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 2cer_1_B 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 0.000 175.898 176.300 -0.670 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.379 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 Y N 1.818 122.011 120.300 -0.179 0.000 2.326 2 Y HA 0.644 5.193 4.550 -0.002 0.000 0.329 2 Y C -0.309 175.416 175.900 -0.291 0.000 0.973 2 Y CA -0.615 57.182 58.100 -0.505 0.000 1.162 2 Y CB 2.396 40.383 38.460 -0.789 0.000 1.147 2 Y HN 0.591 nan 8.280 nan 0.000 0.456 3 S N 3.595 119.297 115.700 0.003 0.000 2.509 3 S HA 0.658 5.127 4.470 -0.002 0.000 0.297 3 S C -0.934 173.698 174.600 0.054 0.000 1.118 3 S CA -0.639 57.641 58.200 0.132 0.000 1.074 3 S CB 0.670 63.934 63.200 0.106 0.000 1.038 3 S HN 0.398 nan 8.310 nan 0.000 0.498 4 F N 2.022 122.069 119.950 0.163 0.000 2.470 4 F HA 0.475 5.001 4.527 -0.002 0.000 0.329 4 F C -1.867 173.949 175.800 0.026 0.000 1.072 4 F CA -2.158 55.844 58.000 0.004 0.000 0.989 4 F CB 0.361 39.270 39.000 -0.151 0.000 1.193 4 F HN 0.329 nan 8.300 nan 0.000 0.481 5 P HA -0.042 nan 4.420 nan 0.000 0.266 5 P C 0.285 177.696 177.300 0.185 0.000 1.180 5 P CA 0.305 63.480 63.100 0.125 0.000 0.765 5 P CB 0.506 32.271 31.700 0.108 0.000 0.806 6 N N 0.563 119.336 118.700 0.121 0.000 2.289 6 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 6 N C 1.372 176.944 175.510 0.104 0.000 1.016 6 N CA 1.526 54.645 53.050 0.114 0.000 0.872 6 N CB -0.173 38.356 38.487 0.070 0.000 0.973 6 N HN 0.499 nan 8.380 nan 0.000 0.433 7 S N 0.244 115.991 115.700 0.078 0.000 2.478 7 S HA -0.002 4.467 4.470 -0.002 0.000 0.222 7 S C 0.627 175.230 174.600 0.004 0.000 1.008 7 S CA -0.404 57.804 58.200 0.013 0.000 0.928 7 S CB -0.512 62.670 63.200 -0.031 0.000 0.781 7 S HN 0.201 nan 8.310 nan 0.000 0.518 8 F N 3.467 123.379 119.950 -0.062 0.000 2.602 8 F HA 0.292 4.818 4.527 -0.002 0.000 0.367 8 F C 0.787 176.494 175.800 -0.155 0.000 1.126 8 F CA 0.002 57.931 58.000 -0.119 0.000 1.321 8 F CB 0.454 39.421 39.000 -0.055 0.000 1.094 8 F HN 0.038 nan 8.300 nan 0.000 0.594 9 R N 5.249 125.375 120.500 -0.624 0.000 2.599 9 R HA 0.418 4.757 4.340 -0.002 0.000 0.295 9 R C -1.673 174.363 176.300 -0.440 0.000 0.963 9 R CA -0.886 55.012 56.100 -0.336 0.000 0.883 9 R CB 1.593 31.742 30.300 -0.252 0.000 1.171 9 R HN 0.467 nan 8.270 nan 0.000 0.450 10 F N 0.600 120.590 119.950 0.066 0.000 2.436 10 F HA 0.647 5.173 4.527 -0.002 0.000 0.340 10 F C 0.975 176.878 175.800 0.171 0.000 1.113 10 F CA 0.022 58.135 58.000 0.188 0.000 1.022 10 F CB 2.139 41.208 39.000 0.116 0.000 1.128 10 F HN 0.662 nan 8.300 nan 0.000 0.466 11 G N 1.872 110.965 108.800 0.488 0.000 2.793 11 G HA2 0.489 4.448 3.960 -0.002 0.000 0.248 11 G HA3 0.489 4.448 3.960 -0.002 0.000 0.248 11 G C -2.182 173.114 174.900 0.661 0.000 1.198 11 G CA -0.649 44.740 45.100 0.483 0.000 0.865 11 G HN 0.722 nan 8.290 nan 0.000 0.534 12 W N -0.471 120.944 121.300 0.192 0.000 3.032 12 W HA 0.846 5.505 4.660 -0.002 0.000 0.341 12 W C -0.806 175.766 176.519 0.088 0.000 1.202 12 W CA -0.940 56.494 57.345 0.149 0.000 1.132 12 W CB 1.434 30.964 29.460 0.117 0.000 1.465 12 W HN 0.563 nan 8.180 nan 0.000 0.576 13 S N 1.085 116.835 115.700 0.085 0.000 2.600 13 S HA 0.629 5.098 4.470 -0.002 0.000 0.300 13 S C -1.362 173.132 174.600 -0.177 0.000 1.087 13 S CA -0.735 57.455 58.200 -0.017 0.000 0.965 13 S CB 1.813 65.210 63.200 0.328 0.000 1.089 13 S HN 0.546 nan 8.310 nan 0.000 0.496 14 Q N 0.045 119.762 119.800 -0.139 0.000 2.527 14 Q HA 0.652 4.991 4.340 -0.002 0.000 0.280 14 Q C -2.102 173.907 176.000 0.016 0.000 0.977 14 Q CA -0.639 55.002 55.803 -0.269 0.000 0.837 14 Q CB 1.812 30.471 28.738 -0.133 0.000 1.454 14 Q HN 0.808 nan 8.270 nan 0.000 0.387 15 A N 0.840 123.656 122.820 -0.006 0.000 2.374 15 A HA 0.735 5.054 4.320 -0.002 0.000 0.317 15 A C 0.645 178.239 177.584 0.016 0.000 1.094 15 A CA 0.107 52.078 52.037 -0.110 0.000 0.765 15 A CB 1.272 19.873 19.000 -0.665 0.000 1.268 15 A HN 0.905 nan 8.150 nan 0.000 0.438 16 G N 0.330 109.225 108.800 0.158 0.000 2.459 16 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 16 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 16 G C 1.267 176.294 174.900 0.212 0.000 1.183 16 G CA 1.511 46.783 45.100 0.286 0.000 0.776 16 G HN 0.760 nan 8.290 nan 0.000 0.552 17 F N 1.649 121.620 119.950 0.036 0.000 2.126 17 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 17 F C 2.972 178.680 175.800 -0.153 0.000 1.096 17 F CA 2.038 60.015 58.000 -0.037 0.000 1.255 17 F CB -0.191 38.789 39.000 -0.033 0.000 0.997 17 F HN 0.234 nan 8.300 nan 0.000 0.479 18 Q N -1.119 118.512 119.800 -0.282 0.000 2.123 18 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 18 Q C 1.984 177.949 176.000 -0.058 0.000 0.966 18 Q CA 1.672 57.304 55.803 -0.285 0.000 0.845 18 Q CB -0.113 28.466 28.738 -0.266 0.000 0.907 18 Q HN 0.326 nan 8.270 nan 0.000 0.439 19 S N -0.166 115.532 115.700 -0.003 0.000 2.554 19 S HA 0.057 4.526 4.470 -0.002 0.000 0.227 19 S C 1.344 176.042 174.600 0.163 0.000 1.050 19 S CA -0.207 58.050 58.200 0.094 0.000 0.927 19 S CB 0.404 63.608 63.200 0.006 0.000 0.859 19 S HN 0.245 nan 8.310 nan 0.000 0.494 20 E N 1.597 121.901 120.200 0.173 0.000 2.031 20 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 20 E C 0.327 177.020 176.600 0.155 0.000 0.994 20 E CA 0.823 57.384 56.400 0.268 0.000 0.800 20 E CB -0.105 29.741 29.700 0.242 0.000 0.752 20 E HN 0.451 nan 8.360 nan 0.000 0.447 21 M N -0.672 118.942 119.600 0.023 0.000 2.240 21 M HA 0.189 4.668 4.480 -0.002 0.000 0.333 21 M C 0.933 177.275 176.300 0.069 0.000 1.110 21 M CA 0.953 56.248 55.300 -0.009 0.000 1.173 21 M CB 1.084 33.640 32.600 -0.073 0.000 1.458 21 M HN 0.368 nan 8.290 nan 0.000 0.458 22 G N 0.331 109.173 108.800 0.069 0.000 3.302 22 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.216 22 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.216 22 G C 0.047 174.999 174.900 0.086 0.000 1.008 22 G CA -0.020 45.136 45.100 0.093 0.000 0.852 22 G HN 0.769 nan 8.290 nan 0.000 0.485 23 T N 0.449 115.063 114.554 0.099 0.000 2.943 23 T HA 0.669 5.018 4.350 -0.002 0.000 0.284 23 T C -2.973 171.774 174.700 0.078 0.000 1.015 23 T CA -1.790 60.367 62.100 0.095 0.000 1.042 23 T CB 2.162 71.104 68.868 0.124 0.000 1.055 23 T HN 0.021 nan 8.240 nan 0.000 0.500 24 P HA 0.261 nan 4.420 nan 0.000 0.262 24 P C 1.057 178.393 177.300 0.059 0.000 1.182 24 P CA 1.194 64.325 63.100 0.051 0.000 0.761 24 P CB -0.013 31.714 31.700 0.045 0.000 0.795 25 G N 2.559 111.376 108.800 0.028 0.000 2.143 25 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.248 25 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.248 25 G C 0.828 175.703 174.900 -0.041 0.000 0.991 25 G CA 0.460 45.569 45.100 0.014 0.000 0.689 25 G HN 0.603 nan 8.290 nan 0.000 0.522 26 S N -1.121 114.521 115.700 -0.097 0.000 2.535 26 S HA 0.343 4.812 4.470 -0.002 0.000 0.214 26 S C 0.631 174.979 174.600 -0.420 0.000 0.980 26 S CA 0.639 58.620 58.200 -0.365 0.000 0.907 26 S CB 0.572 63.683 63.200 -0.147 0.000 0.790 26 S HN 0.628 nan 8.310 nan 0.000 0.510 27 E N 1.954 122.021 120.200 -0.222 0.000 2.414 27 E HA 0.029 4.378 4.350 -0.002 0.000 0.263 27 E C -1.156 175.292 176.600 -0.254 0.000 1.000 27 E CA 0.156 56.452 56.400 -0.174 0.000 0.914 27 E CB 0.358 30.007 29.700 -0.084 0.000 0.948 27 E HN 0.210 nan 8.360 nan 0.000 0.444 28 D N 5.747 126.006 120.400 -0.235 0.000 2.408 28 D HA 0.202 4.841 4.640 -0.002 0.000 0.261 28 D C -2.110 173.919 176.300 -0.452 0.000 1.190 28 D CA -2.118 51.734 54.000 -0.246 0.000 0.910 28 D CB 1.254 41.972 40.800 -0.137 0.000 1.097 28 D HN 0.191 nan 8.370 nan 0.000 0.522 29 P HA 0.086 nan 4.420 nan 0.000 0.245 29 P C -0.165 176.769 177.300 -0.610 0.000 1.212 29 P CA 0.296 62.590 63.100 -1.344 0.000 0.774 29 P CB 0.008 31.238 31.700 -0.783 0.000 0.999 30 N N -0.288 118.252 118.700 -0.266 0.000 2.320 30 N HA 0.062 4.801 4.740 -0.002 0.000 0.237 30 N C 0.040 175.553 175.510 0.004 0.000 1.129 30 N CA -0.104 52.902 53.050 -0.075 0.000 0.854 30 N CB 0.235 38.712 38.487 -0.016 0.000 1.083 30 N HN 0.153 nan 8.380 nan 0.000 0.504 31 T N -2.670 111.925 114.554 0.067 0.000 2.940 31 T HA 0.163 4.511 4.350 -0.002 0.000 0.288 31 T C 0.978 175.743 174.700 0.109 0.000 1.033 31 T CA -0.892 61.265 62.100 0.096 0.000 1.033 31 T CB 1.602 70.570 68.868 0.167 0.000 1.079 31 T HN 0.003 nan 8.240 nan 0.000 0.496 32 D N 0.245 120.660 120.400 0.025 0.000 2.123 32 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 32 D C 1.450 177.762 176.300 0.019 0.000 0.992 32 D CA 1.217 55.186 54.000 -0.051 0.000 0.833 32 D CB -0.631 40.057 40.800 -0.187 0.000 0.954 32 D HN 0.737 nan 8.370 nan 0.000 0.455 33 W N -0.051 121.227 121.300 -0.037 0.000 2.358 33 W HA -0.113 4.546 4.660 -0.001 0.000 0.303 33 W C 2.419 179.090 176.519 0.254 0.000 1.208 33 W CA 0.983 58.297 57.345 -0.052 0.000 1.274 33 W CB -0.667 28.439 29.460 -0.589 0.000 1.138 33 W HN -0.007 nan 8.180 nan 0.000 0.515 34 Y N 1.309 121.860 120.300 0.418 0.000 2.128 34 Y HA -0.304 4.245 4.550 -0.002 0.000 0.284 34 Y C 2.574 178.741 175.900 0.445 0.000 1.154 34 Y CA 2.493 60.918 58.100 0.541 0.000 1.149 34 Y CB -0.615 38.064 38.460 0.364 0.000 0.976 34 Y HN -0.165 nan 8.280 nan 0.000 0.505 35 K N -0.276 120.402 120.400 0.463 0.000 2.097 35 K HA -0.252 4.067 4.320 -0.002 0.000 0.206 35 K C 2.283 179.026 176.600 0.237 0.000 1.049 35 K CA 1.570 58.031 56.287 0.290 0.000 0.933 35 K CB -0.786 31.819 32.500 0.176 0.000 0.717 35 K HN 0.631 nan 8.250 nan 0.000 0.442 36 W N 1.749 123.057 121.300 0.014 0.000 2.338 36 W HA -0.203 4.456 4.660 -0.002 0.000 0.304 36 W C 1.558 178.077 176.519 -0.001 0.000 1.212 36 W CA 2.022 59.309 57.345 -0.096 0.000 1.264 36 W CB 0.021 29.274 29.460 -0.344 0.000 1.142 36 W HN 0.057 nan 8.180 nan 0.000 0.512 37 V N -2.073 117.987 119.914 0.244 0.000 3.306 37 V HA -0.064 4.055 4.120 -0.002 0.000 0.264 37 V C 1.185 177.203 176.094 -0.127 0.000 1.149 37 V CA 1.640 64.010 62.300 0.117 0.000 1.143 37 V CB -0.952 31.101 31.823 0.383 0.000 0.767 37 V HN 0.079 nan 8.190 nan 0.000 0.476 38 H N 0.075 119.094 119.070 -0.085 0.000 2.551 38 H HA 0.335 4.890 4.556 -0.002 0.000 0.271 38 H C 0.357 175.627 175.328 -0.097 0.000 0.984 38 H CA 0.074 56.055 56.048 -0.111 0.000 1.164 38 H CB 0.097 29.779 29.762 -0.134 0.000 1.437 38 H HN 0.553 nan 8.280 nan 0.000 0.550 39 D N 1.132 121.501 120.400 -0.052 0.000 2.371 39 D HA 0.008 4.647 4.640 -0.002 0.000 0.256 39 D C -1.497 174.725 176.300 -0.131 0.000 1.193 39 D CA -1.730 52.204 54.000 -0.109 0.000 0.881 39 D CB 1.314 41.982 40.800 -0.219 0.000 1.143 39 D HN 0.006 nan 8.370 nan 0.000 0.473 40 P HA -0.186 nan 4.420 nan 0.000 0.216 40 P C 0.706 177.947 177.300 -0.099 0.000 1.153 40 P CA 1.310 64.366 63.100 -0.074 0.000 0.858 40 P CB 0.196 31.868 31.700 -0.046 0.000 0.789 41 E N -1.175 118.953 120.200 -0.118 0.000 2.072 41 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 41 E C 1.881 178.375 176.600 -0.177 0.000 0.985 41 E CA 0.747 57.072 56.400 -0.126 0.000 0.801 41 E CB -0.434 29.197 29.700 -0.116 0.000 0.750 41 E HN 0.203 nan 8.360 nan 0.000 0.452 42 N N 0.496 119.027 118.700 -0.280 0.000 2.149 42 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 42 N C 1.726 177.097 175.510 -0.231 0.000 1.019 42 N CA 1.175 54.001 53.050 -0.373 0.000 0.857 42 N CB -0.113 37.959 38.487 -0.692 0.000 0.997 42 N HN 0.191 nan 8.380 nan 0.000 0.426 43 M N 0.236 119.727 119.600 -0.181 0.000 2.067 43 M HA -0.070 4.409 4.480 -0.002 0.000 0.260 43 M C 2.192 178.444 176.300 -0.080 0.000 1.069 43 M CA 1.570 56.801 55.300 -0.115 0.000 1.117 43 M CB -0.296 32.245 32.600 -0.097 0.000 1.334 43 M HN 0.138 nan 8.290 nan 0.000 0.407 44 A N 0.168 122.942 122.820 -0.077 0.000 1.972 44 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 44 A C 2.211 179.765 177.584 -0.049 0.000 1.169 44 A CA 1.798 53.802 52.037 -0.054 0.000 0.635 44 A CB -0.805 18.166 19.000 -0.049 0.000 0.810 44 A HN 0.534 nan 8.150 nan 0.000 0.446 45 A N -1.740 121.041 122.820 -0.065 0.000 2.206 45 A HA 0.389 4.708 4.320 -0.002 0.000 0.211 45 A C 1.871 179.436 177.584 -0.032 0.000 1.158 45 A CA 1.232 53.239 52.037 -0.050 0.000 0.761 45 A CB -0.963 17.996 19.000 -0.067 0.000 0.801 45 A HN 1.876 nan 8.150 nan 0.000 0.473 46 G N -1.027 107.752 108.800 -0.035 0.000 2.160 46 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.251 46 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.251 46 G C 0.743 175.649 174.900 0.011 0.000 1.008 46 G CA 0.590 45.685 45.100 -0.009 0.000 0.724 46 G HN 0.438 nan 8.290 nan 0.000 0.514 47 L N -0.672 120.540 121.223 -0.019 0.000 2.156 47 L HA 0.181 4.520 4.340 -0.002 0.000 0.208 47 L C 1.711 178.627 176.870 0.077 0.000 1.095 47 L CA 1.540 56.394 54.840 0.024 0.000 0.770 47 L CB -0.135 41.892 42.059 -0.054 0.000 0.914 47 L HN 0.483 nan 8.230 nan 0.000 0.439 48 V N -5.080 114.832 119.914 -0.003 0.000 2.919 48 V HA 0.365 4.484 4.120 -0.002 0.000 0.316 48 V C 1.020 177.130 176.094 0.026 0.000 1.077 48 V CA -0.214 62.119 62.300 0.055 0.000 0.977 48 V CB 1.577 33.394 31.823 -0.010 0.000 1.039 48 V HN 0.134 nan 8.190 nan 0.000 0.441 49 S N 0.820 116.544 115.700 0.040 0.000 2.428 49 S HA 0.252 4.721 4.470 -0.002 0.000 0.230 49 S C 1.656 176.249 174.600 -0.012 0.000 1.014 49 S CA 1.401 59.605 58.200 0.007 0.000 0.957 49 S CB -0.113 63.073 63.200 -0.022 0.000 0.784 49 S HN 2.725 nan 8.310 nan 0.000 0.499 50 G N 0.685 109.471 108.800 -0.024 0.000 2.232 50 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.226 50 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.226 50 G C -0.423 174.450 174.900 -0.045 0.000 0.996 50 G CA 0.004 45.076 45.100 -0.046 0.000 0.626 50 G HN 0.551 nan 8.290 nan 0.000 0.509 51 D N 0.781 121.174 120.400 -0.012 0.000 2.399 51 D HA 0.553 5.192 4.640 -0.002 0.000 0.241 51 D C 0.743 177.022 176.300 -0.035 0.000 1.133 51 D CA 0.397 54.409 54.000 0.020 0.000 0.890 51 D CB 0.986 41.767 40.800 -0.033 0.000 1.201 51 D HN 0.394 nan 8.370 nan 0.000 0.432 52 L N 2.781 123.933 121.223 -0.118 0.000 2.365 52 L HA 0.301 4.640 4.340 -0.002 0.000 0.273 52 L C -1.528 175.024 176.870 -0.530 0.000 1.000 52 L CA -1.775 52.839 54.840 -0.377 0.000 0.819 52 L CB 2.500 44.369 42.059 -0.317 0.000 1.284 52 L HN 0.159 nan 8.230 nan 0.000 0.418 53 P HA -0.183 nan 4.420 nan 0.000 0.220 53 P C 0.866 177.964 177.300 -0.335 0.000 1.148 53 P CA 1.104 63.540 63.100 -1.107 0.000 0.803 53 P CB 0.143 31.037 31.700 -1.343 0.000 0.782 54 E N 0.643 120.767 120.200 -0.127 0.000 2.409 54 E HA -0.146 4.202 4.350 -0.002 0.000 0.198 54 E C 0.369 176.991 176.600 0.038 0.000 1.024 54 E CA 0.804 57.216 56.400 0.020 0.000 0.861 54 E CB -1.265 28.516 29.700 0.134 0.000 0.788 54 E HN 0.382 nan 8.360 nan 0.000 0.521 55 N N 0.893 119.631 118.700 0.064 0.000 2.279 55 N HA 0.172 4.911 4.740 -0.002 0.000 0.226 55 N C 0.495 175.958 175.510 -0.080 0.000 1.126 55 N CA 0.129 53.195 53.050 0.027 0.000 0.846 55 N CB 1.058 39.553 38.487 0.014 0.000 1.050 55 N HN 0.210 nan 8.380 nan 0.000 0.502 56 G N 1.221 110.083 108.800 0.103 0.000 2.494 56 G HA2 0.119 4.078 3.960 -0.002 0.000 0.270 56 G HA3 0.119 4.078 3.960 -0.002 0.000 0.270 56 G C -1.471 173.626 174.900 0.327 0.000 1.423 56 G CA -0.739 44.490 45.100 0.214 0.000 1.055 56 G HN -0.078 nan 8.290 nan 0.000 0.536 57 P HA 0.063 nan 4.420 nan 0.000 0.222 57 P C 1.039 178.525 177.300 0.310 0.000 1.147 57 P CA 1.519 64.825 63.100 0.343 0.000 0.790 57 P CB 0.167 32.129 31.700 0.436 0.000 0.780 58 G N -1.216 107.738 108.800 0.255 0.000 2.256 58 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.272 58 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.272 58 G C 0.492 175.513 174.900 0.203 0.000 1.076 58 G CA 0.173 45.400 45.100 0.212 0.000 0.882 58 G HN 0.284 nan 8.290 nan 0.000 0.497 59 Y N -0.967 119.310 120.300 -0.037 0.000 2.333 59 Y HA -0.038 4.511 4.550 -0.002 0.000 0.290 59 Y C 2.323 178.235 175.900 0.020 0.000 1.144 59 Y CA 2.047 59.930 58.100 -0.362 0.000 1.228 59 Y CB -0.097 38.014 38.460 -0.583 0.000 0.985 59 Y HN 0.550 nan 8.280 nan 0.000 0.542 60 W N 0.661 121.919 121.300 -0.071 0.000 2.338 60 W HA -0.187 4.472 4.660 -0.001 0.000 0.304 60 W C 2.054 178.635 176.519 0.103 0.000 1.212 60 W CA 1.934 59.238 57.345 -0.068 0.000 1.264 60 W CB -0.642 28.740 29.460 -0.130 0.000 1.142 60 W HN 0.260 nan 8.180 nan 0.000 0.512 61 G N -0.534 108.400 108.800 0.223 0.000 2.492 61 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.214 61 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.214 61 G C 1.002 175.897 174.900 -0.008 0.000 1.147 61 G CA 0.458 45.637 45.100 0.132 0.000 0.809 61 G HN 0.113 nan 8.290 nan 0.000 0.533 62 N N 0.155 118.834 118.700 -0.035 0.000 2.214 62 N HA 0.090 4.829 4.740 -0.002 0.000 0.214 62 N C 1.396 176.783 175.510 -0.205 0.000 1.132 62 N CA -0.315 52.688 53.050 -0.078 0.000 0.856 62 N CB 0.060 38.637 38.487 0.150 0.000 1.020 62 N HN 0.577 nan 8.380 nan 0.000 0.509 63 Y N 0.732 120.706 120.300 -0.543 0.000 2.283 63 Y HA -0.122 4.427 4.550 -0.002 0.000 0.285 63 Y C 1.774 177.342 175.900 -0.554 0.000 1.176 63 Y CA 1.045 58.590 58.100 -0.926 0.000 1.229 63 Y CB -0.502 37.163 38.460 -1.325 0.000 0.975 63 Y HN -0.111 nan 8.280 nan 0.000 0.537 64 K N 0.056 120.029 120.400 -0.712 0.000 2.062 64 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 64 K C 2.056 178.603 176.600 -0.088 0.000 1.051 64 K CA 1.581 57.654 56.287 -0.357 0.000 0.941 64 K CB -0.290 31.934 32.500 -0.459 0.000 0.719 64 K HN 0.357 nan 8.250 nan 0.000 0.440 65 T N 1.095 115.611 114.554 -0.063 0.000 2.759 65 T HA -0.130 4.219 4.350 -0.002 0.000 0.269 65 T C 1.526 176.286 174.700 0.100 0.000 1.042 65 T CA 1.276 63.393 62.100 0.029 0.000 1.140 65 T CB -0.267 68.615 68.868 0.024 0.000 0.864 65 T HN 0.048 nan 8.240 nan 0.000 0.455 66 F N 1.175 121.077 119.950 -0.080 0.000 2.102 66 F HA -0.022 4.504 4.527 -0.002 0.000 0.298 66 F C 2.386 178.178 175.800 -0.013 0.000 1.105 66 F CA 0.948 58.915 58.000 -0.054 0.000 1.239 66 F CB -0.830 38.230 39.000 0.100 0.000 0.991 66 F HN 0.395 nan 8.300 nan 0.000 0.474 67 H N -2.014 117.233 119.070 0.294 0.000 2.423 67 H HA -0.148 4.407 4.556 -0.002 0.000 0.297 67 H C 1.690 177.081 175.328 0.105 0.000 1.075 67 H CA 0.918 57.095 56.048 0.214 0.000 1.342 67 H CB -0.019 29.893 29.762 0.251 0.000 1.395 67 H HN 0.112 nan 8.280 nan 0.000 0.530 68 D N 0.203 120.713 120.400 0.183 0.000 2.178 68 D HA -0.119 4.520 4.640 -0.002 0.000 0.202 68 D C 1.785 178.154 176.300 0.115 0.000 0.974 68 D CA 0.753 54.822 54.000 0.115 0.000 0.841 68 D CB -0.071 40.767 40.800 0.064 0.000 0.953 68 D HN 0.256 nan 8.370 nan 0.000 0.478 69 N N -0.051 118.705 118.700 0.092 0.000 2.207 69 N HA -0.048 4.690 4.740 -0.002 0.000 0.182 69 N C 1.681 177.201 175.510 0.017 0.000 1.020 69 N CA 1.090 54.217 53.050 0.129 0.000 0.858 69 N CB -0.202 38.290 38.487 0.009 0.000 0.991 69 N HN 0.179 nan 8.380 nan 0.000 0.427 70 A N 1.077 123.829 122.820 -0.113 0.000 2.015 70 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 70 A C 2.167 179.766 177.584 0.024 0.000 1.163 70 A CA 1.116 53.049 52.037 -0.174 0.000 0.646 70 A CB -0.420 18.343 19.000 -0.395 0.000 0.806 70 A HN 0.344 nan 8.150 nan 0.000 0.448 71 Q N -0.202 119.653 119.800 0.091 0.000 2.062 71 Q HA -0.125 4.213 4.340 -0.002 0.000 0.196 71 Q C 1.907 177.974 176.000 0.112 0.000 0.967 71 Q CA 1.461 57.328 55.803 0.107 0.000 0.832 71 Q CB -0.126 28.675 28.738 0.106 0.000 0.899 71 Q HN 0.628 nan 8.270 nan 0.000 0.442 72 K N 0.044 120.536 120.400 0.154 0.000 2.113 72 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 72 K C 1.830 178.599 176.600 0.282 0.000 1.047 72 K CA 1.500 57.906 56.287 0.198 0.000 0.928 72 K CB -0.103 32.544 32.500 0.244 0.000 0.716 72 K HN 0.294 nan 8.250 nan 0.000 0.446 73 M N -0.437 119.333 119.600 0.283 0.000 2.618 73 M HA 0.008 4.487 4.480 -0.002 0.000 0.240 73 M C 0.448 176.754 176.300 0.011 0.000 1.123 73 M CA 0.600 56.001 55.300 0.168 0.000 1.060 73 M CB 0.456 32.976 32.600 -0.133 0.000 1.535 73 M HN 0.426 nan 8.290 nan 0.000 0.507 74 G N 1.237 110.064 108.800 0.044 0.000 2.153 74 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.252 74 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.252 74 G C 0.028 174.940 174.900 0.020 0.000 0.994 74 G CA -0.074 45.041 45.100 0.025 0.000 0.698 74 G HN 0.444 nan 8.290 nan 0.000 0.521 75 L N -0.697 120.543 121.223 0.029 0.000 2.439 75 L HA 0.364 4.703 4.340 -0.002 0.000 0.269 75 L C 1.430 178.400 176.870 0.166 0.000 1.179 75 L CA 0.207 55.112 54.840 0.108 0.000 0.828 75 L CB 0.721 42.898 42.059 0.197 0.000 1.106 75 L HN 0.067 nan 8.230 nan 0.000 0.467 76 K N 2.998 123.503 120.400 0.175 0.000 2.517 76 K HA 0.419 4.738 4.320 -0.002 0.000 0.210 76 K C -0.439 176.234 176.600 0.122 0.000 1.166 76 K CA 0.024 56.390 56.287 0.132 0.000 1.030 76 K CB 1.505 34.061 32.500 0.093 0.000 0.974 76 K HN 0.503 nan 8.250 nan 0.000 0.585 77 I N -0.035 120.617 120.570 0.137 0.000 2.913 77 I HA 0.527 4.696 4.170 -0.002 0.000 0.302 77 I C -2.164 173.932 176.117 -0.035 0.000 1.246 77 I CA -0.815 60.525 61.300 0.068 0.000 1.010 77 I CB 2.208 40.204 38.000 -0.005 0.000 1.259 77 I HN -0.038 nan 8.210 nan 0.000 0.434 78 A N 6.188 128.878 122.820 -0.218 0.000 2.520 78 A HA 0.790 5.109 4.320 -0.002 0.000 0.298 78 A C -1.605 175.762 177.584 -0.362 0.000 1.051 78 A CA -0.677 50.986 52.037 -0.623 0.000 0.690 78 A CB 1.921 20.275 19.000 -1.076 0.000 1.281 78 A HN 0.669 nan 8.150 nan 0.000 0.402 79 R N 2.117 122.379 120.500 -0.398 0.000 2.599 79 R HA 0.824 5.162 4.340 -0.002 0.000 0.295 79 R C -2.328 173.890 176.300 -0.136 0.000 0.963 79 R CA -0.411 55.570 56.100 -0.197 0.000 0.883 79 R CB 1.113 31.340 30.300 -0.122 0.000 1.171 79 R HN 0.613 nan 8.270 nan 0.000 0.450 80 L N 2.791 124.019 121.223 0.008 0.000 2.479 80 L HA 0.481 4.820 4.340 -0.002 0.000 0.255 80 L C -0.790 176.167 176.870 0.146 0.000 1.026 80 L CA -0.724 54.181 54.840 0.107 0.000 0.842 80 L CB 2.260 44.443 42.059 0.206 0.000 1.444 80 L HN 0.850 nan 8.230 nan 0.000 0.409 81 N N 0.046 118.886 118.700 0.233 0.000 2.362 81 N HA 0.608 5.347 4.740 -0.002 0.000 0.299 81 N C -0.907 174.787 175.510 0.307 0.000 1.170 81 N CA -0.580 52.626 53.050 0.261 0.000 0.825 81 N CB 2.160 40.850 38.487 0.338 0.000 1.299 81 N HN 0.359 nan 8.380 nan 0.000 0.502 82 V N -1.635 118.413 119.914 0.224 0.000 2.546 82 V HA 0.392 4.511 4.120 -0.002 0.000 0.284 82 V C 0.269 176.650 176.094 0.478 0.000 1.050 82 V CA -0.683 61.668 62.300 0.085 0.000 0.981 82 V CB 0.861 32.585 31.823 -0.166 0.000 0.990 82 V HN 0.571 nan 8.190 nan 0.000 0.474 83 E N 4.320 124.880 120.200 0.601 0.000 2.129 83 E HA 0.024 4.373 4.350 -0.002 0.000 0.283 83 E C 0.361 177.341 176.600 0.634 0.000 1.080 83 E CA -0.195 56.565 56.400 0.600 0.000 0.867 83 E CB 0.829 30.835 29.700 0.511 0.000 1.056 83 E HN 1.018 nan 8.360 nan 0.000 0.404 84 W N 4.426 125.912 121.300 0.309 0.000 2.290 84 W HA -0.321 4.338 4.660 -0.002 0.000 0.318 84 W C 1.943 178.495 176.519 0.055 0.000 1.248 84 W CA 2.483 59.700 57.345 -0.212 0.000 1.263 84 W CB -0.719 28.448 29.460 -0.489 0.000 1.147 84 W HN 0.516 nan 8.180 nan 0.000 0.494 85 S N 0.310 116.204 115.700 0.324 0.000 2.423 85 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 85 S C 1.853 176.602 174.600 0.249 0.000 1.014 85 S CA 1.306 59.631 58.200 0.209 0.000 0.965 85 S CB -0.596 62.677 63.200 0.122 0.000 0.785 85 S HN 0.444 nan 8.310 nan 0.000 0.495 86 R N 0.262 120.939 120.500 0.295 0.000 2.153 86 R HA 0.182 4.521 4.340 -0.002 0.000 0.218 86 R C 1.674 178.140 176.300 0.278 0.000 1.072 86 R CA 0.958 57.201 56.100 0.237 0.000 0.990 86 R CB -0.287 30.157 30.300 0.240 0.000 0.889 86 R HN 0.417 nan 8.270 nan 0.000 0.452 87 I N -0.302 120.477 120.570 0.348 0.000 2.556 87 I HA -0.008 4.161 4.170 -0.002 0.000 0.251 87 I C 0.525 176.526 176.117 -0.193 0.000 1.105 87 I CA 0.951 62.331 61.300 0.132 0.000 1.436 87 I CB -0.371 37.798 38.000 0.281 0.000 1.139 87 I HN -0.076 nan 8.210 nan 0.000 0.438 88 F N 2.862 123.095 119.950 0.473 0.000 2.371 88 F HA 0.375 4.901 4.527 -0.002 0.000 0.343 88 F C -1.592 174.448 175.800 0.400 0.000 1.150 88 F CA -2.129 56.116 58.000 0.409 0.000 1.220 88 F CB 0.243 39.560 39.000 0.528 0.000 1.475 88 F HN -0.066 nan 8.300 nan 0.000 0.521 89 P HA -0.053 nan 4.420 nan 0.000 0.225 89 P C -0.322 177.088 177.300 0.184 0.000 1.156 89 P CA 0.928 64.183 63.100 0.258 0.000 0.787 89 P CB 0.376 32.158 31.700 0.138 0.000 0.802 90 N N -0.399 118.303 118.700 0.004 0.000 2.362 90 N HA 0.389 5.128 4.740 -0.002 0.000 0.299 90 N C -2.786 172.150 175.510 -0.957 0.000 1.170 90 N CA -2.137 50.742 53.050 -0.284 0.000 0.825 90 N CB 0.791 39.205 38.487 -0.122 0.000 1.299 90 N HN -0.136 nan 8.380 nan 0.000 0.502 91 P HA 0.113 nan 4.420 nan 0.000 0.272 91 P C -0.950 175.657 177.300 -1.155 0.000 1.230 91 P CA -0.308 61.709 63.100 -1.804 0.000 0.788 91 P CB 0.580 31.785 31.700 -0.825 0.000 0.949 92 L N 3.160 123.680 121.223 -1.171 0.000 2.352 92 L HA 0.507 4.846 4.340 -0.002 0.000 0.269 92 L C -1.996 174.551 176.870 -0.537 0.000 1.034 92 L CA -2.383 51.987 54.840 -0.784 0.000 0.806 92 L CB -0.434 41.307 42.059 -0.530 0.000 1.244 92 L HN 0.311 nan 8.230 nan 0.000 0.447 93 P HA 0.011 nan 4.420 nan 0.000 0.264 93 P C -0.355 176.845 177.300 -0.168 0.000 1.183 93 P CA -0.197 62.740 63.100 -0.273 0.000 0.763 93 P CB 0.286 31.862 31.700 -0.207 0.000 0.807 94 R N 4.183 124.620 120.500 -0.105 0.000 2.538 94 R HA 0.081 4.420 4.340 -0.002 0.000 0.282 94 R C -2.026 174.233 176.300 -0.068 0.000 1.009 94 R CA -0.917 55.148 56.100 -0.060 0.000 1.063 94 R CB -0.452 29.836 30.300 -0.019 0.000 0.945 94 R HN 0.350 nan 8.270 nan 0.000 0.414 95 P HA 0.146 nan 4.420 nan 0.000 0.274 95 P C -0.939 176.319 177.300 -0.070 0.000 1.237 95 P CA -0.155 62.856 63.100 -0.148 0.000 0.793 95 P CB 0.721 32.096 31.700 -0.542 0.000 0.977 96 Q N 0.945 120.736 119.800 -0.014 0.000 2.260 96 Q HA 0.294 4.633 4.340 -0.002 0.000 0.242 96 Q C 0.489 176.520 176.000 0.052 0.000 0.932 96 Q CA -0.626 55.190 55.803 0.022 0.000 0.891 96 Q CB -0.359 nan 28.738 nan 0.000 1.222 96 Q HN 0.577 nan 8.270 nan 0.000 0.453 97 N N -0.359 118.371 118.700 0.050 0.000 2.714 97 N HA -0.150 4.589 4.740 -0.002 0.000 0.253 97 N C -1.094 174.485 175.510 0.115 0.000 1.024 97 N CA 1.211 54.300 53.050 0.066 0.000 0.726 97 N CB -1.187 37.348 38.487 0.080 0.000 0.908 97 N HN 0.703 nan 8.380 nan 0.000 0.542 98 F N 1.102 120.975 119.950 -0.127 0.000 2.562 98 F HA 0.333 4.859 4.527 -0.002 0.000 0.319 98 F C -0.946 174.781 175.800 -0.122 0.000 1.154 98 F CA -1.334 56.552 58.000 -0.190 0.000 0.931 98 F CB 1.332 40.030 39.000 -0.504 0.000 1.198 98 F HN -0.124 nan 8.300 nan 0.000 0.444 99 D N 5.003 124.926 120.400 -0.795 0.000 2.473 99 D HA 0.233 4.872 4.640 -0.002 0.000 0.226 99 D C 1.023 176.786 176.300 -0.896 0.000 1.089 99 D CA 0.509 54.129 54.000 -0.633 0.000 0.883 99 D CB 1.545 42.162 40.800 -0.306 0.000 1.029 99 D HN 0.871 nan 8.370 nan 0.000 0.517 100 E N 1.765 121.470 120.200 -0.824 0.000 2.331 100 E HA -0.184 4.165 4.350 -0.002 0.000 0.199 100 E C 1.601 178.055 176.600 -0.243 0.000 1.008 100 E CA 1.608 57.704 56.400 -0.507 0.000 0.843 100 E CB -0.527 nan 29.700 nan 0.000 0.761 100 E HN 0.519 nan 8.360 nan 0.000 0.507 101 S N -0.706 114.860 115.700 -0.223 0.000 2.503 101 S HA 0.112 4.581 4.470 -0.002 0.000 0.217 101 S C 0.989 175.531 174.600 -0.097 0.000 0.999 101 S CA -0.092 58.034 58.200 -0.124 0.000 0.914 101 S CB 0.041 63.179 63.200 -0.103 0.000 0.782 101 S HN 0.457 nan 8.310 nan 0.000 0.520 102 K N 2.048 122.374 120.400 -0.123 0.000 2.379 102 K HA 0.126 4.445 4.320 -0.002 0.000 0.284 102 K C 1.085 177.688 176.600 0.004 0.000 1.044 102 K CA -0.179 56.074 56.287 -0.057 0.000 0.974 102 K CB 0.718 33.183 32.500 -0.057 0.000 0.962 102 K HN 0.324 nan 8.250 nan 0.000 0.474 103 Q N 1.922 121.739 119.800 0.029 0.000 2.050 103 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 103 Q C -0.369 175.749 176.000 0.197 0.000 0.980 103 Q CA 1.476 57.328 55.803 0.081 0.000 0.840 103 Q CB 0.357 29.106 28.738 0.019 0.000 0.898 103 Q HN 0.540 nan 8.270 nan 0.000 0.424 104 D N -0.129 120.373 120.400 0.171 0.000 2.210 104 D HA 0.238 4.877 4.640 -0.002 0.000 0.249 104 D C -1.177 175.213 176.300 0.150 0.000 1.062 104 D CA -0.215 53.900 54.000 0.191 0.000 0.891 104 D CB 1.947 42.839 40.800 0.154 0.000 1.186 104 D HN -0.095 nan 8.370 nan 0.000 0.432 105 V N 2.072 122.070 119.914 0.142 0.000 2.289 105 V HA 0.158 4.277 4.120 -0.002 0.000 0.272 105 V C 1.252 177.397 176.094 0.086 0.000 1.026 105 V CA -0.475 61.920 62.300 0.159 0.000 0.807 105 V CB 0.784 32.740 31.823 0.221 0.000 1.044 105 V HN 0.766 nan 8.190 nan 0.000 0.443 106 T N -0.218 114.380 114.554 0.074 0.000 3.065 106 T HA 0.217 4.566 4.350 -0.002 0.000 0.252 106 T C 0.384 175.098 174.700 0.024 0.000 1.099 106 T CA 0.329 62.449 62.100 0.033 0.000 1.063 106 T CB 0.544 69.431 68.868 0.031 0.000 0.948 106 T HN 0.617 nan 8.240 nan 0.000 0.506 107 E N -0.073 120.156 120.200 0.048 0.000 2.363 107 E HA 0.524 4.873 4.350 -0.002 0.000 0.281 107 E C -2.239 174.386 176.600 0.041 0.000 0.953 107 E CA -0.847 55.569 56.400 0.026 0.000 0.778 107 E CB 2.528 32.245 29.700 0.028 0.000 1.220 107 E HN 0.024 nan 8.360 nan 0.000 0.431 108 V N 3.524 123.412 119.914 -0.044 0.000 2.447 108 V HA 0.272 4.391 4.120 -0.002 0.000 0.292 108 V C -0.402 175.608 176.094 -0.140 0.000 1.021 108 V CA -0.738 61.477 62.300 -0.141 0.000 0.850 108 V CB 1.576 33.150 31.823 -0.416 0.000 1.005 108 V HN 0.665 nan 8.190 nan 0.000 0.426 109 E N 4.812 124.974 120.200 -0.064 0.000 2.259 109 E HA 0.547 4.896 4.350 -0.002 0.000 0.281 109 E C -1.267 175.274 176.600 -0.099 0.000 1.037 109 E CA -0.229 56.135 56.400 -0.060 0.000 0.854 109 E CB 1.029 30.725 29.700 -0.007 0.000 1.051 109 E HN 0.594 nan 8.360 nan 0.000 0.409 110 I N 4.196 124.692 120.570 -0.123 0.000 2.534 110 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 110 I C -0.536 175.496 176.117 -0.141 0.000 1.077 110 I CA -0.848 60.364 61.300 -0.148 0.000 1.051 110 I CB 1.800 39.684 38.000 -0.194 0.000 1.234 110 I HN 0.476 nan 8.210 nan 0.000 0.425 111 N N 2.673 121.288 118.700 -0.142 0.000 2.701 111 N HA 0.396 5.135 4.740 -0.002 0.000 0.290 111 N C 0.327 175.713 175.510 -0.207 0.000 1.338 111 N CA -0.827 52.140 53.050 -0.139 0.000 0.799 111 N CB 0.833 39.270 38.487 -0.084 0.000 1.491 111 N HN 0.366 nan 8.380 nan 0.000 0.540 112 E N -0.528 119.566 120.200 -0.177 0.000 2.110 112 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 112 E C 0.875 177.354 176.600 -0.202 0.000 0.988 112 E CA 1.299 57.564 56.400 -0.225 0.000 0.804 112 E CB -0.183 29.477 29.700 -0.065 0.000 0.745 112 E HN 0.488 nan 8.360 nan 0.000 0.458 113 N N 0.462 119.097 118.700 -0.110 0.000 2.106 113 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 113 N C 1.614 177.076 175.510 -0.079 0.000 1.029 113 N CA 0.812 53.824 53.050 -0.064 0.000 0.848 113 N CB -0.250 38.221 38.487 -0.027 0.000 1.007 113 N HN 0.218 nan 8.380 nan 0.000 0.423 114 E N 0.954 121.095 120.200 -0.098 0.000 2.086 114 E HA -0.186 4.163 4.350 -0.002 0.000 0.200 114 E C 2.102 178.619 176.600 -0.139 0.000 1.012 114 E CA 0.924 57.267 56.400 -0.094 0.000 0.812 114 E CB -0.189 29.448 29.700 -0.106 0.000 0.743 114 E HN 0.341 nan 8.360 nan 0.000 0.453 115 L N 0.562 121.600 121.223 -0.309 0.000 2.093 115 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 115 L C 2.524 179.197 176.870 -0.328 0.000 1.085 115 L CA 0.989 55.520 54.840 -0.514 0.000 0.755 115 L CB -0.294 40.936 42.059 -1.382 0.000 0.904 115 L HN -0.021 nan 8.230 nan 0.000 0.435 116 K N 0.091 120.366 120.400 -0.208 0.000 2.147 116 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 116 K C 2.243 178.920 176.600 0.128 0.000 1.049 116 K CA 1.137 57.486 56.287 0.103 0.000 0.936 116 K CB -0.143 32.421 32.500 0.107 0.000 0.722 116 K HN 0.254 nan 8.250 nan 0.000 0.446 117 R N 0.790 121.333 120.500 0.073 0.000 2.073 117 R HA 0.041 4.380 4.340 -0.002 0.000 0.229 117 R C 2.445 178.874 176.300 0.215 0.000 1.120 117 R CA 0.719 56.890 56.100 0.117 0.000 0.967 117 R CB -0.254 30.109 30.300 0.106 0.000 0.862 117 R HN 0.072 nan 8.270 nan 0.000 0.436 118 L N 0.263 121.587 121.223 0.168 0.000 2.042 118 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 118 L C 1.938 178.978 176.870 0.282 0.000 1.076 118 L CA 1.441 56.377 54.840 0.159 0.000 0.749 118 L CB -0.457 41.554 42.059 -0.079 0.000 0.893 118 L HN 0.207 nan 8.230 nan 0.000 0.432 119 D N 0.147 120.755 120.400 0.348 0.000 2.228 119 D HA -0.220 4.419 4.640 -0.002 0.000 0.203 119 D C 1.983 178.437 176.300 0.257 0.000 0.988 119 D CA 1.143 55.423 54.000 0.467 0.000 0.864 119 D CB 0.125 41.296 40.800 0.618 0.000 0.928 119 D HN 0.354 nan 8.370 nan 0.000 0.469 120 E N -1.491 118.779 120.200 0.116 0.000 2.204 120 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 120 E C 1.211 177.683 176.600 -0.213 0.000 0.989 120 E CA 0.697 57.020 56.400 -0.127 0.000 0.824 120 E CB -0.033 29.453 29.700 -0.356 0.000 0.756 120 E HN 0.538 nan 8.360 nan 0.000 0.477 121 Y N 0.031 120.442 120.300 0.186 0.000 2.497 121 Y HA 0.286 4.835 4.550 -0.002 0.000 0.265 121 Y C 0.948 177.010 175.900 0.270 0.000 1.111 121 Y CA -0.201 58.031 58.100 0.221 0.000 1.288 121 Y CB 0.281 38.865 38.460 0.206 0.000 1.082 121 Y HN -0.115 nan 8.280 nan 0.000 0.536 122 A N 1.273 124.281 122.820 0.314 0.000 2.440 122 A HA 0.053 4.372 4.320 -0.002 0.000 0.251 122 A C 0.321 177.909 177.584 0.007 0.000 1.089 122 A CA -0.407 51.541 52.037 -0.147 0.000 0.779 122 A CB -0.057 18.839 19.000 -0.172 0.000 1.022 122 A HN 0.334 nan 8.150 nan 0.000 0.492 123 N N 1.449 120.137 118.700 -0.020 0.000 2.452 123 N HA 0.019 4.758 4.740 -0.002 0.000 0.266 123 N C 0.509 176.088 175.510 0.115 0.000 1.175 123 N CA -0.185 52.909 53.050 0.073 0.000 0.945 123 N CB 0.711 39.254 38.487 0.094 0.000 1.063 123 N HN 0.487 nan 8.380 nan 0.000 0.472 124 K N 2.698 123.161 120.400 0.106 0.000 2.186 124 K HA -0.020 4.299 4.320 -0.002 0.000 0.202 124 K C 0.810 177.480 176.600 0.117 0.000 1.052 124 K CA 0.732 57.085 56.287 0.109 0.000 0.965 124 K CB 0.038 32.585 32.500 0.079 0.000 0.746 124 K HN 0.531 nan 8.250 nan 0.000 0.457 125 D N 1.306 121.776 120.400 0.116 0.000 2.117 125 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 125 D C 1.791 178.205 176.300 0.190 0.000 0.987 125 D CA 1.481 55.558 54.000 0.128 0.000 0.829 125 D CB -0.061 40.808 40.800 0.115 0.000 0.961 125 D HN 0.146 nan 8.370 nan 0.000 0.460 126 A N 0.447 123.410 122.820 0.239 0.000 1.898 126 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 126 A C 2.393 180.211 177.584 0.390 0.000 1.181 126 A CA 0.832 53.082 52.037 0.355 0.000 0.620 126 A CB -0.740 18.472 19.000 0.354 0.000 0.819 126 A HN 0.200 nan 8.150 nan 0.000 0.442 127 L N -0.528 120.903 121.223 0.347 0.000 2.017 127 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 127 L C 2.570 179.614 176.870 0.290 0.000 1.073 127 L CA 1.834 56.912 54.840 0.397 0.000 0.745 127 L CB -0.502 41.707 42.059 0.250 0.000 0.894 127 L HN 0.613 nan 8.230 nan 0.000 0.432 128 N N -1.005 117.782 118.700 0.145 0.000 2.188 128 N HA -0.268 4.471 4.740 -0.002 0.000 0.184 128 N C 2.084 177.568 175.510 -0.043 0.000 1.018 128 N CA 1.234 54.310 53.050 0.044 0.000 0.858 128 N CB -0.121 38.382 38.487 0.026 0.000 0.989 128 N HN 0.287 nan 8.380 nan 0.000 0.426 129 H N -1.184 117.783 119.070 -0.172 0.000 2.357 129 H HA -0.118 4.437 4.556 -0.001 0.000 0.301 129 H C 1.180 176.088 175.328 -0.701 0.000 1.082 129 H CA 1.569 57.317 56.048 -0.500 0.000 1.342 129 H CB -0.111 29.224 29.762 -0.712 0.000 1.389 129 H HN 0.338 nan 8.280 nan 0.000 0.511 130 Y N 1.092 121.153 120.300 -0.399 0.000 2.181 130 Y HA -0.172 4.376 4.550 -0.002 0.000 0.288 130 Y C 3.046 178.383 175.900 -0.939 0.000 1.146 130 Y CA 1.612 59.244 58.100 -0.780 0.000 1.164 130 Y CB -0.440 37.678 38.460 -0.572 0.000 0.982 130 Y HN 0.144 nan 8.280 nan 0.000 0.515 131 R N 0.656 121.106 120.500 -0.083 0.000 2.083 131 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 131 R C 1.971 178.180 176.300 -0.151 0.000 1.137 131 R CA 2.120 58.270 56.100 0.083 0.000 0.951 131 R CB -0.250 30.129 30.300 0.131 0.000 0.851 131 R HN 0.398 nan 8.270 nan 0.000 0.434 132 E N 0.094 120.111 120.200 -0.304 0.000 2.110 132 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 132 E C 2.033 178.386 176.600 -0.412 0.000 0.988 132 E CA 1.561 57.762 56.400 -0.333 0.000 0.804 132 E CB -0.108 29.336 29.700 -0.427 0.000 0.745 132 E HN 0.446 nan 8.360 nan 0.000 0.458 133 I N 0.434 120.529 120.570 -0.791 0.000 2.113 133 I HA -0.253 3.916 4.170 -0.002 0.000 0.238 133 I C 2.006 178.083 176.117 -0.067 0.000 1.070 133 I CA 0.964 61.814 61.300 -0.751 0.000 1.332 133 I CB -0.285 37.169 38.000 -0.911 0.000 1.044 133 I HN 0.055 nan 8.210 nan 0.000 0.402 134 F N 1.245 121.057 119.950 -0.230 0.000 2.216 134 F HA -0.168 4.358 4.527 -0.002 0.000 0.300 134 F C 2.490 178.154 175.800 -0.227 0.000 1.085 134 F CA 1.063 58.855 58.000 -0.347 0.000 1.326 134 F CB -1.262 37.562 39.000 -0.293 0.000 1.027 134 F HN -0.008 nan 8.300 nan 0.000 0.497 135 K N 0.384 120.826 120.400 0.071 0.000 2.002 135 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 135 K C 2.122 178.734 176.600 0.020 0.000 1.048 135 K CA 1.640 57.949 56.287 0.037 0.000 0.930 135 K CB -0.362 32.151 32.500 0.022 0.000 0.714 135 K HN 0.139 nan 8.250 nan 0.000 0.438 136 D N 0.388 120.823 120.400 0.059 0.000 2.178 136 D HA -0.180 4.459 4.640 -0.002 0.000 0.201 136 D C 1.975 178.277 176.300 0.003 0.000 0.980 136 D CA 0.865 54.934 54.000 0.114 0.000 0.842 136 D CB 0.173 41.160 40.800 0.312 0.000 0.948 136 D HN 0.180 nan 8.370 nan 0.000 0.472 137 L N 1.044 122.179 121.223 -0.147 0.000 2.027 137 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 137 L C 2.246 178.981 176.870 -0.225 0.000 1.074 137 L CA 1.380 55.944 54.840 -0.459 0.000 0.745 137 L CB -0.298 41.454 42.059 -0.512 0.000 0.898 137 L HN -0.221 nan 8.230 nan 0.000 0.433 138 K N -0.005 120.305 120.400 -0.149 0.000 2.283 138 K HA -0.074 4.244 4.320 -0.002 0.000 0.202 138 K C 2.355 178.940 176.600 -0.025 0.000 1.048 138 K CA 1.285 57.529 56.287 -0.072 0.000 0.948 138 K CB -0.599 31.877 32.500 -0.040 0.000 0.742 138 K HN 0.623 nan 8.250 nan 0.000 0.458 139 S N 1.528 117.217 115.700 -0.018 0.000 2.428 139 S HA -0.096 4.373 4.470 -0.002 0.000 0.230 139 S C 1.347 175.957 174.600 0.017 0.000 1.014 139 S CA 0.250 58.454 58.200 0.007 0.000 0.957 139 S CB -0.073 63.138 63.200 0.018 0.000 0.784 139 S HN 0.238 nan 8.310 nan 0.000 0.499 140 R N 1.165 121.672 120.500 0.012 0.000 2.752 140 R HA 0.345 4.684 4.340 -0.002 0.000 0.279 140 R C 1.166 177.495 176.300 0.048 0.000 1.212 140 R CA 0.341 56.465 56.100 0.040 0.000 1.169 140 R CB -1.418 28.922 30.300 0.066 0.000 1.286 140 R HN 0.522 nan 8.270 nan 0.000 0.564 141 G N 1.347 110.170 108.800 0.038 0.000 2.249 141 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.273 141 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.273 141 G C -0.149 174.796 174.900 0.074 0.000 1.036 141 G CA 0.086 45.219 45.100 0.054 0.000 0.824 141 G HN 0.372 nan 8.290 nan 0.000 0.504 142 L N -0.222 121.035 121.223 0.057 0.000 2.264 142 L HA 0.468 4.807 4.340 -0.002 0.000 0.289 142 L C 0.746 177.669 176.870 0.089 0.000 1.044 142 L CA -1.421 53.465 54.840 0.077 0.000 0.807 142 L CB 0.906 42.993 42.059 0.047 0.000 1.192 142 L HN 0.196 nan 8.230 nan 0.000 0.425 143 Y N 3.766 124.046 120.300 -0.033 0.000 2.610 143 Y HA 0.064 4.613 4.550 -0.002 0.000 0.332 143 Y C -0.495 175.377 175.900 -0.047 0.000 1.201 143 Y CA 0.229 58.296 58.100 -0.055 0.000 1.465 143 Y CB 0.411 38.816 38.460 -0.092 0.000 1.283 143 Y HN 0.359 nan 8.280 nan 0.000 0.563 144 F N 7.832 127.483 119.950 -0.499 0.000 2.427 144 F HA 0.476 5.002 4.527 -0.001 0.000 0.348 144 F C -1.158 174.289 175.800 -0.589 0.000 1.125 144 F CA -2.021 55.686 58.000 -0.489 0.000 0.989 144 F CB 0.270 38.999 39.000 -0.452 0.000 1.165 144 F HN 0.316 nan 8.300 nan 0.000 0.442 145 I N 7.394 127.616 120.570 -0.581 0.000 2.304 145 I HA 0.201 4.370 4.170 -0.002 0.000 0.291 145 I C -0.912 174.655 176.117 -0.917 0.000 1.018 145 I CA -0.920 59.970 61.300 -0.684 0.000 1.260 145 I CB 1.332 39.085 38.000 -0.413 0.000 1.390 145 I HN 0.373 nan 8.210 nan 0.000 0.475 146 L N 7.736 128.286 121.223 -1.121 0.000 2.257 146 L HA 0.424 4.763 4.340 -0.002 0.000 0.290 146 L C -0.301 176.411 176.870 -0.262 0.000 1.044 146 L CA 0.005 54.287 54.840 -0.930 0.000 0.810 146 L CB 0.862 42.288 42.059 -1.056 0.000 1.193 146 L HN 0.494 nan 8.230 nan 0.000 0.425 147 N N 4.335 122.987 118.700 -0.079 0.000 2.473 147 N HA 0.297 5.036 4.740 -0.002 0.000 0.291 147 N C 0.572 176.211 175.510 0.215 0.000 1.083 147 N CA -0.429 52.696 53.050 0.125 0.000 0.951 147 N CB 1.052 39.640 38.487 0.169 0.000 1.164 147 N HN 0.559 nan 8.380 nan 0.000 0.480 148 M N 1.397 121.195 119.600 0.329 0.000 2.394 148 M HA 0.087 4.566 4.480 -0.002 0.000 0.266 148 M C -0.435 176.328 176.300 0.772 0.000 1.098 148 M CA 0.782 56.349 55.300 0.446 0.000 1.149 148 M CB -0.717 32.085 32.600 0.337 0.000 1.369 148 M HN 0.596 nan 8.290 nan 0.000 0.450 149 Y N -0.280 120.349 120.300 0.548 0.000 2.361 149 Y HA 0.343 4.892 4.550 -0.002 0.000 0.328 149 Y C -0.903 175.245 175.900 0.413 0.000 1.044 149 Y CA -1.284 57.146 58.100 0.550 0.000 1.085 149 Y CB 0.807 39.563 38.460 0.493 0.000 1.194 149 Y HN 0.238 nan 8.280 nan 0.000 0.438 150 H N 6.711 125.633 119.070 -0.247 0.000 2.716 150 H HA 0.256 4.811 4.556 -0.002 0.000 0.230 150 H C -0.763 174.308 175.328 -0.429 0.000 1.401 150 H CA -0.198 55.602 56.048 -0.413 0.000 1.168 150 H CB 0.065 29.728 29.762 -0.165 0.000 1.935 150 H HN 0.796 nan 8.280 nan 0.000 0.538 151 W N -2.896 117.919 121.300 -0.808 0.000 0.269 151 W HA -0.197 4.462 4.660 -0.001 0.000 0.214 151 W C -2.290 174.340 176.519 0.185 0.000 0.913 151 W CA 0.341 57.465 57.345 -0.369 0.000 0.324 151 W CB -2.650 26.550 29.460 -0.434 0.000 1.906 151 W HN 0.359 nan 8.180 nan 0.000 1.065 152 P HA 0.284 nan 4.420 nan 0.000 0.271 152 P C 0.198 177.765 177.300 0.445 0.000 1.220 152 P CA 0.636 64.003 63.100 0.445 0.000 0.768 152 P CB 0.269 32.079 31.700 0.183 0.000 0.848 153 L N 6.124 127.494 121.223 0.244 0.000 2.344 153 L HA 0.483 4.822 4.340 -0.002 0.000 0.272 153 L C -2.098 174.586 176.870 -0.310 0.000 1.035 153 L CA -2.738 52.023 54.840 -0.130 0.000 0.807 153 L CB 1.061 42.921 42.059 -0.332 0.000 1.237 153 L HN 0.155 nan 8.230 nan 0.000 0.442 154 P HA 0.004 nan 4.420 nan 0.000 0.265 154 P C 0.699 177.707 177.300 -0.487 0.000 1.187 154 P CA 0.112 62.857 63.100 -0.592 0.000 0.766 154 P CB 0.548 31.600 31.700 -1.080 0.000 0.820 155 L N 2.760 123.867 121.223 -0.194 0.000 2.127 155 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 155 L C 2.167 178.982 176.870 -0.092 0.000 1.089 155 L CA 1.243 56.015 54.840 -0.113 0.000 0.757 155 L CB -0.730 41.321 42.059 -0.014 0.000 0.899 155 L HN 0.638 nan 8.230 nan 0.000 0.434 156 W N -0.717 120.506 121.300 -0.129 0.000 2.468 156 W HA -0.115 4.544 4.660 -0.002 0.000 0.262 156 W C 1.337 177.767 176.519 -0.148 0.000 1.241 156 W CA 0.426 57.700 57.345 -0.119 0.000 1.232 156 W CB -0.662 28.735 29.460 -0.106 0.000 1.124 156 W HN 0.195 nan 8.180 nan 0.000 0.597 157 L N -0.544 120.275 121.223 -0.673 0.000 2.513 157 L HA 0.241 4.580 4.340 -0.002 0.000 0.222 157 L C 0.309 176.979 176.870 -0.333 0.000 1.096 157 L CA 0.565 55.004 54.840 -0.668 0.000 0.857 157 L CB -0.212 41.131 42.059 -1.194 0.000 1.026 157 L HN 0.000 nan 8.230 nan 0.000 0.469 158 H N -0.263 118.590 119.070 -0.361 0.000 3.179 158 H HA 0.093 4.648 4.556 -0.002 0.000 0.331 158 H C -1.624 173.607 175.328 -0.162 0.000 1.013 158 H CA -0.635 55.262 56.048 -0.251 0.000 1.430 158 H CB 1.753 31.340 29.762 -0.291 0.000 1.895 158 H HN -0.155 nan 8.280 nan 0.000 0.468 159 D N 7.472 127.769 120.400 -0.172 0.000 2.454 159 D HA 0.141 4.780 4.640 -0.002 0.000 0.225 159 D C -1.758 174.297 176.300 -0.408 0.000 1.081 159 D CA -2.422 51.435 54.000 -0.239 0.000 0.864 159 D CB 1.888 42.626 40.800 -0.103 0.000 1.040 159 D HN 0.352 nan 8.370 nan 0.000 0.517 160 P HA -0.077 nan 4.420 nan 0.000 0.222 160 P C 1.628 178.878 177.300 -0.084 0.000 1.153 160 P CA 0.191 62.955 63.100 -0.561 0.000 0.798 160 P CB 0.714 32.097 31.700 -0.528 0.000 0.796 161 I N 0.409 120.970 120.570 -0.015 0.000 2.252 161 I HA -0.113 4.056 4.170 -0.002 0.000 0.245 161 I C 2.802 178.898 176.117 -0.034 0.000 1.102 161 I CA 1.099 62.414 61.300 0.025 0.000 1.385 161 I CB -1.469 36.524 38.000 -0.012 0.000 1.064 161 I HN -0.007 nan 8.210 nan 0.000 0.414 162 R N 0.803 121.253 120.500 -0.083 0.000 2.073 162 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 162 R C 2.345 178.517 176.300 -0.214 0.000 1.134 162 R CA 1.374 57.401 56.100 -0.120 0.000 0.952 162 R CB -0.056 30.178 30.300 -0.111 0.000 0.850 162 R HN 0.147 nan 8.270 nan 0.000 0.433 163 V N 1.451 121.226 119.914 -0.231 0.000 2.407 163 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 163 V C 2.624 178.565 176.094 -0.255 0.000 1.055 163 V CA 1.769 63.833 62.300 -0.394 0.000 1.049 163 V CB -0.721 31.014 31.823 -0.146 0.000 0.662 163 V HN 0.388 nan 8.190 nan 0.000 0.455 164 R N 0.641 121.136 120.500 -0.009 0.000 2.103 164 R HA -0.173 4.166 4.340 -0.002 0.000 0.242 164 R C 2.323 178.697 176.300 0.124 0.000 1.142 164 R CA 1.766 57.957 56.100 0.153 0.000 0.960 164 R CB -0.263 30.168 30.300 0.218 0.000 0.858 164 R HN 0.436 nan 8.270 nan 0.000 0.439 165 R N -1.101 119.401 120.500 0.003 0.000 2.339 165 R HA -0.006 4.333 4.340 -0.002 0.000 0.199 165 R C 1.038 177.332 176.300 -0.010 0.000 1.018 165 R CA 0.627 56.724 56.100 -0.004 0.000 1.036 165 R CB 0.085 30.363 30.300 -0.038 0.000 0.899 165 R HN 0.563 nan 8.270 nan 0.000 0.473 166 G N 1.450 110.182 108.800 -0.113 0.000 2.132 166 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.234 166 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.234 166 G C -0.623 174.080 174.900 -0.328 0.000 0.989 166 G CA 0.099 45.125 45.100 -0.124 0.000 0.676 166 G HN 0.371 nan 8.290 nan 0.000 0.522 167 D N -0.326 119.771 120.400 -0.506 0.000 2.427 167 D HA 0.565 5.204 4.640 -0.002 0.000 0.226 167 D C 0.540 176.548 176.300 -0.486 0.000 1.076 167 D CA -0.972 52.839 54.000 -0.314 0.000 0.849 167 D CB 0.054 40.755 40.800 -0.165 0.000 1.052 167 D HN 0.026 nan 8.370 nan 0.000 0.515 168 F N 1.343 121.253 119.950 -0.066 0.000 2.645 168 F HA 0.077 4.603 4.527 -0.002 0.000 0.300 168 F C 2.305 178.085 175.800 -0.033 0.000 1.115 168 F CA -0.031 57.930 58.000 -0.066 0.000 1.355 168 F CB 0.331 39.275 39.000 -0.095 0.000 1.026 168 F HN 0.343 nan 8.300 nan 0.000 0.536 169 T N -2.985 111.608 114.554 0.065 0.000 3.113 169 T HA 0.318 4.667 4.350 -0.002 0.000 0.256 169 T C 1.107 175.826 174.700 0.031 0.000 1.131 169 T CA 0.421 62.551 62.100 0.049 0.000 1.074 169 T CB -0.178 68.707 68.868 0.029 0.000 0.944 169 T HN 0.171 nan 8.240 nan 0.000 0.516 170 G N 1.374 110.184 108.800 0.016 0.000 2.938 170 G HA2 0.628 4.587 3.960 -0.002 0.000 0.258 170 G HA3 0.628 4.587 3.960 -0.002 0.000 0.258 170 G C -2.986 171.930 174.900 0.027 0.000 1.356 170 G CA -2.089 43.018 45.100 0.012 0.000 1.052 170 G HN 0.067 nan 8.290 nan 0.000 0.550 171 P HA 0.140 nan 4.420 nan 0.000 0.265 171 P C 0.362 177.702 177.300 0.068 0.000 1.222 171 P CA 0.177 63.287 63.100 0.017 0.000 0.767 171 P CB 1.094 32.791 31.700 -0.005 0.000 0.801 172 S N 2.042 117.764 115.700 0.036 0.000 2.602 172 S HA 0.423 4.892 4.470 -0.002 0.000 0.240 172 S C 1.196 175.677 174.600 -0.199 0.000 0.992 172 S CA 0.073 58.310 58.200 0.063 0.000 0.971 172 S CB -0.716 62.549 63.200 0.108 0.000 0.855 172 S HN 0.645 nan 8.310 nan 0.000 0.481 173 G N 1.989 110.555 108.800 -0.390 0.000 2.611 173 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.301 173 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.301 173 G C 0.353 174.922 174.900 -0.551 0.000 1.233 173 G CA 0.403 45.057 45.100 -0.743 0.000 0.993 173 G HN 0.591 nan 8.290 nan 0.000 0.553 174 W N 1.029 122.191 121.300 -0.230 0.000 2.848 174 W HA 0.335 4.994 4.660 -0.002 0.000 0.241 174 W C 2.392 178.861 176.519 -0.084 0.000 1.289 174 W CA 0.295 57.572 57.345 -0.112 0.000 1.396 174 W CB -0.198 29.223 29.460 -0.065 0.000 1.138 174 W HN 0.282 nan 8.180 nan 0.000 0.677 175 L N -0.370 120.885 121.223 0.054 0.000 2.492 175 L HA 0.056 4.395 4.340 -0.002 0.000 0.223 175 L C 1.295 178.195 176.870 0.050 0.000 1.132 175 L CA 0.372 55.231 54.840 0.031 0.000 0.850 175 L CB -0.368 41.706 42.059 0.026 0.000 0.966 175 L HN -0.253 nan 8.230 nan 0.000 0.454 176 S N -0.698 115.025 115.700 0.038 0.000 2.449 176 S HA 0.184 4.653 4.470 -0.002 0.000 0.310 176 S C 1.250 175.929 174.600 0.132 0.000 1.096 176 S CA -0.431 57.809 58.200 0.067 0.000 1.095 176 S CB 1.314 64.529 63.200 0.025 0.000 1.007 176 S HN 0.330 nan 8.310 nan 0.000 0.474 177 T N 2.909 117.591 114.554 0.214 0.000 3.025 177 T HA -0.123 4.226 4.350 -0.002 0.000 0.270 177 T C 1.706 176.643 174.700 0.394 0.000 1.126 177 T CA 1.003 63.302 62.100 0.331 0.000 1.105 177 T CB -0.291 68.799 68.868 0.370 0.000 0.884 177 T HN 0.609 nan 8.240 nan 0.000 0.522 178 R N 1.654 122.346 120.500 0.320 0.000 2.073 178 R HA -0.047 4.292 4.340 -0.002 0.000 0.234 178 R C 2.359 178.667 176.300 0.013 0.000 1.134 178 R CA 2.110 58.248 56.100 0.064 0.000 0.952 178 R CB -1.267 29.097 30.300 0.106 0.000 0.850 178 R HN 0.418 nan 8.270 nan 0.000 0.433 179 T N 0.061 114.595 114.554 -0.033 0.000 2.788 179 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 179 T C 1.806 176.560 174.700 0.090 0.000 1.044 179 T CA 1.459 63.468 62.100 -0.151 0.000 1.139 179 T CB -0.280 68.262 68.868 -0.543 0.000 0.867 179 T HN 0.035 nan 8.240 nan 0.000 0.454 180 V N 0.359 120.395 119.914 0.204 0.000 2.255 180 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 180 V C 1.990 178.231 176.094 0.244 0.000 1.051 180 V CA 1.694 64.193 62.300 0.332 0.000 1.018 180 V CB -0.793 31.215 31.823 0.307 0.000 0.641 180 V HN 0.457 nan 8.190 nan 0.000 0.445 181 Y N 1.066 121.367 120.300 0.001 0.000 2.081 181 Y HA -0.256 4.293 4.550 -0.002 0.000 0.280 181 Y C 2.761 178.627 175.900 -0.057 0.000 1.163 181 Y CA 2.196 60.210 58.100 -0.144 0.000 1.135 181 Y CB -0.048 38.062 38.460 -0.585 0.000 0.970 181 Y HN 0.244 nan 8.280 nan 0.000 0.498 182 E N -0.589 119.728 120.200 0.195 0.000 2.106 182 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 182 E C 2.078 178.810 176.600 0.221 0.000 0.984 182 E CA 1.078 57.639 56.400 0.269 0.000 0.806 182 E CB -0.809 29.138 29.700 0.412 0.000 0.750 182 E HN 0.517 nan 8.360 nan 0.000 0.458 183 F N 1.940 121.932 119.950 0.070 0.000 2.095 183 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 183 F C 2.284 177.998 175.800 -0.143 0.000 1.104 183 F CA 1.339 59.205 58.000 -0.222 0.000 1.232 183 F CB -0.568 38.467 39.000 0.059 0.000 0.987 183 F HN -0.019 nan 8.300 nan 0.000 0.475 184 A N 0.724 123.421 122.820 -0.205 0.000 1.873 184 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 184 A C 2.352 179.730 177.584 -0.342 0.000 1.193 184 A CA 2.204 54.044 52.037 -0.329 0.000 0.629 184 A CB -0.858 17.983 19.000 -0.264 0.000 0.826 184 A HN 0.480 nan 8.150 nan 0.000 0.447 185 R N -1.923 118.407 120.500 -0.283 0.000 2.081 185 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 185 R C 2.033 178.269 176.300 -0.106 0.000 1.131 185 R CA 1.597 57.573 56.100 -0.206 0.000 0.960 185 R CB -0.583 29.615 30.300 -0.171 0.000 0.856 185 R HN 0.605 nan 8.270 nan 0.000 0.436 186 F N 1.612 121.385 119.950 -0.295 0.000 2.134 186 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 186 F C 2.057 177.756 175.800 -0.167 0.000 1.097 186 F CA 1.532 59.389 58.000 -0.238 0.000 1.264 186 F CB -0.289 38.267 39.000 -0.740 0.000 1.001 186 F HN -0.149 nan 8.300 nan 0.000 0.479 187 S N 0.801 116.121 115.700 -0.633 0.000 2.345 187 S HA -0.129 4.340 4.470 -0.002 0.000 0.220 187 S C 2.386 176.726 174.600 -0.434 0.000 1.031 187 S CA 1.121 58.920 58.200 -0.669 0.000 0.996 187 S CB -1.095 61.661 63.200 -0.741 0.000 0.882 187 S HN 0.547 nan 8.310 nan 0.000 0.445 188 A N 0.847 123.468 122.820 -0.332 0.000 1.892 188 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 188 A C 1.980 179.516 177.584 -0.079 0.000 1.188 188 A CA 1.950 53.851 52.037 -0.226 0.000 0.631 188 A CB -1.130 17.744 19.000 -0.210 0.000 0.822 188 A HN 0.586 nan 8.150 nan 0.000 0.447 189 Y N 0.517 120.751 120.300 -0.110 0.000 2.128 189 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 189 Y C 2.086 178.088 175.900 0.169 0.000 1.154 189 Y CA 1.822 59.989 58.100 0.111 0.000 1.149 189 Y CB -0.121 38.465 38.460 0.211 0.000 0.976 189 Y HN 0.253 nan 8.280 nan 0.000 0.505 190 I N 0.303 120.828 120.570 -0.076 0.000 2.202 190 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 190 I C 2.704 178.864 176.117 0.072 0.000 1.091 190 I CA 1.453 62.739 61.300 -0.023 0.000 1.368 190 I CB -1.980 35.893 38.000 -0.212 0.000 1.058 190 I HN 0.366 nan 8.210 nan 0.000 0.410 191 A N 0.175 122.947 122.820 -0.080 0.000 1.892 191 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 191 A C 2.235 179.837 177.584 0.031 0.000 1.188 191 A CA 1.991 53.971 52.037 -0.095 0.000 0.631 191 A CB -1.435 17.308 19.000 -0.428 0.000 0.822 191 A HN 0.592 nan 8.150 nan 0.000 0.447 192 W N 0.881 122.060 121.300 -0.202 0.000 2.338 192 W HA -0.166 4.494 4.660 -0.001 0.000 0.304 192 W C 1.879 178.253 176.519 -0.241 0.000 1.212 192 W CA 2.185 59.409 57.345 -0.201 0.000 1.264 192 W CB 0.100 29.437 29.460 -0.206 0.000 1.142 192 W HN 0.159 nan 8.180 nan 0.000 0.512 193 K N -1.144 119.028 120.400 -0.379 0.000 2.262 193 K HA 0.007 4.326 4.320 -0.002 0.000 0.200 193 K C 1.462 177.684 176.600 -0.629 0.000 1.049 193 K CA 0.957 56.827 56.287 -0.696 0.000 0.979 193 K CB -0.692 31.309 32.500 -0.832 0.000 0.773 193 K HN 0.212 nan 8.250 nan 0.000 0.474 194 F N 0.508 120.419 119.950 -0.065 0.000 2.706 194 F HA 0.101 4.627 4.527 -0.002 0.000 0.308 194 F C 1.561 177.399 175.800 0.063 0.000 1.095 194 F CA -0.407 57.626 58.000 0.054 0.000 1.244 194 F CB 0.158 39.267 39.000 0.181 0.000 1.063 194 F HN -0.057 nan 8.300 nan 0.000 0.582 195 D N 1.005 121.511 120.400 0.176 0.000 2.228 195 D HA -0.224 4.415 4.640 -0.002 0.000 0.203 195 D C 1.989 178.337 176.300 0.080 0.000 0.988 195 D CA 1.792 55.895 54.000 0.173 0.000 0.864 195 D CB -0.056 40.823 40.800 0.131 0.000 0.928 195 D HN 0.372 nan 8.370 nan 0.000 0.469 196 D N -0.135 120.294 120.400 0.047 0.000 2.218 196 D HA -0.177 4.462 4.640 -0.002 0.000 0.204 196 D C 1.896 178.230 176.300 0.056 0.000 0.976 196 D CA 0.686 54.702 54.000 0.028 0.000 0.853 196 D CB -0.381 40.415 40.800 -0.006 0.000 0.939 196 D HN 0.368 nan 8.370 nan 0.000 0.481 197 L N 0.393 121.692 121.223 0.127 0.000 2.616 197 L HA 0.190 4.529 4.340 -0.002 0.000 0.229 197 L C 0.370 177.316 176.870 0.127 0.000 1.110 197 L CA -0.153 54.787 54.840 0.165 0.000 0.884 197 L CB 0.935 43.192 42.059 0.329 0.000 1.115 197 L HN -0.162 nan 8.230 nan 0.000 0.481 198 V N -0.195 119.701 119.914 -0.030 0.000 2.547 198 V HA 0.188 4.307 4.120 -0.002 0.000 0.299 198 V C 0.273 176.118 176.094 -0.415 0.000 1.040 198 V CA -0.470 61.623 62.300 -0.344 0.000 0.913 198 V CB 2.153 33.551 31.823 -0.708 0.000 0.992 198 V HN 0.094 nan 8.190 nan 0.000 0.449 199 D N 1.676 121.716 120.400 -0.600 0.000 2.369 199 D HA 0.167 4.806 4.640 -0.002 0.000 0.231 199 D C 0.311 176.283 176.300 -0.546 0.000 0.967 199 D CA 0.646 54.262 54.000 -0.639 0.000 0.905 199 D CB 1.028 41.076 40.800 -1.253 0.000 1.044 199 D HN 0.666 nan 8.370 nan 0.000 0.487 200 E N -0.713 119.098 120.200 -0.647 0.000 2.416 200 E HA 0.433 4.782 4.350 -0.002 0.000 0.273 200 E C -1.391 174.960 176.600 -0.415 0.000 0.935 200 E CA -0.685 55.511 56.400 -0.340 0.000 0.784 200 E CB 2.235 31.823 29.700 -0.186 0.000 1.301 200 E HN -0.063 nan 8.360 nan 0.000 0.454 201 Y N 0.099 120.500 120.300 0.168 0.000 2.429 201 Y HA 0.409 4.958 4.550 -0.002 0.000 0.342 201 Y C 0.118 176.183 175.900 0.275 0.000 1.004 201 Y CA -0.640 57.521 58.100 0.103 0.000 1.075 201 Y CB 2.367 40.828 38.460 0.002 0.000 1.214 201 Y HN 0.313 nan 8.280 nan 0.000 0.455 202 S N 0.289 116.175 115.700 0.311 0.000 2.501 202 S HA 0.302 4.771 4.470 -0.002 0.000 0.301 202 S C 0.879 175.599 174.600 0.200 0.000 1.096 202 S CA -0.081 58.202 58.200 0.140 0.000 1.063 202 S CB 0.898 64.169 63.200 0.117 0.000 1.042 202 S HN 0.855 nan 8.310 nan 0.000 0.494 203 T N 3.064 117.751 114.554 0.222 0.000 2.698 203 T HA 0.204 4.553 4.350 -0.002 0.000 0.260 203 T C 0.755 175.771 174.700 0.526 0.000 1.044 203 T CA 0.768 63.096 62.100 0.380 0.000 1.149 203 T CB -0.278 68.902 68.868 0.521 0.000 0.864 203 T HN 0.597 nan 8.240 nan 0.000 0.419 204 M N 1.028 120.849 119.600 0.368 0.000 2.572 204 M HA 0.464 4.942 4.480 -0.002 0.000 0.299 204 M C -1.398 174.991 176.300 0.149 0.000 1.205 204 M CA -0.841 54.666 55.300 0.344 0.000 0.876 204 M CB 2.370 35.135 32.600 0.275 0.000 1.728 204 M HN 0.080 nan 8.290 nan 0.000 0.458 205 N N 1.128 119.860 118.700 0.054 0.000 2.444 205 N HA 0.203 4.942 4.740 -0.002 0.000 0.262 205 N C -1.148 174.363 175.510 0.001 0.000 0.974 205 N CA -0.013 52.953 53.050 -0.140 0.000 0.933 205 N CB 0.727 38.830 38.487 -0.640 0.000 1.137 205 N HN 0.660 nan 8.380 nan 0.000 0.498 206 E N 2.011 122.200 120.200 -0.018 0.000 2.222 206 E HA -0.173 4.176 4.350 -0.002 0.000 0.189 206 E C -1.736 174.787 176.600 -0.129 0.000 1.415 206 E CA 0.083 56.434 56.400 -0.081 0.000 0.689 206 E CB -0.582 29.146 29.700 0.047 0.000 1.107 206 E HN 0.677 nan 8.360 nan 0.000 0.350 207 P HA -0.225 nan 4.420 nan 0.000 0.220 207 P C 1.085 178.195 177.300 -0.316 0.000 1.148 207 P CA 1.460 64.422 63.100 -0.230 0.000 0.803 207 P CB 0.003 31.573 31.700 -0.215 0.000 0.782 208 N N 0.296 118.722 118.700 -0.457 0.000 2.309 208 N HA -0.080 4.659 4.740 -0.002 0.000 0.182 208 N C 1.595 176.910 175.510 -0.325 0.000 1.018 208 N CA 0.952 53.785 53.050 -0.362 0.000 0.876 208 N CB -1.525 36.643 38.487 -0.532 0.000 0.972 208 N HN 0.071 nan 8.380 nan 0.000 0.434 209 V N 0.929 120.585 119.914 -0.431 0.000 2.346 209 V HA -0.123 3.996 4.120 -0.002 0.000 0.244 209 V C 2.664 178.430 176.094 -0.545 0.000 1.037 209 V CA 0.834 62.822 62.300 -0.520 0.000 1.029 209 V CB -0.368 31.096 31.823 -0.598 0.000 0.663 209 V HN 0.083 nan 8.190 nan 0.000 0.454 210 V N 1.208 120.774 119.914 -0.581 0.000 2.231 210 V HA -0.282 3.837 4.120 -0.002 0.000 0.250 210 V C 2.627 178.653 176.094 -0.112 0.000 1.058 210 V CA 2.570 64.639 62.300 -0.386 0.000 1.022 210 V CB -1.536 30.134 31.823 -0.256 0.000 0.640 210 V HN 0.608 nan 8.190 nan 0.000 0.445 211 G N -0.678 108.092 108.800 -0.050 0.000 2.403 211 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.216 211 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.216 211 G C 1.574 176.561 174.900 0.144 0.000 1.154 211 G CA 0.879 46.070 45.100 0.151 0.000 0.784 211 G HN 0.616 nan 8.290 nan 0.000 0.538 212 G N 0.887 109.672 108.800 -0.026 0.000 2.414 212 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.215 212 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.215 212 G C 1.760 176.595 174.900 -0.109 0.000 1.188 212 G CA 0.632 45.701 45.100 -0.052 0.000 0.783 212 G HN 0.389 nan 8.290 nan 0.000 0.537 213 L N 0.757 121.819 121.223 -0.267 0.000 2.179 213 L HA 0.094 4.433 4.340 -0.002 0.000 0.208 213 L C 3.157 179.896 176.870 -0.220 0.000 1.096 213 L CA 0.723 55.351 54.840 -0.353 0.000 0.779 213 L CB -0.672 40.878 42.059 -0.848 0.000 0.922 213 L HN 0.332 nan 8.230 nan 0.000 0.443 214 G N -0.478 108.196 108.800 -0.210 0.000 2.442 214 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.219 214 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.219 214 G C 1.021 175.551 174.900 -0.617 0.000 1.141 214 G CA 0.963 45.794 45.100 -0.448 0.000 0.763 214 G HN 0.431 nan 8.290 nan 0.000 0.554 215 Y N -2.103 118.205 120.300 0.013 0.000 2.610 215 Y HA 0.384 4.933 4.550 -0.002 0.000 0.254 215 Y C 1.659 177.581 175.900 0.036 0.000 1.110 215 Y CA -0.298 57.842 58.100 0.067 0.000 1.238 215 Y CB 0.899 39.428 38.460 0.115 0.000 1.322 215 Y HN 0.036 nan 8.280 nan 0.000 0.547 216 V N -1.832 118.150 119.914 0.114 0.000 3.161 216 V HA 0.275 4.394 4.120 -0.002 0.000 0.221 216 V C 1.621 177.722 176.094 0.012 0.000 1.296 216 V CA 0.629 62.980 62.300 0.086 0.000 1.306 216 V CB -0.326 31.604 31.823 0.177 0.000 1.171 216 V HN 0.201 nan 8.190 nan 0.000 0.513 217 G N 1.611 110.391 108.800 -0.033 0.000 3.197 217 G HA2 0.285 4.244 3.960 -0.002 0.000 0.257 217 G HA3 0.285 4.244 3.960 -0.002 0.000 0.257 217 G C 1.066 175.927 174.900 -0.065 0.000 0.835 217 G CA 0.649 45.708 45.100 -0.068 0.000 2.001 217 G HN 0.480 nan 8.290 nan 0.000 0.625 218 V N -1.067 118.831 119.914 -0.026 0.000 2.970 218 V HA 0.022 4.141 4.120 -0.002 0.000 0.260 218 V C 2.183 178.312 176.094 0.058 0.000 1.100 218 V CA 1.213 63.519 62.300 0.010 0.000 1.122 218 V CB -0.313 31.510 31.823 -0.000 0.000 0.721 218 V HN 0.423 nan 8.190 nan 0.000 0.483 219 K N 2.065 122.488 120.400 0.039 0.000 2.365 219 K HA -0.018 4.301 4.320 -0.002 0.000 0.199 219 K C 2.268 178.932 176.600 0.106 0.000 1.045 219 K CA 1.268 57.595 56.287 0.066 0.000 0.962 219 K CB -0.226 32.303 32.500 0.048 0.000 0.759 219 K HN 0.754 nan 8.250 nan 0.000 0.469 220 S N 0.140 115.891 115.700 0.085 0.000 2.507 220 S HA -0.018 4.451 4.470 -0.002 0.000 0.235 220 S C 1.423 176.251 174.600 0.380 0.000 0.988 220 S CA 0.465 58.746 58.200 0.135 0.000 0.944 220 S CB -0.366 62.755 63.200 -0.132 0.000 0.762 220 S HN 0.386 nan 8.310 nan 0.000 0.526 221 G N 0.780 109.803 108.800 0.372 0.000 2.272 221 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.280 221 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.280 221 G C -0.328 175.005 174.900 0.722 0.000 1.067 221 G CA -0.019 45.414 45.100 0.556 0.000 0.902 221 G HN 0.416 nan 8.290 nan 0.000 0.500 222 F N 1.191 121.153 119.950 0.020 0.000 2.399 222 F HA 0.532 5.057 4.527 -0.002 0.000 0.334 222 F C -1.188 173.911 175.800 -1.167 0.000 1.097 222 F CA -2.904 54.819 58.000 -0.462 0.000 1.076 222 F CB 1.668 40.493 39.000 -0.292 0.000 1.162 222 F HN -0.044 nan 8.300 nan 0.000 0.495 223 P HA 0.139 nan 4.420 nan 0.000 0.275 223 P C -2.410 174.345 177.300 -0.907 0.000 1.228 223 P CA -1.397 60.489 63.100 -2.025 0.000 0.786 223 P CB 1.067 31.641 31.700 -1.878 0.000 0.927 224 P HA 0.048 nan 4.420 nan 0.000 0.255 224 P C 0.783 177.888 177.300 -0.325 0.000 1.248 224 P CA 0.488 63.258 63.100 -0.550 0.000 0.807 224 P CB -0.202 31.437 31.700 -0.102 0.000 1.150 225 G N 0.340 108.915 108.800 -0.375 0.000 2.295 225 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.287 225 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.287 225 G C -0.647 174.303 174.900 0.084 0.000 1.055 225 G CA -0.059 45.029 45.100 -0.020 0.000 0.922 225 G HN 0.493 nan 8.290 nan 0.000 0.503 226 Y N -0.092 120.157 120.300 -0.085 0.000 2.342 226 Y HA 0.596 5.145 4.550 -0.002 0.000 0.338 226 Y C 0.129 176.101 175.900 0.121 0.000 0.965 226 Y CA -1.728 56.416 58.100 0.072 0.000 1.159 226 Y CB 1.170 39.749 38.460 0.197 0.000 1.157 226 Y HN 0.280 nan 8.280 nan 0.000 0.486 227 L N 6.223 127.212 121.223 -0.390 0.000 2.325 227 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 227 L C -0.688 176.021 176.870 -0.268 0.000 1.089 227 L CA 0.427 55.116 54.840 -0.251 0.000 0.836 227 L CB 0.252 42.153 42.059 -0.263 0.000 1.184 227 L HN 0.602 nan 8.230 nan 0.000 0.444 228 S N 4.072 119.752 115.700 -0.034 0.000 2.599 228 S HA 0.333 4.801 4.470 -0.002 0.000 0.269 228 S C 0.641 175.310 174.600 0.114 0.000 1.135 228 S CA -0.568 57.652 58.200 0.033 0.000 1.027 228 S CB 0.101 63.474 63.200 0.288 0.000 1.129 228 S HN 0.429 nan 8.310 nan 0.000 0.458 229 F N 2.540 122.500 119.950 0.016 0.000 2.069 229 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 229 F C 2.526 178.305 175.800 -0.035 0.000 1.113 229 F CA 1.852 59.841 58.000 -0.018 0.000 1.214 229 F CB -0.633 38.342 39.000 -0.043 0.000 0.978 229 F HN 0.767 nan 8.300 nan 0.000 0.474 230 E N 0.510 120.805 120.200 0.159 0.000 2.058 230 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 230 E C 2.251 178.841 176.600 -0.016 0.000 0.997 230 E CA 1.369 57.793 56.400 0.041 0.000 0.801 230 E CB -0.283 29.424 29.700 0.011 0.000 0.746 230 E HN 0.381 nan 8.360 nan 0.000 0.450 231 L N 0.904 122.120 121.223 -0.012 0.000 2.217 231 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 231 L C 2.827 179.505 176.870 -0.320 0.000 1.107 231 L CA 1.020 55.773 54.840 -0.145 0.000 0.783 231 L CB -0.498 41.517 42.059 -0.074 0.000 0.919 231 L HN 0.221 nan 8.230 nan 0.000 0.442 232 S N 0.239 115.873 115.700 -0.110 0.000 2.368 232 S HA -0.213 4.256 4.470 -0.002 0.000 0.225 232 S C 2.099 176.670 174.600 -0.048 0.000 1.030 232 S CA 0.846 59.011 58.200 -0.057 0.000 0.999 232 S CB -0.299 62.988 63.200 0.145 0.000 0.844 232 S HN 0.375 nan 8.310 nan 0.000 0.459 233 R N 0.958 121.439 120.500 -0.032 0.000 2.073 233 R HA 0.024 4.363 4.340 -0.002 0.000 0.234 233 R C 2.797 179.114 176.300 0.029 0.000 1.134 233 R CA 1.538 57.628 56.100 -0.017 0.000 0.952 233 R CB -0.390 29.877 30.300 -0.055 0.000 0.850 233 R HN 0.527 nan 8.270 nan 0.000 0.433 234 R N 0.829 121.309 120.500 -0.033 0.000 2.080 234 R HA -0.160 4.179 4.340 -0.002 0.000 0.236 234 R C 2.196 178.523 176.300 0.045 0.000 1.137 234 R CA 1.818 57.913 56.100 -0.008 0.000 0.943 234 R CB -0.360 29.892 30.300 -0.081 0.000 0.846 234 R HN 0.236 nan 8.270 nan 0.000 0.431 235 A N 0.732 123.504 122.820 -0.079 0.000 1.940 235 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 235 A C 2.164 179.778 177.584 0.051 0.000 1.176 235 A CA 1.581 53.605 52.037 -0.021 0.000 0.631 235 A CB -0.384 18.497 19.000 -0.199 0.000 0.814 235 A HN 0.327 nan 8.150 nan 0.000 0.446 236 M N -2.189 117.466 119.600 0.092 0.000 2.099 236 M HA -0.062 4.417 4.480 -0.002 0.000 0.262 236 M C 2.126 178.565 176.300 0.232 0.000 1.067 236 M CA 1.251 56.671 55.300 0.201 0.000 1.124 236 M CB -1.568 31.259 32.600 0.378 0.000 1.353 236 M HN 0.587 nan 8.290 nan 0.000 0.410 237 Y N 2.056 122.430 120.300 0.124 0.000 2.114 237 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 237 Y C 2.186 178.119 175.900 0.055 0.000 1.165 237 Y CA 1.982 60.135 58.100 0.088 0.000 1.148 237 Y CB -0.407 38.092 38.460 0.064 0.000 0.972 237 Y HN 0.330 nan 8.280 nan 0.000 0.504 238 N N 0.330 119.135 118.700 0.175 0.000 2.120 238 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 238 N C 2.037 177.574 175.510 0.044 0.000 1.024 238 N CA 1.701 54.840 53.050 0.148 0.000 0.852 238 N CB -0.580 38.074 38.487 0.278 0.000 1.003 238 N HN 0.466 nan 8.380 nan 0.000 0.424 239 I N 0.919 121.422 120.570 -0.112 0.000 2.286 239 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 239 I C 1.930 177.932 176.117 -0.192 0.000 1.115 239 I CA 0.738 61.795 61.300 -0.406 0.000 1.392 239 I CB 0.033 37.678 38.000 -0.591 0.000 1.065 239 I HN 0.057 nan 8.210 nan 0.000 0.418 240 I N 0.526 120.993 120.570 -0.172 0.000 2.127 240 I HA -0.369 3.800 4.170 -0.002 0.000 0.241 240 I C 2.642 178.623 176.117 -0.227 0.000 1.075 240 I CA 1.888 63.002 61.300 -0.309 0.000 1.334 240 I CB -0.470 37.252 38.000 -0.463 0.000 1.040 240 I HN 0.404 nan 8.210 nan 0.000 0.405 241 Q N 1.092 120.753 119.800 -0.232 0.000 2.230 241 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 241 Q C 2.206 178.194 176.000 -0.020 0.000 0.963 241 Q CA 1.299 57.007 55.803 -0.158 0.000 0.866 241 Q CB -0.417 28.204 28.738 -0.195 0.000 0.931 241 Q HN 0.448 nan 8.270 nan 0.000 0.452 242 A N 1.533 124.393 122.820 0.067 0.000 1.940 242 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 242 A C 1.932 179.676 177.584 0.267 0.000 1.176 242 A CA 1.795 53.974 52.037 0.238 0.000 0.631 242 A CB -0.897 18.310 19.000 0.346 0.000 0.814 242 A HN 0.691 nan 8.150 nan 0.000 0.446 243 H N -0.150 118.963 119.070 0.073 0.000 2.326 243 H HA 0.121 4.676 4.556 -0.002 0.000 0.301 243 H C 2.135 177.478 175.328 0.026 0.000 1.081 243 H CA 1.948 58.046 56.048 0.082 0.000 1.334 243 H CB -0.399 29.335 29.762 -0.046 0.000 1.385 243 H HN 0.339 nan 8.280 nan 0.000 0.504 244 A N 0.745 123.388 122.820 -0.296 0.000 1.883 244 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 244 A C 2.429 179.913 177.584 -0.167 0.000 1.186 244 A CA 1.899 53.758 52.037 -0.296 0.000 0.624 244 A CB -0.551 18.334 19.000 -0.191 0.000 0.822 244 A HN 0.386 nan 8.150 nan 0.000 0.444 245 R N -0.290 120.147 120.500 -0.104 0.000 2.081 245 R HA -0.025 4.314 4.340 -0.002 0.000 0.235 245 R C 2.309 178.522 176.300 -0.146 0.000 1.131 245 R CA 1.611 57.656 56.100 -0.092 0.000 0.960 245 R CB -0.864 29.405 30.300 -0.052 0.000 0.856 245 R HN 0.511 nan 8.270 nan 0.000 0.436 246 A N -1.007 121.719 122.820 -0.158 0.000 1.968 246 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 246 A C 2.004 179.431 177.584 -0.262 0.000 1.169 246 A CA 1.113 52.979 52.037 -0.285 0.000 0.638 246 A CB -0.695 18.080 19.000 -0.376 0.000 0.812 246 A HN 0.470 nan 8.150 nan 0.000 0.446 247 Y N 1.299 121.377 120.300 -0.369 0.000 2.089 247 Y HA -0.259 4.291 4.550 -0.002 0.000 0.282 247 Y C 1.957 177.712 175.900 -0.241 0.000 1.139 247 Y CA 2.243 60.144 58.100 -0.331 0.000 1.123 247 Y CB -0.259 37.947 38.460 -0.424 0.000 0.980 247 Y HN 0.340 nan 8.280 nan 0.000 0.493 248 D N -0.205 120.168 120.400 -0.044 0.000 2.133 248 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 248 D C 2.354 178.535 176.300 -0.198 0.000 0.997 248 D CA 1.614 55.554 54.000 -0.100 0.000 0.840 248 D CB -1.023 39.752 40.800 -0.042 0.000 0.947 248 D HN 0.573 nan 8.370 nan 0.000 0.452 249 G N 0.602 109.268 108.800 -0.222 0.000 2.440 249 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 249 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 249 G C 1.802 176.528 174.900 -0.289 0.000 1.154 249 G CA 0.557 45.507 45.100 -0.251 0.000 0.767 249 G HN 0.295 nan 8.290 nan 0.000 0.552 250 I N 0.091 120.437 120.570 -0.372 0.000 2.286 250 I HA -0.064 4.105 4.170 -0.002 0.000 0.245 250 I C 2.605 178.497 176.117 -0.375 0.000 1.104 250 I CA 0.770 61.800 61.300 -0.450 0.000 1.397 250 I CB -0.092 37.536 38.000 -0.620 0.000 1.072 250 I HN -0.064 nan 8.210 nan 0.000 0.417 251 K N 0.995 121.153 120.400 -0.404 0.000 2.152 251 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 251 K C 2.274 178.762 176.600 -0.187 0.000 1.048 251 K CA 1.776 57.873 56.287 -0.316 0.000 0.933 251 K CB -0.720 31.544 32.500 -0.392 0.000 0.721 251 K HN 0.464 nan 8.250 nan 0.000 0.447 252 S N -0.174 115.420 115.700 -0.177 0.000 2.419 252 S HA -0.071 4.398 4.470 -0.002 0.000 0.233 252 S C 1.741 176.289 174.600 -0.086 0.000 1.016 252 S CA 1.069 59.197 58.200 -0.120 0.000 0.974 252 S CB -0.087 63.037 63.200 -0.126 0.000 0.786 252 S HN 0.012 nan 8.310 nan 0.000 0.492 253 V N 0.036 119.894 119.914 -0.095 0.000 3.477 253 V HA 0.435 4.554 4.120 -0.002 0.000 0.297 253 V C 0.456 176.537 176.094 -0.021 0.000 1.433 253 V CA 0.102 62.392 62.300 -0.016 0.000 1.052 253 V CB 0.373 32.230 31.823 0.057 0.000 0.895 253 V HN 0.448 nan 8.190 nan 0.000 0.438 254 S N -0.428 115.229 115.700 -0.071 0.000 2.540 254 S HA 0.488 4.957 4.470 -0.002 0.000 0.275 254 S C 0.329 174.915 174.600 -0.024 0.000 1.123 254 S CA -0.594 57.588 58.200 -0.030 0.000 0.907 254 S CB 1.846 65.019 63.200 -0.045 0.000 1.081 254 S HN 0.035 nan 8.310 nan 0.000 0.476 255 K N 1.781 122.195 120.400 0.023 0.000 2.356 255 K HA 0.215 4.534 4.320 -0.002 0.000 0.195 255 K C 0.205 176.846 176.600 0.068 0.000 1.037 255 K CA 0.391 56.697 56.287 0.031 0.000 1.014 255 K CB -0.010 32.511 32.500 0.036 0.000 0.815 255 K HN 0.507 nan 8.250 nan 0.000 0.507 256 K N 1.751 122.216 120.400 0.109 0.000 2.276 256 K HA 0.093 4.411 4.320 -0.002 0.000 0.259 256 K C -2.426 174.306 176.600 0.220 0.000 1.001 256 K CA -1.530 54.853 56.287 0.161 0.000 0.927 256 K CB -0.191 32.414 32.500 0.176 0.000 0.969 256 K HN -0.137 nan 8.250 nan 0.000 0.490 257 P HA 0.086 nan 4.420 nan 0.000 0.275 257 P C -1.078 176.542 177.300 0.533 0.000 1.227 257 P CA -0.301 63.047 63.100 0.414 0.000 0.781 257 P CB 0.700 32.703 31.700 0.505 0.000 0.906 258 V N 2.585 122.775 119.914 0.460 0.000 2.482 258 V HA 0.719 4.838 4.120 -0.002 0.000 0.295 258 V C 0.599 176.737 176.094 0.074 0.000 1.026 258 V CA -0.198 62.293 62.300 0.318 0.000 0.856 258 V CB 1.385 33.253 31.823 0.075 0.000 1.001 258 V HN 0.819 nan 8.190 nan 0.000 0.424 259 G N 3.544 112.019 108.800 -0.542 0.000 3.247 259 G HA2 0.879 4.838 3.960 -0.002 0.000 0.226 259 G HA3 0.879 4.838 3.960 -0.002 0.000 0.226 259 G C -1.331 173.187 174.900 -0.636 0.000 1.220 259 G CA -0.597 43.924 45.100 -0.966 0.000 0.875 259 G HN 0.597 nan 8.290 nan 0.000 0.606 260 I N -0.693 119.444 120.570 -0.721 0.000 2.913 260 I HA 0.541 4.710 4.170 -0.002 0.000 0.302 260 I C -1.471 174.498 176.117 -0.247 0.000 1.246 260 I CA -1.124 59.957 61.300 -0.365 0.000 1.010 260 I CB 2.601 40.372 38.000 -0.382 0.000 1.259 260 I HN 0.307 nan 8.210 nan 0.000 0.434 261 I N 5.587 126.118 120.570 -0.065 0.000 2.406 261 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 261 I C -1.544 174.644 176.117 0.118 0.000 0.999 261 I CA -0.577 60.756 61.300 0.056 0.000 1.124 261 I CB 1.758 39.801 38.000 0.070 0.000 1.289 261 I HN 0.399 nan 8.210 nan 0.000 0.441 262 Y N 4.817 125.126 120.300 0.014 0.000 2.512 262 Y HA 0.711 5.260 4.550 -0.002 0.000 0.348 262 Y C -0.368 175.562 175.900 0.050 0.000 0.990 262 Y CA -0.969 57.126 58.100 -0.008 0.000 1.033 262 Y CB 1.984 40.534 38.460 0.151 0.000 1.259 262 Y HN 0.573 nan 8.280 nan 0.000 0.461 263 A N 5.074 127.668 122.820 -0.377 0.000 2.309 263 A HA 0.472 4.791 4.320 -0.002 0.000 0.290 263 A C -0.903 176.611 177.584 -0.116 0.000 1.206 263 A CA -0.476 51.426 52.037 -0.224 0.000 0.850 263 A CB -0.146 18.662 19.000 -0.320 0.000 1.118 263 A HN 0.726 nan 8.150 nan 0.000 0.523 264 N N 1.343 120.087 118.700 0.073 0.000 2.284 264 N HA 0.504 5.243 4.740 -0.002 0.000 0.300 264 N C -0.716 174.824 175.510 0.050 0.000 1.047 264 N CA -0.244 52.905 53.050 0.165 0.000 0.821 264 N CB 2.166 40.866 38.487 0.355 0.000 1.337 264 N HN 0.721 nan 8.380 nan 0.000 0.482 265 S N -0.165 115.474 115.700 -0.101 0.000 2.568 265 S HA 0.422 4.891 4.470 -0.002 0.000 0.302 265 S C -0.204 174.213 174.600 -0.306 0.000 1.082 265 S CA -0.724 57.337 58.200 -0.232 0.000 1.009 265 S CB 1.861 64.800 63.200 -0.434 0.000 1.069 265 S HN 0.323 nan 8.310 nan 0.000 0.500 266 S N 1.540 117.230 115.700 -0.017 0.000 2.474 266 S HA 0.468 4.937 4.470 -0.002 0.000 0.276 266 S C -1.038 173.403 174.600 -0.265 0.000 1.227 266 S CA -0.647 57.547 58.200 -0.010 0.000 1.050 266 S CB -0.901 62.473 63.200 0.290 0.000 0.939 266 S HN 0.471 nan 8.310 nan 0.000 0.490 267 F N 4.207 124.149 119.950 -0.013 0.000 2.420 267 F HA 0.443 4.969 4.527 -0.002 0.000 0.352 267 F C 0.936 176.694 175.800 -0.071 0.000 1.108 267 F CA -0.395 57.557 58.000 -0.081 0.000 1.162 267 F CB 0.991 39.906 39.000 -0.143 0.000 1.118 267 F HN 0.352 nan 8.300 nan 0.000 0.510 268 Q N 4.861 124.675 119.800 0.023 0.000 2.375 268 Q HA 0.380 4.719 4.340 -0.002 0.000 0.271 268 Q C -2.691 173.272 176.000 -0.062 0.000 1.074 268 Q CA -2.263 53.516 55.803 -0.039 0.000 0.808 268 Q CB 2.551 31.181 28.738 -0.181 0.000 1.327 268 Q HN 0.267 nan 8.270 nan 0.000 0.441 269 P HA 0.051 nan 4.420 nan 0.000 0.279 269 P C 0.543 177.786 177.300 -0.094 0.000 1.239 269 P CA -0.413 62.659 63.100 -0.047 0.000 0.789 269 P CB 1.144 32.836 31.700 -0.015 0.000 0.933 270 L N 3.392 124.553 121.223 -0.103 0.000 1.976 270 L HA -0.022 4.317 4.340 -0.002 0.000 0.209 270 L C 1.120 177.956 176.870 -0.058 0.000 1.071 270 L CA 2.480 57.245 54.840 -0.126 0.000 0.746 270 L CB -1.074 40.934 42.059 -0.084 0.000 0.890 270 L HN 0.600 nan 8.230 nan 0.000 0.432 271 T N -4.004 110.536 114.554 -0.023 0.000 2.910 271 T HA 0.286 4.635 4.350 -0.002 0.000 0.287 271 T C 0.556 175.258 174.700 0.003 0.000 1.050 271 T CA -0.079 62.020 62.100 -0.001 0.000 1.011 271 T CB 1.122 69.995 68.868 0.009 0.000 1.195 271 T HN 0.350 nan 8.240 nan 0.000 0.540 272 D N -0.216 120.191 120.400 0.011 0.000 2.378 272 D HA -0.022 4.617 4.640 -0.002 0.000 0.222 272 D C 1.082 177.389 176.300 0.012 0.000 0.980 272 D CA 0.488 54.497 54.000 0.014 0.000 0.907 272 D CB -0.150 40.661 40.800 0.019 0.000 0.899 272 D HN 0.379 nan 8.370 nan 0.000 0.527 273 K N 0.198 120.604 120.400 0.010 0.000 2.404 273 K HA 0.094 4.413 4.320 -0.002 0.000 0.194 273 K C 0.303 176.907 176.600 0.007 0.000 1.023 273 K CA 0.127 56.419 56.287 0.009 0.000 1.094 273 K CB 0.431 32.937 32.500 0.011 0.000 0.841 273 K HN 0.082 nan 8.250 nan 0.000 0.523 274 D N 0.002 120.404 120.400 0.004 0.000 2.463 274 D HA 0.071 4.710 4.640 -0.002 0.000 0.224 274 D C 1.058 177.353 176.300 -0.008 0.000 1.174 274 D CA 0.044 54.044 54.000 -0.001 0.000 0.829 274 D CB 0.491 41.288 40.800 -0.005 0.000 0.993 274 D HN 0.048 nan 8.370 nan 0.000 0.497 275 M N 0.144 119.742 119.600 -0.002 0.000 2.159 275 M HA -0.112 4.367 4.480 -0.002 0.000 0.263 275 M C 1.947 178.238 176.300 -0.015 0.000 1.063 275 M CA 1.233 56.532 55.300 -0.002 0.000 1.110 275 M CB -0.464 32.141 32.600 0.008 0.000 1.374 275 M HN 0.119 nan 8.290 nan 0.000 0.411 276 E N 0.009 120.200 120.200 -0.015 0.000 2.152 276 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 276 E C 1.947 178.515 176.600 -0.053 0.000 0.983 276 E CA 0.911 57.297 56.400 -0.023 0.000 0.818 276 E CB 0.201 29.896 29.700 -0.008 0.000 0.758 276 E HN 0.422 nan 8.360 nan 0.000 0.467 277 A N 0.607 123.398 122.820 -0.048 0.000 1.972 277 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 277 A C 2.370 179.804 177.584 -0.249 0.000 1.169 277 A CA 1.140 53.130 52.037 -0.078 0.000 0.635 277 A CB -0.547 18.456 19.000 0.004 0.000 0.810 277 A HN 0.183 nan 8.150 nan 0.000 0.446 278 V N -0.013 119.800 119.914 -0.167 0.000 2.295 278 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 278 V C 2.422 178.357 176.094 -0.264 0.000 1.049 278 V CA 2.366 64.553 62.300 -0.188 0.000 1.024 278 V CB -0.824 30.974 31.823 -0.041 0.000 0.648 278 V HN 0.658 nan 8.190 nan 0.000 0.447 279 E N -0.418 119.691 120.200 -0.151 0.000 2.085 279 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 279 E C 2.222 178.720 176.600 -0.171 0.000 0.994 279 E CA 1.679 58.022 56.400 -0.095 0.000 0.801 279 E CB -0.246 29.441 29.700 -0.023 0.000 0.743 279 E HN 0.544 nan 8.360 nan 0.000 0.453 280 M N 0.208 119.667 119.600 -0.236 0.000 2.117 280 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 280 M C 2.473 178.451 176.300 -0.537 0.000 1.065 280 M CA 1.454 56.603 55.300 -0.251 0.000 1.114 280 M CB -0.187 32.337 32.600 -0.126 0.000 1.361 280 M HN 0.132 nan 8.290 nan 0.000 0.408 281 A N 0.241 122.414 122.820 -1.079 0.000 1.930 281 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 281 A C 1.908 178.781 177.584 -1.185 0.000 1.175 281 A CA 1.543 52.689 52.037 -1.485 0.000 0.627 281 A CB -0.596 17.317 19.000 -1.810 0.000 0.815 281 A HN 0.527 nan 8.150 nan 0.000 0.443 282 E N -0.039 119.622 120.200 -0.898 0.000 2.150 282 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 282 E C 1.614 177.901 176.600 -0.521 0.000 0.985 282 E CA 0.867 56.835 56.400 -0.721 0.000 0.814 282 E CB -0.133 29.256 29.700 -0.519 0.000 0.752 282 E HN 0.532 nan 8.360 nan 0.000 0.466 283 N N 1.234 119.829 118.700 -0.175 0.000 2.062 283 N HA -0.134 4.605 4.740 -0.002 0.000 0.191 283 N C 1.323 176.947 175.510 0.189 0.000 1.042 283 N CA 1.267 54.392 53.050 0.126 0.000 0.845 283 N CB -0.366 38.196 38.487 0.126 0.000 1.024 283 N HN 0.085 nan 8.380 nan 0.000 0.424 284 D N 0.261 120.681 120.400 0.032 0.000 2.263 284 D HA -0.017 4.622 4.640 -0.002 0.000 0.208 284 D C 1.028 177.424 176.300 0.160 0.000 0.971 284 D CA 0.843 54.855 54.000 0.020 0.000 0.867 284 D CB -0.040 40.772 40.800 0.019 0.000 0.929 284 D HN 0.291 nan 8.370 nan 0.000 0.492 285 N N -1.028 117.793 118.700 0.202 0.000 2.210 285 N HA 0.138 4.877 4.740 -0.002 0.000 0.203 285 N C 1.336 177.125 175.510 0.466 0.000 1.175 285 N CA 0.088 53.341 53.050 0.338 0.000 0.894 285 N CB 1.580 40.198 38.487 0.218 0.000 1.041 285 N HN 0.082 nan 8.380 nan 0.000 0.506 286 R N -0.736 119.931 120.500 0.278 0.000 3.749 286 R HA 0.173 4.512 4.340 -0.002 0.000 0.142 286 R C 1.010 177.448 176.300 0.230 0.000 0.750 286 R CA -0.056 56.116 56.100 0.120 0.000 1.004 286 R CB -0.262 29.767 30.300 -0.452 0.000 1.509 286 R HN -0.021 nan 8.270 nan 0.000 0.494 287 W N 1.715 123.152 121.300 0.228 0.000 2.388 287 W HA -0.156 4.503 4.660 -0.002 0.000 0.294 287 W C 2.018 178.661 176.519 0.207 0.000 1.212 287 W CA 0.342 57.812 57.345 0.209 0.000 1.271 287 W CB -0.345 29.177 29.460 0.104 0.000 1.126 287 W HN 0.380 nan 8.180 nan 0.000 0.535 288 W N 0.772 122.279 121.300 0.346 0.000 2.305 288 W HA -0.324 4.335 4.660 -0.002 0.000 0.308 288 W C 1.773 178.406 176.519 0.190 0.000 1.226 288 W CA 1.313 58.789 57.345 0.219 0.000 1.253 288 W CB -1.946 27.608 29.460 0.158 0.000 1.146 288 W HN 0.054 nan 8.180 nan 0.000 0.507 289 F N 0.485 119.670 119.950 -1.275 0.000 2.113 289 F HA -0.064 4.462 4.527 -0.002 0.000 0.297 289 F C 2.268 177.585 175.800 -0.806 0.000 1.103 289 F CA 2.134 59.272 58.000 -1.437 0.000 1.248 289 F CB -0.902 37.223 39.000 -1.458 0.000 0.999 289 F HN -0.263 nan 8.300 nan 0.000 0.475 290 F N 0.463 120.259 119.950 -0.256 0.000 2.367 290 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 290 F C 2.091 177.707 175.800 -0.307 0.000 1.094 290 F CA 0.907 58.736 58.000 -0.286 0.000 1.409 290 F CB -0.549 38.391 39.000 -0.100 0.000 1.064 290 F HN -0.097 nan 8.300 nan 0.000 0.528 291 D N 0.295 120.753 120.400 0.095 0.000 2.178 291 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 291 D C 2.297 178.537 176.300 -0.100 0.000 0.980 291 D CA 1.268 55.298 54.000 0.050 0.000 0.842 291 D CB -0.441 40.445 40.800 0.142 0.000 0.948 291 D HN 0.247 nan 8.370 nan 0.000 0.472 292 A N 0.867 123.551 122.820 -0.226 0.000 1.873 292 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 292 A C 2.195 179.571 177.584 -0.347 0.000 1.186 292 A CA 1.325 53.190 52.037 -0.288 0.000 0.616 292 A CB -0.626 18.131 19.000 -0.405 0.000 0.823 292 A HN 0.402 nan 8.150 nan 0.000 0.442 293 I N -4.396 115.881 120.570 -0.487 0.000 3.728 293 I HA 0.292 4.461 4.170 -0.002 0.000 0.307 293 I C 1.501 177.420 176.117 -0.329 0.000 1.276 293 I CA 0.548 61.588 61.300 -0.432 0.000 1.285 293 I CB 0.165 37.816 38.000 -0.582 0.000 1.038 293 I HN 0.155 nan 8.210 nan 0.000 0.445 294 I N 0.471 120.864 120.570 -0.295 0.000 3.565 294 I HA 0.168 4.337 4.170 -0.002 0.000 0.287 294 I C 2.105 178.126 176.117 -0.160 0.000 1.193 294 I CA 0.285 61.439 61.300 -0.244 0.000 1.402 294 I CB 0.170 37.973 38.000 -0.327 0.000 1.284 294 I HN -0.020 nan 8.210 nan 0.000 0.454 295 R N 0.505 120.929 120.500 -0.127 0.000 2.437 295 R HA 0.313 4.652 4.340 -0.002 0.000 0.257 295 R C 1.241 177.498 176.300 -0.072 0.000 0.927 295 R CA 0.599 56.657 56.100 -0.070 0.000 1.078 295 R CB 0.945 31.235 30.300 -0.017 0.000 1.161 295 R HN 0.349 nan 8.270 nan 0.000 0.529 296 G N 1.848 110.584 108.800 -0.108 0.000 2.196 296 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.268 296 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.268 296 G C -0.199 174.667 174.900 -0.056 0.000 0.975 296 G CA 0.322 45.365 45.100 -0.095 0.000 0.648 296 G HN 0.406 nan 8.290 nan 0.000 0.538 297 E N -0.231 119.946 120.200 -0.037 0.000 2.257 297 E HA 0.632 4.981 4.350 -0.002 0.000 0.278 297 E C 0.100 176.718 176.600 0.031 0.000 1.049 297 E CA 0.012 56.416 56.400 0.008 0.000 0.876 297 E CB 1.274 30.991 29.700 0.027 0.000 1.035 297 E HN 0.484 nan 8.360 nan 0.000 0.419 298 I N 1.629 122.239 120.570 0.066 0.000 2.918 298 I HA 0.222 4.391 4.170 -0.002 0.000 0.301 298 I C -1.079 175.127 176.117 0.149 0.000 1.312 298 I CA -0.382 60.997 61.300 0.132 0.000 1.007 298 I CB 2.469 40.547 38.000 0.130 0.000 1.281 298 I HN 0.313 nan 8.210 nan 0.000 0.440 299 T N 5.440 120.102 114.554 0.180 0.000 2.767 299 T HA 0.414 4.763 4.350 -0.002 0.000 0.288 299 T C -0.396 174.350 174.700 0.077 0.000 0.963 299 T CA -0.349 61.813 62.100 0.103 0.000 1.019 299 T CB 0.696 69.599 68.868 0.059 0.000 0.923 299 T HN 0.443 nan 8.240 nan 0.000 0.468 300 R N 2.294 122.790 120.500 -0.007 0.000 2.363 300 R HA 0.462 4.801 4.340 -0.002 0.000 0.297 300 R C 0.522 176.734 176.300 -0.147 0.000 1.208 300 R CA -0.225 55.781 56.100 -0.157 0.000 1.121 300 R CB 0.074 30.323 30.300 -0.085 0.000 1.124 300 R HN 0.970 nan 8.270 nan 0.000 0.561 301 G N 2.107 110.806 108.800 -0.169 0.000 2.363 301 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.286 301 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.286 301 G C 0.503 175.356 174.900 -0.078 0.000 0.975 301 G CA 1.046 46.072 45.100 -0.122 0.000 1.309 301 G HN 1.391 nan 8.290 nan 0.000 0.491 302 N N -1.103 117.559 118.700 -0.063 0.000 2.818 302 N HA 0.041 4.779 4.740 -0.002 0.000 0.250 302 N C 0.320 175.811 175.510 -0.032 0.000 1.108 302 N CA 2.664 55.687 53.050 -0.045 0.000 0.745 302 N CB -1.751 nan 38.487 nan 0.000 1.104 302 N HN 2.495 nan 8.380 nan 0.000 0.557 303 E N -1.707 118.477 120.200 -0.026 0.000 2.291 303 E HA 0.564 4.913 4.350 -0.002 0.000 0.276 303 E C -1.228 175.375 176.600 0.005 0.000 0.896 303 E CA -0.774 55.618 56.400 -0.012 0.000 0.774 303 E CB 1.463 31.154 29.700 -0.015 0.000 1.227 303 E HN 0.244 nan 8.360 nan 0.000 0.413 304 K N 3.958 124.365 120.400 0.013 0.000 2.267 304 K HA 0.452 4.771 4.320 -0.002 0.000 0.282 304 K C 0.143 176.760 176.600 0.028 0.000 1.078 304 K CA -0.451 55.854 56.287 0.029 0.000 0.903 304 K CB -0.320 32.197 32.500 0.028 0.000 1.111 304 K HN 0.585 nan 8.250 nan 0.000 0.475 305 I N -2.019 118.575 120.570 0.040 0.000 2.957 305 I HA 0.734 4.903 4.170 -0.002 0.000 0.310 305 I C -0.665 175.470 176.117 0.030 0.000 1.063 305 I CA -1.362 59.957 61.300 0.033 0.000 1.033 305 I CB 2.197 40.221 38.000 0.040 0.000 1.230 305 I HN 0.202 nan 8.210 nan 0.000 0.447 306 V N 3.459 123.383 119.914 0.017 0.000 2.357 306 V HA 0.487 4.606 4.120 -0.002 0.000 0.284 306 V C -0.074 176.020 176.094 -0.000 0.000 1.018 306 V CA -0.501 61.801 62.300 0.003 0.000 0.841 306 V CB 1.264 33.084 31.823 -0.004 0.000 0.991 306 V HN 0.664 nan 8.190 nan 0.000 0.437 307 R N 2.945 123.439 120.500 -0.011 0.000 2.229 307 R HA 0.335 4.674 4.340 -0.002 0.000 0.332 307 R C 0.033 176.311 176.300 -0.037 0.000 0.989 307 R CA -0.616 55.474 56.100 -0.017 0.000 0.842 307 R CB 1.338 31.627 30.300 -0.019 0.000 1.119 307 R HN 0.650 nan 8.270 nan 0.000 0.456 308 D N 1.742 122.125 120.400 -0.028 0.000 2.310 308 D HA -0.162 4.477 4.640 -0.002 0.000 0.212 308 D C 1.144 177.417 176.300 -0.044 0.000 0.965 308 D CA 1.158 55.138 54.000 -0.034 0.000 0.879 308 D CB 0.221 41.008 40.800 -0.022 0.000 0.921 308 D HN 0.639 nan 8.370 nan 0.000 0.510 309 D N 0.487 120.861 120.400 -0.043 0.000 2.269 309 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 309 D C 2.062 178.308 176.300 -0.090 0.000 0.963 309 D CA 0.320 54.288 54.000 -0.052 0.000 0.864 309 D CB -0.189 40.590 40.800 -0.035 0.000 0.936 309 D HN 0.266 nan 8.370 nan 0.000 0.505 310 L N -0.049 121.108 121.223 -0.109 0.000 2.221 310 L HA 0.074 4.413 4.340 -0.002 0.000 0.202 310 L C 1.588 178.351 176.870 -0.178 0.000 1.074 310 L CA -0.069 54.675 54.840 -0.160 0.000 0.795 310 L CB -0.381 41.574 42.059 -0.175 0.000 0.960 310 L HN -0.148 nan 8.230 nan 0.000 0.458 311 K N 1.074 121.392 120.400 -0.136 0.000 2.530 311 K HA 0.013 4.332 4.320 -0.002 0.000 0.280 311 K C 0.919 177.428 176.600 -0.151 0.000 1.004 311 K CA 0.963 57.173 56.287 -0.128 0.000 1.071 311 K CB 0.167 32.617 32.500 -0.083 0.000 0.876 311 K HN 0.336 nan 8.250 nan 0.000 0.487 312 G N 3.574 112.271 108.800 -0.172 0.000 2.148 312 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 312 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 312 G C 0.145 174.836 174.900 -0.348 0.000 0.981 312 G CA 0.305 45.294 45.100 -0.185 0.000 0.670 312 G HN 0.644 nan 8.290 nan 0.000 0.528 313 R N -0.672 119.544 120.500 -0.475 0.000 4.394 313 R HA 0.675 5.014 4.340 -0.002 0.000 0.257 313 R C -0.320 175.475 176.300 -0.842 0.000 1.727 313 R CA -0.011 55.515 56.100 -0.957 0.000 1.497 313 R CB -0.028 29.866 30.300 -0.678 0.000 1.406 313 R HN 0.344 nan 8.270 nan 0.000 0.745 314 L N -0.492 120.385 121.223 -0.577 0.000 2.641 314 L HA 0.287 4.626 4.340 -0.002 0.000 0.261 314 L C -0.727 176.119 176.870 -0.040 0.000 0.926 314 L CA -0.011 54.698 54.840 -0.218 0.000 0.917 314 L CB 2.235 44.185 42.059 -0.181 0.000 1.361 314 L HN 0.123 nan 8.230 nan 0.000 0.417 315 D N 3.374 123.832 120.400 0.097 0.000 2.417 315 D HA 0.167 4.806 4.640 -0.002 0.000 0.207 315 D C -0.516 175.868 176.300 0.140 0.000 1.075 315 D CA 0.674 54.800 54.000 0.210 0.000 0.851 315 D CB 0.667 41.707 40.800 0.399 0.000 0.976 315 D HN 0.477 nan 8.370 nan 0.000 0.505 316 W N 0.210 121.412 121.300 -0.163 0.000 3.057 316 W HA 0.469 5.128 4.660 -0.001 0.000 0.328 316 W C -2.396 174.030 176.519 -0.155 0.000 1.232 316 W CA -0.896 56.208 57.345 -0.401 0.000 1.187 316 W CB 0.142 29.105 29.460 -0.829 0.000 1.417 316 W HN -0.402 nan 8.180 nan 0.000 0.569 317 I N 2.203 122.837 120.570 0.106 0.000 2.447 317 I HA 0.463 4.632 4.170 -0.002 0.000 0.287 317 I C 0.585 176.837 176.117 0.225 0.000 1.023 317 I CA -0.799 60.474 61.300 -0.045 0.000 1.083 317 I CB 2.021 39.825 38.000 -0.326 0.000 1.245 317 I HN 0.602 nan 8.210 nan 0.000 0.434 318 G N 5.859 114.772 108.800 0.188 0.000 2.327 318 G HA2 0.462 4.421 3.960 -0.002 0.000 0.302 318 G HA3 0.462 4.421 3.960 -0.002 0.000 0.302 318 G C -0.419 174.592 174.900 0.185 0.000 1.113 318 G CA -0.251 45.087 45.100 0.396 0.000 0.921 318 G HN 0.361 nan 8.290 nan 0.000 0.425 319 V N 4.250 124.266 119.914 0.170 0.000 2.353 319 V HA 0.134 4.253 4.120 -0.002 0.000 0.264 319 V C -0.228 175.985 176.094 0.198 0.000 1.049 319 V CA -1.038 61.349 62.300 0.146 0.000 0.896 319 V CB 0.520 32.420 31.823 0.129 0.000 1.025 319 V HN 0.596 nan 8.190 nan 0.000 0.475 320 N N 4.029 122.851 118.700 0.202 0.000 2.444 320 N HA 0.427 5.166 4.740 -0.002 0.000 0.271 320 N C -0.986 174.664 175.510 0.234 0.000 1.069 320 N CA -0.162 52.994 53.050 0.176 0.000 0.965 320 N CB 0.993 39.575 38.487 0.159 0.000 1.092 320 N HN 0.690 nan 8.380 nan 0.000 0.476 321 Y N 2.086 122.378 120.300 -0.013 0.000 2.396 321 Y HA 0.312 4.861 4.550 -0.002 0.000 0.332 321 Y C -0.943 174.879 175.900 -0.130 0.000 1.034 321 Y CA -0.587 57.530 58.100 0.028 0.000 1.057 321 Y CB 0.712 39.229 38.460 0.095 0.000 1.220 321 Y HN 0.597 nan 8.280 nan 0.000 0.440 322 Y N 1.994 121.799 120.300 -0.825 0.000 2.736 322 Y HA 0.349 4.898 4.550 -0.002 0.000 0.272 322 Y C 1.050 176.674 175.900 -0.461 0.000 1.118 322 Y CA 0.684 58.549 58.100 -0.393 0.000 1.248 322 Y CB 1.247 39.638 38.460 -0.115 0.000 1.437 322 Y HN 0.597 nan 8.280 nan 0.000 0.481 323 T N -0.534 113.675 114.554 -0.575 0.000 2.648 323 T HA 0.432 4.781 4.350 -0.002 0.000 0.304 323 T C -1.530 173.115 174.700 -0.092 0.000 1.312 323 T CA -0.922 61.107 62.100 -0.118 0.000 1.023 323 T CB 1.106 70.013 68.868 0.066 0.000 1.612 323 T HN 0.207 nan 8.240 nan 0.000 0.487 324 R N -0.073 120.435 120.500 0.014 0.000 2.705 324 R HA 0.852 5.191 4.340 -0.002 0.000 0.246 324 R C -1.071 175.059 176.300 -0.283 0.000 1.142 324 R CA -0.637 55.377 56.100 -0.144 0.000 1.114 324 R CB 0.832 30.878 30.300 -0.424 0.000 1.256 324 R HN 0.477 nan 8.270 nan 0.000 0.536 325 T N 0.695 115.027 114.554 -0.370 0.000 2.928 325 T HA 0.304 4.653 4.350 -0.002 0.000 0.296 325 T C -1.032 173.550 174.700 -0.197 0.000 1.000 325 T CA -0.679 61.244 62.100 -0.295 0.000 0.989 325 T CB 1.801 70.488 68.868 -0.303 0.000 1.005 325 T HN 0.333 nan 8.240 nan 0.000 0.442 326 V N 4.520 124.319 119.914 -0.190 0.000 2.407 326 V HA 0.578 4.697 4.120 -0.002 0.000 0.278 326 V C 0.198 176.245 176.094 -0.079 0.000 1.037 326 V CA -0.521 61.631 62.300 -0.246 0.000 0.900 326 V CB 1.243 32.671 31.823 -0.658 0.000 0.983 326 V HN 0.766 nan 8.190 nan 0.000 0.459 327 V N 3.205 123.106 119.914 -0.022 0.000 2.680 327 V HA 0.823 4.942 4.120 -0.002 0.000 0.309 327 V C -0.549 175.561 176.094 0.026 0.000 1.052 327 V CA -1.001 61.336 62.300 0.062 0.000 0.908 327 V CB 1.653 33.527 31.823 0.085 0.000 1.001 327 V HN 0.941 nan 8.190 nan 0.000 0.431 328 K N 2.125 122.564 120.400 0.064 0.000 2.400 328 K HA 0.688 5.007 4.320 -0.002 0.000 0.246 328 K C -0.551 176.094 176.600 0.074 0.000 0.995 328 K CA -1.129 55.186 56.287 0.045 0.000 0.840 328 K CB 2.042 34.560 32.500 0.030 0.000 1.293 328 K HN 0.486 nan 8.250 nan 0.000 0.445 329 R N 1.015 121.545 120.500 0.051 0.000 2.543 329 R HA 0.239 4.578 4.340 -0.002 0.000 0.277 329 R C -0.547 175.775 176.300 0.036 0.000 1.074 329 R CA 0.131 56.263 56.100 0.052 0.000 1.076 329 R CB 0.981 31.300 30.300 0.032 0.000 0.993 329 R HN 0.857 nan 8.270 nan 0.000 0.459 330 T N 1.169 115.740 114.554 0.029 0.000 2.930 330 T HA 0.290 4.639 4.350 -0.002 0.000 0.290 330 T C 1.535 176.235 174.700 0.001 0.000 1.052 330 T CA -0.146 61.957 62.100 0.004 0.000 1.017 330 T CB 1.564 70.419 68.868 -0.023 0.000 1.137 330 T HN 0.559 nan 8.240 nan 0.000 0.511 331 E N 0.809 121.006 120.200 -0.005 0.000 2.048 331 E HA -0.094 4.255 4.350 -0.002 0.000 0.202 331 E C 1.680 178.273 176.600 -0.012 0.000 1.021 331 E CA 2.099 58.495 56.400 -0.007 0.000 0.825 331 E CB -1.179 nan 29.700 nan 0.000 0.756 331 E HN 0.809 nan 8.360 nan 0.000 0.454 332 K N 0.229 120.615 120.400 -0.024 0.000 3.129 332 K HA 0.601 4.920 4.320 -0.002 0.000 0.241 332 K C 1.041 177.613 176.600 -0.048 0.000 1.239 332 K CA 0.989 57.256 56.287 -0.034 0.000 1.239 332 K CB -0.726 nan 32.500 nan 0.000 1.347 332 K HN 1.403 nan 8.250 nan 0.000 0.435 333 G N -0.371 108.417 108.800 -0.020 0.000 2.055 333 G HA2 0.173 4.132 3.960 -0.002 0.000 0.160 333 G HA3 0.173 4.132 3.960 -0.002 0.000 0.160 333 G C -0.786 174.162 174.900 0.080 0.000 1.087 333 G CA 0.268 45.373 45.100 0.008 0.000 1.269 333 G HN 1.564 nan 8.290 nan 0.000 0.461 334 Y N -0.653 119.613 120.300 -0.056 0.000 2.609 334 Y HA 0.782 5.331 4.550 -0.002 0.000 0.336 334 Y C -0.520 175.353 175.900 -0.045 0.000 1.129 334 Y CA -0.917 57.152 58.100 -0.053 0.000 1.040 334 Y CB 1.616 40.032 38.460 -0.073 0.000 1.310 334 Y HN 1.484 nan 8.280 nan 0.000 0.460 335 V N -0.684 119.275 119.914 0.075 0.000 2.841 335 V HA 0.698 4.817 4.120 -0.002 0.000 0.310 335 V C -0.400 175.783 176.094 0.149 0.000 1.090 335 V CA -0.979 61.326 62.300 0.008 0.000 0.930 335 V CB 1.319 33.127 31.823 -0.024 0.000 1.014 335 V HN 0.928 nan 8.190 nan 0.000 0.425 336 S N 3.665 119.445 115.700 0.132 0.000 2.564 336 S HA 0.620 5.089 4.470 -0.002 0.000 0.278 336 S C -0.209 174.432 174.600 0.069 0.000 1.333 336 S CA -0.297 57.974 58.200 0.117 0.000 1.048 336 S CB 0.403 63.663 63.200 0.099 0.000 0.900 336 S HN 0.620 nan 8.310 nan 0.000 0.505 337 L N 2.371 123.637 121.223 0.071 0.000 2.307 337 L HA 0.524 4.863 4.340 -0.002 0.000 0.284 337 L C 1.060 178.007 176.870 0.129 0.000 1.023 337 L CA -0.766 54.145 54.840 0.118 0.000 0.810 337 L CB 1.112 43.281 42.059 0.184 0.000 1.231 337 L HN 0.729 nan 8.230 nan 0.000 0.423 338 G N 0.472 109.322 108.800 0.083 0.000 2.594 338 G HA2 0.394 4.353 3.960 -0.002 0.000 0.243 338 G HA3 0.394 4.353 3.960 -0.002 0.000 0.243 338 G C 0.890 175.789 174.900 -0.002 0.000 1.229 338 G CA 0.430 45.551 45.100 0.035 0.000 0.843 338 G HN 1.034 nan 8.290 nan 0.000 0.578 339 G N -0.960 107.798 108.800 -0.069 0.000 2.159 339 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.256 339 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.256 339 G C -0.000 174.654 174.900 -0.410 0.000 0.977 339 G CA 0.879 45.846 45.100 -0.222 0.000 0.652 339 G HN 0.842 nan 8.290 nan 0.000 0.531 340 Y N -0.811 119.462 120.300 -0.044 0.000 2.576 340 Y HA 0.587 5.135 4.550 -0.002 0.000 0.346 340 Y C 1.257 177.084 175.900 -0.121 0.000 1.018 340 Y CA 0.171 58.229 58.100 -0.070 0.000 1.050 340 Y CB 1.439 39.837 38.460 -0.103 0.000 1.280 340 Y HN 1.126 nan 8.280 nan 0.000 0.474 341 G N 1.270 110.109 108.800 0.066 0.000 2.591 341 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.298 341 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.298 341 G C 0.901 175.780 174.900 -0.035 0.000 1.195 341 G CA 0.749 45.813 45.100 -0.059 0.000 0.989 341 G HN 1.165 nan 8.290 nan 0.000 0.551 342 H N 1.548 120.524 119.070 -0.156 0.000 2.551 342 H HA 0.298 4.853 4.556 -0.002 0.000 0.266 342 H C 1.798 177.147 175.328 0.036 0.000 0.977 342 H CA 1.016 56.907 56.048 -0.262 0.000 1.163 342 H CB -0.134 29.160 29.762 -0.781 0.000 1.381 342 H HN 0.860 nan 8.280 nan 0.000 0.581 343 G N 1.377 110.127 108.800 -0.084 0.000 3.782 343 G HA2 0.301 4.260 3.960 -0.002 0.000 0.288 343 G HA3 0.301 4.260 3.960 -0.002 0.000 0.288 343 G C -0.379 174.558 174.900 0.061 0.000 1.300 343 G CA -0.269 44.846 45.100 0.025 0.000 1.261 343 G HN 0.324 nan 8.290 nan 0.000 0.591 344 C N -0.494 118.882 119.300 0.127 0.000 2.407 344 C HA 0.530 4.989 4.460 -0.002 0.000 0.366 344 C C 0.512 175.568 174.990 0.111 0.000 1.213 344 C CA -1.055 58.017 59.018 0.090 0.000 2.011 344 C CB 1.644 29.439 27.740 0.092 0.000 2.306 344 C HN 0.549 nan 8.230 nan 0.000 0.527 345 E N 0.520 120.759 120.200 0.065 0.000 2.392 345 E HA 0.163 4.512 4.350 -0.002 0.000 0.264 345 E C -0.129 176.518 176.600 0.080 0.000 1.024 345 E CA 0.210 56.650 56.400 0.066 0.000 0.903 345 E CB 0.443 30.163 29.700 0.034 0.000 0.963 345 E HN 0.378 nan 8.360 nan 0.000 0.432 346 R N 2.394 122.943 120.500 0.082 0.000 2.623 346 R HA 0.019 4.358 4.340 -0.002 0.000 0.271 346 R C -0.220 176.110 176.300 0.050 0.000 1.043 346 R CA 0.062 56.204 56.100 0.070 0.000 1.083 346 R CB -0.068 30.263 30.300 0.053 0.000 0.974 346 R HN 0.638 nan 8.270 nan 0.000 0.436 347 N N 0.189 118.919 118.700 0.050 0.000 2.667 347 N HA -0.248 4.491 4.740 -0.002 0.000 0.263 347 N C -0.795 174.736 175.510 0.034 0.000 1.038 347 N CA 0.982 54.062 53.050 0.050 0.000 0.749 347 N CB -0.401 38.116 38.487 0.049 0.000 0.892 347 N HN 0.588 nan 8.380 nan 0.000 0.546 348 S N -1.344 114.367 115.700 0.017 0.000 3.888 348 S HA 0.764 5.233 4.470 -0.002 0.000 0.307 348 S C -1.599 172.947 174.600 -0.090 0.000 1.122 348 S CA -0.369 57.802 58.200 -0.049 0.000 1.197 348 S CB 1.535 64.704 63.200 -0.051 0.000 1.533 348 S HN 0.062 nan 8.310 nan 0.000 0.696 349 V N 2.176 121.975 119.914 -0.192 0.000 2.808 349 V HA 0.614 4.733 4.120 -0.002 0.000 0.308 349 V C 0.059 176.068 176.094 -0.142 0.000 1.099 349 V CA -0.198 61.988 62.300 -0.190 0.000 0.920 349 V CB 1.899 33.486 31.823 -0.393 0.000 1.014 349 V HN 1.052 nan 8.190 nan 0.000 0.425 350 S N 4.995 120.661 115.700 -0.056 0.000 2.617 350 S HA 0.350 4.819 4.470 -0.002 0.000 0.259 350 S C 1.149 175.651 174.600 -0.163 0.000 1.301 350 S CA -0.347 57.798 58.200 -0.092 0.000 0.984 350 S CB 0.450 63.645 63.200 -0.008 0.000 0.954 350 S HN 0.591 nan 8.310 nan 0.000 0.572 351 L N 0.230 121.238 121.223 -0.359 0.000 2.353 351 L HA -0.037 4.302 4.340 -0.002 0.000 0.220 351 L C 2.495 179.298 176.870 -0.111 0.000 1.133 351 L CA 1.233 55.870 54.840 -0.338 0.000 0.798 351 L CB -0.840 40.827 42.059 -0.653 0.000 0.922 351 L HN 0.902 nan 8.230 nan 0.000 0.445 352 A N -0.574 122.246 122.820 0.001 0.000 2.307 352 A HA 0.375 4.694 4.320 -0.002 0.000 0.218 352 A C 1.692 179.345 177.584 0.116 0.000 1.228 352 A CA 0.563 52.699 52.037 0.165 0.000 0.857 352 A CB -0.256 18.927 19.000 0.304 0.000 0.897 352 A HN 0.468 nan 8.150 nan 0.000 0.495 353 G N -0.982 107.853 108.800 0.059 0.000 2.148 353 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.254 353 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.254 353 G C 0.026 174.961 174.900 0.059 0.000 0.981 353 G CA 0.471 45.602 45.100 0.052 0.000 0.670 353 G HN 0.460 nan 8.290 nan 0.000 0.528 354 L N 1.754 123.036 121.223 0.098 0.000 2.334 354 L HA 0.488 4.827 4.340 -0.002 0.000 0.277 354 L C -1.505 175.435 176.870 0.116 0.000 1.075 354 L CA -2.396 52.530 54.840 0.143 0.000 0.804 354 L CB 1.180 43.406 42.059 0.278 0.000 1.174 354 L HN -0.087 nan 8.230 nan 0.000 0.438 355 P HA 0.086 nan 4.420 nan 0.000 0.271 355 P C -0.674 176.745 177.300 0.198 0.000 1.218 355 P CA -0.314 62.834 63.100 0.080 0.000 0.780 355 P CB 0.779 32.478 31.700 -0.001 0.000 0.901 356 T N -1.094 113.552 114.554 0.153 0.000 2.925 356 T HA 0.529 4.878 4.350 -0.002 0.000 0.285 356 T C 0.507 175.316 174.700 0.183 0.000 1.021 356 T CA -0.606 61.617 62.100 0.205 0.000 1.042 356 T CB 0.725 69.689 68.868 0.159 0.000 1.037 356 T HN 0.437 nan 8.240 nan 0.000 0.481 357 S N 1.172 116.991 115.700 0.197 0.000 2.652 357 S HA 0.235 4.704 4.470 -0.002 0.000 0.267 357 S C 0.544 175.146 174.600 0.005 0.000 1.201 357 S CA -0.500 57.753 58.200 0.088 0.000 0.996 357 S CB 0.100 63.318 63.200 0.030 0.000 1.054 357 S HN 0.685 nan 8.310 nan 0.000 0.561 358 D N -0.279 120.064 120.400 -0.095 0.000 2.311 358 D HA -0.023 4.616 4.640 -0.002 0.000 0.212 358 D C 0.830 177.039 176.300 -0.151 0.000 0.972 358 D CA 0.985 54.901 54.000 -0.139 0.000 0.887 358 D CB -0.301 40.357 40.800 -0.236 0.000 0.915 358 D HN 0.496 nan 8.370 nan 0.000 0.497 359 F N -0.280 119.448 119.950 -0.369 0.000 2.749 359 F HA 0.298 4.824 4.527 -0.002 0.000 0.300 359 F C 1.636 177.261 175.800 -0.292 0.000 1.103 359 F CA 0.178 57.873 58.000 -0.507 0.000 1.342 359 F CB 0.363 38.636 39.000 -1.212 0.000 1.098 359 F HN 0.034 nan 8.300 nan 0.000 0.586 360 G N -0.204 108.658 108.800 0.103 0.000 2.149 360 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.235 360 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.235 360 G C -0.440 174.729 174.900 0.447 0.000 1.018 360 G CA -0.253 44.987 45.100 0.232 0.000 0.728 360 G HN 0.102 nan 8.290 nan 0.000 0.508 361 W N 0.862 122.268 121.300 0.177 0.000 2.433 361 W HA 0.646 5.305 4.660 -0.002 0.000 0.315 361 W C 0.447 177.104 176.519 0.229 0.000 1.087 361 W CA -2.156 55.296 57.345 0.178 0.000 1.205 361 W CB 0.717 30.285 29.460 0.179 0.000 1.288 361 W HN 0.315 nan 8.180 nan 0.000 0.504 362 E N 2.279 122.734 120.200 0.424 0.000 2.338 362 E HA 0.082 4.431 4.350 -0.002 0.000 0.272 362 E C -0.954 175.952 176.600 0.511 0.000 1.029 362 E CA -0.551 56.081 56.400 0.386 0.000 0.872 362 E CB 0.602 30.465 29.700 0.273 0.000 1.015 362 E HN 0.265 nan 8.360 nan 0.000 0.417 363 F N 5.759 125.947 119.950 0.395 0.000 2.466 363 F HA 0.200 4.726 4.527 -0.002 0.000 0.363 363 F C -0.826 175.250 175.800 0.460 0.000 1.109 363 F CA 0.045 58.314 58.000 0.449 0.000 1.161 363 F CB 0.115 39.318 39.000 0.338 0.000 1.117 363 F HN 0.422 nan 8.300 nan 0.000 0.539 364 F N 9.684 129.684 119.950 0.083 0.000 2.824 364 F HA 0.361 4.887 4.527 -0.002 0.000 0.368 364 F C -2.070 173.747 175.800 0.029 0.000 1.398 364 F CA -1.961 56.114 58.000 0.125 0.000 1.142 364 F CB 0.368 39.494 39.000 0.209 0.000 1.997 364 F HN 0.213 nan 8.300 nan 0.000 0.598 365 P HA -0.222 nan 4.420 nan 0.000 0.218 365 P C 1.251 178.260 177.300 -0.485 0.000 1.148 365 P CA 1.536 64.143 63.100 -0.823 0.000 0.822 365 P CB 0.123 31.258 31.700 -0.941 0.000 0.784 366 E N -0.041 119.792 120.200 -0.612 0.000 2.338 366 E HA -0.070 4.279 4.350 -0.002 0.000 0.197 366 E C 2.162 178.604 176.600 -0.263 0.000 1.007 366 E CA 1.291 57.426 56.400 -0.441 0.000 0.849 366 E CB -1.613 27.802 29.700 -0.476 0.000 0.774 366 E HN 0.238 nan 8.360 nan 0.000 0.506 367 G N 1.732 110.413 108.800 -0.199 0.000 2.448 367 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.219 367 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.219 367 G C 1.515 176.132 174.900 -0.472 0.000 1.127 367 G CA 0.766 45.912 45.100 0.077 0.000 0.766 367 G HN 0.259 nan 8.290 nan 0.000 0.552 368 L N -0.229 120.497 121.223 -0.828 0.000 2.017 368 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 368 L C 2.459 179.189 176.870 -0.233 0.000 1.073 368 L CA 1.771 56.164 54.840 -0.744 0.000 0.745 368 L CB -1.005 40.857 42.059 -0.328 0.000 0.894 368 L HN 0.361 nan 8.230 nan 0.000 0.432 369 Y N 0.471 120.638 120.300 -0.220 0.000 2.128 369 Y HA -0.324 4.225 4.550 -0.002 0.000 0.284 369 Y C 2.452 178.309 175.900 -0.072 0.000 1.154 369 Y CA 2.202 60.223 58.100 -0.131 0.000 1.149 369 Y CB -0.554 37.816 38.460 -0.150 0.000 0.976 369 Y HN 0.509 nan 8.280 nan 0.000 0.505 370 D N -0.491 119.903 120.400 -0.009 0.000 2.127 370 D HA -0.227 4.412 4.640 -0.002 0.000 0.190 370 D C 2.098 178.354 176.300 -0.074 0.000 1.000 370 D CA 2.402 56.390 54.000 -0.020 0.000 0.839 370 D CB -0.457 40.397 40.800 0.089 0.000 0.955 370 D HN 0.250 nan 8.370 nan 0.000 0.446 371 V N 0.171 120.049 119.914 -0.060 0.000 2.307 371 V HA -0.193 3.925 4.120 -0.002 0.000 0.245 371 V C 2.708 178.888 176.094 0.143 0.000 1.045 371 V CA 1.452 63.772 62.300 0.034 0.000 1.024 371 V CB -0.574 31.304 31.823 0.092 0.000 0.651 371 V HN 0.309 nan 8.190 nan 0.000 0.449 372 L N 0.577 121.840 121.223 0.066 0.000 2.042 372 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 372 L C 2.792 179.708 176.870 0.078 0.000 1.076 372 L CA 2.317 57.218 54.840 0.102 0.000 0.749 372 L CB -1.059 41.003 42.059 0.005 0.000 0.893 372 L HN 0.615 nan 8.230 nan 0.000 0.432 373 T N -3.479 110.996 114.554 -0.131 0.000 2.942 373 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 373 T C 1.887 176.592 174.700 0.009 0.000 1.062 373 T CA 0.793 62.819 62.100 -0.124 0.000 1.139 373 T CB -0.091 68.519 68.868 -0.431 0.000 0.883 373 T HN 0.131 nan 8.240 nan 0.000 0.468 374 K N -0.222 120.189 120.400 0.017 0.000 2.097 374 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 374 K C 2.011 178.658 176.600 0.079 0.000 1.050 374 K CA 1.209 57.537 56.287 0.069 0.000 0.938 374 K CB -0.350 32.245 32.500 0.157 0.000 0.718 374 K HN 0.346 nan 8.250 nan 0.000 0.442 375 Y N -0.319 120.094 120.300 0.188 0.000 2.181 375 Y HA -0.262 4.287 4.550 -0.002 0.000 0.288 375 Y C 2.120 177.994 175.900 -0.043 0.000 1.146 375 Y CA 1.287 59.468 58.100 0.134 0.000 1.164 375 Y CB -0.374 38.178 38.460 0.153 0.000 0.982 375 Y HN 0.294 nan 8.280 nan 0.000 0.515 376 W N 1.101 122.396 121.300 -0.008 0.000 2.358 376 W HA -0.253 4.406 4.660 -0.002 0.000 0.303 376 W C 1.293 177.483 176.519 -0.549 0.000 1.208 376 W CA 1.798 59.033 57.345 -0.182 0.000 1.274 376 W CB -0.323 29.065 29.460 -0.120 0.000 1.138 376 W HN 0.117 nan 8.180 nan 0.000 0.515 377 N N 0.466 118.903 118.700 -0.439 0.000 2.331 377 N HA -0.144 4.595 4.740 -0.002 0.000 0.180 377 N C 1.815 176.921 175.510 -0.674 0.000 1.019 377 N CA 1.307 54.016 53.050 -0.568 0.000 0.881 377 N CB -0.629 37.734 38.487 -0.207 0.000 0.972 377 N HN 0.290 nan 8.380 nan 0.000 0.435 378 R N -0.890 119.161 120.500 -0.749 0.000 2.080 378 R HA -0.000 4.339 4.340 -0.002 0.000 0.222 378 R C 0.859 176.664 176.300 -0.826 0.000 1.107 378 R CA 1.175 56.683 56.100 -0.987 0.000 0.980 378 R CB 0.130 29.393 30.300 -1.730 0.000 0.879 378 R HN 0.176 nan 8.270 nan 0.000 0.439 379 Y N -2.105 117.937 120.300 -0.430 0.000 2.512 379 Y HA 0.231 4.780 4.550 -0.002 0.000 0.268 379 Y C -0.148 175.592 175.900 -0.268 0.000 1.102 379 Y CA -0.195 57.751 58.100 -0.257 0.000 1.261 379 Y CB 0.208 38.578 38.460 -0.151 0.000 1.250 379 Y HN 0.124 nan 8.280 nan 0.000 0.506 380 H N -0.489 118.302 119.070 -0.466 0.000 2.791 380 H HA -0.155 4.400 4.556 -0.002 0.000 0.302 380 H C -0.794 174.328 175.328 -0.343 0.000 1.198 380 H CA 0.458 55.944 56.048 -0.938 0.000 1.145 380 H CB -2.173 27.080 29.762 -0.849 0.000 1.385 380 H HN 0.174 nan 8.280 nan 0.000 0.409 381 L N 1.324 122.568 121.223 0.035 0.000 2.295 381 L HA 0.299 4.637 4.340 -0.002 0.000 0.285 381 L C 0.954 178.065 176.870 0.402 0.000 1.035 381 L CA -1.315 53.646 54.840 0.202 0.000 0.806 381 L CB 0.521 42.626 42.059 0.077 0.000 1.214 381 L HN 0.265 nan 8.230 nan 0.000 0.426 382 Y N 2.735 123.287 120.300 0.421 0.000 2.607 382 Y HA 0.383 4.932 4.550 -0.002 0.000 0.348 382 Y C 0.007 176.035 175.900 0.213 0.000 1.261 382 Y CA -0.935 57.349 58.100 0.307 0.000 1.480 382 Y CB 0.373 38.911 38.460 0.129 0.000 1.358 382 Y HN 0.536 nan 8.280 nan 0.000 0.630 383 M N 1.494 121.196 119.600 0.170 0.000 2.618 383 M HA 0.592 5.071 4.480 -0.002 0.000 0.281 383 M C -2.364 173.884 176.300 -0.087 0.000 1.267 383 M CA -1.042 54.312 55.300 0.089 0.000 0.845 383 M CB 2.412 35.074 32.600 0.103 0.000 1.732 383 M HN 0.722 nan 8.290 nan 0.000 0.461 384 Y N -0.224 120.155 120.300 0.131 0.000 2.462 384 Y HA 0.570 5.119 4.550 -0.002 0.000 0.346 384 Y C -0.395 175.565 175.900 0.101 0.000 0.976 384 Y CA -0.869 57.251 58.100 0.033 0.000 1.044 384 Y CB 2.413 40.824 38.460 -0.082 0.000 1.230 384 Y HN 0.479 nan 8.280 nan 0.000 0.455 385 V N 3.100 123.168 119.914 0.257 0.000 2.387 385 V HA 0.055 4.174 4.120 -0.002 0.000 0.260 385 V C 0.652 176.817 176.094 0.119 0.000 1.054 385 V CA 0.354 62.775 62.300 0.202 0.000 0.967 385 V CB 0.205 32.180 31.823 0.253 0.000 1.036 385 V HN 1.066 nan 8.190 nan 0.000 0.481 386 T N 1.359 116.005 114.554 0.154 0.000 3.054 386 T HA 0.230 4.579 4.350 -0.002 0.000 0.259 386 T C 0.432 175.207 174.700 0.125 0.000 1.092 386 T CA 0.175 62.360 62.100 0.142 0.000 1.121 386 T CB 0.358 69.358 68.868 0.219 0.000 0.912 386 T HN 0.634 nan 8.240 nan 0.000 0.489 387 E N 0.905 121.150 120.200 0.074 0.000 2.321 387 E HA 0.480 4.829 4.350 -0.002 0.000 0.278 387 E C -1.478 174.983 176.600 -0.231 0.000 0.902 387 E CA -0.761 55.656 56.400 0.029 0.000 0.758 387 E CB 1.898 31.679 29.700 0.134 0.000 1.213 387 E HN 0.197 nan 8.360 nan 0.000 0.426 388 N N 1.819 120.314 118.700 -0.343 0.000 2.666 388 N HA 0.475 5.214 4.740 -0.002 0.000 0.260 388 N C -1.382 173.971 175.510 -0.261 0.000 1.077 388 N CA -0.159 52.649 53.050 -0.404 0.000 1.026 388 N CB 1.994 40.487 38.487 0.010 0.000 1.653 388 N HN 0.672 nan 8.380 nan 0.000 0.533 389 G N 1.706 110.431 108.800 -0.125 0.000 2.430 389 G HA2 0.475 4.434 3.960 -0.002 0.000 0.300 389 G HA3 0.475 4.434 3.960 -0.002 0.000 0.300 389 G C -2.042 172.908 174.900 0.084 0.000 1.330 389 G CA -0.593 44.505 45.100 -0.004 0.000 0.813 389 G HN 0.553 nan 8.290 nan 0.000 0.487 390 I N -0.245 120.343 120.570 0.030 0.000 2.692 390 I HA 0.666 4.835 4.170 -0.002 0.000 0.293 390 I C -0.062 175.629 176.117 -0.710 0.000 1.200 390 I CA -1.137 59.963 61.300 -0.333 0.000 1.036 390 I CB 1.992 39.633 38.000 -0.598 0.000 1.258 390 I HN 0.995 nan 8.210 nan 0.000 0.421 391 A N 4.678 126.813 122.820 -1.141 0.000 2.395 391 A HA 0.468 4.787 4.320 -0.002 0.000 0.286 391 A C -0.624 176.668 177.584 -0.487 0.000 1.193 391 A CA 0.291 51.649 52.037 -1.132 0.000 0.852 391 A CB -0.166 18.197 19.000 -1.061 0.000 1.118 391 A HN 0.619 nan 8.150 nan 0.000 0.524 392 D N 2.109 122.302 120.400 -0.345 0.000 2.491 392 D HA 0.075 4.714 4.640 -0.002 0.000 0.232 392 D C 0.072 176.269 176.300 -0.171 0.000 1.334 392 D CA -0.333 53.552 54.000 -0.193 0.000 0.909 392 D CB 0.687 41.425 40.800 -0.103 0.000 1.513 392 D HN 0.401 nan 8.370 nan 0.000 0.514 393 D N 1.851 122.143 120.400 -0.179 0.000 2.149 393 D HA -0.008 4.631 4.640 -0.002 0.000 0.201 393 D C 1.744 177.917 176.300 -0.212 0.000 0.972 393 D CA 1.337 55.244 54.000 -0.156 0.000 0.835 393 D CB 0.347 41.070 40.800 -0.128 0.000 0.966 393 D HN 0.376 nan 8.370 nan 0.000 0.476 394 A N -0.161 122.454 122.820 -0.340 0.000 2.119 394 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 394 A C 0.978 178.247 177.584 -0.525 0.000 1.152 394 A CA 1.280 52.958 52.037 -0.598 0.000 0.708 394 A CB -0.157 18.089 19.000 -1.256 0.000 0.805 394 A HN 0.255 nan 8.150 nan 0.000 0.460 395 D N -4.301 115.918 120.400 -0.302 0.000 3.017 395 D HA -0.193 4.446 4.640 -0.002 0.000 0.220 395 D C 0.194 176.518 176.300 0.040 0.000 1.141 395 D CA 0.957 54.900 54.000 -0.095 0.000 0.848 395 D CB -1.716 39.060 40.800 -0.041 0.000 1.102 395 D HN 0.479 nan 8.370 nan 0.000 0.427 396 Y N 0.056 120.412 120.300 0.093 0.000 2.184 396 Y HA 0.000 4.549 4.550 -0.002 0.000 0.290 396 Y C 2.575 178.609 175.900 0.222 0.000 1.129 396 Y CA 1.591 59.768 58.100 0.128 0.000 1.144 396 Y CB -0.421 38.091 38.460 0.086 0.000 0.995 396 Y HN 0.307 nan 8.280 nan 0.000 0.513 397 Q N -0.905 119.121 119.800 0.377 0.000 2.391 397 Q HA 0.030 4.369 4.340 -0.002 0.000 0.211 397 Q C 2.230 178.535 176.000 0.508 0.000 0.908 397 Q CA -0.004 56.051 55.803 0.419 0.000 0.920 397 Q CB 0.106 29.050 28.738 0.343 0.000 1.056 397 Q HN 0.346 nan 8.270 nan 0.000 0.523 398 R N 1.243 121.950 120.500 0.345 0.000 2.096 398 R HA -0.144 4.195 4.340 -0.002 0.000 0.240 398 R C -0.828 175.669 176.300 0.327 0.000 1.139 398 R CA 1.633 57.929 56.100 0.326 0.000 0.952 398 R CB -0.775 29.633 30.300 0.180 0.000 0.854 398 R HN 0.121 nan 8.270 nan 0.000 0.436 399 P HA -0.171 nan 4.420 nan 0.000 0.216 399 P C 0.535 177.879 177.300 0.073 0.000 1.153 399 P CA 1.513 64.645 63.100 0.054 0.000 0.858 399 P CB -0.143 31.505 31.700 -0.086 0.000 0.789 400 Y N -2.859 117.572 120.300 0.219 0.000 2.200 400 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 400 Y C 2.609 178.804 175.900 0.492 0.000 1.137 400 Y CA 1.264 59.522 58.100 0.263 0.000 1.163 400 Y CB -1.339 37.234 38.460 0.189 0.000 0.988 400 Y HN -0.073 nan 8.280 nan 0.000 0.518 401 Y N 0.150 120.883 120.300 0.722 0.000 2.097 401 Y HA -0.301 4.248 4.550 -0.002 0.000 0.282 401 Y C 2.397 178.603 175.900 0.510 0.000 1.152 401 Y CA 1.491 59.983 58.100 0.654 0.000 1.136 401 Y CB -0.671 38.140 38.460 0.584 0.000 0.975 401 Y HN 0.143 nan 8.280 nan 0.000 0.498 402 L N -0.635 120.914 121.223 0.542 0.000 1.970 402 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 402 L C 2.295 179.250 176.870 0.141 0.000 1.071 402 L CA 1.944 56.954 54.840 0.283 0.000 0.751 402 L CB -1.091 40.968 42.059 -0.000 0.000 0.889 402 L HN 0.131 nan 8.230 nan 0.000 0.432 403 V N -0.795 119.184 119.914 0.109 0.000 2.343 403 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 403 V C 2.571 178.717 176.094 0.088 0.000 1.051 403 V CA 1.844 64.180 62.300 0.061 0.000 1.036 403 V CB -0.821 31.004 31.823 0.003 0.000 0.654 403 V HN 0.517 nan 8.190 nan 0.000 0.451 404 S N -0.792 114.980 115.700 0.119 0.000 2.356 404 S HA -0.234 4.235 4.470 -0.002 0.000 0.223 404 S C 1.875 176.442 174.600 -0.055 0.000 1.032 404 S CA 1.892 60.109 58.200 0.029 0.000 1.005 404 S CB -0.397 62.819 63.200 0.026 0.000 0.867 404 S HN 0.741 nan 8.310 nan 0.000 0.449 405 H N 0.216 119.268 119.070 -0.031 0.000 2.428 405 H HA 0.107 4.662 4.556 -0.002 0.000 0.296 405 H C 2.051 177.398 175.328 0.032 0.000 1.062 405 H CA 1.046 57.093 56.048 -0.001 0.000 1.350 405 H CB -0.289 29.506 29.762 0.054 0.000 1.403 405 H HN 0.123 nan 8.280 nan 0.000 0.533 406 V N 0.559 120.496 119.914 0.039 0.000 2.343 406 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 406 V C 2.060 178.295 176.094 0.235 0.000 1.051 406 V CA 2.007 64.307 62.300 0.000 0.000 1.036 406 V CB -0.670 31.115 31.823 -0.062 0.000 0.654 406 V HN 0.504 nan 8.190 nan 0.000 0.451 407 Y N 1.200 121.502 120.300 0.004 0.000 2.165 407 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 407 Y C 2.628 178.466 175.900 -0.103 0.000 1.155 407 Y CA 1.828 59.824 58.100 -0.174 0.000 1.164 407 Y CB -0.257 37.981 38.460 -0.369 0.000 0.978 407 Y HN 0.223 nan 8.280 nan 0.000 0.513 408 Q N -0.069 119.614 119.800 -0.195 0.000 2.170 408 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 408 Q C 2.486 178.460 176.000 -0.045 0.000 0.976 408 Q CA 1.633 57.309 55.803 -0.211 0.000 0.858 408 Q CB -0.710 27.985 28.738 -0.071 0.000 0.907 408 Q HN 0.530 nan 8.270 nan 0.000 0.433 409 V N 0.584 120.552 119.914 0.090 0.000 2.379 409 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 409 V C 2.402 178.544 176.094 0.080 0.000 1.044 409 V CA 1.713 64.123 62.300 0.184 0.000 1.036 409 V CB -0.829 31.216 31.823 0.369 0.000 0.664 409 V HN 0.450 nan 8.190 nan 0.000 0.453 410 H N 0.664 119.679 119.070 -0.091 0.000 2.352 410 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 410 H C 2.613 177.695 175.328 -0.410 0.000 1.097 410 H CA 1.907 57.651 56.048 -0.507 0.000 1.311 410 H CB 0.067 29.389 29.762 -0.732 0.000 1.377 410 H HN 0.225 nan 8.280 nan 0.000 0.504 411 R N 0.132 120.421 120.500 -0.351 0.000 2.083 411 R HA -0.110 4.229 4.340 -0.002 0.000 0.237 411 R C 2.488 178.782 176.300 -0.010 0.000 1.137 411 R CA 1.133 57.048 56.100 -0.308 0.000 0.951 411 R CB -0.502 29.473 30.300 -0.541 0.000 0.851 411 R HN 0.378 nan 8.270 nan 0.000 0.434 412 A N 1.111 123.981 122.820 0.084 0.000 1.877 412 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 412 A C 2.233 179.735 177.584 -0.137 0.000 1.186 412 A CA 1.183 53.226 52.037 0.009 0.000 0.620 412 A CB -0.522 18.440 19.000 -0.064 0.000 0.822 412 A HN 0.222 nan 8.150 nan 0.000 0.443 413 I N -0.033 120.424 120.570 -0.187 0.000 2.118 413 I HA -0.333 3.836 4.170 -0.002 0.000 0.241 413 I C 2.512 178.468 176.117 -0.269 0.000 1.070 413 I CA 1.627 62.772 61.300 -0.259 0.000 1.327 413 I CB -0.550 37.270 38.000 -0.299 0.000 1.034 413 I HN 0.440 nan 8.210 nan 0.000 0.405 414 N N 0.825 119.345 118.700 -0.300 0.000 2.094 414 N HA -0.188 4.550 4.740 -0.002 0.000 0.191 414 N C 1.820 177.260 175.510 -0.117 0.000 1.023 414 N CA 2.014 54.926 53.050 -0.229 0.000 0.857 414 N CB -0.026 38.323 38.487 -0.230 0.000 1.013 414 N HN 0.403 nan 8.380 nan 0.000 0.426 415 S N -1.052 114.612 115.700 -0.061 0.000 2.603 415 S HA 0.179 4.648 4.470 -0.002 0.000 0.229 415 S C 1.339 175.909 174.600 -0.051 0.000 0.972 415 S CA 0.871 59.072 58.200 0.002 0.000 0.935 415 S CB 0.215 63.488 63.200 0.122 0.000 0.769 415 S HN 0.495 nan 8.310 nan 0.000 0.536 416 G N 0.395 109.109 108.800 -0.143 0.000 2.238 416 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.217 416 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.217 416 G C 0.269 174.837 174.900 -0.554 0.000 0.996 416 G CA -0.239 44.748 45.100 -0.190 0.000 0.632 416 G HN 1.326 nan 8.290 nan 0.000 0.503 417 A N 0.687 123.058 122.820 -0.749 0.000 2.524 417 A HA 0.461 4.780 4.320 -0.002 0.000 0.250 417 A C 0.252 177.227 177.584 -1.015 0.000 1.078 417 A CA 0.669 51.916 52.037 -1.316 0.000 0.761 417 A CB 0.264 18.902 19.000 -0.603 0.000 1.012 417 A HN 0.321 nan 8.150 nan 0.000 0.500 418 D N 2.488 122.029 120.400 -1.432 0.000 2.359 418 D HA 0.367 5.006 4.640 -0.002 0.000 0.250 418 D C -0.797 175.364 176.300 -0.230 0.000 1.264 418 D CA 0.392 54.035 54.000 -0.594 0.000 0.911 418 D CB 0.326 40.922 40.800 -0.339 0.000 1.056 418 D HN 0.144 nan 8.370 nan 0.000 0.499 419 V N 5.757 125.592 119.914 -0.132 0.000 2.525 419 V HA 0.380 4.499 4.120 -0.002 0.000 0.299 419 V C 1.008 177.103 176.094 0.002 0.000 1.034 419 V CA -0.760 61.529 62.300 -0.018 0.000 0.863 419 V CB 1.857 33.748 31.823 0.112 0.000 0.999 419 V HN 0.429 nan 8.190 nan 0.000 0.423 420 R N 2.532 122.791 120.500 -0.402 0.000 2.437 420 R HA 0.518 4.857 4.340 -0.002 0.000 0.257 420 R C 0.659 176.354 176.300 -1.009 0.000 0.927 420 R CA 0.353 56.079 56.100 -0.624 0.000 1.078 420 R CB 1.488 31.326 30.300 -0.769 0.000 1.161 420 R HN 0.804 nan 8.270 nan 0.000 0.529 421 G N 0.240 108.433 108.800 -1.011 0.000 2.576 421 G HA2 0.319 4.278 3.960 -0.002 0.000 0.290 421 G HA3 0.319 4.278 3.960 -0.002 0.000 0.290 421 G C -2.368 172.285 174.900 -0.412 0.000 1.442 421 G CA -0.562 43.892 45.100 -1.077 0.000 0.792 421 G HN 0.077 nan 8.290 nan 0.000 0.491 422 Y N 0.261 120.338 120.300 -0.371 0.000 2.373 422 Y HA 0.747 5.296 4.550 -0.002 0.000 0.336 422 Y C -1.582 174.465 175.900 0.246 0.000 0.979 422 Y CA -1.126 57.043 58.100 0.115 0.000 1.080 422 Y CB 1.828 40.475 38.460 0.312 0.000 1.190 422 Y HN 0.412 nan 8.280 nan 0.000 0.446 423 L N 6.773 127.840 121.223 -0.260 0.000 2.377 423 L HA 0.322 4.661 4.340 -0.002 0.000 0.270 423 L C -0.672 176.105 176.870 -0.155 0.000 0.991 423 L CA -0.615 54.202 54.840 -0.038 0.000 0.851 423 L CB 1.057 43.124 42.059 0.013 0.000 1.218 423 L HN 0.704 nan 8.230 nan 0.000 0.420 424 H N 2.777 121.827 119.070 -0.035 0.000 2.815 424 H HA 0.060 4.615 4.556 -0.002 0.000 0.350 424 H C -1.017 174.443 175.328 0.219 0.000 1.080 424 H CA 0.348 56.416 56.048 0.032 0.000 1.433 424 H CB 0.732 30.549 29.762 0.092 0.000 1.432 424 H HN 0.566 nan 8.280 nan 0.000 0.592 425 W N 6.443 127.587 121.300 -0.260 0.000 2.311 425 W HA 0.401 5.060 4.660 -0.001 0.000 0.317 425 W C -0.907 175.608 176.519 -0.008 0.000 1.065 425 W CA -0.221 57.102 57.345 -0.036 0.000 1.364 425 W CB 0.916 30.414 29.460 0.065 0.000 1.233 425 W HN 0.520 nan 8.180 nan 0.000 0.409 426 S N 3.653 119.287 115.700 -0.111 0.000 2.794 426 S HA 0.305 4.774 4.470 -0.002 0.000 0.299 426 S C 0.319 174.888 174.600 -0.052 0.000 1.179 426 S CA -0.651 57.353 58.200 -0.327 0.000 0.838 426 S CB 1.154 63.738 63.200 -1.026 0.000 1.206 426 S HN 0.446 nan 8.310 nan 0.000 0.523 427 L N 2.042 123.184 121.223 -0.135 0.000 2.046 427 L HA 0.396 4.734 4.340 -0.002 0.000 0.208 427 L C 0.626 177.299 176.870 -0.328 0.000 1.077 427 L CA 2.381 56.989 54.840 -0.387 0.000 0.747 427 L CB -0.759 40.676 42.059 -1.040 0.000 0.896 427 L HN 0.739 nan 8.230 nan 0.000 0.432 428 A N -1.874 120.792 122.820 -0.256 0.000 2.527 428 A HA 0.535 4.854 4.320 -0.002 0.000 0.293 428 A C -1.100 176.439 177.584 -0.075 0.000 1.117 428 A CA -0.843 51.058 52.037 -0.228 0.000 0.723 428 A CB 0.507 19.274 19.000 -0.388 0.000 1.313 428 A HN 0.113 nan 8.150 nan 0.000 0.411 429 D N 1.684 122.067 120.400 -0.028 0.000 2.400 429 D HA 0.275 4.914 4.640 -0.002 0.000 0.238 429 D C 0.011 176.451 176.300 0.233 0.000 1.157 429 D CA 0.704 54.776 54.000 0.119 0.000 0.889 429 D CB 0.481 41.343 40.800 0.104 0.000 1.199 429 D HN 0.662 nan 8.370 nan 0.000 0.436 430 N N -0.076 118.834 118.700 0.351 0.000 3.344 430 N HA 0.076 4.815 4.740 -0.002 0.000 0.296 430 N C -1.323 174.414 175.510 0.379 0.000 1.571 430 N CA -0.714 52.570 53.050 0.391 0.000 0.844 430 N CB 0.776 39.378 38.487 0.193 0.000 1.718 430 N HN 0.279 nan 8.380 nan 0.000 0.589 431 Y N 1.013 121.324 120.300 0.019 0.000 2.486 431 Y HA 0.205 4.754 4.550 -0.002 0.000 0.348 431 Y C 0.145 175.775 175.900 -0.449 0.000 1.000 431 Y CA -0.221 57.644 58.100 -0.391 0.000 1.253 431 Y CB 0.558 38.646 38.460 -0.619 0.000 1.140 431 Y HN 0.640 nan 8.280 nan 0.000 0.526 432 E N 6.814 126.629 120.200 -0.643 0.000 2.232 432 E HA 0.198 4.547 4.350 -0.002 0.000 0.296 432 E C -0.626 175.751 176.600 -0.372 0.000 1.372 432 E CA -0.024 56.151 56.400 -0.375 0.000 1.527 432 E CB -0.511 29.179 29.700 -0.015 0.000 1.424 432 E HN 0.758 nan 8.360 nan 0.000 0.485 433 W N 0.894 121.874 121.300 -0.534 0.000 2.245 433 W HA -0.467 4.193 4.660 -0.002 0.000 0.286 433 W C 1.744 178.200 176.519 -0.105 0.000 1.350 433 W CA 0.815 57.962 57.345 -0.330 0.000 1.307 433 W CB -1.657 27.682 29.460 -0.202 0.000 0.894 433 W HN 0.324 nan 8.180 nan 0.000 0.518 434 A N -0.290 122.888 122.820 0.597 0.000 2.121 434 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 434 A C 1.707 179.425 177.584 0.224 0.000 1.154 434 A CA 2.094 54.425 52.037 0.490 0.000 0.679 434 A CB -0.835 18.542 19.000 0.628 0.000 0.795 434 A HN 0.438 nan 8.150 nan 0.000 0.458 435 S N -1.159 114.637 115.700 0.160 0.000 2.470 435 S HA 0.391 4.860 4.470 -0.002 0.000 0.225 435 S C 1.309 175.807 174.600 -0.171 0.000 1.006 435 S CA 0.689 58.904 58.200 0.026 0.000 0.934 435 S CB -0.309 62.898 63.200 0.012 0.000 0.778 435 S HN 1.579 nan 8.310 nan 0.000 0.517 436 G N 1.267 109.812 108.800 -0.425 0.000 2.584 436 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.229 436 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.229 436 G C 0.145 174.706 174.900 -0.565 0.000 1.320 436 G CA -0.138 44.560 45.100 -0.670 0.000 0.891 436 G HN 0.225 nan 8.290 nan 0.000 0.573 437 F N 1.982 121.819 119.950 -0.188 0.000 2.502 437 F HA 0.067 4.593 4.527 -0.002 0.000 0.298 437 F C 3.015 178.766 175.800 -0.082 0.000 1.111 437 F CA 1.719 59.620 58.000 -0.165 0.000 1.445 437 F CB -0.330 38.452 39.000 -0.364 0.000 1.081 437 F HN 0.578 nan 8.300 nan 0.000 0.558 438 S N -0.726 114.989 115.700 0.026 0.000 2.442 438 S HA -0.103 4.366 4.470 -0.002 0.000 0.236 438 S C 1.091 175.627 174.600 -0.106 0.000 1.007 438 S CA 0.629 58.813 58.200 -0.026 0.000 0.965 438 S CB -0.390 62.768 63.200 -0.069 0.000 0.773 438 S HN 0.071 nan 8.310 nan 0.000 0.504 439 M N 2.747 122.244 119.600 -0.172 0.000 2.094 439 M HA 0.373 4.852 4.480 -0.002 0.000 0.348 439 M C -0.421 175.865 176.300 -0.024 0.000 1.267 439 M CA 0.288 55.420 55.300 -0.279 0.000 1.125 439 M CB 0.412 32.678 32.600 -0.558 0.000 1.527 439 M HN 0.206 nan 8.290 nan 0.000 0.447 440 R N 2.425 122.867 120.500 -0.098 0.000 2.239 440 R HA 0.336 4.675 4.340 -0.002 0.000 0.332 440 R C -0.183 176.109 176.300 -0.012 0.000 0.988 440 R CA -0.146 55.975 56.100 0.036 0.000 0.859 440 R CB 0.735 31.045 30.300 0.017 0.000 1.148 440 R HN 0.489 nan 8.270 nan 0.000 0.482 441 F N 0.380 120.389 119.950 0.097 0.000 2.695 441 F HA 0.244 4.770 4.527 -0.002 0.000 0.303 441 F C 1.570 177.425 175.800 0.091 0.000 1.091 441 F CA -0.333 57.759 58.000 0.153 0.000 1.300 441 F CB 0.879 40.116 39.000 0.395 0.000 1.071 441 F HN 0.539 nan 8.300 nan 0.000 0.578 442 G N 0.113 109.013 108.800 0.166 0.000 2.444 442 G HA2 0.334 4.293 3.960 -0.002 0.000 0.268 442 G HA3 0.334 4.293 3.960 -0.002 0.000 0.268 442 G C 0.920 175.842 174.900 0.038 0.000 1.203 442 G CA -0.453 44.681 45.100 0.057 0.000 0.835 442 G HN 0.228 nan 8.290 nan 0.000 0.543 443 L N 0.639 121.870 121.223 0.012 0.000 2.079 443 L HA -0.001 4.338 4.340 -0.002 0.000 0.210 443 L C 0.957 177.715 176.870 -0.187 0.000 1.081 443 L CA 0.953 55.738 54.840 -0.092 0.000 0.752 443 L CB -0.465 41.507 42.059 -0.145 0.000 0.896 443 L HN 0.301 nan 8.230 nan 0.000 0.433 444 L N -0.053 121.027 121.223 -0.239 0.000 2.317 444 L HA 0.325 4.664 4.340 -0.002 0.000 0.281 444 L C 0.098 176.882 176.870 -0.143 0.000 1.024 444 L CA -0.467 54.225 54.840 -0.246 0.000 0.810 444 L CB 1.526 43.346 42.059 -0.398 0.000 1.240 444 L HN -0.063 nan 8.230 nan 0.000 0.427 445 K N 2.191 122.557 120.400 -0.058 0.000 2.276 445 K HA 0.407 4.725 4.320 -0.002 0.000 0.283 445 K C -1.002 175.564 176.600 -0.057 0.000 1.044 445 K CA -0.503 55.756 56.287 -0.045 0.000 0.944 445 K CB 1.318 33.801 32.500 -0.029 0.000 1.012 445 K HN 0.360 nan 8.250 nan 0.000 0.472 446 V N 4.130 123.924 119.914 -0.199 0.000 2.383 446 V HA 0.038 4.157 4.120 -0.002 0.000 0.275 446 V C -0.056 175.803 176.094 -0.393 0.000 1.036 446 V CA -0.729 61.343 62.300 -0.382 0.000 0.889 446 V CB 1.263 32.642 31.823 -0.741 0.000 0.985 446 V HN 0.762 nan 8.190 nan 0.000 0.459 447 D N 3.446 123.736 120.400 -0.184 0.000 2.336 447 D HA 0.149 4.788 4.640 -0.002 0.000 0.249 447 D C 0.368 176.540 176.300 -0.214 0.000 1.213 447 D CA -0.051 53.875 54.000 -0.123 0.000 0.870 447 D CB 0.826 41.668 40.800 0.071 0.000 1.076 447 D HN 0.505 nan 8.370 nan 0.000 0.483 448 Y N 2.504 122.748 120.300 -0.094 0.000 2.571 448 Y HA -0.012 4.537 4.550 -0.001 0.000 0.294 448 Y C 1.880 177.712 175.900 -0.113 0.000 1.141 448 Y CA 0.538 58.537 58.100 -0.169 0.000 1.308 448 Y CB -0.160 38.081 38.460 -0.365 0.000 1.002 448 Y HN 0.486 nan 8.280 nan 0.000 0.551 449 N N -0.972 117.753 118.700 0.043 0.000 2.148 449 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 449 N C 1.798 177.320 175.510 0.020 0.000 1.031 449 N CA 1.734 54.801 53.050 0.028 0.000 0.848 449 N CB -0.146 38.354 38.487 0.022 0.000 1.005 449 N HN 0.281 nan 8.380 nan 0.000 0.427 450 T N -2.093 112.469 114.554 0.014 0.000 3.037 450 T HA 0.198 4.547 4.350 -0.002 0.000 0.251 450 T C 0.582 175.280 174.700 -0.002 0.000 1.079 450 T CA 0.090 62.197 62.100 0.011 0.000 1.067 450 T CB 0.312 69.192 68.868 0.020 0.000 0.948 450 T HN -0.071 nan 8.240 nan 0.000 0.496 451 K N 0.071 120.459 120.400 -0.020 0.000 3.500 451 K HA -0.138 4.181 4.320 -0.002 0.000 0.313 451 K C 0.060 176.622 176.600 -0.064 0.000 1.338 451 K CA 0.568 56.834 56.287 -0.034 0.000 0.963 451 K CB -1.985 30.533 32.500 0.030 0.000 1.267 451 K HN 0.566 nan 8.250 nan 0.000 0.448 452 R N 0.704 121.162 120.500 -0.070 0.000 2.537 452 R HA 0.255 4.594 4.340 -0.002 0.000 0.280 452 R C 0.632 176.813 176.300 -0.199 0.000 1.058 452 R CA 0.019 56.024 56.100 -0.157 0.000 1.057 452 R CB 0.320 30.513 30.300 -0.178 0.000 0.973 452 R HN 0.071 nan 8.270 nan 0.000 0.438 453 L N 3.642 124.676 121.223 -0.315 0.000 2.343 453 L HA 0.443 4.782 4.340 -0.002 0.000 0.275 453 L C -0.756 175.899 176.870 -0.359 0.000 1.056 453 L CA -0.689 53.983 54.840 -0.281 0.000 0.804 453 L CB 0.798 42.651 42.059 -0.343 0.000 1.203 453 L HN 0.507 nan 8.230 nan 0.000 0.440 454 Y N -0.669 119.592 120.300 -0.065 0.000 2.477 454 Y HA 0.304 4.853 4.550 -0.001 0.000 0.347 454 Y C -0.873 175.083 175.900 0.092 0.000 0.981 454 Y CA -0.577 57.551 58.100 0.047 0.000 1.033 454 Y CB 1.790 40.248 38.460 -0.002 0.000 1.245 454 Y HN 0.406 nan 8.280 nan 0.000 0.455 455 W N 4.191 125.519 121.300 0.047 0.000 2.437 455 W HA 0.466 5.125 4.660 -0.001 0.000 0.312 455 W C 0.209 176.745 176.519 0.028 0.000 1.242 455 W CA -0.868 56.482 57.345 0.008 0.000 1.340 455 W CB 0.328 29.781 29.460 -0.011 0.000 1.327 455 W HN 0.280 nan 8.180 nan 0.000 0.476 456 R N 4.585 125.160 120.500 0.126 0.000 2.594 456 R HA 0.057 4.396 4.340 -0.002 0.000 0.272 456 R C -1.256 175.116 176.300 0.120 0.000 1.074 456 R CA -1.199 54.952 56.100 0.085 0.000 1.105 456 R CB 0.118 30.427 30.300 0.015 0.000 1.008 456 R HN 0.180 nan 8.270 nan 0.000 0.472 457 P HA -0.214 nan 4.420 nan 0.000 0.218 457 P C 0.853 178.211 177.300 0.098 0.000 1.150 457 P CA 1.469 64.635 63.100 0.110 0.000 0.841 457 P CB 0.220 31.971 31.700 0.084 0.000 0.784 458 S N -1.186 114.552 115.700 0.063 0.000 2.419 458 S HA -0.165 4.304 4.470 -0.002 0.000 0.235 458 S C 1.930 176.548 174.600 0.030 0.000 1.019 458 S CA 1.285 59.504 58.200 0.031 0.000 0.982 458 S CB -0.817 62.387 63.200 0.007 0.000 0.789 458 S HN 0.179 nan 8.310 nan 0.000 0.490 459 A N 1.240 124.077 122.820 0.027 0.000 1.897 459 A HA 0.057 4.376 4.320 -0.002 0.000 0.215 459 A C 2.045 179.725 177.584 0.161 0.000 1.181 459 A CA 0.939 52.941 52.037 -0.058 0.000 0.620 459 A CB -0.613 18.165 19.000 -0.370 0.000 0.821 459 A HN 0.460 nan 8.150 nan 0.000 0.443 460 L N -0.438 120.982 121.223 0.328 0.000 2.042 460 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 460 L C 2.512 179.495 176.870 0.188 0.000 1.076 460 L CA 1.148 56.181 54.840 0.323 0.000 0.749 460 L CB -0.693 41.504 42.059 0.229 0.000 0.893 460 L HN 0.234 nan 8.230 nan 0.000 0.432 461 V N -1.158 118.835 119.914 0.133 0.000 2.295 461 V HA -0.330 3.789 4.120 -0.002 0.000 0.246 461 V C 2.289 178.457 176.094 0.123 0.000 1.049 461 V CA 1.799 64.152 62.300 0.088 0.000 1.024 461 V CB -0.677 31.169 31.823 0.039 0.000 0.648 461 V HN 0.351 nan 8.190 nan 0.000 0.447 462 Y N 1.020 121.293 120.300 -0.044 0.000 2.181 462 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 462 Y C 2.778 178.646 175.900 -0.054 0.000 1.146 462 Y CA 1.796 59.845 58.100 -0.086 0.000 1.164 462 Y CB -0.566 37.828 38.460 -0.110 0.000 0.982 462 Y HN 0.110 nan 8.280 nan 0.000 0.515 463 R N 0.348 120.895 120.500 0.079 0.000 2.096 463 R HA -0.193 4.146 4.340 -0.002 0.000 0.240 463 R C 1.948 178.248 176.300 0.000 0.000 1.139 463 R CA 1.891 58.021 56.100 0.050 0.000 0.952 463 R CB -0.130 30.314 30.300 0.240 0.000 0.854 463 R HN 0.301 nan 8.270 nan 0.000 0.436 464 E N 0.658 120.876 120.200 0.030 0.000 2.097 464 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 464 E C 2.094 178.665 176.600 -0.049 0.000 1.000 464 E CA 1.432 57.835 56.400 0.005 0.000 0.804 464 E CB -0.312 29.404 29.700 0.026 0.000 0.740 464 E HN 0.497 nan 8.360 nan 0.000 0.454 465 I N 0.729 121.237 120.570 -0.103 0.000 2.179 465 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 465 I C 2.484 178.364 176.117 -0.395 0.000 1.088 465 I CA 1.211 62.355 61.300 -0.260 0.000 1.357 465 I CB -0.376 37.413 38.000 -0.352 0.000 1.051 465 I HN 0.005 nan 8.210 nan 0.000 0.409 466 A N 0.909 123.486 122.820 -0.405 0.000 1.898 466 A HA -0.161 4.158 4.320 -0.002 0.000 0.214 466 A C 2.393 179.944 177.584 -0.056 0.000 1.183 466 A CA 1.969 53.837 52.037 -0.283 0.000 0.622 466 A CB -1.146 17.650 19.000 -0.339 0.000 0.824 466 A HN 0.507 nan 8.150 nan 0.000 0.444 467 T N -2.433 112.092 114.554 -0.048 0.000 3.007 467 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 467 T C 1.255 175.974 174.700 0.031 0.000 1.107 467 T CA 1.401 63.507 62.100 0.010 0.000 1.118 467 T CB -0.301 68.576 68.868 0.014 0.000 0.889 467 T HN 0.425 nan 8.240 nan 0.000 0.506 468 N N 0.674 119.389 118.700 0.025 0.000 2.273 468 N HA 0.196 4.935 4.740 -0.002 0.000 0.192 468 N C 1.338 176.916 175.510 0.113 0.000 1.132 468 N CA 0.697 53.781 53.050 0.056 0.000 0.887 468 N CB 0.619 39.130 38.487 0.041 0.000 1.048 468 N HN 0.612 nan 8.380 nan 0.000 0.490 469 G N 1.250 110.135 108.800 0.142 0.000 2.273 469 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.280 469 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.280 469 G C -0.128 175.015 174.900 0.405 0.000 1.047 469 G CA 0.560 45.850 45.100 0.316 0.000 0.869 469 G HN 0.657 nan 8.290 nan 0.000 0.502 470 A N -0.936 122.042 122.820 0.263 0.000 2.594 470 A HA 0.661 4.980 4.320 -0.002 0.000 0.296 470 A C -0.252 177.438 177.584 0.178 0.000 1.056 470 A CA -0.597 51.627 52.037 0.312 0.000 0.693 470 A CB 0.825 19.934 19.000 0.181 0.000 1.278 470 A HN 0.881 nan 8.150 nan 0.000 0.408 471 I N 3.062 123.788 120.570 0.261 0.000 2.483 471 I HA 0.166 4.335 4.170 -0.002 0.000 0.291 471 I C 1.206 177.385 176.117 0.103 0.000 1.112 471 I CA 0.279 61.684 61.300 0.176 0.000 1.350 471 I CB 0.586 38.759 38.000 0.288 0.000 1.419 471 I HN 0.727 nan 8.210 nan 0.000 0.523 472 T N 0.723 115.310 114.554 0.056 0.000 2.899 472 T HA 0.108 4.457 4.350 -0.002 0.000 0.295 472 T C 1.005 175.712 174.700 0.012 0.000 1.033 472 T CA -0.838 61.276 62.100 0.023 0.000 1.084 472 T CB 1.349 70.231 68.868 0.023 0.000 0.979 472 T HN 0.459 nan 8.240 nan 0.000 0.532 473 D N 1.232 121.620 120.400 -0.019 0.000 2.191 473 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 473 D C 2.057 178.370 176.300 0.023 0.000 1.003 473 D CA 1.646 55.633 54.000 -0.022 0.000 0.867 473 D CB 0.024 40.802 40.800 -0.036 0.000 0.926 473 D HN 0.862 nan 8.370 nan 0.000 0.450 474 E N 0.685 120.905 120.200 0.033 0.000 2.347 474 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 474 E C 2.173 178.852 176.600 0.132 0.000 1.008 474 E CA 0.459 56.891 56.400 0.054 0.000 0.852 474 E CB -0.369 29.350 29.700 0.031 0.000 0.783 474 E HN 0.553 nan 8.360 nan 0.000 0.505 475 I N -2.660 117.985 120.570 0.126 0.000 4.154 475 I HA 0.277 4.446 4.170 -0.002 0.000 0.334 475 I C 1.857 177.992 176.117 0.029 0.000 1.371 475 I CA -0.315 61.055 61.300 0.117 0.000 1.110 475 I CB 0.298 38.317 38.000 0.032 0.000 1.085 475 I HN -0.214 nan 8.210 nan 0.000 0.398 476 E N 2.391 122.653 120.200 0.102 0.000 2.267 476 E HA -0.272 4.077 4.350 -0.002 0.000 0.197 476 E C 1.962 178.594 176.600 0.054 0.000 0.998 476 E CA 1.593 58.041 56.400 0.080 0.000 0.830 476 E CB -0.164 29.577 29.700 0.069 0.000 0.751 476 E HN 0.788 nan 8.360 nan 0.000 0.491 477 H N -0.067 119.007 119.070 0.007 0.000 2.489 477 H HA -0.119 4.436 4.556 -0.002 0.000 0.293 477 H C 1.909 177.261 175.328 0.039 0.000 1.066 477 H CA 0.779 56.837 56.048 0.017 0.000 1.305 477 H CB -0.600 29.171 29.762 0.014 0.000 1.386 477 H HN 0.259 nan 8.280 nan 0.000 0.551 478 L N 0.976 121.840 121.223 -0.599 0.000 2.456 478 L HA -0.081 4.258 4.340 -0.002 0.000 0.224 478 L C 1.548 178.398 176.870 -0.033 0.000 1.148 478 L CA 0.494 55.081 54.840 -0.422 0.000 0.825 478 L CB -0.479 41.266 42.059 -0.524 0.000 0.937 478 L HN 0.328 nan 8.230 nan 0.000 0.450 479 N N 0.984 119.659 118.700 -0.042 0.000 3.193 479 N HA -0.001 4.738 4.740 -0.002 0.000 0.312 479 N C -0.547 174.959 175.510 -0.006 0.000 1.261 479 N CA -0.026 52.995 53.050 -0.050 0.000 1.208 479 N CB 0.135 38.491 38.487 -0.218 0.000 1.471 479 N HN 0.254 nan 8.380 nan 0.000 0.548 480 S N -1.103 114.685 115.700 0.146 0.000 2.615 480 S HA 0.283 4.752 4.470 -0.002 0.000 0.269 480 S C -0.614 174.040 174.600 0.090 0.000 1.161 480 S CA -0.910 57.362 58.200 0.121 0.000 0.817 480 S CB 1.329 64.599 63.200 0.118 0.000 1.131 480 S HN -0.090 nan 8.310 nan 0.000 0.467 481 V N 2.517 122.366 119.914 -0.109 0.000 2.555 481 V HA 0.331 4.450 4.120 -0.002 0.000 0.286 481 V C -2.233 173.417 176.094 -0.741 0.000 1.044 481 V CA -1.303 60.704 62.300 -0.489 0.000 1.026 481 V CB 0.214 31.884 31.823 -0.255 0.000 0.981 481 V HN 0.745 nan 8.190 nan 0.000 0.480 482 P HA 0.108 nan 4.420 nan 0.000 0.262 482 P C -2.540 174.390 177.300 -0.616 0.000 1.182 482 P CA -0.763 61.618 63.100 -1.198 0.000 0.761 482 P CB -0.297 30.948 31.700 -0.759 0.000 0.795 483 P HA -0.083 nan 4.420 nan 0.000 0.263 483 P C 1.045 178.245 177.300 -0.167 0.000 1.195 483 P CA 0.237 63.202 63.100 -0.224 0.000 0.762 483 P CB 0.290 31.912 31.700 -0.130 0.000 0.799 484 V N 2.236 122.082 119.914 -0.113 0.000 2.788 484 V HA -0.106 4.013 4.120 -0.002 0.000 0.251 484 V C 2.109 178.186 176.094 -0.027 0.000 1.068 484 V CA 1.257 63.519 62.300 -0.064 0.000 1.090 484 V CB -1.239 30.567 31.823 -0.029 0.000 0.710 484 V HN 0.331 nan 8.190 nan 0.000 0.467 485 K N 1.733 122.119 120.400 -0.025 0.000 2.044 485 K HA -0.121 4.198 4.320 -0.002 0.000 0.210 485 K C -0.179 176.407 176.600 -0.024 0.000 1.049 485 K CA 2.373 58.654 56.287 -0.011 0.000 0.927 485 K CB -1.174 31.318 32.500 -0.013 0.000 0.713 485 K HN 0.536 nan 8.250 nan 0.000 0.443 486 P HA 0.016 nan 4.420 nan 0.000 0.241 486 P C -0.242 177.003 177.300 -0.092 0.000 1.191 486 P CA 0.582 63.640 63.100 -0.071 0.000 0.771 486 P CB 0.156 31.800 31.700 -0.092 0.000 0.929 487 L N -0.633 120.547 121.223 -0.073 0.000 2.431 487 L HA 0.343 4.682 4.340 -0.002 0.000 0.260 487 L C 1.130 177.999 176.870 -0.002 0.000 1.098 487 L CA -1.250 53.555 54.840 -0.058 0.000 0.800 487 L CB 0.541 42.572 42.059 -0.046 0.000 1.210 487 L HN -0.198 nan 8.230 nan 0.000 0.465 488 R N 0.563 121.074 120.500 0.017 0.000 2.623 488 R HA 0.026 4.365 4.340 -0.002 0.000 0.271 488 R C -0.457 175.885 176.300 0.070 0.000 1.043 488 R CA 0.072 56.202 56.100 0.050 0.000 1.083 488 R CB 0.282 30.612 30.300 0.049 0.000 0.974 488 R HN 0.478 nan 8.270 nan 0.000 0.436 489 H N 0.000 119.075 119.070 0.008 0.000 2.539 489 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 489 H CA 0.000 56.054 56.048 0.010 0.000 1.023 489 H CB 0.000 29.764 29.762 0.003 0.000 1.292 489 H HN 0.000 nan 8.280 nan 0.000 0.496