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 1uwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYSFPNSFRF GWSQAGFQSE MGTPGSEDPN TDWYKWVHDP ENMAAGLVSG DATA SEQUENCE DLPENGPGYW GNYKTFHDNA QKMGLKIARL NVEWSRIFPN PLPRPQNFDE DATA SEQUENCE SKQDVTEVEI NENELKRLDE YANKDALNHY REIFKDLKSR GLYFILNMYH DATA SEQUENCE WPLPLWLHDP IRVRRGDFTG PSGWLSTRTV YEFARFSAYI AWKFDDLVDE DATA SEQUENCE YSTMNEPNVV GGLGYVGVKS GFPPGYLSFE LSRRAMYNII QAHARAYDGI DATA SEQUENCE KSVSKKPVGI IYANSSFQPL TDKDMEAVEM AENDNRWWFF DAIIRGEITR DATA SEQUENCE XXEKIVRDDL 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 0.000 175.961 176.300 -0.565 0.000 1.140 1 M CA 0.000 55.125 55.300 -0.291 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.159 0.000 1.302 2 Y N 2.133 122.341 120.300 -0.152 0.000 2.426 2 Y HA 0.592 5.142 4.550 -0.000 0.000 0.325 2 Y C -0.373 175.391 175.900 -0.227 0.000 0.989 2 Y CA -0.605 57.219 58.100 -0.460 0.000 1.284 2 Y CB 2.176 40.240 38.460 -0.659 0.000 1.104 2 Y HN 0.605 nan 8.280 nan 0.000 0.481 3 S N 3.584 119.327 115.700 0.072 0.000 2.541 3 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 3 S C -0.732 173.937 174.600 0.114 0.000 1.196 3 S CA -0.540 57.767 58.200 0.177 0.000 1.062 3 S CB 0.569 63.841 63.200 0.120 0.000 1.009 3 S HN 0.352 nan 8.310 nan 0.000 0.502 4 F N 2.221 122.261 119.950 0.151 0.000 2.432 4 F HA 0.462 4.989 4.527 -0.000 0.000 0.329 4 F C -1.823 173.986 175.800 0.014 0.000 1.076 4 F CA -2.084 55.906 58.000 -0.017 0.000 1.018 4 F CB 0.187 39.080 39.000 -0.178 0.000 1.201 4 F HN 0.330 nan 8.300 nan 0.000 0.489 5 P HA -0.031 nan 4.420 nan 0.000 0.267 5 P C 0.394 177.799 177.300 0.176 0.000 1.195 5 P CA 0.254 63.421 63.100 0.112 0.000 0.773 5 P CB 0.520 32.276 31.700 0.093 0.000 0.837 6 N N 0.461 119.229 118.700 0.113 0.000 2.272 6 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 6 N C 1.188 176.755 175.510 0.094 0.000 1.014 6 N CA 1.538 54.651 53.050 0.106 0.000 0.870 6 N CB -0.161 38.364 38.487 0.063 0.000 0.975 6 N HN 0.483 nan 8.380 nan 0.000 0.433 7 S N -0.234 115.508 115.700 0.071 0.000 2.558 7 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 7 S C 0.460 175.052 174.600 -0.014 0.000 0.975 7 S CA -0.475 57.725 58.200 0.001 0.000 0.912 7 S CB -0.366 62.806 63.200 -0.047 0.000 0.776 7 S HN 0.186 nan 8.310 nan 0.000 0.526 8 F N 3.465 123.373 119.950 -0.069 0.000 2.484 8 F HA 0.424 4.951 4.527 -0.000 0.000 0.360 8 F C 0.639 176.340 175.800 -0.165 0.000 1.101 8 F CA -0.504 57.420 58.000 -0.127 0.000 1.251 8 F CB 0.565 39.532 39.000 -0.055 0.000 1.132 8 F HN -0.049 nan 8.300 nan 0.000 0.570 9 R N 5.498 125.577 120.500 -0.702 0.000 2.599 9 R HA 0.402 4.742 4.340 -0.000 0.000 0.295 9 R C -1.664 174.346 176.300 -0.483 0.000 0.963 9 R CA -0.846 55.028 56.100 -0.375 0.000 0.883 9 R CB 1.595 31.725 30.300 -0.283 0.000 1.171 9 R HN 0.482 nan 8.270 nan 0.000 0.450 10 F N 0.691 120.670 119.950 0.048 0.000 2.420 10 F HA 0.636 5.163 4.527 -0.000 0.000 0.342 10 F C 1.066 176.970 175.800 0.174 0.000 1.113 10 F CA 0.118 58.223 58.000 0.175 0.000 1.059 10 F CB 2.043 41.087 39.000 0.074 0.000 1.128 10 F HN 0.686 nan 8.300 nan 0.000 0.475 11 G N 1.837 110.942 108.800 0.510 0.000 2.726 11 G HA2 0.469 4.429 3.960 -0.000 0.000 0.198 11 G HA3 0.469 4.429 3.960 -0.000 0.000 0.198 11 G C -2.212 173.089 174.900 0.669 0.000 1.195 11 G CA -0.491 44.918 45.100 0.516 0.000 0.951 11 G HN 0.747 nan 8.290 nan 0.000 0.532 12 W N -0.346 121.078 121.300 0.207 0.000 3.074 12 W HA 0.827 5.486 4.660 -0.000 0.000 0.332 12 W C -1.101 175.478 176.519 0.101 0.000 1.253 12 W CA -0.813 56.628 57.345 0.160 0.000 1.180 12 W CB 1.223 30.766 29.460 0.139 0.000 1.445 12 W HN 0.603 nan 8.180 nan 0.000 0.573 13 S N 1.396 117.139 115.700 0.071 0.000 2.600 13 S HA 0.687 5.157 4.470 -0.000 0.000 0.300 13 S C -1.413 173.142 174.600 -0.075 0.000 1.087 13 S CA -0.732 57.465 58.200 -0.004 0.000 0.965 13 S CB 1.940 65.340 63.200 0.335 0.000 1.089 13 S HN 0.557 nan 8.310 nan 0.000 0.496 14 Q N -0.043 119.736 119.800 -0.034 0.000 2.527 14 Q HA 0.648 4.988 4.340 -0.000 0.000 0.280 14 Q C -2.081 173.974 176.000 0.092 0.000 0.977 14 Q CA -0.639 55.046 55.803 -0.197 0.000 0.837 14 Q CB 1.862 30.547 28.738 -0.088 0.000 1.454 14 Q HN 0.809 nan 8.270 nan 0.000 0.387 15 A N 0.610 123.460 122.820 0.049 0.000 2.355 15 A HA 0.737 5.057 4.320 -0.000 0.000 0.324 15 A C 0.665 178.261 177.584 0.020 0.000 1.117 15 A CA 0.141 52.109 52.037 -0.115 0.000 0.785 15 A CB 1.230 19.804 19.000 -0.711 0.000 1.254 15 A HN 0.894 nan 8.150 nan 0.000 0.453 16 G N 0.249 109.143 108.800 0.157 0.000 2.433 16 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.216 16 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.216 16 G C 1.263 176.293 174.900 0.218 0.000 1.186 16 G CA 1.481 46.755 45.100 0.289 0.000 0.779 16 G HN 0.749 nan 8.290 nan 0.000 0.543 17 F N 1.543 121.512 119.950 0.031 0.000 2.161 17 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 17 F C 2.950 178.632 175.800 -0.198 0.000 1.089 17 F CA 1.961 59.927 58.000 -0.057 0.000 1.282 17 F CB -0.080 38.886 39.000 -0.057 0.000 1.010 17 F HN 0.223 nan 8.300 nan 0.000 0.485 18 Q N -1.376 118.285 119.800 -0.232 0.000 2.245 18 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 18 Q C 1.913 177.873 176.000 -0.067 0.000 0.955 18 Q CA 1.490 57.123 55.803 -0.284 0.000 0.870 18 Q CB 0.030 28.598 28.738 -0.282 0.000 0.945 18 Q HN 0.291 nan 8.270 nan 0.000 0.461 19 S N -0.358 115.339 115.700 -0.004 0.000 2.554 19 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 19 S C 1.270 175.968 174.600 0.164 0.000 1.050 19 S CA -0.224 58.035 58.200 0.098 0.000 0.927 19 S CB 0.466 63.679 63.200 0.022 0.000 0.859 19 S HN 0.235 nan 8.310 nan 0.000 0.494 20 E N 1.378 121.680 120.200 0.171 0.000 2.028 20 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 20 E C 0.351 177.056 176.600 0.175 0.000 0.988 20 E CA 0.804 57.369 56.400 0.275 0.000 0.799 20 E CB -0.033 29.832 29.700 0.276 0.000 0.755 20 E HN 0.425 nan 8.360 nan 0.000 0.447 21 M N -0.826 118.796 119.600 0.036 0.000 2.240 21 M HA 0.172 4.652 4.480 -0.000 0.000 0.333 21 M C 0.899 177.244 176.300 0.075 0.000 1.110 21 M CA 1.001 56.302 55.300 0.002 0.000 1.173 21 M CB 1.170 33.723 32.600 -0.077 0.000 1.458 21 M HN 0.363 nan 8.290 nan 0.000 0.458 22 G N 0.204 109.047 108.800 0.072 0.000 3.110 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.205 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.205 22 G C 0.019 174.970 174.900 0.085 0.000 1.019 22 G CA -0.037 45.118 45.100 0.091 0.000 0.826 22 G HN 0.756 nan 8.290 nan 0.000 0.481 23 T N 0.653 115.266 114.554 0.098 0.000 2.928 23 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 23 T C -2.936 171.808 174.700 0.073 0.000 1.008 23 T CA -1.794 60.361 62.100 0.091 0.000 1.057 23 T CB 2.159 71.098 68.868 0.118 0.000 1.018 23 T HN 0.021 nan 8.240 nan 0.000 0.493 24 P HA 0.273 nan 4.420 nan 0.000 0.261 24 P C 1.124 178.453 177.300 0.048 0.000 1.183 24 P CA 1.129 64.254 63.100 0.042 0.000 0.761 24 P CB 0.074 31.796 31.700 0.037 0.000 0.785 25 G N 2.499 111.310 108.800 0.019 0.000 2.175 25 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 25 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 25 G C 0.951 175.818 174.900 -0.055 0.000 0.982 25 G CA 0.424 45.528 45.100 0.007 0.000 0.641 25 G HN 0.615 nan 8.290 nan 0.000 0.527 26 S N -0.415 115.228 115.700 -0.096 0.000 2.535 26 S HA 0.350 4.820 4.470 -0.000 0.000 0.214 26 S C 0.663 175.019 174.600 -0.407 0.000 0.980 26 S CA 0.864 58.847 58.200 -0.362 0.000 0.907 26 S CB 0.444 63.576 63.200 -0.114 0.000 0.790 26 S HN 0.728 nan 8.310 nan 0.000 0.510 27 E N 1.831 121.899 120.200 -0.221 0.000 2.452 27 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 27 E C -1.089 175.348 176.600 -0.272 0.000 0.987 27 E CA 0.136 56.427 56.400 -0.182 0.000 0.926 27 E CB 0.317 29.958 29.700 -0.099 0.000 0.934 27 E HN 0.233 nan 8.360 nan 0.000 0.452 28 D N 5.880 126.119 120.400 -0.268 0.000 2.408 28 D HA 0.204 4.844 4.640 -0.000 0.000 0.261 28 D C -2.080 173.928 176.300 -0.486 0.000 1.190 28 D CA -2.153 51.683 54.000 -0.274 0.000 0.910 28 D CB 1.371 42.079 40.800 -0.152 0.000 1.097 28 D HN 0.242 nan 8.370 nan 0.000 0.522 29 P HA 0.102 nan 4.420 nan 0.000 0.249 29 P C -0.270 176.703 177.300 -0.546 0.000 1.229 29 P CA 0.146 62.440 63.100 -1.344 0.000 0.788 29 P CB -0.012 31.179 31.700 -0.848 0.000 1.072 30 N N 0.089 118.650 118.700 -0.232 0.000 2.376 30 N HA 0.072 4.812 4.740 -0.000 0.000 0.249 30 N C 0.039 175.567 175.510 0.029 0.000 1.140 30 N CA -0.106 52.915 53.050 -0.047 0.000 0.870 30 N CB 0.211 38.699 38.487 0.002 0.000 1.124 30 N HN 0.171 nan 8.380 nan 0.000 0.505 31 T N -3.040 111.575 114.554 0.102 0.000 2.942 31 T HA 0.182 4.532 4.350 -0.000 0.000 0.289 31 T C 0.890 175.669 174.700 0.133 0.000 1.044 31 T CA -0.915 61.260 62.100 0.124 0.000 1.023 31 T CB 1.600 70.598 68.868 0.217 0.000 1.123 31 T HN -0.014 nan 8.240 nan 0.000 0.512 32 D N 0.143 120.566 120.400 0.039 0.000 2.123 32 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 32 D C 1.451 177.778 176.300 0.045 0.000 0.992 32 D CA 1.244 55.217 54.000 -0.045 0.000 0.833 32 D CB -0.630 40.048 40.800 -0.203 0.000 0.954 32 D HN 0.731 nan 8.370 nan 0.000 0.455 33 W N -0.109 121.188 121.300 -0.005 0.000 2.381 33 W HA -0.105 4.555 4.660 -0.000 0.000 0.301 33 W C 2.411 179.091 176.519 0.269 0.000 1.205 33 W CA 0.889 58.214 57.345 -0.034 0.000 1.285 33 W CB -0.602 28.513 29.460 -0.576 0.000 1.133 33 W HN -0.012 nan 8.180 nan 0.000 0.521 34 Y N 1.361 121.946 120.300 0.474 0.000 2.128 34 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 34 Y C 2.569 178.742 175.900 0.455 0.000 1.154 34 Y CA 2.546 60.986 58.100 0.567 0.000 1.149 34 Y CB -0.589 38.100 38.460 0.383 0.000 0.976 34 Y HN -0.149 nan 8.280 nan 0.000 0.505 35 K N -0.313 120.362 120.400 0.459 0.000 2.057 35 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 35 K C 2.296 179.037 176.600 0.234 0.000 1.050 35 K CA 1.516 57.975 56.287 0.287 0.000 0.935 35 K CB -0.827 31.780 32.500 0.179 0.000 0.715 35 K HN 0.616 nan 8.250 nan 0.000 0.439 36 W N 1.887 123.198 121.300 0.018 0.000 2.321 36 W HA -0.231 4.429 4.660 -0.000 0.000 0.306 36 W C 1.609 178.138 176.519 0.017 0.000 1.217 36 W CA 2.240 59.535 57.345 -0.083 0.000 1.257 36 W CB -0.049 29.213 29.460 -0.331 0.000 1.145 36 W HN 0.090 nan 8.180 nan 0.000 0.509 37 V N -2.258 117.819 119.914 0.272 0.000 3.129 37 V HA -0.093 4.027 4.120 -0.000 0.000 0.259 37 V C 1.450 177.474 176.094 -0.116 0.000 1.116 37 V CA 1.745 64.129 62.300 0.140 0.000 1.127 37 V CB -1.019 31.039 31.823 0.392 0.000 0.742 37 V HN 0.063 nan 8.190 nan 0.000 0.474 38 H N 0.329 119.344 119.070 -0.091 0.000 2.548 38 H HA 0.269 4.825 4.556 -0.000 0.000 0.265 38 H C 0.628 175.891 175.328 -0.108 0.000 0.969 38 H CA 0.364 56.339 56.048 -0.122 0.000 1.155 38 H CB -0.093 29.574 29.762 -0.158 0.000 1.394 38 H HN 0.568 nan 8.280 nan 0.000 0.570 39 D N 1.001 121.360 120.400 -0.068 0.000 2.434 39 D HA -0.024 4.616 4.640 -0.000 0.000 0.252 39 D C -1.492 174.726 176.300 -0.138 0.000 1.185 39 D CA -1.408 52.516 54.000 -0.126 0.000 0.886 39 D CB 1.175 41.821 40.800 -0.257 0.000 1.148 39 D HN 0.022 nan 8.370 nan 0.000 0.483 40 P HA -0.183 nan 4.420 nan 0.000 0.216 40 P C 0.726 177.965 177.300 -0.102 0.000 1.153 40 P CA 1.279 64.333 63.100 -0.077 0.000 0.858 40 P CB 0.191 31.861 31.700 -0.049 0.000 0.789 41 E N -1.220 118.906 120.200 -0.123 0.000 2.072 41 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 41 E C 1.888 178.384 176.600 -0.175 0.000 0.985 41 E CA 0.806 57.128 56.400 -0.129 0.000 0.801 41 E CB -0.388 29.238 29.700 -0.123 0.000 0.750 41 E HN 0.195 nan 8.360 nan 0.000 0.452 42 N N 0.391 118.924 118.700 -0.278 0.000 2.120 42 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 42 N C 1.738 177.119 175.510 -0.215 0.000 1.024 42 N CA 1.163 53.997 53.050 -0.359 0.000 0.852 42 N CB -0.130 37.938 38.487 -0.699 0.000 1.003 42 N HN 0.192 nan 8.380 nan 0.000 0.424 43 M N 0.250 119.746 119.600 -0.174 0.000 2.086 43 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 43 M C 2.127 178.382 176.300 -0.075 0.000 1.067 43 M CA 1.510 56.746 55.300 -0.107 0.000 1.116 43 M CB -0.217 32.328 32.600 -0.093 0.000 1.348 43 M HN 0.147 nan 8.290 nan 0.000 0.407 44 A N 0.017 122.792 122.820 -0.075 0.000 1.969 44 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 44 A C 2.228 179.785 177.584 -0.045 0.000 1.169 44 A CA 1.620 53.626 52.037 -0.052 0.000 0.635 44 A CB -0.724 18.246 19.000 -0.049 0.000 0.810 44 A HN 0.505 nan 8.150 nan 0.000 0.445 45 A N -1.609 121.175 122.820 -0.060 0.000 2.167 45 A HA 0.374 4.694 4.320 -0.000 0.000 0.214 45 A C 1.908 179.478 177.584 -0.023 0.000 1.151 45 A CA 1.288 53.299 52.037 -0.043 0.000 0.735 45 A CB -0.976 17.989 19.000 -0.059 0.000 0.802 45 A HN 1.850 nan 8.150 nan 0.000 0.467 46 G N -1.069 107.716 108.800 -0.026 0.000 2.153 46 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 46 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 46 G C 0.751 175.666 174.900 0.025 0.000 0.994 46 G CA 0.593 45.693 45.100 0.000 0.000 0.698 46 G HN 0.448 nan 8.290 nan 0.000 0.521 47 L N -0.669 120.556 121.223 0.003 0.000 2.141 47 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 47 L C 1.704 178.644 176.870 0.116 0.000 1.094 47 L CA 1.577 56.453 54.840 0.060 0.000 0.763 47 L CB -0.217 41.848 42.059 0.010 0.000 0.908 47 L HN 0.517 nan 8.230 nan 0.000 0.437 48 V N -5.349 114.586 119.914 0.034 0.000 2.960 48 V HA 0.381 4.501 4.120 -0.000 0.000 0.315 48 V C 0.964 177.083 176.094 0.040 0.000 1.087 48 V CA -0.221 62.132 62.300 0.088 0.000 0.982 48 V CB 1.617 33.467 31.823 0.045 0.000 1.039 48 V HN 0.102 nan 8.190 nan 0.000 0.437 49 S N 0.559 116.284 115.700 0.043 0.000 2.461 49 S HA 0.264 4.734 4.470 -0.000 0.000 0.228 49 S C 1.680 176.273 174.600 -0.012 0.000 1.005 49 S CA 1.267 59.469 58.200 0.003 0.000 0.942 49 S CB -0.080 63.095 63.200 -0.041 0.000 0.776 49 S HN 2.755 nan 8.310 nan 0.000 0.514 50 G N 0.823 109.611 108.800 -0.019 0.000 2.234 50 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.235 50 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.235 50 G C -0.384 174.499 174.900 -0.030 0.000 0.997 50 G CA 0.070 45.147 45.100 -0.038 0.000 0.623 50 G HN 0.562 nan 8.290 nan 0.000 0.514 51 D N 0.623 121.022 120.400 -0.001 0.000 2.362 51 D HA 0.566 5.206 4.640 -0.000 0.000 0.242 51 D C 0.759 177.088 176.300 0.049 0.000 1.132 51 D CA 0.311 54.342 54.000 0.052 0.000 0.907 51 D CB 1.000 41.803 40.800 0.005 0.000 1.195 51 D HN 0.365 nan 8.370 nan 0.000 0.429 52 L N 2.658 123.874 121.223 -0.011 0.000 2.362 52 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 52 L C -1.514 175.119 176.870 -0.394 0.000 0.998 52 L CA -1.786 52.887 54.840 -0.278 0.000 0.820 52 L CB 2.559 44.460 42.059 -0.263 0.000 1.270 52 L HN 0.150 nan 8.230 nan 0.000 0.415 53 P HA -0.186 nan 4.420 nan 0.000 0.222 53 P C 0.860 177.986 177.300 -0.290 0.000 1.147 53 P CA 1.099 63.579 63.100 -1.034 0.000 0.790 53 P CB 0.146 31.003 31.700 -1.405 0.000 0.780 54 E N -0.202 119.943 120.200 -0.091 0.000 2.472 54 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 54 E C 0.510 177.140 176.600 0.050 0.000 1.046 54 E CA 0.676 57.098 56.400 0.037 0.000 0.871 54 E CB -0.921 28.866 29.700 0.145 0.000 0.806 54 E HN 0.260 nan 8.360 nan 0.000 0.533 55 N N 1.422 120.168 118.700 0.076 0.000 2.279 55 N HA 0.122 4.862 4.740 -0.000 0.000 0.226 55 N C 0.486 175.932 175.510 -0.106 0.000 1.126 55 N CA 0.461 53.522 53.050 0.019 0.000 0.846 55 N CB 0.793 39.285 38.487 0.008 0.000 1.050 55 N HN 0.225 nan 8.380 nan 0.000 0.502 56 G N 1.544 110.399 108.800 0.090 0.000 2.508 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.278 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.278 56 G C -1.384 173.707 174.900 0.319 0.000 1.389 56 G CA -0.619 44.605 45.100 0.206 0.000 1.050 56 G HN -0.025 nan 8.290 nan 0.000 0.522 57 P HA 0.071 nan 4.420 nan 0.000 0.236 57 P C 0.964 178.454 177.300 0.317 0.000 1.177 57 P CA 1.177 64.486 63.100 0.348 0.000 0.773 57 P CB 0.319 32.264 31.700 0.409 0.000 0.878 58 G N 0.166 109.122 108.800 0.260 0.000 2.256 58 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.272 58 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.272 58 G C 0.378 175.393 174.900 0.192 0.000 1.076 58 G CA 0.172 45.400 45.100 0.213 0.000 0.882 58 G HN 0.286 nan 8.290 nan 0.000 0.497 59 Y N -0.879 119.390 120.300 -0.052 0.000 2.274 59 Y HA -0.049 4.501 4.550 -0.000 0.000 0.290 59 Y C 2.371 178.282 175.900 0.018 0.000 1.145 59 Y CA 2.135 60.012 58.100 -0.371 0.000 1.203 59 Y CB -0.148 37.982 38.460 -0.550 0.000 0.984 59 Y HN 0.546 nan 8.280 nan 0.000 0.533 60 W N 0.713 121.981 121.300 -0.053 0.000 2.318 60 W HA -0.242 4.418 4.660 -0.000 0.000 0.313 60 W C 2.066 178.668 176.519 0.138 0.000 1.221 60 W CA 2.074 59.400 57.345 -0.032 0.000 1.266 60 W CB -0.722 28.689 29.460 -0.082 0.000 1.150 60 W HN 0.267 nan 8.180 nan 0.000 0.496 61 G N -0.860 108.072 108.800 0.219 0.000 2.492 61 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 61 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 61 G C 0.985 175.863 174.900 -0.037 0.000 1.147 61 G CA 0.355 45.524 45.100 0.116 0.000 0.809 61 G HN 0.110 nan 8.290 nan 0.000 0.533 62 N N 0.192 118.863 118.700 -0.049 0.000 2.238 62 N HA 0.095 4.835 4.740 -0.000 0.000 0.222 62 N C 1.418 176.808 175.510 -0.200 0.000 1.133 62 N CA -0.335 52.660 53.050 -0.092 0.000 0.854 62 N CB 0.055 38.617 38.487 0.123 0.000 1.041 62 N HN 0.588 nan 8.380 nan 0.000 0.510 63 Y N 0.780 120.768 120.300 -0.518 0.000 2.241 63 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 63 Y C 1.788 177.344 175.900 -0.574 0.000 1.166 63 Y CA 1.109 58.691 58.100 -0.864 0.000 1.203 63 Y CB -0.506 37.156 38.460 -1.331 0.000 0.977 63 Y HN -0.129 nan 8.280 nan 0.000 0.529 64 K N 0.090 120.001 120.400 -0.815 0.000 2.057 64 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 64 K C 2.056 178.583 176.600 -0.123 0.000 1.049 64 K CA 1.878 57.922 56.287 -0.405 0.000 0.931 64 K CB -0.382 31.845 32.500 -0.457 0.000 0.714 64 K HN 0.404 nan 8.250 nan 0.000 0.440 65 T N 0.959 115.461 114.554 -0.087 0.000 2.746 65 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 65 T C 1.551 176.306 174.700 0.093 0.000 1.039 65 T CA 1.173 63.282 62.100 0.014 0.000 1.142 65 T CB -0.266 68.608 68.868 0.009 0.000 0.866 65 T HN 0.049 nan 8.240 nan 0.000 0.444 66 F N 1.374 121.282 119.950 -0.071 0.000 2.069 66 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 66 F C 2.400 178.212 175.800 0.019 0.000 1.113 66 F CA 1.189 59.171 58.000 -0.031 0.000 1.214 66 F CB -0.885 38.202 39.000 0.145 0.000 0.978 66 F HN 0.403 nan 8.300 nan 0.000 0.474 67 H N -1.361 117.897 119.070 0.314 0.000 2.389 67 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 67 H C 1.751 177.152 175.328 0.122 0.000 1.081 67 H CA 0.793 56.984 56.048 0.238 0.000 1.345 67 H CB -0.093 29.835 29.762 0.276 0.000 1.393 67 H HN 0.129 nan 8.280 nan 0.000 0.520 68 D N 0.319 120.837 120.400 0.197 0.000 2.104 68 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 68 D C 1.889 178.262 176.300 0.122 0.000 0.994 68 D CA 0.854 54.928 54.000 0.122 0.000 0.830 68 D CB -0.279 40.562 40.800 0.068 0.000 0.959 68 D HN 0.350 nan 8.370 nan 0.000 0.452 69 N N 0.440 119.198 118.700 0.097 0.000 2.142 69 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 69 N C 1.793 177.317 175.510 0.023 0.000 1.023 69 N CA 1.163 54.289 53.050 0.127 0.000 0.852 69 N CB -0.203 38.272 38.487 -0.021 0.000 0.998 69 N HN 0.102 nan 8.380 nan 0.000 0.424 70 A N 1.347 124.105 122.820 -0.104 0.000 1.908 70 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 70 A C 2.214 179.831 177.584 0.055 0.000 1.181 70 A CA 1.700 53.656 52.037 -0.136 0.000 0.627 70 A CB -0.766 18.061 19.000 -0.289 0.000 0.818 70 A HN 0.419 nan 8.150 nan 0.000 0.445 71 Q N -0.275 119.594 119.800 0.114 0.000 2.050 71 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 71 Q C 1.980 178.052 176.000 0.121 0.000 0.980 71 Q CA 1.813 57.689 55.803 0.122 0.000 0.840 71 Q CB -0.165 28.644 28.738 0.119 0.000 0.898 71 Q HN 0.651 nan 8.270 nan 0.000 0.424 72 K N -0.037 120.458 120.400 0.158 0.000 2.152 72 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 72 K C 1.884 178.652 176.600 0.279 0.000 1.048 72 K CA 1.453 57.859 56.287 0.200 0.000 0.933 72 K CB -0.116 32.534 32.500 0.250 0.000 0.721 72 K HN 0.337 nan 8.250 nan 0.000 0.447 73 M N -0.455 119.308 119.600 0.271 0.000 2.618 73 M HA 0.007 4.487 4.480 -0.000 0.000 0.240 73 M C 0.445 176.768 176.300 0.039 0.000 1.123 73 M CA 0.690 56.097 55.300 0.178 0.000 1.060 73 M CB 0.497 33.053 32.600 -0.073 0.000 1.535 73 M HN 0.390 nan 8.290 nan 0.000 0.507 74 G N 1.287 110.124 108.800 0.061 0.000 2.143 74 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 74 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 74 G C -0.011 174.911 174.900 0.037 0.000 0.991 74 G CA -0.076 45.047 45.100 0.038 0.000 0.689 74 G HN 0.438 nan 8.290 nan 0.000 0.522 75 L N -0.597 120.663 121.223 0.062 0.000 2.461 75 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 75 L C 1.403 178.380 176.870 0.179 0.000 1.197 75 L CA 0.240 55.164 54.840 0.141 0.000 0.836 75 L CB 0.935 43.148 42.059 0.256 0.000 1.105 75 L HN 0.030 nan 8.230 nan 0.000 0.477 76 K N 2.574 123.083 120.400 0.181 0.000 2.517 76 K HA 0.427 4.747 4.320 -0.000 0.000 0.210 76 K C -0.244 176.424 176.600 0.113 0.000 1.166 76 K CA -0.177 56.190 56.287 0.132 0.000 1.030 76 K CB 0.855 33.413 32.500 0.097 0.000 0.974 76 K HN 0.576 nan 8.250 nan 0.000 0.585 77 I N -0.194 120.450 120.570 0.124 0.000 2.802 77 I HA 0.704 4.874 4.170 -0.000 0.000 0.298 77 I C -2.047 174.038 176.117 -0.053 0.000 1.176 77 I CA -1.082 60.249 61.300 0.051 0.000 1.025 77 I CB 2.081 40.066 38.000 -0.026 0.000 1.243 77 I HN 0.145 nan 8.210 nan 0.000 0.424 78 A N 6.721 129.410 122.820 -0.218 0.000 2.449 78 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 78 A C -1.439 175.933 177.584 -0.353 0.000 1.048 78 A CA -0.693 50.982 52.037 -0.603 0.000 0.708 78 A CB 1.888 20.279 19.000 -1.016 0.000 1.274 78 A HN 0.679 nan 8.150 nan 0.000 0.410 79 R N 3.017 123.277 120.500 -0.400 0.000 2.513 79 R HA 0.778 5.118 4.340 -0.000 0.000 0.301 79 R C -2.161 174.068 176.300 -0.118 0.000 0.968 79 R CA -0.341 55.647 56.100 -0.187 0.000 0.872 79 R CB 0.800 31.030 30.300 -0.117 0.000 1.177 79 R HN 0.744 nan 8.270 nan 0.000 0.444 80 L N 3.251 124.487 121.223 0.022 0.000 2.409 80 L HA 0.499 4.839 4.340 -0.000 0.000 0.255 80 L C -0.600 176.383 176.870 0.188 0.000 1.027 80 L CA -1.193 53.725 54.840 0.130 0.000 0.834 80 L CB 2.643 44.838 42.059 0.225 0.000 1.426 80 L HN 0.772 nan 8.230 nan 0.000 0.411 81 N N 0.304 119.172 118.700 0.279 0.000 2.362 81 N HA 0.515 5.255 4.740 -0.000 0.000 0.299 81 N C -0.946 174.769 175.510 0.343 0.000 1.170 81 N CA -0.547 52.684 53.050 0.302 0.000 0.825 81 N CB 2.320 41.022 38.487 0.359 0.000 1.299 81 N HN 0.310 nan 8.380 nan 0.000 0.502 82 V N -1.722 118.334 119.914 0.236 0.000 2.567 82 V HA 0.418 4.538 4.120 -0.000 0.000 0.289 82 V C 0.216 176.567 176.094 0.427 0.000 1.049 82 V CA -0.716 61.599 62.300 0.025 0.000 0.969 82 V CB 1.004 32.707 31.823 -0.201 0.000 0.995 82 V HN 0.576 nan 8.190 nan 0.000 0.471 83 E N 4.055 124.585 120.200 0.549 0.000 2.105 83 E HA 0.040 4.390 4.350 -0.000 0.000 0.285 83 E C 0.351 177.307 176.600 0.593 0.000 1.055 83 E CA -0.282 56.459 56.400 0.569 0.000 0.843 83 E CB 0.876 30.878 29.700 0.502 0.000 1.067 83 E HN 1.008 nan 8.360 nan 0.000 0.398 84 W N 4.276 125.733 121.300 0.262 0.000 2.277 84 W HA -0.366 4.294 4.660 -0.000 0.000 0.327 84 W C 2.031 178.606 176.519 0.094 0.000 1.284 84 W CA 2.703 59.930 57.345 -0.195 0.000 1.277 84 W CB -0.904 28.306 29.460 -0.416 0.000 1.141 84 W HN 0.545 nan 8.180 nan 0.000 0.482 85 S N 0.331 116.242 115.700 0.352 0.000 2.402 85 S HA -0.248 4.222 4.470 -0.000 0.000 0.233 85 S C 1.901 176.660 174.600 0.265 0.000 1.030 85 S CA 1.706 60.044 58.200 0.230 0.000 1.003 85 S CB -0.756 62.538 63.200 0.157 0.000 0.813 85 S HN 0.473 nan 8.310 nan 0.000 0.477 86 R N 0.247 120.929 120.500 0.303 0.000 2.119 86 R HA 0.171 4.511 4.340 -0.000 0.000 0.222 86 R C 1.951 178.420 176.300 0.282 0.000 1.088 86 R CA 1.101 57.349 56.100 0.246 0.000 0.984 86 R CB -0.319 30.138 30.300 0.262 0.000 0.884 86 R HN 0.412 nan 8.270 nan 0.000 0.447 87 I N -0.216 120.561 120.570 0.346 0.000 2.339 87 I HA -0.059 4.110 4.170 -0.000 0.000 0.245 87 I C 0.566 176.570 176.117 -0.188 0.000 1.096 87 I CA 1.129 62.500 61.300 0.117 0.000 1.408 87 I CB -0.389 37.756 38.000 0.241 0.000 1.092 87 I HN -0.055 nan 8.210 nan 0.000 0.423 88 F N 2.498 122.742 119.950 0.491 0.000 2.449 88 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 88 F C -1.613 174.438 175.800 0.420 0.000 1.245 88 F CA -2.173 56.087 58.000 0.433 0.000 1.193 88 F CB 0.183 39.526 39.000 0.571 0.000 1.425 88 F HN -0.071 nan 8.300 nan 0.000 0.544 89 P HA -0.068 nan 4.420 nan 0.000 0.229 89 P C -0.193 177.247 177.300 0.233 0.000 1.160 89 P CA 0.971 64.245 63.100 0.289 0.000 0.777 89 P CB 0.495 32.290 31.700 0.157 0.000 0.814 90 N N -0.160 118.579 118.700 0.065 0.000 2.362 90 N HA 0.348 5.088 4.740 -0.000 0.000 0.299 90 N C -2.791 172.168 175.510 -0.917 0.000 1.170 90 N CA -1.966 50.944 53.050 -0.235 0.000 0.825 90 N CB 1.470 39.903 38.487 -0.091 0.000 1.299 90 N HN -0.130 nan 8.380 nan 0.000 0.502 91 P HA 0.177 nan 4.420 nan 0.000 0.269 91 P C -0.325 176.246 177.300 -1.216 0.000 1.209 91 P CA 0.026 62.065 63.100 -1.769 0.000 0.776 91 P CB 0.743 31.999 31.700 -0.740 0.000 0.876 92 L N 3.630 124.053 121.223 -1.333 0.000 2.399 92 L HA 0.448 4.788 4.340 -0.000 0.000 0.265 92 L C -1.817 174.725 176.870 -0.546 0.000 1.089 92 L CA -2.227 52.111 54.840 -0.837 0.000 0.802 92 L CB -0.026 41.652 42.059 -0.635 0.000 1.180 92 L HN 0.252 nan 8.230 nan 0.000 0.454 93 P HA 0.070 nan 4.420 nan 0.000 0.264 93 P C -0.325 176.868 177.300 -0.179 0.000 1.183 93 P CA -0.138 62.801 63.100 -0.269 0.000 0.763 93 P CB 0.267 31.839 31.700 -0.212 0.000 0.807 94 R N 4.041 124.469 120.500 -0.121 0.000 2.537 94 R HA 0.187 4.527 4.340 -0.000 0.000 0.281 94 R C -2.082 174.159 176.300 -0.099 0.000 0.988 94 R CA -0.552 55.493 56.100 -0.092 0.000 1.077 94 R CB -1.950 28.323 30.300 -0.044 0.000 0.932 94 R HN 0.485 nan 8.270 nan 0.000 0.409 95 P HA 0.474 nan 4.420 nan 0.000 0.281 95 P C -0.358 176.897 177.300 -0.076 0.000 1.281 95 P CA -0.331 62.679 63.100 -0.151 0.000 0.811 95 P CB 0.688 32.134 31.700 -0.423 0.000 1.154 96 Q N -0.975 118.824 119.800 -0.002 0.000 2.288 96 Q HA 0.483 4.823 4.340 -0.000 0.000 0.254 96 Q C 0.830 176.873 176.000 0.072 0.000 0.932 96 Q CA 0.057 55.882 55.803 0.037 0.000 0.902 96 Q CB -1.473 nan 28.738 nan 0.000 1.203 96 Q HN 0.880 nan 8.270 nan 0.000 0.415 97 N N 0.095 118.834 118.700 0.066 0.000 2.727 97 N HA -0.010 4.730 4.740 -0.000 0.000 0.251 97 N C -0.445 175.142 175.510 0.128 0.000 1.040 97 N CA 1.101 54.198 53.050 0.079 0.000 0.712 97 N CB -2.136 nan 38.487 nan 0.000 0.912 97 N HN 1.724 nan 8.380 nan 0.000 0.545 98 F N 0.642 120.529 119.950 -0.105 0.000 2.562 98 F HA 0.547 5.074 4.527 -0.000 0.000 0.319 98 F C -1.016 174.719 175.800 -0.109 0.000 1.154 98 F CA -1.269 56.637 58.000 -0.157 0.000 0.931 98 F CB 2.181 40.935 39.000 -0.409 0.000 1.198 98 F HN 0.198 nan 8.300 nan 0.000 0.444 99 D N 4.891 124.848 120.400 -0.739 0.000 2.460 99 D HA 0.250 4.890 4.640 -0.000 0.000 0.232 99 D C 0.864 176.679 176.300 -0.808 0.000 1.079 99 D CA 0.415 54.082 54.000 -0.556 0.000 0.864 99 D CB 1.600 42.221 40.800 -0.299 0.000 1.048 99 D HN 0.839 nan 8.370 nan 0.000 0.523 100 E N 1.677 121.489 120.200 -0.646 0.000 2.409 100 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 100 E C 1.576 178.052 176.600 -0.206 0.000 1.024 100 E CA 1.286 57.440 56.400 -0.410 0.000 0.861 100 E CB -0.495 nan 29.700 nan 0.000 0.788 100 E HN 0.505 nan 8.360 nan 0.000 0.521 101 S N -0.729 114.854 115.700 -0.195 0.000 2.501 101 S HA 0.053 4.523 4.470 -0.000 0.000 0.220 101 S C 1.125 175.658 174.600 -0.111 0.000 0.997 101 S CA 0.214 58.343 58.200 -0.119 0.000 0.919 101 S CB 0.011 63.152 63.200 -0.098 0.000 0.778 101 S HN 0.214 nan 8.310 nan 0.000 0.523 102 K N 2.104 122.415 120.400 -0.148 0.000 2.368 102 K HA 0.239 4.559 4.320 -0.000 0.000 0.282 102 K C 1.116 177.688 176.600 -0.046 0.000 1.035 102 K CA -0.188 56.040 56.287 -0.099 0.000 0.973 102 K CB 0.792 33.223 32.500 -0.116 0.000 0.957 102 K HN 0.498 nan 8.250 nan 0.000 0.474 103 Q N 0.685 120.473 119.800 -0.020 0.000 2.046 103 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 103 Q C -0.195 175.888 176.000 0.140 0.000 0.975 103 Q CA 1.481 57.294 55.803 0.016 0.000 0.836 103 Q CB 0.212 28.916 28.738 -0.055 0.000 0.896 103 Q HN 0.621 nan 8.270 nan 0.000 0.428 104 D N -0.413 120.065 120.400 0.131 0.000 2.210 104 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 104 D C -1.068 175.311 176.300 0.131 0.000 1.062 104 D CA -0.183 53.924 54.000 0.178 0.000 0.891 104 D CB 1.894 42.779 40.800 0.143 0.000 1.186 104 D HN -0.184 nan 8.370 nan 0.000 0.432 105 V N 2.383 122.386 119.914 0.149 0.000 2.275 105 V HA 0.158 4.278 4.120 -0.000 0.000 0.272 105 V C 1.367 177.520 176.094 0.099 0.000 1.028 105 V CA -0.409 61.987 62.300 0.160 0.000 0.810 105 V CB 0.779 32.743 31.823 0.237 0.000 1.043 105 V HN 0.764 nan 8.190 nan 0.000 0.453 106 T N 0.475 115.076 114.554 0.079 0.000 3.054 106 T HA 0.162 4.512 4.350 -0.000 0.000 0.259 106 T C 0.446 175.169 174.700 0.039 0.000 1.092 106 T CA 0.422 62.547 62.100 0.042 0.000 1.121 106 T CB 0.496 69.384 68.868 0.033 0.000 0.912 106 T HN 0.612 nan 8.240 nan 0.000 0.489 107 E N -0.148 120.092 120.200 0.066 0.000 2.343 107 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 107 E C -2.184 174.467 176.600 0.086 0.000 0.910 107 E CA -0.927 55.505 56.400 0.053 0.000 0.757 107 E CB 2.508 32.234 29.700 0.043 0.000 1.218 107 E HN 0.010 nan 8.360 nan 0.000 0.435 108 V N 3.711 123.642 119.914 0.028 0.000 2.447 108 V HA 0.243 4.363 4.120 -0.000 0.000 0.292 108 V C -0.523 175.538 176.094 -0.056 0.000 1.021 108 V CA -0.724 61.570 62.300 -0.010 0.000 0.850 108 V CB 1.499 33.222 31.823 -0.167 0.000 1.005 108 V HN 0.739 nan 8.190 nan 0.000 0.426 109 E N 5.231 125.428 120.200 -0.006 0.000 2.257 109 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 109 E C -1.181 175.375 176.600 -0.073 0.000 1.049 109 E CA -0.162 56.222 56.400 -0.026 0.000 0.876 109 E CB 0.739 30.447 29.700 0.012 0.000 1.035 109 E HN 0.620 nan 8.360 nan 0.000 0.419 110 I N 4.686 125.195 120.570 -0.102 0.000 2.499 110 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 110 I C -0.620 175.418 176.117 -0.132 0.000 1.048 110 I CA -0.913 60.306 61.300 -0.134 0.000 1.062 110 I CB 1.777 39.669 38.000 -0.179 0.000 1.238 110 I HN 0.525 nan 8.210 nan 0.000 0.426 111 N N 3.079 121.697 118.700 -0.137 0.000 2.701 111 N HA 0.331 5.071 4.740 -0.000 0.000 0.290 111 N C 0.301 175.686 175.510 -0.207 0.000 1.338 111 N CA -0.928 52.039 53.050 -0.138 0.000 0.799 111 N CB 0.875 39.311 38.487 -0.084 0.000 1.491 111 N HN 0.468 nan 8.380 nan 0.000 0.540 112 E N -0.645 119.442 120.200 -0.188 0.000 2.118 112 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 112 E C 0.534 177.009 176.600 -0.208 0.000 0.992 112 E CA 1.212 57.466 56.400 -0.243 0.000 0.804 112 E CB -0.101 29.541 29.700 -0.097 0.000 0.741 112 E HN 0.458 nan 8.360 nan 0.000 0.458 113 N N 0.723 119.356 118.700 -0.112 0.000 2.106 113 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 113 N C 1.690 177.155 175.510 -0.075 0.000 1.029 113 N CA 0.700 53.712 53.050 -0.063 0.000 0.848 113 N CB -0.289 38.181 38.487 -0.028 0.000 1.007 113 N HN 0.158 nan 8.380 nan 0.000 0.423 114 E N 0.989 121.131 120.200 -0.096 0.000 2.085 114 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 114 E C 2.136 178.661 176.600 -0.125 0.000 0.994 114 E CA 0.605 56.953 56.400 -0.087 0.000 0.801 114 E CB -0.183 29.463 29.700 -0.091 0.000 0.743 114 E HN 0.344 nan 8.360 nan 0.000 0.453 115 L N 0.609 121.665 121.223 -0.278 0.000 2.046 115 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 115 L C 2.590 179.318 176.870 -0.237 0.000 1.077 115 L CA 1.176 55.760 54.840 -0.427 0.000 0.747 115 L CB -0.331 40.988 42.059 -1.233 0.000 0.896 115 L HN -0.005 nan 8.230 nan 0.000 0.432 116 K N -0.294 119.997 120.400 -0.181 0.000 2.097 116 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 116 K C 2.269 178.948 176.600 0.131 0.000 1.049 116 K CA 0.846 57.195 56.287 0.102 0.000 0.933 116 K CB -0.100 32.462 32.500 0.104 0.000 0.717 116 K HN 0.266 nan 8.250 nan 0.000 0.442 117 R N 1.056 121.603 120.500 0.078 0.000 2.073 117 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 117 R C 2.481 178.911 176.300 0.218 0.000 1.134 117 R CA 0.927 57.102 56.100 0.125 0.000 0.952 117 R CB -1.030 29.336 30.300 0.110 0.000 0.850 117 R HN 0.217 nan 8.270 nan 0.000 0.433 118 L N 0.970 122.287 121.223 0.156 0.000 2.043 118 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 118 L C 2.154 179.160 176.870 0.225 0.000 1.075 118 L CA 1.637 56.556 54.840 0.131 0.000 0.752 118 L CB -0.532 41.483 42.059 -0.074 0.000 0.891 118 L HN 0.148 nan 8.230 nan 0.000 0.432 119 D N -0.045 120.529 120.400 0.290 0.000 2.221 119 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 119 D C 1.991 178.437 176.300 0.245 0.000 0.982 119 D CA 1.119 55.368 54.000 0.415 0.000 0.857 119 D CB 0.133 41.290 40.800 0.595 0.000 0.934 119 D HN 0.360 nan 8.370 nan 0.000 0.475 120 E N -1.371 118.904 120.200 0.125 0.000 2.150 120 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 120 E C 1.306 177.810 176.600 -0.160 0.000 0.985 120 E CA 0.732 57.076 56.400 -0.092 0.000 0.814 120 E CB -0.091 29.422 29.700 -0.312 0.000 0.752 120 E HN 0.526 nan 8.360 nan 0.000 0.466 121 Y N 0.210 120.610 120.300 0.167 0.000 2.500 121 Y HA 0.252 4.802 4.550 -0.000 0.000 0.270 121 Y C 0.941 177.001 175.900 0.267 0.000 1.134 121 Y CA -0.154 58.068 58.100 0.203 0.000 1.293 121 Y CB 0.285 38.857 38.460 0.186 0.000 1.063 121 Y HN -0.099 nan 8.280 nan 0.000 0.534 122 A N 1.067 124.081 122.820 0.323 0.000 2.388 122 A HA 0.085 4.405 4.320 -0.000 0.000 0.257 122 A C 0.287 177.908 177.584 0.062 0.000 1.095 122 A CA -0.487 51.542 52.037 -0.014 0.000 0.791 122 A CB 0.003 18.965 19.000 -0.064 0.000 1.029 122 A HN 0.317 nan 8.150 nan 0.000 0.489 123 N N 1.466 120.185 118.700 0.031 0.000 2.431 123 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 123 N C 0.514 176.102 175.510 0.130 0.000 1.184 123 N CA -0.221 52.887 53.050 0.097 0.000 0.943 123 N CB 0.696 39.250 38.487 0.112 0.000 1.080 123 N HN 0.476 nan 8.380 nan 0.000 0.477 124 K N 2.736 123.204 120.400 0.114 0.000 2.155 124 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 124 K C 0.852 177.526 176.600 0.124 0.000 1.052 124 K CA 0.848 57.203 56.287 0.113 0.000 0.948 124 K CB 0.022 32.570 32.500 0.081 0.000 0.728 124 K HN 0.546 nan 8.250 nan 0.000 0.448 125 D N 1.122 121.595 120.400 0.122 0.000 2.097 125 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 125 D C 1.804 178.227 176.300 0.206 0.000 0.989 125 D CA 1.488 55.569 54.000 0.135 0.000 0.827 125 D CB -0.056 40.813 40.800 0.115 0.000 0.966 125 D HN 0.143 nan 8.370 nan 0.000 0.456 126 A N 0.558 123.531 122.820 0.255 0.000 1.902 126 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 126 A C 2.426 180.271 177.584 0.435 0.000 1.181 126 A CA 0.868 53.140 52.037 0.392 0.000 0.623 126 A CB -0.761 18.465 19.000 0.378 0.000 0.818 126 A HN 0.199 nan 8.150 nan 0.000 0.443 127 L N -0.614 120.828 121.223 0.366 0.000 2.017 127 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 127 L C 2.388 179.425 176.870 0.280 0.000 1.073 127 L CA 1.884 56.959 54.840 0.392 0.000 0.745 127 L CB -0.642 41.561 42.059 0.239 0.000 0.894 127 L HN 0.501 nan 8.230 nan 0.000 0.432 128 N N -1.541 117.250 118.700 0.152 0.000 2.120 128 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 128 N C 1.845 177.345 175.510 -0.016 0.000 1.024 128 N CA 0.945 54.031 53.050 0.060 0.000 0.852 128 N CB -0.136 38.376 38.487 0.041 0.000 1.003 128 N HN 0.308 nan 8.380 nan 0.000 0.424 129 H N -0.348 118.637 119.070 -0.142 0.000 2.321 129 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 129 H C 1.452 176.398 175.328 -0.638 0.000 1.087 129 H CA 1.760 57.531 56.048 -0.461 0.000 1.319 129 H CB -0.119 29.238 29.762 -0.675 0.000 1.379 129 H HN 0.251 nan 8.280 nan 0.000 0.501 130 Y N 0.460 120.523 120.300 -0.395 0.000 2.165 130 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 130 Y C 2.902 178.300 175.900 -0.837 0.000 1.155 130 Y CA 1.713 59.361 58.100 -0.753 0.000 1.164 130 Y CB -0.464 37.667 38.460 -0.549 0.000 0.978 130 Y HN 0.181 nan 8.280 nan 0.000 0.513 131 R N 0.593 121.075 120.500 -0.030 0.000 2.083 131 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 131 R C 2.018 178.242 176.300 -0.126 0.000 1.137 131 R CA 2.133 58.282 56.100 0.081 0.000 0.951 131 R CB -0.239 30.121 30.300 0.100 0.000 0.851 131 R HN 0.400 nan 8.270 nan 0.000 0.434 132 E N 0.147 120.180 120.200 -0.279 0.000 2.051 132 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 132 E C 2.075 178.420 176.600 -0.425 0.000 0.991 132 E CA 1.699 57.911 56.400 -0.313 0.000 0.799 132 E CB -0.164 29.313 29.700 -0.372 0.000 0.748 132 E HN 0.418 nan 8.360 nan 0.000 0.449 133 I N 0.549 120.610 120.570 -0.849 0.000 2.127 133 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 133 I C 2.092 178.160 176.117 -0.081 0.000 1.075 133 I CA 1.064 61.878 61.300 -0.811 0.000 1.334 133 I CB -0.316 37.110 38.000 -0.957 0.000 1.040 133 I HN 0.070 nan 8.210 nan 0.000 0.405 134 F N 1.263 121.069 119.950 -0.241 0.000 2.234 134 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 134 F C 2.458 178.116 175.800 -0.237 0.000 1.087 134 F CA 1.012 58.813 58.000 -0.332 0.000 1.340 134 F CB -1.126 37.721 39.000 -0.256 0.000 1.031 134 F HN 0.020 nan 8.300 nan 0.000 0.500 135 K N 0.120 120.559 120.400 0.064 0.000 2.057 135 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 135 K C 1.780 178.395 176.600 0.025 0.000 1.050 135 K CA 1.713 58.020 56.287 0.033 0.000 0.935 135 K CB -0.409 32.106 32.500 0.025 0.000 0.715 135 K HN 0.150 nan 8.250 nan 0.000 0.439 136 D N 0.649 121.093 120.400 0.073 0.000 2.144 136 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 136 D C 1.857 178.185 176.300 0.047 0.000 0.984 136 D CA 0.630 54.721 54.000 0.152 0.000 0.834 136 D CB 0.106 41.134 40.800 0.380 0.000 0.955 136 D HN -0.016 nan 8.370 nan 0.000 0.465 137 L N 0.627 121.771 121.223 -0.131 0.000 1.994 137 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 137 L C 1.920 178.661 176.870 -0.216 0.000 1.071 137 L CA 1.702 56.279 54.840 -0.437 0.000 0.745 137 L CB -0.430 41.301 42.059 -0.547 0.000 0.892 137 L HN -0.117 nan 8.230 nan 0.000 0.431 138 K N -0.167 120.135 120.400 -0.163 0.000 2.147 138 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 138 K C 2.284 178.869 176.600 -0.025 0.000 1.049 138 K CA 1.368 57.606 56.287 -0.083 0.000 0.936 138 K CB -0.876 31.589 32.500 -0.058 0.000 0.722 138 K HN 0.633 nan 8.250 nan 0.000 0.446 139 S N 0.783 116.477 115.700 -0.010 0.000 2.481 139 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 139 S C 1.408 176.025 174.600 0.029 0.000 0.996 139 S CA 0.310 58.520 58.200 0.017 0.000 0.942 139 S CB 0.026 63.244 63.200 0.029 0.000 0.768 139 S HN 0.114 nan 8.310 nan 0.000 0.520 140 R N 0.992 121.508 120.500 0.028 0.000 2.320 140 R HA 0.295 4.635 4.340 -0.000 0.000 0.211 140 R C 1.536 177.870 176.300 0.057 0.000 0.931 140 R CA 0.432 56.565 56.100 0.055 0.000 1.071 140 R CB -1.263 29.086 30.300 0.082 0.000 1.025 140 R HN 0.616 nan 8.270 nan 0.000 0.495 141 G N 1.465 110.291 108.800 0.042 0.000 2.160 141 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 141 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 141 G C -0.124 174.819 174.900 0.072 0.000 1.008 141 G CA -0.050 45.083 45.100 0.055 0.000 0.724 141 G HN 0.259 nan 8.290 nan 0.000 0.514 142 L N 0.106 121.361 121.223 0.053 0.000 2.281 142 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 142 L C 0.811 177.727 176.870 0.076 0.000 1.074 142 L CA -1.270 53.611 54.840 0.068 0.000 0.817 142 L CB 0.710 42.789 42.059 0.035 0.000 1.168 142 L HN 0.229 nan 8.230 nan 0.000 0.434 143 Y N 3.925 124.203 120.300 -0.037 0.000 2.511 143 Y HA 0.126 4.676 4.550 -0.000 0.000 0.332 143 Y C -0.517 175.352 175.900 -0.052 0.000 1.177 143 Y CA 0.101 58.169 58.100 -0.053 0.000 1.422 143 Y CB 0.502 38.914 38.460 -0.078 0.000 1.271 143 Y HN 0.397 nan 8.280 nan 0.000 0.550 144 F N 8.036 127.713 119.950 -0.455 0.000 2.403 144 F HA 0.472 4.999 4.527 -0.000 0.000 0.355 144 F C -1.253 174.227 175.800 -0.535 0.000 1.119 144 F CA -2.068 55.657 58.000 -0.459 0.000 1.007 144 F CB 0.302 39.026 39.000 -0.459 0.000 1.194 144 F HN 0.331 nan 8.300 nan 0.000 0.443 145 I N 7.389 127.666 120.570 -0.490 0.000 2.304 145 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 145 I C -0.885 174.729 176.117 -0.839 0.000 1.018 145 I CA -0.917 60.009 61.300 -0.624 0.000 1.260 145 I CB 1.335 39.100 38.000 -0.391 0.000 1.390 145 I HN 0.377 nan 8.210 nan 0.000 0.475 146 L N 7.770 128.349 121.223 -1.072 0.000 2.264 146 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 146 L C -0.303 176.443 176.870 -0.206 0.000 1.044 146 L CA 0.039 54.372 54.840 -0.845 0.000 0.807 146 L CB 0.909 42.375 42.059 -0.988 0.000 1.192 146 L HN 0.509 nan 8.230 nan 0.000 0.425 147 N N 4.331 123.015 118.700 -0.027 0.000 2.473 147 N HA 0.304 5.044 4.740 -0.000 0.000 0.291 147 N C 0.510 176.167 175.510 0.245 0.000 1.083 147 N CA -0.453 52.689 53.050 0.153 0.000 0.951 147 N CB 1.077 39.675 38.487 0.184 0.000 1.164 147 N HN 0.566 nan 8.380 nan 0.000 0.480 148 M N 1.429 121.239 119.600 0.351 0.000 2.435 148 M HA 0.121 4.601 4.480 -0.000 0.000 0.265 148 M C -0.542 176.228 176.300 0.783 0.000 1.104 148 M CA 0.728 56.314 55.300 0.477 0.000 1.140 148 M CB -0.784 32.059 32.600 0.404 0.000 1.372 148 M HN 0.614 nan 8.290 nan 0.000 0.456 149 Y N -0.444 120.173 120.300 0.528 0.000 2.362 149 Y HA 0.324 4.874 4.550 -0.000 0.000 0.326 149 Y C -0.814 175.332 175.900 0.410 0.000 1.083 149 Y CA -1.214 57.192 58.100 0.509 0.000 1.073 149 Y CB 0.794 39.492 38.460 0.397 0.000 1.211 149 Y HN 0.241 nan 8.280 nan 0.000 0.433 150 H N 6.498 125.446 119.070 -0.203 0.000 2.674 150 H HA 0.253 4.809 4.556 -0.000 0.000 0.235 150 H C -0.742 174.366 175.328 -0.367 0.000 1.330 150 H CA -0.122 55.718 56.048 -0.346 0.000 1.052 150 H CB 0.135 29.827 29.762 -0.116 0.000 1.954 150 H HN 0.807 nan 8.280 nan 0.000 0.566 151 W N -2.902 117.873 121.300 -0.874 0.000 0.222 151 W HA -0.186 4.474 4.660 -0.000 0.000 0.213 151 W C -2.351 174.256 176.519 0.146 0.000 0.912 151 W CA 0.258 57.343 57.345 -0.433 0.000 0.323 151 W CB -2.561 26.634 29.460 -0.441 0.000 1.905 151 W HN 0.321 nan 8.180 nan 0.000 0.947 152 P HA 0.268 nan 4.420 nan 0.000 0.267 152 P C 0.073 177.638 177.300 0.443 0.000 1.205 152 P CA 0.746 64.111 63.100 0.442 0.000 0.765 152 P CB 0.246 32.088 31.700 0.237 0.000 0.828 153 L N 6.306 127.675 121.223 0.243 0.000 2.331 153 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 153 L C -2.146 174.546 176.870 -0.295 0.000 1.022 153 L CA -2.790 51.980 54.840 -0.117 0.000 0.812 153 L CB 1.371 43.239 42.059 -0.319 0.000 1.257 153 L HN 0.150 nan 8.230 nan 0.000 0.435 154 P HA 0.006 nan 4.420 nan 0.000 0.265 154 P C 0.740 177.745 177.300 -0.493 0.000 1.187 154 P CA 0.093 62.851 63.100 -0.569 0.000 0.766 154 P CB 0.558 31.624 31.700 -1.056 0.000 0.820 155 L N 2.675 123.781 121.223 -0.195 0.000 2.187 155 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 155 L C 2.076 178.887 176.870 -0.099 0.000 1.100 155 L CA 1.253 56.026 54.840 -0.113 0.000 0.765 155 L CB -0.688 41.367 42.059 -0.008 0.000 0.904 155 L HN 0.645 nan 8.230 nan 0.000 0.437 156 W N -1.019 120.203 121.300 -0.131 0.000 2.699 156 W HA -0.055 4.605 4.660 -0.000 0.000 0.249 156 W C 1.307 177.731 176.519 -0.158 0.000 1.280 156 W CA 0.299 57.569 57.345 -0.125 0.000 1.345 156 W CB -0.574 28.819 29.460 -0.111 0.000 1.128 156 W HN 0.190 nan 8.180 nan 0.000 0.642 157 L N -0.496 120.318 121.223 -0.681 0.000 2.556 157 L HA 0.241 4.581 4.340 -0.000 0.000 0.226 157 L C 0.348 177.018 176.870 -0.333 0.000 1.089 157 L CA 0.599 55.034 54.840 -0.674 0.000 0.864 157 L CB -0.140 41.203 42.059 -1.193 0.000 1.067 157 L HN -0.007 nan 8.230 nan 0.000 0.477 158 H N -0.137 118.708 119.070 -0.374 0.000 3.240 158 H HA 0.089 4.645 4.556 -0.000 0.000 0.329 158 H C -1.594 173.635 175.328 -0.165 0.000 1.024 158 H CA -0.629 55.265 56.048 -0.257 0.000 1.487 158 H CB 1.649 31.232 29.762 -0.298 0.000 1.909 158 H HN -0.141 nan 8.280 nan 0.000 0.465 159 D N 7.569 127.860 120.400 -0.182 0.000 2.443 159 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 159 D C -1.728 174.332 176.300 -0.401 0.000 1.097 159 D CA -2.388 51.470 54.000 -0.237 0.000 0.865 159 D CB 1.825 42.562 40.800 -0.105 0.000 1.034 159 D HN 0.359 nan 8.370 nan 0.000 0.511 160 P HA -0.070 nan 4.420 nan 0.000 0.222 160 P C 1.612 178.876 177.300 -0.059 0.000 1.153 160 P CA 0.181 62.966 63.100 -0.525 0.000 0.798 160 P CB 0.688 32.091 31.700 -0.496 0.000 0.796 161 I N 0.325 120.890 120.570 -0.007 0.000 2.286 161 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 161 I C 2.781 178.878 176.117 -0.034 0.000 1.104 161 I CA 1.015 62.330 61.300 0.025 0.000 1.397 161 I CB -1.474 36.516 38.000 -0.016 0.000 1.072 161 I HN -0.031 nan 8.210 nan 0.000 0.417 162 R N 0.706 121.156 120.500 -0.083 0.000 2.083 162 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 162 R C 2.363 178.534 176.300 -0.215 0.000 1.137 162 R CA 1.537 57.564 56.100 -0.123 0.000 0.951 162 R CB -0.113 30.117 30.300 -0.116 0.000 0.851 162 R HN 0.153 nan 8.270 nan 0.000 0.434 163 V N 0.984 120.758 119.914 -0.233 0.000 2.358 163 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 163 V C 2.553 178.498 176.094 -0.247 0.000 1.047 163 V CA 1.757 63.811 62.300 -0.410 0.000 1.035 163 V CB -0.693 31.020 31.823 -0.183 0.000 0.658 163 V HN 0.388 nan 8.190 nan 0.000 0.452 164 R N 0.671 121.177 120.500 0.010 0.000 2.119 164 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 164 R C 2.300 178.685 176.300 0.143 0.000 1.146 164 R CA 1.943 58.150 56.100 0.179 0.000 0.962 164 R CB -0.299 30.152 30.300 0.252 0.000 0.863 164 R HN 0.417 nan 8.270 nan 0.000 0.442 165 R N -1.222 119.286 120.500 0.014 0.000 2.339 165 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 165 R C 1.067 177.364 176.300 -0.006 0.000 1.018 165 R CA 0.631 56.733 56.100 0.004 0.000 1.036 165 R CB 0.096 30.375 30.300 -0.036 0.000 0.899 165 R HN 0.597 nan 8.270 nan 0.000 0.473 166 G N 1.234 109.960 108.800 -0.124 0.000 2.132 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.234 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.234 166 G C -0.576 174.128 174.900 -0.327 0.000 0.989 166 G CA 0.106 45.113 45.100 -0.155 0.000 0.676 166 G HN 0.376 nan 8.290 nan 0.000 0.522 167 D N -0.224 119.901 120.400 -0.459 0.000 2.359 167 D HA 0.543 5.183 4.640 -0.000 0.000 0.230 167 D C 0.446 176.454 176.300 -0.488 0.000 1.118 167 D CA -0.894 52.927 54.000 -0.299 0.000 0.844 167 D CB 0.028 40.731 40.800 -0.161 0.000 1.059 167 D HN 0.044 nan 8.370 nan 0.000 0.493 168 F N 1.631 121.541 119.950 -0.067 0.000 2.668 168 F HA 0.097 4.624 4.527 -0.000 0.000 0.297 168 F C 2.161 177.940 175.800 -0.035 0.000 1.124 168 F CA -0.136 57.824 58.000 -0.067 0.000 1.353 168 F CB 0.372 39.316 39.000 -0.095 0.000 0.992 168 F HN 0.345 nan 8.300 nan 0.000 0.524 169 T N -3.379 111.210 114.554 0.059 0.000 3.065 169 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 169 T C 1.196 175.913 174.700 0.029 0.000 1.099 169 T CA 0.401 62.529 62.100 0.047 0.000 1.063 169 T CB -0.025 68.859 68.868 0.028 0.000 0.948 169 T HN 0.177 nan 8.240 nan 0.000 0.506 170 G N 1.628 110.434 108.800 0.010 0.000 2.671 170 G HA2 0.616 4.576 3.960 -0.000 0.000 0.275 170 G HA3 0.616 4.576 3.960 -0.000 0.000 0.275 170 G C -2.881 172.033 174.900 0.024 0.000 1.368 170 G CA -1.970 43.135 45.100 0.008 0.000 1.044 170 G HN 0.108 nan 8.290 nan 0.000 0.543 171 P HA 0.156 nan 4.420 nan 0.000 0.266 171 P C 0.343 177.681 177.300 0.063 0.000 1.215 171 P CA 0.094 63.202 63.100 0.013 0.000 0.763 171 P CB 1.192 32.885 31.700 -0.011 0.000 0.806 172 S N 2.021 117.744 115.700 0.039 0.000 2.593 172 S HA 0.429 4.899 4.470 -0.000 0.000 0.236 172 S C 1.160 175.662 174.600 -0.163 0.000 0.991 172 S CA 0.106 58.351 58.200 0.076 0.000 0.963 172 S CB -0.763 62.507 63.200 0.117 0.000 0.865 172 S HN 0.666 nan 8.310 nan 0.000 0.488 173 G N 1.837 110.424 108.800 -0.355 0.000 2.574 173 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.286 173 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.286 173 G C 0.305 174.878 174.900 -0.544 0.000 1.212 173 G CA 0.223 44.879 45.100 -0.741 0.000 0.979 173 G HN 0.558 nan 8.290 nan 0.000 0.557 174 W N 1.091 122.248 121.300 -0.239 0.000 2.721 174 W HA 0.296 4.956 4.660 -0.000 0.000 0.245 174 W C 2.412 178.880 176.519 -0.085 0.000 1.276 174 W CA 0.383 57.660 57.345 -0.112 0.000 1.342 174 W CB -0.232 29.189 29.460 -0.066 0.000 1.135 174 W HN 0.303 nan 8.180 nan 0.000 0.654 175 L N -0.062 121.189 121.223 0.047 0.000 2.552 175 L HA 0.017 4.356 4.340 -0.000 0.000 0.227 175 L C 1.264 178.160 176.870 0.044 0.000 1.146 175 L CA 0.480 55.333 54.840 0.021 0.000 0.858 175 L CB -0.567 41.505 42.059 0.021 0.000 0.969 175 L HN -0.209 nan 8.230 nan 0.000 0.451 176 S N -0.878 114.849 115.700 0.045 0.000 2.519 176 S HA 0.212 4.682 4.470 -0.000 0.000 0.309 176 S C 1.166 175.851 174.600 0.142 0.000 1.100 176 S CA -0.356 57.888 58.200 0.073 0.000 1.059 176 S CB 1.461 64.681 63.200 0.033 0.000 1.008 176 S HN 0.303 nan 8.310 nan 0.000 0.478 177 T N 2.774 117.460 114.554 0.221 0.000 2.946 177 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 177 T C 1.732 176.686 174.700 0.424 0.000 1.104 177 T CA 1.127 63.436 62.100 0.349 0.000 1.114 177 T CB -0.353 68.738 68.868 0.372 0.000 0.867 177 T HN 0.607 nan 8.240 nan 0.000 0.513 178 R N 1.724 122.413 120.500 0.315 0.000 2.096 178 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 178 R C 2.296 178.608 176.300 0.021 0.000 1.127 178 R CA 2.120 58.235 56.100 0.026 0.000 0.968 178 R CB -1.370 28.948 30.300 0.029 0.000 0.861 178 R HN 0.449 nan 8.270 nan 0.000 0.440 179 T N -0.146 114.398 114.554 -0.016 0.000 2.788 179 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 179 T C 1.793 176.573 174.700 0.133 0.000 1.044 179 T CA 1.431 63.448 62.100 -0.138 0.000 1.139 179 T CB -0.251 68.302 68.868 -0.526 0.000 0.867 179 T HN 0.032 nan 8.240 nan 0.000 0.454 180 V N 0.531 120.607 119.914 0.270 0.000 2.295 180 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 180 V C 2.026 178.318 176.094 0.331 0.000 1.049 180 V CA 1.646 64.191 62.300 0.409 0.000 1.024 180 V CB -0.749 31.298 31.823 0.373 0.000 0.648 180 V HN 0.501 nan 8.190 nan 0.000 0.447 181 Y N 1.191 121.552 120.300 0.102 0.000 2.145 181 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 181 Y C 2.645 178.550 175.900 0.009 0.000 1.145 181 Y CA 1.969 60.053 58.100 -0.027 0.000 1.148 181 Y CB -0.077 38.145 38.460 -0.396 0.000 0.981 181 Y HN 0.234 nan 8.280 nan 0.000 0.507 182 E N -0.365 119.982 120.200 0.244 0.000 2.106 182 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 182 E C 2.081 178.863 176.600 0.303 0.000 0.984 182 E CA 1.067 57.644 56.400 0.295 0.000 0.806 182 E CB -0.802 29.156 29.700 0.430 0.000 0.750 182 E HN 0.538 nan 8.360 nan 0.000 0.458 183 F N 1.936 121.991 119.950 0.174 0.000 2.134 183 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 183 F C 2.261 178.013 175.800 -0.081 0.000 1.097 183 F CA 1.240 59.169 58.000 -0.120 0.000 1.264 183 F CB -0.583 38.492 39.000 0.124 0.000 1.001 183 F HN -0.024 nan 8.300 nan 0.000 0.479 184 A N 0.738 123.461 122.820 -0.162 0.000 1.873 184 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 184 A C 2.370 179.757 177.584 -0.328 0.000 1.193 184 A CA 2.270 54.125 52.037 -0.303 0.000 0.629 184 A CB -0.870 17.998 19.000 -0.220 0.000 0.826 184 A HN 0.476 nan 8.150 nan 0.000 0.447 185 R N -2.029 118.304 120.500 -0.279 0.000 2.081 185 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 185 R C 2.040 178.290 176.300 -0.084 0.000 1.131 185 R CA 1.560 57.534 56.100 -0.211 0.000 0.960 185 R CB -0.551 29.622 30.300 -0.211 0.000 0.856 185 R HN 0.611 nan 8.270 nan 0.000 0.436 186 F N 1.507 121.309 119.950 -0.247 0.000 2.102 186 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 186 F C 2.124 177.838 175.800 -0.144 0.000 1.105 186 F CA 1.641 59.541 58.000 -0.167 0.000 1.239 186 F CB -0.349 38.283 39.000 -0.612 0.000 0.991 186 F HN -0.146 nan 8.300 nan 0.000 0.474 187 S N 0.653 115.996 115.700 -0.594 0.000 2.356 187 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 187 S C 2.342 176.679 174.600 -0.438 0.000 1.032 187 S CA 1.115 58.923 58.200 -0.652 0.000 1.005 187 S CB -0.981 61.757 63.200 -0.770 0.000 0.867 187 S HN 0.561 nan 8.310 nan 0.000 0.449 188 A N 0.521 123.145 122.820 -0.326 0.000 1.902 188 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 188 A C 1.979 179.512 177.584 -0.086 0.000 1.181 188 A CA 1.679 53.582 52.037 -0.223 0.000 0.623 188 A CB -0.942 17.937 19.000 -0.202 0.000 0.818 188 A HN 0.603 nan 8.150 nan 0.000 0.443 189 Y N 0.466 120.695 120.300 -0.120 0.000 2.200 189 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 189 Y C 2.010 177.992 175.900 0.136 0.000 1.137 189 Y CA 1.520 59.675 58.100 0.091 0.000 1.163 189 Y CB -0.052 38.530 38.460 0.203 0.000 0.988 189 Y HN 0.232 nan 8.280 nan 0.000 0.518 190 I N 0.371 120.859 120.570 -0.137 0.000 2.252 190 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 190 I C 2.657 178.811 176.117 0.061 0.000 1.102 190 I CA 1.425 62.684 61.300 -0.068 0.000 1.385 190 I CB -1.869 35.982 38.000 -0.249 0.000 1.064 190 I HN 0.357 nan 8.210 nan 0.000 0.414 191 A N 0.005 122.776 122.820 -0.081 0.000 1.940 191 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 191 A C 2.205 179.819 177.584 0.051 0.000 1.176 191 A CA 1.667 53.664 52.037 -0.067 0.000 0.631 191 A CB -1.221 17.519 19.000 -0.433 0.000 0.814 191 A HN 0.603 nan 8.150 nan 0.000 0.446 192 W N 0.895 122.074 121.300 -0.201 0.000 2.388 192 W HA -0.106 4.554 4.660 -0.000 0.000 0.294 192 W C 1.830 178.201 176.519 -0.246 0.000 1.212 192 W CA 1.886 59.111 57.345 -0.201 0.000 1.271 192 W CB 0.123 29.460 29.460 -0.205 0.000 1.126 192 W HN 0.120 nan 8.180 nan 0.000 0.535 193 K N -0.815 119.354 120.400 -0.386 0.000 2.186 193 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 193 K C 1.328 177.535 176.600 -0.656 0.000 1.052 193 K CA 1.095 56.949 56.287 -0.722 0.000 0.965 193 K CB -0.757 31.194 32.500 -0.915 0.000 0.746 193 K HN 0.223 nan 8.250 nan 0.000 0.457 194 F N 0.149 120.060 119.950 -0.065 0.000 2.706 194 F HA 0.120 4.647 4.527 -0.000 0.000 0.313 194 F C 1.460 177.296 175.800 0.060 0.000 1.096 194 F CA -0.532 57.500 58.000 0.055 0.000 1.219 194 F CB 0.206 39.322 39.000 0.192 0.000 1.051 194 F HN -0.054 nan 8.300 nan 0.000 0.568 195 D N 1.031 121.535 120.400 0.173 0.000 2.265 195 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 195 D C 1.934 178.273 176.300 0.064 0.000 0.977 195 D CA 1.730 55.825 54.000 0.159 0.000 0.871 195 D CB 0.008 40.894 40.800 0.144 0.000 0.925 195 D HN 0.330 nan 8.370 nan 0.000 0.485 196 D N -0.160 120.264 120.400 0.039 0.000 2.264 196 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 196 D C 1.864 178.189 176.300 0.042 0.000 0.966 196 D CA 0.620 54.631 54.000 0.018 0.000 0.864 196 D CB -0.282 40.512 40.800 -0.010 0.000 0.933 196 D HN 0.383 nan 8.370 nan 0.000 0.499 197 L N 0.180 121.468 121.223 0.108 0.000 2.556 197 L HA 0.182 4.522 4.340 -0.000 0.000 0.226 197 L C 0.605 177.543 176.870 0.114 0.000 1.089 197 L CA -0.135 54.790 54.840 0.142 0.000 0.864 197 L CB 0.785 43.014 42.059 0.283 0.000 1.067 197 L HN -0.193 nan 8.230 nan 0.000 0.477 198 V N 0.551 120.443 119.914 -0.038 0.000 2.567 198 V HA 0.099 4.219 4.120 -0.000 0.000 0.289 198 V C 0.468 176.289 176.094 -0.456 0.000 1.049 198 V CA -0.185 61.888 62.300 -0.379 0.000 0.969 198 V CB 1.771 33.151 31.823 -0.739 0.000 0.995 198 V HN 0.155 nan 8.190 nan 0.000 0.471 199 D N 1.952 121.970 120.400 -0.637 0.000 2.369 199 D HA 0.152 4.792 4.640 -0.000 0.000 0.231 199 D C 0.412 176.355 176.300 -0.595 0.000 0.967 199 D CA 0.695 54.269 54.000 -0.711 0.000 0.905 199 D CB 0.967 40.928 40.800 -1.397 0.000 1.044 199 D HN 0.668 nan 8.370 nan 0.000 0.487 200 E N -0.897 118.912 120.200 -0.653 0.000 2.429 200 E HA 0.427 4.777 4.350 -0.000 0.000 0.276 200 E C -1.406 174.934 176.600 -0.435 0.000 0.953 200 E CA -0.686 55.492 56.400 -0.369 0.000 0.787 200 E CB 2.267 31.840 29.700 -0.211 0.000 1.307 200 E HN -0.087 nan 8.360 nan 0.000 0.458 201 Y N 0.026 120.418 120.300 0.153 0.000 2.485 201 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 201 Y C 0.023 176.104 175.900 0.302 0.000 0.998 201 Y CA -0.635 57.529 58.100 0.106 0.000 1.059 201 Y CB 2.404 40.874 38.460 0.016 0.000 1.234 201 Y HN 0.310 nan 8.280 nan 0.000 0.461 202 S N 0.019 115.922 115.700 0.338 0.000 2.500 202 S HA 0.330 4.800 4.470 -0.000 0.000 0.301 202 S C 0.745 175.469 174.600 0.207 0.000 1.092 202 S CA -0.087 58.211 58.200 0.163 0.000 1.030 202 S CB 0.939 64.217 63.200 0.129 0.000 1.031 202 S HN 0.839 nan 8.310 nan 0.000 0.483 203 T N 2.968 117.657 114.554 0.224 0.000 2.732 203 T HA 0.260 4.610 4.350 -0.000 0.000 0.261 203 T C 0.722 175.730 174.700 0.513 0.000 1.040 203 T CA 0.705 63.028 62.100 0.371 0.000 1.145 203 T CB -0.235 68.920 68.868 0.478 0.000 0.866 203 T HN 0.580 nan 8.240 nan 0.000 0.427 204 M N 0.722 120.533 119.600 0.352 0.000 2.575 204 M HA 0.438 4.918 4.480 -0.000 0.000 0.284 204 M C -1.574 174.808 176.300 0.137 0.000 1.253 204 M CA -0.785 54.716 55.300 0.334 0.000 0.861 204 M CB 2.761 35.527 32.600 0.277 0.000 1.733 204 M HN 0.132 nan 8.290 nan 0.000 0.462 205 N N 0.622 119.354 118.700 0.052 0.000 2.392 205 N HA 0.252 4.992 4.740 -0.000 0.000 0.283 205 N C -1.183 174.327 175.510 0.001 0.000 1.003 205 N CA -0.162 52.801 53.050 -0.144 0.000 0.892 205 N CB 0.994 39.098 38.487 -0.638 0.000 1.193 205 N HN 0.657 nan 8.380 nan 0.000 0.487 206 E N 1.620 121.796 120.200 -0.040 0.000 2.210 206 E HA -0.172 4.178 4.350 -0.000 0.000 0.201 206 E C -1.776 174.745 176.600 -0.133 0.000 1.339 206 E CA 0.072 56.422 56.400 -0.084 0.000 0.699 206 E CB -0.672 29.098 29.700 0.117 0.000 1.126 206 E HN 0.677 nan 8.360 nan 0.000 0.355 207 P HA -0.218 nan 4.420 nan 0.000 0.218 207 P C 1.104 178.217 177.300 -0.312 0.000 1.149 207 P CA 1.504 64.460 63.100 -0.239 0.000 0.817 207 P CB 0.000 31.573 31.700 -0.212 0.000 0.785 208 N N 0.519 118.929 118.700 -0.483 0.000 2.205 208 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 208 N C 1.642 176.978 175.510 -0.289 0.000 1.015 208 N CA 1.119 53.959 53.050 -0.351 0.000 0.862 208 N CB -1.741 36.439 38.487 -0.513 0.000 0.986 208 N HN 0.082 nan 8.380 nan 0.000 0.429 209 V N 0.760 120.444 119.914 -0.383 0.000 2.488 209 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 209 V C 2.623 178.431 176.094 -0.476 0.000 1.046 209 V CA 0.779 62.815 62.300 -0.441 0.000 1.053 209 V CB -0.361 31.180 31.823 -0.470 0.000 0.679 209 V HN 0.102 nan 8.190 nan 0.000 0.458 210 V N 1.202 120.815 119.914 -0.502 0.000 2.252 210 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 210 V C 2.614 178.656 176.094 -0.088 0.000 1.056 210 V CA 2.527 64.615 62.300 -0.354 0.000 1.022 210 V CB -1.453 30.227 31.823 -0.238 0.000 0.641 210 V HN 0.602 nan 8.190 nan 0.000 0.445 211 G N -0.642 108.145 108.800 -0.023 0.000 2.394 211 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 211 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 211 G C 1.588 176.582 174.900 0.156 0.000 1.165 211 G CA 0.853 46.052 45.100 0.166 0.000 0.784 211 G HN 0.597 nan 8.290 nan 0.000 0.535 212 G N 1.009 109.810 108.800 0.002 0.000 2.453 212 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.215 212 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.215 212 G C 1.774 176.626 174.900 -0.080 0.000 1.201 212 G CA 0.733 45.816 45.100 -0.027 0.000 0.784 212 G HN 0.375 nan 8.290 nan 0.000 0.545 213 L N 0.811 121.897 121.223 -0.227 0.000 2.109 213 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 213 L C 3.190 179.938 176.870 -0.204 0.000 1.086 213 L CA 0.839 55.487 54.840 -0.321 0.000 0.760 213 L CB -0.777 40.818 42.059 -0.773 0.000 0.910 213 L HN 0.353 nan 8.230 nan 0.000 0.437 214 G N -0.650 108.031 108.800 -0.199 0.000 2.442 214 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 214 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 214 G C 1.028 175.581 174.900 -0.577 0.000 1.141 214 G CA 0.950 45.782 45.100 -0.446 0.000 0.763 214 G HN 0.423 nan 8.290 nan 0.000 0.554 215 Y N -2.140 118.167 120.300 0.012 0.000 2.610 215 Y HA 0.386 4.936 4.550 -0.000 0.000 0.254 215 Y C 1.667 177.590 175.900 0.038 0.000 1.110 215 Y CA -0.287 57.853 58.100 0.066 0.000 1.238 215 Y CB 0.929 39.455 38.460 0.111 0.000 1.322 215 Y HN 0.037 nan 8.280 nan 0.000 0.547 216 V N -1.845 118.142 119.914 0.123 0.000 3.278 216 V HA 0.269 4.389 4.120 -0.000 0.000 0.215 216 V C 1.628 177.735 176.094 0.021 0.000 1.287 216 V CA 0.589 62.947 62.300 0.095 0.000 1.302 216 V CB -0.436 31.499 31.823 0.187 0.000 1.228 216 V HN 0.192 nan 8.190 nan 0.000 0.523 217 G N 1.682 110.469 108.800 -0.020 0.000 3.197 217 G HA2 0.259 4.219 3.960 -0.000 0.000 0.257 217 G HA3 0.259 4.219 3.960 -0.000 0.000 0.257 217 G C 1.095 175.961 174.900 -0.057 0.000 0.835 217 G CA 0.668 45.734 45.100 -0.056 0.000 2.001 217 G HN 0.504 nan 8.290 nan 0.000 0.625 218 V N -1.000 118.901 119.914 -0.021 0.000 2.970 218 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 218 V C 2.230 178.361 176.094 0.061 0.000 1.100 218 V CA 1.278 63.585 62.300 0.012 0.000 1.122 218 V CB -0.330 31.495 31.823 0.003 0.000 0.721 218 V HN 0.437 nan 8.190 nan 0.000 0.483 219 K N 2.099 122.526 120.400 0.044 0.000 2.362 219 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 219 K C 2.262 178.929 176.600 0.111 0.000 1.046 219 K CA 1.376 57.707 56.287 0.072 0.000 0.952 219 K CB -0.270 32.263 32.500 0.055 0.000 0.753 219 K HN 0.770 nan 8.250 nan 0.000 0.466 220 S N 0.060 115.809 115.700 0.082 0.000 2.515 220 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 220 S C 1.390 176.220 174.600 0.383 0.000 0.987 220 S CA 0.419 58.692 58.200 0.122 0.000 0.936 220 S CB -0.302 62.789 63.200 -0.182 0.000 0.766 220 S HN 0.387 nan 8.310 nan 0.000 0.528 221 G N 0.846 109.872 108.800 0.377 0.000 2.295 221 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.287 221 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.287 221 G C -0.335 174.993 174.900 0.714 0.000 1.055 221 G CA -0.004 45.434 45.100 0.563 0.000 0.922 221 G HN 0.418 nan 8.290 nan 0.000 0.503 222 F N 1.189 121.131 119.950 -0.013 0.000 2.399 222 F HA 0.520 5.047 4.527 -0.000 0.000 0.334 222 F C -1.165 173.920 175.800 -1.192 0.000 1.097 222 F CA -3.007 54.699 58.000 -0.491 0.000 1.076 222 F CB 1.649 40.466 39.000 -0.306 0.000 1.162 222 F HN -0.045 nan 8.300 nan 0.000 0.495 223 P HA 0.130 nan 4.420 nan 0.000 0.274 223 P C -2.388 174.316 177.300 -0.992 0.000 1.231 223 P CA -1.375 60.437 63.100 -2.147 0.000 0.790 223 P CB 0.877 31.433 31.700 -1.907 0.000 0.951 224 P HA 0.049 nan 4.420 nan 0.000 0.257 224 P C 0.790 177.862 177.300 -0.381 0.000 1.281 224 P CA 0.366 63.089 63.100 -0.628 0.000 0.826 224 P CB -0.352 31.275 31.700 -0.122 0.000 1.237 225 G N 0.440 108.988 108.800 -0.421 0.000 2.323 225 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 225 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 225 G C -0.602 174.352 174.900 0.091 0.000 1.040 225 G CA -0.031 45.057 45.100 -0.020 0.000 0.942 225 G HN 0.495 nan 8.290 nan 0.000 0.506 226 Y N -0.071 120.183 120.300 -0.077 0.000 2.369 226 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 226 Y C 0.173 176.145 175.900 0.119 0.000 0.961 226 Y CA -1.771 56.376 58.100 0.077 0.000 1.186 226 Y CB 1.081 39.661 38.460 0.200 0.000 1.139 226 Y HN 0.260 nan 8.280 nan 0.000 0.494 227 L N 6.309 127.324 121.223 -0.346 0.000 2.385 227 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 227 L C -0.565 176.143 176.870 -0.269 0.000 1.106 227 L CA 0.474 55.169 54.840 -0.242 0.000 0.856 227 L CB 0.120 42.024 42.059 -0.259 0.000 1.186 227 L HN 0.609 nan 8.230 nan 0.000 0.453 228 S N 4.202 119.873 115.700 -0.047 0.000 2.550 228 S HA 0.307 4.777 4.470 -0.000 0.000 0.274 228 S C 0.679 175.339 174.600 0.101 0.000 1.110 228 S CA -0.595 57.608 58.200 0.005 0.000 1.013 228 S CB -0.011 63.336 63.200 0.245 0.000 1.152 228 S HN 0.404 nan 8.310 nan 0.000 0.450 229 F N 2.634 122.595 119.950 0.019 0.000 2.091 229 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 229 F C 2.519 178.300 175.800 -0.031 0.000 1.103 229 F CA 1.882 59.874 58.000 -0.013 0.000 1.228 229 F CB -0.647 38.331 39.000 -0.038 0.000 0.984 229 F HN 0.764 nan 8.300 nan 0.000 0.477 230 E N 0.466 120.764 120.200 0.164 0.000 2.058 230 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 230 E C 2.258 178.849 176.600 -0.015 0.000 0.997 230 E CA 1.387 57.813 56.400 0.044 0.000 0.801 230 E CB -0.281 29.425 29.700 0.011 0.000 0.746 230 E HN 0.375 nan 8.360 nan 0.000 0.450 231 L N 0.169 121.384 121.223 -0.013 0.000 2.217 231 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 231 L C 2.723 179.404 176.870 -0.314 0.000 1.107 231 L CA 0.661 55.412 54.840 -0.149 0.000 0.783 231 L CB -0.356 41.653 42.059 -0.084 0.000 0.919 231 L HN 0.124 nan 8.230 nan 0.000 0.442 232 S N 0.145 115.778 115.700 -0.113 0.000 2.368 232 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 232 S C 2.177 176.751 174.600 -0.043 0.000 1.030 232 S CA 1.239 59.402 58.200 -0.061 0.000 0.999 232 S CB -0.031 63.258 63.200 0.149 0.000 0.844 232 S HN 0.329 nan 8.310 nan 0.000 0.459 233 R N 0.376 120.863 120.500 -0.022 0.000 2.073 233 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 233 R C 2.731 179.050 176.300 0.031 0.000 1.134 233 R CA 1.685 57.782 56.100 -0.006 0.000 0.952 233 R CB -0.371 29.904 30.300 -0.042 0.000 0.850 233 R HN 0.413 nan 8.270 nan 0.000 0.433 234 R N 0.650 121.126 120.500 -0.039 0.000 2.083 234 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 234 R C 2.192 178.511 176.300 0.031 0.000 1.137 234 R CA 1.683 57.770 56.100 -0.021 0.000 0.951 234 R CB -0.326 29.919 30.300 -0.092 0.000 0.851 234 R HN 0.231 nan 8.270 nan 0.000 0.434 235 A N 0.911 123.675 122.820 -0.093 0.000 1.892 235 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 235 A C 2.159 179.779 177.584 0.060 0.000 1.188 235 A CA 1.733 53.752 52.037 -0.029 0.000 0.631 235 A CB -0.431 18.441 19.000 -0.213 0.000 0.822 235 A HN 0.320 nan 8.150 nan 0.000 0.447 236 M N -2.273 117.389 119.600 0.103 0.000 2.132 236 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 236 M C 2.095 178.523 176.300 0.214 0.000 1.065 236 M CA 1.160 56.585 55.300 0.208 0.000 1.122 236 M CB -1.542 31.300 32.600 0.404 0.000 1.365 236 M HN 0.608 nan 8.290 nan 0.000 0.411 237 Y N 1.871 122.237 120.300 0.109 0.000 2.097 237 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 237 Y C 2.195 178.120 175.900 0.041 0.000 1.152 237 Y CA 1.942 60.086 58.100 0.073 0.000 1.136 237 Y CB -0.296 38.196 38.460 0.053 0.000 0.975 237 Y HN 0.313 nan 8.280 nan 0.000 0.498 238 N N 0.433 119.270 118.700 0.228 0.000 2.120 238 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 238 N C 2.007 177.556 175.510 0.064 0.000 1.024 238 N CA 1.715 54.881 53.050 0.194 0.000 0.852 238 N CB -0.545 38.123 38.487 0.302 0.000 1.003 238 N HN 0.476 nan 8.380 nan 0.000 0.424 239 I N 0.810 121.313 120.570 -0.112 0.000 2.286 239 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 239 I C 1.869 177.864 176.117 -0.203 0.000 1.115 239 I CA 0.741 61.792 61.300 -0.415 0.000 1.392 239 I CB 0.051 37.684 38.000 -0.612 0.000 1.065 239 I HN 0.042 nan 8.210 nan 0.000 0.418 240 I N 0.565 121.017 120.570 -0.198 0.000 2.142 240 I HA -0.364 3.806 4.170 -0.000 0.000 0.240 240 I C 2.641 178.622 176.117 -0.227 0.000 1.078 240 I CA 1.803 62.893 61.300 -0.349 0.000 1.343 240 I CB -0.486 37.183 38.000 -0.552 0.000 1.046 240 I HN 0.381 nan 8.210 nan 0.000 0.405 241 Q N 1.187 120.856 119.800 -0.218 0.000 2.224 241 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 241 Q C 2.211 178.216 176.000 0.008 0.000 0.970 241 Q CA 1.441 57.167 55.803 -0.128 0.000 0.865 241 Q CB -0.472 28.185 28.738 -0.135 0.000 0.922 241 Q HN 0.466 nan 8.270 nan 0.000 0.445 242 A N 1.514 124.388 122.820 0.090 0.000 1.902 242 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 242 A C 1.947 179.693 177.584 0.270 0.000 1.181 242 A CA 1.720 53.914 52.037 0.262 0.000 0.623 242 A CB -0.933 18.291 19.000 0.374 0.000 0.818 242 A HN 0.685 nan 8.150 nan 0.000 0.443 243 H N 0.063 119.183 119.070 0.084 0.000 2.321 243 H HA 0.039 4.595 4.556 -0.000 0.000 0.300 243 H C 2.117 177.463 175.328 0.030 0.000 1.087 243 H CA 2.137 58.239 56.048 0.090 0.000 1.319 243 H CB -0.387 29.347 29.762 -0.047 0.000 1.379 243 H HN 0.350 nan 8.280 nan 0.000 0.501 244 A N 0.554 123.222 122.820 -0.253 0.000 1.908 244 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 244 A C 2.428 179.916 177.584 -0.160 0.000 1.181 244 A CA 1.842 53.714 52.037 -0.274 0.000 0.627 244 A CB -0.507 18.393 19.000 -0.167 0.000 0.818 244 A HN 0.379 nan 8.150 nan 0.000 0.445 245 R N -0.297 120.150 120.500 -0.089 0.000 2.092 245 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 245 R C 2.286 178.506 176.300 -0.133 0.000 1.119 245 R CA 1.455 57.514 56.100 -0.068 0.000 0.970 245 R CB -0.832 29.463 30.300 -0.009 0.000 0.864 245 R HN 0.498 nan 8.270 nan 0.000 0.440 246 A N -0.920 121.801 122.820 -0.164 0.000 1.969 246 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 246 A C 2.020 179.448 177.584 -0.260 0.000 1.169 246 A CA 1.200 53.056 52.037 -0.301 0.000 0.635 246 A CB -0.725 18.035 19.000 -0.399 0.000 0.810 246 A HN 0.470 nan 8.150 nan 0.000 0.445 247 Y N 1.277 121.347 120.300 -0.383 0.000 2.089 247 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 247 Y C 1.936 177.698 175.900 -0.230 0.000 1.139 247 Y CA 2.192 60.097 58.100 -0.325 0.000 1.123 247 Y CB -0.255 37.965 38.460 -0.400 0.000 0.980 247 Y HN 0.345 nan 8.280 nan 0.000 0.493 248 D N -0.157 120.239 120.400 -0.007 0.000 2.116 248 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 248 D C 2.367 178.562 176.300 -0.176 0.000 0.998 248 D CA 1.617 55.573 54.000 -0.073 0.000 0.836 248 D CB -1.041 39.743 40.800 -0.027 0.000 0.951 248 D HN 0.563 nan 8.370 nan 0.000 0.449 249 G N 0.709 109.387 108.800 -0.203 0.000 2.446 249 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 249 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 249 G C 1.810 176.545 174.900 -0.275 0.000 1.168 249 G CA 0.619 45.578 45.100 -0.236 0.000 0.771 249 G HN 0.292 nan 8.290 nan 0.000 0.551 250 I N 0.157 120.513 120.570 -0.356 0.000 2.252 250 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 250 I C 2.650 178.552 176.117 -0.357 0.000 1.102 250 I CA 0.889 61.927 61.300 -0.437 0.000 1.385 250 I CB -0.062 37.577 38.000 -0.602 0.000 1.064 250 I HN -0.021 nan 8.210 nan 0.000 0.414 251 K N 0.725 120.900 120.400 -0.375 0.000 2.280 251 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 251 K C 2.215 178.710 176.600 -0.175 0.000 1.047 251 K CA 1.585 57.693 56.287 -0.298 0.000 0.942 251 K CB -0.427 31.846 32.500 -0.377 0.000 0.739 251 K HN 0.438 nan 8.250 nan 0.000 0.457 252 S N -0.465 115.136 115.700 -0.165 0.000 2.481 252 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 252 S C 1.710 176.260 174.600 -0.084 0.000 0.996 252 S CA 0.678 58.810 58.200 -0.113 0.000 0.942 252 S CB 0.114 63.242 63.200 -0.119 0.000 0.768 252 S HN -0.004 nan 8.310 nan 0.000 0.520 253 V N 0.337 120.198 119.914 -0.089 0.000 3.502 253 V HA 0.415 4.534 4.120 -0.000 0.000 0.288 253 V C 0.462 176.556 176.094 0.000 0.000 1.461 253 V CA 0.453 62.745 62.300 -0.013 0.000 1.029 253 V CB 0.548 32.386 31.823 0.026 0.000 0.843 253 V HN 0.586 nan 8.190 nan 0.000 0.438 254 S N -0.445 115.226 115.700 -0.048 0.000 2.556 254 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 254 S C -0.006 174.589 174.600 -0.009 0.000 1.135 254 S CA -0.632 57.568 58.200 -0.001 0.000 0.858 254 S CB 2.054 65.283 63.200 0.048 0.000 1.114 254 S HN -0.013 nan 8.310 nan 0.000 0.468 255 K N 1.727 122.146 120.400 0.032 0.000 2.393 255 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 255 K C 0.174 176.814 176.600 0.066 0.000 1.026 255 K CA 0.214 56.520 56.287 0.032 0.000 1.064 255 K CB -0.073 32.447 32.500 0.034 0.000 0.833 255 K HN 0.541 nan 8.250 nan 0.000 0.521 256 K N 1.786 122.252 120.400 0.110 0.000 2.180 256 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 256 K C -2.479 174.247 176.600 0.210 0.000 1.014 256 K CA -1.686 54.689 56.287 0.147 0.000 0.913 256 K CB -0.086 32.492 32.500 0.130 0.000 1.008 256 K HN -0.163 nan 8.250 nan 0.000 0.490 257 P HA 0.051 nan 4.420 nan 0.000 0.271 257 P C -1.058 176.550 177.300 0.512 0.000 1.216 257 P CA -0.237 63.100 63.100 0.395 0.000 0.776 257 P CB 0.650 32.639 31.700 0.481 0.000 0.881 258 V N 3.225 123.407 119.914 0.448 0.000 2.407 258 V HA 0.695 4.815 4.120 -0.000 0.000 0.291 258 V C 0.724 176.904 176.094 0.143 0.000 1.018 258 V CA -0.173 62.334 62.300 0.345 0.000 0.842 258 V CB 1.319 33.182 31.823 0.066 0.000 0.996 258 V HN 0.787 nan 8.190 nan 0.000 0.426 259 G N 3.601 112.178 108.800 -0.372 0.000 3.217 259 G HA2 0.878 4.838 3.960 -0.000 0.000 0.213 259 G HA3 0.878 4.838 3.960 -0.000 0.000 0.213 259 G C -1.260 173.252 174.900 -0.646 0.000 1.294 259 G CA -0.638 43.773 45.100 -1.148 0.000 0.987 259 G HN 0.598 nan 8.290 nan 0.000 0.584 260 I N -0.783 119.329 120.570 -0.763 0.000 2.913 260 I HA 0.525 4.695 4.170 -0.000 0.000 0.302 260 I C -1.421 174.524 176.117 -0.288 0.000 1.246 260 I CA -1.106 59.972 61.300 -0.371 0.000 1.010 260 I CB 2.527 40.310 38.000 -0.362 0.000 1.259 260 I HN 0.296 nan 8.210 nan 0.000 0.434 261 I N 5.703 126.217 120.570 -0.094 0.000 2.433 261 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 261 I C -1.551 174.622 176.117 0.092 0.000 1.001 261 I CA -0.647 60.664 61.300 0.018 0.000 1.119 261 I CB 1.891 39.907 38.000 0.026 0.000 1.289 261 I HN 0.422 nan 8.210 nan 0.000 0.438 262 Y N 4.477 124.774 120.300 -0.005 0.000 2.545 262 Y HA 0.708 5.258 4.550 -0.000 0.000 0.348 262 Y C -0.431 175.487 175.900 0.031 0.000 1.002 262 Y CA -0.957 57.133 58.100 -0.016 0.000 1.039 262 Y CB 2.053 40.606 38.460 0.156 0.000 1.271 262 Y HN 0.567 nan 8.280 nan 0.000 0.467 263 A N 5.012 127.581 122.820 -0.419 0.000 2.279 263 A HA 0.453 4.773 4.320 -0.000 0.000 0.306 263 A C -0.856 176.670 177.584 -0.096 0.000 1.300 263 A CA -0.526 51.380 52.037 -0.219 0.000 0.925 263 A CB -0.285 18.537 19.000 -0.296 0.000 1.152 263 A HN 0.726 nan 8.150 nan 0.000 0.544 264 N N 0.863 119.619 118.700 0.093 0.000 2.370 264 N HA 0.563 5.303 4.740 -0.000 0.000 0.303 264 N C -0.842 174.709 175.510 0.067 0.000 1.103 264 N CA -0.194 52.969 53.050 0.188 0.000 0.848 264 N CB 2.000 40.690 38.487 0.337 0.000 1.235 264 N HN 0.566 nan 8.380 nan 0.000 0.496 265 S N -0.235 115.444 115.700 -0.034 0.000 2.548 265 S HA 0.366 4.836 4.470 -0.000 0.000 0.286 265 S C -0.902 173.509 174.600 -0.316 0.000 1.098 265 S CA -0.634 57.417 58.200 -0.247 0.000 0.930 265 S CB 1.217 64.100 63.200 -0.528 0.000 1.070 265 S HN 0.396 nan 8.310 nan 0.000 0.480 266 S N 3.501 119.160 115.700 -0.068 0.000 2.439 266 S HA 0.524 4.994 4.470 -0.000 0.000 0.282 266 S C -1.017 173.426 174.600 -0.263 0.000 1.170 266 S CA -0.508 57.676 58.200 -0.027 0.000 1.054 266 S CB -0.646 62.709 63.200 0.258 0.000 0.956 266 S HN 0.482 nan 8.310 nan 0.000 0.490 267 F N 4.262 124.204 119.950 -0.014 0.000 2.420 267 F HA 0.431 4.958 4.527 -0.000 0.000 0.352 267 F C 1.001 176.760 175.800 -0.070 0.000 1.108 267 F CA -0.299 57.656 58.000 -0.075 0.000 1.162 267 F CB 0.914 39.838 39.000 -0.127 0.000 1.118 267 F HN 0.368 nan 8.300 nan 0.000 0.510 268 Q N 4.965 124.771 119.800 0.009 0.000 2.375 268 Q HA 0.377 4.717 4.340 -0.000 0.000 0.271 268 Q C -2.700 173.259 176.000 -0.068 0.000 1.074 268 Q CA -2.274 53.501 55.803 -0.045 0.000 0.808 268 Q CB 2.498 31.126 28.738 -0.183 0.000 1.327 268 Q HN 0.259 nan 8.270 nan 0.000 0.441 269 P HA 0.063 nan 4.420 nan 0.000 0.281 269 P C 0.609 177.852 177.300 -0.096 0.000 1.252 269 P CA -0.405 62.665 63.100 -0.051 0.000 0.778 269 P CB 1.069 32.759 31.700 -0.017 0.000 0.895 270 L N 3.734 124.890 121.223 -0.113 0.000 1.989 270 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 270 L C 1.070 177.900 176.870 -0.067 0.000 1.071 270 L CA 2.553 57.309 54.840 -0.139 0.000 0.749 270 L CB -0.950 41.053 42.059 -0.093 0.000 0.890 270 L HN 0.583 nan 8.230 nan 0.000 0.431 271 T N -4.446 110.090 114.554 -0.030 0.000 2.926 271 T HA 0.282 4.632 4.350 -0.000 0.000 0.289 271 T C 0.538 175.237 174.700 -0.002 0.000 1.054 271 T CA -0.107 61.989 62.100 -0.007 0.000 1.015 271 T CB 1.119 69.990 68.868 0.005 0.000 1.167 271 T HN 0.327 nan 8.240 nan 0.000 0.526 272 D N -0.342 120.062 120.400 0.007 0.000 2.384 272 D HA -0.058 4.582 4.640 -0.000 0.000 0.222 272 D C 1.052 177.357 176.300 0.009 0.000 0.976 272 D CA 0.263 54.269 54.000 0.010 0.000 0.915 272 D CB -0.248 40.560 40.800 0.015 0.000 0.896 272 D HN 0.352 nan 8.370 nan 0.000 0.523 273 K N 0.209 120.613 120.400 0.007 0.000 2.437 273 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 273 K C 0.164 176.767 176.600 0.006 0.000 1.024 273 K CA 0.078 56.369 56.287 0.008 0.000 1.148 273 K CB 0.142 32.648 32.500 0.010 0.000 0.860 273 K HN 0.357 nan 8.250 nan 0.000 0.515 274 D N -0.211 120.190 120.400 0.002 0.000 2.535 274 D HA 0.214 4.854 4.640 -0.000 0.000 0.229 274 D C 1.224 177.517 176.300 -0.012 0.000 1.238 274 D CA -0.099 53.900 54.000 -0.002 0.000 0.824 274 D CB 0.444 41.241 40.800 -0.004 0.000 1.045 274 D HN 0.171 nan 8.370 nan 0.000 0.500 275 M N 0.240 119.836 119.600 -0.006 0.000 2.159 275 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 275 M C 1.950 178.237 176.300 -0.022 0.000 1.063 275 M CA 1.263 56.558 55.300 -0.007 0.000 1.110 275 M CB -0.238 32.364 32.600 0.003 0.000 1.374 275 M HN 0.081 nan 8.290 nan 0.000 0.411 276 E N 0.251 120.438 120.200 -0.021 0.000 2.106 276 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 276 E C 2.005 178.564 176.600 -0.068 0.000 0.984 276 E CA 1.084 57.466 56.400 -0.030 0.000 0.806 276 E CB 0.119 29.811 29.700 -0.013 0.000 0.750 276 E HN 0.453 nan 8.360 nan 0.000 0.458 277 A N 0.631 123.413 122.820 -0.064 0.000 1.908 277 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 277 A C 2.416 179.821 177.584 -0.299 0.000 1.181 277 A CA 1.346 53.311 52.037 -0.121 0.000 0.627 277 A CB -0.673 18.318 19.000 -0.016 0.000 0.818 277 A HN 0.174 nan 8.150 nan 0.000 0.445 278 V N -0.161 119.645 119.914 -0.179 0.000 2.295 278 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 278 V C 2.441 178.386 176.094 -0.248 0.000 1.049 278 V CA 2.362 64.557 62.300 -0.174 0.000 1.024 278 V CB -0.809 30.994 31.823 -0.034 0.000 0.648 278 V HN 0.651 nan 8.190 nan 0.000 0.447 279 E N -0.472 119.638 120.200 -0.151 0.000 2.058 279 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 279 E C 2.258 178.755 176.600 -0.172 0.000 0.997 279 E CA 1.789 58.133 56.400 -0.095 0.000 0.801 279 E CB -0.223 29.458 29.700 -0.032 0.000 0.746 279 E HN 0.539 nan 8.360 nan 0.000 0.450 280 M N 0.108 119.556 119.600 -0.254 0.000 2.117 280 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 280 M C 2.497 178.481 176.300 -0.528 0.000 1.065 280 M CA 1.502 56.635 55.300 -0.279 0.000 1.114 280 M CB -0.255 32.227 32.600 -0.196 0.000 1.361 280 M HN 0.133 nan 8.290 nan 0.000 0.408 281 A N 0.436 122.624 122.820 -1.054 0.000 1.902 281 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 281 A C 1.931 178.864 177.584 -1.085 0.000 1.181 281 A CA 1.843 53.111 52.037 -1.281 0.000 0.623 281 A CB -0.739 17.334 19.000 -1.546 0.000 0.818 281 A HN 0.554 nan 8.150 nan 0.000 0.443 282 E N -0.093 119.596 120.200 -0.851 0.000 2.077 282 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 282 E C 1.809 178.108 176.600 -0.501 0.000 0.989 282 E CA 1.120 57.105 56.400 -0.691 0.000 0.800 282 E CB -0.236 29.190 29.700 -0.456 0.000 0.746 282 E HN 0.551 nan 8.360 nan 0.000 0.452 283 N N 1.259 119.876 118.700 -0.138 0.000 2.043 283 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 283 N C 1.356 176.970 175.510 0.173 0.000 1.037 283 N CA 1.317 54.454 53.050 0.144 0.000 0.851 283 N CB -0.367 38.201 38.487 0.136 0.000 1.027 283 N HN 0.126 nan 8.380 nan 0.000 0.422 284 D N 0.056 120.465 120.400 0.014 0.000 2.269 284 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 284 D C 0.969 177.372 176.300 0.172 0.000 0.963 284 D CA 0.707 54.718 54.000 0.018 0.000 0.864 284 D CB -0.090 40.714 40.800 0.007 0.000 0.936 284 D HN 0.320 nan 8.370 nan 0.000 0.505 285 N N -0.739 118.065 118.700 0.172 0.000 2.210 285 N HA 0.120 4.860 4.740 -0.000 0.000 0.203 285 N C 1.384 177.143 175.510 0.414 0.000 1.175 285 N CA 0.068 53.304 53.050 0.310 0.000 0.894 285 N CB 1.732 40.327 38.487 0.180 0.000 1.041 285 N HN 0.078 nan 8.380 nan 0.000 0.506 286 R N -0.730 119.893 120.500 0.205 0.000 3.749 286 R HA 0.181 4.520 4.340 -0.000 0.000 0.142 286 R C 1.028 177.422 176.300 0.156 0.000 0.750 286 R CA -0.040 56.078 56.100 0.029 0.000 1.004 286 R CB -0.204 29.787 30.300 -0.516 0.000 1.509 286 R HN -0.016 nan 8.270 nan 0.000 0.494 287 W N 1.598 123.026 121.300 0.212 0.000 2.388 287 W HA -0.152 4.508 4.660 -0.000 0.000 0.294 287 W C 1.992 178.634 176.519 0.205 0.000 1.212 287 W CA 0.358 57.831 57.345 0.214 0.000 1.271 287 W CB -0.297 29.235 29.460 0.121 0.000 1.126 287 W HN 0.369 nan 8.180 nan 0.000 0.535 288 W N 0.484 121.989 121.300 0.343 0.000 2.321 288 W HA -0.282 4.378 4.660 -0.000 0.000 0.306 288 W C 1.778 178.397 176.519 0.167 0.000 1.217 288 W CA 1.074 58.545 57.345 0.210 0.000 1.257 288 W CB -1.923 27.626 29.460 0.148 0.000 1.145 288 W HN 0.018 nan 8.180 nan 0.000 0.509 289 F N 0.708 119.891 119.950 -1.279 0.000 2.084 289 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 289 F C 2.327 177.655 175.800 -0.787 0.000 1.111 289 F CA 2.247 59.422 58.000 -1.375 0.000 1.224 289 F CB -0.949 37.225 39.000 -1.377 0.000 0.991 289 F HN -0.272 nan 8.300 nan 0.000 0.471 290 F N 0.514 120.345 119.950 -0.197 0.000 2.293 290 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 290 F C 2.153 177.796 175.800 -0.261 0.000 1.089 290 F CA 1.091 58.953 58.000 -0.230 0.000 1.377 290 F CB -0.629 38.333 39.000 -0.063 0.000 1.051 290 F HN -0.079 nan 8.300 nan 0.000 0.511 291 D N 0.227 120.700 120.400 0.121 0.000 2.178 291 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 291 D C 2.281 178.527 176.300 -0.090 0.000 0.980 291 D CA 1.260 55.303 54.000 0.072 0.000 0.842 291 D CB -0.425 40.468 40.800 0.156 0.000 0.948 291 D HN 0.257 nan 8.370 nan 0.000 0.472 292 A N 0.902 123.588 122.820 -0.224 0.000 1.872 292 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 292 A C 2.210 179.582 177.584 -0.354 0.000 1.187 292 A CA 1.188 53.046 52.037 -0.299 0.000 0.614 292 A CB -0.623 18.125 19.000 -0.420 0.000 0.826 292 A HN 0.394 nan 8.150 nan 0.000 0.442 293 I N -4.045 116.234 120.570 -0.485 0.000 3.728 293 I HA 0.233 4.403 4.170 -0.000 0.000 0.307 293 I C 1.539 177.464 176.117 -0.320 0.000 1.276 293 I CA 0.613 61.663 61.300 -0.417 0.000 1.285 293 I CB 0.076 37.749 38.000 -0.544 0.000 1.038 293 I HN 0.188 nan 8.210 nan 0.000 0.445 294 I N 0.628 121.023 120.570 -0.291 0.000 3.300 294 I HA 0.139 4.309 4.170 -0.000 0.000 0.279 294 I C 2.124 178.149 176.117 -0.153 0.000 1.172 294 I CA 0.281 61.435 61.300 -0.242 0.000 1.431 294 I CB 0.066 37.862 38.000 -0.341 0.000 1.240 294 I HN 0.016 nan 8.210 nan 0.000 0.453 295 R N 0.714 121.144 120.500 -0.117 0.000 2.397 295 R HA 0.296 4.636 4.340 -0.000 0.000 0.241 295 R C 1.197 177.456 176.300 -0.069 0.000 0.914 295 R CA 0.598 56.660 56.100 -0.062 0.000 1.071 295 R CB 0.888 31.182 30.300 -0.010 0.000 1.116 295 R HN 0.385 nan 8.270 nan 0.000 0.524 296 G N 1.917 110.652 108.800 -0.107 0.000 2.168 296 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.263 296 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.263 296 G C -0.252 174.606 174.900 -0.070 0.000 0.977 296 G CA 0.186 45.225 45.100 -0.102 0.000 0.659 296 G HN 0.411 nan 8.290 nan 0.000 0.533 297 E N -0.232 119.939 120.200 -0.050 0.000 2.223 297 E HA 0.643 4.993 4.350 -0.000 0.000 0.282 297 E C 0.076 176.682 176.600 0.010 0.000 1.046 297 E CA -0.094 56.303 56.400 -0.005 0.000 0.857 297 E CB 1.476 31.189 29.700 0.022 0.000 1.055 297 E HN 0.460 nan 8.360 nan 0.000 0.409 298 I N 1.437 122.031 120.570 0.040 0.000 3.006 298 I HA 0.232 4.402 4.170 -0.000 0.000 0.306 298 I C -1.020 175.177 176.117 0.134 0.000 1.250 298 I CA -0.493 60.865 61.300 0.096 0.000 0.996 298 I CB 2.669 40.695 38.000 0.044 0.000 1.261 298 I HN 0.313 nan 8.210 nan 0.000 0.442 299 T N 5.119 119.782 114.554 0.181 0.000 2.771 299 T HA 0.476 4.826 4.350 -0.000 0.000 0.281 299 T C -0.377 174.420 174.700 0.162 0.000 0.982 299 T CA -0.336 61.844 62.100 0.132 0.000 0.978 299 T CB 1.106 70.025 68.868 0.086 0.000 0.930 299 T HN 0.497 nan 8.240 nan 0.000 0.447 304 K N 3.022 123.435 120.400 0.020 0.000 2.253 304 K HA 0.599 4.919 4.320 -0.000 0.000 0.277 304 K C -0.043 176.575 176.600 0.030 0.000 1.053 304 K CA -0.486 55.821 56.287 0.034 0.000 0.892 304 K CB 0.679 33.197 32.500 0.031 0.000 1.102 304 K HN 0.574 nan 8.250 nan 0.000 0.469 305 I N -1.638 118.955 120.570 0.040 0.000 3.108 305 I HA 0.591 4.761 4.170 -0.000 0.000 0.312 305 I C -0.870 175.261 176.117 0.022 0.000 1.095 305 I CA -1.442 59.876 61.300 0.030 0.000 1.000 305 I CB 1.985 40.008 38.000 0.038 0.000 1.229 305 I HN 0.102 nan 8.210 nan 0.000 0.454 306 V N 2.754 122.674 119.914 0.010 0.000 2.409 306 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 306 V C -0.106 175.983 176.094 -0.008 0.000 1.020 306 V CA -0.487 61.810 62.300 -0.004 0.000 0.848 306 V CB 1.297 33.115 31.823 -0.009 0.000 0.990 306 V HN 0.642 nan 8.190 nan 0.000 0.430 307 R N 2.825 123.311 120.500 -0.023 0.000 2.229 307 R HA 0.322 4.662 4.340 -0.000 0.000 0.332 307 R C 0.184 176.458 176.300 -0.043 0.000 0.989 307 R CA -0.595 55.489 56.100 -0.027 0.000 0.842 307 R CB 1.255 31.533 30.300 -0.036 0.000 1.119 307 R HN 0.676 nan 8.270 nan 0.000 0.456 308 D N 1.803 122.185 120.400 -0.030 0.000 2.219 308 D HA -0.179 4.461 4.640 -0.000 0.000 0.205 308 D C 1.117 177.391 176.300 -0.043 0.000 0.970 308 D CA 1.319 55.299 54.000 -0.034 0.000 0.851 308 D CB 0.216 41.004 40.800 -0.020 0.000 0.943 308 D HN 0.658 nan 8.370 nan 0.000 0.488 309 D N 0.444 120.820 120.400 -0.042 0.000 2.317 309 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 309 D C 2.041 178.292 176.300 -0.083 0.000 0.966 309 D CA 0.276 54.248 54.000 -0.046 0.000 0.876 309 D CB -0.121 40.662 40.800 -0.028 0.000 0.927 309 D HN 0.269 nan 8.370 nan 0.000 0.519 310 L N -0.146 121.014 121.223 -0.105 0.000 2.253 310 L HA 0.103 4.443 4.340 -0.000 0.000 0.205 310 L C 1.543 178.310 176.870 -0.172 0.000 1.078 310 L CA -0.139 54.608 54.840 -0.155 0.000 0.805 310 L CB -0.260 41.693 42.059 -0.178 0.000 0.963 310 L HN -0.160 nan 8.230 nan 0.000 0.459 311 K N 1.022 121.342 120.400 -0.132 0.000 2.524 311 K HA 0.067 4.387 4.320 -0.000 0.000 0.279 311 K C 0.978 177.488 176.600 -0.151 0.000 0.993 311 K CA 0.942 57.154 56.287 -0.126 0.000 1.030 311 K CB 0.283 32.734 32.500 -0.081 0.000 0.891 311 K HN 0.274 nan 8.250 nan 0.000 0.488 312 G N 3.363 112.062 108.800 -0.168 0.000 2.153 312 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 312 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 312 G C 0.102 174.793 174.900 -0.348 0.000 0.994 312 G CA 0.382 45.374 45.100 -0.180 0.000 0.698 312 G HN 0.630 nan 8.290 nan 0.000 0.521 313 R N -0.718 119.491 120.500 -0.485 0.000 4.394 313 R HA 0.672 5.012 4.340 -0.000 0.000 0.257 313 R C -0.295 175.463 176.300 -0.903 0.000 1.727 313 R CA -0.068 55.417 56.100 -1.025 0.000 1.497 313 R CB 0.027 29.922 30.300 -0.676 0.000 1.406 313 R HN 0.361 nan 8.270 nan 0.000 0.745 314 L N -0.574 120.285 121.223 -0.607 0.000 2.641 314 L HA 0.291 4.631 4.340 -0.000 0.000 0.261 314 L C -0.687 176.171 176.870 -0.019 0.000 0.926 314 L CA -0.022 54.693 54.840 -0.208 0.000 0.917 314 L CB 2.216 44.162 42.059 -0.188 0.000 1.361 314 L HN 0.096 nan 8.230 nan 0.000 0.417 315 D N 3.134 123.610 120.400 0.128 0.000 2.380 315 D HA 0.164 4.804 4.640 -0.000 0.000 0.212 315 D C -0.557 175.813 176.300 0.117 0.000 1.021 315 D CA 0.933 55.068 54.000 0.225 0.000 0.884 315 D CB 0.545 41.596 40.800 0.419 0.000 1.001 315 D HN 0.488 nan 8.370 nan 0.000 0.506 316 W N 0.266 121.460 121.300 -0.177 0.000 3.146 316 W HA 0.502 5.162 4.660 -0.000 0.000 0.319 316 W C -2.123 174.282 176.519 -0.190 0.000 1.258 316 W CA -0.912 56.175 57.345 -0.430 0.000 1.189 316 W CB 0.270 29.212 29.460 -0.863 0.000 1.412 316 W HN -0.408 nan 8.180 nan 0.000 0.567 317 I N 2.425 123.010 120.570 0.025 0.000 2.406 317 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 317 I C 0.668 176.868 176.117 0.139 0.000 0.999 317 I CA -0.730 60.483 61.300 -0.144 0.000 1.124 317 I CB 1.916 39.630 38.000 -0.476 0.000 1.289 317 I HN 0.623 nan 8.210 nan 0.000 0.441 318 G N 5.994 114.836 108.800 0.070 0.000 2.327 318 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 318 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 318 G C -0.492 174.502 174.900 0.157 0.000 1.113 318 G CA -0.246 45.041 45.100 0.312 0.000 0.921 318 G HN 0.355 nan 8.290 nan 0.000 0.425 319 V N 4.017 124.035 119.914 0.173 0.000 2.385 319 V HA 0.181 4.301 4.120 -0.000 0.000 0.269 319 V C -0.357 175.842 176.094 0.176 0.000 1.043 319 V CA -0.972 61.431 62.300 0.172 0.000 0.906 319 V CB 0.877 32.814 31.823 0.190 0.000 0.995 319 V HN 0.607 nan 8.190 nan 0.000 0.467 320 N N 4.142 122.939 118.700 0.162 0.000 2.425 320 N HA 0.449 5.189 4.740 -0.000 0.000 0.268 320 N C -1.115 174.448 175.510 0.088 0.000 0.991 320 N CA -0.280 52.811 53.050 0.069 0.000 0.931 320 N CB 1.251 39.772 38.487 0.056 0.000 1.130 320 N HN 0.696 nan 8.380 nan 0.000 0.493 321 Y N 2.232 122.411 120.300 -0.202 0.000 2.386 321 Y HA 0.332 4.882 4.550 -0.000 0.000 0.334 321 Y C -0.857 174.859 175.900 -0.307 0.000 1.002 321 Y CA -0.599 57.435 58.100 -0.111 0.000 1.068 321 Y CB 0.761 39.248 38.460 0.045 0.000 1.203 321 Y HN 0.563 nan 8.280 nan 0.000 0.443 322 Y N 2.067 121.903 120.300 -0.774 0.000 2.652 322 Y HA 0.364 4.914 4.550 -0.000 0.000 0.275 322 Y C 1.020 176.617 175.900 -0.505 0.000 1.133 322 Y CA 0.669 58.532 58.100 -0.394 0.000 1.246 322 Y CB 1.235 39.616 38.460 -0.132 0.000 1.334 322 Y HN 0.614 nan 8.280 nan 0.000 0.493 323 T N -0.446 113.682 114.554 -0.710 0.000 2.658 323 T HA 0.413 4.763 4.350 -0.000 0.000 0.305 323 T C -1.620 173.008 174.700 -0.121 0.000 1.551 323 T CA -0.977 61.021 62.100 -0.170 0.000 0.985 323 T CB 0.925 69.817 68.868 0.039 0.000 1.731 323 T HN 0.194 nan 8.240 nan 0.000 0.486 324 R N 0.138 120.626 120.500 -0.020 0.000 2.608 324 R HA 0.851 5.191 4.340 -0.000 0.000 0.255 324 R C -0.952 175.162 176.300 -0.310 0.000 1.086 324 R CA -0.689 55.309 56.100 -0.169 0.000 1.125 324 R CB 0.760 30.772 30.300 -0.479 0.000 1.193 324 R HN 0.468 nan 8.270 nan 0.000 0.553 325 T N 0.730 115.041 114.554 -0.404 0.000 2.881 325 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 325 T C -0.894 173.679 174.700 -0.211 0.000 1.000 325 T CA -0.703 61.200 62.100 -0.329 0.000 0.978 325 T CB 1.815 70.470 68.868 -0.356 0.000 0.997 325 T HN 0.331 nan 8.240 nan 0.000 0.443 326 V N 4.398 124.198 119.914 -0.190 0.000 2.439 326 V HA 0.619 4.739 4.120 -0.000 0.000 0.282 326 V C 0.279 176.331 176.094 -0.070 0.000 1.039 326 V CA -0.571 61.589 62.300 -0.232 0.000 0.913 326 V CB 1.275 32.738 31.823 -0.599 0.000 0.983 326 V HN 0.774 nan 8.190 nan 0.000 0.460 327 V N 2.952 122.856 119.914 -0.016 0.000 2.864 327 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 327 V C -0.642 175.473 176.094 0.035 0.000 1.073 327 V CA -0.973 61.373 62.300 0.076 0.000 0.956 327 V CB 1.873 33.767 31.823 0.118 0.000 1.023 327 V HN 0.969 nan 8.190 nan 0.000 0.435 328 K N 1.445 121.894 120.400 0.082 0.000 2.435 328 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 328 K C -0.716 175.940 176.600 0.092 0.000 0.954 328 K CA -1.122 55.199 56.287 0.057 0.000 0.820 328 K CB 2.060 34.583 32.500 0.037 0.000 1.292 328 K HN 0.485 nan 8.250 nan 0.000 0.436 329 R N 1.059 121.598 120.500 0.064 0.000 2.590 329 R HA 0.271 4.611 4.340 -0.000 0.000 0.274 329 R C -0.514 175.816 176.300 0.050 0.000 1.061 329 R CA 0.063 56.203 56.100 0.066 0.000 1.081 329 R CB 0.902 31.226 30.300 0.039 0.000 0.984 329 R HN 0.817 nan 8.270 nan 0.000 0.448 330 T N 1.524 116.105 114.554 0.046 0.000 2.916 330 T HA 0.327 4.677 4.350 -0.000 0.000 0.292 330 T C 1.392 176.098 174.700 0.010 0.000 1.064 330 T CA 0.010 62.120 62.100 0.016 0.000 1.011 330 T CB 1.716 70.578 68.868 -0.009 0.000 1.152 330 T HN 0.577 nan 8.240 nan 0.000 0.510 331 E N 0.954 121.155 120.200 0.001 0.000 2.038 331 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 331 E C 2.343 178.938 176.600 -0.009 0.000 1.000 331 E CA 2.342 58.740 56.400 -0.002 0.000 0.803 331 E CB -1.408 nan 29.700 nan 0.000 0.750 331 E HN 0.733 nan 8.360 nan 0.000 0.448 332 K N -0.370 120.017 120.400 -0.021 0.000 2.209 332 K HA 0.326 4.646 4.320 -0.000 0.000 0.204 332 K C 1.974 178.552 176.600 -0.037 0.000 1.048 332 K CA 2.192 58.457 56.287 -0.036 0.000 0.940 332 K CB -0.398 nan 32.500 nan 0.000 0.729 332 K HN 1.252 nan 8.250 nan 0.000 0.451 333 G N -2.124 106.664 108.800 -0.019 0.000 2.033 333 G HA2 0.318 4.278 3.960 -0.000 0.000 0.088 333 G HA3 0.318 4.278 3.960 -0.000 0.000 0.088 333 G C -0.628 174.338 174.900 0.110 0.000 0.790 333 G CA 0.343 45.461 45.100 0.030 0.000 1.131 333 G HN 1.170 nan 8.290 nan 0.000 0.361 334 Y N -0.206 120.066 120.300 -0.046 0.000 2.581 334 Y HA 0.761 5.311 4.550 -0.000 0.000 0.337 334 Y C -0.755 175.125 175.900 -0.033 0.000 1.108 334 Y CA -1.077 57.000 58.100 -0.039 0.000 1.033 334 Y CB 1.519 39.948 38.460 -0.052 0.000 1.318 334 Y HN 1.104 nan 8.280 nan 0.000 0.459 335 V N -0.622 119.299 119.914 0.012 0.000 2.914 335 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 335 V C -0.399 175.774 176.094 0.131 0.000 1.084 335 V CA -0.977 61.298 62.300 -0.042 0.000 0.963 335 V CB 1.469 33.270 31.823 -0.037 0.000 1.025 335 V HN 0.908 nan 8.190 nan 0.000 0.432 336 S N 3.148 118.916 115.700 0.112 0.000 2.565 336 S HA 0.701 5.171 4.470 -0.000 0.000 0.274 336 S C -0.287 174.360 174.600 0.077 0.000 1.309 336 S CA -0.456 57.820 58.200 0.127 0.000 1.043 336 S CB 0.763 64.038 63.200 0.126 0.000 0.939 336 S HN 0.624 nan 8.310 nan 0.000 0.504 337 L N 2.337 123.609 121.223 0.083 0.000 2.295 337 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 337 L C 1.081 178.033 176.870 0.137 0.000 1.035 337 L CA -0.739 54.179 54.840 0.130 0.000 0.806 337 L CB 0.920 43.101 42.059 0.204 0.000 1.214 337 L HN 0.744 nan 8.230 nan 0.000 0.426 338 G N 0.553 109.404 108.800 0.084 0.000 2.594 338 G HA2 0.393 4.353 3.960 -0.000 0.000 0.243 338 G HA3 0.393 4.353 3.960 -0.000 0.000 0.243 338 G C 0.899 175.794 174.900 -0.009 0.000 1.229 338 G CA 0.435 45.558 45.100 0.037 0.000 0.843 338 G HN 1.028 nan 8.290 nan 0.000 0.578 339 G N -0.893 107.864 108.800 -0.073 0.000 2.176 339 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 339 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 339 G C 0.068 174.715 174.900 -0.422 0.000 0.979 339 G CA 0.854 45.812 45.100 -0.238 0.000 0.641 339 G HN 0.851 nan 8.290 nan 0.000 0.530 340 Y N -0.841 119.436 120.300 -0.038 0.000 2.634 340 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 340 Y C 1.361 177.188 175.900 -0.122 0.000 1.058 340 Y CA 0.066 58.127 58.100 -0.066 0.000 1.081 340 Y CB 1.147 39.544 38.460 -0.104 0.000 1.295 340 Y HN 1.115 nan 8.280 nan 0.000 0.487 341 G N 1.072 109.903 108.800 0.052 0.000 2.622 341 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.307 341 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.307 341 G C 0.498 175.357 174.900 -0.069 0.000 1.226 341 G CA 1.115 46.160 45.100 -0.091 0.000 0.997 341 G HN 1.243 nan 8.290 nan 0.000 0.551 342 H N 0.385 119.366 119.070 -0.148 0.000 2.539 342 H HA 0.486 5.042 4.556 -0.000 0.000 0.267 342 H C 1.738 177.082 175.328 0.027 0.000 0.982 342 H CA 1.030 56.938 56.048 -0.234 0.000 1.146 342 H CB -0.249 29.066 29.762 -0.746 0.000 1.382 342 H HN 0.827 nan 8.280 nan 0.000 0.577 343 G N 0.317 109.087 108.800 -0.049 0.000 3.959 343 G HA2 0.281 4.241 3.960 -0.000 0.000 0.298 343 G HA3 0.281 4.241 3.960 -0.000 0.000 0.298 343 G C -0.475 174.468 174.900 0.073 0.000 1.211 343 G CA -0.261 44.867 45.100 0.047 0.000 1.001 343 G HN 0.383 nan 8.290 nan 0.000 0.561 344 C N -0.260 119.119 119.300 0.132 0.000 2.407 344 C HA 0.511 4.971 4.460 -0.000 0.000 0.366 344 C C 0.617 175.686 174.990 0.131 0.000 1.213 344 C CA -0.983 58.098 59.018 0.105 0.000 2.011 344 C CB 1.591 29.405 27.740 0.123 0.000 2.306 344 C HN 0.529 nan 8.230 nan 0.000 0.527 345 E N 0.506 120.763 120.200 0.094 0.000 2.398 345 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 345 E C -0.201 176.470 176.600 0.117 0.000 1.046 345 E CA 0.155 56.613 56.400 0.097 0.000 0.908 345 E CB 0.496 30.238 29.700 0.069 0.000 0.963 345 E HN 0.413 nan 8.360 nan 0.000 0.431 346 R N 1.978 122.543 120.500 0.108 0.000 2.543 346 R HA 0.060 4.400 4.340 -0.000 0.000 0.277 346 R C -0.155 176.195 176.300 0.083 0.000 1.074 346 R CA -0.035 56.122 56.100 0.096 0.000 1.076 346 R CB 0.011 30.349 30.300 0.064 0.000 0.993 346 R HN 0.619 nan 8.270 nan 0.000 0.459 347 N N 0.019 118.772 118.700 0.088 0.000 2.696 347 N HA -0.245 4.495 4.740 -0.000 0.000 0.256 347 N C -0.829 174.743 175.510 0.103 0.000 1.031 347 N CA 0.997 54.103 53.050 0.094 0.000 0.730 347 N CB -0.447 38.086 38.487 0.075 0.000 0.894 347 N HN 0.583 nan 8.380 nan 0.000 0.544 348 S N -1.472 114.297 115.700 0.114 0.000 3.629 348 S HA 0.780 5.250 4.470 -0.000 0.000 0.319 348 S C -1.413 173.249 174.600 0.103 0.000 1.149 348 S CA -0.422 57.846 58.200 0.114 0.000 1.099 348 S CB 1.563 64.820 63.200 0.095 0.000 1.433 348 S HN 0.028 nan 8.310 nan 0.000 0.736 349 V N 2.143 122.101 119.914 0.072 0.000 2.841 349 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 349 V C 0.058 176.167 176.094 0.025 0.000 1.090 349 V CA -0.309 62.013 62.300 0.036 0.000 0.930 349 V CB 1.984 33.780 31.823 -0.045 0.000 1.014 349 V HN 1.046 nan 8.190 nan 0.000 0.425 350 S N 4.361 120.080 115.700 0.032 0.000 2.617 350 S HA 0.349 4.819 4.470 -0.000 0.000 0.259 350 S C 1.140 175.672 174.600 -0.114 0.000 1.301 350 S CA -0.401 57.776 58.200 -0.037 0.000 0.984 350 S CB 0.429 63.642 63.200 0.020 0.000 0.954 350 S HN 0.565 nan 8.310 nan 0.000 0.572 351 L N 0.295 121.332 121.223 -0.310 0.000 2.261 351 L HA -0.077 4.263 4.340 -0.000 0.000 0.216 351 L C 2.522 179.334 176.870 -0.096 0.000 1.114 351 L CA 1.331 55.986 54.840 -0.309 0.000 0.777 351 L CB -0.833 40.851 42.059 -0.626 0.000 0.910 351 L HN 0.910 nan 8.230 nan 0.000 0.440 352 A N -0.500 122.336 122.820 0.027 0.000 2.278 352 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 352 A C 1.713 179.356 177.584 0.098 0.000 1.213 352 A CA 0.569 52.705 52.037 0.166 0.000 0.840 352 A CB -0.389 18.788 19.000 0.296 0.000 0.866 352 A HN 0.483 nan 8.150 nan 0.000 0.489 353 G N -1.026 107.797 108.800 0.038 0.000 2.153 353 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 353 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 353 G C 0.042 174.957 174.900 0.024 0.000 0.994 353 G CA 0.502 45.605 45.100 0.004 0.000 0.698 353 G HN 0.465 nan 8.290 nan 0.000 0.521 354 L N 1.798 123.077 121.223 0.093 0.000 2.334 354 L HA 0.474 4.814 4.340 -0.000 0.000 0.277 354 L C -1.476 175.474 176.870 0.134 0.000 1.075 354 L CA -2.380 52.545 54.840 0.142 0.000 0.804 354 L CB 1.270 43.498 42.059 0.282 0.000 1.174 354 L HN -0.076 nan 8.230 nan 0.000 0.438 355 P HA 0.095 nan 4.420 nan 0.000 0.271 355 P C -0.723 176.719 177.300 0.236 0.000 1.218 355 P CA -0.294 62.875 63.100 0.114 0.000 0.780 355 P CB 0.850 32.566 31.700 0.027 0.000 0.901 356 T N -1.161 113.518 114.554 0.207 0.000 2.940 356 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 356 T C 0.515 175.347 174.700 0.220 0.000 1.033 356 T CA -0.634 61.617 62.100 0.252 0.000 1.033 356 T CB 0.807 69.804 68.868 0.214 0.000 1.079 356 T HN 0.450 nan 8.240 nan 0.000 0.496 357 S N 0.824 116.657 115.700 0.223 0.000 2.652 357 S HA 0.229 4.699 4.470 -0.000 0.000 0.267 357 S C 0.530 175.147 174.600 0.027 0.000 1.201 357 S CA -0.431 57.834 58.200 0.108 0.000 0.996 357 S CB 0.059 63.283 63.200 0.040 0.000 1.054 357 S HN 0.673 nan 8.310 nan 0.000 0.561 358 D N -0.233 120.119 120.400 -0.081 0.000 2.271 358 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 358 D C 0.850 177.060 176.300 -0.150 0.000 0.983 358 D CA 1.044 54.964 54.000 -0.133 0.000 0.878 358 D CB -0.314 40.343 40.800 -0.238 0.000 0.920 358 D HN 0.505 nan 8.370 nan 0.000 0.479 359 F N -0.335 119.401 119.950 -0.357 0.000 2.749 359 F HA 0.302 4.829 4.527 -0.000 0.000 0.300 359 F C 1.653 177.309 175.800 -0.241 0.000 1.103 359 F CA 0.215 57.920 58.000 -0.492 0.000 1.342 359 F CB 0.379 38.622 39.000 -1.262 0.000 1.098 359 F HN 0.040 nan 8.300 nan 0.000 0.586 360 G N -0.252 108.643 108.800 0.158 0.000 2.149 360 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 360 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 360 G C -0.381 174.806 174.900 0.478 0.000 1.018 360 G CA -0.209 45.056 45.100 0.275 0.000 0.728 360 G HN 0.109 nan 8.290 nan 0.000 0.508 361 W N 0.866 122.278 121.300 0.186 0.000 2.433 361 W HA 0.649 5.309 4.660 -0.000 0.000 0.315 361 W C 0.457 177.117 176.519 0.235 0.000 1.087 361 W CA -2.054 55.398 57.345 0.177 0.000 1.205 361 W CB 0.763 30.318 29.460 0.159 0.000 1.288 361 W HN 0.288 nan 8.180 nan 0.000 0.504 362 E N 2.391 122.848 120.200 0.429 0.000 2.338 362 E HA 0.102 4.452 4.350 -0.000 0.000 0.272 362 E C -0.947 175.968 176.600 0.525 0.000 1.029 362 E CA -0.634 56.006 56.400 0.400 0.000 0.872 362 E CB 0.648 30.515 29.700 0.280 0.000 1.015 362 E HN 0.266 nan 8.360 nan 0.000 0.417 363 F N 5.627 125.827 119.950 0.417 0.000 2.494 363 F HA 0.186 4.713 4.527 -0.000 0.000 0.369 363 F C -0.844 175.247 175.800 0.485 0.000 1.098 363 F CA 0.141 58.423 58.000 0.471 0.000 1.154 363 F CB 0.091 39.306 39.000 0.357 0.000 1.103 363 F HN 0.423 nan 8.300 nan 0.000 0.549 364 F N 9.660 129.666 119.950 0.094 0.000 2.824 364 F HA 0.340 4.867 4.527 -0.000 0.000 0.368 364 F C -2.067 173.749 175.800 0.026 0.000 1.398 364 F CA -1.853 56.224 58.000 0.129 0.000 1.142 364 F CB 0.408 39.536 39.000 0.214 0.000 1.997 364 F HN 0.224 nan 8.300 nan 0.000 0.598 365 P HA -0.171 nan 4.420 nan 0.000 0.219 365 P C 0.995 177.975 177.300 -0.533 0.000 1.146 365 P CA 1.403 63.977 63.100 -0.878 0.000 0.808 365 P CB 0.420 31.500 31.700 -1.033 0.000 0.779 366 E N 0.184 120.008 120.200 -0.627 0.000 2.160 366 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 366 E C 2.375 178.820 176.600 -0.258 0.000 0.991 366 E CA 1.521 57.636 56.400 -0.475 0.000 0.810 366 E CB -1.525 27.793 29.700 -0.636 0.000 0.742 366 E HN 0.300 nan 8.360 nan 0.000 0.466 367 G N 0.809 109.509 108.800 -0.167 0.000 2.450 367 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 367 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 367 G C 1.470 176.089 174.900 -0.469 0.000 1.130 367 G CA 0.819 45.969 45.100 0.083 0.000 0.760 367 G HN 0.235 nan 8.290 nan 0.000 0.557 368 L N -0.412 120.315 121.223 -0.827 0.000 2.046 368 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 368 L C 2.486 179.214 176.870 -0.236 0.000 1.077 368 L CA 1.790 56.197 54.840 -0.722 0.000 0.747 368 L CB -0.886 40.947 42.059 -0.378 0.000 0.896 368 L HN 0.372 nan 8.230 nan 0.000 0.432 369 Y N 0.263 120.416 120.300 -0.244 0.000 2.165 369 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 369 Y C 2.387 178.231 175.900 -0.092 0.000 1.155 369 Y CA 2.127 60.135 58.100 -0.153 0.000 1.164 369 Y CB -0.445 37.912 38.460 -0.173 0.000 0.978 369 Y HN 0.478 nan 8.280 nan 0.000 0.513 370 D N -0.391 119.992 120.400 -0.029 0.000 2.092 370 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 370 D C 2.114 178.352 176.300 -0.104 0.000 0.994 370 D CA 2.129 56.102 54.000 -0.045 0.000 0.828 370 D CB -0.403 40.440 40.800 0.071 0.000 0.963 370 D HN 0.257 nan 8.370 nan 0.000 0.450 371 V N 0.356 120.214 119.914 -0.094 0.000 2.307 371 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 371 V C 2.736 178.863 176.094 0.055 0.000 1.045 371 V CA 1.406 63.684 62.300 -0.036 0.000 1.024 371 V CB -0.573 31.266 31.823 0.028 0.000 0.651 371 V HN 0.299 nan 8.190 nan 0.000 0.449 372 L N 0.546 121.784 121.223 0.025 0.000 2.012 372 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 372 L C 2.828 179.725 176.870 0.045 0.000 1.073 372 L CA 2.318 57.204 54.840 0.077 0.000 0.748 372 L CB -1.148 40.910 42.059 -0.001 0.000 0.891 372 L HN 0.612 nan 8.230 nan 0.000 0.431 373 T N -3.163 111.294 114.554 -0.161 0.000 2.857 373 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 373 T C 1.895 176.588 174.700 -0.011 0.000 1.048 373 T CA 0.942 62.954 62.100 -0.147 0.000 1.139 373 T CB -0.140 68.459 68.868 -0.448 0.000 0.874 373 T HN 0.095 nan 8.240 nan 0.000 0.455 374 K N -0.038 120.352 120.400 -0.016 0.000 2.063 374 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 374 K C 2.063 178.728 176.600 0.109 0.000 1.048 374 K CA 1.419 57.739 56.287 0.055 0.000 0.928 374 K CB -0.471 32.095 32.500 0.109 0.000 0.713 374 K HN 0.358 nan 8.250 nan 0.000 0.442 375 Y N -0.348 120.060 120.300 0.181 0.000 2.145 375 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 375 Y C 2.152 178.052 175.900 -0.000 0.000 1.145 375 Y CA 1.344 59.536 58.100 0.154 0.000 1.148 375 Y CB -0.499 38.041 38.460 0.133 0.000 0.981 375 Y HN 0.300 nan 8.280 nan 0.000 0.507 376 W N 1.143 122.446 121.300 0.005 0.000 2.335 376 W HA -0.268 4.392 4.660 -0.000 0.000 0.311 376 W C 1.409 177.611 176.519 -0.528 0.000 1.213 376 W CA 1.838 59.075 57.345 -0.180 0.000 1.274 376 W CB -0.354 29.028 29.460 -0.130 0.000 1.148 376 W HN 0.124 nan 8.180 nan 0.000 0.498 377 N N 0.483 118.945 118.700 -0.396 0.000 2.309 377 N HA -0.164 4.575 4.740 -0.000 0.000 0.182 377 N C 1.785 176.932 175.510 -0.604 0.000 1.018 377 N CA 1.413 54.146 53.050 -0.529 0.000 0.876 377 N CB -0.659 37.706 38.487 -0.203 0.000 0.972 377 N HN 0.308 nan 8.380 nan 0.000 0.434 378 R N -0.892 119.209 120.500 -0.665 0.000 2.080 378 R HA 0.010 4.350 4.340 -0.000 0.000 0.222 378 R C 0.892 176.752 176.300 -0.733 0.000 1.107 378 R CA 1.138 56.701 56.100 -0.895 0.000 0.980 378 R CB 0.116 29.457 30.300 -1.599 0.000 0.879 378 R HN 0.172 nan 8.270 nan 0.000 0.439 379 Y N -2.005 118.096 120.300 -0.330 0.000 2.467 379 Y HA 0.234 4.784 4.550 -0.000 0.000 0.259 379 Y C -0.141 175.640 175.900 -0.198 0.000 1.084 379 Y CA -0.185 57.804 58.100 -0.185 0.000 1.275 379 Y CB 0.218 38.626 38.460 -0.088 0.000 1.208 379 Y HN 0.135 nan 8.280 nan 0.000 0.511 380 H N -0.522 118.313 119.070 -0.391 0.000 2.776 380 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 380 H C -0.725 174.432 175.328 -0.286 0.000 1.161 380 H CA 0.495 56.011 56.048 -0.887 0.000 1.147 380 H CB -2.131 27.124 29.762 -0.845 0.000 1.366 380 H HN 0.174 nan 8.280 nan 0.000 0.397 381 L N 1.122 122.418 121.223 0.121 0.000 2.307 381 L HA 0.299 4.639 4.340 -0.000 0.000 0.282 381 L C 0.965 178.124 176.870 0.481 0.000 1.051 381 L CA -1.324 53.677 54.840 0.268 0.000 0.804 381 L CB 0.529 42.651 42.059 0.106 0.000 1.197 381 L HN 0.235 nan 8.230 nan 0.000 0.431 382 Y N 2.276 122.833 120.300 0.429 0.000 2.550 382 Y HA 0.415 4.965 4.550 -0.000 0.000 0.343 382 Y C 0.009 176.029 175.900 0.201 0.000 1.245 382 Y CA -1.002 57.265 58.100 0.278 0.000 1.462 382 Y CB 0.382 38.906 38.460 0.106 0.000 1.340 382 Y HN 0.522 nan 8.280 nan 0.000 0.604 383 M N 1.842 121.540 119.600 0.163 0.000 2.691 383 M HA 0.603 5.083 4.480 -0.000 0.000 0.293 383 M C -2.271 173.995 176.300 -0.056 0.000 1.259 383 M CA -1.037 54.323 55.300 0.101 0.000 0.827 383 M CB 2.358 35.015 32.600 0.094 0.000 1.753 383 M HN 0.733 nan 8.290 nan 0.000 0.465 384 Y N -0.307 120.089 120.300 0.159 0.000 2.499 384 Y HA 0.557 5.107 4.550 -0.000 0.000 0.347 384 Y C -0.407 175.566 175.900 0.122 0.000 0.987 384 Y CA -0.854 57.281 58.100 0.058 0.000 1.044 384 Y CB 2.395 40.827 38.460 -0.048 0.000 1.245 384 Y HN 0.472 nan 8.280 nan 0.000 0.461 385 V N 2.985 123.063 119.914 0.272 0.000 2.356 385 V HA 0.057 4.177 4.120 -0.000 0.000 0.258 385 V C 0.672 176.849 176.094 0.138 0.000 1.065 385 V CA 0.342 62.774 62.300 0.220 0.000 0.935 385 V CB 0.204 32.200 31.823 0.288 0.000 1.061 385 V HN 1.062 nan 8.190 nan 0.000 0.484 386 T N 1.243 115.892 114.554 0.159 0.000 3.067 386 T HA 0.232 4.582 4.350 -0.000 0.000 0.257 386 T C 0.428 175.188 174.700 0.100 0.000 1.105 386 T CA 0.177 62.357 62.100 0.135 0.000 1.104 386 T CB 0.324 69.316 68.868 0.206 0.000 0.925 386 T HN 0.637 nan 8.240 nan 0.000 0.498 387 E N 0.941 121.163 120.200 0.037 0.000 2.343 387 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 387 E C -1.421 175.040 176.600 -0.230 0.000 0.910 387 E CA -0.807 55.582 56.400 -0.018 0.000 0.757 387 E CB 1.934 31.633 29.700 -0.002 0.000 1.218 387 E HN 0.212 nan 8.360 nan 0.000 0.435 388 N N 1.669 120.210 118.700 -0.265 0.000 2.666 388 N HA 0.448 5.188 4.740 -0.000 0.000 0.260 388 N C -1.371 174.056 175.510 -0.139 0.000 1.077 388 N CA -0.132 52.759 53.050 -0.264 0.000 1.026 388 N CB 1.976 40.521 38.487 0.096 0.000 1.653 388 N HN 0.684 nan 8.380 nan 0.000 0.533 389 G N 1.711 110.568 108.800 0.094 0.000 2.340 389 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 389 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 389 G C -2.049 172.917 174.900 0.109 0.000 1.291 389 G CA -0.584 44.551 45.100 0.058 0.000 0.841 389 G HN 0.578 nan 8.290 nan 0.000 0.500 390 I N -0.377 120.215 120.570 0.036 0.000 2.752 390 I HA 0.682 4.852 4.170 -0.000 0.000 0.295 390 I C -0.161 175.529 176.117 -0.711 0.000 1.219 390 I CA -1.163 59.947 61.300 -0.317 0.000 1.030 390 I CB 2.031 39.700 38.000 -0.552 0.000 1.259 390 I HN 1.034 nan 8.210 nan 0.000 0.423 391 A N 4.420 126.551 122.820 -1.149 0.000 2.395 391 A HA 0.486 4.806 4.320 -0.000 0.000 0.286 391 A C -0.651 176.627 177.584 -0.510 0.000 1.193 391 A CA 0.222 51.544 52.037 -1.190 0.000 0.852 391 A CB -0.119 18.211 19.000 -1.117 0.000 1.118 391 A HN 0.617 nan 8.150 nan 0.000 0.524 392 D N 2.198 122.385 120.400 -0.356 0.000 2.634 392 D HA 0.077 4.717 4.640 -0.000 0.000 0.236 392 D C 0.174 176.370 176.300 -0.175 0.000 1.323 392 D CA -0.330 53.554 54.000 -0.192 0.000 0.884 392 D CB 0.606 41.350 40.800 -0.092 0.000 1.496 392 D HN 0.416 nan 8.370 nan 0.000 0.525 393 D N 1.778 122.067 120.400 -0.184 0.000 2.144 393 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 393 D C 1.774 177.947 176.300 -0.213 0.000 0.984 393 D CA 1.523 55.426 54.000 -0.161 0.000 0.834 393 D CB 0.315 41.035 40.800 -0.133 0.000 0.955 393 D HN 0.377 nan 8.370 nan 0.000 0.465 394 A N -0.236 122.380 122.820 -0.341 0.000 2.066 394 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 394 A C 1.114 178.398 177.584 -0.500 0.000 1.157 394 A CA 1.430 53.111 52.037 -0.594 0.000 0.670 394 A CB -0.212 17.998 19.000 -1.316 0.000 0.804 394 A HN 0.296 nan 8.150 nan 0.000 0.453 395 D N -4.523 115.709 120.400 -0.281 0.000 3.068 395 D HA -0.198 4.442 4.640 -0.000 0.000 0.218 395 D C 0.279 176.628 176.300 0.081 0.000 1.145 395 D CA 1.032 54.991 54.000 -0.068 0.000 0.896 395 D CB -1.714 39.072 40.800 -0.025 0.000 1.105 395 D HN 0.468 nan 8.370 nan 0.000 0.423 396 Y N 0.118 120.481 120.300 0.105 0.000 2.145 396 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 396 Y C 2.604 178.649 175.900 0.242 0.000 1.145 396 Y CA 1.760 59.947 58.100 0.145 0.000 1.148 396 Y CB -0.516 38.005 38.460 0.102 0.000 0.981 396 Y HN 0.339 nan 8.280 nan 0.000 0.507 397 Q N -1.090 118.951 119.800 0.402 0.000 2.391 397 Q HA 0.030 4.370 4.340 -0.000 0.000 0.211 397 Q C 2.277 178.600 176.000 0.537 0.000 0.908 397 Q CA -0.042 56.030 55.803 0.449 0.000 0.920 397 Q CB 0.144 29.108 28.738 0.376 0.000 1.056 397 Q HN 0.345 nan 8.270 nan 0.000 0.523 398 R N 1.190 121.913 120.500 0.372 0.000 2.091 398 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 398 R C -0.880 175.624 176.300 0.341 0.000 1.136 398 R CA 1.389 57.700 56.100 0.352 0.000 0.959 398 R CB -0.680 29.739 30.300 0.198 0.000 0.856 398 R HN 0.118 nan 8.270 nan 0.000 0.437 399 P HA -0.165 nan 4.420 nan 0.000 0.216 399 P C 0.462 177.802 177.300 0.067 0.000 1.153 399 P CA 1.481 64.617 63.100 0.060 0.000 0.858 399 P CB -0.113 31.534 31.700 -0.088 0.000 0.789 400 Y N -2.940 117.507 120.300 0.244 0.000 2.163 400 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 400 Y C 2.581 178.795 175.900 0.523 0.000 1.136 400 Y CA 1.189 59.463 58.100 0.290 0.000 1.147 400 Y CB -1.413 37.174 38.460 0.211 0.000 0.987 400 Y HN -0.081 nan 8.280 nan 0.000 0.509 401 Y N 0.326 121.073 120.300 0.747 0.000 2.081 401 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 401 Y C 2.436 178.654 175.900 0.530 0.000 1.163 401 Y CA 1.640 60.141 58.100 0.668 0.000 1.135 401 Y CB -0.690 38.099 38.460 0.548 0.000 0.970 401 Y HN 0.155 nan 8.280 nan 0.000 0.498 402 L N -0.624 120.945 121.223 0.576 0.000 1.976 402 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 402 L C 2.272 179.271 176.870 0.216 0.000 1.071 402 L CA 1.938 56.993 54.840 0.357 0.000 0.746 402 L CB -1.120 40.996 42.059 0.095 0.000 0.890 402 L HN 0.133 nan 8.230 nan 0.000 0.432 403 V N -0.642 119.373 119.914 0.167 0.000 2.343 403 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 403 V C 2.583 178.752 176.094 0.124 0.000 1.051 403 V CA 1.888 64.251 62.300 0.104 0.000 1.036 403 V CB -0.791 31.048 31.823 0.027 0.000 0.654 403 V HN 0.536 nan 8.190 nan 0.000 0.451 404 S N -0.946 114.851 115.700 0.161 0.000 2.368 404 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 404 S C 1.873 176.460 174.600 -0.022 0.000 1.030 404 S CA 1.775 60.023 58.200 0.079 0.000 0.999 404 S CB -0.383 62.875 63.200 0.098 0.000 0.844 404 S HN 0.729 nan 8.310 nan 0.000 0.459 405 H N 0.373 119.433 119.070 -0.017 0.000 2.395 405 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 405 H C 2.106 177.447 175.328 0.022 0.000 1.070 405 H CA 1.170 57.218 56.048 -0.001 0.000 1.356 405 H CB -0.417 29.382 29.762 0.062 0.000 1.401 405 H HN 0.117 nan 8.280 nan 0.000 0.524 406 V N 0.583 120.526 119.914 0.049 0.000 2.332 406 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 406 V C 2.072 178.296 176.094 0.217 0.000 1.055 406 V CA 2.043 64.336 62.300 -0.012 0.000 1.038 406 V CB -0.679 31.123 31.823 -0.034 0.000 0.651 406 V HN 0.497 nan 8.190 nan 0.000 0.450 407 Y N 1.193 121.495 120.300 0.004 0.000 2.165 407 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 407 Y C 2.621 178.453 175.900 -0.112 0.000 1.155 407 Y CA 1.862 59.861 58.100 -0.169 0.000 1.164 407 Y CB -0.291 37.955 38.460 -0.356 0.000 0.978 407 Y HN 0.240 nan 8.280 nan 0.000 0.513 408 Q N -0.246 119.409 119.800 -0.242 0.000 2.226 408 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 408 Q C 2.486 178.424 176.000 -0.103 0.000 0.975 408 Q CA 1.557 57.192 55.803 -0.280 0.000 0.866 408 Q CB -0.593 28.057 28.738 -0.147 0.000 0.915 408 Q HN 0.515 nan 8.270 nan 0.000 0.440 409 V N 0.558 120.497 119.914 0.041 0.000 2.379 409 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 409 V C 2.386 178.504 176.094 0.040 0.000 1.044 409 V CA 1.626 64.013 62.300 0.144 0.000 1.036 409 V CB -0.782 31.240 31.823 0.331 0.000 0.664 409 V HN 0.453 nan 8.190 nan 0.000 0.453 410 H N 0.955 119.938 119.070 -0.146 0.000 2.319 410 H HA -0.242 4.314 4.556 -0.000 0.000 0.297 410 H C 2.575 177.658 175.328 -0.409 0.000 1.097 410 H CA 2.576 58.307 56.048 -0.529 0.000 1.285 410 H CB 0.098 29.445 29.762 -0.690 0.000 1.368 410 H HN 0.322 nan 8.280 nan 0.000 0.495 411 R N 0.374 120.668 120.500 -0.342 0.000 2.081 411 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 411 R C 2.558 178.853 176.300 -0.008 0.000 1.131 411 R CA 1.535 57.466 56.100 -0.283 0.000 0.960 411 R CB -0.378 29.589 30.300 -0.555 0.000 0.856 411 R HN 0.310 nan 8.270 nan 0.000 0.436 412 A N 0.889 123.747 122.820 0.062 0.000 1.902 412 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 412 A C 2.202 179.700 177.584 -0.144 0.000 1.181 412 A CA 1.596 53.626 52.037 -0.012 0.000 0.623 412 A CB -0.553 18.400 19.000 -0.078 0.000 0.818 412 A HN 0.399 nan 8.150 nan 0.000 0.443 413 I N -0.231 120.217 120.570 -0.203 0.000 2.179 413 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 413 I C 2.481 178.439 176.117 -0.265 0.000 1.088 413 I CA 1.377 62.515 61.300 -0.271 0.000 1.357 413 I CB -0.464 37.347 38.000 -0.315 0.000 1.051 413 I HN 0.452 nan 8.210 nan 0.000 0.409 414 N N 0.631 119.161 118.700 -0.283 0.000 2.149 414 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 414 N C 1.657 177.109 175.510 -0.095 0.000 1.019 414 N CA 1.686 54.615 53.050 -0.202 0.000 0.857 414 N CB 0.085 38.462 38.487 -0.184 0.000 0.997 414 N HN 0.271 nan 8.380 nan 0.000 0.426 415 S N -0.671 115.001 115.700 -0.046 0.000 2.603 415 S HA 0.145 4.615 4.470 -0.000 0.000 0.229 415 S C 1.368 175.953 174.600 -0.024 0.000 0.972 415 S CA 0.640 58.849 58.200 0.014 0.000 0.935 415 S CB 0.400 63.669 63.200 0.115 0.000 0.769 415 S HN 0.630 nan 8.310 nan 0.000 0.536 416 G N 0.881 109.612 108.800 -0.115 0.000 2.195 416 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.224 416 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.224 416 G C 0.179 174.772 174.900 -0.513 0.000 0.990 416 G CA -0.308 44.705 45.100 -0.145 0.000 0.639 416 G HN 0.870 nan 8.290 nan 0.000 0.514 417 A N 0.484 122.889 122.820 -0.693 0.000 2.488 417 A HA 0.477 4.797 4.320 -0.000 0.000 0.249 417 A C 0.253 177.193 177.584 -1.073 0.000 1.083 417 A CA 0.610 51.863 52.037 -1.307 0.000 0.768 417 A CB 0.328 18.983 19.000 -0.574 0.000 1.017 417 A HN 0.306 nan 8.150 nan 0.000 0.496 418 D N 2.493 121.959 120.400 -1.556 0.000 2.402 418 D HA 0.373 5.013 4.640 -0.000 0.000 0.235 418 D C -0.828 175.292 176.300 -0.301 0.000 1.226 418 D CA 0.333 53.902 54.000 -0.719 0.000 0.918 418 D CB 0.243 40.720 40.800 -0.539 0.000 1.043 418 D HN 0.123 nan 8.370 nan 0.000 0.506 419 V N 5.726 125.529 119.914 -0.185 0.000 2.483 419 V HA 0.387 4.507 4.120 -0.000 0.000 0.297 419 V C 1.081 177.156 176.094 -0.032 0.000 1.027 419 V CA -0.738 61.529 62.300 -0.056 0.000 0.855 419 V CB 1.880 33.747 31.823 0.074 0.000 0.995 419 V HN 0.414 nan 8.190 nan 0.000 0.424 420 R N 2.653 122.923 120.500 -0.383 0.000 2.437 420 R HA 0.513 4.853 4.340 -0.000 0.000 0.257 420 R C 0.629 176.332 176.300 -0.996 0.000 0.927 420 R CA 0.323 56.060 56.100 -0.604 0.000 1.078 420 R CB 1.463 31.288 30.300 -0.793 0.000 1.161 420 R HN 0.803 nan 8.270 nan 0.000 0.529 421 G N 0.378 108.585 108.800 -0.989 0.000 2.523 421 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 421 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 421 G C -2.392 172.293 174.900 -0.357 0.000 1.450 421 G CA -0.597 43.846 45.100 -1.095 0.000 0.790 421 G HN 0.082 nan 8.290 nan 0.000 0.496 422 Y N 0.465 120.556 120.300 -0.349 0.000 2.346 422 Y HA 0.725 5.275 4.550 -0.000 0.000 0.332 422 Y C -1.654 174.404 175.900 0.264 0.000 0.985 422 Y CA -1.128 57.050 58.100 0.129 0.000 1.112 422 Y CB 1.693 40.349 38.460 0.326 0.000 1.170 422 Y HN 0.418 nan 8.280 nan 0.000 0.447 423 L N 6.780 127.892 121.223 -0.185 0.000 2.316 423 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 423 L C -0.552 176.242 176.870 -0.127 0.000 1.006 423 L CA -0.693 54.145 54.840 -0.003 0.000 0.836 423 L CB 0.900 42.975 42.059 0.026 0.000 1.221 423 L HN 0.700 nan 8.230 nan 0.000 0.418 424 H N 2.908 121.959 119.070 -0.032 0.000 2.764 424 H HA 0.076 4.632 4.556 -0.000 0.000 0.341 424 H C -0.994 174.463 175.328 0.216 0.000 1.072 424 H CA 0.289 56.338 56.048 0.002 0.000 1.444 424 H CB 0.688 30.439 29.762 -0.018 0.000 1.458 424 H HN 0.579 nan 8.280 nan 0.000 0.572 425 W N 6.495 127.643 121.300 -0.253 0.000 2.308 425 W HA 0.406 5.066 4.660 -0.000 0.000 0.311 425 W C -0.935 175.595 176.519 0.019 0.000 1.088 425 W CA -0.249 57.081 57.345 -0.025 0.000 1.309 425 W CB 0.950 30.438 29.460 0.047 0.000 1.229 425 W HN 0.534 nan 8.180 nan 0.000 0.427 426 S N 3.861 119.497 115.700 -0.107 0.000 2.794 426 S HA 0.311 4.781 4.470 -0.000 0.000 0.299 426 S C 0.291 174.843 174.600 -0.080 0.000 1.179 426 S CA -0.642 57.353 58.200 -0.343 0.000 0.838 426 S CB 1.160 63.681 63.200 -1.133 0.000 1.206 426 S HN 0.458 nan 8.310 nan 0.000 0.523 427 L N 2.107 123.236 121.223 -0.157 0.000 2.017 427 L HA 0.407 4.747 4.340 -0.000 0.000 0.208 427 L C 0.655 177.314 176.870 -0.352 0.000 1.073 427 L CA 2.437 57.025 54.840 -0.420 0.000 0.745 427 L CB -0.800 40.629 42.059 -1.049 0.000 0.894 427 L HN 0.757 nan 8.230 nan 0.000 0.432 428 A N -1.714 120.941 122.820 -0.274 0.000 2.469 428 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 428 A C -1.030 176.505 177.584 -0.082 0.000 1.098 428 A CA -0.841 51.052 52.037 -0.240 0.000 0.737 428 A CB 0.483 19.240 19.000 -0.405 0.000 1.312 428 A HN 0.147 nan 8.150 nan 0.000 0.414 429 D N 0.793 121.174 120.400 -0.032 0.000 2.419 429 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 429 D C 0.084 176.525 176.300 0.234 0.000 1.165 429 D CA 1.136 55.206 54.000 0.117 0.000 0.882 429 D CB 0.432 41.289 40.800 0.095 0.000 1.201 429 D HN 0.712 nan 8.370 nan 0.000 0.443 430 N N -1.128 117.785 118.700 0.355 0.000 3.277 430 N HA 0.164 4.904 4.740 -0.000 0.000 0.278 430 N C -1.636 174.102 175.510 0.379 0.000 1.544 430 N CA -0.924 52.363 53.050 0.395 0.000 0.869 430 N CB 0.373 38.974 38.487 0.190 0.000 1.584 430 N HN 0.292 nan 8.380 nan 0.000 0.564 431 Y N 0.431 120.746 120.300 0.025 0.000 2.584 431 Y HA 0.253 4.803 4.550 -0.000 0.000 0.351 431 Y C 0.144 175.773 175.900 -0.452 0.000 1.030 431 Y CA -0.215 57.639 58.100 -0.410 0.000 1.332 431 Y CB 0.583 38.649 38.460 -0.657 0.000 1.148 431 Y HN 0.692 nan 8.280 nan 0.000 0.528 432 E N 6.860 126.738 120.200 -0.536 0.000 2.110 432 E HA 0.160 4.510 4.350 -0.000 0.000 0.300 432 E C -0.592 175.848 176.600 -0.267 0.000 1.278 432 E CA 0.035 56.259 56.400 -0.293 0.000 1.365 432 E CB -0.573 29.159 29.700 0.052 0.000 1.283 432 E HN 0.752 nan 8.360 nan 0.000 0.490 433 W N 0.950 122.050 121.300 -0.333 0.000 1.922 433 W HA -0.467 4.193 4.660 -0.000 0.000 0.275 433 W C 1.787 178.288 176.519 -0.030 0.000 1.129 433 W CA 0.698 57.908 57.345 -0.225 0.000 1.077 433 W CB -1.626 27.778 29.460 -0.094 0.000 0.883 433 W HN 0.328 nan 8.180 nan 0.000 0.546 434 A N -0.289 122.920 122.820 0.648 0.000 2.125 434 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 434 A C 1.712 179.430 177.584 0.224 0.000 1.156 434 A CA 2.247 54.592 52.037 0.514 0.000 0.671 434 A CB -0.856 18.533 19.000 0.647 0.000 0.794 434 A HN 0.441 nan 8.150 nan 0.000 0.459 435 S N -1.345 114.441 115.700 0.143 0.000 2.501 435 S HA 0.391 4.861 4.470 -0.000 0.000 0.220 435 S C 1.333 175.799 174.600 -0.223 0.000 0.997 435 S CA 0.681 58.875 58.200 -0.011 0.000 0.919 435 S CB -0.290 62.889 63.200 -0.036 0.000 0.778 435 S HN 1.529 nan 8.310 nan 0.000 0.523 436 G N 1.478 109.973 108.800 -0.509 0.000 2.553 436 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 436 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 436 G C 0.175 174.672 174.900 -0.671 0.000 1.277 436 G CA 0.025 44.637 45.100 -0.813 0.000 0.910 436 G HN 0.281 nan 8.290 nan 0.000 0.576 437 F N 2.088 121.893 119.950 -0.241 0.000 2.661 437 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 437 F C 2.942 178.683 175.800 -0.098 0.000 1.137 437 F CA 1.533 59.419 58.000 -0.189 0.000 1.454 437 F CB -0.106 38.668 39.000 -0.377 0.000 1.103 437 F HN 0.530 nan 8.300 nan 0.000 0.577 438 S N -0.690 115.006 115.700 -0.006 0.000 2.423 438 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 438 S C 1.083 175.606 174.600 -0.127 0.000 1.014 438 S CA 0.533 58.706 58.200 -0.045 0.000 0.965 438 S CB -0.354 62.795 63.200 -0.086 0.000 0.785 438 S HN 0.052 nan 8.310 nan 0.000 0.495 439 M N 2.748 122.227 119.600 -0.201 0.000 2.135 439 M HA 0.370 4.850 4.480 -0.000 0.000 0.345 439 M C -0.350 175.921 176.300 -0.049 0.000 1.340 439 M CA 0.372 55.492 55.300 -0.299 0.000 1.162 439 M CB 0.221 32.500 32.600 -0.534 0.000 1.570 439 M HN 0.205 nan 8.290 nan 0.000 0.454 440 R N 2.339 122.759 120.500 -0.133 0.000 2.275 440 R HA 0.343 4.683 4.340 -0.000 0.000 0.326 440 R C -0.165 176.099 176.300 -0.060 0.000 0.973 440 R CA -0.161 55.946 56.100 0.011 0.000 0.854 440 R CB 0.837 31.134 30.300 -0.004 0.000 1.156 440 R HN 0.508 nan 8.270 nan 0.000 0.487 441 F N 0.347 120.345 119.950 0.079 0.000 2.695 441 F HA 0.232 4.759 4.527 -0.000 0.000 0.303 441 F C 1.626 177.466 175.800 0.065 0.000 1.091 441 F CA -0.301 57.775 58.000 0.127 0.000 1.300 441 F CB 0.844 40.050 39.000 0.345 0.000 1.071 441 F HN 0.550 nan 8.300 nan 0.000 0.578 442 G N 0.282 109.168 108.800 0.142 0.000 2.442 442 G HA2 0.280 4.240 3.960 -0.000 0.000 0.249 442 G HA3 0.280 4.240 3.960 -0.000 0.000 0.249 442 G C 0.919 175.824 174.900 0.009 0.000 1.263 442 G CA -0.415 44.701 45.100 0.027 0.000 0.846 442 G HN 0.244 nan 8.290 nan 0.000 0.555 443 L N 0.967 122.173 121.223 -0.027 0.000 2.131 443 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 443 L C 1.005 177.751 176.870 -0.206 0.000 1.092 443 L CA 0.925 55.694 54.840 -0.119 0.000 0.759 443 L CB -0.396 41.552 42.059 -0.185 0.000 0.903 443 L HN 0.325 nan 8.230 nan 0.000 0.435 444 L N -0.122 120.944 121.223 -0.261 0.000 2.317 444 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 444 L C 0.076 176.852 176.870 -0.157 0.000 1.024 444 L CA -0.499 54.180 54.840 -0.269 0.000 0.810 444 L CB 1.523 43.328 42.059 -0.424 0.000 1.240 444 L HN -0.073 nan 8.230 nan 0.000 0.427 445 K N 2.034 122.396 120.400 -0.065 0.000 2.249 445 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 445 K C -1.026 175.535 176.600 -0.064 0.000 1.033 445 K CA -0.484 55.772 56.287 -0.051 0.000 0.946 445 K CB 1.296 33.778 32.500 -0.030 0.000 1.005 445 K HN 0.362 nan 8.250 nan 0.000 0.469 446 V N 4.187 123.979 119.914 -0.203 0.000 2.394 446 V HA 0.054 4.174 4.120 -0.000 0.000 0.282 446 V C -0.200 175.652 176.094 -0.404 0.000 1.031 446 V CA -0.761 61.312 62.300 -0.379 0.000 0.881 446 V CB 1.369 32.761 31.823 -0.720 0.000 0.982 446 V HN 0.797 nan 8.190 nan 0.000 0.451 447 D N 3.644 123.934 120.400 -0.183 0.000 2.365 447 D HA 0.137 4.777 4.640 -0.000 0.000 0.237 447 D C 0.375 176.554 176.300 -0.200 0.000 1.190 447 D CA -0.098 53.829 54.000 -0.121 0.000 0.867 447 D CB 0.869 41.716 40.800 0.079 0.000 1.050 447 D HN 0.504 nan 8.370 nan 0.000 0.491 448 Y N 2.645 122.890 120.300 -0.092 0.000 2.509 448 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 448 Y C 2.032 177.864 175.900 -0.114 0.000 1.133 448 Y CA 0.384 58.383 58.100 -0.167 0.000 1.283 448 Y CB -0.042 38.205 38.460 -0.355 0.000 1.001 448 Y HN 0.424 nan 8.280 nan 0.000 0.555 449 N N -0.718 118.013 118.700 0.051 0.000 2.135 449 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 449 N C 1.899 177.422 175.510 0.023 0.000 1.027 449 N CA 2.107 55.176 53.050 0.031 0.000 0.849 449 N CB -0.598 37.903 38.487 0.023 0.000 1.002 449 N HN 0.426 nan 8.380 nan 0.000 0.425 450 T N -2.007 112.557 114.554 0.016 0.000 3.022 450 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 450 T C 0.519 175.218 174.700 -0.002 0.000 1.060 450 T CA -0.028 62.079 62.100 0.011 0.000 1.013 450 T CB 0.417 69.297 68.868 0.020 0.000 0.982 450 T HN -0.057 nan 8.240 nan 0.000 0.508 451 K N 0.177 120.566 120.400 -0.018 0.000 3.407 451 K HA -0.151 4.169 4.320 -0.000 0.000 0.312 451 K C 0.057 176.618 176.600 -0.065 0.000 1.302 451 K CA 0.570 56.838 56.287 -0.032 0.000 0.931 451 K CB -2.039 30.480 32.500 0.030 0.000 1.257 451 K HN 0.557 nan 8.250 nan 0.000 0.454 452 R N 0.610 121.066 120.500 -0.074 0.000 2.590 452 R HA 0.320 4.660 4.340 -0.000 0.000 0.274 452 R C 0.567 176.732 176.300 -0.226 0.000 1.061 452 R CA -0.103 55.895 56.100 -0.171 0.000 1.081 452 R CB 0.361 30.537 30.300 -0.207 0.000 0.984 452 R HN 0.069 nan 8.270 nan 0.000 0.448 453 L N 3.524 124.546 121.223 -0.335 0.000 2.322 453 L HA 0.451 4.791 4.340 -0.000 0.000 0.279 453 L C -0.867 175.781 176.870 -0.371 0.000 1.036 453 L CA -0.765 53.899 54.840 -0.293 0.000 0.807 453 L CB 0.834 42.692 42.059 -0.336 0.000 1.226 453 L HN 0.479 nan 8.230 nan 0.000 0.433 454 Y N -0.482 119.782 120.300 -0.060 0.000 2.462 454 Y HA 0.340 4.890 4.550 -0.000 0.000 0.346 454 Y C -0.818 175.138 175.900 0.093 0.000 0.976 454 Y CA -0.553 57.578 58.100 0.052 0.000 1.044 454 Y CB 1.745 40.203 38.460 -0.002 0.000 1.230 454 Y HN 0.409 nan 8.280 nan 0.000 0.455 455 W N 4.244 125.573 121.300 0.049 0.000 2.437 455 W HA 0.470 5.130 4.660 -0.000 0.000 0.312 455 W C 0.260 176.796 176.519 0.028 0.000 1.242 455 W CA -0.872 56.478 57.345 0.008 0.000 1.340 455 W CB 0.305 29.759 29.460 -0.010 0.000 1.327 455 W HN 0.289 nan 8.180 nan 0.000 0.476 456 R N 4.346 124.920 120.500 0.123 0.000 2.641 456 R HA 0.057 4.397 4.340 -0.000 0.000 0.269 456 R C -1.279 175.092 176.300 0.120 0.000 1.074 456 R CA -1.173 54.976 56.100 0.082 0.000 1.133 456 R CB 0.111 30.419 30.300 0.013 0.000 1.029 456 R HN 0.175 nan 8.270 nan 0.000 0.488 457 P HA -0.157 nan 4.420 nan 0.000 0.217 457 P C 0.889 178.250 177.300 0.102 0.000 1.148 457 P CA 1.352 64.521 63.100 0.116 0.000 0.828 457 P CB 0.229 31.984 31.700 0.093 0.000 0.783 458 S N -0.916 114.825 115.700 0.068 0.000 2.420 458 S HA -0.198 4.272 4.470 -0.000 0.000 0.237 458 S C 1.929 176.550 174.600 0.034 0.000 1.023 458 S CA 1.352 59.576 58.200 0.041 0.000 0.991 458 S CB -0.870 62.340 63.200 0.017 0.000 0.792 458 S HN 0.173 nan 8.310 nan 0.000 0.488 459 A N 1.051 123.887 122.820 0.028 0.000 1.929 459 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 459 A C 2.032 179.715 177.584 0.166 0.000 1.176 459 A CA 0.914 52.922 52.037 -0.048 0.000 0.628 459 A CB -0.531 18.268 19.000 -0.335 0.000 0.816 459 A HN 0.473 nan 8.150 nan 0.000 0.444 460 L N -0.546 120.863 121.223 0.309 0.000 2.083 460 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 460 L C 2.472 179.450 176.870 0.180 0.000 1.083 460 L CA 0.909 55.935 54.840 0.310 0.000 0.752 460 L CB -0.629 41.567 42.059 0.227 0.000 0.899 460 L HN 0.219 nan 8.230 nan 0.000 0.433 461 V N -1.096 118.897 119.914 0.132 0.000 2.295 461 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 461 V C 2.301 178.467 176.094 0.120 0.000 1.049 461 V CA 1.752 64.108 62.300 0.092 0.000 1.024 461 V CB -0.665 31.189 31.823 0.053 0.000 0.648 461 V HN 0.349 nan 8.190 nan 0.000 0.447 462 Y N 1.062 121.336 120.300 -0.042 0.000 2.224 462 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 462 Y C 2.774 178.638 175.900 -0.061 0.000 1.146 462 Y CA 1.795 59.845 58.100 -0.083 0.000 1.182 462 Y CB -0.478 37.921 38.460 -0.102 0.000 0.983 462 Y HN 0.102 nan 8.280 nan 0.000 0.524 463 R N 0.346 120.882 120.500 0.060 0.000 2.081 463 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 463 R C 1.901 178.186 176.300 -0.025 0.000 1.131 463 R CA 1.666 57.779 56.100 0.022 0.000 0.960 463 R CB -0.096 30.335 30.300 0.218 0.000 0.856 463 R HN 0.289 nan 8.270 nan 0.000 0.436 464 E N 0.775 120.980 120.200 0.009 0.000 2.070 464 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 464 E C 2.116 178.671 176.600 -0.075 0.000 1.004 464 E CA 1.386 57.780 56.400 -0.011 0.000 0.805 464 E CB -0.355 29.355 29.700 0.017 0.000 0.744 464 E HN 0.441 nan 8.360 nan 0.000 0.451 465 I N 0.936 121.421 120.570 -0.141 0.000 2.179 465 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 465 I C 2.474 178.310 176.117 -0.469 0.000 1.088 465 I CA 1.373 62.487 61.300 -0.311 0.000 1.357 465 I CB -0.289 37.474 38.000 -0.396 0.000 1.051 465 I HN 0.015 nan 8.210 nan 0.000 0.409 466 A N 0.472 122.995 122.820 -0.495 0.000 1.897 466 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 466 A C 2.415 179.940 177.584 -0.099 0.000 1.181 466 A CA 2.069 53.880 52.037 -0.378 0.000 0.620 466 A CB -1.204 17.558 19.000 -0.396 0.000 0.821 466 A HN 0.508 nan 8.150 nan 0.000 0.443 467 T N -2.337 112.173 114.554 -0.074 0.000 2.962 467 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 467 T C 1.366 176.079 174.700 0.020 0.000 1.088 467 T CA 1.371 63.470 62.100 -0.003 0.000 1.127 467 T CB -0.351 68.521 68.868 0.006 0.000 0.883 467 T HN 0.433 nan 8.240 nan 0.000 0.493 468 N N 0.951 119.654 118.700 0.006 0.000 2.325 468 N HA 0.164 4.904 4.740 -0.000 0.000 0.182 468 N C 1.439 177.009 175.510 0.101 0.000 1.088 468 N CA 0.704 53.779 53.050 0.043 0.000 0.879 468 N CB 0.317 38.821 38.487 0.029 0.000 0.983 468 N HN 0.645 nan 8.380 nan 0.000 0.471 469 G N 1.171 110.044 108.800 0.121 0.000 2.283 469 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.280 469 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.280 469 G C -0.070 175.063 174.900 0.389 0.000 1.029 469 G CA 0.670 45.956 45.100 0.310 0.000 0.840 469 G HN 0.653 nan 8.290 nan 0.000 0.505 470 A N -1.037 121.924 122.820 0.233 0.000 2.605 470 A HA 0.700 5.020 4.320 -0.000 0.000 0.294 470 A C -0.242 177.448 177.584 0.177 0.000 1.062 470 A CA -0.659 51.565 52.037 0.311 0.000 0.682 470 A CB 0.932 20.046 19.000 0.190 0.000 1.278 470 A HN 0.776 nan 8.150 nan 0.000 0.410 471 I N 3.015 123.745 120.570 0.268 0.000 2.421 471 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 471 I C 1.267 177.454 176.117 0.117 0.000 1.089 471 I CA 0.163 61.573 61.300 0.184 0.000 1.354 471 I CB 0.730 38.908 38.000 0.296 0.000 1.413 471 I HN 0.793 nan 8.210 nan 0.000 0.513 472 T N 0.867 115.459 114.554 0.064 0.000 2.788 472 T HA 0.105 4.455 4.350 -0.000 0.000 0.287 472 T C 0.954 175.666 174.700 0.020 0.000 1.007 472 T CA -0.765 61.354 62.100 0.032 0.000 1.005 472 T CB 1.284 70.168 68.868 0.026 0.000 1.012 472 T HN 0.453 nan 8.240 nan 0.000 0.530 473 D N 0.760 121.156 120.400 -0.006 0.000 2.149 473 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 473 D C 2.104 178.421 176.300 0.027 0.000 0.990 473 D CA 1.249 55.241 54.000 -0.013 0.000 0.839 473 D CB -0.023 40.759 40.800 -0.030 0.000 0.948 473 D HN 0.800 nan 8.370 nan 0.000 0.460 474 E N 0.887 121.109 120.200 0.036 0.000 2.338 474 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 474 E C 2.111 178.792 176.600 0.135 0.000 1.007 474 E CA 0.494 56.928 56.400 0.057 0.000 0.849 474 E CB -0.405 29.317 29.700 0.035 0.000 0.774 474 E HN 0.539 nan 8.360 nan 0.000 0.506 475 I N -2.798 117.850 120.570 0.130 0.000 4.154 475 I HA 0.288 4.458 4.170 -0.000 0.000 0.334 475 I C 1.785 177.928 176.117 0.043 0.000 1.371 475 I CA -0.328 61.049 61.300 0.128 0.000 1.110 475 I CB 0.313 38.337 38.000 0.040 0.000 1.085 475 I HN -0.220 nan 8.210 nan 0.000 0.398 476 E N 2.253 122.521 120.200 0.112 0.000 2.265 476 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 476 E C 1.956 178.586 176.600 0.049 0.000 0.996 476 E CA 1.431 57.881 56.400 0.084 0.000 0.832 476 E CB -0.113 29.635 29.700 0.080 0.000 0.756 476 E HN 0.776 nan 8.360 nan 0.000 0.491 477 H N -0.187 118.889 119.070 0.010 0.000 2.491 477 H HA -0.089 4.467 4.556 -0.000 0.000 0.290 477 H C 1.835 177.187 175.328 0.039 0.000 1.050 477 H CA 0.663 56.722 56.048 0.019 0.000 1.309 477 H CB -0.477 29.296 29.762 0.017 0.000 1.392 477 H HN 0.255 nan 8.280 nan 0.000 0.554 478 L N 0.946 121.776 121.223 -0.654 0.000 2.465 478 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 478 L C 1.443 178.280 176.870 -0.054 0.000 1.145 478 L CA 0.366 54.925 54.840 -0.468 0.000 0.834 478 L CB -0.473 41.262 42.059 -0.540 0.000 0.944 478 L HN 0.315 nan 8.230 nan 0.000 0.451 479 N N 1.032 119.702 118.700 -0.051 0.000 3.193 479 N HA 0.001 4.741 4.740 -0.000 0.000 0.312 479 N C -0.519 174.995 175.510 0.006 0.000 1.261 479 N CA -0.044 52.981 53.050 -0.042 0.000 1.208 479 N CB 0.136 38.490 38.487 -0.220 0.000 1.471 479 N HN 0.259 nan 8.380 nan 0.000 0.548 480 S N -1.151 114.645 115.700 0.160 0.000 2.636 480 S HA 0.273 4.743 4.470 -0.000 0.000 0.268 480 S C -0.658 173.997 174.600 0.092 0.000 1.159 480 S CA -0.923 57.355 58.200 0.130 0.000 0.815 480 S CB 1.253 64.525 63.200 0.118 0.000 1.130 480 S HN -0.097 nan 8.310 nan 0.000 0.471 481 V N 2.448 122.283 119.914 -0.131 0.000 2.555 481 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 481 V C -2.263 173.388 176.094 -0.739 0.000 1.044 481 V CA -1.394 60.572 62.300 -0.557 0.000 1.026 481 V CB 0.327 31.957 31.823 -0.321 0.000 0.981 481 V HN 0.745 nan 8.190 nan 0.000 0.480 482 P HA 0.082 nan 4.420 nan 0.000 0.260 482 P C -2.522 174.412 177.300 -0.610 0.000 1.172 482 P CA -0.625 61.782 63.100 -1.155 0.000 0.760 482 P CB -0.291 31.005 31.700 -0.674 0.000 0.773 483 P HA -0.099 nan 4.420 nan 0.000 0.261 483 P C 1.058 178.256 177.300 -0.171 0.000 1.183 483 P CA 0.335 63.298 63.100 -0.228 0.000 0.761 483 P CB 0.325 31.945 31.700 -0.133 0.000 0.785 484 V N 1.907 121.742 119.914 -0.132 0.000 2.878 484 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 484 V C 2.171 178.262 176.094 -0.004 0.000 1.075 484 V CA 1.290 63.531 62.300 -0.099 0.000 1.096 484 V CB -0.881 30.845 31.823 -0.162 0.000 0.724 484 V HN 0.316 nan 8.190 nan 0.000 0.467 485 K N 1.672 122.075 120.400 0.005 0.000 2.044 485 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 485 K C 0.253 176.921 176.600 0.114 0.000 1.049 485 K CA 2.316 58.663 56.287 0.100 0.000 0.927 485 K CB -1.982 30.542 32.500 0.041 0.000 0.713 485 K HN 0.765 nan 8.250 nan 0.000 0.443 486 P HA 0.170 nan 4.420 nan 0.000 0.241 486 P C 0.040 177.310 177.300 -0.049 0.000 1.191 486 P CA 0.408 63.490 63.100 -0.029 0.000 0.771 486 P CB -0.011 31.646 31.700 -0.071 0.000 0.929 487 L N -0.598 120.633 121.223 0.014 0.000 2.439 487 L HA 0.340 4.680 4.340 -0.000 0.000 0.259 487 L C 1.111 178.042 176.870 0.103 0.000 1.129 487 L CA -1.216 53.641 54.840 0.027 0.000 0.803 487 L CB 0.505 42.591 42.059 0.045 0.000 1.161 487 L HN -0.183 nan 8.230 nan 0.000 0.462 488 R N 0.252 120.795 120.500 0.072 0.000 2.570 488 R HA 0.102 4.442 4.340 -0.000 0.000 0.277 488 R C -0.660 175.772 176.300 0.220 0.000 1.039 488 R CA 0.173 56.303 56.100 0.050 0.000 1.065 488 R CB 0.272 30.602 30.300 0.050 0.000 0.964 488 R HN 0.603 nan 8.270 nan 0.000 0.428 489 H N 0.000 119.075 119.070 0.009 0.000 2.539 489 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 489 H CA 0.000 56.055 56.048 0.012 0.000 1.023 489 H CB 0.000 29.765 29.762 0.006 0.000 1.292 489 H HN 0.000 nan 8.280 nan 0.000 0.496