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 3ju5_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANLNQKKYPA KDDFPNFEGH KSLLSKYLTA DXYAKLRDVA TPSGYTLDRA DATA SEQUENCE IQNGVDNPDF HLGLLAGDEE TYTVFADLFD PVIEEYHNGF KKTDNHKTDL DATA SEQUENCE DASKILDDVL DPAYVISSRV RTGRNIRGXA LSPHVCRSER RAIEKXVSEA DATA SEQUENCE LNSLAADLKG KYYSLXKXDE KTQQQLIDDH FLFDRPVSRH FTSGGXARDF DATA SEQUENCE PDGRGIWHND KKNFLVWINE EDHTRIISXQ XGGNXKEVFE RFTRGLTEVE DATA SEQUENCE KHIKDKTGKE FXKNDHLGFV LTCPSNLGTG VRCSVHAKLP HXAKDKRFEE DATA SEQUENCE ICTKXRLQKR GTSGXXXXSV GGVYDISNLD RLGSSEVEQV NCVIKGVKVL DATA SEQUENCE IEXEKKLEKG ESIDDLVPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.039 0.000 1.274 2 A CA 0.000 52.062 52.037 0.041 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 N N 1.043 119.761 118.700 0.031 0.000 2.401 3 N HA 0.267 5.005 4.740 -0.003 0.000 0.255 3 N C 0.748 176.286 175.510 0.047 0.000 1.110 3 N CA -0.265 52.806 53.050 0.035 0.000 0.949 3 N CB 0.352 38.854 38.487 0.024 0.000 1.110 3 N HN 0.571 nan 8.380 nan 0.000 0.490 4 L N 2.695 123.947 121.223 0.049 0.000 2.275 4 L HA -0.116 4.222 4.340 -0.003 0.000 0.215 4 L C 1.463 178.375 176.870 0.070 0.000 1.119 4 L CA 0.546 55.417 54.840 0.052 0.000 0.790 4 L CB -0.256 41.829 42.059 0.043 0.000 0.919 4 L HN 0.480 nan 8.230 nan 0.000 0.443 5 N N 0.086 118.839 118.700 0.088 0.000 2.223 5 N HA -0.230 4.508 4.740 -0.003 0.000 0.185 5 N C 1.791 177.437 175.510 0.226 0.000 1.016 5 N CA 0.929 54.068 53.050 0.148 0.000 0.863 5 N CB -0.190 38.400 38.487 0.171 0.000 0.983 5 N HN 0.450 nan 8.380 nan 0.000 0.429 6 Q N 1.555 121.444 119.800 0.149 0.000 2.135 6 Q HA -0.179 4.160 4.340 -0.003 0.000 0.204 6 Q C 1.547 177.665 176.000 0.196 0.000 0.981 6 Q CA 1.625 57.520 55.803 0.152 0.000 0.856 6 Q CB 0.023 28.801 28.738 0.066 0.000 0.902 6 Q HN 0.494 nan 8.270 nan 0.000 0.425 7 K N -0.227 120.248 120.400 0.125 0.000 2.362 7 K HA -0.103 4.216 4.320 -0.003 0.000 0.200 7 K C 1.542 178.192 176.600 0.083 0.000 1.046 7 K CA 1.085 57.424 56.287 0.087 0.000 0.952 7 K CB 0.000 32.529 32.500 0.048 0.000 0.753 7 K HN 0.102 nan 8.250 nan 0.000 0.466 8 K N 0.165 120.622 120.400 0.094 0.000 2.362 8 K HA -0.027 4.291 4.320 -0.003 0.000 0.200 8 K C -0.169 176.332 176.600 -0.166 0.000 1.046 8 K CA 0.742 56.992 56.287 -0.062 0.000 0.952 8 K CB -0.042 32.360 32.500 -0.162 0.000 0.753 8 K HN 0.167 nan 8.250 nan 0.000 0.466 9 Y N 0.639 120.950 120.300 0.018 0.000 2.487 9 Y HA 0.250 4.799 4.550 -0.002 0.000 0.337 9 Y C -2.100 173.817 175.900 0.028 0.000 1.076 9 Y CA -3.197 54.917 58.100 0.023 0.000 1.115 9 Y CB 0.729 39.206 38.460 0.029 0.000 1.235 9 Y HN -0.088 nan 8.280 nan 0.000 0.468 10 P HA 0.047 nan 4.420 nan 0.000 0.268 10 P C 0.030 177.420 177.300 0.149 0.000 1.205 10 P CA 0.108 63.282 63.100 0.124 0.000 0.771 10 P CB 1.097 32.853 31.700 0.093 0.000 0.858 11 A N 3.655 126.547 122.820 0.120 0.000 1.986 11 A HA -0.248 4.070 4.320 -0.003 0.000 0.220 11 A C 2.131 179.860 177.584 0.241 0.000 1.171 11 A CA 1.939 54.084 52.037 0.180 0.000 0.640 11 A CB -1.066 17.997 19.000 0.105 0.000 0.811 11 A HN 0.629 nan 8.150 nan 0.000 0.451 12 K N -0.437 120.046 120.400 0.138 0.000 2.160 12 K HA -0.232 4.087 4.320 -0.003 0.000 0.206 12 K C 0.894 177.571 176.600 0.128 0.000 1.047 12 K CA 1.824 58.179 56.287 0.113 0.000 0.930 12 K CB -0.208 32.326 32.500 0.057 0.000 0.720 12 K HN 0.380 nan 8.250 nan 0.000 0.450 13 D N 0.598 121.069 120.400 0.118 0.000 2.312 13 D HA -0.094 4.544 4.640 -0.003 0.000 0.211 13 D C 1.015 177.330 176.300 0.025 0.000 0.964 13 D CA 0.854 54.896 54.000 0.070 0.000 0.877 13 D CB 0.079 40.937 40.800 0.097 0.000 0.924 13 D HN 0.274 nan 8.370 nan 0.000 0.515 14 D N -0.814 119.647 120.400 0.102 0.000 2.392 14 D HA -0.034 4.604 4.640 -0.003 0.000 0.206 14 D C 0.320 176.551 176.300 -0.116 0.000 1.046 14 D CA -0.257 53.792 54.000 0.081 0.000 0.865 14 D CB 0.342 41.318 40.800 0.293 0.000 0.969 14 D HN 0.094 nan 8.370 nan 0.000 0.509 15 F N 2.928 122.698 119.950 -0.299 0.000 2.578 15 F HA 0.164 4.690 4.527 -0.002 0.000 0.376 15 F C -1.942 173.474 175.800 -0.641 0.000 1.085 15 F CA -1.970 55.613 58.000 -0.695 0.000 1.260 15 F CB 0.354 39.169 39.000 -0.308 0.000 1.095 15 F HN -0.229 nan 8.300 nan 0.000 0.573 16 P HA -0.014 nan 4.420 nan 0.000 0.268 16 P C -0.936 175.489 177.300 -1.458 0.000 1.208 16 P CA -0.037 62.227 63.100 -1.394 0.000 0.777 16 P CB 0.412 30.984 31.700 -1.880 0.000 0.875 17 N N 1.908 120.043 118.700 -0.941 0.000 2.469 17 N HA 0.123 4.861 4.740 -0.003 0.000 0.239 17 N C -0.608 174.513 175.510 -0.648 0.000 1.053 17 N CA -0.091 52.582 53.050 -0.629 0.000 0.937 17 N CB -0.527 37.764 38.487 -0.327 0.000 1.163 17 N HN 0.167 nan 8.380 nan 0.000 0.509 18 F N 0.666 120.313 119.950 -0.505 0.000 2.664 18 F HA 0.222 4.747 4.527 -0.004 0.000 0.301 18 F C 1.279 176.951 175.800 -0.213 0.000 1.126 18 F CA -0.394 57.221 58.000 -0.642 0.000 1.373 18 F CB -0.282 38.405 39.000 -0.522 0.000 1.042 18 F HN 0.433 nan 8.300 nan 0.000 0.535 19 E N 0.267 120.491 120.200 0.041 0.000 2.415 19 E HA 0.256 4.604 4.350 -0.003 0.000 0.263 19 E C 1.374 178.084 176.600 0.183 0.000 0.995 19 E CA 0.866 57.319 56.400 0.089 0.000 0.915 19 E CB 0.274 29.992 29.700 0.031 0.000 0.951 19 E HN 0.546 nan 8.360 nan 0.000 0.449 20 G N 3.983 112.862 108.800 0.132 0.000 2.184 20 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.264 20 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.264 20 G C 0.084 175.042 174.900 0.098 0.000 0.975 20 G CA 0.372 45.525 45.100 0.088 0.000 0.642 20 G HN 0.784 nan 8.290 nan 0.000 0.536 21 H N 0.372 119.451 119.070 0.015 0.000 2.707 21 H HA 0.340 4.894 4.556 -0.002 0.000 0.359 21 H C 0.668 175.977 175.328 -0.032 0.000 1.113 21 H CA 0.437 56.489 56.048 0.007 0.000 1.422 21 H CB 0.758 30.558 29.762 0.064 0.000 1.443 21 H HN 0.219 nan 8.280 nan 0.000 0.591 22 K N 1.389 121.822 120.400 0.056 0.000 2.564 22 K HA 0.128 4.446 4.320 -0.003 0.000 0.205 22 K C -0.073 176.525 176.600 -0.003 0.000 1.053 22 K CA -0.193 56.108 56.287 0.024 0.000 1.072 22 K CB 0.730 33.255 32.500 0.041 0.000 0.822 22 K HN 0.448 nan 8.250 nan 0.000 0.497 23 S N -0.690 114.984 115.700 -0.043 0.000 2.681 23 S HA 0.365 4.833 4.470 -0.003 0.000 0.299 23 S C 1.109 175.580 174.600 -0.216 0.000 1.113 23 S CA -0.887 57.246 58.200 -0.112 0.000 1.013 23 S CB 1.215 64.398 63.200 -0.028 0.000 1.076 23 S HN 0.086 nan 8.310 nan 0.000 0.534 24 L N 0.628 121.698 121.223 -0.253 0.000 2.141 24 L HA -0.041 4.297 4.340 -0.003 0.000 0.209 24 L C 2.433 179.245 176.870 -0.097 0.000 1.094 24 L CA 0.712 55.469 54.840 -0.140 0.000 0.763 24 L CB -0.708 41.328 42.059 -0.038 0.000 0.908 24 L HN 0.720 nan 8.230 nan 0.000 0.437 25 L N 0.419 121.549 121.223 -0.155 0.000 1.990 25 L HA -0.271 4.067 4.340 -0.003 0.000 0.213 25 L C 2.793 179.369 176.870 -0.491 0.000 1.072 25 L CA 2.472 57.184 54.840 -0.214 0.000 0.755 25 L CB -0.780 41.181 42.059 -0.164 0.000 0.889 25 L HN 0.377 nan 8.230 nan 0.000 0.432 26 S N -1.217 114.057 115.700 -0.710 0.000 2.423 26 S HA -0.257 4.211 4.470 -0.003 0.000 0.231 26 S C 2.118 176.302 174.600 -0.693 0.000 1.014 26 S CA 1.295 58.744 58.200 -1.252 0.000 0.965 26 S CB -0.651 62.015 63.200 -0.891 0.000 0.785 26 S HN 0.639 nan 8.310 nan 0.000 0.495 27 K N -0.341 119.765 120.400 -0.491 0.000 2.103 27 K HA -0.015 4.304 4.320 -0.003 0.000 0.204 27 K C 1.280 177.537 176.600 -0.572 0.000 1.052 27 K CA 1.195 57.162 56.287 -0.534 0.000 0.945 27 K CB -0.173 31.921 32.500 -0.676 0.000 0.722 27 K HN 0.505 nan 8.250 nan 0.000 0.443 28 Y N -0.188 120.027 120.300 -0.142 0.000 2.507 28 Y HA 0.162 4.710 4.550 -0.003 0.000 0.263 28 Y C 0.178 176.072 175.900 -0.009 0.000 1.093 28 Y CA -0.488 57.578 58.100 -0.058 0.000 1.285 28 Y CB 0.430 38.865 38.460 -0.043 0.000 1.115 28 Y HN -0.020 nan 8.280 nan 0.000 0.533 29 L N 2.655 123.930 121.223 0.086 0.000 2.334 29 L HA 0.280 4.618 4.340 -0.003 0.000 0.286 29 L C 0.535 177.616 176.870 0.352 0.000 1.108 29 L CA -0.372 54.599 54.840 0.219 0.000 0.875 29 L CB -0.660 41.546 42.059 0.246 0.000 1.246 29 L HN 0.146 nan 8.230 nan 0.000 0.439 30 T N 1.085 115.793 114.554 0.257 0.000 2.816 30 T HA 0.544 4.893 4.350 -0.003 0.000 0.282 30 T C 1.403 176.073 174.700 -0.049 0.000 0.993 30 T CA -0.186 62.016 62.100 0.168 0.000 0.994 30 T CB 1.172 70.080 68.868 0.067 0.000 1.025 30 T HN 0.574 nan 8.240 nan 0.000 0.529 31 A N 0.873 123.368 122.820 -0.542 0.000 1.883 31 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 31 A C 1.133 178.513 177.584 -0.339 0.000 1.186 31 A CA 1.198 52.613 52.037 -1.036 0.000 0.624 31 A CB -0.971 17.552 19.000 -0.795 0.000 0.822 31 A HN 0.892 nan 8.150 nan 0.000 0.444 35 A N 1.501 124.317 122.820 -0.006 0.000 1.908 35 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 35 A C 2.111 179.649 177.584 -0.077 0.000 1.181 35 A CA 2.180 54.181 52.037 -0.060 0.000 0.627 35 A CB -0.691 18.300 19.000 -0.015 0.000 0.818 35 A HN 0.484 nan 8.150 nan 0.000 0.445 36 K N -0.674 119.706 120.400 -0.032 0.000 2.063 36 K HA -0.069 4.249 4.320 -0.003 0.000 0.208 36 K C 1.437 178.033 176.600 -0.007 0.000 1.048 36 K CA 1.672 57.956 56.287 -0.006 0.000 0.928 36 K CB -0.197 32.320 32.500 0.030 0.000 0.713 36 K HN 0.502 nan 8.250 nan 0.000 0.442 37 L N -0.491 120.717 121.223 -0.025 0.000 2.664 37 L HA 0.167 4.505 4.340 -0.003 0.000 0.233 37 L C 2.240 179.082 176.870 -0.048 0.000 1.113 37 L CA -0.194 54.680 54.840 0.058 0.000 0.896 37 L CB -0.021 42.151 42.059 0.188 0.000 1.163 37 L HN 0.122 nan 8.230 nan 0.000 0.497 38 R N 1.009 121.325 120.500 -0.307 0.000 2.103 38 R HA -0.191 4.148 4.340 -0.003 0.000 0.242 38 R C 0.623 176.842 176.300 -0.135 0.000 1.142 38 R CA 1.956 57.802 56.100 -0.423 0.000 0.960 38 R CB 0.071 30.015 30.300 -0.593 0.000 0.858 38 R HN 0.334 nan 8.270 nan 0.000 0.439 39 D N -0.111 120.253 120.400 -0.060 0.000 2.368 39 D HA 0.078 4.716 4.640 -0.003 0.000 0.218 39 D C -0.437 175.888 176.300 0.041 0.000 1.112 39 D CA 0.062 54.061 54.000 -0.001 0.000 0.834 39 D CB 0.780 41.579 40.800 -0.002 0.000 0.953 39 D HN -0.018 nan 8.370 nan 0.000 0.505 40 V N 1.470 121.437 119.914 0.090 0.000 2.406 40 V HA 0.540 4.658 4.120 -0.003 0.000 0.272 40 V C 0.479 176.664 176.094 0.152 0.000 1.043 40 V CA -0.633 61.723 62.300 0.093 0.000 0.915 40 V CB 1.112 32.988 31.823 0.088 0.000 0.988 40 V HN 0.105 nan 8.190 nan 0.000 0.466 41 A N 3.990 126.850 122.820 0.066 0.000 2.322 41 A HA 0.864 5.182 4.320 -0.003 0.000 0.327 41 A C 0.424 177.984 177.584 -0.039 0.000 1.134 41 A CA -0.263 51.826 52.037 0.088 0.000 0.831 41 A CB 1.291 20.342 19.000 0.085 0.000 1.288 41 A HN 0.864 nan 8.150 nan 0.000 0.472 42 T N -1.456 113.085 114.554 -0.022 0.000 2.788 42 T HA 0.374 4.722 4.350 -0.003 0.000 0.287 42 T C -1.902 172.800 174.700 0.003 0.000 1.007 42 T CA -0.917 61.142 62.100 -0.068 0.000 1.005 42 T CB 0.294 69.143 68.868 -0.031 0.000 1.012 42 T HN 0.281 nan 8.240 nan 0.000 0.530 43 P HA -0.042 nan 4.420 nan 0.000 0.220 43 P C 1.605 178.946 177.300 0.070 0.000 1.148 43 P CA 1.095 64.211 63.100 0.026 0.000 0.803 43 P CB -0.095 31.613 31.700 0.013 0.000 0.782 44 S N -1.931 113.834 115.700 0.107 0.000 2.603 44 S HA 0.263 4.731 4.470 -0.003 0.000 0.220 44 S C 1.547 176.336 174.600 0.314 0.000 0.967 44 S CA 0.531 58.850 58.200 0.197 0.000 0.920 44 S CB -1.066 62.281 63.200 0.246 0.000 0.773 44 S HN 0.274 nan 8.310 nan 0.000 0.529 45 G N -0.221 108.702 108.800 0.205 0.000 2.159 45 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.227 45 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.227 45 G C -0.207 174.779 174.900 0.144 0.000 0.986 45 G CA 0.007 45.224 45.100 0.196 0.000 0.651 45 G HN 0.586 nan 8.290 nan 0.000 0.523 46 Y N 2.755 122.946 120.300 -0.183 0.000 2.346 46 Y HA 0.524 5.072 4.550 -0.003 0.000 0.330 46 Y C 1.153 177.067 175.900 0.024 0.000 1.178 46 Y CA 0.538 58.446 58.100 -0.321 0.000 1.331 46 Y CB 0.982 39.179 38.460 -0.438 0.000 1.253 46 Y HN 0.423 nan 8.280 nan 0.000 0.529 47 T N 2.784 117.150 114.554 -0.313 0.000 2.940 47 T HA 0.268 4.616 4.350 -0.003 0.000 0.288 47 T C 0.629 175.104 174.700 -0.375 0.000 1.045 47 T CA -0.812 61.221 62.100 -0.112 0.000 1.018 47 T CB 1.323 70.110 68.868 -0.134 0.000 1.151 47 T HN 0.650 nan 8.240 nan 0.000 0.529 48 L N 0.613 121.570 121.223 -0.444 0.000 2.017 48 L HA 0.033 4.371 4.340 -0.003 0.000 0.208 48 L C 1.910 178.551 176.870 -0.383 0.000 1.073 48 L CA 2.059 56.414 54.840 -0.808 0.000 0.745 48 L CB -1.029 40.660 42.059 -0.617 0.000 0.894 48 L HN 0.743 nan 8.230 nan 0.000 0.432 49 D N -0.885 119.394 120.400 -0.203 0.000 2.178 49 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 49 D C 2.292 178.482 176.300 -0.183 0.000 0.980 49 D CA 0.698 54.637 54.000 -0.101 0.000 0.842 49 D CB -0.039 40.734 40.800 -0.044 0.000 0.948 49 D HN 0.270 nan 8.370 nan 0.000 0.472 50 R N 0.514 120.817 120.500 -0.329 0.000 2.081 50 R HA -0.010 4.328 4.340 -0.003 0.000 0.235 50 R C 2.151 178.263 176.300 -0.314 0.000 1.131 50 R CA 1.069 56.933 56.100 -0.392 0.000 0.960 50 R CB -0.617 29.228 30.300 -0.757 0.000 0.856 50 R HN 0.128 nan 8.270 nan 0.000 0.436 51 A N 1.785 124.364 122.820 -0.401 0.000 1.972 51 A HA -0.114 4.205 4.320 -0.003 0.000 0.219 51 A C 2.088 179.696 177.584 0.039 0.000 1.169 51 A CA 1.447 53.496 52.037 0.020 0.000 0.635 51 A CB -0.489 18.573 19.000 0.103 0.000 0.810 51 A HN 0.489 nan 8.150 nan 0.000 0.446 52 I N -3.783 116.758 120.570 -0.048 0.000 3.956 52 I HA 0.158 4.327 4.170 -0.003 0.000 0.333 52 I C 1.829 177.953 176.117 0.011 0.000 1.302 52 I CA 0.839 62.134 61.300 -0.008 0.000 1.122 52 I CB -0.035 37.968 38.000 0.006 0.000 1.013 52 I HN 0.189 nan 8.210 nan 0.000 0.405 53 Q N 2.426 122.221 119.800 -0.009 0.000 2.135 53 Q HA -0.254 4.085 4.340 -0.003 0.000 0.204 53 Q C 2.033 178.048 176.000 0.025 0.000 0.981 53 Q CA 2.317 58.115 55.803 -0.008 0.000 0.856 53 Q CB -0.506 28.222 28.738 -0.017 0.000 0.902 53 Q HN 0.691 nan 8.270 nan 0.000 0.425 54 N N -1.102 117.635 118.700 0.061 0.000 2.061 54 N HA -0.175 4.563 4.740 -0.003 0.000 0.193 54 N C 1.621 177.218 175.510 0.145 0.000 1.030 54 N CA 1.655 54.785 53.050 0.132 0.000 0.856 54 N CB -0.318 38.255 38.487 0.144 0.000 1.023 54 N HN 0.398 nan 8.380 nan 0.000 0.424 55 G N 0.512 109.395 108.800 0.138 0.000 2.411 55 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.213 55 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.213 55 G C 1.770 176.762 174.900 0.153 0.000 1.166 55 G CA 0.441 45.627 45.100 0.143 0.000 0.802 55 G HN 0.213 nan 8.290 nan 0.000 0.533 56 V N 1.783 121.775 119.914 0.131 0.000 2.324 56 V HA -0.194 3.924 4.120 -0.003 0.000 0.250 56 V C 2.348 178.475 176.094 0.054 0.000 1.060 56 V CA 2.286 64.642 62.300 0.093 0.000 1.042 56 V CB -0.378 31.397 31.823 -0.079 0.000 0.650 56 V HN 0.269 nan 8.190 nan 0.000 0.450 57 D N -0.165 120.215 120.400 -0.034 0.000 2.348 57 D HA -0.009 4.629 4.640 -0.003 0.000 0.216 57 D C 0.636 176.801 176.300 -0.224 0.000 0.970 57 D CA 0.692 54.632 54.000 -0.100 0.000 0.889 57 D CB -0.124 40.626 40.800 -0.083 0.000 0.912 57 D HN 0.463 nan 8.370 nan 0.000 0.524 58 N N 0.132 118.625 118.700 -0.345 0.000 2.710 58 N HA 0.101 4.839 4.740 -0.003 0.000 0.244 58 N C -2.249 172.918 175.510 -0.571 0.000 1.321 58 N CA -0.858 51.789 53.050 -0.671 0.000 0.758 58 N CB 2.300 39.823 38.487 -1.606 0.000 1.284 58 N HN -0.116 nan 8.380 nan 0.000 0.530 59 P HA -0.104 nan 4.420 nan 0.000 0.218 59 P C 0.544 177.660 177.300 -0.306 0.000 1.146 59 P CA 1.279 63.919 63.100 -0.768 0.000 0.813 59 P CB 0.457 31.665 31.700 -0.821 0.000 0.778 60 D N -2.111 118.167 120.400 -0.202 0.000 2.340 60 D HA 0.013 4.651 4.640 -0.003 0.000 0.220 60 D C 0.442 176.867 176.300 0.208 0.000 1.039 60 D CA 0.307 54.307 54.000 -0.000 0.000 0.866 60 D CB -0.076 40.735 40.800 0.018 0.000 0.913 60 D HN 0.096 nan 8.370 nan 0.000 0.523 61 F N 0.708 120.668 119.950 0.017 0.000 2.459 61 F HA 0.057 4.582 4.527 -0.003 0.000 0.346 61 F C 1.826 177.675 175.800 0.082 0.000 1.128 61 F CA -0.872 57.164 58.000 0.060 0.000 1.268 61 F CB 0.774 39.814 39.000 0.068 0.000 1.161 61 F HN -0.048 nan 8.300 nan 0.000 0.583 62 H N 1.534 120.711 119.070 0.178 0.000 2.372 62 H HA 0.020 4.574 4.556 -0.004 0.000 0.301 62 H C 1.465 176.846 175.328 0.089 0.000 1.065 62 H CA 1.967 58.081 56.048 0.110 0.000 1.364 62 H CB 0.298 30.116 29.762 0.094 0.000 1.406 62 H HN 0.520 nan 8.280 nan 0.000 0.521 63 L N -1.714 119.538 121.223 0.049 0.000 2.296 63 L HA 0.285 4.624 4.340 -0.003 0.000 0.193 63 L C 2.109 178.971 176.870 -0.013 0.000 1.123 63 L CA 1.100 55.909 54.840 -0.052 0.000 0.805 63 L CB -0.191 41.823 42.059 -0.074 0.000 1.004 63 L HN 0.515 nan 8.230 nan 0.000 0.478 64 G N -0.650 108.204 108.800 0.089 0.000 2.176 64 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.232 64 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.232 64 G C 0.030 174.967 174.900 0.062 0.000 0.986 64 G CA -0.020 45.163 45.100 0.139 0.000 0.643 64 G HN 0.124 nan 8.290 nan 0.000 0.522 65 L N 0.123 121.346 121.223 -0.000 0.000 2.354 65 L HA 0.846 5.184 4.340 -0.003 0.000 0.269 65 L C -0.013 176.907 176.870 0.084 0.000 1.005 65 L CA -1.116 53.702 54.840 -0.036 0.000 0.819 65 L CB 2.087 43.944 42.059 -0.336 0.000 1.311 65 L HN 0.031 nan 8.230 nan 0.000 0.423 66 L N 1.850 123.177 121.223 0.172 0.000 2.431 66 L HA 0.691 5.029 4.340 -0.003 0.000 0.266 66 L C -0.281 176.723 176.870 0.224 0.000 0.978 66 L CA -0.560 54.378 54.840 0.164 0.000 0.822 66 L CB 2.207 44.303 42.059 0.061 0.000 1.310 66 L HN 0.694 nan 8.230 nan 0.000 0.409 67 A N 1.248 124.103 122.820 0.058 0.000 2.327 67 A HA 0.624 4.942 4.320 -0.003 0.000 0.283 67 A C 0.895 178.266 177.584 -0.355 0.000 1.127 67 A CA 0.222 52.151 52.037 -0.179 0.000 0.810 67 A CB 1.066 19.823 19.000 -0.405 0.000 1.066 67 A HN 0.927 nan 8.150 nan 0.000 0.492 68 G N 0.401 108.633 108.800 -0.946 0.000 2.921 68 G HA2 0.407 4.366 3.960 -0.003 0.000 0.213 68 G HA3 0.407 4.366 3.960 -0.003 0.000 0.213 68 G C -0.084 174.493 174.900 -0.538 0.000 1.143 68 G CA 0.836 45.124 45.100 -1.354 0.000 0.764 68 G HN 0.937 nan 8.290 nan 0.000 0.542 69 D N -2.614 117.576 120.400 -0.351 0.000 2.725 69 D HA 0.051 4.689 4.640 -0.003 0.000 0.292 69 D C 0.540 176.816 176.300 -0.041 0.000 1.288 69 D CA -0.665 53.270 54.000 -0.107 0.000 0.784 69 D CB 0.479 41.256 40.800 -0.037 0.000 1.308 69 D HN -0.068 nan 8.370 nan 0.000 0.429 70 E N -0.591 119.624 120.200 0.026 0.000 2.150 70 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 70 E C 0.776 177.422 176.600 0.076 0.000 0.985 70 E CA 1.121 57.573 56.400 0.087 0.000 0.814 70 E CB 0.118 29.850 29.700 0.054 0.000 0.752 70 E HN 0.447 nan 8.360 nan 0.000 0.466 71 E N -0.153 120.046 120.200 -0.002 0.000 2.338 71 E HA -0.104 4.244 4.350 -0.003 0.000 0.197 71 E C 1.807 178.325 176.600 -0.138 0.000 1.007 71 E CA 1.181 57.550 56.400 -0.051 0.000 0.849 71 E CB -0.169 29.491 29.700 -0.066 0.000 0.774 71 E HN 0.181 nan 8.360 nan 0.000 0.506 72 T N 0.112 114.564 114.554 -0.170 0.000 2.685 72 T HA -0.229 4.119 4.350 -0.003 0.000 0.268 72 T C 1.176 175.572 174.700 -0.508 0.000 1.034 72 T CA 1.471 63.398 62.100 -0.289 0.000 1.149 72 T CB -0.435 68.205 68.868 -0.379 0.000 0.860 72 T HN 0.290 nan 8.240 nan 0.000 0.449 73 Y N 1.409 121.475 120.300 -0.390 0.000 2.352 73 Y HA -0.104 4.444 4.550 -0.003 0.000 0.292 73 Y C 2.974 178.795 175.900 -0.131 0.000 1.136 73 Y CA 1.325 59.216 58.100 -0.347 0.000 1.227 73 Y CB -0.525 37.842 38.460 -0.156 0.000 0.991 73 Y HN 0.389 nan 8.280 nan 0.000 0.545 74 T N -4.614 109.945 114.554 0.009 0.000 3.033 74 T HA -0.016 4.332 4.350 -0.003 0.000 0.248 74 T C 1.918 176.562 174.700 -0.093 0.000 1.040 74 T CA 0.771 62.868 62.100 -0.005 0.000 1.133 74 T CB -0.883 67.980 68.868 -0.008 0.000 0.895 74 T HN 0.041 nan 8.240 nan 0.000 0.465 75 V N 0.833 120.593 119.914 -0.256 0.000 2.343 75 V HA -0.003 4.115 4.120 -0.003 0.000 0.247 75 V C 1.424 177.242 176.094 -0.461 0.000 1.051 75 V CA 1.356 63.376 62.300 -0.467 0.000 1.036 75 V CB -0.814 30.512 31.823 -0.829 0.000 0.654 75 V HN 0.465 nan 8.190 nan 0.000 0.451 76 F N -0.004 119.958 119.950 0.021 0.000 2.819 76 F HA 0.556 5.082 4.527 -0.002 0.000 0.294 76 F C 1.673 177.620 175.800 0.246 0.000 1.166 76 F CA -0.371 57.712 58.000 0.140 0.000 1.374 76 F CB -1.040 38.096 39.000 0.226 0.000 0.956 76 F HN 0.004 nan 8.300 nan 0.000 0.509 77 A N -0.178 122.797 122.820 0.259 0.000 1.986 77 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 77 A C 2.067 179.799 177.584 0.247 0.000 1.171 77 A CA 2.094 54.286 52.037 0.258 0.000 0.640 77 A CB -0.453 18.633 19.000 0.142 0.000 0.811 77 A HN 0.260 nan 8.150 nan 0.000 0.451 78 D N -0.859 119.670 120.400 0.216 0.000 2.178 78 D HA -0.110 4.528 4.640 -0.003 0.000 0.201 78 D C 1.737 178.137 176.300 0.166 0.000 0.980 78 D CA 1.235 55.333 54.000 0.163 0.000 0.842 78 D CB -0.177 40.717 40.800 0.156 0.000 0.948 78 D HN 0.424 nan 8.370 nan 0.000 0.472 79 L N -1.032 120.333 121.223 0.236 0.000 2.130 79 L HA 0.117 4.456 4.340 -0.003 0.000 0.200 79 L C 1.884 178.793 176.870 0.066 0.000 1.075 79 L CA 1.200 56.127 54.840 0.145 0.000 0.768 79 L CB -0.661 41.477 42.059 0.132 0.000 0.933 79 L HN -0.121 nan 8.230 nan 0.000 0.451 80 F N 0.396 120.422 119.950 0.127 0.000 2.171 80 F HA -0.196 4.330 4.527 -0.002 0.000 0.300 80 F C 2.208 178.100 175.800 0.154 0.000 1.090 80 F CA 1.407 59.498 58.000 0.151 0.000 1.293 80 F CB -0.426 38.696 39.000 0.202 0.000 1.013 80 F HN 0.183 nan 8.300 nan 0.000 0.486 81 D N 0.429 120.999 120.400 0.284 0.000 2.084 81 D HA -0.131 4.507 4.640 -0.003 0.000 0.194 81 D C -0.372 175.959 176.300 0.051 0.000 0.990 81 D CA 1.574 55.696 54.000 0.203 0.000 0.826 81 D CB -1.899 38.988 40.800 0.144 0.000 0.971 81 D HN 0.188 nan 8.370 nan 0.000 0.453 82 P HA -0.029 nan 4.420 nan 0.000 0.221 82 P C 1.788 178.763 177.300 -0.541 0.000 1.150 82 P CA 0.607 63.412 63.100 -0.491 0.000 0.800 82 P CB 0.263 31.402 31.700 -0.934 0.000 0.787 83 V N 0.298 120.029 119.914 -0.305 0.000 2.358 83 V HA -0.193 3.926 4.120 -0.003 0.000 0.246 83 V C 2.672 178.824 176.094 0.098 0.000 1.047 83 V CA 1.440 63.699 62.300 -0.068 0.000 1.035 83 V CB -0.923 30.857 31.823 -0.071 0.000 0.658 83 V HN -0.027 nan 8.190 nan 0.000 0.452 84 I N -0.049 120.628 120.570 0.177 0.000 2.179 84 I HA -0.276 3.893 4.170 -0.003 0.000 0.242 84 I C 2.590 178.926 176.117 0.365 0.000 1.088 84 I CA 1.959 63.475 61.300 0.360 0.000 1.357 84 I CB -0.309 37.930 38.000 0.399 0.000 1.051 84 I HN 0.394 nan 8.210 nan 0.000 0.409 85 E N 0.869 121.213 120.200 0.240 0.000 2.070 85 E HA -0.330 4.018 4.350 -0.003 0.000 0.197 85 E C 2.104 178.813 176.600 0.181 0.000 1.004 85 E CA 1.849 58.375 56.400 0.209 0.000 0.805 85 E CB -0.041 29.717 29.700 0.097 0.000 0.744 85 E HN 0.460 nan 8.360 nan 0.000 0.451 86 E N -0.892 119.393 120.200 0.142 0.000 2.072 86 E HA -0.227 4.122 4.350 -0.003 0.000 0.191 86 E C 1.948 178.641 176.600 0.155 0.000 0.985 86 E CA 1.129 57.631 56.400 0.171 0.000 0.801 86 E CB -0.247 29.601 29.700 0.247 0.000 0.750 86 E HN 0.411 nan 8.360 nan 0.000 0.452 87 Y N 0.102 120.436 120.300 0.057 0.000 2.242 87 Y HA -0.145 4.403 4.550 -0.004 0.000 0.291 87 Y C 1.473 177.265 175.900 -0.180 0.000 1.137 87 Y CA 1.572 59.638 58.100 -0.057 0.000 1.181 87 Y CB 0.213 38.581 38.460 -0.155 0.000 0.989 87 Y HN 0.146 nan 8.280 nan 0.000 0.527 88 H N 0.816 119.994 119.070 0.180 0.000 2.568 88 H HA 0.216 4.771 4.556 -0.002 0.000 0.302 88 H C -0.171 175.211 175.328 0.090 0.000 1.065 88 H CA 0.317 56.431 56.048 0.109 0.000 1.140 88 H CB -0.849 29.008 29.762 0.158 0.000 1.474 88 H HN 0.498 nan 8.280 nan 0.000 0.545 89 N N 0.107 118.870 118.700 0.105 0.000 2.758 89 N HA -0.207 4.531 4.740 -0.003 0.000 0.248 89 N C 0.861 176.449 175.510 0.131 0.000 1.076 89 N CA 0.481 53.579 53.050 0.080 0.000 0.696 89 N CB -1.001 37.512 38.487 0.043 0.000 0.979 89 N HN 0.671 nan 8.380 nan 0.000 0.550 90 G N -1.145 107.755 108.800 0.166 0.000 2.148 90 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.203 90 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.203 90 G C -0.095 174.909 174.900 0.174 0.000 0.993 90 G CA -0.213 44.972 45.100 0.141 0.000 0.661 90 G HN 0.454 nan 8.290 nan 0.000 0.518 91 F N 3.064 123.080 119.950 0.110 0.000 2.502 91 F HA 0.553 5.078 4.527 -0.003 0.000 0.371 91 F C 0.886 176.753 175.800 0.112 0.000 1.083 91 F CA -0.049 58.011 58.000 0.099 0.000 1.174 91 F CB 0.381 39.432 39.000 0.085 0.000 1.096 91 F HN 0.078 nan 8.300 nan 0.000 0.545 92 K N 5.722 125.919 120.400 -0.338 0.000 2.090 92 K HA 0.191 4.510 4.320 -0.003 0.000 0.249 92 K C 1.098 177.629 176.600 -0.115 0.000 0.995 92 K CA -0.728 55.467 56.287 -0.153 0.000 0.914 92 K CB 1.244 33.660 32.500 -0.140 0.000 1.057 92 K HN 0.638 nan 8.250 nan 0.000 0.462 93 K N -0.599 119.795 120.400 -0.011 0.000 2.280 93 K HA -0.120 4.198 4.320 -0.003 0.000 0.202 93 K C 1.200 177.676 176.600 -0.207 0.000 1.047 93 K CA 1.783 58.048 56.287 -0.036 0.000 0.942 93 K CB -0.234 32.237 32.500 -0.047 0.000 0.739 93 K HN 0.639 nan 8.250 nan 0.000 0.457 94 T N -1.771 112.694 114.554 -0.148 0.000 3.081 94 T HA 0.060 4.408 4.350 -0.003 0.000 0.250 94 T C 0.137 174.754 174.700 -0.138 0.000 1.100 94 T CA -0.360 61.657 62.100 -0.139 0.000 1.038 94 T CB -0.069 68.740 68.868 -0.097 0.000 0.962 94 T HN 0.029 nan 8.240 nan 0.000 0.516 95 D N 2.598 122.847 120.400 -0.252 0.000 2.313 95 D HA 0.388 5.026 4.640 -0.003 0.000 0.247 95 D C -0.228 175.998 176.300 -0.124 0.000 1.094 95 D CA -0.142 53.636 54.000 -0.369 0.000 0.925 95 D CB 0.654 40.894 40.800 -0.934 0.000 1.188 95 D HN 0.187 nan 8.370 nan 0.000 0.430 96 N N 0.231 118.970 118.700 0.064 0.000 2.238 96 N HA 0.148 4.886 4.740 -0.003 0.000 0.302 96 N C -0.951 174.760 175.510 0.334 0.000 1.072 96 N CA -0.569 52.650 53.050 0.282 0.000 0.792 96 N CB 1.665 40.255 38.487 0.171 0.000 1.425 96 N HN 0.406 nan 8.380 nan 0.000 0.478 97 H N 0.611 119.823 119.070 0.237 0.000 2.548 97 H HA 0.313 4.867 4.556 -0.003 0.000 0.331 97 H C -0.674 174.663 175.328 0.014 0.000 1.093 97 H CA 0.137 56.238 56.048 0.088 0.000 1.367 97 H CB 0.722 30.398 29.762 -0.143 0.000 1.455 97 H HN 0.228 nan 8.280 nan 0.000 0.519 98 K N 3.630 123.659 120.400 -0.619 0.000 2.244 98 K HA 0.286 4.604 4.320 -0.003 0.000 0.260 98 K C -0.744 175.585 176.600 -0.453 0.000 0.951 98 K CA -0.808 55.259 56.287 -0.367 0.000 0.826 98 K CB 1.824 34.211 32.500 -0.189 0.000 1.108 98 K HN 0.571 nan 8.250 nan 0.000 0.433 99 T N 1.807 116.277 114.554 -0.141 0.000 2.837 99 T HA 0.185 4.533 4.350 -0.003 0.000 0.285 99 T C -0.947 173.791 174.700 0.062 0.000 0.984 99 T CA -0.273 61.853 62.100 0.043 0.000 1.049 99 T CB 0.663 69.576 68.868 0.075 0.000 0.947 99 T HN 0.456 nan 8.240 nan 0.000 0.472 100 D N 2.920 123.396 120.400 0.126 0.000 2.478 100 D HA 0.246 4.884 4.640 -0.003 0.000 0.240 100 D C -0.362 176.076 176.300 0.230 0.000 1.364 100 D CA -0.484 53.596 54.000 0.133 0.000 0.987 100 D CB 0.898 41.742 40.800 0.075 0.000 1.328 100 D HN 0.332 nan 8.370 nan 0.000 0.584 101 L N 2.484 123.858 121.223 0.251 0.000 2.872 101 L HA 0.247 4.585 4.340 -0.003 0.000 0.245 101 L C 0.391 177.446 176.870 0.310 0.000 1.211 101 L CA -0.260 54.784 54.840 0.339 0.000 1.013 101 L CB 0.385 42.585 42.059 0.235 0.000 1.326 101 L HN 0.282 nan 8.230 nan 0.000 0.525 102 D N 0.956 121.510 120.400 0.257 0.000 2.359 102 D HA 0.120 4.758 4.640 -0.003 0.000 0.250 102 D C 1.179 177.646 176.300 0.279 0.000 1.264 102 D CA 0.150 54.270 54.000 0.201 0.000 0.911 102 D CB 1.579 42.454 40.800 0.125 0.000 1.056 102 D HN 0.243 nan 8.370 nan 0.000 0.499 103 A N 3.026 126.031 122.820 0.308 0.000 2.070 103 A HA -0.162 4.156 4.320 -0.003 0.000 0.220 103 A C 2.122 179.833 177.584 0.212 0.000 1.159 103 A CA 1.561 53.830 52.037 0.387 0.000 0.656 103 A CB -0.416 18.737 19.000 0.256 0.000 0.800 103 A HN 0.592 nan 8.150 nan 0.000 0.453 104 S N -0.252 115.530 115.700 0.137 0.000 2.507 104 S HA -0.083 4.386 4.470 -0.003 0.000 0.235 104 S C 1.413 176.055 174.600 0.070 0.000 0.988 104 S CA 1.268 59.521 58.200 0.088 0.000 0.944 104 S CB -0.300 62.938 63.200 0.064 0.000 0.762 104 S HN 0.627 nan 8.310 nan 0.000 0.526 105 K N 0.359 120.804 120.400 0.075 0.000 2.444 105 K HA 0.270 4.588 4.320 -0.003 0.000 0.193 105 K C -0.251 176.350 176.600 0.002 0.000 1.024 105 K CA -0.106 56.203 56.287 0.037 0.000 1.077 105 K CB 0.111 32.632 32.500 0.035 0.000 0.833 105 K HN 0.367 nan 8.250 nan 0.000 0.517 106 I N 2.245 122.820 120.570 0.008 0.000 2.441 106 I HA 0.079 4.247 4.170 -0.003 0.000 0.287 106 I C 0.538 176.646 176.117 -0.014 0.000 1.049 106 I CA -0.716 60.554 61.300 -0.050 0.000 1.381 106 I CB 0.508 38.475 38.000 -0.055 0.000 1.409 106 I HN 0.026 nan 8.210 nan 0.000 0.523 107 L N 5.981 127.185 121.223 -0.031 0.000 2.525 107 L HA -0.056 4.283 4.340 -0.003 0.000 0.278 107 L C 1.179 178.049 176.870 0.001 0.000 1.218 107 L CA -0.044 54.789 54.840 -0.013 0.000 0.878 107 L CB 0.184 42.231 42.059 -0.020 0.000 1.127 107 L HN 0.618 nan 8.230 nan 0.000 0.492 108 D N -0.529 119.877 120.400 0.010 0.000 2.340 108 D HA -0.016 4.622 4.640 -0.003 0.000 0.220 108 D C 0.016 176.326 176.300 0.016 0.000 1.039 108 D CA -0.366 53.645 54.000 0.018 0.000 0.866 108 D CB -0.329 40.484 40.800 0.022 0.000 0.913 108 D HN 0.399 nan 8.370 nan 0.000 0.523 109 D N 0.198 120.603 120.400 0.009 0.000 2.571 109 D HA 0.079 4.718 4.640 -0.003 0.000 0.231 109 D C -0.220 176.090 176.300 0.017 0.000 1.133 109 D CA 0.218 54.224 54.000 0.010 0.000 0.862 109 D CB 1.181 41.982 40.800 0.003 0.000 1.179 109 D HN -0.077 nan 8.370 nan 0.000 0.474 110 V N 3.745 123.672 119.914 0.022 0.000 2.370 110 V HA 0.199 4.318 4.120 -0.003 0.000 0.279 110 V C 0.390 176.505 176.094 0.034 0.000 1.029 110 V CA -0.809 61.509 62.300 0.030 0.000 0.870 110 V CB 0.977 32.819 31.823 0.033 0.000 0.984 110 V HN 0.391 nan 8.190 nan 0.000 0.451 111 L N 3.369 124.615 121.223 0.039 0.000 2.426 111 L HA 0.245 4.583 4.340 -0.003 0.000 0.271 111 L C 0.805 177.717 176.870 0.069 0.000 1.169 111 L CA -0.270 54.597 54.840 0.046 0.000 0.836 111 L CB 0.278 42.368 42.059 0.053 0.000 1.112 111 L HN 0.598 nan 8.230 nan 0.000 0.465 112 D N 4.937 125.385 120.400 0.081 0.000 2.570 112 D HA -0.062 4.576 4.640 -0.003 0.000 0.243 112 D C -1.399 175.001 176.300 0.167 0.000 1.171 112 D CA -1.084 52.996 54.000 0.133 0.000 0.879 112 D CB 1.014 41.918 40.800 0.173 0.000 1.143 112 D HN 0.268 nan 8.370 nan 0.000 0.511 113 P HA -0.091 nan 4.420 nan 0.000 0.226 113 P C 0.939 178.282 177.300 0.071 0.000 1.153 113 P CA 0.631 63.783 63.100 0.087 0.000 0.777 113 P CB 0.148 31.883 31.700 0.058 0.000 0.794 114 A N -1.096 121.776 122.820 0.086 0.000 2.019 114 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 114 A C 1.726 179.178 177.584 -0.221 0.000 1.164 114 A CA 1.233 53.238 52.037 -0.052 0.000 0.644 114 A CB -1.322 17.654 19.000 -0.039 0.000 0.805 114 A HN 0.203 nan 8.150 nan 0.000 0.449 115 Y N -2.024 118.300 120.300 0.040 0.000 2.581 115 Y HA 0.268 4.816 4.550 -0.003 0.000 0.271 115 Y C 0.412 176.350 175.900 0.064 0.000 1.100 115 Y CA -0.117 58.014 58.100 0.051 0.000 1.281 115 Y CB 0.715 39.203 38.460 0.047 0.000 1.237 115 Y HN -0.046 nan 8.280 nan 0.000 0.514 116 V N 2.136 122.169 119.914 0.198 0.000 2.333 116 V HA 0.105 4.223 4.120 -0.003 0.000 0.274 116 V C 0.769 176.925 176.094 0.104 0.000 1.028 116 V CA -0.280 62.109 62.300 0.148 0.000 0.851 116 V CB 1.033 32.932 31.823 0.127 0.000 1.000 116 V HN 0.302 nan 8.190 nan 0.000 0.456 117 I N 3.002 123.637 120.570 0.107 0.000 2.333 117 I HA -0.009 4.159 4.170 -0.003 0.000 0.246 117 I C 1.015 177.158 176.117 0.044 0.000 1.106 117 I CA 1.009 62.355 61.300 0.076 0.000 1.411 117 I CB 0.249 38.312 38.000 0.106 0.000 1.082 117 I HN 0.780 nan 8.210 nan 0.000 0.420 118 S N -1.537 114.184 115.700 0.034 0.000 2.615 118 S HA 0.631 5.099 4.470 -0.003 0.000 0.269 118 S C -0.735 173.857 174.600 -0.014 0.000 1.161 118 S CA -0.798 57.386 58.200 -0.026 0.000 0.817 118 S CB 2.314 65.433 63.200 -0.134 0.000 1.131 118 S HN -0.051 nan 8.310 nan 0.000 0.467 119 S N 0.219 115.908 115.700 -0.018 0.000 2.548 119 S HA 0.805 5.273 4.470 -0.003 0.000 0.276 119 S C -1.024 173.569 174.600 -0.013 0.000 1.129 119 S CA -0.824 57.377 58.200 0.001 0.000 0.931 119 S CB 1.855 65.068 63.200 0.023 0.000 1.068 119 S HN 0.839 nan 8.310 nan 0.000 0.480 120 R N 1.557 122.043 120.500 -0.023 0.000 2.668 120 R HA 0.759 5.097 4.340 -0.003 0.000 0.272 120 R C -2.261 173.987 176.300 -0.086 0.000 1.019 120 R CA -0.509 55.566 56.100 -0.041 0.000 0.894 120 R CB 1.452 31.724 30.300 -0.048 0.000 1.228 120 R HN 0.482 nan 8.270 nan 0.000 0.460 121 V N 3.665 123.483 119.914 -0.160 0.000 2.623 121 V HA 0.575 4.693 4.120 -0.003 0.000 0.304 121 V C -0.685 175.193 176.094 -0.359 0.000 1.054 121 V CA -0.781 61.307 62.300 -0.352 0.000 0.882 121 V CB 1.849 33.274 31.823 -0.662 0.000 1.002 121 V HN 0.715 nan 8.190 nan 0.000 0.424 122 R N 2.198 122.555 120.500 -0.238 0.000 2.686 122 R HA 0.815 5.153 4.340 -0.003 0.000 0.286 122 R C -0.986 175.323 176.300 0.016 0.000 0.969 122 R CA -0.136 55.912 56.100 -0.087 0.000 0.898 122 R CB 2.423 32.655 30.300 -0.113 0.000 1.183 122 R HN 0.789 nan 8.270 nan 0.000 0.456 123 T N 0.761 115.396 114.554 0.135 0.000 2.778 123 T HA 0.732 5.080 4.350 -0.003 0.000 0.293 123 T C -1.123 173.524 174.700 -0.088 0.000 1.144 123 T CA -0.486 61.649 62.100 0.058 0.000 1.010 123 T CB 1.673 70.650 68.868 0.180 0.000 1.325 123 T HN 0.734 nan 8.240 nan 0.000 0.515 124 G N 1.122 109.829 108.800 -0.155 0.000 2.563 124 G HA2 0.739 4.697 3.960 -0.003 0.000 0.302 124 G HA3 0.739 4.697 3.960 -0.003 0.000 0.302 124 G C -1.619 173.083 174.900 -0.331 0.000 1.301 124 G CA -0.629 44.353 45.100 -0.196 0.000 0.965 124 G HN 0.601 nan 8.290 nan 0.000 0.480 125 R N 0.670 120.952 120.500 -0.363 0.000 2.725 125 R HA 0.455 4.794 4.340 -0.003 0.000 0.277 125 R C -1.067 175.104 176.300 -0.215 0.000 0.987 125 R CA -0.891 54.927 56.100 -0.470 0.000 0.901 125 R CB 2.351 32.008 30.300 -1.070 0.000 1.207 125 R HN 0.605 nan 8.270 nan 0.000 0.463 126 N N 1.282 119.915 118.700 -0.111 0.000 2.402 126 N HA 0.454 5.193 4.740 -0.003 0.000 0.294 126 N C -0.432 175.248 175.510 0.283 0.000 1.203 126 N CA -0.718 52.324 53.050 -0.015 0.000 0.838 126 N CB 1.673 39.986 38.487 -0.291 0.000 1.306 126 N HN 0.299 nan 8.380 nan 0.000 0.510 127 I N 1.299 122.185 120.570 0.526 0.000 2.325 127 I HA 0.214 4.382 4.170 -0.003 0.000 0.291 127 I C 1.184 177.449 176.117 0.247 0.000 1.019 127 I CA -0.414 61.096 61.300 0.351 0.000 1.302 127 I CB 0.218 38.356 38.000 0.230 0.000 1.401 127 I HN 0.365 nan 8.210 nan 0.000 0.485 128 R N 4.560 125.170 120.500 0.184 0.000 2.583 128 R HA 0.293 4.631 4.340 -0.003 0.000 0.274 128 R C 0.604 176.962 176.300 0.096 0.000 0.998 128 R CA 1.146 57.320 56.100 0.124 0.000 1.081 128 R CB 0.184 30.539 30.300 0.093 0.000 0.940 128 R HN 0.963 nan 8.270 nan 0.000 0.413 132 L N 1.327 122.606 121.223 0.093 0.000 2.454 132 L HA 0.380 4.718 4.340 -0.003 0.000 0.256 132 L C 2.117 179.035 176.870 0.079 0.000 1.136 132 L CA 0.027 54.882 54.840 0.026 0.000 0.804 132 L CB 1.242 43.239 42.059 -0.104 0.000 1.181 132 L HN 1.104 nan 8.230 nan 0.000 0.469 133 S N -0.340 115.404 115.700 0.073 0.000 2.407 133 S HA -0.108 4.360 4.470 -0.003 0.000 0.235 133 S C -0.935 173.725 174.600 0.100 0.000 1.036 133 S CA 1.119 59.387 58.200 0.113 0.000 1.013 133 S CB -1.529 61.733 63.200 0.103 0.000 0.820 133 S HN 0.620 nan 8.310 nan 0.000 0.476 134 P HA 0.028 nan 4.420 nan 0.000 0.230 134 P C 0.804 178.265 177.300 0.268 0.000 1.158 134 P CA 1.248 64.431 63.100 0.138 0.000 0.769 134 P CB -0.040 31.745 31.700 0.143 0.000 0.807 135 H N -2.446 116.657 119.070 0.056 0.000 3.583 135 H HA 0.206 4.760 4.556 -0.003 0.000 0.251 135 H C 0.230 175.607 175.328 0.082 0.000 1.060 135 H CA -0.134 55.968 56.048 0.090 0.000 1.159 135 H CB -0.018 29.715 29.762 -0.048 0.000 1.496 135 H HN -0.258 nan 8.280 nan 0.000 0.540 136 V N 2.665 122.618 119.914 0.066 0.000 2.788 136 V HA 0.069 4.187 4.120 -0.003 0.000 0.307 136 V C 0.778 176.860 176.094 -0.020 0.000 1.069 136 V CA 0.362 62.667 62.300 0.010 0.000 1.173 136 V CB -0.274 31.606 31.823 0.096 0.000 0.925 136 V HN 0.670 nan 8.190 nan 0.000 0.492 137 C N 6.165 125.434 119.300 -0.052 0.000 2.328 137 C HA 0.560 5.019 4.460 -0.003 0.000 0.378 137 C C 1.750 176.739 174.990 -0.001 0.000 1.249 137 C CA -0.768 58.233 59.018 -0.028 0.000 2.204 137 C CB 0.771 28.482 27.740 -0.048 0.000 2.218 137 C HN 0.981 nan 8.230 nan 0.000 0.564 138 R N 0.830 121.335 120.500 0.009 0.000 2.096 138 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 138 R C 2.525 178.827 176.300 0.003 0.000 1.127 138 R CA 2.067 58.176 56.100 0.015 0.000 0.968 138 R CB -0.354 29.956 30.300 0.017 0.000 0.861 138 R HN 0.968 nan 8.270 nan 0.000 0.440 139 S N 0.860 116.558 115.700 -0.004 0.000 2.356 139 S HA -0.157 4.311 4.470 -0.003 0.000 0.223 139 S C 1.770 176.358 174.600 -0.020 0.000 1.032 139 S CA 1.005 59.199 58.200 -0.010 0.000 1.005 139 S CB -0.299 62.895 63.200 -0.010 0.000 0.867 139 S HN 0.340 nan 8.310 nan 0.000 0.449 140 E N 1.222 121.406 120.200 -0.026 0.000 2.058 140 E HA -0.180 4.169 4.350 -0.003 0.000 0.194 140 E C 2.410 178.972 176.600 -0.063 0.000 0.997 140 E CA 1.162 57.535 56.400 -0.044 0.000 0.801 140 E CB -0.208 29.468 29.700 -0.042 0.000 0.746 140 E HN 0.517 nan 8.360 nan 0.000 0.450 141 R N 0.985 121.463 120.500 -0.036 0.000 2.075 141 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 141 R C 2.292 178.578 176.300 -0.022 0.000 1.126 141 R CA 1.244 57.326 56.100 -0.030 0.000 0.963 141 R CB 0.024 30.340 30.300 0.027 0.000 0.858 141 R HN 0.043 nan 8.270 nan 0.000 0.435 142 R N -0.196 120.299 120.500 -0.009 0.000 2.105 142 R HA -0.120 4.218 4.340 -0.003 0.000 0.239 142 R C 2.282 178.568 176.300 -0.023 0.000 1.135 142 R CA 1.548 57.645 56.100 -0.006 0.000 0.967 142 R CB -0.326 29.973 30.300 -0.000 0.000 0.861 142 R HN 0.253 nan 8.270 nan 0.000 0.442 143 A N 0.953 123.751 122.820 -0.036 0.000 1.930 143 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 143 A C 2.122 179.669 177.584 -0.061 0.000 1.175 143 A CA 1.017 53.028 52.037 -0.043 0.000 0.627 143 A CB -0.360 18.615 19.000 -0.042 0.000 0.815 143 A HN 0.162 nan 8.150 nan 0.000 0.443 144 I N -0.484 120.031 120.570 -0.092 0.000 2.127 144 I HA -0.287 3.882 4.170 -0.003 0.000 0.241 144 I C 2.561 178.635 176.117 -0.072 0.000 1.075 144 I CA 1.886 63.116 61.300 -0.117 0.000 1.334 144 I CB -0.306 37.545 38.000 -0.248 0.000 1.040 144 I HN 0.511 nan 8.210 nan 0.000 0.405 145 E N 1.402 121.576 120.200 -0.043 0.000 2.058 145 E HA -0.254 4.095 4.350 -0.003 0.000 0.194 145 E C 1.461 177.999 176.600 -0.104 0.000 0.997 145 E CA 1.030 57.410 56.400 -0.033 0.000 0.801 145 E CB 0.054 29.774 29.700 0.034 0.000 0.746 145 E HN 0.267 nan 8.360 nan 0.000 0.450 149 S N 0.631 116.109 115.700 -0.369 0.000 2.382 149 S HA -0.180 4.288 4.470 -0.003 0.000 0.228 149 S C 1.490 175.857 174.600 -0.388 0.000 1.027 149 S CA 1.993 59.845 58.200 -0.579 0.000 0.991 149 S CB -0.251 62.350 63.200 -0.998 0.000 0.823 149 S HN 0.710 nan 8.310 nan 0.000 0.469 150 E N 1.782 121.815 120.200 -0.278 0.000 2.051 150 E HA -0.046 4.302 4.350 -0.003 0.000 0.192 150 E C 2.522 178.829 176.600 -0.488 0.000 0.991 150 E CA 1.011 57.274 56.400 -0.228 0.000 0.799 150 E CB -0.466 29.203 29.700 -0.052 0.000 0.748 150 E HN 0.698 nan 8.360 nan 0.000 0.449 151 A N 1.375 123.859 122.820 -0.559 0.000 1.883 151 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 151 A C 2.221 179.448 177.584 -0.596 0.000 1.186 151 A CA 1.253 52.814 52.037 -0.794 0.000 0.624 151 A CB -0.766 18.044 19.000 -0.317 0.000 0.822 151 A HN 0.140 nan 8.150 nan 0.000 0.444 152 L N -0.405 120.473 121.223 -0.575 0.000 2.083 152 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 152 L C 2.009 178.631 176.870 -0.414 0.000 1.083 152 L CA 1.089 55.436 54.840 -0.821 0.000 0.752 152 L CB -0.558 40.616 42.059 -1.475 0.000 0.899 152 L HN 0.341 nan 8.230 nan 0.000 0.433 153 N N -0.573 117.984 118.700 -0.238 0.000 2.459 153 N HA -0.118 4.620 4.740 -0.003 0.000 0.181 153 N C 2.027 177.514 175.510 -0.039 0.000 1.046 153 N CA 1.313 54.360 53.050 -0.005 0.000 0.904 153 N CB -0.050 38.422 38.487 -0.025 0.000 0.964 153 N HN 0.353 nan 8.380 nan 0.000 0.444 154 S N -0.355 115.240 115.700 -0.175 0.000 2.470 154 S HA 0.099 4.568 4.470 -0.003 0.000 0.225 154 S C 0.850 175.424 174.600 -0.043 0.000 1.006 154 S CA -0.206 57.922 58.200 -0.121 0.000 0.934 154 S CB -0.183 62.865 63.200 -0.253 0.000 0.778 154 S HN 0.108 nan 8.310 nan 0.000 0.517 155 L N 2.022 123.223 121.223 -0.037 0.000 2.483 155 L HA 0.528 4.867 4.340 -0.003 0.000 0.276 155 L C 0.643 177.564 176.870 0.085 0.000 1.213 155 L CA -0.077 54.780 54.840 0.028 0.000 0.843 155 L CB 0.457 42.556 42.059 0.067 0.000 1.107 155 L HN 0.417 nan 8.230 nan 0.000 0.487 156 A N 2.138 124.997 122.820 0.064 0.000 2.486 156 A HA 0.901 5.220 4.320 -0.003 0.000 0.277 156 A C 0.219 177.837 177.584 0.056 0.000 1.282 156 A CA 0.073 52.148 52.037 0.063 0.000 0.784 156 A CB 0.804 19.827 19.000 0.039 0.000 1.350 156 A HN 1.164 nan 8.150 nan 0.000 0.454 157 A N 0.138 122.985 122.820 0.045 0.000 5.391 157 A HA -0.311 4.007 4.320 -0.003 0.000 0.315 157 A C 1.351 178.963 177.584 0.047 0.000 1.874 157 A CA 2.333 54.392 52.037 0.036 0.000 0.714 157 A CB -2.189 16.823 19.000 0.021 0.000 1.335 157 A HN 2.025 nan 8.150 nan 0.000 0.382 158 D N 0.462 120.882 120.400 0.034 0.000 2.310 158 D HA -0.005 4.633 4.640 -0.003 0.000 0.212 158 D C 1.423 177.763 176.300 0.067 0.000 0.965 158 D CA 1.722 55.746 54.000 0.040 0.000 0.879 158 D CB -0.449 40.362 40.800 0.019 0.000 0.921 158 D HN 0.614 nan 8.370 nan 0.000 0.510 159 L N -0.837 120.433 121.223 0.079 0.000 2.607 159 L HA 0.150 4.488 4.340 -0.003 0.000 0.228 159 L C 0.870 177.923 176.870 0.306 0.000 1.123 159 L CA -0.550 54.396 54.840 0.176 0.000 0.890 159 L CB -0.102 42.003 42.059 0.077 0.000 1.103 159 L HN -0.152 nan 8.230 nan 0.000 0.468 160 K N 1.469 121.983 120.400 0.189 0.000 2.448 160 K HA 0.369 4.688 4.320 -0.003 0.000 0.278 160 K C 0.195 176.895 176.600 0.167 0.000 1.009 160 K CA 0.525 56.925 56.287 0.189 0.000 0.995 160 K CB 0.754 33.314 32.500 0.101 0.000 0.917 160 K HN 0.103 nan 8.250 nan 0.000 0.481 161 G N 2.514 111.434 108.800 0.201 0.000 2.772 161 G HA2 0.443 4.401 3.960 -0.003 0.000 0.284 161 G HA3 0.443 4.401 3.960 -0.003 0.000 0.284 161 G C -1.539 173.233 174.900 -0.213 0.000 1.217 161 G CA -0.634 44.350 45.100 -0.193 0.000 0.831 161 G HN 0.592 nan 8.290 nan 0.000 0.523 162 K N -1.014 118.995 120.400 -0.652 0.000 2.523 162 K HA 0.510 4.828 4.320 -0.003 0.000 0.257 162 K C -2.163 174.149 176.600 -0.480 0.000 0.932 162 K CA -0.790 55.240 56.287 -0.429 0.000 0.812 162 K CB 2.517 34.701 32.500 -0.526 0.000 1.326 162 K HN 0.463 nan 8.250 nan 0.000 0.433 163 Y N 3.085 123.243 120.300 -0.236 0.000 2.320 163 Y HA 0.371 4.919 4.550 -0.003 0.000 0.334 163 Y C -1.588 174.121 175.900 -0.319 0.000 1.055 163 Y CA -0.372 57.718 58.100 -0.016 0.000 1.143 163 Y CB 0.706 39.255 38.460 0.148 0.000 1.193 163 Y HN 0.455 nan 8.280 nan 0.000 0.477 164 Y N 3.943 123.873 120.300 -0.618 0.000 2.388 164 Y HA 0.296 4.845 4.550 -0.003 0.000 0.328 164 Y C 0.367 175.824 175.900 -0.738 0.000 0.963 164 Y CA -0.746 57.048 58.100 -0.510 0.000 1.240 164 Y CB 1.443 39.766 38.460 -0.230 0.000 1.118 164 Y HN 0.597 nan 8.280 nan 0.000 0.484 165 S N 4.006 119.416 115.700 -0.484 0.000 2.576 165 S HA 0.429 4.897 4.470 -0.003 0.000 0.276 165 S C 0.036 174.543 174.600 -0.155 0.000 1.339 165 S CA -0.539 57.494 58.200 -0.279 0.000 1.039 165 S CB 0.304 63.471 63.200 -0.056 0.000 0.902 165 S HN 0.619 nan 8.310 nan 0.000 0.516 171 E N 0.007 120.191 120.200 -0.027 0.000 2.204 171 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 171 E C 1.389 177.965 176.600 -0.039 0.000 0.990 171 E CA 0.749 57.129 56.400 -0.034 0.000 0.821 171 E CB 0.011 29.694 29.700 -0.027 0.000 0.750 171 E HN 0.365 nan 8.360 nan 0.000 0.477 172 K N 0.670 121.051 120.400 -0.032 0.000 2.026 172 K HA -0.061 4.257 4.320 -0.003 0.000 0.208 172 K C 2.036 178.606 176.600 -0.051 0.000 1.048 172 K CA 1.319 57.585 56.287 -0.035 0.000 0.929 172 K CB -0.511 31.977 32.500 -0.020 0.000 0.713 172 K HN 0.089 nan 8.250 nan 0.000 0.439 173 T N 0.859 115.384 114.554 -0.048 0.000 2.857 173 T HA -0.108 4.240 4.350 -0.003 0.000 0.266 173 T C 1.904 176.526 174.700 -0.130 0.000 1.048 173 T CA 1.194 63.244 62.100 -0.083 0.000 1.139 173 T CB -0.029 68.813 68.868 -0.043 0.000 0.874 173 T HN 0.355 nan 8.240 nan 0.000 0.455 174 Q N 0.556 120.296 119.800 -0.100 0.000 2.084 174 Q HA -0.209 4.129 4.340 -0.003 0.000 0.202 174 Q C 2.444 178.380 176.000 -0.105 0.000 0.978 174 Q CA 1.503 57.243 55.803 -0.106 0.000 0.844 174 Q CB -0.086 28.604 28.738 -0.080 0.000 0.898 174 Q HN 0.337 nan 8.270 nan 0.000 0.426 175 Q N 0.044 119.790 119.800 -0.090 0.000 2.079 175 Q HA -0.227 4.111 4.340 -0.003 0.000 0.200 175 Q C 1.848 177.776 176.000 -0.120 0.000 0.974 175 Q CA 1.928 57.677 55.803 -0.089 0.000 0.840 175 Q CB -0.167 28.528 28.738 -0.071 0.000 0.898 175 Q HN 0.321 nan 8.270 nan 0.000 0.430 176 Q N -0.146 119.574 119.800 -0.133 0.000 2.050 176 Q HA -0.086 4.252 4.340 -0.003 0.000 0.202 176 Q C 1.863 177.724 176.000 -0.232 0.000 0.980 176 Q CA 1.762 57.463 55.803 -0.169 0.000 0.840 176 Q CB -0.375 28.274 28.738 -0.147 0.000 0.898 176 Q HN 0.543 nan 8.270 nan 0.000 0.424 177 L N -0.411 120.685 121.223 -0.213 0.000 2.141 177 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 177 L C 2.380 179.165 176.870 -0.142 0.000 1.094 177 L CA 0.783 55.512 54.840 -0.184 0.000 0.763 177 L CB -0.401 41.572 42.059 -0.143 0.000 0.908 177 L HN 0.261 nan 8.230 nan 0.000 0.437 178 I N -0.053 120.445 120.570 -0.120 0.000 2.179 178 I HA -0.294 3.875 4.170 -0.003 0.000 0.242 178 I C 2.097 178.142 176.117 -0.119 0.000 1.088 178 I CA 1.254 62.515 61.300 -0.066 0.000 1.357 178 I CB -0.325 37.640 38.000 -0.057 0.000 1.051 178 I HN 0.266 nan 8.210 nan 0.000 0.409 179 D N 0.745 121.023 120.400 -0.204 0.000 2.182 179 D HA -0.190 4.448 4.640 -0.003 0.000 0.201 179 D C 1.526 177.507 176.300 -0.532 0.000 0.986 179 D CA 1.235 55.051 54.000 -0.306 0.000 0.847 179 D CB -0.395 40.258 40.800 -0.244 0.000 0.942 179 D HN 0.324 nan 8.370 nan 0.000 0.467 180 D N -0.195 119.852 120.400 -0.588 0.000 2.363 180 D HA -0.072 4.566 4.640 -0.003 0.000 0.226 180 D C 0.118 176.040 176.300 -0.630 0.000 1.020 180 D CA 0.312 53.757 54.000 -0.924 0.000 0.892 180 D CB -0.024 39.739 40.800 -1.730 0.000 0.900 180 D HN 0.269 nan 8.370 nan 0.000 0.531 181 H N -1.232 117.737 119.070 -0.169 0.000 2.791 181 H HA -0.195 4.359 4.556 -0.003 0.000 0.302 181 H C 0.655 176.228 175.328 0.409 0.000 1.198 181 H CA 0.239 56.342 56.048 0.090 0.000 1.145 181 H CB -1.957 27.867 29.762 0.104 0.000 1.385 181 H HN 0.219 nan 8.280 nan 0.000 0.409 182 F N -0.515 119.532 119.950 0.161 0.000 2.582 182 F HA 0.210 4.735 4.527 -0.003 0.000 0.290 182 F C 1.676 177.640 175.800 0.273 0.000 1.115 182 F CA -0.073 58.059 58.000 0.220 0.000 1.445 182 F CB 0.377 39.404 39.000 0.044 0.000 1.126 182 F HN 0.082 nan 8.300 nan 0.000 0.574 183 L N 1.938 123.317 121.223 0.260 0.000 2.331 183 L HA 0.149 4.488 4.340 -0.003 0.000 0.278 183 L C -0.116 176.649 176.870 -0.175 0.000 1.106 183 L CA -0.586 54.224 54.840 -0.050 0.000 0.824 183 L CB 0.643 42.625 42.059 -0.128 0.000 1.142 183 L HN -0.058 nan 8.230 nan 0.000 0.443 184 F N 0.796 120.380 119.950 -0.610 0.000 2.378 184 F HA 0.344 4.869 4.527 -0.004 0.000 0.319 184 F C 0.444 175.970 175.800 -0.456 0.000 1.155 184 F CA -1.342 56.146 58.000 -0.854 0.000 1.157 184 F CB 0.016 38.011 39.000 -1.674 0.000 1.252 184 F HN 0.324 nan 8.300 nan 0.000 0.550 185 D N 1.541 121.854 120.400 -0.144 0.000 2.443 185 D HA 0.099 4.737 4.640 -0.003 0.000 0.239 185 D C 0.323 176.429 176.300 -0.325 0.000 1.136 185 D CA 0.161 54.038 54.000 -0.205 0.000 0.879 185 D CB 0.560 41.251 40.800 -0.182 0.000 1.195 185 D HN 0.497 nan 8.370 nan 0.000 0.443 186 R N 2.344 122.575 120.500 -0.449 0.000 2.827 186 R HA 0.153 4.492 4.340 -0.003 0.000 0.269 186 R C -1.804 174.062 176.300 -0.724 0.000 1.048 186 R CA -0.883 54.694 56.100 -0.873 0.000 1.173 186 R CB 0.063 29.959 30.300 -0.673 0.000 1.070 186 R HN 0.289 nan 8.270 nan 0.000 0.498 187 P HA 0.048 nan 4.420 nan 0.000 0.208 187 P C 0.470 177.607 177.300 -0.271 0.000 1.863 187 P CA -0.039 62.673 63.100 -0.647 0.000 1.037 187 P CB 0.422 31.816 31.700 -0.510 0.000 1.881 188 V N -0.222 119.563 119.914 -0.216 0.000 3.354 188 V HA 0.052 4.170 4.120 -0.003 0.000 0.258 188 V C 1.031 177.138 176.094 0.022 0.000 1.159 188 V CA 0.542 62.796 62.300 -0.076 0.000 1.125 188 V CB -0.962 30.809 31.823 -0.085 0.000 0.774 188 V HN 0.356 nan 8.190 nan 0.000 0.464 189 S N 0.733 116.466 115.700 0.056 0.000 2.573 189 S HA 0.199 4.667 4.470 -0.003 0.000 0.277 189 S C 0.997 175.760 174.600 0.272 0.000 1.346 189 S CA -0.002 58.303 58.200 0.175 0.000 1.034 189 S CB 0.698 64.038 63.200 0.234 0.000 0.879 189 S HN 0.553 nan 8.310 nan 0.000 0.528 190 R N 0.075 120.753 120.500 0.296 0.000 2.189 190 R HA -0.052 4.287 4.340 -0.003 0.000 0.218 190 R C 2.052 178.605 176.300 0.422 0.000 1.074 190 R CA 1.237 57.515 56.100 0.297 0.000 0.991 190 R CB -0.558 29.871 30.300 0.215 0.000 0.883 190 R HN 0.932 nan 8.270 nan 0.000 0.457 191 H N -0.031 119.286 119.070 0.412 0.000 2.353 191 H HA -0.159 4.395 4.556 -0.003 0.000 0.298 191 H C 1.372 176.773 175.328 0.120 0.000 1.103 191 H CA 1.984 58.176 56.048 0.240 0.000 1.293 191 H CB -0.108 29.631 29.762 -0.038 0.000 1.372 191 H HN 0.082 nan 8.280 nan 0.000 0.501 192 F N -0.048 119.960 119.950 0.097 0.000 2.234 192 F HA -0.099 4.426 4.527 -0.004 0.000 0.296 192 F C 2.884 178.701 175.800 0.030 0.000 1.089 192 F CA 1.585 59.594 58.000 0.017 0.000 1.343 192 F CB -0.664 38.364 39.000 0.046 0.000 1.040 192 F HN 0.373 nan 8.300 nan 0.000 0.498 193 T N -3.623 111.074 114.554 0.239 0.000 2.812 193 T HA -0.127 4.221 4.350 -0.003 0.000 0.264 193 T C 2.127 176.888 174.700 0.101 0.000 1.042 193 T CA 1.502 63.692 62.100 0.149 0.000 1.140 193 T CB -0.797 68.141 68.868 0.117 0.000 0.870 193 T HN 0.083 nan 8.240 nan 0.000 0.445 194 S N 1.332 117.090 115.700 0.097 0.000 2.423 194 S HA 0.126 4.594 4.470 -0.003 0.000 0.231 194 S C 2.134 176.758 174.600 0.040 0.000 1.014 194 S CA 0.870 59.108 58.200 0.063 0.000 0.965 194 S CB -0.681 62.564 63.200 0.076 0.000 0.785 194 S HN 0.785 nan 8.310 nan 0.000 0.495 195 G N 0.495 109.294 108.800 -0.002 0.000 2.985 195 G HA2 0.464 4.423 3.960 -0.003 0.000 0.209 195 G HA3 0.464 4.423 3.960 -0.003 0.000 0.209 195 G C 0.690 175.608 174.900 0.031 0.000 1.165 195 G CA 0.178 45.257 45.100 -0.036 0.000 0.776 195 G HN 0.777 nan 8.290 nan 0.000 0.541 199 R N 1.692 122.311 120.500 0.198 0.000 2.494 199 R HA 0.226 4.565 4.340 -0.003 0.000 0.291 199 R C -0.142 176.266 176.300 0.181 0.000 0.953 199 R CA 1.083 57.282 56.100 0.164 0.000 1.098 199 R CB -0.097 30.284 30.300 0.135 0.000 0.911 199 R HN 0.409 nan 8.270 nan 0.000 0.407 200 D N 0.319 120.813 120.400 0.156 0.000 2.748 200 D HA -0.257 4.381 4.640 -0.003 0.000 0.189 200 D C -0.045 176.334 176.300 0.132 0.000 0.982 200 D CA 0.941 55.013 54.000 0.119 0.000 1.017 200 D CB -1.308 39.547 40.800 0.091 0.000 1.076 200 D HN 0.452 nan 8.370 nan 0.000 0.446 201 F N 3.234 123.226 119.950 0.069 0.000 2.623 201 F HA 0.072 4.598 4.527 -0.002 0.000 0.386 201 F C -0.817 175.002 175.800 0.033 0.000 1.068 201 F CA -0.141 57.895 58.000 0.060 0.000 1.265 201 F CB 0.739 39.772 39.000 0.055 0.000 1.026 201 F HN -0.157 nan 8.300 nan 0.000 0.568 202 P HA -0.016 nan 4.420 nan 0.000 0.261 202 P C -0.467 176.542 177.300 -0.485 0.000 1.352 202 P CA 0.016 62.359 63.100 -1.262 0.000 0.891 202 P CB -0.096 30.961 31.700 -1.071 0.000 1.383 203 D N 1.364 121.636 120.400 -0.213 0.000 2.472 203 D HA 0.091 4.729 4.640 -0.003 0.000 0.248 203 D C 1.404 177.689 176.300 -0.024 0.000 1.174 203 D CA 1.877 55.827 54.000 -0.082 0.000 0.883 203 D CB 0.168 40.955 40.800 -0.022 0.000 1.149 203 D HN 0.297 nan 8.370 nan 0.000 0.488 204 G N 3.573 112.377 108.800 0.006 0.000 2.176 204 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.253 204 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.253 204 G C 0.473 175.446 174.900 0.122 0.000 0.979 204 G CA 0.091 45.229 45.100 0.064 0.000 0.641 204 G HN 0.550 nan 8.290 nan 0.000 0.530 205 R N 0.267 120.820 120.500 0.089 0.000 2.598 205 R HA 0.772 5.110 4.340 -0.003 0.000 0.279 205 R C 0.659 177.086 176.300 0.213 0.000 0.984 205 R CA 0.617 56.851 56.100 0.223 0.000 0.999 205 R CB 1.681 32.134 30.300 0.255 0.000 1.114 205 R HN 0.892 nan 8.270 nan 0.000 0.493 206 G N 0.614 109.635 108.800 0.369 0.000 2.576 206 G HA2 0.577 4.535 3.960 -0.003 0.000 0.290 206 G HA3 0.577 4.535 3.960 -0.003 0.000 0.290 206 G C -1.636 173.509 174.900 0.409 0.000 1.442 206 G CA -0.562 44.676 45.100 0.230 0.000 0.792 206 G HN 0.340 nan 8.290 nan 0.000 0.491 207 I N -0.819 119.900 120.570 0.248 0.000 2.934 207 I HA 0.748 4.917 4.170 -0.003 0.000 0.306 207 I C -1.128 175.298 176.117 0.514 0.000 1.110 207 I CA -0.663 60.925 61.300 0.479 0.000 1.019 207 I CB 2.669 40.922 38.000 0.422 0.000 1.227 207 I HN 0.692 nan 8.210 nan 0.000 0.434 208 W N 4.229 125.749 121.300 0.368 0.000 3.022 208 W HA 0.704 5.362 4.660 -0.003 0.000 0.335 208 W C -1.319 175.321 176.519 0.201 0.000 1.133 208 W CA -0.186 57.340 57.345 0.301 0.000 1.219 208 W CB 1.281 30.912 29.460 0.285 0.000 1.409 208 W HN 0.715 nan 8.180 nan 0.000 0.507 209 H N 0.962 119.599 119.070 -0.722 0.000 3.008 209 H HA 0.499 5.053 4.556 -0.003 0.000 0.354 209 H C -0.880 173.688 175.328 -1.268 0.000 1.252 209 H CA -1.326 54.226 56.048 -0.827 0.000 1.117 209 H CB 0.982 30.442 29.762 -0.503 0.000 1.857 209 H HN 0.535 nan 8.280 nan 0.000 0.547 210 N N -0.012 118.336 118.700 -0.586 0.000 2.445 210 N HA 0.067 4.805 4.740 -0.003 0.000 0.264 210 N C -0.492 175.022 175.510 0.007 0.000 1.227 210 N CA -0.600 52.263 53.050 -0.311 0.000 0.963 210 N CB 1.083 39.649 38.487 0.132 0.000 1.188 210 N HN 0.571 nan 8.380 nan 0.000 0.491 211 D N 0.034 120.441 120.400 0.010 0.000 2.219 211 D HA -0.095 4.543 4.640 -0.003 0.000 0.205 211 D C 0.856 177.237 176.300 0.136 0.000 0.970 211 D CA 1.254 55.306 54.000 0.086 0.000 0.851 211 D CB -0.014 40.815 40.800 0.048 0.000 0.943 211 D HN 0.571 nan 8.370 nan 0.000 0.488 212 K N 0.515 120.990 120.400 0.124 0.000 2.525 212 K HA 0.035 4.353 4.320 -0.003 0.000 0.192 212 K C 0.167 176.855 176.600 0.145 0.000 1.029 212 K CA 0.052 56.410 56.287 0.118 0.000 1.029 212 K CB 0.260 32.819 32.500 0.099 0.000 0.814 212 K HN 0.010 nan 8.250 nan 0.000 0.503 213 K N 0.983 121.503 120.400 0.200 0.000 3.077 213 K HA -0.209 4.109 4.320 -0.003 0.000 0.264 213 K C -0.258 176.465 176.600 0.205 0.000 1.008 213 K CA 1.147 57.575 56.287 0.234 0.000 0.740 213 K CB -2.009 30.627 32.500 0.227 0.000 1.273 213 K HN 0.670 nan 8.250 nan 0.000 0.477 214 N N -0.583 118.231 118.700 0.189 0.000 2.184 214 N HA 0.121 4.859 4.740 -0.003 0.000 0.234 214 N C -0.668 175.016 175.510 0.289 0.000 1.282 214 N CA -0.634 52.529 53.050 0.189 0.000 0.877 214 N CB 0.572 39.147 38.487 0.147 0.000 1.184 214 N HN 0.063 nan 8.380 nan 0.000 0.510 215 F N 1.741 121.736 119.950 0.075 0.000 2.588 215 F HA 0.593 5.119 4.527 -0.003 0.000 0.318 215 F C -1.978 173.894 175.800 0.121 0.000 1.155 215 F CA -1.316 56.767 58.000 0.139 0.000 0.967 215 F CB 1.907 41.054 39.000 0.245 0.000 1.236 215 F HN -0.014 nan 8.300 nan 0.000 0.455 216 L N 6.570 127.653 121.223 -0.232 0.000 2.455 216 L HA 0.907 5.245 4.340 -0.003 0.000 0.264 216 L C -1.944 174.788 176.870 -0.230 0.000 0.968 216 L CA -0.554 54.151 54.840 -0.226 0.000 0.827 216 L CB 2.223 44.040 42.059 -0.403 0.000 1.317 216 L HN 0.350 nan 8.230 nan 0.000 0.407 217 V N 3.303 123.249 119.914 0.054 0.000 2.709 217 V HA 0.549 4.667 4.120 -0.003 0.000 0.308 217 V C -1.270 175.040 176.094 0.360 0.000 1.062 217 V CA -0.445 61.880 62.300 0.041 0.000 0.901 217 V CB 2.009 33.841 31.823 0.016 0.000 1.003 217 V HN 0.687 nan 8.190 nan 0.000 0.425 218 W N 4.324 125.687 121.300 0.106 0.000 2.520 218 W HA 0.707 5.365 4.660 -0.003 0.000 0.323 218 W C -0.377 176.213 176.519 0.118 0.000 1.062 218 W CA -1.455 55.998 57.345 0.181 0.000 1.215 218 W CB 1.242 30.690 29.460 -0.020 0.000 1.340 218 W HN 0.308 nan 8.180 nan 0.000 0.516 219 I N 4.410 125.263 120.570 0.473 0.000 2.378 219 I HA 0.138 4.306 4.170 -0.003 0.000 0.291 219 I C 0.196 176.479 176.117 0.277 0.000 0.992 219 I CA -0.700 60.791 61.300 0.319 0.000 1.154 219 I CB 1.204 39.413 38.000 0.348 0.000 1.315 219 I HN 0.438 nan 8.210 nan 0.000 0.448 220 N N 3.386 122.211 118.700 0.210 0.000 2.776 220 N HA -0.178 4.560 4.740 -0.003 0.000 0.249 220 N C 0.492 176.117 175.510 0.192 0.000 1.111 220 N CA 0.947 54.127 53.050 0.216 0.000 0.711 220 N CB -0.662 37.948 38.487 0.206 0.000 1.065 220 N HN 0.754 nan 8.380 nan 0.000 0.556 221 E N 0.900 121.119 120.200 0.032 0.000 3.227 221 E HA 0.045 4.393 4.350 -0.003 0.000 0.455 221 E C 1.263 178.002 176.600 0.232 0.000 0.292 221 E CA 0.125 56.504 56.400 -0.035 0.000 2.635 221 E CB 0.162 29.462 29.700 -0.666 0.000 2.232 221 E HN 0.352 nan 8.360 nan 0.000 0.443 222 E N -0.070 120.288 120.200 0.263 0.000 2.072 222 E HA -0.092 4.257 4.350 -0.003 0.000 0.190 222 E C -0.111 176.521 176.600 0.053 0.000 0.982 222 E CA 0.889 57.373 56.400 0.139 0.000 0.803 222 E CB 0.201 29.968 29.700 0.113 0.000 0.755 222 E HN 0.211 nan 8.360 nan 0.000 0.453 223 D N -1.827 118.604 120.400 0.051 0.000 2.340 223 D HA 0.138 4.776 4.640 -0.003 0.000 0.243 223 D C 0.509 176.850 176.300 0.068 0.000 0.988 223 D CA -0.442 53.544 54.000 -0.024 0.000 0.959 223 D CB 0.889 41.648 40.800 -0.068 0.000 1.226 223 D HN 0.229 nan 8.370 nan 0.000 0.509 224 H N -0.575 118.513 119.070 0.029 0.000 2.387 224 H HA -0.060 4.494 4.556 -0.003 0.000 0.299 224 H C 0.645 175.994 175.328 0.036 0.000 1.099 224 H CA 0.917 56.992 56.048 0.043 0.000 1.315 224 H CB 0.367 30.155 29.762 0.043 0.000 1.380 224 H HN 0.300 nan 8.280 nan 0.000 0.513 225 T N -1.531 113.082 114.554 0.098 0.000 2.912 225 T HA 0.468 4.816 4.350 -0.003 0.000 0.299 225 T C -0.727 173.947 174.700 -0.043 0.000 1.052 225 T CA -1.224 60.893 62.100 0.029 0.000 0.996 225 T CB 3.190 72.031 68.868 -0.045 0.000 1.070 225 T HN 0.202 nan 8.240 nan 0.000 0.465 226 R N 1.981 122.462 120.500 -0.032 0.000 2.494 226 R HA 0.726 5.064 4.340 -0.003 0.000 0.305 226 R C -1.605 174.552 176.300 -0.238 0.000 0.959 226 R CA -0.892 55.120 56.100 -0.146 0.000 0.864 226 R CB 0.873 31.071 30.300 -0.169 0.000 1.159 226 R HN 0.703 nan 8.270 nan 0.000 0.446 227 I N 5.837 126.272 120.570 -0.225 0.000 2.436 227 I HA 0.423 4.591 4.170 -0.003 0.000 0.289 227 I C -0.576 175.496 176.117 -0.075 0.000 1.010 227 I CA -0.412 60.746 61.300 -0.236 0.000 1.098 227 I CB 2.032 39.873 38.000 -0.264 0.000 1.266 227 I HN 0.492 nan 8.210 nan 0.000 0.434 228 I N 4.303 124.777 120.570 -0.159 0.000 2.533 228 I HA 0.495 4.663 4.170 -0.003 0.000 0.290 228 I C -0.207 175.984 176.117 0.124 0.000 1.056 228 I CA -0.394 60.883 61.300 -0.039 0.000 1.057 228 I CB 2.154 40.035 38.000 -0.198 0.000 1.240 228 I HN 0.560 nan 8.210 nan 0.000 0.423 234 G N -0.270 108.560 108.800 0.051 0.000 3.690 234 G HA2 0.323 4.282 3.960 -0.003 0.000 0.283 234 G HA3 0.323 4.282 3.960 -0.003 0.000 0.283 234 G C 0.312 175.239 174.900 0.045 0.000 1.057 234 G CA -0.031 45.100 45.100 0.052 0.000 0.821 234 G HN 0.490 nan 8.290 nan 0.000 0.526 238 E N 1.103 121.360 120.200 0.095 0.000 2.077 238 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 238 E C 1.530 178.189 176.600 0.099 0.000 0.989 238 E CA 1.587 58.038 56.400 0.084 0.000 0.800 238 E CB 0.188 29.924 29.700 0.061 0.000 0.746 238 E HN 0.197 nan 8.360 nan 0.000 0.452 239 V N 0.734 120.713 119.914 0.108 0.000 2.287 239 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 239 V C 2.121 178.318 176.094 0.171 0.000 1.053 239 V CA 2.012 64.382 62.300 0.117 0.000 1.027 239 V CB -0.632 31.243 31.823 0.086 0.000 0.646 239 V HN 0.357 nan 8.190 nan 0.000 0.447 240 F N 0.711 120.685 119.950 0.041 0.000 2.186 240 F HA -0.117 4.408 4.527 -0.003 0.000 0.299 240 F C 2.534 178.436 175.800 0.170 0.000 1.090 240 F CA 1.928 59.984 58.000 0.093 0.000 1.307 240 F CB -0.229 38.801 39.000 0.050 0.000 1.019 240 F HN 0.122 nan 8.300 nan 0.000 0.489 241 E N 0.664 120.964 120.200 0.167 0.000 2.110 241 E HA -0.270 4.078 4.350 -0.003 0.000 0.193 241 E C 2.431 179.004 176.600 -0.046 0.000 0.988 241 E CA 1.226 57.655 56.400 0.048 0.000 0.804 241 E CB -0.296 29.449 29.700 0.075 0.000 0.745 241 E HN 0.455 nan 8.360 nan 0.000 0.458 242 R N -0.702 119.783 120.500 -0.026 0.000 2.075 242 R HA -0.107 4.231 4.340 -0.003 0.000 0.226 242 R C 2.428 178.594 176.300 -0.223 0.000 1.114 242 R CA 1.000 57.018 56.100 -0.138 0.000 0.972 242 R CB -0.556 29.689 30.300 -0.092 0.000 0.869 242 R HN 0.133 nan 8.270 nan 0.000 0.437 243 F N 1.921 121.748 119.950 -0.205 0.000 2.065 243 F HA -0.280 4.245 4.527 -0.003 0.000 0.298 243 F C 2.336 178.009 175.800 -0.211 0.000 1.112 243 F CA 2.593 60.531 58.000 -0.103 0.000 1.212 243 F CB -0.666 38.268 39.000 -0.109 0.000 0.975 243 F HN 0.173 nan 8.300 nan 0.000 0.476 244 T N -1.625 112.738 114.554 -0.319 0.000 2.857 244 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 244 T C 2.159 176.706 174.700 -0.256 0.000 1.048 244 T CA 1.168 63.030 62.100 -0.397 0.000 1.139 244 T CB -0.648 67.982 68.868 -0.397 0.000 0.874 244 T HN 0.369 nan 8.240 nan 0.000 0.455 245 R N 1.330 121.702 120.500 -0.213 0.000 2.083 245 R HA -0.021 4.317 4.340 -0.003 0.000 0.237 245 R C 2.779 178.957 176.300 -0.205 0.000 1.137 245 R CA 1.777 57.771 56.100 -0.175 0.000 0.951 245 R CB -1.079 29.130 30.300 -0.152 0.000 0.851 245 R HN 0.526 nan 8.270 nan 0.000 0.434 246 G N 0.871 109.471 108.800 -0.333 0.000 2.446 246 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 246 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 246 G C 1.442 176.320 174.900 -0.036 0.000 1.168 246 G CA 0.883 45.825 45.100 -0.265 0.000 0.771 246 G HN 0.265 nan 8.290 nan 0.000 0.551 247 L N 0.255 121.412 121.223 -0.110 0.000 2.046 247 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 247 L C 3.223 180.085 176.870 -0.014 0.000 1.077 247 L CA 1.544 56.325 54.840 -0.098 0.000 0.747 247 L CB -0.612 41.258 42.059 -0.316 0.000 0.896 247 L HN 0.183 nan 8.230 nan 0.000 0.432 248 T N -1.075 113.440 114.554 -0.065 0.000 2.746 248 T HA -0.153 4.196 4.350 -0.003 0.000 0.267 248 T C 1.782 176.455 174.700 -0.044 0.000 1.039 248 T CA 1.128 63.203 62.100 -0.042 0.000 1.142 248 T CB -0.077 68.760 68.868 -0.051 0.000 0.866 248 T HN 0.259 nan 8.240 nan 0.000 0.444 249 E N 0.582 120.751 120.200 -0.051 0.000 2.152 249 E HA -0.002 4.346 4.350 -0.003 0.000 0.192 249 E C 2.447 179.026 176.600 -0.034 0.000 0.983 249 E CA 0.483 56.858 56.400 -0.041 0.000 0.818 249 E CB -0.408 29.262 29.700 -0.050 0.000 0.758 249 E HN 0.313 nan 8.360 nan 0.000 0.467 250 V N 1.224 121.114 119.914 -0.041 0.000 2.323 250 V HA -0.194 3.924 4.120 -0.003 0.000 0.244 250 V C 2.419 178.472 176.094 -0.067 0.000 1.041 250 V CA 1.736 64.005 62.300 -0.053 0.000 1.025 250 V CB -0.341 31.464 31.823 -0.029 0.000 0.656 250 V HN 0.241 nan 8.190 nan 0.000 0.451 251 E N 0.197 120.323 120.200 -0.123 0.000 2.110 251 E HA -0.276 4.072 4.350 -0.003 0.000 0.193 251 E C 2.320 178.776 176.600 -0.240 0.000 0.988 251 E CA 1.390 57.549 56.400 -0.402 0.000 0.804 251 E CB -0.063 29.309 29.700 -0.546 0.000 0.745 251 E HN 0.522 nan 8.360 nan 0.000 0.458 252 K N -0.075 120.252 120.400 -0.123 0.000 2.097 252 K HA -0.225 4.093 4.320 -0.003 0.000 0.206 252 K C 2.313 178.876 176.600 -0.063 0.000 1.049 252 K CA 1.395 57.630 56.287 -0.086 0.000 0.933 252 K CB -0.243 32.227 32.500 -0.050 0.000 0.717 252 K HN 0.257 nan 8.250 nan 0.000 0.442 253 H N 0.830 119.829 119.070 -0.119 0.000 2.326 253 H HA -0.071 4.483 4.556 -0.003 0.000 0.301 253 H C 2.078 177.336 175.328 -0.116 0.000 1.081 253 H CA 1.906 57.891 56.048 -0.105 0.000 1.334 253 H CB -0.034 29.667 29.762 -0.103 0.000 1.385 253 H HN 0.205 nan 8.280 nan 0.000 0.504 254 I N 0.757 121.341 120.570 0.023 0.000 2.286 254 I HA -0.248 3.921 4.170 -0.003 0.000 0.248 254 I C 2.663 178.713 176.117 -0.111 0.000 1.115 254 I CA 1.326 62.602 61.300 -0.041 0.000 1.392 254 I CB -0.163 37.778 38.000 -0.099 0.000 1.065 254 I HN 0.113 nan 8.210 nan 0.000 0.418 255 K N 1.370 121.684 120.400 -0.143 0.000 2.002 255 K HA -0.246 4.072 4.320 -0.003 0.000 0.209 255 K C 1.722 178.249 176.600 -0.122 0.000 1.048 255 K CA 2.091 58.299 56.287 -0.132 0.000 0.930 255 K CB -0.437 31.982 32.500 -0.136 0.000 0.714 255 K HN 0.250 nan 8.250 nan 0.000 0.438 256 D N -0.270 120.041 120.400 -0.147 0.000 2.097 256 D HA -0.141 4.497 4.640 -0.003 0.000 0.195 256 D C 1.364 177.558 176.300 -0.177 0.000 0.989 256 D CA 1.376 55.280 54.000 -0.160 0.000 0.827 256 D CB 0.044 40.728 40.800 -0.194 0.000 0.966 256 D HN 0.019 nan 8.370 nan 0.000 0.456 257 K N -1.013 119.247 120.400 -0.234 0.000 2.228 257 K HA 0.067 4.385 4.320 -0.003 0.000 0.202 257 K C 1.867 178.404 176.600 -0.105 0.000 1.051 257 K CA 1.579 57.752 56.287 -0.189 0.000 0.960 257 K CB -0.159 32.205 32.500 -0.227 0.000 0.743 257 K HN 0.454 nan 8.250 nan 0.000 0.458 258 T N -6.334 108.168 114.554 -0.087 0.000 2.993 258 T HA 0.267 4.615 4.350 -0.003 0.000 0.260 258 T C 1.407 176.074 174.700 -0.055 0.000 0.939 258 T CA 0.455 62.520 62.100 -0.059 0.000 0.886 258 T CB 0.607 69.447 68.868 -0.047 0.000 1.209 258 T HN 0.163 nan 8.240 nan 0.000 0.518 259 G N 2.214 110.974 108.800 -0.067 0.000 2.184 259 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.264 259 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.264 259 G C 0.078 174.945 174.900 -0.054 0.000 0.975 259 G CA 0.528 45.592 45.100 -0.059 0.000 0.642 259 G HN 0.719 nan 8.290 nan 0.000 0.536 260 K N 0.815 121.181 120.400 -0.056 0.000 2.098 260 K HA 0.601 4.920 4.320 -0.003 0.000 0.244 260 K C 0.574 177.120 176.600 -0.091 0.000 1.014 260 K CA 0.240 56.498 56.287 -0.047 0.000 0.917 260 K CB 0.943 33.429 32.500 -0.023 0.000 1.072 260 K HN 0.717 nan 8.250 nan 0.000 0.477 261 E N -0.197 119.960 120.200 -0.071 0.000 2.449 261 E HA 0.289 4.637 4.350 -0.003 0.000 0.278 261 E C -0.942 175.649 176.600 -0.014 0.000 1.059 261 E CA -0.823 55.474 56.400 -0.172 0.000 0.854 261 E CB 0.367 29.993 29.700 -0.123 0.000 1.465 261 E HN 0.114 nan 8.360 nan 0.000 0.462 265 N N 0.586 119.206 118.700 -0.134 0.000 2.647 265 N HA 0.305 5.044 4.740 -0.003 0.000 0.266 265 N C -0.281 175.196 175.510 -0.055 0.000 1.373 265 N CA -0.622 52.386 53.050 -0.069 0.000 0.807 265 N CB 1.105 39.576 38.487 -0.027 0.000 1.513 265 N HN 0.375 nan 8.380 nan 0.000 0.505 266 D N -1.226 119.176 120.400 0.004 0.000 2.218 266 D HA -0.148 4.491 4.640 -0.003 0.000 0.204 266 D C 1.060 177.433 176.300 0.121 0.000 0.976 266 D CA 1.493 55.517 54.000 0.041 0.000 0.853 266 D CB -0.191 40.637 40.800 0.047 0.000 0.939 266 D HN 0.711 nan 8.370 nan 0.000 0.481 267 H N -0.058 119.032 119.070 0.033 0.000 2.355 267 H HA 0.161 4.715 4.556 -0.003 0.000 0.303 267 H C 1.731 177.153 175.328 0.157 0.000 1.061 267 H CA 1.117 57.230 56.048 0.109 0.000 1.368 267 H CB -0.124 29.683 29.762 0.076 0.000 1.412 267 H HN 0.032 nan 8.280 nan 0.000 0.523 268 L N -0.525 120.575 121.223 -0.206 0.000 2.664 268 L HA 0.288 4.627 4.340 -0.003 0.000 0.233 268 L C 1.385 177.976 176.870 -0.465 0.000 1.113 268 L CA 0.157 54.734 54.840 -0.438 0.000 0.896 268 L CB 0.069 41.857 42.059 -0.452 0.000 1.163 268 L HN 0.607 nan 8.230 nan 0.000 0.497 269 G N 0.862 109.478 108.800 -0.308 0.000 2.527 269 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.268 269 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.268 269 G C -0.219 174.383 174.900 -0.497 0.000 1.175 269 G CA -0.296 44.553 45.100 -0.418 0.000 0.962 269 G HN 0.009 nan 8.290 nan 0.000 0.560 270 F N 0.590 120.415 119.950 -0.208 0.000 2.538 270 F HA 0.453 4.978 4.527 -0.003 0.000 0.371 270 F C 1.162 176.829 175.800 -0.221 0.000 1.087 270 F CA -0.160 57.741 58.000 -0.165 0.000 1.250 270 F CB 1.159 40.073 39.000 -0.143 0.000 1.110 270 F HN 0.267 nan 8.300 nan 0.000 0.570 271 V N 5.911 125.824 119.914 -0.003 0.000 2.385 271 V HA 0.304 4.422 4.120 -0.003 0.000 0.269 271 V C 0.023 176.093 176.094 -0.039 0.000 1.043 271 V CA -0.383 61.851 62.300 -0.110 0.000 0.906 271 V CB 0.813 32.583 31.823 -0.088 0.000 0.995 271 V HN 0.501 nan 8.190 nan 0.000 0.467 272 L N 3.610 124.811 121.223 -0.036 0.000 2.286 272 L HA 0.518 4.856 4.340 -0.003 0.000 0.265 272 L C 1.475 178.403 176.870 0.097 0.000 1.012 272 L CA 0.065 54.904 54.840 -0.001 0.000 0.818 272 L CB 1.943 43.994 42.059 -0.013 0.000 1.337 272 L HN 0.572 nan 8.230 nan 0.000 0.438 273 T N -1.357 113.224 114.554 0.045 0.000 2.770 273 T HA -0.109 4.239 4.350 -0.003 0.000 0.263 273 T C 0.493 175.265 174.700 0.119 0.000 1.039 273 T CA 0.862 62.993 62.100 0.052 0.000 1.142 273 T CB -0.120 68.731 68.868 -0.029 0.000 0.868 273 T HN 0.532 nan 8.240 nan 0.000 0.435 274 C N 3.093 122.454 119.300 0.101 0.000 2.347 274 C HA 0.395 4.853 4.460 -0.003 0.000 0.353 274 C C -1.436 173.643 174.990 0.148 0.000 1.273 274 C CA -2.210 56.874 59.018 0.111 0.000 1.861 274 C CB 0.809 28.582 27.740 0.055 0.000 2.420 274 C HN 0.282 nan 8.230 nan 0.000 0.542 275 P HA -0.137 nan 4.420 nan 0.000 0.221 275 P C 1.613 178.994 177.300 0.135 0.000 1.145 275 P CA 1.837 65.107 63.100 0.283 0.000 0.795 275 P CB 0.049 31.941 31.700 0.321 0.000 0.775 276 S N -1.375 114.246 115.700 -0.132 0.000 2.442 276 S HA -0.141 4.327 4.470 -0.003 0.000 0.236 276 S C 1.421 176.080 174.600 0.098 0.000 1.007 276 S CA 1.259 59.262 58.200 -0.329 0.000 0.965 276 S CB -1.304 61.605 63.200 -0.484 0.000 0.773 276 S HN 0.276 nan 8.310 nan 0.000 0.504 277 N N 0.366 119.109 118.700 0.072 0.000 2.230 277 N HA 0.380 5.118 4.740 -0.003 0.000 0.202 277 N C -0.250 175.254 175.510 -0.010 0.000 1.119 277 N CA -0.275 52.805 53.050 0.051 0.000 0.851 277 N CB 0.196 38.694 38.487 0.018 0.000 0.990 277 N HN 0.340 nan 8.380 nan 0.000 0.497 278 L N -0.262 120.924 121.223 -0.062 0.000 2.468 278 L HA 0.226 4.564 4.340 -0.003 0.000 0.253 278 L C 1.667 178.296 176.870 -0.402 0.000 1.237 278 L CA 0.425 55.111 54.840 -0.257 0.000 0.823 278 L CB 0.134 41.956 42.059 -0.395 0.000 1.124 278 L HN 0.259 nan 8.230 nan 0.000 0.504 279 G N 0.010 108.463 108.800 -0.579 0.000 3.127 279 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.280 279 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.280 279 G C 0.768 175.351 174.900 -0.527 0.000 1.491 279 G CA 0.545 45.002 45.100 -1.072 0.000 1.029 279 G HN 0.772 nan 8.290 nan 0.000 0.582 280 T N -0.458 114.008 114.554 -0.146 0.000 3.051 280 T HA 0.412 4.761 4.350 -0.003 0.000 0.255 280 T C 2.679 177.449 174.700 0.116 0.000 1.085 280 T CA 1.748 63.954 62.100 0.177 0.000 1.109 280 T CB -0.087 68.905 68.868 0.207 0.000 0.921 280 T HN 2.658 nan 8.240 nan 0.000 0.488 281 G N 1.239 110.053 108.800 0.023 0.000 2.309 281 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.286 281 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.286 281 G C 0.137 175.056 174.900 0.032 0.000 1.002 281 G CA 0.450 45.557 45.100 0.012 0.000 0.786 281 G HN 0.703 nan 8.290 nan 0.000 0.511 282 V N 0.328 120.280 119.914 0.063 0.000 2.498 282 V HA 0.486 4.604 4.120 -0.003 0.000 0.279 282 V C 0.856 176.960 176.094 0.016 0.000 1.048 282 V CA -0.431 61.899 62.300 0.051 0.000 0.967 282 V CB 1.605 33.482 31.823 0.089 0.000 0.988 282 V HN 0.412 nan 8.190 nan 0.000 0.473 283 R N 4.223 124.712 120.500 -0.019 0.000 2.320 283 R HA 0.474 4.813 4.340 -0.003 0.000 0.319 283 R C -1.017 175.249 176.300 -0.056 0.000 0.969 283 R CA -0.373 55.714 56.100 -0.022 0.000 0.857 283 R CB 0.996 31.287 30.300 -0.015 0.000 1.160 283 R HN 0.770 nan 8.270 nan 0.000 0.491 284 C N 4.498 123.769 119.300 -0.048 0.000 2.264 284 C HA 0.730 5.189 4.460 -0.003 0.000 0.324 284 C C -0.284 174.691 174.990 -0.025 0.000 1.267 284 C CA -0.144 58.835 59.018 -0.065 0.000 1.618 284 C CB -0.039 27.656 27.740 -0.075 0.000 2.278 284 C HN 0.885 nan 8.230 nan 0.000 0.499 285 S N 5.124 120.818 115.700 -0.010 0.000 2.564 285 S HA 0.838 5.306 4.470 -0.003 0.000 0.274 285 S C -0.773 173.864 174.600 0.061 0.000 1.124 285 S CA -0.477 57.746 58.200 0.039 0.000 0.869 285 S CB 1.263 64.505 63.200 0.070 0.000 1.105 285 S HN 1.788 nan 8.310 nan 0.000 0.472 286 V N -0.934 119.046 119.914 0.110 0.000 2.769 286 V HA 0.632 4.750 4.120 -0.003 0.000 0.312 286 V C -0.773 175.488 176.094 0.278 0.000 1.061 286 V CA -0.844 61.539 62.300 0.139 0.000 0.931 286 V CB 1.255 33.144 31.823 0.110 0.000 1.010 286 V HN 1.062 nan 8.190 nan 0.000 0.433 287 H N 2.420 121.526 119.070 0.059 0.000 2.604 287 H HA 0.738 5.293 4.556 -0.003 0.000 0.306 287 H C 0.073 175.457 175.328 0.092 0.000 1.075 287 H CA 0.016 56.104 56.048 0.067 0.000 1.357 287 H CB 1.766 31.553 29.762 0.041 0.000 1.426 287 H HN 1.102 nan 8.280 nan 0.000 0.470 288 A N 3.808 126.759 122.820 0.219 0.000 2.371 288 A HA 0.326 4.644 4.320 -0.003 0.000 0.311 288 A C -0.542 177.174 177.584 0.220 0.000 1.068 288 A CA -1.005 51.163 52.037 0.219 0.000 0.744 288 A CB 1.137 20.274 19.000 0.227 0.000 1.239 288 A HN 0.712 nan 8.150 nan 0.000 0.435 289 K N 2.594 123.117 120.400 0.205 0.000 2.231 289 K HA 0.404 4.722 4.320 -0.003 0.000 0.275 289 K C -1.061 175.679 176.600 0.234 0.000 1.105 289 K CA 0.170 56.552 56.287 0.159 0.000 0.931 289 K CB 0.248 32.769 32.500 0.035 0.000 1.296 289 K HN 0.562 nan 8.250 nan 0.000 0.446 290 L N 4.643 126.016 121.223 0.250 0.000 2.839 290 L HA 0.199 4.537 4.340 -0.003 0.000 0.259 290 L C -1.609 175.316 176.870 0.092 0.000 1.369 290 L CA -1.301 53.636 54.840 0.162 0.000 0.845 290 L CB 0.776 42.876 42.059 0.068 0.000 1.181 290 L HN 0.315 nan 8.230 nan 0.000 0.529 291 P HA -0.114 nan 4.420 nan 0.000 0.219 291 P C 0.613 177.832 177.300 -0.135 0.000 1.150 291 P CA 1.142 64.237 63.100 -0.009 0.000 0.814 291 P CB 0.183 31.824 31.700 -0.098 0.000 0.787 295 K N 0.771 121.149 120.400 -0.037 0.000 2.404 295 K HA 0.107 4.425 4.320 -0.003 0.000 0.194 295 K C -0.337 176.263 176.600 -0.001 0.000 1.023 295 K CA 0.097 56.383 56.287 -0.002 0.000 1.094 295 K CB 0.388 32.885 32.500 -0.006 0.000 0.841 295 K HN 0.427 nan 8.250 nan 0.000 0.523 296 D N 1.648 122.030 120.400 -0.028 0.000 2.295 296 D HA 0.007 4.645 4.640 -0.003 0.000 0.248 296 D C 0.681 177.003 176.300 0.038 0.000 1.154 296 D CA 0.076 54.070 54.000 -0.010 0.000 0.857 296 D CB 1.137 41.906 40.800 -0.052 0.000 1.117 296 D HN -0.188 nan 8.370 nan 0.000 0.468 297 K N 3.264 123.684 120.400 0.034 0.000 2.360 297 K HA -0.111 4.208 4.320 -0.003 0.000 0.201 297 K C 1.188 177.818 176.600 0.050 0.000 1.046 297 K CA 0.652 56.963 56.287 0.040 0.000 0.945 297 K CB 0.158 32.672 32.500 0.024 0.000 0.750 297 K HN 0.470 nan 8.250 nan 0.000 0.464 298 R N -0.861 119.672 120.500 0.054 0.000 2.310 298 R HA 0.010 4.349 4.340 -0.003 0.000 0.202 298 R C 1.722 178.092 176.300 0.118 0.000 0.933 298 R CA -0.187 55.948 56.100 0.059 0.000 1.054 298 R CB -0.150 30.173 30.300 0.037 0.000 0.985 298 R HN 0.031 nan 8.270 nan 0.000 0.489 299 F N 2.721 122.632 119.950 -0.066 0.000 2.091 299 F HA -0.248 4.277 4.527 -0.003 0.000 0.299 299 F C 2.151 177.899 175.800 -0.087 0.000 1.103 299 F CA 2.033 59.976 58.000 -0.094 0.000 1.228 299 F CB -0.438 38.472 39.000 -0.149 0.000 0.984 299 F HN 0.048 nan 8.300 nan 0.000 0.477 300 E N 0.444 120.619 120.200 -0.043 0.000 2.047 300 E HA -0.250 4.099 4.350 -0.003 0.000 0.191 300 E C 2.115 178.665 176.600 -0.084 0.000 0.987 300 E CA 1.704 58.002 56.400 -0.171 0.000 0.799 300 E CB -0.590 29.033 29.700 -0.128 0.000 0.752 300 E HN 0.665 nan 8.360 nan 0.000 0.449 301 E N 0.605 120.790 120.200 -0.025 0.000 2.150 301 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 301 E C 2.248 178.848 176.600 -0.001 0.000 0.985 301 E CA 1.217 57.608 56.400 -0.015 0.000 0.814 301 E CB -0.433 29.264 29.700 -0.004 0.000 0.752 301 E HN 0.422 nan 8.360 nan 0.000 0.466 302 I N 1.375 121.963 120.570 0.031 0.000 2.163 302 I HA -0.327 3.842 4.170 -0.003 0.000 0.243 302 I C 2.607 178.740 176.117 0.026 0.000 1.085 302 I CA 1.131 62.458 61.300 0.046 0.000 1.347 302 I CB -0.368 37.690 38.000 0.097 0.000 1.044 302 I HN 0.307 nan 8.210 nan 0.000 0.408 303 C N 0.171 119.472 119.300 0.002 0.000 2.413 303 C HA -0.185 4.273 4.460 -0.003 0.000 0.277 303 C C 3.037 178.001 174.990 -0.043 0.000 1.228 303 C CA 1.745 60.739 59.018 -0.041 0.000 1.731 303 C CB -1.179 26.468 27.740 -0.155 0.000 2.042 303 C HN 0.514 nan 8.230 nan 0.000 0.468 304 T N 0.368 114.890 114.554 -0.054 0.000 2.720 304 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 304 T C 1.055 175.740 174.700 -0.025 0.000 1.037 304 T CA 1.121 63.194 62.100 -0.045 0.000 1.144 304 T CB -0.171 68.669 68.868 -0.047 0.000 0.864 304 T HN 0.433 nan 8.240 nan 0.000 0.444 308 L N 0.087 121.294 121.223 -0.025 0.000 2.279 308 L HA 0.603 4.942 4.340 -0.003 0.000 0.262 308 L C 0.114 176.950 176.870 -0.057 0.000 1.019 308 L CA -1.003 53.819 54.840 -0.030 0.000 0.823 308 L CB 1.773 43.821 42.059 -0.017 0.000 1.358 308 L HN -0.128 nan 8.230 nan 0.000 0.432 309 Q N 1.288 121.052 119.800 -0.059 0.000 2.375 309 Q HA 0.468 4.807 4.340 -0.003 0.000 0.271 309 Q C -1.496 174.449 176.000 -0.093 0.000 1.074 309 Q CA -0.843 54.909 55.803 -0.085 0.000 0.808 309 Q CB 3.461 32.163 28.738 -0.059 0.000 1.327 309 Q HN 0.557 nan 8.270 nan 0.000 0.441 310 K N 0.545 120.853 120.400 -0.153 0.000 2.318 310 K HA 0.777 5.095 4.320 -0.003 0.000 0.249 310 K C -0.835 175.739 176.600 -0.043 0.000 0.942 310 K CA -1.013 55.194 56.287 -0.133 0.000 0.808 310 K CB 2.703 34.951 32.500 -0.419 0.000 1.189 310 K HN 0.468 nan 8.250 nan 0.000 0.428 311 R N 1.334 121.884 120.500 0.083 0.000 2.510 311 R HA 0.311 4.649 4.340 -0.003 0.000 0.287 311 R C -0.609 175.736 176.300 0.075 0.000 1.084 311 R CA -0.554 55.590 56.100 0.074 0.000 0.934 311 R CB 1.731 32.029 30.300 -0.003 0.000 1.201 311 R HN 0.959 nan 8.270 nan 0.000 0.431 312 G N 1.619 110.438 108.800 0.031 0.000 2.474 312 G HA2 0.244 4.202 3.960 -0.003 0.000 0.233 312 G HA3 0.244 4.202 3.960 -0.003 0.000 0.233 312 G C -0.501 174.179 174.900 -0.367 0.000 1.278 312 G CA 0.374 45.188 45.100 -0.477 0.000 0.861 312 G HN 0.521 nan 8.290 nan 0.000 0.567 313 T N -1.329 112.942 114.554 -0.472 0.000 2.868 313 T HA 0.696 5.044 4.350 -0.003 0.000 0.306 313 T C -0.662 173.887 174.700 -0.252 0.000 1.224 313 T CA 0.197 62.107 62.100 -0.317 0.000 1.012 313 T CB 1.543 70.169 68.868 -0.404 0.000 1.221 313 T HN 1.804 nan 8.240 nan 0.000 0.499 314 S N 1.256 116.868 115.700 -0.148 0.000 2.578 314 S HA 0.771 5.239 4.470 -0.003 0.000 0.285 314 S C -0.340 174.233 174.600 -0.045 0.000 1.126 314 S CA 0.102 58.247 58.200 -0.091 0.000 0.878 314 S CB 0.892 64.036 63.200 -0.094 0.000 1.091 314 S HN 2.070 nan 8.310 nan 0.000 0.450 321 V N 3.851 123.749 119.914 -0.027 0.000 2.487 321 V HA 0.934 5.052 4.120 -0.003 0.000 0.298 321 V C 0.552 176.620 176.094 -0.044 0.000 1.028 321 V CA 0.054 62.336 62.300 -0.030 0.000 0.860 321 V CB 1.433 33.242 31.823 -0.024 0.000 0.991 321 V HN 0.883 nan 8.190 nan 0.000 0.427 322 G N 3.679 112.455 108.800 -0.040 0.000 2.537 322 G HA2 0.524 4.482 3.960 -0.003 0.000 0.273 322 G HA3 0.524 4.482 3.960 -0.003 0.000 0.273 322 G C 0.958 175.839 174.900 -0.032 0.000 1.189 322 G CA 0.111 45.184 45.100 -0.045 0.000 0.881 322 G HN 2.237 nan 8.290 nan 0.000 0.535 323 G N -1.582 107.208 108.800 -0.018 0.000 2.143 323 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.249 323 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.249 323 G C 0.224 175.180 174.900 0.093 0.000 0.981 323 G CA 0.292 45.457 45.100 0.108 0.000 0.665 323 G HN 1.198 nan 8.290 nan 0.000 0.528 324 V N 0.433 120.246 119.914 -0.169 0.000 2.509 324 V HA 0.649 4.767 4.120 -0.003 0.000 0.284 324 V C -0.063 175.693 176.094 -0.563 0.000 1.047 324 V CA -0.458 61.732 62.300 -0.184 0.000 0.952 324 V CB 1.023 32.758 31.823 -0.146 0.000 0.988 324 V HN 0.237 nan 8.190 nan 0.000 0.469 325 Y N 1.590 121.889 120.300 -0.002 0.000 2.391 325 Y HA 0.376 4.924 4.550 -0.003 0.000 0.341 325 Y C 0.050 175.903 175.900 -0.078 0.000 0.965 325 Y CA -1.028 57.066 58.100 -0.010 0.000 1.067 325 Y CB 1.645 40.187 38.460 0.137 0.000 1.199 325 Y HN 0.603 nan 8.280 nan 0.000 0.450 326 D N 4.045 124.402 120.400 -0.072 0.000 2.325 326 D HA 0.194 4.832 4.640 -0.003 0.000 0.251 326 D C -0.847 175.506 176.300 0.089 0.000 1.196 326 D CA 0.079 54.074 54.000 -0.008 0.000 0.866 326 D CB 0.584 41.335 40.800 -0.081 0.000 1.101 326 D HN 0.313 nan 8.370 nan 0.000 0.476 327 I N 3.407 124.049 120.570 0.119 0.000 2.362 327 I HA 0.225 4.394 4.170 -0.003 0.000 0.289 327 I C 0.471 176.624 176.117 0.060 0.000 0.994 327 I CA -0.613 60.738 61.300 0.085 0.000 1.158 327 I CB 0.811 38.877 38.000 0.111 0.000 1.315 327 I HN 0.355 nan 8.210 nan 0.000 0.451 328 S N 5.392 121.108 115.700 0.026 0.000 2.661 328 S HA 0.547 5.015 4.470 -0.003 0.000 0.285 328 S C -0.578 174.022 174.600 -0.000 0.000 1.138 328 S CA -1.057 57.152 58.200 0.015 0.000 0.855 328 S CB 2.095 65.304 63.200 0.015 0.000 1.136 328 S HN 0.618 nan 8.310 nan 0.000 0.484 329 N N 0.684 119.382 118.700 -0.004 0.000 2.492 329 N HA 0.027 4.765 4.740 -0.003 0.000 0.262 329 N C 0.603 176.112 175.510 -0.001 0.000 1.202 329 N CA -0.554 52.493 53.050 -0.005 0.000 0.926 329 N CB 0.823 39.307 38.487 -0.004 0.000 1.078 329 N HN 0.577 nan 8.380 nan 0.000 0.454 330 L N 1.010 122.229 121.223 -0.007 0.000 2.109 330 L HA 0.102 4.440 4.340 -0.003 0.000 0.207 330 L C -0.072 176.807 176.870 0.014 0.000 1.086 330 L CA 1.481 56.313 54.840 -0.014 0.000 0.760 330 L CB -0.475 41.566 42.059 -0.029 0.000 0.910 330 L HN 0.518 nan 8.230 nan 0.000 0.437 331 D N -0.924 119.495 120.400 0.032 0.000 2.253 331 D HA 0.281 4.919 4.640 -0.003 0.000 0.249 331 D C 0.865 177.217 176.300 0.086 0.000 1.049 331 D CA -0.252 53.789 54.000 0.068 0.000 0.929 331 D CB 1.249 42.084 40.800 0.059 0.000 1.176 331 D HN 0.093 nan 8.370 nan 0.000 0.437 332 R N 0.569 121.139 120.500 0.116 0.000 2.302 332 R HA 0.274 4.612 4.340 -0.003 0.000 0.187 332 R C 0.201 176.452 176.300 -0.081 0.000 0.904 332 R CA -0.127 56.005 56.100 0.052 0.000 1.105 332 R CB 0.502 30.868 30.300 0.110 0.000 1.239 332 R HN 0.308 nan 8.270 nan 0.000 0.620 333 L N 0.986 122.071 121.223 -0.230 0.000 2.307 333 L HA 0.399 4.737 4.340 -0.003 0.000 0.284 333 L C 0.453 177.205 176.870 -0.197 0.000 1.023 333 L CA 0.306 54.844 54.840 -0.505 0.000 0.810 333 L CB 1.708 43.065 42.059 -1.169 0.000 1.231 333 L HN 0.666 nan 8.230 nan 0.000 0.423 334 G N 2.147 111.009 108.800 0.104 0.000 2.179 334 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.220 334 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.220 334 G C -0.034 174.927 174.900 0.102 0.000 0.990 334 G CA 0.180 45.411 45.100 0.218 0.000 0.646 334 G HN 0.811 nan 8.290 nan 0.000 0.517 335 S N -0.726 115.017 115.700 0.071 0.000 2.627 335 S HA 0.862 5.330 4.470 -0.003 0.000 0.283 335 S C -0.106 174.500 174.600 0.011 0.000 1.127 335 S CA 0.454 58.661 58.200 0.012 0.000 0.863 335 S CB 2.020 65.241 63.200 0.035 0.000 1.121 335 S HN 1.762 nan 8.310 nan 0.000 0.479 336 S N 0.194 115.883 115.700 -0.019 0.000 2.693 336 S HA 0.457 4.926 4.470 -0.003 0.000 0.276 336 S C 0.627 175.277 174.600 0.084 0.000 1.192 336 S CA -0.387 57.822 58.200 0.015 0.000 0.994 336 S CB 0.584 63.778 63.200 -0.010 0.000 1.012 336 S HN 0.741 nan 8.310 nan 0.000 0.550 337 E N 0.529 120.824 120.200 0.159 0.000 2.077 337 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 337 E C 1.981 178.561 176.600 -0.033 0.000 0.989 337 E CA 1.286 57.783 56.400 0.162 0.000 0.800 337 E CB -0.724 29.213 29.700 0.396 0.000 0.746 337 E HN 0.460 nan 8.360 nan 0.000 0.452 338 V N 1.184 121.082 119.914 -0.027 0.000 2.287 338 V HA -0.321 3.797 4.120 -0.003 0.000 0.248 338 V C 2.010 178.029 176.094 -0.124 0.000 1.053 338 V CA 2.185 64.398 62.300 -0.145 0.000 1.027 338 V CB -0.466 31.337 31.823 -0.034 0.000 0.646 338 V HN 0.292 nan 8.190 nan 0.000 0.447 339 E N -0.554 119.612 120.200 -0.056 0.000 2.085 339 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 339 E C 2.323 178.891 176.600 -0.053 0.000 0.994 339 E CA 1.536 57.909 56.400 -0.045 0.000 0.801 339 E CB -0.164 29.525 29.700 -0.019 0.000 0.743 339 E HN 0.671 nan 8.360 nan 0.000 0.453 340 Q N 0.056 119.829 119.800 -0.045 0.000 2.079 340 Q HA -0.106 4.233 4.340 -0.003 0.000 0.200 340 Q C 2.326 178.275 176.000 -0.085 0.000 0.974 340 Q CA 1.127 56.907 55.803 -0.039 0.000 0.840 340 Q CB 0.140 28.875 28.738 -0.004 0.000 0.898 340 Q HN 0.130 nan 8.270 nan 0.000 0.430 341 V N 1.510 121.324 119.914 -0.166 0.000 2.358 341 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 341 V C 1.645 177.640 176.094 -0.164 0.000 1.047 341 V CA 1.541 63.708 62.300 -0.221 0.000 1.035 341 V CB -0.466 31.071 31.823 -0.477 0.000 0.658 341 V HN 0.381 nan 8.190 nan 0.000 0.452 342 N N -0.552 118.053 118.700 -0.158 0.000 2.309 342 N HA -0.156 4.583 4.740 -0.003 0.000 0.182 342 N C 1.849 177.322 175.510 -0.061 0.000 1.018 342 N CA 1.513 54.503 53.050 -0.100 0.000 0.876 342 N CB -0.738 37.698 38.487 -0.085 0.000 0.972 342 N HN 0.590 nan 8.380 nan 0.000 0.434 343 C N 0.235 119.502 119.300 -0.055 0.000 2.432 343 C HA -0.031 4.427 4.460 -0.003 0.000 0.277 343 C C 2.659 177.634 174.990 -0.026 0.000 1.249 343 C CA 0.569 59.568 59.018 -0.032 0.000 1.725 343 C CB -0.962 26.763 27.740 -0.026 0.000 2.028 343 C HN 0.202 nan 8.230 nan 0.000 0.477 344 V N 1.239 121.133 119.914 -0.034 0.000 2.287 344 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 344 V C 2.329 178.416 176.094 -0.011 0.000 1.053 344 V CA 2.573 64.862 62.300 -0.018 0.000 1.027 344 V CB -0.613 31.197 31.823 -0.022 0.000 0.646 344 V HN 0.590 nan 8.190 nan 0.000 0.447 345 I N -0.612 119.942 120.570 -0.026 0.000 2.226 345 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 345 I C 2.553 178.663 176.117 -0.012 0.000 1.100 345 I CA 1.681 62.971 61.300 -0.017 0.000 1.374 345 I CB -0.375 37.607 38.000 -0.029 0.000 1.057 345 I HN 0.247 nan 8.210 nan 0.000 0.413 346 K N 0.601 120.991 120.400 -0.017 0.000 2.057 346 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 346 K C 2.195 178.790 176.600 -0.008 0.000 1.050 346 K CA 1.362 57.640 56.287 -0.014 0.000 0.935 346 K CB -0.469 32.021 32.500 -0.017 0.000 0.715 346 K HN 0.415 nan 8.250 nan 0.000 0.439 347 G N 0.892 109.690 108.800 -0.003 0.000 2.421 347 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.216 347 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.216 347 G C 1.560 176.471 174.900 0.018 0.000 1.171 347 G CA 0.801 45.906 45.100 0.008 0.000 0.775 347 G HN 0.093 nan 8.290 nan 0.000 0.543 348 V N 0.787 120.714 119.914 0.023 0.000 2.407 348 V HA -0.191 3.927 4.120 -0.003 0.000 0.248 348 V C 2.778 178.873 176.094 0.002 0.000 1.055 348 V CA 2.230 64.549 62.300 0.032 0.000 1.049 348 V CB -0.471 31.380 31.823 0.047 0.000 0.662 348 V HN 0.354 nan 8.190 nan 0.000 0.455 349 K N -0.236 120.158 120.400 -0.009 0.000 2.044 349 K HA -0.191 4.128 4.320 -0.003 0.000 0.210 349 K C 2.075 178.646 176.600 -0.047 0.000 1.049 349 K CA 1.768 58.037 56.287 -0.031 0.000 0.927 349 K CB -0.504 31.981 32.500 -0.024 0.000 0.713 349 K HN 0.344 nan 8.250 nan 0.000 0.443 350 V N 1.802 121.697 119.914 -0.031 0.000 2.343 350 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 350 V C 2.216 178.282 176.094 -0.046 0.000 1.051 350 V CA 1.619 63.898 62.300 -0.035 0.000 1.036 350 V CB -0.424 31.388 31.823 -0.017 0.000 0.654 350 V HN 0.292 nan 8.190 nan 0.000 0.451 351 L N -0.853 120.355 121.223 -0.025 0.000 2.131 351 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 351 L C 2.300 179.113 176.870 -0.095 0.000 1.092 351 L CA 1.572 56.392 54.840 -0.033 0.000 0.759 351 L CB -0.434 41.647 42.059 0.037 0.000 0.903 351 L HN 0.291 nan 8.230 nan 0.000 0.435 352 I N -0.933 119.558 120.570 -0.130 0.000 2.286 352 I HA -0.141 4.028 4.170 -0.003 0.000 0.245 352 I C 1.428 177.372 176.117 -0.288 0.000 1.104 352 I CA 0.417 61.544 61.300 -0.288 0.000 1.397 352 I CB -0.076 37.717 38.000 -0.344 0.000 1.072 352 I HN 0.236 nan 8.210 nan 0.000 0.417 356 K N 1.293 121.612 120.400 -0.135 0.000 2.097 356 K HA -0.046 4.273 4.320 -0.003 0.000 0.206 356 K C 1.741 178.277 176.600 -0.106 0.000 1.049 356 K CA 1.530 57.757 56.287 -0.099 0.000 0.933 356 K CB -0.017 32.408 32.500 -0.124 0.000 0.717 356 K HN 0.050 nan 8.250 nan 0.000 0.442 357 K N 0.837 121.170 120.400 -0.111 0.000 2.026 357 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 357 K C 2.084 178.599 176.600 -0.141 0.000 1.048 357 K CA 1.254 57.479 56.287 -0.104 0.000 0.929 357 K CB -0.228 32.222 32.500 -0.084 0.000 0.713 357 K HN 0.098 nan 8.250 nan 0.000 0.439 358 L N 1.120 122.237 121.223 -0.177 0.000 2.191 358 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 358 L C 2.163 178.731 176.870 -0.503 0.000 1.103 358 L CA 1.149 55.838 54.840 -0.251 0.000 0.769 358 L CB -0.447 41.504 42.059 -0.180 0.000 0.908 358 L HN 0.234 nan 8.230 nan 0.000 0.438 359 E N 0.770 120.646 120.200 -0.540 0.000 2.110 359 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 359 E C 1.455 177.911 176.600 -0.239 0.000 0.988 359 E CA 1.110 57.195 56.400 -0.526 0.000 0.804 359 E CB 0.035 29.620 29.700 -0.193 0.000 0.745 359 E HN 0.536 nan 8.360 nan 0.000 0.458 360 K N -0.224 120.081 120.400 -0.159 0.000 2.504 360 K HA 0.181 4.499 4.320 -0.003 0.000 0.199 360 K C 0.852 177.406 176.600 -0.076 0.000 1.028 360 K CA 0.444 56.678 56.287 -0.088 0.000 1.164 360 K CB 0.526 32.990 32.500 -0.060 0.000 0.877 360 K HN 0.144 nan 8.250 nan 0.000 0.508 361 G N 2.113 110.854 108.800 -0.099 0.000 2.258 361 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.274 361 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.274 361 G C -0.358 174.511 174.900 -0.051 0.000 1.021 361 G CA 0.452 45.515 45.100 -0.062 0.000 0.798 361 G HN 0.510 nan 8.290 nan 0.000 0.507 362 E N -0.243 119.919 120.200 -0.063 0.000 2.312 362 E HA 0.537 4.885 4.350 -0.003 0.000 0.259 362 E C 0.540 177.111 176.600 -0.048 0.000 1.122 362 E CA -0.065 56.306 56.400 -0.049 0.000 0.922 362 E CB 0.952 30.622 29.700 -0.049 0.000 1.109 362 E HN 0.177 nan 8.360 nan 0.000 0.442 363 S N 0.614 116.291 115.700 -0.037 0.000 2.586 363 S HA 0.215 4.684 4.470 -0.003 0.000 0.274 363 S C 0.522 175.100 174.600 -0.037 0.000 1.281 363 S CA -0.609 57.571 58.200 -0.032 0.000 1.035 363 S CB 0.281 63.466 63.200 -0.024 0.000 0.962 363 S HN 0.532 nan 8.310 nan 0.000 0.512 364 I N 0.475 121.024 120.570 -0.036 0.000 3.927 364 I HA 0.469 4.637 4.170 -0.003 0.000 0.332 364 I C 0.281 176.383 176.117 -0.026 0.000 1.485 364 I CA -0.258 61.020 61.300 -0.036 0.000 1.131 364 I CB 0.173 38.145 38.000 -0.046 0.000 1.092 364 I HN 0.351 nan 8.210 nan 0.000 0.410 365 D N 2.660 123.047 120.400 -0.021 0.000 2.178 365 D HA -0.175 4.463 4.640 -0.003 0.000 0.202 365 D C 1.700 177.993 176.300 -0.013 0.000 0.974 365 D CA 1.661 55.652 54.000 -0.015 0.000 0.841 365 D CB 0.040 40.833 40.800 -0.012 0.000 0.953 365 D HN 0.662 nan 8.370 nan 0.000 0.478 366 D N -0.383 120.008 120.400 -0.016 0.000 2.348 366 D HA -0.059 4.579 4.640 -0.003 0.000 0.211 366 D C 1.816 178.108 176.300 -0.015 0.000 0.998 366 D CA 0.177 54.169 54.000 -0.014 0.000 0.873 366 D CB -0.366 40.425 40.800 -0.015 0.000 0.925 366 D HN 0.259 nan 8.370 nan 0.000 0.524 367 L N 0.783 121.995 121.223 -0.018 0.000 2.513 367 L HA 0.121 4.460 4.340 -0.003 0.000 0.222 367 L C 0.797 177.659 176.870 -0.013 0.000 1.096 367 L CA -0.104 54.725 54.840 -0.019 0.000 0.857 367 L CB 0.396 42.439 42.059 -0.027 0.000 1.026 367 L HN -0.057 nan 8.230 nan 0.000 0.469 368 V N -0.399 119.509 119.914 -0.010 0.000 2.425 368 V HA 0.212 4.330 4.120 -0.003 0.000 0.276 368 V C -2.077 174.016 176.094 -0.002 0.000 1.017 368 V CA -1.712 60.586 62.300 -0.003 0.000 1.062 368 V CB -0.699 31.124 31.823 -0.000 0.000 0.997 368 V HN -0.012 nan 8.190 nan 0.000 0.476 369 P HA 0.086 nan 4.420 nan 0.000 0.264 369 P C 0.181 177.481 177.300 -0.000 0.000 1.179 369 P CA 0.282 63.381 63.100 -0.001 0.000 0.763 369 P CB 0.357 32.057 31.700 0.000 0.000 0.806 370 K N 0.000 120.399 120.400 -0.001 0.000 2.780 370 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 370 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 370 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543