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 2ceq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYSFPNSFRF GWSQAGFQSE MGTPGSEDPN TDWYKWVHDP ENMAAGLVSG DATA SEQUENCE DLPENGPGYW GNYKTFHDNA QKMGLKIARL NVEWSRIFPN PLPRPQNFDE DATA SEQUENCE SKQDVTEVEI NENELKRLDE YANKDALNHY REIFKDLKSR GLYFILNMYH DATA SEQUENCE WPLPLWLHDP IRVRRGDFTG PSGWLSTRTV YEFARFSAYI AWKFDDLVDE DATA SEQUENCE YSTMNEPNVV GGLGYVGVKS GFPPGYLSFE LSRRAMYNII QAHARAYDGI DATA SEQUENCE KSVSKKPVGI IYANSSFQPL TDKDMEAVEM AENDNRWWFF DAIIRGEITR DATA SEQUENCE GNEKIVRDDL KGRLDWIGVN YYTRTVVKRT EKGYVSLGGY GHGCERNSVS DATA SEQUENCE LAGLPTSDFG WEFFPEGLYD VLTKYWNRYH LYMYVTENGI ADDADYQRPY DATA SEQUENCE YLVSHVYQVH RAINSGADVR GYLHWSLADN YEWASGFSMR FGLLKVDYNT DATA SEQUENCE KRLYWRPSAL VYREIATNGA ITDEIEHLNS VPPVKPLRH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.957 176.300 -0.571 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.319 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 Y N 1.432 121.641 120.300 -0.151 0.000 2.349 2 Y HA 0.510 5.060 4.550 -0.000 0.000 0.324 2 Y C -0.249 175.499 175.900 -0.252 0.000 1.005 2 Y CA -0.473 57.357 58.100 -0.451 0.000 1.240 2 Y CB 2.192 40.243 38.460 -0.680 0.000 1.117 2 Y HN 0.576 nan 8.280 nan 0.000 0.463 3 S N 3.513 119.248 115.700 0.058 0.000 2.554 3 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 3 S C -0.610 174.082 174.600 0.153 0.000 1.242 3 S CA -0.543 57.768 58.200 0.186 0.000 1.051 3 S CB 0.591 63.870 63.200 0.132 0.000 0.986 3 S HN 0.385 nan 8.310 nan 0.000 0.502 4 F N 1.963 122.004 119.950 0.151 0.000 2.440 4 F HA 0.443 4.970 4.527 -0.000 0.000 0.328 4 F C -1.811 173.993 175.800 0.007 0.000 1.070 4 F CA -2.178 55.809 58.000 -0.022 0.000 1.011 4 F CB 0.280 39.126 39.000 -0.256 0.000 1.226 4 F HN 0.326 nan 8.300 nan 0.000 0.491 5 P HA -0.069 nan 4.420 nan 0.000 0.267 5 P C 0.452 177.852 177.300 0.167 0.000 1.195 5 P CA 0.136 63.299 63.100 0.104 0.000 0.773 5 P CB 0.438 32.191 31.700 0.089 0.000 0.837 6 N N 0.565 119.329 118.700 0.107 0.000 2.272 6 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 6 N C 0.872 176.438 175.510 0.093 0.000 1.014 6 N CA 1.863 54.973 53.050 0.100 0.000 0.870 6 N CB -0.719 37.803 38.487 0.060 0.000 0.975 6 N HN 0.423 nan 8.380 nan 0.000 0.433 7 S N -1.298 114.446 115.700 0.072 0.000 2.575 7 S HA 0.147 4.617 4.470 -0.000 0.000 0.215 7 S C 0.351 174.947 174.600 -0.007 0.000 0.966 7 S CA -0.872 57.332 58.200 0.007 0.000 0.911 7 S CB -0.575 62.599 63.200 -0.044 0.000 0.780 7 S HN 0.261 nan 8.310 nan 0.000 0.514 8 F N 3.500 123.406 119.950 -0.073 0.000 2.471 8 F HA 0.476 5.003 4.527 -0.000 0.000 0.353 8 F C 0.527 176.219 175.800 -0.181 0.000 1.113 8 F CA -0.624 57.294 58.000 -0.136 0.000 1.262 8 F CB 0.635 39.595 39.000 -0.067 0.000 1.146 8 F HN -0.035 nan 8.300 nan 0.000 0.578 9 R N 5.410 125.535 120.500 -0.625 0.000 2.534 9 R HA 0.418 4.758 4.340 -0.000 0.000 0.301 9 R C -1.722 174.334 176.300 -0.406 0.000 0.961 9 R CA -0.808 55.094 56.100 -0.331 0.000 0.871 9 R CB 1.597 31.735 30.300 -0.270 0.000 1.170 9 R HN 0.465 nan 8.270 nan 0.000 0.446 10 F N 0.709 120.709 119.950 0.083 0.000 2.421 10 F HA 0.677 5.204 4.527 -0.000 0.000 0.337 10 F C 1.062 176.967 175.800 0.175 0.000 1.105 10 F CA 0.101 58.223 58.000 0.204 0.000 1.049 10 F CB 2.079 41.149 39.000 0.117 0.000 1.139 10 F HN 0.694 nan 8.300 nan 0.000 0.479 11 G N 1.708 110.816 108.800 0.514 0.000 2.694 11 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 11 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 11 G C -2.237 173.061 174.900 0.664 0.000 1.205 11 G CA -0.551 44.840 45.100 0.485 0.000 0.891 11 G HN 0.752 nan 8.290 nan 0.000 0.515 12 W N -0.449 120.971 121.300 0.199 0.000 3.074 12 W HA 0.825 5.485 4.660 -0.000 0.000 0.332 12 W C -1.079 175.498 176.519 0.097 0.000 1.253 12 W CA -0.887 56.555 57.345 0.162 0.000 1.180 12 W CB 1.279 30.824 29.460 0.141 0.000 1.445 12 W HN 0.594 nan 8.180 nan 0.000 0.573 13 S N 1.481 117.228 115.700 0.079 0.000 2.566 13 S HA 0.645 5.115 4.470 -0.000 0.000 0.298 13 S C -1.398 173.156 174.600 -0.076 0.000 1.083 13 S CA -0.752 57.446 58.200 -0.005 0.000 0.978 13 S CB 1.864 65.264 63.200 0.333 0.000 1.073 13 S HN 0.553 nan 8.310 nan 0.000 0.491 14 Q N 0.361 120.135 119.800 -0.043 0.000 2.472 14 Q HA 0.688 5.028 4.340 -0.000 0.000 0.281 14 Q C -2.067 173.983 176.000 0.084 0.000 0.997 14 Q CA -0.737 54.967 55.803 -0.165 0.000 0.828 14 Q CB 1.801 30.499 28.738 -0.066 0.000 1.443 14 Q HN 0.799 nan 8.270 nan 0.000 0.390 15 A N 0.948 123.798 122.820 0.050 0.000 2.355 15 A HA 0.722 5.042 4.320 -0.000 0.000 0.324 15 A C 0.658 178.265 177.584 0.038 0.000 1.117 15 A CA 0.106 52.089 52.037 -0.090 0.000 0.785 15 A CB 1.220 19.862 19.000 -0.597 0.000 1.254 15 A HN 0.927 nan 8.150 nan 0.000 0.453 16 G N 0.335 109.237 108.800 0.170 0.000 2.480 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 16 G C 1.268 176.299 174.900 0.217 0.000 1.200 16 G CA 1.458 46.734 45.100 0.293 0.000 0.782 16 G HN 0.782 nan 8.290 nan 0.000 0.554 17 F N 1.538 121.515 119.950 0.045 0.000 2.192 17 F HA -0.108 4.418 4.527 -0.000 0.000 0.301 17 F C 2.874 178.566 175.800 -0.179 0.000 1.079 17 F CA 2.013 59.988 58.000 -0.042 0.000 1.303 17 F CB -0.055 38.922 39.000 -0.039 0.000 1.024 17 F HN 0.230 nan 8.300 nan 0.000 0.494 18 Q N -1.428 118.231 119.800 -0.234 0.000 2.269 18 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 18 Q C 1.886 177.840 176.000 -0.076 0.000 0.946 18 Q CA 1.427 57.050 55.803 -0.300 0.000 0.877 18 Q CB 0.116 28.684 28.738 -0.283 0.000 0.963 18 Q HN 0.298 nan 8.270 nan 0.000 0.472 19 S N -0.308 115.391 115.700 -0.003 0.000 2.554 19 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 19 S C 1.253 175.955 174.600 0.169 0.000 1.050 19 S CA -0.232 58.030 58.200 0.103 0.000 0.927 19 S CB 0.449 63.661 63.200 0.019 0.000 0.859 19 S HN 0.237 nan 8.310 nan 0.000 0.494 20 E N 1.413 121.716 120.200 0.172 0.000 2.047 20 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 20 E C 0.351 177.054 176.600 0.172 0.000 0.987 20 E CA 0.785 57.347 56.400 0.270 0.000 0.799 20 E CB -0.042 29.813 29.700 0.258 0.000 0.752 20 E HN 0.440 nan 8.360 nan 0.000 0.449 21 M N -0.891 118.734 119.600 0.041 0.000 2.228 21 M HA 0.218 4.697 4.480 -0.000 0.000 0.326 21 M C 0.923 177.275 176.300 0.086 0.000 1.122 21 M CA 0.862 56.168 55.300 0.010 0.000 1.161 21 M CB 1.289 33.851 32.600 -0.064 0.000 1.437 21 M HN 0.331 nan 8.290 nan 0.000 0.465 22 G N 0.015 108.865 108.800 0.082 0.000 3.211 22 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.202 22 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.202 22 G C 0.047 175.002 174.900 0.093 0.000 1.035 22 G CA -0.031 45.130 45.100 0.101 0.000 0.846 22 G HN 0.766 nan 8.290 nan 0.000 0.464 23 T N 0.564 115.183 114.554 0.108 0.000 2.934 23 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 23 T C -2.924 171.826 174.700 0.083 0.000 1.005 23 T CA -1.756 60.402 62.100 0.097 0.000 1.041 23 T CB 2.072 71.012 68.868 0.120 0.000 1.042 23 T HN 0.034 nan 8.240 nan 0.000 0.505 24 P HA 0.253 nan 4.420 nan 0.000 0.261 24 P C 1.104 178.441 177.300 0.063 0.000 1.183 24 P CA 1.229 64.361 63.100 0.052 0.000 0.761 24 P CB -0.023 31.702 31.700 0.042 0.000 0.785 25 G N 2.563 111.384 108.800 0.036 0.000 2.157 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 25 G C 0.925 175.813 174.900 -0.020 0.000 0.979 25 G CA 0.458 45.573 45.100 0.026 0.000 0.650 25 G HN 0.622 nan 8.290 nan 0.000 0.529 26 S N -0.781 114.883 115.700 -0.060 0.000 2.535 26 S HA 0.349 4.819 4.470 -0.000 0.000 0.214 26 S C 0.621 174.983 174.600 -0.398 0.000 0.980 26 S CA 0.765 58.773 58.200 -0.321 0.000 0.907 26 S CB 0.519 63.676 63.200 -0.071 0.000 0.790 26 S HN 0.626 nan 8.310 nan 0.000 0.510 27 E N 1.855 121.934 120.200 -0.203 0.000 2.414 27 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 27 E C -1.130 175.324 176.600 -0.243 0.000 1.000 27 E CA 0.056 56.364 56.400 -0.153 0.000 0.914 27 E CB 0.387 30.053 29.700 -0.055 0.000 0.948 27 E HN 0.235 nan 8.360 nan 0.000 0.444 28 D N 5.713 125.978 120.400 -0.226 0.000 2.408 28 D HA 0.203 4.843 4.640 -0.000 0.000 0.261 28 D C -2.142 173.895 176.300 -0.438 0.000 1.190 28 D CA -2.196 51.658 54.000 -0.242 0.000 0.910 28 D CB 1.272 41.994 40.800 -0.130 0.000 1.097 28 D HN 0.188 nan 8.370 nan 0.000 0.522 29 P HA 0.125 nan 4.420 nan 0.000 0.253 29 P C -0.052 176.872 177.300 -0.626 0.000 1.260 29 P CA 0.107 62.382 63.100 -1.374 0.000 0.800 29 P CB 0.271 31.450 31.700 -0.868 0.000 1.162 30 N N 0.131 118.672 118.700 -0.266 0.000 2.321 30 N HA 0.070 4.810 4.740 -0.000 0.000 0.242 30 N C 0.268 175.783 175.510 0.009 0.000 1.141 30 N CA 0.283 53.290 53.050 -0.072 0.000 0.864 30 N CB 0.470 38.949 38.487 -0.013 0.000 1.100 30 N HN 0.228 nan 8.380 nan 0.000 0.510 31 T N -2.593 112.004 114.554 0.072 0.000 2.932 31 T HA 0.230 4.580 4.350 -0.000 0.000 0.289 31 T C 1.068 175.837 174.700 0.114 0.000 1.039 31 T CA -0.764 61.396 62.100 0.100 0.000 1.024 31 T CB 2.003 70.980 68.868 0.181 0.000 1.090 31 T HN -0.070 nan 8.240 nan 0.000 0.496 32 D N 0.340 120.755 120.400 0.025 0.000 2.123 32 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 32 D C 1.460 177.777 176.300 0.028 0.000 0.992 32 D CA 1.291 55.257 54.000 -0.058 0.000 0.833 32 D CB -0.660 40.009 40.800 -0.219 0.000 0.954 32 D HN 0.738 nan 8.370 nan 0.000 0.455 33 W N 0.028 121.310 121.300 -0.029 0.000 2.355 33 W HA -0.134 4.526 4.660 -0.000 0.000 0.309 33 W C 2.482 179.154 176.519 0.256 0.000 1.206 33 W CA 1.071 58.394 57.345 -0.038 0.000 1.284 33 W CB -0.725 28.403 29.460 -0.553 0.000 1.145 33 W HN -0.012 nan 8.180 nan 0.000 0.502 34 Y N 1.332 121.901 120.300 0.447 0.000 2.128 34 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 34 Y C 2.574 178.728 175.900 0.423 0.000 1.154 34 Y CA 2.575 60.996 58.100 0.534 0.000 1.149 34 Y CB -0.629 38.044 38.460 0.354 0.000 0.976 34 Y HN -0.144 nan 8.280 nan 0.000 0.505 35 K N -0.308 120.375 120.400 0.472 0.000 2.057 35 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 35 K C 2.296 179.041 176.600 0.242 0.000 1.049 35 K CA 1.570 58.035 56.287 0.297 0.000 0.931 35 K CB -0.816 31.789 32.500 0.175 0.000 0.714 35 K HN 0.619 nan 8.250 nan 0.000 0.440 36 W N 1.755 123.066 121.300 0.019 0.000 2.318 36 W HA -0.228 4.432 4.660 -0.000 0.000 0.313 36 W C 1.597 178.127 176.519 0.019 0.000 1.221 36 W CA 2.212 59.506 57.345 -0.086 0.000 1.266 36 W CB -0.081 29.175 29.460 -0.339 0.000 1.150 36 W HN 0.082 nan 8.180 nan 0.000 0.496 37 V N -2.164 117.914 119.914 0.272 0.000 3.306 37 V HA -0.075 4.045 4.120 -0.000 0.000 0.264 37 V C 1.313 177.349 176.094 -0.096 0.000 1.149 37 V CA 1.723 64.114 62.300 0.151 0.000 1.143 37 V CB -0.964 31.115 31.823 0.426 0.000 0.767 37 V HN 0.082 nan 8.190 nan 0.000 0.476 38 H N 0.082 119.108 119.070 -0.074 0.000 2.575 38 H HA 0.317 4.873 4.556 -0.000 0.000 0.267 38 H C 0.473 175.745 175.328 -0.092 0.000 0.966 38 H CA 0.200 56.184 56.048 -0.106 0.000 1.165 38 H CB 0.102 29.783 29.762 -0.135 0.000 1.433 38 H HN 0.556 nan 8.280 nan 0.000 0.544 39 D N 0.841 121.213 120.400 -0.047 0.000 2.371 39 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 39 D C -1.512 174.712 176.300 -0.126 0.000 1.193 39 D CA -1.598 52.337 54.000 -0.109 0.000 0.881 39 D CB 1.339 42.000 40.800 -0.232 0.000 1.143 39 D HN 0.029 nan 8.370 nan 0.000 0.473 40 P HA -0.146 nan 4.420 nan 0.000 0.215 40 P C 0.742 177.985 177.300 -0.096 0.000 1.153 40 P CA 1.145 64.202 63.100 -0.072 0.000 0.853 40 P CB 0.205 31.879 31.700 -0.044 0.000 0.788 41 E N -0.894 119.238 120.200 -0.113 0.000 2.077 41 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 41 E C 1.904 178.404 176.600 -0.166 0.000 0.989 41 E CA 0.949 57.277 56.400 -0.120 0.000 0.800 41 E CB -0.442 29.190 29.700 -0.114 0.000 0.746 41 E HN 0.192 nan 8.360 nan 0.000 0.452 42 N N 0.435 118.976 118.700 -0.264 0.000 2.104 42 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 42 N C 1.769 177.153 175.510 -0.210 0.000 1.024 42 N CA 1.258 54.098 53.050 -0.350 0.000 0.853 42 N CB -0.172 37.914 38.487 -0.668 0.000 1.008 42 N HN 0.191 nan 8.380 nan 0.000 0.424 43 M N 0.301 119.801 119.600 -0.166 0.000 2.086 43 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 43 M C 2.205 178.463 176.300 -0.070 0.000 1.067 43 M CA 1.648 56.888 55.300 -0.100 0.000 1.116 43 M CB -0.306 32.243 32.600 -0.085 0.000 1.348 43 M HN 0.151 nan 8.290 nan 0.000 0.407 44 A N 0.229 123.007 122.820 -0.070 0.000 1.972 44 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 44 A C 2.275 179.833 177.584 -0.044 0.000 1.169 44 A CA 1.772 53.779 52.037 -0.049 0.000 0.635 44 A CB -0.837 18.135 19.000 -0.046 0.000 0.810 44 A HN 0.521 nan 8.150 nan 0.000 0.446 45 A N -1.674 121.111 122.820 -0.059 0.000 2.168 45 A HA 0.358 4.678 4.320 -0.000 0.000 0.215 45 A C 1.954 179.524 177.584 -0.022 0.000 1.152 45 A CA 1.348 53.360 52.037 -0.042 0.000 0.716 45 A CB -1.037 17.929 19.000 -0.057 0.000 0.794 45 A HN 1.903 nan 8.150 nan 0.000 0.465 46 G N -1.142 107.642 108.800 -0.025 0.000 2.153 46 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 46 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 46 G C 0.757 175.672 174.900 0.024 0.000 0.994 46 G CA 0.572 45.672 45.100 0.000 0.000 0.698 46 G HN 0.453 nan 8.290 nan 0.000 0.521 47 L N -0.666 120.558 121.223 0.001 0.000 2.201 47 L HA 0.169 4.509 4.340 -0.000 0.000 0.212 47 L C 1.654 178.590 176.870 0.110 0.000 1.105 47 L CA 1.579 56.450 54.840 0.052 0.000 0.775 47 L CB -0.204 41.846 42.059 -0.015 0.000 0.913 47 L HN 0.538 nan 8.230 nan 0.000 0.440 48 V N -5.409 114.525 119.914 0.033 0.000 3.001 48 V HA 0.368 4.488 4.120 -0.000 0.000 0.314 48 V C 0.937 177.055 176.094 0.041 0.000 1.099 48 V CA -0.230 62.123 62.300 0.087 0.000 0.989 48 V CB 1.660 33.512 31.823 0.049 0.000 1.040 48 V HN 0.102 nan 8.190 nan 0.000 0.434 49 S N 0.868 116.594 115.700 0.044 0.000 2.453 49 S HA 0.253 4.723 4.470 -0.000 0.000 0.231 49 S C 1.688 176.281 174.600 -0.011 0.000 1.005 49 S CA 1.377 59.578 58.200 0.002 0.000 0.949 49 S CB -0.111 63.062 63.200 -0.044 0.000 0.774 49 S HN 2.777 nan 8.310 nan 0.000 0.510 50 G N 0.729 109.520 108.800 -0.016 0.000 2.234 50 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 50 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 50 G C -0.383 174.503 174.900 -0.023 0.000 0.997 50 G CA 0.045 45.126 45.100 -0.033 0.000 0.623 50 G HN 0.555 nan 8.290 nan 0.000 0.514 51 D N 0.659 121.066 120.400 0.012 0.000 2.372 51 D HA 0.575 5.215 4.640 -0.000 0.000 0.243 51 D C 0.737 177.087 176.300 0.083 0.000 1.121 51 D CA 0.315 54.364 54.000 0.082 0.000 0.898 51 D CB 0.997 41.817 40.800 0.032 0.000 1.202 51 D HN 0.364 nan 8.370 nan 0.000 0.428 52 L N 2.911 124.155 121.223 0.035 0.000 2.365 52 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 52 L C -1.469 175.166 176.870 -0.391 0.000 1.000 52 L CA -1.743 52.942 54.840 -0.259 0.000 0.819 52 L CB 2.593 44.498 42.059 -0.257 0.000 1.284 52 L HN 0.186 nan 8.230 nan 0.000 0.418 53 P HA -0.178 nan 4.420 nan 0.000 0.220 53 P C 0.821 177.937 177.300 -0.307 0.000 1.148 53 P CA 1.091 63.532 63.100 -1.098 0.000 0.803 53 P CB 0.171 30.992 31.700 -1.465 0.000 0.782 54 E N -0.093 120.046 120.200 -0.101 0.000 2.472 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 54 E C 0.577 177.210 176.600 0.055 0.000 1.046 54 E CA 0.713 57.136 56.400 0.039 0.000 0.871 54 E CB -0.987 28.800 29.700 0.145 0.000 0.806 54 E HN 0.257 nan 8.360 nan 0.000 0.533 55 N N 1.293 120.044 118.700 0.085 0.000 2.279 55 N HA 0.118 4.858 4.740 -0.000 0.000 0.226 55 N C 0.528 175.997 175.510 -0.069 0.000 1.126 55 N CA 0.503 53.570 53.050 0.029 0.000 0.846 55 N CB 0.773 39.262 38.487 0.002 0.000 1.050 55 N HN 0.239 nan 8.380 nan 0.000 0.502 56 G N 1.542 110.420 108.800 0.131 0.000 2.494 56 G HA2 0.135 4.095 3.960 -0.000 0.000 0.270 56 G HA3 0.135 4.095 3.960 -0.000 0.000 0.270 56 G C -1.391 173.715 174.900 0.342 0.000 1.423 56 G CA -0.555 44.705 45.100 0.267 0.000 1.055 56 G HN -0.022 nan 8.290 nan 0.000 0.536 57 P HA 0.070 nan 4.420 nan 0.000 0.233 57 P C 0.989 178.498 177.300 0.348 0.000 1.167 57 P CA 1.251 64.565 63.100 0.358 0.000 0.770 57 P CB 0.293 32.250 31.700 0.429 0.000 0.837 58 G N -0.159 108.814 108.800 0.287 0.000 2.212 58 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.255 58 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.255 58 G C 0.441 175.479 174.900 0.230 0.000 1.062 58 G CA 0.165 45.409 45.100 0.239 0.000 0.815 58 G HN 0.272 nan 8.290 nan 0.000 0.497 59 Y N -0.740 119.545 120.300 -0.026 0.000 2.256 59 Y HA -0.091 4.459 4.550 -0.000 0.000 0.288 59 Y C 2.387 178.307 175.900 0.034 0.000 1.155 59 Y CA 2.283 60.160 58.100 -0.372 0.000 1.203 59 Y CB -0.154 37.952 38.460 -0.590 0.000 0.980 59 Y HN 0.543 nan 8.280 nan 0.000 0.530 60 W N 0.674 121.946 121.300 -0.048 0.000 2.318 60 W HA -0.216 4.444 4.660 -0.000 0.000 0.313 60 W C 2.055 178.646 176.519 0.121 0.000 1.221 60 W CA 2.027 59.354 57.345 -0.029 0.000 1.266 60 W CB -0.696 28.706 29.460 -0.097 0.000 1.150 60 W HN 0.263 nan 8.180 nan 0.000 0.496 61 G N -0.698 108.215 108.800 0.188 0.000 2.492 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 61 G C 1.021 175.873 174.900 -0.079 0.000 1.147 61 G CA 0.386 45.532 45.100 0.077 0.000 0.809 61 G HN 0.107 nan 8.290 nan 0.000 0.533 62 N N 0.114 118.779 118.700 -0.060 0.000 2.214 62 N HA 0.090 4.830 4.740 -0.000 0.000 0.214 62 N C 1.457 176.871 175.510 -0.160 0.000 1.132 62 N CA -0.308 52.695 53.050 -0.078 0.000 0.856 62 N CB 0.043 38.620 38.487 0.149 0.000 1.020 62 N HN 0.595 nan 8.380 nan 0.000 0.509 63 Y N 0.914 120.926 120.300 -0.480 0.000 2.228 63 Y HA -0.146 4.404 4.550 -0.000 0.000 0.285 63 Y C 1.720 177.277 175.900 -0.571 0.000 1.178 63 Y CA 1.223 58.821 58.100 -0.836 0.000 1.202 63 Y CB -0.497 37.157 38.460 -1.342 0.000 0.974 63 Y HN -0.125 nan 8.280 nan 0.000 0.527 64 K N 0.004 119.925 120.400 -0.797 0.000 2.148 64 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 64 K C 1.968 178.507 176.600 -0.102 0.000 1.050 64 K CA 1.693 57.754 56.287 -0.377 0.000 0.942 64 K CB -0.257 31.991 32.500 -0.420 0.000 0.724 64 K HN 0.420 nan 8.250 nan 0.000 0.446 65 T N 0.776 115.288 114.554 -0.070 0.000 2.812 65 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 65 T C 1.489 176.255 174.700 0.109 0.000 1.042 65 T CA 0.962 63.078 62.100 0.026 0.000 1.140 65 T CB -0.230 68.640 68.868 0.002 0.000 0.870 65 T HN 0.036 nan 8.240 nan 0.000 0.445 66 F N 1.528 121.458 119.950 -0.034 0.000 2.095 66 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 66 F C 2.410 178.246 175.800 0.060 0.000 1.104 66 F CA 1.123 59.128 58.000 0.009 0.000 1.232 66 F CB -0.882 38.238 39.000 0.200 0.000 0.987 66 F HN 0.398 nan 8.300 nan 0.000 0.475 67 H N -1.196 118.063 119.070 0.315 0.000 2.389 67 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 67 H C 1.759 177.161 175.328 0.123 0.000 1.081 67 H CA 0.758 56.948 56.048 0.236 0.000 1.345 67 H CB -0.084 29.843 29.762 0.275 0.000 1.393 67 H HN 0.140 nan 8.280 nan 0.000 0.520 68 D N 0.407 120.934 120.400 0.212 0.000 2.104 68 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 68 D C 1.855 178.230 176.300 0.126 0.000 0.994 68 D CA 0.876 54.953 54.000 0.128 0.000 0.830 68 D CB -0.305 40.539 40.800 0.074 0.000 0.959 68 D HN 0.377 nan 8.370 nan 0.000 0.452 69 N N 0.488 119.249 118.700 0.100 0.000 2.142 69 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 69 N C 1.814 177.329 175.510 0.008 0.000 1.023 69 N CA 1.092 54.214 53.050 0.120 0.000 0.852 69 N CB -0.140 38.330 38.487 -0.029 0.000 0.998 69 N HN 0.098 nan 8.380 nan 0.000 0.424 70 A N 1.296 124.049 122.820 -0.111 0.000 1.908 70 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 70 A C 2.193 179.799 177.584 0.036 0.000 1.181 70 A CA 1.516 53.460 52.037 -0.154 0.000 0.627 70 A CB -0.670 18.155 19.000 -0.292 0.000 0.818 70 A HN 0.381 nan 8.150 nan 0.000 0.445 71 Q N -0.401 119.457 119.800 0.097 0.000 2.083 71 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 71 Q C 1.965 178.034 176.000 0.115 0.000 0.969 71 Q CA 1.498 57.367 55.803 0.110 0.000 0.838 71 Q CB -0.126 28.679 28.738 0.112 0.000 0.900 71 Q HN 0.655 nan 8.270 nan 0.000 0.436 72 K N 0.075 120.568 120.400 0.155 0.000 2.113 72 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 72 K C 1.899 178.656 176.600 0.262 0.000 1.047 72 K CA 1.490 57.895 56.287 0.197 0.000 0.928 72 K CB -0.126 32.548 32.500 0.290 0.000 0.716 72 K HN 0.333 nan 8.250 nan 0.000 0.446 73 M N -0.459 119.290 119.600 0.249 0.000 2.595 73 M HA 0.009 4.489 4.480 -0.000 0.000 0.248 73 M C 0.383 176.699 176.300 0.027 0.000 1.119 73 M CA 0.781 56.181 55.300 0.167 0.000 1.079 73 M CB 0.471 33.025 32.600 -0.077 0.000 1.472 73 M HN 0.383 nan 8.290 nan 0.000 0.501 74 G N 1.720 110.550 108.800 0.050 0.000 2.147 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 74 G C -0.075 174.841 174.900 0.026 0.000 1.005 74 G CA -0.029 45.090 45.100 0.032 0.000 0.713 74 G HN 0.460 nan 8.290 nan 0.000 0.515 75 L N -0.868 120.381 121.223 0.044 0.000 2.439 75 L HA 0.391 4.731 4.340 -0.000 0.000 0.269 75 L C 1.486 178.455 176.870 0.165 0.000 1.179 75 L CA 0.184 55.095 54.840 0.118 0.000 0.828 75 L CB 0.851 43.046 42.059 0.227 0.000 1.106 75 L HN 0.109 nan 8.230 nan 0.000 0.467 76 K N 2.662 123.163 120.400 0.168 0.000 2.477 76 K HA 0.416 4.736 4.320 -0.000 0.000 0.208 76 K C -0.417 176.248 176.600 0.107 0.000 1.117 76 K CA -0.008 56.353 56.287 0.124 0.000 1.039 76 K CB 1.302 33.856 32.500 0.090 0.000 0.937 76 K HN 0.477 nan 8.250 nan 0.000 0.570 77 I N 0.166 120.805 120.570 0.115 0.000 2.752 77 I HA 0.480 4.650 4.170 -0.000 0.000 0.295 77 I C -2.149 173.926 176.117 -0.070 0.000 1.219 77 I CA -0.815 60.506 61.300 0.036 0.000 1.030 77 I CB 2.021 39.989 38.000 -0.053 0.000 1.259 77 I HN -0.065 nan 8.210 nan 0.000 0.423 78 A N 6.911 129.591 122.820 -0.233 0.000 2.422 78 A HA 0.780 5.100 4.320 -0.000 0.000 0.302 78 A C -1.417 175.954 177.584 -0.356 0.000 1.041 78 A CA -0.697 50.964 52.037 -0.626 0.000 0.708 78 A CB 1.801 20.144 19.000 -1.094 0.000 1.257 78 A HN 0.673 nan 8.150 nan 0.000 0.414 79 R N 3.371 123.637 120.500 -0.389 0.000 2.439 79 R HA 0.677 5.017 4.340 -0.000 0.000 0.310 79 R C -1.533 174.692 176.300 -0.125 0.000 0.955 79 R CA -0.328 55.662 56.100 -0.184 0.000 0.853 79 R CB 0.833 31.069 30.300 -0.107 0.000 1.171 79 R HN 0.857 nan 8.270 nan 0.000 0.449 80 L N 1.522 122.753 121.223 0.014 0.000 2.389 80 L HA 0.629 4.969 4.340 -0.000 0.000 0.249 80 L C -1.038 175.927 176.870 0.159 0.000 1.083 80 L CA -1.144 53.763 54.840 0.111 0.000 0.876 80 L CB 1.235 43.370 42.059 0.128 0.000 1.489 80 L HN 0.700 nan 8.230 nan 0.000 0.412 81 N N -0.287 118.559 118.700 0.244 0.000 2.362 81 N HA 0.521 5.261 4.740 -0.000 0.000 0.299 81 N C -0.996 174.686 175.510 0.288 0.000 1.170 81 N CA -0.504 52.702 53.050 0.261 0.000 0.825 81 N CB 2.599 41.287 38.487 0.335 0.000 1.299 81 N HN 0.454 nan 8.380 nan 0.000 0.502 82 V N 0.813 120.844 119.914 0.195 0.000 2.546 82 V HA 0.118 4.238 4.120 -0.000 0.000 0.284 82 V C 0.435 176.782 176.094 0.423 0.000 1.050 82 V CA -0.477 61.836 62.300 0.023 0.000 0.981 82 V CB 0.945 32.688 31.823 -0.134 0.000 0.990 82 V HN 0.607 nan 8.190 nan 0.000 0.474 83 E N 3.809 124.332 120.200 0.538 0.000 2.129 83 E HA -0.010 4.340 4.350 -0.000 0.000 0.283 83 E C 0.365 177.315 176.600 0.584 0.000 1.080 83 E CA -0.267 56.467 56.400 0.557 0.000 0.867 83 E CB 0.808 30.800 29.700 0.488 0.000 1.056 83 E HN 0.803 nan 8.360 nan 0.000 0.404 84 W N 4.347 125.795 121.300 0.247 0.000 2.304 84 W HA -0.298 4.362 4.660 -0.000 0.000 0.315 84 W C 1.927 178.505 176.519 0.098 0.000 1.233 84 W CA 2.392 59.630 57.345 -0.179 0.000 1.261 84 W CB -0.688 28.488 29.460 -0.473 0.000 1.150 84 W HN 0.516 nan 8.180 nan 0.000 0.494 85 S N 0.100 115.997 115.700 0.328 0.000 2.419 85 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 85 S C 1.912 176.665 174.600 0.256 0.000 1.016 85 S CA 1.311 59.642 58.200 0.217 0.000 0.974 85 S CB -0.580 62.700 63.200 0.135 0.000 0.786 85 S HN 0.402 nan 8.310 nan 0.000 0.492 86 R N 0.143 120.820 120.500 0.296 0.000 2.119 86 R HA 0.180 4.520 4.340 -0.000 0.000 0.222 86 R C 1.878 178.342 176.300 0.275 0.000 1.088 86 R CA 1.035 57.277 56.100 0.237 0.000 0.984 86 R CB -0.246 30.203 30.300 0.249 0.000 0.884 86 R HN 0.409 nan 8.270 nan 0.000 0.447 87 I N -0.243 120.534 120.570 0.346 0.000 2.339 87 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 87 I C 0.564 176.555 176.117 -0.210 0.000 1.096 87 I CA 1.212 62.584 61.300 0.119 0.000 1.408 87 I CB -0.422 37.722 38.000 0.239 0.000 1.092 87 I HN -0.069 nan 8.210 nan 0.000 0.423 88 F N 2.523 122.770 119.950 0.496 0.000 2.449 88 F HA 0.370 4.897 4.527 -0.000 0.000 0.344 88 F C -1.590 174.462 175.800 0.421 0.000 1.180 88 F CA -2.194 56.066 58.000 0.433 0.000 1.209 88 F CB 0.189 39.528 39.000 0.565 0.000 1.440 88 F HN -0.072 nan 8.300 nan 0.000 0.526 89 P HA -0.059 nan 4.420 nan 0.000 0.225 89 P C -0.316 177.123 177.300 0.231 0.000 1.156 89 P CA 0.959 64.227 63.100 0.279 0.000 0.787 89 P CB 0.374 32.163 31.700 0.148 0.000 0.802 90 N N -0.389 118.343 118.700 0.053 0.000 2.432 90 N HA 0.386 5.126 4.740 -0.000 0.000 0.292 90 N C -2.787 172.167 175.510 -0.927 0.000 1.193 90 N CA -2.146 50.759 53.050 -0.241 0.000 0.878 90 N CB 0.762 39.188 38.487 -0.102 0.000 1.252 90 N HN -0.133 nan 8.380 nan 0.000 0.520 91 P HA 0.096 nan 4.420 nan 0.000 0.272 91 P C -0.895 175.651 177.300 -1.256 0.000 1.230 91 P CA -0.300 61.707 63.100 -1.821 0.000 0.788 91 P CB 0.571 31.798 31.700 -0.789 0.000 0.949 92 L N 3.540 123.953 121.223 -1.350 0.000 2.375 92 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 92 L C -1.966 174.558 176.870 -0.576 0.000 1.058 92 L CA -2.222 52.101 54.840 -0.861 0.000 0.803 92 L CB -0.647 41.051 42.059 -0.602 0.000 1.212 92 L HN 0.304 nan 8.230 nan 0.000 0.451 93 P HA 0.233 nan 4.420 nan 0.000 0.268 93 P C -0.435 176.756 177.300 -0.182 0.000 1.205 93 P CA -0.266 62.664 63.100 -0.284 0.000 0.771 93 P CB 0.206 31.777 31.700 -0.215 0.000 0.858 94 R N 3.518 123.949 120.500 -0.114 0.000 2.583 94 R HA 0.208 4.548 4.340 -0.000 0.000 0.274 94 R C -2.252 173.992 176.300 -0.094 0.000 0.998 94 R CA -0.731 55.322 56.100 -0.079 0.000 1.081 94 R CB -1.992 28.296 30.300 -0.019 0.000 0.940 94 R HN 0.483 nan 8.270 nan 0.000 0.413 95 P HA 0.218 nan 4.420 nan 0.000 0.276 95 P C -0.890 176.349 177.300 -0.102 0.000 1.244 95 P CA -0.596 62.369 63.100 -0.225 0.000 0.801 95 P CB 0.868 32.028 31.700 -0.899 0.000 1.006 96 Q N 1.599 121.386 119.800 -0.021 0.000 2.230 96 Q HA 0.247 4.587 4.340 -0.000 0.000 0.248 96 Q C 0.211 176.240 176.000 0.048 0.000 0.915 96 Q CA -0.141 55.674 55.803 0.020 0.000 0.900 96 Q CB 0.381 29.138 28.738 0.032 0.000 1.229 96 Q HN 0.407 nan 8.270 nan 0.000 0.439 97 N N 0.412 119.141 118.700 0.048 0.000 2.776 97 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 97 N C -1.088 174.479 175.510 0.094 0.000 1.112 97 N CA 0.661 53.749 53.050 0.064 0.000 0.733 97 N CB -1.579 36.961 38.487 0.089 0.000 1.097 97 N HN 0.512 nan 8.380 nan 0.000 0.558 98 F N 1.574 121.445 119.950 -0.131 0.000 2.403 98 F HA 0.405 4.932 4.527 -0.000 0.000 0.355 98 F C -0.351 175.384 175.800 -0.107 0.000 1.119 98 F CA -1.483 56.408 58.000 -0.181 0.000 1.007 98 F CB 0.963 39.702 39.000 -0.435 0.000 1.194 98 F HN -0.118 nan 8.300 nan 0.000 0.443 99 D N 5.178 125.189 120.400 -0.649 0.000 2.467 99 D HA 0.203 4.843 4.640 -0.000 0.000 0.220 99 D C 1.051 176.838 176.300 -0.856 0.000 1.103 99 D CA 0.407 54.051 54.000 -0.595 0.000 0.886 99 D CB 1.334 41.973 40.800 -0.268 0.000 1.025 99 D HN 0.835 nan 8.370 nan 0.000 0.514 100 E N 1.761 121.342 120.200 -1.031 0.000 2.401 100 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 100 E C 1.618 178.052 176.600 -0.276 0.000 1.023 100 E CA 1.400 57.364 56.400 -0.728 0.000 0.859 100 E CB -0.539 nan 29.700 nan 0.000 0.780 100 E HN 0.522 nan 8.360 nan 0.000 0.523 101 S N -0.633 114.922 115.700 -0.241 0.000 2.501 101 S HA 0.100 4.570 4.470 -0.000 0.000 0.220 101 S C 1.026 175.571 174.600 -0.093 0.000 0.997 101 S CA -0.057 58.066 58.200 -0.129 0.000 0.919 101 S CB 0.009 63.142 63.200 -0.112 0.000 0.778 101 S HN 0.453 nan 8.310 nan 0.000 0.523 102 K N 1.806 122.145 120.400 -0.102 0.000 2.368 102 K HA 0.176 4.496 4.320 -0.000 0.000 0.282 102 K C 0.970 177.578 176.600 0.013 0.000 1.035 102 K CA -0.161 56.102 56.287 -0.041 0.000 0.973 102 K CB 0.525 33.005 32.500 -0.032 0.000 0.957 102 K HN 0.279 nan 8.250 nan 0.000 0.474 103 Q N 1.180 120.994 119.800 0.023 0.000 2.084 103 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 103 Q C -0.324 175.789 176.000 0.189 0.000 0.978 103 Q CA 1.360 57.199 55.803 0.060 0.000 0.844 103 Q CB 0.248 28.974 28.738 -0.019 0.000 0.898 103 Q HN 0.547 nan 8.270 nan 0.000 0.426 104 D N -0.262 120.238 120.400 0.166 0.000 2.198 104 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 104 D C -1.049 175.343 176.300 0.153 0.000 1.079 104 D CA -0.207 53.911 54.000 0.196 0.000 0.854 104 D CB 1.910 42.805 40.800 0.157 0.000 1.148 104 D HN -0.200 nan 8.370 nan 0.000 0.456 105 V N 2.547 122.554 119.914 0.156 0.000 2.294 105 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 105 V C 1.386 177.535 176.094 0.091 0.000 1.027 105 V CA -0.350 62.045 62.300 0.157 0.000 0.823 105 V CB 0.805 32.752 31.823 0.207 0.000 1.030 105 V HN 0.764 nan 8.190 nan 0.000 0.457 106 T N 0.309 114.909 114.554 0.077 0.000 3.037 106 T HA 0.251 4.601 4.350 -0.000 0.000 0.251 106 T C 0.367 175.086 174.700 0.031 0.000 1.079 106 T CA 0.174 62.297 62.100 0.038 0.000 1.067 106 T CB 0.525 69.412 68.868 0.033 0.000 0.948 106 T HN 0.591 nan 8.240 nan 0.000 0.496 107 E N -0.074 120.160 120.200 0.056 0.000 2.352 107 E HA 0.542 4.892 4.350 -0.000 0.000 0.280 107 E C -2.209 174.430 176.600 0.064 0.000 0.930 107 E CA -0.845 55.578 56.400 0.040 0.000 0.765 107 E CB 2.666 32.386 29.700 0.034 0.000 1.219 107 E HN 0.029 nan 8.360 nan 0.000 0.434 108 V N 3.551 123.463 119.914 -0.002 0.000 2.462 108 V HA 0.207 4.327 4.120 -0.000 0.000 0.288 108 V C -0.445 175.598 176.094 -0.085 0.000 1.020 108 V CA -0.706 61.557 62.300 -0.061 0.000 0.857 108 V CB 1.455 33.116 31.823 -0.270 0.000 1.013 108 V HN 0.693 nan 8.190 nan 0.000 0.431 109 E N 5.095 125.284 120.200 -0.018 0.000 2.324 109 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 109 E C -1.108 175.447 176.600 -0.075 0.000 1.028 109 E CA -0.136 56.245 56.400 -0.032 0.000 0.890 109 E CB 0.700 30.406 29.700 0.010 0.000 1.004 109 E HN 0.631 nan 8.360 nan 0.000 0.431 110 I N 4.946 125.453 120.570 -0.105 0.000 2.499 110 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 110 I C -0.663 175.376 176.117 -0.128 0.000 1.048 110 I CA -0.865 60.354 61.300 -0.135 0.000 1.062 110 I CB 1.726 39.617 38.000 -0.183 0.000 1.238 110 I HN 0.561 nan 8.210 nan 0.000 0.426 111 N N 3.128 121.751 118.700 -0.129 0.000 2.577 111 N HA 0.315 5.055 4.740 -0.000 0.000 0.285 111 N C 0.264 175.663 175.510 -0.185 0.000 1.309 111 N CA -0.928 52.048 53.050 -0.124 0.000 0.798 111 N CB 0.902 39.346 38.487 -0.072 0.000 1.463 111 N HN 0.467 nan 8.380 nan 0.000 0.518 112 E N -0.743 119.359 120.200 -0.163 0.000 2.204 112 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 112 E C 0.422 176.914 176.600 -0.180 0.000 0.990 112 E CA 0.977 57.248 56.400 -0.214 0.000 0.821 112 E CB -0.062 29.599 29.700 -0.065 0.000 0.750 112 E HN 0.457 nan 8.360 nan 0.000 0.477 113 N N 0.795 119.437 118.700 -0.095 0.000 2.142 113 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 113 N C 1.669 177.140 175.510 -0.066 0.000 1.023 113 N CA 0.646 53.666 53.050 -0.050 0.000 0.852 113 N CB -0.247 38.229 38.487 -0.018 0.000 0.998 113 N HN 0.159 nan 8.380 nan 0.000 0.424 114 E N 1.099 121.244 120.200 -0.092 0.000 2.058 114 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 114 E C 2.133 178.658 176.600 -0.126 0.000 0.997 114 E CA 0.618 56.969 56.400 -0.082 0.000 0.801 114 E CB -0.204 29.444 29.700 -0.087 0.000 0.746 114 E HN 0.331 nan 8.360 nan 0.000 0.450 115 L N 0.365 121.415 121.223 -0.288 0.000 2.046 115 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 115 L C 2.545 179.258 176.870 -0.261 0.000 1.077 115 L CA 1.320 55.885 54.840 -0.458 0.000 0.747 115 L CB -0.253 41.044 42.059 -1.270 0.000 0.896 115 L HN 0.016 nan 8.230 nan 0.000 0.432 116 K N -0.743 119.552 120.400 -0.174 0.000 2.148 116 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 116 K C 2.278 178.959 176.600 0.135 0.000 1.050 116 K CA 0.658 57.022 56.287 0.127 0.000 0.942 116 K CB 0.023 32.607 32.500 0.140 0.000 0.724 116 K HN 0.161 nan 8.250 nan 0.000 0.446 117 R N 0.934 121.480 120.500 0.077 0.000 2.066 117 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 117 R C 2.314 178.736 176.300 0.203 0.000 1.131 117 R CA 1.053 57.224 56.100 0.118 0.000 0.955 117 R CB -0.884 29.482 30.300 0.110 0.000 0.851 117 R HN 0.233 nan 8.270 nan 0.000 0.432 118 L N 0.860 122.169 121.223 0.143 0.000 2.043 118 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 118 L C 2.120 179.111 176.870 0.202 0.000 1.075 118 L CA 1.664 56.569 54.840 0.107 0.000 0.752 118 L CB -0.534 41.471 42.059 -0.089 0.000 0.891 118 L HN 0.143 nan 8.230 nan 0.000 0.432 119 D N -0.070 120.507 120.400 0.295 0.000 2.182 119 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 119 D C 2.027 178.478 176.300 0.253 0.000 0.986 119 D CA 1.108 55.370 54.000 0.437 0.000 0.847 119 D CB 0.125 41.288 40.800 0.606 0.000 0.942 119 D HN 0.332 nan 8.370 nan 0.000 0.467 120 E N -1.292 118.984 120.200 0.126 0.000 2.153 120 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 120 E C 1.316 177.823 176.600 -0.155 0.000 0.988 120 E CA 0.822 57.167 56.400 -0.092 0.000 0.811 120 E CB -0.099 29.415 29.700 -0.310 0.000 0.746 120 E HN 0.526 nan 8.360 nan 0.000 0.466 121 Y N -0.047 120.354 120.300 0.169 0.000 2.482 121 Y HA 0.263 4.812 4.550 -0.000 0.000 0.270 121 Y C 0.826 176.890 175.900 0.273 0.000 1.152 121 Y CA -0.160 58.062 58.100 0.205 0.000 1.292 121 Y CB 0.320 38.895 38.460 0.192 0.000 1.070 121 Y HN -0.101 nan 8.280 nan 0.000 0.528 122 A N 1.006 124.021 122.820 0.325 0.000 2.388 122 A HA 0.078 4.398 4.320 -0.000 0.000 0.257 122 A C 0.343 177.967 177.584 0.067 0.000 1.095 122 A CA -0.499 51.530 52.037 -0.013 0.000 0.791 122 A CB -0.000 18.976 19.000 -0.039 0.000 1.029 122 A HN 0.328 nan 8.150 nan 0.000 0.489 123 N N 1.606 120.327 118.700 0.036 0.000 2.427 123 N HA -0.015 4.725 4.740 -0.000 0.000 0.269 123 N C 0.607 176.200 175.510 0.138 0.000 1.235 123 N CA -0.138 52.973 53.050 0.102 0.000 0.934 123 N CB 0.614 39.170 38.487 0.115 0.000 1.121 123 N HN 0.499 nan 8.380 nan 0.000 0.480 124 K N 2.961 123.434 120.400 0.122 0.000 2.103 124 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 124 K C 0.904 177.581 176.600 0.128 0.000 1.052 124 K CA 0.930 57.289 56.287 0.120 0.000 0.945 124 K CB -0.095 32.457 32.500 0.087 0.000 0.722 124 K HN 0.520 nan 8.250 nan 0.000 0.443 125 D N 1.263 121.737 120.400 0.124 0.000 2.116 125 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 125 D C 1.815 178.238 176.300 0.206 0.000 0.998 125 D CA 1.688 55.770 54.000 0.137 0.000 0.836 125 D CB -0.131 40.742 40.800 0.122 0.000 0.951 125 D HN 0.194 nan 8.370 nan 0.000 0.449 126 A N 0.260 123.235 122.820 0.257 0.000 1.898 126 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 126 A C 2.411 180.241 177.584 0.409 0.000 1.181 126 A CA 0.830 53.098 52.037 0.385 0.000 0.620 126 A CB -0.737 18.483 19.000 0.367 0.000 0.819 126 A HN 0.205 nan 8.150 nan 0.000 0.442 127 L N -0.349 121.092 121.223 0.364 0.000 1.994 127 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 127 L C 2.394 179.435 176.870 0.285 0.000 1.071 127 L CA 1.880 56.964 54.840 0.406 0.000 0.745 127 L CB -0.669 41.541 42.059 0.252 0.000 0.892 127 L HN 0.519 nan 8.230 nan 0.000 0.431 128 N N -1.658 117.131 118.700 0.148 0.000 2.104 128 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 128 N C 1.923 177.418 175.510 -0.026 0.000 1.024 128 N CA 0.877 53.959 53.050 0.053 0.000 0.853 128 N CB -0.206 38.301 38.487 0.034 0.000 1.008 128 N HN 0.374 nan 8.380 nan 0.000 0.424 129 H N -0.012 118.967 119.070 -0.153 0.000 2.357 129 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 129 H C 1.517 176.465 175.328 -0.635 0.000 1.082 129 H CA 1.563 57.324 56.048 -0.480 0.000 1.342 129 H CB -0.008 29.307 29.762 -0.745 0.000 1.389 129 H HN 0.282 nan 8.280 nan 0.000 0.511 130 Y N 1.087 121.188 120.300 -0.332 0.000 2.224 130 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 130 Y C 3.030 178.440 175.900 -0.818 0.000 1.146 130 Y CA 1.581 59.266 58.100 -0.692 0.000 1.182 130 Y CB -0.428 37.751 38.460 -0.468 0.000 0.983 130 Y HN 0.162 nan 8.280 nan 0.000 0.524 131 R N 0.579 121.076 120.500 -0.005 0.000 2.083 131 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 131 R C 2.002 178.218 176.300 -0.139 0.000 1.137 131 R CA 2.046 58.205 56.100 0.098 0.000 0.951 131 R CB -0.223 30.150 30.300 0.121 0.000 0.851 131 R HN 0.379 nan 8.270 nan 0.000 0.434 132 E N 0.213 120.233 120.200 -0.300 0.000 2.058 132 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 132 E C 2.040 178.342 176.600 -0.497 0.000 0.997 132 E CA 1.795 57.981 56.400 -0.357 0.000 0.801 132 E CB -0.149 29.290 29.700 -0.436 0.000 0.746 132 E HN 0.414 nan 8.360 nan 0.000 0.450 133 I N 0.373 120.388 120.570 -0.925 0.000 2.127 133 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 133 I C 2.029 178.033 176.117 -0.188 0.000 1.075 133 I CA 1.073 61.805 61.300 -0.948 0.000 1.334 133 I CB -0.305 37.071 38.000 -1.040 0.000 1.040 133 I HN 0.078 nan 8.210 nan 0.000 0.405 134 F N 1.107 120.914 119.950 -0.239 0.000 2.206 134 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 134 F C 2.496 178.156 175.800 -0.235 0.000 1.090 134 F CA 0.972 58.770 58.000 -0.336 0.000 1.323 134 F CB -1.163 37.670 39.000 -0.277 0.000 1.028 134 F HN -0.025 nan 8.300 nan 0.000 0.492 135 K N 0.744 121.180 120.400 0.059 0.000 2.032 135 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 135 K C 1.847 178.463 176.600 0.026 0.000 1.048 135 K CA 1.957 58.263 56.287 0.031 0.000 0.927 135 K CB -0.445 32.064 32.500 0.015 0.000 0.712 135 K HN 0.138 nan 8.250 nan 0.000 0.441 136 D N -0.363 120.077 120.400 0.067 0.000 2.149 136 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 136 D C 1.869 178.226 176.300 0.095 0.000 0.990 136 D CA 0.992 55.090 54.000 0.163 0.000 0.839 136 D CB 0.001 41.026 40.800 0.376 0.000 0.948 136 D HN 0.210 nan 8.370 nan 0.000 0.460 137 L N 0.418 121.606 121.223 -0.058 0.000 1.994 137 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 137 L C 2.013 178.768 176.870 -0.191 0.000 1.071 137 L CA 1.591 56.205 54.840 -0.377 0.000 0.745 137 L CB -0.311 41.459 42.059 -0.481 0.000 0.892 137 L HN -0.112 nan 8.230 nan 0.000 0.431 138 K N -0.159 120.158 120.400 -0.138 0.000 2.097 138 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 138 K C 2.308 178.896 176.600 -0.020 0.000 1.049 138 K CA 1.456 57.700 56.287 -0.071 0.000 0.933 138 K CB -0.884 31.590 32.500 -0.045 0.000 0.717 138 K HN 0.612 nan 8.250 nan 0.000 0.442 139 S N 1.081 116.779 115.700 -0.002 0.000 2.500 139 S HA -0.084 4.386 4.470 -0.000 0.000 0.239 139 S C 1.396 176.015 174.600 0.031 0.000 0.989 139 S CA 0.534 58.747 58.200 0.021 0.000 0.951 139 S CB -0.051 63.169 63.200 0.034 0.000 0.759 139 S HN 0.131 nan 8.310 nan 0.000 0.523 140 R N 0.935 121.451 120.500 0.027 0.000 2.334 140 R HA 0.295 4.635 4.340 -0.000 0.000 0.220 140 R C 1.541 177.871 176.300 0.051 0.000 0.917 140 R CA 0.401 56.530 56.100 0.049 0.000 1.073 140 R CB -1.354 28.987 30.300 0.068 0.000 1.056 140 R HN 0.605 nan 8.270 nan 0.000 0.506 141 G N 1.653 110.476 108.800 0.038 0.000 2.176 141 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 141 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 141 G C -0.123 174.817 174.900 0.067 0.000 1.024 141 G CA -0.019 45.111 45.100 0.051 0.000 0.755 141 G HN 0.259 nan 8.290 nan 0.000 0.507 142 L N -0.128 121.123 121.223 0.047 0.000 2.290 142 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 142 L C 0.828 177.740 176.870 0.071 0.000 1.078 142 L CA -1.246 53.629 54.840 0.059 0.000 0.815 142 L CB 0.741 42.810 42.059 0.016 0.000 1.162 142 L HN 0.245 nan 8.230 nan 0.000 0.435 143 Y N 3.752 124.025 120.300 -0.044 0.000 2.411 143 Y HA 0.201 4.751 4.550 -0.000 0.000 0.333 143 Y C -0.585 175.280 175.900 -0.058 0.000 1.186 143 Y CA 0.054 58.117 58.100 -0.062 0.000 1.381 143 Y CB 0.692 39.095 38.460 -0.096 0.000 1.273 143 Y HN 0.381 nan 8.280 nan 0.000 0.546 144 F N 7.646 127.306 119.950 -0.483 0.000 2.445 144 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 144 F C -1.410 174.072 175.800 -0.531 0.000 1.125 144 F CA -1.990 55.735 58.000 -0.459 0.000 0.983 144 F CB 0.398 39.132 39.000 -0.443 0.000 1.198 144 F HN 0.319 nan 8.300 nan 0.000 0.436 145 I N 7.176 127.448 120.570 -0.496 0.000 2.312 145 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 145 I C -0.927 174.679 176.117 -0.852 0.000 1.008 145 I CA -0.972 59.957 61.300 -0.619 0.000 1.226 145 I CB 1.433 39.212 38.000 -0.368 0.000 1.371 145 I HN 0.375 nan 8.210 nan 0.000 0.468 146 L N 7.678 128.278 121.223 -1.039 0.000 2.264 146 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 146 L C -0.329 176.412 176.870 -0.216 0.000 1.044 146 L CA 0.019 54.355 54.840 -0.839 0.000 0.807 146 L CB 0.869 42.328 42.059 -1.000 0.000 1.192 146 L HN 0.514 nan 8.230 nan 0.000 0.425 147 N N 4.334 123.005 118.700 -0.049 0.000 2.473 147 N HA 0.324 5.064 4.740 -0.000 0.000 0.291 147 N C 0.463 176.107 175.510 0.224 0.000 1.083 147 N CA -0.427 52.706 53.050 0.138 0.000 0.951 147 N CB 1.074 39.666 38.487 0.174 0.000 1.164 147 N HN 0.566 nan 8.380 nan 0.000 0.480 148 M N 1.293 121.100 119.600 0.346 0.000 2.486 148 M HA 0.138 4.618 4.480 -0.000 0.000 0.264 148 M C -0.616 176.157 176.300 0.788 0.000 1.125 148 M CA 0.586 56.174 55.300 0.480 0.000 1.144 148 M CB -0.672 32.172 32.600 0.407 0.000 1.353 148 M HN 0.603 nan 8.290 nan 0.000 0.466 149 Y N -0.387 120.228 120.300 0.526 0.000 2.401 149 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 149 Y C -0.950 175.187 175.900 0.394 0.000 1.071 149 Y CA -1.242 57.167 58.100 0.514 0.000 1.049 149 Y CB 0.889 39.614 38.460 0.442 0.000 1.239 149 Y HN 0.241 nan 8.280 nan 0.000 0.437 150 H N 6.635 125.527 119.070 -0.297 0.000 2.825 150 H HA 0.250 4.806 4.556 -0.000 0.000 0.226 150 H C -0.779 174.278 175.328 -0.452 0.000 1.414 150 H CA -0.200 55.600 56.048 -0.413 0.000 1.198 150 H CB 0.094 29.764 29.762 -0.154 0.000 2.013 150 H HN 0.791 nan 8.280 nan 0.000 0.530 151 W N -2.872 117.879 121.300 -0.916 0.000 0.269 151 W HA -0.198 4.462 4.660 -0.000 0.000 0.214 151 W C -2.317 174.270 176.519 0.112 0.000 0.913 151 W CA 0.395 57.471 57.345 -0.449 0.000 0.324 151 W CB -2.648 26.547 29.460 -0.441 0.000 1.906 151 W HN 0.350 nan 8.180 nan 0.000 1.065 152 P HA 0.304 nan 4.420 nan 0.000 0.271 152 P C 0.157 177.723 177.300 0.444 0.000 1.216 152 P CA 0.608 63.965 63.100 0.429 0.000 0.771 152 P CB 0.324 32.144 31.700 0.200 0.000 0.864 153 L N 5.598 126.964 121.223 0.239 0.000 2.334 153 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 153 L C -2.174 174.518 176.870 -0.297 0.000 1.020 153 L CA -2.826 51.940 54.840 -0.124 0.000 0.812 153 L CB 1.397 43.259 42.059 -0.328 0.000 1.264 153 L HN 0.137 nan 8.230 nan 0.000 0.439 154 P HA -0.010 nan 4.420 nan 0.000 0.264 154 P C 0.743 177.727 177.300 -0.526 0.000 1.183 154 P CA 0.183 62.916 63.100 -0.611 0.000 0.763 154 P CB 0.586 31.575 31.700 -1.185 0.000 0.807 155 L N 3.207 124.297 121.223 -0.221 0.000 2.127 155 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 155 L C 2.111 178.914 176.870 -0.112 0.000 1.089 155 L CA 1.324 56.088 54.840 -0.126 0.000 0.757 155 L CB -0.671 41.378 42.059 -0.016 0.000 0.899 155 L HN 0.640 nan 8.230 nan 0.000 0.434 156 W N -0.923 120.302 121.300 -0.126 0.000 2.538 156 W HA -0.116 4.544 4.660 -0.000 0.000 0.254 156 W C 1.287 177.715 176.519 -0.152 0.000 1.249 156 W CA 0.392 57.665 57.345 -0.119 0.000 1.253 156 W CB -0.672 28.724 29.460 -0.106 0.000 1.130 156 W HN 0.207 nan 8.180 nan 0.000 0.618 157 L N -0.562 120.255 121.223 -0.677 0.000 2.556 157 L HA 0.250 4.590 4.340 -0.000 0.000 0.226 157 L C 0.361 177.034 176.870 -0.328 0.000 1.089 157 L CA 0.525 54.972 54.840 -0.654 0.000 0.864 157 L CB -0.163 41.203 42.059 -1.154 0.000 1.067 157 L HN 0.003 nan 8.230 nan 0.000 0.477 158 H N -0.118 118.731 119.070 -0.369 0.000 3.240 158 H HA 0.093 4.649 4.556 -0.000 0.000 0.329 158 H C -1.639 173.591 175.328 -0.164 0.000 1.024 158 H CA -0.619 55.278 56.048 -0.252 0.000 1.487 158 H CB 1.680 31.265 29.762 -0.296 0.000 1.909 158 H HN -0.147 nan 8.280 nan 0.000 0.465 159 D N 7.530 127.822 120.400 -0.180 0.000 2.443 159 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 159 D C -1.745 174.330 176.300 -0.376 0.000 1.097 159 D CA -2.355 51.506 54.000 -0.233 0.000 0.865 159 D CB 1.884 42.624 40.800 -0.100 0.000 1.034 159 D HN 0.370 nan 8.370 nan 0.000 0.511 160 P HA -0.052 nan 4.420 nan 0.000 0.225 160 P C 1.570 178.848 177.300 -0.036 0.000 1.156 160 P CA 0.132 62.942 63.100 -0.483 0.000 0.787 160 P CB 0.721 32.111 31.700 -0.517 0.000 0.802 161 I N 0.415 120.984 120.570 -0.002 0.000 2.286 161 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 161 I C 2.795 178.893 176.117 -0.032 0.000 1.104 161 I CA 0.996 62.310 61.300 0.024 0.000 1.397 161 I CB -1.509 36.482 38.000 -0.016 0.000 1.072 161 I HN -0.027 nan 8.210 nan 0.000 0.417 162 R N 0.830 121.283 120.500 -0.077 0.000 2.083 162 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 162 R C 2.353 178.529 176.300 -0.207 0.000 1.137 162 R CA 1.604 57.634 56.100 -0.117 0.000 0.951 162 R CB -0.143 30.092 30.300 -0.108 0.000 0.851 162 R HN 0.150 nan 8.270 nan 0.000 0.434 163 V N 0.648 120.430 119.914 -0.220 0.000 2.307 163 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 163 V C 2.495 178.457 176.094 -0.221 0.000 1.045 163 V CA 1.958 64.028 62.300 -0.383 0.000 1.024 163 V CB -0.650 31.085 31.823 -0.146 0.000 0.651 163 V HN 0.401 nan 8.190 nan 0.000 0.449 164 R N 0.266 120.784 120.500 0.031 0.000 2.119 164 R HA -0.224 4.116 4.340 -0.000 0.000 0.246 164 R C 2.337 178.728 176.300 0.151 0.000 1.146 164 R CA 1.952 58.164 56.100 0.187 0.000 0.962 164 R CB -0.209 30.227 30.300 0.227 0.000 0.863 164 R HN 0.436 nan 8.270 nan 0.000 0.442 165 R N -1.147 119.365 120.500 0.020 0.000 2.339 165 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 165 R C 1.029 177.331 176.300 0.004 0.000 1.018 165 R CA 0.583 56.689 56.100 0.010 0.000 1.036 165 R CB 0.254 30.535 30.300 -0.031 0.000 0.899 165 R HN 0.578 nan 8.270 nan 0.000 0.473 166 G N 1.558 110.301 108.800 -0.096 0.000 2.141 166 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 166 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 166 G C -0.530 174.163 174.900 -0.344 0.000 0.982 166 G CA 0.150 45.164 45.100 -0.143 0.000 0.662 166 G HN 0.392 nan 8.290 nan 0.000 0.527 167 D N -0.204 119.916 120.400 -0.466 0.000 2.359 167 D HA 0.540 5.180 4.640 -0.000 0.000 0.230 167 D C 0.388 176.395 176.300 -0.488 0.000 1.118 167 D CA -0.930 52.888 54.000 -0.304 0.000 0.844 167 D CB -0.017 40.686 40.800 -0.161 0.000 1.059 167 D HN 0.052 nan 8.370 nan 0.000 0.493 168 F N 1.817 121.728 119.950 -0.066 0.000 2.819 168 F HA 0.121 4.648 4.527 -0.000 0.000 0.294 168 F C 2.045 177.825 175.800 -0.033 0.000 1.166 168 F CA -0.207 57.754 58.000 -0.065 0.000 1.374 168 F CB 0.370 39.313 39.000 -0.096 0.000 0.956 168 F HN 0.339 nan 8.300 nan 0.000 0.509 169 T N -3.501 111.090 114.554 0.062 0.000 3.044 169 T HA 0.334 4.684 4.350 -0.000 0.000 0.250 169 T C 1.185 175.905 174.700 0.033 0.000 1.081 169 T CA 0.339 62.469 62.100 0.050 0.000 1.040 169 T CB 0.060 68.946 68.868 0.029 0.000 0.962 169 T HN 0.194 nan 8.240 nan 0.000 0.506 170 G N 1.738 110.548 108.800 0.016 0.000 2.671 170 G HA2 0.617 4.577 3.960 -0.000 0.000 0.275 170 G HA3 0.617 4.577 3.960 -0.000 0.000 0.275 170 G C -2.890 172.029 174.900 0.031 0.000 1.368 170 G CA -1.990 43.118 45.100 0.014 0.000 1.044 170 G HN 0.101 nan 8.290 nan 0.000 0.543 171 P HA 0.147 nan 4.420 nan 0.000 0.267 171 P C 0.349 177.689 177.300 0.066 0.000 1.209 171 P CA 0.101 63.213 63.100 0.019 0.000 0.763 171 P CB 1.205 32.899 31.700 -0.010 0.000 0.816 172 S N 1.818 117.547 115.700 0.048 0.000 2.593 172 S HA 0.433 4.903 4.470 -0.000 0.000 0.236 172 S C 1.151 175.677 174.600 -0.124 0.000 0.991 172 S CA 0.094 58.350 58.200 0.094 0.000 0.963 172 S CB -0.756 62.522 63.200 0.130 0.000 0.865 172 S HN 0.690 nan 8.310 nan 0.000 0.488 173 G N 1.894 110.501 108.800 -0.322 0.000 2.574 173 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.286 173 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.286 173 G C 0.297 174.875 174.900 -0.537 0.000 1.212 173 G CA 0.262 44.931 45.100 -0.718 0.000 0.979 173 G HN 0.564 nan 8.290 nan 0.000 0.557 174 W N 1.073 122.234 121.300 -0.232 0.000 2.848 174 W HA 0.315 4.975 4.660 -0.000 0.000 0.241 174 W C 2.379 178.849 176.519 -0.083 0.000 1.289 174 W CA 0.369 57.649 57.345 -0.109 0.000 1.396 174 W CB -0.233 29.191 29.460 -0.060 0.000 1.138 174 W HN 0.297 nan 8.180 nan 0.000 0.677 175 L N -0.285 120.965 121.223 0.045 0.000 2.554 175 L HA 0.048 4.388 4.340 -0.000 0.000 0.226 175 L C 1.302 178.194 176.870 0.038 0.000 1.137 175 L CA 0.382 55.228 54.840 0.011 0.000 0.863 175 L CB -0.443 41.613 42.059 -0.005 0.000 0.985 175 L HN -0.231 nan 8.230 nan 0.000 0.451 176 S N -0.881 114.841 115.700 0.037 0.000 2.472 176 S HA 0.217 4.687 4.470 -0.000 0.000 0.303 176 S C 1.208 175.888 174.600 0.133 0.000 1.099 176 S CA -0.378 57.865 58.200 0.072 0.000 1.077 176 S CB 1.471 64.693 63.200 0.037 0.000 1.031 176 S HN 0.302 nan 8.310 nan 0.000 0.487 177 T N 2.684 117.369 114.554 0.217 0.000 2.977 177 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 177 T C 1.767 176.643 174.700 0.292 0.000 1.105 177 T CA 0.946 63.233 62.100 0.313 0.000 1.116 177 T CB -0.309 68.792 68.868 0.388 0.000 0.878 177 T HN 0.586 nan 8.240 nan 0.000 0.509 178 R N 1.890 122.524 120.500 0.224 0.000 2.091 178 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 178 R C 2.298 178.564 176.300 -0.057 0.000 1.136 178 R CA 2.237 58.258 56.100 -0.133 0.000 0.959 178 R CB -1.450 28.824 30.300 -0.043 0.000 0.856 178 R HN 0.460 nan 8.270 nan 0.000 0.437 179 T N -0.099 114.419 114.554 -0.060 0.000 2.788 179 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 179 T C 1.832 176.592 174.700 0.101 0.000 1.044 179 T CA 1.491 63.495 62.100 -0.160 0.000 1.139 179 T CB -0.319 68.235 68.868 -0.523 0.000 0.867 179 T HN 0.039 nan 8.240 nan 0.000 0.454 180 V N 0.427 120.477 119.914 0.226 0.000 2.295 180 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 180 V C 2.013 178.277 176.094 0.284 0.000 1.049 180 V CA 1.657 64.178 62.300 0.369 0.000 1.024 180 V CB -0.791 31.230 31.823 0.329 0.000 0.648 180 V HN 0.473 nan 8.190 nan 0.000 0.447 181 Y N 1.178 121.513 120.300 0.059 0.000 2.097 181 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 181 Y C 2.723 178.626 175.900 0.005 0.000 1.152 181 Y CA 2.136 60.209 58.100 -0.044 0.000 1.136 181 Y CB -0.073 38.189 38.460 -0.330 0.000 0.975 181 Y HN 0.221 nan 8.280 nan 0.000 0.498 182 E N -0.392 119.957 120.200 0.247 0.000 2.110 182 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 182 E C 2.066 178.842 176.600 0.293 0.000 0.988 182 E CA 1.108 57.692 56.400 0.306 0.000 0.804 182 E CB -0.800 29.156 29.700 0.426 0.000 0.745 182 E HN 0.541 nan 8.360 nan 0.000 0.458 183 F N 1.780 121.829 119.950 0.166 0.000 2.102 183 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 183 F C 2.266 178.005 175.800 -0.101 0.000 1.105 183 F CA 1.333 59.257 58.000 -0.127 0.000 1.239 183 F CB -0.537 38.545 39.000 0.136 0.000 0.991 183 F HN -0.019 nan 8.300 nan 0.000 0.474 184 A N 0.711 123.418 122.820 -0.188 0.000 1.883 184 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 184 A C 2.343 179.717 177.584 -0.350 0.000 1.186 184 A CA 2.069 53.911 52.037 -0.325 0.000 0.624 184 A CB -0.767 18.091 19.000 -0.238 0.000 0.822 184 A HN 0.485 nan 8.150 nan 0.000 0.444 185 R N -1.893 118.429 120.500 -0.296 0.000 2.073 185 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 185 R C 2.042 178.277 176.300 -0.109 0.000 1.134 185 R CA 1.522 57.489 56.100 -0.221 0.000 0.952 185 R CB -0.619 29.568 30.300 -0.189 0.000 0.850 185 R HN 0.577 nan 8.270 nan 0.000 0.433 186 F N 2.121 121.909 119.950 -0.271 0.000 2.095 186 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 186 F C 2.492 178.186 175.800 -0.176 0.000 1.104 186 F CA 1.875 59.752 58.000 -0.205 0.000 1.232 186 F CB -0.590 37.981 39.000 -0.715 0.000 0.987 186 F HN 0.031 nan 8.300 nan 0.000 0.475 187 S N 0.779 116.082 115.700 -0.662 0.000 2.355 187 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 187 S C 2.327 176.652 174.600 -0.459 0.000 1.031 187 S CA 0.990 58.767 58.200 -0.705 0.000 0.993 187 S CB -1.385 61.342 63.200 -0.789 0.000 0.859 187 S HN 0.501 nan 8.310 nan 0.000 0.453 188 A N 0.899 123.509 122.820 -0.349 0.000 1.908 188 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 188 A C 2.116 179.644 177.584 -0.094 0.000 1.181 188 A CA 1.746 53.641 52.037 -0.236 0.000 0.627 188 A CB -1.424 17.446 19.000 -0.216 0.000 0.818 188 A HN 0.734 nan 8.150 nan 0.000 0.445 189 Y N 0.454 120.674 120.300 -0.133 0.000 2.181 189 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 189 Y C 2.028 178.019 175.900 0.151 0.000 1.146 189 Y CA 1.695 59.843 58.100 0.081 0.000 1.164 189 Y CB -0.092 38.491 38.460 0.204 0.000 0.982 189 Y HN 0.244 nan 8.280 nan 0.000 0.515 190 I N 0.296 120.804 120.570 -0.103 0.000 2.252 190 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 190 I C 2.657 178.830 176.117 0.093 0.000 1.102 190 I CA 1.400 62.680 61.300 -0.034 0.000 1.385 190 I CB -1.896 35.963 38.000 -0.235 0.000 1.064 190 I HN 0.369 nan 8.210 nan 0.000 0.414 191 A N 0.009 122.797 122.820 -0.053 0.000 1.908 191 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 191 A C 2.220 179.854 177.584 0.083 0.000 1.181 191 A CA 1.646 53.667 52.037 -0.028 0.000 0.627 191 A CB -1.285 17.456 19.000 -0.431 0.000 0.818 191 A HN 0.563 nan 8.150 nan 0.000 0.445 192 W N 1.008 122.204 121.300 -0.173 0.000 2.338 192 W HA -0.167 4.493 4.660 -0.000 0.000 0.304 192 W C 1.842 178.223 176.519 -0.230 0.000 1.212 192 W CA 2.166 59.404 57.345 -0.177 0.000 1.264 192 W CB 0.096 29.445 29.460 -0.185 0.000 1.142 192 W HN 0.136 nan 8.180 nan 0.000 0.512 193 K N -1.006 119.211 120.400 -0.305 0.000 2.243 193 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 193 K C 1.231 177.431 176.600 -0.667 0.000 1.051 193 K CA 1.011 56.898 56.287 -0.668 0.000 0.970 193 K CB -0.620 31.362 32.500 -0.863 0.000 0.755 193 K HN 0.238 nan 8.250 nan 0.000 0.465 194 F N -0.162 119.758 119.950 -0.050 0.000 2.746 194 F HA 0.120 4.647 4.527 -0.000 0.000 0.320 194 F C 1.468 177.293 175.800 0.043 0.000 1.097 194 F CA -0.590 57.439 58.000 0.050 0.000 1.195 194 F CB 0.254 39.353 39.000 0.166 0.000 1.056 194 F HN -0.084 nan 8.300 nan 0.000 0.562 195 D N 1.247 121.745 120.400 0.163 0.000 2.190 195 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 195 D C 1.950 178.281 176.300 0.052 0.000 0.992 195 D CA 1.911 55.999 54.000 0.148 0.000 0.854 195 D CB -0.009 40.869 40.800 0.129 0.000 0.936 195 D HN 0.342 nan 8.370 nan 0.000 0.462 196 D N -0.187 120.230 120.400 0.030 0.000 2.263 196 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 196 D C 1.905 178.225 176.300 0.034 0.000 0.971 196 D CA 0.655 54.662 54.000 0.011 0.000 0.867 196 D CB -0.345 40.447 40.800 -0.014 0.000 0.929 196 D HN 0.384 nan 8.370 nan 0.000 0.492 197 L N 0.119 121.400 121.223 0.096 0.000 2.609 197 L HA 0.183 4.523 4.340 -0.000 0.000 0.230 197 L C 0.525 177.456 176.870 0.101 0.000 1.087 197 L CA -0.131 54.793 54.840 0.140 0.000 0.874 197 L CB 0.865 43.104 42.059 0.301 0.000 1.114 197 L HN -0.178 nan 8.230 nan 0.000 0.488 198 V N 0.182 120.050 119.914 -0.078 0.000 2.539 198 V HA 0.141 4.261 4.120 -0.000 0.000 0.292 198 V C 0.373 176.185 176.094 -0.469 0.000 1.045 198 V CA -0.312 61.733 62.300 -0.426 0.000 0.945 198 V CB 1.945 33.278 31.823 -0.816 0.000 0.993 198 V HN 0.126 nan 8.190 nan 0.000 0.464 199 D N 1.530 121.547 120.400 -0.639 0.000 2.490 199 D HA 0.164 4.804 4.640 -0.000 0.000 0.244 199 D C 0.328 176.307 176.300 -0.534 0.000 0.979 199 D CA 0.633 54.226 54.000 -0.677 0.000 0.924 199 D CB 0.987 40.992 40.800 -1.325 0.000 1.075 199 D HN 0.665 nan 8.370 nan 0.000 0.488 200 E N -0.600 119.251 120.200 -0.582 0.000 2.367 200 E HA 0.413 4.763 4.350 -0.000 0.000 0.273 200 E C -1.360 175.029 176.600 -0.351 0.000 0.903 200 E CA -0.658 55.567 56.400 -0.291 0.000 0.764 200 E CB 2.268 31.862 29.700 -0.177 0.000 1.252 200 E HN -0.055 nan 8.360 nan 0.000 0.446 201 Y N 0.160 120.540 120.300 0.133 0.000 2.446 201 Y HA 0.440 4.990 4.550 -0.000 0.000 0.338 201 Y C 0.263 176.347 175.900 0.308 0.000 1.055 201 Y CA -0.603 57.553 58.100 0.094 0.000 1.101 201 Y CB 2.292 40.754 38.460 0.004 0.000 1.221 201 Y HN 0.334 nan 8.280 nan 0.000 0.460 202 S N -0.216 115.696 115.700 0.353 0.000 2.513 202 S HA 0.312 4.782 4.470 -0.000 0.000 0.299 202 S C 0.727 175.457 174.600 0.217 0.000 1.087 202 S CA -0.095 58.221 58.200 0.193 0.000 1.012 202 S CB 1.023 64.315 63.200 0.154 0.000 1.044 202 S HN 0.835 nan 8.310 nan 0.000 0.485 203 T N 2.471 117.165 114.554 0.233 0.000 2.809 203 T HA 0.280 4.630 4.350 -0.000 0.000 0.260 203 T C 0.695 175.702 174.700 0.512 0.000 1.039 203 T CA 0.629 62.956 62.100 0.379 0.000 1.141 203 T CB -0.293 68.871 68.868 0.493 0.000 0.869 203 T HN 0.616 nan 8.240 nan 0.000 0.437 204 M N 0.734 120.540 119.600 0.343 0.000 2.520 204 M HA 0.422 4.902 4.480 -0.000 0.000 0.283 204 M C -1.654 174.717 176.300 0.118 0.000 1.237 204 M CA -0.792 54.697 55.300 0.314 0.000 0.885 204 M CB 2.466 35.219 32.600 0.255 0.000 1.727 204 M HN 0.007 nan 8.290 nan 0.000 0.468 205 N N 1.198 119.911 118.700 0.021 0.000 2.444 205 N HA 0.230 4.970 4.740 -0.000 0.000 0.262 205 N C -1.053 174.438 175.510 -0.033 0.000 0.974 205 N CA 0.069 53.007 53.050 -0.187 0.000 0.933 205 N CB 0.749 38.779 38.487 -0.762 0.000 1.137 205 N HN 0.680 nan 8.380 nan 0.000 0.498 206 E N 1.829 121.992 120.200 -0.063 0.000 2.230 206 E HA -0.166 4.184 4.350 -0.000 0.000 0.206 206 E C -1.745 174.755 176.600 -0.166 0.000 1.309 206 E CA 0.051 56.379 56.400 -0.121 0.000 0.697 206 E CB -0.602 29.127 29.700 0.047 0.000 1.146 206 E HN 0.671 nan 8.360 nan 0.000 0.363 207 P HA -0.238 nan 4.420 nan 0.000 0.218 207 P C 1.136 178.251 177.300 -0.309 0.000 1.148 207 P CA 1.632 64.585 63.100 -0.244 0.000 0.822 207 P CB -0.035 31.532 31.700 -0.223 0.000 0.784 208 N N 0.431 118.850 118.700 -0.469 0.000 2.149 208 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 208 N C 1.643 176.970 175.510 -0.304 0.000 1.019 208 N CA 1.206 54.049 53.050 -0.344 0.000 0.857 208 N CB -1.743 36.451 38.487 -0.488 0.000 0.997 208 N HN 0.076 nan 8.380 nan 0.000 0.426 209 V N 0.926 120.592 119.914 -0.413 0.000 2.379 209 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 209 V C 2.667 178.454 176.094 -0.513 0.000 1.044 209 V CA 0.993 62.993 62.300 -0.499 0.000 1.036 209 V CB -0.442 31.028 31.823 -0.589 0.000 0.664 209 V HN 0.122 nan 8.190 nan 0.000 0.453 210 V N 1.144 120.752 119.914 -0.511 0.000 2.231 210 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 210 V C 2.624 178.663 176.094 -0.093 0.000 1.054 210 V CA 2.532 64.633 62.300 -0.331 0.000 1.015 210 V CB -1.514 30.190 31.823 -0.198 0.000 0.638 210 V HN 0.606 nan 8.190 nan 0.000 0.444 211 G N -0.651 108.130 108.800 -0.031 0.000 2.403 211 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 211 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 211 G C 1.577 176.557 174.900 0.133 0.000 1.154 211 G CA 0.864 46.056 45.100 0.153 0.000 0.784 211 G HN 0.609 nan 8.290 nan 0.000 0.538 212 G N 0.821 109.607 108.800 -0.024 0.000 2.404 212 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.215 212 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.215 212 G C 1.755 176.591 174.900 -0.107 0.000 1.174 212 G CA 0.593 45.662 45.100 -0.052 0.000 0.780 212 G HN 0.385 nan 8.290 nan 0.000 0.537 213 L N 0.680 121.751 121.223 -0.253 0.000 2.131 213 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 213 L C 3.150 179.889 176.870 -0.218 0.000 1.087 213 L CA 0.766 55.403 54.840 -0.338 0.000 0.767 213 L CB -0.680 40.905 42.059 -0.791 0.000 0.917 213 L HN 0.330 nan 8.230 nan 0.000 0.441 214 G N -0.529 108.135 108.800 -0.226 0.000 2.442 214 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 214 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 214 G C 1.017 175.561 174.900 -0.592 0.000 1.141 214 G CA 0.897 45.705 45.100 -0.487 0.000 0.763 214 G HN 0.420 nan 8.290 nan 0.000 0.554 215 Y N -2.063 118.248 120.300 0.019 0.000 2.610 215 Y HA 0.397 4.947 4.550 -0.000 0.000 0.254 215 Y C 1.630 177.563 175.900 0.055 0.000 1.110 215 Y CA -0.319 57.827 58.100 0.076 0.000 1.238 215 Y CB 0.870 39.401 38.460 0.118 0.000 1.322 215 Y HN 0.034 nan 8.280 nan 0.000 0.547 216 V N -1.762 118.232 119.914 0.134 0.000 3.278 216 V HA 0.270 4.390 4.120 -0.000 0.000 0.215 216 V C 1.641 177.755 176.094 0.033 0.000 1.287 216 V CA 0.589 62.956 62.300 0.112 0.000 1.302 216 V CB -0.451 31.475 31.823 0.173 0.000 1.228 216 V HN 0.196 nan 8.190 nan 0.000 0.523 217 G N 1.633 110.423 108.800 -0.017 0.000 3.197 217 G HA2 0.257 4.217 3.960 -0.000 0.000 0.257 217 G HA3 0.257 4.217 3.960 -0.000 0.000 0.257 217 G C 1.092 175.962 174.900 -0.049 0.000 0.835 217 G CA 0.665 45.734 45.100 -0.051 0.000 2.001 217 G HN 0.510 nan 8.290 nan 0.000 0.625 218 V N -1.176 118.731 119.914 -0.011 0.000 2.970 218 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 218 V C 2.206 178.340 176.094 0.067 0.000 1.100 218 V CA 1.265 63.578 62.300 0.022 0.000 1.122 218 V CB -0.318 31.514 31.823 0.014 0.000 0.721 218 V HN 0.432 nan 8.190 nan 0.000 0.483 219 K N 2.026 122.456 120.400 0.049 0.000 2.362 219 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 219 K C 2.333 179.003 176.600 0.117 0.000 1.046 219 K CA 1.363 57.696 56.287 0.076 0.000 0.952 219 K CB -0.258 32.277 32.500 0.059 0.000 0.753 219 K HN 0.771 nan 8.250 nan 0.000 0.466 220 S N 0.088 115.845 115.700 0.094 0.000 2.474 220 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 220 S C 1.458 176.292 174.600 0.390 0.000 0.997 220 S CA 0.624 58.909 58.200 0.142 0.000 0.949 220 S CB -0.374 62.745 63.200 -0.134 0.000 0.766 220 S HN 0.403 nan 8.310 nan 0.000 0.517 221 G N 0.582 109.613 108.800 0.385 0.000 2.225 221 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 221 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 221 G C -0.321 174.998 174.900 0.699 0.000 1.060 221 G CA -0.003 45.434 45.100 0.562 0.000 0.833 221 G HN 0.424 nan 8.290 nan 0.000 0.498 222 F N 1.454 121.404 119.950 -0.000 0.000 2.404 222 F HA 0.512 5.039 4.527 -0.000 0.000 0.339 222 F C -1.204 173.915 175.800 -1.136 0.000 1.105 222 F CA -2.948 54.766 58.000 -0.476 0.000 1.087 222 F CB 1.660 40.476 39.000 -0.307 0.000 1.143 222 F HN -0.064 nan 8.300 nan 0.000 0.491 223 P HA 0.116 nan 4.420 nan 0.000 0.271 223 P C -2.393 174.328 177.300 -0.965 0.000 1.218 223 P CA -1.322 60.492 63.100 -2.143 0.000 0.780 223 P CB 0.947 31.488 31.700 -1.931 0.000 0.901 224 P HA 0.056 nan 4.420 nan 0.000 0.255 224 P C 0.789 177.928 177.300 -0.269 0.000 1.248 224 P CA 0.404 63.177 63.100 -0.545 0.000 0.807 224 P CB -0.255 31.398 31.700 -0.078 0.000 1.150 225 G N 0.453 109.052 108.800 -0.335 0.000 2.338 225 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 225 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 225 G C -0.662 174.309 174.900 0.119 0.000 1.040 225 G CA -0.042 45.063 45.100 0.010 0.000 1.004 225 G HN 0.489 nan 8.290 nan 0.000 0.509 226 Y N -0.004 120.279 120.300 -0.029 0.000 2.334 226 Y HA 0.578 5.128 4.550 -0.000 0.000 0.336 226 Y C 0.171 176.166 175.900 0.158 0.000 0.960 226 Y CA -1.715 56.456 58.100 0.118 0.000 1.164 226 Y CB 1.149 39.758 38.460 0.248 0.000 1.155 226 Y HN 0.253 nan 8.280 nan 0.000 0.478 227 L N 6.245 127.283 121.223 -0.309 0.000 2.385 227 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 227 L C -0.574 176.168 176.870 -0.214 0.000 1.106 227 L CA 0.475 55.193 54.840 -0.203 0.000 0.856 227 L CB 0.078 41.994 42.059 -0.238 0.000 1.186 227 L HN 0.606 nan 8.230 nan 0.000 0.453 228 S N 4.221 119.923 115.700 0.004 0.000 2.481 228 S HA 0.299 4.769 4.470 -0.000 0.000 0.262 228 S C 0.721 175.396 174.600 0.125 0.000 1.061 228 S CA -0.589 57.635 58.200 0.039 0.000 1.039 228 S CB 0.007 63.364 63.200 0.262 0.000 1.170 228 S HN 0.397 nan 8.310 nan 0.000 0.437 229 F N 2.568 122.528 119.950 0.016 0.000 2.120 229 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 229 F C 2.473 178.250 175.800 -0.038 0.000 1.095 229 F CA 1.889 59.879 58.000 -0.017 0.000 1.249 229 F CB -0.557 38.419 39.000 -0.040 0.000 0.995 229 F HN 0.764 nan 8.300 nan 0.000 0.480 230 E N 0.461 120.754 120.200 0.155 0.000 2.051 230 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 230 E C 2.320 178.900 176.600 -0.034 0.000 0.991 230 E CA 1.060 57.480 56.400 0.035 0.000 0.799 230 E CB -0.222 29.479 29.700 0.002 0.000 0.748 230 E HN 0.362 nan 8.360 nan 0.000 0.449 231 L N 0.430 121.625 121.223 -0.046 0.000 2.131 231 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 231 L C 2.779 179.443 176.870 -0.344 0.000 1.092 231 L CA 0.920 55.640 54.840 -0.200 0.000 0.759 231 L CB -0.470 41.490 42.059 -0.163 0.000 0.903 231 L HN 0.162 nan 8.230 nan 0.000 0.435 232 S N 0.075 115.690 115.700 -0.141 0.000 2.368 232 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 232 S C 2.148 176.721 174.600 -0.045 0.000 1.030 232 S CA 1.270 59.433 58.200 -0.061 0.000 0.999 232 S CB -0.032 63.250 63.200 0.136 0.000 0.844 232 S HN 0.343 nan 8.310 nan 0.000 0.459 233 R N 0.353 120.832 120.500 -0.035 0.000 2.073 233 R HA -0.011 4.329 4.340 -0.000 0.000 0.234 233 R C 2.760 179.073 176.300 0.022 0.000 1.134 233 R CA 1.579 57.667 56.100 -0.020 0.000 0.952 233 R CB -0.365 29.903 30.300 -0.053 0.000 0.850 233 R HN 0.363 nan 8.270 nan 0.000 0.433 234 R N 0.585 121.059 120.500 -0.043 0.000 2.083 234 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 234 R C 2.252 178.574 176.300 0.036 0.000 1.137 234 R CA 1.628 57.717 56.100 -0.019 0.000 0.951 234 R CB -0.308 29.935 30.300 -0.096 0.000 0.851 234 R HN 0.251 nan 8.270 nan 0.000 0.434 235 A N 0.836 123.607 122.820 -0.081 0.000 1.892 235 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 235 A C 2.143 179.767 177.584 0.067 0.000 1.188 235 A CA 1.739 53.771 52.037 -0.009 0.000 0.631 235 A CB -0.450 18.467 19.000 -0.139 0.000 0.822 235 A HN 0.271 nan 8.150 nan 0.000 0.447 236 M N -2.189 117.469 119.600 0.096 0.000 2.117 236 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 236 M C 2.120 178.542 176.300 0.204 0.000 1.065 236 M CA 1.292 56.707 55.300 0.192 0.000 1.114 236 M CB -1.569 31.237 32.600 0.344 0.000 1.361 236 M HN 0.605 nan 8.290 nan 0.000 0.408 237 Y N 1.871 122.226 120.300 0.093 0.000 2.097 237 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 237 Y C 2.229 178.157 175.900 0.047 0.000 1.152 237 Y CA 1.940 60.081 58.100 0.068 0.000 1.136 237 Y CB -0.358 38.127 38.460 0.042 0.000 0.975 237 Y HN 0.312 nan 8.280 nan 0.000 0.498 238 N N 0.377 119.200 118.700 0.206 0.000 2.120 238 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 238 N C 2.010 177.557 175.510 0.063 0.000 1.024 238 N CA 1.690 54.848 53.050 0.181 0.000 0.852 238 N CB -0.533 38.131 38.487 0.295 0.000 1.003 238 N HN 0.483 nan 8.380 nan 0.000 0.424 239 I N 0.624 121.130 120.570 -0.106 0.000 2.394 239 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 239 I C 1.810 177.803 176.117 -0.206 0.000 1.136 239 I CA 0.617 61.663 61.300 -0.425 0.000 1.425 239 I CB 0.089 37.686 38.000 -0.672 0.000 1.079 239 I HN 0.030 nan 8.210 nan 0.000 0.425 240 I N 0.631 121.097 120.570 -0.174 0.000 2.113 240 I HA -0.364 3.806 4.170 -0.000 0.000 0.238 240 I C 2.632 178.626 176.117 -0.205 0.000 1.070 240 I CA 1.824 62.949 61.300 -0.292 0.000 1.332 240 I CB -0.492 37.233 38.000 -0.459 0.000 1.044 240 I HN 0.355 nan 8.210 nan 0.000 0.402 241 Q N 1.157 120.826 119.800 -0.219 0.000 2.226 241 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 241 Q C 2.181 178.181 176.000 0.001 0.000 0.975 241 Q CA 1.467 57.190 55.803 -0.133 0.000 0.866 241 Q CB -0.498 28.151 28.738 -0.147 0.000 0.915 241 Q HN 0.487 nan 8.270 nan 0.000 0.440 242 A N 1.596 124.461 122.820 0.076 0.000 1.902 242 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 242 A C 1.955 179.697 177.584 0.264 0.000 1.181 242 A CA 1.723 53.907 52.037 0.246 0.000 0.623 242 A CB -0.952 18.261 19.000 0.355 0.000 0.818 242 A HN 0.689 nan 8.150 nan 0.000 0.443 243 H N 0.026 119.145 119.070 0.081 0.000 2.321 243 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 243 H C 2.110 177.460 175.328 0.037 0.000 1.087 243 H CA 2.140 58.246 56.048 0.096 0.000 1.319 243 H CB -0.370 29.375 29.762 -0.029 0.000 1.379 243 H HN 0.355 nan 8.280 nan 0.000 0.501 244 A N 1.385 124.071 122.820 -0.223 0.000 1.883 244 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 244 A C 2.394 179.884 177.584 -0.156 0.000 1.186 244 A CA 1.746 53.627 52.037 -0.260 0.000 0.624 244 A CB -0.398 18.503 19.000 -0.165 0.000 0.822 244 A HN 0.432 nan 8.150 nan 0.000 0.444 245 R N -0.387 120.061 120.500 -0.087 0.000 2.115 245 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 245 R C 2.346 178.567 176.300 -0.133 0.000 1.111 245 R CA 1.291 57.344 56.100 -0.077 0.000 0.976 245 R CB -1.083 29.193 30.300 -0.041 0.000 0.870 245 R HN 0.540 nan 8.270 nan 0.000 0.445 246 A N 0.521 123.252 122.820 -0.149 0.000 1.898 246 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 246 A C 2.074 179.511 177.584 -0.246 0.000 1.181 246 A CA 1.023 52.898 52.037 -0.271 0.000 0.620 246 A CB -0.724 18.100 19.000 -0.294 0.000 0.819 246 A HN 0.365 nan 8.150 nan 0.000 0.442 247 Y N 1.337 121.408 120.300 -0.380 0.000 2.097 247 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 247 Y C 1.964 177.721 175.900 -0.238 0.000 1.152 247 Y CA 2.316 60.217 58.100 -0.332 0.000 1.136 247 Y CB -0.262 37.951 38.460 -0.412 0.000 0.975 247 Y HN 0.360 nan 8.280 nan 0.000 0.498 248 D N -0.331 120.079 120.400 0.017 0.000 2.123 248 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 248 D C 2.377 178.580 176.300 -0.162 0.000 0.992 248 D CA 1.566 55.536 54.000 -0.050 0.000 0.833 248 D CB -1.039 39.751 40.800 -0.017 0.000 0.954 248 D HN 0.553 nan 8.370 nan 0.000 0.455 249 G N 0.814 109.496 108.800 -0.196 0.000 2.446 249 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 249 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 249 G C 1.810 176.547 174.900 -0.272 0.000 1.168 249 G CA 0.582 45.542 45.100 -0.234 0.000 0.771 249 G HN 0.283 nan 8.290 nan 0.000 0.551 250 I N 0.213 120.571 120.570 -0.353 0.000 2.226 250 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 250 I C 2.648 178.547 176.117 -0.363 0.000 1.100 250 I CA 0.944 61.981 61.300 -0.439 0.000 1.374 250 I CB -0.088 37.539 38.000 -0.622 0.000 1.057 250 I HN -0.022 nan 8.210 nan 0.000 0.413 251 K N 0.776 120.950 120.400 -0.375 0.000 2.280 251 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 251 K C 2.181 178.678 176.600 -0.172 0.000 1.047 251 K CA 1.561 57.671 56.287 -0.295 0.000 0.942 251 K CB -0.517 31.766 32.500 -0.363 0.000 0.739 251 K HN 0.437 nan 8.250 nan 0.000 0.457 252 S N -0.495 115.108 115.700 -0.161 0.000 2.515 252 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 252 S C 1.748 176.299 174.600 -0.082 0.000 0.987 252 S CA 0.659 58.793 58.200 -0.109 0.000 0.936 252 S CB 0.176 63.306 63.200 -0.116 0.000 0.766 252 S HN 0.012 nan 8.310 nan 0.000 0.528 253 V N -0.412 119.448 119.914 -0.091 0.000 3.497 253 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 253 V C 0.385 176.476 176.094 -0.005 0.000 1.474 253 V CA 0.578 62.864 62.300 -0.022 0.000 1.025 253 V CB 1.066 32.882 31.823 -0.012 0.000 0.820 253 V HN 0.523 nan 8.190 nan 0.000 0.437 254 S N -0.769 114.898 115.700 -0.055 0.000 2.564 254 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 254 S C 0.110 174.698 174.600 -0.019 0.000 1.124 254 S CA -0.626 57.568 58.200 -0.010 0.000 0.869 254 S CB 1.831 65.032 63.200 0.002 0.000 1.105 254 S HN 0.067 nan 8.310 nan 0.000 0.472 255 K N 1.743 122.157 120.400 0.024 0.000 2.367 255 K HA 0.227 4.547 4.320 -0.000 0.000 0.194 255 K C 0.110 176.745 176.600 0.058 0.000 1.027 255 K CA 0.151 56.453 56.287 0.025 0.000 1.075 255 K CB -0.035 32.484 32.500 0.031 0.000 0.845 255 K HN 0.458 nan 8.250 nan 0.000 0.529 256 K N 1.757 122.220 120.400 0.105 0.000 2.276 256 K HA 0.096 4.416 4.320 -0.000 0.000 0.259 256 K C -2.517 174.203 176.600 0.199 0.000 1.001 256 K CA -1.626 54.751 56.287 0.150 0.000 0.927 256 K CB 0.022 32.617 32.500 0.159 0.000 0.969 256 K HN -0.180 nan 8.250 nan 0.000 0.490 257 P HA 0.009 nan 4.420 nan 0.000 0.268 257 P C -1.172 176.424 177.300 0.494 0.000 1.204 257 P CA -0.100 63.228 63.100 0.380 0.000 0.768 257 P CB 0.630 32.609 31.700 0.464 0.000 0.842 258 V N 3.501 123.661 119.914 0.410 0.000 2.483 258 V HA 0.711 4.831 4.120 -0.000 0.000 0.297 258 V C 0.694 176.873 176.094 0.141 0.000 1.027 258 V CA -0.178 62.306 62.300 0.307 0.000 0.855 258 V CB 1.468 33.277 31.823 -0.023 0.000 0.995 258 V HN 0.768 nan 8.190 nan 0.000 0.424 259 G N 3.570 112.169 108.800 -0.335 0.000 3.251 259 G HA2 0.873 4.833 3.960 -0.000 0.000 0.248 259 G HA3 0.873 4.833 3.960 -0.000 0.000 0.248 259 G C -1.337 173.187 174.900 -0.626 0.000 1.320 259 G CA -0.633 43.792 45.100 -1.124 0.000 0.982 259 G HN 0.602 nan 8.290 nan 0.000 0.575 260 I N -0.734 119.391 120.570 -0.742 0.000 2.894 260 I HA 0.531 4.701 4.170 -0.000 0.000 0.302 260 I C -1.359 174.580 176.117 -0.298 0.000 1.188 260 I CA -1.134 59.944 61.300 -0.372 0.000 1.014 260 I CB 2.532 40.319 38.000 -0.354 0.000 1.242 260 I HN 0.297 nan 8.210 nan 0.000 0.430 261 I N 5.817 126.323 120.570 -0.107 0.000 2.404 261 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 261 I C -1.463 174.699 176.117 0.075 0.000 0.992 261 I CA -0.564 60.740 61.300 0.007 0.000 1.149 261 I CB 1.754 39.772 38.000 0.029 0.000 1.315 261 I HN 0.410 nan 8.210 nan 0.000 0.446 262 Y N 4.667 124.959 120.300 -0.013 0.000 2.545 262 Y HA 0.723 5.273 4.550 -0.000 0.000 0.348 262 Y C -0.402 175.516 175.900 0.030 0.000 1.002 262 Y CA -0.976 57.105 58.100 -0.030 0.000 1.039 262 Y CB 1.971 40.514 38.460 0.139 0.000 1.271 262 Y HN 0.567 nan 8.280 nan 0.000 0.467 263 A N 4.916 127.482 122.820 -0.422 0.000 2.309 263 A HA 0.480 4.800 4.320 -0.000 0.000 0.290 263 A C -0.932 176.605 177.584 -0.079 0.000 1.206 263 A CA -0.521 51.383 52.037 -0.222 0.000 0.850 263 A CB -0.128 18.677 19.000 -0.326 0.000 1.118 263 A HN 0.737 nan 8.150 nan 0.000 0.523 264 N N 1.258 120.016 118.700 0.098 0.000 2.314 264 N HA 0.468 5.208 4.740 -0.000 0.000 0.304 264 N C -1.022 174.520 175.510 0.053 0.000 1.073 264 N CA -0.298 52.858 53.050 0.177 0.000 0.822 264 N CB 2.132 40.825 38.487 0.344 0.000 1.280 264 N HN 0.482 nan 8.380 nan 0.000 0.489 265 S N -0.016 115.617 115.700 -0.112 0.000 2.537 265 S HA 0.321 4.791 4.470 -0.000 0.000 0.301 265 S C -0.147 174.221 174.600 -0.387 0.000 1.092 265 S CA -0.595 57.398 58.200 -0.346 0.000 1.048 265 S CB 1.632 64.396 63.200 -0.728 0.000 1.053 265 S HN 0.468 nan 8.310 nan 0.000 0.501 266 S N 2.509 118.153 115.700 -0.094 0.000 2.439 266 S HA 0.460 4.930 4.470 -0.000 0.000 0.282 266 S C -0.860 173.581 174.600 -0.266 0.000 1.170 266 S CA -0.576 57.605 58.200 -0.031 0.000 1.054 266 S CB -0.545 62.813 63.200 0.262 0.000 0.956 266 S HN 0.411 nan 8.310 nan 0.000 0.490 267 F N 4.175 124.114 119.950 -0.018 0.000 2.438 267 F HA 0.415 4.942 4.527 -0.000 0.000 0.356 267 F C 1.021 176.773 175.800 -0.080 0.000 1.099 267 F CA -0.250 57.703 58.000 -0.079 0.000 1.185 267 F CB 0.836 39.761 39.000 -0.125 0.000 1.115 267 F HN 0.359 nan 8.300 nan 0.000 0.526 268 Q N 4.979 124.782 119.800 0.005 0.000 2.356 268 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 268 Q C -2.655 173.299 176.000 -0.076 0.000 1.058 268 Q CA -2.339 53.427 55.803 -0.062 0.000 0.802 268 Q CB 2.427 31.030 28.738 -0.224 0.000 1.303 268 Q HN 0.247 nan 8.270 nan 0.000 0.444 269 P HA 0.056 nan 4.420 nan 0.000 0.280 269 P C 0.573 177.816 177.300 -0.096 0.000 1.244 269 P CA -0.398 62.670 63.100 -0.053 0.000 0.784 269 P CB 1.016 32.704 31.700 -0.020 0.000 0.913 270 L N 3.285 124.446 121.223 -0.103 0.000 1.994 270 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 270 L C 1.049 177.885 176.870 -0.056 0.000 1.071 270 L CA 2.403 57.169 54.840 -0.123 0.000 0.745 270 L CB -0.827 41.181 42.059 -0.085 0.000 0.892 270 L HN 0.590 nan 8.230 nan 0.000 0.431 271 T N -4.551 109.988 114.554 -0.025 0.000 2.888 271 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 271 T C 0.390 175.090 174.700 0.000 0.000 1.063 271 T CA -0.081 62.017 62.100 -0.003 0.000 1.010 271 T CB 1.114 69.986 68.868 0.007 0.000 1.214 271 T HN 0.273 nan 8.240 nan 0.000 0.533 272 D N -0.529 119.876 120.400 0.009 0.000 2.392 272 D HA -0.012 4.628 4.640 -0.000 0.000 0.228 272 D C 1.174 177.479 176.300 0.009 0.000 1.003 272 D CA 0.147 54.153 54.000 0.011 0.000 0.917 272 D CB -0.251 40.558 40.800 0.015 0.000 0.890 272 D HN 0.329 nan 8.370 nan 0.000 0.532 273 K N -0.056 120.348 120.400 0.007 0.000 2.404 273 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 273 K C 0.371 176.974 176.600 0.005 0.000 1.023 273 K CA 0.207 56.498 56.287 0.007 0.000 1.094 273 K CB 0.157 32.663 32.500 0.010 0.000 0.841 273 K HN 0.379 nan 8.250 nan 0.000 0.523 274 D N -0.103 120.297 120.400 -0.001 0.000 2.501 274 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 274 D C 1.147 177.436 176.300 -0.019 0.000 1.202 274 D CA -0.093 53.903 54.000 -0.007 0.000 0.829 274 D CB 0.512 41.306 40.800 -0.010 0.000 1.023 274 D HN 0.118 nan 8.370 nan 0.000 0.499 275 M N 0.386 119.979 119.600 -0.011 0.000 2.279 275 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 275 M C 1.954 178.238 176.300 -0.028 0.000 1.062 275 M CA 1.239 56.532 55.300 -0.012 0.000 1.099 275 M CB -0.470 32.131 32.600 0.001 0.000 1.394 275 M HN 0.140 nan 8.290 nan 0.000 0.426 276 E N 0.034 120.217 120.200 -0.029 0.000 2.112 276 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 276 E C 2.012 178.560 176.600 -0.086 0.000 0.979 276 E CA 0.831 57.208 56.400 -0.039 0.000 0.814 276 E CB 0.158 29.848 29.700 -0.017 0.000 0.762 276 E HN 0.394 nan 8.360 nan 0.000 0.460 277 A N 0.738 123.506 122.820 -0.087 0.000 1.948 277 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 277 A C 2.366 179.724 177.584 -0.376 0.000 1.177 277 A CA 1.525 53.454 52.037 -0.180 0.000 0.636 277 A CB -0.785 18.186 19.000 -0.049 0.000 0.815 277 A HN 0.224 nan 8.150 nan 0.000 0.449 278 V N 0.284 120.071 119.914 -0.212 0.000 2.255 278 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 278 V C 2.438 178.379 176.094 -0.254 0.000 1.051 278 V CA 2.479 64.664 62.300 -0.191 0.000 1.018 278 V CB -0.999 30.794 31.823 -0.049 0.000 0.641 278 V HN 0.713 nan 8.190 nan 0.000 0.445 279 E N -0.252 119.855 120.200 -0.155 0.000 2.085 279 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 279 E C 2.195 178.698 176.600 -0.162 0.000 0.994 279 E CA 1.683 58.029 56.400 -0.090 0.000 0.801 279 E CB -0.312 29.374 29.700 -0.023 0.000 0.743 279 E HN 0.553 nan 8.360 nan 0.000 0.453 280 M N 0.766 120.211 119.600 -0.259 0.000 2.086 280 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 280 M C 2.619 178.618 176.300 -0.501 0.000 1.067 280 M CA 1.536 56.670 55.300 -0.277 0.000 1.116 280 M CB -0.392 32.077 32.600 -0.220 0.000 1.348 280 M HN 0.157 nan 8.290 nan 0.000 0.407 281 A N 0.459 122.663 122.820 -1.026 0.000 1.908 281 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 281 A C 1.943 178.914 177.584 -1.022 0.000 1.181 281 A CA 1.991 53.328 52.037 -1.167 0.000 0.627 281 A CB -0.763 17.382 19.000 -1.425 0.000 0.818 281 A HN 0.564 nan 8.150 nan 0.000 0.445 282 E N -0.287 119.449 120.200 -0.774 0.000 2.072 282 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 282 E C 1.866 178.192 176.600 -0.458 0.000 0.985 282 E CA 1.008 57.029 56.400 -0.631 0.000 0.801 282 E CB -0.201 29.239 29.700 -0.433 0.000 0.750 282 E HN 0.551 nan 8.360 nan 0.000 0.452 283 N N 1.296 119.936 118.700 -0.100 0.000 2.043 283 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 283 N C 1.334 176.970 175.510 0.210 0.000 1.037 283 N CA 1.328 54.484 53.050 0.177 0.000 0.851 283 N CB -0.340 38.242 38.487 0.158 0.000 1.027 283 N HN 0.147 nan 8.380 nan 0.000 0.422 284 D N -0.029 120.402 120.400 0.052 0.000 2.269 284 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 284 D C 0.970 177.389 176.300 0.197 0.000 0.963 284 D CA 0.646 54.674 54.000 0.046 0.000 0.864 284 D CB -0.086 40.721 40.800 0.012 0.000 0.936 284 D HN 0.320 nan 8.370 nan 0.000 0.505 285 N N -0.469 118.348 118.700 0.194 0.000 2.273 285 N HA 0.088 4.828 4.740 -0.000 0.000 0.192 285 N C 1.473 177.237 175.510 0.424 0.000 1.132 285 N CA 0.080 53.327 53.050 0.327 0.000 0.887 285 N CB 1.732 40.328 38.487 0.182 0.000 1.048 285 N HN 0.104 nan 8.380 nan 0.000 0.490 286 R N -0.719 119.896 120.500 0.192 0.000 3.749 286 R HA 0.167 4.507 4.340 -0.000 0.000 0.142 286 R C 1.096 177.446 176.300 0.082 0.000 0.750 286 R CA -0.043 56.055 56.100 -0.003 0.000 1.004 286 R CB -0.282 29.716 30.300 -0.504 0.000 1.509 286 R HN -0.020 nan 8.270 nan 0.000 0.494 287 W N 1.593 123.003 121.300 0.184 0.000 2.381 287 W HA -0.157 4.503 4.660 -0.000 0.000 0.301 287 W C 2.014 178.622 176.519 0.148 0.000 1.205 287 W CA 0.422 57.879 57.345 0.186 0.000 1.285 287 W CB -0.341 29.192 29.460 0.122 0.000 1.133 287 W HN 0.369 nan 8.180 nan 0.000 0.521 288 W N 0.350 121.854 121.300 0.340 0.000 2.325 288 W HA -0.278 4.382 4.660 -0.000 0.000 0.299 288 W C 1.755 178.365 176.519 0.152 0.000 1.215 288 W CA 1.097 58.564 57.345 0.203 0.000 1.244 288 W CB -1.901 27.645 29.460 0.143 0.000 1.140 288 W HN 0.041 nan 8.180 nan 0.000 0.523 289 F N 0.566 119.691 119.950 -1.376 0.000 2.149 289 F HA 0.005 4.532 4.527 -0.000 0.000 0.294 289 F C 2.262 177.536 175.800 -0.876 0.000 1.095 289 F CA 1.635 58.736 58.000 -1.500 0.000 1.276 289 F CB -0.968 37.047 39.000 -1.642 0.000 1.023 289 F HN -0.283 nan 8.300 nan 0.000 0.480 290 F N 0.883 120.671 119.950 -0.270 0.000 2.206 290 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 290 F C 2.198 177.820 175.800 -0.297 0.000 1.090 290 F CA 1.342 59.177 58.000 -0.275 0.000 1.323 290 F CB -0.671 38.265 39.000 -0.106 0.000 1.028 290 F HN -0.072 nan 8.300 nan 0.000 0.492 291 D N 0.221 120.670 120.400 0.082 0.000 2.221 291 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 291 D C 2.273 178.509 176.300 -0.107 0.000 0.982 291 D CA 1.252 55.280 54.000 0.047 0.000 0.857 291 D CB -0.493 40.389 40.800 0.137 0.000 0.934 291 D HN 0.263 nan 8.370 nan 0.000 0.475 292 A N 1.078 123.754 122.820 -0.240 0.000 1.873 292 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 292 A C 2.228 179.596 177.584 -0.360 0.000 1.186 292 A CA 1.245 53.100 52.037 -0.303 0.000 0.616 292 A CB -0.636 18.116 19.000 -0.413 0.000 0.823 292 A HN 0.413 nan 8.150 nan 0.000 0.442 293 I N -4.308 115.963 120.570 -0.499 0.000 3.728 293 I HA 0.248 4.418 4.170 -0.000 0.000 0.307 293 I C 1.591 177.513 176.117 -0.325 0.000 1.276 293 I CA 0.616 61.657 61.300 -0.431 0.000 1.285 293 I CB 0.054 37.714 38.000 -0.567 0.000 1.038 293 I HN 0.178 nan 8.210 nan 0.000 0.445 294 I N 0.740 121.135 120.570 -0.292 0.000 3.300 294 I HA 0.119 4.289 4.170 -0.000 0.000 0.279 294 I C 2.193 178.221 176.117 -0.150 0.000 1.172 294 I CA 0.356 61.514 61.300 -0.237 0.000 1.431 294 I CB 0.155 37.958 38.000 -0.328 0.000 1.240 294 I HN 0.009 nan 8.210 nan 0.000 0.453 295 R N 0.384 120.814 120.500 -0.116 0.000 2.437 295 R HA 0.289 4.629 4.340 -0.000 0.000 0.257 295 R C 1.198 177.455 176.300 -0.071 0.000 0.927 295 R CA 0.606 56.668 56.100 -0.064 0.000 1.078 295 R CB 0.941 31.233 30.300 -0.013 0.000 1.161 295 R HN 0.365 nan 8.270 nan 0.000 0.529 296 G N 1.732 110.468 108.800 -0.108 0.000 2.162 296 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 296 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 296 G C -0.225 174.637 174.900 -0.063 0.000 0.976 296 G CA 0.133 45.174 45.100 -0.098 0.000 0.655 296 G HN 0.388 nan 8.290 nan 0.000 0.533 297 E N -0.205 119.967 120.200 -0.045 0.000 2.257 297 E HA 0.638 4.988 4.350 -0.000 0.000 0.278 297 E C 0.068 176.679 176.600 0.018 0.000 1.049 297 E CA -0.023 56.377 56.400 -0.000 0.000 0.876 297 E CB 1.284 30.998 29.700 0.024 0.000 1.035 297 E HN 0.474 nan 8.360 nan 0.000 0.419 298 I N 1.598 122.199 120.570 0.052 0.000 2.918 298 I HA 0.203 4.373 4.170 -0.000 0.000 0.301 298 I C -1.102 175.101 176.117 0.143 0.000 1.312 298 I CA -0.428 60.938 61.300 0.109 0.000 1.007 298 I CB 2.489 40.528 38.000 0.065 0.000 1.281 298 I HN 0.309 nan 8.210 nan 0.000 0.440 299 T N 5.683 120.345 114.554 0.180 0.000 2.744 299 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 299 T C -0.444 174.344 174.700 0.145 0.000 0.957 299 T CA -0.326 61.847 62.100 0.122 0.000 1.002 299 T CB 0.524 69.432 68.868 0.067 0.000 0.919 299 T HN 0.431 nan 8.240 nan 0.000 0.468 300 R N 2.558 123.097 120.500 0.065 0.000 2.360 300 R HA 0.535 4.875 4.340 -0.000 0.000 0.318 300 R C 1.021 177.248 176.300 -0.121 0.000 0.950 300 R CA 0.261 56.311 56.100 -0.084 0.000 0.837 300 R CB 0.405 30.703 30.300 -0.004 0.000 1.165 300 R HN 0.898 nan 8.270 nan 0.000 0.458 301 G N 3.915 112.604 108.800 -0.186 0.000 2.596 301 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.304 301 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.304 301 G C 0.415 175.266 174.900 -0.081 0.000 1.189 301 G CA 0.494 45.516 45.100 -0.129 0.000 0.986 301 G HN 0.643 nan 8.290 nan 0.000 0.548 302 N N 2.421 121.085 118.700 -0.060 0.000 2.405 302 N HA 0.139 4.879 4.740 -0.000 0.000 0.175 302 N C 0.610 176.104 175.510 -0.027 0.000 1.051 302 N CA 1.181 54.206 53.050 -0.042 0.000 0.899 302 N CB 0.140 38.605 38.487 -0.038 0.000 1.000 302 N HN 0.806 nan 8.380 nan 0.000 0.451 303 E N 0.987 121.174 120.200 -0.022 0.000 2.313 303 E HA 0.214 4.564 4.350 -0.000 0.000 0.276 303 E C -0.502 176.104 176.600 0.010 0.000 1.031 303 E CA -0.150 56.246 56.400 -0.007 0.000 0.857 303 E CB 1.000 30.697 29.700 -0.005 0.000 1.040 303 E HN -0.044 nan 8.360 nan 0.000 0.408 304 K N 3.475 123.884 120.400 0.015 0.000 2.285 304 K HA 0.326 4.646 4.320 -0.000 0.000 0.286 304 K C -0.011 176.607 176.600 0.030 0.000 1.072 304 K CA -0.186 56.120 56.287 0.030 0.000 0.913 304 K CB 0.176 32.692 32.500 0.027 0.000 1.067 304 K HN 0.517 nan 8.250 nan 0.000 0.479 305 I N -1.421 119.175 120.570 0.042 0.000 3.170 305 I HA 0.611 4.781 4.170 -0.000 0.000 0.312 305 I C -0.771 175.362 176.117 0.028 0.000 1.085 305 I CA -1.360 59.961 61.300 0.034 0.000 0.999 305 I CB 1.819 39.845 38.000 0.044 0.000 1.233 305 I HN 0.077 nan 8.210 nan 0.000 0.467 306 V N 2.432 122.355 119.914 0.015 0.000 2.487 306 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 306 V C -0.230 175.862 176.094 -0.003 0.000 1.028 306 V CA -0.540 61.760 62.300 0.001 0.000 0.860 306 V CB 1.485 33.304 31.823 -0.006 0.000 0.991 306 V HN 0.658 nan 8.190 nan 0.000 0.427 307 R N 2.588 123.078 120.500 -0.017 0.000 2.343 307 R HA 0.359 4.699 4.340 -0.000 0.000 0.320 307 R C -0.018 176.258 176.300 -0.040 0.000 0.956 307 R CA -0.656 55.430 56.100 -0.022 0.000 0.836 307 R CB 1.527 31.810 30.300 -0.028 0.000 1.151 307 R HN 0.666 nan 8.270 nan 0.000 0.450 308 D N 1.714 122.096 120.400 -0.030 0.000 2.264 308 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 308 D C 1.142 177.414 176.300 -0.046 0.000 0.966 308 D CA 1.286 55.264 54.000 -0.035 0.000 0.864 308 D CB 0.237 41.024 40.800 -0.022 0.000 0.933 308 D HN 0.646 nan 8.370 nan 0.000 0.499 309 D N 0.305 120.678 120.400 -0.045 0.000 2.317 309 D HA -0.104 4.536 4.640 -0.000 0.000 0.211 309 D C 2.043 178.290 176.300 -0.089 0.000 0.966 309 D CA 0.283 54.252 54.000 -0.051 0.000 0.876 309 D CB -0.135 40.645 40.800 -0.032 0.000 0.927 309 D HN 0.269 nan 8.370 nan 0.000 0.519 310 L N -0.045 121.112 121.223 -0.110 0.000 2.253 310 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 310 L C 1.491 178.251 176.870 -0.182 0.000 1.078 310 L CA -0.175 54.568 54.840 -0.161 0.000 0.805 310 L CB -0.246 41.707 42.059 -0.177 0.000 0.963 310 L HN -0.142 nan 8.230 nan 0.000 0.459 311 K N 1.143 121.458 120.400 -0.142 0.000 2.530 311 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 311 K C 0.972 177.474 176.600 -0.164 0.000 1.004 311 K CA 0.977 57.183 56.287 -0.135 0.000 1.071 311 K CB 0.174 32.622 32.500 -0.087 0.000 0.876 311 K HN 0.297 nan 8.250 nan 0.000 0.487 312 G N 3.576 112.266 108.800 -0.183 0.000 2.155 312 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 312 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 312 G C 0.033 174.700 174.900 -0.387 0.000 0.983 312 G CA 0.374 45.355 45.100 -0.198 0.000 0.676 312 G HN 0.639 nan 8.290 nan 0.000 0.528 313 R N -0.612 119.572 120.500 -0.528 0.000 4.680 313 R HA 0.681 5.021 4.340 -0.000 0.000 0.222 313 R C -0.278 175.495 176.300 -0.879 0.000 1.803 313 R CA -0.040 55.401 56.100 -1.098 0.000 1.560 313 R CB -0.070 29.790 30.300 -0.734 0.000 1.412 313 R HN 0.400 nan 8.270 nan 0.000 0.815 314 L N -0.440 120.412 121.223 -0.618 0.000 2.705 314 L HA 0.264 4.604 4.340 -0.000 0.000 0.260 314 L C -0.741 176.144 176.870 0.026 0.000 0.921 314 L CA -0.002 54.745 54.840 -0.154 0.000 0.948 314 L CB 2.173 44.136 42.059 -0.159 0.000 1.427 314 L HN 0.130 nan 8.230 nan 0.000 0.432 315 D N 3.199 123.697 120.400 0.163 0.000 2.388 315 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 315 D C -0.504 175.853 176.300 0.095 0.000 1.035 315 D CA 0.895 55.026 54.000 0.218 0.000 0.875 315 D CB 0.535 41.572 40.800 0.395 0.000 0.984 315 D HN 0.485 nan 8.370 nan 0.000 0.508 316 W N 0.142 121.330 121.300 -0.188 0.000 3.059 316 W HA 0.521 5.181 4.660 -0.000 0.000 0.329 316 W C -2.191 174.218 176.519 -0.183 0.000 1.246 316 W CA -0.913 56.166 57.345 -0.443 0.000 1.190 316 W CB 0.268 29.218 29.460 -0.849 0.000 1.423 316 W HN -0.407 nan 8.180 nan 0.000 0.571 317 I N 2.035 122.626 120.570 0.036 0.000 2.466 317 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 317 I C 0.544 176.743 176.117 0.136 0.000 1.026 317 I CA -0.816 60.396 61.300 -0.146 0.000 1.078 317 I CB 2.117 39.856 38.000 -0.434 0.000 1.249 317 I HN 0.614 nan 8.210 nan 0.000 0.429 318 G N 5.893 114.723 108.800 0.050 0.000 2.350 318 G HA2 0.481 4.441 3.960 -0.000 0.000 0.306 318 G HA3 0.481 4.441 3.960 -0.000 0.000 0.306 318 G C -0.498 174.488 174.900 0.143 0.000 1.094 318 G CA -0.252 45.029 45.100 0.300 0.000 0.953 318 G HN 0.346 nan 8.290 nan 0.000 0.420 319 V N 4.069 124.080 119.914 0.160 0.000 2.348 319 V HA 0.189 4.309 4.120 -0.000 0.000 0.270 319 V C -0.330 175.885 176.094 0.201 0.000 1.037 319 V CA -1.009 61.387 62.300 0.159 0.000 0.872 319 V CB 0.791 32.714 31.823 0.167 0.000 1.002 319 V HN 0.600 nan 8.190 nan 0.000 0.464 320 N N 3.941 122.765 118.700 0.205 0.000 2.421 320 N HA 0.517 5.257 4.740 -0.000 0.000 0.285 320 N C -1.109 174.545 175.510 0.239 0.000 1.027 320 N CA -0.309 52.845 53.050 0.173 0.000 0.918 320 N CB 1.425 40.000 38.487 0.147 0.000 1.152 320 N HN 0.709 nan 8.380 nan 0.000 0.485 321 Y N 1.953 122.249 120.300 -0.007 0.000 2.401 321 Y HA 0.307 4.857 4.550 -0.000 0.000 0.330 321 Y C -1.052 174.803 175.900 -0.074 0.000 1.071 321 Y CA -0.557 57.575 58.100 0.054 0.000 1.049 321 Y CB 0.639 39.168 38.460 0.115 0.000 1.239 321 Y HN 0.607 nan 8.280 nan 0.000 0.437 322 Y N 2.089 121.943 120.300 -0.743 0.000 2.652 322 Y HA 0.366 4.916 4.550 -0.000 0.000 0.275 322 Y C 1.013 176.631 175.900 -0.470 0.000 1.133 322 Y CA 0.632 58.514 58.100 -0.364 0.000 1.246 322 Y CB 1.463 39.850 38.460 -0.121 0.000 1.334 322 Y HN 0.604 nan 8.280 nan 0.000 0.493 323 T N -0.433 113.740 114.554 -0.635 0.000 2.661 323 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 323 T C -1.663 172.954 174.700 -0.139 0.000 1.441 323 T CA -0.940 61.056 62.100 -0.174 0.000 0.999 323 T CB 1.112 70.008 68.868 0.047 0.000 1.650 323 T HN 0.197 nan 8.240 nan 0.000 0.489 324 R N 0.055 120.527 120.500 -0.046 0.000 2.691 324 R HA 0.853 5.193 4.340 -0.000 0.000 0.259 324 R C -1.022 175.100 176.300 -0.297 0.000 1.048 324 R CA -0.690 55.294 56.100 -0.192 0.000 1.086 324 R CB 0.963 30.937 30.300 -0.543 0.000 1.166 324 R HN 0.455 nan 8.270 nan 0.000 0.526 325 T N 0.896 115.220 114.554 -0.383 0.000 2.848 325 T HA 0.332 4.682 4.350 -0.000 0.000 0.285 325 T C -0.786 173.802 174.700 -0.187 0.000 0.995 325 T CA -0.708 61.219 62.100 -0.288 0.000 0.970 325 T CB 1.772 70.487 68.868 -0.256 0.000 0.976 325 T HN 0.327 nan 8.240 nan 0.000 0.441 326 V N 4.459 124.264 119.914 -0.183 0.000 2.407 326 V HA 0.596 4.716 4.120 -0.000 0.000 0.278 326 V C 0.265 176.312 176.094 -0.078 0.000 1.037 326 V CA -0.539 61.614 62.300 -0.244 0.000 0.900 326 V CB 1.218 32.654 31.823 -0.645 0.000 0.983 326 V HN 0.778 nan 8.190 nan 0.000 0.459 327 V N 2.966 122.860 119.914 -0.033 0.000 2.960 327 V HA 0.883 5.003 4.120 -0.000 0.000 0.315 327 V C -0.713 175.393 176.094 0.020 0.000 1.087 327 V CA -1.064 61.267 62.300 0.051 0.000 0.982 327 V CB 1.950 33.814 31.823 0.070 0.000 1.039 327 V HN 0.961 nan 8.190 nan 0.000 0.437 328 K N 1.283 121.727 120.400 0.073 0.000 2.464 328 K HA 0.661 4.981 4.320 -0.000 0.000 0.253 328 K C -0.604 176.052 176.600 0.092 0.000 0.933 328 K CA -1.043 55.276 56.287 0.053 0.000 0.801 328 K CB 2.078 34.600 32.500 0.037 0.000 1.271 328 K HN 0.484 nan 8.250 nan 0.000 0.430 329 R N 1.414 121.953 120.500 0.064 0.000 2.585 329 R HA 0.164 4.504 4.340 -0.000 0.000 0.275 329 R C -0.507 175.828 176.300 0.058 0.000 1.018 329 R CA 0.381 56.523 56.100 0.070 0.000 1.072 329 R CB 0.546 30.869 30.300 0.039 0.000 0.953 329 R HN 0.851 nan 8.270 nan 0.000 0.419 330 T N 1.807 116.396 114.554 0.058 0.000 2.888 330 T HA 0.375 4.725 4.350 -0.000 0.000 0.288 330 T C 1.318 176.027 174.700 0.016 0.000 1.063 330 T CA 0.063 62.178 62.100 0.026 0.000 1.010 330 T CB 1.537 70.408 68.868 0.005 0.000 1.214 330 T HN 0.578 nan 8.240 nan 0.000 0.533 331 E N 0.717 120.919 120.200 0.004 0.000 2.007 331 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 331 E C 2.375 178.971 176.600 -0.007 0.000 0.999 331 E CA 2.340 58.739 56.400 -0.001 0.000 0.811 331 E CB -1.549 nan 29.700 nan 0.000 0.762 331 E HN 0.726 nan 8.360 nan 0.000 0.450 332 K N -0.524 119.864 120.400 -0.021 0.000 1.980 332 K HA 0.136 4.456 4.320 -0.000 0.000 0.223 332 K C 2.341 178.922 176.600 -0.032 0.000 1.052 332 K CA 2.812 59.077 56.287 -0.037 0.000 0.974 332 K CB -1.149 nan 32.500 nan 0.000 0.734 332 K HN 0.969 nan 8.250 nan 0.000 0.447 333 G N -2.553 106.224 108.800 -0.038 0.000 3.121 333 G HA2 0.429 4.389 3.960 -0.000 0.000 0.133 333 G HA3 0.429 4.389 3.960 -0.000 0.000 0.133 333 G C -0.003 174.968 174.900 0.119 0.000 1.398 333 G CA 0.650 45.764 45.100 0.023 0.000 1.037 333 G HN 1.209 nan 8.290 nan 0.000 0.644 334 Y N -0.527 119.748 120.300 -0.043 0.000 2.656 334 Y HA 0.716 5.266 4.550 -0.000 0.000 0.334 334 Y C -1.117 174.763 175.900 -0.033 0.000 1.179 334 Y CA -1.492 56.586 58.100 -0.038 0.000 1.050 334 Y CB 1.375 39.804 38.460 -0.051 0.000 1.308 334 Y HN 0.773 nan 8.280 nan 0.000 0.456 335 V N -1.127 118.834 119.914 0.079 0.000 2.925 335 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 335 V C -0.446 175.738 176.094 0.150 0.000 1.104 335 V CA -1.023 61.285 62.300 0.012 0.000 0.954 335 V CB 1.418 33.238 31.823 -0.005 0.000 1.022 335 V HN 0.913 nan 8.190 nan 0.000 0.427 336 S N 3.148 118.922 115.700 0.123 0.000 2.580 336 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 336 S C -0.263 174.384 174.600 0.078 0.000 1.329 336 S CA -0.445 57.828 58.200 0.121 0.000 1.036 336 S CB 0.663 63.929 63.200 0.109 0.000 0.919 336 S HN 0.616 nan 8.310 nan 0.000 0.515 337 L N 2.260 123.534 121.223 0.086 0.000 2.307 337 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 337 L C 1.078 178.034 176.870 0.142 0.000 1.023 337 L CA -0.802 54.120 54.840 0.136 0.000 0.810 337 L CB 0.999 43.189 42.059 0.218 0.000 1.231 337 L HN 0.747 nan 8.230 nan 0.000 0.423 338 G N 0.450 109.300 108.800 0.085 0.000 2.636 338 G HA2 0.392 4.352 3.960 -0.000 0.000 0.246 338 G HA3 0.392 4.352 3.960 -0.000 0.000 0.246 338 G C 0.901 175.792 174.900 -0.016 0.000 1.216 338 G CA 0.435 45.555 45.100 0.033 0.000 0.854 338 G HN 1.028 nan 8.290 nan 0.000 0.572 339 G N -1.188 107.561 108.800 -0.084 0.000 2.176 339 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 339 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 339 G C 0.085 174.717 174.900 -0.447 0.000 0.979 339 G CA 0.921 45.867 45.100 -0.257 0.000 0.641 339 G HN 0.838 nan 8.290 nan 0.000 0.530 340 Y N -0.887 119.394 120.300 -0.032 0.000 2.634 340 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 340 Y C 1.394 177.229 175.900 -0.108 0.000 1.058 340 Y CA 0.078 58.145 58.100 -0.056 0.000 1.081 340 Y CB 0.997 39.400 38.460 -0.095 0.000 1.295 340 Y HN 1.104 nan 8.280 nan 0.000 0.487 341 G N 1.015 109.859 108.800 0.074 0.000 2.622 341 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.307 341 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.307 341 G C 0.436 175.316 174.900 -0.034 0.000 1.226 341 G CA 1.147 46.205 45.100 -0.071 0.000 0.997 341 G HN 1.246 nan 8.290 nan 0.000 0.551 342 H N 0.144 119.137 119.070 -0.128 0.000 2.526 342 H HA 0.509 5.065 4.556 -0.000 0.000 0.274 342 H C 1.678 177.032 175.328 0.043 0.000 0.999 342 H CA 0.899 56.826 56.048 -0.203 0.000 1.157 342 H CB -0.143 29.151 29.762 -0.779 0.000 1.407 342 H HN 0.800 nan 8.280 nan 0.000 0.568 343 G N 0.373 109.125 108.800 -0.079 0.000 3.959 343 G HA2 0.273 4.233 3.960 -0.000 0.000 0.298 343 G HA3 0.273 4.233 3.960 -0.000 0.000 0.298 343 G C -0.431 174.507 174.900 0.063 0.000 1.211 343 G CA -0.246 44.865 45.100 0.019 0.000 1.001 343 G HN 0.386 nan 8.290 nan 0.000 0.561 344 C N -0.089 119.290 119.300 0.132 0.000 2.423 344 C HA 0.526 4.986 4.460 -0.000 0.000 0.378 344 C C 0.558 175.628 174.990 0.134 0.000 1.244 344 C CA -1.052 58.031 59.018 0.108 0.000 1.978 344 C CB 1.578 29.394 27.740 0.127 0.000 2.252 344 C HN 0.521 nan 8.230 nan 0.000 0.526 345 E N 0.753 121.012 120.200 0.097 0.000 2.383 345 E HA 0.146 4.496 4.350 -0.000 0.000 0.264 345 E C -0.299 176.372 176.600 0.119 0.000 1.050 345 E CA 0.049 56.508 56.400 0.099 0.000 0.896 345 E CB 0.487 30.230 29.700 0.072 0.000 0.982 345 E HN 0.439 nan 8.360 nan 0.000 0.424 346 R N 1.898 122.464 120.500 0.109 0.000 2.590 346 R HA 0.040 4.380 4.340 -0.000 0.000 0.274 346 R C -0.133 176.217 176.300 0.083 0.000 1.061 346 R CA -0.053 56.103 56.100 0.093 0.000 1.081 346 R CB -0.128 30.209 30.300 0.061 0.000 0.984 346 R HN 0.636 nan 8.270 nan 0.000 0.448 347 N N 0.110 118.863 118.700 0.087 0.000 2.671 347 N HA -0.236 4.504 4.740 -0.000 0.000 0.261 347 N C -0.825 174.747 175.510 0.103 0.000 1.053 347 N CA 0.994 54.101 53.050 0.094 0.000 0.732 347 N CB -0.408 38.124 38.487 0.075 0.000 0.887 347 N HN 0.628 nan 8.380 nan 0.000 0.546 348 S N -1.353 114.416 115.700 0.114 0.000 3.211 348 S HA 0.767 5.237 4.470 -0.000 0.000 0.320 348 S C -1.508 173.151 174.600 0.098 0.000 1.225 348 S CA -0.441 57.827 58.200 0.114 0.000 1.044 348 S CB 1.503 64.759 63.200 0.094 0.000 1.410 348 S HN 0.041 nan 8.310 nan 0.000 0.640 349 V N 2.229 122.181 119.914 0.063 0.000 2.789 349 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 349 V C 0.199 176.303 176.094 0.018 0.000 1.073 349 V CA -0.283 62.031 62.300 0.023 0.000 0.921 349 V CB 1.895 33.676 31.823 -0.070 0.000 1.009 349 V HN 1.042 nan 8.190 nan 0.000 0.426 350 S N 4.012 119.729 115.700 0.028 0.000 2.641 350 S HA 0.386 4.856 4.470 -0.000 0.000 0.261 350 S C 1.052 175.581 174.600 -0.118 0.000 1.257 350 S CA -0.434 57.742 58.200 -0.039 0.000 0.983 350 S CB 0.406 63.622 63.200 0.027 0.000 0.990 350 S HN 0.542 nan 8.310 nan 0.000 0.572 351 L N 0.134 121.161 121.223 -0.326 0.000 2.353 351 L HA -0.008 4.332 4.340 -0.000 0.000 0.220 351 L C 2.409 179.228 176.870 -0.085 0.000 1.133 351 L CA 1.160 55.816 54.840 -0.307 0.000 0.798 351 L CB -0.769 40.928 42.059 -0.603 0.000 0.922 351 L HN 0.893 nan 8.230 nan 0.000 0.445 352 A N -0.557 122.284 122.820 0.035 0.000 2.345 352 A HA 0.400 4.720 4.320 -0.000 0.000 0.225 352 A C 1.671 179.317 177.584 0.104 0.000 1.243 352 A CA 0.507 52.648 52.037 0.173 0.000 0.875 352 A CB -0.273 18.918 19.000 0.317 0.000 0.929 352 A HN 0.449 nan 8.150 nan 0.000 0.502 353 G N -0.837 107.988 108.800 0.041 0.000 2.153 353 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 353 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 353 G C 0.026 174.941 174.900 0.026 0.000 0.994 353 G CA 0.535 45.638 45.100 0.004 0.000 0.698 353 G HN 0.469 nan 8.290 nan 0.000 0.521 354 L N 1.617 122.898 121.223 0.096 0.000 2.325 354 L HA 0.493 4.833 4.340 -0.000 0.000 0.279 354 L C -1.533 175.420 176.870 0.139 0.000 1.054 354 L CA -2.438 52.492 54.840 0.149 0.000 0.804 354 L CB 1.484 43.717 42.059 0.289 0.000 1.200 354 L HN -0.075 nan 8.230 nan 0.000 0.436 355 P HA 0.115 nan 4.420 nan 0.000 0.275 355 P C -0.759 176.683 177.300 0.237 0.000 1.228 355 P CA -0.317 62.852 63.100 0.115 0.000 0.786 355 P CB 0.940 32.655 31.700 0.025 0.000 0.927 356 T N -1.428 113.250 114.554 0.206 0.000 2.918 356 T HA 0.520 4.870 4.350 -0.000 0.000 0.286 356 T C 0.532 175.361 174.700 0.214 0.000 1.026 356 T CA -0.603 61.645 62.100 0.247 0.000 1.031 356 T CB 0.742 69.734 68.868 0.206 0.000 1.046 356 T HN 0.455 nan 8.240 nan 0.000 0.479 357 S N 1.367 117.197 115.700 0.217 0.000 2.640 357 S HA 0.198 4.668 4.470 -0.000 0.000 0.262 357 S C 0.550 175.159 174.600 0.016 0.000 1.232 357 S CA -0.367 57.892 58.200 0.098 0.000 0.988 357 S CB 0.003 63.219 63.200 0.025 0.000 1.034 357 S HN 0.688 nan 8.310 nan 0.000 0.569 358 D N -0.273 120.074 120.400 -0.088 0.000 2.263 358 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 358 D C 0.939 177.147 176.300 -0.153 0.000 0.971 358 D CA 0.906 54.828 54.000 -0.129 0.000 0.867 358 D CB -0.334 40.335 40.800 -0.219 0.000 0.929 358 D HN 0.500 nan 8.370 nan 0.000 0.492 359 F N -0.027 119.691 119.950 -0.387 0.000 2.765 359 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 359 F C 1.661 177.274 175.800 -0.312 0.000 1.111 359 F CA 0.178 57.862 58.000 -0.528 0.000 1.359 359 F CB 0.227 38.476 39.000 -1.252 0.000 1.097 359 F HN 0.049 nan 8.300 nan 0.000 0.577 360 G N -0.476 108.386 108.800 0.105 0.000 2.137 360 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 360 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 360 G C -0.352 174.824 174.900 0.461 0.000 1.002 360 G CA -0.200 45.050 45.100 0.249 0.000 0.702 360 G HN 0.116 nan 8.290 nan 0.000 0.515 361 W N 0.866 122.284 121.300 0.196 0.000 2.433 361 W HA 0.649 5.309 4.660 -0.000 0.000 0.315 361 W C 0.456 177.120 176.519 0.242 0.000 1.087 361 W CA -2.169 55.291 57.345 0.190 0.000 1.205 361 W CB 0.682 30.250 29.460 0.180 0.000 1.288 361 W HN 0.274 nan 8.180 nan 0.000 0.504 362 E N 2.342 122.808 120.200 0.444 0.000 2.344 362 E HA 0.058 4.408 4.350 -0.000 0.000 0.270 362 E C -0.819 176.098 176.600 0.528 0.000 1.021 362 E CA -0.570 56.074 56.400 0.407 0.000 0.887 362 E CB 0.575 30.452 29.700 0.294 0.000 0.997 362 E HN 0.277 nan 8.360 nan 0.000 0.429 363 F N 5.659 125.859 119.950 0.417 0.000 2.533 363 F HA 0.139 4.666 4.527 -0.000 0.000 0.378 363 F C -0.756 175.335 175.800 0.484 0.000 1.070 363 F CA 0.346 58.630 58.000 0.473 0.000 1.172 363 F CB 0.092 39.305 39.000 0.355 0.000 1.085 363 F HN 0.432 nan 8.300 nan 0.000 0.552 364 F N 9.676 129.642 119.950 0.027 0.000 3.020 364 F HA 0.324 4.851 4.527 -0.000 0.000 0.389 364 F C -2.126 173.670 175.800 -0.007 0.000 1.265 364 F CA -1.637 56.416 58.000 0.089 0.000 1.195 364 F CB 0.479 39.598 39.000 0.198 0.000 2.250 364 F HN 0.225 nan 8.300 nan 0.000 0.627 365 P HA -0.149 nan 4.420 nan 0.000 0.220 365 P C 0.791 177.787 177.300 -0.505 0.000 1.148 365 P CA 1.409 63.984 63.100 -0.874 0.000 0.803 365 P CB 0.345 31.412 31.700 -1.056 0.000 0.782 366 E N -0.022 119.818 120.200 -0.600 0.000 2.338 366 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 366 E C 2.318 178.794 176.600 -0.206 0.000 1.007 366 E CA 1.111 57.263 56.400 -0.413 0.000 0.849 366 E CB -1.278 28.118 29.700 -0.506 0.000 0.774 366 E HN 0.279 nan 8.360 nan 0.000 0.506 367 G N 1.087 109.829 108.800 -0.097 0.000 2.450 367 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 367 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 367 G C 1.463 176.081 174.900 -0.470 0.000 1.130 367 G CA 0.683 45.875 45.100 0.153 0.000 0.760 367 G HN 0.223 nan 8.290 nan 0.000 0.557 368 L N -0.526 120.221 121.223 -0.792 0.000 2.027 368 L HA 0.056 4.395 4.340 -0.000 0.000 0.206 368 L C 2.465 179.191 176.870 -0.240 0.000 1.074 368 L CA 1.661 56.061 54.840 -0.733 0.000 0.745 368 L CB -0.964 40.880 42.059 -0.358 0.000 0.898 368 L HN 0.342 nan 8.230 nan 0.000 0.433 369 Y N 0.601 120.760 120.300 -0.234 0.000 2.081 369 Y HA -0.355 4.195 4.550 -0.000 0.000 0.280 369 Y C 2.463 178.310 175.900 -0.088 0.000 1.163 369 Y CA 2.296 60.308 58.100 -0.147 0.000 1.135 369 Y CB -0.617 37.746 38.460 -0.162 0.000 0.970 369 Y HN 0.503 nan 8.280 nan 0.000 0.498 370 D N -0.517 119.882 120.400 -0.001 0.000 2.127 370 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 370 D C 2.136 178.380 176.300 -0.093 0.000 1.000 370 D CA 2.372 56.356 54.000 -0.026 0.000 0.839 370 D CB -0.478 40.374 40.800 0.086 0.000 0.955 370 D HN 0.254 nan 8.370 nan 0.000 0.446 371 V N 0.206 120.067 119.914 -0.088 0.000 2.295 371 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 371 V C 2.703 178.836 176.094 0.065 0.000 1.049 371 V CA 1.468 63.750 62.300 -0.029 0.000 1.024 371 V CB -0.534 31.307 31.823 0.030 0.000 0.648 371 V HN 0.308 nan 8.190 nan 0.000 0.447 372 L N 0.400 121.634 121.223 0.018 0.000 2.017 372 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 372 L C 2.859 179.752 176.870 0.039 0.000 1.073 372 L CA 2.184 57.066 54.840 0.071 0.000 0.745 372 L CB -1.085 40.970 42.059 -0.007 0.000 0.894 372 L HN 0.597 nan 8.230 nan 0.000 0.432 373 T N -2.848 111.605 114.554 -0.168 0.000 2.777 373 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 373 T C 1.890 176.586 174.700 -0.005 0.000 1.040 373 T CA 1.095 63.102 62.100 -0.155 0.000 1.141 373 T CB -0.203 68.384 68.868 -0.469 0.000 0.868 373 T HN 0.166 nan 8.240 nan 0.000 0.444 374 K N -0.186 120.209 120.400 -0.008 0.000 2.057 374 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 374 K C 2.146 178.825 176.600 0.131 0.000 1.049 374 K CA 1.425 57.749 56.287 0.063 0.000 0.931 374 K CB -0.366 32.193 32.500 0.099 0.000 0.714 374 K HN 0.358 nan 8.250 nan 0.000 0.440 375 Y N -0.146 120.263 120.300 0.181 0.000 2.145 375 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 375 Y C 2.157 178.068 175.900 0.018 0.000 1.145 375 Y CA 1.314 59.512 58.100 0.163 0.000 1.148 375 Y CB -0.456 38.073 38.460 0.116 0.000 0.981 375 Y HN 0.306 nan 8.280 nan 0.000 0.507 376 W N 1.241 122.546 121.300 0.008 0.000 2.335 376 W HA -0.266 4.394 4.660 -0.000 0.000 0.311 376 W C 1.370 177.575 176.519 -0.523 0.000 1.213 376 W CA 1.866 59.099 57.345 -0.186 0.000 1.274 376 W CB -0.376 28.998 29.460 -0.145 0.000 1.148 376 W HN 0.125 nan 8.180 nan 0.000 0.498 377 N N 0.504 118.955 118.700 -0.415 0.000 2.309 377 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 377 N C 1.829 176.983 175.510 -0.594 0.000 1.018 377 N CA 1.394 54.120 53.050 -0.541 0.000 0.876 377 N CB -0.695 37.671 38.487 -0.202 0.000 0.972 377 N HN 0.326 nan 8.380 nan 0.000 0.434 378 R N -0.885 119.229 120.500 -0.643 0.000 2.100 378 R HA -0.007 4.333 4.340 -0.000 0.000 0.220 378 R C 0.741 176.540 176.300 -0.834 0.000 1.091 378 R CA 1.088 56.645 56.100 -0.905 0.000 0.986 378 R CB 0.175 29.561 30.300 -1.523 0.000 0.888 378 R HN 0.191 nan 8.270 nan 0.000 0.444 379 Y N -2.341 117.768 120.300 -0.318 0.000 2.441 379 Y HA 0.225 4.775 4.550 -0.000 0.000 0.266 379 Y C -0.186 175.598 175.900 -0.193 0.000 1.093 379 Y CA -0.271 57.719 58.100 -0.183 0.000 1.246 379 Y CB 0.308 38.710 38.460 -0.098 0.000 1.262 379 Y HN 0.114 nan 8.280 nan 0.000 0.518 380 H N -0.464 118.373 119.070 -0.389 0.000 2.820 380 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 380 H C -0.744 174.447 175.328 -0.227 0.000 1.187 380 H CA 0.524 56.077 56.048 -0.825 0.000 1.144 380 H CB -2.124 27.153 29.762 -0.809 0.000 1.354 380 H HN 0.166 nan 8.280 nan 0.000 0.395 381 L N 1.176 122.470 121.223 0.118 0.000 2.289 381 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 381 L C 1.084 178.203 176.870 0.415 0.000 1.049 381 L CA -1.273 53.708 54.840 0.236 0.000 0.804 381 L CB 0.444 42.552 42.059 0.082 0.000 1.195 381 L HN 0.229 nan 8.230 nan 0.000 0.428 382 Y N 2.043 122.583 120.300 0.400 0.000 2.546 382 Y HA 0.363 4.913 4.550 -0.000 0.000 0.351 382 Y C -0.285 175.727 175.900 0.187 0.000 1.266 382 Y CA -0.712 57.542 58.100 0.256 0.000 1.487 382 Y CB 0.327 38.844 38.460 0.095 0.000 1.365 382 Y HN 0.454 nan 8.280 nan 0.000 0.642 383 M N 1.870 121.586 119.600 0.194 0.000 2.593 383 M HA 0.443 4.923 4.480 -0.000 0.000 0.290 383 M C -1.806 174.463 176.300 -0.052 0.000 1.244 383 M CA -0.612 54.757 55.300 0.116 0.000 0.857 383 M CB 2.448 35.108 32.600 0.100 0.000 1.738 383 M HN 0.682 nan 8.290 nan 0.000 0.461 384 Y N -0.087 120.324 120.300 0.184 0.000 2.485 384 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 384 Y C -0.365 175.611 175.900 0.127 0.000 0.998 384 Y CA -0.917 57.223 58.100 0.067 0.000 1.059 384 Y CB 1.798 40.231 38.460 -0.045 0.000 1.234 384 Y HN 0.269 nan 8.280 nan 0.000 0.461 385 V N 2.966 123.041 119.914 0.267 0.000 2.387 385 V HA 0.058 4.178 4.120 -0.000 0.000 0.260 385 V C 0.645 176.819 176.094 0.133 0.000 1.054 385 V CA 0.376 62.805 62.300 0.215 0.000 0.967 385 V CB 0.223 32.214 31.823 0.280 0.000 1.036 385 V HN 1.069 nan 8.190 nan 0.000 0.481 386 T N 1.297 115.949 114.554 0.163 0.000 3.051 386 T HA 0.258 4.607 4.350 -0.000 0.000 0.255 386 T C 0.420 175.191 174.700 0.118 0.000 1.085 386 T CA 0.101 62.289 62.100 0.147 0.000 1.109 386 T CB 0.360 69.363 68.868 0.226 0.000 0.921 386 T HN 0.634 nan 8.240 nan 0.000 0.488 387 E N 0.912 121.155 120.200 0.071 0.000 2.331 387 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 387 E C -1.378 175.090 176.600 -0.220 0.000 0.895 387 E CA -0.853 55.560 56.400 0.022 0.000 0.753 387 E CB 2.030 31.799 29.700 0.115 0.000 1.216 387 E HN 0.208 nan 8.360 nan 0.000 0.434 388 N N 1.348 119.848 118.700 -0.334 0.000 2.666 388 N HA 0.429 5.169 4.740 -0.000 0.000 0.260 388 N C -1.439 173.890 175.510 -0.302 0.000 1.077 388 N CA -0.170 52.634 53.050 -0.411 0.000 1.026 388 N CB 1.939 40.438 38.487 0.020 0.000 1.653 388 N HN 0.679 nan 8.380 nan 0.000 0.533 389 G N 1.781 110.486 108.800 -0.159 0.000 2.430 389 G HA2 0.473 4.433 3.960 -0.000 0.000 0.300 389 G HA3 0.473 4.433 3.960 -0.000 0.000 0.300 389 G C -2.049 172.897 174.900 0.077 0.000 1.330 389 G CA -0.587 44.506 45.100 -0.013 0.000 0.813 389 G HN 0.534 nan 8.290 nan 0.000 0.487 390 I N -0.182 120.409 120.570 0.034 0.000 2.692 390 I HA 0.661 4.831 4.170 -0.000 0.000 0.293 390 I C -0.022 175.682 176.117 -0.688 0.000 1.200 390 I CA -1.191 59.934 61.300 -0.291 0.000 1.036 390 I CB 2.015 39.701 38.000 -0.523 0.000 1.258 390 I HN 0.954 nan 8.210 nan 0.000 0.421 391 A N 4.647 126.797 122.820 -1.117 0.000 2.410 391 A HA 0.419 4.739 4.320 -0.000 0.000 0.292 391 A C -0.588 176.710 177.584 -0.476 0.000 1.232 391 A CA 0.283 51.658 52.037 -1.103 0.000 0.893 391 A CB -0.221 18.206 19.000 -0.954 0.000 1.131 391 A HN 0.609 nan 8.150 nan 0.000 0.530 392 D N 2.185 122.384 120.400 -0.336 0.000 2.634 392 D HA 0.084 4.724 4.640 -0.000 0.000 0.236 392 D C 0.173 176.373 176.300 -0.167 0.000 1.323 392 D CA -0.332 53.558 54.000 -0.184 0.000 0.884 392 D CB 0.663 41.408 40.800 -0.091 0.000 1.496 392 D HN 0.423 nan 8.370 nan 0.000 0.525 393 D N 1.748 122.042 120.400 -0.176 0.000 2.144 393 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 393 D C 1.777 177.953 176.300 -0.206 0.000 0.978 393 D CA 1.424 55.333 54.000 -0.151 0.000 0.833 393 D CB 0.334 41.059 40.800 -0.124 0.000 0.961 393 D HN 0.367 nan 8.370 nan 0.000 0.470 394 A N -0.137 122.481 122.820 -0.336 0.000 2.066 394 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 394 A C 1.100 178.389 177.584 -0.492 0.000 1.157 394 A CA 1.449 53.128 52.037 -0.596 0.000 0.670 394 A CB -0.243 17.958 19.000 -1.332 0.000 0.804 394 A HN 0.291 nan 8.150 nan 0.000 0.453 395 D N -4.497 115.737 120.400 -0.277 0.000 3.068 395 D HA -0.196 4.444 4.640 -0.000 0.000 0.218 395 D C 0.272 176.620 176.300 0.080 0.000 1.145 395 D CA 1.058 55.017 54.000 -0.068 0.000 0.896 395 D CB -1.678 39.111 40.800 -0.019 0.000 1.105 395 D HN 0.490 nan 8.370 nan 0.000 0.423 396 Y N 0.051 120.412 120.300 0.102 0.000 2.145 396 Y HA -0.064 4.486 4.550 -0.000 0.000 0.286 396 Y C 2.594 178.637 175.900 0.238 0.000 1.145 396 Y CA 1.712 59.897 58.100 0.142 0.000 1.148 396 Y CB -0.537 37.982 38.460 0.098 0.000 0.981 396 Y HN 0.322 nan 8.280 nan 0.000 0.507 397 Q N -1.024 119.007 119.800 0.385 0.000 2.392 397 Q HA 0.044 4.384 4.340 -0.000 0.000 0.219 397 Q C 2.246 178.556 176.000 0.517 0.000 0.895 397 Q CA -0.048 56.014 55.803 0.433 0.000 0.929 397 Q CB 0.119 29.071 28.738 0.356 0.000 1.077 397 Q HN 0.340 nan 8.270 nan 0.000 0.532 398 R N 1.238 121.950 120.500 0.352 0.000 2.117 398 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 398 R C -0.884 175.613 176.300 0.328 0.000 1.143 398 R CA 1.479 57.777 56.100 0.330 0.000 0.968 398 R CB -0.651 29.757 30.300 0.180 0.000 0.863 398 R HN 0.139 nan 8.270 nan 0.000 0.444 399 P HA -0.135 nan 4.420 nan 0.000 0.217 399 P C 0.396 177.736 177.300 0.066 0.000 1.150 399 P CA 1.358 64.494 63.100 0.059 0.000 0.832 399 P CB -0.081 31.563 31.700 -0.093 0.000 0.787 400 Y N -2.877 117.565 120.300 0.236 0.000 2.220 400 Y HA -0.155 4.394 4.550 -0.000 0.000 0.291 400 Y C 2.561 178.772 175.900 0.518 0.000 1.129 400 Y CA 1.071 59.336 58.100 0.276 0.000 1.161 400 Y CB -1.238 37.337 38.460 0.192 0.000 0.997 400 Y HN -0.081 nan 8.280 nan 0.000 0.522 401 Y N 0.229 120.967 120.300 0.729 0.000 2.145 401 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 401 Y C 2.357 178.578 175.900 0.535 0.000 1.145 401 Y CA 1.384 59.901 58.100 0.695 0.000 1.148 401 Y CB -0.607 38.188 38.460 0.557 0.000 0.981 401 Y HN 0.144 nan 8.280 nan 0.000 0.507 402 L N -0.566 121.002 121.223 0.574 0.000 1.976 402 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 402 L C 2.268 179.251 176.870 0.188 0.000 1.071 402 L CA 1.987 57.030 54.840 0.337 0.000 0.746 402 L CB -1.151 40.958 42.059 0.084 0.000 0.890 402 L HN 0.123 nan 8.230 nan 0.000 0.432 403 V N -0.630 119.371 119.914 0.144 0.000 2.343 403 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 403 V C 2.578 178.746 176.094 0.124 0.000 1.051 403 V CA 1.831 64.185 62.300 0.090 0.000 1.036 403 V CB -0.816 31.021 31.823 0.023 0.000 0.654 403 V HN 0.532 nan 8.190 nan 0.000 0.451 404 S N -0.803 114.996 115.700 0.164 0.000 2.356 404 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 404 S C 1.880 176.471 174.600 -0.016 0.000 1.032 404 S CA 1.882 60.136 58.200 0.089 0.000 1.005 404 S CB -0.394 62.877 63.200 0.119 0.000 0.867 404 S HN 0.731 nan 8.310 nan 0.000 0.449 405 H N 0.351 119.404 119.070 -0.029 0.000 2.395 405 H HA 0.093 4.649 4.556 -0.000 0.000 0.299 405 H C 2.107 177.447 175.328 0.019 0.000 1.070 405 H CA 1.153 57.194 56.048 -0.012 0.000 1.356 405 H CB -0.442 29.339 29.762 0.033 0.000 1.401 405 H HN 0.122 nan 8.280 nan 0.000 0.524 406 V N 0.607 120.547 119.914 0.043 0.000 2.392 406 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 406 V C 2.060 178.284 176.094 0.217 0.000 1.059 406 V CA 1.988 64.282 62.300 -0.010 0.000 1.051 406 V CB -0.675 31.104 31.823 -0.073 0.000 0.658 406 V HN 0.501 nan 8.190 nan 0.000 0.455 407 Y N 1.122 121.424 120.300 0.004 0.000 2.224 407 Y HA -0.238 4.312 4.550 -0.000 0.000 0.289 407 Y C 2.591 178.419 175.900 -0.120 0.000 1.146 407 Y CA 1.745 59.743 58.100 -0.170 0.000 1.182 407 Y CB -0.229 38.035 38.460 -0.327 0.000 0.983 407 Y HN 0.230 nan 8.280 nan 0.000 0.524 408 Q N -0.220 119.443 119.800 -0.228 0.000 2.224 408 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 408 Q C 2.493 178.434 176.000 -0.099 0.000 0.970 408 Q CA 1.515 57.156 55.803 -0.269 0.000 0.865 408 Q CB -0.575 28.084 28.738 -0.131 0.000 0.922 408 Q HN 0.511 nan 8.270 nan 0.000 0.445 409 V N 0.611 120.555 119.914 0.049 0.000 2.358 409 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 409 V C 2.387 178.504 176.094 0.039 0.000 1.047 409 V CA 1.662 64.056 62.300 0.157 0.000 1.035 409 V CB -0.778 31.268 31.823 0.371 0.000 0.658 409 V HN 0.453 nan 8.190 nan 0.000 0.452 410 H N 0.585 119.549 119.070 -0.176 0.000 2.319 410 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 410 H C 2.639 177.708 175.328 -0.432 0.000 1.092 410 H CA 2.002 57.718 56.048 -0.555 0.000 1.302 410 H CB 0.061 29.371 29.762 -0.754 0.000 1.373 410 H HN 0.226 nan 8.280 nan 0.000 0.497 411 R N 0.103 120.381 120.500 -0.370 0.000 2.083 411 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 411 R C 2.470 178.764 176.300 -0.011 0.000 1.137 411 R CA 1.186 57.110 56.100 -0.295 0.000 0.951 411 R CB -0.476 29.530 30.300 -0.491 0.000 0.851 411 R HN 0.370 nan 8.270 nan 0.000 0.434 412 A N 0.944 123.796 122.820 0.054 0.000 1.902 412 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 412 A C 2.199 179.692 177.584 -0.151 0.000 1.181 412 A CA 1.223 53.248 52.037 -0.020 0.000 0.623 412 A CB -0.471 18.480 19.000 -0.083 0.000 0.818 412 A HN 0.242 nan 8.150 nan 0.000 0.443 413 I N -0.190 120.254 120.570 -0.209 0.000 2.226 413 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 413 I C 2.389 178.340 176.117 -0.276 0.000 1.100 413 I CA 1.250 62.382 61.300 -0.279 0.000 1.374 413 I CB -0.449 37.354 38.000 -0.329 0.000 1.057 413 I HN 0.431 nan 8.210 nan 0.000 0.413 414 N N 0.656 119.184 118.700 -0.287 0.000 2.289 414 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 414 N C 1.848 177.299 175.510 -0.098 0.000 1.016 414 N CA 1.711 54.638 53.050 -0.206 0.000 0.872 414 N CB 0.095 38.470 38.487 -0.186 0.000 0.973 414 N HN 0.372 nan 8.380 nan 0.000 0.433 415 S N -1.103 114.565 115.700 -0.054 0.000 2.603 415 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 415 S C 1.348 175.925 174.600 -0.039 0.000 0.967 415 S CA 0.773 58.977 58.200 0.007 0.000 0.920 415 S CB 0.465 63.721 63.200 0.094 0.000 0.773 415 S HN 0.423 nan 8.310 nan 0.000 0.529 416 G N 0.452 109.170 108.800 -0.136 0.000 2.195 416 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.224 416 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.224 416 G C 0.240 174.805 174.900 -0.559 0.000 0.990 416 G CA -0.221 44.773 45.100 -0.177 0.000 0.639 416 G HN 1.260 nan 8.290 nan 0.000 0.514 417 A N 0.469 122.858 122.820 -0.718 0.000 2.488 417 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 417 A C 0.260 177.232 177.584 -1.019 0.000 1.083 417 A CA 0.629 51.892 52.037 -1.291 0.000 0.768 417 A CB 0.334 18.978 19.000 -0.593 0.000 1.017 417 A HN 0.312 nan 8.150 nan 0.000 0.496 418 D N 2.601 122.161 120.400 -1.400 0.000 2.435 418 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 418 D C -0.735 175.401 176.300 -0.273 0.000 1.215 418 D CA 0.281 53.899 54.000 -0.637 0.000 0.947 418 D CB 0.171 40.705 40.800 -0.445 0.000 1.048 418 D HN 0.126 nan 8.370 nan 0.000 0.512 419 V N 5.497 125.306 119.914 -0.175 0.000 2.448 419 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 419 V C 1.226 177.292 176.094 -0.047 0.000 1.025 419 V CA -0.720 61.550 62.300 -0.050 0.000 0.859 419 V CB 1.872 33.744 31.823 0.082 0.000 0.988 419 V HN 0.401 nan 8.190 nan 0.000 0.431 420 R N 2.617 122.877 120.500 -0.399 0.000 2.404 420 R HA 0.490 4.830 4.340 -0.000 0.000 0.237 420 R C 0.649 176.360 176.300 -0.981 0.000 0.907 420 R CA 0.378 56.095 56.100 -0.639 0.000 1.063 420 R CB 1.417 31.192 30.300 -0.874 0.000 1.134 420 R HN 0.818 nan 8.270 nan 0.000 0.529 421 G N 0.219 108.442 108.800 -0.961 0.000 2.523 421 G HA2 0.300 4.260 3.960 -0.000 0.000 0.291 421 G HA3 0.300 4.260 3.960 -0.000 0.000 0.291 421 G C -2.382 172.287 174.900 -0.384 0.000 1.450 421 G CA -0.587 43.840 45.100 -1.123 0.000 0.790 421 G HN 0.072 nan 8.290 nan 0.000 0.496 422 Y N 0.363 120.454 120.300 -0.348 0.000 2.361 422 Y HA 0.736 5.286 4.550 -0.000 0.000 0.337 422 Y C -1.550 174.515 175.900 0.275 0.000 0.965 422 Y CA -1.123 57.067 58.100 0.149 0.000 1.091 422 Y CB 1.752 40.444 38.460 0.386 0.000 1.182 422 Y HN 0.407 nan 8.280 nan 0.000 0.450 423 L N 6.808 127.898 121.223 -0.221 0.000 2.342 423 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 423 L C -0.568 176.214 176.870 -0.147 0.000 0.997 423 L CA -0.635 54.189 54.840 -0.027 0.000 0.838 423 L CB 0.907 42.977 42.059 0.018 0.000 1.224 423 L HN 0.704 nan 8.230 nan 0.000 0.416 424 H N 2.855 121.917 119.070 -0.014 0.000 2.732 424 H HA 0.082 4.638 4.556 -0.000 0.000 0.351 424 H C -1.015 174.443 175.328 0.215 0.000 1.090 424 H CA 0.302 56.367 56.048 0.028 0.000 1.431 424 H CB 0.726 30.516 29.762 0.047 0.000 1.447 424 H HN 0.589 nan 8.280 nan 0.000 0.582 425 W N 6.525 127.640 121.300 -0.307 0.000 2.283 425 W HA 0.434 5.094 4.660 -0.000 0.000 0.317 425 W C -1.101 175.436 176.519 0.030 0.000 1.042 425 W CA -0.295 57.032 57.345 -0.029 0.000 1.348 425 W CB 0.931 30.422 29.460 0.051 0.000 1.216 425 W HN 0.510 nan 8.180 nan 0.000 0.404 426 S N 3.644 119.269 115.700 -0.125 0.000 2.720 426 S HA 0.300 4.770 4.470 -0.000 0.000 0.287 426 S C 0.341 174.913 174.600 -0.046 0.000 1.168 426 S CA -0.656 57.348 58.200 -0.328 0.000 0.832 426 S CB 1.225 63.818 63.200 -1.012 0.000 1.166 426 S HN 0.454 nan 8.310 nan 0.000 0.493 427 L N 2.199 123.341 121.223 -0.135 0.000 2.012 427 L HA 0.329 4.668 4.340 -0.000 0.000 0.210 427 L C 0.667 177.342 176.870 -0.325 0.000 1.073 427 L CA 2.514 57.111 54.840 -0.405 0.000 0.748 427 L CB -0.729 40.713 42.059 -1.027 0.000 0.891 427 L HN 0.741 nan 8.230 nan 0.000 0.431 428 A N -1.867 120.807 122.820 -0.243 0.000 2.515 428 A HA 0.520 4.840 4.320 -0.000 0.000 0.296 428 A C -1.016 176.529 177.584 -0.066 0.000 1.094 428 A CA -0.856 51.050 52.037 -0.217 0.000 0.718 428 A CB 0.481 19.252 19.000 -0.382 0.000 1.307 428 A HN 0.149 nan 8.150 nan 0.000 0.408 429 D N 1.768 122.156 120.400 -0.021 0.000 2.443 429 D HA 0.192 4.832 4.640 -0.000 0.000 0.234 429 D C 0.090 176.539 176.300 0.247 0.000 1.172 429 D CA 1.032 55.109 54.000 0.128 0.000 0.878 429 D CB 0.305 41.170 40.800 0.109 0.000 1.204 429 D HN 0.679 nan 8.370 nan 0.000 0.453 430 N N -0.220 118.702 118.700 0.371 0.000 3.277 430 N HA 0.060 4.800 4.740 -0.000 0.000 0.278 430 N C -1.376 174.346 175.510 0.353 0.000 1.544 430 N CA -0.752 52.533 53.050 0.391 0.000 0.869 430 N CB 0.717 39.317 38.487 0.188 0.000 1.584 430 N HN 0.296 nan 8.380 nan 0.000 0.564 431 Y N 0.969 121.256 120.300 -0.020 0.000 2.531 431 Y HA 0.142 4.692 4.550 -0.000 0.000 0.347 431 Y C 0.314 175.905 175.900 -0.516 0.000 1.024 431 Y CA 0.002 57.824 58.100 -0.463 0.000 1.306 431 Y CB 0.513 38.541 38.460 -0.719 0.000 1.149 431 Y HN 0.623 nan 8.280 nan 0.000 0.527 432 E N 6.806 126.647 120.200 -0.599 0.000 2.232 432 E HA 0.166 4.516 4.350 -0.000 0.000 0.296 432 E C -0.615 175.800 176.600 -0.308 0.000 1.372 432 E CA -0.036 56.163 56.400 -0.336 0.000 1.527 432 E CB -0.572 29.139 29.700 0.017 0.000 1.424 432 E HN 0.747 nan 8.360 nan 0.000 0.485 433 W N 0.851 121.954 121.300 -0.329 0.000 1.922 433 W HA -0.468 4.192 4.660 -0.000 0.000 0.275 433 W C 1.797 178.294 176.519 -0.037 0.000 1.129 433 W CA 0.781 57.988 57.345 -0.230 0.000 1.077 433 W CB -1.646 27.751 29.460 -0.106 0.000 0.883 433 W HN 0.317 nan 8.180 nan 0.000 0.546 434 A N -0.344 122.862 122.820 0.644 0.000 2.070 434 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 434 A C 1.745 179.466 177.584 0.227 0.000 1.159 434 A CA 2.259 54.612 52.037 0.527 0.000 0.656 434 A CB -0.893 18.505 19.000 0.663 0.000 0.800 434 A HN 0.443 nan 8.150 nan 0.000 0.453 435 S N -1.297 114.495 115.700 0.153 0.000 2.470 435 S HA 0.376 4.846 4.470 -0.000 0.000 0.225 435 S C 1.343 175.807 174.600 -0.227 0.000 1.006 435 S CA 0.764 58.956 58.200 -0.013 0.000 0.934 435 S CB -0.338 62.830 63.200 -0.053 0.000 0.778 435 S HN 1.550 nan 8.310 nan 0.000 0.517 436 G N 1.269 109.755 108.800 -0.523 0.000 2.542 436 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 436 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 436 G C 0.164 174.637 174.900 -0.713 0.000 1.286 436 G CA -0.026 44.566 45.100 -0.846 0.000 0.904 436 G HN 0.275 nan 8.290 nan 0.000 0.577 437 F N 2.022 121.809 119.950 -0.272 0.000 2.710 437 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 437 F C 2.926 178.668 175.800 -0.097 0.000 1.137 437 F CA 1.521 59.395 58.000 -0.211 0.000 1.444 437 F CB 0.008 38.757 39.000 -0.418 0.000 1.111 437 F HN 0.519 nan 8.300 nan 0.000 0.580 438 S N -0.806 114.896 115.700 0.004 0.000 2.481 438 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 438 S C 0.990 175.528 174.600 -0.104 0.000 0.996 438 S CA 0.409 58.592 58.200 -0.028 0.000 0.942 438 S CB -0.351 62.808 63.200 -0.067 0.000 0.768 438 S HN 0.040 nan 8.310 nan 0.000 0.520 439 M N 2.858 122.366 119.600 -0.153 0.000 2.094 439 M HA 0.377 4.857 4.480 -0.000 0.000 0.348 439 M C -0.352 175.960 176.300 0.019 0.000 1.267 439 M CA 0.293 55.457 55.300 -0.226 0.000 1.125 439 M CB 0.386 32.725 32.600 -0.436 0.000 1.527 439 M HN 0.191 nan 8.290 nan 0.000 0.447 440 R N 2.375 122.829 120.500 -0.077 0.000 2.275 440 R HA 0.340 4.680 4.340 -0.000 0.000 0.326 440 R C -0.181 176.103 176.300 -0.025 0.000 0.973 440 R CA -0.158 55.969 56.100 0.045 0.000 0.854 440 R CB 0.831 31.142 30.300 0.018 0.000 1.156 440 R HN 0.512 nan 8.270 nan 0.000 0.487 441 F N 0.320 120.335 119.950 0.109 0.000 2.695 441 F HA 0.227 4.754 4.527 -0.000 0.000 0.303 441 F C 1.626 177.483 175.800 0.094 0.000 1.091 441 F CA -0.293 57.805 58.000 0.163 0.000 1.300 441 F CB 0.883 40.118 39.000 0.391 0.000 1.071 441 F HN 0.550 nan 8.300 nan 0.000 0.578 442 G N 0.259 109.158 108.800 0.164 0.000 2.442 442 G HA2 0.279 4.239 3.960 -0.000 0.000 0.249 442 G HA3 0.279 4.239 3.960 -0.000 0.000 0.249 442 G C 0.885 175.798 174.900 0.022 0.000 1.263 442 G CA -0.405 44.723 45.100 0.047 0.000 0.846 442 G HN 0.240 nan 8.290 nan 0.000 0.555 443 L N 0.856 122.067 121.223 -0.019 0.000 2.141 443 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 443 L C 0.996 177.745 176.870 -0.201 0.000 1.094 443 L CA 0.823 55.595 54.840 -0.113 0.000 0.763 443 L CB -0.323 41.632 42.059 -0.175 0.000 0.908 443 L HN 0.309 nan 8.230 nan 0.000 0.437 444 L N 0.156 121.227 121.223 -0.254 0.000 2.295 444 L HA 0.300 4.640 4.340 -0.000 0.000 0.285 444 L C 0.116 176.892 176.870 -0.157 0.000 1.035 444 L CA -0.427 54.249 54.840 -0.274 0.000 0.806 444 L CB 1.446 43.246 42.059 -0.431 0.000 1.214 444 L HN -0.053 nan 8.230 nan 0.000 0.426 445 K N 2.286 122.646 120.400 -0.065 0.000 2.249 445 K HA 0.412 4.731 4.320 -0.000 0.000 0.280 445 K C -1.011 175.552 176.600 -0.063 0.000 1.033 445 K CA -0.484 55.778 56.287 -0.042 0.000 0.946 445 K CB 1.276 33.769 32.500 -0.012 0.000 1.005 445 K HN 0.359 nan 8.250 nan 0.000 0.469 446 V N 4.183 123.978 119.914 -0.198 0.000 2.394 446 V HA 0.051 4.171 4.120 -0.000 0.000 0.282 446 V C -0.179 175.681 176.094 -0.390 0.000 1.031 446 V CA -0.786 61.286 62.300 -0.380 0.000 0.881 446 V CB 1.355 32.736 31.823 -0.737 0.000 0.982 446 V HN 0.798 nan 8.190 nan 0.000 0.451 447 D N 3.562 123.861 120.400 -0.169 0.000 2.352 447 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 447 D C 0.384 176.566 176.300 -0.197 0.000 1.224 447 D CA -0.040 53.896 54.000 -0.107 0.000 0.879 447 D CB 0.858 41.713 40.800 0.091 0.000 1.057 447 D HN 0.512 nan 8.370 nan 0.000 0.491 448 Y N 2.623 122.868 120.300 -0.092 0.000 2.571 448 Y HA -0.070 4.480 4.550 -0.000 0.000 0.294 448 Y C 2.000 177.829 175.900 -0.118 0.000 1.141 448 Y CA 0.364 58.360 58.100 -0.172 0.000 1.308 448 Y CB -0.017 38.220 38.460 -0.371 0.000 1.002 448 Y HN 0.423 nan 8.280 nan 0.000 0.551 449 N N -0.788 117.937 118.700 0.043 0.000 2.173 449 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 449 N C 1.898 177.419 175.510 0.019 0.000 1.025 449 N CA 2.047 55.112 53.050 0.026 0.000 0.852 449 N CB -0.646 37.852 38.487 0.020 0.000 0.998 449 N HN 0.422 nan 8.380 nan 0.000 0.427 450 T N -2.052 112.510 114.554 0.013 0.000 3.022 450 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 450 T C 0.514 175.210 174.700 -0.007 0.000 1.060 450 T CA -0.037 62.068 62.100 0.008 0.000 1.013 450 T CB 0.391 69.269 68.868 0.018 0.000 0.982 450 T HN -0.092 nan 8.240 nan 0.000 0.508 451 K N 0.297 120.682 120.400 -0.024 0.000 3.407 451 K HA -0.145 4.175 4.320 -0.000 0.000 0.312 451 K C 0.022 176.573 176.600 -0.081 0.000 1.302 451 K CA 0.549 56.811 56.287 -0.041 0.000 0.931 451 K CB -2.045 30.468 32.500 0.023 0.000 1.257 451 K HN 0.574 nan 8.250 nan 0.000 0.454 452 R N 0.574 121.020 120.500 -0.089 0.000 2.590 452 R HA 0.295 4.635 4.340 -0.000 0.000 0.274 452 R C 0.588 176.727 176.300 -0.269 0.000 1.061 452 R CA -0.114 55.868 56.100 -0.195 0.000 1.081 452 R CB 0.365 30.528 30.300 -0.228 0.000 0.984 452 R HN 0.067 nan 8.270 nan 0.000 0.448 453 L N 3.856 124.850 121.223 -0.382 0.000 2.309 453 L HA 0.420 4.760 4.340 -0.000 0.000 0.282 453 L C -0.785 175.826 176.870 -0.430 0.000 1.036 453 L CA -0.662 53.971 54.840 -0.344 0.000 0.806 453 L CB 0.732 42.571 42.059 -0.367 0.000 1.220 453 L HN 0.495 nan 8.230 nan 0.000 0.429 454 Y N -0.209 120.052 120.300 -0.064 0.000 2.485 454 Y HA 0.334 4.884 4.550 -0.000 0.000 0.345 454 Y C -0.730 175.223 175.900 0.089 0.000 0.998 454 Y CA -0.561 57.570 58.100 0.051 0.000 1.059 454 Y CB 1.753 40.213 38.460 0.000 0.000 1.234 454 Y HN 0.417 nan 8.280 nan 0.000 0.461 455 W N 4.112 125.441 121.300 0.048 0.000 2.387 455 W HA 0.470 5.130 4.660 -0.000 0.000 0.310 455 W C 0.163 176.696 176.519 0.024 0.000 1.181 455 W CA -0.895 56.453 57.345 0.006 0.000 1.333 455 W CB 0.339 29.792 29.460 -0.011 0.000 1.286 455 W HN 0.289 nan 8.180 nan 0.000 0.455 456 R N 4.435 125.005 120.500 0.116 0.000 2.641 456 R HA 0.053 4.393 4.340 -0.000 0.000 0.269 456 R C -1.272 175.101 176.300 0.121 0.000 1.074 456 R CA -1.170 54.980 56.100 0.083 0.000 1.133 456 R CB 0.052 30.361 30.300 0.014 0.000 1.029 456 R HN 0.176 nan 8.270 nan 0.000 0.488 457 P HA -0.200 nan 4.420 nan 0.000 0.217 457 P C 0.878 178.238 177.300 0.099 0.000 1.151 457 P CA 1.451 64.619 63.100 0.112 0.000 0.849 457 P CB 0.199 31.953 31.700 0.089 0.000 0.787 458 S N -0.725 115.014 115.700 0.064 0.000 2.402 458 S HA -0.221 4.249 4.470 -0.000 0.000 0.233 458 S C 1.988 176.605 174.600 0.028 0.000 1.030 458 S CA 1.457 59.676 58.200 0.032 0.000 1.003 458 S CB -0.984 62.220 63.200 0.007 0.000 0.813 458 S HN 0.200 nan 8.310 nan 0.000 0.477 459 A N 0.958 123.791 122.820 0.021 0.000 1.969 459 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 459 A C 2.060 179.746 177.584 0.169 0.000 1.169 459 A CA 0.970 52.973 52.037 -0.056 0.000 0.635 459 A CB -0.519 18.264 19.000 -0.362 0.000 0.810 459 A HN 0.471 nan 8.150 nan 0.000 0.445 460 L N -0.775 120.631 121.223 0.304 0.000 2.109 460 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 460 L C 2.488 179.465 176.870 0.179 0.000 1.086 460 L CA 0.753 55.781 54.840 0.313 0.000 0.760 460 L CB -0.528 41.669 42.059 0.231 0.000 0.910 460 L HN 0.218 nan 8.230 nan 0.000 0.437 461 V N -0.925 119.066 119.914 0.129 0.000 2.287 461 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 461 V C 2.301 178.466 176.094 0.118 0.000 1.053 461 V CA 1.842 64.193 62.300 0.086 0.000 1.027 461 V CB -0.661 31.188 31.823 0.043 0.000 0.646 461 V HN 0.363 nan 8.190 nan 0.000 0.447 462 Y N 1.040 121.312 120.300 -0.045 0.000 2.224 462 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 462 Y C 2.738 178.603 175.900 -0.058 0.000 1.146 462 Y CA 1.881 59.928 58.100 -0.088 0.000 1.182 462 Y CB -0.520 37.874 38.460 -0.109 0.000 0.983 462 Y HN 0.148 nan 8.280 nan 0.000 0.524 463 R N 0.092 120.637 120.500 0.075 0.000 2.091 463 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 463 R C 2.026 178.320 176.300 -0.011 0.000 1.136 463 R CA 1.673 57.793 56.100 0.034 0.000 0.959 463 R CB -0.055 30.366 30.300 0.202 0.000 0.856 463 R HN 0.208 nan 8.270 nan 0.000 0.437 464 E N 0.676 120.887 120.200 0.019 0.000 2.085 464 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 464 E C 2.034 178.599 176.600 -0.057 0.000 0.994 464 E CA 1.359 57.758 56.400 -0.002 0.000 0.801 464 E CB -0.215 29.498 29.700 0.020 0.000 0.743 464 E HN 0.480 nan 8.360 nan 0.000 0.453 465 I N 0.746 121.245 120.570 -0.117 0.000 2.202 465 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 465 I C 2.475 178.341 176.117 -0.417 0.000 1.091 465 I CA 1.134 62.265 61.300 -0.282 0.000 1.368 465 I CB -0.350 37.419 38.000 -0.386 0.000 1.058 465 I HN 0.002 nan 8.210 nan 0.000 0.410 466 A N 0.952 123.513 122.820 -0.431 0.000 1.873 466 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 466 A C 2.439 179.990 177.584 -0.056 0.000 1.186 466 A CA 2.341 54.204 52.037 -0.290 0.000 0.616 466 A CB -1.274 17.528 19.000 -0.330 0.000 0.823 466 A HN 0.513 nan 8.150 nan 0.000 0.442 467 T N -2.187 112.337 114.554 -0.049 0.000 2.881 467 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 467 T C 1.393 176.113 174.700 0.033 0.000 1.068 467 T CA 1.464 63.570 62.100 0.011 0.000 1.131 467 T CB -0.413 68.463 68.868 0.013 0.000 0.871 467 T HN 0.459 nan 8.240 nan 0.000 0.479 468 N N 0.985 119.699 118.700 0.022 0.000 2.325 468 N HA 0.160 4.900 4.740 -0.000 0.000 0.182 468 N C 1.430 177.009 175.510 0.114 0.000 1.088 468 N CA 0.706 53.789 53.050 0.056 0.000 0.879 468 N CB 0.278 38.789 38.487 0.039 0.000 0.983 468 N HN 0.657 nan 8.380 nan 0.000 0.471 469 G N 1.164 110.052 108.800 0.148 0.000 2.273 469 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.280 469 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.280 469 G C -0.074 175.063 174.900 0.395 0.000 1.047 469 G CA 0.617 45.914 45.100 0.328 0.000 0.869 469 G HN 0.663 nan 8.290 nan 0.000 0.502 470 A N -1.120 121.849 122.820 0.248 0.000 2.599 470 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 470 A C -0.320 177.364 177.584 0.166 0.000 1.055 470 A CA -0.611 51.616 52.037 0.316 0.000 0.683 470 A CB 0.836 19.958 19.000 0.203 0.000 1.278 470 A HN 0.823 nan 8.150 nan 0.000 0.412 471 I N 2.947 123.664 120.570 0.245 0.000 2.421 471 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 471 I C 1.177 177.353 176.117 0.098 0.000 1.089 471 I CA 0.094 61.492 61.300 0.163 0.000 1.354 471 I CB 0.822 38.985 38.000 0.272 0.000 1.413 471 I HN 0.763 nan 8.210 nan 0.000 0.513 472 T N 0.866 115.452 114.554 0.053 0.000 2.868 472 T HA 0.091 4.441 4.350 -0.000 0.000 0.292 472 T C 0.945 175.651 174.700 0.009 0.000 1.028 472 T CA -0.788 61.326 62.100 0.023 0.000 1.059 472 T CB 1.255 70.137 68.868 0.022 0.000 0.991 472 T HN 0.452 nan 8.240 nan 0.000 0.531 473 D N 0.912 121.302 120.400 -0.017 0.000 2.149 473 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 473 D C 2.086 178.396 176.300 0.016 0.000 0.990 473 D CA 1.251 55.235 54.000 -0.027 0.000 0.839 473 D CB -0.018 40.759 40.800 -0.039 0.000 0.948 473 D HN 0.805 nan 8.370 nan 0.000 0.460 474 E N 0.950 121.165 120.200 0.027 0.000 2.338 474 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 474 E C 2.133 178.807 176.600 0.123 0.000 1.007 474 E CA 0.474 56.903 56.400 0.048 0.000 0.849 474 E CB -0.442 29.274 29.700 0.027 0.000 0.774 474 E HN 0.547 nan 8.360 nan 0.000 0.506 475 I N -2.993 117.649 120.570 0.120 0.000 4.154 475 I HA 0.271 4.441 4.170 -0.000 0.000 0.334 475 I C 1.552 177.699 176.117 0.050 0.000 1.371 475 I CA -0.374 61.000 61.300 0.123 0.000 1.110 475 I CB 0.221 38.242 38.000 0.035 0.000 1.085 475 I HN -0.249 nan 8.210 nan 0.000 0.398 476 E N 2.437 122.700 120.200 0.104 0.000 2.147 476 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 476 E C 1.885 178.515 176.600 0.050 0.000 1.005 476 E CA 2.023 58.469 56.400 0.077 0.000 0.810 476 E CB -0.333 29.400 29.700 0.054 0.000 0.736 476 E HN 0.771 nan 8.360 nan 0.000 0.460 477 H N 0.056 119.127 119.070 0.003 0.000 2.489 477 H HA -0.085 4.471 4.556 -0.000 0.000 0.293 477 H C 1.807 177.156 175.328 0.035 0.000 1.066 477 H CA 0.747 56.803 56.048 0.014 0.000 1.305 477 H CB -0.473 29.296 29.762 0.011 0.000 1.386 477 H HN 0.216 nan 8.280 nan 0.000 0.551 478 L N 0.862 121.736 121.223 -0.582 0.000 2.610 478 L HA -0.007 4.333 4.340 -0.000 0.000 0.232 478 L C 1.326 178.172 176.870 -0.040 0.000 1.149 478 L CA 0.186 54.759 54.840 -0.446 0.000 0.872 478 L CB -0.337 41.384 42.059 -0.563 0.000 0.992 478 L HN 0.294 nan 8.230 nan 0.000 0.447 479 N N 1.064 119.745 118.700 -0.031 0.000 3.178 479 N HA 0.036 4.776 4.740 -0.000 0.000 0.300 479 N C -0.594 174.930 175.510 0.023 0.000 1.242 479 N CA -0.065 52.976 53.050 -0.015 0.000 1.192 479 N CB 0.188 38.571 38.487 -0.175 0.000 1.463 479 N HN 0.224 nan 8.380 nan 0.000 0.539 480 S N -0.946 114.854 115.700 0.166 0.000 2.611 480 S HA 0.278 4.748 4.470 -0.000 0.000 0.268 480 S C -0.634 174.029 174.600 0.105 0.000 1.156 480 S CA -0.900 57.382 58.200 0.136 0.000 0.817 480 S CB 1.266 64.544 63.200 0.130 0.000 1.122 480 S HN -0.086 nan 8.310 nan 0.000 0.466 481 V N 2.443 122.289 119.914 -0.113 0.000 2.555 481 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 481 V C -2.252 173.404 176.094 -0.730 0.000 1.044 481 V CA -1.342 60.638 62.300 -0.533 0.000 1.026 481 V CB 0.266 31.915 31.823 -0.290 0.000 0.981 481 V HN 0.753 nan 8.190 nan 0.000 0.480 482 P HA 0.141 nan 4.420 nan 0.000 0.264 482 P C -2.554 174.372 177.300 -0.623 0.000 1.193 482 P CA -0.939 61.419 63.100 -1.237 0.000 0.763 482 P CB -0.277 30.955 31.700 -0.781 0.000 0.810 483 P HA -0.092 nan 4.420 nan 0.000 0.261 483 P C 0.838 178.040 177.300 -0.163 0.000 1.173 483 P CA 0.501 63.470 63.100 -0.218 0.000 0.760 483 P CB 0.354 31.982 31.700 -0.120 0.000 0.783 484 V N 4.391 124.233 119.914 -0.120 0.000 2.725 484 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 484 V C 2.283 178.406 176.094 0.048 0.000 1.058 484 V CA 1.341 63.590 62.300 -0.086 0.000 1.080 484 V CB -0.724 31.002 31.823 -0.161 0.000 0.713 484 V HN 0.607 nan 8.190 nan 0.000 0.465 485 K N 0.592 121.022 120.400 0.050 0.000 2.063 485 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 485 K C -0.390 176.285 176.600 0.126 0.000 1.048 485 K CA 1.808 58.187 56.287 0.153 0.000 0.928 485 K CB -0.865 31.677 32.500 0.071 0.000 0.713 485 K HN 0.444 nan 8.250 nan 0.000 0.442 486 P HA 0.016 nan 4.420 nan 0.000 0.241 486 P C -0.012 177.257 177.300 -0.052 0.000 1.191 486 P CA 0.552 63.634 63.100 -0.031 0.000 0.771 486 P CB 0.157 31.816 31.700 -0.070 0.000 0.929 487 L N -0.630 120.606 121.223 0.022 0.000 2.416 487 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 487 L C 1.128 178.059 176.870 0.100 0.000 1.093 487 L CA -1.232 53.627 54.840 0.032 0.000 0.801 487 L CB 0.642 42.733 42.059 0.053 0.000 1.191 487 L HN -0.203 nan 8.230 nan 0.000 0.459 488 R N 0.252 120.800 120.500 0.079 0.000 2.570 488 R HA 0.126 4.466 4.340 -0.000 0.000 0.277 488 R C -0.713 175.738 176.300 0.252 0.000 1.039 488 R CA 0.181 56.317 56.100 0.060 0.000 1.065 488 R CB 0.274 30.608 30.300 0.058 0.000 0.964 488 R HN 0.593 nan 8.270 nan 0.000 0.428 489 H N 0.000 119.076 119.070 0.010 0.000 2.539 489 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 489 H CA 0.000 56.056 56.048 0.013 0.000 1.023 489 H CB 0.000 29.766 29.762 0.006 0.000 1.292 489 H HN 0.000 nan 8.280 nan 0.000 0.496