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 3l1r_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVGPRVIVVG AGMSGISAAK RLSEAGITDL LILEATDHIG GRMHKTNFAG DATA SEQUENCE INVELGANWV EGVNGGKMNP IWPIVNSTLK LRNFRSDFDY LAQNVYKEDG DATA SEQUENCE GVYDEDYVQK RIELADSVEE MGEKLSATLH ASGRDDMSIL AMQRLNEHQP DATA SEQUENCE NGPATPVDMV VDYYKFDYEF AEPPRVTSLQ NTVPLATFSD FGDDVYFVAD DATA SEQUENCE QRGYEAVVYY LAGQYLKTDD KSGKIVDPRL QLNKVVREIK YSPGGVTVKT DATA SEQUENCE EDNSVYSADY VMVSASLGVL QSDLIQFKPK LPTWKVRAIY QFDMAVYTMI DATA SEQUENCE FLKFPRKFWP EGKGREFFLY ASSRRGYYGV WQEFEKQYPD ANVLLVTVTD DATA SEQUENCE EESRRIEQQS DEQTKAEIMQ VLRKMFPGKD VPDATDILVP RWWSDRFYKG DATA SEQUENCE TFSNWPVGVN RYEYDQLRAP VGRVYFTGEH TSEHYNGYVH GAYLSGIDSA DATA SEQUENCE EILINcAQKK McKYHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.018 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 2 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 3 V N 1.046 120.952 119.914 -0.012 0.000 2.795 3 V HA 0.688 4.811 4.120 0.005 0.000 0.243 3 V C 1.454 177.548 176.094 0.001 0.000 1.069 3 V CA 0.674 62.970 62.300 -0.007 0.000 1.089 3 V CB 0.009 31.825 31.823 -0.010 0.000 0.756 3 V HN 1.255 nan 8.190 nan 0.000 0.471 4 G N 1.677 110.483 108.800 0.009 0.000 3.305 4 G HA2 0.032 3.995 3.960 0.005 0.000 0.649 4 G HA3 0.032 3.995 3.960 0.005 0.000 0.649 4 G C -3.196 171.714 174.900 0.017 0.000 1.255 4 G CA -0.932 44.177 45.100 0.015 0.000 1.137 4 G HN 0.188 nan 8.290 nan 0.000 0.535 5 P HA 0.259 nan 4.420 nan 0.000 0.269 5 P C 1.167 178.482 177.300 0.025 0.000 1.209 5 P CA -0.405 62.709 63.100 0.024 0.000 0.776 5 P CB 0.834 32.548 31.700 0.023 0.000 0.876 6 R N 2.136 122.655 120.500 0.031 0.000 2.113 6 R HA -0.074 4.269 4.340 0.005 0.000 0.244 6 R C 0.015 176.375 176.300 0.099 0.000 1.142 6 R CA 1.778 57.916 56.100 0.064 0.000 0.953 6 R CB -0.465 29.860 30.300 0.041 0.000 0.860 6 R HN 0.400 nan 8.270 nan 0.000 0.438 7 V N 0.164 120.102 119.914 0.041 0.000 2.808 7 V HA 0.343 4.466 4.120 0.005 0.000 0.308 7 V C -0.641 175.442 176.094 -0.018 0.000 1.099 7 V CA -0.879 61.435 62.300 0.023 0.000 0.920 7 V CB 2.242 34.046 31.823 -0.033 0.000 1.014 7 V HN 0.026 nan 8.190 nan 0.000 0.425 8 I N 3.825 124.376 120.570 -0.032 0.000 2.339 8 I HA 0.410 4.583 4.170 0.005 0.000 0.290 8 I C -0.470 175.593 176.117 -0.090 0.000 0.994 8 I CA -0.762 60.490 61.300 -0.080 0.000 1.191 8 I CB 1.874 39.810 38.000 -0.106 0.000 1.343 8 I HN 0.338 nan 8.210 nan 0.000 0.458 9 V N 7.590 127.445 119.914 -0.097 0.000 2.364 9 V HA 0.193 4.315 4.120 0.005 0.000 0.272 9 V C 0.276 176.300 176.094 -0.115 0.000 1.036 9 V CA -0.693 61.551 62.300 -0.092 0.000 0.880 9 V CB 1.225 33.007 31.823 -0.068 0.000 0.991 9 V HN 0.364 nan 8.190 nan 0.000 0.460 10 V N 5.008 124.854 119.914 -0.113 0.000 2.455 10 V HA 0.692 4.814 4.120 0.005 0.000 0.273 10 V C 0.872 176.903 176.094 -0.105 0.000 1.045 10 V CA 0.709 62.933 62.300 -0.127 0.000 0.976 10 V CB 0.389 32.141 31.823 -0.119 0.000 0.993 10 V HN 1.320 nan 8.190 nan 0.000 0.475 11 G N 4.296 113.017 108.800 -0.132 0.000 3.019 11 G HA2 0.230 4.192 3.960 0.005 0.000 0.686 11 G HA3 0.230 4.192 3.960 0.005 0.000 0.686 11 G C -0.126 174.724 174.900 -0.083 0.000 1.056 11 G CA -0.296 44.733 45.100 -0.119 0.000 0.774 11 G HN 1.641 nan 8.290 nan 0.000 0.583 12 A N 2.163 124.930 122.820 -0.089 0.000 3.106 12 A HA 0.790 5.113 4.320 0.005 0.000 0.306 12 A C 1.369 178.937 177.584 -0.027 0.000 1.192 12 A CA 1.063 53.063 52.037 -0.062 0.000 0.994 12 A CB -0.235 18.708 19.000 -0.094 0.000 1.107 12 A HN 2.179 nan 8.150 nan 0.000 0.585 13 G N -0.809 108.001 108.800 0.017 0.000 2.516 13 G HA2 0.324 4.286 3.960 0.005 0.000 0.276 13 G HA3 0.324 4.286 3.960 0.005 0.000 0.276 13 G C 0.940 175.872 174.900 0.053 0.000 1.390 13 G CA 0.227 45.368 45.100 0.069 0.000 1.050 13 G HN 0.395 nan 8.290 nan 0.000 0.519 14 M N 0.443 120.084 119.600 0.068 0.000 2.149 14 M HA -0.119 4.364 4.480 0.005 0.000 0.261 14 M C 2.580 178.928 176.300 0.081 0.000 1.064 14 M CA 2.603 57.951 55.300 0.079 0.000 1.102 14 M CB -0.639 32.005 32.600 0.072 0.000 1.369 14 M HN 0.548 nan 8.290 nan 0.000 0.408 15 S N -0.855 114.873 115.700 0.046 0.000 2.377 15 S HA 0.082 4.555 4.470 0.005 0.000 0.223 15 S C 2.215 176.807 174.600 -0.013 0.000 1.030 15 S CA 0.801 59.004 58.200 0.005 0.000 0.970 15 S CB -1.698 61.488 63.200 -0.023 0.000 0.830 15 S HN 0.562 nan 8.310 nan 0.000 0.473 16 G N 2.675 111.474 108.800 -0.001 0.000 2.459 16 G HA2 -0.124 3.839 3.960 0.005 0.000 0.217 16 G HA3 -0.124 3.839 3.960 0.005 0.000 0.217 16 G C 1.426 176.330 174.900 0.007 0.000 1.183 16 G CA 1.137 46.230 45.100 -0.012 0.000 0.776 16 G HN 0.458 nan 8.290 nan 0.000 0.552 17 I N 1.193 121.788 120.570 0.042 0.000 2.208 17 I HA -0.145 4.028 4.170 0.005 0.000 0.245 17 I C 2.961 179.125 176.117 0.079 0.000 1.097 17 I CA 1.712 63.083 61.300 0.118 0.000 1.363 17 I CB -1.088 36.978 38.000 0.110 0.000 1.051 17 I HN 0.286 nan 8.210 nan 0.000 0.413 18 S N 0.463 116.180 115.700 0.029 0.000 2.368 18 S HA -0.114 4.359 4.470 0.005 0.000 0.224 18 S C 2.240 176.739 174.600 -0.169 0.000 1.029 18 S CA 1.369 59.531 58.200 -0.064 0.000 0.988 18 S CB -0.127 63.000 63.200 -0.122 0.000 0.838 18 S HN 0.457 nan 8.310 nan 0.000 0.462 19 A N 1.781 124.522 122.820 -0.133 0.000 1.851 19 A HA 0.124 4.447 4.320 0.005 0.000 0.216 19 A C 2.542 180.016 177.584 -0.183 0.000 1.195 19 A CA 2.104 54.054 52.037 -0.145 0.000 0.622 19 A CB -1.657 17.281 19.000 -0.103 0.000 0.831 19 A HN 0.831 nan 8.150 nan 0.000 0.444 20 A N -0.403 122.328 122.820 -0.149 0.000 1.940 20 A HA -0.231 4.092 4.320 0.005 0.000 0.219 20 A C 2.138 179.409 177.584 -0.522 0.000 1.176 20 A CA 2.296 54.231 52.037 -0.169 0.000 0.631 20 A CB -0.528 18.506 19.000 0.057 0.000 0.814 20 A HN 0.613 nan 8.150 nan 0.000 0.446 21 K N -0.834 119.041 120.400 -0.874 0.000 2.032 21 K HA -0.232 4.091 4.320 0.005 0.000 0.209 21 K C 2.315 178.584 176.600 -0.551 0.000 1.048 21 K CA 1.770 57.324 56.287 -1.223 0.000 0.927 21 K CB -0.148 31.898 32.500 -0.756 0.000 0.712 21 K HN 0.294 nan 8.250 nan 0.000 0.441 22 R N 0.987 121.278 120.500 -0.348 0.000 2.075 22 R HA -0.008 4.335 4.340 0.005 0.000 0.232 22 R C 2.154 178.338 176.300 -0.194 0.000 1.126 22 R CA 1.342 57.308 56.100 -0.224 0.000 0.963 22 R CB -0.693 29.495 30.300 -0.187 0.000 0.858 22 R HN 0.264 nan 8.270 nan 0.000 0.435 23 L N 0.074 121.175 121.223 -0.203 0.000 2.013 23 L HA -0.237 4.106 4.340 0.005 0.000 0.212 23 L C 2.535 179.318 176.870 -0.144 0.000 1.073 23 L CA 1.921 56.663 54.840 -0.164 0.000 0.753 23 L CB -0.700 41.266 42.059 -0.155 0.000 0.890 23 L HN 0.362 nan 8.230 nan 0.000 0.432 24 S N 0.256 115.845 115.700 -0.185 0.000 2.351 24 S HA -0.256 4.217 4.470 0.005 0.000 0.220 24 S C 1.828 176.372 174.600 -0.094 0.000 1.035 24 S CA 1.791 59.917 58.200 -0.123 0.000 1.031 24 S CB -0.380 62.727 63.200 -0.154 0.000 0.928 24 S HN 0.636 nan 8.310 nan 0.000 0.433 25 E N 0.678 120.805 120.200 -0.121 0.000 2.472 25 E HA 0.053 4.406 4.350 0.005 0.000 0.200 25 E C 1.760 178.322 176.600 -0.063 0.000 1.046 25 E CA 0.790 57.144 56.400 -0.076 0.000 0.871 25 E CB -0.300 29.355 29.700 -0.076 0.000 0.806 25 E HN 0.623 nan 8.360 nan 0.000 0.533 26 A N 1.010 123.784 122.820 -0.076 0.000 2.169 26 A HA 0.350 4.673 4.320 0.005 0.000 0.212 26 A C 1.936 179.490 177.584 -0.050 0.000 1.153 26 A CA 0.874 52.873 52.037 -0.063 0.000 0.756 26 A CB -0.129 18.823 19.000 -0.080 0.000 0.813 26 A HN 0.504 nan 8.150 nan 0.000 0.471 27 G N -0.798 107.974 108.800 -0.046 0.000 2.307 27 G HA2 -0.176 3.787 3.960 0.005 0.000 0.210 27 G HA3 -0.176 3.787 3.960 0.005 0.000 0.210 27 G C 0.263 175.143 174.900 -0.033 0.000 1.005 27 G CA -0.098 44.983 45.100 -0.032 0.000 0.634 27 G HN 0.452 nan 8.290 nan 0.000 0.496 28 I N 3.685 124.225 120.570 -0.049 0.000 2.352 28 I HA 0.214 4.386 4.170 0.005 0.000 0.303 28 I C 1.913 178.009 176.117 -0.035 0.000 1.194 28 I CA 0.866 62.138 61.300 -0.046 0.000 1.518 28 I CB 0.373 38.330 38.000 -0.073 0.000 1.489 28 I HN 0.324 nan 8.210 nan 0.000 0.702 29 T N -1.118 113.428 114.554 -0.013 0.000 3.037 29 T HA -0.031 4.322 4.350 0.005 0.000 0.251 29 T C 1.041 175.749 174.700 0.014 0.000 1.079 29 T CA -0.102 62.004 62.100 0.009 0.000 1.067 29 T CB -0.028 68.851 68.868 0.019 0.000 0.948 29 T HN 0.373 nan 8.240 nan 0.000 0.496 30 D N 2.514 122.918 120.400 0.006 0.000 2.662 30 D HA 0.197 4.840 4.640 0.005 0.000 0.228 30 D C -0.162 176.142 176.300 0.007 0.000 1.093 30 D CA -0.228 53.778 54.000 0.009 0.000 1.075 30 D CB -0.778 40.028 40.800 0.010 0.000 1.122 30 D HN 0.525 nan 8.370 nan 0.000 0.475 31 L N -0.069 121.158 121.223 0.007 0.000 2.301 31 L HA 0.743 5.086 4.340 0.005 0.000 0.264 31 L C -0.905 175.959 176.870 -0.010 0.000 1.016 31 L CA -1.479 53.359 54.840 -0.003 0.000 0.821 31 L CB 1.450 43.505 42.059 -0.006 0.000 1.346 31 L HN -0.079 nan 8.230 nan 0.000 0.429 32 L N 1.560 122.761 121.223 -0.037 0.000 2.441 32 L HA 0.645 4.988 4.340 0.005 0.000 0.270 32 L C -1.325 175.480 176.870 -0.109 0.000 0.973 32 L CA -0.155 54.643 54.840 -0.071 0.000 0.842 32 L CB 1.374 43.378 42.059 -0.091 0.000 1.239 32 L HN 0.586 nan 8.230 nan 0.000 0.406 33 I N 6.000 126.513 120.570 -0.096 0.000 2.325 33 I HA 0.311 4.484 4.170 0.005 0.000 0.291 33 I C -0.560 175.459 176.117 -0.163 0.000 1.019 33 I CA -0.237 60.996 61.300 -0.111 0.000 1.302 33 I CB 0.917 38.875 38.000 -0.070 0.000 1.401 33 I HN 0.473 nan 8.210 nan 0.000 0.485 34 L N 6.479 127.582 121.223 -0.200 0.000 2.298 34 L HA 0.474 4.817 4.340 0.005 0.000 0.284 34 L C -0.312 176.430 176.870 -0.212 0.000 1.013 34 L CA -0.482 54.216 54.840 -0.236 0.000 0.824 34 L CB 1.446 43.314 42.059 -0.319 0.000 1.221 34 L HN 0.537 nan 8.230 nan 0.000 0.418 35 E N 2.311 122.384 120.200 -0.212 0.000 2.210 35 E HA 0.535 4.888 4.350 0.005 0.000 0.266 35 E C 0.248 176.654 176.600 -0.325 0.000 0.883 35 E CA -0.312 55.938 56.400 -0.250 0.000 0.761 35 E CB 2.116 31.689 29.700 -0.213 0.000 1.156 35 E HN 0.543 nan 8.360 nan 0.000 0.412 36 A N 3.375 125.899 122.820 -0.493 0.000 1.933 36 A HA -0.006 4.317 4.320 0.005 0.000 0.218 36 A C 1.278 178.508 177.584 -0.590 0.000 1.175 36 A CA 1.795 53.386 52.037 -0.743 0.000 0.628 36 A CB -1.035 17.002 19.000 -1.605 0.000 0.814 36 A HN 0.743 nan 8.150 nan 0.000 0.444 37 T N -1.805 112.444 114.554 -0.509 0.000 2.814 37 T HA 0.328 4.681 4.350 0.005 0.000 0.284 37 T C 0.300 174.874 174.700 -0.210 0.000 0.998 37 T CA 0.073 61.975 62.100 -0.329 0.000 0.935 37 T CB 0.667 69.227 68.868 -0.513 0.000 1.167 37 T HN 0.370 nan 8.240 nan 0.000 0.545 38 D N -0.040 120.331 120.400 -0.049 0.000 2.370 38 D HA 0.047 4.689 4.640 0.005 0.000 0.230 38 D C 0.531 176.938 176.300 0.178 0.000 1.143 38 D CA -0.297 53.750 54.000 0.078 0.000 0.834 38 D CB -0.516 40.377 40.800 0.155 0.000 0.944 38 D HN 0.864 nan 8.370 nan 0.000 0.504 39 H N -1.394 117.709 119.070 0.055 0.000 2.967 39 H HA 0.419 4.977 4.556 0.005 0.000 0.318 39 H C -0.538 174.811 175.328 0.034 0.000 1.375 39 H CA -1.031 55.079 56.048 0.103 0.000 1.132 39 H CB 0.809 30.698 29.762 0.212 0.000 1.848 39 H HN -0.017 nan 8.280 nan 0.000 0.524 40 I N -2.709 117.919 120.570 0.096 0.000 3.204 40 I HA 0.724 4.897 4.170 0.005 0.000 0.313 40 I C 1.145 177.315 176.117 0.089 0.000 1.082 40 I CA -0.183 61.070 61.300 -0.078 0.000 1.033 40 I CB 1.565 39.381 38.000 -0.307 0.000 1.304 40 I HN 0.928 nan 8.210 nan 0.000 0.536 41 G N 0.251 109.073 108.800 0.037 0.000 2.349 41 G HA2 -0.001 3.962 3.960 0.005 0.000 0.213 41 G HA3 -0.001 3.962 3.960 0.005 0.000 0.213 41 G C 1.042 176.073 174.900 0.218 0.000 1.044 41 G CA 0.239 45.432 45.100 0.156 0.000 0.633 41 G HN 2.160 nan 8.290 nan 0.000 0.506 42 G N 0.523 109.497 108.800 0.290 0.000 2.565 42 G HA2 -0.359 3.604 3.960 0.005 0.000 0.295 42 G HA3 -0.359 3.604 3.960 0.005 0.000 0.295 42 G C 0.802 175.922 174.900 0.366 0.000 1.165 42 G CA 1.273 46.608 45.100 0.392 0.000 0.977 42 G HN 1.286 nan 8.290 nan 0.000 0.546 43 R N 0.366 121.001 120.500 0.226 0.000 2.328 43 R HA 0.291 4.634 4.340 0.005 0.000 0.206 43 R C 0.767 177.098 176.300 0.051 0.000 0.990 43 R CA 0.308 56.381 56.100 -0.045 0.000 1.085 43 R CB -0.085 30.072 30.300 -0.239 0.000 0.998 43 R HN 0.393 nan 8.270 nan 0.000 0.484 44 M N 0.547 120.249 119.600 0.170 0.000 2.131 44 M HA 0.164 4.646 4.480 0.005 0.000 0.345 44 M C -1.019 175.478 176.300 0.328 0.000 1.060 44 M CA -0.374 55.017 55.300 0.151 0.000 1.011 44 M CB 1.010 33.595 32.600 -0.025 0.000 1.328 44 M HN -0.053 nan 8.290 nan 0.000 0.396 45 H N 3.083 122.303 119.070 0.251 0.000 2.924 45 H HA 0.368 4.927 4.556 0.005 0.000 0.333 45 H C -1.047 174.387 175.328 0.176 0.000 0.979 45 H CA -0.824 55.362 56.048 0.231 0.000 1.326 45 H CB 1.253 31.191 29.762 0.292 0.000 1.600 45 H HN 0.515 nan 8.280 nan 0.000 0.520 46 K N 3.034 123.297 120.400 -0.228 0.000 2.098 46 K HA 0.581 4.903 4.320 0.005 0.000 0.257 46 K C -0.790 175.563 176.600 -0.411 0.000 0.999 46 K CA -0.572 55.581 56.287 -0.222 0.000 0.924 46 K CB 1.649 34.071 32.500 -0.130 0.000 1.028 46 K HN 0.465 nan 8.250 nan 0.000 0.466 47 T N 0.438 114.848 114.554 -0.241 0.000 2.894 47 T HA 0.164 4.516 4.350 0.005 0.000 0.309 47 T C -1.600 173.010 174.700 -0.150 0.000 1.208 47 T CA -0.896 61.087 62.100 -0.196 0.000 1.016 47 T CB 1.217 70.013 68.868 -0.120 0.000 1.192 47 T HN 0.738 nan 8.240 nan 0.000 0.491 48 N N 3.058 121.693 118.700 -0.108 0.000 2.415 48 N HA 0.189 4.932 4.740 0.005 0.000 0.246 48 N C -1.296 174.186 175.510 -0.046 0.000 1.078 48 N CA -0.131 52.862 53.050 -0.096 0.000 0.942 48 N CB 0.205 38.639 38.487 -0.089 0.000 1.140 48 N HN 0.454 nan 8.380 nan 0.000 0.501 49 F N 4.448 124.244 119.950 -0.256 0.000 2.313 49 F HA 0.411 4.941 4.527 0.004 0.000 0.369 49 F C 0.535 176.223 175.800 -0.187 0.000 1.109 49 F CA -0.842 57.016 58.000 -0.237 0.000 1.132 49 F CB 0.160 38.940 39.000 -0.368 0.000 1.291 49 F HN 0.609 nan 8.300 nan 0.000 0.496 50 A N 4.476 126.916 122.820 -0.632 0.000 2.203 50 A HA 0.154 4.477 4.320 0.005 0.000 0.279 50 A C 1.553 178.918 177.584 -0.365 0.000 1.396 50 A CA 1.459 53.146 52.037 -0.584 0.000 0.747 50 A CB -1.863 16.602 19.000 -0.891 0.000 1.151 50 A HN 2.477 nan 8.150 nan 0.000 0.345 51 G N -1.509 107.153 108.800 -0.231 0.000 2.349 51 G HA2 -0.108 3.855 3.960 0.005 0.000 0.213 51 G HA3 -0.108 3.855 3.960 0.005 0.000 0.213 51 G C 0.342 175.164 174.900 -0.130 0.000 1.044 51 G CA 0.250 45.260 45.100 -0.151 0.000 0.633 51 G HN 2.283 nan 8.290 nan 0.000 0.506 52 I N -1.555 118.911 120.570 -0.173 0.000 2.957 52 I HA 0.745 4.918 4.170 0.005 0.000 0.310 52 I C -0.760 175.234 176.117 -0.205 0.000 1.063 52 I CA -1.574 59.619 61.300 -0.178 0.000 1.033 52 I CB 1.636 39.484 38.000 -0.254 0.000 1.230 52 I HN -0.115 nan 8.210 nan 0.000 0.447 53 N N 2.824 121.421 118.700 -0.172 0.000 2.408 53 N HA 0.461 5.204 4.740 0.005 0.000 0.257 53 N C -0.512 174.861 175.510 -0.229 0.000 1.064 53 N CA -0.243 52.709 53.050 -0.163 0.000 0.952 53 N CB 1.525 39.961 38.487 -0.085 0.000 1.093 53 N HN 0.606 nan 8.380 nan 0.000 0.490 54 V N -0.561 119.162 119.914 -0.319 0.000 3.103 54 V HA 0.607 4.730 4.120 0.005 0.000 0.318 54 V C 0.021 175.995 176.094 -0.200 0.000 1.114 54 V CA -0.924 61.135 62.300 -0.402 0.000 1.020 54 V CB 2.299 33.496 31.823 -1.044 0.000 1.085 54 V HN 0.299 nan 8.190 nan 0.000 0.446 55 E N 1.509 121.700 120.200 -0.015 0.000 2.197 55 E HA 0.449 4.802 4.350 0.005 0.000 0.281 55 E C 0.330 177.122 176.600 0.320 0.000 0.995 55 E CA -0.315 56.169 56.400 0.140 0.000 0.808 55 E CB 2.154 31.936 29.700 0.138 0.000 1.093 55 E HN 0.706 nan 8.360 nan 0.000 0.394 56 L N 1.049 122.486 121.223 0.358 0.000 2.354 56 L HA 0.129 4.472 4.340 0.005 0.000 0.212 56 L C 1.421 178.736 176.870 0.742 0.000 1.091 56 L CA 0.644 55.824 54.840 0.566 0.000 0.828 56 L CB 0.059 42.409 42.059 0.485 0.000 0.973 56 L HN 0.501 nan 8.230 nan 0.000 0.461 57 G N -0.470 108.652 108.800 0.538 0.000 3.410 57 G HA2 0.522 4.485 3.960 0.005 0.000 0.189 57 G HA3 0.522 4.485 3.960 0.005 0.000 0.189 57 G C -0.195 174.824 174.900 0.199 0.000 1.404 57 G CA 0.199 45.408 45.100 0.182 0.000 0.898 57 G HN 0.165 nan 8.290 nan 0.000 0.650 58 A N -0.616 122.293 122.820 0.148 0.000 2.531 58 A HA 0.324 4.646 4.320 0.005 0.000 0.236 58 A C 0.651 178.456 177.584 0.369 0.000 1.062 58 A CA 0.979 53.169 52.037 0.255 0.000 0.760 58 A CB -0.011 19.113 19.000 0.207 0.000 0.995 58 A HN 0.721 nan 8.150 nan 0.000 0.501 59 N N -0.087 118.779 118.700 0.276 0.000 2.218 59 N HA 0.118 4.861 4.740 0.005 0.000 0.224 59 N C -0.438 174.766 175.510 -0.511 0.000 1.248 59 N CA -0.326 52.583 53.050 -0.235 0.000 0.875 59 N CB 0.295 38.421 38.487 -0.603 0.000 1.165 59 N HN 0.772 nan 8.380 nan 0.000 0.485 60 W N 1.530 122.834 121.300 0.006 0.000 2.578 60 W HA 0.510 5.173 4.660 0.004 0.000 0.353 60 W C -0.561 176.021 176.519 0.106 0.000 1.088 60 W CA -0.528 56.840 57.345 0.039 0.000 1.235 60 W CB 1.341 30.906 29.460 0.176 0.000 1.362 60 W HN -0.397 nan 8.180 nan 0.000 0.592 61 V N 2.216 122.344 119.914 0.357 0.000 2.288 61 V HA 0.100 4.222 4.120 0.005 0.000 0.266 61 V C -0.096 176.148 176.094 0.251 0.000 1.048 61 V CA -0.445 62.050 62.300 0.325 0.000 0.842 61 V CB 0.272 32.278 31.823 0.305 0.000 1.064 61 V HN 0.389 nan 8.190 nan 0.000 0.472 62 E N 3.158 123.495 120.200 0.229 0.000 2.229 62 E HA 0.569 4.922 4.350 0.005 0.000 0.283 62 E C 0.683 177.175 176.600 -0.179 0.000 1.030 62 E CA 0.229 56.679 56.400 0.083 0.000 0.836 62 E CB 1.327 31.044 29.700 0.028 0.000 1.068 62 E HN 0.935 nan 8.360 nan 0.000 0.401 63 G N 1.746 110.495 108.800 -0.085 0.000 2.980 63 G HA2 -0.113 3.850 3.960 0.005 0.000 0.255 63 G HA3 -0.113 3.850 3.960 0.005 0.000 0.255 63 G C -0.658 174.161 174.900 -0.135 0.000 1.020 63 G CA -0.545 44.493 45.100 -0.104 0.000 1.230 63 G HN 0.373 nan 8.290 nan 0.000 0.580 64 V N 2.117 121.973 119.914 -0.097 0.000 2.914 64 V HA 0.745 4.868 4.120 0.005 0.000 0.314 64 V C 0.904 176.947 176.094 -0.085 0.000 1.084 64 V CA -0.182 61.944 62.300 -0.290 0.000 0.963 64 V CB 1.951 33.341 31.823 -0.720 0.000 1.025 64 V HN 0.820 nan 8.190 nan 0.000 0.432 65 N N 0.485 119.126 118.700 -0.099 0.000 2.965 65 N HA -0.137 4.606 4.740 0.005 0.000 0.232 65 N C 0.486 176.021 175.510 0.040 0.000 0.913 65 N CA 1.248 54.303 53.050 0.008 0.000 0.981 65 N CB -1.028 37.493 38.487 0.057 0.000 1.077 65 N HN 0.982 nan 8.380 nan 0.000 0.589 66 G N -0.465 108.365 108.800 0.051 0.000 2.582 66 G HA2 0.516 4.479 3.960 0.005 0.000 0.232 66 G HA3 0.516 4.479 3.960 0.005 0.000 0.232 66 G C 1.194 176.132 174.900 0.063 0.000 1.458 66 G CA 0.324 45.461 45.100 0.061 0.000 1.062 66 G HN 0.167 nan 8.290 nan 0.000 0.566 67 G N -0.830 108.000 108.800 0.050 0.000 2.421 67 G HA2 0.020 3.983 3.960 0.005 0.000 0.216 67 G HA3 0.020 3.983 3.960 0.005 0.000 0.216 67 G C 0.809 175.753 174.900 0.073 0.000 1.171 67 G CA 0.645 45.770 45.100 0.043 0.000 0.775 67 G HN 0.441 nan 8.290 nan 0.000 0.543 68 K N -0.519 119.953 120.400 0.120 0.000 2.208 68 K HA 0.467 4.790 4.320 0.005 0.000 0.247 68 K C -1.112 175.674 176.600 0.310 0.000 0.953 68 K CA -1.103 55.307 56.287 0.204 0.000 0.837 68 K CB 2.106 34.738 32.500 0.220 0.000 1.131 68 K HN 0.044 nan 8.250 nan 0.000 0.431 69 M N 2.941 122.656 119.600 0.191 0.000 2.194 69 M HA 0.050 4.532 4.480 0.005 0.000 0.347 69 M C -0.158 175.983 176.300 -0.266 0.000 1.439 69 M CA -0.252 55.072 55.300 0.041 0.000 1.131 69 M CB -0.249 32.370 32.600 0.033 0.000 1.733 69 M HN 0.348 nan 8.290 nan 0.000 0.467 70 N N 7.563 125.894 118.700 -0.615 0.000 2.434 70 N HA 0.044 4.787 4.740 0.005 0.000 0.268 70 N C -1.909 173.270 175.510 -0.551 0.000 1.256 70 N CA -1.146 51.180 53.050 -1.206 0.000 0.914 70 N CB 0.865 38.827 38.487 -0.875 0.000 1.088 70 N HN 0.459 nan 8.380 nan 0.000 0.478 71 P HA -0.172 nan 4.420 nan 0.000 0.216 71 P C 1.535 178.656 177.300 -0.299 0.000 1.150 71 P CA 0.876 63.817 63.100 -0.265 0.000 0.843 71 P CB 0.341 31.966 31.700 -0.126 0.000 0.787 72 I N -1.437 118.956 120.570 -0.295 0.000 2.361 72 I HA -0.185 3.988 4.170 0.005 0.000 0.251 72 I C 2.581 178.678 176.117 -0.033 0.000 1.133 72 I CA 0.758 61.952 61.300 -0.176 0.000 1.413 72 I CB -1.723 36.261 38.000 -0.027 0.000 1.073 72 I HN 0.134 nan 8.210 nan 0.000 0.424 73 W N 3.020 124.170 121.300 -0.250 0.000 2.335 73 W HA -0.181 4.481 4.660 0.004 0.000 0.311 73 W C -0.545 175.854 176.519 -0.200 0.000 1.213 73 W CA 1.403 58.616 57.345 -0.220 0.000 1.274 73 W CB -1.271 28.040 29.460 -0.249 0.000 1.148 73 W HN 0.084 nan 8.180 nan 0.000 0.498 74 P HA -0.258 nan 4.420 nan 0.000 0.214 74 P C 1.633 178.706 177.300 -0.379 0.000 1.163 74 P CA 2.494 65.388 63.100 -0.343 0.000 0.889 74 P CB -0.456 31.132 31.700 -0.186 0.000 0.790 75 I N -1.431 118.953 120.570 -0.311 0.000 2.194 75 I HA -0.239 3.934 4.170 0.005 0.000 0.246 75 I C 2.213 178.116 176.117 -0.357 0.000 1.093 75 I CA 1.501 62.585 61.300 -0.359 0.000 1.355 75 I CB -0.984 36.840 38.000 -0.293 0.000 1.046 75 I HN -0.146 nan 8.210 nan 0.000 0.413 76 V N 0.755 120.471 119.914 -0.329 0.000 2.255 76 V HA -0.220 3.903 4.120 0.005 0.000 0.243 76 V C 2.167 177.937 176.094 -0.539 0.000 1.038 76 V CA 2.261 64.364 62.300 -0.328 0.000 1.008 76 V CB -0.788 30.943 31.823 -0.154 0.000 0.645 76 V HN 0.379 nan 8.190 nan 0.000 0.449 77 N N 0.182 118.322 118.700 -0.933 0.000 2.173 77 N HA -0.108 4.635 4.740 0.005 0.000 0.184 77 N C 1.968 177.158 175.510 -0.532 0.000 1.025 77 N CA 1.745 54.239 53.050 -0.927 0.000 0.852 77 N CB -0.024 37.584 38.487 -1.465 0.000 0.998 77 N HN 0.562 nan 8.380 nan 0.000 0.427 78 S N -2.617 112.801 115.700 -0.470 0.000 2.506 78 S HA 0.134 4.606 4.470 0.005 0.000 0.230 78 S C 1.913 176.363 174.600 -0.251 0.000 1.066 78 S CA 0.407 58.426 58.200 -0.302 0.000 0.940 78 S CB -0.348 62.703 63.200 -0.248 0.000 0.818 78 S HN 0.092 nan 8.310 nan 0.000 0.518 79 T N 3.176 117.555 114.554 -0.292 0.000 2.668 79 T HA 0.201 4.553 4.350 0.005 0.000 0.262 79 T C 1.561 176.094 174.700 -0.279 0.000 1.045 79 T CA 1.316 63.242 62.100 -0.289 0.000 1.152 79 T CB -0.433 68.189 68.868 -0.411 0.000 0.864 79 T HN 0.237 nan 8.240 nan 0.000 0.419 80 L N 0.111 121.148 121.223 -0.311 0.000 2.585 80 L HA 0.247 4.590 4.340 0.005 0.000 0.226 80 L C 0.480 177.246 176.870 -0.174 0.000 1.113 80 L CA 0.053 54.761 54.840 -0.218 0.000 0.876 80 L CB -0.167 41.772 42.059 -0.201 0.000 1.072 80 L HN 0.208 nan 8.230 nan 0.000 0.468 81 K N 1.405 121.675 120.400 -0.217 0.000 3.177 81 K HA -0.193 4.130 4.320 0.005 0.000 0.266 81 K C -0.293 176.207 176.600 -0.167 0.000 0.937 81 K CA 0.439 56.605 56.287 -0.201 0.000 0.702 81 K CB -1.898 30.510 32.500 -0.152 0.000 1.365 81 K HN 0.315 nan 8.250 nan 0.000 0.466 82 L N 0.806 121.925 121.223 -0.173 0.000 2.453 82 L HA 0.123 4.466 4.340 0.005 0.000 0.272 82 L C 1.250 178.035 176.870 -0.141 0.000 1.182 82 L CA -0.120 54.646 54.840 -0.123 0.000 0.858 82 L CB 0.327 42.331 42.059 -0.091 0.000 1.120 82 L HN 0.169 nan 8.230 nan 0.000 0.474 83 R N 3.291 123.720 120.500 -0.117 0.000 2.458 83 R HA 0.065 4.407 4.340 0.005 0.000 0.303 83 R C -0.715 175.463 176.300 -0.204 0.000 1.013 83 R CA 0.151 56.148 56.100 -0.173 0.000 1.026 83 R CB -0.001 30.241 30.300 -0.096 0.000 0.948 83 R HN 0.873 nan 8.270 nan 0.000 0.417 84 N N 2.489 120.972 118.700 -0.360 0.000 2.710 84 N HA 0.364 5.106 4.740 0.005 0.000 0.257 84 N C -1.727 173.557 175.510 -0.378 0.000 1.327 84 N CA -0.793 52.145 53.050 -0.186 0.000 0.861 84 N CB 0.968 39.511 38.487 0.093 0.000 1.532 84 N HN 0.209 nan 8.380 nan 0.000 0.499 85 F N -0.869 119.264 119.950 0.305 0.000 2.569 85 F HA 0.510 5.040 4.527 0.004 0.000 0.312 85 F C 0.620 176.522 175.800 0.170 0.000 1.109 85 F CA -0.918 57.224 58.000 0.236 0.000 0.919 85 F CB 2.127 41.192 39.000 0.108 0.000 1.211 85 F HN 0.378 nan 8.300 nan 0.000 0.446 86 R N 1.696 122.258 120.500 0.103 0.000 2.484 86 R HA 0.245 4.588 4.340 0.005 0.000 0.293 86 R C -0.404 175.879 176.300 -0.028 0.000 1.023 86 R CA 0.078 55.923 56.100 -0.424 0.000 1.037 86 R CB 0.468 30.432 30.300 -0.559 0.000 0.951 86 R HN 0.736 nan 8.270 nan 0.000 0.418 87 S N 2.969 118.721 115.700 0.086 0.000 2.549 87 S HA 0.019 4.492 4.470 0.005 0.000 0.279 87 S C -0.343 174.223 174.600 -0.057 0.000 1.321 87 S CA -0.286 58.011 58.200 0.161 0.000 1.054 87 S CB 0.983 64.404 63.200 0.369 0.000 0.899 87 S HN 0.528 nan 8.310 nan 0.000 0.497 88 D N 1.436 121.774 120.400 -0.103 0.000 2.469 88 D HA 0.292 4.935 4.640 0.005 0.000 0.251 88 D C -0.766 175.508 176.300 -0.045 0.000 1.173 88 D CA -0.622 53.365 54.000 -0.022 0.000 0.882 88 D CB 0.381 41.242 40.800 0.103 0.000 1.129 88 D HN 0.377 nan 8.370 nan 0.000 0.549 89 F N 1.325 121.374 119.950 0.165 0.000 2.641 89 F HA 0.160 4.690 4.527 0.005 0.000 0.302 89 F C 1.719 177.534 175.800 0.024 0.000 1.098 89 F CA -0.457 57.601 58.000 0.096 0.000 1.318 89 F CB 0.503 39.506 39.000 0.005 0.000 1.035 89 F HN 0.232 nan 8.300 nan 0.000 0.551 90 D N -0.326 120.143 120.400 0.116 0.000 2.218 90 D HA -0.186 4.457 4.640 0.005 0.000 0.204 90 D C 1.041 177.172 176.300 -0.281 0.000 0.976 90 D CA 1.515 55.417 54.000 -0.164 0.000 0.853 90 D CB -0.172 40.386 40.800 -0.403 0.000 0.939 90 D HN 0.361 nan 8.370 nan 0.000 0.481 91 Y N 0.251 120.590 120.300 0.064 0.000 2.625 91 Y HA 0.260 4.813 4.550 0.004 0.000 0.285 91 Y C 1.892 177.824 175.900 0.053 0.000 1.168 91 Y CA -0.284 57.846 58.100 0.048 0.000 1.250 91 Y CB -0.202 38.285 38.460 0.044 0.000 1.130 91 Y HN -0.133 nan 8.280 nan 0.000 0.526 92 L N -0.361 120.935 121.223 0.122 0.000 2.083 92 L HA -0.244 4.098 4.340 0.005 0.000 0.209 92 L C 2.580 179.474 176.870 0.039 0.000 1.083 92 L CA 1.176 56.054 54.840 0.063 0.000 0.752 92 L CB -0.441 41.557 42.059 -0.102 0.000 0.899 92 L HN 0.410 nan 8.230 nan 0.000 0.433 93 A N -0.202 122.623 122.820 0.008 0.000 1.917 93 A HA -0.290 4.033 4.320 0.005 0.000 0.219 93 A C 2.120 179.727 177.584 0.038 0.000 1.182 93 A CA 1.874 53.908 52.037 -0.005 0.000 0.633 93 A CB -0.476 18.511 19.000 -0.022 0.000 0.819 93 A HN 0.580 nan 8.150 nan 0.000 0.448 94 Q N -0.731 119.114 119.800 0.075 0.000 2.472 94 Q HA 0.057 4.400 4.340 0.005 0.000 0.208 94 Q C 0.254 176.281 176.000 0.046 0.000 0.958 94 Q CA 0.600 56.445 55.803 0.070 0.000 0.932 94 Q CB 0.059 28.860 28.738 0.105 0.000 1.007 94 Q HN 0.603 nan 8.270 nan 0.000 0.508 95 N N 0.303 119.060 118.700 0.095 0.000 2.351 95 N HA 0.143 4.886 4.740 0.005 0.000 0.254 95 N C -1.151 174.510 175.510 0.251 0.000 1.241 95 N CA 0.113 53.260 53.050 0.163 0.000 0.883 95 N CB 1.692 40.357 38.487 0.297 0.000 1.202 95 N HN -0.067 nan 8.380 nan 0.000 0.512 96 V N 1.800 121.792 119.914 0.131 0.000 2.394 96 V HA 0.306 4.429 4.120 0.005 0.000 0.282 96 V C -0.565 175.671 176.094 0.238 0.000 1.031 96 V CA -0.515 61.925 62.300 0.233 0.000 0.881 96 V CB 0.532 32.421 31.823 0.110 0.000 0.982 96 V HN 0.091 nan 8.190 nan 0.000 0.451 97 Y N 3.303 123.774 120.300 0.285 0.000 2.330 97 Y HA 0.409 4.961 4.550 0.004 0.000 0.336 97 Y C 0.835 176.876 175.900 0.234 0.000 1.036 97 Y CA -0.846 57.389 58.100 0.224 0.000 1.125 97 Y CB 1.108 39.686 38.460 0.197 0.000 1.194 97 Y HN 0.515 nan 8.280 nan 0.000 0.469 98 K N 2.248 122.724 120.400 0.127 0.000 2.436 98 K HA -0.040 4.283 4.320 0.005 0.000 0.275 98 K C 1.033 177.684 176.600 0.085 0.000 0.999 98 K CA 0.041 56.300 56.287 -0.046 0.000 0.980 98 K CB 0.582 32.852 32.500 -0.383 0.000 0.919 98 K HN 0.819 nan 8.250 nan 0.000 0.484 99 E N 1.836 122.036 120.200 0.000 0.000 2.463 99 E HA -0.232 4.121 4.350 0.005 0.000 0.201 99 E C 0.027 176.757 176.600 0.216 0.000 1.045 99 E CA 1.250 57.663 56.400 0.021 0.000 0.872 99 E CB 0.154 29.796 29.700 -0.097 0.000 0.797 99 E HN 0.440 nan 8.360 nan 0.000 0.538 100 D N 0.361 120.828 120.400 0.111 0.000 2.535 100 D HA 0.182 4.825 4.640 0.005 0.000 0.229 100 D C 0.134 176.461 176.300 0.045 0.000 1.238 100 D CA 0.653 54.701 54.000 0.080 0.000 0.824 100 D CB 0.933 41.753 40.800 0.033 0.000 1.045 100 D HN 0.311 nan 8.370 nan 0.000 0.500 101 G N -0.002 108.835 108.800 0.062 0.000 2.722 101 G HA2 -0.062 3.900 3.960 0.005 0.000 0.686 101 G HA3 -0.062 3.900 3.960 0.005 0.000 0.686 101 G C 0.486 175.354 174.900 -0.053 0.000 1.282 101 G CA -0.499 44.610 45.100 0.015 0.000 0.817 101 G HN 0.306 nan 8.290 nan 0.000 0.605 102 G N -0.430 108.316 108.800 -0.090 0.000 2.754 102 G HA2 0.654 4.617 3.960 0.005 0.000 0.210 102 G HA3 0.654 4.617 3.960 0.005 0.000 0.210 102 G C 0.283 175.054 174.900 -0.216 0.000 2.092 102 G CA 0.554 45.605 45.100 -0.082 0.000 0.766 102 G HN 1.496 nan 8.290 nan 0.000 0.745 103 V N 0.330 120.058 119.914 -0.310 0.000 2.713 103 V HA 0.471 4.594 4.120 0.005 0.000 0.307 103 V C -0.687 175.290 176.094 -0.195 0.000 1.052 103 V CA -0.879 61.210 62.300 -0.351 0.000 0.967 103 V CB 1.484 33.062 31.823 -0.408 0.000 1.019 103 V HN 0.368 nan 8.190 nan 0.000 0.459 104 Y N 0.619 120.865 120.300 -0.090 0.000 2.299 104 Y HA 0.223 4.776 4.550 0.004 0.000 0.335 104 Y C 0.739 176.650 175.900 0.019 0.000 1.287 104 Y CA -0.010 58.097 58.100 0.011 0.000 1.424 104 Y CB 0.393 38.919 38.460 0.110 0.000 1.326 104 Y HN 0.683 nan 8.280 nan 0.000 0.567 105 D N 1.100 121.651 120.400 0.253 0.000 2.425 105 D HA -0.060 4.583 4.640 0.005 0.000 0.247 105 D C 1.003 177.413 176.300 0.183 0.000 1.147 105 D CA 0.331 54.432 54.000 0.168 0.000 0.879 105 D CB 0.737 41.630 40.800 0.155 0.000 1.179 105 D HN 0.675 nan 8.370 nan 0.000 0.456 106 E N 2.495 122.757 120.200 0.104 0.000 2.038 106 E HA -0.260 4.093 4.350 0.005 0.000 0.195 106 E C 0.745 177.382 176.600 0.062 0.000 1.000 106 E CA 1.578 58.021 56.400 0.072 0.000 0.803 106 E CB 0.088 29.819 29.700 0.051 0.000 0.750 106 E HN 0.597 nan 8.360 nan 0.000 0.448 107 D N -0.462 119.982 120.400 0.074 0.000 2.133 107 D HA -0.206 4.436 4.640 0.005 0.000 0.195 107 D C 1.629 177.979 176.300 0.084 0.000 0.997 107 D CA 1.459 55.497 54.000 0.063 0.000 0.840 107 D CB -0.384 40.455 40.800 0.066 0.000 0.947 107 D HN 0.291 nan 8.370 nan 0.000 0.452 108 Y N 1.513 121.821 120.300 0.013 0.000 2.049 108 Y HA -0.279 4.274 4.550 0.005 0.000 0.277 108 Y C 2.184 178.071 175.900 -0.022 0.000 1.143 108 Y CA 1.200 59.304 58.100 0.008 0.000 1.115 108 Y CB -0.799 37.685 38.460 0.039 0.000 0.975 108 Y HN -0.137 nan 8.280 nan 0.000 0.487 109 V N 0.819 120.559 119.914 -0.292 0.000 2.282 109 V HA -0.375 3.748 4.120 0.005 0.000 0.249 109 V C 2.451 178.386 176.094 -0.264 0.000 1.057 109 V CA 2.358 64.426 62.300 -0.386 0.000 1.032 109 V CB -1.050 30.672 31.823 -0.169 0.000 0.645 109 V HN 0.460 nan 8.190 nan 0.000 0.447 110 Q N 0.465 120.181 119.800 -0.140 0.000 2.152 110 Q HA -0.238 4.104 4.340 0.005 0.000 0.206 110 Q C 2.098 178.030 176.000 -0.113 0.000 0.985 110 Q CA 1.897 57.640 55.803 -0.101 0.000 0.863 110 Q CB -0.340 28.366 28.738 -0.054 0.000 0.904 110 Q HN 0.611 nan 8.270 nan 0.000 0.422 111 K N -0.752 119.569 120.400 -0.132 0.000 2.155 111 K HA -0.034 4.288 4.320 0.005 0.000 0.203 111 K C 1.945 178.459 176.600 -0.144 0.000 1.052 111 K CA 0.859 57.081 56.287 -0.109 0.000 0.948 111 K CB 0.067 32.528 32.500 -0.065 0.000 0.728 111 K HN 0.117 nan 8.250 nan 0.000 0.448 112 R N 0.928 121.277 120.500 -0.252 0.000 2.090 112 R HA 0.011 4.354 4.340 0.005 0.000 0.228 112 R C 2.222 178.434 176.300 -0.147 0.000 1.110 112 R CA 0.956 56.914 56.100 -0.236 0.000 0.973 112 R CB -0.743 29.321 30.300 -0.393 0.000 0.869 112 R HN 0.256 nan 8.270 nan 0.000 0.440 113 I N 0.958 121.442 120.570 -0.143 0.000 2.202 113 I HA -0.212 3.960 4.170 0.005 0.000 0.242 113 I C 2.147 178.222 176.117 -0.071 0.000 1.091 113 I CA 1.289 62.533 61.300 -0.094 0.000 1.368 113 I CB -0.268 37.675 38.000 -0.095 0.000 1.058 113 I HN 0.171 nan 8.210 nan 0.000 0.410 114 E N 0.674 120.830 120.200 -0.072 0.000 2.058 114 E HA -0.273 4.080 4.350 0.005 0.000 0.194 114 E C 2.159 178.735 176.600 -0.040 0.000 0.997 114 E CA 1.334 57.702 56.400 -0.053 0.000 0.801 114 E CB -0.173 29.498 29.700 -0.048 0.000 0.746 114 E HN 0.312 nan 8.360 nan 0.000 0.450 115 L N 0.714 121.911 121.223 -0.042 0.000 2.012 115 L HA -0.183 4.160 4.340 0.005 0.000 0.210 115 L C 2.235 179.099 176.870 -0.010 0.000 1.073 115 L CA 1.954 56.780 54.840 -0.023 0.000 0.748 115 L CB -0.386 41.657 42.059 -0.026 0.000 0.891 115 L HN 0.075 nan 8.230 nan 0.000 0.431 116 A N -0.812 121.999 122.820 -0.015 0.000 1.933 116 A HA -0.230 4.093 4.320 0.005 0.000 0.218 116 A C 1.949 179.540 177.584 0.012 0.000 1.175 116 A CA 1.980 54.024 52.037 0.012 0.000 0.628 116 A CB -0.775 18.228 19.000 0.006 0.000 0.814 116 A HN 0.555 nan 8.150 nan 0.000 0.444 117 D N -0.037 120.350 120.400 -0.021 0.000 2.149 117 D HA -0.098 4.545 4.640 0.005 0.000 0.201 117 D C 2.469 178.761 176.300 -0.013 0.000 0.972 117 D CA 1.677 55.657 54.000 -0.034 0.000 0.835 117 D CB -0.354 40.414 40.800 -0.054 0.000 0.966 117 D HN 0.590 nan 8.370 nan 0.000 0.476 118 S N 0.084 115.778 115.700 -0.009 0.000 2.406 118 S HA -0.081 4.392 4.470 0.005 0.000 0.228 118 S C 2.245 176.849 174.600 0.007 0.000 1.020 118 S CA 0.564 58.761 58.200 -0.004 0.000 0.965 118 S CB -0.627 62.570 63.200 -0.005 0.000 0.798 118 S HN 0.072 nan 8.310 nan 0.000 0.488 119 V N 2.479 122.403 119.914 0.018 0.000 2.287 119 V HA -0.206 3.917 4.120 0.005 0.000 0.248 119 V C 2.846 178.963 176.094 0.037 0.000 1.053 119 V CA 2.294 64.608 62.300 0.024 0.000 1.027 119 V CB -0.892 30.952 31.823 0.035 0.000 0.646 119 V HN 0.614 nan 8.190 nan 0.000 0.447 120 E N 0.167 120.410 120.200 0.072 0.000 2.051 120 E HA -0.249 4.104 4.350 0.005 0.000 0.192 120 E C 2.232 178.855 176.600 0.038 0.000 0.991 120 E CA 1.534 57.992 56.400 0.098 0.000 0.799 120 E CB -0.113 29.670 29.700 0.139 0.000 0.748 120 E HN 0.707 nan 8.360 nan 0.000 0.449 121 E N 0.148 120.356 120.200 0.013 0.000 2.114 121 E HA -0.251 4.102 4.350 0.005 0.000 0.199 121 E C 2.198 178.794 176.600 -0.006 0.000 1.008 121 E CA 1.494 57.892 56.400 -0.003 0.000 0.810 121 E CB -0.234 29.459 29.700 -0.011 0.000 0.739 121 E HN 0.424 nan 8.360 nan 0.000 0.456 122 M N 0.306 119.903 119.600 -0.005 0.000 2.159 122 M HA -0.104 4.378 4.480 0.005 0.000 0.263 122 M C 2.462 178.749 176.300 -0.022 0.000 1.063 122 M CA 1.501 56.792 55.300 -0.014 0.000 1.110 122 M CB -0.461 32.131 32.600 -0.014 0.000 1.374 122 M HN 0.207 nan 8.290 nan 0.000 0.411 123 G N 0.281 109.072 108.800 -0.015 0.000 2.459 123 G HA2 -0.236 3.726 3.960 0.005 0.000 0.217 123 G HA3 -0.236 3.726 3.960 0.005 0.000 0.217 123 G C 1.262 176.144 174.900 -0.030 0.000 1.183 123 G CA 1.042 46.126 45.100 -0.026 0.000 0.776 123 G HN 0.492 nan 8.290 nan 0.000 0.552 124 E N 0.302 120.493 120.200 -0.015 0.000 2.118 124 E HA -0.121 4.232 4.350 0.005 0.000 0.195 124 E C 2.562 179.142 176.600 -0.032 0.000 0.992 124 E CA 1.042 57.430 56.400 -0.021 0.000 0.804 124 E CB -0.036 29.657 29.700 -0.011 0.000 0.741 124 E HN 0.413 nan 8.360 nan 0.000 0.458 125 K N 0.387 120.769 120.400 -0.030 0.000 2.001 125 K HA -0.134 4.189 4.320 0.005 0.000 0.208 125 K C 2.299 178.873 176.600 -0.044 0.000 1.048 125 K CA 0.872 57.139 56.287 -0.034 0.000 0.932 125 K CB -0.321 32.163 32.500 -0.028 0.000 0.715 125 K HN 0.058 nan 8.250 nan 0.000 0.437 126 L N 1.401 122.595 121.223 -0.049 0.000 2.042 126 L HA -0.196 4.147 4.340 0.005 0.000 0.210 126 L C 2.393 179.219 176.870 -0.073 0.000 1.076 126 L CA 1.800 56.603 54.840 -0.062 0.000 0.749 126 L CB -0.826 41.194 42.059 -0.065 0.000 0.893 126 L HN 0.068 nan 8.230 nan 0.000 0.432 127 S N -0.544 115.113 115.700 -0.071 0.000 2.359 127 S HA -0.219 4.254 4.470 0.005 0.000 0.224 127 S C 2.111 176.664 174.600 -0.078 0.000 1.035 127 S CA 1.362 59.512 58.200 -0.083 0.000 1.018 127 S CB -0.625 62.527 63.200 -0.079 0.000 0.876 127 S HN 0.713 nan 8.310 nan 0.000 0.448 128 A N 0.251 123.033 122.820 -0.064 0.000 2.178 128 A HA -0.044 4.279 4.320 0.005 0.000 0.218 128 A C 2.216 179.767 177.584 -0.055 0.000 1.157 128 A CA 2.032 54.036 52.037 -0.055 0.000 0.689 128 A CB -1.007 17.966 19.000 -0.044 0.000 0.787 128 A HN 0.780 nan 8.150 nan 0.000 0.465 129 T N -2.585 111.928 114.554 -0.069 0.000 3.057 129 T HA 0.345 4.698 4.350 0.005 0.000 0.254 129 T C 0.557 175.181 174.700 -0.128 0.000 1.094 129 T CA -0.220 61.830 62.100 -0.083 0.000 1.088 129 T CB -0.495 68.322 68.868 -0.086 0.000 0.934 129 T HN 0.219 nan 8.240 nan 0.000 0.497 130 L N 2.176 123.325 121.223 -0.124 0.000 2.426 130 L HA 0.313 4.655 4.340 0.005 0.000 0.271 130 L C 0.458 177.277 176.870 -0.086 0.000 1.169 130 L CA -0.760 53.987 54.840 -0.156 0.000 0.836 130 L CB 0.047 42.039 42.059 -0.112 0.000 1.112 130 L HN 0.314 nan 8.230 nan 0.000 0.465 131 H N 1.161 120.213 119.070 -0.031 0.000 2.972 131 H HA -0.020 4.538 4.556 0.004 0.000 0.343 131 H C 0.933 176.248 175.328 -0.021 0.000 1.054 131 H CA 0.091 56.125 56.048 -0.023 0.000 1.412 131 H CB 0.970 30.722 29.762 -0.018 0.000 1.385 131 H HN 0.841 nan 8.280 nan 0.000 0.600 132 A N 2.644 125.539 122.820 0.125 0.000 2.070 132 A HA -0.204 4.119 4.320 0.005 0.000 0.220 132 A C 2.378 180.003 177.584 0.067 0.000 1.159 132 A CA 1.420 53.495 52.037 0.063 0.000 0.656 132 A CB -0.664 18.364 19.000 0.047 0.000 0.800 132 A HN 0.787 nan 8.150 nan 0.000 0.453 133 S N -1.415 114.329 115.700 0.073 0.000 2.382 133 S HA 0.214 4.687 4.470 0.005 0.000 0.228 133 S C 1.664 176.320 174.600 0.093 0.000 1.027 133 S CA 1.656 59.898 58.200 0.071 0.000 0.991 133 S CB -0.604 62.617 63.200 0.034 0.000 0.823 133 S HN 1.925 nan 8.310 nan 0.000 0.469 134 G N 0.968 109.816 108.800 0.081 0.000 2.184 134 G HA2 -0.253 3.710 3.960 0.005 0.000 0.206 134 G HA3 -0.253 3.710 3.960 0.005 0.000 0.206 134 G C 0.743 175.681 174.900 0.063 0.000 0.995 134 G CA 0.428 45.567 45.100 0.065 0.000 0.651 134 G HN 0.557 nan 8.290 nan 0.000 0.511 135 R N 0.930 121.475 120.500 0.076 0.000 2.117 135 R HA -0.097 4.246 4.340 0.005 0.000 0.243 135 R C 1.490 177.820 176.300 0.049 0.000 1.143 135 R CA 2.272 58.413 56.100 0.067 0.000 0.968 135 R CB -0.096 30.254 30.300 0.083 0.000 0.863 135 R HN 0.494 nan 8.270 nan 0.000 0.444 136 D N -1.125 119.296 120.400 0.035 0.000 2.559 136 D HA 0.059 4.702 4.640 0.005 0.000 0.234 136 D C -0.573 175.704 176.300 -0.038 0.000 1.226 136 D CA -0.471 53.523 54.000 -0.010 0.000 0.830 136 D CB -0.035 40.739 40.800 -0.044 0.000 1.028 136 D HN 0.012 nan 8.370 nan 0.000 0.492 137 D N 1.234 121.618 120.400 -0.027 0.000 2.357 137 D HA 0.344 4.987 4.640 0.005 0.000 0.242 137 D C 0.302 176.571 176.300 -0.051 0.000 1.153 137 D CA -0.070 53.898 54.000 -0.053 0.000 0.918 137 D CB 0.728 41.499 40.800 -0.048 0.000 1.181 137 D HN 0.278 nan 8.370 nan 0.000 0.435 138 M N -0.628 118.928 119.600 -0.074 0.000 2.755 138 M HA 0.424 4.906 4.480 0.005 0.000 0.273 138 M C -0.449 175.795 176.300 -0.093 0.000 1.278 138 M CA -1.042 54.215 55.300 -0.072 0.000 0.819 138 M CB 1.494 34.049 32.600 -0.075 0.000 1.694 138 M HN 0.270 nan 8.290 nan 0.000 0.460 139 S N 0.197 115.842 115.700 -0.091 0.000 2.600 139 S HA 0.359 4.831 4.470 0.005 0.000 0.265 139 S C 0.920 175.430 174.600 -0.151 0.000 1.325 139 S CA -0.658 57.472 58.200 -0.116 0.000 1.002 139 S CB 0.488 63.628 63.200 -0.100 0.000 0.921 139 S HN 0.744 nan 8.310 nan 0.000 0.554 140 I N 0.908 121.356 120.570 -0.203 0.000 2.163 140 I HA -0.169 4.004 4.170 0.005 0.000 0.243 140 I C 2.449 178.418 176.117 -0.248 0.000 1.085 140 I CA 1.274 62.406 61.300 -0.279 0.000 1.347 140 I CB -0.550 37.164 38.000 -0.477 0.000 1.044 140 I HN 0.660 nan 8.210 nan 0.000 0.408 141 L N 1.418 122.515 121.223 -0.210 0.000 1.990 141 L HA -0.232 4.111 4.340 0.005 0.000 0.213 141 L C 2.606 179.409 176.870 -0.111 0.000 1.072 141 L CA 2.316 57.069 54.840 -0.146 0.000 0.755 141 L CB -0.908 41.088 42.059 -0.105 0.000 0.889 141 L HN 0.214 nan 8.230 nan 0.000 0.432 142 A N -0.453 122.306 122.820 -0.102 0.000 1.892 142 A HA -0.293 4.029 4.320 0.005 0.000 0.218 142 A C 2.398 179.924 177.584 -0.096 0.000 1.188 142 A CA 2.438 54.423 52.037 -0.087 0.000 0.631 142 A CB -0.864 18.090 19.000 -0.078 0.000 0.822 142 A HN 0.639 nan 8.150 nan 0.000 0.447 143 M N -0.287 119.248 119.600 -0.109 0.000 2.108 143 M HA -0.229 4.254 4.480 0.005 0.000 0.261 143 M C 2.108 178.346 176.300 -0.102 0.000 1.066 143 M CA 2.240 57.476 55.300 -0.106 0.000 1.107 143 M CB -0.994 31.540 32.600 -0.110 0.000 1.356 143 M HN 0.603 nan 8.290 nan 0.000 0.406 144 Q N -0.443 119.294 119.800 -0.105 0.000 2.084 144 Q HA -0.175 4.168 4.340 0.005 0.000 0.202 144 Q C 2.167 178.122 176.000 -0.075 0.000 0.978 144 Q CA 1.662 57.417 55.803 -0.079 0.000 0.844 144 Q CB -0.179 28.513 28.738 -0.077 0.000 0.898 144 Q HN 0.569 nan 8.270 nan 0.000 0.426 145 R N 0.275 120.726 120.500 -0.081 0.000 2.080 145 R HA -0.167 4.175 4.340 0.005 0.000 0.236 145 R C 2.362 178.580 176.300 -0.136 0.000 1.137 145 R CA 1.316 57.368 56.100 -0.081 0.000 0.943 145 R CB -0.678 29.580 30.300 -0.070 0.000 0.846 145 R HN 0.218 nan 8.270 nan 0.000 0.431 146 L N 1.689 122.821 121.223 -0.153 0.000 2.081 146 L HA -0.179 4.164 4.340 0.005 0.000 0.212 146 L C 1.283 177.947 176.870 -0.343 0.000 1.080 146 L CA 1.871 56.577 54.840 -0.223 0.000 0.754 146 L CB -0.777 41.191 42.059 -0.153 0.000 0.893 146 L HN 0.147 nan 8.230 nan 0.000 0.433 147 N N -0.235 118.335 118.700 -0.218 0.000 2.387 147 N HA -0.057 4.686 4.740 0.005 0.000 0.176 147 N C 1.574 177.021 175.510 -0.104 0.000 1.022 147 N CA 1.066 54.017 53.050 -0.164 0.000 0.883 147 N CB 0.040 38.484 38.487 -0.073 0.000 1.019 147 N HN 0.559 nan 8.380 nan 0.000 0.435 148 E N -0.044 120.111 120.200 -0.075 0.000 2.481 148 E HA -0.017 4.335 4.350 0.005 0.000 0.195 148 E C -0.608 176.044 176.600 0.085 0.000 1.047 148 E CA 0.044 56.454 56.400 0.016 0.000 0.867 148 E CB -0.091 29.616 29.700 0.012 0.000 0.858 148 E HN 0.377 nan 8.360 nan 0.000 0.513 149 H N 0.603 119.669 119.070 -0.007 0.000 2.672 149 H HA -0.144 4.415 4.556 0.004 0.000 0.325 149 H C -0.692 174.634 175.328 -0.004 0.000 1.158 149 H CA 0.586 56.630 56.048 -0.006 0.000 1.134 149 H CB -1.093 28.666 29.762 -0.005 0.000 1.553 149 H HN 0.081 nan 8.280 nan 0.000 0.419 150 Q N -0.008 119.816 119.800 0.041 0.000 2.416 150 Q HA 0.243 4.586 4.340 0.005 0.000 0.281 150 Q C -2.062 173.942 176.000 0.007 0.000 1.067 150 Q CA -1.827 53.995 55.803 0.031 0.000 0.809 150 Q CB 2.108 30.861 28.738 0.024 0.000 1.418 150 Q HN 0.112 nan 8.270 nan 0.000 0.411 151 P HA -0.058 nan 4.420 nan 0.000 0.242 151 P C -0.625 176.673 177.300 -0.004 0.000 1.197 151 P CA 0.700 63.801 63.100 0.001 0.000 0.765 151 P CB 0.276 31.980 31.700 0.006 0.000 0.936 152 N N -2.491 116.208 118.700 -0.002 0.000 2.708 152 N HA 0.488 5.230 4.740 0.005 0.000 0.257 152 N C -0.103 175.405 175.510 -0.004 0.000 1.373 152 N CA -0.900 52.148 53.050 -0.003 0.000 0.843 152 N CB 0.501 38.992 38.487 0.007 0.000 1.503 152 N HN -0.185 nan 8.380 nan 0.000 0.504 153 G N -0.871 107.926 108.800 -0.005 0.000 2.574 153 G HA2 0.497 4.459 3.960 0.005 0.000 0.248 153 G HA3 0.497 4.459 3.960 0.005 0.000 0.248 153 G C -2.414 172.498 174.900 0.020 0.000 1.422 153 G CA -1.627 43.472 45.100 -0.001 0.000 1.051 153 G HN 0.536 nan 8.290 nan 0.000 0.560 154 P HA 0.218 nan 4.420 nan 0.000 0.258 154 P C -0.031 177.296 177.300 0.044 0.000 1.172 154 P CA 0.803 63.930 63.100 0.045 0.000 0.762 154 P CB 1.153 32.895 31.700 0.070 0.000 0.764 155 A N 2.455 125.298 122.820 0.037 0.000 2.498 155 A HA 0.229 4.552 4.320 0.005 0.000 0.238 155 A C 0.730 178.335 177.584 0.035 0.000 1.225 155 A CA 0.367 52.425 52.037 0.035 0.000 0.978 155 A CB -0.027 18.991 19.000 0.029 0.000 1.142 155 A HN 0.484 nan 8.150 nan 0.000 0.552 156 T N -3.568 111.008 114.554 0.036 0.000 2.925 156 T HA 0.525 4.878 4.350 0.005 0.000 0.285 156 T C -1.909 172.808 174.700 0.029 0.000 1.021 156 T CA -1.757 60.366 62.100 0.039 0.000 1.042 156 T CB 1.913 70.813 68.868 0.053 0.000 1.037 156 T HN -0.140 nan 8.240 nan 0.000 0.481 157 P HA -0.238 nan 4.420 nan 0.000 0.219 157 P C 1.768 179.053 177.300 -0.025 0.000 1.159 157 P CA 1.161 64.273 63.100 0.020 0.000 0.944 157 P CB -0.249 31.494 31.700 0.072 0.000 0.792 158 V N -0.015 119.848 119.914 -0.085 0.000 2.261 158 V HA -0.229 3.894 4.120 0.005 0.000 0.246 158 V C 2.110 178.131 176.094 -0.121 0.000 1.047 158 V CA 2.281 64.450 62.300 -0.219 0.000 1.015 158 V CB -1.340 30.224 31.823 -0.432 0.000 0.642 158 V HN 0.091 nan 8.190 nan 0.000 0.446 159 D N -0.323 120.034 120.400 -0.072 0.000 2.149 159 D HA -0.171 4.472 4.640 0.005 0.000 0.198 159 D C 2.200 178.516 176.300 0.026 0.000 0.990 159 D CA 1.485 55.467 54.000 -0.029 0.000 0.839 159 D CB -0.172 40.626 40.800 -0.002 0.000 0.948 159 D HN 0.377 nan 8.370 nan 0.000 0.460 160 M N -0.114 119.508 119.600 0.037 0.000 2.064 160 M HA -0.113 4.370 4.480 0.005 0.000 0.260 160 M C 2.468 178.842 176.300 0.123 0.000 1.073 160 M CA 0.774 56.124 55.300 0.083 0.000 1.124 160 M CB -0.500 32.139 32.600 0.065 0.000 1.326 160 M HN -0.121 nan 8.290 nan 0.000 0.410 161 V N 0.510 120.468 119.914 0.074 0.000 2.392 161 V HA -0.210 3.913 4.120 0.005 0.000 0.249 161 V C 2.234 178.424 176.094 0.161 0.000 1.059 161 V CA 1.633 63.995 62.300 0.104 0.000 1.051 161 V CB -0.145 31.705 31.823 0.046 0.000 0.658 161 V HN 0.283 nan 8.190 nan 0.000 0.455 162 V N 0.047 120.018 119.914 0.095 0.000 2.307 162 V HA -0.234 3.889 4.120 0.005 0.000 0.245 162 V C 2.327 178.515 176.094 0.157 0.000 1.045 162 V CA 2.394 64.760 62.300 0.111 0.000 1.024 162 V CB -0.802 31.029 31.823 0.013 0.000 0.651 162 V HN 0.650 nan 8.190 nan 0.000 0.449 163 D N -0.848 119.647 120.400 0.159 0.000 2.092 163 D HA -0.259 4.384 4.640 0.005 0.000 0.193 163 D C 2.034 178.482 176.300 0.247 0.000 0.994 163 D CA 1.744 55.880 54.000 0.228 0.000 0.828 163 D CB -0.298 40.638 40.800 0.227 0.000 0.963 163 D HN 0.505 nan 8.370 nan 0.000 0.450 164 Y N -0.562 119.818 120.300 0.133 0.000 2.165 164 Y HA -0.316 4.236 4.550 0.004 0.000 0.286 164 Y C 2.208 178.166 175.900 0.096 0.000 1.155 164 Y CA 2.104 60.277 58.100 0.123 0.000 1.164 164 Y CB -0.538 37.980 38.460 0.097 0.000 0.978 164 Y HN 0.168 nan 8.280 nan 0.000 0.513 165 Y N 0.771 121.159 120.300 0.145 0.000 2.200 165 Y HA -0.171 4.382 4.550 0.004 0.000 0.290 165 Y C 2.140 177.955 175.900 -0.142 0.000 1.137 165 Y CA 1.940 60.042 58.100 0.005 0.000 1.163 165 Y CB -0.454 37.964 38.460 -0.070 0.000 0.988 165 Y HN -0.027 nan 8.280 nan 0.000 0.518 166 K N -1.125 118.944 120.400 -0.552 0.000 2.155 166 K HA -0.057 4.266 4.320 0.005 0.000 0.203 166 K C 1.121 177.019 176.600 -1.171 0.000 1.052 166 K CA 1.680 57.352 56.287 -1.024 0.000 0.948 166 K CB -0.095 31.821 32.500 -0.974 0.000 0.728 166 K HN 0.363 nan 8.250 nan 0.000 0.448 167 F N -0.562 119.218 119.950 -0.283 0.000 2.423 167 F HA 0.085 4.615 4.527 0.005 0.000 0.269 167 F C 1.613 177.257 175.800 -0.260 0.000 0.880 167 F CA -0.392 57.478 58.000 -0.218 0.000 1.134 167 F CB -0.174 38.809 39.000 -0.027 0.000 1.143 167 F HN -0.192 nan 8.300 nan 0.000 0.802 168 D N 0.078 120.418 120.400 -0.100 0.000 2.133 168 D HA -0.264 4.378 4.640 0.005 0.000 0.195 168 D C 1.699 177.848 176.300 -0.251 0.000 0.997 168 D CA 1.586 55.384 54.000 -0.337 0.000 0.840 168 D CB -0.473 39.667 40.800 -1.099 0.000 0.947 168 D HN 0.253 nan 8.370 nan 0.000 0.452 169 Y N 0.670 120.721 120.300 -0.415 0.000 2.574 169 Y HA -0.086 4.467 4.550 0.004 0.000 0.294 169 Y C 1.862 177.684 175.900 -0.130 0.000 1.142 169 Y CA 0.967 58.974 58.100 -0.155 0.000 1.314 169 Y CB 0.113 38.489 38.460 -0.140 0.000 0.991 169 Y HN -0.102 nan 8.280 nan 0.000 0.555 170 E N -1.170 118.764 120.200 -0.445 0.000 2.206 170 E HA 0.079 4.431 4.350 0.005 0.000 0.195 170 E C 1.085 177.385 176.600 -0.501 0.000 0.935 170 E CA 1.001 56.977 56.400 -0.706 0.000 0.875 170 E CB -0.468 28.562 29.700 -1.117 0.000 0.841 170 E HN 0.380 nan 8.360 nan 0.000 0.477 171 F N -0.371 119.617 119.950 0.062 0.000 2.678 171 F HA 0.453 4.983 4.527 0.005 0.000 0.305 171 F C 1.164 177.118 175.800 0.256 0.000 1.090 171 F CA 0.027 58.121 58.000 0.157 0.000 1.272 171 F CB 0.701 39.761 39.000 0.100 0.000 1.060 171 F HN 0.093 nan 8.300 nan 0.000 0.576 172 A N 0.681 123.708 122.820 0.345 0.000 2.861 172 A HA -0.268 4.054 4.320 0.005 0.000 0.261 172 A C 0.195 177.833 177.584 0.091 0.000 1.351 172 A CA 1.391 53.560 52.037 0.221 0.000 0.904 172 A CB -2.145 16.931 19.000 0.126 0.000 1.076 172 A HN 0.530 nan 8.150 nan 0.000 0.729 173 E N -0.824 119.440 120.200 0.107 0.000 2.366 173 E HA 0.477 4.829 4.350 0.005 0.000 0.278 173 E C -2.954 173.675 176.600 0.048 0.000 0.923 173 E CA -2.197 54.233 56.400 0.051 0.000 0.761 173 E CB 2.528 32.249 29.700 0.035 0.000 1.231 173 E HN 0.217 nan 8.360 nan 0.000 0.443 174 P HA 0.082 nan 4.420 nan 0.000 0.271 174 P C -2.318 174.975 177.300 -0.013 0.000 1.218 174 P CA -1.260 61.853 63.100 0.021 0.000 0.780 174 P CB 0.467 32.187 31.700 0.033 0.000 0.901 175 P HA -0.181 nan 4.420 nan 0.000 0.218 175 P C 1.396 178.597 177.300 -0.165 0.000 1.146 175 P CA 1.785 64.758 63.100 -0.212 0.000 0.820 175 P CB -0.216 31.251 31.700 -0.388 0.000 0.778 176 R N -0.133 120.309 120.500 -0.098 0.000 2.276 176 R HA -0.004 4.338 4.340 0.005 0.000 0.203 176 R C 1.362 177.621 176.300 -0.068 0.000 1.017 176 R CA 1.288 57.340 56.100 -0.080 0.000 1.010 176 R CB -0.937 29.334 30.300 -0.048 0.000 0.900 176 R HN 0.238 nan 8.270 nan 0.000 0.469 177 V N -3.304 116.571 119.914 -0.065 0.000 3.605 177 V HA 0.277 4.399 4.120 0.005 0.000 0.284 177 V C 0.053 176.098 176.094 -0.081 0.000 1.386 177 V CA -0.276 61.987 62.300 -0.061 0.000 1.053 177 V CB 0.362 32.157 31.823 -0.047 0.000 0.857 177 V HN 0.121 nan 8.190 nan 0.000 0.436 178 T N 2.159 116.650 114.554 -0.105 0.000 2.806 178 T HA 0.392 4.745 4.350 0.005 0.000 0.290 178 T C 0.253 174.855 174.700 -0.163 0.000 0.966 178 T CA 0.448 62.461 62.100 -0.146 0.000 1.060 178 T CB 1.311 70.074 68.868 -0.175 0.000 0.927 178 T HN 0.479 nan 8.240 nan 0.000 0.485 179 S N 2.598 118.208 115.700 -0.150 0.000 2.537 179 S HA 0.030 4.503 4.470 0.005 0.000 0.286 179 S C 1.275 175.724 174.600 -0.251 0.000 1.299 179 S CA -0.769 57.323 58.200 -0.179 0.000 1.067 179 S CB -0.009 63.062 63.200 -0.214 0.000 0.864 179 S HN 0.646 nan 8.310 nan 0.000 0.494 180 L N 5.289 126.388 121.223 -0.207 0.000 2.005 180 L HA -0.020 4.323 4.340 0.005 0.000 0.207 180 L C 2.576 179.318 176.870 -0.214 0.000 1.072 180 L CA 2.096 56.821 54.840 -0.192 0.000 0.744 180 L CB -0.944 41.024 42.059 -0.152 0.000 0.895 180 L HN 0.948 nan 8.230 nan 0.000 0.433 181 Q N -0.641 119.019 119.800 -0.234 0.000 2.297 181 Q HA -0.191 4.151 4.340 0.005 0.000 0.208 181 Q C 1.000 176.782 176.000 -0.362 0.000 0.981 181 Q CA 1.623 57.276 55.803 -0.250 0.000 0.876 181 Q CB -0.037 28.563 28.738 -0.229 0.000 0.921 181 Q HN 0.673 nan 8.270 nan 0.000 0.446 182 N N -1.037 117.349 118.700 -0.523 0.000 2.203 182 N HA 0.024 4.767 4.740 0.005 0.000 0.207 182 N C 0.532 175.770 175.510 -0.454 0.000 1.130 182 N CA 0.890 53.510 53.050 -0.717 0.000 0.861 182 N CB 1.163 38.701 38.487 -1.581 0.000 1.005 182 N HN 0.310 nan 8.380 nan 0.000 0.507 183 T N -3.679 110.685 114.554 -0.316 0.000 3.048 183 T HA 0.174 4.527 4.350 0.005 0.000 0.254 183 T C 0.397 175.115 174.700 0.030 0.000 0.942 183 T CA 0.029 62.007 62.100 -0.203 0.000 0.931 183 T CB 0.412 68.983 68.868 -0.495 0.000 1.220 183 T HN -0.212 nan 8.240 nan 0.000 0.503 184 V N 4.842 124.744 119.914 -0.020 0.000 2.326 184 V HA 0.510 4.633 4.120 0.005 0.000 0.281 184 V C -2.551 173.533 176.094 -0.017 0.000 1.015 184 V CA -2.234 60.090 62.300 0.040 0.000 0.823 184 V CB 1.386 33.241 31.823 0.054 0.000 1.009 184 V HN 0.258 nan 8.190 nan 0.000 0.436 185 P HA 0.272 nan 4.420 nan 0.000 0.276 185 P C -0.768 176.570 177.300 0.064 0.000 1.261 185 P CA -0.568 62.559 63.100 0.045 0.000 0.800 185 P CB 1.485 33.198 31.700 0.021 0.000 1.066 186 L N 1.030 122.350 121.223 0.161 0.000 2.264 186 L HA 0.406 4.749 4.340 0.005 0.000 0.289 186 L C 1.608 178.525 176.870 0.079 0.000 1.044 186 L CA -0.291 54.658 54.840 0.181 0.000 0.807 186 L CB 0.325 42.629 42.059 0.408 0.000 1.192 186 L HN 0.530 nan 8.230 nan 0.000 0.425 187 A N 3.330 126.142 122.820 -0.014 0.000 1.971 187 A HA -0.252 4.071 4.320 0.005 0.000 0.222 187 A C 1.980 179.534 177.584 -0.049 0.000 1.182 187 A CA 2.663 54.639 52.037 -0.101 0.000 0.649 187 A CB -0.980 17.884 19.000 -0.227 0.000 0.818 187 A HN 0.857 nan 8.150 nan 0.000 0.458 188 T N -0.686 113.870 114.554 0.004 0.000 2.635 188 T HA -0.167 4.185 4.350 0.005 0.000 0.267 188 T C 1.505 176.019 174.700 -0.310 0.000 1.040 188 T CA 1.898 63.926 62.100 -0.119 0.000 1.156 188 T CB -0.479 68.056 68.868 -0.556 0.000 0.863 188 T HN 0.525 nan 8.240 nan 0.000 0.430 189 F N 0.991 120.916 119.950 -0.041 0.000 2.367 189 F HA 0.053 4.582 4.527 0.004 0.000 0.298 189 F C 2.846 178.608 175.800 -0.064 0.000 1.094 189 F CA 0.230 58.196 58.000 -0.057 0.000 1.409 189 F CB -0.283 38.676 39.000 -0.069 0.000 1.064 189 F HN 0.061 nan 8.300 nan 0.000 0.528 190 S N -0.164 115.580 115.700 0.072 0.000 2.371 190 S HA -0.145 4.328 4.470 0.005 0.000 0.224 190 S C 1.486 176.038 174.600 -0.080 0.000 1.029 190 S CA 1.426 59.624 58.200 -0.004 0.000 0.978 190 S CB -0.178 63.002 63.200 -0.032 0.000 0.833 190 S HN 0.324 nan 8.310 nan 0.000 0.466 191 D N 0.118 120.394 120.400 -0.207 0.000 2.201 191 D HA 0.119 4.761 4.640 0.005 0.000 0.209 191 D C 1.268 177.403 176.300 -0.275 0.000 0.961 191 D CA 0.840 54.627 54.000 -0.355 0.000 0.861 191 D CB -0.199 40.193 40.800 -0.681 0.000 0.997 191 D HN 0.436 nan 8.370 nan 0.000 0.486 192 F N 0.242 120.156 119.950 -0.060 0.000 2.731 192 F HA 0.373 4.902 4.527 0.004 0.000 0.298 192 F C 1.291 177.036 175.800 -0.091 0.000 1.106 192 F CA 0.111 58.033 58.000 -0.131 0.000 1.329 192 F CB 1.067 39.888 39.000 -0.298 0.000 1.100 192 F HN -0.039 nan 8.300 nan 0.000 0.592 193 G N 0.566 109.437 108.800 0.118 0.000 2.459 193 G HA2 -0.150 3.812 3.960 0.005 0.000 0.685 193 G HA3 -0.150 3.812 3.960 0.005 0.000 0.685 193 G C -0.747 174.280 174.900 0.213 0.000 1.303 193 G CA -0.705 44.465 45.100 0.116 0.000 0.907 193 G HN -0.038 nan 8.290 nan 0.000 0.632 194 D N -0.042 120.449 120.400 0.152 0.000 2.323 194 D HA 0.082 4.724 4.640 0.005 0.000 0.209 194 D C 0.696 177.058 176.300 0.104 0.000 0.973 194 D CA 0.627 54.694 54.000 0.111 0.000 0.874 194 D CB 0.138 40.911 40.800 -0.044 0.000 0.930 194 D HN 0.449 nan 8.370 nan 0.000 0.521 195 D N 0.570 121.043 120.400 0.122 0.000 2.372 195 D HA 0.153 4.795 4.640 0.005 0.000 0.243 195 D C 0.453 176.855 176.300 0.170 0.000 1.121 195 D CA -0.014 54.047 54.000 0.102 0.000 0.898 195 D CB 2.182 43.044 40.800 0.103 0.000 1.202 195 D HN -0.098 nan 8.370 nan 0.000 0.428 196 V N -0.223 119.775 119.914 0.140 0.000 2.735 196 V HA 0.569 4.692 4.120 0.005 0.000 0.310 196 V C -1.484 174.789 176.094 0.299 0.000 1.061 196 V CA -0.810 61.655 62.300 0.275 0.000 0.913 196 V CB 1.558 33.492 31.823 0.184 0.000 1.005 196 V HN 0.335 nan 8.190 nan 0.000 0.428 197 Y N 3.448 123.995 120.300 0.411 0.000 2.331 197 Y HA 0.557 5.109 4.550 0.004 0.000 0.334 197 Y C -0.411 175.695 175.900 0.344 0.000 0.960 197 Y CA -0.974 57.345 58.100 0.365 0.000 1.130 197 Y CB 1.982 40.524 38.460 0.137 0.000 1.164 197 Y HN 0.806 nan 8.280 nan 0.000 0.458 198 F N 4.619 124.691 119.950 0.204 0.000 2.434 198 F HA 0.416 4.945 4.527 0.004 0.000 0.358 198 F C -0.256 175.487 175.800 -0.094 0.000 1.136 198 F CA -0.645 57.195 58.000 -0.267 0.000 1.157 198 F CB 0.242 39.160 39.000 -0.135 0.000 1.167 198 F HN 0.181 nan 8.300 nan 0.000 0.539 199 V N 6.402 126.038 119.914 -0.463 0.000 2.479 199 V HA 0.368 4.491 4.120 0.005 0.000 0.281 199 V C 0.448 176.403 176.094 -0.233 0.000 1.031 199 V CA -0.012 62.097 62.300 -0.320 0.000 1.038 199 V CB 0.514 32.010 31.823 -0.544 0.000 0.981 199 V HN 0.880 nan 8.190 nan 0.000 0.478 200 A N 4.309 127.156 122.820 0.045 0.000 3.030 200 A HA 0.510 4.832 4.320 0.005 0.000 0.335 200 A C -0.449 177.210 177.584 0.124 0.000 1.089 200 A CA -0.457 51.678 52.037 0.164 0.000 0.807 200 A CB 0.145 19.286 19.000 0.235 0.000 1.099 200 A HN 0.748 nan 8.150 nan 0.000 0.474 201 D N 0.694 121.141 120.400 0.078 0.000 2.646 201 D HA 0.275 4.917 4.640 0.005 0.000 0.245 201 D C 0.542 176.876 176.300 0.058 0.000 1.099 201 D CA -0.351 53.679 54.000 0.051 0.000 0.849 201 D CB 2.122 42.922 40.800 0.001 0.000 1.448 201 D HN 0.215 nan 8.370 nan 0.000 0.489 202 Q N 2.189 122.018 119.800 0.049 0.000 2.291 202 Q HA -0.049 4.293 4.340 0.005 0.000 0.206 202 Q C 1.748 177.743 176.000 -0.008 0.000 0.976 202 Q CA 1.412 57.231 55.803 0.026 0.000 0.875 202 Q CB 0.124 28.875 28.738 0.021 0.000 0.927 202 Q HN 0.444 nan 8.270 nan 0.000 0.450 203 R N -1.100 119.394 120.500 -0.010 0.000 2.115 203 R HA 0.140 4.483 4.340 0.005 0.000 0.230 203 R C 0.605 176.893 176.300 -0.020 0.000 1.111 203 R CA 0.737 56.818 56.100 -0.030 0.000 0.976 203 R CB -0.112 30.174 30.300 -0.024 0.000 0.870 203 R HN 0.284 nan 8.270 nan 0.000 0.445 204 G N -0.922 107.890 108.800 0.021 0.000 2.663 204 G HA2 -0.300 3.663 3.960 0.005 0.000 0.686 204 G HA3 -0.300 3.663 3.960 0.005 0.000 0.686 204 G C -0.208 174.785 174.900 0.155 0.000 1.246 204 G CA -0.267 44.871 45.100 0.064 0.000 0.795 204 G HN 0.319 nan 8.290 nan 0.000 0.627 205 Y N 0.531 120.846 120.300 0.025 0.000 2.373 205 Y HA -0.101 4.452 4.550 0.005 0.000 0.293 205 Y C 2.759 178.720 175.900 0.102 0.000 1.129 205 Y CA 1.663 59.789 58.100 0.043 0.000 1.226 205 Y CB 0.149 38.626 38.460 0.028 0.000 1.000 205 Y HN 0.813 nan 8.280 nan 0.000 0.549 206 E N 0.299 120.628 120.200 0.215 0.000 2.267 206 E HA -0.238 4.114 4.350 0.005 0.000 0.197 206 E C 2.102 178.912 176.600 0.349 0.000 0.998 206 E CA 0.832 57.381 56.400 0.248 0.000 0.830 206 E CB -0.433 29.481 29.700 0.357 0.000 0.751 206 E HN 0.464 nan 8.360 nan 0.000 0.491 207 A N 1.675 124.645 122.820 0.251 0.000 1.986 207 A HA -0.178 4.145 4.320 0.005 0.000 0.220 207 A C 2.491 180.229 177.584 0.256 0.000 1.171 207 A CA 1.651 53.823 52.037 0.226 0.000 0.640 207 A CB -0.801 18.264 19.000 0.108 0.000 0.811 207 A HN 0.215 nan 8.150 nan 0.000 0.451 208 V N -0.594 119.434 119.914 0.190 0.000 2.295 208 V HA -0.240 3.883 4.120 0.005 0.000 0.246 208 V C 2.537 178.750 176.094 0.200 0.000 1.049 208 V CA 2.013 64.400 62.300 0.145 0.000 1.024 208 V CB -0.943 30.914 31.823 0.056 0.000 0.648 208 V HN 0.388 nan 8.190 nan 0.000 0.447 209 V N -1.187 118.820 119.914 0.156 0.000 2.295 209 V HA -0.279 3.844 4.120 0.005 0.000 0.246 209 V C 2.228 178.376 176.094 0.090 0.000 1.049 209 V CA 2.076 64.439 62.300 0.104 0.000 1.024 209 V CB -0.846 30.993 31.823 0.027 0.000 0.648 209 V HN 0.498 nan 8.190 nan 0.000 0.447 210 Y N -1.014 119.358 120.300 0.120 0.000 2.207 210 Y HA -0.294 4.259 4.550 0.004 0.000 0.287 210 Y C 2.429 178.391 175.900 0.105 0.000 1.156 210 Y CA 2.350 60.508 58.100 0.097 0.000 1.182 210 Y CB -0.613 37.902 38.460 0.091 0.000 0.979 210 Y HN 0.352 nan 8.280 nan 0.000 0.521 211 Y N 0.018 120.425 120.300 0.178 0.000 2.114 211 Y HA -0.246 4.307 4.550 0.005 0.000 0.284 211 Y C 2.003 177.962 175.900 0.099 0.000 1.143 211 Y CA 1.620 59.785 58.100 0.109 0.000 1.135 211 Y CB -0.647 37.857 38.460 0.075 0.000 0.980 211 Y HN 0.019 nan 8.280 nan 0.000 0.499 212 L N -0.021 121.270 121.223 0.112 0.000 2.056 212 L HA -0.182 4.161 4.340 0.005 0.000 0.207 212 L C 2.825 179.768 176.870 0.122 0.000 1.078 212 L CA 1.168 56.057 54.840 0.082 0.000 0.749 212 L CB -0.988 41.219 42.059 0.247 0.000 0.901 212 L HN 0.356 nan 8.230 nan 0.000 0.433 213 A N 0.213 123.069 122.820 0.059 0.000 1.908 213 A HA -0.162 4.160 4.320 0.005 0.000 0.218 213 A C 2.119 179.520 177.584 -0.305 0.000 1.181 213 A CA 1.776 53.737 52.037 -0.127 0.000 0.627 213 A CB -1.202 17.698 19.000 -0.167 0.000 0.818 213 A HN 0.447 nan 8.150 nan 0.000 0.445 214 G N -1.724 106.974 108.800 -0.171 0.000 3.279 214 G HA2 0.220 4.183 3.960 0.005 0.000 0.230 214 G HA3 0.220 4.183 3.960 0.005 0.000 0.230 214 G C 1.026 175.815 174.900 -0.185 0.000 1.230 214 G CA 0.033 45.030 45.100 -0.172 0.000 0.891 214 G HN 0.430 nan 8.290 nan 0.000 0.518 215 Q N -0.560 119.161 119.800 -0.131 0.000 2.391 215 Q HA 0.089 4.432 4.340 0.005 0.000 0.211 215 Q C 1.281 177.341 176.000 0.100 0.000 0.908 215 Q CA 0.648 56.428 55.803 -0.038 0.000 0.920 215 Q CB 0.405 29.151 28.738 0.013 0.000 1.056 215 Q HN 0.930 nan 8.270 nan 0.000 0.523 216 Y N -3.378 116.875 120.300 -0.079 0.000 2.563 216 Y HA 0.422 4.975 4.550 0.004 0.000 0.273 216 Y C 0.131 176.003 175.900 -0.046 0.000 1.034 216 Y CA -0.482 57.585 58.100 -0.055 0.000 1.217 216 Y CB 0.316 38.746 38.460 -0.050 0.000 1.380 216 Y HN -0.244 nan 8.280 nan 0.000 0.568 217 L N 2.967 123.859 121.223 -0.552 0.000 2.309 217 L HA 0.421 4.764 4.340 0.005 0.000 0.282 217 L C -0.139 176.612 176.870 -0.199 0.000 1.036 217 L CA -1.188 53.413 54.840 -0.398 0.000 0.806 217 L CB 1.494 43.246 42.059 -0.512 0.000 1.220 217 L HN -0.006 nan 8.230 nan 0.000 0.429 218 K N 2.360 122.686 120.400 -0.124 0.000 2.484 218 K HA 0.131 4.453 4.320 0.005 0.000 0.280 218 K C -0.385 176.175 176.600 -0.067 0.000 1.013 218 K CA 0.148 56.391 56.287 -0.074 0.000 1.029 218 K CB 0.475 32.946 32.500 -0.049 0.000 0.902 218 K HN 0.672 nan 8.250 nan 0.000 0.481 219 T N 1.101 115.626 114.554 -0.047 0.000 2.876 219 T HA 0.242 4.595 4.350 0.005 0.000 0.289 219 T C -0.720 173.971 174.700 -0.015 0.000 1.014 219 T CA -1.096 60.987 62.100 -0.028 0.000 0.986 219 T CB 1.272 70.127 68.868 -0.022 0.000 1.021 219 T HN 0.598 nan 8.240 nan 0.000 0.458 220 D N 1.606 122.003 120.400 -0.006 0.000 2.412 220 D HA 0.077 4.719 4.640 0.005 0.000 0.257 220 D C 0.733 177.033 176.300 -0.001 0.000 1.217 220 D CA 0.062 54.061 54.000 -0.003 0.000 0.897 220 D CB 0.497 41.298 40.800 0.002 0.000 1.132 220 D HN 0.427 nan 8.370 nan 0.000 0.493 221 D N 3.471 123.870 120.400 -0.002 0.000 2.178 221 D HA -0.132 4.510 4.640 0.005 0.000 0.201 221 D C 1.432 177.732 176.300 0.001 0.000 0.980 221 D CA 1.032 55.032 54.000 -0.001 0.000 0.842 221 D CB 0.259 41.058 40.800 -0.002 0.000 0.948 221 D HN 0.519 nan 8.370 nan 0.000 0.472 222 K N 0.410 120.810 120.400 0.000 0.000 1.980 222 K HA -0.037 4.286 4.320 0.005 0.000 0.208 222 K C 2.282 178.882 176.600 0.001 0.000 1.043 222 K CA 1.359 57.647 56.287 0.001 0.000 0.938 222 K CB -0.076 32.425 32.500 0.000 0.000 0.724 222 K HN 0.070 nan 8.250 nan 0.000 0.438 223 S N -0.952 114.749 115.700 0.002 0.000 2.503 223 S HA 0.132 4.605 4.470 0.005 0.000 0.217 223 S C 1.527 176.129 174.600 0.004 0.000 0.999 223 S CA 0.557 58.759 58.200 0.003 0.000 0.914 223 S CB 0.602 63.804 63.200 0.005 0.000 0.782 223 S HN 0.522 nan 8.310 nan 0.000 0.520 224 G N 1.325 110.129 108.800 0.007 0.000 2.217 224 G HA2 -0.254 3.709 3.960 0.005 0.000 0.246 224 G HA3 -0.254 3.709 3.960 0.005 0.000 0.246 224 G C -0.036 174.880 174.900 0.027 0.000 0.990 224 G CA 0.153 45.261 45.100 0.013 0.000 0.627 224 G HN 0.601 nan 8.290 nan 0.000 0.522 225 K N 0.573 120.989 120.400 0.028 0.000 2.326 225 K HA 0.484 4.807 4.320 0.005 0.000 0.275 225 K C 0.767 177.388 176.600 0.035 0.000 1.018 225 K CA -0.525 55.791 56.287 0.048 0.000 0.962 225 K CB 1.199 33.725 32.500 0.043 0.000 0.953 225 K HN 0.297 nan 8.250 nan 0.000 0.475 226 I N 3.048 123.646 120.570 0.047 0.000 2.662 226 I HA -0.138 4.034 4.170 0.005 0.000 0.285 226 I C 1.196 177.306 176.117 -0.011 0.000 1.161 226 I CA 0.150 61.447 61.300 -0.005 0.000 1.415 226 I CB 0.296 38.276 38.000 -0.033 0.000 1.385 226 I HN 0.486 nan 8.210 nan 0.000 0.552 227 V N 1.039 120.937 119.914 -0.026 0.000 3.380 227 V HA 0.212 4.335 4.120 0.005 0.000 0.307 227 V C 0.573 176.649 176.094 -0.031 0.000 1.434 227 V CA -0.372 61.916 62.300 -0.020 0.000 1.075 227 V CB 0.081 31.897 31.823 -0.012 0.000 0.954 227 V HN 0.686 nan 8.190 nan 0.000 0.444 228 D N 3.519 123.888 120.400 -0.052 0.000 2.417 228 D HA 0.152 4.794 4.640 0.005 0.000 0.250 228 D C -1.194 175.080 176.300 -0.044 0.000 1.166 228 D CA -1.297 52.669 54.000 -0.057 0.000 0.881 228 D CB 2.141 42.884 40.800 -0.095 0.000 1.164 228 D HN 0.201 nan 8.370 nan 0.000 0.467 229 P HA -0.088 nan 4.420 nan 0.000 0.226 229 P C 0.950 178.239 177.300 -0.018 0.000 1.146 229 P CA 0.712 63.803 63.100 -0.016 0.000 0.773 229 P CB 0.309 32.006 31.700 -0.005 0.000 0.772 230 R N -1.108 119.374 120.500 -0.030 0.000 2.153 230 R HA 0.069 4.412 4.340 0.005 0.000 0.218 230 R C 0.873 177.141 176.300 -0.052 0.000 1.072 230 R CA -0.037 56.044 56.100 -0.031 0.000 0.990 230 R CB -0.400 29.889 30.300 -0.018 0.000 0.889 230 R HN 0.163 nan 8.270 nan 0.000 0.452 231 L N 1.627 122.810 121.223 -0.067 0.000 2.305 231 L HA 0.138 4.481 4.340 0.005 0.000 0.281 231 L C -0.898 175.931 176.870 -0.069 0.000 1.085 231 L CA 0.335 55.127 54.840 -0.080 0.000 0.813 231 L CB 1.294 43.295 42.059 -0.096 0.000 1.157 231 L HN -0.046 nan 8.230 nan 0.000 0.436 232 Q N 6.463 126.211 119.800 -0.086 0.000 2.695 232 Q HA 0.375 4.718 4.340 0.005 0.000 0.246 232 Q C -0.924 175.019 176.000 -0.095 0.000 0.961 232 Q CA -0.273 55.485 55.803 -0.076 0.000 0.708 232 Q CB 1.462 30.153 28.738 -0.079 0.000 1.282 232 Q HN 0.689 nan 8.270 nan 0.000 0.482 233 L N 1.085 122.262 121.223 -0.076 0.000 2.476 233 L HA 0.261 4.604 4.340 0.005 0.000 0.255 233 L C 0.892 177.713 176.870 -0.083 0.000 1.218 233 L CA -0.500 54.284 54.840 -0.092 0.000 0.819 233 L CB 0.206 42.231 42.059 -0.058 0.000 1.119 233 L HN 0.598 nan 8.230 nan 0.000 0.485 234 N N 0.168 118.803 118.700 -0.107 0.000 2.740 234 N HA -0.153 4.590 4.740 0.005 0.000 0.248 234 N C -0.848 174.613 175.510 -0.083 0.000 1.062 234 N CA 0.879 53.878 53.050 -0.084 0.000 0.704 234 N CB -0.769 37.702 38.487 -0.027 0.000 0.968 234 N HN 0.494 nan 8.380 nan 0.000 0.547 235 K N 0.836 121.154 120.400 -0.137 0.000 2.521 235 K HA 0.365 4.687 4.320 0.005 0.000 0.248 235 K C -0.339 176.155 176.600 -0.178 0.000 0.978 235 K CA -0.454 55.762 56.287 -0.118 0.000 0.947 235 K CB 1.802 34.221 32.500 -0.135 0.000 1.165 235 K HN -0.115 nan 8.250 nan 0.000 0.445 236 V N 4.023 123.861 119.914 -0.127 0.000 2.304 236 V HA 0.110 4.233 4.120 0.005 0.000 0.262 236 V C 0.543 176.589 176.094 -0.079 0.000 1.061 236 V CA -0.930 61.289 62.300 -0.135 0.000 0.872 236 V CB 0.974 32.788 31.823 -0.014 0.000 1.077 236 V HN 0.333 nan 8.190 nan 0.000 0.480 237 V N 7.246 127.089 119.914 -0.118 0.000 2.617 237 V HA 0.133 4.255 4.120 0.005 0.000 0.304 237 V C 1.271 177.314 176.094 -0.085 0.000 1.040 237 V CA 0.311 62.549 62.300 -0.104 0.000 1.149 237 V CB 0.498 32.234 31.823 -0.145 0.000 0.914 237 V HN 0.813 nan 8.190 nan 0.000 0.487 238 R N 2.401 122.855 120.500 -0.077 0.000 2.513 238 R HA 0.331 4.674 4.340 0.005 0.000 0.245 238 R C 0.332 176.567 176.300 -0.108 0.000 0.908 238 R CA -0.005 56.053 56.100 -0.070 0.000 1.023 238 R CB 0.855 31.137 30.300 -0.030 0.000 1.338 238 R HN 0.832 nan 8.270 nan 0.000 0.575 239 E N 0.462 120.588 120.200 -0.124 0.000 2.321 239 E HA 0.441 4.794 4.350 0.005 0.000 0.278 239 E C -1.340 175.158 176.600 -0.171 0.000 0.902 239 E CA -0.461 55.853 56.400 -0.145 0.000 0.758 239 E CB 1.971 31.630 29.700 -0.068 0.000 1.213 239 E HN -0.068 nan 8.360 nan 0.000 0.426 240 I N 4.071 124.495 120.570 -0.243 0.000 2.420 240 I HA 0.294 4.467 4.170 0.005 0.000 0.282 240 I C -0.359 175.818 176.117 0.099 0.000 1.019 240 I CA -0.627 60.599 61.300 -0.123 0.000 1.130 240 I CB 1.435 39.280 38.000 -0.258 0.000 1.262 240 I HN 0.233 nan 8.210 nan 0.000 0.454 241 K N 6.673 127.132 120.400 0.098 0.000 2.258 241 K HA 0.399 4.722 4.320 0.005 0.000 0.284 241 K C -1.274 175.449 176.600 0.205 0.000 1.051 241 K CA -0.400 55.953 56.287 0.111 0.000 0.923 241 K CB 1.087 33.604 32.500 0.027 0.000 1.046 241 K HN 0.482 nan 8.250 nan 0.000 0.474 242 Y N -0.896 119.431 120.300 0.044 0.000 2.442 242 Y HA 0.574 5.126 4.550 0.005 0.000 0.344 242 Y C -0.553 175.360 175.900 0.021 0.000 0.976 242 Y CA -1.055 57.066 58.100 0.034 0.000 1.040 242 Y CB 1.780 40.278 38.460 0.063 0.000 1.228 242 Y HN 0.433 nan 8.280 nan 0.000 0.451 243 S N 2.986 118.716 115.700 0.050 0.000 2.595 243 S HA 0.553 5.026 4.470 0.005 0.000 0.281 243 S C -2.352 172.267 174.600 0.032 0.000 1.117 243 S CA -1.699 56.495 58.200 -0.010 0.000 0.873 243 S CB 1.837 65.017 63.200 -0.033 0.000 1.108 243 S HN 0.481 nan 8.310 nan 0.000 0.477 244 P HA -0.020 nan 4.420 nan 0.000 0.217 244 P C 1.565 178.863 177.300 -0.004 0.000 1.148 244 P CA 1.883 64.999 63.100 0.028 0.000 0.828 244 P CB -0.543 31.170 31.700 0.023 0.000 0.783 245 G N -0.680 108.111 108.800 -0.015 0.000 2.480 245 G HA2 0.119 4.082 3.960 0.005 0.000 0.216 245 G HA3 0.119 4.082 3.960 0.005 0.000 0.216 245 G C 0.819 175.681 174.900 -0.062 0.000 1.200 245 G CA 1.190 46.270 45.100 -0.033 0.000 0.782 245 G HN 0.650 nan 8.290 nan 0.000 0.554 246 G N -2.094 106.675 108.800 -0.052 0.000 2.348 246 G HA2 0.514 4.476 3.960 0.005 0.000 0.296 246 G HA3 0.514 4.476 3.960 0.005 0.000 0.296 246 G C -1.493 173.396 174.900 -0.019 0.000 1.258 246 G CA 0.130 45.179 45.100 -0.086 0.000 0.868 246 G HN 1.175 nan 8.290 nan 0.000 0.488 247 V N -2.218 117.684 119.914 -0.021 0.000 2.628 247 V HA 0.901 5.024 4.120 0.005 0.000 0.306 247 V C -0.368 175.745 176.094 0.031 0.000 1.045 247 V CA -0.495 61.828 62.300 0.039 0.000 0.905 247 V CB 1.525 33.377 31.823 0.048 0.000 0.997 247 V HN 0.852 nan 8.190 nan 0.000 0.436 248 T N 4.259 118.839 114.554 0.044 0.000 2.779 248 T HA 0.635 4.988 4.350 0.005 0.000 0.280 248 T C -0.446 174.280 174.700 0.044 0.000 0.987 248 T CA -0.279 61.845 62.100 0.040 0.000 0.966 248 T CB 1.401 70.282 68.868 0.021 0.000 0.933 248 T HN 0.741 nan 8.240 nan 0.000 0.442 249 V N 4.943 124.900 119.914 0.071 0.000 2.384 249 V HA 0.453 4.576 4.120 0.005 0.000 0.287 249 V C 0.001 176.170 176.094 0.125 0.000 1.020 249 V CA -0.798 61.534 62.300 0.054 0.000 0.850 249 V CB 1.435 33.261 31.823 0.006 0.000 0.987 249 V HN 0.713 nan 8.190 nan 0.000 0.436 250 K N 2.852 123.284 120.400 0.053 0.000 2.221 250 K HA 0.701 5.024 4.320 0.005 0.000 0.258 250 K C -0.131 176.496 176.600 0.044 0.000 0.944 250 K CA -0.512 55.813 56.287 0.064 0.000 0.823 250 K CB 2.186 34.695 32.500 0.014 0.000 1.113 250 K HN 0.847 nan 8.250 nan 0.000 0.431 251 T N -1.592 113.012 114.554 0.082 0.000 2.912 251 T HA 0.237 4.590 4.350 0.005 0.000 0.288 251 T C 0.916 175.636 174.700 0.032 0.000 1.030 251 T CA -0.855 61.275 62.100 0.049 0.000 1.020 251 T CB 1.627 70.548 68.868 0.089 0.000 1.056 251 T HN 0.569 nan 8.240 nan 0.000 0.480 252 E N 0.674 120.884 120.200 0.017 0.000 2.233 252 E HA -0.204 4.149 4.350 0.005 0.000 0.199 252 E C 0.848 177.458 176.600 0.018 0.000 1.004 252 E CA 1.638 58.049 56.400 0.019 0.000 0.819 252 E CB -0.039 29.680 29.700 0.031 0.000 0.738 252 E HN 0.839 nan 8.360 nan 0.000 0.478 253 D N -0.623 119.790 120.400 0.022 0.000 2.400 253 D HA -0.048 4.595 4.640 0.005 0.000 0.243 253 D C 0.092 176.396 176.300 0.007 0.000 1.184 253 D CA -0.045 53.965 54.000 0.017 0.000 0.853 253 D CB -0.175 40.638 40.800 0.021 0.000 0.944 253 D HN -0.050 nan 8.370 nan 0.000 0.501 254 N N -1.016 117.687 118.700 0.004 0.000 2.900 254 N HA -0.189 4.554 4.740 0.005 0.000 0.240 254 N C -0.792 174.696 175.510 -0.038 0.000 0.953 254 N CA 0.907 53.948 53.050 -0.014 0.000 0.950 254 N CB -1.620 36.854 38.487 -0.021 0.000 1.102 254 N HN 0.228 nan 8.380 nan 0.000 0.593 255 S N -0.179 115.506 115.700 -0.026 0.000 2.568 255 S HA 0.361 4.833 4.470 0.005 0.000 0.282 255 S C 0.374 174.899 174.600 -0.125 0.000 1.338 255 S CA -0.197 57.928 58.200 -0.125 0.000 1.045 255 S CB 1.678 64.858 63.200 -0.033 0.000 0.873 255 S HN 0.126 nan 8.310 nan 0.000 0.516 256 V N 3.618 123.343 119.914 -0.315 0.000 2.577 256 V HA 0.450 4.573 4.120 0.005 0.000 0.303 256 V C -1.325 174.571 176.094 -0.331 0.000 1.042 256 V CA -0.716 61.479 62.300 -0.175 0.000 0.872 256 V CB 0.986 32.740 31.823 -0.114 0.000 0.998 256 V HN 0.809 nan 8.190 nan 0.000 0.423 257 Y N 1.226 121.505 120.300 -0.035 0.000 2.549 257 Y HA 0.745 5.298 4.550 0.005 0.000 0.339 257 Y C 0.543 176.425 175.900 -0.031 0.000 1.053 257 Y CA -0.750 57.330 58.100 -0.033 0.000 1.105 257 Y CB 2.423 40.861 38.460 -0.037 0.000 1.258 257 Y HN 0.535 nan 8.280 nan 0.000 0.478 258 S N 0.788 116.566 115.700 0.130 0.000 2.538 258 S HA 0.917 5.390 4.470 0.005 0.000 0.288 258 S C -1.126 173.504 174.600 0.050 0.000 1.108 258 S CA -0.693 57.542 58.200 0.058 0.000 0.971 258 S CB 1.620 64.830 63.200 0.017 0.000 1.041 258 S HN 0.803 nan 8.310 nan 0.000 0.483 259 A N 1.513 124.341 122.820 0.014 0.000 2.609 259 A HA 0.625 4.948 4.320 0.005 0.000 0.291 259 A C -0.004 177.537 177.584 -0.072 0.000 1.096 259 A CA -0.654 51.378 52.037 -0.007 0.000 0.684 259 A CB 0.714 19.719 19.000 0.008 0.000 1.282 259 A HN 0.661 nan 8.150 nan 0.000 0.412 260 D N -0.633 119.705 120.400 -0.104 0.000 2.144 260 D HA -0.001 4.641 4.640 0.005 0.000 0.200 260 D C -0.432 175.484 176.300 -0.640 0.000 0.978 260 D CA 2.224 56.026 54.000 -0.330 0.000 0.833 260 D CB 0.022 40.693 40.800 -0.215 0.000 0.961 260 D HN 0.514 nan 8.370 nan 0.000 0.470 261 Y N -1.234 119.043 120.300 -0.038 0.000 2.588 261 Y HA 0.423 4.976 4.550 0.005 0.000 0.343 261 Y C -0.474 175.387 175.900 -0.064 0.000 1.065 261 Y CA -1.072 56.996 58.100 -0.053 0.000 1.038 261 Y CB 2.276 40.645 38.460 -0.152 0.000 1.297 261 Y HN -0.377 nan 8.280 nan 0.000 0.467 262 V N 3.738 123.717 119.914 0.109 0.000 2.487 262 V HA 0.589 4.712 4.120 0.005 0.000 0.298 262 V C -1.177 174.893 176.094 -0.039 0.000 1.028 262 V CA -0.765 61.536 62.300 0.002 0.000 0.860 262 V CB 1.493 33.297 31.823 -0.031 0.000 0.991 262 V HN 0.775 nan 8.190 nan 0.000 0.427 263 M N 8.144 127.698 119.600 -0.075 0.000 2.061 263 M HA 0.543 5.026 4.480 0.005 0.000 0.346 263 M C -1.205 175.024 176.300 -0.118 0.000 1.112 263 M CA 0.032 55.275 55.300 -0.096 0.000 1.021 263 M CB 1.127 33.674 32.600 -0.088 0.000 1.530 263 M HN 0.398 nan 8.290 nan 0.000 0.437 264 V N 4.916 124.719 119.914 -0.184 0.000 2.364 264 V HA 0.377 4.500 4.120 0.005 0.000 0.272 264 V C 0.650 176.762 176.094 0.031 0.000 1.036 264 V CA 0.071 62.311 62.300 -0.100 0.000 0.880 264 V CB 0.659 32.398 31.823 -0.140 0.000 0.991 264 V HN 1.004 nan 8.190 nan 0.000 0.460 265 S N 3.267 118.988 115.700 0.035 0.000 2.559 265 S HA 0.360 4.833 4.470 0.005 0.000 0.226 265 S C 0.874 175.548 174.600 0.124 0.000 1.000 265 S CA 0.291 58.530 58.200 0.066 0.000 0.948 265 S CB 0.330 63.536 63.200 0.010 0.000 0.870 265 S HN 0.973 nan 8.310 nan 0.000 0.497 266 A N 2.619 125.507 122.820 0.113 0.000 2.507 266 A HA 0.525 4.847 4.320 0.005 0.000 0.235 266 A C 0.901 178.617 177.584 0.220 0.000 1.070 266 A CA 0.254 52.355 52.037 0.107 0.000 0.768 266 A CB -0.230 18.800 19.000 0.049 0.000 1.011 266 A HN 1.069 nan 8.150 nan 0.000 0.502 267 S N 1.189 117.004 115.700 0.192 0.000 2.580 267 S HA 0.057 4.530 4.470 0.005 0.000 0.261 267 S C 1.086 175.674 174.600 -0.020 0.000 1.366 267 S CA 0.353 58.691 58.200 0.229 0.000 0.996 267 S CB 0.158 63.505 63.200 0.244 0.000 0.902 267 S HN 1.406 nan 8.310 nan 0.000 0.566 268 L N 2.525 123.622 121.223 -0.211 0.000 2.131 268 L HA 0.161 4.504 4.340 0.005 0.000 0.210 268 L C 2.335 179.109 176.870 -0.160 0.000 1.092 268 L CA 2.404 57.000 54.840 -0.407 0.000 0.759 268 L CB -1.492 40.391 42.059 -0.293 0.000 0.903 268 L HN 0.971 nan 8.230 nan 0.000 0.435 269 G N -0.967 107.827 108.800 -0.010 0.000 2.421 269 G HA2 -0.209 3.754 3.960 0.005 0.000 0.216 269 G HA3 -0.209 3.754 3.960 0.005 0.000 0.216 269 G C 1.526 176.437 174.900 0.020 0.000 1.171 269 G CA 1.096 46.224 45.100 0.046 0.000 0.775 269 G HN 0.318 nan 8.290 nan 0.000 0.543 270 V N 1.051 120.984 119.914 0.032 0.000 2.324 270 V HA -0.187 3.936 4.120 0.005 0.000 0.250 270 V C 2.932 179.033 176.094 0.012 0.000 1.060 270 V CA 1.643 63.961 62.300 0.029 0.000 1.042 270 V CB -0.513 31.335 31.823 0.042 0.000 0.650 270 V HN 0.344 nan 8.190 nan 0.000 0.450 271 L N -0.742 120.460 121.223 -0.035 0.000 2.083 271 L HA -0.247 4.096 4.340 0.005 0.000 0.209 271 L C 2.631 179.401 176.870 -0.167 0.000 1.083 271 L CA 1.641 56.442 54.840 -0.065 0.000 0.752 271 L CB -0.479 41.471 42.059 -0.182 0.000 0.899 271 L HN 0.372 nan 8.230 nan 0.000 0.433 272 Q N -0.571 119.094 119.800 -0.225 0.000 2.297 272 Q HA -0.058 4.285 4.340 0.005 0.000 0.204 272 Q C 1.310 177.343 176.000 0.055 0.000 0.962 272 Q CA 0.777 56.399 55.803 -0.302 0.000 0.879 272 Q CB 0.159 28.778 28.738 -0.198 0.000 0.947 272 Q HN 0.587 nan 8.270 nan 0.000 0.462 273 S N -0.340 115.391 115.700 0.052 0.000 2.646 273 S HA 0.108 4.581 4.470 0.005 0.000 0.273 273 S C 0.397 175.054 174.600 0.096 0.000 1.168 273 S CA -0.641 57.609 58.200 0.083 0.000 1.013 273 S CB 0.616 63.836 63.200 0.032 0.000 1.098 273 S HN -0.039 nan 8.310 nan 0.000 0.544 274 D N -0.318 120.122 120.400 0.066 0.000 2.349 274 D HA 0.186 4.828 4.640 0.005 0.000 0.214 274 D C 1.416 177.735 176.300 0.032 0.000 1.063 274 D CA -0.108 53.929 54.000 0.062 0.000 0.847 274 D CB -0.132 40.696 40.800 0.046 0.000 0.933 274 D HN 0.364 nan 8.370 nan 0.000 0.513 275 L N 0.527 121.764 121.223 0.023 0.000 1.990 275 L HA -0.080 4.263 4.340 0.005 0.000 0.213 275 L C 0.551 177.409 176.870 -0.021 0.000 1.072 275 L CA 1.606 56.452 54.840 0.010 0.000 0.755 275 L CB -0.047 42.030 42.059 0.031 0.000 0.889 275 L HN -0.088 nan 8.230 nan 0.000 0.432 276 I N 0.533 121.075 120.570 -0.046 0.000 2.307 276 I HA 0.181 4.354 4.170 0.005 0.000 0.289 276 I C -0.011 175.968 176.117 -0.230 0.000 1.021 276 I CA -0.177 61.014 61.300 -0.182 0.000 1.224 276 I CB 0.967 38.804 38.000 -0.271 0.000 1.376 276 I HN 0.215 nan 8.210 nan 0.000 0.470 277 Q N 6.663 126.336 119.800 -0.212 0.000 2.279 277 Q HA 0.369 4.712 4.340 0.005 0.000 0.256 277 Q C -1.555 174.317 176.000 -0.214 0.000 0.937 277 Q CA -0.451 55.286 55.803 -0.110 0.000 0.933 277 Q CB 0.993 29.710 28.738 -0.036 0.000 1.189 277 Q HN 0.451 nan 8.270 nan 0.000 0.417 278 F N 3.026 123.028 119.950 0.087 0.000 2.420 278 F HA 0.415 4.945 4.527 0.004 0.000 0.342 278 F C 0.214 176.106 175.800 0.154 0.000 1.113 278 F CA -0.544 57.556 58.000 0.165 0.000 1.059 278 F CB 1.391 40.513 39.000 0.203 0.000 1.128 278 F HN 0.317 nan 8.300 nan 0.000 0.475 279 K N 5.315 125.888 120.400 0.289 0.000 2.535 279 K HA 0.371 4.693 4.320 0.005 0.000 0.253 279 K C -2.652 173.813 176.600 -0.226 0.000 0.953 279 K CA -2.027 54.294 56.287 0.057 0.000 0.863 279 K CB 1.848 34.353 32.500 0.008 0.000 1.111 279 K HN 0.215 nan 8.250 nan 0.000 0.431 280 P HA 0.059 nan 4.420 nan 0.000 0.274 280 P C -0.904 176.456 177.300 0.100 0.000 1.246 280 P CA -0.432 62.583 63.100 -0.143 0.000 0.795 280 P CB 0.692 32.275 31.700 -0.196 0.000 1.006 281 K N 0.771 121.230 120.400 0.098 0.000 2.524 281 K HA 0.051 4.374 4.320 0.005 0.000 0.279 281 K C 0.447 177.112 176.600 0.109 0.000 0.993 281 K CA 0.005 56.370 56.287 0.129 0.000 1.030 281 K CB -0.275 32.264 32.500 0.066 0.000 0.891 281 K HN 0.384 nan 8.250 nan 0.000 0.488 282 L N 4.917 126.162 121.223 0.037 0.000 2.506 282 L HA 0.041 4.384 4.340 0.005 0.000 0.281 282 L C -1.562 175.186 176.870 -0.203 0.000 1.228 282 L CA -1.560 53.187 54.840 -0.155 0.000 0.850 282 L CB -0.171 41.646 42.059 -0.403 0.000 1.110 282 L HN 0.491 nan 8.230 nan 0.000 0.496 283 P HA 0.033 nan 4.420 nan 0.000 0.269 283 P C 0.447 177.506 177.300 -0.401 0.000 1.215 283 P CA -0.253 62.655 63.100 -0.321 0.000 0.780 283 P CB 0.597 32.053 31.700 -0.406 0.000 0.898 284 T N 1.080 115.542 114.554 -0.152 0.000 2.665 284 T HA -0.166 4.187 4.350 0.005 0.000 0.268 284 T C 1.597 176.250 174.700 -0.078 0.000 1.035 284 T CA 1.827 63.884 62.100 -0.073 0.000 1.151 284 T CB -0.685 68.202 68.868 0.032 0.000 0.862 284 T HN 0.643 nan 8.240 nan 0.000 0.438 285 W N 2.703 123.994 121.300 -0.014 0.000 2.325 285 W HA -0.184 4.479 4.660 0.004 0.000 0.299 285 W C 1.940 178.413 176.519 -0.077 0.000 1.215 285 W CA 1.455 58.785 57.345 -0.024 0.000 1.244 285 W CB -0.926 28.527 29.460 -0.012 0.000 1.140 285 W HN 0.184 nan 8.180 nan 0.000 0.523 286 K N 1.641 121.438 120.400 -1.005 0.000 2.062 286 K HA -0.105 4.217 4.320 0.005 0.000 0.205 286 K C 1.980 178.280 176.600 -0.500 0.000 1.051 286 K CA 2.430 58.125 56.287 -0.987 0.000 0.941 286 K CB -0.841 30.804 32.500 -1.424 0.000 0.719 286 K HN 0.066 nan 8.250 nan 0.000 0.440 287 V N 1.922 121.620 119.914 -0.360 0.000 2.287 287 V HA -0.247 3.876 4.120 0.005 0.000 0.248 287 V C 2.459 178.562 176.094 0.015 0.000 1.053 287 V CA 2.028 64.254 62.300 -0.122 0.000 1.027 287 V CB -0.570 31.236 31.823 -0.029 0.000 0.646 287 V HN 0.308 nan 8.190 nan 0.000 0.447 288 R N 0.369 120.872 120.500 0.004 0.000 2.096 288 R HA -0.067 4.276 4.340 0.005 0.000 0.235 288 R C 2.428 178.751 176.300 0.038 0.000 1.127 288 R CA 1.493 57.631 56.100 0.064 0.000 0.968 288 R CB -0.998 29.348 30.300 0.076 0.000 0.861 288 R HN 0.548 nan 8.270 nan 0.000 0.440 289 A N 1.530 124.330 122.820 -0.034 0.000 1.908 289 A HA -0.136 4.187 4.320 0.005 0.000 0.218 289 A C 2.300 179.801 177.584 -0.138 0.000 1.181 289 A CA 1.238 53.226 52.037 -0.082 0.000 0.627 289 A CB -0.491 18.417 19.000 -0.152 0.000 0.818 289 A HN 0.174 nan 8.150 nan 0.000 0.445 290 I N -2.296 118.131 120.570 -0.239 0.000 2.163 290 I HA -0.253 3.919 4.170 0.005 0.000 0.240 290 I C 2.072 178.011 176.117 -0.296 0.000 1.081 290 I CA 1.445 62.527 61.300 -0.363 0.000 1.353 290 I CB -0.377 37.295 38.000 -0.547 0.000 1.054 290 I HN 0.398 nan 8.210 nan 0.000 0.407 291 Y N 0.297 120.561 120.300 -0.059 0.000 2.529 291 Y HA -0.011 4.541 4.550 0.005 0.000 0.290 291 Y C 2.456 178.360 175.900 0.007 0.000 1.177 291 Y CA 0.316 58.404 58.100 -0.019 0.000 1.305 291 Y CB -0.060 38.388 38.460 -0.020 0.000 1.047 291 Y HN 0.209 nan 8.280 nan 0.000 0.522 292 Q N -1.030 118.845 119.800 0.125 0.000 2.297 292 Q HA -0.004 4.339 4.340 0.005 0.000 0.203 292 Q C 0.182 176.237 176.000 0.091 0.000 0.931 292 Q CA 0.209 56.075 55.803 0.104 0.000 0.885 292 Q CB 0.209 29.007 28.738 0.100 0.000 0.991 292 Q HN 0.286 nan 8.270 nan 0.000 0.498 293 F N 1.544 121.442 119.950 -0.087 0.000 2.403 293 F HA 0.036 4.566 4.527 0.004 0.000 0.320 293 F C 0.158 175.918 175.800 -0.066 0.000 1.176 293 F CA -0.086 57.847 58.000 -0.112 0.000 1.206 293 F CB 0.728 39.635 39.000 -0.156 0.000 1.235 293 F HN -0.125 nan 8.300 nan 0.000 0.565 294 D N 2.462 122.757 120.400 -0.175 0.000 2.192 294 D HA 0.262 4.905 4.640 0.005 0.000 0.246 294 D C -0.745 175.582 176.300 0.045 0.000 1.042 294 D CA -0.277 53.679 54.000 -0.073 0.000 0.847 294 D CB 1.729 42.436 40.800 -0.155 0.000 1.186 294 D HN 0.289 nan 8.370 nan 0.000 0.461 295 M N 2.688 122.321 119.600 0.054 0.000 2.628 295 M HA 0.468 4.951 4.480 0.005 0.000 0.327 295 M C -0.641 175.667 176.300 0.013 0.000 1.223 295 M CA -0.547 54.796 55.300 0.072 0.000 1.221 295 M CB 0.173 32.831 32.600 0.096 0.000 1.202 295 M HN 0.362 nan 8.290 nan 0.000 0.473 296 A N 2.829 125.618 122.820 -0.053 0.000 2.429 296 A HA 0.588 4.911 4.320 0.005 0.000 0.242 296 A C -0.546 176.879 177.584 -0.264 0.000 1.088 296 A CA -0.443 51.505 52.037 -0.149 0.000 0.784 296 A CB 0.400 19.320 19.000 -0.134 0.000 1.038 296 A HN 0.609 nan 8.150 nan 0.000 0.501 297 V N 0.671 120.454 119.914 -0.218 0.000 2.540 297 V HA 0.437 4.559 4.120 0.005 0.000 0.302 297 V C -1.124 174.912 176.094 -0.096 0.000 1.035 297 V CA -0.218 61.992 62.300 -0.150 0.000 0.873 297 V CB 1.412 33.181 31.823 -0.090 0.000 0.992 297 V HN 0.778 nan 8.190 nan 0.000 0.428 298 Y N 2.710 122.879 120.300 -0.218 0.000 2.373 298 Y HA 0.512 5.065 4.550 0.004 0.000 0.327 298 Y C -0.022 175.921 175.900 0.072 0.000 1.036 298 Y CA -0.269 57.788 58.100 -0.070 0.000 1.265 298 Y CB 1.579 39.989 38.460 -0.082 0.000 1.108 298 Y HN 0.643 nan 8.280 nan 0.000 0.471 299 T N 7.511 122.048 114.554 -0.030 0.000 2.733 299 T HA 0.346 4.698 4.350 0.005 0.000 0.294 299 T C -0.082 174.585 174.700 -0.054 0.000 0.956 299 T CA -0.379 61.754 62.100 0.055 0.000 0.987 299 T CB 0.383 69.280 68.868 0.047 0.000 0.920 299 T HN 0.617 nan 8.240 nan 0.000 0.470 300 M N 4.465 124.113 119.600 0.080 0.000 2.261 300 M HA 0.368 4.850 4.480 0.005 0.000 0.349 300 M C -0.405 175.811 176.300 -0.141 0.000 1.305 300 M CA -0.213 55.060 55.300 -0.045 0.000 1.240 300 M CB -0.011 32.665 32.600 0.126 0.000 1.394 300 M HN 0.462 nan 8.290 nan 0.000 0.438 301 I N 3.680 124.106 120.570 -0.240 0.000 2.301 301 I HA 0.262 4.435 4.170 0.005 0.000 0.292 301 I C -0.666 175.243 176.117 -0.348 0.000 1.046 301 I CA -0.204 60.980 61.300 -0.194 0.000 1.282 301 I CB 0.305 38.233 38.000 -0.121 0.000 1.409 301 I HN 0.436 nan 8.210 nan 0.000 0.484 302 F N 6.834 126.635 119.950 -0.248 0.000 2.404 302 F HA 0.562 5.092 4.527 0.004 0.000 0.339 302 F C -0.048 175.524 175.800 -0.380 0.000 1.105 302 F CA -0.484 57.267 58.000 -0.415 0.000 1.087 302 F CB 1.110 39.536 39.000 -0.957 0.000 1.143 302 F HN 0.194 nan 8.300 nan 0.000 0.491 303 L N 3.183 124.471 121.223 0.109 0.000 2.410 303 L HA 0.490 4.833 4.340 0.005 0.000 0.270 303 L C -0.693 176.343 176.870 0.277 0.000 0.983 303 L CA -0.913 54.018 54.840 0.151 0.000 0.822 303 L CB 2.131 44.244 42.059 0.090 0.000 1.285 303 L HN 0.420 nan 8.230 nan 0.000 0.409 304 K N 2.131 122.645 120.400 0.190 0.000 2.159 304 K HA 0.722 5.044 4.320 0.005 0.000 0.266 304 K C -1.572 174.882 176.600 -0.243 0.000 0.975 304 K CA -0.021 56.321 56.287 0.092 0.000 0.865 304 K CB 0.869 33.337 32.500 -0.053 0.000 1.087 304 K HN 0.280 nan 8.250 nan 0.000 0.446 305 F N 4.486 124.612 119.950 0.293 0.000 2.563 305 F HA 0.381 4.911 4.527 0.004 0.000 0.316 305 F C -1.557 174.361 175.800 0.197 0.000 1.076 305 F CA -2.187 55.992 58.000 0.297 0.000 0.921 305 F CB 2.044 41.330 39.000 0.475 0.000 1.209 305 F HN 0.539 nan 8.300 nan 0.000 0.462 306 P HA -0.065 nan 4.420 nan 0.000 0.217 306 P C -0.595 176.803 177.300 0.163 0.000 1.151 306 P CA 1.178 64.394 63.100 0.193 0.000 0.828 306 P CB 0.226 32.016 31.700 0.151 0.000 0.788 307 R N -1.868 118.748 120.500 0.194 0.000 2.774 307 R HA 0.486 4.829 4.340 0.005 0.000 0.272 307 R C -0.886 175.364 176.300 -0.083 0.000 1.000 307 R CA -1.036 55.093 56.100 0.048 0.000 0.906 307 R CB 1.387 31.691 30.300 0.006 0.000 1.227 307 R HN -0.268 nan 8.270 nan 0.000 0.468 308 K N 1.276 121.422 120.400 -0.424 0.000 2.237 308 K HA 0.237 4.559 4.320 0.005 0.000 0.270 308 K C -0.267 175.776 176.600 -0.929 0.000 1.015 308 K CA -0.185 55.375 56.287 -1.212 0.000 0.949 308 K CB 0.539 32.321 32.500 -1.195 0.000 0.976 308 K HN 0.697 nan 8.250 nan 0.000 0.472 309 F N -1.980 117.244 119.950 -1.210 0.000 3.021 309 F HA 0.236 4.766 4.527 0.005 0.000 0.376 309 F C -0.505 174.800 175.800 -0.825 0.000 1.075 309 F CA -1.294 56.260 58.000 -0.744 0.000 1.073 309 F CB -0.352 38.332 39.000 -0.527 0.000 1.243 309 F HN 0.522 nan 8.300 nan 0.000 0.540 310 W N 2.284 122.955 121.300 -1.048 0.000 2.375 310 W HA 0.844 5.507 4.660 0.004 0.000 0.336 310 W C -2.643 173.562 176.519 -0.525 0.000 1.160 310 W CA -2.953 53.801 57.345 -0.985 0.000 1.266 310 W CB -0.604 28.234 29.460 -1.037 0.000 1.195 310 W HN -0.316 nan 8.180 nan 0.000 0.599 311 P HA -0.004 nan 4.420 nan 0.000 0.265 311 P C -0.713 176.536 177.300 -0.085 0.000 1.187 311 P CA 0.434 63.461 63.100 -0.122 0.000 0.766 311 P CB 0.562 32.234 31.700 -0.046 0.000 0.820 312 E N 0.653 120.781 120.200 -0.121 0.000 2.343 312 E HA 0.684 5.037 4.350 0.005 0.000 0.270 312 E C -0.181 176.356 176.600 -0.105 0.000 0.895 312 E CA -0.881 55.464 56.400 -0.091 0.000 0.767 312 E CB 2.287 31.919 29.700 -0.114 0.000 1.248 312 E HN 0.653 nan 8.360 nan 0.000 0.440 313 G N 1.506 110.239 108.800 -0.112 0.000 2.343 313 G HA2 -0.132 3.831 3.960 0.005 0.000 0.562 313 G HA3 -0.132 3.831 3.960 0.005 0.000 0.562 313 G C -1.060 173.739 174.900 -0.169 0.000 1.269 313 G CA -1.016 44.009 45.100 -0.125 0.000 1.011 313 G HN 0.379 nan 8.290 nan 0.000 0.498 314 K N 0.787 121.065 120.400 -0.204 0.000 2.472 314 K HA 0.372 4.695 4.320 0.005 0.000 0.280 314 K C 1.389 177.697 176.600 -0.487 0.000 1.028 314 K CA 1.377 57.462 56.287 -0.336 0.000 1.045 314 K CB -0.232 32.060 32.500 -0.346 0.000 0.902 314 K HN 2.363 nan 8.250 nan 0.000 0.478 315 G N 4.170 112.643 108.800 -0.544 0.000 2.305 315 G HA2 -0.254 3.709 3.960 0.005 0.000 0.287 315 G HA3 -0.254 3.709 3.960 0.005 0.000 0.287 315 G C 0.466 175.305 174.900 -0.102 0.000 1.036 315 G CA 0.135 44.995 45.100 -0.400 0.000 0.887 315 G HN 0.657 nan 8.290 nan 0.000 0.505 316 R N -0.369 120.062 120.500 -0.115 0.000 2.397 316 R HA 0.210 4.553 4.340 0.005 0.000 0.241 316 R C 1.858 178.145 176.300 -0.021 0.000 0.914 316 R CA 0.529 56.605 56.100 -0.041 0.000 1.071 316 R CB -0.106 30.149 30.300 -0.075 0.000 1.116 316 R HN 0.718 nan 8.270 nan 0.000 0.524 317 E N -0.081 120.022 120.200 -0.161 0.000 2.077 317 E HA -0.071 4.281 4.350 0.005 0.000 0.193 317 E C -0.570 175.736 176.600 -0.490 0.000 0.989 317 E CA 0.914 57.048 56.400 -0.443 0.000 0.800 317 E CB 0.205 29.463 29.700 -0.736 0.000 0.746 317 E HN 0.061 nan 8.360 nan 0.000 0.452 318 F N 0.474 120.492 119.950 0.113 0.000 2.444 318 F HA 0.354 4.883 4.527 0.004 0.000 0.342 318 F C -0.427 175.573 175.800 0.334 0.000 1.121 318 F CA -1.256 56.836 58.000 0.152 0.000 0.997 318 F CB 1.261 40.325 39.000 0.106 0.000 1.130 318 F HN -0.108 nan 8.300 nan 0.000 0.454 319 F N 1.487 121.616 119.950 0.298 0.000 2.588 319 F HA 0.826 5.355 4.527 0.004 0.000 0.310 319 F C -1.869 174.127 175.800 0.327 0.000 1.082 319 F CA -1.407 56.775 58.000 0.303 0.000 0.929 319 F CB 1.223 40.440 39.000 0.361 0.000 1.254 319 F HN 0.138 nan 8.300 nan 0.000 0.455 320 L N 2.758 124.230 121.223 0.415 0.000 2.331 320 L HA 0.425 4.768 4.340 0.005 0.000 0.275 320 L C -1.401 175.756 176.870 0.479 0.000 1.022 320 L CA -1.177 53.852 54.840 0.314 0.000 0.812 320 L CB 1.867 44.024 42.059 0.164 0.000 1.257 320 L HN 0.725 nan 8.230 nan 0.000 0.435 321 Y N 2.015 122.486 120.300 0.284 0.000 2.478 321 Y HA 0.524 5.076 4.550 0.004 0.000 0.329 321 Y C 0.152 176.186 175.900 0.225 0.000 0.967 321 Y CA -1.223 57.040 58.100 0.272 0.000 1.255 321 Y CB 1.352 39.968 38.460 0.259 0.000 1.103 321 Y HN 0.588 nan 8.280 nan 0.000 0.497 322 A N 5.003 127.761 122.820 -0.102 0.000 3.026 322 A HA 0.285 4.608 4.320 0.005 0.000 0.272 322 A C 0.664 178.048 177.584 -0.332 0.000 1.782 322 A CA 0.165 52.125 52.037 -0.127 0.000 1.451 322 A CB -0.993 18.018 19.000 0.017 0.000 1.081 322 A HN 0.684 nan 8.150 nan 0.000 0.611 323 S N 0.847 116.275 115.700 -0.454 0.000 2.576 323 S HA 0.157 4.630 4.470 0.005 0.000 0.272 323 S C 1.623 176.173 174.600 -0.083 0.000 1.352 323 S CA 0.225 58.257 58.200 -0.280 0.000 1.021 323 S CB 0.546 63.771 63.200 0.041 0.000 0.887 323 S HN 1.244 nan 8.310 nan 0.000 0.542 324 S N 2.872 118.549 115.700 -0.039 0.000 2.528 324 S HA 0.105 4.577 4.470 0.005 0.000 0.219 324 S C 0.778 175.375 174.600 -0.004 0.000 0.985 324 S CA -0.163 58.031 58.200 -0.010 0.000 0.914 324 S CB -0.160 63.039 63.200 -0.002 0.000 0.776 324 S HN 0.733 nan 8.310 nan 0.000 0.526 325 R N 2.258 122.755 120.500 -0.005 0.000 2.230 325 R HA 0.278 4.621 4.340 0.005 0.000 0.337 325 R C -0.082 176.245 176.300 0.045 0.000 1.063 325 R CA -0.642 55.458 56.100 -0.000 0.000 0.935 325 R CB 0.361 30.615 30.300 -0.078 0.000 1.121 325 R HN 0.254 nan 8.270 nan 0.000 0.486 326 R N 2.867 123.388 120.500 0.035 0.000 2.494 326 R HA -0.093 4.250 4.340 0.005 0.000 0.291 326 R C 0.495 176.793 176.300 -0.003 0.000 0.953 326 R CA 1.818 57.941 56.100 0.038 0.000 1.098 326 R CB 0.072 30.417 30.300 0.075 0.000 0.911 326 R HN 1.027 nan 8.270 nan 0.000 0.407 327 G N 3.531 112.222 108.800 -0.181 0.000 2.168 327 G HA2 -0.346 3.617 3.960 0.005 0.000 0.263 327 G HA3 -0.346 3.617 3.960 0.005 0.000 0.263 327 G C -0.213 174.472 174.900 -0.358 0.000 0.977 327 G CA 0.458 45.194 45.100 -0.607 0.000 0.659 327 G HN 0.762 nan 8.290 nan 0.000 0.533 328 Y N 1.248 121.418 120.300 -0.216 0.000 2.624 328 Y HA 0.409 4.962 4.550 0.005 0.000 0.354 328 Y C 1.035 176.958 175.900 0.038 0.000 1.051 328 Y CA -0.427 57.594 58.100 -0.130 0.000 1.377 328 Y CB -0.719 37.766 38.460 0.042 0.000 1.168 328 Y HN 0.376 nan 8.280 nan 0.000 0.525 329 Y N 2.776 122.856 120.300 -0.366 0.000 2.976 329 Y HA -0.311 4.242 4.550 0.004 0.000 0.204 329 Y C 1.462 177.364 175.900 0.004 0.000 1.257 329 Y CA 0.595 58.525 58.100 -0.283 0.000 0.856 329 Y CB -1.144 37.140 38.460 -0.293 0.000 1.222 329 Y HN 0.826 nan 8.280 nan 0.000 0.442 330 G N -0.640 108.131 108.800 -0.048 0.000 2.656 330 G HA2 0.268 4.230 3.960 0.005 0.000 0.211 330 G HA3 0.268 4.230 3.960 0.005 0.000 0.211 330 G C 0.086 175.028 174.900 0.070 0.000 1.137 330 G CA 0.490 45.629 45.100 0.065 0.000 0.802 330 G HN 0.208 nan 8.290 nan 0.000 0.527 331 V N 0.968 120.793 119.914 -0.149 0.000 2.334 331 V HA 0.499 4.622 4.120 0.005 0.000 0.281 331 V C -1.139 174.726 176.094 -0.381 0.000 1.016 331 V CA -0.961 61.206 62.300 -0.222 0.000 0.832 331 V CB 0.731 32.284 31.823 -0.451 0.000 0.999 331 V HN 0.265 nan 8.190 nan 0.000 0.439 332 W N 2.885 123.931 121.300 -0.424 0.000 2.689 332 W HA 0.721 5.384 4.660 0.004 0.000 0.340 332 W C -0.007 176.120 176.519 -0.653 0.000 1.060 332 W CA -0.388 56.520 57.345 -0.728 0.000 1.218 332 W CB 1.614 30.139 29.460 -1.559 0.000 1.410 332 W HN 0.453 nan 8.180 nan 0.000 0.528 333 Q N 2.422 122.055 119.800 -0.279 0.000 2.315 333 Q HA 0.346 4.688 4.340 0.005 0.000 0.273 333 Q C -1.273 174.316 176.000 -0.685 0.000 1.053 333 Q CA -0.755 54.815 55.803 -0.389 0.000 0.817 333 Q CB 2.221 30.801 28.738 -0.263 0.000 1.326 333 Q HN 0.570 nan 8.270 nan 0.000 0.423 334 E N 2.285 122.084 120.200 -0.669 0.000 2.199 334 E HA 0.378 4.731 4.350 0.005 0.000 0.269 334 E C -1.367 174.809 176.600 -0.708 0.000 0.899 334 E CA -0.591 55.418 56.400 -0.650 0.000 0.772 334 E CB 0.812 30.317 29.700 -0.326 0.000 1.155 334 E HN 0.476 nan 8.360 nan 0.000 0.408 335 F N 2.046 121.979 119.950 -0.029 0.000 2.883 335 F HA 0.211 4.740 4.527 0.004 0.000 0.312 335 F C 1.235 176.987 175.800 -0.080 0.000 1.246 335 F CA -0.538 57.399 58.000 -0.104 0.000 1.238 335 F CB 0.142 39.197 39.000 0.091 0.000 1.195 335 F HN 0.707 nan 8.300 nan 0.000 0.526 336 E N 0.348 120.544 120.200 -0.006 0.000 2.118 336 E HA -0.207 4.146 4.350 0.005 0.000 0.195 336 E C 1.591 178.109 176.600 -0.137 0.000 0.992 336 E CA 1.253 57.639 56.400 -0.023 0.000 0.804 336 E CB -0.093 29.578 29.700 -0.049 0.000 0.741 336 E HN 0.443 nan 8.360 nan 0.000 0.458 337 K N 0.299 120.510 120.400 -0.315 0.000 2.007 337 K HA -0.108 4.215 4.320 0.005 0.000 0.206 337 K C 2.311 178.539 176.600 -0.621 0.000 1.047 337 K CA 1.697 57.630 56.287 -0.589 0.000 0.937 337 K CB -0.005 31.893 32.500 -1.003 0.000 0.718 337 K HN 0.111 nan 8.250 nan 0.000 0.438 338 Q N -0.772 118.696 119.800 -0.554 0.000 2.137 338 Q HA -0.049 4.293 4.340 0.005 0.000 0.198 338 Q C 0.055 175.741 176.000 -0.525 0.000 0.960 338 Q CA 1.172 56.662 55.803 -0.521 0.000 0.847 338 Q CB 0.252 28.557 28.738 -0.721 0.000 0.915 338 Q HN 0.345 nan 8.270 nan 0.000 0.448 339 Y N 0.377 120.748 120.300 0.119 0.000 2.511 339 Y HA 0.344 4.897 4.550 0.005 0.000 0.356 339 Y C -2.237 173.732 175.900 0.115 0.000 1.002 339 Y CA -2.817 55.353 58.100 0.116 0.000 1.127 339 Y CB 0.619 39.142 38.460 0.106 0.000 1.137 339 Y HN 0.005 nan 8.280 nan 0.000 0.652 340 P HA -0.065 nan 4.420 nan 0.000 0.266 340 P C 0.103 177.479 177.300 0.126 0.000 1.195 340 P CA 0.644 63.811 63.100 0.113 0.000 0.768 340 P CB 0.788 32.525 31.700 0.062 0.000 0.838 341 D N 0.234 120.697 120.400 0.104 0.000 3.012 341 D HA -0.221 4.421 4.640 0.005 0.000 0.222 341 D C 0.896 177.268 176.300 0.121 0.000 1.167 341 D CA 1.451 55.503 54.000 0.086 0.000 0.854 341 D CB -1.534 39.299 40.800 0.055 0.000 1.107 341 D HN 0.561 nan 8.370 nan 0.000 0.421 342 A N 0.134 123.067 122.820 0.189 0.000 2.063 342 A HA 0.116 4.439 4.320 0.005 0.000 0.211 342 A C 1.070 178.812 177.584 0.264 0.000 1.177 342 A CA 0.990 53.148 52.037 0.202 0.000 0.759 342 A CB 0.294 19.433 19.000 0.231 0.000 0.857 342 A HN 0.176 nan 8.150 nan 0.000 0.468 343 N N -1.323 117.601 118.700 0.372 0.000 2.780 343 N HA -0.119 4.624 4.740 0.005 0.000 0.248 343 N C -0.735 175.170 175.510 0.659 0.000 1.102 343 N CA 1.047 54.435 53.050 0.563 0.000 0.697 343 N CB -1.960 36.782 38.487 0.426 0.000 1.028 343 N HN 0.274 nan 8.380 nan 0.000 0.554 344 V N 0.632 120.884 119.914 0.563 0.000 2.459 344 V HA 0.538 4.661 4.120 0.005 0.000 0.295 344 V C 0.775 177.138 176.094 0.448 0.000 1.029 344 V CA -0.696 61.937 62.300 0.555 0.000 0.874 344 V CB 2.108 34.265 31.823 0.557 0.000 0.985 344 V HN 0.130 nan 8.190 nan 0.000 0.438 345 L N 4.451 125.874 121.223 0.332 0.000 2.334 345 L HA 0.666 5.009 4.340 0.005 0.000 0.270 345 L C -0.866 176.162 176.870 0.264 0.000 1.018 345 L CA -0.886 54.042 54.840 0.146 0.000 0.811 345 L CB 1.992 44.113 42.059 0.103 0.000 1.271 345 L HN 0.474 nan 8.230 nan 0.000 0.443 346 L N 2.334 123.597 121.223 0.067 0.000 2.427 346 L HA 0.474 4.817 4.340 0.005 0.000 0.264 346 L C -0.874 175.725 176.870 -0.451 0.000 0.989 346 L CA -0.220 54.515 54.840 -0.175 0.000 0.865 346 L CB 1.645 43.718 42.059 0.023 0.000 1.209 346 L HN 0.294 nan 8.230 nan 0.000 0.430 347 V N 4.721 124.140 119.914 -0.825 0.000 2.607 347 V HA 0.617 4.740 4.120 0.005 0.000 0.289 347 V C -0.048 175.701 176.094 -0.576 0.000 1.053 347 V CA 0.122 61.717 62.300 -1.174 0.000 0.996 347 V CB 1.756 32.493 31.823 -1.811 0.000 0.995 347 V HN 0.901 nan 8.190 nan 0.000 0.476 348 T N 6.629 120.918 114.554 -0.441 0.000 2.797 348 T HA 0.626 4.979 4.350 0.005 0.000 0.279 348 T C -0.338 174.217 174.700 -0.240 0.000 0.991 348 T CA -0.335 61.594 62.100 -0.285 0.000 0.979 348 T CB 1.358 70.132 68.868 -0.158 0.000 0.943 348 T HN 0.875 nan 8.240 nan 0.000 0.444 349 V N 0.647 120.426 119.914 -0.224 0.000 3.103 349 V HA 1.025 5.148 4.120 0.005 0.000 0.318 349 V C 0.012 176.052 176.094 -0.090 0.000 1.114 349 V CA -0.919 61.281 62.300 -0.166 0.000 1.020 349 V CB 1.657 33.314 31.823 -0.277 0.000 1.085 349 V HN 1.054 nan 8.190 nan 0.000 0.446 350 T N -2.710 111.858 114.554 0.023 0.000 2.754 350 T HA 0.615 4.967 4.350 0.005 0.000 0.296 350 T C -0.083 174.614 174.700 -0.005 0.000 1.205 350 T CA 0.479 62.594 62.100 0.025 0.000 1.009 350 T CB 1.571 70.494 68.868 0.092 0.000 1.368 350 T HN 1.400 nan 8.240 nan 0.000 0.509 351 D N 0.264 120.634 120.400 -0.050 0.000 3.574 351 D HA -0.265 4.377 4.640 0.005 0.000 0.153 351 D C 1.333 177.551 176.300 -0.136 0.000 0.965 351 D CA 2.070 56.017 54.000 -0.089 0.000 1.047 351 D CB -0.893 39.894 40.800 -0.021 0.000 0.492 351 D HN 0.830 nan 8.370 nan 0.000 0.492 352 E N -0.347 119.799 120.200 -0.090 0.000 2.070 352 E HA -0.242 4.111 4.350 0.005 0.000 0.197 352 E C 1.951 178.485 176.600 -0.109 0.000 1.004 352 E CA 1.359 57.696 56.400 -0.105 0.000 0.805 352 E CB -0.141 29.532 29.700 -0.045 0.000 0.744 352 E HN 0.323 nan 8.360 nan 0.000 0.451 353 E N 0.336 120.487 120.200 -0.082 0.000 2.058 353 E HA -0.140 4.213 4.350 0.005 0.000 0.194 353 E C 2.258 178.781 176.600 -0.128 0.000 0.997 353 E CA 0.702 57.033 56.400 -0.116 0.000 0.801 353 E CB -0.300 29.292 29.700 -0.181 0.000 0.746 353 E HN 0.047 nan 8.360 nan 0.000 0.450 354 S N 0.482 116.107 115.700 -0.125 0.000 2.365 354 S HA -0.179 4.294 4.470 0.005 0.000 0.225 354 S C 1.940 176.469 174.600 -0.118 0.000 1.039 354 S CA 1.270 59.411 58.200 -0.097 0.000 1.033 354 S CB -0.132 63.013 63.200 -0.091 0.000 0.887 354 S HN 0.239 nan 8.310 nan 0.000 0.447 355 R N 0.403 120.726 120.500 -0.296 0.000 2.096 355 R HA -0.006 4.337 4.340 0.005 0.000 0.235 355 R C 2.636 178.857 176.300 -0.132 0.000 1.127 355 R CA 1.110 56.912 56.100 -0.497 0.000 0.968 355 R CB -0.211 29.600 30.300 -0.815 0.000 0.861 355 R HN 0.309 nan 8.270 nan 0.000 0.440 356 R N 1.029 121.482 120.500 -0.077 0.000 2.061 356 R HA -0.105 4.238 4.340 0.005 0.000 0.230 356 R C 2.213 178.550 176.300 0.063 0.000 1.140 356 R CA 1.521 57.630 56.100 0.014 0.000 0.940 356 R CB -0.311 29.997 30.300 0.014 0.000 0.839 356 R HN 0.109 nan 8.270 nan 0.000 0.429 357 I N 1.201 121.796 120.570 0.041 0.000 2.194 357 I HA -0.289 3.884 4.170 0.005 0.000 0.246 357 I C 2.257 178.443 176.117 0.115 0.000 1.093 357 I CA 1.584 62.930 61.300 0.076 0.000 1.355 357 I CB -0.293 37.733 38.000 0.043 0.000 1.046 357 I HN 0.345 nan 8.210 nan 0.000 0.413 358 E N 0.302 120.591 120.200 0.148 0.000 2.209 358 E HA -0.247 4.106 4.350 0.005 0.000 0.196 358 E C 1.504 178.223 176.600 0.200 0.000 0.993 358 E CA 0.921 57.447 56.400 0.211 0.000 0.819 358 E CB -0.070 29.849 29.700 0.365 0.000 0.745 358 E HN 0.617 nan 8.360 nan 0.000 0.477 359 Q N 0.495 120.418 119.800 0.206 0.000 2.228 359 Q HA 0.037 4.380 4.340 0.005 0.000 0.211 359 Q C 0.079 176.150 176.000 0.119 0.000 0.890 359 Q CA -0.076 55.830 55.803 0.172 0.000 0.953 359 Q CB 0.307 29.170 28.738 0.208 0.000 1.053 359 Q HN 0.252 nan 8.270 nan 0.000 0.471 360 Q N -1.164 118.701 119.800 0.110 0.000 2.495 360 Q HA 0.486 4.829 4.340 0.005 0.000 0.287 360 Q C -0.662 175.389 176.000 0.085 0.000 1.078 360 Q CA -0.909 54.949 55.803 0.092 0.000 0.793 360 Q CB 1.313 30.110 28.738 0.098 0.000 1.459 360 Q HN 0.062 nan 8.270 nan 0.000 0.422 361 S N 0.502 116.246 115.700 0.073 0.000 2.573 361 S HA 0.002 4.475 4.470 0.005 0.000 0.277 361 S C 0.083 174.726 174.600 0.072 0.000 1.346 361 S CA 0.367 58.607 58.200 0.066 0.000 1.034 361 S CB 0.538 63.772 63.200 0.056 0.000 0.879 361 S HN 0.677 nan 8.310 nan 0.000 0.528 362 D N 1.073 121.513 120.400 0.067 0.000 2.149 362 D HA -0.086 4.556 4.640 0.005 0.000 0.198 362 D C 1.823 178.163 176.300 0.066 0.000 0.990 362 D CA 1.355 55.396 54.000 0.069 0.000 0.839 362 D CB -0.063 40.777 40.800 0.067 0.000 0.948 362 D HN 0.630 nan 8.370 nan 0.000 0.460 363 E N 0.001 120.238 120.200 0.060 0.000 2.152 363 E HA -0.142 4.211 4.350 0.005 0.000 0.192 363 E C 2.001 178.639 176.600 0.063 0.000 0.983 363 E CA 0.521 56.955 56.400 0.056 0.000 0.818 363 E CB -0.147 29.582 29.700 0.049 0.000 0.758 363 E HN 0.266 nan 8.360 nan 0.000 0.467 364 Q N 0.412 120.255 119.800 0.070 0.000 2.050 364 Q HA -0.088 4.255 4.340 0.005 0.000 0.202 364 Q C 2.051 178.110 176.000 0.098 0.000 0.980 364 Q CA 2.155 58.008 55.803 0.083 0.000 0.840 364 Q CB -0.491 28.299 28.738 0.087 0.000 0.898 364 Q HN 0.179 nan 8.270 nan 0.000 0.424 365 T N 0.304 114.920 114.554 0.103 0.000 2.746 365 T HA -0.147 4.206 4.350 0.005 0.000 0.267 365 T C 1.630 176.364 174.700 0.058 0.000 1.039 365 T CA 1.500 63.672 62.100 0.121 0.000 1.142 365 T CB -0.238 68.707 68.868 0.129 0.000 0.866 365 T HN 0.300 nan 8.240 nan 0.000 0.444 366 K N 0.997 121.427 120.400 0.050 0.000 2.063 366 K HA -0.063 4.259 4.320 0.005 0.000 0.208 366 K C 2.498 179.120 176.600 0.036 0.000 1.048 366 K CA 1.196 57.504 56.287 0.034 0.000 0.928 366 K CB -0.324 32.203 32.500 0.045 0.000 0.713 366 K HN 0.284 nan 8.250 nan 0.000 0.442 367 A N 1.310 124.161 122.820 0.052 0.000 1.883 367 A HA -0.233 4.090 4.320 0.005 0.000 0.217 367 A C 1.868 179.487 177.584 0.057 0.000 1.186 367 A CA 1.892 53.964 52.037 0.059 0.000 0.624 367 A CB -0.553 18.488 19.000 0.067 0.000 0.822 367 A HN 0.475 nan 8.150 nan 0.000 0.444 368 E N -0.384 119.855 120.200 0.066 0.000 2.058 368 E HA -0.170 4.183 4.350 0.005 0.000 0.194 368 E C 1.903 178.451 176.600 -0.087 0.000 0.997 368 E CA 1.391 57.844 56.400 0.087 0.000 0.801 368 E CB -0.310 29.515 29.700 0.209 0.000 0.746 368 E HN 0.709 nan 8.360 nan 0.000 0.450 369 I N 0.582 121.003 120.570 -0.248 0.000 2.315 369 I HA -0.246 3.927 4.170 0.005 0.000 0.248 369 I C 2.324 178.426 176.117 -0.024 0.000 1.117 369 I CA 0.593 61.707 61.300 -0.310 0.000 1.404 369 I CB -0.166 37.687 38.000 -0.245 0.000 1.071 369 I HN 0.190 nan 8.210 nan 0.000 0.419 370 M N -0.027 119.596 119.600 0.039 0.000 2.159 370 M HA -0.237 4.245 4.480 0.005 0.000 0.263 370 M C 2.311 178.632 176.300 0.034 0.000 1.063 370 M CA 1.720 57.070 55.300 0.082 0.000 1.110 370 M CB -1.126 31.526 32.600 0.088 0.000 1.374 370 M HN 0.296 nan 8.290 nan 0.000 0.411 371 Q N -0.040 119.780 119.800 0.032 0.000 2.079 371 Q HA -0.105 4.237 4.340 0.005 0.000 0.200 371 Q C 1.995 178.005 176.000 0.017 0.000 0.974 371 Q CA 1.415 57.243 55.803 0.041 0.000 0.840 371 Q CB 0.107 28.895 28.738 0.082 0.000 0.898 371 Q HN 0.281 nan 8.270 nan 0.000 0.430 372 V N 0.652 120.560 119.914 -0.010 0.000 2.343 372 V HA -0.260 3.863 4.120 0.005 0.000 0.247 372 V C 2.210 178.134 176.094 -0.283 0.000 1.051 372 V CA 1.527 63.738 62.300 -0.149 0.000 1.036 372 V CB -0.395 31.322 31.823 -0.176 0.000 0.654 372 V HN 0.424 nan 8.190 nan 0.000 0.451 373 L N -0.811 120.317 121.223 -0.158 0.000 2.093 373 L HA -0.112 4.231 4.340 0.005 0.000 0.208 373 L C 2.759 179.608 176.870 -0.035 0.000 1.085 373 L CA 1.439 56.214 54.840 -0.109 0.000 0.755 373 L CB -0.475 41.595 42.059 0.019 0.000 0.904 373 L HN 0.222 nan 8.230 nan 0.000 0.435 374 R N -0.320 120.145 120.500 -0.059 0.000 2.115 374 R HA -0.094 4.249 4.340 0.005 0.000 0.226 374 R C 2.218 178.502 176.300 -0.027 0.000 1.100 374 R CA 0.620 56.691 56.100 -0.048 0.000 0.980 374 R CB -0.089 30.183 30.300 -0.046 0.000 0.875 374 R HN 0.264 nan 8.270 nan 0.000 0.445 375 K N 0.512 120.891 120.400 -0.036 0.000 2.097 375 K HA -0.073 4.249 4.320 0.005 0.000 0.206 375 K C 2.007 178.584 176.600 -0.040 0.000 1.049 375 K CA 1.280 57.565 56.287 -0.002 0.000 0.933 375 K CB -0.043 32.492 32.500 0.058 0.000 0.717 375 K HN 0.213 nan 8.250 nan 0.000 0.442 376 M N -0.737 118.747 119.600 -0.193 0.000 2.200 376 M HA -0.055 4.428 4.480 0.005 0.000 0.265 376 M C 0.040 175.973 176.300 -0.613 0.000 1.066 376 M CA 1.246 56.281 55.300 -0.442 0.000 1.127 376 M CB 0.203 32.240 32.600 -0.938 0.000 1.379 376 M HN -0.106 nan 8.290 nan 0.000 0.420 377 F N -0.560 119.377 119.950 -0.021 0.000 2.449 377 F HA 0.323 4.852 4.527 0.004 0.000 0.344 377 F C -1.969 173.809 175.800 -0.037 0.000 1.180 377 F CA -2.080 55.924 58.000 0.007 0.000 1.209 377 F CB -0.002 39.006 39.000 0.013 0.000 1.440 377 F HN -0.079 nan 8.300 nan 0.000 0.526 378 P HA 0.009 nan 4.420 nan 0.000 0.227 378 P C 1.865 179.190 177.300 0.042 0.000 1.161 378 P CA 0.807 63.930 63.100 0.039 0.000 0.788 378 P CB 0.370 32.081 31.700 0.018 0.000 0.822 379 G N 0.627 109.471 108.800 0.072 0.000 2.459 379 G HA2 -0.152 3.811 3.960 0.005 0.000 0.217 379 G HA3 -0.152 3.811 3.960 0.005 0.000 0.217 379 G C 0.834 175.757 174.900 0.039 0.000 1.183 379 G CA 0.646 45.779 45.100 0.055 0.000 0.776 379 G HN 0.199 nan 8.290 nan 0.000 0.552 380 K N 0.738 121.176 120.400 0.063 0.000 2.107 380 K HA 0.225 4.548 4.320 0.005 0.000 0.251 380 K C -1.181 175.381 176.600 -0.064 0.000 1.012 380 K CA -0.540 55.744 56.287 -0.005 0.000 0.920 380 K CB 1.014 33.507 32.500 -0.012 0.000 1.033 380 K HN 0.076 nan 8.250 nan 0.000 0.478 381 D N 1.012 121.353 120.400 -0.098 0.000 2.467 381 D HA 0.140 4.783 4.640 0.005 0.000 0.220 381 D C -0.990 175.176 176.300 -0.224 0.000 1.103 381 D CA -0.441 53.487 54.000 -0.121 0.000 0.886 381 D CB 0.442 41.199 40.800 -0.072 0.000 1.025 381 D HN 0.034 nan 8.370 nan 0.000 0.514 382 V N 6.744 126.443 119.914 -0.357 0.000 2.405 382 V HA 0.285 4.408 4.120 0.005 0.000 0.264 382 V C -1.559 174.336 176.094 -0.331 0.000 1.048 382 V CA -1.113 60.765 62.300 -0.703 0.000 0.966 382 V CB 0.587 31.887 31.823 -0.871 0.000 1.015 382 V HN 0.549 nan 8.190 nan 0.000 0.477 383 P HA 0.261 nan 4.420 nan 0.000 0.277 383 P C -0.480 176.966 177.300 0.244 0.000 1.240 383 P CA -0.614 62.530 63.100 0.073 0.000 0.798 383 P CB 0.851 32.650 31.700 0.165 0.000 0.979 384 D N 0.288 120.803 120.400 0.193 0.000 2.449 384 D HA 0.156 4.799 4.640 0.005 0.000 0.236 384 D C 0.388 176.830 176.300 0.237 0.000 1.149 384 D CA 0.517 54.641 54.000 0.206 0.000 0.878 384 D CB 0.411 41.275 40.800 0.106 0.000 1.198 384 D HN 0.369 nan 8.370 nan 0.000 0.446 385 A N 1.531 124.395 122.820 0.074 0.000 2.454 385 A HA 0.227 4.550 4.320 0.005 0.000 0.260 385 A C 1.411 178.925 177.584 -0.118 0.000 1.106 385 A CA 0.014 51.846 52.037 -0.342 0.000 0.780 385 A CB 0.082 18.815 19.000 -0.446 0.000 1.044 385 A HN 0.618 nan 8.150 nan 0.000 0.498 386 T N -0.414 114.075 114.554 -0.107 0.000 3.014 386 T HA 0.071 4.424 4.350 0.005 0.000 0.263 386 T C 0.214 174.892 174.700 -0.036 0.000 1.078 386 T CA 1.138 63.215 62.100 -0.039 0.000 1.135 386 T CB -0.080 68.774 68.868 -0.023 0.000 0.895 386 T HN 0.600 nan 8.240 nan 0.000 0.480 387 D N 0.321 120.701 120.400 -0.034 0.000 2.896 387 D HA 0.506 5.149 4.640 0.005 0.000 0.241 387 D C -1.445 175.023 176.300 0.281 0.000 1.188 387 D CA -0.491 53.551 54.000 0.070 0.000 0.879 387 D CB 2.727 43.451 40.800 -0.126 0.000 1.553 387 D HN 0.257 nan 8.370 nan 0.000 0.515 388 I N 2.081 122.808 120.570 0.262 0.000 2.509 388 I HA 0.403 4.575 4.170 0.005 0.000 0.293 388 I C -1.752 174.485 176.117 0.200 0.000 1.020 388 I CA -0.999 60.421 61.300 0.200 0.000 1.088 388 I CB 2.032 40.085 38.000 0.088 0.000 1.267 388 I HN 0.161 nan 8.210 nan 0.000 0.430 389 L N 8.663 129.903 121.223 0.028 0.000 2.372 389 L HA 0.556 4.899 4.340 0.005 0.000 0.274 389 L C -1.511 175.389 176.870 0.049 0.000 0.988 389 L CA -0.331 54.523 54.840 0.022 0.000 0.833 389 L CB 1.655 43.630 42.059 -0.140 0.000 1.236 389 L HN 0.321 nan 8.230 nan 0.000 0.410 390 V N 6.546 126.504 119.914 0.074 0.000 2.289 390 V HA 0.418 4.541 4.120 0.005 0.000 0.272 390 V C -2.143 174.006 176.094 0.092 0.000 1.026 390 V CA -1.291 61.060 62.300 0.084 0.000 0.807 390 V CB 0.862 32.734 31.823 0.081 0.000 1.044 390 V HN 0.698 nan 8.190 nan 0.000 0.443 391 P HA 0.278 nan 4.420 nan 0.000 0.271 391 P C -0.077 177.276 177.300 0.088 0.000 1.233 391 P CA -0.053 63.090 63.100 0.072 0.000 0.764 391 P CB 0.367 32.213 31.700 0.243 0.000 0.825 392 R N 2.646 123.131 120.500 -0.025 0.000 4.017 392 R HA 0.161 4.504 4.340 0.005 0.000 0.272 392 R C 0.367 176.729 176.300 0.103 0.000 1.516 392 R CA -0.118 56.032 56.100 0.084 0.000 1.519 392 R CB -0.246 30.093 30.300 0.066 0.000 1.422 392 R HN 0.591 nan 8.270 nan 0.000 0.719 393 W N -0.351 121.053 121.300 0.172 0.000 2.374 393 W HA -0.191 4.472 4.660 0.004 0.000 0.288 393 W C 1.799 178.467 176.519 0.248 0.000 1.218 393 W CA 0.436 57.887 57.345 0.176 0.000 1.245 393 W CB -0.094 29.449 29.460 0.138 0.000 1.126 393 W HN 0.537 nan 8.180 nan 0.000 0.545 394 W N 0.701 122.167 121.300 0.277 0.000 2.379 394 W HA -0.144 4.519 4.660 0.004 0.000 0.307 394 W C 2.047 178.642 176.519 0.127 0.000 1.200 394 W CA 2.047 59.497 57.345 0.175 0.000 1.297 394 W CB -0.820 28.712 29.460 0.119 0.000 1.140 394 W HN -0.383 nan 8.180 nan 0.000 0.507 395 S N 0.232 115.935 115.700 0.005 0.000 2.660 395 S HA -0.069 4.403 4.470 0.005 0.000 0.223 395 S C -0.017 174.492 174.600 -0.151 0.000 0.963 395 S CA 0.266 58.323 58.200 -0.239 0.000 0.932 395 S CB -0.565 62.560 63.200 -0.125 0.000 0.775 395 S HN 0.158 nan 8.310 nan 0.000 0.531 396 D N 1.940 122.320 120.400 -0.033 0.000 2.359 396 D HA 0.083 4.726 4.640 0.005 0.000 0.230 396 D C 1.309 177.557 176.300 -0.087 0.000 1.118 396 D CA -0.475 53.504 54.000 -0.036 0.000 0.844 396 D CB 0.749 41.625 40.800 0.126 0.000 1.059 396 D HN 0.275 nan 8.370 nan 0.000 0.493 397 R N 3.189 123.502 120.500 -0.312 0.000 2.200 397 R HA -0.131 4.212 4.340 0.005 0.000 0.234 397 R C 1.029 177.181 176.300 -0.246 0.000 1.127 397 R CA 1.174 57.074 56.100 -0.334 0.000 0.989 397 R CB -0.475 29.564 30.300 -0.435 0.000 0.869 397 R HN 0.379 nan 8.270 nan 0.000 0.459 398 F N -0.936 118.934 119.950 -0.134 0.000 2.797 398 F HA 0.175 4.704 4.527 0.004 0.000 0.302 398 F C 0.804 176.224 175.800 -0.633 0.000 1.130 398 F CA -0.085 57.680 58.000 -0.392 0.000 1.387 398 F CB 0.256 38.932 39.000 -0.539 0.000 1.107 398 F HN -0.051 nan 8.300 nan 0.000 0.577 399 Y N -1.602 118.847 120.300 0.248 0.000 2.820 399 Y HA 0.140 4.692 4.550 0.005 0.000 0.261 399 Y C 0.913 176.951 175.900 0.229 0.000 1.123 399 Y CA -0.722 57.557 58.100 0.300 0.000 1.217 399 Y CB 0.192 38.966 38.460 0.523 0.000 1.432 399 Y HN -0.365 nan 8.280 nan 0.000 0.461 400 K N 1.119 121.708 120.400 0.315 0.000 3.020 400 K HA -0.164 4.159 4.320 0.005 0.000 0.266 400 K C 0.205 177.025 176.600 0.367 0.000 1.067 400 K CA 1.148 57.572 56.287 0.229 0.000 0.780 400 K CB -1.829 30.744 32.500 0.122 0.000 1.220 400 K HN 0.774 nan 8.250 nan 0.000 0.483 401 G N -2.186 106.860 108.800 0.410 0.000 2.343 401 G HA2 0.221 4.183 3.960 0.005 0.000 0.289 401 G HA3 0.221 4.183 3.960 0.005 0.000 0.289 401 G C 0.363 175.362 174.900 0.164 0.000 1.295 401 G CA 0.355 45.624 45.100 0.281 0.000 0.869 401 G HN 0.122 nan 8.290 nan 0.000 0.522 402 T N -2.738 111.741 114.554 -0.125 0.000 3.058 402 T HA 0.621 4.974 4.350 0.005 0.000 0.247 402 T C 0.413 174.996 174.700 -0.194 0.000 0.987 402 T CA 1.456 63.344 62.100 -0.352 0.000 1.062 402 T CB 0.135 68.687 68.868 -0.527 0.000 1.048 402 T HN 1.710 nan 8.240 nan 0.000 0.468 403 F N 0.906 120.837 119.950 -0.031 0.000 2.741 403 F HA 0.770 5.300 4.527 0.005 0.000 0.311 403 F C -0.383 175.448 175.800 0.052 0.000 1.149 403 F CA -1.584 56.404 58.000 -0.021 0.000 0.930 403 F CB 0.772 39.687 39.000 -0.141 0.000 1.312 403 F HN 0.130 nan 8.300 nan 0.000 0.450 404 S N 1.152 117.069 115.700 0.361 0.000 2.614 404 S HA 0.616 5.089 4.470 0.005 0.000 0.265 404 S C -0.776 174.013 174.600 0.314 0.000 1.303 404 S CA -0.293 58.114 58.200 0.344 0.000 1.000 404 S CB 1.298 64.804 63.200 0.511 0.000 0.935 404 S HN 0.864 nan 8.310 nan 0.000 0.551 405 N N -0.076 118.693 118.700 0.116 0.000 2.235 405 N HA 0.266 5.008 4.740 0.005 0.000 0.293 405 N C -1.990 173.215 175.510 -0.508 0.000 1.083 405 N CA -0.645 52.384 53.050 -0.036 0.000 0.801 405 N CB 1.194 39.682 38.487 0.002 0.000 1.559 405 N HN 0.813 nan 8.380 nan 0.000 0.472 406 W N 5.529 126.487 121.300 -0.570 0.000 2.481 406 W HA 0.380 5.043 4.660 0.004 0.000 0.320 406 W C -2.486 173.706 176.519 -0.545 0.000 1.209 406 W CA -1.661 55.235 57.345 -0.748 0.000 1.400 406 W CB 0.201 29.466 29.460 -0.324 0.000 1.361 406 W HN 0.443 nan 8.180 nan 0.000 0.456 407 P HA 0.042 nan 4.420 nan 0.000 0.278 407 P C -0.478 176.852 177.300 0.050 0.000 1.258 407 P CA -0.503 62.523 63.100 -0.123 0.000 0.811 407 P CB 1.310 32.897 31.700 -0.188 0.000 1.063 408 V N 1.672 121.584 119.914 -0.003 0.000 2.529 408 V HA 0.355 4.478 4.120 0.005 0.000 0.292 408 V C 1.262 177.382 176.094 0.043 0.000 1.028 408 V CA 2.068 64.376 62.300 0.014 0.000 1.074 408 V CB -0.607 31.199 31.823 -0.028 0.000 0.958 408 V HN 0.969 nan 8.190 nan 0.000 0.481 409 G N 4.496 113.346 108.800 0.082 0.000 2.307 409 G HA2 -0.187 3.775 3.960 0.005 0.000 0.210 409 G HA3 -0.187 3.775 3.960 0.005 0.000 0.210 409 G C 0.043 175.028 174.900 0.141 0.000 1.005 409 G CA -0.067 45.086 45.100 0.088 0.000 0.634 409 G HN 1.244 nan 8.290 nan 0.000 0.496 410 V N 4.508 124.537 119.914 0.193 0.000 2.372 410 V HA 0.389 4.512 4.120 0.005 0.000 0.261 410 V C 0.790 177.160 176.094 0.460 0.000 1.055 410 V CA -0.417 62.033 62.300 0.250 0.000 0.930 410 V CB 0.731 32.638 31.823 0.140 0.000 1.031 410 V HN 0.667 nan 8.190 nan 0.000 0.479 411 N N 5.080 123.999 118.700 0.364 0.000 2.379 411 N HA 0.124 4.866 4.740 0.005 0.000 0.260 411 N C 1.078 176.903 175.510 0.525 0.000 1.254 411 N CA -0.676 52.612 53.050 0.397 0.000 0.958 411 N CB 0.925 39.568 38.487 0.259 0.000 1.208 411 N HN 0.328 nan 8.380 nan 0.000 0.532 412 R N -0.416 120.367 120.500 0.472 0.000 2.200 412 R HA -0.156 4.186 4.340 0.005 0.000 0.234 412 R C 1.659 178.207 176.300 0.413 0.000 1.127 412 R CA 1.301 57.702 56.100 0.502 0.000 0.989 412 R CB -0.995 29.478 30.300 0.288 0.000 0.869 412 R HN 0.738 nan 8.270 nan 0.000 0.459 413 Y N 1.206 121.634 120.300 0.213 0.000 2.177 413 Y HA -0.045 4.508 4.550 0.004 0.000 0.291 413 Y C 1.884 177.851 175.900 0.111 0.000 1.117 413 Y CA 1.877 60.054 58.100 0.129 0.000 1.114 413 Y CB -0.215 38.294 38.460 0.082 0.000 1.017 413 Y HN 0.291 nan 8.280 nan 0.000 0.505 414 E N -1.114 119.195 120.200 0.181 0.000 2.204 414 E HA -0.309 4.044 4.350 0.005 0.000 0.195 414 E C 1.938 178.501 176.600 -0.061 0.000 0.990 414 E CA 1.452 57.876 56.400 0.040 0.000 0.821 414 E CB -1.125 28.672 29.700 0.162 0.000 0.750 414 E HN 0.657 nan 8.360 nan 0.000 0.477 415 Y N 2.615 122.825 120.300 -0.152 0.000 2.128 415 Y HA -0.224 4.329 4.550 0.004 0.000 0.284 415 Y C 1.878 177.591 175.900 -0.313 0.000 1.154 415 Y CA 2.110 59.980 58.100 -0.383 0.000 1.149 415 Y CB -0.395 37.753 38.460 -0.519 0.000 0.976 415 Y HN 0.046 nan 8.280 nan 0.000 0.505 416 D N -0.681 119.563 120.400 -0.262 0.000 2.264 416 D HA -0.158 4.485 4.640 0.005 0.000 0.208 416 D C 1.875 178.001 176.300 -0.291 0.000 0.966 416 D CA 1.091 54.917 54.000 -0.290 0.000 0.864 416 D CB -0.073 40.644 40.800 -0.138 0.000 0.933 416 D HN 0.538 nan 8.370 nan 0.000 0.499 417 Q N -0.408 119.203 119.800 -0.316 0.000 2.224 417 Q HA -0.071 4.272 4.340 0.005 0.000 0.203 417 Q C 2.242 178.142 176.000 -0.167 0.000 0.970 417 Q CA 0.413 56.136 55.803 -0.134 0.000 0.865 417 Q CB 0.088 28.804 28.738 -0.036 0.000 0.922 417 Q HN 0.405 nan 8.270 nan 0.000 0.445 418 L N 0.852 121.839 121.223 -0.394 0.000 2.017 418 L HA -0.221 4.122 4.340 0.005 0.000 0.208 418 L C 2.525 179.078 176.870 -0.528 0.000 1.073 418 L CA 1.542 56.059 54.840 -0.539 0.000 0.745 418 L CB -0.260 41.388 42.059 -0.685 0.000 0.894 418 L HN 0.304 nan 8.230 nan 0.000 0.432 419 R N 0.339 120.572 120.500 -0.445 0.000 2.153 419 R HA 0.125 4.467 4.340 0.005 0.000 0.218 419 R C 1.059 177.203 176.300 -0.261 0.000 1.072 419 R CA 0.543 56.467 56.100 -0.294 0.000 0.990 419 R CB -0.682 29.466 30.300 -0.253 0.000 0.889 419 R HN 0.190 nan 8.270 nan 0.000 0.452 420 A N 4.338 127.003 122.820 -0.259 0.000 2.584 420 A HA 0.111 4.433 4.320 0.005 0.000 0.239 420 A C -1.979 175.423 177.584 -0.304 0.000 1.043 420 A CA -0.943 50.878 52.037 -0.361 0.000 0.756 420 A CB -0.244 18.770 19.000 0.023 0.000 0.963 420 A HN 0.191 nan 8.150 nan 0.000 0.511 421 P HA 0.271 nan 4.420 nan 0.000 0.275 421 P C -0.759 176.402 177.300 -0.231 0.000 1.228 421 P CA -0.139 62.626 63.100 -0.558 0.000 0.786 421 P CB 1.002 31.934 31.700 -1.280 0.000 0.927 422 V N 2.837 122.639 119.914 -0.187 0.000 2.326 422 V HA 0.489 4.611 4.120 0.005 0.000 0.281 422 V C 1.153 177.153 176.094 -0.157 0.000 1.015 422 V CA 0.647 62.875 62.300 -0.120 0.000 0.823 422 V CB 0.141 31.819 31.823 -0.242 0.000 1.009 422 V HN 1.081 nan 8.190 nan 0.000 0.436 423 G N 6.087 114.894 108.800 0.011 0.000 2.591 423 G HA2 -0.323 3.640 3.960 0.005 0.000 0.298 423 G HA3 -0.323 3.640 3.960 0.005 0.000 0.298 423 G C 0.660 175.642 174.900 0.136 0.000 1.195 423 G CA 0.693 45.864 45.100 0.119 0.000 0.989 423 G HN 0.673 nan 8.290 nan 0.000 0.551 424 R N -0.272 120.345 120.500 0.195 0.000 2.335 424 R HA 0.349 4.692 4.340 0.005 0.000 0.223 424 R C 0.149 176.637 176.300 0.314 0.000 0.940 424 R CA 0.146 56.457 56.100 0.351 0.000 1.086 424 R CB 0.346 30.704 30.300 0.098 0.000 1.073 424 R HN 0.229 nan 8.270 nan 0.000 0.504 425 V N 1.904 121.816 119.914 -0.002 0.000 2.348 425 V HA 0.194 4.317 4.120 0.005 0.000 0.270 425 V C -0.591 175.299 176.094 -0.340 0.000 1.037 425 V CA -0.537 61.637 62.300 -0.210 0.000 0.872 425 V CB 0.249 31.772 31.823 -0.500 0.000 1.002 425 V HN 0.057 nan 8.190 nan 0.000 0.464 426 Y N 4.222 124.267 120.300 -0.426 0.000 2.457 426 Y HA 0.722 5.275 4.550 0.004 0.000 0.333 426 Y C -0.209 175.337 175.900 -0.590 0.000 1.119 426 Y CA -1.161 56.716 58.100 -0.372 0.000 1.143 426 Y CB 1.690 40.022 38.460 -0.213 0.000 1.230 426 Y HN 0.485 nan 8.280 nan 0.000 0.469 427 F N -0.040 119.885 119.950 -0.043 0.000 2.563 427 F HA 0.684 5.213 4.527 0.004 0.000 0.316 427 F C 0.249 176.013 175.800 -0.061 0.000 1.076 427 F CA -0.609 57.357 58.000 -0.057 0.000 0.921 427 F CB 2.472 41.399 39.000 -0.122 0.000 1.209 427 F HN 0.348 nan 8.300 nan 0.000 0.462 428 T N 0.230 114.857 114.554 0.122 0.000 2.739 428 T HA 0.756 5.108 4.350 0.005 0.000 0.303 428 T C -0.785 173.824 174.700 -0.152 0.000 1.389 428 T CA 0.052 62.137 62.100 -0.025 0.000 1.001 428 T CB 1.530 70.378 68.868 -0.033 0.000 1.436 428 T HN 1.470 nan 8.240 nan 0.000 0.500 429 G N 1.313 109.974 108.800 -0.232 0.000 2.440 429 G HA2 0.104 4.067 3.960 0.005 0.000 0.684 429 G HA3 0.104 4.067 3.960 0.005 0.000 0.684 429 G C 0.240 174.892 174.900 -0.413 0.000 1.309 429 G CA 0.812 45.702 45.100 -0.349 0.000 0.931 429 G HN 1.075 nan 8.290 nan 0.000 0.612 430 E N -0.512 119.546 120.200 -0.236 0.000 2.171 430 E HA -0.249 4.104 4.350 0.005 0.000 0.197 430 E C 1.723 178.301 176.600 -0.036 0.000 0.997 430 E CA 2.740 59.102 56.400 -0.063 0.000 0.810 430 E CB -0.674 29.048 29.700 0.038 0.000 0.738 430 E HN 1.085 nan 8.360 nan 0.000 0.467 431 H N -0.490 118.611 119.070 0.051 0.000 2.546 431 H HA 0.120 4.679 4.556 0.005 0.000 0.277 431 H C 1.585 176.805 175.328 -0.180 0.000 1.004 431 H CA 1.364 57.392 56.048 -0.032 0.000 1.231 431 H CB -0.491 29.216 29.762 -0.092 0.000 1.382 431 H HN 0.368 nan 8.280 nan 0.000 0.580 432 T N -3.134 111.254 114.554 -0.276 0.000 3.022 432 T HA 0.081 4.434 4.350 0.005 0.000 0.250 432 T C 1.024 175.671 174.700 -0.089 0.000 1.060 432 T CA -0.003 61.935 62.100 -0.270 0.000 1.013 432 T CB -0.309 68.427 68.868 -0.220 0.000 0.982 432 T HN 0.278 nan 8.240 nan 0.000 0.508 433 S N 1.246 116.979 115.700 0.054 0.000 2.544 433 S HA 0.049 4.522 4.470 0.005 0.000 0.290 433 S C 1.271 176.023 174.600 0.253 0.000 1.276 433 S CA -0.267 58.035 58.200 0.170 0.000 1.075 433 S CB 0.407 63.748 63.200 0.234 0.000 0.849 433 S HN 0.506 nan 8.310 nan 0.000 0.494 434 E N 3.226 123.529 120.200 0.171 0.000 2.023 434 E HA -0.162 4.191 4.350 0.005 0.000 0.196 434 E C 0.772 177.212 176.600 -0.267 0.000 1.003 434 E CA 1.512 57.928 56.400 0.027 0.000 0.809 434 E CB -0.097 29.582 29.700 -0.034 0.000 0.755 434 E HN 0.813 nan 8.360 nan 0.000 0.449 435 H N -2.669 116.355 119.070 -0.077 0.000 2.923 435 H HA 0.128 4.687 4.556 0.005 0.000 0.268 435 H C -0.175 174.813 175.328 -0.568 0.000 1.148 435 H CA 0.131 55.940 56.048 -0.398 0.000 1.146 435 H CB 0.646 30.015 29.762 -0.655 0.000 1.607 435 H HN 0.218 nan 8.280 nan 0.000 0.566 436 Y N 1.089 121.562 120.300 0.287 0.000 2.712 436 Y HA 0.074 4.627 4.550 0.005 0.000 0.250 436 Y C 0.369 176.446 175.900 0.295 0.000 1.101 436 Y CA -1.117 57.159 58.100 0.293 0.000 1.118 436 Y CB -0.071 38.582 38.460 0.322 0.000 1.203 436 Y HN 0.150 nan 8.280 nan 0.000 0.587 437 N N 0.266 119.182 118.700 0.359 0.000 2.412 437 N HA 0.298 5.041 4.740 0.005 0.000 0.254 437 N C 1.215 176.850 175.510 0.208 0.000 1.232 437 N CA 1.064 54.291 53.050 0.294 0.000 0.880 437 N CB 0.707 39.392 38.487 0.330 0.000 1.076 437 N HN 0.441 nan 8.380 nan 0.000 0.458 438 G N -0.194 108.638 108.800 0.053 0.000 2.141 438 G HA2 -0.247 3.716 3.960 0.005 0.000 0.231 438 G HA3 -0.247 3.716 3.960 0.005 0.000 0.231 438 G C -0.836 173.613 174.900 -0.753 0.000 0.984 438 G CA 0.116 45.059 45.100 -0.262 0.000 0.660 438 G HN 0.662 nan 8.290 nan 0.000 0.525 439 Y N -1.918 118.282 120.300 -0.167 0.000 2.545 439 Y HA 0.523 5.076 4.550 0.005 0.000 0.348 439 Y C 1.492 177.235 175.900 -0.262 0.000 1.002 439 Y CA -0.575 57.337 58.100 -0.314 0.000 1.039 439 Y CB 1.611 39.680 38.460 -0.653 0.000 1.271 439 Y HN -0.065 nan 8.280 nan 0.000 0.467 440 V N 1.568 121.495 119.914 0.020 0.000 2.250 440 V HA -0.377 3.746 4.120 0.005 0.000 0.250 440 V C 2.408 178.541 176.094 0.065 0.000 1.060 440 V CA 2.733 65.055 62.300 0.037 0.000 1.030 440 V CB -0.745 31.119 31.823 0.069 0.000 0.643 440 V HN 0.977 nan 8.190 nan 0.000 0.445 441 H N 0.045 119.188 119.070 0.121 0.000 2.387 441 H HA -0.045 4.514 4.556 0.005 0.000 0.299 441 H C 2.380 177.822 175.328 0.189 0.000 1.090 441 H CA 1.679 57.775 56.048 0.080 0.000 1.332 441 H CB -0.970 28.709 29.762 -0.138 0.000 1.386 441 H HN 0.409 nan 8.280 nan 0.000 0.516 442 G N 1.160 109.875 108.800 -0.141 0.000 2.446 442 G HA2 -0.230 3.732 3.960 0.005 0.000 0.217 442 G HA3 -0.230 3.732 3.960 0.005 0.000 0.217 442 G C 2.070 177.053 174.900 0.138 0.000 1.168 442 G CA 1.733 46.923 45.100 0.150 0.000 0.771 442 G HN 0.649 nan 8.290 nan 0.000 0.551 443 A N 0.077 122.945 122.820 0.080 0.000 1.877 443 A HA -0.069 4.253 4.320 0.005 0.000 0.216 443 A C 2.213 179.853 177.584 0.092 0.000 1.186 443 A CA 1.839 53.911 52.037 0.059 0.000 0.620 443 A CB -0.806 18.224 19.000 0.049 0.000 0.822 443 A HN 0.521 nan 8.150 nan 0.000 0.443 444 Y N 0.451 120.769 120.300 0.030 0.000 2.081 444 Y HA -0.216 4.337 4.550 0.005 0.000 0.280 444 Y C 1.959 177.890 175.900 0.052 0.000 1.163 444 Y CA 2.145 60.268 58.100 0.038 0.000 1.135 444 Y CB -0.437 38.051 38.460 0.047 0.000 0.970 444 Y HN 0.204 nan 8.280 nan 0.000 0.498 445 L N -0.037 121.201 121.223 0.025 0.000 2.141 445 L HA -0.184 4.158 4.340 0.005 0.000 0.209 445 L C 2.769 179.620 176.870 -0.032 0.000 1.094 445 L CA 1.381 56.199 54.840 -0.036 0.000 0.763 445 L CB -0.748 41.448 42.059 0.229 0.000 0.908 445 L HN 0.423 nan 8.230 nan 0.000 0.437 446 S N -0.202 115.507 115.700 0.015 0.000 2.368 446 S HA -0.141 4.332 4.470 0.005 0.000 0.225 446 S C 2.144 176.707 174.600 -0.062 0.000 1.030 446 S CA 0.977 59.173 58.200 -0.007 0.000 0.999 446 S CB -1.203 61.983 63.200 -0.024 0.000 0.844 446 S HN 0.420 nan 8.310 nan 0.000 0.459 447 G N 2.430 111.169 108.800 -0.103 0.000 2.553 447 G HA2 -0.205 3.757 3.960 0.005 0.000 0.218 447 G HA3 -0.205 3.757 3.960 0.005 0.000 0.218 447 G C 1.408 176.217 174.900 -0.153 0.000 1.195 447 G CA 1.301 46.323 45.100 -0.129 0.000 0.779 447 G HN 0.584 nan 8.290 nan 0.000 0.577 448 I N 0.929 121.369 120.570 -0.217 0.000 2.163 448 I HA -0.179 3.994 4.170 0.005 0.000 0.243 448 I C 2.457 178.518 176.117 -0.093 0.000 1.085 448 I CA 1.723 62.915 61.300 -0.180 0.000 1.347 448 I CB -0.415 37.453 38.000 -0.221 0.000 1.044 448 I HN 0.112 nan 8.210 nan 0.000 0.408 449 D N 0.306 120.674 120.400 -0.053 0.000 2.084 449 D HA -0.155 4.487 4.640 0.005 0.000 0.194 449 D C 2.372 178.674 176.300 0.003 0.000 0.990 449 D CA 1.629 55.629 54.000 0.000 0.000 0.826 449 D CB -0.045 40.778 40.800 0.038 0.000 0.971 449 D HN 0.137 nan 8.370 nan 0.000 0.453 450 S N 0.012 115.705 115.700 -0.012 0.000 2.356 450 S HA -0.201 4.272 4.470 0.005 0.000 0.223 450 S C 2.096 176.680 174.600 -0.027 0.000 1.032 450 S CA 1.042 59.245 58.200 0.005 0.000 1.005 450 S CB -0.490 62.707 63.200 -0.005 0.000 0.867 450 S HN 0.369 nan 8.310 nan 0.000 0.449 451 A N 1.661 124.435 122.820 -0.077 0.000 1.884 451 A HA -0.260 4.063 4.320 0.005 0.000 0.219 451 A C 2.020 179.536 177.584 -0.113 0.000 1.197 451 A CA 2.016 53.981 52.037 -0.121 0.000 0.637 451 A CB -0.839 18.080 19.000 -0.136 0.000 0.827 451 A HN 0.579 nan 8.150 nan 0.000 0.450 452 E N -0.516 119.642 120.200 -0.070 0.000 2.077 452 E HA -0.171 4.182 4.350 0.005 0.000 0.193 452 E C 1.912 178.498 176.600 -0.024 0.000 0.989 452 E CA 1.292 57.664 56.400 -0.048 0.000 0.800 452 E CB -0.362 29.326 29.700 -0.021 0.000 0.746 452 E HN 0.732 nan 8.360 nan 0.000 0.452 453 I N 0.694 121.280 120.570 0.026 0.000 2.151 453 I HA -0.294 3.879 4.170 0.005 0.000 0.243 453 I C 2.475 178.607 176.117 0.024 0.000 1.080 453 I CA 0.849 62.209 61.300 0.101 0.000 1.339 453 I CB -0.248 37.870 38.000 0.196 0.000 1.039 453 I HN 0.149 nan 8.210 nan 0.000 0.409 454 L N 0.723 121.853 121.223 -0.155 0.000 2.109 454 L HA -0.071 4.272 4.340 0.005 0.000 0.207 454 L C 2.274 178.891 176.870 -0.422 0.000 1.086 454 L CA 1.596 56.103 54.840 -0.554 0.000 0.760 454 L CB -0.345 41.222 42.059 -0.819 0.000 0.910 454 L HN 0.103 nan 8.230 nan 0.000 0.437 455 I N -0.068 120.350 120.570 -0.252 0.000 2.264 455 I HA -0.306 3.867 4.170 0.005 0.000 0.248 455 I C 2.067 178.101 176.117 -0.138 0.000 1.111 455 I CA 1.290 62.479 61.300 -0.184 0.000 1.382 455 I CB -0.509 37.417 38.000 -0.123 0.000 1.060 455 I HN 0.355 nan 8.210 nan 0.000 0.418 456 N N -0.204 118.438 118.700 -0.097 0.000 2.244 456 N HA -0.169 4.573 4.740 0.005 0.000 0.183 456 N C 1.837 177.318 175.510 -0.049 0.000 1.016 456 N CA 1.133 54.157 53.050 -0.044 0.000 0.866 456 N CB -0.204 38.287 38.487 0.007 0.000 0.980 456 N HN 0.436 nan 8.380 nan 0.000 0.430 457 c N -0.556 117.982 118.600 -0.104 0.000 2.602 457 c HA 0.382 4.955 4.570 0.005 0.000 0.282 457 c C 2.652 176.641 174.090 -0.168 0.000 1.313 457 c CA 0.847 57.117 56.329 -0.098 0.000 1.699 457 c CB -1.173 41.288 42.510 -0.081 0.000 2.124 457 c HN 0.441 nan 8.230 nan 0.000 0.509 458 A N -0.431 122.140 122.820 -0.415 0.000 1.933 458 A HA -0.202 4.120 4.320 0.005 0.000 0.218 458 A C 2.164 179.690 177.584 -0.098 0.000 1.175 458 A CA 2.121 53.947 52.037 -0.352 0.000 0.628 458 A CB -0.708 17.919 19.000 -0.623 0.000 0.814 458 A HN 0.858 nan 8.150 nan 0.000 0.444 459 Q N -0.969 118.765 119.800 -0.111 0.000 2.389 459 Q HA 0.077 4.419 4.340 0.005 0.000 0.201 459 Q C 1.599 177.582 176.000 -0.028 0.000 0.956 459 Q CA 0.527 56.297 55.803 -0.055 0.000 0.871 459 Q CB 0.058 28.756 28.738 -0.067 0.000 0.990 459 Q HN 0.520 nan 8.270 nan 0.000 0.554 460 K N 0.189 120.570 120.400 -0.033 0.000 2.486 460 K HA -0.006 4.316 4.320 0.005 0.000 0.194 460 K C 0.232 176.834 176.600 0.004 0.000 1.033 460 K CA 0.409 56.689 56.287 -0.011 0.000 1.004 460 K CB 0.301 32.795 32.500 -0.011 0.000 0.798 460 K HN 0.076 nan 8.250 nan 0.000 0.495 461 K N 0.452 120.856 120.400 0.006 0.000 3.407 461 K HA -0.147 4.176 4.320 0.005 0.000 0.312 461 K C -0.494 176.129 176.600 0.039 0.000 1.302 461 K CA 0.988 57.293 56.287 0.031 0.000 0.931 461 K CB -1.226 31.294 32.500 0.034 0.000 1.257 461 K HN 0.296 nan 8.250 nan 0.000 0.454 462 M N -1.396 118.224 119.600 0.033 0.000 2.061 462 M HA 0.358 4.841 4.480 0.005 0.000 0.346 462 M C 0.174 176.512 176.300 0.063 0.000 1.112 462 M CA -0.524 54.804 55.300 0.046 0.000 1.021 462 M CB 1.325 33.949 32.600 0.040 0.000 1.530 462 M HN 0.046 nan 8.290 nan 0.000 0.437 463 c N 1.463 120.110 118.600 0.079 0.000 3.491 463 c HA 0.280 4.852 4.570 0.005 0.000 0.298 463 c C 0.954 175.105 174.090 0.102 0.000 1.424 463 c CA -0.239 56.158 56.329 0.112 0.000 1.772 463 c CB -0.433 42.161 42.510 0.139 0.000 2.447 463 c HN 0.886 nan 8.230 nan 0.000 0.670 464 K N 1.225 121.660 120.400 0.059 0.000 2.322 464 K HA 0.287 4.610 4.320 0.005 0.000 0.283 464 K C -1.025 175.561 176.600 -0.024 0.000 1.042 464 K CA 0.033 56.313 56.287 -0.011 0.000 0.958 464 K CB 0.393 32.863 32.500 -0.050 0.000 0.984 464 K HN 0.381 nan 8.250 nan 0.000 0.473 465 Y N 3.462 123.622 120.300 -0.234 0.000 2.429 465 Y HA 0.288 4.841 4.550 0.004 0.000 0.342 465 Y C -0.854 174.816 175.900 -0.384 0.000 1.004 465 Y CA -0.720 57.254 58.100 -0.210 0.000 1.075 465 Y CB 1.198 39.577 38.460 -0.135 0.000 1.214 465 Y HN 0.585 nan 8.280 nan 0.000 0.455 466 H N 5.840 124.531 119.070 -0.632 0.000 2.587 466 H HA 0.384 4.943 4.556 0.004 0.000 0.325 466 H C -0.197 174.840 175.328 -0.485 0.000 1.012 466 H CA -0.475 55.326 56.048 -0.411 0.000 1.213 466 H CB 1.148 30.759 29.762 -0.251 0.000 1.431 466 H HN 0.633 nan 8.280 nan 0.000 0.492 467 V N 0.000 119.832 119.914 -0.136 0.000 2.409 467 V HA 0.000 4.123 4.120 0.005 0.000 0.244 467 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 467 V CB 0.000 31.641 31.823 -0.303 0.000 1.184 467 V HN 0.000 nan 8.190 nan 0.000 0.556