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 3ahm_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSEFRYERP NIEKLKASFQ QALQSFQKAS NAEEQNEAMK EINQLRNDFS DATA SEQUENCE TMAQICYIRH TIDTNDEFYK QEQDFFDEVE PIVKGLVNDY YRALVSSPFR DATA SEQUENCE SQLEGKWGKQ LFALAEAELK TYSPDIVEDL QLENKLTSEY TKLVASAKIF DATA SEQUENCE FEGEERTLAQ LQPFVESPDR DMRKRASEAR FTFFQEHEEK FDEIYDQLVK DATA SEQUENCE VRTAIAQKLG FKNFVELGYA RLGRTDYNAE MVAKFRKQVE KHIVPIAVKL DATA SEQUENCE RERQRERIGV EKLKYYDEAF VFPTGNPMPK GDANWIIENG KKMYEELSPE DATA SEQUENCE TGEFFRYMIE HELMDLVAKK GKASGGYCTY IENYKAPFIF SNFTGTSGDI DATA SEQUENCE DVLTHEAGHA FQVYESRHYE IPEYNWPTLE ACEIHSMSME FFTWPWMKLF DATA SEQUENCE FKEDAEKYQF YHLSDALLFL PYGVAVDEFQ HFVYENPNAT PAERKQAWRA DATA SEQUENCE IERKYMPTKD YDGNDYLERG GFWQRQSHIY TTAFYYIDYT LAQICAFQFW DATA SEQUENCE KRSRENYKEA WNDYLTLCRQ GGSKPFTELV RVANLISPFE DGCVQSVVGG DATA SEQUENCE IEGWLNSVDD QSL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.419 176.600 -0.301 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.633 32.500 0.222 0.000 1.064 3 F N 2.636 122.166 119.950 -0.700 0.000 2.126 3 F HA -0.109 4.422 4.527 0.006 0.000 0.299 3 F C 1.782 177.120 175.800 -0.770 0.000 1.096 3 F CA 2.650 59.819 58.000 -1.386 0.000 1.255 3 F CB -0.400 38.170 39.000 -0.716 0.000 0.997 3 F HN 0.146 nan 8.300 nan 0.000 0.479 4 S N -0.629 114.814 115.700 -0.428 0.000 2.469 4 S HA -0.176 4.298 4.470 0.006 0.000 0.238 4 S C 1.497 175.926 174.600 -0.284 0.000 0.998 4 S CA 1.345 59.346 58.200 -0.332 0.000 0.957 4 S CB -0.716 62.425 63.200 -0.099 0.000 0.764 4 S HN 0.695 nan 8.310 nan 0.000 0.514 5 E N -0.047 120.007 120.200 -0.243 0.000 2.452 5 E HA 0.198 4.552 4.350 0.006 0.000 0.197 5 E C -0.602 176.024 176.600 0.044 0.000 1.022 5 E CA -0.441 55.926 56.400 -0.055 0.000 0.890 5 E CB 0.052 29.771 29.700 0.031 0.000 0.918 5 E HN 0.426 nan 8.360 nan 0.000 0.496 6 F N 2.215 121.925 119.950 -0.400 0.000 2.623 6 F HA 0.010 4.541 4.527 0.006 0.000 0.383 6 F C 1.155 176.855 175.800 -0.167 0.000 1.077 6 F CA -0.191 57.502 58.000 -0.513 0.000 1.268 6 F CB -0.052 38.394 39.000 -0.923 0.000 1.053 6 F HN -0.148 nan 8.300 nan 0.000 0.571 7 R N 4.169 124.809 120.500 0.233 0.000 2.242 7 R HA 0.115 4.459 4.340 0.006 0.000 0.334 7 R C -1.198 175.239 176.300 0.228 0.000 1.071 7 R CA -0.361 55.858 56.100 0.200 0.000 0.922 7 R CB 0.071 30.469 30.300 0.164 0.000 1.023 7 R HN 0.596 nan 8.270 nan 0.000 0.458 8 Y N 3.218 123.613 120.300 0.157 0.000 2.323 8 Y HA 0.253 4.807 4.550 0.006 0.000 0.331 8 Y C -0.856 175.156 175.900 0.186 0.000 1.092 8 Y CA -0.533 57.693 58.100 0.210 0.000 1.150 8 Y CB 1.153 39.815 38.460 0.337 0.000 1.200 8 Y HN 0.660 nan 8.280 nan 0.000 0.472 9 E N 6.367 126.069 120.200 -0.829 0.000 2.313 9 E HA 0.229 4.583 4.350 0.006 0.000 0.280 9 E C -1.337 174.831 176.600 -0.720 0.000 0.898 9 E CA -0.882 55.172 56.400 -0.577 0.000 0.803 9 E CB 0.915 30.485 29.700 -0.217 0.000 1.286 9 E HN 0.818 nan 8.360 nan 0.000 0.401 10 R N 4.905 125.039 120.500 -0.610 0.000 2.486 10 R HA 0.068 4.411 4.340 0.006 0.000 0.303 10 R C -2.047 174.098 176.300 -0.258 0.000 0.958 10 R CA -0.698 55.141 56.100 -0.434 0.000 1.077 10 R CB 0.149 30.137 30.300 -0.519 0.000 0.921 10 R HN 0.329 nan 8.270 nan 0.000 0.406 11 P HA -0.087 nan 4.420 nan 0.000 0.264 11 P C -0.932 176.444 177.300 0.127 0.000 1.183 11 P CA 0.176 63.372 63.100 0.159 0.000 0.763 11 P CB 0.415 32.421 31.700 0.510 0.000 0.807 12 N N 4.189 122.943 118.700 0.089 0.000 2.439 12 N HA 0.034 4.778 4.740 0.006 0.000 0.243 12 N C 0.948 176.513 175.510 0.092 0.000 1.088 12 N CA -0.002 53.082 53.050 0.056 0.000 0.940 12 N CB 0.072 38.573 38.487 0.023 0.000 1.180 12 N HN 0.159 nan 8.380 nan 0.000 0.505 13 I N 2.122 122.760 120.570 0.113 0.000 2.315 13 I HA -0.146 4.028 4.170 0.006 0.000 0.248 13 I C 1.857 177.982 176.117 0.012 0.000 1.117 13 I CA 0.844 62.181 61.300 0.061 0.000 1.404 13 I CB -0.627 37.412 38.000 0.065 0.000 1.071 13 I HN 0.523 nan 8.210 nan 0.000 0.419 14 E N 1.029 121.241 120.200 0.020 0.000 2.077 14 E HA -0.235 4.118 4.350 0.006 0.000 0.193 14 E C 2.154 178.759 176.600 0.008 0.000 0.989 14 E CA 1.083 57.487 56.400 0.007 0.000 0.800 14 E CB -0.214 29.491 29.700 0.008 0.000 0.746 14 E HN 0.467 nan 8.360 nan 0.000 0.452 15 K N 0.536 120.946 120.400 0.016 0.000 2.097 15 K HA -0.133 4.191 4.320 0.006 0.000 0.205 15 K C 2.196 178.811 176.600 0.025 0.000 1.050 15 K CA 0.657 56.955 56.287 0.018 0.000 0.938 15 K CB -0.112 32.400 32.500 0.019 0.000 0.718 15 K HN -0.002 nan 8.250 nan 0.000 0.442 16 L N 1.739 122.979 121.223 0.028 0.000 2.046 16 L HA -0.145 4.198 4.340 0.006 0.000 0.208 16 L C 1.750 178.639 176.870 0.032 0.000 1.077 16 L CA 1.811 56.669 54.840 0.030 0.000 0.747 16 L CB -0.336 41.717 42.059 -0.010 0.000 0.896 16 L HN 0.080 nan 8.230 nan 0.000 0.432 17 K N -0.428 119.964 120.400 -0.012 0.000 2.026 17 K HA -0.114 4.209 4.320 0.006 0.000 0.208 17 K C 2.090 178.715 176.600 0.042 0.000 1.048 17 K CA 1.402 57.680 56.287 -0.015 0.000 0.929 17 K CB -0.465 32.007 32.500 -0.046 0.000 0.713 17 K HN 0.474 nan 8.250 nan 0.000 0.439 18 A N 1.366 124.203 122.820 0.029 0.000 1.877 18 A HA -0.167 4.157 4.320 0.006 0.000 0.216 18 A C 2.300 179.906 177.584 0.037 0.000 1.186 18 A CA 1.979 54.033 52.037 0.029 0.000 0.620 18 A CB -0.656 18.353 19.000 0.015 0.000 0.822 18 A HN 0.193 nan 8.150 nan 0.000 0.443 19 S N -1.253 114.468 115.700 0.035 0.000 2.368 19 S HA -0.133 4.340 4.470 0.006 0.000 0.225 19 S C 1.672 176.272 174.600 -0.001 0.000 1.030 19 S CA 1.449 59.655 58.200 0.010 0.000 0.999 19 S CB -0.523 62.679 63.200 0.003 0.000 0.844 19 S HN 0.553 nan 8.310 nan 0.000 0.459 20 F N 2.085 121.985 119.950 -0.084 0.000 2.134 20 F HA -0.169 4.362 4.527 0.006 0.000 0.299 20 F C 2.698 178.448 175.800 -0.083 0.000 1.097 20 F CA 1.749 59.682 58.000 -0.112 0.000 1.264 20 F CB -0.278 38.637 39.000 -0.142 0.000 1.001 20 F HN 0.199 nan 8.300 nan 0.000 0.479 21 Q N -0.314 119.584 119.800 0.164 0.000 2.084 21 Q HA -0.240 4.104 4.340 0.006 0.000 0.202 21 Q C 2.181 178.200 176.000 0.032 0.000 0.978 21 Q CA 1.519 57.382 55.803 0.100 0.000 0.844 21 Q CB -0.107 28.672 28.738 0.069 0.000 0.898 21 Q HN 0.384 nan 8.270 nan 0.000 0.426 22 Q N -0.063 119.739 119.800 0.003 0.000 2.050 22 Q HA -0.145 4.198 4.340 0.006 0.000 0.202 22 Q C 2.059 178.036 176.000 -0.039 0.000 0.980 22 Q CA 1.579 57.374 55.803 -0.013 0.000 0.840 22 Q CB -0.496 28.231 28.738 -0.019 0.000 0.898 22 Q HN 0.505 nan 8.270 nan 0.000 0.424 23 A N 0.843 123.595 122.820 -0.113 0.000 1.902 23 A HA -0.134 4.189 4.320 0.006 0.000 0.217 23 A C 2.259 179.783 177.584 -0.099 0.000 1.181 23 A CA 1.044 52.984 52.037 -0.161 0.000 0.623 23 A CB -0.775 18.015 19.000 -0.350 0.000 0.818 23 A HN 0.313 nan 8.150 nan 0.000 0.443 24 L N -0.701 120.451 121.223 -0.119 0.000 2.046 24 L HA -0.262 4.081 4.340 0.006 0.000 0.208 24 L C 2.949 179.891 176.870 0.120 0.000 1.077 24 L CA 1.598 56.442 54.840 0.007 0.000 0.747 24 L CB -0.408 41.683 42.059 0.054 0.000 0.896 24 L HN 0.533 nan 8.230 nan 0.000 0.432 25 Q N -1.146 118.700 119.800 0.077 0.000 2.084 25 Q HA -0.182 4.162 4.340 0.006 0.000 0.202 25 Q C 2.324 178.382 176.000 0.097 0.000 0.978 25 Q CA 1.739 57.594 55.803 0.085 0.000 0.844 25 Q CB -0.122 28.648 28.738 0.053 0.000 0.898 25 Q HN 0.418 nan 8.270 nan 0.000 0.426 26 S N 0.660 116.408 115.700 0.079 0.000 2.368 26 S HA -0.153 4.321 4.470 0.006 0.000 0.225 26 S C 1.504 176.174 174.600 0.116 0.000 1.030 26 S CA 1.031 59.274 58.200 0.072 0.000 0.999 26 S CB -0.331 62.894 63.200 0.042 0.000 0.844 26 S HN 0.352 nan 8.310 nan 0.000 0.459 27 F N 2.285 122.249 119.950 0.024 0.000 2.075 27 F HA -0.191 4.340 4.527 0.006 0.000 0.297 27 F C 2.448 178.311 175.800 0.104 0.000 1.113 27 F CA 1.662 59.704 58.000 0.069 0.000 1.218 27 F CB -0.412 38.630 39.000 0.070 0.000 0.984 27 F HN 0.182 nan 8.300 nan 0.000 0.472 28 Q N -0.065 119.918 119.800 0.306 0.000 2.167 28 Q HA -0.177 4.167 4.340 0.006 0.000 0.202 28 Q C 1.704 177.756 176.000 0.087 0.000 0.970 28 Q CA 1.613 57.534 55.803 0.196 0.000 0.855 28 Q CB -0.190 28.665 28.738 0.195 0.000 0.911 28 Q HN 0.424 nan 8.270 nan 0.000 0.438 29 K N 0.312 120.757 120.400 0.076 0.000 2.444 29 K HA 0.223 4.546 4.320 0.006 0.000 0.193 29 K C 0.180 176.810 176.600 0.050 0.000 1.024 29 K CA -0.133 56.186 56.287 0.054 0.000 1.077 29 K CB 0.496 33.024 32.500 0.046 0.000 0.833 29 K HN 0.065 nan 8.250 nan 0.000 0.517 30 A N 1.524 124.368 122.820 0.039 0.000 2.565 30 A HA -0.004 4.320 4.320 0.006 0.000 0.237 30 A C 1.132 178.789 177.584 0.123 0.000 1.053 30 A CA 0.315 52.369 52.037 0.029 0.000 0.755 30 A CB 0.163 19.128 19.000 -0.058 0.000 0.980 30 A HN 0.335 nan 8.150 nan 0.000 0.506 31 S N 0.730 116.452 115.700 0.037 0.000 2.535 31 S HA 0.180 4.653 4.470 0.006 0.000 0.214 31 S C 0.228 174.796 174.600 -0.053 0.000 0.980 31 S CA 0.227 58.475 58.200 0.079 0.000 0.907 31 S CB -0.541 62.675 63.200 0.027 0.000 0.790 31 S HN 1.068 nan 8.310 nan 0.000 0.510 32 N N -0.841 117.599 118.700 -0.433 0.000 2.927 32 N HA 0.633 5.377 4.740 0.006 0.000 0.248 32 N C 0.398 175.214 175.510 -1.157 0.000 1.443 32 N CA -0.393 52.095 53.050 -0.936 0.000 0.870 32 N CB 0.598 38.838 38.487 -0.410 0.000 1.444 32 N HN -0.049 nan 8.380 nan 0.000 0.519 33 A N -0.204 121.965 122.820 -1.085 0.000 1.940 33 A HA -0.208 4.116 4.320 0.006 0.000 0.219 33 A C 1.760 179.203 177.584 -0.234 0.000 1.176 33 A CA 1.929 53.645 52.037 -0.535 0.000 0.631 33 A CB -0.997 17.860 19.000 -0.240 0.000 0.814 33 A HN 0.857 nan 8.150 nan 0.000 0.446 34 E N 0.030 120.103 120.200 -0.213 0.000 2.085 34 E HA -0.246 4.107 4.350 0.006 0.000 0.194 34 E C 1.853 178.413 176.600 -0.067 0.000 0.994 34 E CA 1.497 57.836 56.400 -0.101 0.000 0.801 34 E CB -0.180 29.461 29.700 -0.099 0.000 0.743 34 E HN 0.760 nan 8.360 nan 0.000 0.453 35 E N 0.083 120.211 120.200 -0.120 0.000 2.153 35 E HA -0.208 4.146 4.350 0.006 0.000 0.194 35 E C 2.275 178.854 176.600 -0.034 0.000 0.988 35 E CA 0.944 57.300 56.400 -0.072 0.000 0.811 35 E CB -0.036 29.610 29.700 -0.090 0.000 0.746 35 E HN 0.419 nan 8.360 nan 0.000 0.466 36 Q N 0.374 120.124 119.800 -0.083 0.000 2.123 36 Q HA -0.095 4.249 4.340 0.006 0.000 0.199 36 Q C 1.903 178.042 176.000 0.232 0.000 0.966 36 Q CA 0.693 56.476 55.803 -0.034 0.000 0.845 36 Q CB -0.057 28.517 28.738 -0.274 0.000 0.907 36 Q HN 0.243 nan 8.270 nan 0.000 0.439 37 N N 1.292 120.135 118.700 0.238 0.000 2.104 37 N HA -0.171 4.573 4.740 0.006 0.000 0.190 37 N C 1.515 177.193 175.510 0.280 0.000 1.024 37 N CA 1.282 54.578 53.050 0.409 0.000 0.853 37 N CB -0.142 38.537 38.487 0.320 0.000 1.008 37 N HN 0.393 nan 8.380 nan 0.000 0.424 38 E N 0.715 121.004 120.200 0.148 0.000 2.072 38 E HA -0.055 4.299 4.350 0.006 0.000 0.191 38 E C 1.953 178.586 176.600 0.054 0.000 0.985 38 E CA 1.087 57.538 56.400 0.085 0.000 0.801 38 E CB -0.103 29.621 29.700 0.039 0.000 0.750 38 E HN 0.352 nan 8.360 nan 0.000 0.452 39 A N 1.195 124.064 122.820 0.081 0.000 1.930 39 A HA -0.147 4.177 4.320 0.006 0.000 0.217 39 A C 2.175 179.728 177.584 -0.052 0.000 1.175 39 A CA 1.174 53.238 52.037 0.044 0.000 0.627 39 A CB -0.422 18.680 19.000 0.170 0.000 0.815 39 A HN 0.118 nan 8.150 nan 0.000 0.443 40 M N -0.537 119.078 119.600 0.024 0.000 2.117 40 M HA -0.182 4.302 4.480 0.006 0.000 0.262 40 M C 2.066 178.190 176.300 -0.294 0.000 1.065 40 M CA 1.736 56.913 55.300 -0.204 0.000 1.114 40 M CB -0.335 32.162 32.600 -0.171 0.000 1.361 40 M HN 0.322 nan 8.290 nan 0.000 0.408 41 K N 0.160 120.490 120.400 -0.117 0.000 2.097 41 K HA -0.153 4.170 4.320 0.006 0.000 0.206 41 K C 1.762 178.276 176.600 -0.143 0.000 1.049 41 K CA 1.315 57.550 56.287 -0.088 0.000 0.933 41 K CB -0.161 32.366 32.500 0.045 0.000 0.717 41 K HN 0.482 nan 8.250 nan 0.000 0.442 42 E N 0.790 120.897 120.200 -0.156 0.000 2.072 42 E HA -0.132 4.221 4.350 0.006 0.000 0.191 42 E C 2.078 178.505 176.600 -0.289 0.000 0.985 42 E CA 0.839 57.131 56.400 -0.179 0.000 0.801 42 E CB -0.108 29.497 29.700 -0.158 0.000 0.750 42 E HN 0.282 nan 8.360 nan 0.000 0.452 43 I N 1.868 122.169 120.570 -0.448 0.000 2.226 43 I HA -0.249 3.925 4.170 0.006 0.000 0.245 43 I C 1.973 177.803 176.117 -0.478 0.000 1.100 43 I CA 0.790 61.678 61.300 -0.688 0.000 1.374 43 I CB -0.268 37.075 38.000 -1.096 0.000 1.057 43 I HN 0.092 nan 8.210 nan 0.000 0.413 44 N N 0.427 118.881 118.700 -0.410 0.000 2.188 44 N HA -0.220 4.524 4.740 0.006 0.000 0.184 44 N C 1.825 177.242 175.510 -0.157 0.000 1.018 44 N CA 1.033 53.915 53.050 -0.279 0.000 0.858 44 N CB -0.313 38.010 38.487 -0.274 0.000 0.989 44 N HN 0.327 nan 8.380 nan 0.000 0.426 45 Q N 1.135 120.851 119.800 -0.140 0.000 2.084 45 Q HA 0.048 4.392 4.340 0.006 0.000 0.202 45 Q C 2.068 178.037 176.000 -0.051 0.000 0.978 45 Q CA 1.099 56.853 55.803 -0.081 0.000 0.844 45 Q CB -0.372 28.320 28.738 -0.076 0.000 0.898 45 Q HN 0.348 nan 8.270 nan 0.000 0.426 46 L N -0.302 120.879 121.223 -0.070 0.000 2.046 46 L HA -0.197 4.147 4.340 0.006 0.000 0.208 46 L C 2.546 179.459 176.870 0.071 0.000 1.077 46 L CA 1.625 56.465 54.840 0.001 0.000 0.747 46 L CB -0.353 41.700 42.059 -0.011 0.000 0.896 46 L HN 0.199 nan 8.230 nan 0.000 0.432 47 R N -0.106 120.414 120.500 0.034 0.000 2.092 47 R HA -0.130 4.213 4.340 0.006 0.000 0.231 47 R C 2.001 178.369 176.300 0.113 0.000 1.119 47 R CA 1.670 57.817 56.100 0.078 0.000 0.970 47 R CB -0.441 29.854 30.300 -0.010 0.000 0.864 47 R HN 0.502 nan 8.270 nan 0.000 0.440 48 N N 0.149 118.877 118.700 0.047 0.000 2.188 48 N HA -0.123 4.621 4.740 0.006 0.000 0.184 48 N C 0.944 176.487 175.510 0.056 0.000 1.018 48 N CA 0.916 53.991 53.050 0.043 0.000 0.858 48 N CB 0.065 38.554 38.487 0.002 0.000 0.989 48 N HN 0.157 nan 8.380 nan 0.000 0.426 49 D N 0.311 120.752 120.400 0.068 0.000 2.149 49 D HA -0.121 4.522 4.640 0.006 0.000 0.201 49 D C 1.502 177.888 176.300 0.144 0.000 0.972 49 D CA 0.626 54.669 54.000 0.071 0.000 0.835 49 D CB -0.247 40.588 40.800 0.058 0.000 0.966 49 D HN 0.190 nan 8.370 nan 0.000 0.476 50 F N 2.022 122.017 119.950 0.075 0.000 2.113 50 F HA -0.199 4.332 4.527 0.006 0.000 0.297 50 F C 2.515 178.416 175.800 0.169 0.000 1.103 50 F CA 1.776 59.862 58.000 0.144 0.000 1.248 50 F CB -0.437 38.635 39.000 0.120 0.000 0.999 50 F HN -0.048 nan 8.300 nan 0.000 0.475 51 S N -1.065 114.706 115.700 0.118 0.000 2.383 51 S HA -0.222 4.252 4.470 0.006 0.000 0.229 51 S C 2.027 176.604 174.600 -0.039 0.000 1.030 51 S CA 1.744 59.950 58.200 0.009 0.000 1.002 51 S CB -1.378 61.894 63.200 0.119 0.000 0.829 51 S HN 0.459 nan 8.310 nan 0.000 0.467 52 T N 2.832 117.396 114.554 0.017 0.000 2.635 52 T HA -0.081 4.273 4.350 0.006 0.000 0.267 52 T C 1.903 176.650 174.700 0.079 0.000 1.040 52 T CA 1.945 64.079 62.100 0.056 0.000 1.156 52 T CB -0.410 68.493 68.868 0.057 0.000 0.863 52 T HN 0.313 nan 8.240 nan 0.000 0.430 53 M N 0.841 120.475 119.600 0.057 0.000 2.175 53 M HA 0.105 4.589 4.480 0.006 0.000 0.264 53 M C 2.793 179.092 176.300 -0.001 0.000 1.063 53 M CA 1.150 56.560 55.300 0.184 0.000 1.119 53 M CB -1.599 31.113 32.600 0.187 0.000 1.377 53 M HN 0.307 nan 8.290 nan 0.000 0.415 54 A N -0.095 122.437 122.820 -0.480 0.000 1.933 54 A HA -0.169 4.155 4.320 0.006 0.000 0.218 54 A C 2.170 179.414 177.584 -0.567 0.000 1.175 54 A CA 1.310 52.627 52.037 -1.199 0.000 0.628 54 A CB -0.432 18.029 19.000 -0.898 0.000 0.814 54 A HN 0.449 nan 8.150 nan 0.000 0.444 55 Q N -0.460 119.216 119.800 -0.207 0.000 2.137 55 Q HA 0.082 4.426 4.340 0.006 0.000 0.198 55 Q C 2.075 178.107 176.000 0.053 0.000 0.960 55 Q CA 0.898 56.686 55.803 -0.025 0.000 0.847 55 Q CB -0.387 28.391 28.738 0.068 0.000 0.915 55 Q HN 0.770 nan 8.270 nan 0.000 0.448 56 I N -0.009 120.620 120.570 0.098 0.000 2.286 56 I HA -0.298 3.876 4.170 0.006 0.000 0.248 56 I C 2.602 178.696 176.117 -0.038 0.000 1.115 56 I CA 0.796 62.180 61.300 0.140 0.000 1.392 56 I CB -0.276 37.864 38.000 0.233 0.000 1.065 56 I HN 0.252 nan 8.210 nan 0.000 0.418 57 C N 0.277 119.538 119.300 -0.065 0.000 2.453 57 C HA -0.250 4.214 4.460 0.006 0.000 0.277 57 C C 2.906 177.857 174.990 -0.067 0.000 1.262 57 C CA 0.785 59.722 59.018 -0.135 0.000 1.718 57 C CB -0.948 26.764 27.740 -0.047 0.000 2.031 57 C HN 0.583 nan 8.230 nan 0.000 0.480 58 Y N 1.607 121.798 120.300 -0.182 0.000 2.128 58 Y HA -0.134 4.420 4.550 0.006 0.000 0.284 58 Y C 2.081 177.928 175.900 -0.087 0.000 1.154 58 Y CA 2.169 60.196 58.100 -0.122 0.000 1.149 58 Y CB -0.545 37.792 38.460 -0.204 0.000 0.976 58 Y HN 0.382 nan 8.280 nan 0.000 0.505 59 I N -0.104 120.397 120.570 -0.115 0.000 2.142 59 I HA -0.342 3.832 4.170 0.006 0.000 0.240 59 I C 2.472 178.479 176.117 -0.184 0.000 1.078 59 I CA 1.744 62.933 61.300 -0.185 0.000 1.343 59 I CB -0.430 37.360 38.000 -0.351 0.000 1.046 59 I HN 0.126 nan 8.210 nan 0.000 0.405 60 R N -0.634 119.717 120.500 -0.247 0.000 2.148 60 R HA -0.193 4.151 4.340 0.006 0.000 0.227 60 R C 2.283 178.449 176.300 -0.224 0.000 1.103 60 R CA 1.176 57.058 56.100 -0.363 0.000 0.983 60 R CB -0.455 29.248 30.300 -0.995 0.000 0.874 60 R HN 0.458 nan 8.270 nan 0.000 0.451 61 H N 0.627 119.556 119.070 -0.235 0.000 2.343 61 H HA -0.035 4.525 4.556 0.006 0.000 0.303 61 H C 1.983 177.258 175.328 -0.088 0.000 1.068 61 H CA 2.099 58.100 56.048 -0.077 0.000 1.359 61 H CB -0.180 29.561 29.762 -0.036 0.000 1.402 61 H HN 0.130 nan 8.280 nan 0.000 0.515 62 T N -1.360 112.951 114.554 -0.405 0.000 2.915 62 T HA -0.070 4.284 4.350 0.006 0.000 0.269 62 T C 2.228 176.934 174.700 0.009 0.000 1.071 62 T CA 1.291 63.148 62.100 -0.404 0.000 1.132 62 T CB -0.501 67.956 68.868 -0.686 0.000 0.878 62 T HN 0.339 nan 8.240 nan 0.000 0.479 63 I N 1.370 122.006 120.570 0.110 0.000 2.226 63 I HA -0.036 4.138 4.170 0.006 0.000 0.245 63 I C 0.804 176.944 176.117 0.038 0.000 1.100 63 I CA 1.315 62.719 61.300 0.174 0.000 1.374 63 I CB -0.005 38.051 38.000 0.094 0.000 1.057 63 I HN 0.263 nan 8.210 nan 0.000 0.413 64 D N -0.327 120.066 120.400 -0.012 0.000 2.346 64 D HA 0.075 4.719 4.640 0.006 0.000 0.255 64 D C 0.888 177.169 176.300 -0.031 0.000 1.276 64 D CA -0.163 53.833 54.000 -0.007 0.000 0.941 64 D CB 0.734 41.555 40.800 0.036 0.000 1.199 64 D HN 0.087 nan 8.370 nan 0.000 0.537 65 T N 0.003 114.485 114.554 -0.120 0.000 3.098 65 T HA -0.057 4.297 4.350 0.006 0.000 0.266 65 T C 1.040 175.775 174.700 0.058 0.000 1.145 65 T CA 0.733 62.738 62.100 -0.158 0.000 1.092 65 T CB -0.336 68.403 68.868 -0.215 0.000 0.908 65 T HN 0.303 nan 8.240 nan 0.000 0.526 66 N N 0.994 119.726 118.700 0.053 0.000 2.353 66 N HA 0.036 4.780 4.740 0.006 0.000 0.185 66 N C 0.113 175.686 175.510 0.105 0.000 1.098 66 N CA -0.111 52.983 53.050 0.072 0.000 0.872 66 N CB 0.162 38.676 38.487 0.045 0.000 0.970 66 N HN 0.357 nan 8.380 nan 0.000 0.467 67 D N 1.564 122.049 120.400 0.142 0.000 2.363 67 D HA -0.052 4.591 4.640 0.006 0.000 0.263 67 D C 0.772 177.184 176.300 0.187 0.000 1.258 67 D CA 0.292 54.403 54.000 0.184 0.000 0.907 67 D CB 0.764 41.725 40.800 0.268 0.000 1.107 67 D HN 0.073 nan 8.370 nan 0.000 0.495 68 E N 3.418 123.704 120.200 0.143 0.000 2.110 68 E HA -0.179 4.175 4.350 0.006 0.000 0.193 68 E C 1.543 178.202 176.600 0.099 0.000 0.988 68 E CA 0.553 57.019 56.400 0.110 0.000 0.804 68 E CB -0.273 29.481 29.700 0.090 0.000 0.745 68 E HN 0.629 nan 8.360 nan 0.000 0.458 69 F N 0.631 120.553 119.950 -0.047 0.000 2.075 69 F HA -0.248 4.282 4.527 0.006 0.000 0.297 69 F C 1.952 177.588 175.800 -0.274 0.000 1.113 69 F CA 1.432 59.316 58.000 -0.193 0.000 1.218 69 F CB -0.646 38.164 39.000 -0.317 0.000 0.984 69 F HN -0.001 nan 8.300 nan 0.000 0.472 70 Y N 0.193 120.410 120.300 -0.138 0.000 2.571 70 Y HA -0.061 4.492 4.550 0.006 0.000 0.294 70 Y C 2.228 178.007 175.900 -0.202 0.000 1.141 70 Y CA 1.169 59.118 58.100 -0.252 0.000 1.308 70 Y CB -0.629 37.800 38.460 -0.052 0.000 1.002 70 Y HN 0.077 nan 8.280 nan 0.000 0.551 71 K N 0.976 121.366 120.400 -0.016 0.000 2.031 71 K HA -0.184 4.140 4.320 0.006 0.000 0.205 71 K C 2.096 178.607 176.600 -0.148 0.000 1.049 71 K CA 1.624 57.842 56.287 -0.115 0.000 0.939 71 K CB -0.421 32.104 32.500 0.042 0.000 0.717 71 K HN 0.365 nan 8.250 nan 0.000 0.438 72 Q N 0.201 119.918 119.800 -0.138 0.000 2.030 72 Q HA -0.198 4.146 4.340 0.006 0.000 0.204 72 Q C 1.509 177.430 176.000 -0.130 0.000 0.986 72 Q CA 1.807 57.535 55.803 -0.125 0.000 0.843 72 Q CB -0.103 28.549 28.738 -0.144 0.000 0.904 72 Q HN 0.297 nan 8.270 nan 0.000 0.420 73 E N 0.395 120.427 120.200 -0.281 0.000 2.110 73 E HA -0.221 4.133 4.350 0.006 0.000 0.193 73 E C 1.903 178.628 176.600 0.210 0.000 0.988 73 E CA 1.233 57.561 56.400 -0.119 0.000 0.804 73 E CB -0.188 29.288 29.700 -0.374 0.000 0.745 73 E HN 0.389 nan 8.360 nan 0.000 0.458 74 Q N 1.194 121.029 119.800 0.059 0.000 2.079 74 Q HA -0.124 4.220 4.340 0.006 0.000 0.200 74 Q C 1.460 177.532 176.000 0.120 0.000 0.974 74 Q CA 1.480 57.341 55.803 0.097 0.000 0.840 74 Q CB -0.128 28.435 28.738 -0.292 0.000 0.898 74 Q HN 0.137 nan 8.270 nan 0.000 0.430 75 D N -0.488 119.936 120.400 0.040 0.000 2.149 75 D HA -0.167 4.477 4.640 0.006 0.000 0.198 75 D C 1.572 177.922 176.300 0.083 0.000 0.990 75 D CA 1.030 55.061 54.000 0.051 0.000 0.839 75 D CB -0.397 40.422 40.800 0.030 0.000 0.948 75 D HN 0.327 nan 8.370 nan 0.000 0.460 76 F N 0.890 120.816 119.950 -0.041 0.000 2.095 76 F HA -0.220 4.310 4.527 0.006 0.000 0.298 76 F C 2.032 177.772 175.800 -0.100 0.000 1.104 76 F CA 1.295 59.227 58.000 -0.112 0.000 1.232 76 F CB -0.556 38.308 39.000 -0.227 0.000 0.987 76 F HN -0.185 nan 8.300 nan 0.000 0.475 77 F N 1.145 121.050 119.950 -0.076 0.000 2.171 77 F HA -0.169 4.362 4.527 0.006 0.000 0.300 77 F C 2.351 178.089 175.800 -0.104 0.000 1.090 77 F CA 1.717 59.636 58.000 -0.134 0.000 1.293 77 F CB -0.920 38.103 39.000 0.039 0.000 1.013 77 F HN -0.011 nan 8.300 nan 0.000 0.486 78 D N 0.026 120.496 120.400 0.116 0.000 2.182 78 D HA -0.156 4.488 4.640 0.006 0.000 0.201 78 D C 2.086 178.386 176.300 0.000 0.000 0.986 78 D CA 1.176 55.218 54.000 0.069 0.000 0.847 78 D CB -0.265 40.576 40.800 0.068 0.000 0.942 78 D HN 0.422 nan 8.370 nan 0.000 0.467 79 E N -0.112 120.042 120.200 -0.076 0.000 2.086 79 E HA -0.069 4.285 4.350 0.006 0.000 0.190 79 E C 2.221 178.716 176.600 -0.175 0.000 0.975 79 E CA 0.655 56.989 56.400 -0.111 0.000 0.813 79 E CB 0.402 30.034 29.700 -0.114 0.000 0.768 79 E HN 0.244 nan 8.360 nan 0.000 0.457 80 V N -1.473 118.239 119.914 -0.337 0.000 3.354 80 V HA 0.041 4.164 4.120 0.006 0.000 0.258 80 V C 1.613 177.605 176.094 -0.170 0.000 1.159 80 V CA 0.709 62.809 62.300 -0.334 0.000 1.125 80 V CB -0.082 31.352 31.823 -0.648 0.000 0.774 80 V HN 0.051 nan 8.190 nan 0.000 0.464 81 E N 1.442 121.638 120.200 -0.006 0.000 2.110 81 E HA -0.128 4.226 4.350 0.006 0.000 0.193 81 E C -0.317 176.251 176.600 -0.055 0.000 0.988 81 E CA 1.721 58.166 56.400 0.075 0.000 0.804 81 E CB -1.100 28.711 29.700 0.184 0.000 0.745 81 E HN 0.570 nan 8.360 nan 0.000 0.458 82 P HA -0.121 nan 4.420 nan 0.000 0.220 82 P C 1.183 178.428 177.300 -0.092 0.000 1.148 82 P CA 0.869 63.955 63.100 -0.023 0.000 0.803 82 P CB 0.095 31.813 31.700 0.029 0.000 0.782 83 I N -1.214 119.265 120.570 -0.151 0.000 2.286 83 I HA -0.127 4.047 4.170 0.006 0.000 0.245 83 I C 2.165 178.070 176.117 -0.353 0.000 1.104 83 I CA 1.374 62.549 61.300 -0.208 0.000 1.397 83 I CB -1.407 36.469 38.000 -0.206 0.000 1.072 83 I HN -0.126 nan 8.210 nan 0.000 0.417 84 V N 1.184 120.844 119.914 -0.424 0.000 2.490 84 V HA -0.254 3.870 4.120 0.006 0.000 0.250 84 V C 2.567 178.361 176.094 -0.500 0.000 1.061 84 V CA 1.652 63.614 62.300 -0.564 0.000 1.064 84 V CB -0.829 30.565 31.823 -0.715 0.000 0.670 84 V HN 0.419 nan 8.190 nan 0.000 0.461 85 K N 0.565 120.732 120.400 -0.388 0.000 2.097 85 K HA -0.139 4.185 4.320 0.006 0.000 0.206 85 K C 2.143 178.312 176.600 -0.719 0.000 1.049 85 K CA 1.579 57.618 56.287 -0.413 0.000 0.933 85 K CB -0.512 31.840 32.500 -0.247 0.000 0.717 85 K HN 0.489 nan 8.250 nan 0.000 0.442 86 G N 1.283 109.596 108.800 -0.812 0.000 2.408 86 G HA2 -0.196 3.768 3.960 0.006 0.000 0.217 86 G HA3 -0.196 3.768 3.960 0.006 0.000 0.217 86 G C 1.475 175.981 174.900 -0.657 0.000 1.150 86 G CA 0.575 45.063 45.100 -1.019 0.000 0.776 86 G HN 0.199 nan 8.290 nan 0.000 0.542 87 L N 0.270 121.092 121.223 -0.669 0.000 2.046 87 L HA -0.080 4.264 4.340 0.006 0.000 0.208 87 L C 2.979 179.375 176.870 -0.790 0.000 1.077 87 L CA 0.528 54.822 54.840 -0.909 0.000 0.747 87 L CB -0.521 40.674 42.059 -1.439 0.000 0.896 87 L HN 0.081 nan 8.230 nan 0.000 0.432 88 V N 0.243 119.766 119.914 -0.653 0.000 2.407 88 V HA -0.281 3.843 4.120 0.006 0.000 0.248 88 V C 2.213 178.020 176.094 -0.478 0.000 1.055 88 V CA 2.073 64.089 62.300 -0.474 0.000 1.049 88 V CB -0.845 30.664 31.823 -0.523 0.000 0.662 88 V HN 0.537 nan 8.190 nan 0.000 0.455 89 N N 0.576 119.018 118.700 -0.431 0.000 2.069 89 N HA -0.206 4.538 4.740 0.006 0.000 0.191 89 N C 1.530 176.974 175.510 -0.110 0.000 1.031 89 N CA 1.894 54.804 53.050 -0.234 0.000 0.852 89 N CB -0.204 38.091 38.487 -0.319 0.000 1.018 89 N HN 0.462 nan 8.380 nan 0.000 0.423 90 D N -0.668 119.656 120.400 -0.127 0.000 2.092 90 D HA -0.213 4.431 4.640 0.006 0.000 0.193 90 D C 1.655 177.979 176.300 0.041 0.000 0.994 90 D CA 1.088 55.081 54.000 -0.011 0.000 0.828 90 D CB -0.704 40.101 40.800 0.008 0.000 0.963 90 D HN 0.411 nan 8.370 nan 0.000 0.450 91 Y N 1.202 121.465 120.300 -0.062 0.000 2.128 91 Y HA -0.318 4.236 4.550 0.006 0.000 0.284 91 Y C 2.199 178.015 175.900 -0.141 0.000 1.154 91 Y CA 1.411 59.422 58.100 -0.149 0.000 1.149 91 Y CB -0.829 37.553 38.460 -0.131 0.000 0.976 91 Y HN -0.041 nan 8.280 nan 0.000 0.505 92 Y N 0.677 120.701 120.300 -0.460 0.000 2.224 92 Y HA -0.150 4.404 4.550 0.006 0.000 0.289 92 Y C 2.697 178.413 175.900 -0.307 0.000 1.146 92 Y CA 1.406 59.186 58.100 -0.534 0.000 1.182 92 Y CB -0.885 37.383 38.460 -0.320 0.000 0.983 92 Y HN 0.166 nan 8.280 nan 0.000 0.524 93 R N -0.449 120.048 120.500 -0.004 0.000 2.081 93 R HA -0.146 4.198 4.340 0.006 0.000 0.235 93 R C 2.477 178.785 176.300 0.014 0.000 1.131 93 R CA 1.272 57.380 56.100 0.014 0.000 0.960 93 R CB -0.511 29.810 30.300 0.035 0.000 0.856 93 R HN 0.288 nan 8.270 nan 0.000 0.436 94 A N 1.106 123.918 122.820 -0.014 0.000 1.873 94 A HA -0.136 4.188 4.320 0.006 0.000 0.215 94 A C 2.070 179.735 177.584 0.136 0.000 1.186 94 A CA 0.856 52.940 52.037 0.078 0.000 0.616 94 A CB -0.506 18.523 19.000 0.048 0.000 0.823 94 A HN 0.223 nan 8.150 nan 0.000 0.442 95 L N 0.730 121.844 121.223 -0.183 0.000 1.971 95 L HA -0.190 4.153 4.340 0.006 0.000 0.215 95 L C 2.591 179.591 176.870 0.217 0.000 1.072 95 L CA 2.776 57.558 54.840 -0.096 0.000 0.758 95 L CB -0.656 41.024 42.059 -0.632 0.000 0.889 95 L HN 0.423 nan 8.230 nan 0.000 0.433 96 V N -2.677 117.299 119.914 0.102 0.000 2.594 96 V HA -0.120 4.004 4.120 0.006 0.000 0.253 96 V C 2.031 178.228 176.094 0.172 0.000 1.069 96 V CA 1.698 64.129 62.300 0.217 0.000 1.082 96 V CB -1.383 30.492 31.823 0.087 0.000 0.680 96 V HN 0.698 nan 8.190 nan 0.000 0.469 97 S N -0.460 115.324 115.700 0.140 0.000 2.557 97 S HA 0.233 4.707 4.470 0.006 0.000 0.223 97 S C 0.972 175.629 174.600 0.096 0.000 0.969 97 S CA 0.354 58.610 58.200 0.093 0.000 0.927 97 S CB -0.312 62.927 63.200 0.065 0.000 0.806 97 S HN 0.706 nan 8.310 nan 0.000 0.489 98 S N 3.505 119.315 115.700 0.184 0.000 2.549 98 S HA 0.215 4.689 4.470 0.006 0.000 0.286 98 S C -1.027 173.535 174.600 -0.063 0.000 1.314 98 S CA -1.014 57.259 58.200 0.121 0.000 1.062 98 S CB 0.727 64.105 63.200 0.297 0.000 0.865 98 S HN 0.309 nan 8.310 nan 0.000 0.498 99 P HA 0.024 nan 4.420 nan 0.000 0.234 99 P C 0.109 177.110 177.300 -0.497 0.000 1.167 99 P CA 0.782 63.606 63.100 -0.459 0.000 0.763 99 P CB -0.091 31.214 31.700 -0.658 0.000 0.835 100 F N -0.474 119.477 119.950 0.001 0.000 2.647 100 F HA 0.383 4.914 4.527 0.007 0.000 0.300 100 F C 2.276 178.103 175.800 0.044 0.000 1.106 100 F CA -0.856 57.148 58.000 0.007 0.000 1.313 100 F CB -0.650 38.342 39.000 -0.013 0.000 1.007 100 F HN -0.222 nan 8.300 nan 0.000 0.536 101 R N 0.441 121.016 120.500 0.124 0.000 2.103 101 R HA -0.178 4.166 4.340 0.006 0.000 0.242 101 R C 2.046 178.287 176.300 -0.099 0.000 1.142 101 R CA 2.146 58.252 56.100 0.011 0.000 0.960 101 R CB -0.293 29.939 30.300 -0.114 0.000 0.858 101 R HN 0.154 nan 8.270 nan 0.000 0.439 102 S N 0.632 116.302 115.700 -0.050 0.000 2.359 102 S HA -0.222 4.251 4.470 0.006 0.000 0.224 102 S C 1.869 176.474 174.600 0.009 0.000 1.035 102 S CA 1.737 59.907 58.200 -0.050 0.000 1.018 102 S CB -0.269 62.921 63.200 -0.018 0.000 0.876 102 S HN 0.502 nan 8.310 nan 0.000 0.448 103 Q N 0.494 120.340 119.800 0.077 0.000 2.119 103 Q HA 0.046 4.390 4.340 0.006 0.000 0.201 103 Q C 2.190 178.271 176.000 0.135 0.000 0.972 103 Q CA 0.915 56.771 55.803 0.087 0.000 0.847 103 Q CB -0.348 28.447 28.738 0.095 0.000 0.903 103 Q HN 0.476 nan 8.270 nan 0.000 0.433 104 L N 0.600 121.970 121.223 0.245 0.000 2.093 104 L HA -0.170 4.174 4.340 0.006 0.000 0.208 104 L C 2.113 179.284 176.870 0.502 0.000 1.085 104 L CA 1.108 56.240 54.840 0.486 0.000 0.755 104 L CB -0.406 42.093 42.059 0.734 0.000 0.904 104 L HN 0.278 nan 8.230 nan 0.000 0.435 105 E N 0.209 120.531 120.200 0.202 0.000 2.072 105 E HA -0.155 4.199 4.350 0.006 0.000 0.191 105 E C 2.222 178.917 176.600 0.158 0.000 0.985 105 E CA 1.093 57.579 56.400 0.144 0.000 0.801 105 E CB -0.261 29.351 29.700 -0.147 0.000 0.750 105 E HN 0.549 nan 8.360 nan 0.000 0.452 106 G N 1.541 110.391 108.800 0.084 0.000 2.443 106 G HA2 -0.272 3.692 3.960 0.006 0.000 0.219 106 G HA3 -0.272 3.692 3.960 0.006 0.000 0.219 106 G C 1.658 176.567 174.900 0.014 0.000 1.131 106 G CA 0.876 46.002 45.100 0.044 0.000 0.775 106 G HN 0.068 nan 8.290 nan 0.000 0.547 107 K N -0.245 120.146 120.400 -0.014 0.000 2.067 107 K HA 0.053 4.377 4.320 0.006 0.000 0.203 107 K C 1.675 178.078 176.600 -0.328 0.000 1.048 107 K CA 0.769 56.902 56.287 -0.257 0.000 0.954 107 K CB -0.370 31.874 32.500 -0.425 0.000 0.737 107 K HN 0.454 nan 8.250 nan 0.000 0.444 108 W N 0.477 121.884 121.300 0.178 0.000 3.177 108 W HA 0.428 5.092 4.660 0.006 0.000 0.309 108 W C 0.145 176.831 176.519 0.277 0.000 1.224 108 W CA 0.149 57.600 57.345 0.178 0.000 1.718 108 W CB 0.519 30.049 29.460 0.117 0.000 1.078 108 W HN 0.295 nan 8.180 nan 0.000 0.618 109 G N 1.016 110.078 108.800 0.436 0.000 2.719 109 G HA2 -0.243 3.721 3.960 0.006 0.000 0.686 109 G HA3 -0.243 3.721 3.960 0.006 0.000 0.686 109 G C 0.348 175.495 174.900 0.411 0.000 1.201 109 G CA -0.452 44.871 45.100 0.372 0.000 0.768 109 G HN 0.156 nan 8.290 nan 0.000 0.629 110 K N 0.284 120.842 120.400 0.263 0.000 2.211 110 K HA -0.130 4.194 4.320 0.006 0.000 0.203 110 K C 2.514 179.271 176.600 0.263 0.000 1.050 110 K CA 1.693 58.125 56.287 0.242 0.000 0.945 110 K CB 0.007 32.571 32.500 0.107 0.000 0.732 110 K HN 0.486 nan 8.250 nan 0.000 0.451 111 Q N 1.493 121.425 119.800 0.220 0.000 2.124 111 Q HA -0.168 4.176 4.340 0.006 0.000 0.202 111 Q C 1.907 178.037 176.000 0.216 0.000 0.977 111 Q CA 1.203 57.101 55.803 0.158 0.000 0.850 111 Q CB -0.248 28.491 28.738 0.001 0.000 0.901 111 Q HN 0.266 nan 8.270 nan 0.000 0.429 112 L N -0.498 120.921 121.223 0.328 0.000 2.012 112 L HA -0.112 4.232 4.340 0.006 0.000 0.210 112 L C 1.819 178.571 176.870 -0.197 0.000 1.073 112 L CA 1.879 56.731 54.840 0.020 0.000 0.748 112 L CB -0.727 41.232 42.059 -0.166 0.000 0.891 112 L HN 0.298 nan 8.230 nan 0.000 0.431 113 F N -0.228 119.690 119.950 -0.053 0.000 2.234 113 F HA -0.063 4.467 4.527 0.006 0.000 0.299 113 F C 2.467 178.184 175.800 -0.139 0.000 1.087 113 F CA 1.096 59.025 58.000 -0.119 0.000 1.340 113 F CB -0.904 38.070 39.000 -0.042 0.000 1.031 113 F HN 0.220 nan 8.300 nan 0.000 0.500 114 A N 0.290 123.161 122.820 0.085 0.000 1.873 114 A HA -0.119 4.205 4.320 0.006 0.000 0.215 114 A C 2.200 179.738 177.584 -0.076 0.000 1.186 114 A CA 1.329 53.374 52.037 0.013 0.000 0.616 114 A CB -1.031 17.986 19.000 0.029 0.000 0.823 114 A HN 0.370 nan 8.150 nan 0.000 0.442 115 L N -0.785 120.370 121.223 -0.113 0.000 2.083 115 L HA -0.184 4.159 4.340 0.006 0.000 0.209 115 L C 3.087 179.737 176.870 -0.368 0.000 1.083 115 L CA 0.975 55.711 54.840 -0.174 0.000 0.752 115 L CB -0.556 41.425 42.059 -0.130 0.000 0.899 115 L HN 0.449 nan 8.230 nan 0.000 0.433 116 A N 0.136 122.575 122.820 -0.635 0.000 1.902 116 A HA -0.214 4.109 4.320 0.006 0.000 0.217 116 A C 2.155 179.447 177.584 -0.486 0.000 1.181 116 A CA 1.634 52.999 52.037 -1.121 0.000 0.623 116 A CB -0.415 17.874 19.000 -1.185 0.000 0.818 116 A HN 0.464 nan 8.150 nan 0.000 0.443 117 E N -0.186 119.863 120.200 -0.252 0.000 2.153 117 E HA -0.086 4.268 4.350 0.006 0.000 0.194 117 E C 2.258 178.816 176.600 -0.069 0.000 0.988 117 E CA 0.862 57.198 56.400 -0.108 0.000 0.811 117 E CB -0.272 29.399 29.700 -0.049 0.000 0.746 117 E HN 0.631 nan 8.360 nan 0.000 0.466 118 A N 1.472 124.241 122.820 -0.085 0.000 1.872 118 A HA -0.214 4.109 4.320 0.006 0.000 0.214 118 A C 2.099 179.677 177.584 -0.010 0.000 1.187 118 A CA 1.580 53.591 52.037 -0.044 0.000 0.614 118 A CB -0.363 18.600 19.000 -0.062 0.000 0.826 118 A HN 0.151 nan 8.150 nan 0.000 0.442 119 E N 0.329 120.516 120.200 -0.022 0.000 2.110 119 E HA -0.134 4.220 4.350 0.006 0.000 0.193 119 E C 1.750 178.425 176.600 0.125 0.000 0.988 119 E CA 1.155 57.602 56.400 0.078 0.000 0.804 119 E CB -0.456 29.362 29.700 0.196 0.000 0.745 119 E HN 0.587 nan 8.360 nan 0.000 0.458 120 L N 0.153 121.430 121.223 0.089 0.000 2.191 120 L HA -0.162 4.181 4.340 0.006 0.000 0.212 120 L C 2.130 179.069 176.870 0.116 0.000 1.103 120 L CA 1.318 56.224 54.840 0.110 0.000 0.769 120 L CB -0.289 41.804 42.059 0.057 0.000 0.908 120 L HN 0.103 nan 8.230 nan 0.000 0.438 121 K N -0.727 119.740 120.400 0.111 0.000 2.432 121 K HA -0.061 4.262 4.320 0.006 0.000 0.196 121 K C 1.792 178.536 176.600 0.239 0.000 1.038 121 K CA 1.391 57.777 56.287 0.166 0.000 0.986 121 K CB -0.057 32.579 32.500 0.225 0.000 0.782 121 K HN 0.385 nan 8.250 nan 0.000 0.485 122 T N -2.502 112.167 114.554 0.191 0.000 3.086 122 T HA 0.031 4.385 4.350 0.006 0.000 0.250 122 T C -0.066 174.769 174.700 0.225 0.000 1.074 122 T CA -0.342 61.873 62.100 0.193 0.000 0.988 122 T CB -0.121 68.828 68.868 0.134 0.000 0.988 122 T HN 0.139 nan 8.240 nan 0.000 0.530 123 Y N 1.522 121.864 120.300 0.070 0.000 2.553 123 Y HA 0.605 5.159 4.550 0.006 0.000 0.347 123 Y C -1.104 174.809 175.900 0.022 0.000 1.019 123 Y CA -0.642 57.481 58.100 0.039 0.000 1.032 123 Y CB 2.195 40.663 38.460 0.014 0.000 1.284 123 Y HN 0.268 nan 8.280 nan 0.000 0.466 124 S N 3.554 118.587 115.700 -1.113 0.000 2.558 124 S HA 0.379 4.853 4.470 0.006 0.000 0.277 124 S C -2.949 171.036 174.600 -1.025 0.000 1.143 124 S CA -1.195 56.543 58.200 -0.770 0.000 0.865 124 S CB 1.887 64.899 63.200 -0.314 0.000 1.102 124 S HN 0.371 nan 8.310 nan 0.000 0.454 125 P HA -0.054 nan 4.420 nan 0.000 0.220 125 P C 0.421 177.595 177.300 -0.210 0.000 1.144 125 P CA 1.159 64.107 63.100 -0.252 0.000 0.800 125 P CB -0.045 31.612 31.700 -0.071 0.000 0.772 126 D N -0.928 119.344 120.400 -0.213 0.000 2.363 126 D HA -0.024 4.619 4.640 0.006 0.000 0.220 126 D C 1.608 177.833 176.300 -0.124 0.000 0.994 126 D CA 0.750 54.669 54.000 -0.135 0.000 0.890 126 D CB -0.040 40.697 40.800 -0.106 0.000 0.906 126 D HN 0.389 nan 8.370 nan 0.000 0.530 127 I N -3.500 116.960 120.570 -0.183 0.000 4.082 127 I HA 0.073 4.247 4.170 0.006 0.000 0.337 127 I C 1.691 177.772 176.117 -0.060 0.000 1.352 127 I CA -0.122 61.113 61.300 -0.108 0.000 1.097 127 I CB 0.240 38.179 38.000 -0.101 0.000 1.048 127 I HN -0.320 nan 8.210 nan 0.000 0.393 128 V N 2.134 122.010 119.914 -0.064 0.000 2.278 128 V HA -0.311 3.813 4.120 0.006 0.000 0.251 128 V C 2.617 178.719 176.094 0.014 0.000 1.062 128 V CA 2.547 64.858 62.300 0.019 0.000 1.038 128 V CB -0.807 31.035 31.823 0.031 0.000 0.646 128 V HN 0.463 nan 8.190 nan 0.000 0.447 129 E N 0.001 120.199 120.200 -0.003 0.000 2.110 129 E HA -0.168 4.186 4.350 0.006 0.000 0.193 129 E C 1.982 178.585 176.600 0.006 0.000 0.988 129 E CA 1.280 57.680 56.400 0.000 0.000 0.804 129 E CB -0.405 29.292 29.700 -0.005 0.000 0.745 129 E HN 0.634 nan 8.360 nan 0.000 0.458 130 D N 0.174 120.576 120.400 0.003 0.000 2.117 130 D HA -0.149 4.495 4.640 0.006 0.000 0.197 130 D C 2.034 178.345 176.300 0.018 0.000 0.987 130 D CA 0.830 54.834 54.000 0.007 0.000 0.829 130 D CB -0.215 40.589 40.800 0.005 0.000 0.961 130 D HN 0.204 nan 8.370 nan 0.000 0.460 131 L N 0.618 121.860 121.223 0.031 0.000 2.083 131 L HA -0.207 4.137 4.340 0.006 0.000 0.209 131 L C 2.565 179.458 176.870 0.039 0.000 1.083 131 L CA 1.150 56.019 54.840 0.047 0.000 0.752 131 L CB -0.428 41.675 42.059 0.074 0.000 0.899 131 L HN 0.021 nan 8.230 nan 0.000 0.433 132 Q N -0.502 119.315 119.800 0.028 0.000 2.119 132 Q HA -0.217 4.127 4.340 0.006 0.000 0.201 132 Q C 2.206 178.222 176.000 0.028 0.000 0.972 132 Q CA 1.147 56.963 55.803 0.021 0.000 0.847 132 Q CB -0.185 28.558 28.738 0.007 0.000 0.903 132 Q HN 0.328 nan 8.270 nan 0.000 0.433 133 L N 1.235 122.474 121.223 0.025 0.000 2.027 133 L HA -0.170 4.173 4.340 0.006 0.000 0.206 133 L C 2.208 179.101 176.870 0.038 0.000 1.074 133 L CA 1.943 56.801 54.840 0.029 0.000 0.745 133 L CB -0.543 41.527 42.059 0.019 0.000 0.898 133 L HN 0.198 nan 8.230 nan 0.000 0.433 134 E N -0.697 119.522 120.200 0.032 0.000 2.085 134 E HA -0.267 4.086 4.350 0.006 0.000 0.194 134 E C 1.785 178.424 176.600 0.065 0.000 0.994 134 E CA 1.499 57.921 56.400 0.035 0.000 0.801 134 E CB -0.059 29.652 29.700 0.019 0.000 0.743 134 E HN 0.566 nan 8.360 nan 0.000 0.453 135 N N 0.796 119.534 118.700 0.064 0.000 2.223 135 N HA -0.169 4.575 4.740 0.006 0.000 0.185 135 N C 1.627 177.194 175.510 0.094 0.000 1.016 135 N CA 1.039 54.136 53.050 0.080 0.000 0.863 135 N CB -0.265 38.262 38.487 0.068 0.000 0.983 135 N HN 0.226 nan 8.380 nan 0.000 0.429 136 K N 0.939 121.387 120.400 0.079 0.000 2.097 136 K HA 0.024 4.348 4.320 0.006 0.000 0.205 136 K C 1.969 178.634 176.600 0.110 0.000 1.050 136 K CA 0.577 56.914 56.287 0.082 0.000 0.938 136 K CB -0.000 32.536 32.500 0.060 0.000 0.718 136 K HN 0.071 nan 8.250 nan 0.000 0.442 137 L N 0.749 122.042 121.223 0.116 0.000 2.056 137 L HA -0.150 4.194 4.340 0.006 0.000 0.207 137 L C 2.653 179.662 176.870 0.231 0.000 1.078 137 L CA 1.743 56.679 54.840 0.159 0.000 0.749 137 L CB -0.767 41.374 42.059 0.138 0.000 0.901 137 L HN 0.424 nan 8.230 nan 0.000 0.433 138 T N -4.430 110.251 114.554 0.212 0.000 2.821 138 T HA -0.132 4.222 4.350 0.006 0.000 0.267 138 T C 1.998 176.872 174.700 0.290 0.000 1.046 138 T CA 1.465 63.723 62.100 0.265 0.000 1.139 138 T CB -0.350 68.639 68.868 0.201 0.000 0.871 138 T HN 0.141 nan 8.240 nan 0.000 0.454 139 S N 1.274 117.108 115.700 0.223 0.000 2.402 139 S HA -0.044 4.429 4.470 0.006 0.000 0.229 139 S C 2.037 176.759 174.600 0.203 0.000 1.021 139 S CA 1.161 59.493 58.200 0.219 0.000 0.974 139 S CB -0.341 62.959 63.200 0.166 0.000 0.800 139 S HN 0.773 nan 8.310 nan 0.000 0.484 140 E N 0.217 120.525 120.200 0.180 0.000 2.077 140 E HA -0.234 4.120 4.350 0.006 0.000 0.193 140 E C 1.901 178.578 176.600 0.128 0.000 0.989 140 E CA 1.163 57.641 56.400 0.130 0.000 0.800 140 E CB -0.310 29.459 29.700 0.115 0.000 0.746 140 E HN 0.642 nan 8.360 nan 0.000 0.452 141 Y N 1.445 121.806 120.300 0.100 0.000 2.128 141 Y HA -0.226 4.328 4.550 0.006 0.000 0.284 141 Y C 2.377 178.329 175.900 0.086 0.000 1.154 141 Y CA 2.426 60.575 58.100 0.081 0.000 1.149 141 Y CB -0.657 37.871 38.460 0.113 0.000 0.976 141 Y HN 0.016 nan 8.280 nan 0.000 0.505 142 T N 0.336 114.989 114.554 0.166 0.000 2.746 142 T HA -0.213 4.141 4.350 0.006 0.000 0.267 142 T C 1.761 176.439 174.700 -0.036 0.000 1.039 142 T CA 1.829 63.964 62.100 0.057 0.000 1.142 142 T CB -0.300 68.678 68.868 0.184 0.000 0.866 142 T HN 0.162 nan 8.240 nan 0.000 0.444 143 K N 1.142 121.556 120.400 0.024 0.000 2.026 143 K HA -0.020 4.304 4.320 0.006 0.000 0.208 143 K C 2.077 178.636 176.600 -0.070 0.000 1.048 143 K CA 1.036 57.328 56.287 0.008 0.000 0.929 143 K CB -0.833 31.713 32.500 0.077 0.000 0.713 143 K HN 0.206 nan 8.250 nan 0.000 0.439 144 L N 0.289 121.435 121.223 -0.128 0.000 2.042 144 L HA -0.106 4.238 4.340 0.006 0.000 0.210 144 L C 1.957 178.752 176.870 -0.126 0.000 1.076 144 L CA 1.585 56.299 54.840 -0.211 0.000 0.749 144 L CB -0.554 41.267 42.059 -0.396 0.000 0.893 144 L HN 0.089 nan 8.230 nan 0.000 0.432 145 V N 0.030 119.836 119.914 -0.180 0.000 2.490 145 V HA -0.218 3.906 4.120 0.006 0.000 0.250 145 V C 2.656 178.638 176.094 -0.186 0.000 1.061 145 V CA 1.454 63.670 62.300 -0.139 0.000 1.064 145 V CB -1.208 30.458 31.823 -0.261 0.000 0.670 145 V HN 0.610 nan 8.190 nan 0.000 0.461 146 A N 0.311 123.048 122.820 -0.138 0.000 2.167 146 A HA -0.062 4.262 4.320 0.006 0.000 0.214 146 A C 2.349 179.860 177.584 -0.121 0.000 1.151 146 A CA 1.251 53.217 52.037 -0.119 0.000 0.735 146 A CB -0.390 18.559 19.000 -0.085 0.000 0.802 146 A HN 0.652 nan 8.150 nan 0.000 0.467 147 S N -0.081 115.559 115.700 -0.101 0.000 2.562 147 S HA 0.399 4.872 4.470 0.006 0.000 0.221 147 S C 1.034 175.590 174.600 -0.073 0.000 0.975 147 S CA 0.350 58.518 58.200 -0.054 0.000 0.918 147 S CB -0.697 62.496 63.200 -0.011 0.000 0.772 147 S HN 0.944 nan 8.310 nan 0.000 0.531 148 A N 1.919 124.563 122.820 -0.293 0.000 2.573 148 A HA 0.203 4.526 4.320 0.006 0.000 0.250 148 A C 0.399 177.861 177.584 -0.203 0.000 1.049 148 A CA 0.244 51.975 52.037 -0.510 0.000 0.767 148 A CB -0.145 18.220 19.000 -1.059 0.000 0.965 148 A HN 0.560 nan 8.150 nan 0.000 0.514 149 K N 3.441 123.808 120.400 -0.055 0.000 2.954 149 K HA 0.307 4.630 4.320 0.006 0.000 0.171 149 K C -1.133 175.506 176.600 0.065 0.000 1.079 149 K CA 0.020 56.315 56.287 0.014 0.000 0.908 149 K CB 0.793 33.327 32.500 0.056 0.000 1.142 149 K HN 0.711 nan 8.250 nan 0.000 0.613 150 I N 1.981 122.560 120.570 0.016 0.000 2.363 150 I HA 0.107 4.280 4.170 0.006 0.000 0.292 150 I C 0.082 176.274 176.117 0.125 0.000 1.075 150 I CA -0.566 60.775 61.300 0.068 0.000 1.333 150 I CB 0.048 38.031 38.000 -0.028 0.000 1.415 150 I HN 0.255 nan 8.210 nan 0.000 0.502 151 F N 8.507 128.488 119.950 0.051 0.000 2.462 151 F HA 0.298 4.829 4.527 0.006 0.000 0.360 151 F C -0.685 175.181 175.800 0.111 0.000 1.134 151 F CA -0.050 57.981 58.000 0.051 0.000 1.148 151 F CB 0.065 39.079 39.000 0.024 0.000 1.147 151 F HN 0.252 nan 8.300 nan 0.000 0.550 152 F N 5.521 125.153 119.950 -0.530 0.000 2.574 152 F HA 0.333 4.863 4.527 0.006 0.000 0.313 152 F C -0.172 175.227 175.800 -0.668 0.000 1.130 152 F CA -0.876 56.833 58.000 -0.484 0.000 0.936 152 F CB 0.971 39.735 39.000 -0.393 0.000 1.219 152 F HN 0.432 nan 8.300 nan 0.000 0.445 153 E N 4.108 123.651 120.200 -1.095 0.000 2.297 153 E HA -0.225 4.129 4.350 0.006 0.000 0.228 153 E C 0.993 177.239 176.600 -0.590 0.000 1.213 153 E CA 1.419 57.301 56.400 -0.864 0.000 0.712 153 E CB -1.362 27.715 29.700 -1.038 0.000 1.202 153 E HN 1.297 nan 8.360 nan 0.000 0.376 154 G N -0.214 108.172 108.800 -0.690 0.000 2.234 154 G HA2 -0.314 3.650 3.960 0.006 0.000 0.235 154 G HA3 -0.314 3.650 3.960 0.006 0.000 0.235 154 G C 0.077 174.596 174.900 -0.635 0.000 0.997 154 G CA 0.712 45.510 45.100 -0.502 0.000 0.623 154 G HN 0.585 nan 8.290 nan 0.000 0.514 155 E N -0.144 119.542 120.200 -0.857 0.000 2.430 155 E HA 0.591 4.945 4.350 0.006 0.000 0.279 155 E C -0.993 175.411 176.600 -0.327 0.000 1.003 155 E CA -1.106 55.038 56.400 -0.426 0.000 0.801 155 E CB 0.956 30.580 29.700 -0.127 0.000 1.313 155 E HN 0.237 nan 8.360 nan 0.000 0.459 156 E N 1.306 121.517 120.200 0.019 0.000 2.384 156 E HA 0.193 4.546 4.350 0.006 0.000 0.266 156 E C -0.414 176.191 176.600 0.008 0.000 1.012 156 E CA -0.156 56.291 56.400 0.079 0.000 0.901 156 E CB 0.706 30.483 29.700 0.128 0.000 0.967 156 E HN 0.220 nan 8.360 nan 0.000 0.435 157 R N 1.382 121.880 120.500 -0.003 0.000 2.807 157 R HA 0.343 4.687 4.340 0.006 0.000 0.276 157 R C -0.006 176.254 176.300 -0.068 0.000 0.979 157 R CA -0.692 55.400 56.100 -0.013 0.000 0.928 157 R CB 1.546 31.853 30.300 0.012 0.000 1.191 157 R HN 0.637 nan 8.270 nan 0.000 0.471 158 T N -1.804 112.703 114.554 -0.077 0.000 2.847 158 T HA 0.297 4.651 4.350 0.006 0.000 0.279 158 T C 1.801 176.399 174.700 -0.171 0.000 0.984 158 T CA -0.802 61.209 62.100 -0.149 0.000 0.988 158 T CB 0.725 69.527 68.868 -0.110 0.000 1.040 158 T HN 0.453 nan 8.240 nan 0.000 0.528 159 L N 0.771 121.840 121.223 -0.256 0.000 2.043 159 L HA -0.107 4.236 4.340 0.006 0.000 0.212 159 L C 3.192 180.000 176.870 -0.104 0.000 1.075 159 L CA 1.835 56.545 54.840 -0.218 0.000 0.752 159 L CB -1.048 40.871 42.059 -0.232 0.000 0.891 159 L HN 0.951 nan 8.230 nan 0.000 0.432 160 A N -0.575 122.204 122.820 -0.067 0.000 1.933 160 A HA -0.238 4.086 4.320 0.006 0.000 0.218 160 A C 2.111 179.695 177.584 -0.000 0.000 1.175 160 A CA 1.401 53.428 52.037 -0.017 0.000 0.628 160 A CB -0.477 18.520 19.000 -0.004 0.000 0.814 160 A HN 0.522 nan 8.150 nan 0.000 0.444 161 Q N -0.550 119.250 119.800 0.001 0.000 2.541 161 Q HA 0.095 4.438 4.340 0.006 0.000 0.215 161 Q C 1.275 177.359 176.000 0.141 0.000 0.977 161 Q CA 0.346 56.180 55.803 0.052 0.000 0.934 161 Q CB -0.216 28.555 28.738 0.054 0.000 0.988 161 Q HN 0.670 nan 8.270 nan 0.000 0.521 162 L N -0.535 120.744 121.223 0.092 0.000 2.529 162 L HA -0.040 4.304 4.340 0.006 0.000 0.223 162 L C 2.172 179.133 176.870 0.152 0.000 1.113 162 L CA 0.046 54.987 54.840 0.168 0.000 0.861 162 L CB 0.020 42.031 42.059 -0.080 0.000 1.012 162 L HN 0.163 nan 8.230 nan 0.000 0.461 163 Q N 1.349 121.181 119.800 0.054 0.000 2.112 163 Q HA -0.184 4.159 4.340 0.006 0.000 0.206 163 Q C -0.645 175.342 176.000 -0.022 0.000 0.987 163 Q CA 2.250 58.068 55.803 0.026 0.000 0.858 163 Q CB -1.160 27.588 28.738 0.017 0.000 0.905 163 Q HN 0.227 nan 8.270 nan 0.000 0.420 164 P HA -0.128 nan 4.420 nan 0.000 0.216 164 P C 0.570 177.672 177.300 -0.330 0.000 1.150 164 P CA 1.272 64.182 63.100 -0.316 0.000 0.837 164 P CB -0.139 31.222 31.700 -0.565 0.000 0.786 165 F N -1.567 118.429 119.950 0.075 0.000 2.293 165 F HA -0.071 4.460 4.527 0.006 0.000 0.297 165 F C 2.223 178.065 175.800 0.069 0.000 1.089 165 F CA 0.732 58.802 58.000 0.117 0.000 1.377 165 F CB -1.578 37.592 39.000 0.283 0.000 1.051 165 F HN -0.295 nan 8.300 nan 0.000 0.511 166 V N -0.142 119.879 119.914 0.178 0.000 2.759 166 V HA -0.208 3.916 4.120 0.006 0.000 0.256 166 V C 1.352 177.518 176.094 0.120 0.000 1.080 166 V CA 1.644 64.018 62.300 0.123 0.000 1.101 166 V CB -0.603 31.281 31.823 0.102 0.000 0.698 166 V HN 0.354 nan 8.190 nan 0.000 0.477 167 E N -0.516 119.750 120.200 0.111 0.000 2.499 167 E HA 0.153 4.506 4.350 0.006 0.000 0.199 167 E C 0.694 177.399 176.600 0.175 0.000 1.016 167 E CA -0.164 56.343 56.400 0.180 0.000 0.933 167 E CB 0.619 30.405 29.700 0.143 0.000 1.050 167 E HN 0.396 nan 8.360 nan 0.000 0.462 168 S N 2.175 117.906 115.700 0.051 0.000 2.562 168 S HA 0.066 4.540 4.470 0.006 0.000 0.281 168 S C -1.334 173.137 174.600 -0.216 0.000 1.333 168 S CA -1.370 56.828 58.200 -0.003 0.000 1.052 168 S CB 0.745 63.969 63.200 0.041 0.000 0.884 168 S HN 0.002 nan 8.310 nan 0.000 0.506 169 P HA -0.044 nan 4.420 nan 0.000 0.226 169 P C 0.004 177.142 177.300 -0.269 0.000 1.153 169 P CA 0.528 63.482 63.100 -0.244 0.000 0.777 169 P CB -0.177 31.591 31.700 0.114 0.000 0.794 170 D N 0.531 120.837 120.400 -0.158 0.000 2.374 170 D HA 0.029 4.673 4.640 0.006 0.000 0.240 170 D C 1.367 177.577 176.300 -0.149 0.000 1.229 170 D CA -0.314 53.621 54.000 -0.108 0.000 0.895 170 D CB 0.215 40.990 40.800 -0.042 0.000 1.046 170 D HN -0.139 nan 8.370 nan 0.000 0.498 171 R N 2.989 123.390 120.500 -0.165 0.000 2.139 171 R HA -0.212 4.131 4.340 0.006 0.000 0.243 171 R C 1.115 177.325 176.300 -0.149 0.000 1.145 171 R CA 1.796 57.811 56.100 -0.142 0.000 0.976 171 R CB 0.096 30.361 30.300 -0.058 0.000 0.866 171 R HN 0.470 nan 8.270 nan 0.000 0.449 172 D N -0.543 119.786 120.400 -0.119 0.000 2.183 172 D HA -0.175 4.469 4.640 0.006 0.000 0.203 172 D C 1.855 178.099 176.300 -0.093 0.000 0.969 172 D CA 0.943 54.865 54.000 -0.130 0.000 0.842 172 D CB 0.086 40.840 40.800 -0.077 0.000 0.957 172 D HN 0.130 nan 8.370 nan 0.000 0.484 173 M N 0.358 119.935 119.600 -0.039 0.000 2.099 173 M HA -0.036 4.448 4.480 0.006 0.000 0.262 173 M C 1.902 178.255 176.300 0.089 0.000 1.067 173 M CA 1.540 56.879 55.300 0.066 0.000 1.124 173 M CB -0.159 32.500 32.600 0.097 0.000 1.353 173 M HN -0.109 nan 8.290 nan 0.000 0.410 174 R N -0.110 120.383 120.500 -0.011 0.000 2.083 174 R HA -0.197 4.147 4.340 0.006 0.000 0.237 174 R C 2.425 178.662 176.300 -0.106 0.000 1.137 174 R CA 1.896 57.987 56.100 -0.014 0.000 0.951 174 R CB -0.723 29.558 30.300 -0.031 0.000 0.851 174 R HN 0.482 nan 8.270 nan 0.000 0.434 175 K N 1.127 121.308 120.400 -0.365 0.000 2.009 175 K HA -0.177 4.147 4.320 0.006 0.000 0.210 175 K C 2.200 178.671 176.600 -0.216 0.000 1.049 175 K CA 1.533 57.410 56.287 -0.683 0.000 0.929 175 K CB -0.000 31.922 32.500 -0.963 0.000 0.714 175 K HN 0.081 nan 8.250 nan 0.000 0.440 176 R N -0.156 120.304 120.500 -0.065 0.000 2.096 176 R HA -0.085 4.258 4.340 0.006 0.000 0.235 176 R C 2.415 178.754 176.300 0.065 0.000 1.127 176 R CA 1.167 57.331 56.100 0.106 0.000 0.968 176 R CB -0.319 30.116 30.300 0.225 0.000 0.861 176 R HN 0.279 nan 8.270 nan 0.000 0.440 177 A N 0.584 123.403 122.820 -0.001 0.000 1.902 177 A HA -0.135 4.188 4.320 0.006 0.000 0.217 177 A C 2.214 179.654 177.584 -0.241 0.000 1.181 177 A CA 1.670 53.438 52.037 -0.448 0.000 0.623 177 A CB -0.395 18.542 19.000 -0.104 0.000 0.818 177 A HN 0.212 nan 8.150 nan 0.000 0.443 178 S N -0.182 115.513 115.700 -0.008 0.000 2.368 178 S HA -0.153 4.321 4.470 0.006 0.000 0.224 178 S C 1.813 176.611 174.600 0.330 0.000 1.029 178 S CA 1.519 59.834 58.200 0.192 0.000 0.988 178 S CB -0.307 63.069 63.200 0.292 0.000 0.838 178 S HN 0.715 nan 8.310 nan 0.000 0.462 179 E N 1.352 121.712 120.200 0.268 0.000 2.150 179 E HA -0.055 4.298 4.350 0.006 0.000 0.193 179 E C 2.311 179.017 176.600 0.178 0.000 0.985 179 E CA 0.884 57.471 56.400 0.312 0.000 0.814 179 E CB -0.232 29.604 29.700 0.226 0.000 0.752 179 E HN 0.508 nan 8.360 nan 0.000 0.466 180 A N 1.713 124.539 122.820 0.011 0.000 1.902 180 A HA -0.211 4.113 4.320 0.006 0.000 0.217 180 A C 2.125 179.680 177.584 -0.048 0.000 1.181 180 A CA 1.560 53.556 52.037 -0.068 0.000 0.623 180 A CB -0.457 18.327 19.000 -0.360 0.000 0.818 180 A HN 0.095 nan 8.150 nan 0.000 0.443 181 R N -1.505 118.919 120.500 -0.127 0.000 2.083 181 R HA -0.152 4.192 4.340 0.006 0.000 0.237 181 R C 1.482 177.741 176.300 -0.068 0.000 1.137 181 R CA 2.071 58.060 56.100 -0.186 0.000 0.951 181 R CB -0.396 29.680 30.300 -0.375 0.000 0.851 181 R HN 0.446 nan 8.270 nan 0.000 0.434 182 F N -0.136 119.970 119.950 0.260 0.000 2.780 182 F HA 0.064 4.595 4.527 0.006 0.000 0.299 182 F C 2.182 178.031 175.800 0.080 0.000 1.146 182 F CA 0.769 58.920 58.000 0.253 0.000 1.428 182 F CB -0.035 39.114 39.000 0.249 0.000 1.115 182 F HN 0.011 nan 8.300 nan 0.000 0.583 183 T N -0.194 114.482 114.554 0.204 0.000 2.942 183 T HA -0.146 4.207 4.350 0.006 0.000 0.265 183 T C 1.812 176.531 174.700 0.033 0.000 1.062 183 T CA 0.782 62.932 62.100 0.083 0.000 1.139 183 T CB -0.436 68.485 68.868 0.088 0.000 0.883 183 T HN 0.264 nan 8.240 nan 0.000 0.468 184 F N 1.170 121.092 119.950 -0.048 0.000 2.102 184 F HA -0.028 4.503 4.527 0.006 0.000 0.298 184 F C 1.582 177.328 175.800 -0.089 0.000 1.105 184 F CA 1.167 59.109 58.000 -0.098 0.000 1.239 184 F CB -0.439 38.438 39.000 -0.204 0.000 0.991 184 F HN 0.108 nan 8.300 nan 0.000 0.474 185 F N 0.356 120.298 119.950 -0.013 0.000 2.146 185 F HA -0.176 4.355 4.527 0.006 0.000 0.298 185 F C 2.729 178.291 175.800 -0.397 0.000 1.096 185 F CA 1.672 59.578 58.000 -0.156 0.000 1.275 185 F CB -1.043 37.825 39.000 -0.221 0.000 1.008 185 F HN 0.017 nan 8.300 nan 0.000 0.480 186 Q N 1.121 120.593 119.800 -0.547 0.000 2.084 186 Q HA -0.214 4.130 4.340 0.006 0.000 0.202 186 Q C 1.909 177.765 176.000 -0.241 0.000 0.978 186 Q CA 1.769 57.229 55.803 -0.572 0.000 0.844 186 Q CB -0.303 28.178 28.738 -0.429 0.000 0.898 186 Q HN 0.517 nan 8.270 nan 0.000 0.426 187 E N -0.823 119.215 120.200 -0.271 0.000 2.204 187 E HA -0.161 4.192 4.350 0.006 0.000 0.195 187 E C 1.125 177.449 176.600 -0.460 0.000 0.990 187 E CA 0.701 56.890 56.400 -0.352 0.000 0.821 187 E CB -0.036 29.397 29.700 -0.445 0.000 0.750 187 E HN 0.479 nan 8.360 nan 0.000 0.477 188 H N -0.192 118.714 119.070 -0.273 0.000 2.505 188 H HA 0.101 4.661 4.556 0.006 0.000 0.286 188 H C 1.421 176.723 175.328 -0.045 0.000 1.072 188 H CA 0.108 55.976 56.048 -0.299 0.000 1.141 188 H CB 0.443 29.814 29.762 -0.651 0.000 1.550 188 H HN 0.295 nan 8.280 nan 0.000 0.547 189 E N 1.882 122.166 120.200 0.141 0.000 2.065 189 E HA -0.218 4.136 4.350 0.006 0.000 0.201 189 E C 1.415 178.157 176.600 0.237 0.000 1.016 189 E CA 1.635 58.194 56.400 0.265 0.000 0.818 189 E CB 0.264 30.086 29.700 0.203 0.000 0.749 189 E HN 0.523 nan 8.360 nan 0.000 0.453 190 E N 0.328 120.606 120.200 0.129 0.000 2.049 190 E HA -0.275 4.079 4.350 0.006 0.000 0.198 190 E C 2.198 178.868 176.600 0.117 0.000 1.007 190 E CA 1.537 58.005 56.400 0.114 0.000 0.809 190 E CB -0.171 29.564 29.700 0.059 0.000 0.749 190 E HN 0.197 nan 8.360 nan 0.000 0.450 191 K N 0.128 120.550 120.400 0.037 0.000 2.057 191 K HA -0.156 4.167 4.320 0.006 0.000 0.207 191 K C 1.945 178.578 176.600 0.055 0.000 1.049 191 K CA 1.179 57.450 56.287 -0.027 0.000 0.931 191 K CB -0.110 32.273 32.500 -0.196 0.000 0.714 191 K HN -0.011 nan 8.250 nan 0.000 0.440 192 F N 2.029 122.090 119.950 0.184 0.000 2.171 192 F HA -0.175 4.355 4.527 0.006 0.000 0.300 192 F C 2.104 178.141 175.800 0.394 0.000 1.090 192 F CA 1.263 59.437 58.000 0.290 0.000 1.293 192 F CB -0.419 38.716 39.000 0.225 0.000 1.013 192 F HN 0.125 nan 8.300 nan 0.000 0.486 193 D N -0.139 120.543 120.400 0.471 0.000 2.097 193 D HA -0.172 4.472 4.640 0.006 0.000 0.195 193 D C 2.199 178.724 176.300 0.375 0.000 0.989 193 D CA 1.310 55.564 54.000 0.423 0.000 0.827 193 D CB -0.329 40.658 40.800 0.313 0.000 0.966 193 D HN 0.206 nan 8.370 nan 0.000 0.456 194 E N 0.856 121.223 120.200 0.279 0.000 2.051 194 E HA -0.097 4.257 4.350 0.006 0.000 0.192 194 E C 2.214 178.951 176.600 0.228 0.000 0.991 194 E CA 0.707 57.230 56.400 0.204 0.000 0.799 194 E CB -0.391 29.391 29.700 0.137 0.000 0.748 194 E HN 0.284 nan 8.360 nan 0.000 0.449 195 I N -0.260 120.497 120.570 0.312 0.000 2.163 195 I HA -0.281 3.893 4.170 0.006 0.000 0.243 195 I C 2.133 178.470 176.117 0.367 0.000 1.085 195 I CA 1.429 62.944 61.300 0.359 0.000 1.347 195 I CB -0.418 37.885 38.000 0.504 0.000 1.044 195 I HN 0.197 nan 8.210 nan 0.000 0.408 196 Y N 1.595 122.081 120.300 0.311 0.000 2.224 196 Y HA -0.301 4.253 4.550 0.006 0.000 0.289 196 Y C 2.137 178.041 175.900 0.006 0.000 1.146 196 Y CA 1.894 59.993 58.100 -0.002 0.000 1.182 196 Y CB -0.407 38.038 38.460 -0.025 0.000 0.983 196 Y HN 0.238 nan 8.280 nan 0.000 0.524 197 D N -1.043 119.423 120.400 0.110 0.000 2.097 197 D HA -0.190 4.453 4.640 0.006 0.000 0.195 197 D C 2.026 178.282 176.300 -0.074 0.000 0.989 197 D CA 1.397 55.396 54.000 -0.002 0.000 0.827 197 D CB 0.007 40.863 40.800 0.093 0.000 0.966 197 D HN 0.229 nan 8.370 nan 0.000 0.456 198 Q N -0.225 119.570 119.800 -0.008 0.000 2.124 198 Q HA -0.080 4.263 4.340 0.006 0.000 0.202 198 Q C 2.507 178.462 176.000 -0.075 0.000 0.977 198 Q CA 0.639 56.432 55.803 -0.017 0.000 0.850 198 Q CB -0.232 28.528 28.738 0.036 0.000 0.901 198 Q HN 0.445 nan 8.270 nan 0.000 0.429 199 L N -0.384 120.766 121.223 -0.123 0.000 2.056 199 L HA -0.148 4.196 4.340 0.006 0.000 0.207 199 L C 2.359 179.051 176.870 -0.296 0.000 1.078 199 L CA 0.710 55.436 54.840 -0.189 0.000 0.749 199 L CB -0.363 41.575 42.059 -0.201 0.000 0.901 199 L HN 0.016 nan 8.230 nan 0.000 0.433 200 V N -0.124 119.526 119.914 -0.439 0.000 2.515 200 V HA -0.276 3.848 4.120 0.006 0.000 0.250 200 V C 2.480 178.446 176.094 -0.213 0.000 1.058 200 V CA 1.628 63.682 62.300 -0.410 0.000 1.064 200 V CB -0.508 30.949 31.823 -0.610 0.000 0.675 200 V HN 0.426 nan 8.190 nan 0.000 0.461 201 K N 0.735 121.035 120.400 -0.168 0.000 1.973 201 K HA -0.179 4.144 4.320 0.006 0.000 0.212 201 K C 2.206 178.766 176.600 -0.068 0.000 1.047 201 K CA 2.203 58.436 56.287 -0.091 0.000 0.937 201 K CB -0.324 32.139 32.500 -0.063 0.000 0.721 201 K HN 0.406 nan 8.250 nan 0.000 0.440 202 V N -0.612 119.259 119.914 -0.073 0.000 2.332 202 V HA -0.245 3.879 4.120 0.006 0.000 0.248 202 V C 2.212 178.269 176.094 -0.062 0.000 1.055 202 V CA 1.833 64.102 62.300 -0.052 0.000 1.038 202 V CB -0.873 30.923 31.823 -0.045 0.000 0.651 202 V HN 0.284 nan 8.190 nan 0.000 0.450 203 R N 0.439 120.848 120.500 -0.152 0.000 2.075 203 R HA -0.071 4.273 4.340 0.006 0.000 0.232 203 R C 2.530 178.823 176.300 -0.010 0.000 1.126 203 R CA 2.002 57.949 56.100 -0.256 0.000 0.963 203 R CB -0.805 28.993 30.300 -0.836 0.000 0.858 203 R HN 0.623 nan 8.270 nan 0.000 0.435 204 T N 0.642 115.208 114.554 0.021 0.000 2.821 204 T HA -0.083 4.271 4.350 0.006 0.000 0.267 204 T C 1.912 176.672 174.700 0.100 0.000 1.046 204 T CA 1.256 63.427 62.100 0.118 0.000 1.139 204 T CB -0.168 68.740 68.868 0.067 0.000 0.871 204 T HN 0.355 nan 8.240 nan 0.000 0.454 205 A N 1.316 124.167 122.820 0.051 0.000 1.877 205 A HA 0.001 4.325 4.320 0.006 0.000 0.216 205 A C 2.281 179.904 177.584 0.066 0.000 1.186 205 A CA 1.131 53.194 52.037 0.043 0.000 0.620 205 A CB -0.778 18.231 19.000 0.016 0.000 0.822 205 A HN 0.500 nan 8.150 nan 0.000 0.443 206 I N -0.174 120.443 120.570 0.079 0.000 2.163 206 I HA -0.308 3.866 4.170 0.006 0.000 0.243 206 I C 2.980 179.201 176.117 0.174 0.000 1.085 206 I CA 1.148 62.510 61.300 0.103 0.000 1.347 206 I CB -0.379 37.690 38.000 0.116 0.000 1.044 206 I HN 0.367 nan 8.210 nan 0.000 0.408 207 A N 0.013 122.981 122.820 0.246 0.000 1.933 207 A HA -0.264 4.059 4.320 0.006 0.000 0.218 207 A C 2.243 180.012 177.584 0.309 0.000 1.175 207 A CA 1.663 53.907 52.037 0.344 0.000 0.628 207 A CB -0.570 18.608 19.000 0.297 0.000 0.814 207 A HN 0.476 nan 8.150 nan 0.000 0.444 208 Q N -0.585 119.319 119.800 0.175 0.000 2.123 208 Q HA -0.071 4.273 4.340 0.006 0.000 0.199 208 Q C 1.906 177.931 176.000 0.041 0.000 0.966 208 Q CA 1.326 57.188 55.803 0.098 0.000 0.845 208 Q CB -0.085 28.694 28.738 0.068 0.000 0.907 208 Q HN 0.621 nan 8.270 nan 0.000 0.439 209 K N 0.228 120.652 120.400 0.040 0.000 2.283 209 K HA -0.068 4.256 4.320 0.006 0.000 0.202 209 K C 1.389 177.968 176.600 -0.034 0.000 1.048 209 K CA 0.710 56.995 56.287 -0.004 0.000 0.948 209 K CB 0.145 32.639 32.500 -0.009 0.000 0.742 209 K HN 0.220 nan 8.250 nan 0.000 0.458 210 L N -0.420 120.799 121.223 -0.007 0.000 2.607 210 L HA 0.152 4.495 4.340 0.006 0.000 0.228 210 L C 0.873 177.530 176.870 -0.354 0.000 1.123 210 L CA 0.104 54.885 54.840 -0.097 0.000 0.890 210 L CB 0.328 42.440 42.059 0.088 0.000 1.103 210 L HN 0.364 nan 8.230 nan 0.000 0.468 211 G N -0.262 108.383 108.800 -0.258 0.000 2.132 211 G HA2 -0.272 3.692 3.960 0.006 0.000 0.234 211 G HA3 -0.272 3.692 3.960 0.006 0.000 0.234 211 G C -0.066 174.600 174.900 -0.391 0.000 0.989 211 G CA -0.453 44.452 45.100 -0.324 0.000 0.676 211 G HN 0.135 nan 8.290 nan 0.000 0.522 212 F N -0.059 119.877 119.950 -0.023 0.000 2.399 212 F HA 0.593 5.124 4.527 0.006 0.000 0.328 212 F C 1.538 177.329 175.800 -0.014 0.000 1.084 212 F CA -0.515 57.467 58.000 -0.030 0.000 1.053 212 F CB 1.426 40.402 39.000 -0.040 0.000 1.209 212 F HN -0.013 nan 8.300 nan 0.000 0.502 213 K N 0.973 121.487 120.400 0.191 0.000 2.026 213 K HA -0.162 4.162 4.320 0.006 0.000 0.208 213 K C -0.164 176.504 176.600 0.114 0.000 1.048 213 K CA 1.828 58.177 56.287 0.104 0.000 0.929 213 K CB 0.018 32.560 32.500 0.070 0.000 0.713 213 K HN 0.897 nan 8.250 nan 0.000 0.439 214 N N -3.016 115.766 118.700 0.136 0.000 3.277 214 N HA 0.007 4.751 4.740 0.006 0.000 0.278 214 N C -0.092 175.500 175.510 0.136 0.000 1.544 214 N CA -0.724 52.415 53.050 0.148 0.000 0.869 214 N CB -0.348 38.220 38.487 0.134 0.000 1.584 214 N HN -0.125 nan 8.380 nan 0.000 0.564 215 F N 0.581 120.556 119.950 0.041 0.000 2.408 215 F HA 0.055 4.585 4.527 0.006 0.000 0.300 215 F C 1.352 177.071 175.800 -0.134 0.000 1.090 215 F CA 0.716 58.670 58.000 -0.077 0.000 1.427 215 F CB -0.033 38.890 39.000 -0.129 0.000 1.070 215 F HN 0.299 nan 8.300 nan 0.000 0.549 216 V N 0.394 120.235 119.914 -0.121 0.000 2.252 216 V HA -0.376 3.748 4.120 0.006 0.000 0.249 216 V C 2.448 178.190 176.094 -0.586 0.000 1.056 216 V CA 2.481 64.625 62.300 -0.259 0.000 1.022 216 V CB -0.806 30.978 31.823 -0.065 0.000 0.641 216 V HN 0.406 nan 8.190 nan 0.000 0.445 217 E N -0.441 119.419 120.200 -0.567 0.000 2.110 217 E HA -0.240 4.114 4.350 0.006 0.000 0.193 217 E C 2.133 178.177 176.600 -0.925 0.000 0.988 217 E CA 1.261 57.260 56.400 -0.668 0.000 0.804 217 E CB -0.105 29.310 29.700 -0.475 0.000 0.745 217 E HN 0.452 nan 8.360 nan 0.000 0.458 218 L N 0.266 120.709 121.223 -1.299 0.000 2.093 218 L HA -0.006 4.338 4.340 0.006 0.000 0.208 218 L C 2.106 178.468 176.870 -0.847 0.000 1.085 218 L CA 2.253 56.400 54.840 -1.154 0.000 0.755 218 L CB -0.860 40.653 42.059 -0.911 0.000 0.904 218 L HN 0.152 nan 8.230 nan 0.000 0.435 219 G N -1.422 106.660 108.800 -1.197 0.000 2.446 219 G HA2 -0.331 3.632 3.960 0.006 0.000 0.217 219 G HA3 -0.331 3.632 3.960 0.006 0.000 0.217 219 G C 1.369 176.054 174.900 -0.360 0.000 1.168 219 G CA 1.098 45.737 45.100 -0.768 0.000 0.771 219 G HN 0.465 nan 8.290 nan 0.000 0.551 220 Y N 1.257 121.189 120.300 -0.612 0.000 2.224 220 Y HA 0.077 4.631 4.550 0.006 0.000 0.289 220 Y C 3.103 178.802 175.900 -0.335 0.000 1.146 220 Y CA 0.599 58.429 58.100 -0.451 0.000 1.182 220 Y CB -0.498 37.677 38.460 -0.475 0.000 0.983 220 Y HN 0.269 nan 8.280 nan 0.000 0.524 221 A N 0.064 122.773 122.820 -0.184 0.000 1.930 221 A HA -0.170 4.153 4.320 0.006 0.000 0.217 221 A C 2.265 179.790 177.584 -0.099 0.000 1.175 221 A CA 1.359 53.313 52.037 -0.137 0.000 0.627 221 A CB -0.515 18.404 19.000 -0.135 0.000 0.815 221 A HN 0.379 nan 8.150 nan 0.000 0.443 222 R N -0.698 119.734 120.500 -0.113 0.000 2.152 222 R HA -0.004 4.339 4.340 0.006 0.000 0.232 222 R C 1.061 177.341 176.300 -0.034 0.000 1.117 222 R CA 1.113 57.190 56.100 -0.039 0.000 0.981 222 R CB -0.336 29.964 30.300 -0.001 0.000 0.870 222 R HN 0.487 nan 8.270 nan 0.000 0.451 223 L N -0.343 120.832 121.223 -0.080 0.000 2.653 223 L HA 0.227 4.570 4.340 0.006 0.000 0.231 223 L C 0.935 177.750 176.870 -0.091 0.000 1.153 223 L CA 0.037 54.825 54.840 -0.086 0.000 0.933 223 L CB 0.394 42.375 42.059 -0.129 0.000 1.175 223 L HN 0.340 nan 8.230 nan 0.000 0.473 224 G N 1.130 109.881 108.800 -0.082 0.000 2.203 224 G HA2 -0.339 3.625 3.960 0.006 0.000 0.263 224 G HA3 -0.339 3.625 3.960 0.006 0.000 0.263 224 G C 0.338 175.174 174.900 -0.107 0.000 1.012 224 G CA 0.009 45.065 45.100 -0.074 0.000 0.749 224 G HN 0.442 nan 8.290 nan 0.000 0.512 225 R N 0.348 120.738 120.500 -0.184 0.000 2.345 225 R HA 0.370 4.713 4.340 0.006 0.000 0.331 225 R C 1.658 177.827 176.300 -0.218 0.000 1.067 225 R CA 0.721 56.634 56.100 -0.312 0.000 0.962 225 R CB 0.285 30.255 30.300 -0.550 0.000 0.987 225 R HN 0.437 nan 8.270 nan 0.000 0.451 226 T N -2.735 111.737 114.554 -0.136 0.000 2.959 226 T HA -0.001 4.353 4.350 0.006 0.000 0.254 226 T C 0.630 175.313 174.700 -0.027 0.000 1.003 226 T CA -0.026 62.032 62.100 -0.069 0.000 0.950 226 T CB 0.258 69.110 68.868 -0.026 0.000 1.090 226 T HN 0.532 nan 8.240 nan 0.000 0.503 227 D N 0.577 120.996 120.400 0.031 0.000 2.440 227 D HA 0.217 4.861 4.640 0.006 0.000 0.216 227 D C 0.031 176.424 176.300 0.155 0.000 1.150 227 D CA -0.701 53.369 54.000 0.116 0.000 0.832 227 D CB -0.397 40.527 40.800 0.206 0.000 0.992 227 D HN 0.716 nan 8.370 nan 0.000 0.502 228 Y N -1.097 119.170 120.300 -0.056 0.000 2.592 228 Y HA 0.624 5.178 4.550 0.006 0.000 0.334 228 Y C -1.541 174.322 175.900 -0.061 0.000 1.136 228 Y CA -1.559 56.416 58.100 -0.209 0.000 1.042 228 Y CB 0.576 38.776 38.460 -0.434 0.000 1.325 228 Y HN -0.102 nan 8.280 nan 0.000 0.457 229 N N 0.743 119.476 118.700 0.055 0.000 3.038 229 N HA 0.673 5.416 4.740 0.006 0.000 0.307 229 N C 0.376 175.904 175.510 0.029 0.000 1.441 229 N CA -0.534 52.482 53.050 -0.058 0.000 0.772 229 N CB 0.996 39.371 38.487 -0.187 0.000 1.651 229 N HN 0.919 nan 8.380 nan 0.000 0.593 230 A N -0.357 122.251 122.820 -0.353 0.000 1.917 230 A HA -0.242 4.082 4.320 0.006 0.000 0.219 230 A C 1.864 179.424 177.584 -0.040 0.000 1.182 230 A CA 2.051 53.989 52.037 -0.164 0.000 0.633 230 A CB -1.162 17.638 19.000 -0.332 0.000 0.819 230 A HN 0.867 nan 8.150 nan 0.000 0.448 231 E N -0.653 119.506 120.200 -0.069 0.000 2.051 231 E HA -0.207 4.147 4.350 0.006 0.000 0.192 231 E C 2.056 178.677 176.600 0.035 0.000 0.991 231 E CA 1.538 57.925 56.400 -0.023 0.000 0.799 231 E CB -0.206 29.470 29.700 -0.040 0.000 0.748 231 E HN 0.687 nan 8.360 nan 0.000 0.449 232 M N -0.061 119.551 119.600 0.020 0.000 2.175 232 M HA -0.140 4.344 4.480 0.006 0.000 0.264 232 M C 2.293 178.747 176.300 0.256 0.000 1.063 232 M CA 0.861 56.175 55.300 0.023 0.000 1.119 232 M CB 0.055 32.474 32.600 -0.302 0.000 1.377 232 M HN 0.059 nan 8.290 nan 0.000 0.415 233 V N 0.405 120.507 119.914 0.314 0.000 2.358 233 V HA -0.231 3.893 4.120 0.006 0.000 0.246 233 V C 2.644 178.948 176.094 0.350 0.000 1.047 233 V CA 1.949 64.516 62.300 0.447 0.000 1.035 233 V CB -1.097 31.004 31.823 0.464 0.000 0.658 233 V HN 0.509 nan 8.190 nan 0.000 0.452 234 A N -0.284 122.649 122.820 0.189 0.000 1.902 234 A HA -0.249 4.074 4.320 0.006 0.000 0.217 234 A C 2.291 179.977 177.584 0.169 0.000 1.181 234 A CA 1.983 54.095 52.037 0.126 0.000 0.623 234 A CB -0.428 18.596 19.000 0.040 0.000 0.818 234 A HN 0.537 nan 8.150 nan 0.000 0.443 235 K N -1.635 118.880 120.400 0.191 0.000 2.057 235 K HA -0.123 4.201 4.320 0.006 0.000 0.207 235 K C 1.784 178.528 176.600 0.240 0.000 1.049 235 K CA 1.547 57.946 56.287 0.187 0.000 0.931 235 K CB -0.338 32.276 32.500 0.189 0.000 0.714 235 K HN 0.530 nan 8.250 nan 0.000 0.440 236 F N 2.246 122.312 119.950 0.194 0.000 2.134 236 F HA -0.161 4.370 4.527 0.006 0.000 0.299 236 F C 2.126 177.999 175.800 0.122 0.000 1.097 236 F CA 1.365 59.461 58.000 0.159 0.000 1.264 236 F CB 0.013 39.102 39.000 0.149 0.000 1.001 236 F HN -0.130 nan 8.300 nan 0.000 0.479 237 R N 0.541 121.139 120.500 0.163 0.000 2.091 237 R HA -0.155 4.188 4.340 0.006 0.000 0.238 237 R C 2.219 178.549 176.300 0.050 0.000 1.136 237 R CA 1.720 57.860 56.100 0.067 0.000 0.959 237 R CB -0.463 29.949 30.300 0.186 0.000 0.856 237 R HN 0.334 nan 8.270 nan 0.000 0.437 238 K N 0.358 120.793 120.400 0.059 0.000 2.097 238 K HA -0.143 4.180 4.320 0.006 0.000 0.206 238 K C 2.139 178.705 176.600 -0.056 0.000 1.049 238 K CA 0.978 57.275 56.287 0.016 0.000 0.933 238 K CB 0.003 32.514 32.500 0.020 0.000 0.717 238 K HN 0.172 nan 8.250 nan 0.000 0.442 239 Q N 0.482 120.237 119.800 -0.075 0.000 2.119 239 Q HA -0.090 4.253 4.340 0.006 0.000 0.201 239 Q C 2.298 178.231 176.000 -0.112 0.000 0.972 239 Q CA 0.987 56.749 55.803 -0.069 0.000 0.847 239 Q CB -0.317 28.415 28.738 -0.011 0.000 0.903 239 Q HN 0.137 nan 8.270 nan 0.000 0.433 240 V N 1.303 121.080 119.914 -0.228 0.000 2.307 240 V HA -0.233 3.891 4.120 0.006 0.000 0.245 240 V C 2.380 178.468 176.094 -0.010 0.000 1.045 240 V CA 2.010 64.214 62.300 -0.159 0.000 1.024 240 V CB -0.546 31.129 31.823 -0.245 0.000 0.651 240 V HN 0.448 nan 8.190 nan 0.000 0.449 241 E N 0.518 120.750 120.200 0.053 0.000 2.085 241 E HA -0.306 4.048 4.350 0.006 0.000 0.194 241 E C 2.282 178.816 176.600 -0.109 0.000 0.994 241 E CA 1.841 58.242 56.400 0.001 0.000 0.801 241 E CB -0.114 29.526 29.700 -0.101 0.000 0.743 241 E HN 0.588 nan 8.360 nan 0.000 0.453 242 K N -0.734 119.558 120.400 -0.181 0.000 2.031 242 K HA -0.136 4.188 4.320 0.006 0.000 0.205 242 K C 2.050 178.449 176.600 -0.334 0.000 1.049 242 K CA 1.453 57.550 56.287 -0.316 0.000 0.939 242 K CB -0.003 32.199 32.500 -0.497 0.000 0.717 242 K HN 0.290 nan 8.250 nan 0.000 0.438 243 H N -0.681 118.365 119.070 -0.040 0.000 2.553 243 H HA 0.133 4.693 4.556 0.006 0.000 0.276 243 H C 1.940 177.250 175.328 -0.030 0.000 0.979 243 H CA 0.828 56.855 56.048 -0.035 0.000 1.268 243 H CB 0.497 30.238 29.762 -0.036 0.000 1.450 243 H HN 0.212 nan 8.280 nan 0.000 0.527 244 I N -0.234 120.380 120.570 0.073 0.000 3.172 244 I HA -0.078 4.096 4.170 0.006 0.000 0.278 244 I C 2.283 178.419 176.117 0.033 0.000 1.174 244 I CA 0.212 61.542 61.300 0.050 0.000 1.445 244 I CB 0.141 38.170 38.000 0.050 0.000 1.175 244 I HN -0.100 nan 8.210 nan 0.000 0.447 245 V N 2.414 122.344 119.914 0.026 0.000 2.282 245 V HA -0.186 3.938 4.120 0.006 0.000 0.249 245 V C -0.296 175.794 176.094 -0.006 0.000 1.057 245 V CA 2.388 64.697 62.300 0.016 0.000 1.032 245 V CB -1.797 30.019 31.823 -0.012 0.000 0.645 245 V HN 0.289 nan 8.190 nan 0.000 0.447 246 P HA -0.114 nan 4.420 nan 0.000 0.217 246 P C 1.786 179.082 177.300 -0.005 0.000 1.150 246 P CA 1.499 64.589 63.100 -0.016 0.000 0.832 246 P CB -0.031 31.660 31.700 -0.015 0.000 0.787 247 I N -0.872 119.700 120.570 0.004 0.000 2.252 247 I HA -0.206 3.967 4.170 0.006 0.000 0.245 247 I C 2.317 178.433 176.117 -0.000 0.000 1.102 247 I CA 1.332 62.633 61.300 0.001 0.000 1.385 247 I CB -0.894 37.104 38.000 -0.002 0.000 1.064 247 I HN -0.094 nan 8.210 nan 0.000 0.414 248 A N 0.695 123.518 122.820 0.005 0.000 1.902 248 A HA -0.154 4.169 4.320 0.006 0.000 0.217 248 A C 2.450 180.033 177.584 -0.002 0.000 1.181 248 A CA 1.737 53.778 52.037 0.007 0.000 0.623 248 A CB -0.990 18.023 19.000 0.023 0.000 0.818 248 A HN 0.238 nan 8.150 nan 0.000 0.443 249 V N 0.150 120.059 119.914 -0.008 0.000 2.332 249 V HA -0.289 3.835 4.120 0.006 0.000 0.248 249 V C 2.438 178.523 176.094 -0.014 0.000 1.055 249 V CA 2.418 64.707 62.300 -0.019 0.000 1.038 249 V CB -0.649 31.157 31.823 -0.028 0.000 0.651 249 V HN 0.563 nan 8.190 nan 0.000 0.450 250 K N -0.411 119.985 120.400 -0.007 0.000 2.148 250 K HA -0.036 4.288 4.320 0.006 0.000 0.204 250 K C 2.080 178.686 176.600 0.011 0.000 1.050 250 K CA 1.046 57.334 56.287 0.001 0.000 0.942 250 K CB -0.199 32.304 32.500 0.004 0.000 0.724 250 K HN 0.370 nan 8.250 nan 0.000 0.446 251 L N 0.598 121.828 121.223 0.011 0.000 2.056 251 L HA -0.146 4.198 4.340 0.006 0.000 0.207 251 L C 2.482 179.363 176.870 0.018 0.000 1.078 251 L CA 0.912 55.766 54.840 0.023 0.000 0.749 251 L CB -0.265 41.794 42.059 -0.000 0.000 0.901 251 L HN 0.122 nan 8.230 nan 0.000 0.433 252 R N 0.063 120.563 120.500 -0.000 0.000 2.075 252 R HA -0.176 4.168 4.340 0.006 0.000 0.232 252 R C 2.107 178.402 176.300 -0.009 0.000 1.126 252 R CA 1.223 57.317 56.100 -0.010 0.000 0.963 252 R CB -0.568 29.716 30.300 -0.025 0.000 0.858 252 R HN 0.283 nan 8.270 nan 0.000 0.435 253 E N 1.178 121.373 120.200 -0.008 0.000 2.110 253 E HA -0.174 4.180 4.350 0.006 0.000 0.193 253 E C 1.982 178.584 176.600 0.003 0.000 0.988 253 E CA 1.420 57.816 56.400 -0.008 0.000 0.804 253 E CB -0.186 29.509 29.700 -0.009 0.000 0.745 253 E HN 0.206 nan 8.360 nan 0.000 0.458 254 R N 0.010 120.520 120.500 0.016 0.000 2.081 254 R HA -0.158 4.186 4.340 0.006 0.000 0.235 254 R C 2.511 178.825 176.300 0.023 0.000 1.131 254 R CA 1.761 57.878 56.100 0.028 0.000 0.960 254 R CB -0.263 30.074 30.300 0.061 0.000 0.856 254 R HN 0.367 nan 8.270 nan 0.000 0.436 255 Q N 0.407 120.218 119.800 0.020 0.000 2.050 255 Q HA -0.226 4.118 4.340 0.006 0.000 0.202 255 Q C 2.246 178.244 176.000 -0.004 0.000 0.980 255 Q CA 1.585 57.384 55.803 -0.006 0.000 0.840 255 Q CB -0.155 28.573 28.738 -0.016 0.000 0.898 255 Q HN 0.267 nan 8.270 nan 0.000 0.424 256 R N 0.491 120.992 120.500 0.001 0.000 2.094 256 R HA -0.239 4.104 4.340 0.006 0.000 0.239 256 R C 2.171 178.480 176.300 0.015 0.000 1.137 256 R CA 2.076 58.179 56.100 0.006 0.000 0.943 256 R CB -0.346 29.950 30.300 -0.007 0.000 0.850 256 R HN 0.438 nan 8.270 nan 0.000 0.433 257 E N 0.081 120.286 120.200 0.009 0.000 2.110 257 E HA -0.239 4.115 4.350 0.006 0.000 0.193 257 E C 2.208 178.817 176.600 0.016 0.000 0.988 257 E CA 1.083 57.489 56.400 0.011 0.000 0.804 257 E CB -0.048 29.655 29.700 0.005 0.000 0.745 257 E HN 0.279 nan 8.360 nan 0.000 0.458 258 R N 0.736 121.243 120.500 0.010 0.000 2.081 258 R HA -0.121 4.223 4.340 0.006 0.000 0.235 258 R C 2.507 178.828 176.300 0.035 0.000 1.131 258 R CA 1.775 57.882 56.100 0.011 0.000 0.960 258 R CB -0.390 29.902 30.300 -0.013 0.000 0.856 258 R HN 0.419 nan 8.270 nan 0.000 0.436 259 I N -3.199 117.399 120.570 0.048 0.000 3.684 259 I HA 0.321 4.494 4.170 0.006 0.000 0.304 259 I C 0.937 177.123 176.117 0.114 0.000 1.278 259 I CA 0.698 62.068 61.300 0.115 0.000 1.272 259 I CB 0.301 38.421 38.000 0.200 0.000 1.029 259 I HN 0.307 nan 8.210 nan 0.000 0.458 260 G N 2.070 110.911 108.800 0.069 0.000 2.155 260 G HA2 -0.257 3.706 3.960 0.006 0.000 0.257 260 G HA3 -0.257 3.706 3.960 0.006 0.000 0.257 260 G C 0.319 175.248 174.900 0.050 0.000 0.983 260 G CA 0.332 45.465 45.100 0.055 0.000 0.676 260 G HN 0.733 nan 8.290 nan 0.000 0.528 261 V N -2.416 117.529 119.914 0.051 0.000 2.785 261 V HA 0.681 4.805 4.120 0.006 0.000 0.300 261 V C 1.485 177.590 176.094 0.019 0.000 1.062 261 V CA 0.461 62.784 62.300 0.038 0.000 1.029 261 V CB 1.797 33.644 31.823 0.039 0.000 1.024 261 V HN 0.305 nan 8.190 nan 0.000 0.477 262 E N 1.786 121.995 120.200 0.016 0.000 2.077 262 E HA -0.072 4.282 4.350 0.006 0.000 0.193 262 E C 0.305 176.901 176.600 -0.007 0.000 0.989 262 E CA 1.144 57.548 56.400 0.007 0.000 0.800 262 E CB 0.245 29.951 29.700 0.011 0.000 0.746 262 E HN 0.777 nan 8.360 nan 0.000 0.452 263 K N 0.457 120.846 120.400 -0.017 0.000 2.468 263 K HA 0.288 4.612 4.320 0.006 0.000 0.252 263 K C -1.408 175.149 176.600 -0.071 0.000 0.932 263 K CA -0.783 55.479 56.287 -0.042 0.000 0.794 263 K CB 2.193 34.667 32.500 -0.045 0.000 1.241 263 K HN -0.060 nan 8.250 nan 0.000 0.428 264 L N 4.033 125.209 121.223 -0.078 0.000 2.363 264 L HA 0.202 4.546 4.340 0.006 0.000 0.286 264 L C -0.582 176.186 176.870 -0.169 0.000 1.106 264 L CA 0.434 55.215 54.840 -0.100 0.000 0.859 264 L CB -0.229 41.789 42.059 -0.067 0.000 1.223 264 L HN 0.455 nan 8.230 nan 0.000 0.446 265 K N 3.383 123.609 120.400 -0.290 0.000 2.148 265 K HA 0.165 4.489 4.320 0.006 0.000 0.239 265 K C 0.751 177.134 176.600 -0.363 0.000 1.018 265 K CA -0.038 56.002 56.287 -0.411 0.000 0.923 265 K CB 0.533 32.543 32.500 -0.818 0.000 1.117 265 K HN 0.584 nan 8.250 nan 0.000 0.477 266 Y N -0.346 119.743 120.300 -0.352 0.000 2.224 266 Y HA -0.258 4.295 4.550 0.006 0.000 0.289 266 Y C 1.621 177.532 175.900 0.019 0.000 1.146 266 Y CA 0.899 58.904 58.100 -0.158 0.000 1.182 266 Y CB -0.720 37.731 38.460 -0.015 0.000 0.983 266 Y HN 0.633 nan 8.280 nan 0.000 0.524 267 Y N -0.721 119.210 120.300 -0.615 0.000 2.502 267 Y HA 0.256 4.810 4.550 0.006 0.000 0.295 267 Y C 0.605 176.424 175.900 -0.135 0.000 1.193 267 Y CA -0.452 57.406 58.100 -0.403 0.000 1.295 267 Y CB -0.607 37.531 38.460 -0.538 0.000 1.059 267 Y HN 0.156 nan 8.280 nan 0.000 0.514 268 D N 0.520 120.861 120.400 -0.098 0.000 2.423 268 D HA -0.036 4.608 4.640 0.006 0.000 0.212 268 D C 1.396 177.750 176.300 0.091 0.000 1.060 268 D CA 0.361 54.380 54.000 0.031 0.000 0.872 268 D CB 0.141 40.909 40.800 -0.053 0.000 1.012 268 D HN 0.548 nan 8.370 nan 0.000 0.503 269 E N 1.402 121.631 120.200 0.048 0.000 2.118 269 E HA -0.137 4.217 4.350 0.006 0.000 0.195 269 E C 1.762 178.431 176.600 0.115 0.000 0.992 269 E CA 1.046 57.486 56.400 0.066 0.000 0.804 269 E CB 0.029 29.759 29.700 0.050 0.000 0.741 269 E HN 0.128 nan 8.360 nan 0.000 0.458 270 A N 0.586 123.502 122.820 0.159 0.000 2.238 270 A HA -0.003 4.321 4.320 0.006 0.000 0.208 270 A C 0.460 178.158 177.584 0.190 0.000 1.177 270 A CA -0.054 52.085 52.037 0.170 0.000 0.804 270 A CB -0.122 18.983 19.000 0.174 0.000 0.823 270 A HN 0.167 nan 8.150 nan 0.000 0.482 271 F N 0.529 120.494 119.950 0.025 0.000 2.313 271 F HA 0.415 4.945 4.527 0.006 0.000 0.369 271 F C 0.800 176.573 175.800 -0.044 0.000 1.109 271 F CA -0.738 57.267 58.000 0.009 0.000 1.132 271 F CB 1.295 40.315 39.000 0.033 0.000 1.291 271 F HN -0.111 nan 8.300 nan 0.000 0.496 272 V N 5.223 124.889 119.914 -0.414 0.000 2.992 272 V HA 0.062 4.186 4.120 0.006 0.000 0.250 272 V C -0.146 175.364 176.094 -0.972 0.000 1.090 272 V CA 0.747 62.683 62.300 -0.607 0.000 1.101 272 V CB -0.722 30.729 31.823 -0.620 0.000 0.743 272 V HN 0.419 nan 8.190 nan 0.000 0.468 273 F N -0.176 119.470 119.950 -0.507 0.000 2.578 273 F HA 0.486 5.017 4.527 0.006 0.000 0.311 273 F C -1.759 173.723 175.800 -0.531 0.000 1.094 273 F CA -2.284 55.491 58.000 -0.376 0.000 0.923 273 F CB 1.573 40.425 39.000 -0.246 0.000 1.230 273 F HN -0.241 nan 8.300 nan 0.000 0.450 274 P HA -0.119 nan 4.420 nan 0.000 0.220 274 P C 0.981 178.383 177.300 0.170 0.000 1.148 274 P CA 1.565 64.760 63.100 0.159 0.000 0.803 274 P CB -0.148 31.639 31.700 0.144 0.000 0.782 275 T N -4.019 110.583 114.554 0.080 0.000 3.169 275 T HA 0.432 4.786 4.350 0.006 0.000 0.250 275 T C 0.930 175.665 174.700 0.057 0.000 1.111 275 T CA 0.120 62.256 62.100 0.061 0.000 1.010 275 T CB -0.850 68.015 68.868 -0.005 0.000 0.984 275 T HN 0.367 nan 8.240 nan 0.000 0.537 276 G N 1.367 110.185 108.800 0.029 0.000 2.692 276 G HA2 -0.114 3.849 3.960 0.006 0.000 0.686 276 G HA3 -0.114 3.849 3.960 0.006 0.000 0.686 276 G C -0.972 173.917 174.900 -0.019 0.000 1.243 276 G CA -1.108 44.015 45.100 0.039 0.000 0.782 276 G HN 0.420 nan 8.290 nan 0.000 0.625 277 N N 1.784 120.478 118.700 -0.010 0.000 2.482 277 N HA 0.472 5.216 4.740 0.006 0.000 0.260 277 N C -1.899 173.627 175.510 0.025 0.000 1.236 277 N CA -0.848 52.215 53.050 0.022 0.000 0.938 277 N CB 0.591 39.047 38.487 -0.053 0.000 1.128 277 N HN 0.536 nan 8.380 nan 0.000 0.448 278 P HA 0.075 nan 4.420 nan 0.000 0.267 278 P C -0.619 176.788 177.300 0.178 0.000 1.205 278 P CA 0.210 63.319 63.100 0.016 0.000 0.765 278 P CB 0.558 32.147 31.700 -0.187 0.000 0.828 279 M N 4.709 124.473 119.600 0.274 0.000 2.393 279 M HA 0.369 4.852 4.480 0.006 0.000 0.316 279 M C -2.441 173.954 176.300 0.159 0.000 1.087 279 M CA -2.813 52.614 55.300 0.213 0.000 0.937 279 M CB 2.073 34.705 32.600 0.053 0.000 1.668 279 M HN 0.149 nan 8.290 nan 0.000 0.438 280 P HA 0.081 nan 4.420 nan 0.000 0.271 280 P C -0.354 176.770 177.300 -0.294 0.000 1.216 280 P CA -0.136 62.758 63.100 -0.344 0.000 0.771 280 P CB 0.537 32.050 31.700 -0.312 0.000 0.864 281 K N 1.925 122.071 120.400 -0.422 0.000 2.790 281 K HA 0.356 4.679 4.320 0.006 0.000 0.229 281 K C 0.965 176.637 176.600 -1.548 0.000 1.040 281 K CA 0.031 55.870 56.287 -0.747 0.000 1.211 281 K CB -0.516 31.680 32.500 -0.507 0.000 1.002 281 K HN 0.749 nan 8.250 nan 0.000 0.479 282 G N 0.735 108.838 108.800 -1.162 0.000 2.451 282 G HA2 0.197 4.160 3.960 0.006 0.000 0.292 282 G HA3 0.197 4.160 3.960 0.006 0.000 0.292 282 G C -1.638 173.149 174.900 -0.187 0.000 1.427 282 G CA -0.912 43.587 45.100 -1.002 0.000 0.792 282 G HN 0.150 nan 8.290 nan 0.000 0.498 283 D N -0.269 120.128 120.400 -0.004 0.000 2.414 283 D HA 0.536 5.180 4.640 0.006 0.000 0.251 283 D C 1.771 178.225 176.300 0.257 0.000 1.252 283 D CA 0.328 54.390 54.000 0.103 0.000 0.999 283 D CB 0.554 41.397 40.800 0.072 0.000 1.093 283 D HN 0.731 nan 8.370 nan 0.000 0.515 284 A N 0.174 123.147 122.820 0.255 0.000 1.892 284 A HA -0.322 4.001 4.320 0.006 0.000 0.218 284 A C 1.889 179.632 177.584 0.264 0.000 1.188 284 A CA 2.140 54.392 52.037 0.357 0.000 0.631 284 A CB -1.415 17.722 19.000 0.229 0.000 0.822 284 A HN 0.721 nan 8.150 nan 0.000 0.447 285 N N -2.118 116.690 118.700 0.181 0.000 2.166 285 N HA -0.215 4.529 4.740 0.006 0.000 0.186 285 N C 1.536 177.162 175.510 0.194 0.000 1.019 285 N CA 1.438 54.572 53.050 0.140 0.000 0.856 285 N CB -0.251 38.293 38.487 0.095 0.000 0.993 285 N HN 0.771 nan 8.380 nan 0.000 0.426 286 W N 1.885 123.215 121.300 0.050 0.000 2.358 286 W HA -0.005 4.659 4.660 0.007 0.000 0.303 286 W C 1.649 178.213 176.519 0.076 0.000 1.208 286 W CA 0.980 58.345 57.345 0.033 0.000 1.274 286 W CB -0.171 29.290 29.460 0.002 0.000 1.138 286 W HN -0.030 nan 8.180 nan 0.000 0.515 287 I N 0.197 120.990 120.570 0.371 0.000 2.252 287 I HA -0.332 3.842 4.170 0.006 0.000 0.245 287 I C 2.333 178.599 176.117 0.248 0.000 1.102 287 I CA 1.464 62.954 61.300 0.316 0.000 1.385 287 I CB -0.635 37.575 38.000 0.351 0.000 1.064 287 I HN -0.041 nan 8.210 nan 0.000 0.414 288 I N 0.608 121.322 120.570 0.240 0.000 2.163 288 I HA -0.301 3.873 4.170 0.006 0.000 0.243 288 I C 2.637 178.869 176.117 0.192 0.000 1.085 288 I CA 1.429 62.889 61.300 0.267 0.000 1.347 288 I CB -0.376 37.719 38.000 0.158 0.000 1.044 288 I HN 0.250 nan 8.210 nan 0.000 0.408 289 E N 1.623 121.838 120.200 0.024 0.000 2.085 289 E HA -0.233 4.120 4.350 0.006 0.000 0.194 289 E C 1.834 178.318 176.600 -0.192 0.000 0.994 289 E CA 1.641 57.995 56.400 -0.076 0.000 0.801 289 E CB -0.247 29.364 29.700 -0.148 0.000 0.743 289 E HN 0.364 nan 8.360 nan 0.000 0.453 290 N N -0.365 118.111 118.700 -0.374 0.000 2.396 290 N HA -0.052 4.692 4.740 0.006 0.000 0.180 290 N C 1.652 176.942 175.510 -0.366 0.000 1.028 290 N CA 1.004 53.701 53.050 -0.590 0.000 0.893 290 N CB -0.179 37.601 38.487 -1.178 0.000 0.967 290 N HN 0.344 nan 8.380 nan 0.000 0.440 291 G N 1.397 110.169 108.800 -0.045 0.000 2.408 291 G HA2 -0.234 3.730 3.960 0.006 0.000 0.217 291 G HA3 -0.234 3.730 3.960 0.006 0.000 0.217 291 G C 1.576 176.247 174.900 -0.382 0.000 1.150 291 G CA 0.505 45.494 45.100 -0.185 0.000 0.776 291 G HN 0.283 nan 8.290 nan 0.000 0.542 292 K N 0.686 121.071 120.400 -0.025 0.000 2.026 292 K HA -0.093 4.231 4.320 0.006 0.000 0.208 292 K C 2.389 178.947 176.600 -0.070 0.000 1.048 292 K CA 1.581 57.944 56.287 0.126 0.000 0.929 292 K CB -0.238 32.371 32.500 0.181 0.000 0.713 292 K HN 0.279 nan 8.250 nan 0.000 0.439 293 K N 0.779 121.080 120.400 -0.165 0.000 2.026 293 K HA -0.192 4.132 4.320 0.006 0.000 0.208 293 K C 2.316 178.730 176.600 -0.309 0.000 1.048 293 K CA 1.716 57.881 56.287 -0.204 0.000 0.929 293 K CB -0.195 32.161 32.500 -0.240 0.000 0.713 293 K HN 0.219 nan 8.250 nan 0.000 0.439 294 M N -0.123 119.200 119.600 -0.461 0.000 2.073 294 M HA -0.250 4.234 4.480 0.006 0.000 0.258 294 M C 1.662 177.409 176.300 -0.922 0.000 1.070 294 M CA 1.863 56.681 55.300 -0.803 0.000 1.103 294 M CB -0.254 31.889 32.600 -0.761 0.000 1.321 294 M HN 0.180 nan 8.290 nan 0.000 0.405 295 Y N 0.850 120.813 120.300 -0.561 0.000 2.421 295 Y HA -0.113 4.441 4.550 0.006 0.000 0.292 295 Y C 2.207 177.909 175.900 -0.330 0.000 1.136 295 Y CA 1.365 59.179 58.100 -0.477 0.000 1.255 295 Y CB -0.463 37.777 38.460 -0.366 0.000 0.991 295 Y HN 0.441 nan 8.280 nan 0.000 0.552 296 E N -0.440 119.691 120.200 -0.115 0.000 2.216 296 E HA -0.128 4.225 4.350 0.006 0.000 0.192 296 E C 1.652 178.183 176.600 -0.115 0.000 0.988 296 E CA 0.713 57.075 56.400 -0.064 0.000 0.834 296 E CB 0.021 29.703 29.700 -0.030 0.000 0.772 296 E HN 0.593 nan 8.360 nan 0.000 0.479 297 E N 0.683 120.750 120.200 -0.222 0.000 2.190 297 E HA -0.033 4.320 4.350 0.006 0.000 0.191 297 E C 2.113 178.579 176.600 -0.224 0.000 0.978 297 E CA 0.012 56.323 56.400 -0.149 0.000 0.839 297 E CB 0.170 29.857 29.700 -0.022 0.000 0.787 297 E HN 0.146 nan 8.360 nan 0.000 0.473 298 L N 0.701 121.561 121.223 -0.605 0.000 2.017 298 L HA -0.114 4.230 4.340 0.006 0.000 0.208 298 L C 0.580 177.196 176.870 -0.423 0.000 1.073 298 L CA 1.128 55.541 54.840 -0.711 0.000 0.745 298 L CB 0.242 41.691 42.059 -1.017 0.000 0.894 298 L HN 0.093 nan 8.230 nan 0.000 0.432 299 S N -4.583 110.939 115.700 -0.297 0.000 2.597 299 S HA 0.329 4.803 4.470 0.006 0.000 0.274 299 S C -2.443 172.172 174.600 0.025 0.000 1.132 299 S CA -0.953 57.176 58.200 -0.118 0.000 0.835 299 S CB 1.119 64.237 63.200 -0.137 0.000 1.092 299 S HN -0.210 nan 8.310 nan 0.000 0.457 300 P HA 0.000 nan 4.420 nan 0.000 0.218 300 P C 0.924 178.343 177.300 0.199 0.000 1.149 300 P CA 1.300 64.480 63.100 0.132 0.000 0.817 300 P CB 0.041 31.822 31.700 0.135 0.000 0.785 301 E N -0.855 119.516 120.200 0.286 0.000 2.077 301 E HA -0.148 4.206 4.350 0.006 0.000 0.193 301 E C 2.010 178.886 176.600 0.462 0.000 0.989 301 E CA 2.039 58.694 56.400 0.426 0.000 0.800 301 E CB -1.439 28.613 29.700 0.588 0.000 0.746 301 E HN 0.375 nan 8.360 nan 0.000 0.452 302 T N -2.038 112.658 114.554 0.237 0.000 2.904 302 T HA -0.027 4.327 4.350 0.006 0.000 0.267 302 T C 2.128 176.931 174.700 0.172 0.000 1.059 302 T CA 0.900 63.030 62.100 0.050 0.000 1.137 302 T CB -0.736 68.013 68.868 -0.198 0.000 0.879 302 T HN 0.221 nan 8.240 nan 0.000 0.467 303 G N 1.357 110.243 108.800 0.144 0.000 2.421 303 G HA2 -0.231 3.733 3.960 0.006 0.000 0.216 303 G HA3 -0.231 3.733 3.960 0.006 0.000 0.216 303 G C 1.447 176.440 174.900 0.155 0.000 1.171 303 G CA 0.913 46.095 45.100 0.136 0.000 0.775 303 G HN 0.654 nan 8.290 nan 0.000 0.543 304 E N -0.368 119.943 120.200 0.186 0.000 2.077 304 E HA -0.154 4.200 4.350 0.006 0.000 0.193 304 E C 2.109 178.767 176.600 0.096 0.000 0.989 304 E CA 0.935 57.444 56.400 0.182 0.000 0.800 304 E CB -0.303 29.548 29.700 0.251 0.000 0.746 304 E HN 0.381 nan 8.360 nan 0.000 0.452 305 F N 0.654 120.547 119.950 -0.095 0.000 2.069 305 F HA -0.218 4.313 4.527 0.006 0.000 0.298 305 F C 1.938 177.651 175.800 -0.145 0.000 1.113 305 F CA 1.578 59.312 58.000 -0.443 0.000 1.214 305 F CB -0.719 38.210 39.000 -0.119 0.000 0.978 305 F HN 0.066 nan 8.300 nan 0.000 0.474 306 F N 1.464 121.022 119.950 -0.653 0.000 2.186 306 F HA -0.037 4.494 4.527 0.006 0.000 0.299 306 F C 2.526 178.127 175.800 -0.332 0.000 1.090 306 F CA 1.488 59.081 58.000 -0.678 0.000 1.307 306 F CB -0.515 38.321 39.000 -0.274 0.000 1.019 306 F HN -0.102 nan 8.300 nan 0.000 0.489 307 R N -1.554 118.901 120.500 -0.075 0.000 2.096 307 R HA -0.237 4.107 4.340 0.006 0.000 0.235 307 R C 2.132 178.390 176.300 -0.070 0.000 1.127 307 R CA 1.745 57.813 56.100 -0.054 0.000 0.968 307 R CB -0.985 29.340 30.300 0.042 0.000 0.861 307 R HN 0.379 nan 8.270 nan 0.000 0.440 308 Y N 1.167 121.375 120.300 -0.154 0.000 2.181 308 Y HA -0.212 4.341 4.550 0.005 0.000 0.288 308 Y C 2.248 178.132 175.900 -0.028 0.000 1.146 308 Y CA 1.511 59.614 58.100 0.006 0.000 1.164 308 Y CB 0.020 38.489 38.460 0.016 0.000 0.982 308 Y HN -0.089 nan 8.280 nan 0.000 0.515 309 M N -0.384 119.058 119.600 -0.262 0.000 2.175 309 M HA -0.169 4.315 4.480 0.006 0.000 0.264 309 M C 2.219 178.267 176.300 -0.420 0.000 1.063 309 M CA 1.436 56.499 55.300 -0.396 0.000 1.119 309 M CB -1.058 31.102 32.600 -0.734 0.000 1.377 309 M HN 0.383 nan 8.290 nan 0.000 0.415 310 I N -0.162 120.128 120.570 -0.467 0.000 2.193 310 I HA -0.273 3.901 4.170 0.006 0.000 0.240 310 I C 2.522 178.485 176.117 -0.256 0.000 1.084 310 I CA 1.185 62.269 61.300 -0.359 0.000 1.365 310 I CB -0.450 37.370 38.000 -0.301 0.000 1.064 310 I HN 0.364 nan 8.210 nan 0.000 0.410 311 E N 0.799 120.850 120.200 -0.248 0.000 2.086 311 E HA -0.297 4.056 4.350 0.006 0.000 0.200 311 E C 1.638 177.982 176.600 -0.427 0.000 1.012 311 E CA 1.923 58.131 56.400 -0.320 0.000 0.812 311 E CB -0.063 29.417 29.700 -0.366 0.000 0.743 311 E HN 0.606 nan 8.360 nan 0.000 0.453 312 H N 0.022 118.946 119.070 -0.243 0.000 2.526 312 H HA 0.198 4.757 4.556 0.006 0.000 0.274 312 H C -0.397 174.849 175.328 -0.136 0.000 0.999 312 H CA 0.619 56.568 56.048 -0.165 0.000 1.157 312 H CB 0.244 29.895 29.762 -0.185 0.000 1.407 312 H HN 0.210 nan 8.280 nan 0.000 0.568 313 E N 0.581 120.716 120.200 -0.109 0.000 2.252 313 E HA -0.219 4.135 4.350 0.006 0.000 0.218 313 E C -0.507 176.027 176.600 -0.110 0.000 1.253 313 E CA 0.054 56.380 56.400 -0.124 0.000 0.705 313 E CB -1.611 28.046 29.700 -0.072 0.000 1.172 313 E HN 0.575 nan 8.360 nan 0.000 0.369 314 L N 0.260 121.379 121.223 -0.175 0.000 2.939 314 L HA 0.268 4.612 4.340 0.006 0.000 0.239 314 L C 0.397 176.734 176.870 -0.887 0.000 1.325 314 L CA 0.470 55.174 54.840 -0.227 0.000 1.170 314 L CB -0.307 41.754 42.059 0.004 0.000 1.538 314 L HN 0.214 nan 8.230 nan 0.000 0.452 315 M N -0.327 118.767 119.600 -0.844 0.000 2.413 315 M HA 0.332 4.815 4.480 0.006 0.000 0.287 315 M C -1.414 174.526 176.300 -0.601 0.000 1.186 315 M CA -0.421 54.334 55.300 -0.910 0.000 0.927 315 M CB 3.225 35.492 32.600 -0.557 0.000 1.715 315 M HN -0.133 nan 8.290 nan 0.000 0.478 316 D N 3.463 123.526 120.400 -0.562 0.000 2.330 316 D HA 0.369 5.013 4.640 0.006 0.000 0.249 316 D C -0.308 175.672 176.300 -0.533 0.000 1.306 316 D CA -0.091 53.697 54.000 -0.354 0.000 0.956 316 D CB 1.146 41.881 40.800 -0.110 0.000 1.261 316 D HN 0.679 nan 8.370 nan 0.000 0.544 317 L N 1.349 122.218 121.223 -0.590 0.000 2.554 317 L HA 0.239 4.583 4.340 0.006 0.000 0.225 317 L C 0.664 177.083 176.870 -0.751 0.000 1.104 317 L CA 0.168 54.503 54.840 -0.843 0.000 0.866 317 L CB 0.462 41.720 42.059 -1.335 0.000 1.047 317 L HN 0.095 nan 8.230 nan 0.000 0.468 318 V N 0.552 120.192 119.914 -0.457 0.000 2.617 318 V HA 0.512 4.636 4.120 0.006 0.000 0.298 318 V C 0.632 176.616 176.094 -0.184 0.000 1.048 318 V CA -1.036 61.131 62.300 -0.222 0.000 0.964 318 V CB 1.471 33.220 31.823 -0.122 0.000 1.004 318 V HN 0.164 nan 8.190 nan 0.000 0.466 319 A N 4.631 127.401 122.820 -0.082 0.000 2.454 319 A HA 0.505 4.829 4.320 0.006 0.000 0.260 319 A C 0.131 177.676 177.584 -0.066 0.000 1.106 319 A CA 0.013 52.004 52.037 -0.076 0.000 0.780 319 A CB -0.118 18.869 19.000 -0.021 0.000 1.044 319 A HN 0.886 nan 8.150 nan 0.000 0.498 320 K N 1.383 121.738 120.400 -0.075 0.000 2.433 320 K HA 0.412 4.736 4.320 0.006 0.000 0.252 320 K C -0.496 176.079 176.600 -0.041 0.000 1.015 320 K CA -0.988 55.267 56.287 -0.052 0.000 0.860 320 K CB 1.977 34.442 32.500 -0.059 0.000 1.359 320 K HN 0.690 nan 8.250 nan 0.000 0.452 321 K N 0.460 120.843 120.400 -0.028 0.000 2.448 321 K HA 0.052 4.375 4.320 0.006 0.000 0.278 321 K C 0.577 177.161 176.600 -0.026 0.000 1.009 321 K CA 1.248 57.519 56.287 -0.026 0.000 0.995 321 K CB 0.111 32.605 32.500 -0.010 0.000 0.917 321 K HN 0.756 nan 8.250 nan 0.000 0.481 322 G N 2.922 111.700 108.800 -0.037 0.000 2.168 322 G HA2 -0.341 3.622 3.960 0.006 0.000 0.263 322 G HA3 -0.341 3.622 3.960 0.006 0.000 0.263 322 G C -0.009 174.867 174.900 -0.040 0.000 0.977 322 G CA 0.804 45.882 45.100 -0.036 0.000 0.659 322 G HN 0.665 nan 8.290 nan 0.000 0.533 323 K N 0.814 121.197 120.400 -0.027 0.000 2.174 323 K HA 0.703 5.026 4.320 0.006 0.000 0.275 323 K C 1.000 177.638 176.600 0.063 0.000 1.015 323 K CA -0.075 56.223 56.287 0.018 0.000 0.933 323 K CB 0.675 33.166 32.500 -0.015 0.000 1.025 323 K HN 0.586 nan 8.250 nan 0.000 0.463 324 A N 2.561 125.474 122.820 0.155 0.000 2.466 324 A HA 0.138 4.461 4.320 0.006 0.000 0.238 324 A C 0.112 177.857 177.584 0.268 0.000 1.074 324 A CA 0.062 52.184 52.037 0.142 0.000 0.774 324 A CB 0.046 19.065 19.000 0.032 0.000 1.015 324 A HN 0.893 nan 8.150 nan 0.000 0.498 325 S N 1.262 117.067 115.700 0.176 0.000 2.624 325 S HA 0.659 5.133 4.470 0.006 0.000 0.263 325 S C 0.897 175.676 174.600 0.299 0.000 1.287 325 S CA 0.225 58.538 58.200 0.189 0.000 0.990 325 S CB 0.447 63.717 63.200 0.117 0.000 0.950 325 S HN 2.708 nan 8.310 nan 0.000 0.561 326 G N 0.224 109.176 108.800 0.253 0.000 2.562 326 G HA2 0.320 4.284 3.960 0.006 0.000 0.250 326 G HA3 0.320 4.284 3.960 0.006 0.000 0.250 326 G C 0.054 175.176 174.900 0.370 0.000 1.269 326 G CA -0.049 45.224 45.100 0.288 0.000 0.919 326 G HN 2.027 nan 8.290 nan 0.000 0.574 327 G N -2.034 107.006 108.800 0.400 0.000 2.695 327 G HA2 1.027 4.991 3.960 0.006 0.000 0.290 327 G HA3 1.027 4.991 3.960 0.006 0.000 0.290 327 G C -1.024 174.170 174.900 0.490 0.000 1.410 327 G CA 0.406 45.759 45.100 0.420 0.000 0.844 327 G HN 2.340 nan 8.290 nan 0.000 0.478 328 Y N -2.755 117.795 120.300 0.417 0.000 2.814 328 Y HA 0.714 5.268 4.550 0.006 0.000 0.348 328 Y C -1.228 174.840 175.900 0.280 0.000 1.245 328 Y CA -2.063 56.221 58.100 0.307 0.000 1.086 328 Y CB 0.724 39.309 38.460 0.208 0.000 1.373 328 Y HN 1.024 nan 8.280 nan 0.000 0.451 329 C N 1.556 121.137 119.300 0.469 0.000 2.547 329 C HA 0.900 5.364 4.460 0.006 0.000 0.313 329 C C -0.475 174.675 174.990 0.266 0.000 1.191 329 C CA 0.569 59.788 59.018 0.335 0.000 1.474 329 C CB 1.137 29.009 27.740 0.221 0.000 2.081 329 C HN 1.155 nan 8.230 nan 0.000 0.476 330 T N 2.410 117.168 114.554 0.340 0.000 2.742 330 T HA 0.696 5.050 4.350 0.006 0.000 0.282 330 T C -2.153 172.733 174.700 0.311 0.000 1.025 330 T CA -0.203 62.005 62.100 0.181 0.000 1.020 330 T CB 1.587 70.606 68.868 0.252 0.000 1.317 330 T HN 0.767 nan 8.240 nan 0.000 0.538 331 Y N 0.923 121.312 120.300 0.148 0.000 2.421 331 Y HA 0.658 5.211 4.550 0.006 0.000 0.339 331 Y C -1.281 174.818 175.900 0.331 0.000 0.996 331 Y CA -1.557 56.724 58.100 0.303 0.000 1.046 331 Y CB 1.179 39.904 38.460 0.441 0.000 1.226 331 Y HN 0.538 nan 8.280 nan 0.000 0.445 332 I N 6.325 126.848 120.570 -0.078 0.000 2.442 332 I HA 0.209 4.383 4.170 0.006 0.000 0.279 332 I C 1.130 176.993 176.117 -0.424 0.000 1.081 332 I CA -0.320 60.949 61.300 -0.052 0.000 1.197 332 I CB 1.159 39.322 38.000 0.272 0.000 1.394 332 I HN 0.686 nan 8.210 nan 0.000 0.488 333 E N 4.023 123.888 120.200 -0.558 0.000 2.086 333 E HA -0.265 4.089 4.350 0.006 0.000 0.200 333 E C 1.338 177.794 176.600 -0.240 0.000 1.012 333 E CA 1.965 58.068 56.400 -0.494 0.000 0.812 333 E CB 0.181 29.812 29.700 -0.115 0.000 0.743 333 E HN 0.596 nan 8.360 nan 0.000 0.453 334 N N -0.422 118.164 118.700 -0.190 0.000 2.192 334 N HA -0.182 4.561 4.740 0.006 0.000 0.188 334 N C 1.203 176.429 175.510 -0.473 0.000 1.013 334 N CA 1.160 54.025 53.050 -0.308 0.000 0.863 334 N CB -0.433 37.830 38.487 -0.373 0.000 0.990 334 N HN 0.327 nan 8.380 nan 0.000 0.430 335 Y N 0.438 120.582 120.300 -0.261 0.000 2.458 335 Y HA 0.224 4.778 4.550 0.006 0.000 0.256 335 Y C 0.239 176.100 175.900 -0.065 0.000 1.159 335 Y CA -0.314 57.613 58.100 -0.288 0.000 1.261 335 Y CB 0.399 38.425 38.460 -0.723 0.000 1.119 335 Y HN -0.240 nan 8.280 nan 0.000 0.524 336 K N -0.021 120.400 120.400 0.035 0.000 3.071 336 K HA -0.198 4.126 4.320 0.006 0.000 0.262 336 K C -0.347 176.527 176.600 0.457 0.000 0.977 336 K CA 0.941 57.358 56.287 0.216 0.000 0.721 336 K CB -1.793 30.825 32.500 0.196 0.000 1.293 336 K HN 0.328 nan 8.250 nan 0.000 0.475 337 A N 0.397 123.445 122.820 0.379 0.000 2.311 337 A HA 0.637 4.960 4.320 0.006 0.000 0.306 337 A C -2.450 175.548 177.584 0.690 0.000 1.189 337 A CA -1.502 50.910 52.037 0.624 0.000 0.791 337 A CB 1.483 20.860 19.000 0.629 0.000 1.172 337 A HN -0.103 nan 8.150 nan 0.000 0.481 338 P HA 0.564 nan 4.420 nan 0.000 0.276 338 P C -0.982 176.639 177.300 0.535 0.000 1.252 338 P CA -0.198 63.298 63.100 0.659 0.000 0.802 338 P CB 0.494 32.541 31.700 0.577 0.000 1.035 339 F N 0.867 120.977 119.950 0.267 0.000 2.588 339 F HA 0.527 5.057 4.527 0.006 0.000 0.314 339 F C -1.368 174.491 175.800 0.098 0.000 1.134 339 F CA -0.720 57.345 58.000 0.108 0.000 0.961 339 F CB 1.091 40.098 39.000 0.013 0.000 1.239 339 F HN 0.074 nan 8.300 nan 0.000 0.448 340 I N 6.389 126.593 120.570 -0.609 0.000 2.354 340 I HA 0.333 4.507 4.170 0.006 0.000 0.292 340 I C -1.259 174.563 176.117 -0.491 0.000 0.989 340 I CA -0.742 60.356 61.300 -0.337 0.000 1.188 340 I CB 1.543 39.420 38.000 -0.205 0.000 1.342 340 I HN 0.510 nan 8.210 nan 0.000 0.457 341 F N 6.758 126.421 119.950 -0.479 0.000 2.493 341 F HA 0.660 5.191 4.527 0.006 0.000 0.329 341 F C -0.082 175.506 175.800 -0.354 0.000 1.126 341 F CA -0.052 57.620 58.000 -0.548 0.000 0.937 341 F CB 1.365 39.608 39.000 -1.262 0.000 1.146 341 F HN 0.560 nan 8.300 nan 0.000 0.442 342 S N 4.145 119.481 115.700 -0.606 0.000 2.688 342 S HA 0.528 5.001 4.470 0.006 0.000 0.275 342 S C -1.604 172.746 174.600 -0.418 0.000 1.175 342 S CA -1.081 56.936 58.200 -0.305 0.000 0.818 342 S CB 1.944 65.089 63.200 -0.091 0.000 1.157 342 S HN 0.611 nan 8.310 nan 0.000 0.482 343 N N 0.704 119.347 118.700 -0.096 0.000 2.765 343 N HA 0.325 5.069 4.740 0.006 0.000 0.277 343 N C -1.476 174.127 175.510 0.154 0.000 1.750 343 N CA -0.224 52.795 53.050 -0.052 0.000 0.827 343 N CB 0.267 38.741 38.487 -0.022 0.000 1.200 343 N HN 0.440 nan 8.380 nan 0.000 0.494 344 F N 1.477 121.370 119.950 -0.095 0.000 2.629 344 F HA -0.026 4.504 4.527 0.006 0.000 0.377 344 F C 2.189 177.959 175.800 -0.049 0.000 1.101 344 F CA 0.346 58.312 58.000 -0.057 0.000 1.301 344 F CB 0.423 39.389 39.000 -0.057 0.000 1.062 344 F HN 0.244 nan 8.300 nan 0.000 0.583 345 T N -1.964 112.641 114.554 0.086 0.000 3.087 345 T HA 0.406 4.759 4.350 0.006 0.000 0.283 345 T C 1.028 175.710 174.700 -0.030 0.000 0.956 345 T CA 0.224 62.337 62.100 0.022 0.000 0.894 345 T CB 0.145 69.015 68.868 0.004 0.000 1.160 345 T HN 1.124 nan 8.240 nan 0.000 0.532 346 G N 1.602 110.366 108.800 -0.061 0.000 2.144 346 G HA2 -0.159 3.805 3.960 0.006 0.000 0.218 346 G HA3 -0.159 3.805 3.960 0.006 0.000 0.218 346 G C 0.171 175.015 174.900 -0.093 0.000 0.988 346 G CA 0.339 45.386 45.100 -0.089 0.000 0.659 346 G HN 1.223 nan 8.290 nan 0.000 0.522 347 T N -2.768 111.734 114.554 -0.086 0.000 2.919 347 T HA 0.715 5.068 4.350 0.006 0.000 0.282 347 T C 1.821 176.521 174.700 0.000 0.000 1.020 347 T CA 0.828 62.907 62.100 -0.036 0.000 0.994 347 T CB 1.315 70.168 68.868 -0.024 0.000 1.180 347 T HN 1.081 nan 8.240 nan 0.000 0.566 348 S N -0.487 115.267 115.700 0.089 0.000 2.442 348 S HA 0.020 4.494 4.470 0.006 0.000 0.236 348 S C 2.269 177.006 174.600 0.228 0.000 1.007 348 S CA 0.970 59.324 58.200 0.256 0.000 0.965 348 S CB -1.415 61.856 63.200 0.119 0.000 0.773 348 S HN 1.081 nan 8.310 nan 0.000 0.504 349 G N 1.913 110.783 108.800 0.117 0.000 2.448 349 G HA2 -0.183 3.781 3.960 0.006 0.000 0.219 349 G HA3 -0.183 3.781 3.960 0.006 0.000 0.219 349 G C 1.034 175.959 174.900 0.043 0.000 1.127 349 G CA 0.953 46.137 45.100 0.139 0.000 0.766 349 G HN 0.514 nan 8.290 nan 0.000 0.552 350 D N 0.903 121.217 120.400 -0.143 0.000 2.123 350 D HA -0.121 4.523 4.640 0.006 0.000 0.196 350 D C 2.460 178.514 176.300 -0.409 0.000 0.992 350 D CA 0.584 54.269 54.000 -0.526 0.000 0.833 350 D CB -0.108 40.024 40.800 -1.113 0.000 0.954 350 D HN 0.250 nan 8.370 nan 0.000 0.455 351 I N 1.321 121.730 120.570 -0.268 0.000 2.353 351 I HA -0.149 4.025 4.170 0.006 0.000 0.248 351 I C 1.657 177.777 176.117 0.004 0.000 1.119 351 I CA 0.939 62.088 61.300 -0.252 0.000 1.417 351 I CB -0.945 36.855 38.000 -0.333 0.000 1.078 351 I HN -0.069 nan 8.210 nan 0.000 0.421 352 D N 0.891 121.396 120.400 0.176 0.000 2.092 352 D HA -0.167 4.477 4.640 0.006 0.000 0.193 352 D C 2.351 178.774 176.300 0.205 0.000 0.994 352 D CA 1.205 55.354 54.000 0.249 0.000 0.828 352 D CB -0.441 40.530 40.800 0.286 0.000 0.963 352 D HN 0.183 nan 8.370 nan 0.000 0.450 353 V N 0.656 120.681 119.914 0.185 0.000 2.548 353 V HA -0.144 3.980 4.120 0.006 0.000 0.249 353 V C 2.251 178.526 176.094 0.302 0.000 1.055 353 V CA 0.979 63.422 62.300 0.239 0.000 1.065 353 V CB -0.221 31.740 31.823 0.229 0.000 0.681 353 V HN 0.068 nan 8.190 nan 0.000 0.462 354 L N 0.934 122.322 121.223 0.275 0.000 1.994 354 L HA -0.125 4.218 4.340 0.006 0.000 0.208 354 L C 2.795 179.826 176.870 0.269 0.000 1.071 354 L CA 3.158 58.176 54.840 0.295 0.000 0.745 354 L CB -1.140 41.066 42.059 0.244 0.000 0.892 354 L HN 0.622 nan 8.230 nan 0.000 0.431 355 T N -3.865 110.803 114.554 0.190 0.000 2.821 355 T HA -0.254 4.099 4.350 0.006 0.000 0.267 355 T C 1.908 176.752 174.700 0.240 0.000 1.046 355 T CA 1.441 63.669 62.100 0.214 0.000 1.139 355 T CB -0.865 68.083 68.868 0.133 0.000 0.871 355 T HN 0.621 nan 8.240 nan 0.000 0.454 356 H N 1.667 120.830 119.070 0.156 0.000 2.267 356 H HA -0.057 4.503 4.556 0.006 0.000 0.297 356 H C 2.336 177.763 175.328 0.166 0.000 1.080 356 H CA 2.166 58.290 56.048 0.127 0.000 1.278 356 H CB -0.081 29.762 29.762 0.136 0.000 1.365 356 H HN 0.251 nan 8.280 nan 0.000 0.489 357 E N 0.128 120.569 120.200 0.402 0.000 2.208 357 E HA -0.057 4.296 4.350 0.006 0.000 0.193 357 E C 2.311 179.126 176.600 0.357 0.000 0.988 357 E CA 0.791 57.445 56.400 0.425 0.000 0.828 357 E CB -0.402 29.526 29.700 0.380 0.000 0.763 357 E HN 0.625 nan 8.360 nan 0.000 0.478 358 A N 1.039 124.073 122.820 0.357 0.000 1.969 358 A HA -0.020 4.303 4.320 0.006 0.000 0.218 358 A C 2.428 180.177 177.584 0.275 0.000 1.169 358 A CA 1.603 53.909 52.037 0.447 0.000 0.635 358 A CB -0.837 18.476 19.000 0.521 0.000 0.810 358 A HN 0.319 nan 8.150 nan 0.000 0.445 359 G N -1.419 107.500 108.800 0.199 0.000 2.402 359 G HA2 -0.214 3.750 3.960 0.006 0.000 0.216 359 G HA3 -0.214 3.750 3.960 0.006 0.000 0.216 359 G C 1.530 176.526 174.900 0.160 0.000 1.162 359 G CA 1.015 46.229 45.100 0.190 0.000 0.777 359 G HN 0.605 nan 8.290 nan 0.000 0.539 360 H N 0.926 120.077 119.070 0.135 0.000 2.293 360 H HA 0.016 4.575 4.556 0.006 0.000 0.300 360 H C 2.971 178.336 175.328 0.062 0.000 1.082 360 H CA 1.360 57.461 56.048 0.088 0.000 1.308 360 H CB -0.604 29.223 29.762 0.108 0.000 1.375 360 H HN 0.359 nan 8.280 nan 0.000 0.495 361 A N 0.748 123.746 122.820 0.297 0.000 1.933 361 A HA -0.179 4.145 4.320 0.006 0.000 0.218 361 A C 2.324 179.944 177.584 0.059 0.000 1.175 361 A CA 1.338 53.565 52.037 0.317 0.000 0.628 361 A CB -0.965 18.383 19.000 0.580 0.000 0.814 361 A HN 0.348 nan 8.150 nan 0.000 0.444 362 F N 0.624 120.223 119.950 -0.585 0.000 2.146 362 F HA -0.171 4.360 4.527 0.006 0.000 0.298 362 F C 2.480 178.075 175.800 -0.341 0.000 1.096 362 F CA 2.122 59.521 58.000 -1.001 0.000 1.275 362 F CB -0.305 38.153 39.000 -0.904 0.000 1.008 362 F HN 0.357 nan 8.300 nan 0.000 0.480 363 Q N 0.659 120.263 119.800 -0.327 0.000 2.050 363 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 363 Q C 2.250 178.059 176.000 -0.319 0.000 0.980 363 Q CA 2.375 57.901 55.803 -0.460 0.000 0.840 363 Q CB -0.753 27.621 28.738 -0.607 0.000 0.898 363 Q HN 0.365 nan 8.270 nan 0.000 0.424 364 V N 0.881 120.700 119.914 -0.159 0.000 2.287 364 V HA -0.277 3.847 4.120 0.006 0.000 0.248 364 V C 2.293 178.309 176.094 -0.129 0.000 1.053 364 V CA 2.147 64.378 62.300 -0.114 0.000 1.027 364 V CB -1.069 30.736 31.823 -0.029 0.000 0.646 364 V HN 0.417 nan 8.190 nan 0.000 0.447 365 Y N 1.269 121.479 120.300 -0.151 0.000 2.128 365 Y HA -0.220 4.333 4.550 0.006 0.000 0.284 365 Y C 2.500 178.285 175.900 -0.192 0.000 1.154 365 Y CA 1.958 60.001 58.100 -0.096 0.000 1.149 365 Y CB -0.051 38.440 38.460 0.052 0.000 0.976 365 Y HN 0.241 nan 8.280 nan 0.000 0.505 366 E N -0.698 119.316 120.200 -0.310 0.000 2.511 366 E HA -0.018 4.335 4.350 0.006 0.000 0.196 366 E C 1.330 177.866 176.600 -0.106 0.000 1.066 366 E CA 0.742 56.948 56.400 -0.323 0.000 0.871 366 E CB 0.077 29.466 29.700 -0.518 0.000 0.863 366 E HN 0.351 nan 8.360 nan 0.000 0.520 367 S N -0.209 115.424 115.700 -0.112 0.000 2.578 367 S HA 0.181 4.655 4.470 0.006 0.000 0.231 367 S C 1.378 175.887 174.600 -0.152 0.000 0.994 367 S CA -0.412 57.772 58.200 -0.027 0.000 0.956 367 S CB 0.483 63.703 63.200 0.034 0.000 0.870 367 S HN 0.162 nan 8.310 nan 0.000 0.494 368 R N 1.450 121.854 120.500 -0.159 0.000 2.237 368 R HA -0.055 4.289 4.340 0.006 0.000 0.219 368 R C 1.859 178.115 176.300 -0.074 0.000 1.080 368 R CA 1.140 57.175 56.100 -0.109 0.000 0.995 368 R CB -0.392 29.864 30.300 -0.072 0.000 0.875 368 R HN 0.622 nan 8.270 nan 0.000 0.462 369 H N -1.223 117.745 119.070 -0.169 0.000 2.524 369 H HA -0.033 4.527 4.556 0.006 0.000 0.282 369 H C -0.131 175.103 175.328 -0.157 0.000 1.016 369 H CA 0.169 56.102 56.048 -0.190 0.000 1.270 369 H CB -0.554 29.034 29.762 -0.290 0.000 1.394 369 H HN 0.062 nan 8.280 nan 0.000 0.568 370 Y N 2.537 122.563 120.300 -0.456 0.000 2.544 370 Y HA 0.003 4.557 4.550 0.007 0.000 0.330 370 Y C 1.682 177.555 175.900 -0.045 0.000 1.136 370 Y CA 0.123 58.100 58.100 -0.205 0.000 1.417 370 Y CB 0.719 39.072 38.460 -0.177 0.000 1.229 370 Y HN 0.203 nan 8.280 nan 0.000 0.532 371 E N 2.658 122.980 120.200 0.204 0.000 2.106 371 E HA -0.106 4.248 4.350 0.006 0.000 0.192 371 E C 0.227 176.864 176.600 0.060 0.000 0.984 371 E CA 0.666 57.165 56.400 0.165 0.000 0.806 371 E CB 0.125 30.009 29.700 0.307 0.000 0.750 371 E HN 0.624 nan 8.360 nan 0.000 0.458 372 I N -1.997 118.563 120.570 -0.016 0.000 2.392 372 I HA 0.229 4.403 4.170 0.006 0.000 0.295 372 I C -1.960 174.039 176.117 -0.197 0.000 0.985 372 I CA -2.361 58.809 61.300 -0.216 0.000 1.221 372 I CB 1.507 39.229 38.000 -0.463 0.000 1.366 372 I HN -0.265 nan 8.210 nan 0.000 0.467 373 P HA -0.154 nan 4.420 nan 0.000 0.219 373 P C 0.903 178.001 177.300 -0.335 0.000 1.146 373 P CA 1.379 64.348 63.100 -0.219 0.000 0.808 373 P CB 0.255 31.857 31.700 -0.165 0.000 0.779 374 E N -1.358 118.679 120.200 -0.271 0.000 2.338 374 E HA -0.140 4.214 4.350 0.006 0.000 0.197 374 E C 1.256 177.829 176.600 -0.045 0.000 1.007 374 E CA 0.967 57.249 56.400 -0.196 0.000 0.849 374 E CB -0.595 29.032 29.700 -0.122 0.000 0.774 374 E HN 0.387 nan 8.360 nan 0.000 0.506 375 Y N -0.616 119.469 120.300 -0.359 0.000 2.449 375 Y HA 0.230 4.784 4.550 0.006 0.000 0.254 375 Y C 1.020 176.623 175.900 -0.493 0.000 1.140 375 Y CA -0.535 57.272 58.100 -0.489 0.000 1.272 375 Y CB -0.497 37.573 38.460 -0.650 0.000 1.114 375 Y HN 0.070 nan 8.280 nan 0.000 0.525 376 N N -0.251 118.297 118.700 -0.253 0.000 2.364 376 N HA -0.112 4.631 4.740 0.006 0.000 0.183 376 N C -0.618 174.904 175.510 0.021 0.000 1.022 376 N CA 1.208 54.158 53.050 -0.167 0.000 0.883 376 N CB 0.021 38.373 38.487 -0.225 0.000 0.965 376 N HN 0.391 nan 8.380 nan 0.000 0.438 377 W N -1.882 119.363 121.300 -0.091 0.000 3.645 377 W HA 0.480 5.143 4.660 0.006 0.000 0.285 377 W C -3.191 173.306 176.519 -0.036 0.000 1.266 377 W CA -2.004 55.292 57.345 -0.082 0.000 1.212 377 W CB 0.053 29.479 29.460 -0.057 0.000 1.306 377 W HN -0.345 nan 8.180 nan 0.000 0.552 378 P HA 0.212 nan 4.420 nan 0.000 0.297 378 P C 0.232 177.675 177.300 0.240 0.000 1.303 378 P CA 0.050 63.256 63.100 0.176 0.000 0.753 378 P CB 0.449 32.270 31.700 0.202 0.000 1.281 379 T N -2.040 112.612 114.554 0.162 0.000 2.856 379 T HA 0.141 4.495 4.350 0.006 0.000 0.306 379 T C 1.764 176.531 174.700 0.112 0.000 1.062 379 T CA -0.540 61.629 62.100 0.115 0.000 1.083 379 T CB -0.282 68.623 68.868 0.062 0.000 0.984 379 T HN 0.213 nan 8.240 nan 0.000 0.542 380 L N 0.895 122.126 121.223 0.014 0.000 2.051 380 L HA -0.175 4.169 4.340 0.006 0.000 0.214 380 L C 3.096 179.977 176.870 0.017 0.000 1.076 380 L CA 1.910 56.723 54.840 -0.046 0.000 0.758 380 L CB -0.798 41.072 42.059 -0.315 0.000 0.890 380 L HN 0.849 nan 8.230 nan 0.000 0.433 381 E N 1.021 121.201 120.200 -0.034 0.000 2.150 381 E HA -0.205 4.149 4.350 0.006 0.000 0.193 381 E C 2.056 178.651 176.600 -0.009 0.000 0.985 381 E CA 1.524 57.846 56.400 -0.131 0.000 0.814 381 E CB -0.329 29.112 29.700 -0.432 0.000 0.752 381 E HN 0.427 nan 8.360 nan 0.000 0.466 382 A N 1.083 123.980 122.820 0.128 0.000 1.929 382 A HA -0.066 4.257 4.320 0.006 0.000 0.216 382 A C 2.551 180.227 177.584 0.154 0.000 1.176 382 A CA 1.144 53.339 52.037 0.263 0.000 0.628 382 A CB -0.898 18.316 19.000 0.356 0.000 0.816 382 A HN 0.433 nan 8.150 nan 0.000 0.444 383 C N -0.156 119.312 119.300 0.279 0.000 2.425 383 C HA -0.052 4.412 4.460 0.006 0.000 0.277 383 C C 2.445 177.677 174.990 0.405 0.000 1.280 383 C CA 1.044 60.353 59.018 0.485 0.000 1.744 383 C CB -0.963 26.988 27.740 0.350 0.000 1.989 383 C HN 0.570 nan 8.230 nan 0.000 0.491 384 E N 0.768 121.112 120.200 0.241 0.000 2.409 384 E HA -0.025 4.328 4.350 0.006 0.000 0.198 384 E C 1.862 178.500 176.600 0.063 0.000 1.024 384 E CA 0.705 57.202 56.400 0.162 0.000 0.861 384 E CB -0.312 29.439 29.700 0.086 0.000 0.788 384 E HN 0.683 nan 8.360 nan 0.000 0.521 385 I N 0.166 120.746 120.570 0.015 0.000 2.286 385 I HA -0.250 3.924 4.170 0.006 0.000 0.245 385 I C 1.961 178.128 176.117 0.084 0.000 1.104 385 I CA 1.061 62.377 61.300 0.028 0.000 1.397 385 I CB -0.397 37.577 38.000 -0.044 0.000 1.072 385 I HN 0.153 nan 8.210 nan 0.000 0.417 386 H N 0.492 119.679 119.070 0.195 0.000 2.387 386 H HA -0.130 4.430 4.556 0.006 0.000 0.299 386 H C 2.549 177.955 175.328 0.130 0.000 1.090 386 H CA 1.771 57.954 56.048 0.225 0.000 1.332 386 H CB -0.234 29.572 29.762 0.074 0.000 1.386 386 H HN 0.362 nan 8.280 nan 0.000 0.516 387 S N 0.563 116.173 115.700 -0.149 0.000 2.348 387 S HA -0.138 4.336 4.470 0.006 0.000 0.219 387 S C 2.107 176.549 174.600 -0.263 0.000 1.033 387 S CA 1.115 58.977 58.200 -0.563 0.000 0.974 387 S CB -0.342 61.826 63.200 -1.720 0.000 0.868 387 S HN 0.274 nan 8.310 nan 0.000 0.459 388 M N 1.812 121.340 119.600 -0.120 0.000 2.296 388 M HA 0.014 4.498 4.480 0.006 0.000 0.265 388 M C 2.321 178.581 176.300 -0.066 0.000 1.064 388 M CA 1.097 56.369 55.300 -0.046 0.000 1.109 388 M CB -0.553 32.037 32.600 -0.017 0.000 1.396 388 M HN 0.335 nan 8.290 nan 0.000 0.430 389 S N 0.432 116.214 115.700 0.137 0.000 2.387 389 S HA -0.085 4.389 4.470 0.006 0.000 0.226 389 S C 1.758 176.474 174.600 0.193 0.000 1.026 389 S CA 1.049 59.410 58.200 0.269 0.000 0.972 389 S CB -0.204 63.286 63.200 0.483 0.000 0.814 389 S HN 0.393 nan 8.310 nan 0.000 0.477 390 M N 2.295 121.984 119.600 0.148 0.000 2.213 390 M HA -0.058 4.425 4.480 0.006 0.000 0.263 390 M C 1.576 177.992 176.300 0.193 0.000 1.062 390 M CA 1.485 56.885 55.300 0.167 0.000 1.105 390 M CB -0.541 32.173 32.600 0.190 0.000 1.385 390 M HN 0.201 nan 8.290 nan 0.000 0.417 391 E N -1.023 119.221 120.200 0.073 0.000 2.160 391 E HA -0.182 4.172 4.350 0.006 0.000 0.195 391 E C 1.535 178.223 176.600 0.146 0.000 0.991 391 E CA 1.215 57.647 56.400 0.052 0.000 0.810 391 E CB -0.225 29.448 29.700 -0.044 0.000 0.742 391 E HN 0.512 nan 8.360 nan 0.000 0.466 392 F N -0.939 119.129 119.950 0.197 0.000 2.387 392 F HA 0.069 4.599 4.527 0.006 0.000 0.294 392 F C 1.703 177.543 175.800 0.065 0.000 1.093 392 F CA 0.174 58.167 58.000 -0.011 0.000 1.420 392 F CB -0.437 38.480 39.000 -0.137 0.000 1.086 392 F HN -0.055 nan 8.300 nan 0.000 0.531 393 F N 0.678 120.809 119.950 0.303 0.000 2.451 393 F HA -0.131 4.400 4.527 0.007 0.000 0.299 393 F C 2.481 178.580 175.800 0.497 0.000 1.101 393 F CA 1.549 59.729 58.000 0.300 0.000 1.436 393 F CB -1.088 37.946 39.000 0.056 0.000 1.074 393 F HN -0.023 nan 8.300 nan 0.000 0.553 394 T N -5.256 109.652 114.554 0.590 0.000 3.081 394 T HA -0.102 4.252 4.350 0.006 0.000 0.250 394 T C 1.691 176.814 174.700 0.706 0.000 1.100 394 T CA -0.080 62.358 62.100 0.562 0.000 1.038 394 T CB -0.543 68.486 68.868 0.269 0.000 0.962 394 T HN 0.179 nan 8.240 nan 0.000 0.516 395 W N 2.925 124.474 121.300 0.414 0.000 2.290 395 W HA 0.011 4.674 4.660 0.006 0.000 0.318 395 W C -1.138 175.498 176.519 0.195 0.000 1.248 395 W CA 1.104 58.650 57.345 0.336 0.000 1.263 395 W CB -1.798 27.871 29.460 0.348 0.000 1.147 395 W HN 0.337 nan 8.180 nan 0.000 0.494 396 P HA -0.192 nan 4.420 nan 0.000 0.222 396 P C 1.100 178.079 177.300 -0.535 0.000 1.142 396 P CA 1.780 64.657 63.100 -0.371 0.000 0.788 396 P CB -0.285 30.809 31.700 -1.009 0.000 0.767 397 W N -2.822 118.506 121.300 0.046 0.000 3.132 397 W HA 0.250 4.914 4.660 0.007 0.000 0.364 397 W C 1.052 177.598 176.519 0.045 0.000 1.129 397 W CA -0.221 57.105 57.345 -0.030 0.000 1.815 397 W CB -0.195 29.197 29.460 -0.113 0.000 1.099 397 W HN -0.020 nan 8.180 nan 0.000 0.605 398 M N 1.037 120.813 119.600 0.294 0.000 2.358 398 M HA -0.157 4.327 4.480 0.006 0.000 0.264 398 M C 2.018 178.496 176.300 0.297 0.000 1.064 398 M CA 1.334 56.852 55.300 0.363 0.000 1.093 398 M CB -0.948 31.806 32.600 0.257 0.000 1.401 398 M HN 0.129 nan 8.290 nan 0.000 0.440 399 K N 0.031 120.507 120.400 0.126 0.000 2.209 399 K HA -0.092 4.232 4.320 0.006 0.000 0.204 399 K C 1.829 178.431 176.600 0.003 0.000 1.048 399 K CA 1.050 57.381 56.287 0.072 0.000 0.940 399 K CB -0.556 31.943 32.500 -0.003 0.000 0.729 399 K HN 0.301 nan 8.250 nan 0.000 0.451 400 L N -0.021 121.119 121.223 -0.139 0.000 2.093 400 L HA -0.078 4.266 4.340 0.006 0.000 0.208 400 L C 2.007 178.609 176.870 -0.447 0.000 1.085 400 L CA 1.195 55.802 54.840 -0.387 0.000 0.755 400 L CB -0.349 41.287 42.059 -0.705 0.000 0.904 400 L HN 0.104 nan 8.230 nan 0.000 0.435 401 F N -1.720 118.145 119.950 -0.141 0.000 2.387 401 F HA 0.011 4.541 4.527 0.006 0.000 0.294 401 F C 1.699 177.255 175.800 -0.408 0.000 1.093 401 F CA 0.741 58.572 58.000 -0.282 0.000 1.420 401 F CB -0.185 38.416 39.000 -0.664 0.000 1.086 401 F HN -0.112 nan 8.300 nan 0.000 0.531 402 F N -0.811 119.247 119.950 0.181 0.000 2.706 402 F HA 0.244 4.775 4.527 0.006 0.000 0.308 402 F C 1.229 177.057 175.800 0.047 0.000 1.095 402 F CA -0.614 57.433 58.000 0.079 0.000 1.244 402 F CB -0.284 38.728 39.000 0.020 0.000 1.063 402 F HN -0.282 nan 8.300 nan 0.000 0.582 403 K N 0.478 120.988 120.400 0.183 0.000 1.902 403 K HA -0.336 3.987 4.320 0.006 0.000 0.144 403 K C 1.634 178.284 176.600 0.084 0.000 0.912 403 K CA 2.098 58.446 56.287 0.100 0.000 0.315 403 K CB -1.197 31.346 32.500 0.073 0.000 0.723 403 K HN 0.343 nan 8.250 nan 0.000 0.785 404 E N 1.876 122.108 120.200 0.052 0.000 2.409 404 E HA -0.154 4.200 4.350 0.006 0.000 0.198 404 E C 0.397 177.004 176.600 0.013 0.000 1.024 404 E CA 1.631 58.042 56.400 0.019 0.000 0.861 404 E CB -0.041 29.657 29.700 -0.004 0.000 0.788 404 E HN 0.375 nan 8.360 nan 0.000 0.521 405 D N 0.845 121.283 120.400 0.063 0.000 2.358 405 D HA 0.236 4.880 4.640 0.006 0.000 0.224 405 D C 1.347 177.660 176.300 0.021 0.000 1.123 405 D CA 0.537 54.550 54.000 0.022 0.000 0.833 405 D CB 0.590 41.432 40.800 0.071 0.000 0.946 405 D HN 0.271 nan 8.370 nan 0.000 0.505 406 A N 1.008 123.871 122.820 0.072 0.000 1.883 406 A HA -0.225 4.099 4.320 0.006 0.000 0.217 406 A C 2.057 179.641 177.584 0.000 0.000 1.186 406 A CA 1.263 53.341 52.037 0.069 0.000 0.624 406 A CB -0.305 18.737 19.000 0.071 0.000 0.822 406 A HN 0.176 nan 8.150 nan 0.000 0.444 407 E N -0.528 119.665 120.200 -0.012 0.000 2.077 407 E HA -0.191 4.163 4.350 0.006 0.000 0.193 407 E C 2.128 178.735 176.600 0.012 0.000 0.989 407 E CA 1.245 57.650 56.400 0.008 0.000 0.800 407 E CB -0.131 29.560 29.700 -0.015 0.000 0.746 407 E HN 0.562 nan 8.360 nan 0.000 0.452 408 K N 0.054 120.387 120.400 -0.111 0.000 2.032 408 K HA -0.214 4.110 4.320 0.006 0.000 0.209 408 K C 2.166 178.815 176.600 0.081 0.000 1.048 408 K CA 1.439 57.586 56.287 -0.233 0.000 0.927 408 K CB -0.241 31.995 32.500 -0.440 0.000 0.712 408 K HN 0.141 nan 8.250 nan 0.000 0.441 409 Y N 1.976 122.172 120.300 -0.173 0.000 2.145 409 Y HA -0.243 4.311 4.550 0.006 0.000 0.286 409 Y C 2.170 178.074 175.900 0.008 0.000 1.145 409 Y CA 1.638 59.608 58.100 -0.216 0.000 1.148 409 Y CB -0.153 37.803 38.460 -0.840 0.000 0.981 409 Y HN 0.130 nan 8.280 nan 0.000 0.507 410 Q N -1.126 118.549 119.800 -0.208 0.000 2.096 410 Q HA -0.228 4.116 4.340 0.006 0.000 0.204 410 Q C 2.199 178.231 176.000 0.053 0.000 0.982 410 Q CA 1.962 57.469 55.803 -0.493 0.000 0.850 410 Q CB -0.555 27.680 28.738 -0.838 0.000 0.901 410 Q HN 0.585 nan 8.270 nan 0.000 0.422 411 F N 0.491 120.584 119.950 0.239 0.000 2.146 411 F HA -0.266 4.265 4.527 0.006 0.000 0.298 411 F C 2.240 178.212 175.800 0.287 0.000 1.096 411 F CA 1.425 59.686 58.000 0.436 0.000 1.275 411 F CB -0.355 38.888 39.000 0.405 0.000 1.008 411 F HN 0.108 nan 8.300 nan 0.000 0.480 412 Y N -0.066 120.373 120.300 0.231 0.000 2.145 412 Y HA -0.247 4.306 4.550 0.006 0.000 0.286 412 Y C 2.626 178.459 175.900 -0.111 0.000 1.145 412 Y CA 2.392 60.513 58.100 0.035 0.000 1.148 412 Y CB -1.348 37.163 38.460 0.084 0.000 0.981 412 Y HN 0.254 nan 8.280 nan 0.000 0.507 413 H N -0.269 118.327 119.070 -0.790 0.000 2.353 413 H HA -0.141 4.419 4.556 0.006 0.000 0.300 413 H C 1.974 177.114 175.328 -0.313 0.000 1.090 413 H CA 2.278 57.865 56.048 -0.769 0.000 1.327 413 H CB -0.450 28.985 29.762 -0.544 0.000 1.383 413 H HN 0.425 nan 8.280 nan 0.000 0.508 414 L N 0.096 121.229 121.223 -0.151 0.000 2.072 414 L HA -0.088 4.256 4.340 0.006 0.000 0.205 414 L C 2.598 179.304 176.870 -0.273 0.000 1.079 414 L CA 1.760 56.476 54.840 -0.206 0.000 0.752 414 L CB -0.705 41.183 42.059 -0.286 0.000 0.906 414 L HN 0.473 nan 8.230 nan 0.000 0.436 415 S N -1.614 113.863 115.700 -0.372 0.000 2.383 415 S HA -0.226 4.247 4.470 0.006 0.000 0.227 415 S C 1.780 176.246 174.600 -0.224 0.000 1.026 415 S CA 1.152 59.151 58.200 -0.335 0.000 0.981 415 S CB -0.846 62.059 63.200 -0.492 0.000 0.818 415 S HN 0.581 nan 8.310 nan 0.000 0.472 416 D N 2.372 122.578 120.400 -0.324 0.000 2.117 416 D HA -0.053 4.590 4.640 0.006 0.000 0.197 416 D C 2.037 178.264 176.300 -0.122 0.000 0.987 416 D CA 1.342 55.191 54.000 -0.253 0.000 0.829 416 D CB -0.507 39.980 40.800 -0.521 0.000 0.961 416 D HN 0.448 nan 8.370 nan 0.000 0.460 417 A N 0.213 122.923 122.820 -0.184 0.000 1.940 417 A HA -0.118 4.206 4.320 0.006 0.000 0.219 417 A C 2.327 180.041 177.584 0.216 0.000 1.176 417 A CA 1.296 53.311 52.037 -0.037 0.000 0.631 417 A CB -0.926 18.066 19.000 -0.013 0.000 0.814 417 A HN 0.460 nan 8.150 nan 0.000 0.446 418 L N -0.719 120.617 121.223 0.189 0.000 2.072 418 L HA -0.031 4.312 4.340 0.006 0.000 0.205 418 L C 2.292 179.246 176.870 0.140 0.000 1.079 418 L CA 1.070 56.027 54.840 0.195 0.000 0.752 418 L CB -0.199 41.872 42.059 0.021 0.000 0.906 418 L HN 0.390 nan 8.230 nan 0.000 0.436 419 L N -0.904 120.371 121.223 0.087 0.000 2.191 419 L HA -0.237 4.106 4.340 0.006 0.000 0.212 419 L C 2.393 179.356 176.870 0.155 0.000 1.103 419 L CA 1.085 55.978 54.840 0.088 0.000 0.769 419 L CB -0.550 41.539 42.059 0.050 0.000 0.908 419 L HN 0.333 nan 8.230 nan 0.000 0.438 420 F N 0.572 120.561 119.950 0.064 0.000 2.234 420 F HA -0.150 4.381 4.527 0.006 0.000 0.299 420 F C 2.091 177.996 175.800 0.174 0.000 1.087 420 F CA 1.172 59.244 58.000 0.121 0.000 1.340 420 F CB -0.121 38.903 39.000 0.040 0.000 1.031 420 F HN -0.122 nan 8.300 nan 0.000 0.500 421 L N 0.599 121.826 121.223 0.006 0.000 2.013 421 L HA -0.205 4.139 4.340 0.006 0.000 0.212 421 L C -0.361 176.410 176.870 -0.165 0.000 1.073 421 L CA 1.770 56.561 54.840 -0.082 0.000 0.753 421 L CB -2.327 39.793 42.059 0.103 0.000 0.890 421 L HN 0.136 nan 8.230 nan 0.000 0.432 422 P HA -0.204 nan 4.420 nan 0.000 0.218 422 P C 1.372 178.587 177.300 -0.142 0.000 1.149 422 P CA 1.214 64.288 63.100 -0.044 0.000 0.817 422 P CB -0.056 31.708 31.700 0.107 0.000 0.785 423 Y N 0.628 120.818 120.300 -0.183 0.000 2.200 423 Y HA -0.062 4.492 4.550 0.006 0.000 0.290 423 Y C 2.391 178.208 175.900 -0.139 0.000 1.137 423 Y CA 1.979 60.025 58.100 -0.090 0.000 1.163 423 Y CB -1.121 37.341 38.460 0.004 0.000 0.988 423 Y HN -0.143 nan 8.280 nan 0.000 0.518 424 G N 0.042 108.518 108.800 -0.539 0.000 2.446 424 G HA2 -0.277 3.687 3.960 0.006 0.000 0.217 424 G HA3 -0.277 3.687 3.960 0.006 0.000 0.217 424 G C 1.664 176.482 174.900 -0.136 0.000 1.168 424 G CA 2.070 46.934 45.100 -0.394 0.000 0.771 424 G HN 0.530 nan 8.290 nan 0.000 0.551 425 V N -1.063 118.707 119.914 -0.239 0.000 2.626 425 V HA 0.186 4.310 4.120 0.006 0.000 0.252 425 V C 2.904 178.781 176.094 -0.362 0.000 1.067 425 V CA 1.685 63.853 62.300 -0.220 0.000 1.081 425 V CB -0.900 30.728 31.823 -0.326 0.000 0.686 425 V HN 0.400 nan 8.190 nan 0.000 0.468 426 A N 0.610 123.099 122.820 -0.552 0.000 1.902 426 A HA -0.077 4.247 4.320 0.006 0.000 0.217 426 A C 2.387 180.006 177.584 0.058 0.000 1.181 426 A CA 2.152 53.966 52.037 -0.371 0.000 0.623 426 A CB -0.898 17.904 19.000 -0.329 0.000 0.818 426 A HN 0.439 nan 8.150 nan 0.000 0.443 427 V N 0.516 120.441 119.914 0.017 0.000 2.343 427 V HA -0.271 3.852 4.120 0.006 0.000 0.247 427 V C 2.319 178.552 176.094 0.232 0.000 1.051 427 V CA 2.553 64.909 62.300 0.094 0.000 1.036 427 V CB -0.781 30.832 31.823 -0.350 0.000 0.654 427 V HN 0.766 nan 8.190 nan 0.000 0.451 428 D N -0.180 120.367 120.400 0.244 0.000 2.117 428 D HA -0.225 4.419 4.640 0.006 0.000 0.198 428 D C 2.192 178.796 176.300 0.507 0.000 0.982 428 D CA 1.543 55.774 54.000 0.384 0.000 0.828 428 D CB -0.072 40.970 40.800 0.403 0.000 0.967 428 D HN 0.529 nan 8.370 nan 0.000 0.464 429 E N -1.330 119.099 120.200 0.382 0.000 2.110 429 E HA -0.186 4.168 4.350 0.006 0.000 0.193 429 E C 1.798 178.659 176.600 0.434 0.000 0.988 429 E CA 0.660 57.301 56.400 0.402 0.000 0.804 429 E CB -0.293 29.571 29.700 0.274 0.000 0.745 429 E HN 0.389 nan 8.360 nan 0.000 0.458 430 F N 1.643 121.739 119.950 0.243 0.000 2.134 430 F HA -0.185 4.346 4.527 0.006 0.000 0.299 430 F C 2.078 177.981 175.800 0.170 0.000 1.097 430 F CA 1.710 59.831 58.000 0.203 0.000 1.264 430 F CB -0.214 38.931 39.000 0.243 0.000 1.001 430 F HN 0.023 nan 8.300 nan 0.000 0.479 431 Q N -0.915 118.893 119.800 0.013 0.000 2.119 431 Q HA -0.203 4.141 4.340 0.006 0.000 0.201 431 Q C 2.180 178.169 176.000 -0.018 0.000 0.972 431 Q CA 1.469 57.139 55.803 -0.222 0.000 0.847 431 Q CB -0.464 28.103 28.738 -0.284 0.000 0.903 431 Q HN 0.584 nan 8.270 nan 0.000 0.433 432 H N -0.541 118.723 119.070 0.324 0.000 2.353 432 H HA -0.143 4.417 4.556 0.006 0.000 0.300 432 H C 1.939 177.391 175.328 0.207 0.000 1.090 432 H CA 1.379 57.683 56.048 0.426 0.000 1.327 432 H CB -0.295 29.706 29.762 0.399 0.000 1.383 432 H HN 0.253 nan 8.280 nan 0.000 0.508 433 F N 1.655 121.672 119.950 0.112 0.000 2.069 433 F HA -0.225 4.306 4.527 0.006 0.000 0.298 433 F C 2.405 178.104 175.800 -0.169 0.000 1.113 433 F CA 1.102 59.090 58.000 -0.019 0.000 1.214 433 F CB -0.757 38.210 39.000 -0.056 0.000 0.978 433 F HN -0.176 nan 8.300 nan 0.000 0.474 434 V N -0.236 119.415 119.914 -0.439 0.000 2.282 434 V HA -0.365 3.759 4.120 0.006 0.000 0.249 434 V C 2.147 177.826 176.094 -0.691 0.000 1.057 434 V CA 2.401 64.271 62.300 -0.717 0.000 1.032 434 V CB -1.084 30.151 31.823 -0.980 0.000 0.645 434 V HN 0.455 nan 8.190 nan 0.000 0.447 435 Y N 0.055 120.239 120.300 -0.192 0.000 2.475 435 Y HA 0.016 4.569 4.550 0.006 0.000 0.289 435 Y C 2.400 178.279 175.900 -0.035 0.000 1.121 435 Y CA 0.684 58.758 58.100 -0.044 0.000 1.257 435 Y CB -0.198 38.384 38.460 0.203 0.000 1.026 435 Y HN 0.366 nan 8.280 nan 0.000 0.555 436 E N -0.324 119.884 120.200 0.015 0.000 2.442 436 E HA 0.023 4.377 4.350 0.006 0.000 0.195 436 E C -0.048 176.459 176.600 -0.156 0.000 1.030 436 E CA 0.279 56.669 56.400 -0.015 0.000 0.869 436 E CB 0.115 29.830 29.700 0.026 0.000 0.857 436 E HN 0.384 nan 8.360 nan 0.000 0.505 437 N N 1.437 119.927 118.700 -0.349 0.000 2.723 437 N HA 0.089 4.833 4.740 0.006 0.000 0.290 437 N C -2.170 173.133 175.510 -0.345 0.000 1.882 437 N CA -0.816 51.990 53.050 -0.406 0.000 0.851 437 N CB 1.217 39.241 38.487 -0.771 0.000 1.234 437 N HN 0.076 nan 8.380 nan 0.000 0.491 438 P HA -0.100 nan 4.420 nan 0.000 0.225 438 P C 0.421 177.644 177.300 -0.128 0.000 1.148 438 P CA 1.041 64.041 63.100 -0.168 0.000 0.779 438 P CB 0.331 31.986 31.700 -0.074 0.000 0.780 439 N N -0.280 118.358 118.700 -0.104 0.000 2.422 439 N HA 0.124 4.868 4.740 0.006 0.000 0.181 439 N C 0.666 176.154 175.510 -0.036 0.000 1.080 439 N CA -0.368 52.649 53.050 -0.056 0.000 0.893 439 N CB -0.051 38.415 38.487 -0.035 0.000 0.973 439 N HN 0.100 nan 8.380 nan 0.000 0.456 440 A N 1.611 124.395 122.820 -0.061 0.000 2.540 440 A HA 0.130 4.454 4.320 0.006 0.000 0.239 440 A C 0.889 178.504 177.584 0.052 0.000 1.061 440 A CA -0.080 51.969 52.037 0.019 0.000 0.758 440 A CB -0.014 19.012 19.000 0.043 0.000 0.991 440 A HN 0.282 nan 8.150 nan 0.000 0.502 441 T N 0.702 115.311 114.554 0.093 0.000 2.849 441 T HA 0.407 4.761 4.350 0.006 0.000 0.284 441 T C -1.822 172.974 174.700 0.160 0.000 1.004 441 T CA -1.303 60.861 62.100 0.106 0.000 1.021 441 T CB 0.671 69.599 68.868 0.100 0.000 1.013 441 T HN 0.322 nan 8.240 nan 0.000 0.527 442 P HA -0.102 nan 4.420 nan 0.000 0.216 442 P C 1.590 179.053 177.300 0.271 0.000 1.150 442 P CA 1.694 64.953 63.100 0.265 0.000 0.843 442 P CB -0.277 31.574 31.700 0.251 0.000 0.787 443 A N -0.225 122.716 122.820 0.202 0.000 1.930 443 A HA -0.206 4.117 4.320 0.006 0.000 0.217 443 A C 2.094 179.785 177.584 0.179 0.000 1.175 443 A CA 1.488 53.632 52.037 0.178 0.000 0.627 443 A CB -1.043 18.036 19.000 0.132 0.000 0.815 443 A HN 0.196 nan 8.150 nan 0.000 0.443 444 E N -0.348 119.958 120.200 0.178 0.000 2.150 444 E HA -0.167 4.187 4.350 0.006 0.000 0.193 444 E C 2.259 178.994 176.600 0.226 0.000 0.985 444 E CA 0.937 57.446 56.400 0.182 0.000 0.814 444 E CB -0.170 29.648 29.700 0.197 0.000 0.752 444 E HN 0.541 nan 8.360 nan 0.000 0.466 445 R N 1.061 121.735 120.500 0.289 0.000 2.075 445 R HA -0.074 4.270 4.340 0.006 0.000 0.232 445 R C 2.271 178.778 176.300 0.345 0.000 1.126 445 R CA 1.094 57.403 56.100 0.348 0.000 0.963 445 R CB -0.080 30.405 30.300 0.308 0.000 0.858 445 R HN 0.042 nan 8.270 nan 0.000 0.435 446 K N 0.642 121.261 120.400 0.365 0.000 2.057 446 K HA -0.230 4.094 4.320 0.006 0.000 0.207 446 K C 2.229 178.971 176.600 0.238 0.000 1.049 446 K CA 1.454 57.979 56.287 0.397 0.000 0.931 446 K CB -0.102 32.586 32.500 0.313 0.000 0.714 446 K HN 0.216 nan 8.250 nan 0.000 0.440 447 Q N 0.726 120.613 119.800 0.145 0.000 2.096 447 Q HA -0.174 4.169 4.340 0.006 0.000 0.204 447 Q C 1.976 177.960 176.000 -0.027 0.000 0.982 447 Q CA 1.613 57.449 55.803 0.054 0.000 0.850 447 Q CB -0.110 28.653 28.738 0.042 0.000 0.901 447 Q HN 0.326 nan 8.270 nan 0.000 0.422 448 A N 0.918 123.684 122.820 -0.090 0.000 1.930 448 A HA -0.187 4.136 4.320 0.006 0.000 0.217 448 A C 1.834 179.353 177.584 -0.109 0.000 1.175 448 A CA 1.133 52.972 52.037 -0.330 0.000 0.627 448 A CB -1.334 17.061 19.000 -1.008 0.000 0.815 448 A HN 0.833 nan 8.150 nan 0.000 0.443 449 W N 0.791 122.013 121.300 -0.131 0.000 2.379 449 W HA -0.200 4.464 4.660 0.006 0.000 0.307 449 W C 2.136 178.591 176.519 -0.107 0.000 1.200 449 W CA 1.929 59.118 57.345 -0.260 0.000 1.297 449 W CB -0.246 28.860 29.460 -0.590 0.000 1.140 449 W HN 0.333 nan 8.180 nan 0.000 0.507 450 R N 1.300 121.687 120.500 -0.189 0.000 2.120 450 R HA -0.129 4.215 4.340 0.006 0.000 0.234 450 R C 2.425 178.565 176.300 -0.267 0.000 1.123 450 R CA 2.258 58.221 56.100 -0.228 0.000 0.975 450 R CB -1.015 29.263 30.300 -0.037 0.000 0.866 450 R HN 0.153 nan 8.270 nan 0.000 0.446 451 A N 0.257 122.945 122.820 -0.220 0.000 1.873 451 A HA -0.082 4.241 4.320 0.006 0.000 0.215 451 A C 2.219 179.664 177.584 -0.231 0.000 1.186 451 A CA 1.551 53.474 52.037 -0.190 0.000 0.616 451 A CB -0.522 18.381 19.000 -0.161 0.000 0.823 451 A HN 0.346 nan 8.150 nan 0.000 0.442 452 I N -0.660 119.740 120.570 -0.283 0.000 2.493 452 I HA -0.216 3.958 4.170 0.006 0.000 0.254 452 I C 2.490 178.407 176.117 -0.333 0.000 1.160 452 I CA 1.552 62.714 61.300 -0.231 0.000 1.445 452 I CB -0.263 37.632 38.000 -0.175 0.000 1.086 452 I HN 0.534 nan 8.210 nan 0.000 0.433 453 E N 1.345 121.168 120.200 -0.628 0.000 2.072 453 E HA -0.198 4.156 4.350 0.006 0.000 0.191 453 E C 2.311 178.753 176.600 -0.263 0.000 0.985 453 E CA 0.987 57.050 56.400 -0.561 0.000 0.801 453 E CB 0.115 29.405 29.700 -0.684 0.000 0.750 453 E HN 0.375 nan 8.360 nan 0.000 0.452 454 R N 0.327 120.687 120.500 -0.233 0.000 2.189 454 R HA -0.088 4.256 4.340 0.006 0.000 0.223 454 R C 2.389 178.585 176.300 -0.174 0.000 1.092 454 R CA 1.110 57.106 56.100 -0.172 0.000 0.989 454 R CB -0.104 30.108 30.300 -0.146 0.000 0.876 454 R HN 0.076 nan 8.270 nan 0.000 0.457 455 K N 0.147 120.421 120.400 -0.209 0.000 2.031 455 K HA -0.131 4.193 4.320 0.006 0.000 0.205 455 K C 1.197 177.570 176.600 -0.379 0.000 1.049 455 K CA 1.339 57.441 56.287 -0.308 0.000 0.939 455 K CB 0.036 32.303 32.500 -0.389 0.000 0.717 455 K HN 0.111 nan 8.250 nan 0.000 0.438 456 Y N -0.354 119.861 120.300 -0.142 0.000 2.490 456 Y HA 0.190 4.744 4.550 0.006 0.000 0.285 456 Y C 0.547 176.394 175.900 -0.090 0.000 1.117 456 Y CA 0.415 58.450 58.100 -0.107 0.000 1.262 456 Y CB 0.545 38.944 38.460 -0.102 0.000 1.043 456 Y HN -0.047 nan 8.280 nan 0.000 0.553 457 M N 1.016 120.620 119.600 0.008 0.000 2.720 457 M HA 0.230 4.714 4.480 0.006 0.000 0.250 457 M C -2.062 174.180 176.300 -0.096 0.000 1.280 457 M CA -1.229 54.051 55.300 -0.033 0.000 0.579 457 M CB 1.437 34.023 32.600 -0.023 0.000 1.469 457 M HN -0.204 nan 8.290 nan 0.000 0.416 458 P HA -0.151 nan 4.420 nan 0.000 0.223 458 P C 0.825 178.061 177.300 -0.107 0.000 1.144 458 P CA 1.479 64.514 63.100 -0.109 0.000 0.783 458 P CB -0.137 31.503 31.700 -0.101 0.000 0.771 459 T N -4.940 109.550 114.554 -0.107 0.000 3.129 459 T HA 0.207 4.560 4.350 0.006 0.000 0.267 459 T C 0.578 175.188 174.700 -0.150 0.000 1.018 459 T CA -0.555 61.479 62.100 -0.109 0.000 0.903 459 T CB -0.143 68.675 68.868 -0.083 0.000 1.067 459 T HN -0.020 nan 8.240 nan 0.000 0.549 460 K N 1.678 121.955 120.400 -0.205 0.000 2.382 460 K HA 0.141 4.465 4.320 0.006 0.000 0.275 460 K C -0.981 175.408 176.600 -0.352 0.000 1.009 460 K CA -0.150 55.943 56.287 -0.323 0.000 0.970 460 K CB 0.360 32.584 32.500 -0.460 0.000 0.934 460 K HN 0.104 nan 8.250 nan 0.000 0.479 461 D N 3.703 123.885 120.400 -0.363 0.000 2.473 461 D HA 0.117 4.761 4.640 0.006 0.000 0.253 461 D C -0.667 175.525 176.300 -0.180 0.000 1.233 461 D CA -0.395 53.462 54.000 -0.239 0.000 0.908 461 D CB 0.565 41.282 40.800 -0.140 0.000 1.170 461 D HN 0.453 nan 8.370 nan 0.000 0.558 462 Y N 1.530 121.804 120.300 -0.044 0.000 2.471 462 Y HA 0.083 4.637 4.550 0.006 0.000 0.286 462 Y C 0.962 176.919 175.900 0.094 0.000 1.188 462 Y CA -0.286 57.756 58.100 -0.096 0.000 1.286 462 Y CB -0.240 38.035 38.460 -0.308 0.000 1.072 462 Y HN 0.450 nan 8.280 nan 0.000 0.517 463 D N 0.504 121.043 120.400 0.232 0.000 2.706 463 D HA -0.216 4.428 4.640 0.006 0.000 0.230 463 D C 1.353 177.785 176.300 0.219 0.000 1.184 463 D CA 1.402 55.534 54.000 0.220 0.000 0.628 463 D CB -1.041 39.931 40.800 0.288 0.000 1.019 463 D HN 0.663 nan 8.370 nan 0.000 0.415 464 G N 0.099 108.991 108.800 0.153 0.000 2.159 464 G HA2 -0.381 3.583 3.960 0.006 0.000 0.256 464 G HA3 -0.381 3.583 3.960 0.006 0.000 0.256 464 G C 0.256 175.218 174.900 0.104 0.000 0.977 464 G CA 0.125 45.294 45.100 0.116 0.000 0.652 464 G HN 0.670 nan 8.290 nan 0.000 0.531 465 N N 1.093 119.850 118.700 0.095 0.000 2.400 465 N HA 0.166 4.909 4.740 0.006 0.000 0.267 465 N C 1.220 176.704 175.510 -0.044 0.000 1.208 465 N CA 0.713 53.781 53.050 0.030 0.000 0.951 465 N CB 0.502 38.921 38.487 -0.113 0.000 1.227 465 N HN 0.346 nan 8.380 nan 0.000 0.488 466 D N 3.174 123.588 120.400 0.023 0.000 2.126 466 D HA -0.293 4.350 4.640 0.006 0.000 0.190 466 D C 1.492 177.786 176.300 -0.010 0.000 1.001 466 D CA 1.668 55.679 54.000 0.017 0.000 0.841 466 D CB -0.178 40.657 40.800 0.057 0.000 0.949 466 D HN 0.674 nan 8.370 nan 0.000 0.446 467 Y N 0.546 120.784 120.300 -0.102 0.000 2.151 467 Y HA -0.164 4.390 4.550 0.006 0.000 0.284 467 Y C 1.980 177.720 175.900 -0.267 0.000 1.166 467 Y CA 1.613 59.636 58.100 -0.128 0.000 1.163 467 Y CB -0.355 38.059 38.460 -0.076 0.000 0.974 467 Y HN 0.091 nan 8.280 nan 0.000 0.511 468 L N -0.468 120.436 121.223 -0.531 0.000 2.095 468 L HA -0.098 4.246 4.340 0.006 0.000 0.204 468 L C 2.374 178.754 176.870 -0.817 0.000 1.080 468 L CA 1.429 55.655 54.840 -1.023 0.000 0.759 468 L CB -0.532 40.527 42.059 -1.667 0.000 0.914 468 L HN 0.100 nan 8.230 nan 0.000 0.439 469 E N 0.849 120.782 120.200 -0.446 0.000 2.204 469 E HA -0.165 4.188 4.350 0.006 0.000 0.194 469 E C 2.048 178.588 176.600 -0.102 0.000 0.989 469 E CA 1.145 57.456 56.400 -0.148 0.000 0.824 469 E CB 0.037 29.714 29.700 -0.038 0.000 0.756 469 E HN 0.225 nan 8.360 nan 0.000 0.477 470 R N -1.185 119.230 120.500 -0.142 0.000 2.313 470 R HA 0.147 4.491 4.340 0.006 0.000 0.199 470 R C 0.679 176.950 176.300 -0.049 0.000 0.958 470 R CA 0.602 56.660 56.100 -0.070 0.000 1.047 470 R CB 0.213 30.484 30.300 -0.049 0.000 0.955 470 R HN 0.236 nan 8.270 nan 0.000 0.481 471 G N -0.045 108.700 108.800 -0.092 0.000 2.164 471 G HA2 -0.195 3.769 3.960 0.006 0.000 0.212 471 G HA3 -0.195 3.769 3.960 0.006 0.000 0.212 471 G C 0.492 175.392 174.900 0.000 0.000 1.031 471 G CA -0.087 45.094 45.100 0.135 0.000 0.730 471 G HN 0.470 nan 8.290 nan 0.000 0.501 472 G N -0.596 107.860 108.800 -0.573 0.000 3.042 472 G HA2 0.321 4.285 3.960 0.006 0.000 0.212 472 G HA3 0.321 4.285 3.960 0.006 0.000 0.212 472 G C 1.180 175.453 174.900 -1.045 0.000 1.166 472 G CA 0.847 45.279 45.100 -1.115 0.000 0.767 472 G HN 0.507 nan 8.290 nan 0.000 0.546 473 F N 1.978 121.448 119.950 -0.799 0.000 2.192 473 F HA -0.118 4.413 4.527 0.006 0.000 0.301 473 F C 2.410 177.824 175.800 -0.642 0.000 1.079 473 F CA 1.471 59.126 58.000 -0.576 0.000 1.303 473 F CB -0.033 38.881 39.000 -0.144 0.000 1.024 473 F HN 0.499 nan 8.300 nan 0.000 0.494 474 W N 0.491 121.149 121.300 -1.069 0.000 2.465 474 W HA -0.131 4.533 4.660 0.006 0.000 0.268 474 W C 1.396 177.477 176.519 -0.731 0.000 1.242 474 W CA 0.785 57.394 57.345 -1.226 0.000 1.248 474 W CB -1.532 26.790 29.460 -1.896 0.000 1.118 474 W HN 0.210 nan 8.180 nan 0.000 0.587 475 Q N 1.481 120.449 119.800 -1.388 0.000 2.291 475 Q HA -0.163 4.181 4.340 0.006 0.000 0.206 475 Q C 2.158 177.744 176.000 -0.689 0.000 0.976 475 Q CA 1.964 57.151 55.803 -1.028 0.000 0.875 475 Q CB -0.334 27.773 28.738 -1.052 0.000 0.927 475 Q HN 0.551 nan 8.270 nan 0.000 0.450 476 R N -0.005 119.956 120.500 -0.898 0.000 2.310 476 R HA 0.047 4.390 4.340 0.006 0.000 0.202 476 R C 0.526 176.678 176.300 -0.246 0.000 0.933 476 R CA 0.113 55.733 56.100 -0.800 0.000 1.054 476 R CB 0.107 29.743 30.300 -1.105 0.000 0.985 476 R HN -0.095 nan 8.270 nan 0.000 0.489 477 Q N 2.006 121.691 119.800 -0.192 0.000 2.441 477 Q HA 0.101 4.445 4.340 0.006 0.000 0.234 477 Q C 0.692 176.799 176.000 0.179 0.000 1.078 477 Q CA -0.161 55.639 55.803 -0.004 0.000 0.907 477 Q CB 1.241 29.892 28.738 -0.146 0.000 1.269 477 Q HN 0.384 nan 8.270 nan 0.000 0.502 478 S N 3.088 118.976 115.700 0.313 0.000 2.372 478 S HA -0.316 4.158 4.470 0.006 0.000 0.227 478 S C 1.193 175.928 174.600 0.225 0.000 1.044 478 S CA 1.919 60.324 58.200 0.341 0.000 1.050 478 S CB -0.636 62.769 63.200 0.342 0.000 0.901 478 S HN 0.845 nan 8.310 nan 0.000 0.447 479 H N 2.025 121.219 119.070 0.206 0.000 2.357 479 H HA -0.006 4.554 4.556 0.006 0.000 0.296 479 H C 2.010 177.445 175.328 0.179 0.000 1.108 479 H CA 1.749 57.932 56.048 0.225 0.000 1.273 479 H CB -0.760 29.151 29.762 0.248 0.000 1.367 479 H HN 0.433 nan 8.280 nan 0.000 0.498 480 I N -0.579 120.132 120.570 0.234 0.000 2.335 480 I HA -0.304 3.869 4.170 0.006 0.000 0.251 480 I C 1.459 177.683 176.117 0.178 0.000 1.129 480 I CA 1.336 62.729 61.300 0.156 0.000 1.402 480 I CB -0.225 37.819 38.000 0.072 0.000 1.069 480 I HN 0.237 nan 8.210 nan 0.000 0.424 481 Y N 0.567 120.853 120.300 -0.024 0.000 2.301 481 Y HA -0.126 4.428 4.550 0.006 0.000 0.295 481 Y C 3.042 178.961 175.900 0.031 0.000 1.126 481 Y CA 1.540 59.607 58.100 -0.056 0.000 1.154 481 Y CB -0.816 37.248 38.460 -0.659 0.000 1.075 481 Y HN 0.186 nan 8.280 nan 0.000 0.534 482 T N -3.754 110.930 114.554 0.216 0.000 2.942 482 T HA 0.016 4.370 4.350 0.006 0.000 0.265 482 T C 0.608 175.430 174.700 0.203 0.000 1.062 482 T CA 1.272 63.496 62.100 0.207 0.000 1.139 482 T CB -0.434 68.557 68.868 0.205 0.000 0.883 482 T HN 0.082 nan 8.240 nan 0.000 0.468 483 T N 2.063 116.773 114.554 0.260 0.000 3.160 483 T HA 0.694 5.048 4.350 0.006 0.000 0.346 483 T C -0.214 174.680 174.700 0.323 0.000 1.027 483 T CA -0.650 61.628 62.100 0.297 0.000 1.287 483 T CB 0.796 69.905 68.868 0.401 0.000 0.997 483 T HN 0.596 nan 8.240 nan 0.000 0.518 484 A N 1.893 124.850 122.820 0.229 0.000 2.565 484 A HA 0.487 4.811 4.320 0.006 0.000 0.237 484 A C 0.751 178.475 177.584 0.232 0.000 1.053 484 A CA 0.520 52.637 52.037 0.133 0.000 0.755 484 A CB -0.787 18.234 19.000 0.035 0.000 0.980 484 A HN 0.929 nan 8.150 nan 0.000 0.506 485 F N -1.479 118.605 119.950 0.223 0.000 2.748 485 F HA -0.224 4.307 4.527 0.006 0.000 0.370 485 F C 0.356 176.296 175.800 0.232 0.000 0.620 485 F CA 1.549 59.627 58.000 0.130 0.000 1.233 485 F CB -2.283 36.659 39.000 -0.096 0.000 1.708 485 F HN 0.786 nan 8.300 nan 0.000 0.298 486 Y N 1.213 121.701 120.300 0.314 0.000 2.627 486 Y HA 0.464 5.017 4.550 0.006 0.000 0.347 486 Y C 0.055 176.251 175.900 0.493 0.000 1.099 486 Y CA -0.777 57.507 58.100 0.308 0.000 1.408 486 Y CB -0.250 38.391 38.460 0.300 0.000 1.247 486 Y HN 0.258 nan 8.280 nan 0.000 0.506 487 Y N 3.358 123.795 120.300 0.228 0.000 2.580 487 Y HA -0.049 4.505 4.550 0.006 0.000 0.299 487 Y C 1.375 177.437 175.900 0.269 0.000 0.980 487 Y CA 0.036 58.259 58.100 0.205 0.000 0.956 487 Y CB -0.693 37.853 38.460 0.143 0.000 1.397 487 Y HN 0.369 nan 8.280 nan 0.000 0.560 488 I N 1.977 122.729 120.570 0.304 0.000 2.423 488 I HA -0.240 3.934 4.170 0.006 0.000 0.254 488 I C 1.236 177.378 176.117 0.042 0.000 1.151 488 I CA 2.242 63.661 61.300 0.198 0.000 1.421 488 I CB -0.414 37.725 38.000 0.231 0.000 1.079 488 I HN 0.304 nan 8.210 nan 0.000 0.431 489 D N -0.549 119.865 120.400 0.023 0.000 2.158 489 D HA -0.264 4.380 4.640 0.006 0.000 0.197 489 D C 1.846 178.067 176.300 -0.132 0.000 0.995 489 D CA 1.841 55.781 54.000 -0.100 0.000 0.846 489 D CB -0.417 40.371 40.800 -0.020 0.000 0.941 489 D HN 0.444 nan 8.370 nan 0.000 0.456 490 Y N 0.607 120.906 120.300 -0.001 0.000 2.242 490 Y HA -0.147 4.406 4.550 0.006 0.000 0.291 490 Y C 2.854 178.823 175.900 0.115 0.000 1.137 490 Y CA 1.391 59.502 58.100 0.018 0.000 1.181 490 Y CB -1.066 37.347 38.460 -0.079 0.000 0.989 490 Y HN 0.102 nan 8.280 nan 0.000 0.527 491 T N -1.980 112.753 114.554 0.299 0.000 2.857 491 T HA -0.120 4.234 4.350 0.006 0.000 0.266 491 T C 1.862 176.634 174.700 0.120 0.000 1.048 491 T CA 1.124 63.392 62.100 0.281 0.000 1.139 491 T CB -0.734 68.331 68.868 0.328 0.000 0.874 491 T HN 0.291 nan 8.240 nan 0.000 0.455 492 L N 1.033 122.144 121.223 -0.187 0.000 2.027 492 L HA 0.124 4.468 4.340 0.006 0.000 0.206 492 L C 3.384 180.160 176.870 -0.156 0.000 1.074 492 L CA 1.224 55.794 54.840 -0.451 0.000 0.745 492 L CB -0.817 40.807 42.059 -0.725 0.000 0.898 492 L HN 0.367 nan 8.230 nan 0.000 0.433 493 A N -0.410 122.366 122.820 -0.073 0.000 1.933 493 A HA -0.269 4.055 4.320 0.006 0.000 0.218 493 A C 2.215 179.799 177.584 -0.000 0.000 1.175 493 A CA 1.722 53.767 52.037 0.014 0.000 0.628 493 A CB -0.517 18.505 19.000 0.037 0.000 0.814 493 A HN 0.387 nan 8.150 nan 0.000 0.444 494 Q N -0.035 119.746 119.800 -0.033 0.000 2.096 494 Q HA -0.156 4.187 4.340 0.006 0.000 0.204 494 Q C 1.730 177.535 176.000 -0.325 0.000 0.982 494 Q CA 1.805 57.473 55.803 -0.224 0.000 0.850 494 Q CB -0.335 28.291 28.738 -0.187 0.000 0.901 494 Q HN 0.573 nan 8.270 nan 0.000 0.422 495 I N -0.408 120.133 120.570 -0.047 0.000 2.286 495 I HA -0.278 3.896 4.170 0.006 0.000 0.248 495 I C 2.176 178.345 176.117 0.086 0.000 1.115 495 I CA 0.783 62.154 61.300 0.119 0.000 1.392 495 I CB -1.362 36.746 38.000 0.179 0.000 1.065 495 I HN 0.334 nan 8.210 nan 0.000 0.418 496 C N 0.709 120.027 119.300 0.030 0.000 2.457 496 C HA 0.019 4.483 4.460 0.006 0.000 0.278 496 C C 3.143 178.178 174.990 0.076 0.000 1.309 496 C CA 0.720 59.745 59.018 0.011 0.000 1.735 496 C CB -1.081 26.673 27.740 0.024 0.000 1.992 496 C HN 0.573 nan 8.230 nan 0.000 0.493 497 A N 0.173 123.072 122.820 0.132 0.000 1.933 497 A HA -0.101 4.222 4.320 0.006 0.000 0.218 497 A C 1.786 179.585 177.584 0.358 0.000 1.175 497 A CA 1.427 53.649 52.037 0.309 0.000 0.628 497 A CB -0.725 18.396 19.000 0.202 0.000 0.814 497 A HN 0.467 nan 8.150 nan 0.000 0.444 498 F N 0.437 120.482 119.950 0.159 0.000 2.216 498 F HA -0.171 4.360 4.527 0.006 0.000 0.300 498 F C 2.628 178.423 175.800 -0.009 0.000 1.085 498 F CA 1.351 59.303 58.000 -0.080 0.000 1.326 498 F CB -0.855 38.087 39.000 -0.097 0.000 1.027 498 F HN 0.360 nan 8.300 nan 0.000 0.497 499 Q N -1.406 118.504 119.800 0.182 0.000 2.119 499 Q HA -0.170 4.173 4.340 0.006 0.000 0.201 499 Q C 2.158 178.170 176.000 0.020 0.000 0.972 499 Q CA 1.288 57.113 55.803 0.037 0.000 0.847 499 Q CB -0.363 28.320 28.738 -0.091 0.000 0.903 499 Q HN 0.283 nan 8.270 nan 0.000 0.433 500 F N -0.942 119.032 119.950 0.040 0.000 2.259 500 F HA -0.151 4.380 4.527 0.007 0.000 0.298 500 F C 1.917 177.541 175.800 -0.294 0.000 1.088 500 F CA 0.506 58.459 58.000 -0.078 0.000 1.358 500 F CB -0.549 38.440 39.000 -0.018 0.000 1.040 500 F HN 0.230 nan 8.300 nan 0.000 0.505 501 W N 1.443 122.593 121.300 -0.251 0.000 2.355 501 W HA -0.203 4.461 4.660 0.006 0.000 0.309 501 W C 2.539 178.810 176.519 -0.413 0.000 1.206 501 W CA 2.329 59.337 57.345 -0.562 0.000 1.284 501 W CB -0.481 28.324 29.460 -1.092 0.000 1.145 501 W HN -0.083 nan 8.180 nan 0.000 0.502 502 K N 0.278 120.527 120.400 -0.252 0.000 2.026 502 K HA -0.205 4.119 4.320 0.006 0.000 0.208 502 K C 2.240 178.653 176.600 -0.313 0.000 1.048 502 K CA 1.864 57.915 56.287 -0.394 0.000 0.929 502 K CB -0.299 32.149 32.500 -0.086 0.000 0.713 502 K HN 0.097 nan 8.250 nan 0.000 0.439 503 R N 0.275 120.687 120.500 -0.147 0.000 2.092 503 R HA -0.077 4.267 4.340 0.006 0.000 0.231 503 R C 2.493 178.756 176.300 -0.061 0.000 1.119 503 R CA 1.584 57.651 56.100 -0.056 0.000 0.970 503 R CB -0.216 30.117 30.300 0.054 0.000 0.864 503 R HN 0.350 nan 8.270 nan 0.000 0.440 504 S N 0.503 116.109 115.700 -0.157 0.000 2.447 504 S HA -0.104 4.370 4.470 0.006 0.000 0.233 504 S C 1.763 176.338 174.600 -0.043 0.000 1.006 504 S CA 0.735 58.857 58.200 -0.131 0.000 0.957 504 S CB -0.060 62.907 63.200 -0.389 0.000 0.773 504 S HN 0.279 nan 8.310 nan 0.000 0.507 505 R N 0.710 121.062 120.500 -0.246 0.000 2.246 505 R HA 0.231 4.575 4.340 0.006 0.000 0.199 505 R C 2.009 178.238 176.300 -0.117 0.000 0.984 505 R CA 0.938 56.900 56.100 -0.231 0.000 1.015 505 R CB 0.011 30.000 30.300 -0.518 0.000 0.930 505 R HN 0.613 nan 8.270 nan 0.000 0.475 506 E N 0.001 120.147 120.200 -0.090 0.000 2.127 506 E HA 0.045 4.399 4.350 0.006 0.000 0.191 506 E C 0.267 176.883 176.600 0.026 0.000 0.964 506 E CA 0.331 56.711 56.400 -0.035 0.000 0.832 506 E CB 0.375 30.051 29.700 -0.040 0.000 0.790 506 E HN 0.009 nan 8.360 nan 0.000 0.465 507 N N -0.400 118.337 118.700 0.062 0.000 2.732 507 N HA -0.005 4.738 4.740 0.006 0.000 0.247 507 N C -0.681 174.944 175.510 0.192 0.000 1.305 507 N CA -0.107 53.016 53.050 0.121 0.000 0.762 507 N CB 0.269 38.817 38.487 0.102 0.000 1.361 507 N HN 0.012 nan 8.380 nan 0.000 0.545 508 Y N 2.998 123.375 120.300 0.129 0.000 2.053 508 Y HA -0.272 4.281 4.550 0.006 0.000 0.277 508 Y C 2.390 178.478 175.900 0.314 0.000 1.159 508 Y CA 2.476 60.711 58.100 0.226 0.000 1.125 508 Y CB 0.233 38.798 38.460 0.175 0.000 0.969 508 Y HN 0.510 nan 8.280 nan 0.000 0.492 509 K N 0.235 120.890 120.400 0.425 0.000 2.044 509 K HA -0.326 3.997 4.320 0.006 0.000 0.210 509 K C 2.233 179.005 176.600 0.287 0.000 1.049 509 K CA 2.174 58.678 56.287 0.362 0.000 0.927 509 K CB -0.377 32.283 32.500 0.267 0.000 0.713 509 K HN 0.565 nan 8.250 nan 0.000 0.443 510 E N -0.364 119.970 120.200 0.222 0.000 2.047 510 E HA -0.183 4.171 4.350 0.006 0.000 0.191 510 E C 1.822 178.550 176.600 0.214 0.000 0.987 510 E CA 1.025 57.535 56.400 0.183 0.000 0.799 510 E CB -0.160 29.626 29.700 0.144 0.000 0.752 510 E HN 0.436 nan 8.360 nan 0.000 0.449 511 A N 1.792 124.764 122.820 0.253 0.000 1.902 511 A HA -0.193 4.130 4.320 0.006 0.000 0.217 511 A C 2.057 179.862 177.584 0.368 0.000 1.181 511 A CA 1.249 53.518 52.037 0.387 0.000 0.623 511 A CB -1.306 17.916 19.000 0.370 0.000 0.818 511 A HN 0.750 nan 8.150 nan 0.000 0.443 512 W N 1.272 122.572 121.300 -0.001 0.000 2.358 512 W HA -0.186 4.478 4.660 0.006 0.000 0.303 512 W C 2.059 178.526 176.519 -0.086 0.000 1.208 512 W CA 1.702 58.853 57.345 -0.323 0.000 1.274 512 W CB -0.256 29.028 29.460 -0.293 0.000 1.138 512 W HN 0.548 nan 8.180 nan 0.000 0.515 513 N N 1.013 119.685 118.700 -0.047 0.000 2.166 513 N HA -0.200 4.544 4.740 0.006 0.000 0.186 513 N C 1.083 176.531 175.510 -0.104 0.000 1.019 513 N CA 1.941 54.931 53.050 -0.100 0.000 0.856 513 N CB -0.646 37.876 38.487 0.058 0.000 0.993 513 N HN 0.078 nan 8.380 nan 0.000 0.426 514 D N -0.378 120.046 120.400 0.040 0.000 2.144 514 D HA -0.150 4.494 4.640 0.006 0.000 0.200 514 D C 1.620 177.990 176.300 0.116 0.000 0.978 514 D CA 0.682 54.769 54.000 0.146 0.000 0.833 514 D CB -0.438 40.566 40.800 0.340 0.000 0.961 514 D HN 0.420 nan 8.370 nan 0.000 0.470 515 Y N 1.114 121.265 120.300 -0.248 0.000 2.242 515 Y HA -0.139 4.415 4.550 0.006 0.000 0.291 515 Y C 2.082 177.682 175.900 -0.500 0.000 1.137 515 Y CA 0.849 58.620 58.100 -0.548 0.000 1.181 515 Y CB -0.251 37.468 38.460 -1.234 0.000 0.989 515 Y HN -0.096 nan 8.280 nan 0.000 0.527 516 L N -0.170 120.644 121.223 -0.682 0.000 2.056 516 L HA -0.143 4.200 4.340 0.006 0.000 0.207 516 L C 2.170 178.846 176.870 -0.323 0.000 1.078 516 L CA 2.529 57.031 54.840 -0.564 0.000 0.749 516 L CB -1.119 40.605 42.059 -0.558 0.000 0.901 516 L HN 0.249 nan 8.230 nan 0.000 0.433 517 T N -0.207 114.218 114.554 -0.214 0.000 2.777 517 T HA -0.159 4.195 4.350 0.006 0.000 0.266 517 T C 1.790 176.438 174.700 -0.087 0.000 1.040 517 T CA 1.509 63.544 62.100 -0.109 0.000 1.141 517 T CB -0.390 68.449 68.868 -0.048 0.000 0.868 517 T HN 0.324 nan 8.240 nan 0.000 0.444 518 L N 1.104 122.274 121.223 -0.088 0.000 2.012 518 L HA -0.070 4.274 4.340 0.006 0.000 0.210 518 L C 2.444 179.295 176.870 -0.032 0.000 1.073 518 L CA 1.630 56.459 54.840 -0.018 0.000 0.748 518 L CB -1.049 41.034 42.059 0.040 0.000 0.891 518 L HN 0.279 nan 8.230 nan 0.000 0.431 519 C N -0.157 119.012 119.300 -0.219 0.000 2.413 519 C HA -0.139 4.324 4.460 0.006 0.000 0.277 519 C C 2.711 177.571 174.990 -0.217 0.000 1.265 519 C CA 1.034 59.859 59.018 -0.321 0.000 1.752 519 C CB -1.258 26.150 27.740 -0.553 0.000 1.998 519 C HN 0.507 nan 8.230 nan 0.000 0.489 520 R N 0.387 120.800 120.500 -0.145 0.000 2.316 520 R HA -0.053 4.291 4.340 0.006 0.000 0.202 520 R C 2.003 178.410 176.300 0.178 0.000 1.029 520 R CA 0.574 56.670 56.100 -0.006 0.000 1.018 520 R CB -0.115 30.147 30.300 -0.063 0.000 0.888 520 R HN 0.582 nan 8.270 nan 0.000 0.471 521 Q N -0.235 119.627 119.800 0.103 0.000 2.389 521 Q HA 0.094 4.437 4.340 0.006 0.000 0.204 521 Q C 1.337 177.334 176.000 -0.005 0.000 0.944 521 Q CA 0.832 56.705 55.803 0.116 0.000 0.908 521 Q CB 0.060 28.814 28.738 0.027 0.000 1.002 521 Q HN 0.402 nan 8.270 nan 0.000 0.493 522 G N 0.714 109.517 108.800 0.005 0.000 2.634 522 G HA2 -0.340 3.624 3.960 0.006 0.000 0.309 522 G HA3 -0.340 3.624 3.960 0.006 0.000 0.309 522 G C 0.661 175.446 174.900 -0.193 0.000 1.265 522 G CA 0.288 45.310 45.100 -0.129 0.000 0.998 522 G HN 0.519 nan 8.290 nan 0.000 0.551 523 G N -0.500 108.094 108.800 -0.343 0.000 3.605 523 G HA2 0.472 4.436 3.960 0.006 0.000 0.277 523 G HA3 0.472 4.436 3.960 0.006 0.000 0.277 523 G C 1.463 175.985 174.900 -0.630 0.000 1.093 523 G CA 1.363 46.295 45.100 -0.281 0.000 0.821 523 G HN 1.725 nan 8.290 nan 0.000 0.532 524 S N -0.430 114.662 115.700 -1.014 0.000 2.555 524 S HA 0.196 4.670 4.470 0.006 0.000 0.230 524 S C 0.781 174.924 174.600 -0.763 0.000 0.978 524 S CA 0.265 57.509 58.200 -1.594 0.000 0.934 524 S CB 0.174 62.737 63.200 -1.062 0.000 0.766 524 S HN 0.312 nan 8.310 nan 0.000 0.533 525 K N 1.318 121.474 120.400 -0.406 0.000 2.508 525 K HA 0.509 4.833 4.320 0.006 0.000 0.260 525 K C -3.168 173.382 176.600 -0.082 0.000 0.949 525 K CA -2.454 53.722 56.287 -0.185 0.000 0.834 525 K CB 2.091 34.522 32.500 -0.115 0.000 1.365 525 K HN -0.026 nan 8.250 nan 0.000 0.437 526 P HA -0.002 nan 4.420 nan 0.000 0.274 526 P C 0.457 177.831 177.300 0.123 0.000 1.237 526 P CA -0.391 62.749 63.100 0.067 0.000 0.793 526 P CB 0.505 32.245 31.700 0.067 0.000 0.977 527 F N 2.772 122.762 119.950 0.067 0.000 2.048 527 F HA -0.334 4.197 4.527 0.006 0.000 0.296 527 F C 2.268 178.115 175.800 0.079 0.000 1.109 527 F CA 3.418 61.475 58.000 0.096 0.000 1.214 527 F CB -1.600 37.514 39.000 0.189 0.000 0.963 527 F HN 0.424 nan 8.300 nan 0.000 0.491 528 T N -2.499 111.969 114.554 -0.142 0.000 2.881 528 T HA -0.183 4.170 4.350 0.006 0.000 0.270 528 T C 1.718 176.308 174.700 -0.184 0.000 1.068 528 T CA 1.399 63.339 62.100 -0.267 0.000 1.131 528 T CB -0.474 68.377 68.868 -0.028 0.000 0.871 528 T HN 0.438 nan 8.240 nan 0.000 0.479 529 E N 1.194 121.336 120.200 -0.096 0.000 2.112 529 E HA 0.115 4.469 4.350 0.006 0.000 0.190 529 E C 2.028 178.576 176.600 -0.086 0.000 0.979 529 E CA 0.669 57.027 56.400 -0.070 0.000 0.814 529 E CB -0.664 29.014 29.700 -0.036 0.000 0.762 529 E HN 0.593 nan 8.360 nan 0.000 0.460 530 L N -0.349 120.817 121.223 -0.095 0.000 2.093 530 L HA -0.127 4.216 4.340 0.006 0.000 0.208 530 L C 2.340 179.141 176.870 -0.115 0.000 1.085 530 L CA 0.728 55.528 54.840 -0.068 0.000 0.755 530 L CB -0.388 41.665 42.059 -0.011 0.000 0.904 530 L HN 0.083 nan 8.230 nan 0.000 0.435 531 V N -0.131 119.636 119.914 -0.243 0.000 2.295 531 V HA -0.275 3.849 4.120 0.006 0.000 0.246 531 V C 2.638 178.634 176.094 -0.164 0.000 1.049 531 V CA 1.730 63.870 62.300 -0.267 0.000 1.024 531 V CB -0.575 30.981 31.823 -0.445 0.000 0.648 531 V HN 0.412 nan 8.190 nan 0.000 0.447 532 R N -0.456 119.964 120.500 -0.134 0.000 2.073 532 R HA -0.120 4.224 4.340 0.006 0.000 0.234 532 R C 2.248 178.517 176.300 -0.052 0.000 1.134 532 R CA 1.460 57.511 56.100 -0.082 0.000 0.952 532 R CB -0.604 29.659 30.300 -0.063 0.000 0.850 532 R HN 0.398 nan 8.270 nan 0.000 0.433 533 V N 1.000 120.889 119.914 -0.042 0.000 2.392 533 V HA -0.226 3.898 4.120 0.006 0.000 0.249 533 V C 2.201 178.300 176.094 0.007 0.000 1.059 533 V CA 1.950 64.242 62.300 -0.014 0.000 1.051 533 V CB -0.547 31.272 31.823 -0.008 0.000 0.658 533 V HN 0.410 nan 8.190 nan 0.000 0.455 534 A N -0.944 121.878 122.820 0.002 0.000 2.208 534 A HA 0.002 4.326 4.320 0.006 0.000 0.209 534 A C 0.994 178.569 177.584 -0.015 0.000 1.161 534 A CA 0.731 52.800 52.037 0.054 0.000 0.782 534 A CB -0.731 18.310 19.000 0.069 0.000 0.816 534 A HN 0.731 nan 8.150 nan 0.000 0.477 535 N N -1.558 117.116 118.700 -0.045 0.000 2.754 535 N HA -0.133 4.610 4.740 0.006 0.000 0.248 535 N C -0.679 174.761 175.510 -0.117 0.000 1.093 535 N CA 0.403 53.420 53.050 -0.054 0.000 0.699 535 N CB -1.310 37.172 38.487 -0.008 0.000 1.016 535 N HN 0.508 nan 8.380 nan 0.000 0.552 536 L N 0.219 121.342 121.223 -0.166 0.000 2.331 536 L HA 0.635 4.979 4.340 0.006 0.000 0.268 536 L C 0.536 177.324 176.870 -0.137 0.000 1.015 536 L CA -1.020 53.695 54.840 -0.208 0.000 0.807 536 L CB 1.249 43.129 42.059 -0.298 0.000 1.293 536 L HN 0.015 nan 8.230 nan 0.000 0.451 537 I N 0.463 120.967 120.570 -0.109 0.000 2.359 537 I HA 0.145 4.319 4.170 0.006 0.000 0.294 537 I C 0.438 176.516 176.117 -0.064 0.000 0.987 537 I CA -0.214 61.047 61.300 -0.065 0.000 1.225 537 I CB 1.841 39.821 38.000 -0.033 0.000 1.366 537 I HN 0.544 nan 8.210 nan 0.000 0.466 538 S N 8.151 123.820 115.700 -0.052 0.000 2.552 538 S HA 0.122 4.596 4.470 0.006 0.000 0.289 538 S C -1.063 173.538 174.600 0.001 0.000 1.304 538 S CA -0.988 57.190 58.200 -0.037 0.000 1.063 538 S CB 0.677 63.906 63.200 0.049 0.000 0.848 538 S HN 0.489 nan 8.310 nan 0.000 0.499 539 P HA -0.058 nan 4.420 nan 0.000 0.225 539 P C 0.712 177.971 177.300 -0.069 0.000 1.148 539 P CA 1.027 64.061 63.100 -0.110 0.000 0.779 539 P CB -0.070 31.428 31.700 -0.337 0.000 0.780 540 F N -0.083 119.932 119.950 0.109 0.000 2.743 540 F HA 0.159 4.689 4.527 0.006 0.000 0.297 540 F C 1.346 177.218 175.800 0.119 0.000 1.131 540 F CA -0.123 57.954 58.000 0.128 0.000 1.426 540 F CB -0.851 38.200 39.000 0.084 0.000 1.116 540 F HN -0.106 nan 8.300 nan 0.000 0.583 541 E N 1.256 121.598 120.200 0.236 0.000 2.384 541 E HA -0.006 4.348 4.350 0.006 0.000 0.266 541 E C -0.501 176.180 176.600 0.136 0.000 1.012 541 E CA -0.147 56.346 56.400 0.154 0.000 0.901 541 E CB 0.144 29.900 29.700 0.093 0.000 0.967 541 E HN -0.016 nan 8.360 nan 0.000 0.435 542 D N 3.014 123.482 120.400 0.113 0.000 2.493 542 D HA 0.203 4.847 4.640 0.006 0.000 0.240 542 D C 1.137 177.475 176.300 0.064 0.000 1.142 542 D CA 1.529 55.586 54.000 0.096 0.000 0.872 542 D CB 0.770 41.617 40.800 0.078 0.000 1.173 542 D HN 0.695 nan 8.370 nan 0.000 0.467 543 G N 1.691 110.522 108.800 0.053 0.000 2.234 543 G HA2 -0.405 3.559 3.960 0.006 0.000 0.260 543 G HA3 -0.405 3.559 3.960 0.006 0.000 0.260 543 G C 1.506 176.396 174.900 -0.017 0.000 0.987 543 G CA 0.477 45.576 45.100 -0.002 0.000 0.625 543 G HN 0.653 nan 8.290 nan 0.000 0.532 544 C N -0.053 119.263 119.300 0.028 0.000 2.432 544 C HA 0.145 4.609 4.460 0.006 0.000 0.277 544 C C 2.922 177.928 174.990 0.026 0.000 1.249 544 C CA 2.140 61.176 59.018 0.030 0.000 1.725 544 C CB -1.166 26.609 27.740 0.059 0.000 2.028 544 C HN 0.562 nan 8.230 nan 0.000 0.477 545 V N 1.051 120.993 119.914 0.047 0.000 2.261 545 V HA -0.287 3.836 4.120 0.006 0.000 0.246 545 V C 2.579 178.630 176.094 -0.071 0.000 1.047 545 V CA 2.519 64.843 62.300 0.040 0.000 1.015 545 V CB -1.109 30.741 31.823 0.046 0.000 0.642 545 V HN 0.727 nan 8.190 nan 0.000 0.446 546 Q N 0.583 120.233 119.800 -0.250 0.000 2.061 546 Q HA -0.254 4.090 4.340 0.006 0.000 0.204 546 Q C 2.412 178.276 176.000 -0.225 0.000 0.984 546 Q CA 2.696 58.208 55.803 -0.485 0.000 0.846 546 Q CB -0.278 27.933 28.738 -0.878 0.000 0.902 546 Q HN 0.750 nan 8.270 nan 0.000 0.421 547 S N -0.873 114.742 115.700 -0.142 0.000 2.402 547 S HA -0.085 4.388 4.470 0.006 0.000 0.229 547 S C 1.948 176.512 174.600 -0.059 0.000 1.021 547 S CA 1.155 59.306 58.200 -0.082 0.000 0.974 547 S CB -0.446 62.724 63.200 -0.051 0.000 0.800 547 S HN 0.279 nan 8.310 nan 0.000 0.484 548 V N 2.603 122.492 119.914 -0.040 0.000 2.270 548 V HA -0.116 4.008 4.120 0.006 0.000 0.245 548 V C 2.862 178.888 176.094 -0.114 0.000 1.043 548 V CA 1.623 63.908 62.300 -0.025 0.000 1.014 548 V CB -0.892 30.973 31.823 0.068 0.000 0.645 548 V HN 0.653 nan 8.190 nan 0.000 0.447 549 V N -0.273 119.576 119.914 -0.109 0.000 2.626 549 V HA 0.003 4.126 4.120 0.006 0.000 0.252 549 V C 2.374 178.378 176.094 -0.150 0.000 1.067 549 V CA 1.949 64.139 62.300 -0.184 0.000 1.081 549 V CB -1.627 30.148 31.823 -0.081 0.000 0.686 549 V HN 0.417 nan 8.190 nan 0.000 0.468 550 G N 0.934 109.674 108.800 -0.101 0.000 2.442 550 G HA2 -0.099 3.865 3.960 0.006 0.000 0.219 550 G HA3 -0.099 3.865 3.960 0.006 0.000 0.219 550 G C 1.513 176.384 174.900 -0.048 0.000 1.141 550 G CA 0.885 45.945 45.100 -0.066 0.000 0.763 550 G HN 0.740 nan 8.290 nan 0.000 0.554 551 G N 0.730 109.498 108.800 -0.053 0.000 2.403 551 G HA2 -0.067 3.897 3.960 0.006 0.000 0.216 551 G HA3 -0.067 3.897 3.960 0.006 0.000 0.216 551 G C 1.631 176.534 174.900 0.004 0.000 1.154 551 G CA 0.636 45.739 45.100 0.005 0.000 0.784 551 G HN 0.300 nan 8.290 nan 0.000 0.538 552 I N 1.283 121.738 120.570 -0.191 0.000 2.252 552 I HA -0.116 4.058 4.170 0.006 0.000 0.245 552 I C 2.487 178.527 176.117 -0.129 0.000 1.102 552 I CA 1.279 62.361 61.300 -0.363 0.000 1.385 552 I CB -1.039 36.470 38.000 -0.818 0.000 1.064 552 I HN 0.384 nan 8.210 nan 0.000 0.414 553 E N 1.017 121.156 120.200 -0.101 0.000 2.153 553 E HA -0.170 4.183 4.350 0.006 0.000 0.194 553 E C 2.306 178.932 176.600 0.044 0.000 0.988 553 E CA 1.270 57.655 56.400 -0.026 0.000 0.811 553 E CB -0.193 29.489 29.700 -0.030 0.000 0.746 553 E HN 0.463 nan 8.360 nan 0.000 0.466 554 G N 0.557 109.394 108.800 0.062 0.000 2.421 554 G HA2 -0.307 3.657 3.960 0.006 0.000 0.216 554 G HA3 -0.307 3.657 3.960 0.006 0.000 0.216 554 G C 1.213 176.204 174.900 0.152 0.000 1.171 554 G CA 0.694 45.848 45.100 0.091 0.000 0.775 554 G HN 0.509 nan 8.290 nan 0.000 0.543 555 W N 1.207 122.546 121.300 0.065 0.000 2.358 555 W HA 0.010 4.673 4.660 0.006 0.000 0.303 555 W C 2.360 178.963 176.519 0.140 0.000 1.208 555 W CA 1.225 58.657 57.345 0.145 0.000 1.274 555 W CB -0.217 29.404 29.460 0.269 0.000 1.138 555 W HN 0.121 nan 8.180 nan 0.000 0.515 556 L N 0.771 122.185 121.223 0.319 0.000 2.046 556 L HA -0.259 4.084 4.340 0.006 0.000 0.208 556 L C 1.866 178.800 176.870 0.106 0.000 1.077 556 L CA 1.357 56.327 54.840 0.218 0.000 0.747 556 L CB -1.004 41.151 42.059 0.161 0.000 0.896 556 L HN -0.011 nan 8.230 nan 0.000 0.432 557 N N -0.496 118.237 118.700 0.055 0.000 2.571 557 N HA -0.086 4.658 4.740 0.006 0.000 0.189 557 N C 1.719 177.203 175.510 -0.044 0.000 1.154 557 N CA 1.087 54.149 53.050 0.020 0.000 0.907 557 N CB 0.027 38.527 38.487 0.021 0.000 0.977 557 N HN 0.352 nan 8.380 nan 0.000 0.449 558 S N -1.486 114.141 115.700 -0.121 0.000 2.540 558 S HA 0.162 4.635 4.470 0.006 0.000 0.218 558 S C 0.520 174.976 174.600 -0.239 0.000 0.977 558 S CA -0.438 57.661 58.200 -0.168 0.000 0.918 558 S CB 0.196 63.284 63.200 -0.187 0.000 0.806 558 S HN -0.156 nan 8.310 nan 0.000 0.496 559 V N 3.013 122.765 119.914 -0.271 0.000 2.439 559 V HA 0.340 4.463 4.120 0.006 0.000 0.282 559 V C -0.044 175.917 176.094 -0.222 0.000 1.039 559 V CA -0.777 61.353 62.300 -0.282 0.000 0.913 559 V CB 1.440 33.085 31.823 -0.297 0.000 0.983 559 V HN 0.325 nan 8.190 nan 0.000 0.460 560 D N 4.079 124.357 120.400 -0.204 0.000 2.551 560 D HA -0.003 4.641 4.640 0.006 0.000 0.223 560 D C 1.141 177.295 176.300 -0.244 0.000 1.144 560 D CA -0.208 53.685 54.000 -0.178 0.000 1.025 560 D CB 0.480 41.201 40.800 -0.131 0.000 1.085 560 D HN 0.734 nan 8.370 nan 0.000 0.506 561 D N 1.780 121.972 120.400 -0.346 0.000 2.219 561 D HA -0.208 4.436 4.640 0.006 0.000 0.205 561 D C 1.190 177.377 176.300 -0.188 0.000 0.970 561 D CA 0.473 54.201 54.000 -0.453 0.000 0.851 561 D CB 0.156 40.465 40.800 -0.818 0.000 0.943 561 D HN 0.345 nan 8.370 nan 0.000 0.488 562 Q N 0.794 120.515 119.800 -0.132 0.000 2.170 562 Q HA -0.093 4.250 4.340 0.006 0.000 0.203 562 Q C 1.991 177.952 176.000 -0.065 0.000 0.976 562 Q CA 1.487 57.251 55.803 -0.066 0.000 0.858 562 Q CB -0.288 28.417 28.738 -0.055 0.000 0.907 562 Q HN 0.509 nan 8.270 nan 0.000 0.433 563 S N 0.178 115.818 115.700 -0.100 0.000 2.660 563 S HA 0.301 4.775 4.470 0.006 0.000 0.227 563 S C 0.730 175.240 174.600 -0.151 0.000 0.948 563 S CA -0.053 58.086 58.200 -0.102 0.000 0.948 563 S CB -0.968 62.174 63.200 -0.096 0.000 0.779 563 S HN 0.336 nan 8.310 nan 0.000 0.487 564 L N 0.000 121.112 121.223 -0.185 0.000 2.949 564 L HA 0.000 4.344 4.340 0.006 0.000 0.249 564 L CA 0.000 54.617 54.840 -0.372 0.000 0.813 564 L CB 0.000 41.808 42.059 -0.418 0.000 0.961 564 L HN 0.000 nan 8.230 nan 0.000 0.502