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 1u0e_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLLEWHRANS ANLKLRELFE ADPERFNNFS LNLNTNHGHI DATA SEQUENCE LVDYSKNLVN KEVMQMLVEL AKSRGVEAAR DNMFSGSKIN YTEDRAVLHV DATA SEQUENCE ALRNRSNTPI KVDGKDVMPE VNRVLDKMKS FCQRVRSGDW KGYTGKSITD DATA SEQUENCE IINIGIGGSD LGPLMVTEAL KPYSKGGPRV WFVSNIDGTH IAKTLASLSP DATA SEQUENCE ETSLFIIASK TFTTQETITN AETAKEWFLE AAKDPSAVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMLEFWDWVG GRYSLWSAIG LSIALHVGFD HFEQLLSGAH DATA SEQUENCE WMDQHFLKTP LEKNAPVLLA LLGIWYINCY GCETHALLPY DQYMHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKL PEEARKELQA DATA SEQUENCE AGKSPEDLEK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GIMWDINSFD QWGVELGKQL AKKIEPELEG SSAVTSHDSS TNGLISFIKQ DATA SEQUENCE QRDTKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.636 177.584 0.086 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.090 19.000 0.150 0.000 0.831 2 A N 0.837 123.700 122.820 0.071 0.000 1.908 2 A HA 0.007 4.332 4.320 0.009 0.000 0.218 2 A C 1.950 179.533 177.584 -0.002 0.000 1.181 2 A CA 2.294 54.352 52.037 0.035 0.000 0.627 2 A CB -0.601 18.415 19.000 0.027 0.000 0.818 2 A HN 1.862 nan 8.150 nan 0.000 0.445 3 L N 0.458 121.647 121.223 -0.056 0.000 2.012 3 L HA -0.155 4.191 4.340 0.009 0.000 0.210 3 L C 2.681 179.379 176.870 -0.288 0.000 1.073 3 L CA 2.991 57.658 54.840 -0.288 0.000 0.748 3 L CB -0.968 40.703 42.059 -0.648 0.000 0.891 3 L HN 0.555 nan 8.230 nan 0.000 0.431 4 T N -2.859 111.615 114.554 -0.132 0.000 2.915 4 T HA -0.096 4.259 4.350 0.009 0.000 0.269 4 T C 1.854 176.650 174.700 0.160 0.000 1.071 4 T CA 0.684 62.829 62.100 0.075 0.000 1.132 4 T CB -0.397 68.562 68.868 0.152 0.000 0.878 4 T HN 0.269 nan 8.240 nan 0.000 0.479 5 R N 1.564 122.121 120.500 0.095 0.000 2.297 5 R HA 0.202 4.547 4.340 0.009 0.000 0.197 5 R C 0.755 177.111 176.300 0.093 0.000 0.943 5 R CA -0.080 56.073 56.100 0.089 0.000 1.038 5 R CB -0.509 29.826 30.300 0.059 0.000 0.957 5 R HN 0.438 nan 8.270 nan 0.000 0.484 6 N N 2.260 121.025 118.700 0.109 0.000 2.470 6 N HA 0.031 4.776 4.740 0.009 0.000 0.268 6 N C -1.966 173.631 175.510 0.145 0.000 1.136 6 N CA -1.510 51.603 53.050 0.106 0.000 0.961 6 N CB 1.867 40.405 38.487 0.085 0.000 1.067 6 N HN -0.155 nan 8.380 nan 0.000 0.468 7 P HA -0.062 nan 4.420 nan 0.000 0.218 7 P C 0.804 178.151 177.300 0.078 0.000 1.149 7 P CA 1.163 64.310 63.100 0.079 0.000 0.817 7 P CB 0.460 32.190 31.700 0.050 0.000 0.785 8 Q N -1.691 118.158 119.800 0.081 0.000 2.119 8 Q HA -0.110 4.236 4.340 0.009 0.000 0.201 8 Q C 1.888 177.951 176.000 0.105 0.000 0.972 8 Q CA 1.225 57.069 55.803 0.068 0.000 0.847 8 Q CB -1.242 27.526 28.738 0.049 0.000 0.903 8 Q HN 0.229 nan 8.270 nan 0.000 0.433 9 F N 1.022 120.983 119.950 0.018 0.000 2.113 9 F HA -0.194 4.338 4.527 0.009 0.000 0.297 9 F C 1.949 177.785 175.800 0.059 0.000 1.103 9 F CA 1.575 59.595 58.000 0.032 0.000 1.248 9 F CB -0.210 38.796 39.000 0.011 0.000 0.999 9 F HN 0.053 nan 8.300 nan 0.000 0.475 10 Q N 0.114 119.916 119.800 0.003 0.000 2.096 10 Q HA -0.292 4.053 4.340 0.009 0.000 0.204 10 Q C 2.191 178.146 176.000 -0.075 0.000 0.982 10 Q CA 2.231 57.992 55.803 -0.070 0.000 0.850 10 Q CB -0.312 28.457 28.738 0.051 0.000 0.901 10 Q HN 0.381 nan 8.270 nan 0.000 0.422 11 K N 0.735 121.127 120.400 -0.013 0.000 2.026 11 K HA -0.189 4.136 4.320 0.009 0.000 0.208 11 K C 1.880 178.515 176.600 0.057 0.000 1.048 11 K CA 0.965 57.271 56.287 0.031 0.000 0.929 11 K CB -0.286 32.237 32.500 0.039 0.000 0.713 11 K HN 0.127 nan 8.250 nan 0.000 0.439 12 L N 0.583 121.803 121.223 -0.005 0.000 2.012 12 L HA -0.123 4.223 4.340 0.009 0.000 0.210 12 L C 2.086 179.027 176.870 0.118 0.000 1.073 12 L CA 1.420 56.299 54.840 0.066 0.000 0.748 12 L CB -0.595 41.480 42.059 0.027 0.000 0.891 12 L HN 0.301 nan 8.230 nan 0.000 0.431 13 L N -0.333 120.772 121.223 -0.196 0.000 2.017 13 L HA -0.206 4.140 4.340 0.009 0.000 0.208 13 L C 2.535 179.410 176.870 0.009 0.000 1.073 13 L CA 2.012 56.725 54.840 -0.212 0.000 0.745 13 L CB -0.789 40.979 42.059 -0.485 0.000 0.894 13 L HN 0.439 nan 8.230 nan 0.000 0.432 14 E N -1.476 118.740 120.200 0.027 0.000 2.110 14 E HA -0.297 4.058 4.350 0.009 0.000 0.193 14 E C 2.046 178.723 176.600 0.128 0.000 0.988 14 E CA 1.472 57.908 56.400 0.061 0.000 0.804 14 E CB -0.633 29.094 29.700 0.046 0.000 0.745 14 E HN 0.529 nan 8.360 nan 0.000 0.458 15 W N 0.167 121.493 121.300 0.043 0.000 2.355 15 W HA -0.206 4.459 4.660 0.008 0.000 0.309 15 W C 2.484 179.072 176.519 0.115 0.000 1.206 15 W CA 2.349 59.742 57.345 0.080 0.000 1.284 15 W CB -0.630 28.891 29.460 0.102 0.000 1.145 15 W HN 0.365 nan 8.180 nan 0.000 0.502 16 H N -0.144 119.185 119.070 0.433 0.000 2.289 16 H HA -0.230 4.331 4.556 0.008 0.000 0.296 16 H C 2.335 177.608 175.328 -0.091 0.000 1.091 16 H CA 2.732 58.882 56.048 0.171 0.000 1.274 16 H CB -0.274 29.410 29.762 -0.131 0.000 1.364 16 H HN -0.018 nan 8.280 nan 0.000 0.490 17 R N -0.074 120.447 120.500 0.036 0.000 2.091 17 R HA -0.099 4.246 4.340 0.009 0.000 0.238 17 R C 2.274 178.483 176.300 -0.151 0.000 1.136 17 R CA 1.539 57.611 56.100 -0.046 0.000 0.959 17 R CB -0.476 29.821 30.300 -0.004 0.000 0.856 17 R HN 0.468 nan 8.270 nan 0.000 0.437 18 A N -0.779 121.922 122.820 -0.199 0.000 2.030 18 A HA 0.067 4.393 4.320 0.009 0.000 0.215 18 A C 1.313 178.672 177.584 -0.375 0.000 1.164 18 A CA 0.988 52.873 52.037 -0.254 0.000 0.697 18 A CB 0.116 18.973 19.000 -0.239 0.000 0.827 18 A HN 0.363 nan 8.150 nan 0.000 0.457 19 N N -1.078 117.281 118.700 -0.569 0.000 2.211 19 N HA -0.034 4.712 4.740 0.009 0.000 0.216 19 N C 1.681 176.913 175.510 -0.462 0.000 1.240 19 N CA 1.075 53.693 53.050 -0.719 0.000 0.895 19 N CB 0.231 37.728 38.487 -1.650 0.000 1.102 19 N HN 0.502 nan 8.380 nan 0.000 0.498 20 S N 1.199 116.660 115.700 -0.399 0.000 2.368 20 S HA -0.015 4.461 4.470 0.009 0.000 0.224 20 S C 2.151 176.695 174.600 -0.093 0.000 1.029 20 S CA 1.004 59.064 58.200 -0.234 0.000 0.988 20 S CB -0.303 62.311 63.200 -0.977 0.000 0.838 20 S HN 0.224 nan 8.310 nan 0.000 0.462 21 A N 2.341 125.067 122.820 -0.157 0.000 2.076 21 A HA -0.095 4.231 4.320 0.009 0.000 0.220 21 A C 1.980 179.557 177.584 -0.011 0.000 1.160 21 A CA 1.588 53.593 52.037 -0.053 0.000 0.653 21 A CB -1.053 17.904 19.000 -0.071 0.000 0.801 21 A HN 0.766 nan 8.150 nan 0.000 0.455 22 N N -0.860 117.817 118.700 -0.039 0.000 2.409 22 N HA 0.126 4.872 4.740 0.009 0.000 0.179 22 N C -0.126 175.418 175.510 0.057 0.000 1.032 22 N CA -0.158 52.887 53.050 -0.009 0.000 0.898 22 N CB -0.055 38.399 38.487 -0.055 0.000 0.971 22 N HN 0.385 nan 8.380 nan 0.000 0.441 23 L N 1.973 123.264 121.223 0.114 0.000 2.361 23 L HA 0.168 4.514 4.340 0.009 0.000 0.278 23 L C -0.187 176.780 176.870 0.161 0.000 1.113 23 L CA 0.131 55.083 54.840 0.186 0.000 0.849 23 L CB 0.486 42.740 42.059 0.324 0.000 1.155 23 L HN -0.015 nan 8.230 nan 0.000 0.452 24 K N 5.155 125.634 120.400 0.131 0.000 2.426 24 K HA 0.311 4.636 4.320 0.009 0.000 0.254 24 K C 0.613 177.290 176.600 0.128 0.000 0.936 24 K CA -0.599 55.758 56.287 0.117 0.000 0.801 24 K CB 2.355 34.908 32.500 0.088 0.000 1.139 24 K HN 0.482 nan 8.250 nan 0.000 0.424 25 L N 1.701 123.011 121.223 0.145 0.000 2.042 25 L HA -0.172 4.173 4.340 0.009 0.000 0.210 25 L C 2.279 179.302 176.870 0.255 0.000 1.076 25 L CA 1.569 56.531 54.840 0.204 0.000 0.749 25 L CB -0.271 41.906 42.059 0.196 0.000 0.893 25 L HN 0.544 nan 8.230 nan 0.000 0.432 26 R N 0.170 120.762 120.500 0.152 0.000 2.096 26 R HA -0.211 4.135 4.340 0.009 0.000 0.240 26 R C 2.222 178.606 176.300 0.141 0.000 1.139 26 R CA 1.896 58.069 56.100 0.122 0.000 0.952 26 R CB -0.392 29.946 30.300 0.064 0.000 0.854 26 R HN 0.484 nan 8.270 nan 0.000 0.436 27 E N 0.540 120.806 120.200 0.109 0.000 2.106 27 E HA -0.157 4.198 4.350 0.009 0.000 0.192 27 E C 2.101 178.746 176.600 0.075 0.000 0.984 27 E CA 0.893 57.343 56.400 0.083 0.000 0.806 27 E CB -0.092 29.648 29.700 0.066 0.000 0.750 27 E HN 0.283 nan 8.360 nan 0.000 0.458 28 L N -0.190 121.074 121.223 0.068 0.000 2.083 28 L HA -0.168 4.177 4.340 0.009 0.000 0.209 28 L C 2.138 178.941 176.870 -0.110 0.000 1.083 28 L CA 1.044 55.859 54.840 -0.041 0.000 0.752 28 L CB -0.234 41.757 42.059 -0.114 0.000 0.899 28 L HN 0.107 nan 8.230 nan 0.000 0.433 29 F N -0.081 119.852 119.950 -0.027 0.000 2.234 29 F HA -0.123 4.412 4.527 0.013 0.000 0.296 29 F C 2.480 178.278 175.800 -0.004 0.000 1.089 29 F CA 1.011 58.998 58.000 -0.021 0.000 1.343 29 F CB -0.102 38.883 39.000 -0.024 0.000 1.040 29 F HN 0.009 nan 8.300 nan 0.000 0.498 30 E N -0.021 120.279 120.200 0.167 0.000 2.077 30 E HA -0.176 4.180 4.350 0.009 0.000 0.193 30 E C 2.255 178.892 176.600 0.062 0.000 0.989 30 E CA 1.061 57.520 56.400 0.098 0.000 0.800 30 E CB -0.231 29.514 29.700 0.075 0.000 0.746 30 E HN 0.338 nan 8.360 nan 0.000 0.452 31 A N 0.554 123.400 122.820 0.043 0.000 2.119 31 A HA -0.072 4.254 4.320 0.009 0.000 0.216 31 A C 0.537 178.133 177.584 0.019 0.000 1.152 31 A CA 0.770 52.823 52.037 0.027 0.000 0.708 31 A CB 0.283 19.296 19.000 0.021 0.000 0.805 31 A HN 0.128 nan 8.150 nan 0.000 0.460 32 D N -1.622 118.782 120.400 0.007 0.000 2.386 32 D HA 0.287 4.933 4.640 0.009 0.000 0.247 32 D C -2.094 174.220 176.300 0.024 0.000 1.336 32 D CA -1.632 52.369 54.000 0.002 0.000 0.976 32 D CB 1.569 42.347 40.800 -0.036 0.000 1.257 32 D HN -0.045 nan 8.370 nan 0.000 0.570 33 P HA -0.048 nan 4.420 nan 0.000 0.223 33 P C 0.483 177.840 177.300 0.095 0.000 1.151 33 P CA 0.609 63.756 63.100 0.079 0.000 0.787 33 P CB 0.544 32.281 31.700 0.063 0.000 0.788 34 E N -0.231 120.014 120.200 0.075 0.000 2.445 34 E HA 0.004 4.359 4.350 0.009 0.000 0.189 34 E C 1.892 178.554 176.600 0.103 0.000 1.069 34 E CA -0.136 56.317 56.400 0.088 0.000 0.871 34 E CB -0.166 29.568 29.700 0.057 0.000 0.991 34 E HN 0.304 nan 8.360 nan 0.000 0.481 35 R N 0.258 120.799 120.500 0.069 0.000 2.083 35 R HA -0.183 4.162 4.340 0.009 0.000 0.237 35 R C 2.117 178.477 176.300 0.100 0.000 1.137 35 R CA 1.401 57.489 56.100 -0.021 0.000 0.951 35 R CB -0.325 29.677 30.300 -0.497 0.000 0.851 35 R HN 0.164 nan 8.270 nan 0.000 0.434 36 F N 1.871 121.856 119.950 0.058 0.000 2.126 36 F HA -0.211 4.322 4.527 0.010 0.000 0.299 36 F C 1.766 177.598 175.800 0.054 0.000 1.096 36 F CA 1.673 59.730 58.000 0.094 0.000 1.255 36 F CB -0.355 38.727 39.000 0.137 0.000 0.997 36 F HN 0.089 nan 8.300 nan 0.000 0.479 37 N N 0.818 119.500 118.700 -0.029 0.000 2.120 37 N HA -0.179 4.566 4.740 0.009 0.000 0.188 37 N C 1.247 176.631 175.510 -0.210 0.000 1.024 37 N CA 1.500 54.456 53.050 -0.156 0.000 0.852 37 N CB -0.604 37.894 38.487 0.018 0.000 1.003 37 N HN 0.415 nan 8.380 nan 0.000 0.424 38 N N -0.388 118.233 118.700 -0.131 0.000 2.373 38 N HA 0.037 4.783 4.740 0.009 0.000 0.181 38 N C -0.179 175.029 175.510 -0.503 0.000 1.082 38 N CA 0.242 53.139 53.050 -0.256 0.000 0.885 38 N CB 0.140 38.487 38.487 -0.233 0.000 0.977 38 N HN 0.167 nan 8.380 nan 0.000 0.462 39 F N 0.762 120.450 119.950 -0.436 0.000 2.928 39 F HA 0.305 4.838 4.527 0.010 0.000 0.337 39 F C 0.417 175.442 175.800 -1.291 0.000 1.259 39 F CA -0.635 56.846 58.000 -0.865 0.000 1.267 39 F CB 0.198 38.794 39.000 -0.674 0.000 0.986 39 F HN -0.204 nan 8.300 nan 0.000 0.507 40 S N -0.202 115.115 115.700 -0.637 0.000 2.570 40 S HA 0.823 5.299 4.470 0.009 0.000 0.270 40 S C -1.376 173.178 174.600 -0.077 0.000 1.149 40 S CA -0.837 57.139 58.200 -0.374 0.000 0.837 40 S CB 1.982 64.812 63.200 -0.615 0.000 1.124 40 S HN 0.114 nan 8.310 nan 0.000 0.465 41 L N 2.333 123.609 121.223 0.089 0.000 2.372 41 L HA 0.519 4.865 4.340 0.009 0.000 0.273 41 L C -0.745 176.197 176.870 0.121 0.000 0.989 41 L CA -0.696 54.219 54.840 0.125 0.000 0.841 41 L CB 1.829 44.006 42.059 0.198 0.000 1.225 41 L HN 0.748 nan 8.230 nan 0.000 0.414 42 N N 5.021 123.787 118.700 0.110 0.000 2.558 42 N HA 0.324 5.069 4.740 0.009 0.000 0.233 42 N C -0.973 174.642 175.510 0.175 0.000 1.038 42 N CA -0.251 52.899 53.050 0.166 0.000 0.934 42 N CB 0.602 39.194 38.487 0.175 0.000 1.175 42 N HN 0.515 nan 8.380 nan 0.000 0.512 43 L N 2.610 123.921 121.223 0.148 0.000 2.278 43 L HA 0.271 4.616 4.340 0.009 0.000 0.287 43 L C 0.641 177.452 176.870 -0.098 0.000 1.072 43 L CA -0.637 54.263 54.840 0.100 0.000 0.819 43 L CB 0.448 42.568 42.059 0.102 0.000 1.176 43 L HN 0.381 nan 8.230 nan 0.000 0.435 44 N N 1.832 120.431 118.700 -0.169 0.000 2.437 44 N HA 0.069 4.814 4.740 0.009 0.000 0.243 44 N C 0.910 176.218 175.510 -0.337 0.000 1.041 44 N CA -0.254 52.455 53.050 -0.568 0.000 0.940 44 N CB 1.331 39.523 38.487 -0.491 0.000 1.133 44 N HN 0.649 nan 8.380 nan 0.000 0.506 45 T N 0.573 114.767 114.554 -0.601 0.000 3.100 45 T HA 0.021 4.376 4.350 0.009 0.000 0.253 45 T C 0.889 175.307 174.700 -0.471 0.000 1.118 45 T CA 0.205 61.786 62.100 -0.865 0.000 1.058 45 T CB -0.183 68.057 68.868 -1.047 0.000 0.953 45 T HN 0.574 nan 8.240 nan 0.000 0.515 46 N N 1.072 119.522 118.700 -0.417 0.000 2.900 46 N HA -0.200 4.545 4.740 0.009 0.000 0.240 46 N C -0.316 174.696 175.510 -0.829 0.000 0.953 46 N CA 1.513 54.270 53.050 -0.487 0.000 0.950 46 N CB -1.735 36.520 38.487 -0.387 0.000 1.102 46 N HN 0.754 nan 8.380 nan 0.000 0.593 47 H N -1.118 117.652 119.070 -0.500 0.000 2.637 47 H HA 0.573 5.134 4.556 0.009 0.000 0.245 47 H C 1.076 176.214 175.328 -0.317 0.000 1.190 47 H CA 0.491 56.204 56.048 -0.559 0.000 0.934 47 H CB 0.271 29.277 29.762 -1.260 0.000 1.950 47 H HN 0.481 nan 8.280 nan 0.000 0.614 48 G N 0.541 109.265 108.800 -0.127 0.000 2.459 48 G HA2 -0.108 3.857 3.960 0.009 0.000 0.685 48 G HA3 -0.108 3.857 3.960 0.009 0.000 0.685 48 G C -1.331 173.559 174.900 -0.016 0.000 1.303 48 G CA -1.034 44.084 45.100 0.030 0.000 0.907 48 G HN 0.385 nan 8.290 nan 0.000 0.632 49 H N -0.611 118.461 119.070 0.003 0.000 2.479 49 H HA 0.602 5.163 4.556 0.009 0.000 0.335 49 H C -0.103 175.272 175.328 0.079 0.000 1.142 49 H CA -0.279 55.777 56.048 0.013 0.000 1.234 49 H CB 1.906 31.691 29.762 0.037 0.000 1.503 49 H HN 0.373 nan 8.280 nan 0.000 0.510 50 I N 3.954 124.615 120.570 0.151 0.000 2.382 50 I HA 0.036 4.212 4.170 0.009 0.000 0.285 50 I C -0.697 175.544 176.117 0.207 0.000 1.007 50 I CA -0.687 60.734 61.300 0.201 0.000 1.142 50 I CB 1.550 39.617 38.000 0.111 0.000 1.289 50 I HN 0.142 nan 8.210 nan 0.000 0.453 51 L N 8.814 130.183 121.223 0.243 0.000 2.260 51 L HA 0.432 4.778 4.340 0.009 0.000 0.289 51 L C -0.518 176.505 176.870 0.256 0.000 1.057 51 L CA -0.122 54.858 54.840 0.234 0.000 0.811 51 L CB 1.245 43.451 42.059 0.245 0.000 1.184 51 L HN 0.315 nan 8.230 nan 0.000 0.429 52 V N 5.084 125.140 119.914 0.236 0.000 2.288 52 V HA 0.260 4.386 4.120 0.009 0.000 0.266 52 V C -0.386 175.893 176.094 0.309 0.000 1.048 52 V CA -0.577 61.887 62.300 0.274 0.000 0.842 52 V CB 0.859 32.823 31.823 0.235 0.000 1.064 52 V HN 0.727 nan 8.190 nan 0.000 0.472 53 D N 4.386 124.970 120.400 0.307 0.000 2.428 53 D HA 0.184 4.829 4.640 0.009 0.000 0.221 53 D C 0.263 176.739 176.300 0.293 0.000 1.123 53 D CA -0.509 53.647 54.000 0.259 0.000 0.869 53 D CB 0.764 41.787 40.800 0.372 0.000 1.032 53 D HN 0.639 nan 8.370 nan 0.000 0.506 54 Y N 1.500 121.922 120.300 0.203 0.000 2.658 54 Y HA 0.235 4.790 4.550 0.009 0.000 0.276 54 Y C 1.530 177.565 175.900 0.224 0.000 1.167 54 Y CA -0.245 57.984 58.100 0.214 0.000 1.230 54 Y CB -0.301 38.276 38.460 0.195 0.000 1.144 54 Y HN 0.213 nan 8.280 nan 0.000 0.529 55 S N 0.241 115.971 115.700 0.050 0.000 2.436 55 S HA -0.045 4.431 4.470 0.009 0.000 0.228 55 S C 1.141 175.846 174.600 0.175 0.000 1.014 55 S CA 0.253 58.457 58.200 0.006 0.000 0.950 55 S CB -0.272 63.009 63.200 0.135 0.000 0.784 55 S HN 0.498 nan 8.310 nan 0.000 0.504 56 K N 1.988 122.570 120.400 0.303 0.000 2.790 56 K HA 0.248 4.574 4.320 0.009 0.000 0.229 56 K C -0.397 176.343 176.600 0.233 0.000 1.040 56 K CA -0.123 56.344 56.287 0.301 0.000 1.211 56 K CB -0.200 32.373 32.500 0.120 0.000 1.002 56 K HN 0.387 nan 8.250 nan 0.000 0.479 57 N N 0.770 119.609 118.700 0.232 0.000 2.430 57 N HA 0.224 4.970 4.740 0.009 0.000 0.298 57 N C -0.147 175.526 175.510 0.271 0.000 1.130 57 N CA -0.521 52.721 53.050 0.320 0.000 0.894 57 N CB 1.480 40.210 38.487 0.404 0.000 1.209 57 N HN 0.020 nan 8.380 nan 0.000 0.503 58 L N 1.949 123.432 121.223 0.434 0.000 2.511 58 L HA 0.141 4.486 4.340 0.009 0.000 0.239 58 L C -0.053 177.090 176.870 0.455 0.000 1.400 58 L CA -0.311 54.798 54.840 0.449 0.000 1.226 58 L CB -0.649 41.743 42.059 0.555 0.000 1.475 58 L HN 0.227 nan 8.230 nan 0.000 0.428 59 V N -2.053 117.947 119.914 0.144 0.000 3.078 59 V HA 0.746 4.871 4.120 0.009 0.000 0.311 59 V C -0.776 175.252 176.094 -0.111 0.000 1.138 59 V CA -0.835 61.430 62.300 -0.058 0.000 1.007 59 V CB 2.198 33.950 31.823 -0.118 0.000 1.045 59 V HN 0.427 nan 8.190 nan 0.000 0.432 60 N N 0.970 119.623 118.700 -0.079 0.000 3.283 60 N HA 0.430 5.175 4.740 0.009 0.000 0.338 60 N C 0.588 176.203 175.510 0.175 0.000 1.517 60 N CA -0.438 52.634 53.050 0.037 0.000 0.733 60 N CB 1.144 39.651 38.487 0.033 0.000 1.797 60 N HN 0.717 nan 8.380 nan 0.000 0.637 61 K N -0.094 120.429 120.400 0.205 0.000 2.020 61 K HA -0.212 4.113 4.320 0.009 0.000 0.212 61 K C 1.502 178.044 176.600 -0.097 0.000 1.050 61 K CA 1.833 58.148 56.287 0.047 0.000 0.929 61 K CB -0.180 32.335 32.500 0.025 0.000 0.714 61 K HN 0.666 nan 8.250 nan 0.000 0.443 62 E N -0.078 120.036 120.200 -0.143 0.000 2.051 62 E HA -0.179 4.176 4.350 0.009 0.000 0.192 62 E C 1.887 178.211 176.600 -0.459 0.000 0.991 62 E CA 1.510 57.752 56.400 -0.264 0.000 0.799 62 E CB 0.095 29.648 29.700 -0.244 0.000 0.748 62 E HN 0.162 nan 8.360 nan 0.000 0.449 63 V N 1.180 120.713 119.914 -0.635 0.000 2.287 63 V HA -0.316 3.809 4.120 0.009 0.000 0.248 63 V C 2.501 178.269 176.094 -0.543 0.000 1.053 63 V CA 1.747 63.554 62.300 -0.821 0.000 1.027 63 V CB -0.458 30.759 31.823 -1.010 0.000 0.646 63 V HN 0.419 nan 8.190 nan 0.000 0.447 64 M N -0.700 118.699 119.600 -0.335 0.000 2.159 64 M HA -0.201 4.284 4.480 0.009 0.000 0.263 64 M C 2.211 178.383 176.300 -0.213 0.000 1.063 64 M CA 1.633 56.797 55.300 -0.228 0.000 1.110 64 M CB -1.277 31.260 32.600 -0.105 0.000 1.374 64 M HN 0.431 nan 8.290 nan 0.000 0.411 65 Q N -0.432 119.243 119.800 -0.209 0.000 2.050 65 Q HA -0.094 4.251 4.340 0.009 0.000 0.202 65 Q C 2.178 178.075 176.000 -0.171 0.000 0.980 65 Q CA 1.394 57.096 55.803 -0.170 0.000 0.840 65 Q CB -0.109 28.539 28.738 -0.151 0.000 0.898 65 Q HN 0.484 nan 8.270 nan 0.000 0.424 66 M N 0.026 119.490 119.600 -0.227 0.000 2.159 66 M HA -0.193 4.292 4.480 0.009 0.000 0.263 66 M C 2.039 178.249 176.300 -0.151 0.000 1.063 66 M CA 1.305 56.488 55.300 -0.194 0.000 1.110 66 M CB -0.180 32.260 32.600 -0.268 0.000 1.374 66 M HN 0.249 nan 8.290 nan 0.000 0.411 67 L N -0.936 120.169 121.223 -0.196 0.000 2.027 67 L HA -0.159 4.186 4.340 0.009 0.000 0.206 67 L C 2.403 179.209 176.870 -0.106 0.000 1.074 67 L CA 0.766 55.521 54.840 -0.142 0.000 0.745 67 L CB -0.632 41.309 42.059 -0.197 0.000 0.898 67 L HN 0.080 nan 8.230 nan 0.000 0.433 68 V N -0.415 119.427 119.914 -0.120 0.000 2.332 68 V HA -0.260 3.866 4.120 0.009 0.000 0.248 68 V C 2.560 178.608 176.094 -0.076 0.000 1.055 68 V CA 1.610 63.852 62.300 -0.097 0.000 1.038 68 V CB -0.492 31.269 31.823 -0.103 0.000 0.651 68 V HN 0.428 nan 8.190 nan 0.000 0.450 69 E N -0.251 119.904 120.200 -0.075 0.000 2.077 69 E HA -0.212 4.144 4.350 0.009 0.000 0.193 69 E C 2.142 178.721 176.600 -0.035 0.000 0.989 69 E CA 1.169 57.537 56.400 -0.054 0.000 0.800 69 E CB -0.364 29.304 29.700 -0.053 0.000 0.746 69 E HN 0.460 nan 8.360 nan 0.000 0.452 70 L N 1.040 122.247 121.223 -0.026 0.000 2.042 70 L HA -0.130 4.216 4.340 0.009 0.000 0.210 70 L C 2.223 179.077 176.870 -0.026 0.000 1.076 70 L CA 2.164 57.004 54.840 0.000 0.000 0.749 70 L CB -0.868 41.215 42.059 0.041 0.000 0.893 70 L HN 0.030 nan 8.230 nan 0.000 0.432 71 A N -0.694 122.098 122.820 -0.046 0.000 1.908 71 A HA -0.253 4.073 4.320 0.009 0.000 0.218 71 A C 2.359 179.917 177.584 -0.044 0.000 1.181 71 A CA 2.071 54.075 52.037 -0.055 0.000 0.627 71 A CB -0.529 18.438 19.000 -0.054 0.000 0.818 71 A HN 0.519 nan 8.150 nan 0.000 0.445 72 K N 0.080 120.455 120.400 -0.042 0.000 2.026 72 K HA -0.120 4.205 4.320 0.009 0.000 0.208 72 K C 2.270 178.852 176.600 -0.031 0.000 1.048 72 K CA 1.695 57.958 56.287 -0.040 0.000 0.929 72 K CB -0.252 32.221 32.500 -0.045 0.000 0.713 72 K HN 0.644 nan 8.250 nan 0.000 0.439 73 S N 0.477 116.163 115.700 -0.024 0.000 2.607 73 S HA 0.037 4.512 4.470 0.009 0.000 0.224 73 S C 1.482 176.073 174.600 -0.015 0.000 0.969 73 S CA 0.325 58.517 58.200 -0.015 0.000 0.927 73 S CB 0.097 63.295 63.200 -0.003 0.000 0.772 73 S HN 0.128 nan 8.310 nan 0.000 0.533 74 R N 0.561 121.046 120.500 -0.026 0.000 2.334 74 R HA 0.280 4.626 4.340 0.009 0.000 0.216 74 R C 1.406 177.688 176.300 -0.032 0.000 0.905 74 R CA 0.568 56.647 56.100 -0.035 0.000 1.064 74 R CB -0.309 29.953 30.300 -0.063 0.000 1.046 74 R HN 0.616 nan 8.270 nan 0.000 0.508 75 G N 0.713 109.499 108.800 -0.024 0.000 2.132 75 G HA2 -0.251 3.714 3.960 0.009 0.000 0.228 75 G HA3 -0.251 3.714 3.960 0.009 0.000 0.228 75 G C 0.847 175.747 174.900 0.000 0.000 1.000 75 G CA 0.321 45.414 45.100 -0.012 0.000 0.693 75 G HN 0.161 nan 8.290 nan 0.000 0.515 76 V N 0.093 120.003 119.914 -0.007 0.000 2.343 76 V HA -0.191 3.935 4.120 0.009 0.000 0.247 76 V C 2.643 178.777 176.094 0.066 0.000 1.051 76 V CA 2.837 65.156 62.300 0.032 0.000 1.036 76 V CB -0.374 31.464 31.823 0.025 0.000 0.654 76 V HN 0.662 nan 8.190 nan 0.000 0.451 77 E N 0.230 120.426 120.200 -0.005 0.000 2.077 77 E HA -0.201 4.155 4.350 0.009 0.000 0.193 77 E C 2.339 178.912 176.600 -0.045 0.000 0.989 77 E CA 1.348 57.711 56.400 -0.061 0.000 0.800 77 E CB -0.320 29.324 29.700 -0.094 0.000 0.746 77 E HN 0.612 nan 8.360 nan 0.000 0.452 78 A N 1.565 124.378 122.820 -0.011 0.000 1.898 78 A HA -0.063 4.262 4.320 0.009 0.000 0.216 78 A C 2.406 180.027 177.584 0.061 0.000 1.181 78 A CA 1.584 53.623 52.037 0.002 0.000 0.620 78 A CB -0.572 18.429 19.000 0.002 0.000 0.819 78 A HN 0.282 nan 8.150 nan 0.000 0.442 79 A N -0.162 122.735 122.820 0.129 0.000 1.902 79 A HA -0.180 4.146 4.320 0.009 0.000 0.217 79 A C 2.274 180.114 177.584 0.426 0.000 1.181 79 A CA 1.751 53.950 52.037 0.270 0.000 0.623 79 A CB -0.541 18.609 19.000 0.250 0.000 0.818 79 A HN 0.562 nan 8.150 nan 0.000 0.443 80 R N -0.289 120.442 120.500 0.386 0.000 2.083 80 R HA -0.192 4.154 4.340 0.009 0.000 0.237 80 R C 1.366 177.687 176.300 0.034 0.000 1.137 80 R CA 2.038 58.244 56.100 0.177 0.000 0.951 80 R CB -0.479 29.746 30.300 -0.126 0.000 0.851 80 R HN 0.419 nan 8.270 nan 0.000 0.434 81 D N 0.167 120.534 120.400 -0.055 0.000 2.144 81 D HA -0.131 4.515 4.640 0.009 0.000 0.199 81 D C 1.530 177.831 176.300 0.002 0.000 0.984 81 D CA 1.313 55.261 54.000 -0.086 0.000 0.834 81 D CB -0.465 40.265 40.800 -0.117 0.000 0.955 81 D HN 0.450 nan 8.370 nan 0.000 0.465 82 N N -0.098 118.625 118.700 0.038 0.000 2.120 82 N HA -0.132 4.613 4.740 0.009 0.000 0.188 82 N C 1.883 177.398 175.510 0.009 0.000 1.024 82 N CA 0.636 53.709 53.050 0.038 0.000 0.852 82 N CB -0.084 38.453 38.487 0.084 0.000 1.003 82 N HN 0.118 nan 8.380 nan 0.000 0.424 83 M N 0.297 119.908 119.600 0.017 0.000 2.065 83 M HA -0.174 4.311 4.480 0.009 0.000 0.259 83 M C 1.265 177.426 176.300 -0.233 0.000 1.069 83 M CA 1.774 56.977 55.300 -0.162 0.000 1.110 83 M CB -0.110 32.280 32.600 -0.351 0.000 1.328 83 M HN 0.044 nan 8.290 nan 0.000 0.405 84 F N 0.198 119.983 119.950 -0.274 0.000 2.365 84 F HA -0.121 4.411 4.527 0.009 0.000 0.300 84 F C 2.670 178.332 175.800 -0.231 0.000 1.090 84 F CA 1.487 59.327 58.000 -0.267 0.000 1.408 84 F CB -0.494 38.346 39.000 -0.266 0.000 1.060 84 F HN 0.380 nan 8.300 nan 0.000 0.534 85 S N -1.177 114.500 115.700 -0.039 0.000 2.575 85 S HA 0.366 4.842 4.470 0.009 0.000 0.215 85 S C 1.672 176.188 174.600 -0.140 0.000 0.966 85 S CA 0.355 58.506 58.200 -0.081 0.000 0.911 85 S CB 0.061 63.226 63.200 -0.058 0.000 0.780 85 S HN 0.514 nan 8.310 nan 0.000 0.514 86 G N 0.916 109.601 108.800 -0.192 0.000 2.141 86 G HA2 -0.258 3.707 3.960 0.009 0.000 0.242 86 G HA3 -0.258 3.707 3.960 0.009 0.000 0.242 86 G C 0.105 174.915 174.900 -0.150 0.000 0.982 86 G CA 0.200 45.156 45.100 -0.239 0.000 0.662 86 G HN 0.857 nan 8.290 nan 0.000 0.527 87 S N -0.281 115.363 115.700 -0.093 0.000 2.573 87 S HA 0.358 4.834 4.470 0.009 0.000 0.277 87 S C 0.972 175.565 174.600 -0.012 0.000 1.346 87 S CA 0.329 58.508 58.200 -0.034 0.000 1.034 87 S CB 0.350 63.549 63.200 -0.002 0.000 0.879 87 S HN 0.344 nan 8.310 nan 0.000 0.528 88 K N 3.987 124.407 120.400 0.034 0.000 2.480 88 K HA 0.165 4.491 4.320 0.009 0.000 0.241 88 K C 1.077 177.757 176.600 0.134 0.000 1.261 88 K CA -0.031 56.300 56.287 0.072 0.000 1.193 88 K CB -0.482 32.072 32.500 0.089 0.000 1.598 88 K HN 0.642 nan 8.250 nan 0.000 0.278 89 I N -2.318 118.325 120.570 0.122 0.000 2.928 89 I HA -0.045 4.130 4.170 0.009 0.000 0.266 89 I C 0.756 177.039 176.117 0.278 0.000 1.234 89 I CA 0.262 61.703 61.300 0.235 0.000 1.483 89 I CB -0.045 38.096 38.000 0.236 0.000 1.097 89 I HN 0.125 nan 8.210 nan 0.000 0.455 90 N N 1.810 120.606 118.700 0.160 0.000 2.895 90 N HA -0.041 4.705 4.740 0.009 0.000 0.277 90 N C 0.624 176.190 175.510 0.093 0.000 1.185 90 N CA -0.270 52.847 53.050 0.110 0.000 1.106 90 N CB -0.131 38.436 38.487 0.132 0.000 1.422 90 N HN 0.551 nan 8.380 nan 0.000 0.521 91 Y N 0.207 120.632 120.300 0.208 0.000 2.457 91 Y HA 0.050 4.605 4.550 0.009 0.000 0.292 91 Y C 2.093 178.104 175.900 0.184 0.000 1.125 91 Y CA 0.920 59.121 58.100 0.167 0.000 1.254 91 Y CB -0.947 37.595 38.460 0.137 0.000 1.012 91 Y HN 0.284 nan 8.280 nan 0.000 0.555 92 T N -2.050 112.601 114.554 0.162 0.000 2.985 92 T HA -0.025 4.330 4.350 0.009 0.000 0.266 92 T C 1.205 176.126 174.700 0.369 0.000 1.076 92 T CA 1.158 63.449 62.100 0.318 0.000 1.135 92 T CB -0.270 68.861 68.868 0.439 0.000 0.890 92 T HN 0.557 nan 8.240 nan 0.000 0.480 93 E N 0.870 121.249 120.200 0.298 0.000 2.481 93 E HA 0.129 4.485 4.350 0.009 0.000 0.198 93 E C -0.130 176.587 176.600 0.195 0.000 1.027 93 E CA 0.044 56.603 56.400 0.265 0.000 0.900 93 E CB 0.084 29.881 29.700 0.163 0.000 0.993 93 E HN 0.487 nan 8.360 nan 0.000 0.482 94 D N 1.557 122.072 120.400 0.190 0.000 2.812 94 D HA -0.197 4.449 4.640 0.009 0.000 0.237 94 D C -0.904 175.482 176.300 0.144 0.000 1.162 94 D CA 0.794 54.893 54.000 0.164 0.000 0.740 94 D CB -0.603 40.284 40.800 0.145 0.000 1.000 94 D HN 0.091 nan 8.370 nan 0.000 0.416 95 R N 0.050 120.635 120.500 0.142 0.000 2.725 95 R HA 0.815 5.160 4.340 0.009 0.000 0.277 95 R C -0.104 176.266 176.300 0.115 0.000 0.987 95 R CA -0.462 55.724 56.100 0.144 0.000 0.901 95 R CB 1.632 32.023 30.300 0.152 0.000 1.207 95 R HN 0.186 nan 8.270 nan 0.000 0.463 96 A N 1.382 124.274 122.820 0.119 0.000 2.327 96 A HA 0.428 4.754 4.320 0.009 0.000 0.255 96 A C -0.400 177.193 177.584 0.015 0.000 1.099 96 A CA -0.220 51.828 52.037 0.020 0.000 0.801 96 A CB 0.634 19.581 19.000 -0.089 0.000 1.062 96 A HN 0.365 nan 8.150 nan 0.000 0.496 97 V N 1.589 121.397 119.914 -0.176 0.000 2.385 97 V HA 0.312 4.438 4.120 0.009 0.000 0.277 97 V C -0.259 175.570 176.094 -0.442 0.000 1.012 97 V CA 0.113 62.208 62.300 -0.341 0.000 0.832 97 V CB 0.586 31.913 31.823 -0.826 0.000 1.028 97 V HN 0.716 nan 8.190 nan 0.000 0.436 98 L N 4.783 125.895 121.223 -0.185 0.000 3.193 98 L HA 0.290 4.635 4.340 0.009 0.000 0.305 98 L C 1.811 178.653 176.870 -0.047 0.000 1.299 98 L CA -0.259 54.402 54.840 -0.299 0.000 0.904 98 L CB 0.182 41.898 42.059 -0.572 0.000 1.331 98 L HN 0.809 nan 8.230 nan 0.000 0.588 99 H N -0.538 118.558 119.070 0.042 0.000 2.457 99 H HA -0.110 4.451 4.556 0.009 0.000 0.297 99 H C 1.977 177.247 175.328 -0.097 0.000 1.092 99 H CA 1.653 57.762 56.048 0.101 0.000 1.309 99 H CB -0.654 29.204 29.762 0.160 0.000 1.382 99 H HN 0.432 nan 8.280 nan 0.000 0.535 100 V N -0.287 119.354 119.914 -0.455 0.000 2.594 100 V HA -0.058 4.068 4.120 0.009 0.000 0.253 100 V C 2.786 178.744 176.094 -0.227 0.000 1.069 100 V CA 1.390 63.455 62.300 -0.392 0.000 1.082 100 V CB -1.176 30.208 31.823 -0.731 0.000 0.680 100 V HN 0.485 nan 8.190 nan 0.000 0.469 101 A N 0.793 123.480 122.820 -0.221 0.000 1.930 101 A HA 0.045 4.371 4.320 0.009 0.000 0.217 101 A C 2.207 179.799 177.584 0.013 0.000 1.175 101 A CA 1.830 53.770 52.037 -0.162 0.000 0.627 101 A CB -0.631 18.151 19.000 -0.363 0.000 0.815 101 A HN 0.586 nan 8.150 nan 0.000 0.443 102 L N -0.289 121.030 121.223 0.160 0.000 2.127 102 L HA -0.168 4.178 4.340 0.009 0.000 0.211 102 L C 2.329 179.290 176.870 0.151 0.000 1.089 102 L CA 1.624 56.627 54.840 0.273 0.000 0.757 102 L CB -0.389 41.917 42.059 0.411 0.000 0.899 102 L HN 0.557 nan 8.230 nan 0.000 0.434 103 R N -0.655 119.855 120.500 0.017 0.000 2.613 103 R HA 0.092 4.437 4.340 0.009 0.000 0.361 103 R C 0.198 176.421 176.300 -0.127 0.000 1.072 103 R CA -0.208 55.859 56.100 -0.055 0.000 1.089 103 R CB -0.740 29.464 30.300 -0.160 0.000 1.343 103 R HN 0.039 nan 8.270 nan 0.000 0.571 104 N N 2.375 120.999 118.700 -0.126 0.000 2.744 104 N HA -0.009 4.736 4.740 0.009 0.000 0.290 104 N C 0.586 175.852 175.510 -0.408 0.000 1.206 104 N CA -0.142 52.761 53.050 -0.244 0.000 1.119 104 N CB 0.454 38.885 38.487 -0.094 0.000 1.449 104 N HN 0.065 nan 8.380 nan 0.000 0.514 105 R N 0.443 120.480 120.500 -0.772 0.000 2.152 105 R HA -0.094 4.252 4.340 0.009 0.000 0.232 105 R C 1.794 177.933 176.300 -0.268 0.000 1.117 105 R CA 1.123 56.968 56.100 -0.426 0.000 0.981 105 R CB -1.082 29.025 30.300 -0.322 0.000 0.870 105 R HN 0.653 nan 8.270 nan 0.000 0.451 106 S N 0.617 116.132 115.700 -0.309 0.000 2.453 106 S HA -0.079 4.396 4.470 0.009 0.000 0.231 106 S C 0.756 175.336 174.600 -0.033 0.000 1.005 106 S CA 0.456 58.633 58.200 -0.038 0.000 0.949 106 S CB -0.113 63.163 63.200 0.126 0.000 0.774 106 S HN 0.277 nan 8.310 nan 0.000 0.510 107 N N 0.711 119.370 118.700 -0.068 0.000 2.778 107 N HA -0.125 4.621 4.740 0.009 0.000 0.249 107 N C -0.809 174.681 175.510 -0.034 0.000 1.069 107 N CA 1.399 54.423 53.050 -0.045 0.000 0.831 107 N CB -2.394 36.078 38.487 -0.025 0.000 1.142 107 N HN 0.601 nan 8.380 nan 0.000 0.573 108 T N 2.428 116.968 114.554 -0.022 0.000 2.866 108 T HA 0.136 4.492 4.350 0.009 0.000 0.293 108 T C -2.171 172.499 174.700 -0.050 0.000 1.005 108 T CA -0.353 61.732 62.100 -0.026 0.000 1.162 108 T CB 0.680 69.541 68.868 -0.011 0.000 0.968 108 T HN 0.049 nan 8.240 nan 0.000 0.530 109 P HA 0.166 nan 4.420 nan 0.000 0.264 109 P C -0.501 176.736 177.300 -0.106 0.000 1.183 109 P CA 0.172 63.224 63.100 -0.081 0.000 0.763 109 P CB 0.261 31.921 31.700 -0.067 0.000 0.807 110 I N 3.426 123.904 120.570 -0.154 0.000 2.418 110 I HA 0.291 4.467 4.170 0.009 0.000 0.287 110 I C 0.367 176.341 176.117 -0.239 0.000 1.008 110 I CA -0.683 60.494 61.300 -0.204 0.000 1.104 110 I CB 1.647 39.481 38.000 -0.276 0.000 1.264 110 I HN 0.066 nan 8.210 nan 0.000 0.438 111 K N 5.393 125.674 120.400 -0.199 0.000 2.185 111 K HA 0.673 4.998 4.320 0.009 0.000 0.269 111 K C -1.066 175.411 176.600 -0.205 0.000 0.987 111 K CA -0.703 55.477 56.287 -0.178 0.000 0.865 111 K CB 2.627 35.059 32.500 -0.114 0.000 1.090 111 K HN 0.269 nan 8.250 nan 0.000 0.450 112 V N 3.491 123.284 119.914 -0.201 0.000 2.444 112 V HA 0.080 4.205 4.120 0.009 0.000 0.294 112 V C -0.411 175.647 176.094 -0.060 0.000 1.022 112 V CA -0.685 61.523 62.300 -0.154 0.000 0.850 112 V CB 1.446 33.141 31.823 -0.214 0.000 0.992 112 V HN 0.885 nan 8.190 nan 0.000 0.426 113 D N 4.331 124.712 120.400 -0.031 0.000 2.708 113 D HA -0.202 4.444 4.640 0.009 0.000 0.236 113 D C 1.297 177.588 176.300 -0.015 0.000 1.146 113 D CA 1.511 55.508 54.000 -0.005 0.000 0.662 113 D CB -0.996 39.819 40.800 0.024 0.000 1.059 113 D HN 1.430 nan 8.370 nan 0.000 0.428 114 G N -0.224 108.556 108.800 -0.033 0.000 2.184 114 G HA2 -0.373 3.593 3.960 0.009 0.000 0.264 114 G HA3 -0.373 3.593 3.960 0.009 0.000 0.264 114 G C 0.300 175.177 174.900 -0.039 0.000 0.975 114 G CA 0.852 45.932 45.100 -0.033 0.000 0.642 114 G HN 0.601 nan 8.290 nan 0.000 0.536 115 K N 0.639 121.010 120.400 -0.049 0.000 2.376 115 K HA 0.423 4.748 4.320 0.009 0.000 0.257 115 K C -0.917 175.630 176.600 -0.089 0.000 0.939 115 K CA -0.872 55.384 56.287 -0.051 0.000 0.809 115 K CB 1.035 33.519 32.500 -0.026 0.000 1.121 115 K HN 0.025 nan 8.250 nan 0.000 0.425 116 D N 3.271 123.618 120.400 -0.088 0.000 2.487 116 D HA -0.056 4.590 4.640 0.009 0.000 0.243 116 D C 1.062 177.278 176.300 -0.140 0.000 1.154 116 D CA -0.017 53.913 54.000 -0.117 0.000 0.876 116 D CB 1.281 42.030 40.800 -0.085 0.000 1.161 116 D HN 0.330 nan 8.370 nan 0.000 0.478 117 V N 2.209 121.991 119.914 -0.220 0.000 3.406 117 V HA -0.083 4.042 4.120 0.009 0.000 0.263 117 V C 2.006 177.975 176.094 -0.209 0.000 1.172 117 V CA 0.233 62.376 62.300 -0.261 0.000 1.140 117 V CB -0.390 31.145 31.823 -0.480 0.000 0.784 117 V HN 0.417 nan 8.190 nan 0.000 0.467 118 M N 0.882 120.390 119.600 -0.155 0.000 2.080 118 M HA 0.011 4.497 4.480 0.009 0.000 0.260 118 M C 0.265 176.543 176.300 -0.037 0.000 1.068 118 M CA 1.631 56.877 55.300 -0.089 0.000 1.109 118 M CB -2.697 29.858 32.600 -0.074 0.000 1.342 118 M HN 0.323 nan 8.290 nan 0.000 0.405 119 P HA -0.165 nan 4.420 nan 0.000 0.216 119 P C 1.563 178.888 177.300 0.042 0.000 1.153 119 P CA 1.253 64.360 63.100 0.010 0.000 0.858 119 P CB -0.065 31.638 31.700 0.004 0.000 0.789 120 E N -0.646 119.559 120.200 0.008 0.000 2.072 120 E HA -0.090 4.266 4.350 0.009 0.000 0.191 120 E C 2.149 178.852 176.600 0.170 0.000 0.985 120 E CA 0.775 57.224 56.400 0.081 0.000 0.801 120 E CB -1.067 28.618 29.700 -0.026 0.000 0.750 120 E HN 0.012 nan 8.360 nan 0.000 0.452 121 V N 2.586 122.498 119.914 -0.004 0.000 2.282 121 V HA -0.299 3.827 4.120 0.009 0.000 0.249 121 V C 1.949 178.206 176.094 0.271 0.000 1.057 121 V CA 2.004 64.427 62.300 0.205 0.000 1.032 121 V CB -0.525 31.371 31.823 0.122 0.000 0.645 121 V HN 0.237 nan 8.190 nan 0.000 0.447 122 N N -0.450 118.352 118.700 0.171 0.000 2.270 122 N HA -0.111 4.634 4.740 0.009 0.000 0.181 122 N C 1.943 177.558 175.510 0.175 0.000 1.016 122 N CA 1.005 54.156 53.050 0.169 0.000 0.870 122 N CB -0.417 38.136 38.487 0.110 0.000 0.979 122 N HN 0.473 nan 8.380 nan 0.000 0.431 123 R N 1.019 121.621 120.500 0.171 0.000 2.073 123 R HA -0.044 4.302 4.340 0.009 0.000 0.234 123 R C 1.747 178.154 176.300 0.180 0.000 1.134 123 R CA 1.098 57.293 56.100 0.158 0.000 0.952 123 R CB -0.161 30.231 30.300 0.154 0.000 0.850 123 R HN -0.047 nan 8.270 nan 0.000 0.433 124 V N 1.526 121.596 119.914 0.260 0.000 2.358 124 V HA -0.233 3.892 4.120 0.009 0.000 0.246 124 V C 2.415 178.640 176.094 0.219 0.000 1.047 124 V CA 1.546 63.988 62.300 0.237 0.000 1.035 124 V CB -0.385 31.623 31.823 0.308 0.000 0.658 124 V HN 0.330 nan 8.190 nan 0.000 0.452 125 L N -0.172 121.225 121.223 0.290 0.000 2.042 125 L HA -0.217 4.128 4.340 0.009 0.000 0.210 125 L C 2.403 179.368 176.870 0.158 0.000 1.076 125 L CA 1.677 56.737 54.840 0.366 0.000 0.749 125 L CB -0.766 41.575 42.059 0.468 0.000 0.893 125 L HN 0.339 nan 8.230 nan 0.000 0.432 126 D N -0.184 120.272 120.400 0.094 0.000 2.123 126 D HA -0.194 4.452 4.640 0.009 0.000 0.196 126 D C 2.172 178.433 176.300 -0.065 0.000 0.992 126 D CA 0.969 54.953 54.000 -0.026 0.000 0.833 126 D CB -0.146 40.673 40.800 0.031 0.000 0.954 126 D HN 0.098 nan 8.370 nan 0.000 0.455 127 K N 0.387 120.796 120.400 0.015 0.000 2.057 127 K HA -0.070 4.255 4.320 0.009 0.000 0.207 127 K C 2.138 178.748 176.600 0.018 0.000 1.049 127 K CA 0.698 57.007 56.287 0.036 0.000 0.931 127 K CB -0.234 32.304 32.500 0.063 0.000 0.714 127 K HN 0.213 nan 8.250 nan 0.000 0.440 128 M N 0.407 119.994 119.600 -0.022 0.000 2.086 128 M HA -0.190 4.295 4.480 0.009 0.000 0.261 128 M C 2.353 178.543 176.300 -0.183 0.000 1.067 128 M CA 1.670 56.951 55.300 -0.031 0.000 1.116 128 M CB -0.335 32.334 32.600 0.114 0.000 1.348 128 M HN 0.032 nan 8.290 nan 0.000 0.407 129 K N -0.073 119.891 120.400 -0.727 0.000 2.044 129 K HA -0.208 4.117 4.320 0.009 0.000 0.210 129 K C 2.250 178.680 176.600 -0.282 0.000 1.049 129 K CA 1.957 57.686 56.287 -0.930 0.000 0.927 129 K CB -0.215 31.576 32.500 -1.182 0.000 0.713 129 K HN 0.214 nan 8.250 nan 0.000 0.443 130 S N -0.192 115.418 115.700 -0.150 0.000 2.368 130 S HA -0.179 4.296 4.470 0.009 0.000 0.225 130 S C 1.800 176.430 174.600 0.051 0.000 1.030 130 S CA 1.180 59.366 58.200 -0.024 0.000 0.999 130 S CB -0.477 62.733 63.200 0.017 0.000 0.844 130 S HN 0.431 nan 8.310 nan 0.000 0.459 131 F N 1.617 121.542 119.950 -0.041 0.000 2.095 131 F HA -0.159 4.373 4.527 0.009 0.000 0.298 131 F C 2.631 178.406 175.800 -0.042 0.000 1.104 131 F CA 1.827 59.819 58.000 -0.013 0.000 1.232 131 F CB -0.771 38.196 39.000 -0.056 0.000 0.987 131 F HN 0.320 nan 8.300 nan 0.000 0.475 132 C N 0.121 119.517 119.300 0.159 0.000 2.429 132 C HA -0.204 4.262 4.460 0.009 0.000 0.277 132 C C 2.796 177.794 174.990 0.013 0.000 1.262 132 C CA 1.280 60.352 59.018 0.091 0.000 1.733 132 C CB -1.163 26.661 27.740 0.139 0.000 2.010 132 C HN 0.563 nan 8.230 nan 0.000 0.483 133 Q N 1.160 120.962 119.800 0.002 0.000 2.061 133 Q HA -0.191 4.154 4.340 0.009 0.000 0.204 133 Q C 2.459 178.449 176.000 -0.016 0.000 0.984 133 Q CA 1.705 57.506 55.803 -0.003 0.000 0.846 133 Q CB -0.405 28.329 28.738 -0.006 0.000 0.902 133 Q HN 0.604 nan 8.270 nan 0.000 0.421 134 R N -0.403 120.075 120.500 -0.037 0.000 2.073 134 R HA -0.098 4.247 4.340 0.009 0.000 0.234 134 R C 2.449 178.738 176.300 -0.019 0.000 1.134 134 R CA 1.546 57.639 56.100 -0.010 0.000 0.952 134 R CB -0.664 29.655 30.300 0.031 0.000 0.850 134 R HN 0.206 nan 8.270 nan 0.000 0.433 135 V N 0.867 120.680 119.914 -0.170 0.000 2.323 135 V HA -0.188 3.938 4.120 0.009 0.000 0.244 135 V C 2.406 178.455 176.094 -0.075 0.000 1.041 135 V CA 1.602 63.781 62.300 -0.201 0.000 1.025 135 V CB -0.459 31.117 31.823 -0.410 0.000 0.656 135 V HN 0.296 nan 8.190 nan 0.000 0.451 136 R N 0.998 121.472 120.500 -0.043 0.000 2.115 136 R HA -0.116 4.230 4.340 0.009 0.000 0.230 136 R C 2.477 178.780 176.300 0.005 0.000 1.111 136 R CA 1.591 57.688 56.100 -0.005 0.000 0.976 136 R CB -0.487 29.823 30.300 0.018 0.000 0.870 136 R HN 0.686 nan 8.270 nan 0.000 0.445 137 S N -0.850 114.853 115.700 0.005 0.000 2.481 137 S HA 0.035 4.511 4.470 0.009 0.000 0.231 137 S C 1.579 176.189 174.600 0.016 0.000 0.996 137 S CA 0.661 58.868 58.200 0.012 0.000 0.942 137 S CB 0.289 63.495 63.200 0.011 0.000 0.768 137 S HN 0.530 nan 8.310 nan 0.000 0.520 138 G N 1.136 109.949 108.800 0.021 0.000 2.176 138 G HA2 -0.258 3.707 3.960 0.009 0.000 0.253 138 G HA3 -0.258 3.707 3.960 0.009 0.000 0.253 138 G C 0.431 175.357 174.900 0.043 0.000 0.979 138 G CA 0.378 45.498 45.100 0.032 0.000 0.641 138 G HN 0.495 nan 8.290 nan 0.000 0.530 139 D N -0.915 119.509 120.400 0.040 0.000 2.144 139 D HA -0.027 4.619 4.640 0.009 0.000 0.200 139 D C 1.188 177.515 176.300 0.046 0.000 0.978 139 D CA 0.520 54.536 54.000 0.027 0.000 0.833 139 D CB -0.074 40.733 40.800 0.012 0.000 0.961 139 D HN 0.525 nan 8.370 nan 0.000 0.470 140 W N 2.939 124.164 121.300 -0.125 0.000 2.446 140 W HA 0.109 4.775 4.660 0.010 0.000 0.316 140 W C -0.222 176.226 176.519 -0.118 0.000 1.376 140 W CA -0.081 57.172 57.345 -0.154 0.000 1.300 140 W CB 0.263 29.573 29.460 -0.251 0.000 1.351 140 W HN -0.271 nan 8.180 nan 0.000 0.530 141 K N 4.698 125.072 120.400 -0.044 0.000 2.156 141 K HA 0.494 4.820 4.320 0.009 0.000 0.254 141 K C 0.525 177.151 176.600 0.044 0.000 0.950 141 K CA -0.584 55.719 56.287 0.026 0.000 0.849 141 K CB 1.520 33.999 32.500 -0.035 0.000 1.100 141 K HN 0.598 nan 8.250 nan 0.000 0.434 142 G N 0.492 109.364 108.800 0.119 0.000 2.621 142 G HA2 0.065 4.030 3.960 0.009 0.000 0.271 142 G HA3 0.065 4.030 3.960 0.009 0.000 0.271 142 G C 0.680 175.780 174.900 0.334 0.000 1.236 142 G CA -0.272 44.954 45.100 0.210 0.000 0.958 142 G HN 0.736 nan 8.290 nan 0.000 0.512 143 Y N -1.970 118.698 120.300 0.615 0.000 2.483 143 Y HA -0.015 4.540 4.550 0.009 0.000 0.291 143 Y C 2.175 178.180 175.900 0.176 0.000 1.143 143 Y CA 1.411 59.722 58.100 0.351 0.000 1.289 143 Y CB -0.392 38.295 38.460 0.378 0.000 0.983 143 Y HN 0.333 nan 8.280 nan 0.000 0.556 144 T N -3.876 110.437 114.554 -0.403 0.000 3.069 144 T HA 0.485 4.841 4.350 0.009 0.000 0.252 144 T C 1.453 176.076 174.700 -0.128 0.000 1.053 144 T CA 0.148 62.040 62.100 -0.347 0.000 0.964 144 T CB 0.050 68.624 68.868 -0.490 0.000 1.005 144 T HN 0.821 nan 8.240 nan 0.000 0.532 145 G N 1.371 110.140 108.800 -0.052 0.000 2.141 145 G HA2 -0.202 3.763 3.960 0.009 0.000 0.231 145 G HA3 -0.202 3.763 3.960 0.009 0.000 0.231 145 G C -0.155 174.740 174.900 -0.008 0.000 0.984 145 G CA -0.182 44.905 45.100 -0.022 0.000 0.660 145 G HN 0.636 nan 8.290 nan 0.000 0.525 146 K N 0.680 121.082 120.400 0.005 0.000 2.098 146 K HA 0.611 4.936 4.320 0.009 0.000 0.258 146 K C 0.513 177.147 176.600 0.057 0.000 0.973 146 K CA -0.484 55.817 56.287 0.023 0.000 0.898 146 K CB 1.239 33.749 32.500 0.017 0.000 1.057 146 K HN 0.116 nan 8.250 nan 0.000 0.447 147 S N 1.657 117.387 115.700 0.050 0.000 2.568 147 S HA 0.106 4.581 4.470 0.009 0.000 0.282 147 S C 0.435 175.075 174.600 0.066 0.000 1.338 147 S CA -0.521 57.715 58.200 0.061 0.000 1.045 147 S CB 0.247 63.472 63.200 0.041 0.000 0.873 147 S HN 0.295 nan 8.310 nan 0.000 0.516 148 I N 3.211 123.814 120.570 0.054 0.000 2.496 148 I HA 0.081 4.257 4.170 0.009 0.000 0.285 148 I C 1.707 177.832 176.117 0.013 0.000 1.080 148 I CA 0.355 61.664 61.300 0.016 0.000 1.404 148 I CB 0.473 38.421 38.000 -0.086 0.000 1.403 148 I HN 0.874 nan 8.210 nan 0.000 0.539 149 T N 0.705 115.277 114.554 0.030 0.000 2.969 149 T HA 0.247 4.602 4.350 0.009 0.000 0.250 149 T C 0.194 174.934 174.700 0.066 0.000 1.021 149 T CA -0.162 61.968 62.100 0.051 0.000 1.003 149 T CB 0.162 69.073 68.868 0.071 0.000 1.040 149 T HN 0.477 nan 8.240 nan 0.000 0.492 150 D N 0.852 121.269 120.400 0.028 0.000 2.896 150 D HA 0.542 5.188 4.640 0.009 0.000 0.241 150 D C -1.122 175.117 176.300 -0.102 0.000 1.188 150 D CA -0.616 53.412 54.000 0.046 0.000 0.879 150 D CB 1.776 42.592 40.800 0.026 0.000 1.553 150 D HN 0.073 nan 8.370 nan 0.000 0.515 151 I N 2.382 122.908 120.570 -0.073 0.000 2.377 151 I HA 0.437 4.612 4.170 0.009 0.000 0.293 151 I C -0.542 175.426 176.117 -0.247 0.000 0.987 151 I CA -0.752 60.422 61.300 -0.211 0.000 1.185 151 I CB 1.246 39.141 38.000 -0.175 0.000 1.341 151 I HN 0.353 nan 8.210 nan 0.000 0.455 152 I N 5.121 125.447 120.570 -0.405 0.000 2.420 152 I HA 0.256 4.431 4.170 0.009 0.000 0.282 152 I C 0.093 176.057 176.117 -0.255 0.000 1.019 152 I CA -0.336 60.751 61.300 -0.355 0.000 1.130 152 I CB 1.050 38.760 38.000 -0.483 0.000 1.262 152 I HN 0.437 nan 8.210 nan 0.000 0.454 153 N N 6.683 125.179 118.700 -0.340 0.000 2.430 153 N HA 0.505 5.251 4.740 0.009 0.000 0.265 153 N C -1.034 174.434 175.510 -0.070 0.000 1.100 153 N CA -0.096 52.832 53.050 -0.204 0.000 0.961 153 N CB 0.712 39.063 38.487 -0.227 0.000 1.075 153 N HN 0.464 nan 8.380 nan 0.000 0.478 154 I N 2.809 123.368 120.570 -0.019 0.000 2.382 154 I HA 0.616 4.791 4.170 0.009 0.000 0.286 154 I C 0.596 176.703 176.117 -0.016 0.000 1.002 154 I CA -0.638 60.656 61.300 -0.010 0.000 1.135 154 I CB 1.434 39.432 38.000 -0.003 0.000 1.288 154 I HN 0.602 nan 8.210 nan 0.000 0.448 155 G N 6.371 115.170 108.800 -0.002 0.000 2.451 155 G HA2 0.634 4.599 3.960 0.009 0.000 0.292 155 G HA3 0.634 4.599 3.960 0.009 0.000 0.292 155 G C -1.511 173.390 174.900 0.002 0.000 1.427 155 G CA -0.670 44.425 45.100 -0.008 0.000 0.792 155 G HN 0.654 nan 8.290 nan 0.000 0.498 156 I N -1.890 118.673 120.570 -0.012 0.000 3.002 156 I HA 0.881 5.056 4.170 0.009 0.000 0.310 156 I C 1.100 177.197 176.117 -0.035 0.000 1.087 156 I CA -0.185 61.107 61.300 -0.014 0.000 1.017 156 I CB 1.885 39.875 38.000 -0.017 0.000 1.226 156 I HN 1.832 nan 8.210 nan 0.000 0.443 157 G N 2.920 111.690 108.800 -0.050 0.000 2.665 157 G HA2 -0.369 3.596 3.960 0.009 0.000 0.326 157 G HA3 -0.369 3.596 3.960 0.009 0.000 0.326 157 G C 0.933 175.766 174.900 -0.111 0.000 1.231 157 G CA 0.938 45.985 45.100 -0.087 0.000 0.992 157 G HN 1.485 nan 8.290 nan 0.000 0.549 158 G N -0.656 108.074 108.800 -0.116 0.000 2.448 158 G HA2 0.098 4.063 3.960 0.009 0.000 0.219 158 G HA3 0.098 4.063 3.960 0.009 0.000 0.219 158 G C 1.913 176.752 174.900 -0.101 0.000 1.127 158 G CA 1.886 46.910 45.100 -0.127 0.000 0.766 158 G HN 1.105 nan 8.290 nan 0.000 0.552 159 S N -0.360 115.297 115.700 -0.072 0.000 2.607 159 S HA 0.074 4.550 4.470 0.009 0.000 0.224 159 S C 1.427 176.007 174.600 -0.034 0.000 0.969 159 S CA 1.126 59.288 58.200 -0.064 0.000 0.927 159 S CB 0.140 63.323 63.200 -0.029 0.000 0.772 159 S HN 0.685 nan 8.310 nan 0.000 0.533 160 D N 0.486 120.859 120.400 -0.045 0.000 2.932 160 D HA 0.169 4.815 4.640 0.009 0.000 0.294 160 D C 1.628 177.840 176.300 -0.146 0.000 1.119 160 D CA -0.080 53.903 54.000 -0.029 0.000 0.980 160 D CB -0.353 40.450 40.800 0.005 0.000 1.361 160 D HN 0.148 nan 8.370 nan 0.000 0.466 161 L N 0.632 121.778 121.223 -0.130 0.000 2.042 161 L HA 0.075 4.421 4.340 0.009 0.000 0.210 161 L C 2.505 179.311 176.870 -0.107 0.000 1.076 161 L CA 1.571 56.334 54.840 -0.128 0.000 0.749 161 L CB -0.735 41.256 42.059 -0.112 0.000 0.893 161 L HN 0.255 nan 8.230 nan 0.000 0.432 162 G N 0.466 109.230 108.800 -0.059 0.000 2.464 162 G HA2 -0.165 3.800 3.960 0.009 0.000 0.214 162 G HA3 -0.165 3.800 3.960 0.009 0.000 0.214 162 G C -0.708 173.979 174.900 -0.354 0.000 1.218 162 G CA 0.664 45.625 45.100 -0.232 0.000 0.794 162 G HN 0.292 nan 8.290 nan 0.000 0.542 163 P HA -0.100 nan 4.420 nan 0.000 0.216 163 P C 2.127 179.139 177.300 -0.479 0.000 1.153 163 P CA 0.622 63.609 63.100 -0.188 0.000 0.858 163 P CB -0.120 31.625 31.700 0.074 0.000 0.789 164 L N -1.374 119.268 121.223 -0.968 0.000 1.989 164 L HA -0.187 4.159 4.340 0.009 0.000 0.211 164 L C 2.344 178.863 176.870 -0.585 0.000 1.071 164 L CA 1.920 55.988 54.840 -1.287 0.000 0.749 164 L CB -0.642 40.823 42.059 -0.990 0.000 0.890 164 L HN 0.021 nan 8.230 nan 0.000 0.431 165 M N -0.780 118.560 119.600 -0.435 0.000 2.117 165 M HA -0.160 4.325 4.480 0.009 0.000 0.262 165 M C 2.096 178.254 176.300 -0.238 0.000 1.065 165 M CA 1.806 56.916 55.300 -0.318 0.000 1.114 165 M CB -0.489 31.902 32.600 -0.349 0.000 1.361 165 M HN 0.164 nan 8.290 nan 0.000 0.408 166 V N 0.792 120.538 119.914 -0.279 0.000 2.379 166 V HA -0.227 3.898 4.120 0.009 0.000 0.245 166 V C 2.609 178.664 176.094 -0.065 0.000 1.044 166 V CA 2.195 64.386 62.300 -0.182 0.000 1.036 166 V CB -1.362 30.320 31.823 -0.235 0.000 0.664 166 V HN 0.672 nan 8.190 nan 0.000 0.453 167 T N -2.258 112.272 114.554 -0.039 0.000 2.788 167 T HA -0.194 4.161 4.350 0.009 0.000 0.268 167 T C 1.726 176.482 174.700 0.093 0.000 1.044 167 T CA 1.310 63.469 62.100 0.098 0.000 1.139 167 T CB -0.281 68.669 68.868 0.137 0.000 0.867 167 T HN 0.383 nan 8.240 nan 0.000 0.454 168 E N 1.835 122.051 120.200 0.027 0.000 2.047 168 E HA 0.036 4.391 4.350 0.009 0.000 0.191 168 E C 2.638 179.328 176.600 0.149 0.000 0.987 168 E CA 1.400 57.877 56.400 0.128 0.000 0.799 168 E CB -0.769 28.992 29.700 0.102 0.000 0.752 168 E HN 0.687 nan 8.360 nan 0.000 0.449 169 A N 0.593 123.458 122.820 0.075 0.000 1.969 169 A HA -0.054 4.271 4.320 0.009 0.000 0.218 169 A C 2.003 179.554 177.584 -0.056 0.000 1.169 169 A CA 0.816 52.901 52.037 0.080 0.000 0.635 169 A CB -0.234 18.805 19.000 0.065 0.000 0.810 169 A HN 0.177 nan 8.150 nan 0.000 0.445 170 L N -1.179 120.017 121.223 -0.044 0.000 2.818 170 L HA 0.140 4.486 4.340 0.009 0.000 0.243 170 L C 1.700 178.541 176.870 -0.047 0.000 1.185 170 L CA -0.190 54.658 54.840 0.014 0.000 0.988 170 L CB 0.164 42.240 42.059 0.028 0.000 1.292 170 L HN 0.166 nan 8.230 nan 0.000 0.519 171 K N 2.010 122.279 120.400 -0.219 0.000 2.089 171 K HA -0.160 4.165 4.320 0.009 0.000 0.210 171 K C -0.734 175.714 176.600 -0.253 0.000 1.048 171 K CA 1.938 58.125 56.287 -0.166 0.000 0.926 171 K CB -1.011 31.432 32.500 -0.095 0.000 0.714 171 K HN 0.137 nan 8.250 nan 0.000 0.448 172 P HA -0.116 nan 4.420 nan 0.000 0.225 172 P C 0.195 177.152 177.300 -0.571 0.000 1.148 172 P CA 1.170 63.979 63.100 -0.485 0.000 0.779 172 P CB -0.071 31.213 31.700 -0.693 0.000 0.780 173 Y N -0.661 119.476 120.300 -0.271 0.000 2.470 173 Y HA 0.098 4.654 4.550 0.009 0.000 0.284 173 Y C 1.777 177.561 175.900 -0.192 0.000 1.188 173 Y CA 0.243 58.156 58.100 -0.312 0.000 1.269 173 Y CB -0.438 37.649 38.460 -0.622 0.000 1.094 173 Y HN 0.044 nan 8.280 nan 0.000 0.518 174 S N -1.223 114.380 115.700 -0.162 0.000 2.568 174 S HA 0.121 4.596 4.470 0.009 0.000 0.232 174 S C 0.346 174.837 174.600 -0.182 0.000 0.975 174 S CA -0.722 57.291 58.200 -0.312 0.000 0.949 174 S CB -0.131 62.601 63.200 -0.779 0.000 0.829 174 S HN 0.201 nan 8.310 nan 0.000 0.479 175 K N 1.465 121.815 120.400 -0.085 0.000 2.484 175 K HA 0.379 4.705 4.320 0.009 0.000 0.280 175 K C 1.331 177.922 176.600 -0.016 0.000 1.013 175 K CA 1.254 57.516 56.287 -0.041 0.000 1.029 175 K CB -0.329 32.157 32.500 -0.023 0.000 0.902 175 K HN 0.420 nan 8.250 nan 0.000 0.481 176 G N 2.241 111.036 108.800 -0.009 0.000 2.179 176 G HA2 -0.234 3.731 3.960 0.009 0.000 0.260 176 G HA3 -0.234 3.731 3.960 0.009 0.000 0.260 176 G C 0.342 175.245 174.900 0.006 0.000 0.977 176 G CA -0.019 45.084 45.100 0.006 0.000 0.641 176 G HN 0.948 nan 8.290 nan 0.000 0.533 177 G N 0.313 109.103 108.800 -0.017 0.000 2.437 177 G HA2 0.728 4.693 3.960 0.009 0.000 0.319 177 G HA3 0.728 4.693 3.960 0.009 0.000 0.319 177 G C -1.696 173.234 174.900 0.050 0.000 1.158 177 G CA -0.619 44.480 45.100 -0.001 0.000 0.899 177 G HN 0.259 nan 8.290 nan 0.000 0.502 178 P HA 0.209 nan 4.420 nan 0.000 0.274 178 P C -0.082 177.324 177.300 0.177 0.000 1.237 178 P CA -0.422 62.736 63.100 0.098 0.000 0.793 178 P CB 1.062 32.790 31.700 0.047 0.000 0.977 179 R N 0.077 120.656 120.500 0.131 0.000 2.679 179 R HA 0.328 4.674 4.340 0.009 0.000 0.268 179 R C -0.105 176.166 176.300 -0.049 0.000 1.044 179 R CA -0.204 55.933 56.100 0.062 0.000 1.105 179 R CB 0.267 30.623 30.300 0.094 0.000 0.989 179 R HN 0.287 nan 8.270 nan 0.000 0.447 180 V N 3.818 123.518 119.914 -0.357 0.000 2.604 180 V HA 0.500 4.626 4.120 0.009 0.000 0.305 180 V C -1.614 174.121 176.094 -0.599 0.000 1.043 180 V CA -0.629 61.399 62.300 -0.454 0.000 0.888 180 V CB 1.217 32.656 31.823 -0.641 0.000 0.995 180 V HN 0.669 nan 8.190 nan 0.000 0.429 181 W N 5.042 125.996 121.300 -0.578 0.000 2.844 181 W HA 0.739 5.405 4.660 0.010 0.000 0.340 181 W C -1.102 174.971 176.519 -0.743 0.000 1.093 181 W CA -0.750 56.337 57.345 -0.431 0.000 1.212 181 W CB 1.746 31.031 29.460 -0.293 0.000 1.422 181 W HN 0.395 nan 8.180 nan 0.000 0.515 182 F N 1.919 121.912 119.950 0.072 0.000 2.477 182 F HA 0.603 5.136 4.527 0.010 0.000 0.335 182 F C -0.271 175.425 175.800 -0.174 0.000 1.130 182 F CA -1.238 56.744 58.000 -0.030 0.000 0.948 182 F CB 1.325 40.307 39.000 -0.029 0.000 1.154 182 F HN -0.179 nan 8.300 nan 0.000 0.439 183 V N 2.785 122.631 119.914 -0.113 0.000 2.409 183 V HA 0.430 4.556 4.120 0.009 0.000 0.291 183 V C 0.050 176.055 176.094 -0.149 0.000 1.020 183 V CA -0.115 61.944 62.300 -0.401 0.000 0.848 183 V CB 1.412 33.083 31.823 -0.253 0.000 0.990 183 V HN 0.954 nan 8.190 nan 0.000 0.430 184 S N 2.696 118.373 115.700 -0.038 0.000 3.084 184 S HA 0.157 4.632 4.470 0.009 0.000 0.262 184 S C 0.657 175.361 174.600 0.173 0.000 1.081 184 S CA -0.210 58.065 58.200 0.124 0.000 0.855 184 S CB -0.080 63.217 63.200 0.161 0.000 0.857 184 S HN 0.539 nan 8.310 nan 0.000 0.449 185 N N 1.715 120.639 118.700 0.374 0.000 2.492 185 N HA 0.177 4.923 4.740 0.009 0.000 0.262 185 N C 0.749 176.335 175.510 0.126 0.000 1.202 185 N CA -0.081 53.082 53.050 0.187 0.000 0.926 185 N CB 0.947 39.498 38.487 0.106 0.000 1.078 185 N HN 0.293 nan 8.380 nan 0.000 0.454 186 I N 2.049 122.655 120.570 0.060 0.000 2.361 186 I HA -0.146 4.030 4.170 0.009 0.000 0.251 186 I C 0.388 176.530 176.117 0.042 0.000 1.133 186 I CA 0.712 62.035 61.300 0.038 0.000 1.413 186 I CB -0.590 37.420 38.000 0.016 0.000 1.073 186 I HN 0.563 nan 8.210 nan 0.000 0.424 187 D N 0.592 121.017 120.400 0.042 0.000 2.570 187 D HA -0.059 4.586 4.640 0.009 0.000 0.243 187 D C 1.564 177.898 176.300 0.056 0.000 1.171 187 D CA 0.903 54.924 54.000 0.035 0.000 0.879 187 D CB 0.721 41.530 40.800 0.015 0.000 1.143 187 D HN 0.356 nan 8.370 nan 0.000 0.511 188 G N 3.258 112.081 108.800 0.039 0.000 2.479 188 G HA2 -0.274 3.691 3.960 0.009 0.000 0.220 188 G HA3 -0.274 3.691 3.960 0.009 0.000 0.220 188 G C 1.508 176.436 174.900 0.047 0.000 1.115 188 G CA 1.043 46.166 45.100 0.037 0.000 0.757 188 G HN 0.585 nan 8.290 nan 0.000 0.560 189 T N -0.400 114.184 114.554 0.050 0.000 2.685 189 T HA -0.215 4.140 4.350 0.009 0.000 0.268 189 T C 1.882 176.651 174.700 0.115 0.000 1.034 189 T CA 1.611 63.746 62.100 0.058 0.000 1.149 189 T CB -0.387 68.502 68.868 0.035 0.000 0.860 189 T HN 0.616 nan 8.240 nan 0.000 0.449 190 H N -0.678 118.400 119.070 0.012 0.000 2.293 190 H HA -0.053 4.509 4.556 0.009 0.000 0.300 190 H C 2.379 177.710 175.328 0.005 0.000 1.082 190 H CA 1.256 57.318 56.048 0.023 0.000 1.308 190 H CB -0.064 29.716 29.762 0.030 0.000 1.375 190 H HN 0.198 nan 8.280 nan 0.000 0.495 191 I N 0.792 121.395 120.570 0.054 0.000 2.252 191 I HA -0.140 4.036 4.170 0.009 0.000 0.245 191 I C 2.444 178.501 176.117 -0.100 0.000 1.102 191 I CA 1.352 62.611 61.300 -0.068 0.000 1.385 191 I CB -0.568 37.387 38.000 -0.074 0.000 1.064 191 I HN 0.309 nan 8.210 nan 0.000 0.414 192 A N 1.205 124.000 122.820 -0.042 0.000 1.902 192 A HA -0.265 4.061 4.320 0.009 0.000 0.217 192 A C 2.339 179.892 177.584 -0.053 0.000 1.181 192 A CA 2.164 54.169 52.037 -0.053 0.000 0.623 192 A CB -0.791 18.207 19.000 -0.004 0.000 0.818 192 A HN 0.618 nan 8.150 nan 0.000 0.443 193 K N -1.288 119.113 120.400 0.003 0.000 2.217 193 K HA -0.039 4.287 4.320 0.009 0.000 0.202 193 K C 1.651 178.246 176.600 -0.009 0.000 1.051 193 K CA 1.654 57.958 56.287 0.028 0.000 0.952 193 K CB -0.613 31.940 32.500 0.087 0.000 0.736 193 K HN 0.268 nan 8.250 nan 0.000 0.453 194 T N 2.335 116.851 114.554 -0.062 0.000 2.701 194 T HA -0.010 4.345 4.350 0.009 0.000 0.263 194 T C 1.848 176.260 174.700 -0.480 0.000 1.040 194 T CA 1.197 63.158 62.100 -0.232 0.000 1.147 194 T CB -0.188 68.561 68.868 -0.198 0.000 0.865 194 T HN 0.124 nan 8.240 nan 0.000 0.426 195 L N 0.915 121.858 121.223 -0.466 0.000 2.191 195 L HA -0.032 4.313 4.340 0.009 0.000 0.212 195 L C 2.974 179.641 176.870 -0.338 0.000 1.103 195 L CA 0.864 55.277 54.840 -0.713 0.000 0.769 195 L CB -0.671 40.742 42.059 -1.076 0.000 0.908 195 L HN 0.247 nan 8.230 nan 0.000 0.438 196 A N -0.414 122.305 122.820 -0.169 0.000 2.070 196 A HA -0.138 4.187 4.320 0.009 0.000 0.220 196 A C 2.212 179.791 177.584 -0.008 0.000 1.159 196 A CA 1.822 53.851 52.037 -0.014 0.000 0.656 196 A CB -0.329 18.676 19.000 0.008 0.000 0.800 196 A HN 0.443 nan 8.150 nan 0.000 0.453 197 S N -1.119 114.506 115.700 -0.126 0.000 2.577 197 S HA 0.434 4.910 4.470 0.009 0.000 0.219 197 S C -0.146 174.365 174.600 -0.148 0.000 0.962 197 S CA -0.204 57.936 58.200 -0.100 0.000 0.921 197 S CB -0.000 63.154 63.200 -0.076 0.000 0.789 197 S HN 0.211 nan 8.310 nan 0.000 0.497 198 L N 1.153 122.309 121.223 -0.112 0.000 2.341 198 L HA 0.616 4.962 4.340 0.009 0.000 0.267 198 L C 0.042 177.081 176.870 0.282 0.000 1.009 198 L CA -0.630 54.190 54.840 -0.033 0.000 0.819 198 L CB 1.763 43.692 42.059 -0.217 0.000 1.323 198 L HN 0.050 nan 8.230 nan 0.000 0.425 199 S N 2.003 117.853 115.700 0.250 0.000 2.451 199 S HA 0.542 5.018 4.470 0.009 0.000 0.301 199 S C -1.962 172.828 174.600 0.317 0.000 1.116 199 S CA -1.361 56.986 58.200 0.244 0.000 1.093 199 S CB 1.346 64.628 63.200 0.137 0.000 1.017 199 S HN 0.434 nan 8.310 nan 0.000 0.482 200 P HA -0.076 nan 4.420 nan 0.000 0.219 200 P C 0.710 178.227 177.300 0.362 0.000 1.146 200 P CA 1.102 64.273 63.100 0.118 0.000 0.808 200 P CB 0.105 31.582 31.700 -0.372 0.000 0.779 201 E N -1.118 119.260 120.200 0.296 0.000 2.268 201 E HA -0.082 4.273 4.350 0.009 0.000 0.195 201 E C 0.993 177.811 176.600 0.364 0.000 0.995 201 E CA 1.605 58.158 56.400 0.256 0.000 0.836 201 E CB -0.427 29.270 29.700 -0.006 0.000 0.763 201 E HN 0.389 nan 8.360 nan 0.000 0.491 202 T N -2.882 111.852 114.554 0.300 0.000 3.170 202 T HA 0.236 4.591 4.350 0.009 0.000 0.288 202 T C 0.249 175.043 174.700 0.155 0.000 0.992 202 T CA -0.535 61.693 62.100 0.213 0.000 0.909 202 T CB 0.691 69.632 68.868 0.122 0.000 1.133 202 T HN -0.204 nan 8.240 nan 0.000 0.530 203 S N 1.874 117.703 115.700 0.215 0.000 2.451 203 S HA 0.734 5.210 4.470 0.009 0.000 0.301 203 S C -0.999 173.535 174.600 -0.111 0.000 1.116 203 S CA -0.717 57.453 58.200 -0.050 0.000 1.093 203 S CB 1.553 64.678 63.200 -0.125 0.000 1.017 203 S HN 0.454 nan 8.310 nan 0.000 0.482 204 L N 4.105 125.105 121.223 -0.371 0.000 2.333 204 L HA 0.658 5.003 4.340 0.009 0.000 0.280 204 L C -1.673 174.840 176.870 -0.596 0.000 1.004 204 L CA -0.370 54.238 54.840 -0.386 0.000 0.820 204 L CB 0.396 42.243 42.059 -0.354 0.000 1.247 204 L HN 0.505 nan 8.230 nan 0.000 0.416 205 F N 5.617 125.296 119.950 -0.452 0.000 2.408 205 F HA 0.534 5.066 4.527 0.009 0.000 0.344 205 F C 0.186 175.824 175.800 -0.270 0.000 1.112 205 F CA -0.380 57.345 58.000 -0.460 0.000 1.096 205 F CB 1.179 39.681 39.000 -0.830 0.000 1.129 205 F HN 0.242 nan 8.300 nan 0.000 0.486 206 I N 5.166 125.712 120.570 -0.040 0.000 2.355 206 I HA 0.282 4.458 4.170 0.009 0.000 0.288 206 I C -0.811 175.313 176.117 0.011 0.000 0.999 206 I CA -0.610 60.663 61.300 -0.046 0.000 1.163 206 I CB 1.103 39.024 38.000 -0.131 0.000 1.316 206 I HN 0.307 nan 8.210 nan 0.000 0.454 207 I N 6.009 126.617 120.570 0.062 0.000 2.306 207 I HA 0.375 4.550 4.170 0.009 0.000 0.288 207 I C 0.537 176.703 176.117 0.083 0.000 1.036 207 I CA -0.483 60.842 61.300 0.042 0.000 1.221 207 I CB 0.975 38.981 38.000 0.009 0.000 1.385 207 I HN 0.526 nan 8.210 nan 0.000 0.472 208 A N 4.965 127.797 122.820 0.021 0.000 2.273 208 A HA 0.658 4.984 4.320 0.009 0.000 0.320 208 A C 0.126 177.749 177.584 0.066 0.000 1.358 208 A CA -0.365 51.703 52.037 0.052 0.000 0.910 208 A CB 0.661 19.658 19.000 -0.006 0.000 1.159 208 A HN 0.677 nan 8.150 nan 0.000 0.526 209 S N 2.283 118.082 115.700 0.165 0.000 2.511 209 S HA 0.258 4.734 4.470 0.009 0.000 0.283 209 S C 0.396 175.095 174.600 0.165 0.000 1.078 209 S CA -0.426 57.849 58.200 0.126 0.000 0.994 209 S CB 0.893 64.066 63.200 -0.045 0.000 1.171 209 S HN 0.743 nan 8.310 nan 0.000 0.444 210 K N 2.868 123.328 120.400 0.099 0.000 2.020 210 K HA -0.112 4.213 4.320 0.009 0.000 0.212 210 K C 2.018 178.543 176.600 -0.126 0.000 1.050 210 K CA 3.081 59.236 56.287 -0.219 0.000 0.929 210 K CB -0.741 31.546 32.500 -0.355 0.000 0.714 210 K HN 0.787 nan 8.250 nan 0.000 0.443 211 T N -3.025 111.506 114.554 -0.037 0.000 3.023 211 T HA -0.076 4.279 4.350 0.009 0.000 0.266 211 T C 0.930 175.699 174.700 0.114 0.000 1.093 211 T CA 0.684 62.785 62.100 0.001 0.000 1.129 211 T CB -0.459 68.405 68.868 -0.006 0.000 0.899 211 T HN 0.291 nan 8.240 nan 0.000 0.491 212 F N 2.182 122.083 119.950 -0.082 0.000 3.069 212 F HA -0.276 4.257 4.527 0.009 0.000 0.285 212 F C 1.057 176.827 175.800 -0.050 0.000 0.827 212 F CA 1.112 59.066 58.000 -0.077 0.000 1.108 212 F CB -1.792 37.155 39.000 -0.087 0.000 1.252 212 F HN 0.544 nan 8.300 nan 0.000 0.483 213 T N -4.535 110.004 114.554 -0.026 0.000 3.111 213 T HA 0.211 4.567 4.350 0.009 0.000 0.284 213 T C 0.548 175.208 174.700 -0.067 0.000 0.983 213 T CA 0.490 62.565 62.100 -0.042 0.000 0.900 213 T CB -0.028 68.846 68.868 0.010 0.000 1.132 213 T HN 0.135 nan 8.240 nan 0.000 0.531 214 T N 3.179 117.677 114.554 -0.093 0.000 2.822 214 T HA 0.024 4.379 4.350 0.009 0.000 0.288 214 T C 1.294 175.943 174.700 -0.084 0.000 0.991 214 T CA 0.133 62.187 62.100 -0.077 0.000 1.176 214 T CB 1.208 70.026 68.868 -0.082 0.000 0.951 214 T HN 0.437 nan 8.240 nan 0.000 0.526 215 Q N 2.757 122.527 119.800 -0.051 0.000 2.030 215 Q HA -0.216 4.130 4.340 0.009 0.000 0.204 215 Q C 1.768 177.740 176.000 -0.046 0.000 0.986 215 Q CA 1.931 57.709 55.803 -0.042 0.000 0.843 215 Q CB 0.055 28.780 28.738 -0.021 0.000 0.904 215 Q HN 0.754 nan 8.270 nan 0.000 0.420 216 E N -0.439 119.737 120.200 -0.039 0.000 2.051 216 E HA -0.144 4.211 4.350 0.009 0.000 0.192 216 E C 2.044 178.614 176.600 -0.050 0.000 0.991 216 E CA 1.952 58.333 56.400 -0.031 0.000 0.799 216 E CB -0.217 29.473 29.700 -0.016 0.000 0.748 216 E HN 0.337 nan 8.360 nan 0.000 0.449 217 T N 1.036 115.543 114.554 -0.078 0.000 2.708 217 T HA -0.101 4.255 4.350 0.009 0.000 0.266 217 T C 1.699 176.294 174.700 -0.174 0.000 1.037 217 T CA 0.870 62.900 62.100 -0.118 0.000 1.146 217 T CB -0.096 68.687 68.868 -0.141 0.000 0.865 217 T HN 0.024 nan 8.240 nan 0.000 0.435 218 I N 1.693 122.139 120.570 -0.207 0.000 2.315 218 I HA -0.083 4.093 4.170 0.009 0.000 0.248 218 I C 2.604 178.671 176.117 -0.083 0.000 1.117 218 I CA 1.282 62.444 61.300 -0.230 0.000 1.404 218 I CB -1.834 36.025 38.000 -0.236 0.000 1.071 218 I HN 0.248 nan 8.210 nan 0.000 0.419 219 T N 1.466 115.987 114.554 -0.055 0.000 2.708 219 T HA -0.147 4.209 4.350 0.009 0.000 0.266 219 T C 1.793 176.487 174.700 -0.010 0.000 1.037 219 T CA 1.423 63.512 62.100 -0.018 0.000 1.146 219 T CB -0.230 68.629 68.868 -0.015 0.000 0.865 219 T HN 0.264 nan 8.240 nan 0.000 0.435 220 N N 1.374 120.058 118.700 -0.026 0.000 2.069 220 N HA -0.053 4.692 4.740 0.009 0.000 0.191 220 N C 2.163 177.664 175.510 -0.014 0.000 1.031 220 N CA 1.443 54.477 53.050 -0.026 0.000 0.852 220 N CB -0.620 37.845 38.487 -0.036 0.000 1.018 220 N HN 0.428 nan 8.380 nan 0.000 0.423 221 A N 1.319 124.132 122.820 -0.011 0.000 1.883 221 A HA -0.168 4.157 4.320 0.009 0.000 0.217 221 A C 2.113 179.847 177.584 0.249 0.000 1.186 221 A CA 1.563 53.647 52.037 0.079 0.000 0.624 221 A CB -0.568 18.340 19.000 -0.153 0.000 0.822 221 A HN 0.377 nan 8.150 nan 0.000 0.444 222 E N -1.053 119.263 120.200 0.194 0.000 2.106 222 E HA -0.113 4.242 4.350 0.009 0.000 0.192 222 E C 2.072 178.691 176.600 0.032 0.000 0.984 222 E CA 1.470 57.937 56.400 0.112 0.000 0.806 222 E CB -0.263 29.481 29.700 0.073 0.000 0.750 222 E HN 0.602 nan 8.360 nan 0.000 0.458 223 T N 0.864 115.436 114.554 0.031 0.000 2.708 223 T HA -0.165 4.190 4.350 0.009 0.000 0.266 223 T C 2.008 176.737 174.700 0.047 0.000 1.037 223 T CA 1.209 63.324 62.100 0.026 0.000 1.146 223 T CB -0.250 68.620 68.868 0.004 0.000 0.865 223 T HN 0.253 nan 8.240 nan 0.000 0.435 224 A N 1.615 124.428 122.820 -0.011 0.000 1.908 224 A HA -0.188 4.138 4.320 0.009 0.000 0.218 224 A C 2.205 179.921 177.584 0.219 0.000 1.181 224 A CA 2.228 54.215 52.037 -0.084 0.000 0.627 224 A CB -0.588 18.069 19.000 -0.573 0.000 0.818 224 A HN 0.510 nan 8.150 nan 0.000 0.445 225 K N -0.270 120.198 120.400 0.114 0.000 2.057 225 K HA -0.197 4.128 4.320 0.009 0.000 0.207 225 K C 2.095 178.741 176.600 0.076 0.000 1.049 225 K CA 1.652 57.901 56.287 -0.064 0.000 0.931 225 K CB -0.193 31.973 32.500 -0.558 0.000 0.714 225 K HN 0.630 nan 8.250 nan 0.000 0.440 226 E N -0.416 119.814 120.200 0.050 0.000 2.058 226 E HA -0.243 4.113 4.350 0.009 0.000 0.194 226 E C 1.795 178.471 176.600 0.127 0.000 0.997 226 E CA 1.528 57.958 56.400 0.049 0.000 0.801 226 E CB -0.284 29.438 29.700 0.036 0.000 0.746 226 E HN 0.546 nan 8.360 nan 0.000 0.450 227 W N 0.447 121.755 121.300 0.013 0.000 2.355 227 W HA -0.246 4.420 4.660 0.010 0.000 0.309 227 W C 1.952 178.508 176.519 0.061 0.000 1.206 227 W CA 1.807 59.172 57.345 0.034 0.000 1.284 227 W CB -0.615 28.880 29.460 0.058 0.000 1.145 227 W HN 0.183 nan 8.180 nan 0.000 0.502 228 F N 0.937 120.979 119.950 0.153 0.000 2.102 228 F HA -0.181 4.352 4.527 0.009 0.000 0.298 228 F C 2.010 177.651 175.800 -0.265 0.000 1.105 228 F CA 2.174 60.111 58.000 -0.105 0.000 1.239 228 F CB -0.799 38.366 39.000 0.275 0.000 0.991 228 F HN -0.140 nan 8.300 nan 0.000 0.474 229 L N 0.143 121.197 121.223 -0.282 0.000 2.217 229 L HA -0.153 4.193 4.340 0.009 0.000 0.211 229 L C 2.426 179.057 176.870 -0.399 0.000 1.107 229 L CA 1.435 56.023 54.840 -0.420 0.000 0.783 229 L CB -0.752 41.197 42.059 -0.182 0.000 0.919 229 L HN 0.285 nan 8.230 nan 0.000 0.442 230 E N 0.563 120.576 120.200 -0.313 0.000 2.118 230 E HA -0.258 4.097 4.350 0.009 0.000 0.195 230 E C 2.110 178.512 176.600 -0.331 0.000 0.992 230 E CA 1.407 57.648 56.400 -0.265 0.000 0.804 230 E CB 0.092 29.671 29.700 -0.202 0.000 0.741 230 E HN 0.485 nan 8.360 nan 0.000 0.458 231 A N 0.628 123.157 122.820 -0.485 0.000 1.887 231 A HA 0.224 4.549 4.320 0.009 0.000 0.212 231 A C 2.289 179.566 177.584 -0.512 0.000 1.198 231 A CA 1.073 52.845 52.037 -0.441 0.000 0.628 231 A CB -0.449 18.268 19.000 -0.472 0.000 0.847 231 A HN 0.366 nan 8.150 nan 0.000 0.449 232 A N -0.704 121.528 122.820 -0.980 0.000 1.930 232 A HA 0.116 4.441 4.320 0.009 0.000 0.215 232 A C 1.226 178.470 177.584 -0.567 0.000 1.176 232 A CA 1.349 52.659 52.037 -1.212 0.000 0.632 232 A CB -0.372 17.419 19.000 -2.015 0.000 0.819 232 A HN 0.503 nan 8.150 nan 0.000 0.445 233 K N -0.765 119.365 120.400 -0.450 0.000 3.088 233 K HA -0.204 4.122 4.320 0.009 0.000 0.273 233 K C -0.789 175.702 176.600 -0.181 0.000 1.111 233 K CA 0.974 57.111 56.287 -0.250 0.000 0.803 233 K CB -1.574 30.822 32.500 -0.174 0.000 1.226 233 K HN 0.615 nan 8.250 nan 0.000 0.485 234 D N -1.454 118.826 120.400 -0.200 0.000 2.452 234 D HA 0.224 4.870 4.640 0.009 0.000 0.226 234 D C -2.231 174.035 176.300 -0.057 0.000 1.366 234 D CA -2.002 51.938 54.000 -0.100 0.000 0.986 234 D CB 1.611 42.375 40.800 -0.060 0.000 1.420 234 D HN -0.289 nan 8.370 nan 0.000 0.583 235 P HA -0.124 nan 4.420 nan 0.000 0.219 235 P C 1.210 178.529 177.300 0.032 0.000 1.146 235 P CA 1.068 64.155 63.100 -0.022 0.000 0.808 235 P CB 0.188 31.861 31.700 -0.044 0.000 0.779 236 S N -1.049 114.677 115.700 0.043 0.000 2.481 236 S HA 0.039 4.514 4.470 0.009 0.000 0.231 236 S C 1.931 176.618 174.600 0.145 0.000 0.996 236 S CA 0.739 58.984 58.200 0.074 0.000 0.942 236 S CB -1.023 62.209 63.200 0.053 0.000 0.768 236 S HN 0.117 nan 8.310 nan 0.000 0.520 237 A N 1.286 124.223 122.820 0.196 0.000 2.119 237 A HA 0.252 4.577 4.320 0.009 0.000 0.216 237 A C 2.167 180.065 177.584 0.523 0.000 1.152 237 A CA 0.787 53.043 52.037 0.365 0.000 0.708 237 A CB -0.769 18.412 19.000 0.302 0.000 0.805 237 A HN 0.406 nan 8.150 nan 0.000 0.460 238 V N 0.028 120.185 119.914 0.405 0.000 2.380 238 V HA -0.321 3.805 4.120 0.009 0.000 0.251 238 V C 2.985 179.289 176.094 0.350 0.000 1.063 238 V CA 1.993 64.459 62.300 0.277 0.000 1.055 238 V CB -1.052 30.786 31.823 0.024 0.000 0.657 238 V HN 0.607 nan 8.190 nan 0.000 0.455 239 A N -0.669 122.323 122.820 0.286 0.000 2.125 239 A HA -0.183 4.142 4.320 0.009 0.000 0.219 239 A C 2.162 179.948 177.584 0.336 0.000 1.156 239 A CA 1.463 53.672 52.037 0.286 0.000 0.671 239 A CB -0.357 18.751 19.000 0.179 0.000 0.794 239 A HN 0.598 nan 8.150 nan 0.000 0.459 240 K N -1.374 119.229 120.400 0.338 0.000 2.426 240 K HA 0.059 4.384 4.320 0.009 0.000 0.193 240 K C 0.588 177.362 176.600 0.290 0.000 1.028 240 K CA 0.665 57.127 56.287 0.291 0.000 1.047 240 K CB 0.063 32.690 32.500 0.212 0.000 0.821 240 K HN 0.618 nan 8.250 nan 0.000 0.513 241 H N -1.537 117.743 119.070 0.350 0.000 3.398 241 H HA 0.185 4.746 4.556 0.009 0.000 0.260 241 H C -0.759 174.555 175.328 -0.024 0.000 1.189 241 H CA -0.034 56.080 56.048 0.110 0.000 1.145 241 H CB 0.742 30.337 29.762 -0.277 0.000 1.599 241 H HN -0.057 nan 8.280 nan 0.000 0.615 242 F N 1.720 121.839 119.950 0.281 0.000 2.539 242 F HA 0.368 4.901 4.527 0.009 0.000 0.318 242 F C 0.131 176.074 175.800 0.239 0.000 1.135 242 F CA -1.172 56.996 58.000 0.281 0.000 0.915 242 F CB 1.966 41.175 39.000 0.349 0.000 1.176 242 F HN -0.223 nan 8.300 nan 0.000 0.440 243 V N 0.117 120.196 119.914 0.275 0.000 3.074 243 V HA 1.036 5.161 4.120 0.009 0.000 0.314 243 V C -1.028 175.114 176.094 0.081 0.000 1.117 243 V CA -1.089 61.304 62.300 0.155 0.000 1.014 243 V CB 1.612 33.452 31.823 0.028 0.000 1.057 243 V HN 1.000 nan 8.190 nan 0.000 0.438 244 A N 2.656 125.474 122.820 -0.003 0.000 2.386 244 A HA 0.893 5.218 4.320 0.009 0.000 0.311 244 A C -0.929 176.632 177.584 -0.039 0.000 1.068 244 A CA -0.791 51.246 52.037 0.001 0.000 0.743 244 A CB 1.502 20.365 19.000 -0.228 0.000 1.258 244 A HN 1.079 nan 8.150 nan 0.000 0.429 245 L N 2.049 123.301 121.223 0.048 0.000 2.301 245 L HA 0.704 5.050 4.340 0.009 0.000 0.278 245 L C 0.112 177.117 176.870 0.225 0.000 1.022 245 L CA -0.178 54.717 54.840 0.091 0.000 0.854 245 L CB 0.914 43.000 42.059 0.045 0.000 1.226 245 L HN 0.684 nan 8.230 nan 0.000 0.429 246 S N 0.177 115.902 115.700 0.041 0.000 2.627 246 S HA 0.388 4.864 4.470 0.009 0.000 0.268 246 S C 0.248 174.667 174.600 -0.302 0.000 1.130 246 S CA 0.116 58.235 58.200 -0.135 0.000 0.819 246 S CB 1.693 64.839 63.200 -0.091 0.000 1.100 246 S HN 0.666 nan 8.310 nan 0.000 0.465 247 T N -0.766 113.584 114.554 -0.341 0.000 3.040 247 T HA 0.317 4.672 4.350 0.009 0.000 0.266 247 T C 0.278 174.863 174.700 -0.192 0.000 1.005 247 T CA -0.020 61.905 62.100 -0.291 0.000 0.906 247 T CB -0.636 68.024 68.868 -0.346 0.000 1.082 247 T HN 0.466 nan 8.240 nan 0.000 0.531 248 N N 1.687 120.284 118.700 -0.171 0.000 2.968 248 N HA 0.177 4.922 4.740 0.009 0.000 0.271 248 N C 0.952 176.366 175.510 -0.159 0.000 1.174 248 N CA -0.131 52.848 53.050 -0.118 0.000 1.096 248 N CB 0.254 38.723 38.487 -0.031 0.000 1.403 248 N HN 0.099 nan 8.380 nan 0.000 0.522 249 T N 0.736 115.213 114.554 -0.129 0.000 2.665 249 T HA -0.265 4.091 4.350 0.009 0.000 0.268 249 T C 1.948 176.591 174.700 -0.096 0.000 1.035 249 T CA 1.690 63.719 62.100 -0.119 0.000 1.151 249 T CB -0.210 68.615 68.868 -0.073 0.000 0.862 249 T HN 0.632 nan 8.240 nan 0.000 0.438 250 A N 1.832 124.619 122.820 -0.055 0.000 1.883 250 A HA -0.156 4.169 4.320 0.009 0.000 0.217 250 A C 2.322 179.901 177.584 -0.007 0.000 1.186 250 A CA 1.429 53.453 52.037 -0.022 0.000 0.624 250 A CB -0.353 18.645 19.000 -0.004 0.000 0.822 250 A HN 0.242 nan 8.150 nan 0.000 0.444 251 K N -0.299 120.101 120.400 0.000 0.000 2.097 251 K HA -0.017 4.308 4.320 0.009 0.000 0.205 251 K C 2.010 178.633 176.600 0.038 0.000 1.050 251 K CA 1.191 57.531 56.287 0.089 0.000 0.938 251 K CB -0.823 31.795 32.500 0.197 0.000 0.718 251 K HN 0.369 nan 8.250 nan 0.000 0.442 252 V N 1.734 121.479 119.914 -0.281 0.000 2.307 252 V HA -0.213 3.912 4.120 0.009 0.000 0.245 252 V C 2.396 178.431 176.094 -0.098 0.000 1.045 252 V CA 1.573 63.568 62.300 -0.509 0.000 1.024 252 V CB -0.336 31.080 31.823 -0.678 0.000 0.651 252 V HN 0.303 nan 8.190 nan 0.000 0.449 253 K N -0.274 120.091 120.400 -0.058 0.000 2.032 253 K HA -0.262 4.064 4.320 0.009 0.000 0.209 253 K C 2.267 178.899 176.600 0.053 0.000 1.048 253 K CA 1.895 58.186 56.287 0.008 0.000 0.927 253 K CB -0.248 32.249 32.500 -0.004 0.000 0.712 253 K HN 0.501 nan 8.250 nan 0.000 0.441 254 E N -0.123 120.118 120.200 0.067 0.000 2.118 254 E HA -0.217 4.139 4.350 0.009 0.000 0.195 254 E C 1.819 178.487 176.600 0.113 0.000 0.992 254 E CA 1.047 57.496 56.400 0.081 0.000 0.804 254 E CB -0.098 29.658 29.700 0.093 0.000 0.741 254 E HN 0.230 nan 8.360 nan 0.000 0.458 255 F N -0.337 119.638 119.950 0.042 0.000 2.293 255 F HA -0.040 4.492 4.527 0.009 0.000 0.300 255 F C 1.435 177.221 175.800 -0.023 0.000 1.086 255 F CA 1.741 59.768 58.000 0.046 0.000 1.375 255 F CB 0.351 39.471 39.000 0.201 0.000 1.045 255 F HN 0.161 nan 8.300 nan 0.000 0.516 256 G N 0.498 109.372 108.800 0.124 0.000 2.159 256 G HA2 -0.185 3.780 3.960 0.009 0.000 0.170 256 G HA3 -0.185 3.780 3.960 0.009 0.000 0.170 256 G C 0.094 175.087 174.900 0.155 0.000 1.007 256 G CA -0.078 45.053 45.100 0.052 0.000 0.672 256 G HN 0.277 nan 8.290 nan 0.000 0.507 257 I N 1.697 122.403 120.570 0.227 0.000 2.395 257 I HA 0.239 4.414 4.170 0.009 0.000 0.289 257 I C 0.311 176.502 176.117 0.123 0.000 1.023 257 I CA -0.689 60.740 61.300 0.214 0.000 1.350 257 I CB 1.090 39.205 38.000 0.193 0.000 1.409 257 I HN 0.074 nan 8.210 nan 0.000 0.507 258 D N 9.766 130.250 120.400 0.140 0.000 2.412 258 D HA 0.012 4.657 4.640 0.009 0.000 0.257 258 D C -1.376 174.967 176.300 0.072 0.000 1.217 258 D CA -1.845 52.214 54.000 0.098 0.000 0.897 258 D CB 1.105 41.971 40.800 0.110 0.000 1.132 258 D HN 0.261 nan 8.370 nan 0.000 0.493 259 P HA -0.198 nan 4.420 nan 0.000 0.223 259 P C 1.233 178.544 177.300 0.018 0.000 1.144 259 P CA 0.864 63.964 63.100 -0.001 0.000 0.783 259 P CB 0.230 31.924 31.700 -0.010 0.000 0.771 260 Q N 0.489 120.319 119.800 0.051 0.000 2.170 260 Q HA -0.111 4.235 4.340 0.009 0.000 0.203 260 Q C 0.934 176.999 176.000 0.108 0.000 0.976 260 Q CA 1.116 56.964 55.803 0.074 0.000 0.858 260 Q CB -0.254 28.535 28.738 0.084 0.000 0.907 260 Q HN 0.211 nan 8.270 nan 0.000 0.433 261 N N 0.354 119.137 118.700 0.138 0.000 2.346 261 N HA 0.080 4.825 4.740 0.009 0.000 0.225 261 N C -0.588 174.937 175.510 0.025 0.000 1.144 261 N CA 0.201 53.350 53.050 0.165 0.000 0.837 261 N CB 0.342 39.034 38.487 0.342 0.000 1.069 261 N HN 0.337 nan 8.380 nan 0.000 0.487 262 M N 1.369 120.958 119.600 -0.019 0.000 2.061 262 M HA 0.256 4.741 4.480 0.009 0.000 0.346 262 M C -1.515 174.736 176.300 -0.082 0.000 1.112 262 M CA -0.674 54.573 55.300 -0.088 0.000 1.021 262 M CB 0.592 33.113 32.600 -0.131 0.000 1.530 262 M HN -0.208 nan 8.290 nan 0.000 0.437 263 L N 5.159 126.322 121.223 -0.100 0.000 2.282 263 L HA 0.411 4.756 4.340 0.009 0.000 0.288 263 L C -0.341 176.476 176.870 -0.088 0.000 1.033 263 L CA 0.000 54.788 54.840 -0.087 0.000 0.807 263 L CB 1.482 43.468 42.059 -0.122 0.000 1.209 263 L HN 0.624 nan 8.230 nan 0.000 0.423 264 E N 3.221 123.326 120.200 -0.157 0.000 2.283 264 E HA 0.702 5.057 4.350 0.009 0.000 0.271 264 E C -0.846 175.376 176.600 -0.630 0.000 1.031 264 E CA -0.233 55.946 56.400 -0.370 0.000 0.868 264 E CB 1.342 30.803 29.700 -0.398 0.000 1.094 264 E HN 0.377 nan 8.360 nan 0.000 0.401 265 F N -1.874 117.429 119.950 -1.079 0.000 2.692 265 F HA 0.724 5.257 4.527 0.010 0.000 0.320 265 F C -1.088 173.891 175.800 -1.369 0.000 1.123 265 F CA -1.245 55.854 58.000 -1.502 0.000 0.961 265 F CB 1.255 39.865 39.000 -0.650 0.000 1.383 265 F HN 0.268 nan 8.300 nan 0.000 0.483 266 W N 0.962 121.997 121.300 -0.443 0.000 2.820 266 W HA 0.213 4.878 4.660 0.009 0.000 0.350 266 W C 0.133 176.280 176.519 -0.620 0.000 1.116 266 W CA -0.336 56.560 57.345 -0.749 0.000 1.146 266 W CB 1.376 29.986 29.460 -1.416 0.000 1.433 266 W HN 0.739 nan 8.180 nan 0.000 0.561 267 D N -0.860 119.394 120.400 -0.244 0.000 2.350 267 D HA -0.186 4.460 4.640 0.009 0.000 0.216 267 D C 1.419 177.754 176.300 0.058 0.000 0.968 267 D CA 0.989 54.947 54.000 -0.070 0.000 0.894 267 D CB -0.512 40.297 40.800 0.015 0.000 0.909 267 D HN 0.510 nan 8.370 nan 0.000 0.520 268 W N 0.499 121.917 121.300 0.197 0.000 3.256 268 W HA 0.361 5.026 4.660 0.009 0.000 0.269 268 W C -0.642 175.988 176.519 0.185 0.000 1.310 268 W CA -0.610 56.812 57.345 0.129 0.000 1.673 268 W CB -0.360 29.132 29.460 0.053 0.000 1.115 268 W HN -0.248 nan 8.180 nan 0.000 0.686 269 V N 2.681 122.735 119.914 0.233 0.000 2.304 269 V HA 0.447 4.572 4.120 0.009 0.000 0.269 269 V C 1.000 177.290 176.094 0.326 0.000 1.036 269 V CA -0.651 61.856 62.300 0.345 0.000 0.840 269 V CB 0.185 32.202 31.823 0.322 0.000 1.036 269 V HN 0.127 nan 8.190 nan 0.000 0.466 270 G N 3.251 112.279 108.800 0.381 0.000 2.441 270 G HA2 0.379 4.345 3.960 0.009 0.000 0.243 270 G HA3 0.379 4.345 3.960 0.009 0.000 0.243 270 G C 1.132 176.206 174.900 0.289 0.000 1.281 270 G CA 0.195 45.515 45.100 0.366 0.000 0.854 270 G HN 0.874 nan 8.290 nan 0.000 0.560 271 G N 2.088 110.991 108.800 0.172 0.000 2.513 271 G HA2 -0.305 3.661 3.960 0.009 0.000 0.219 271 G HA3 -0.305 3.661 3.960 0.009 0.000 0.219 271 G C 1.677 176.564 174.900 -0.022 0.000 1.160 271 G CA 0.987 46.127 45.100 0.067 0.000 0.767 271 G HN 0.801 nan 8.290 nan 0.000 0.571 272 R N -0.854 119.597 120.500 -0.083 0.000 2.323 272 R HA 0.139 4.484 4.340 0.009 0.000 0.198 272 R C 0.313 176.308 176.300 -0.509 0.000 0.988 272 R CA 0.503 56.393 56.100 -0.351 0.000 1.041 272 R CB -0.269 29.752 30.300 -0.465 0.000 0.926 272 R HN 0.465 nan 8.270 nan 0.000 0.476 273 Y N 0.504 120.826 120.300 0.038 0.000 2.715 273 Y HA 0.200 4.756 4.550 0.009 0.000 0.255 273 Y C 1.215 177.268 175.900 0.255 0.000 1.139 273 Y CA -0.371 57.797 58.100 0.114 0.000 1.151 273 Y CB 1.246 39.648 38.460 -0.097 0.000 1.201 273 Y HN 0.195 nan 8.280 nan 0.000 0.556 274 S N -0.846 114.954 115.700 0.167 0.000 2.524 274 S HA -0.026 4.449 4.470 0.009 0.000 0.215 274 S C 1.636 176.187 174.600 -0.081 0.000 0.986 274 S CA 0.096 58.329 58.200 0.054 0.000 0.911 274 S CB -0.510 62.608 63.200 -0.136 0.000 0.805 274 S HN 0.450 nan 8.310 nan 0.000 0.501 275 L N -1.354 119.719 121.223 -0.250 0.000 2.265 275 L HA 0.269 4.615 4.340 0.009 0.000 0.215 275 L C 1.879 178.619 176.870 -0.217 0.000 1.117 275 L CA 0.956 55.579 54.840 -0.361 0.000 0.782 275 L CB -1.582 40.128 42.059 -0.581 0.000 0.914 275 L HN 0.349 nan 8.230 nan 0.000 0.441 276 W N 0.982 122.357 121.300 0.124 0.000 2.595 276 W HA 0.134 4.799 4.660 0.009 0.000 0.257 276 W C 1.888 178.566 176.519 0.264 0.000 1.267 276 W CA 0.444 57.878 57.345 0.148 0.000 1.300 276 W CB -0.729 28.798 29.460 0.113 0.000 1.120 276 W HN 0.382 nan 8.180 nan 0.000 0.618 277 S N 0.273 116.175 115.700 0.337 0.000 2.590 277 S HA 0.643 5.119 4.470 0.009 0.000 0.282 277 S C 1.637 176.296 174.600 0.098 0.000 1.136 277 S CA -0.126 58.215 58.200 0.235 0.000 1.030 277 S CB 0.590 63.827 63.200 0.062 0.000 1.195 277 S HN 0.038 nan 8.310 nan 0.000 0.506 278 A N 0.355 123.162 122.820 -0.022 0.000 1.997 278 A HA -0.058 4.267 4.320 0.009 0.000 0.221 278 A C 2.081 179.533 177.584 -0.219 0.000 1.172 278 A CA 1.516 53.492 52.037 -0.102 0.000 0.645 278 A CB -1.209 17.745 19.000 -0.077 0.000 0.813 278 A HN 0.735 nan 8.150 nan 0.000 0.454 279 I N -0.049 120.306 120.570 -0.358 0.000 2.423 279 I HA -0.214 3.961 4.170 0.009 0.000 0.254 279 I C 2.333 178.328 176.117 -0.205 0.000 1.151 279 I CA 1.501 62.600 61.300 -0.335 0.000 1.421 279 I CB -1.680 36.045 38.000 -0.459 0.000 1.079 279 I HN 0.390 nan 8.210 nan 0.000 0.431 280 G N 0.426 109.134 108.800 -0.154 0.000 2.956 280 G HA2 -0.069 3.896 3.960 0.009 0.000 0.207 280 G HA3 -0.069 3.896 3.960 0.009 0.000 0.207 280 G C 1.591 176.249 174.900 -0.403 0.000 1.162 280 G CA -0.143 44.854 45.100 -0.172 0.000 0.796 280 G HN 0.274 nan 8.290 nan 0.000 0.527 281 L N 2.071 123.099 121.223 -0.326 0.000 2.013 281 L HA -0.179 4.166 4.340 0.009 0.000 0.212 281 L C 3.060 179.796 176.870 -0.224 0.000 1.073 281 L CA 2.728 57.377 54.840 -0.318 0.000 0.753 281 L CB -0.668 41.198 42.059 -0.322 0.000 0.890 281 L HN 0.317 nan 8.230 nan 0.000 0.432 282 S N -1.002 114.605 115.700 -0.155 0.000 2.399 282 S HA -0.182 4.293 4.470 0.009 0.000 0.231 282 S C 2.043 176.639 174.600 -0.006 0.000 1.022 282 S CA 1.450 59.597 58.200 -0.088 0.000 0.983 282 S CB -1.045 62.101 63.200 -0.090 0.000 0.803 282 S HN 0.536 nan 8.310 nan 0.000 0.480 283 I N 2.501 123.062 120.570 -0.016 0.000 2.142 283 I HA -0.151 4.025 4.170 0.009 0.000 0.240 283 I C 3.126 179.267 176.117 0.041 0.000 1.078 283 I CA 1.296 62.630 61.300 0.056 0.000 1.343 283 I CB -0.767 37.287 38.000 0.090 0.000 1.046 283 I HN 0.421 nan 8.210 nan 0.000 0.405 284 A N 0.830 123.543 122.820 -0.179 0.000 1.933 284 A HA -0.139 4.186 4.320 0.009 0.000 0.218 284 A C 2.319 179.942 177.584 0.064 0.000 1.175 284 A CA 1.395 53.377 52.037 -0.092 0.000 0.628 284 A CB -0.850 17.987 19.000 -0.272 0.000 0.814 284 A HN 0.389 nan 8.150 nan 0.000 0.444 285 L N -1.774 119.472 121.223 0.039 0.000 2.083 285 L HA -0.188 4.157 4.340 0.009 0.000 0.209 285 L C 2.658 179.603 176.870 0.124 0.000 1.083 285 L CA 1.674 56.562 54.840 0.080 0.000 0.752 285 L CB -0.511 41.576 42.059 0.046 0.000 0.899 285 L HN 0.569 nan 8.230 nan 0.000 0.433 286 H N -0.294 118.790 119.070 0.022 0.000 2.333 286 H HA -0.083 4.479 4.556 0.009 0.000 0.302 286 H C 1.795 177.170 175.328 0.078 0.000 1.075 286 H CA 1.873 57.942 56.048 0.036 0.000 1.348 286 H CB 0.212 29.995 29.762 0.035 0.000 1.393 286 H HN 0.173 nan 8.280 nan 0.000 0.509 287 V N -3.117 116.855 119.914 0.096 0.000 3.578 287 V HA 0.497 4.623 4.120 0.009 0.000 0.290 287 V C 0.880 177.124 176.094 0.250 0.000 1.376 287 V CA 0.413 62.788 62.300 0.126 0.000 1.083 287 V CB -0.244 31.669 31.823 0.151 0.000 0.911 287 V HN 0.670 nan 8.190 nan 0.000 0.433 288 G N -0.053 108.852 108.800 0.176 0.000 2.692 288 G HA2 -0.215 3.750 3.960 0.009 0.000 0.686 288 G HA3 -0.215 3.750 3.960 0.009 0.000 0.686 288 G C -0.412 174.613 174.900 0.209 0.000 1.243 288 G CA -0.035 45.163 45.100 0.164 0.000 0.782 288 G HN 0.364 nan 8.290 nan 0.000 0.625 289 F N 1.474 121.474 119.950 0.083 0.000 2.234 289 F HA -0.051 4.482 4.527 0.009 0.000 0.299 289 F C 2.631 178.521 175.800 0.151 0.000 1.087 289 F CA 2.522 60.605 58.000 0.139 0.000 1.340 289 F CB 0.078 39.143 39.000 0.107 0.000 1.031 289 F HN 0.681 nan 8.300 nan 0.000 0.500 290 D N -0.987 119.472 120.400 0.098 0.000 2.104 290 D HA -0.277 4.368 4.640 0.009 0.000 0.194 290 D C 1.858 178.102 176.300 -0.094 0.000 0.994 290 D CA 2.233 56.207 54.000 -0.043 0.000 0.830 290 D CB -1.351 39.374 40.800 -0.124 0.000 0.959 290 D HN 0.493 nan 8.370 nan 0.000 0.452 291 H N -1.363 117.709 119.070 0.004 0.000 2.387 291 H HA 0.000 4.562 4.556 0.010 0.000 0.299 291 H C 1.772 177.066 175.328 -0.056 0.000 1.090 291 H CA 1.075 57.091 56.048 -0.054 0.000 1.332 291 H CB -0.222 29.510 29.762 -0.050 0.000 1.386 291 H HN 0.097 nan 8.280 nan 0.000 0.516 292 F N 1.909 121.806 119.950 -0.088 0.000 2.134 292 F HA -0.162 4.370 4.527 0.009 0.000 0.299 292 F C 2.084 177.742 175.800 -0.236 0.000 1.097 292 F CA 1.422 59.310 58.000 -0.186 0.000 1.264 292 F CB -0.080 38.750 39.000 -0.284 0.000 1.001 292 F HN 0.107 nan 8.300 nan 0.000 0.479 293 E N -0.395 119.600 120.200 -0.341 0.000 2.110 293 E HA -0.263 4.093 4.350 0.009 0.000 0.193 293 E C 2.154 178.648 176.600 -0.177 0.000 0.988 293 E CA 1.412 57.623 56.400 -0.315 0.000 0.804 293 E CB -0.214 29.358 29.700 -0.214 0.000 0.745 293 E HN 0.604 nan 8.360 nan 0.000 0.458 294 Q N 0.372 120.109 119.800 -0.104 0.000 2.079 294 Q HA -0.164 4.181 4.340 0.009 0.000 0.200 294 Q C 2.336 178.304 176.000 -0.054 0.000 0.974 294 Q CA 0.928 56.720 55.803 -0.018 0.000 0.840 294 Q CB -0.123 28.623 28.738 0.014 0.000 0.898 294 Q HN 0.192 nan 8.270 nan 0.000 0.430 295 L N 0.605 121.749 121.223 -0.131 0.000 2.012 295 L HA -0.202 4.144 4.340 0.009 0.000 0.210 295 L C 1.937 178.771 176.870 -0.059 0.000 1.073 295 L CA 1.609 56.375 54.840 -0.123 0.000 0.748 295 L CB -0.309 41.646 42.059 -0.173 0.000 0.891 295 L HN 0.203 nan 8.230 nan 0.000 0.431 296 L N -1.171 119.942 121.223 -0.183 0.000 2.046 296 L HA -0.210 4.135 4.340 0.009 0.000 0.208 296 L C 2.512 179.326 176.870 -0.094 0.000 1.077 296 L CA 1.436 56.206 54.840 -0.116 0.000 0.747 296 L CB -0.771 41.153 42.059 -0.226 0.000 0.896 296 L HN 0.254 nan 8.230 nan 0.000 0.432 297 S N 0.071 115.729 115.700 -0.070 0.000 2.382 297 S HA -0.120 4.355 4.470 0.009 0.000 0.228 297 S C 2.038 176.546 174.600 -0.153 0.000 1.027 297 S CA 1.178 59.403 58.200 0.041 0.000 0.991 297 S CB -0.559 62.746 63.200 0.175 0.000 0.823 297 S HN 0.618 nan 8.310 nan 0.000 0.469 298 G N 1.424 109.833 108.800 -0.651 0.000 2.418 298 G HA2 -0.068 3.898 3.960 0.009 0.000 0.217 298 G HA3 -0.068 3.898 3.960 0.009 0.000 0.217 298 G C 1.573 176.222 174.900 -0.419 0.000 1.158 298 G CA 0.892 45.237 45.100 -1.257 0.000 0.771 298 G HN 0.572 nan 8.290 nan 0.000 0.545 299 A N 0.447 123.119 122.820 -0.246 0.000 1.877 299 A HA -0.135 4.191 4.320 0.009 0.000 0.216 299 A C 2.126 179.656 177.584 -0.090 0.000 1.186 299 A CA 2.167 54.052 52.037 -0.254 0.000 0.620 299 A CB -0.859 17.674 19.000 -0.779 0.000 0.822 299 A HN 0.508 nan 8.150 nan 0.000 0.443 300 H N -2.161 116.834 119.070 -0.126 0.000 2.352 300 H HA -0.219 4.343 4.556 0.009 0.000 0.299 300 H C 1.757 177.136 175.328 0.085 0.000 1.097 300 H CA 2.166 58.206 56.048 -0.013 0.000 1.311 300 H CB -0.496 29.270 29.762 0.006 0.000 1.377 300 H HN 0.687 nan 8.280 nan 0.000 0.504 301 W N 0.145 121.409 121.300 -0.060 0.000 2.335 301 W HA -0.293 4.373 4.660 0.009 0.000 0.311 301 W C 2.381 178.904 176.519 0.007 0.000 1.213 301 W CA 2.069 59.408 57.345 -0.009 0.000 1.274 301 W CB -0.332 29.213 29.460 0.142 0.000 1.148 301 W HN 0.298 nan 8.180 nan 0.000 0.498 302 M N 0.937 120.746 119.600 0.348 0.000 2.229 302 M HA -0.155 4.330 4.480 0.009 0.000 0.264 302 M C 1.372 177.815 176.300 0.239 0.000 1.063 302 M CA 1.973 57.463 55.300 0.316 0.000 1.114 302 M CB -0.834 31.948 32.600 0.303 0.000 1.387 302 M HN -0.119 nan 8.290 nan 0.000 0.420 303 D N -0.305 120.214 120.400 0.198 0.000 2.104 303 D HA -0.185 4.460 4.640 0.009 0.000 0.194 303 D C 1.999 178.334 176.300 0.059 0.000 0.994 303 D CA 1.193 55.391 54.000 0.329 0.000 0.830 303 D CB -0.341 40.627 40.800 0.280 0.000 0.959 303 D HN 0.382 nan 8.370 nan 0.000 0.452 304 Q N -0.108 119.554 119.800 -0.230 0.000 2.084 304 Q HA -0.170 4.176 4.340 0.009 0.000 0.202 304 Q C 2.131 177.882 176.000 -0.416 0.000 0.978 304 Q CA 1.210 56.775 55.803 -0.397 0.000 0.844 304 Q CB -0.771 27.658 28.738 -0.515 0.000 0.898 304 Q HN 0.572 nan 8.270 nan 0.000 0.426 305 H N -0.056 118.686 119.070 -0.546 0.000 2.319 305 H HA -0.174 4.387 4.556 0.009 0.000 0.299 305 H C 1.720 176.937 175.328 -0.185 0.000 1.092 305 H CA 1.946 57.720 56.048 -0.457 0.000 1.302 305 H CB -0.364 29.096 29.762 -0.503 0.000 1.373 305 H HN 0.208 nan 8.280 nan 0.000 0.497 306 F N 0.179 119.981 119.950 -0.246 0.000 2.186 306 F HA -0.083 4.449 4.527 0.010 0.000 0.299 306 F C 2.110 177.650 175.800 -0.433 0.000 1.090 306 F CA 1.151 58.990 58.000 -0.268 0.000 1.307 306 F CB -0.772 38.131 39.000 -0.161 0.000 1.019 306 F HN 0.325 nan 8.300 nan 0.000 0.489 307 L N 0.737 121.501 121.223 -0.766 0.000 2.027 307 L HA -0.113 4.232 4.340 0.009 0.000 0.206 307 L C 2.052 178.510 176.870 -0.687 0.000 1.074 307 L CA 1.978 56.198 54.840 -1.034 0.000 0.745 307 L CB -0.735 40.632 42.059 -1.152 0.000 0.898 307 L HN 0.053 nan 8.230 nan 0.000 0.433 308 K N -1.620 118.461 120.400 -0.532 0.000 2.352 308 K HA 0.145 4.471 4.320 0.009 0.000 0.194 308 K C 0.185 176.571 176.600 -0.356 0.000 1.038 308 K CA 0.194 56.239 56.287 -0.404 0.000 1.023 308 K CB 0.200 32.493 32.500 -0.345 0.000 0.840 308 K HN 0.234 nan 8.250 nan 0.000 0.519 309 T N 3.518 117.821 114.554 -0.418 0.000 2.817 309 T HA 0.214 4.569 4.350 0.009 0.000 0.293 309 T C -2.552 171.988 174.700 -0.266 0.000 0.964 309 T CA -1.581 60.302 62.100 -0.362 0.000 1.085 309 T CB 1.306 69.830 68.868 -0.573 0.000 0.921 309 T HN -0.126 nan 8.240 nan 0.000 0.502 310 P HA 0.105 nan 4.420 nan 0.000 0.265 310 P C 0.967 178.192 177.300 -0.125 0.000 1.187 310 P CA -0.096 62.916 63.100 -0.146 0.000 0.766 310 P CB 0.459 32.091 31.700 -0.114 0.000 0.820 311 L N 1.992 123.150 121.223 -0.107 0.000 2.079 311 L HA -0.228 4.118 4.340 0.009 0.000 0.210 311 L C 1.737 178.561 176.870 -0.077 0.000 1.081 311 L CA 1.746 56.538 54.840 -0.080 0.000 0.752 311 L CB -0.800 41.217 42.059 -0.070 0.000 0.896 311 L HN 0.403 nan 8.230 nan 0.000 0.433 312 E N 0.850 120.999 120.200 -0.084 0.000 2.333 312 E HA -0.190 4.165 4.350 0.009 0.000 0.198 312 E C 1.113 177.673 176.600 -0.066 0.000 1.007 312 E CA 0.898 57.245 56.400 -0.088 0.000 0.845 312 E CB -0.130 29.514 29.700 -0.092 0.000 0.766 312 E HN 0.569 nan 8.360 nan 0.000 0.507 313 K N -0.463 119.910 120.400 -0.044 0.000 2.734 313 K HA 0.193 4.518 4.320 0.009 0.000 0.200 313 K C -0.222 176.414 176.600 0.061 0.000 1.120 313 K CA -0.436 55.859 56.287 0.013 0.000 1.067 313 K CB 0.289 32.798 32.500 0.014 0.000 0.771 313 K HN -0.159 nan 8.250 nan 0.000 0.481 314 N N 1.562 120.278 118.700 0.028 0.000 2.485 314 N HA 0.221 4.966 4.740 0.009 0.000 0.243 314 N C 0.666 176.292 175.510 0.192 0.000 0.987 314 N CA 0.159 53.254 53.050 0.076 0.000 0.940 314 N CB 1.733 40.214 38.487 -0.011 0.000 1.122 314 N HN 0.309 nan 8.380 nan 0.000 0.509 315 A N 6.762 129.844 122.820 0.436 0.000 1.859 315 A HA -0.085 4.240 4.320 0.009 0.000 0.217 315 A C -0.602 177.017 177.584 0.059 0.000 1.198 315 A CA 1.468 53.615 52.037 0.183 0.000 0.629 315 A CB -1.345 17.722 19.000 0.111 0.000 0.830 315 A HN 0.631 nan 8.150 nan 0.000 0.446 316 P HA -0.065 nan 4.420 nan 0.000 0.218 316 P C 1.594 178.868 177.300 -0.043 0.000 1.149 316 P CA 1.334 64.405 63.100 -0.049 0.000 0.817 316 P CB -0.253 31.378 31.700 -0.115 0.000 0.785 317 V N 0.337 120.272 119.914 0.034 0.000 2.307 317 V HA -0.206 3.920 4.120 0.009 0.000 0.245 317 V C 2.764 178.821 176.094 -0.061 0.000 1.045 317 V CA 1.547 63.863 62.300 0.026 0.000 1.024 317 V CB -1.216 30.655 31.823 0.080 0.000 0.651 317 V HN 0.017 nan 8.190 nan 0.000 0.449 318 L N -0.792 120.366 121.223 -0.108 0.000 2.056 318 L HA -0.162 4.184 4.340 0.009 0.000 0.207 318 L C 2.432 179.191 176.870 -0.185 0.000 1.078 318 L CA 1.387 56.090 54.840 -0.228 0.000 0.749 318 L CB -0.520 41.278 42.059 -0.434 0.000 0.901 318 L HN 0.304 nan 8.230 nan 0.000 0.433 319 L N -0.327 120.820 121.223 -0.128 0.000 2.042 319 L HA -0.223 4.122 4.340 0.009 0.000 0.210 319 L C 2.888 179.728 176.870 -0.050 0.000 1.076 319 L CA 1.240 56.040 54.840 -0.068 0.000 0.749 319 L CB -0.722 41.271 42.059 -0.110 0.000 0.893 319 L HN 0.267 nan 8.230 nan 0.000 0.432 320 A N 0.060 122.832 122.820 -0.079 0.000 1.902 320 A HA -0.157 4.168 4.320 0.009 0.000 0.217 320 A C 2.232 179.761 177.584 -0.091 0.000 1.181 320 A CA 1.360 53.339 52.037 -0.097 0.000 0.623 320 A CB -0.598 18.335 19.000 -0.113 0.000 0.818 320 A HN 0.357 nan 8.150 nan 0.000 0.443 321 L N -0.778 120.393 121.223 -0.086 0.000 2.056 321 L HA -0.135 4.210 4.340 0.009 0.000 0.207 321 L C 2.538 179.399 176.870 -0.015 0.000 1.078 321 L CA 0.873 55.670 54.840 -0.073 0.000 0.749 321 L CB -0.523 41.470 42.059 -0.110 0.000 0.901 321 L HN 0.357 nan 8.230 nan 0.000 0.433 322 L N -0.408 120.810 121.223 -0.009 0.000 2.046 322 L HA -0.154 4.191 4.340 0.009 0.000 0.208 322 L C 2.680 179.645 176.870 0.159 0.000 1.077 322 L CA 1.424 56.298 54.840 0.056 0.000 0.747 322 L CB -1.153 41.002 42.059 0.160 0.000 0.896 322 L HN 0.319 nan 8.230 nan 0.000 0.432 323 G N 0.317 109.231 108.800 0.190 0.000 2.440 323 G HA2 -0.230 3.736 3.960 0.009 0.000 0.218 323 G HA3 -0.230 3.736 3.960 0.009 0.000 0.218 323 G C 1.512 176.575 174.900 0.272 0.000 1.154 323 G CA 0.545 45.797 45.100 0.254 0.000 0.767 323 G HN 0.171 nan 8.290 nan 0.000 0.552 324 I N -0.136 120.532 120.570 0.164 0.000 2.226 324 I HA -0.143 4.033 4.170 0.009 0.000 0.245 324 I C 2.397 178.707 176.117 0.323 0.000 1.100 324 I CA 0.755 62.181 61.300 0.209 0.000 1.374 324 I CB -1.116 36.912 38.000 0.046 0.000 1.057 324 I HN 0.484 nan 8.210 nan 0.000 0.413 325 W N 1.343 122.654 121.300 0.018 0.000 2.333 325 W HA -0.307 4.358 4.660 0.008 0.000 0.316 325 W C 2.549 179.129 176.519 0.101 0.000 1.215 325 W CA 1.381 58.709 57.345 -0.028 0.000 1.278 325 W CB -0.422 28.898 29.460 -0.233 0.000 1.154 325 W HN 0.082 nan 8.180 nan 0.000 0.486 326 Y N 0.480 120.995 120.300 0.359 0.000 2.242 326 Y HA -0.151 4.406 4.550 0.012 0.000 0.291 326 Y C 2.451 178.480 175.900 0.215 0.000 1.137 326 Y CA 1.429 59.666 58.100 0.228 0.000 1.181 326 Y CB -1.128 37.456 38.460 0.207 0.000 0.989 326 Y HN -0.076 nan 8.280 nan 0.000 0.527 327 I N -0.302 120.503 120.570 0.391 0.000 2.235 327 I HA -0.242 3.933 4.170 0.009 0.000 0.241 327 I C 1.313 177.586 176.117 0.261 0.000 1.085 327 I CA 1.561 63.061 61.300 0.332 0.000 1.378 327 I CB -0.280 37.977 38.000 0.428 0.000 1.076 327 I HN 0.140 nan 8.210 nan 0.000 0.415 328 N N -1.029 117.849 118.700 0.296 0.000 2.392 328 N HA 0.016 4.762 4.740 0.009 0.000 0.177 328 N C 1.406 177.002 175.510 0.143 0.000 1.066 328 N CA 0.353 53.579 53.050 0.294 0.000 0.895 328 N CB 0.318 39.080 38.487 0.458 0.000 0.988 328 N HN 0.305 nan 8.380 nan 0.000 0.457 329 C N -1.222 118.021 119.300 -0.094 0.000 2.406 329 C HA 0.200 4.665 4.460 0.009 0.000 0.343 329 C C 1.816 176.293 174.990 -0.855 0.000 1.397 329 C CA -0.168 58.464 59.018 -0.643 0.000 2.069 329 C CB -0.884 26.238 27.740 -1.031 0.000 2.374 329 C HN 0.411 nan 8.230 nan 0.000 0.545 330 Y N 1.338 121.362 120.300 -0.459 0.000 2.519 330 Y HA 0.244 4.800 4.550 0.011 0.000 0.287 330 Y C 2.111 178.005 175.900 -0.011 0.000 1.128 330 Y CA 1.200 59.215 58.100 -0.143 0.000 1.282 330 Y CB -0.321 38.167 38.460 0.046 0.000 1.027 330 Y HN 0.458 nan 8.280 nan 0.000 0.551 331 G N -0.219 108.666 108.800 0.141 0.000 2.160 331 G HA2 -0.294 3.671 3.960 0.009 0.000 0.244 331 G HA3 -0.294 3.671 3.960 0.009 0.000 0.244 331 G C -0.241 174.746 174.900 0.144 0.000 1.022 331 G CA -0.079 45.095 45.100 0.123 0.000 0.741 331 G HN 0.295 nan 8.290 nan 0.000 0.508 332 C N 0.698 120.115 119.300 0.194 0.000 2.627 332 C HA 0.315 4.781 4.460 0.009 0.000 0.404 332 C C 1.855 176.941 174.990 0.161 0.000 1.340 332 C CA -0.134 58.986 59.018 0.170 0.000 1.758 332 C CB 0.262 28.112 27.740 0.183 0.000 2.501 332 C HN 0.635 nan 8.230 nan 0.000 0.588 333 E N 0.805 121.076 120.200 0.118 0.000 2.208 333 E HA -0.087 4.269 4.350 0.009 0.000 0.193 333 E C 1.170 177.855 176.600 0.142 0.000 0.988 333 E CA 1.049 57.507 56.400 0.097 0.000 0.828 333 E CB 0.257 29.984 29.700 0.045 0.000 0.763 333 E HN 0.897 nan 8.360 nan 0.000 0.478 334 T N -2.249 112.422 114.554 0.196 0.000 2.907 334 T HA 0.445 4.801 4.350 0.009 0.000 0.290 334 T C -1.078 173.836 174.700 0.356 0.000 1.066 334 T CA -0.923 61.360 62.100 0.305 0.000 1.012 334 T CB 2.200 71.310 68.868 0.403 0.000 1.184 334 T HN 0.045 nan 8.240 nan 0.000 0.522 335 H N -0.179 119.035 119.070 0.240 0.000 2.934 335 H HA 0.666 5.229 4.556 0.012 0.000 0.340 335 H C -0.925 174.324 175.328 -0.132 0.000 1.008 335 H CA -0.145 55.960 56.048 0.095 0.000 1.317 335 H CB 1.360 31.202 29.762 0.133 0.000 1.670 335 H HN 1.072 nan 8.280 nan 0.000 0.516 336 A N 5.647 128.030 122.820 -0.729 0.000 2.292 336 A HA 0.571 4.896 4.320 0.009 0.000 0.319 336 A C -0.996 176.185 177.584 -0.672 0.000 1.206 336 A CA -0.732 50.705 52.037 -0.999 0.000 0.835 336 A CB 0.443 18.693 19.000 -1.251 0.000 1.164 336 A HN 0.680 nan 8.150 nan 0.000 0.505 337 L N 3.178 124.142 121.223 -0.432 0.000 2.280 337 L HA 0.429 4.774 4.340 0.009 0.000 0.287 337 L C -0.840 175.960 176.870 -0.117 0.000 1.023 337 L CA -0.093 54.657 54.840 -0.150 0.000 0.819 337 L CB 1.093 43.172 42.059 0.033 0.000 1.212 337 L HN 0.602 nan 8.230 nan 0.000 0.420 338 L N 5.899 127.053 121.223 -0.115 0.000 2.495 338 L HA 0.370 4.716 4.340 0.009 0.000 0.248 338 L C -2.333 174.617 176.870 0.133 0.000 1.229 338 L CA -1.574 53.206 54.840 -0.100 0.000 0.942 338 L CB 1.116 42.896 42.059 -0.465 0.000 1.242 338 L HN 0.335 nan 8.230 nan 0.000 0.484 339 P HA 0.059 nan 4.420 nan 0.000 0.282 339 P C -0.812 176.642 177.300 0.256 0.000 1.274 339 P CA -0.173 63.069 63.100 0.236 0.000 0.770 339 P CB 0.574 32.337 31.700 0.104 0.000 0.867 340 Y N 2.268 122.675 120.300 0.178 0.000 2.830 340 Y HA 0.289 4.840 4.550 0.001 0.000 0.371 340 Y C 0.302 176.272 175.900 0.116 0.000 1.246 340 Y CA 0.269 58.467 58.100 0.164 0.000 1.890 340 Y CB -0.361 38.246 38.460 0.244 0.000 1.995 340 Y HN 0.384 nan 8.280 nan 0.000 0.430 341 D N -0.627 119.863 120.400 0.151 0.000 2.688 341 D HA 0.090 4.735 4.640 0.009 0.000 0.210 341 D C 0.536 176.901 176.300 0.109 0.000 1.333 341 D CA -0.272 53.819 54.000 0.151 0.000 0.920 341 D CB 1.096 42.023 40.800 0.210 0.000 1.554 341 D HN 0.011 nan 8.370 nan 0.000 0.579 342 Q N 2.192 122.003 119.800 0.018 0.000 2.167 342 Q HA -0.085 4.261 4.340 0.009 0.000 0.202 342 Q C 0.890 176.929 176.000 0.064 0.000 0.970 342 Q CA 1.671 57.448 55.803 -0.043 0.000 0.855 342 Q CB -0.142 28.476 28.738 -0.201 0.000 0.911 342 Q HN 0.772 nan 8.270 nan 0.000 0.438 343 Y N -0.889 119.496 120.300 0.141 0.000 2.224 343 Y HA -0.148 4.408 4.550 0.011 0.000 0.289 343 Y C 1.522 177.557 175.900 0.225 0.000 1.146 343 Y CA 0.676 58.887 58.100 0.186 0.000 1.182 343 Y CB 0.008 38.555 38.460 0.144 0.000 0.983 343 Y HN 0.110 nan 8.280 nan 0.000 0.524 344 M N 0.934 120.731 119.600 0.328 0.000 2.654 344 M HA -0.066 4.420 4.480 0.009 0.000 0.217 344 M C 1.420 177.855 176.300 0.227 0.000 1.183 344 M CA 0.172 55.609 55.300 0.228 0.000 0.991 344 M CB -0.188 32.480 32.600 0.113 0.000 1.749 344 M HN 0.411 nan 8.290 nan 0.000 0.475 345 H N -0.602 118.548 119.070 0.133 0.000 2.518 345 H HA 0.007 4.568 4.556 0.009 0.000 0.289 345 H C 0.969 176.363 175.328 0.109 0.000 1.051 345 H CA 0.849 56.958 56.048 0.101 0.000 1.280 345 H CB -0.041 29.756 29.762 0.058 0.000 1.380 345 H HN 0.254 nan 8.280 nan 0.000 0.566 346 R N -0.442 119.870 120.500 -0.313 0.000 2.509 346 R HA 0.092 4.437 4.340 0.009 0.000 0.300 346 R C 1.212 177.498 176.300 -0.024 0.000 0.985 346 R CA -0.413 55.550 56.100 -0.228 0.000 1.092 346 R CB -1.005 29.061 30.300 -0.390 0.000 1.237 346 R HN 0.254 nan 8.270 nan 0.000 0.546 347 F N 1.829 121.747 119.950 -0.052 0.000 2.102 347 F HA -0.151 4.382 4.527 0.009 0.000 0.298 347 F C 2.144 178.013 175.800 0.115 0.000 1.105 347 F CA 1.695 59.717 58.000 0.037 0.000 1.239 347 F CB -0.015 39.034 39.000 0.081 0.000 0.991 347 F HN 0.106 nan 8.300 nan 0.000 0.474 348 A N 0.298 123.243 122.820 0.207 0.000 1.877 348 A HA -0.115 4.211 4.320 0.009 0.000 0.216 348 A C 2.395 179.997 177.584 0.029 0.000 1.186 348 A CA 1.917 54.018 52.037 0.107 0.000 0.620 348 A CB -1.603 17.459 19.000 0.104 0.000 0.822 348 A HN 0.480 nan 8.150 nan 0.000 0.443 349 A N -1.625 121.199 122.820 0.007 0.000 1.933 349 A HA -0.131 4.195 4.320 0.009 0.000 0.218 349 A C 2.126 179.639 177.584 -0.119 0.000 1.175 349 A CA 1.728 53.740 52.037 -0.041 0.000 0.628 349 A CB -0.816 18.156 19.000 -0.047 0.000 0.814 349 A HN 0.754 nan 8.150 nan 0.000 0.444 350 Y N -0.696 119.421 120.300 -0.305 0.000 2.128 350 Y HA -0.203 4.352 4.550 0.008 0.000 0.284 350 Y C 1.753 177.300 175.900 -0.588 0.000 1.154 350 Y CA 1.957 59.754 58.100 -0.505 0.000 1.149 350 Y CB -0.443 37.589 38.460 -0.713 0.000 0.976 350 Y HN 0.282 nan 8.280 nan 0.000 0.505 351 F N 0.324 120.084 119.950 -0.317 0.000 2.802 351 F HA -0.084 4.448 4.527 0.008 0.000 0.300 351 F C 2.229 177.882 175.800 -0.244 0.000 1.168 351 F CA 0.555 58.345 58.000 -0.350 0.000 1.433 351 F CB -0.153 38.626 39.000 -0.368 0.000 1.115 351 F HN 0.164 nan 8.300 nan 0.000 0.582 352 Q N -0.008 119.739 119.800 -0.088 0.000 2.050 352 Q HA -0.271 4.074 4.340 0.009 0.000 0.202 352 Q C 2.212 178.133 176.000 -0.132 0.000 0.980 352 Q CA 1.648 57.415 55.803 -0.061 0.000 0.840 352 Q CB -0.264 28.448 28.738 -0.044 0.000 0.898 352 Q HN 0.508 nan 8.270 nan 0.000 0.424 353 Q N -0.220 119.421 119.800 -0.265 0.000 2.046 353 Q HA -0.133 4.212 4.340 0.009 0.000 0.200 353 Q C 2.068 177.864 176.000 -0.341 0.000 0.975 353 Q CA 1.448 57.068 55.803 -0.305 0.000 0.836 353 Q CB -0.253 28.253 28.738 -0.387 0.000 0.896 353 Q HN 0.431 nan 8.270 nan 0.000 0.428 354 G N 0.686 109.177 108.800 -0.515 0.000 2.440 354 G HA2 -0.300 3.666 3.960 0.009 0.000 0.218 354 G HA3 -0.300 3.666 3.960 0.009 0.000 0.218 354 G C 1.205 176.041 174.900 -0.106 0.000 1.154 354 G CA 1.137 45.965 45.100 -0.454 0.000 0.767 354 G HN 0.385 nan 8.290 nan 0.000 0.552 355 D N 0.080 120.496 120.400 0.027 0.000 2.146 355 D HA 0.035 4.681 4.640 0.009 0.000 0.209 355 D C 2.768 179.099 176.300 0.052 0.000 0.973 355 D CA 0.620 54.676 54.000 0.093 0.000 0.860 355 D CB -0.125 40.754 40.800 0.132 0.000 1.015 355 D HN 0.278 nan 8.370 nan 0.000 0.465 356 M N 0.297 119.906 119.600 0.015 0.000 2.200 356 M HA -0.055 4.431 4.480 0.009 0.000 0.265 356 M C 2.166 178.459 176.300 -0.011 0.000 1.066 356 M CA 1.033 56.340 55.300 0.011 0.000 1.127 356 M CB -0.135 32.467 32.600 0.003 0.000 1.379 356 M HN -0.008 nan 8.290 nan 0.000 0.420 357 E N -0.102 120.070 120.200 -0.047 0.000 2.274 357 E HA -0.101 4.254 4.350 0.009 0.000 0.194 357 E C 1.770 178.356 176.600 -0.023 0.000 0.996 357 E CA 0.889 57.261 56.400 -0.047 0.000 0.840 357 E CB 0.279 29.927 29.700 -0.086 0.000 0.772 357 E HN 0.354 nan 8.360 nan 0.000 0.491 358 S N 0.707 116.398 115.700 -0.015 0.000 2.345 358 S HA -0.021 4.454 4.470 0.009 0.000 0.219 358 S C 1.328 175.940 174.600 0.020 0.000 1.031 358 S CA 0.950 59.151 58.200 0.001 0.000 0.984 358 S CB 0.001 63.223 63.200 0.037 0.000 0.874 358 S HN 0.285 nan 8.310 nan 0.000 0.451 359 N N 0.603 119.345 118.700 0.071 0.000 2.205 359 N HA 0.175 4.921 4.740 0.009 0.000 0.201 359 N C 0.493 176.029 175.510 0.043 0.000 1.128 359 N CA 0.028 53.155 53.050 0.129 0.000 0.867 359 N CB 0.376 39.053 38.487 0.316 0.000 0.996 359 N HN 0.294 nan 8.380 nan 0.000 0.503 360 G N 1.190 110.003 108.800 0.021 0.000 2.924 360 G HA2 0.082 4.048 3.960 0.009 0.000 0.273 360 G HA3 0.082 4.048 3.960 0.009 0.000 0.273 360 G C 0.177 175.091 174.900 0.022 0.000 0.734 360 G CA 0.098 45.193 45.100 -0.009 0.000 2.065 360 G HN -0.120 nan 8.290 nan 0.000 0.580 361 K N 0.332 120.748 120.400 0.026 0.000 2.443 361 K HA 0.318 4.643 4.320 0.009 0.000 0.251 361 K C -0.445 176.241 176.600 0.143 0.000 0.972 361 K CA -0.971 55.384 56.287 0.113 0.000 0.833 361 K CB 2.020 34.582 32.500 0.102 0.000 1.317 361 K HN 0.444 nan 8.250 nan 0.000 0.441 362 Y N -1.155 119.120 120.300 -0.042 0.000 2.666 362 Y HA 0.416 4.971 4.550 0.009 0.000 0.260 362 Y C -0.194 175.678 175.900 -0.048 0.000 1.089 362 Y CA -0.575 57.475 58.100 -0.083 0.000 1.246 362 Y CB 0.857 39.264 38.460 -0.089 0.000 1.353 362 Y HN 0.148 nan 8.280 nan 0.000 0.558 363 I N 3.406 123.787 120.570 -0.316 0.000 2.378 363 I HA 0.258 4.434 4.170 0.009 0.000 0.291 363 I C 0.591 176.681 176.117 -0.045 0.000 0.992 363 I CA -0.655 60.470 61.300 -0.293 0.000 1.154 363 I CB 1.475 39.279 38.000 -0.328 0.000 1.315 363 I HN 0.309 nan 8.210 nan 0.000 0.448 364 T N 2.091 116.631 114.554 -0.023 0.000 2.788 364 T HA 0.230 4.585 4.350 0.009 0.000 0.280 364 T C 1.171 175.922 174.700 0.086 0.000 0.984 364 T CA -0.498 61.642 62.100 0.067 0.000 0.972 364 T CB 1.434 70.330 68.868 0.046 0.000 1.039 364 T HN 0.636 nan 8.240 nan 0.000 0.530 365 K N 0.199 120.632 120.400 0.056 0.000 2.152 365 K HA -0.137 4.189 4.320 0.009 0.000 0.206 365 K C 2.336 178.849 176.600 -0.145 0.000 1.048 365 K CA 1.680 57.860 56.287 -0.179 0.000 0.933 365 K CB -0.499 31.798 32.500 -0.340 0.000 0.721 365 K HN 0.715 nan 8.250 nan 0.000 0.447 366 S N -1.516 114.141 115.700 -0.072 0.000 2.522 366 S HA 0.095 4.570 4.470 0.009 0.000 0.227 366 S C 1.410 175.986 174.600 -0.041 0.000 0.986 366 S CA 0.603 58.769 58.200 -0.057 0.000 0.929 366 S CB 0.202 63.380 63.200 -0.037 0.000 0.769 366 S HN 0.554 nan 8.310 nan 0.000 0.529 367 G N 0.568 109.347 108.800 -0.034 0.000 2.194 367 G HA2 -0.085 3.880 3.960 0.009 0.000 0.236 367 G HA3 -0.085 3.880 3.960 0.009 0.000 0.236 367 G C 0.247 175.103 174.900 -0.074 0.000 0.987 367 G CA -0.093 44.979 45.100 -0.047 0.000 0.635 367 G HN 1.276 nan 8.290 nan 0.000 0.520 368 A N 0.486 123.269 122.820 -0.061 0.000 2.371 368 A HA 0.673 4.998 4.320 0.009 0.000 0.257 368 A C 0.838 178.357 177.584 -0.108 0.000 1.089 368 A CA 0.112 52.110 52.037 -0.065 0.000 0.794 368 A CB 0.353 19.333 19.000 -0.033 0.000 1.029 368 A HN 0.553 nan 8.150 nan 0.000 0.488 369 R N 1.551 121.983 120.500 -0.114 0.000 2.442 369 R HA 0.291 4.636 4.340 0.009 0.000 0.291 369 R C 0.156 176.391 176.300 -0.109 0.000 1.069 369 R CA -0.065 55.951 56.100 -0.141 0.000 1.022 369 R CB 0.300 30.567 30.300 -0.055 0.000 0.976 369 R HN 0.758 nan 8.270 nan 0.000 0.443 370 V N 1.664 121.481 119.914 -0.162 0.000 2.788 370 V HA 0.004 4.129 4.120 0.009 0.000 0.307 370 V C 0.328 176.276 176.094 -0.244 0.000 1.069 370 V CA -0.096 62.012 62.300 -0.319 0.000 1.173 370 V CB 0.927 32.407 31.823 -0.571 0.000 0.925 370 V HN 0.898 nan 8.190 nan 0.000 0.492 371 D N 1.680 121.948 120.400 -0.221 0.000 2.772 371 D HA 0.261 4.907 4.640 0.009 0.000 0.272 371 D C -0.047 176.258 176.300 0.009 0.000 1.314 371 D CA 0.001 53.965 54.000 -0.061 0.000 0.835 371 D CB -0.531 40.288 40.800 0.031 0.000 1.080 371 D HN 1.050 nan 8.370 nan 0.000 0.482 372 H N -3.772 115.280 119.070 -0.030 0.000 2.960 372 H HA 0.513 5.075 4.556 0.009 0.000 0.323 372 H C -0.665 174.591 175.328 -0.120 0.000 1.326 372 H CA -1.079 54.943 56.048 -0.043 0.000 1.124 372 H CB 0.409 30.136 29.762 -0.059 0.000 1.853 372 H HN -0.289 nan 8.280 nan 0.000 0.536 373 Q N 0.728 120.558 119.800 0.049 0.000 2.373 373 Q HA 0.297 4.642 4.340 0.009 0.000 0.255 373 Q C 0.268 175.997 176.000 -0.451 0.000 0.980 373 Q CA 0.631 56.355 55.803 -0.130 0.000 0.882 373 Q CB 1.600 30.317 28.738 -0.036 0.000 1.249 373 Q HN 0.978 nan 8.270 nan 0.000 0.438 374 T N -2.483 111.651 114.554 -0.700 0.000 2.628 374 T HA 0.550 4.906 4.350 0.009 0.000 0.223 374 T C 0.577 174.586 174.700 -1.153 0.000 0.959 374 T CA -0.254 60.938 62.100 -1.513 0.000 1.113 374 T CB -0.361 67.969 68.868 -0.897 0.000 2.140 374 T HN 0.576 nan 8.240 nan 0.000 0.516 375 G N 3.055 111.422 108.800 -0.722 0.000 2.391 375 G HA2 0.464 4.429 3.960 0.009 0.000 0.234 375 G HA3 0.464 4.429 3.960 0.009 0.000 0.234 375 G C -2.279 172.605 174.900 -0.028 0.000 1.284 375 G CA -0.682 44.340 45.100 -0.130 0.000 0.873 375 G HN 0.679 nan 8.290 nan 0.000 0.549 376 P HA 0.352 nan 4.420 nan 0.000 0.281 376 P C -0.162 177.216 177.300 0.130 0.000 1.264 376 P CA -0.723 62.460 63.100 0.138 0.000 0.824 376 P CB 1.398 33.236 31.700 0.229 0.000 1.092 377 I N 0.661 121.312 120.570 0.134 0.000 2.452 377 I HA 0.102 4.278 4.170 0.009 0.000 0.287 377 I C 0.345 176.626 176.117 0.274 0.000 1.079 377 I CA -0.314 61.071 61.300 0.142 0.000 1.387 377 I CB 0.621 38.666 38.000 0.074 0.000 1.404 377 I HN -0.027 nan 8.210 nan 0.000 0.522 378 V N 7.460 127.519 119.914 0.241 0.000 2.472 378 V HA 0.514 4.639 4.120 0.009 0.000 0.290 378 V C -0.383 175.895 176.094 0.306 0.000 1.037 378 V CA -0.298 62.157 62.300 0.259 0.000 0.908 378 V CB 1.356 33.285 31.823 0.176 0.000 0.985 378 V HN 0.829 nan 8.190 nan 0.000 0.454 379 W N 2.706 123.999 121.300 -0.011 0.000 3.005 379 W HA 0.830 5.492 4.660 0.003 0.000 0.343 379 W C -0.355 176.122 176.519 -0.069 0.000 1.243 379 W CA -0.624 56.683 57.345 -0.064 0.000 1.186 379 W CB 1.246 30.629 29.460 -0.129 0.000 1.453 379 W HN 1.038 nan 8.180 nan 0.000 0.575 380 G N 0.768 109.557 108.800 -0.019 0.000 2.339 380 G HA2 0.367 4.332 3.960 0.009 0.000 0.302 380 G HA3 0.367 4.332 3.960 0.009 0.000 0.302 380 G C -2.030 172.948 174.900 0.130 0.000 1.425 380 G CA -0.875 44.127 45.100 -0.163 0.000 0.899 380 G HN 0.504 nan 8.290 nan 0.000 0.619 381 E N 0.005 120.375 120.200 0.283 0.000 2.369 381 E HA 0.573 4.929 4.350 0.009 0.000 0.270 381 E C -2.551 174.141 176.600 0.153 0.000 0.909 381 E CA -1.501 55.059 56.400 0.267 0.000 0.775 381 E CB 2.800 32.728 29.700 0.381 0.000 1.270 381 E HN 0.359 nan 8.360 nan 0.000 0.445 382 P HA 0.083 nan 4.420 nan 0.000 0.269 382 P C 0.060 177.220 177.300 -0.232 0.000 1.209 382 P CA -0.092 62.991 63.100 -0.028 0.000 0.776 382 P CB 0.444 32.156 31.700 0.019 0.000 0.876 383 G N 0.595 109.035 108.800 -0.600 0.000 2.476 383 G HA2 0.333 4.299 3.960 0.009 0.000 0.269 383 G HA3 0.333 4.299 3.960 0.009 0.000 0.269 383 G C 1.025 175.501 174.900 -0.706 0.000 1.195 383 G CA -0.306 44.072 45.100 -1.204 0.000 0.843 383 G HN 0.536 nan 8.290 nan 0.000 0.545 384 T N -0.911 113.407 114.554 -0.393 0.000 3.148 384 T HA -0.043 4.312 4.350 0.009 0.000 0.253 384 T C 1.673 176.223 174.700 -0.249 0.000 1.134 384 T CA 0.512 62.425 62.100 -0.313 0.000 1.051 384 T CB -0.194 68.668 68.868 -0.010 0.000 0.959 384 T HN 0.414 nan 8.240 nan 0.000 0.525 385 N N 2.172 120.740 118.700 -0.220 0.000 2.061 385 N HA -0.024 4.722 4.740 0.009 0.000 0.193 385 N C 2.171 177.525 175.510 -0.259 0.000 1.030 385 N CA 1.633 54.596 53.050 -0.146 0.000 0.856 385 N CB -0.836 37.592 38.487 -0.098 0.000 1.023 385 N HN 0.565 nan 8.380 nan 0.000 0.424 386 G N 0.506 109.043 108.800 -0.438 0.000 2.450 386 G HA2 -0.300 3.666 3.960 0.009 0.000 0.220 386 G HA3 -0.300 3.666 3.960 0.009 0.000 0.220 386 G C 1.313 175.442 174.900 -1.286 0.000 1.130 386 G CA 0.640 45.202 45.100 -0.897 0.000 0.760 386 G HN 0.375 nan 8.290 nan 0.000 0.557 387 Q N -0.455 118.519 119.800 -1.376 0.000 2.181 387 Q HA -0.110 4.235 4.340 0.009 0.000 0.205 387 Q C 1.683 177.251 176.000 -0.720 0.000 0.980 387 Q CA 1.182 56.220 55.803 -1.275 0.000 0.862 387 Q CB -0.135 28.090 28.738 -0.856 0.000 0.905 387 Q HN 0.641 nan 8.270 nan 0.000 0.429 388 H N -1.937 116.911 119.070 -0.370 0.000 2.517 388 H HA 0.357 4.917 4.556 0.006 0.000 0.282 388 H C 0.821 176.066 175.328 -0.138 0.000 1.023 388 H CA 0.514 56.450 56.048 -0.186 0.000 1.169 388 H CB 0.718 30.396 29.762 -0.140 0.000 1.454 388 H HN 0.264 nan 8.280 nan 0.000 0.556 389 A N 0.602 123.337 122.820 -0.142 0.000 2.008 389 A HA 0.133 4.459 4.320 0.009 0.000 0.201 389 A C 1.104 178.748 177.584 0.101 0.000 1.794 389 A CA 0.071 52.099 52.037 -0.015 0.000 0.952 389 A CB -0.166 18.851 19.000 0.029 0.000 1.147 389 A HN 0.226 nan 8.150 nan 0.000 0.589 390 F N -3.745 116.346 119.950 0.236 0.000 2.798 390 F HA 0.467 5.008 4.527 0.023 0.000 0.328 390 F C 1.136 177.182 175.800 0.409 0.000 1.098 390 F CA -0.743 57.437 58.000 0.299 0.000 1.172 390 F CB -0.087 39.121 39.000 0.347 0.000 1.072 390 F HN 0.075 nan 8.300 nan 0.000 0.555 391 Y N 1.777 122.089 120.300 0.020 0.000 2.403 391 Y HA -0.133 4.422 4.550 0.009 0.000 0.291 391 Y C 2.660 178.744 175.900 0.308 0.000 1.143 391 Y CA 1.142 59.364 58.100 0.204 0.000 1.257 391 Y CB -0.971 37.592 38.460 0.172 0.000 0.984 391 Y HN 0.304 nan 8.280 nan 0.000 0.550 392 Q N 0.808 120.828 119.800 0.367 0.000 2.096 392 Q HA -0.242 4.103 4.340 0.009 0.000 0.208 392 Q C 2.230 178.378 176.000 0.246 0.000 0.993 392 Q CA 2.178 58.141 55.803 0.266 0.000 0.862 392 Q CB -0.875 27.962 28.738 0.166 0.000 0.915 392 Q HN 0.609 nan 8.270 nan 0.000 0.416 393 L N -0.725 120.647 121.223 0.249 0.000 2.109 393 L HA -0.040 4.306 4.340 0.009 0.000 0.207 393 L C 2.203 179.179 176.870 0.176 0.000 1.086 393 L CA 1.038 55.990 54.840 0.187 0.000 0.760 393 L CB -0.183 41.983 42.059 0.179 0.000 0.910 393 L HN 0.363 nan 8.230 nan 0.000 0.437 394 I N -0.870 119.829 120.570 0.214 0.000 2.208 394 I HA -0.327 3.849 4.170 0.009 0.000 0.245 394 I C 2.372 178.490 176.117 0.003 0.000 1.097 394 I CA 1.183 62.528 61.300 0.075 0.000 1.363 394 I CB -0.759 37.211 38.000 -0.050 0.000 1.051 394 I HN 0.382 nan 8.210 nan 0.000 0.413 395 H N 0.457 119.618 119.070 0.151 0.000 2.403 395 H HA 0.038 4.615 4.556 0.035 0.000 0.298 395 H C 1.231 176.597 175.328 0.064 0.000 1.059 395 H CA 1.099 57.251 56.048 0.173 0.000 1.363 395 H CB 0.315 30.282 29.762 0.341 0.000 1.410 395 H HN 0.489 nan 8.280 nan 0.000 0.528 396 Q N -0.119 119.757 119.800 0.126 0.000 2.057 396 Q HA 0.211 4.557 4.340 0.009 0.000 0.216 396 Q C 0.730 176.736 176.000 0.010 0.000 0.788 396 Q CA -0.268 55.529 55.803 -0.010 0.000 1.053 396 Q CB 1.979 30.636 28.738 -0.135 0.000 1.210 396 Q HN 0.212 nan 8.270 nan 0.000 0.455 397 G N 0.484 109.311 108.800 0.045 0.000 2.574 397 G HA2 0.201 4.167 3.960 0.009 0.000 0.248 397 G HA3 0.201 4.167 3.960 0.009 0.000 0.248 397 G C 0.626 175.541 174.900 0.024 0.000 1.422 397 G CA 0.184 45.305 45.100 0.036 0.000 1.051 397 G HN 0.159 nan 8.290 nan 0.000 0.560 398 T N -2.573 111.994 114.554 0.022 0.000 3.182 398 T HA 0.418 4.773 4.350 0.009 0.000 0.277 398 T C 0.174 174.889 174.700 0.025 0.000 1.013 398 T CA -0.280 61.832 62.100 0.019 0.000 0.900 398 T CB 0.240 69.116 68.868 0.013 0.000 1.098 398 T HN 0.171 nan 8.240 nan 0.000 0.543 399 K N 1.593 122.010 120.400 0.029 0.000 2.221 399 K HA 0.582 4.907 4.320 0.009 0.000 0.258 399 K C -0.735 175.884 176.600 0.033 0.000 0.944 399 K CA -0.629 55.678 56.287 0.033 0.000 0.823 399 K CB 1.965 34.484 32.500 0.032 0.000 1.113 399 K HN 0.239 nan 8.250 nan 0.000 0.431 400 M N 4.881 124.498 119.600 0.029 0.000 2.108 400 M HA 0.389 4.875 4.480 0.009 0.000 0.354 400 M C -1.237 175.058 176.300 -0.009 0.000 1.229 400 M CA -0.199 55.095 55.300 -0.010 0.000 1.081 400 M CB 0.266 32.853 32.600 -0.023 0.000 1.606 400 M HN 0.561 nan 8.290 nan 0.000 0.467 401 I N 8.030 128.578 120.570 -0.036 0.000 2.493 401 I HA 0.360 4.535 4.170 0.009 0.000 0.279 401 I C -2.265 173.786 176.117 -0.111 0.000 1.045 401 I CA -1.951 59.352 61.300 0.005 0.000 1.106 401 I CB 1.545 39.614 38.000 0.115 0.000 1.216 401 I HN 0.483 nan 8.210 nan 0.000 0.459 402 P HA 0.106 nan 4.420 nan 0.000 0.267 402 P C -0.920 176.259 177.300 -0.202 0.000 1.205 402 P CA -0.119 62.857 63.100 -0.208 0.000 0.765 402 P CB 0.466 32.109 31.700 -0.095 0.000 0.828 403 C N 3.052 122.266 119.300 -0.144 0.000 2.441 403 C HA 0.378 4.844 4.460 0.009 0.000 0.318 403 C C -0.444 174.559 174.990 0.022 0.000 1.222 403 C CA -0.429 58.479 59.018 -0.184 0.000 1.474 403 C CB 1.353 29.071 27.740 -0.036 0.000 2.125 403 C HN 0.506 nan 8.230 nan 0.000 0.479 404 D N 1.931 122.305 120.400 -0.045 0.000 2.280 404 D HA 0.462 5.108 4.640 0.009 0.000 0.236 404 D C -0.716 175.713 176.300 0.215 0.000 1.082 404 D CA 0.026 54.160 54.000 0.224 0.000 0.834 404 D CB 0.751 41.764 40.800 0.356 0.000 1.100 404 D HN 0.259 nan 8.370 nan 0.000 0.486 405 F N 1.992 122.028 119.950 0.143 0.000 2.415 405 F HA 0.412 4.940 4.527 0.002 0.000 0.348 405 F C -0.031 176.060 175.800 0.485 0.000 1.119 405 F CA -0.684 57.443 58.000 0.211 0.000 1.069 405 F CB 0.848 39.718 39.000 -0.217 0.000 1.124 405 F HN 0.044 nan 8.300 nan 0.000 0.472 406 L N 5.206 126.826 121.223 0.660 0.000 2.362 406 L HA 0.706 5.051 4.340 0.009 0.000 0.271 406 L C -0.806 176.222 176.870 0.263 0.000 1.002 406 L CA -0.449 54.706 54.840 0.524 0.000 0.818 406 L CB 2.301 44.622 42.059 0.437 0.000 1.298 406 L HN 0.559 nan 8.230 nan 0.000 0.420 407 I N 2.808 123.189 120.570 -0.315 0.000 2.787 407 I HA 0.479 4.654 4.170 0.009 0.000 0.294 407 I C -2.736 172.628 176.117 -1.255 0.000 1.365 407 I CA -1.703 59.210 61.300 -0.646 0.000 1.029 407 I CB 3.499 40.907 38.000 -0.987 0.000 1.313 407 I HN 0.398 nan 8.210 nan 0.000 0.431 408 P HA 0.164 nan 4.420 nan 0.000 0.284 408 P C 0.425 177.620 177.300 -0.176 0.000 1.253 408 P CA -0.181 62.604 63.100 -0.525 0.000 0.800 408 P CB 1.996 33.696 31.700 -0.000 0.000 0.961 409 V N 2.509 122.336 119.914 -0.145 0.000 2.358 409 V HA -0.167 3.958 4.120 0.009 0.000 0.246 409 V C 1.289 177.459 176.094 0.126 0.000 1.047 409 V CA 1.796 64.087 62.300 -0.014 0.000 1.035 409 V CB -0.854 30.946 31.823 -0.040 0.000 0.658 409 V HN 0.589 nan 8.190 nan 0.000 0.452 410 Q N -0.091 119.723 119.800 0.024 0.000 2.271 410 Q HA 0.383 4.728 4.340 0.009 0.000 0.258 410 Q C -0.117 175.755 176.000 -0.213 0.000 0.936 410 Q CA -0.107 55.659 55.803 -0.061 0.000 0.909 410 Q CB 1.830 30.557 28.738 -0.018 0.000 1.253 410 Q HN 0.331 nan 8.270 nan 0.000 0.440 411 T N 1.011 115.287 114.554 -0.463 0.000 2.909 411 T HA 0.056 4.412 4.350 0.009 0.000 0.286 411 T C 1.024 175.594 174.700 -0.216 0.000 1.002 411 T CA -0.451 61.366 62.100 -0.472 0.000 1.074 411 T CB 0.881 69.302 68.868 -0.745 0.000 0.984 411 T HN 0.503 nan 8.240 nan 0.000 0.495 412 Q N 1.720 121.435 119.800 -0.142 0.000 2.364 412 Q HA -0.018 4.328 4.340 0.009 0.000 0.207 412 Q C 0.017 175.673 176.000 -0.572 0.000 0.970 412 Q CA 1.170 56.796 55.803 -0.294 0.000 0.888 412 Q CB 0.046 28.660 28.738 -0.208 0.000 0.951 412 Q HN 0.657 nan 8.270 nan 0.000 0.469 413 H N 0.285 119.317 119.070 -0.063 0.000 2.488 413 H HA 0.197 4.758 4.556 0.009 0.000 0.237 413 H C -2.091 173.185 175.328 -0.087 0.000 1.395 413 H CA -1.692 54.313 56.048 -0.072 0.000 1.491 413 H CB 1.069 30.783 29.762 -0.079 0.000 1.567 413 H HN 0.025 nan 8.280 nan 0.000 0.508 414 P HA 0.052 nan 4.420 nan 0.000 0.228 414 P C 0.828 178.140 177.300 0.020 0.000 1.748 414 P CA -0.176 62.922 63.100 -0.003 0.000 0.909 414 P CB -0.900 30.786 31.700 -0.023 0.000 1.882 415 I N -3.211 117.366 120.570 0.011 0.000 2.993 415 I HA 0.152 4.328 4.170 0.009 0.000 0.286 415 I C 0.754 176.899 176.117 0.046 0.000 1.215 415 I CA -0.589 60.705 61.300 -0.009 0.000 1.393 415 I CB -0.050 37.885 38.000 -0.109 0.000 1.371 415 I HN -0.027 nan 8.210 nan 0.000 0.602 416 R N 2.170 122.699 120.500 0.048 0.000 3.322 416 R HA -0.225 4.121 4.340 0.009 0.000 0.253 416 R C 0.055 176.397 176.300 0.070 0.000 0.987 416 R CA 1.008 57.154 56.100 0.077 0.000 0.666 416 R CB -1.975 28.412 30.300 0.145 0.000 1.072 416 R HN 0.866 nan 8.270 nan 0.000 0.447 417 K N -1.243 119.185 120.400 0.047 0.000 3.035 417 K HA -0.271 4.055 4.320 0.009 0.000 0.262 417 K C 0.882 177.513 176.600 0.052 0.000 1.024 417 K CA 1.145 57.455 56.287 0.039 0.000 0.748 417 K CB -1.562 30.956 32.500 0.029 0.000 1.247 417 K HN 0.917 nan 8.250 nan 0.000 0.482 418 G N -0.617 108.226 108.800 0.073 0.000 2.159 418 G HA2 -0.349 3.616 3.960 0.009 0.000 0.256 418 G HA3 -0.349 3.616 3.960 0.009 0.000 0.256 418 G C 0.639 175.615 174.900 0.126 0.000 0.977 418 G CA 0.328 45.488 45.100 0.100 0.000 0.652 418 G HN 0.301 nan 8.290 nan 0.000 0.531 419 L N 0.395 121.692 121.223 0.124 0.000 2.017 419 L HA 0.039 4.385 4.340 0.009 0.000 0.208 419 L C 2.502 179.428 176.870 0.095 0.000 1.073 419 L CA 2.956 57.850 54.840 0.089 0.000 0.745 419 L CB -0.666 41.431 42.059 0.064 0.000 0.894 419 L HN 0.475 nan 8.230 nan 0.000 0.432 420 H N -1.897 117.204 119.070 0.050 0.000 2.352 420 H HA -0.216 4.348 4.556 0.013 0.000 0.299 420 H C 2.123 177.508 175.328 0.095 0.000 1.097 420 H CA 1.984 58.066 56.048 0.058 0.000 1.311 420 H CB -0.060 29.732 29.762 0.051 0.000 1.377 420 H HN 0.524 nan 8.280 nan 0.000 0.504 421 H N 1.021 120.173 119.070 0.137 0.000 2.428 421 H HA -0.040 4.523 4.556 0.011 0.000 0.296 421 H C 2.398 177.752 175.328 0.042 0.000 1.062 421 H CA 1.405 57.498 56.048 0.075 0.000 1.350 421 H CB 0.161 29.953 29.762 0.050 0.000 1.403 421 H HN 0.189 nan 8.280 nan 0.000 0.533 422 K N 0.215 120.637 120.400 0.036 0.000 2.032 422 K HA -0.126 4.199 4.320 0.009 0.000 0.209 422 K C 1.971 178.542 176.600 -0.049 0.000 1.048 422 K CA 1.906 58.176 56.287 -0.028 0.000 0.927 422 K CB -0.180 32.322 32.500 0.004 0.000 0.712 422 K HN 0.317 nan 8.250 nan 0.000 0.441 423 I N 0.894 121.449 120.570 -0.024 0.000 2.252 423 I HA -0.258 3.918 4.170 0.009 0.000 0.245 423 I C 2.366 178.486 176.117 0.006 0.000 1.102 423 I CA 0.546 61.834 61.300 -0.020 0.000 1.385 423 I CB -0.237 37.738 38.000 -0.042 0.000 1.064 423 I HN 0.216 nan 8.210 nan 0.000 0.414 424 L N 0.788 122.015 121.223 0.007 0.000 2.012 424 L HA -0.215 4.131 4.340 0.009 0.000 0.210 424 L C 2.357 179.243 176.870 0.027 0.000 1.073 424 L CA 1.887 56.766 54.840 0.066 0.000 0.748 424 L CB -0.461 41.632 42.059 0.055 0.000 0.891 424 L HN 0.117 nan 8.230 nan 0.000 0.431 425 L N -0.768 120.350 121.223 -0.176 0.000 2.012 425 L HA -0.229 4.117 4.340 0.009 0.000 0.210 425 L C 2.672 179.533 176.870 -0.015 0.000 1.073 425 L CA 1.384 56.124 54.840 -0.167 0.000 0.748 425 L CB -0.904 40.997 42.059 -0.264 0.000 0.891 425 L HN 0.391 nan 8.230 nan 0.000 0.431 426 A N -0.201 122.604 122.820 -0.025 0.000 1.933 426 A HA -0.219 4.107 4.320 0.009 0.000 0.218 426 A C 2.108 179.697 177.584 0.008 0.000 1.175 426 A CA 1.875 53.903 52.037 -0.015 0.000 0.628 426 A CB -0.614 18.371 19.000 -0.026 0.000 0.814 426 A HN 0.485 nan 8.150 nan 0.000 0.444 427 N N -1.196 117.542 118.700 0.063 0.000 2.142 427 N HA -0.144 4.602 4.740 0.009 0.000 0.186 427 N C 1.615 177.159 175.510 0.056 0.000 1.023 427 N CA 1.585 54.705 53.050 0.117 0.000 0.852 427 N CB -0.411 38.226 38.487 0.250 0.000 0.998 427 N HN 0.555 nan 8.380 nan 0.000 0.424 428 F N 2.257 122.063 119.950 -0.240 0.000 2.091 428 F HA -0.172 4.360 4.527 0.008 0.000 0.299 428 F C 2.153 177.729 175.800 -0.374 0.000 1.103 428 F CA 1.334 58.977 58.000 -0.596 0.000 1.228 428 F CB -0.376 38.319 39.000 -0.508 0.000 0.984 428 F HN -0.073 nan 8.300 nan 0.000 0.477 429 L N -0.143 121.011 121.223 -0.115 0.000 2.044 429 L HA -0.123 4.223 4.340 0.009 0.000 0.205 429 L C 2.838 179.539 176.870 -0.282 0.000 1.075 429 L CA 1.115 55.828 54.840 -0.211 0.000 0.747 429 L CB -1.203 40.824 42.059 -0.053 0.000 0.903 429 L HN 0.238 nan 8.230 nan 0.000 0.435 430 A N -0.824 121.888 122.820 -0.181 0.000 1.933 430 A HA -0.202 4.123 4.320 0.009 0.000 0.218 430 A C 2.274 179.756 177.584 -0.171 0.000 1.175 430 A CA 1.254 53.198 52.037 -0.156 0.000 0.628 430 A CB -0.331 18.614 19.000 -0.092 0.000 0.814 430 A HN 0.393 nan 8.150 nan 0.000 0.444 431 Q N -0.380 119.313 119.800 -0.178 0.000 2.079 431 Q HA -0.134 4.211 4.340 0.009 0.000 0.200 431 Q C 2.432 178.222 176.000 -0.350 0.000 0.974 431 Q CA 2.209 57.957 55.803 -0.093 0.000 0.840 431 Q CB -0.947 27.911 28.738 0.200 0.000 0.898 431 Q HN 0.882 nan 8.270 nan 0.000 0.430 432 T N -1.557 112.571 114.554 -0.709 0.000 2.821 432 T HA -0.125 4.231 4.350 0.009 0.000 0.267 432 T C 1.725 176.192 174.700 -0.387 0.000 1.046 432 T CA 1.305 62.989 62.100 -0.693 0.000 1.139 432 T CB -0.088 68.274 68.868 -0.843 0.000 0.871 432 T HN 0.329 nan 8.240 nan 0.000 0.454 433 E N 1.536 121.534 120.200 -0.337 0.000 2.051 433 E HA -0.102 4.253 4.350 0.009 0.000 0.192 433 E C 2.482 178.969 176.600 -0.189 0.000 0.991 433 E CA 1.059 57.301 56.400 -0.263 0.000 0.799 433 E CB -0.463 29.092 29.700 -0.241 0.000 0.748 433 E HN 0.632 nan 8.360 nan 0.000 0.449 434 A N 1.147 123.880 122.820 -0.145 0.000 1.877 434 A HA -0.168 4.158 4.320 0.009 0.000 0.216 434 A C 2.236 179.841 177.584 0.035 0.000 1.186 434 A CA 1.259 53.250 52.037 -0.076 0.000 0.620 434 A CB -0.756 18.220 19.000 -0.040 0.000 0.822 434 A HN 0.320 nan 8.150 nan 0.000 0.443 435 L N -1.323 119.916 121.223 0.026 0.000 2.042 435 L HA -0.224 4.121 4.340 0.009 0.000 0.210 435 L C 2.840 179.693 176.870 -0.030 0.000 1.076 435 L CA 1.949 56.773 54.840 -0.026 0.000 0.749 435 L CB -0.389 41.562 42.059 -0.180 0.000 0.893 435 L HN 0.648 nan 8.230 nan 0.000 0.432 436 M N -0.023 119.527 119.600 -0.084 0.000 2.077 436 M HA -0.235 4.251 4.480 0.009 0.000 0.261 436 M C 2.363 178.642 176.300 -0.035 0.000 1.070 436 M CA 1.917 57.178 55.300 -0.066 0.000 1.125 436 M CB -0.077 32.439 32.600 -0.140 0.000 1.339 436 M HN 0.039 nan 8.290 nan 0.000 0.409 437 K N -0.194 120.168 120.400 -0.064 0.000 2.137 437 K HA 0.145 4.471 4.320 0.009 0.000 0.202 437 K C 1.002 177.599 176.600 -0.005 0.000 1.052 437 K CA 1.008 57.263 56.287 -0.053 0.000 0.961 437 K CB -0.190 32.249 32.500 -0.102 0.000 0.741 437 K HN 0.593 nan 8.250 nan 0.000 0.452 438 G N 1.355 110.165 108.800 0.016 0.000 2.641 438 G HA2 -0.339 3.627 3.960 0.009 0.000 0.254 438 G HA3 -0.339 3.627 3.960 0.009 0.000 0.254 438 G C -0.960 173.947 174.900 0.012 0.000 1.315 438 G CA 0.282 45.434 45.100 0.088 0.000 0.907 438 G HN 0.416 nan 8.290 nan 0.000 0.572 439 K N -0.428 120.042 120.400 0.116 0.000 2.601 439 K HA 0.564 4.889 4.320 0.009 0.000 0.249 439 K C 0.040 176.706 176.600 0.111 0.000 0.966 439 K CA -0.848 55.483 56.287 0.073 0.000 0.827 439 K CB 0.831 33.368 32.500 0.062 0.000 1.178 439 K HN 0.557 nan 8.250 nan 0.000 0.437 440 L N 5.498 126.757 121.223 0.059 0.000 2.452 440 L HA 0.220 4.566 4.340 0.009 0.000 0.267 440 L C -1.513 175.387 176.870 0.051 0.000 1.188 440 L CA -1.818 53.052 54.840 0.051 0.000 0.821 440 L CB 0.476 42.553 42.059 0.030 0.000 1.102 440 L HN 0.559 nan 8.230 nan 0.000 0.470 441 P HA -0.229 nan 4.420 nan 0.000 0.217 441 P C 1.135 178.452 177.300 0.029 0.000 1.151 441 P CA 1.291 64.412 63.100 0.034 0.000 0.849 441 P CB 0.014 31.727 31.700 0.023 0.000 0.787 442 E N 0.380 120.593 120.200 0.023 0.000 2.150 442 E HA -0.202 4.153 4.350 0.009 0.000 0.193 442 E C 1.647 178.256 176.600 0.015 0.000 0.985 442 E CA 1.305 57.715 56.400 0.016 0.000 0.814 442 E CB -0.915 28.792 29.700 0.012 0.000 0.752 442 E HN 0.391 nan 8.360 nan 0.000 0.466 443 E N 1.291 121.501 120.200 0.017 0.000 2.046 443 E HA -0.024 4.331 4.350 0.009 0.000 0.190 443 E C 2.214 178.826 176.600 0.020 0.000 0.982 443 E CA 0.987 57.394 56.400 0.011 0.000 0.800 443 E CB -0.156 29.547 29.700 0.004 0.000 0.756 443 E HN 0.364 nan 8.360 nan 0.000 0.449 444 A N 1.719 124.563 122.820 0.039 0.000 1.933 444 A HA -0.211 4.114 4.320 0.009 0.000 0.218 444 A C 2.114 179.721 177.584 0.038 0.000 1.175 444 A CA 1.484 53.552 52.037 0.052 0.000 0.628 444 A CB -0.477 18.571 19.000 0.080 0.000 0.814 444 A HN 0.074 nan 8.150 nan 0.000 0.444 445 R N -0.033 120.485 120.500 0.030 0.000 2.091 445 R HA -0.168 4.177 4.340 0.009 0.000 0.238 445 R C 2.019 178.329 176.300 0.017 0.000 1.136 445 R CA 1.949 58.062 56.100 0.023 0.000 0.959 445 R CB -0.242 30.069 30.300 0.019 0.000 0.856 445 R HN 0.516 nan 8.270 nan 0.000 0.437 446 K N 0.176 120.584 120.400 0.013 0.000 2.147 446 K HA -0.149 4.176 4.320 0.009 0.000 0.205 446 K C 2.002 178.607 176.600 0.007 0.000 1.049 446 K CA 1.823 58.115 56.287 0.008 0.000 0.936 446 K CB -0.001 32.501 32.500 0.003 0.000 0.722 446 K HN 0.356 nan 8.250 nan 0.000 0.446 447 E N 0.658 120.865 120.200 0.011 0.000 2.072 447 E HA -0.150 4.206 4.350 0.009 0.000 0.191 447 E C 1.984 178.592 176.600 0.014 0.000 0.985 447 E CA 0.923 57.329 56.400 0.011 0.000 0.801 447 E CB -0.058 29.651 29.700 0.015 0.000 0.750 447 E HN 0.223 nan 8.360 nan 0.000 0.452 448 L N 0.908 122.143 121.223 0.019 0.000 2.093 448 L HA -0.194 4.151 4.340 0.009 0.000 0.208 448 L C 2.629 179.507 176.870 0.012 0.000 1.085 448 L CA 0.797 55.648 54.840 0.018 0.000 0.755 448 L CB -0.326 41.747 42.059 0.024 0.000 0.904 448 L HN 0.095 nan 8.230 nan 0.000 0.435 449 Q N -0.002 119.805 119.800 0.011 0.000 2.084 449 Q HA -0.150 4.195 4.340 0.009 0.000 0.202 449 Q C 2.448 178.450 176.000 0.005 0.000 0.978 449 Q CA 1.789 57.596 55.803 0.007 0.000 0.844 449 Q CB -0.329 28.413 28.738 0.007 0.000 0.898 449 Q HN 0.541 nan 8.270 nan 0.000 0.426 450 A N 0.667 123.489 122.820 0.004 0.000 2.015 450 A HA 0.011 4.336 4.320 0.009 0.000 0.219 450 A C 2.135 179.720 177.584 0.001 0.000 1.163 450 A CA 1.454 53.492 52.037 0.001 0.000 0.646 450 A CB -0.369 18.630 19.000 -0.001 0.000 0.806 450 A HN 0.324 nan 8.150 nan 0.000 0.448 451 A N -1.617 121.205 122.820 0.003 0.000 2.206 451 A HA 0.387 4.712 4.320 0.009 0.000 0.211 451 A C 1.782 179.368 177.584 0.003 0.000 1.158 451 A CA 1.234 53.273 52.037 0.003 0.000 0.761 451 A CB -0.927 18.077 19.000 0.006 0.000 0.801 451 A HN 1.865 nan 8.150 nan 0.000 0.473 452 G N -0.588 108.214 108.800 0.003 0.000 2.137 452 G HA2 -0.221 3.744 3.960 0.009 0.000 0.237 452 G HA3 -0.221 3.744 3.960 0.009 0.000 0.237 452 G C -0.013 174.889 174.900 0.003 0.000 1.002 452 G CA 0.183 45.284 45.100 0.003 0.000 0.702 452 G HN 0.381 nan 8.290 nan 0.000 0.515 453 K N 1.515 121.918 120.400 0.005 0.000 2.412 453 K HA 0.352 4.678 4.320 0.009 0.000 0.281 453 K C 1.353 177.956 176.600 0.006 0.000 1.027 453 K CA 0.535 56.826 56.287 0.006 0.000 0.989 453 K CB 1.036 33.542 32.500 0.010 0.000 0.935 453 K HN 0.773 nan 8.250 nan 0.000 0.475 454 S N 2.776 118.479 115.700 0.005 0.000 2.569 454 S HA 0.040 4.515 4.470 0.009 0.000 0.274 454 S C -1.573 173.031 174.600 0.008 0.000 1.353 454 S CA -0.909 57.295 58.200 0.005 0.000 1.023 454 S CB 0.406 63.608 63.200 0.004 0.000 0.876 454 S HN 0.303 nan 8.310 nan 0.000 0.540 455 P HA -0.168 nan 4.420 nan 0.000 0.216 455 P C 1.422 178.728 177.300 0.010 0.000 1.157 455 P CA 1.501 64.606 63.100 0.009 0.000 0.880 455 P CB 0.002 31.706 31.700 0.007 0.000 0.791 456 E N -0.642 119.563 120.200 0.010 0.000 2.072 456 E HA -0.136 4.219 4.350 0.009 0.000 0.190 456 E C 1.691 178.300 176.600 0.014 0.000 0.982 456 E CA 1.049 57.455 56.400 0.011 0.000 0.803 456 E CB -1.147 28.558 29.700 0.009 0.000 0.755 456 E HN 0.310 nan 8.360 nan 0.000 0.453 457 D N 1.230 121.637 120.400 0.012 0.000 2.117 457 D HA -0.114 4.531 4.640 0.009 0.000 0.197 457 D C 2.166 178.477 176.300 0.020 0.000 0.987 457 D CA 0.433 54.440 54.000 0.012 0.000 0.829 457 D CB -0.353 40.451 40.800 0.006 0.000 0.961 457 D HN 0.083 nan 8.370 nan 0.000 0.460 458 L N 0.738 121.972 121.223 0.019 0.000 1.989 458 L HA -0.238 4.107 4.340 0.009 0.000 0.211 458 L C 2.218 179.106 176.870 0.031 0.000 1.071 458 L CA 1.712 56.566 54.840 0.023 0.000 0.749 458 L CB -0.074 41.996 42.059 0.018 0.000 0.890 458 L HN -0.121 nan 8.230 nan 0.000 0.431 459 E N -0.136 120.080 120.200 0.027 0.000 2.150 459 E HA -0.225 4.131 4.350 0.009 0.000 0.193 459 E C 2.118 178.743 176.600 0.041 0.000 0.985 459 E CA 1.329 57.746 56.400 0.028 0.000 0.814 459 E CB 0.072 29.784 29.700 0.020 0.000 0.752 459 E HN 0.390 nan 8.360 nan 0.000 0.466 460 K N -0.482 119.947 120.400 0.048 0.000 2.103 460 K HA -0.014 4.312 4.320 0.009 0.000 0.204 460 K C 1.955 178.637 176.600 0.136 0.000 1.052 460 K CA 0.992 57.323 56.287 0.073 0.000 0.945 460 K CB 0.003 32.532 32.500 0.049 0.000 0.722 460 K HN 0.161 nan 8.250 nan 0.000 0.443 461 L N 0.479 121.763 121.223 0.103 0.000 2.270 461 L HA -0.074 4.272 4.340 0.009 0.000 0.210 461 L C 2.157 179.120 176.870 0.155 0.000 1.104 461 L CA 0.024 54.943 54.840 0.132 0.000 0.804 461 L CB -0.252 41.840 42.059 0.056 0.000 0.937 461 L HN 0.144 nan 8.230 nan 0.000 0.450 462 L N 1.587 122.865 121.223 0.091 0.000 1.997 462 L HA -0.172 4.173 4.340 0.009 0.000 0.216 462 L C -0.339 176.553 176.870 0.037 0.000 1.074 462 L CA 2.401 57.277 54.840 0.059 0.000 0.763 462 L CB -1.499 40.582 42.059 0.036 0.000 0.890 462 L HN 0.124 nan 8.230 nan 0.000 0.434 463 P HA -0.185 nan 4.420 nan 0.000 0.218 463 P C 1.265 178.468 177.300 -0.162 0.000 1.149 463 P CA 1.662 64.698 63.100 -0.107 0.000 0.817 463 P CB -0.466 31.124 31.700 -0.184 0.000 0.785 464 H N 0.154 119.203 119.070 -0.036 0.000 2.456 464 H HA 0.025 4.585 4.556 0.006 0.000 0.296 464 H C 1.655 176.931 175.328 -0.088 0.000 1.079 464 H CA 1.012 57.023 56.048 -0.062 0.000 1.322 464 H CB 0.047 29.785 29.762 -0.039 0.000 1.388 464 H HN 0.207 nan 8.280 nan 0.000 0.538 465 K N 0.951 121.395 120.400 0.074 0.000 2.393 465 K HA 0.120 4.446 4.320 0.009 0.000 0.193 465 K C 0.426 177.099 176.600 0.121 0.000 1.026 465 K CA 0.029 56.371 56.287 0.092 0.000 1.064 465 K CB 0.703 33.271 32.500 0.114 0.000 0.833 465 K HN -0.024 nan 8.250 nan 0.000 0.521 466 V N 2.464 122.399 119.914 0.035 0.000 2.530 466 V HA 0.114 4.239 4.120 0.009 0.000 0.282 466 V C -0.155 175.944 176.094 0.007 0.000 1.048 466 V CA -0.187 62.164 62.300 0.084 0.000 0.997 466 V CB 0.205 32.048 31.823 0.032 0.000 0.987 466 V HN -0.045 nan 8.190 nan 0.000 0.477 467 F N 2.931 122.890 119.950 0.016 0.000 2.388 467 F HA 0.401 4.910 4.527 -0.030 0.000 0.358 467 F C 1.303 177.123 175.800 0.033 0.000 1.122 467 F CA -0.656 57.365 58.000 0.035 0.000 1.056 467 F CB 1.352 40.372 39.000 0.034 0.000 1.155 467 F HN 0.567 nan 8.300 nan 0.000 0.461 468 E N 2.239 122.529 120.200 0.149 0.000 2.268 468 E HA 0.073 4.428 4.350 0.009 0.000 0.195 468 E C 1.633 178.302 176.600 0.116 0.000 0.995 468 E CA 0.584 57.047 56.400 0.104 0.000 0.836 468 E CB -0.016 29.718 29.700 0.058 0.000 0.763 468 E HN 0.956 nan 8.360 nan 0.000 0.491 469 G N 1.771 110.667 108.800 0.160 0.000 2.564 469 G HA2 -0.442 3.523 3.960 0.009 0.000 0.273 469 G HA3 -0.442 3.523 3.960 0.009 0.000 0.273 469 G C 0.207 175.151 174.900 0.074 0.000 1.242 469 G CA 0.099 45.271 45.100 0.119 0.000 0.951 469 G HN 0.348 nan 8.290 nan 0.000 0.564 470 N N -1.199 117.535 118.700 0.056 0.000 2.725 470 N HA -0.181 4.565 4.740 0.009 0.000 0.249 470 N C 0.184 175.711 175.510 0.028 0.000 1.103 470 N CA 1.853 54.936 53.050 0.055 0.000 0.707 470 N CB -0.625 37.905 38.487 0.071 0.000 1.043 470 N HN 0.845 nan 8.380 nan 0.000 0.553 471 R N 0.684 121.184 120.500 -0.000 0.000 2.229 471 R HA 0.404 4.750 4.340 0.009 0.000 0.332 471 R C -2.171 174.092 176.300 -0.062 0.000 0.989 471 R CA -1.459 54.610 56.100 -0.050 0.000 0.842 471 R CB 1.178 31.436 30.300 -0.069 0.000 1.119 471 R HN 0.160 nan 8.270 nan 0.000 0.456 472 P HA 0.129 nan 4.420 nan 0.000 0.279 472 P C -0.835 176.445 177.300 -0.033 0.000 1.239 472 P CA -0.344 62.744 63.100 -0.020 0.000 0.789 472 P CB 1.679 33.384 31.700 0.008 0.000 0.933 473 T N -0.717 113.859 114.554 0.038 0.000 2.883 473 T HA 0.468 4.824 4.350 0.009 0.000 0.301 473 T C -0.496 174.303 174.700 0.164 0.000 1.158 473 T CA -0.923 61.220 62.100 0.071 0.000 1.007 473 T CB 1.193 70.024 68.868 -0.061 0.000 1.186 473 T HN 0.209 nan 8.240 nan 0.000 0.499 474 N N 0.772 119.612 118.700 0.233 0.000 2.405 474 N HA 0.586 5.331 4.740 0.009 0.000 0.299 474 N C -1.055 174.609 175.510 0.257 0.000 1.075 474 N CA -0.594 52.622 53.050 0.277 0.000 0.884 474 N CB 2.000 40.688 38.487 0.335 0.000 1.194 474 N HN 0.631 nan 8.380 nan 0.000 0.491 475 S N 1.376 117.223 115.700 0.245 0.000 2.498 475 S HA 0.547 5.022 4.470 0.009 0.000 0.317 475 S C 0.004 174.845 174.600 0.402 0.000 1.090 475 S CA -0.566 57.813 58.200 0.298 0.000 1.089 475 S CB 0.610 63.899 63.200 0.149 0.000 0.997 475 S HN 0.344 nan 8.310 nan 0.000 0.470 476 I N 3.659 124.516 120.570 0.479 0.000 2.390 476 I HA 0.398 4.573 4.170 0.009 0.000 0.283 476 I C -0.902 175.441 176.117 0.377 0.000 1.016 476 I CA -0.577 60.982 61.300 0.432 0.000 1.151 476 I CB 1.396 39.665 38.000 0.449 0.000 1.293 476 I HN 0.257 nan 8.210 nan 0.000 0.458 477 V N 7.134 127.195 119.914 0.246 0.000 2.495 477 V HA 0.571 4.697 4.120 0.009 0.000 0.298 477 V C -0.510 175.609 176.094 0.042 0.000 1.031 477 V CA -0.668 61.575 62.300 -0.094 0.000 0.871 477 V CB 1.499 33.283 31.823 -0.065 0.000 0.988 477 V HN 0.513 nan 8.190 nan 0.000 0.432 478 F N 0.074 120.052 119.950 0.046 0.000 2.599 478 F HA 0.601 5.134 4.527 0.010 0.000 0.311 478 F C 1.210 177.043 175.800 0.055 0.000 1.076 478 F CA -0.872 57.167 58.000 0.065 0.000 0.937 478 F CB 1.054 40.094 39.000 0.066 0.000 1.282 478 F HN 0.301 nan 8.300 nan 0.000 0.460 479 T N -0.530 114.165 114.554 0.235 0.000 2.624 479 T HA -0.180 4.175 4.350 0.009 0.000 0.268 479 T C 0.280 175.060 174.700 0.133 0.000 1.041 479 T CA 1.942 64.126 62.100 0.140 0.000 1.159 479 T CB -0.219 68.737 68.868 0.147 0.000 0.863 479 T HN 0.616 nan 8.240 nan 0.000 0.434 480 K N -0.432 120.112 120.400 0.241 0.000 2.578 480 K HA 0.374 4.700 4.320 0.009 0.000 0.269 480 K C -2.070 174.730 176.600 0.332 0.000 0.941 480 K CA -0.740 55.681 56.287 0.224 0.000 0.847 480 K CB 1.349 33.934 32.500 0.141 0.000 1.397 480 K HN -0.081 nan 8.250 nan 0.000 0.422 481 L N 4.198 125.619 121.223 0.330 0.000 2.384 481 L HA 0.207 4.553 4.340 0.009 0.000 0.258 481 L C -0.189 176.787 176.870 0.177 0.000 1.266 481 L CA 0.395 55.391 54.840 0.260 0.000 1.162 481 L CB -0.356 41.883 42.059 0.299 0.000 1.375 481 L HN 0.681 nan 8.230 nan 0.000 0.420 482 T N 0.587 115.205 114.554 0.105 0.000 2.847 482 T HA 0.433 4.788 4.350 0.009 0.000 0.279 482 T C -1.700 172.892 174.700 -0.180 0.000 0.984 482 T CA -1.679 60.387 62.100 -0.056 0.000 0.988 482 T CB 0.916 69.779 68.868 -0.009 0.000 1.040 482 T HN 0.180 nan 8.240 nan 0.000 0.528 483 P HA -0.058 nan 4.420 nan 0.000 0.215 483 P C 1.287 178.534 177.300 -0.088 0.000 1.157 483 P CA 0.843 63.790 63.100 -0.254 0.000 0.874 483 P CB -0.160 31.355 31.700 -0.308 0.000 0.790 484 F N 0.133 119.978 119.950 -0.175 0.000 2.069 484 F HA -0.224 4.308 4.527 0.008 0.000 0.298 484 F C 1.989 177.738 175.800 -0.085 0.000 1.113 484 F CA 1.544 59.469 58.000 -0.126 0.000 1.214 484 F CB -0.558 38.334 39.000 -0.180 0.000 0.978 484 F HN -0.244 nan 8.300 nan 0.000 0.474 485 I N 0.094 120.768 120.570 0.174 0.000 2.252 485 I HA -0.234 3.941 4.170 0.009 0.000 0.245 485 I C 2.430 178.469 176.117 -0.129 0.000 1.102 485 I CA 1.082 62.404 61.300 0.036 0.000 1.385 485 I CB -1.501 36.538 38.000 0.063 0.000 1.064 485 I HN 0.293 nan 8.210 nan 0.000 0.414 486 L N 1.560 122.719 121.223 -0.106 0.000 2.042 486 L HA -0.108 4.238 4.340 0.009 0.000 0.210 486 L C 2.410 179.291 176.870 0.018 0.000 1.076 486 L CA 2.243 57.037 54.840 -0.076 0.000 0.749 486 L CB -1.232 40.794 42.059 -0.055 0.000 0.893 486 L HN 0.218 nan 8.230 nan 0.000 0.432 487 G N -1.166 107.630 108.800 -0.008 0.000 2.446 487 G HA2 -0.276 3.689 3.960 0.009 0.000 0.217 487 G HA3 -0.276 3.689 3.960 0.009 0.000 0.217 487 G C 1.618 176.570 174.900 0.087 0.000 1.168 487 G CA 0.909 46.092 45.100 0.139 0.000 0.771 487 G HN 0.653 nan 8.290 nan 0.000 0.551 488 A N 0.613 123.367 122.820 -0.111 0.000 1.883 488 A HA 0.038 4.363 4.320 0.009 0.000 0.217 488 A C 2.467 180.098 177.584 0.078 0.000 1.186 488 A CA 1.440 53.450 52.037 -0.044 0.000 0.624 488 A CB -0.469 18.454 19.000 -0.128 0.000 0.822 488 A HN 0.362 nan 8.150 nan 0.000 0.444 489 L N -0.726 120.538 121.223 0.068 0.000 2.046 489 L HA -0.198 4.147 4.340 0.009 0.000 0.208 489 L C 2.516 179.647 176.870 0.434 0.000 1.077 489 L CA 1.423 56.371 54.840 0.180 0.000 0.747 489 L CB -0.546 41.543 42.059 0.049 0.000 0.896 489 L HN 0.392 nan 8.230 nan 0.000 0.432 490 I N -0.189 120.669 120.570 0.479 0.000 2.202 490 I HA -0.262 3.913 4.170 0.009 0.000 0.242 490 I C 2.809 179.260 176.117 0.557 0.000 1.091 490 I CA 1.187 62.885 61.300 0.663 0.000 1.368 490 I CB -0.523 37.794 38.000 0.529 0.000 1.058 490 I HN 0.176 nan 8.210 nan 0.000 0.410 491 A N 0.462 123.478 122.820 0.327 0.000 1.933 491 A HA -0.265 4.061 4.320 0.009 0.000 0.218 491 A C 2.420 179.988 177.584 -0.027 0.000 1.175 491 A CA 1.838 53.896 52.037 0.035 0.000 0.628 491 A CB -0.683 18.252 19.000 -0.108 0.000 0.814 491 A HN 0.462 nan 8.150 nan 0.000 0.444 492 M N -1.896 117.759 119.600 0.091 0.000 2.108 492 M HA -0.203 4.282 4.480 0.009 0.000 0.261 492 M C 1.990 178.237 176.300 -0.087 0.000 1.066 492 M CA 1.932 57.239 55.300 0.011 0.000 1.107 492 M CB -0.248 32.334 32.600 -0.030 0.000 1.356 492 M HN 0.535 nan 8.290 nan 0.000 0.406 493 Y N 0.485 120.773 120.300 -0.020 0.000 2.263 493 Y HA -0.168 4.387 4.550 0.009 0.000 0.292 493 Y C 2.253 178.148 175.900 -0.008 0.000 1.130 493 Y CA 1.591 59.577 58.100 -0.191 0.000 1.179 493 Y CB -0.216 37.739 38.460 -0.842 0.000 0.998 493 Y HN 0.336 nan 8.280 nan 0.000 0.532 494 E N -0.697 119.686 120.200 0.305 0.000 2.097 494 E HA -0.252 4.103 4.350 0.009 0.000 0.196 494 E C 1.749 178.488 176.600 0.232 0.000 1.000 494 E CA 1.521 58.126 56.400 0.341 0.000 0.804 494 E CB -0.201 29.658 29.700 0.265 0.000 0.740 494 E HN 0.576 nan 8.360 nan 0.000 0.454 495 H N 0.308 119.425 119.070 0.079 0.000 2.470 495 H HA 0.018 4.580 4.556 0.009 0.000 0.289 495 H C 1.958 177.189 175.328 -0.162 0.000 1.033 495 H CA 0.873 56.792 56.048 -0.215 0.000 1.331 495 H CB -0.046 29.236 29.762 -0.801 0.000 1.414 495 H HN 0.101 nan 8.280 nan 0.000 0.545 496 K N 1.104 121.504 120.400 0.000 0.000 2.009 496 K HA -0.136 4.190 4.320 0.009 0.000 0.210 496 K C 2.073 178.701 176.600 0.047 0.000 1.049 496 K CA 1.460 57.735 56.287 -0.020 0.000 0.929 496 K CB -0.210 32.248 32.500 -0.070 0.000 0.714 496 K HN 0.116 nan 8.250 nan 0.000 0.440 497 I N 0.681 121.333 120.570 0.137 0.000 2.208 497 I HA -0.274 3.902 4.170 0.009 0.000 0.245 497 I C 2.300 178.517 176.117 0.166 0.000 1.097 497 I CA 1.233 62.631 61.300 0.164 0.000 1.363 497 I CB -0.315 37.834 38.000 0.249 0.000 1.051 497 I HN 0.219 nan 8.210 nan 0.000 0.413 498 F N 1.163 121.202 119.950 0.148 0.000 2.069 498 F HA -0.238 4.294 4.527 0.009 0.000 0.298 498 F C 2.379 178.253 175.800 0.123 0.000 1.113 498 F CA 1.835 59.958 58.000 0.206 0.000 1.214 498 F CB -0.579 38.654 39.000 0.390 0.000 0.978 498 F HN -0.216 nan 8.300 nan 0.000 0.474 499 V N 0.825 120.761 119.914 0.037 0.000 2.287 499 V HA -0.369 3.757 4.120 0.009 0.000 0.248 499 V C 2.397 178.316 176.094 -0.292 0.000 1.053 499 V CA 2.426 64.657 62.300 -0.114 0.000 1.027 499 V CB -0.980 30.862 31.823 0.032 0.000 0.646 499 V HN 0.460 nan 8.190 nan 0.000 0.447 500 Q N -0.097 119.512 119.800 -0.318 0.000 2.084 500 Q HA -0.156 4.189 4.340 0.009 0.000 0.202 500 Q C 2.420 178.041 176.000 -0.631 0.000 0.978 500 Q CA 1.723 57.126 55.803 -0.667 0.000 0.844 500 Q CB -0.591 27.725 28.738 -0.704 0.000 0.898 500 Q HN 0.733 nan 8.270 nan 0.000 0.426 501 G N 1.190 109.855 108.800 -0.224 0.000 2.418 501 G HA2 -0.219 3.746 3.960 0.009 0.000 0.217 501 G HA3 -0.219 3.746 3.960 0.009 0.000 0.217 501 G C 1.393 176.254 174.900 -0.065 0.000 1.158 501 G CA 0.560 45.659 45.100 -0.001 0.000 0.771 501 G HN 0.161 nan 8.290 nan 0.000 0.545 502 I N 0.847 121.261 120.570 -0.260 0.000 2.226 502 I HA -0.113 4.062 4.170 0.009 0.000 0.245 502 I C 2.861 178.896 176.117 -0.137 0.000 1.100 502 I CA 1.128 62.304 61.300 -0.207 0.000 1.374 502 I CB -1.003 36.787 38.000 -0.350 0.000 1.057 502 I HN 0.240 nan 8.210 nan 0.000 0.413 503 M N -1.177 118.276 119.600 -0.245 0.000 2.213 503 M HA -0.207 4.278 4.480 0.009 0.000 0.263 503 M C 1.912 178.108 176.300 -0.173 0.000 1.062 503 M CA 1.578 56.720 55.300 -0.263 0.000 1.105 503 M CB -0.340 32.020 32.600 -0.400 0.000 1.385 503 M HN 0.270 nan 8.290 nan 0.000 0.417 504 W N 0.181 121.450 121.300 -0.052 0.000 2.937 504 W HA 0.007 4.672 4.660 0.008 0.000 0.245 504 W C 0.472 177.037 176.519 0.077 0.000 1.306 504 W CA 0.484 57.846 57.345 0.028 0.000 1.470 504 W CB -0.842 28.685 29.460 0.112 0.000 1.132 504 W HN 0.362 nan 8.180 nan 0.000 0.675 505 D N -0.176 120.349 120.400 0.208 0.000 2.981 505 D HA -0.203 4.443 4.640 0.009 0.000 0.223 505 D C 0.021 176.454 176.300 0.221 0.000 1.151 505 D CA 0.971 55.069 54.000 0.164 0.000 0.827 505 D CB -1.394 39.482 40.800 0.127 0.000 1.101 505 D HN 0.271 nan 8.370 nan 0.000 0.426 506 I N -4.015 116.709 120.570 0.257 0.000 2.947 506 I HA 0.525 4.701 4.170 0.009 0.000 0.314 506 I C 0.475 176.735 176.117 0.239 0.000 1.028 506 I CA -1.052 60.398 61.300 0.251 0.000 1.077 506 I CB 1.255 39.383 38.000 0.214 0.000 1.274 506 I HN -0.183 nan 8.210 nan 0.000 0.485 507 N N 1.938 120.730 118.700 0.153 0.000 2.469 507 N HA 0.202 4.947 4.740 0.009 0.000 0.239 507 N C 0.299 175.766 175.510 -0.073 0.000 1.053 507 N CA 0.039 53.068 53.050 -0.035 0.000 0.937 507 N CB 0.816 39.121 38.487 -0.303 0.000 1.163 507 N HN 0.653 nan 8.380 nan 0.000 0.509 508 S N 2.367 117.924 115.700 -0.239 0.000 2.507 508 S HA 0.006 4.481 4.470 0.009 0.000 0.235 508 S C 0.657 174.866 174.600 -0.651 0.000 0.988 508 S CA 0.695 58.574 58.200 -0.534 0.000 0.944 508 S CB -0.194 62.502 63.200 -0.840 0.000 0.762 508 S HN 0.614 nan 8.310 nan 0.000 0.526 509 F N 0.951 120.972 119.950 0.119 0.000 2.682 509 F HA 0.264 4.796 4.527 0.009 0.000 0.308 509 F C 0.630 176.452 175.800 0.036 0.000 1.093 509 F CA -0.861 57.212 58.000 0.121 0.000 1.244 509 F CB 0.293 39.357 39.000 0.108 0.000 1.052 509 F HN 0.090 nan 8.300 nan 0.000 0.573 510 D N -0.172 120.263 120.400 0.058 0.000 2.494 510 D HA 0.302 4.947 4.640 0.009 0.000 0.259 510 D C -0.094 176.122 176.300 -0.140 0.000 1.109 510 D CA -0.608 53.327 54.000 -0.107 0.000 1.040 510 D CB 0.634 41.347 40.800 -0.145 0.000 1.175 510 D HN 0.064 nan 8.370 nan 0.000 0.584 511 Q N -0.620 118.985 119.800 -0.326 0.000 3.214 511 Q HA 0.116 4.462 4.340 0.009 0.000 0.277 511 Q C -0.653 175.237 176.000 -0.183 0.000 0.737 511 Q CA -0.540 55.155 55.803 -0.179 0.000 0.971 511 Q CB -1.239 27.424 28.738 -0.125 0.000 1.528 511 Q HN 0.730 nan 8.270 nan 0.000 0.375 512 W N 0.880 122.208 121.300 0.048 0.000 2.525 512 W HA 0.084 4.749 4.660 0.009 0.000 0.259 512 W C 1.922 178.470 176.519 0.047 0.000 1.253 512 W CA 1.069 58.444 57.345 0.050 0.000 1.262 512 W CB 0.262 29.756 29.460 0.057 0.000 1.122 512 W HN 0.592 nan 8.180 nan 0.000 0.607 513 G N 0.175 109.103 108.800 0.213 0.000 2.848 513 G HA2 -0.105 3.860 3.960 0.009 0.000 0.208 513 G HA3 -0.105 3.860 3.960 0.009 0.000 0.208 513 G C 1.274 176.222 174.900 0.080 0.000 1.152 513 G CA 1.005 46.188 45.100 0.138 0.000 0.789 513 G HN 0.288 nan 8.290 nan 0.000 0.531 514 V N -2.363 117.588 119.914 0.062 0.000 3.506 514 V HA 0.246 4.372 4.120 0.009 0.000 0.263 514 V C 1.914 178.039 176.094 0.051 0.000 1.203 514 V CA 1.397 63.716 62.300 0.032 0.000 1.133 514 V CB 0.275 32.096 31.823 -0.003 0.000 0.802 514 V HN 0.372 nan 8.190 nan 0.000 0.459 515 E N 0.489 120.747 120.200 0.096 0.000 2.047 515 E HA -0.213 4.142 4.350 0.009 0.000 0.191 515 E C 2.030 178.680 176.600 0.083 0.000 0.987 515 E CA 1.680 58.147 56.400 0.111 0.000 0.799 515 E CB -0.147 29.671 29.700 0.196 0.000 0.752 515 E HN 0.560 nan 8.360 nan 0.000 0.449 516 L N 0.440 121.710 121.223 0.078 0.000 2.046 516 L HA -0.030 4.315 4.340 0.009 0.000 0.208 516 L C 2.200 179.095 176.870 0.042 0.000 1.077 516 L CA 2.409 57.284 54.840 0.058 0.000 0.747 516 L CB -0.943 41.146 42.059 0.050 0.000 0.896 516 L HN 0.226 nan 8.230 nan 0.000 0.432 517 G N -1.000 107.820 108.800 0.032 0.000 2.422 517 G HA2 -0.236 3.729 3.960 0.009 0.000 0.218 517 G HA3 -0.236 3.729 3.960 0.009 0.000 0.218 517 G C 1.673 176.586 174.900 0.021 0.000 1.140 517 G CA 0.742 45.854 45.100 0.020 0.000 0.775 517 G HN 0.415 nan 8.290 nan 0.000 0.545 518 K N 0.026 120.442 120.400 0.027 0.000 2.057 518 K HA -0.067 4.258 4.320 0.009 0.000 0.206 518 K C 2.720 179.340 176.600 0.032 0.000 1.050 518 K CA 1.223 57.526 56.287 0.026 0.000 0.935 518 K CB -0.176 32.340 32.500 0.028 0.000 0.715 518 K HN 0.348 nan 8.250 nan 0.000 0.439 519 Q N 0.672 120.498 119.800 0.042 0.000 2.050 519 Q HA -0.108 4.237 4.340 0.009 0.000 0.202 519 Q C 2.180 178.208 176.000 0.047 0.000 0.980 519 Q CA 1.227 57.057 55.803 0.045 0.000 0.840 519 Q CB -0.095 28.674 28.738 0.051 0.000 0.898 519 Q HN 0.299 nan 8.270 nan 0.000 0.424 520 L N -0.095 121.157 121.223 0.047 0.000 2.156 520 L HA -0.100 4.246 4.340 0.009 0.000 0.208 520 L C 2.455 179.354 176.870 0.048 0.000 1.095 520 L CA 0.727 55.602 54.840 0.059 0.000 0.770 520 L CB -0.624 41.466 42.059 0.052 0.000 0.914 520 L HN 0.217 nan 8.230 nan 0.000 0.439 521 A N -0.119 122.718 122.820 0.028 0.000 1.898 521 A HA -0.164 4.162 4.320 0.009 0.000 0.216 521 A C 2.327 179.926 177.584 0.025 0.000 1.181 521 A CA 1.230 53.276 52.037 0.016 0.000 0.620 521 A CB -0.266 18.739 19.000 0.008 0.000 0.819 521 A HN 0.148 nan 8.150 nan 0.000 0.442 522 K N 0.129 120.547 120.400 0.030 0.000 2.152 522 K HA -0.126 4.199 4.320 0.009 0.000 0.206 522 K C 1.860 178.485 176.600 0.042 0.000 1.048 522 K CA 1.629 57.935 56.287 0.031 0.000 0.933 522 K CB -0.239 32.279 32.500 0.030 0.000 0.721 522 K HN 0.528 nan 8.250 nan 0.000 0.447 523 K N 0.185 120.621 120.400 0.059 0.000 2.103 523 K HA 0.032 4.358 4.320 0.009 0.000 0.204 523 K C 2.165 178.830 176.600 0.108 0.000 1.052 523 K CA 0.785 57.122 56.287 0.083 0.000 0.945 523 K CB 0.025 32.590 32.500 0.109 0.000 0.722 523 K HN 0.049 nan 8.250 nan 0.000 0.443 524 I N 0.722 121.348 120.570 0.092 0.000 2.406 524 I HA -0.188 3.988 4.170 0.009 0.000 0.249 524 I C 2.398 178.538 176.117 0.038 0.000 1.122 524 I CA 0.765 62.102 61.300 0.061 0.000 1.431 524 I CB -0.100 37.877 38.000 -0.038 0.000 1.087 524 I HN 0.241 nan 8.210 nan 0.000 0.424 525 E N 1.765 121.982 120.200 0.028 0.000 2.068 525 E HA -0.256 4.100 4.350 0.009 0.000 0.207 525 E C -0.647 175.967 176.600 0.023 0.000 1.032 525 E CA 2.171 58.582 56.400 0.020 0.000 0.839 525 E CB -0.782 28.928 29.700 0.017 0.000 0.758 525 E HN 0.311 nan 8.360 nan 0.000 0.457 526 P HA -0.111 nan 4.420 nan 0.000 0.223 526 P C 0.435 177.753 177.300 0.030 0.000 1.151 526 P CA 1.195 64.311 63.100 0.026 0.000 0.787 526 P CB -0.056 31.659 31.700 0.025 0.000 0.788 527 E N -0.120 120.106 120.200 0.045 0.000 2.268 527 E HA -0.044 4.311 4.350 0.009 0.000 0.195 527 E C 2.016 178.638 176.600 0.037 0.000 0.995 527 E CA 0.558 56.989 56.400 0.053 0.000 0.836 527 E CB -0.396 29.362 29.700 0.097 0.000 0.763 527 E HN 0.321 nan 8.360 nan 0.000 0.491 528 L N 0.691 121.929 121.223 0.025 0.000 2.179 528 L HA -0.103 4.242 4.340 0.009 0.000 0.208 528 L C 2.086 178.962 176.870 0.011 0.000 1.096 528 L CA 0.708 55.557 54.840 0.015 0.000 0.779 528 L CB -0.328 41.736 42.059 0.009 0.000 0.922 528 L HN 0.074 nan 8.230 nan 0.000 0.443 529 E N 0.629 120.836 120.200 0.011 0.000 2.037 529 E HA -0.184 4.171 4.350 0.009 0.000 0.214 529 E C 1.347 177.950 176.600 0.005 0.000 1.041 529 E CA 1.257 57.661 56.400 0.007 0.000 0.872 529 E CB -0.493 29.212 29.700 0.009 0.000 0.785 529 E HN 0.501 nan 8.360 nan 0.000 0.476 530 G N -0.467 108.337 108.800 0.008 0.000 2.570 530 G HA2 0.087 4.053 3.960 0.009 0.000 0.276 530 G HA3 0.087 4.053 3.960 0.009 0.000 0.276 530 G C 0.694 175.596 174.900 0.004 0.000 1.346 530 G CA 0.261 45.364 45.100 0.006 0.000 1.034 530 G HN 0.302 nan 8.290 nan 0.000 0.512 531 S N -1.560 114.141 115.700 0.002 0.000 2.524 531 S HA 0.102 4.577 4.470 0.009 0.000 0.216 531 S C 1.337 175.940 174.600 0.004 0.000 0.987 531 S CA 0.533 58.733 58.200 0.000 0.000 0.909 531 S CB -0.395 62.804 63.200 -0.003 0.000 0.781 531 S HN 0.965 nan 8.310 nan 0.000 0.521 532 S N 1.752 117.457 115.700 0.008 0.000 2.572 532 S HA 0.649 5.124 4.470 0.009 0.000 0.279 532 S C 0.306 174.917 174.600 0.018 0.000 1.341 532 S CA -0.408 57.799 58.200 0.012 0.000 1.043 532 S CB 0.619 63.826 63.200 0.012 0.000 0.887 532 S HN 0.688 nan 8.310 nan 0.000 0.516 533 A N 2.457 125.288 122.820 0.019 0.000 2.477 533 A HA 0.496 4.821 4.320 0.009 0.000 0.246 533 A C 0.009 177.614 177.584 0.036 0.000 1.078 533 A CA -0.643 51.410 52.037 0.027 0.000 0.770 533 A CB -0.142 18.873 19.000 0.024 0.000 1.011 533 A HN 0.911 nan 8.150 nan 0.000 0.494 534 V N 2.993 122.938 119.914 0.051 0.000 2.383 534 V HA 0.406 4.531 4.120 0.009 0.000 0.275 534 V C 1.148 177.292 176.094 0.084 0.000 1.036 534 V CA 0.598 62.944 62.300 0.077 0.000 0.889 534 V CB 1.116 33.006 31.823 0.112 0.000 0.985 534 V HN 1.120 nan 8.190 nan 0.000 0.459 535 T N -1.505 113.087 114.554 0.062 0.000 3.111 535 T HA 0.008 4.364 4.350 0.009 0.000 0.284 535 T C 1.297 176.006 174.700 0.015 0.000 0.983 535 T CA 0.430 62.557 62.100 0.045 0.000 0.900 535 T CB 0.184 69.065 68.868 0.022 0.000 1.132 535 T HN 0.634 nan 8.240 nan 0.000 0.531 536 S N 0.642 116.325 115.700 -0.028 0.000 2.603 536 S HA 0.145 4.621 4.470 0.009 0.000 0.220 536 S C 0.531 174.898 174.600 -0.389 0.000 0.967 536 S CA -0.439 57.636 58.200 -0.210 0.000 0.920 536 S CB -0.572 62.450 63.200 -0.297 0.000 0.773 536 S HN 0.680 nan 8.310 nan 0.000 0.529 537 H N 1.255 120.329 119.070 0.007 0.000 2.995 537 H HA 0.366 4.927 4.556 0.009 0.000 0.305 537 H C -0.629 174.702 175.328 0.004 0.000 1.510 537 H CA -0.573 55.479 56.048 0.005 0.000 1.376 537 H CB 0.266 30.032 29.762 0.006 0.000 1.918 537 H HN 0.397 nan 8.280 nan 0.000 0.709 538 D N -0.654 119.836 120.400 0.149 0.000 2.362 538 D HA -0.065 4.581 4.640 0.009 0.000 0.238 538 D C 1.250 177.590 176.300 0.067 0.000 1.212 538 D CA 0.258 54.303 54.000 0.076 0.000 0.902 538 D CB 0.691 41.523 40.800 0.053 0.000 1.180 538 D HN 0.462 nan 8.370 nan 0.000 0.445 539 S N 0.091 115.814 115.700 0.039 0.000 2.419 539 S HA -0.247 4.229 4.470 0.009 0.000 0.233 539 S C 1.929 176.541 174.600 0.021 0.000 1.016 539 S CA 0.973 59.191 58.200 0.030 0.000 0.974 539 S CB -0.664 62.547 63.200 0.018 0.000 0.786 539 S HN 0.529 nan 8.310 nan 0.000 0.492 540 S N 1.589 117.296 115.700 0.011 0.000 2.345 540 S HA -0.115 4.360 4.470 0.009 0.000 0.220 540 S C 1.996 176.589 174.600 -0.011 0.000 1.031 540 S CA 1.874 60.070 58.200 -0.007 0.000 0.996 540 S CB -1.366 61.824 63.200 -0.017 0.000 0.882 540 S HN 0.677 nan 8.310 nan 0.000 0.445 541 T N 3.030 117.577 114.554 -0.012 0.000 2.699 541 T HA -0.107 4.248 4.350 0.009 0.000 0.268 541 T C 1.734 176.415 174.700 -0.033 0.000 1.036 541 T CA 1.694 63.759 62.100 -0.058 0.000 1.147 541 T CB -0.707 68.092 68.868 -0.116 0.000 0.862 541 T HN 0.437 nan 8.240 nan 0.000 0.446 542 N N 1.062 119.783 118.700 0.035 0.000 2.084 542 N HA -0.049 4.696 4.740 0.009 0.000 0.190 542 N C 2.204 177.741 175.510 0.045 0.000 1.030 542 N CA 1.420 54.506 53.050 0.061 0.000 0.849 542 N CB -0.988 37.545 38.487 0.078 0.000 1.012 542 N HN 0.511 nan 8.380 nan 0.000 0.423 543 G N 1.153 109.973 108.800 0.034 0.000 2.418 543 G HA2 -0.144 3.821 3.960 0.009 0.000 0.217 543 G HA3 -0.144 3.821 3.960 0.009 0.000 0.217 543 G C 1.684 176.619 174.900 0.058 0.000 1.158 543 G CA 0.378 45.502 45.100 0.039 0.000 0.771 543 G HN 0.229 nan 8.290 nan 0.000 0.545 544 L N 0.024 121.264 121.223 0.028 0.000 2.056 544 L HA 0.016 4.362 4.340 0.009 0.000 0.207 544 L C 2.810 179.741 176.870 0.101 0.000 1.078 544 L CA 0.629 55.497 54.840 0.047 0.000 0.749 544 L CB -0.316 41.739 42.059 -0.005 0.000 0.901 544 L HN 0.181 nan 8.230 nan 0.000 0.433 545 I N -1.091 119.511 120.570 0.053 0.000 2.226 545 I HA -0.298 3.877 4.170 0.009 0.000 0.245 545 I C 2.837 178.995 176.117 0.069 0.000 1.100 545 I CA 1.233 62.562 61.300 0.047 0.000 1.374 545 I CB -0.301 37.710 38.000 0.018 0.000 1.057 545 I HN 0.201 nan 8.210 nan 0.000 0.413 546 S N 0.635 116.384 115.700 0.080 0.000 2.374 546 S HA -0.262 4.213 4.470 0.009 0.000 0.227 546 S C 2.048 176.710 174.600 0.103 0.000 1.037 546 S CA 1.660 59.907 58.200 0.079 0.000 1.024 546 S CB -0.437 62.812 63.200 0.082 0.000 0.861 546 S HN 0.443 nan 8.310 nan 0.000 0.456 547 F N 1.712 121.659 119.950 -0.005 0.000 2.113 547 F HA 0.012 4.544 4.527 0.009 0.000 0.297 547 F C 1.854 177.650 175.800 -0.006 0.000 1.103 547 F CA 1.490 59.487 58.000 -0.006 0.000 1.248 547 F CB -0.451 38.544 39.000 -0.008 0.000 0.999 547 F HN 0.214 nan 8.300 nan 0.000 0.475 548 I N 0.598 121.221 120.570 0.087 0.000 2.151 548 I HA -0.377 3.799 4.170 0.009 0.000 0.243 548 I C 2.342 178.408 176.117 -0.085 0.000 1.080 548 I CA 1.771 63.060 61.300 -0.019 0.000 1.339 548 I CB -0.554 37.477 38.000 0.052 0.000 1.039 548 I HN 0.107 nan 8.210 nan 0.000 0.409 549 K N 0.038 120.411 120.400 -0.045 0.000 2.147 549 K HA -0.230 4.095 4.320 0.009 0.000 0.205 549 K C 2.160 178.709 176.600 -0.084 0.000 1.049 549 K CA 1.171 57.430 56.287 -0.047 0.000 0.936 549 K CB -0.212 32.279 32.500 -0.016 0.000 0.722 549 K HN 0.431 nan 8.250 nan 0.000 0.446 550 Q N 0.524 120.249 119.800 -0.124 0.000 2.083 550 Q HA -0.123 4.222 4.340 0.009 0.000 0.198 550 Q C 1.763 177.635 176.000 -0.213 0.000 0.969 550 Q CA 1.076 56.790 55.803 -0.148 0.000 0.838 550 Q CB 0.364 29.017 28.738 -0.141 0.000 0.900 550 Q HN 0.237 nan 8.270 nan 0.000 0.436 551 Q N 0.097 119.687 119.800 -0.350 0.000 2.425 551 Q HA -0.045 4.301 4.340 0.009 0.000 0.204 551 Q C 1.734 177.612 176.000 -0.202 0.000 0.933 551 Q CA 0.533 56.119 55.803 -0.362 0.000 0.939 551 Q CB 0.177 28.510 28.738 -0.674 0.000 1.044 551 Q HN 0.489 nan 8.270 nan 0.000 0.513 552 R N -0.281 120.130 120.500 -0.148 0.000 2.236 552 R HA 0.000 4.346 4.340 0.009 0.000 0.208 552 R C 0.322 176.582 176.300 -0.066 0.000 1.036 552 R CA 0.988 57.035 56.100 -0.088 0.000 1.001 552 R CB 0.160 30.423 30.300 -0.062 0.000 0.896 552 R HN -0.058 nan 8.270 nan 0.000 0.464 553 D N 0.911 121.268 120.400 -0.071 0.000 2.379 553 D HA 0.040 4.685 4.640 0.009 0.000 0.208 553 D C -0.181 176.089 176.300 -0.050 0.000 1.065 553 D CA 0.406 54.376 54.000 -0.051 0.000 0.848 553 D CB 0.545 41.317 40.800 -0.046 0.000 0.949 553 D HN 0.090 nan 8.370 nan 0.000 0.509 554 T N 1.918 116.433 114.554 -0.066 0.000 2.853 554 T HA 0.043 4.398 4.350 0.009 0.000 0.298 554 T C 0.537 175.214 174.700 -0.038 0.000 0.978 554 T CA 0.082 62.149 62.100 -0.056 0.000 1.152 554 T CB 1.277 70.101 68.868 -0.075 0.000 0.914 554 T HN -0.272 nan 8.240 nan 0.000 0.539 555 K N 3.789 124.173 120.400 -0.027 0.000 2.264 555 K HA 0.367 4.692 4.320 0.009 0.000 0.277 555 K C -0.486 176.106 176.600 -0.013 0.000 1.067 555 K CA -0.606 55.670 56.287 -0.018 0.000 0.900 555 K CB 0.898 33.389 32.500 -0.014 0.000 1.124 555 K HN 0.300 nan 8.250 nan 0.000 0.469 556 L N 0.000 121.217 121.223 -0.010 0.000 2.949 556 L HA 0.000 4.345 4.340 0.009 0.000 0.249 556 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 556 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 556 L HN 0.000 nan 8.230 nan 0.000 0.502