0.000 1.128 395 D CA 0.732 54.721 54.000 -0.018 0.000 0.833 395 D CB -0.157 40.635 40.800 -0.013 0.000 0.971 395 D HN 0.555 nan 8.370 nan 0.000 0.503 396 N N 1.541 120.228 118.700 -0.022 0.000 2.735 396 N HA -0.251 4.488 4.740 -0.002 0.000 0.248 396 N C -0.494 174.997 175.510 -0.032 0.000 1.083 396 N CA 1.100 54.136 53.050 -0.022 0.000 0.703 396 N CB -1.293 37.187 38.487 -0.012 0.000 1.005 396 N HN 0.460 nan 8.380 nan 0.000 0.550 397 Q N -3.170 116.604 119.800 -0.042 0.000 2.468 397 Q HA -0.265 4.073 4.340 -0.002 0.000 0.256 397 Q C 1.125 177.098 176.000 -0.045 0.000 0.984 397 Q CA 1.376 57.145 55.803 -0.057 0.000 1.110 397 Q CB -1.812 26.873 28.738 -0.088 0.000 1.527 397 Q HN 0.963 nan 8.270 nan 0.000 0.535 398 G N -0.583 108.200 108.800 -0.030 0.000 2.614 398 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.303 398 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.303 398 G C 0.470 175.359 174.900 -0.017 0.000 1.270 398 G CA 0.274 45.362 45.100 -0.021 0.000 0.988 398 G HN 0.885 nan 8.290 nan 0.000 0.551 399 G N 0.450 109.241 108.800 -0.015 0.000 3.518 399 G HA2 0.660 4.619 3.960 -0.002 0.000 0.273 399 G HA3 0.660 4.619 3.960 -0.002 0.000 0.273 399 G C 0.639 175.531 174.900 -0.013 0.000 1.199 399 G CA 1.229 46.322 45.100 -0.012 0.000 0.899 399 G HN 1.724 nan 8.290 nan 0.000 0.533 400 A N 0.959 123.768 122.820 -0.019 0.000 2.425 400 A HA 0.553 4.872 4.320 -0.002 0.000 0.242 400 A C -2.020 175.568 177.584 0.007 0.000 1.077 400 A CA -0.914 51.111 52.037 -0.021 0.000 0.781 400 A CB 0.135 19.099 19.000 -0.059 0.000 1.020 400 A HN 0.183 nan 8.150 nan 0.000 0.494 401 P HA 0.030 nan 4.420 nan 0.000 0.261 401 P C 0.085 177.489 177.300 0.172 0.000 1.203 401 P CA 0.349 63.493 63.100 0.074 0.000 0.767 401 P CB 0.001 31.707 31.700 0.009 0.000 0.785 402 N N 2.777 121.641 118.700 0.274 0.000 2.322 402 N HA -0.001 4.738 4.740 -0.002 0.000 0.216 402 N C -0.616 175.191 175.510 0.495 0.000 1.144 402 N CA -0.645 52.609 53.050 0.340 0.000 0.830 402 N CB -0.280 38.335 38.487 0.214 0.000 1.034 402 N HN 0.353 nan 8.380 nan 0.000 0.484 403 Y N -2.671 117.816 120.300 0.311 0.000 2.492 403 Y HA 0.575 5.123 4.550 -0.003 0.000 0.346 403 Y C -1.876 173.924 175.900 -0.166 0.000 0.997 403 Y CA -1.989 56.158 58.100 0.079 0.000 1.025 403 Y CB 0.553 39.042 38.460 0.050 0.000 1.263 403 Y HN -0.026 nan 8.280 nan 0.000 0.454 404 Y N 5.443 125.386 120.300 -0.596 0.000 2.391 404 Y HA 0.765 5.314 4.550 -0.002 0.000 0.341 404 Y C -2.492 173.233 175.900 -0.292 0.000 0.965 404 Y CA -2.662 54.980 58.100 -0.763 0.000 1.067 404 Y CB 1.709 39.408 38.460 -1.269 0.000 1.199 404 Y HN 0.775 nan 8.280 nan 0.000 0.450 405 P HA 0.413 nan 4.420 nan 0.000 0.277 405 P C -1.813 175.282 177.300 -0.342 0.000 1.271 405 P CA -0.474 62.157 63.100 -0.781 0.000 0.795 405 P CB 1.507 32.755 31.700 -0.752 0.000 1.101 406 N N -2.947 115.585 118.700 -0.279 0.000 2.823 406 N HA 0.313 5.051 4.740 -0.002 0.000 0.251 406 N C -0.862 174.603 175.510 -0.074 0.000 1.392 406 N CA -0.878 52.078 53.050 -0.157 0.000 0.864 406 N CB 0.631 38.809 38.487 -0.514 0.000 1.481 406 N HN 0.114 nan 8.380 nan 0.000 0.508 407 S N -0.593 115.050 115.700 -0.094 0.000 2.552 407 S HA 0.318 4.787 4.470 -0.002 0.000 0.246 407 S C -0.723 173.550 174.600 -0.544 0.000 1.019 407 S CA -0.510 57.500 58.200 -0.317 0.000 1.045 407 S CB -0.980 61.987 63.200 -0.389 0.000 0.784 407 S HN 0.509 nan 8.310 nan 0.000 0.453 408 F N 1.482 121.424 119.950 -0.013 0.000 2.855 408 F HA 0.359 4.884 4.527 -0.002 0.000 0.317 408 F C 0.959 176.763 175.800 0.007 0.000 1.169 408 F CA -0.704 57.300 58.000 0.007 0.000 1.299 408 F CB -0.220 38.794 39.000 0.023 0.000 0.962 408 F HN 0.151 nan 8.300 nan 0.000 0.506 409 S N 0.015 115.777 115.700 0.102 0.000 3.476 409 S HA -0.211 4.258 4.470 -0.002 0.000 0.309 409 S C 0.830 175.484 174.600 0.089 0.000 1.222 409 S CA 0.305 58.553 58.200 0.079 0.000 0.922 409 S CB -1.693 61.547 63.200 0.065 0.000 1.023 409 S HN 0.595 nan 8.310 nan 0.000 0.591 410 A N 1.427 124.325 122.820 0.130 0.000 2.346 410 A HA 0.570 4.889 4.320 -0.002 0.000 0.255 410 A C -1.839 175.812 177.584 0.111 0.000 1.113 410 A CA -1.033 51.071 52.037 0.112 0.000 0.798 410 A CB -0.393 18.755 19.000 0.246 0.000 1.073 410 A HN 0.232 nan 8.150 nan 0.000 0.502 411 P HA 0.150 nan 4.420 nan 0.000 0.264 411 P C -0.692 176.649 177.300 0.068 0.000 1.183 411 P CA 0.582 63.661 63.100 -0.033 0.000 0.763 411 P CB 0.294 31.867 31.700 -0.212 0.000 0.807 412 E N 1.075 121.301 120.200 0.043 0.000 2.207 412 E HA 0.221 4.570 4.350 -0.002 0.000 0.270 412 E C -0.016 176.625 176.600 0.068 0.000 0.927 412 E CA -0.818 55.621 56.400 0.065 0.000 0.799 412 E CB 0.971 30.728 29.700 0.095 0.000 1.172 412 E HN 0.616 nan 8.360 nan 0.000 0.404 413 H N 0.449 119.575 119.070 0.094 0.000 2.707 413 H HA 0.148 4.703 4.556 -0.003 0.000 0.359 413 H C -0.481 174.879 175.328 0.053 0.000 1.113 413 H CA -0.733 55.346 56.048 0.051 0.000 1.422 413 H CB 0.982 30.802 29.762 0.097 0.000 1.443 413 H HN 0.387 nan 8.280 nan 0.000 0.591 414 Q N 3.506 123.408 119.800 0.170 0.000 2.398 414 Q HA 0.179 4.517 4.340 -0.002 0.000 0.251 414 Q C -1.997 174.007 176.000 0.006 0.000 0.999 414 Q CA -2.276 53.575 55.803 0.080 0.000 0.874 414 Q CB 1.296 30.061 28.738 0.046 0.000 1.215 414 Q HN 0.582 nan 8.270 nan 0.000 0.470 415 P HA -0.134 nan 4.420 nan 0.000 0.225 415 P C 0.818 178.097 177.300 -0.035 0.000 1.148 415 P CA 0.986 64.042 63.100 -0.074 0.000 0.779 415 P CB 0.275 31.936 31.700 -0.064 0.000 0.780 416 S N -1.478 114.215 115.700 -0.012 0.000 2.603 416 S HA 0.229 4.698 4.470 -0.002 0.000 0.220 416 S C 1.530 176.127 174.600 -0.004 0.000 0.967 416 S CA 0.348 58.545 58.200 -0.006 0.000 0.920 416 S CB -0.637 62.563 63.200 -0.000 0.000 0.773 416 S HN 0.094 nan 8.310 nan 0.000 0.529 417 A N 0.651 123.467 122.820 -0.007 0.000 2.430 417 A HA 0.571 4.889 4.320 -0.002 0.000 0.243 417 A C 0.282 177.866 177.584 -0.000 0.000 1.254 417 A CA -0.551 51.483 52.037 -0.004 0.000 0.914 417 A CB -0.241 18.757 19.000 -0.003 0.000 0.998 417 A HN 0.479 nan 8.150 nan 0.000 0.515 418 L N 1.396 122.615 121.223 -0.006 0.000 2.453 418 L HA 0.219 4.558 4.340 -0.002 0.000 0.272 418 L C 0.053 176.937 176.870 0.024 0.000 1.182 418 L CA -0.119 54.719 54.840 -0.002 0.000 0.858 418 L CB 0.041 42.095 42.059 -0.009 0.000 1.120 418 L HN 0.222 nan 8.230 nan 0.000 0.474 419 E N 0.981 121.202 120.200 0.035 0.000 2.414 419 E HA 0.038 4.387 4.350 -0.002 0.000 0.263 419 E C -0.312 176.338 176.600 0.084 0.000 1.000 419 E CA -0.191 56.251 56.400 0.069 0.000 0.914 419 E CB 0.131 29.872 29.700 0.068 0.000 0.948 419 E HN 0.428 nan 8.360 nan 0.000 0.444 420 H N 2.237 121.332 119.070 0.042 0.000 3.034 420 H HA 0.051 4.606 4.556 -0.002 0.000 0.324 420 H C -0.650 174.719 175.328 0.068 0.000 1.015 420 H CA -0.001 56.069 56.048 0.036 0.000 1.429 420 H CB 0.379 30.162 29.762 0.035 0.000 1.429 420 H HN 0.173 nan 8.280 nan 0.000 0.585 421 R N 3.702 123.880 120.500 -0.536 0.000 2.229 421 R HA 0.353 4.691 4.340 -0.002 0.000 0.328 421 R C -0.377 175.630 176.300 -0.489 0.000 1.009 421 R CA -0.456 55.429 56.100 -0.357 0.000 0.864 421 R CB 1.078 31.281 30.300 -0.161 0.000 1.085 421 R HN 0.714 nan 8.270 nan 0.000 0.453 422 T N 1.776 116.238 114.554 -0.153 0.000 2.932 422 T HA 0.302 4.650 4.350 -0.002 0.000 0.289 422 T C -0.769 173.952 174.700 0.036 0.000 1.039 422 T CA -0.636 61.456 62.100 -0.012 0.000 1.024 422 T CB 1.429 70.409 68.868 0.187 0.000 1.090 422 T HN 0.474 nan 8.240 nan 0.000 0.496 423 H N 1.022 119.983 119.070 -0.181 0.000 2.463 423 H HA 0.554 5.108 4.556 -0.002 0.000 0.332 423 H C -1.645 173.445 175.328 -0.397 0.000 1.127 423 H CA -0.590 55.375 56.048 -0.138 0.000 1.238 423 H CB 0.581 30.295 29.762 -0.081 0.000 1.478 423 H HN 0.451 nan 8.280 nan 0.000 0.499 424 F N 1.538 121.169 119.950 -0.533 0.000 2.581 424 F HA 0.238 4.763 4.527 -0.002 0.000 0.311 424 F C -0.200 175.304 175.800 -0.493 0.000 1.113 424 F CA -0.624 57.169 58.000 -0.346 0.000 0.935 424 F CB 2.357 41.255 39.000 -0.171 0.000 1.232 424 F HN 0.384 nan 8.300 nan 0.000 0.445 425 S N 2.157 117.803 115.700 -0.089 0.000 2.619 425 S HA 0.918 5.386 4.470 -0.002 0.000 0.280 425 S C -0.679 173.962 174.600 0.067 0.000 1.150 425 S CA 0.058 58.243 58.200 -0.024 0.000 0.978 425 S CB 1.343 64.586 63.200 0.072 0.000 1.041 425 S HN 1.330 nan 8.310 nan 0.000 0.485 426 G N 2.625 111.481 108.800 0.093 0.000 2.328 426 G HA2 0.281 4.239 3.960 -0.002 0.000 0.295 426 G HA3 0.281 4.239 3.960 -0.002 0.000 0.295 426 G C -2.117 172.896 174.900 0.188 0.000 1.413 426 G CA -0.807 44.385 45.100 0.154 0.000 0.817 426 G HN 0.596 nan 8.290 nan 0.000 0.546 427 D N -0.309 120.247 120.400 0.259 0.000 2.345 427 D HA 0.294 4.933 4.640 -0.002 0.000 0.247 427 D C 0.210 176.636 176.300 0.210 0.000 1.108 427 D CA 0.106 54.207 54.000 0.168 0.000 0.894 427 D CB 2.294 43.144 40.800 0.084 0.000 1.203 427 D HN 0.077 nan 8.370 nan 0.000 0.430 428 V N 3.621 123.596 119.914 0.102 0.000 2.338 428 V HA 0.079 4.197 4.120 -0.002 0.000 0.255 428 V C 0.493 176.586 176.094 -0.002 0.000 1.082 428 V CA 0.422 62.777 62.300 0.090 0.000 0.951 428 V CB -0.209 31.639 31.823 0.042 0.000 1.102 428 V HN 0.507 nan 8.190 nan 0.000 0.489 429 Q N 4.161 123.920 119.800 -0.069 0.000 2.831 429 Q HA 0.600 4.938 4.340 -0.002 0.000 0.322 429 Q C -0.738 175.099 176.000 -0.271 0.000 0.923 429 Q CA -1.234 54.414 55.803 -0.258 0.000 0.767 429 Q CB 1.772 30.256 28.738 -0.423 0.000 1.469 429 Q HN 0.379 nan 8.270 nan 0.000 0.496 430 R N 0.863 121.214 120.500 -0.249 0.000 2.891 430 R HA 0.287 4.625 4.340 -0.002 0.000 0.248 430 R C -0.960 175.258 176.300 -0.138 0.000 1.439 430 R CA -0.222 55.812 56.100 -0.111 0.000 1.288 430 R CB -0.393 29.872 30.300 -0.058 0.000 1.212 430 R HN 0.300 nan 8.270 nan 0.000 0.605 431 F N 1.119 121.080 119.950 0.020 0.000 2.572 431 F HA -0.028 4.498 4.527 -0.003 0.000 0.370 431 F C 1.230 177.050 175.800 0.033 0.000 1.103 431 F CA -0.097 57.920 58.000 0.029 0.000 1.286 431 F CB 0.237 39.259 39.000 0.035 0.000 1.105 431 F HN 0.298 nan 8.300 nan 0.000 0.583 432 N N 0.901 119.714 118.700 0.189 0.000 2.414 432 N HA 0.161 4.900 4.740 -0.002 0.000 0.256 432 N C 0.143 175.732 175.510 0.130 0.000 1.029 432 N CA -0.111 53.014 53.050 0.125 0.000 0.948 432 N CB 0.857 39.390 38.487 0.078 0.000 1.102 432 N HN 0.517 nan 8.380 nan 0.000 0.496 433 S N 1.916 117.683 115.700 0.112 0.000 2.578 433 S HA 0.234 4.702 4.470 -0.002 0.000 0.231 433 S C 1.567 176.208 174.600 0.069 0.000 0.994 433 S CA 0.017 58.275 58.200 0.097 0.000 0.956 433 S CB 0.173 63.434 63.200 0.103 0.000 0.870 433 S HN 0.495 nan 8.310 nan 0.000 0.494 434 A N 3.862 126.717 122.820 0.058 0.000 1.917 434 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 434 A C 1.781 179.379 177.584 0.022 0.000 1.182 434 A CA 1.620 53.677 52.037 0.034 0.000 0.633 434 A CB -0.681 18.335 19.000 0.027 0.000 0.819 434 A HN 0.789 nan 8.150 nan 0.000 0.448 435 N N -0.055 118.664 118.700 0.032 0.000 2.279 435 N HA 0.047 4.785 4.740 -0.002 0.000 0.226 435 N C -0.951 174.582 175.510 0.038 0.000 1.126 435 N CA 0.133 53.198 53.050 0.026 0.000 0.846 435 N CB 0.052 38.551 38.487 0.020 0.000 1.050 435 N HN 0.256 nan 8.380 nan 0.000 0.502 436 D N 2.051 122.478 120.400 0.046 0.000 2.826 436 D HA -0.019 4.620 4.640 -0.002 0.000 0.247 436 D C -0.467 175.869 176.300 0.059 0.000 1.238 436 D CA 0.561 54.600 54.000 0.065 0.000 0.894 436 D CB -0.732 40.114 40.800 0.076 0.000 1.100 436 D HN 0.255 nan 8.370 nan 0.000 0.453 437 D N 0.855 121.282 120.400 0.045 0.000 4.044 437 D HA -0.171 4.468 4.640 -0.002 0.000 0.242 437 D C -0.680 175.595 176.300 -0.041 0.000 1.076 437 D CA 0.188 54.208 54.000 0.034 0.000 1.171 437 D CB -0.676 40.198 40.800 0.124 0.000 0.866 437 D HN 0.193 nan 8.370 nan 0.000 0.413 438 N N 2.538 121.210 118.700 -0.047 0.000 2.320 438 N HA 0.152 4.891 4.740 -0.002 0.000 0.237 438 N C 1.269 176.725 175.510 -0.090 0.000 1.129 438 N CA 0.636 53.637 53.050 -0.082 0.000 0.854 438 N CB 0.837 39.281 38.487 -0.072 0.000 1.083 438 N HN 0.451 nan 8.380 nan 0.000 0.504 439 V N -4.860 115.009 119.914 -0.074 0.000 3.229 439 V HA 0.135 4.254 4.120 -0.002 0.000 0.239 439 V C 1.835 177.910 176.094 -0.032 0.000 1.390 439 V CA 0.227 62.503 62.300 -0.041 0.000 1.231 439 V CB -0.239 31.585 31.823 0.002 0.000 1.025 439 V HN -0.070 nan 8.190 nan 0.000 0.461 440 T N 1.390 115.932 114.554 -0.020 0.000 2.428 440 T HA -0.288 4.061 4.350 -0.002 0.000 0.248 440 T C 1.910 176.582 174.700 -0.047 0.000 1.284 440 T CA 2.986 65.105 62.100 0.032 0.000 1.217 440 T CB -0.623 68.354 68.868 0.181 0.000 0.864 440 T HN 0.616 nan 8.240 nan 0.000 0.402 441 Q N 0.431 120.102 119.800 -0.216 0.000 2.197 441 Q HA -0.149 4.190 4.340 -0.002 0.000 0.211 441 Q C 2.547 178.334 176.000 -0.355 0.000 0.993 441 Q CA 1.495 57.110 55.803 -0.313 0.000 0.883 441 Q CB -0.869 27.528 28.738 -0.568 0.000 0.916 441 Q HN 0.430 nan 8.270 nan 0.000 0.418 442 V N 0.971 120.661 119.914 -0.374 0.000 2.295 442 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 442 V C 2.447 178.650 176.094 0.182 0.000 1.049 442 V CA 2.163 64.408 62.300 -0.092 0.000 1.024 442 V CB -0.742 31.077 31.823 -0.006 0.000 0.648 442 V HN 0.346 nan 8.190 nan 0.000 0.447 443 R N 0.079 120.670 120.500 0.152 0.000 2.103 443 R HA -0.198 4.140 4.340 -0.002 0.000 0.242 443 R C 2.322 178.734 176.300 0.186 0.000 1.142 443 R CA 2.266 58.502 56.100 0.226 0.000 0.960 443 R CB -0.549 29.866 30.300 0.191 0.000 0.858 443 R HN 0.587 nan 8.270 nan 0.000 0.439 444 T N 0.645 115.282 114.554 0.138 0.000 2.708 444 T HA -0.178 4.170 4.350 -0.002 0.000 0.266 444 T C 1.346 176.136 174.700 0.150 0.000 1.037 444 T CA 1.508 63.680 62.100 0.119 0.000 1.146 444 T CB -0.441 68.499 68.868 0.119 0.000 0.865 444 T HN 0.295 nan 8.240 nan 0.000 0.435 445 F N 0.788 120.786 119.950 0.079 0.000 2.126 445 F HA -0.117 4.408 4.527 -0.003 0.000 0.299 445 F C 2.124 177.983 175.800 0.099 0.000 1.096 445 F CA 0.886 58.953 58.000 0.113 0.000 1.255 445 F CB -0.592 38.532 39.000 0.207 0.000 0.997 445 F HN 0.236 nan 8.300 nan 0.000 0.479 446 Y N 0.153 120.414 120.300 -0.065 0.000 2.163 446 Y HA -0.201 4.348 4.550 -0.003 0.000 0.288 446 Y C 1.985 177.695 175.900 -0.316 0.000 1.136 446 Y CA 1.955 59.889 58.100 -0.278 0.000 1.147 446 Y CB -0.085 38.256 38.460 -0.198 0.000 0.987 446 Y HN 0.055 nan 8.280 nan 0.000 0.509 447 L N -0.732 120.332 121.223 -0.264 0.000 2.202 447 L HA -0.044 4.295 4.340 -0.002 0.000 0.205 447 L C 2.183 178.903 176.870 -0.250 0.000 1.083 447 L CA 0.557 55.183 54.840 -0.357 0.000 0.790 447 L CB -0.321 41.593 42.059 -0.243 0.000 0.942 447 L HN 0.023 nan 8.230 nan 0.000 0.452 448 K N -0.034 120.273 120.400 -0.154 0.000 2.172 448 K HA 0.103 4.421 4.320 -0.002 0.000 0.203 448 K C 2.072 178.594 176.600 -0.131 0.000 1.040 448 K CA 0.716 56.935 56.287 -0.112 0.000 0.974 448 K CB -0.232 32.245 32.500 -0.038 0.000 0.857 448 K HN 0.024 nan 8.250 nan 0.000 0.464 449 V N 2.106 121.939 119.914 -0.135 0.000 2.626 449 V HA -0.100 4.019 4.120 -0.002 0.000 0.252 449 V C 1.468 177.392 176.094 -0.284 0.000 1.067 449 V CA 1.099 63.308 62.300 -0.151 0.000 1.081 449 V CB -0.346 31.457 31.823 -0.033 0.000 0.686 449 V HN 0.100 nan 8.190 nan 0.000 0.468 450 L N 0.573 121.547 121.223 -0.415 0.000 2.322 450 L HA 0.454 4.793 4.340 -0.002 0.000 0.269 450 L C -0.088 176.600 176.870 -0.303 0.000 1.012 450 L CA -0.679 53.925 54.840 -0.394 0.000 0.815 450 L CB 1.647 43.389 42.059 -0.528 0.000 1.295 450 L HN 0.306 nan 8.230 nan 0.000 0.438 451 N N -0.861 117.697 118.700 -0.236 0.000 2.530 451 N HA 0.176 4.915 4.740 -0.002 0.000 0.283 451 N C 0.352 175.735 175.510 -0.212 0.000 1.238 451 N CA -0.717 52.214 53.050 -0.199 0.000 0.971 451 N CB 0.591 38.996 38.487 -0.137 0.000 1.195 451 N HN 0.377 nan 8.380 nan 0.000 0.583 452 E N -0.068 120.024 120.200 -0.181 0.000 2.118 452 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 452 E C 1.137 177.662 176.600 -0.125 0.000 0.992 452 E CA 0.997 57.297 56.400 -0.167 0.000 0.804 452 E CB -0.168 29.454 29.700 -0.130 0.000 0.741 452 E HN 0.812 nan 8.360 nan 0.000 0.458 453 E N 0.563 120.703 120.200 -0.099 0.000 2.097 453 E HA -0.249 4.099 4.350 -0.002 0.000 0.196 453 E C 1.996 178.555 176.600 -0.069 0.000 1.000 453 E CA 1.331 57.689 56.400 -0.071 0.000 0.804 453 E CB 0.083 29.747 29.700 -0.059 0.000 0.740 453 E HN 0.323 nan 8.360 nan 0.000 0.454 454 Q N -0.214 119.528 119.800 -0.096 0.000 2.046 454 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 454 Q C 2.332 178.282 176.000 -0.085 0.000 0.975 454 Q CA 1.165 56.913 55.803 -0.092 0.000 0.836 454 Q CB -0.074 28.582 28.738 -0.138 0.000 0.896 454 Q HN 0.193 nan 8.270 nan 0.000 0.428 455 R N 0.812 121.229 120.500 -0.138 0.000 2.139 455 R HA -0.160 4.178 4.340 -0.002 0.000 0.243 455 R C 2.269 178.557 176.300 -0.019 0.000 1.145 455 R CA 1.216 57.259 56.100 -0.095 0.000 0.976 455 R CB -0.228 29.928 30.300 -0.240 0.000 0.866 455 R HN 0.142 nan 8.270 nan 0.000 0.449 456 K N 1.079 121.458 120.400 -0.034 0.000 2.057 456 K HA -0.121 4.197 4.320 -0.002 0.000 0.206 456 K C 2.017 178.629 176.600 0.020 0.000 1.050 456 K CA 1.181 57.464 56.287 -0.007 0.000 0.935 456 K CB 0.076 32.565 32.500 -0.019 0.000 0.715 456 K HN 0.109 nan 8.250 nan 0.000 0.439 457 R N 0.439 120.953 120.500 0.022 0.000 2.115 457 R HA -0.089 4.250 4.340 -0.002 0.000 0.226 457 R C 2.375 178.732 176.300 0.095 0.000 1.100 457 R CA 0.771 56.904 56.100 0.055 0.000 0.980 457 R CB -0.265 30.062 30.300 0.045 0.000 0.875 457 R HN 0.170 nan 8.270 nan 0.000 0.445 458 L N 0.532 121.806 121.223 0.085 0.000 2.017 458 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 458 L C 2.002 178.929 176.870 0.095 0.000 1.073 458 L CA 1.775 56.695 54.840 0.134 0.000 0.745 458 L CB -0.551 41.573 42.059 0.109 0.000 0.894 458 L HN 0.135 nan 8.230 nan 0.000 0.432 459 C N -0.435 118.891 119.300 0.043 0.000 2.450 459 C HA -0.068 4.390 4.460 -0.002 0.000 0.279 459 C C 2.550 177.553 174.990 0.021 0.000 1.335 459 C CA 0.632 59.646 59.018 -0.007 0.000 1.749 459 C CB -0.948 26.797 27.740 0.008 0.000 1.963 459 C HN 0.598 nan 8.230 nan 0.000 0.501 460 E N 1.212 121.456 120.200 0.074 0.000 2.047 460 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 460 E C 1.941 178.640 176.600 0.165 0.000 0.987 460 E CA 1.012 57.491 56.400 0.132 0.000 0.799 460 E CB -0.087 29.684 29.700 0.117 0.000 0.752 460 E HN 0.571 nan 8.360 nan 0.000 0.449 461 N N 0.493 119.302 118.700 0.182 0.000 2.120 461 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 461 N C 1.914 177.598 175.510 0.289 0.000 1.024 461 N CA 0.945 54.178 53.050 0.306 0.000 0.852 461 N CB -0.114 38.620 38.487 0.411 0.000 1.003 461 N HN 0.197 nan 8.380 nan 0.000 0.424 462 I N 1.153 121.710 120.570 -0.021 0.000 2.163 462 I HA -0.201 3.968 4.170 -0.002 0.000 0.240 462 I C 2.358 178.329 176.117 -0.244 0.000 1.081 462 I CA 0.888 61.900 61.300 -0.480 0.000 1.353 462 I CB -0.314 37.359 38.000 -0.546 0.000 1.054 462 I HN 0.041 nan 8.210 nan 0.000 0.407 463 A N 0.993 123.733 122.820 -0.134 0.000 1.908 463 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 463 A C 2.416 179.932 177.584 -0.115 0.000 1.181 463 A CA 1.980 53.976 52.037 -0.069 0.000 0.627 463 A CB -1.550 17.548 19.000 0.163 0.000 0.818 463 A HN 0.486 nan 8.150 nan 0.000 0.445 464 G N -1.267 107.510 108.800 -0.039 0.000 2.553 464 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.218 464 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.218 464 G C 1.636 176.513 174.900 -0.038 0.000 1.195 464 G CA 1.419 46.422 45.100 -0.161 0.000 0.779 464 G HN 0.783 nan 8.290 nan 0.000 0.577 465 H N -0.487 118.647 119.070 0.106 0.000 2.307 465 H HA 0.014 4.569 4.556 -0.002 0.000 0.303 465 H C 2.595 178.051 175.328 0.214 0.000 1.073 465 H CA 1.000 57.215 56.048 0.278 0.000 1.338 465 H CB 0.020 30.168 29.762 0.642 0.000 1.389 465 H HN 0.229 nan 8.280 nan 0.000 0.503 466 L N 2.675 123.854 121.223 -0.074 0.000 2.129 466 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 466 L C 2.455 179.084 176.870 -0.401 0.000 1.087 466 L CA 2.174 56.590 54.840 -0.707 0.000 0.757 466 L CB -0.728 40.690 42.059 -1.068 0.000 0.896 466 L HN 0.371 nan 8.230 nan 0.000 0.434 467 K N -1.703 118.535 120.400 -0.269 0.000 2.286 467 K HA -0.202 4.117 4.320 -0.002 0.000 0.203 467 K C 1.295 177.808 176.600 -0.144 0.000 1.045 467 K CA 1.849 58.019 56.287 -0.195 0.000 0.935 467 K CB -0.504 31.811 32.500 -0.309 0.000 0.737 467 K HN 0.345 nan 8.250 nan 0.000 0.460 468 D N 0.940 121.258 120.400 -0.136 0.000 2.347 468 D HA 0.089 4.728 4.640 -0.002 0.000 0.213 468 D C 0.395 176.648 176.300 -0.079 0.000 0.985 468 D CA 0.579 54.531 54.000 -0.080 0.000 0.879 468 D CB 0.237 41.015 40.800 -0.037 0.000 0.919 468 D HN 0.433 nan 8.370 nan 0.000 0.526 469 A N 0.759 123.508 122.820 -0.119 0.000 2.351 469 A HA 0.152 4.471 4.320 -0.002 0.000 0.257 469 A C 0.586 178.085 177.584 -0.142 0.000 1.087 469 A CA -0.352 51.617 52.037 -0.115 0.000 0.798 469 A CB 0.436 19.364 19.000 -0.120 0.000 1.033 469 A HN 0.013 nan 8.150 nan 0.000 0.488 470 Q N 0.393 120.096 119.800 -0.161 0.000 2.369 470 Q HA 0.009 4.347 4.340 -0.002 0.000 0.295 470 Q C 0.929 176.829 176.000 -0.166 0.000 1.075 470 Q CA -0.013 55.719 55.803 -0.119 0.000 0.941 470 Q CB 0.357 29.062 28.738 -0.054 0.000 1.260 470 Q HN 0.733 nan 8.270 nan 0.000 0.417 471 L N 2.058 123.264 121.223 -0.029 0.000 2.051 471 L HA -0.293 4.045 4.340 -0.002 0.000 0.214 471 L C 2.181 179.052 176.870 0.002 0.000 1.076 471 L CA 1.760 56.595 54.840 -0.009 0.000 0.758 471 L CB -0.489 41.599 42.059 0.049 0.000 0.890 471 L HN 0.770 nan 8.230 nan 0.000 0.433 472 F N -0.604 119.343 119.950 -0.005 0.000 2.216 472 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 472 F C 2.058 177.858 175.800 0.001 0.000 1.085 472 F CA 1.214 59.213 58.000 -0.002 0.000 1.326 472 F CB -0.736 38.265 39.000 0.002 0.000 1.027 472 F HN -0.068 nan 8.300 nan 0.000 0.497 473 I N 0.409 120.439 120.570 -0.899 0.000 2.617 473 I HA -0.175 3.994 4.170 -0.002 0.000 0.256 473 I C 2.359 178.311 176.117 -0.275 0.000 1.167 473 I CA 0.916 61.817 61.300 -0.664 0.000 1.469 473 I CB -0.542 37.029 38.000 -0.716 0.000 1.098 473 I HN 0.296 nan 8.210 nan 0.000 0.436 474 Q N 0.755 120.413 119.800 -0.237 0.000 2.083 474 Q HA -0.192 4.146 4.340 -0.002 0.000 0.198 474 Q C 2.135 178.069 176.000 -0.110 0.000 0.969 474 Q CA 1.228 56.919 55.803 -0.187 0.000 0.838 474 Q CB -0.024 28.617 28.738 -0.162 0.000 0.900 474 Q HN 0.340 nan 8.270 nan 0.000 0.436 475 K N 1.237 121.601 120.400 -0.060 0.000 2.001 475 K HA -0.245 4.074 4.320 -0.002 0.000 0.214 475 K C 2.026 178.613 176.600 -0.022 0.000 1.050 475 K CA 1.769 58.046 56.287 -0.017 0.000 0.934 475 K CB -0.096 32.422 32.500 0.029 0.000 0.718 475 K HN -0.061 nan 8.250 nan 0.000 0.443 476 K N 0.123 120.516 120.400 -0.012 0.000 2.020 476 K HA -0.210 4.108 4.320 -0.002 0.000 0.212 476 K C 1.944 178.506 176.600 -0.064 0.000 1.050 476 K CA 1.766 58.044 56.287 -0.014 0.000 0.929 476 K CB -0.306 32.206 32.500 0.020 0.000 0.714 476 K HN 0.240 nan 8.250 nan 0.000 0.443 477 A N 0.075 122.848 122.820 -0.078 0.000 1.902 477 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 477 A C 2.310 179.820 177.584 -0.124 0.000 1.181 477 A CA 1.747 53.706 52.037 -0.129 0.000 0.623 477 A CB -0.702 18.241 19.000 -0.095 0.000 0.818 477 A HN 0.186 nan 8.150 nan 0.000 0.443 478 V N 0.541 120.449 119.914 -0.009 0.000 2.343 478 V HA -0.263 3.855 4.120 -0.002 0.000 0.247 478 V C 2.623 178.727 176.094 0.016 0.000 1.051 478 V CA 2.522 64.874 62.300 0.086 0.000 1.036 478 V CB -0.590 31.239 31.823 0.011 0.000 0.654 478 V HN 0.767 nan 8.190 nan 0.000 0.451 479 K N 1.145 121.520 120.400 -0.041 0.000 2.074 479 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 479 K C 1.730 178.266 176.600 -0.106 0.000 1.048 479 K CA 2.067 58.322 56.287 -0.053 0.000 0.926 479 K CB -0.556 31.918 32.500 -0.044 0.000 0.713 479 K HN 0.479 nan 8.250 nan 0.000 0.444 480 N N -0.398 118.176 118.700 -0.211 0.000 2.223 480 N HA -0.116 4.623 4.740 -0.002 0.000 0.185 480 N C 1.550 176.821 175.510 -0.397 0.000 1.016 480 N CA 1.298 54.152 53.050 -0.326 0.000 0.863 480 N CB -0.214 37.998 38.487 -0.458 0.000 0.983 480 N HN 0.202 nan 8.380 nan 0.000 0.429 481 F N 1.453 121.235 119.950 -0.280 0.000 2.149 481 F HA 0.050 4.576 4.527 -0.003 0.000 0.294 481 F C 2.627 178.261 175.800 -0.277 0.000 1.095 481 F CA 0.528 58.227 58.000 -0.500 0.000 1.276 481 F CB -0.789 37.747 39.000 -0.774 0.000 1.023 481 F HN -0.104 nan 8.300 nan 0.000 0.480 482 S N -0.083 115.630 115.700 0.022 0.000 2.420 482 S HA -0.215 4.254 4.470 -0.002 0.000 0.237 482 S C 1.529 176.138 174.600 0.016 0.000 1.023 482 S CA 1.548 59.768 58.200 0.033 0.000 0.991 482 S CB -0.438 62.768 63.200 0.010 0.000 0.792 482 S HN 0.327 nan 8.310 nan 0.000 0.488 483 D N 0.607 120.995 120.400 -0.019 0.000 2.178 483 D HA -0.032 4.607 4.640 -0.002 0.000 0.202 483 D C 1.868 178.185 176.300 0.030 0.000 0.974 483 D CA 0.566 54.557 54.000 -0.015 0.000 0.841 483 D CB -0.221 40.549 40.800 -0.051 0.000 0.953 483 D HN 0.229 nan 8.370 nan 0.000 0.478 484 V N -0.992 118.960 119.914 0.062 0.000 2.407 484 V HA -0.053 4.066 4.120 -0.002 0.000 0.245 484 V C 0.477 176.748 176.094 0.295 0.000 1.041 484 V CA 1.021 63.419 62.300 0.163 0.000 1.040 484 V CB -0.219 31.738 31.823 0.224 0.000 0.671 484 V HN 0.258 nan 8.190 nan 0.000 0.455 485 H N -2.221 116.959 119.070 0.182 0.000 3.155 485 H HA 0.280 4.835 4.556 -0.002 0.000 0.328 485 H C -2.436 173.006 175.328 0.190 0.000 1.059 485 H CA -0.979 55.202 56.048 0.220 0.000 1.378 485 H CB 2.169 32.158 29.762 0.378 0.000 1.998 485 H HN -0.186 nan 8.280 nan 0.000 0.480 486 P HA -0.239 nan 4.420 nan 0.000 0.215 486 P C 1.420 178.786 177.300 0.110 0.000 1.163 486 P CA 1.602 64.653 63.100 -0.083 0.000 0.894 486 P CB 0.352 31.944 31.700 -0.181 0.000 0.791 487 E N -1.679 118.694 120.200 0.288 0.000 2.070 487 E HA -0.261 4.088 4.350 -0.002 0.000 0.197 487 E C 1.986 178.828 176.600 0.403 0.000 1.004 487 E CA 1.210 57.852 56.400 0.403 0.000 0.805 487 E CB -0.588 29.438 29.700 0.542 0.000 0.744 487 E HN 0.138 nan 8.360 nan 0.000 0.451 488 Y N 0.671 121.155 120.300 0.307 0.000 2.114 488 Y HA -0.199 4.350 4.550 -0.003 0.000 0.282 488 Y C 2.227 178.082 175.900 -0.075 0.000 1.165 488 Y CA 1.776 59.826 58.100 -0.084 0.000 1.148 488 Y CB -0.979 37.229 38.460 -0.420 0.000 0.972 488 Y HN 0.099 nan 8.280 nan 0.000 0.504 489 G N -1.278 107.617 108.800 0.159 0.000 2.394 489 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.214 489 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.214 489 G C 1.937 176.863 174.900 0.044 0.000 1.176 489 G CA 1.449 46.584 45.100 0.059 0.000 0.786 489 G HN 0.517 nan 8.290 nan 0.000 0.533 490 S N 0.912 116.654 115.700 0.069 0.000 2.368 490 S HA -0.109 4.359 4.470 -0.002 0.000 0.225 490 S C 2.284 176.907 174.600 0.039 0.000 1.030 490 S CA 1.261 59.489 58.200 0.046 0.000 0.999 490 S CB -0.388 62.844 63.200 0.053 0.000 0.844 490 S HN 0.448 nan 8.310 nan 0.000 0.459 491 R N 0.578 121.120 120.500 0.070 0.000 2.120 491 R HA 0.122 4.461 4.340 -0.002 0.000 0.234 491 R C 2.265 178.569 176.300 0.007 0.000 1.123 491 R CA 1.627 57.758 56.100 0.052 0.000 0.975 491 R CB -0.535 29.824 30.300 0.099 0.000 0.866 491 R HN 0.499 nan 8.270 nan 0.000 0.446 492 I N 0.179 120.734 120.570 -0.025 0.000 2.480 492 I HA -0.176 3.993 4.170 -0.002 0.000 0.251 492 I C 2.489 178.570 176.117 -0.061 0.000 1.124 492 I CA 0.755 61.999 61.300 -0.094 0.000 1.444 492 I CB -0.091 37.758 38.000 -0.253 0.000 1.098 492 I HN 0.060 nan 8.210 nan 0.000 0.428 493 Q N 1.539 121.316 119.800 -0.039 0.000 2.224 493 Q HA -0.104 4.234 4.340 -0.002 0.000 0.203 493 Q C 2.070 178.057 176.000 -0.022 0.000 0.970 493 Q CA 1.940 57.727 55.803 -0.027 0.000 0.865 493 Q CB -0.200 28.530 28.738 -0.013 0.000 0.922 493 Q HN 0.476 nan 8.270 nan 0.000 0.445 494 A N -0.240 122.567 122.820 -0.021 0.000 1.898 494 A HA -0.094 4.224 4.320 -0.002 0.000 0.216 494 A C 1.819 179.368 177.584 -0.059 0.000 1.181 494 A CA 1.205 53.223 52.037 -0.032 0.000 0.620 494 A CB -0.570 18.415 19.000 -0.025 0.000 0.819 494 A HN 0.408 nan 8.150 nan 0.000 0.442 495 L N -0.802 120.387 121.223 -0.057 0.000 2.093 495 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 495 L C 2.321 179.168 176.870 -0.039 0.000 1.085 495 L CA 1.254 56.033 54.840 -0.103 0.000 0.755 495 L CB -1.162 40.895 42.059 -0.004 0.000 0.904 495 L HN 0.248 nan 8.230 nan 0.000 0.435 496 L N -0.547 120.704 121.223 0.047 0.000 1.976 496 L HA -0.199 4.139 4.340 -0.002 0.000 0.209 496 L C 2.304 179.202 176.870 0.047 0.000 1.071 496 L CA 1.564 56.460 54.840 0.093 0.000 0.746 496 L CB -1.201 40.862 42.059 0.008 0.000 0.890 496 L HN 0.242 nan 8.230 nan 0.000 0.432 497 D N -0.354 120.045 120.400 -0.002 0.000 2.170 497 D HA -0.257 4.382 4.640 -0.002 0.000 0.193 497 D C 2.155 178.439 176.300 -0.026 0.000 1.004 497 D CA 1.367 55.359 54.000 -0.012 0.000 0.860 497 D CB -0.029 40.758 40.800 -0.022 0.000 0.931 497 D HN 0.306 nan 8.370 nan 0.000 0.448 498 K N -0.503 119.848 120.400 -0.081 0.000 1.963 498 K HA -0.183 4.136 4.320 -0.002 0.000 0.216 498 K C 2.224 178.767 176.600 -0.095 0.000 1.045 498 K CA 0.983 57.186 56.287 -0.140 0.000 0.954 498 K CB -0.394 31.937 32.500 -0.282 0.000 0.732 498 K HN 0.002 nan 8.250 nan 0.000 0.442 499 Y N 1.215 121.505 120.300 -0.015 0.000 2.073 499 Y HA -0.264 4.285 4.550 -0.002 0.000 0.270 499 Y C 1.216 177.110 175.900 -0.011 0.000 1.226 499 Y CA 1.562 59.655 58.100 -0.012 0.000 1.117 499 Y CB -0.943 37.506 38.460 -0.018 0.000 0.939 499 Y HN 0.220 nan 8.280 nan 0.000 0.504 500 N N 2.060 120.844 118.700 0.140 0.000 2.892 500 N HA 0.003 4.741 4.740 -0.002 0.000 0.300 500 N C -0.140 175.396 175.510 0.043 0.000 1.211 500 N CA 0.227 53.321 53.050 0.074 0.000 1.158 500 N CB -0.657 37.864 38.487 0.057 0.000 1.455 500 N HN 0.150 nan 8.380 nan 0.000 0.524 501 E N 0.000 120.228 120.200 0.047 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 501 E CA 0.000 56.416 56.400 0.026 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