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 3bjt_1_C DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQNLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GXXXXXXFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.032 176.000 0.054 0.000 1.003 14 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 14 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 15 T N 2.853 117.443 114.554 0.059 0.000 2.908 15 T HA 0.237 4.577 4.350 -0.018 0.000 0.290 15 T C -0.798 173.946 174.700 0.073 0.000 1.034 15 T CA -0.130 62.003 62.100 0.055 0.000 1.010 15 T CB 1.463 70.358 68.868 0.045 0.000 1.068 15 T HN 0.698 nan 8.240 nan 0.000 0.481 16 Q N 2.730 122.572 119.800 0.070 0.000 2.349 16 Q HA -0.312 4.017 4.340 -0.018 0.000 0.340 16 Q C -0.435 175.637 176.000 0.120 0.000 1.268 16 Q CA 0.450 56.308 55.803 0.091 0.000 1.017 16 Q CB -1.472 27.324 28.738 0.097 0.000 1.258 16 Q HN 0.624 nan 8.270 nan 0.000 0.438 17 Q N -1.661 118.202 119.800 0.105 0.000 2.435 17 Q HA -0.212 4.118 4.340 -0.018 0.000 0.312 17 Q C 0.484 176.586 176.000 0.171 0.000 1.333 17 Q CA 1.512 57.386 55.803 0.119 0.000 0.883 17 Q CB -1.920 26.886 28.738 0.113 0.000 1.170 17 Q HN 0.780 nan 8.270 nan 0.000 0.443 18 L N -1.201 120.116 121.223 0.157 0.000 2.341 18 L HA -0.066 4.263 4.340 -0.018 0.000 0.214 18 L C 2.264 179.239 176.870 0.176 0.000 1.115 18 L CA 0.578 55.514 54.840 0.161 0.000 0.820 18 L CB -0.375 41.751 42.059 0.112 0.000 0.944 18 L HN 0.351 nan 8.230 nan 0.000 0.452 19 H N 1.001 120.116 119.070 0.074 0.000 2.363 19 H HA 0.008 4.555 4.556 -0.016 0.000 0.301 19 H C 2.102 177.468 175.328 0.063 0.000 1.074 19 H CA 1.363 57.444 56.048 0.054 0.000 1.354 19 H CB 0.331 30.107 29.762 0.022 0.000 1.397 19 H HN 0.229 nan 8.280 nan 0.000 0.516 20 A N 0.675 123.629 122.820 0.224 0.000 1.969 20 A HA 0.012 4.321 4.320 -0.018 0.000 0.218 20 A C 2.579 180.391 177.584 0.380 0.000 1.169 20 A CA 1.440 53.543 52.037 0.109 0.000 0.635 20 A CB -0.806 18.102 19.000 -0.154 0.000 0.810 20 A HN 0.498 nan 8.150 nan 0.000 0.445 21 A N -1.681 121.365 122.820 0.377 0.000 2.119 21 A HA 0.103 4.412 4.320 -0.018 0.000 0.217 21 A C 1.932 179.716 177.584 0.333 0.000 1.153 21 A CA 1.611 53.897 52.037 0.414 0.000 0.692 21 A CB -0.337 18.872 19.000 0.349 0.000 0.799 21 A HN 0.437 nan 8.150 nan 0.000 0.458 22 M N -0.438 119.315 119.600 0.255 0.000 2.541 22 M HA 0.328 4.797 4.480 -0.018 0.000 0.252 22 M C 1.046 177.461 176.300 0.192 0.000 1.125 22 M CA 0.306 55.715 55.300 0.183 0.000 1.091 22 M CB -0.361 32.298 32.600 0.099 0.000 1.420 22 M HN 0.331 nan 8.290 nan 0.000 0.486 23 A N -0.064 122.887 122.820 0.218 0.000 2.445 23 A HA 0.063 4.372 4.320 -0.018 0.000 0.242 23 A C 0.948 178.657 177.584 0.207 0.000 1.075 23 A CA -0.159 51.972 52.037 0.157 0.000 0.777 23 A CB 0.102 19.146 19.000 0.073 0.000 1.013 23 A HN 0.381 nan 8.150 nan 0.000 0.493 24 D N -0.142 120.353 120.400 0.159 0.000 2.194 24 D HA -0.012 4.618 4.640 -0.018 0.000 0.204 24 D C 0.980 177.425 176.300 0.242 0.000 0.964 24 D CA 1.858 55.970 54.000 0.186 0.000 0.846 24 D CB 0.111 40.979 40.800 0.113 0.000 0.962 24 D HN 0.759 nan 8.370 nan 0.000 0.490 25 T N -2.847 111.800 114.554 0.154 0.000 2.952 25 T HA 0.250 4.589 4.350 -0.018 0.000 0.286 25 T C 0.895 175.617 174.700 0.038 0.000 1.024 25 T CA -0.880 61.310 62.100 0.151 0.000 1.029 25 T CB 1.436 70.352 68.868 0.080 0.000 1.094 25 T HN -0.034 nan 8.240 nan 0.000 0.515 26 F N 0.657 120.595 119.950 -0.021 0.000 2.259 26 F HA 0.046 4.563 4.527 -0.017 0.000 0.298 26 F C 1.845 177.586 175.800 -0.098 0.000 1.088 26 F CA 0.561 58.465 58.000 -0.161 0.000 1.358 26 F CB -0.037 38.999 39.000 0.061 0.000 1.040 26 F HN 0.502 nan 8.300 nan 0.000 0.505 27 L N 1.117 122.232 121.223 -0.179 0.000 2.027 27 L HA -0.171 4.158 4.340 -0.018 0.000 0.206 27 L C 2.281 179.010 176.870 -0.235 0.000 1.074 27 L CA 2.172 56.856 54.840 -0.259 0.000 0.745 27 L CB -1.073 40.923 42.059 -0.104 0.000 0.898 27 L HN 0.162 nan 8.230 nan 0.000 0.433 28 E N -1.106 119.009 120.200 -0.141 0.000 2.160 28 E HA -0.316 4.023 4.350 -0.018 0.000 0.195 28 E C 2.202 178.705 176.600 -0.162 0.000 0.991 28 E CA 1.673 58.003 56.400 -0.116 0.000 0.810 28 E CB -0.320 29.354 29.700 -0.044 0.000 0.742 28 E HN 0.740 nan 8.360 nan 0.000 0.466 29 H N -0.392 118.469 119.070 -0.348 0.000 2.321 29 H HA -0.067 4.479 4.556 -0.017 0.000 0.300 29 H C 1.936 177.064 175.328 -0.334 0.000 1.087 29 H CA 2.463 58.274 56.048 -0.394 0.000 1.319 29 H CB -0.169 29.166 29.762 -0.711 0.000 1.379 29 H HN 0.175 nan 8.280 nan 0.000 0.501 30 M N -0.672 118.630 119.600 -0.497 0.000 2.065 30 M HA -0.236 4.233 4.480 -0.018 0.000 0.259 30 M C 2.609 178.704 176.300 -0.341 0.000 1.069 30 M CA 1.706 56.725 55.300 -0.468 0.000 1.110 30 M CB -0.529 31.788 32.600 -0.470 0.000 1.328 30 M HN 0.413 nan 8.290 nan 0.000 0.405 31 C N 0.084 119.218 119.300 -0.277 0.000 2.403 31 C HA -0.155 4.294 4.460 -0.018 0.000 0.279 31 C C 2.616 177.474 174.990 -0.220 0.000 1.269 31 C CA 0.983 59.876 59.018 -0.209 0.000 1.774 31 C CB -1.302 26.338 27.740 -0.167 0.000 1.993 31 C HN 0.476 nan 8.230 nan 0.000 0.496 32 R N -0.120 120.224 120.500 -0.260 0.000 2.276 32 R HA 0.197 4.527 4.340 -0.018 0.000 0.196 32 R C 0.375 176.522 176.300 -0.256 0.000 0.961 32 R CA -0.058 55.871 56.100 -0.285 0.000 1.024 32 R CB -0.118 30.014 30.300 -0.281 0.000 0.940 32 R HN 0.492 nan 8.270 nan 0.000 0.480 33 L N 2.203 123.258 121.223 -0.281 0.000 2.578 33 L HA -0.084 4.245 4.340 -0.018 0.000 0.279 33 L C -0.196 176.586 176.870 -0.145 0.000 1.227 33 L CA 0.568 55.275 54.840 -0.222 0.000 0.900 33 L CB 0.014 41.933 42.059 -0.233 0.000 1.144 33 L HN 0.021 nan 8.230 nan 0.000 0.496 34 D N 2.589 122.932 120.400 -0.094 0.000 2.757 34 D HA 0.258 4.888 4.640 -0.018 0.000 0.249 34 D C 0.667 176.945 176.300 -0.038 0.000 1.168 34 D CA -0.608 53.352 54.000 -0.066 0.000 0.870 34 D CB 1.373 42.140 40.800 -0.055 0.000 1.411 34 D HN 0.411 nan 8.370 nan 0.000 0.525 35 I N -0.531 120.016 120.570 -0.037 0.000 3.334 35 I HA 0.217 4.377 4.170 -0.018 0.000 0.282 35 I C -0.137 175.972 176.117 -0.014 0.000 1.313 35 I CA 0.522 61.808 61.300 -0.024 0.000 1.396 35 I CB 0.134 38.118 38.000 -0.026 0.000 1.054 35 I HN 0.032 nan 8.210 nan 0.000 0.495 36 D N 1.346 121.739 120.400 -0.013 0.000 2.894 36 D HA 0.205 4.835 4.640 -0.018 0.000 0.273 36 D C -0.136 176.168 176.300 0.005 0.000 1.328 36 D CA 0.219 54.216 54.000 -0.005 0.000 0.845 36 D CB 0.631 41.427 40.800 -0.007 0.000 1.072 36 D HN 0.212 nan 8.370 nan 0.000 0.484 37 S N 1.066 116.772 115.700 0.010 0.000 2.652 37 S HA 0.442 4.902 4.470 -0.018 0.000 0.252 37 S C -2.870 171.746 174.600 0.027 0.000 1.219 37 S CA -1.429 56.785 58.200 0.024 0.000 1.151 37 S CB 0.762 63.982 63.200 0.032 0.000 1.080 37 S HN -0.217 nan 8.310 nan 0.000 0.481 38 P HA 0.239 nan 4.420 nan 0.000 0.268 38 P C -2.349 174.971 177.300 0.034 0.000 1.204 38 P CA -0.870 62.244 63.100 0.023 0.000 0.768 38 P CB 0.238 31.946 31.700 0.014 0.000 0.842 39 P HA 0.184 nan 4.420 nan 0.000 0.279 39 P C -0.340 176.982 177.300 0.038 0.000 1.282 39 P CA -0.338 62.793 63.100 0.051 0.000 0.788 39 P CB 0.582 32.316 31.700 0.057 0.000 1.139 40 I N -2.818 117.781 120.570 0.048 0.000 2.301 40 I HA 0.184 4.344 4.170 -0.018 0.000 0.292 40 I C 1.067 177.187 176.117 0.005 0.000 1.046 40 I CA -0.478 60.838 61.300 0.025 0.000 1.282 40 I CB -0.096 37.931 38.000 0.044 0.000 1.409 40 I HN 0.197 nan 8.210 nan 0.000 0.484 41 T N 4.408 118.938 114.554 -0.041 0.000 2.840 41 T HA -0.359 3.981 4.350 -0.018 0.000 0.249 41 T C 1.130 175.799 174.700 -0.052 0.000 1.078 41 T CA 2.307 64.362 62.100 -0.075 0.000 1.148 41 T CB -0.472 68.300 68.868 -0.161 0.000 0.824 41 T HN 0.881 nan 8.240 nan 0.000 0.490 42 A N 2.595 125.378 122.820 -0.062 0.000 2.484 42 A HA 0.366 4.675 4.320 -0.018 0.000 0.268 42 A C 0.661 178.409 177.584 0.274 0.000 1.114 42 A CA -0.223 51.856 52.037 0.071 0.000 0.780 42 A CB 0.030 19.004 19.000 -0.043 0.000 1.061 42 A HN 0.336 nan 8.150 nan 0.000 0.505 43 R N 2.963 123.661 120.500 0.330 0.000 2.297 43 R HA 0.182 4.511 4.340 -0.018 0.000 0.308 43 R C -0.382 176.093 176.300 0.291 0.000 1.029 43 R CA -0.494 55.753 56.100 0.245 0.000 0.929 43 R CB 0.531 30.911 30.300 0.133 0.000 1.046 43 R HN 0.831 nan 8.270 nan 0.000 0.461 44 N N 1.515 120.342 118.700 0.212 0.000 2.392 44 N HA -0.001 4.728 4.740 -0.018 0.000 0.177 44 N C -0.405 175.117 175.510 0.019 0.000 1.066 44 N CA 0.473 53.593 53.050 0.116 0.000 0.895 44 N CB 0.579 39.178 38.487 0.188 0.000 0.988 44 N HN 0.453 nan 8.380 nan 0.000 0.457 45 T N 0.640 115.214 114.554 0.033 0.000 2.771 45 T HA 0.393 4.732 4.350 -0.018 0.000 0.291 45 T C 0.716 175.405 174.700 -0.018 0.000 0.954 45 T CA -0.581 61.525 62.100 0.011 0.000 1.045 45 T CB 1.604 70.486 68.868 0.022 0.000 0.917 45 T HN 0.074 nan 8.240 nan 0.000 0.484 46 G N 2.375 111.160 108.800 -0.024 0.000 2.483 46 G HA2 0.511 4.460 3.960 -0.018 0.000 0.248 46 G HA3 0.511 4.460 3.960 -0.018 0.000 0.248 46 G C -0.440 174.437 174.900 -0.039 0.000 1.248 46 G CA -0.515 44.561 45.100 -0.039 0.000 0.838 46 G HN 0.748 nan 8.290 nan 0.000 0.566 47 I N 1.564 122.096 120.570 -0.062 0.000 2.389 47 I HA 0.302 4.461 4.170 -0.018 0.000 0.288 47 I C -0.390 175.711 176.117 -0.026 0.000 0.999 47 I CA -0.462 60.815 61.300 -0.038 0.000 1.129 47 I CB 1.822 39.798 38.000 -0.041 0.000 1.288 47 I HN 0.203 nan 8.210 nan 0.000 0.444 48 I N 5.940 126.518 120.570 0.014 0.000 2.355 48 I HA 0.342 4.501 4.170 -0.018 0.000 0.288 48 I C -0.561 175.594 176.117 0.064 0.000 0.999 48 I CA -0.370 60.968 61.300 0.062 0.000 1.163 48 I CB 1.269 39.346 38.000 0.128 0.000 1.316 48 I HN 0.515 nan 8.210 nan 0.000 0.454 49 C N 3.714 123.049 119.300 0.059 0.000 2.382 49 C HA 0.460 4.909 4.460 -0.018 0.000 0.327 49 C C 0.729 175.769 174.990 0.082 0.000 1.250 49 C CA -0.583 58.471 59.018 0.060 0.000 1.707 49 C CB 1.207 28.972 27.740 0.042 0.000 2.272 49 C HN 0.646 nan 8.230 nan 0.000 0.506 50 T N 4.731 119.339 114.554 0.090 0.000 2.761 50 T HA 0.299 4.639 4.350 -0.018 0.000 0.296 50 T C 0.212 174.971 174.700 0.098 0.000 0.934 50 T CA -0.036 62.129 62.100 0.107 0.000 1.091 50 T CB -0.062 68.874 68.868 0.113 0.000 0.896 50 T HN 0.348 nan 8.240 nan 0.000 0.515 51 I N 3.759 124.392 120.570 0.106 0.000 2.342 51 I HA 0.561 4.720 4.170 -0.018 0.000 0.291 51 I C 0.947 177.149 176.117 0.140 0.000 1.010 51 I CA -0.078 61.283 61.300 0.101 0.000 1.308 51 I CB 0.507 38.558 38.000 0.084 0.000 1.400 51 I HN 0.779 nan 8.210 nan 0.000 0.488 52 G N 6.688 115.565 108.800 0.129 0.000 2.947 52 G HA2 0.464 4.413 3.960 -0.018 0.000 0.293 52 G HA3 0.464 4.413 3.960 -0.018 0.000 0.293 52 G C -2.477 172.512 174.900 0.148 0.000 1.243 52 G CA -0.412 44.793 45.100 0.175 0.000 0.802 52 G HN 0.264 nan 8.290 nan 0.000 0.560 53 P HA -0.093 nan 4.420 nan 0.000 0.216 53 P C 1.896 179.228 177.300 0.054 0.000 1.154 53 P CA 2.593 65.755 63.100 0.103 0.000 0.865 53 P CB 0.146 31.882 31.700 0.059 0.000 0.789 54 A N -1.029 121.815 122.820 0.039 0.000 2.119 54 A HA -0.025 4.284 4.320 -0.018 0.000 0.216 54 A C 1.876 179.473 177.584 0.021 0.000 1.152 54 A CA 1.627 53.674 52.037 0.017 0.000 0.708 54 A CB -0.744 18.258 19.000 0.003 0.000 0.805 54 A HN 0.319 nan 8.150 nan 0.000 0.460 55 S N -2.036 113.685 115.700 0.036 0.000 2.666 55 S HA 0.211 4.670 4.470 -0.018 0.000 0.239 55 S C 1.378 175.996 174.600 0.030 0.000 1.031 55 S CA 0.043 58.264 58.200 0.034 0.000 1.015 55 S CB -0.084 63.142 63.200 0.044 0.000 0.981 55 S HN 0.490 nan 8.310 nan 0.000 0.547 56 R N 2.871 123.386 120.500 0.025 0.000 2.120 56 R HA -0.012 4.317 4.340 -0.018 0.000 0.234 56 R C 0.684 176.977 176.300 -0.012 0.000 1.123 56 R CA 1.207 57.306 56.100 -0.002 0.000 0.975 56 R CB -0.256 30.032 30.300 -0.021 0.000 0.866 56 R HN 0.594 nan 8.270 nan 0.000 0.446 57 S N -0.741 114.958 115.700 -0.002 0.000 2.562 57 S HA 0.020 4.479 4.470 -0.018 0.000 0.281 57 S C 1.472 176.074 174.600 0.003 0.000 1.333 57 S CA -0.683 57.515 58.200 -0.004 0.000 1.052 57 S CB 1.765 64.965 63.200 0.000 0.000 0.884 57 S HN -0.032 nan 8.310 nan 0.000 0.506 58 V N 2.418 122.331 119.914 -0.002 0.000 2.324 58 V HA -0.232 3.878 4.120 -0.018 0.000 0.250 58 V C 2.754 178.853 176.094 0.008 0.000 1.060 58 V CA 2.420 64.721 62.300 0.002 0.000 1.042 58 V CB -1.284 30.533 31.823 -0.010 0.000 0.650 58 V HN 1.093 nan 8.190 nan 0.000 0.450 59 E N 0.754 120.957 120.200 0.004 0.000 2.033 59 E HA -0.316 4.023 4.350 -0.018 0.000 0.199 59 E C 2.295 178.911 176.600 0.027 0.000 1.011 59 E CA 2.495 58.901 56.400 0.010 0.000 0.815 59 E CB -0.344 29.360 29.700 0.006 0.000 0.755 59 E HN 0.730 nan 8.360 nan 0.000 0.451 60 T N -0.745 113.825 114.554 0.025 0.000 2.904 60 T HA -0.112 4.227 4.350 -0.018 0.000 0.267 60 T C 1.992 176.720 174.700 0.046 0.000 1.059 60 T CA 0.825 62.945 62.100 0.033 0.000 1.137 60 T CB -0.261 68.622 68.868 0.025 0.000 0.879 60 T HN 0.124 nan 8.240 nan 0.000 0.467 61 L N 1.205 122.454 121.223 0.044 0.000 2.079 61 L HA 0.051 4.381 4.340 -0.018 0.000 0.210 61 L C 2.566 179.491 176.870 0.093 0.000 1.081 61 L CA 1.658 56.532 54.840 0.057 0.000 0.752 61 L CB -0.709 41.378 42.059 0.047 0.000 0.896 61 L HN 0.328 nan 8.230 nan 0.000 0.433 62 K N -1.143 119.323 120.400 0.110 0.000 2.062 62 K HA -0.115 4.194 4.320 -0.018 0.000 0.205 62 K C 1.912 178.637 176.600 0.207 0.000 1.051 62 K CA 0.918 57.333 56.287 0.213 0.000 0.941 62 K CB -0.057 32.531 32.500 0.146 0.000 0.719 62 K HN 0.186 nan 8.250 nan 0.000 0.440 63 E N 0.670 120.944 120.200 0.123 0.000 2.153 63 E HA -0.146 4.194 4.350 -0.018 0.000 0.194 63 E C 1.944 178.579 176.600 0.060 0.000 0.988 63 E CA 1.119 57.572 56.400 0.089 0.000 0.811 63 E CB -0.054 29.684 29.700 0.064 0.000 0.746 63 E HN 0.369 nan 8.360 nan 0.000 0.466 64 M N -0.117 119.517 119.600 0.057 0.000 2.117 64 M HA -0.108 4.361 4.480 -0.018 0.000 0.262 64 M C 2.441 178.745 176.300 0.007 0.000 1.065 64 M CA 1.214 56.533 55.300 0.032 0.000 1.114 64 M CB -0.474 32.147 32.600 0.036 0.000 1.361 64 M HN 0.074 nan 8.290 nan 0.000 0.408 65 I N -0.011 120.570 120.570 0.018 0.000 2.315 65 I HA -0.280 3.879 4.170 -0.018 0.000 0.248 65 I C 2.411 178.457 176.117 -0.118 0.000 1.117 65 I CA 1.285 62.554 61.300 -0.052 0.000 1.404 65 I CB -0.415 37.576 38.000 -0.016 0.000 1.071 65 I HN 0.294 nan 8.210 nan 0.000 0.419 66 K N 0.395 120.751 120.400 -0.073 0.000 2.147 66 K HA -0.090 4.219 4.320 -0.018 0.000 0.205 66 K C 2.127 178.694 176.600 -0.056 0.000 1.049 66 K CA 1.332 57.567 56.287 -0.087 0.000 0.936 66 K CB 0.014 32.516 32.500 0.004 0.000 0.722 66 K HN 0.164 nan 8.250 nan 0.000 0.446 67 S N -1.242 114.442 115.700 -0.027 0.000 2.496 67 S HA 0.058 4.518 4.470 -0.018 0.000 0.224 67 S C 1.103 175.687 174.600 -0.028 0.000 0.996 67 S CA 0.810 59.000 58.200 -0.017 0.000 0.927 67 S CB 0.851 64.053 63.200 0.003 0.000 0.774 67 S HN 0.604 nan 8.310 nan 0.000 0.524 68 G N 0.863 109.635 108.800 -0.048 0.000 2.370 68 G HA2 -0.151 3.798 3.960 -0.018 0.000 0.174 68 G HA3 -0.151 3.798 3.960 -0.018 0.000 0.174 68 G C 0.073 174.925 174.900 -0.081 0.000 1.002 68 G CA -0.280 44.786 45.100 -0.057 0.000 0.730 68 G HN 0.372 nan 8.290 nan 0.000 0.497 69 M N 1.227 120.783 119.600 -0.072 0.000 2.248 69 M HA 0.329 4.799 4.480 -0.018 0.000 0.345 69 M C 0.947 177.150 176.300 -0.163 0.000 1.243 69 M CA 1.034 56.284 55.300 -0.083 0.000 1.090 69 M CB 0.164 32.740 32.600 -0.041 0.000 1.683 69 M HN 0.267 nan 8.290 nan 0.000 0.450 70 N N 2.340 120.907 118.700 -0.222 0.000 2.445 70 N HA 0.196 4.925 4.740 -0.018 0.000 0.204 70 N C -1.072 174.282 175.510 -0.261 0.000 1.098 70 N CA -0.288 52.482 53.050 -0.467 0.000 0.859 70 N CB 1.141 39.210 38.487 -0.697 0.000 1.249 70 N HN 0.391 nan 8.380 nan 0.000 0.462 71 V N 0.966 120.820 119.914 -0.101 0.000 2.686 71 V HA 0.671 4.780 4.120 -0.018 0.000 0.306 71 V C -1.044 175.060 176.094 0.016 0.000 1.065 71 V CA -1.083 61.214 62.300 -0.005 0.000 0.894 71 V CB 1.685 33.543 31.823 0.059 0.000 1.004 71 V HN 0.103 nan 8.190 nan 0.000 0.424 72 A N 4.479 127.309 122.820 0.016 0.000 2.260 72 A HA 0.765 5.074 4.320 -0.018 0.000 0.314 72 A C -0.089 177.507 177.584 0.020 0.000 1.257 72 A CA -0.556 51.498 52.037 0.030 0.000 0.871 72 A CB 0.530 19.550 19.000 0.033 0.000 1.166 72 A HN 0.853 nan 8.150 nan 0.000 0.522 73 R N 3.279 123.813 120.500 0.058 0.000 2.255 73 R HA 0.580 4.909 4.340 -0.018 0.000 0.326 73 R C -1.670 174.684 176.300 0.091 0.000 0.986 73 R CA -0.443 55.692 56.100 0.058 0.000 0.847 73 R CB 0.517 30.925 30.300 0.179 0.000 1.111 73 R HN 0.696 nan 8.270 nan 0.000 0.452 74 L N 4.303 125.577 121.223 0.085 0.000 2.276 74 L HA 0.283 4.612 4.340 -0.018 0.000 0.286 74 L C -0.252 176.714 176.870 0.160 0.000 1.024 74 L CA -0.758 54.157 54.840 0.125 0.000 0.826 74 L CB 1.411 43.563 42.059 0.155 0.000 1.211 74 L HN 0.607 nan 8.230 nan 0.000 0.422 75 N N 2.885 121.669 118.700 0.141 0.000 2.401 75 N HA 0.102 4.831 4.740 -0.018 0.000 0.255 75 N C -0.161 175.410 175.510 0.101 0.000 1.110 75 N CA 0.034 53.187 53.050 0.170 0.000 0.949 75 N CB 0.386 38.987 38.487 0.190 0.000 1.110 75 N HN 0.279 nan 8.380 nan 0.000 0.490 76 F N 1.441 121.334 119.950 -0.096 0.000 2.777 76 F HA 0.184 4.700 4.527 -0.018 0.000 0.291 76 F C 1.587 177.364 175.800 -0.039 0.000 1.187 76 F CA -0.047 57.898 58.000 -0.091 0.000 1.406 76 F CB 0.002 38.914 39.000 -0.146 0.000 0.982 76 F HN 0.444 nan 8.300 nan 0.000 0.509 77 S N -1.752 113.942 115.700 -0.009 0.000 2.517 77 S HA 0.132 4.592 4.470 -0.018 0.000 0.214 77 S C 0.130 174.441 174.600 -0.482 0.000 0.991 77 S CA 0.160 58.218 58.200 -0.237 0.000 0.906 77 S CB 0.029 63.005 63.200 -0.372 0.000 0.789 77 S HN 0.240 nan 8.310 nan 0.000 0.513 78 H N 0.075 119.195 119.070 0.084 0.000 2.930 78 H HA 0.540 5.086 4.556 -0.018 0.000 0.371 78 H C 0.317 175.626 175.328 -0.032 0.000 1.169 78 H CA -0.228 55.825 56.048 0.010 0.000 1.157 78 H CB 1.298 31.046 29.762 -0.023 0.000 1.789 78 H HN 0.292 nan 8.280 nan 0.000 0.547 79 G N 1.364 110.133 108.800 -0.051 0.000 2.777 79 G HA2 -0.141 3.808 3.960 -0.018 0.000 0.686 79 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.686 79 G C 0.074 174.852 174.900 -0.203 0.000 1.177 79 G CA -0.346 44.563 45.100 -0.319 0.000 0.775 79 G HN 0.868 nan 8.290 nan 0.000 0.613 80 T N -0.857 113.584 114.554 -0.188 0.000 2.849 80 T HA 0.502 4.841 4.350 -0.018 0.000 0.284 80 T C 1.445 176.135 174.700 -0.018 0.000 1.004 80 T CA 0.465 62.554 62.100 -0.018 0.000 1.021 80 T CB 1.028 69.889 68.868 -0.011 0.000 1.013 80 T HN 0.679 nan 8.240 nan 0.000 0.527 81 H N 0.015 118.968 119.070 -0.194 0.000 2.387 81 H HA -0.088 4.458 4.556 -0.018 0.000 0.299 81 H C 2.031 177.298 175.328 -0.101 0.000 1.090 81 H CA 1.361 57.193 56.048 -0.360 0.000 1.332 81 H CB 0.171 29.575 29.762 -0.597 0.000 1.386 81 H HN 0.625 nan 8.280 nan 0.000 0.516 82 E N 0.760 121.018 120.200 0.095 0.000 2.038 82 E HA -0.202 4.137 4.350 -0.018 0.000 0.195 82 E C 1.992 178.624 176.600 0.054 0.000 1.000 82 E CA 1.049 57.505 56.400 0.092 0.000 0.803 82 E CB -0.682 29.055 29.700 0.063 0.000 0.750 82 E HN 0.490 nan 8.360 nan 0.000 0.448 83 Y N 0.480 120.702 120.300 -0.130 0.000 2.114 83 Y HA -0.318 4.221 4.550 -0.018 0.000 0.282 83 Y C 2.204 177.986 175.900 -0.196 0.000 1.165 83 Y CA 2.465 60.436 58.100 -0.215 0.000 1.148 83 Y CB -0.362 37.870 38.460 -0.379 0.000 0.972 83 Y HN 0.280 nan 8.280 nan 0.000 0.504 84 H N -1.214 117.863 119.070 0.013 0.000 2.428 84 H HA 0.022 4.567 4.556 -0.018 0.000 0.296 84 H C 2.247 177.653 175.328 0.131 0.000 1.062 84 H CA 0.655 56.696 56.048 -0.011 0.000 1.350 84 H CB -0.115 29.560 29.762 -0.146 0.000 1.403 84 H HN 0.457 nan 8.280 nan 0.000 0.533 85 A N 0.836 123.857 122.820 0.334 0.000 1.969 85 A HA -0.202 4.107 4.320 -0.018 0.000 0.218 85 A C 2.146 179.807 177.584 0.128 0.000 1.169 85 A CA 1.674 53.908 52.037 0.330 0.000 0.635 85 A CB -0.278 18.945 19.000 0.370 0.000 0.810 85 A HN 0.532 nan 8.150 nan 0.000 0.445 86 E N -0.724 119.491 120.200 0.026 0.000 2.072 86 E HA -0.130 4.209 4.350 -0.018 0.000 0.190 86 E C 1.889 178.444 176.600 -0.074 0.000 0.982 86 E CA 1.471 57.843 56.400 -0.046 0.000 0.803 86 E CB -0.122 29.508 29.700 -0.117 0.000 0.755 86 E HN 0.511 nan 8.360 nan 0.000 0.453 87 T N 1.260 115.739 114.554 -0.126 0.000 2.708 87 T HA -0.135 4.204 4.350 -0.018 0.000 0.266 87 T C 1.854 176.560 174.700 0.008 0.000 1.037 87 T CA 1.369 63.414 62.100 -0.091 0.000 1.146 87 T CB -0.180 68.645 68.868 -0.070 0.000 0.865 87 T HN 0.195 nan 8.240 nan 0.000 0.435 88 I N 0.559 121.166 120.570 0.063 0.000 2.226 88 I HA -0.195 3.965 4.170 -0.018 0.000 0.245 88 I C 2.567 178.709 176.117 0.043 0.000 1.100 88 I CA 1.372 62.713 61.300 0.068 0.000 1.374 88 I CB -0.296 37.760 38.000 0.093 0.000 1.057 88 I HN 0.202 nan 8.210 nan 0.000 0.413 89 K N 0.586 121.008 120.400 0.035 0.000 2.057 89 K HA -0.175 4.135 4.320 -0.018 0.000 0.207 89 K C 1.917 178.529 176.600 0.019 0.000 1.049 89 K CA 1.610 57.913 56.287 0.026 0.000 0.931 89 K CB -0.172 32.340 32.500 0.021 0.000 0.714 89 K HN 0.242 nan 8.250 nan 0.000 0.440 90 N N 0.395 119.098 118.700 0.006 0.000 2.120 90 N HA -0.126 4.603 4.740 -0.018 0.000 0.188 90 N C 1.743 177.266 175.510 0.022 0.000 1.024 90 N CA 0.879 53.932 53.050 0.004 0.000 0.852 90 N CB -0.425 38.053 38.487 -0.014 0.000 1.003 90 N HN -0.075 nan 8.380 nan 0.000 0.424 91 V N 1.457 121.389 119.914 0.030 0.000 2.332 91 V HA -0.225 3.885 4.120 -0.018 0.000 0.248 91 V C 2.221 178.351 176.094 0.061 0.000 1.055 91 V CA 1.612 63.940 62.300 0.046 0.000 1.038 91 V CB -0.368 31.483 31.823 0.046 0.000 0.651 91 V HN 0.326 nan 8.190 nan 0.000 0.450 92 R N -0.571 119.962 120.500 0.056 0.000 2.115 92 R HA -0.082 4.248 4.340 -0.018 0.000 0.226 92 R C 2.392 178.734 176.300 0.069 0.000 1.100 92 R CA 1.640 57.783 56.100 0.072 0.000 0.980 92 R CB -0.674 29.663 30.300 0.061 0.000 0.875 92 R HN 0.504 nan 8.270 nan 0.000 0.445 93 T N 1.369 115.948 114.554 0.041 0.000 2.674 93 T HA -0.160 4.179 4.350 -0.018 0.000 0.265 93 T C 2.040 176.747 174.700 0.011 0.000 1.039 93 T CA 1.590 63.701 62.100 0.020 0.000 1.150 93 T CB -0.314 68.555 68.868 0.002 0.000 0.864 93 T HN 0.363 nan 8.240 nan 0.000 0.427 94 A N 1.336 124.170 122.820 0.023 0.000 1.917 94 A HA -0.177 4.132 4.320 -0.018 0.000 0.219 94 A C 2.547 180.193 177.584 0.104 0.000 1.182 94 A CA 2.318 54.371 52.037 0.028 0.000 0.633 94 A CB -1.293 17.751 19.000 0.072 0.000 0.819 94 A HN 0.522 nan 8.150 nan 0.000 0.448 95 T N -0.026 114.627 114.554 0.165 0.000 2.812 95 T HA -0.066 4.274 4.350 -0.018 0.000 0.264 95 T C 1.551 176.472 174.700 0.369 0.000 1.042 95 T CA 1.336 63.597 62.100 0.268 0.000 1.140 95 T CB -0.204 68.772 68.868 0.179 0.000 0.870 95 T HN 0.483 nan 8.240 nan 0.000 0.445 96 E N 1.599 121.951 120.200 0.254 0.000 2.478 96 E HA 0.079 4.418 4.350 -0.018 0.000 0.198 96 E C 2.189 178.855 176.600 0.110 0.000 1.046 96 E CA 0.162 56.706 56.400 0.239 0.000 0.870 96 E CB -0.381 29.395 29.700 0.127 0.000 0.818 96 E HN 0.375 nan 8.360 nan 0.000 0.527 97 S N 0.310 115.980 115.700 -0.050 0.000 2.442 97 S HA -0.062 4.398 4.470 -0.018 0.000 0.236 97 S C 1.155 175.569 174.600 -0.310 0.000 1.007 97 S CA 0.710 58.742 58.200 -0.280 0.000 0.965 97 S CB -0.196 62.674 63.200 -0.550 0.000 0.773 97 S HN 0.254 nan 8.310 nan 0.000 0.504 98 F N 0.732 120.780 119.950 0.164 0.000 2.721 98 F HA 0.439 4.955 4.527 -0.017 0.000 0.301 98 F C 2.102 178.059 175.800 0.261 0.000 1.096 98 F CA -0.174 57.938 58.000 0.187 0.000 1.308 98 F CB -0.562 38.541 39.000 0.171 0.000 1.086 98 F HN 0.098 nan 8.300 nan 0.000 0.587 99 A N 0.607 123.657 122.820 0.383 0.000 2.032 99 A HA -0.250 4.060 4.320 -0.018 0.000 0.221 99 A C 2.426 180.040 177.584 0.051 0.000 1.165 99 A CA 2.103 54.199 52.037 0.099 0.000 0.645 99 A CB -1.116 17.841 19.000 -0.072 0.000 0.807 99 A HN 0.423 nan 8.150 nan 0.000 0.453 100 S N -0.173 115.576 115.700 0.082 0.000 2.380 100 S HA -0.206 4.254 4.470 -0.018 0.000 0.229 100 S C 0.844 175.489 174.600 0.076 0.000 1.050 100 S CA 1.325 59.560 58.200 0.058 0.000 1.100 100 S CB -0.559 62.675 63.200 0.057 0.000 0.984 100 S HN 0.595 nan 8.310 nan 0.000 0.434 101 D N 1.999 122.473 120.400 0.124 0.000 2.193 101 D HA 0.450 5.079 4.640 -0.018 0.000 0.244 101 D C -2.387 174.018 176.300 0.174 0.000 1.064 101 D CA -2.707 51.369 54.000 0.128 0.000 0.845 101 D CB 1.772 42.644 40.800 0.120 0.000 1.148 101 D HN -0.046 nan 8.370 nan 0.000 0.464 102 P HA 0.148 nan 4.420 nan 0.000 0.242 102 P C 0.874 178.281 177.300 0.178 0.000 1.197 102 P CA 0.574 63.809 63.100 0.226 0.000 0.765 102 P CB 0.247 32.122 31.700 0.291 0.000 0.936 103 I N -2.432 118.212 120.570 0.124 0.000 3.645 103 I HA -0.007 4.152 4.170 -0.018 0.000 0.300 103 I C 1.239 177.394 176.117 0.063 0.000 1.260 103 I CA 0.487 61.824 61.300 0.062 0.000 1.365 103 I CB 0.083 38.100 38.000 0.029 0.000 1.077 103 I HN -0.112 nan 8.210 nan 0.000 0.439 104 L N -0.769 120.524 121.223 0.116 0.000 2.575 104 L HA 0.126 4.455 4.340 -0.018 0.000 0.228 104 L C 0.420 177.338 176.870 0.080 0.000 1.075 104 L CA 0.221 55.107 54.840 0.077 0.000 0.867 104 L CB -0.373 41.784 42.059 0.163 0.000 1.097 104 L HN 0.079 nan 8.230 nan 0.000 0.485 105 Y N 2.146 122.502 120.300 0.094 0.000 2.713 105 Y HA 0.157 4.697 4.550 -0.017 0.000 0.341 105 Y C 0.314 176.262 175.900 0.080 0.000 1.167 105 Y CA 0.001 58.177 58.100 0.127 0.000 1.503 105 Y CB -0.056 38.499 38.460 0.160 0.000 1.199 105 Y HN -0.003 nan 8.280 nan 0.000 0.525 106 R N 8.055 128.213 120.500 -0.571 0.000 2.272 106 R HA 0.323 4.652 4.340 -0.018 0.000 0.323 106 R C -2.572 173.387 176.300 -0.568 0.000 1.002 106 R CA -1.959 53.885 56.100 -0.426 0.000 0.900 106 R CB 0.759 30.886 30.300 -0.288 0.000 1.151 106 R HN 0.495 nan 8.270 nan 0.000 0.507 107 P HA -0.065 nan 4.420 nan 0.000 0.265 107 P C -0.776 176.544 177.300 0.033 0.000 1.187 107 P CA 0.039 63.038 63.100 -0.168 0.000 0.766 107 P CB 0.710 32.464 31.700 0.089 0.000 0.820 108 V N 2.355 122.295 119.914 0.043 0.000 2.638 108 V HA 0.641 4.750 4.120 -0.018 0.000 0.306 108 V C 0.122 176.273 176.094 0.096 0.000 1.052 108 V CA -0.774 61.556 62.300 0.051 0.000 0.885 108 V CB 1.854 33.681 31.823 0.008 0.000 0.999 108 V HN 0.672 nan 8.190 nan 0.000 0.424 109 A N 4.208 127.094 122.820 0.111 0.000 2.282 109 A HA 0.873 5.182 4.320 -0.018 0.000 0.319 109 A C -0.664 176.937 177.584 0.028 0.000 1.121 109 A CA -0.528 51.560 52.037 0.085 0.000 0.836 109 A CB 1.407 20.476 19.000 0.115 0.000 1.146 109 A HN 0.693 nan 8.150 nan 0.000 0.494 110 V N 0.975 120.888 119.914 -0.003 0.000 2.417 110 V HA 0.647 4.756 4.120 -0.018 0.000 0.291 110 V C 0.368 176.388 176.094 -0.123 0.000 1.024 110 V CA -0.125 62.153 62.300 -0.038 0.000 0.861 110 V CB 1.081 32.892 31.823 -0.019 0.000 0.985 110 V HN 1.178 nan 8.190 nan 0.000 0.436 111 A N 5.325 128.021 122.820 -0.207 0.000 2.355 111 A HA 0.859 5.168 4.320 -0.018 0.000 0.317 111 A C -0.984 176.360 177.584 -0.400 0.000 1.094 111 A CA -0.571 51.180 52.037 -0.476 0.000 0.764 111 A CB 1.388 19.815 19.000 -0.955 0.000 1.230 111 A HN 0.913 nan 8.150 nan 0.000 0.448 112 L N 2.231 123.201 121.223 -0.421 0.000 2.298 112 L HA 0.505 4.834 4.340 -0.018 0.000 0.284 112 L C -0.882 175.833 176.870 -0.258 0.000 1.013 112 L CA -0.521 54.140 54.840 -0.298 0.000 0.824 112 L CB 1.101 42.914 42.059 -0.410 0.000 1.221 112 L HN 0.830 nan 8.230 nan 0.000 0.418 113 D N 2.984 123.353 120.400 -0.052 0.000 2.225 113 D HA 0.272 4.902 4.640 -0.018 0.000 0.248 113 D C -0.117 176.216 176.300 0.054 0.000 1.096 113 D CA -0.202 53.848 54.000 0.082 0.000 0.863 113 D CB 1.344 42.264 40.800 0.200 0.000 1.156 113 D HN 0.587 nan 8.370 nan 0.000 0.450 114 T N 0.900 115.471 114.554 0.028 0.000 2.889 114 T HA 0.181 4.520 4.350 -0.018 0.000 0.291 114 T C 1.137 175.895 174.700 0.096 0.000 0.995 114 T CA -0.735 61.381 62.100 0.027 0.000 1.092 114 T CB 1.736 70.607 68.868 0.004 0.000 0.954 114 T HN 0.515 nan 8.240 nan 0.000 0.506 115 K N 2.846 123.316 120.400 0.117 0.000 1.991 115 K HA 0.121 4.430 4.320 -0.018 0.000 0.212 115 K C 1.249 177.946 176.600 0.162 0.000 1.049 115 K CA 1.616 57.971 56.287 0.113 0.000 0.932 115 K CB -1.135 31.421 32.500 0.094 0.000 0.717 115 K HN 1.244 nan 8.250 nan 0.000 0.441 116 G N -0.173 108.710 108.800 0.138 0.000 2.741 116 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.222 116 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.222 116 G C -2.355 172.586 174.900 0.068 0.000 1.364 116 G CA -0.173 45.031 45.100 0.174 0.000 0.866 116 G HN 0.304 nan 8.290 nan 0.000 0.555 117 P HA 0.164 nan 4.420 nan 0.000 0.232 117 P C 0.059 177.041 177.300 -0.530 0.000 1.738 117 P CA 0.609 63.532 63.100 -0.294 0.000 0.948 117 P CB -0.886 30.615 31.700 -0.332 0.000 1.943 118 E N 0.839 120.867 120.200 -0.285 0.000 2.231 118 E HA 0.488 4.827 4.350 -0.018 0.000 0.277 118 E C -0.528 175.973 176.600 -0.165 0.000 0.999 118 E CA -1.151 55.103 56.400 -0.243 0.000 0.827 118 E CB 1.267 30.974 29.700 0.011 0.000 1.101 118 E HN 0.155 nan 8.360 nan 0.000 0.393 119 I N 2.589 123.060 120.570 -0.165 0.000 2.321 119 I HA 0.363 4.522 4.170 -0.018 0.000 0.291 119 I C 0.217 176.311 176.117 -0.040 0.000 0.998 119 I CA -0.637 60.598 61.300 -0.110 0.000 1.227 119 I CB 0.956 38.879 38.000 -0.128 0.000 1.368 119 I HN 0.378 nan 8.210 nan 0.000 0.466 120 R N 3.191 123.678 120.500 -0.022 0.000 2.807 120 R HA 0.558 4.887 4.340 -0.018 0.000 0.276 120 R C -0.219 176.088 176.300 0.011 0.000 0.979 120 R CA -0.832 55.287 56.100 0.031 0.000 0.928 120 R CB 2.299 32.654 30.300 0.092 0.000 1.191 120 R HN 0.698 nan 8.270 nan 0.000 0.471 121 T N -1.368 113.230 114.554 0.073 0.000 2.788 121 T HA 0.457 4.796 4.350 -0.018 0.000 0.280 121 T C 0.828 175.722 174.700 0.323 0.000 0.984 121 T CA -0.508 61.663 62.100 0.118 0.000 0.972 121 T CB 1.284 70.221 68.868 0.113 0.000 1.039 121 T HN 0.596 nan 8.240 nan 0.000 0.530 122 G N -0.452 108.661 108.800 0.523 0.000 2.509 122 G HA2 0.549 4.499 3.960 -0.018 0.000 0.269 122 G HA3 0.549 4.499 3.960 -0.018 0.000 0.269 122 G C -0.692 174.349 174.900 0.235 0.000 1.416 122 G CA -1.225 44.190 45.100 0.525 0.000 1.052 122 G HN 0.801 nan 8.290 nan 0.000 0.542 123 L N 1.000 122.297 121.223 0.123 0.000 2.290 123 L HA 0.238 4.567 4.340 -0.018 0.000 0.284 123 L C 0.222 177.132 176.870 0.066 0.000 1.078 123 L CA -0.764 54.117 54.840 0.069 0.000 0.815 123 L CB 1.088 43.156 42.059 0.015 0.000 1.162 123 L HN 0.218 nan 8.230 nan 0.000 0.435 124 I N 3.676 124.285 120.570 0.065 0.000 2.872 124 I HA -0.075 4.084 4.170 -0.018 0.000 0.291 124 I C 0.817 176.958 176.117 0.039 0.000 1.216 124 I CA -0.061 61.275 61.300 0.060 0.000 1.424 124 I CB 0.187 38.217 38.000 0.050 0.000 1.351 124 I HN 0.668 nan 8.210 nan 0.000 0.592 125 K N 4.173 124.599 120.400 0.044 0.000 2.513 125 K HA -0.045 4.265 4.320 -0.018 0.000 0.275 125 K C 0.991 177.597 176.600 0.010 0.000 1.025 125 K CA 0.602 56.905 56.287 0.026 0.000 1.125 125 K CB -0.483 32.037 32.500 0.033 0.000 0.843 125 K HN 0.929 nan 8.250 nan 0.000 0.486 126 G N 1.993 110.791 108.800 -0.004 0.000 2.507 126 G HA2 -0.395 3.555 3.960 -0.018 0.000 0.240 126 G HA3 -0.395 3.555 3.960 -0.018 0.000 0.240 126 G C -0.011 174.883 174.900 -0.010 0.000 1.119 126 G CA 0.686 45.781 45.100 -0.009 0.000 0.664 126 G HN 1.677 nan 8.290 nan 0.000 0.516 127 S N -2.559 113.140 115.700 -0.003 0.000 2.622 127 S HA 0.581 5.040 4.470 -0.018 0.000 0.275 127 S C 0.842 175.445 174.600 0.006 0.000 1.112 127 S CA 0.405 58.603 58.200 -0.004 0.000 0.837 127 S CB 0.980 64.176 63.200 -0.007 0.000 1.082 127 S HN 1.675 nan 8.310 nan 0.000 0.456 128 G N 0.864 109.667 108.800 0.005 0.000 2.408 128 G HA2 -0.020 3.930 3.960 -0.018 0.000 0.217 128 G HA3 -0.020 3.930 3.960 -0.018 0.000 0.217 128 G C 1.056 175.962 174.900 0.010 0.000 1.150 128 G CA 1.422 46.530 45.100 0.014 0.000 0.776 128 G HN 0.868 nan 8.290 nan 0.000 0.542 129 T N 1.567 116.122 114.554 0.001 0.000 2.803 129 T HA 0.138 4.478 4.350 -0.018 0.000 0.269 129 T C 1.632 176.336 174.700 0.006 0.000 1.052 129 T CA 0.725 62.824 62.100 -0.001 0.000 1.136 129 T CB -0.251 68.614 68.868 -0.005 0.000 0.864 129 T HN 0.474 nan 8.240 nan 0.000 0.467 130 A N 1.272 124.097 122.820 0.009 0.000 2.483 130 A HA 0.377 4.687 4.320 -0.018 0.000 0.238 130 A C 0.430 178.026 177.584 0.019 0.000 1.070 130 A CA -0.182 51.862 52.037 0.013 0.000 0.770 130 A CB 0.232 19.240 19.000 0.013 0.000 1.008 130 A HN 0.471 nan 8.150 nan 0.000 0.497 131 E N 0.184 120.395 120.200 0.020 0.000 2.518 131 E HA 0.810 5.149 4.350 -0.018 0.000 0.241 131 E C -1.250 175.367 176.600 0.027 0.000 0.899 131 E CA -0.668 55.746 56.400 0.024 0.000 0.888 131 E CB 1.766 31.478 29.700 0.021 0.000 1.426 131 E HN 0.488 nan 8.360 nan 0.000 0.401 132 V N 0.228 120.159 119.914 0.028 0.000 3.264 132 V HA 0.228 4.337 4.120 -0.018 0.000 0.294 132 V C -1.639 174.471 176.094 0.026 0.000 1.429 132 V CA -0.820 61.498 62.300 0.029 0.000 1.053 132 V CB 2.175 34.020 31.823 0.036 0.000 1.128 132 V HN 0.721 nan 8.190 nan 0.000 0.452 133 E N 1.723 121.937 120.200 0.023 0.000 2.218 133 E HA 0.617 4.957 4.350 -0.018 0.000 0.263 133 E C -2.007 174.604 176.600 0.018 0.000 0.879 133 E CA -0.672 55.740 56.400 0.020 0.000 0.762 133 E CB 1.678 31.388 29.700 0.017 0.000 1.166 133 E HN 0.453 nan 8.360 nan 0.000 0.415 134 L N 4.155 125.388 121.223 0.016 0.000 2.289 134 L HA 0.421 4.751 4.340 -0.018 0.000 0.285 134 L C -0.019 176.856 176.870 0.007 0.000 1.049 134 L CA -0.061 54.786 54.840 0.011 0.000 0.804 134 L CB 1.155 43.219 42.059 0.008 0.000 1.195 134 L HN 0.468 nan 8.230 nan 0.000 0.428 135 K N 2.365 122.768 120.400 0.004 0.000 2.203 135 K HA 0.398 4.708 4.320 -0.018 0.000 0.251 135 K C -0.364 176.234 176.600 -0.003 0.000 0.944 135 K CA -1.075 55.213 56.287 0.003 0.000 0.829 135 K CB 2.146 34.649 32.500 0.004 0.000 1.125 135 K HN 0.402 nan 8.250 nan 0.000 0.430 136 K N 0.463 120.861 120.400 -0.004 0.000 2.455 136 K HA -0.117 4.192 4.320 -0.018 0.000 0.269 136 K C 0.961 177.555 176.600 -0.011 0.000 0.972 136 K CA 1.583 57.864 56.287 -0.009 0.000 0.938 136 K CB 0.098 32.594 32.500 -0.006 0.000 0.931 136 K HN 0.752 nan 8.250 nan 0.000 0.507 137 G N 1.582 110.372 108.800 -0.017 0.000 2.746 137 G HA2 -0.410 3.539 3.960 -0.018 0.000 0.236 137 G HA3 -0.410 3.539 3.960 -0.018 0.000 0.236 137 G C 0.261 175.150 174.900 -0.018 0.000 1.172 137 G CA 0.540 45.630 45.100 -0.017 0.000 0.736 137 G HN 1.081 nan 8.290 nan 0.000 0.519 138 A N 2.071 124.883 122.820 -0.013 0.000 2.540 138 A HA 0.503 4.812 4.320 -0.018 0.000 0.264 138 A C 1.242 178.815 177.584 -0.019 0.000 1.080 138 A CA 1.592 53.622 52.037 -0.011 0.000 0.776 138 A CB -0.552 18.445 19.000 -0.005 0.000 1.011 138 A HN 2.025 nan 8.150 nan 0.000 0.514 139 T N 1.235 115.777 114.554 -0.021 0.000 2.795 139 T HA 0.434 4.774 4.350 -0.018 0.000 0.314 139 T C 0.028 174.711 174.700 -0.029 0.000 1.069 139 T CA -0.202 61.879 62.100 -0.032 0.000 1.071 139 T CB 0.570 69.418 68.868 -0.034 0.000 0.988 139 T HN 0.843 nan 8.240 nan 0.000 0.543 140 L N -0.018 121.180 121.223 -0.042 0.000 2.472 140 L HA 0.596 4.925 4.340 -0.018 0.000 0.260 140 L C -0.682 176.155 176.870 -0.054 0.000 0.963 140 L CA -1.029 53.789 54.840 -0.037 0.000 0.829 140 L CB 2.246 44.284 42.059 -0.034 0.000 1.348 140 L HN 0.815 nan 8.230 nan 0.000 0.408 141 K N 4.301 124.674 120.400 -0.045 0.000 2.159 141 K HA 0.619 4.929 4.320 -0.018 0.000 0.266 141 K C -1.349 175.214 176.600 -0.061 0.000 0.975 141 K CA -0.523 55.733 56.287 -0.051 0.000 0.865 141 K CB 1.270 33.757 32.500 -0.023 0.000 1.087 141 K HN 0.550 nan 8.250 nan 0.000 0.446 142 I N 3.865 124.400 120.570 -0.059 0.000 2.439 142 I HA 0.180 4.339 4.170 -0.018 0.000 0.285 142 I C -0.357 175.752 176.117 -0.013 0.000 1.021 142 I CA -0.643 60.624 61.300 -0.054 0.000 1.091 142 I CB 2.007 39.958 38.000 -0.082 0.000 1.242 142 I HN 0.674 nan 8.210 nan 0.000 0.439 143 T N 3.812 118.367 114.554 0.003 0.000 2.887 143 T HA 0.468 4.808 4.350 -0.018 0.000 0.288 143 T C 0.362 175.105 174.700 0.071 0.000 1.021 143 T CA -0.849 61.293 62.100 0.071 0.000 1.000 143 T CB 2.131 71.050 68.868 0.085 0.000 1.034 143 T HN 0.221 nan 8.240 nan 0.000 0.467 144 L N 1.334 122.600 121.223 0.073 0.000 2.653 144 L HA 0.254 4.584 4.340 -0.018 0.000 0.231 144 L C 0.719 177.775 176.870 0.310 0.000 1.153 144 L CA 0.269 55.145 54.840 0.059 0.000 0.933 144 L CB -1.478 40.575 42.059 -0.011 0.000 1.175 144 L HN 0.881 nan 8.230 nan 0.000 0.473 145 D N -0.449 120.165 120.400 0.358 0.000 2.359 145 D HA -0.025 4.605 4.640 -0.018 0.000 0.250 145 D C 0.913 177.440 176.300 0.379 0.000 1.264 145 D CA 0.042 54.236 54.000 0.324 0.000 0.911 145 D CB 0.079 41.039 40.800 0.266 0.000 1.056 145 D HN 0.140 nan 8.370 nan 0.000 0.499 146 N N 2.891 121.741 118.700 0.250 0.000 2.651 146 N HA -0.167 4.562 4.740 -0.018 0.000 0.193 146 N C 1.238 176.646 175.510 -0.170 0.000 1.149 146 N CA 0.302 53.326 53.050 -0.043 0.000 0.933 146 N CB 0.168 38.656 38.487 0.001 0.000 0.974 146 N HN 0.564 nan 8.380 nan 0.000 0.448 147 A N -0.091 122.710 122.820 -0.032 0.000 2.016 147 A HA -0.051 4.259 4.320 -0.018 0.000 0.217 147 A C 1.309 178.770 177.584 -0.205 0.000 1.162 147 A CA 0.695 52.661 52.037 -0.119 0.000 0.662 147 A CB -0.244 18.699 19.000 -0.095 0.000 0.812 147 A HN 0.319 nan 8.150 nan 0.000 0.450 148 Y N 0.414 120.649 120.300 -0.109 0.000 2.482 148 Y HA 0.006 4.545 4.550 -0.018 0.000 0.270 148 Y C 2.405 178.200 175.900 -0.176 0.000 1.152 148 Y CA 0.678 58.742 58.100 -0.060 0.000 1.292 148 Y CB -0.413 38.110 38.460 0.106 0.000 1.070 148 Y HN 0.473 nan 8.280 nan 0.000 0.528 149 M N -0.967 118.334 119.600 -0.497 0.000 2.082 149 M HA -0.206 4.263 4.480 -0.018 0.000 0.258 149 M C 1.365 177.482 176.300 -0.305 0.000 1.069 149 M CA 1.975 56.789 55.300 -0.809 0.000 1.102 149 M CB -0.433 31.154 32.600 -1.688 0.000 1.336 149 M HN -0.001 nan 8.290 nan 0.000 0.404 150 E N 1.417 121.463 120.200 -0.258 0.000 2.347 150 E HA 0.005 4.345 4.350 -0.018 0.000 0.196 150 E C 0.333 176.891 176.600 -0.070 0.000 1.008 150 E CA 0.804 57.119 56.400 -0.142 0.000 0.852 150 E CB -0.032 29.582 29.700 -0.142 0.000 0.783 150 E HN 0.655 nan 8.360 nan 0.000 0.505 151 K N 0.823 121.194 120.400 -0.048 0.000 2.847 151 K HA 0.239 4.548 4.320 -0.018 0.000 0.213 151 K C -0.796 175.896 176.600 0.154 0.000 1.174 151 K CA -0.302 55.995 56.287 0.017 0.000 1.095 151 K CB 0.459 32.911 32.500 -0.079 0.000 1.581 151 K HN -0.085 nan 8.250 nan 0.000 0.514 152 C N 2.502 121.884 119.300 0.137 0.000 2.499 152 C HA 0.183 4.632 4.460 -0.018 0.000 0.386 152 C C 0.323 175.390 174.990 0.129 0.000 1.293 152 C CA -0.276 58.845 59.018 0.172 0.000 1.884 152 C CB -0.953 26.884 27.740 0.162 0.000 2.509 152 C HN 0.759 nan 8.230 nan 0.000 0.566 153 D N 0.691 121.171 120.400 0.134 0.000 2.610 153 D HA 0.239 4.868 4.640 -0.018 0.000 0.271 153 D C 0.635 176.980 176.300 0.075 0.000 1.174 153 D CA -0.716 53.342 54.000 0.097 0.000 0.949 153 D CB 0.486 41.350 40.800 0.107 0.000 1.430 153 D HN 0.565 nan 8.370 nan 0.000 0.467 154 E N -0.438 119.797 120.200 0.057 0.000 2.396 154 E HA -0.220 4.119 4.350 -0.018 0.000 0.200 154 E C 0.410 177.030 176.600 0.035 0.000 1.023 154 E CA 0.750 57.174 56.400 0.041 0.000 0.857 154 E CB -0.334 29.386 29.700 0.034 0.000 0.775 154 E HN 0.332 nan 8.360 nan 0.000 0.525 155 N N -0.044 118.682 118.700 0.044 0.000 2.332 155 N HA 0.157 4.886 4.740 -0.018 0.000 0.190 155 N C -0.368 175.145 175.510 0.006 0.000 1.117 155 N CA 0.202 53.270 53.050 0.029 0.000 0.883 155 N CB 0.930 39.441 38.487 0.041 0.000 1.089 155 N HN 0.057 nan 8.380 nan 0.000 0.480 156 I N 1.216 121.796 120.570 0.015 0.000 2.533 156 I HA 0.312 4.471 4.170 -0.018 0.000 0.290 156 I C -1.025 175.104 176.117 0.020 0.000 1.056 156 I CA -0.776 60.486 61.300 -0.064 0.000 1.057 156 I CB 2.391 40.216 38.000 -0.292 0.000 1.240 156 I HN -0.221 nan 8.210 nan 0.000 0.423 157 L N 6.466 127.694 121.223 0.009 0.000 2.372 157 L HA 0.526 4.856 4.340 -0.018 0.000 0.273 157 L C -1.480 175.455 176.870 0.108 0.000 0.989 157 L CA -0.375 54.512 54.840 0.078 0.000 0.841 157 L CB 1.023 43.102 42.059 0.035 0.000 1.225 157 L HN 0.713 nan 8.230 nan 0.000 0.414 158 W N 6.692 128.009 121.300 0.028 0.000 2.287 158 W HA 0.542 5.191 4.660 -0.018 0.000 0.313 158 W C -1.058 175.491 176.519 0.050 0.000 1.267 158 W CA -0.429 56.945 57.345 0.048 0.000 1.201 158 W CB 0.629 30.153 29.460 0.107 0.000 1.196 158 W HN 0.517 nan 8.180 nan 0.000 0.536 159 L N 4.922 125.639 121.223 -0.843 0.000 2.440 159 L HA 0.192 4.521 4.340 -0.018 0.000 0.262 159 L C 1.063 177.031 176.870 -1.503 0.000 1.072 159 L CA -0.534 53.814 54.840 -0.821 0.000 0.798 159 L CB 1.130 42.936 42.059 -0.422 0.000 1.307 159 L HN 0.557 nan 8.230 nan 0.000 0.475 160 D N -1.017 118.929 120.400 -0.757 0.000 2.490 160 D HA -0.084 4.545 4.640 -0.018 0.000 0.244 160 D C -0.031 176.164 176.300 -0.176 0.000 0.979 160 D CA 0.346 54.047 54.000 -0.499 0.000 0.924 160 D CB 0.357 41.057 40.800 -0.167 0.000 1.075 160 D HN 0.259 nan 8.370 nan 0.000 0.488 161 Y N 2.980 123.128 120.300 -0.252 0.000 2.587 161 Y HA 0.093 4.633 4.550 -0.018 0.000 0.344 161 Y C 1.253 177.059 175.900 -0.157 0.000 1.061 161 Y CA 0.107 58.110 58.100 -0.160 0.000 1.370 161 Y CB 0.453 38.828 38.460 -0.141 0.000 1.163 161 Y HN -0.195 nan 8.280 nan 0.000 0.527 162 K N 3.114 123.411 120.400 -0.172 0.000 2.116 162 K HA -0.074 4.236 4.320 -0.018 0.000 0.203 162 K C 1.118 177.479 176.600 -0.400 0.000 1.052 162 K CA 0.815 56.964 56.287 -0.232 0.000 0.952 162 K CB 0.123 32.575 32.500 -0.080 0.000 0.729 162 K HN 0.553 nan 8.250 nan 0.000 0.446 163 N N 2.111 120.425 118.700 -0.644 0.000 2.410 163 N HA 0.009 4.739 4.740 -0.018 0.000 0.231 163 N C 0.794 175.772 175.510 -0.888 0.000 1.172 163 N CA -0.104 52.592 53.050 -0.590 0.000 0.849 163 N CB 0.176 38.462 38.487 -0.334 0.000 1.116 163 N HN 0.212 nan 8.380 nan 0.000 0.485 164 I N 0.521 120.522 120.570 -0.950 0.000 2.188 164 I HA -0.374 3.785 4.170 -0.018 0.000 0.185 164 I C 2.231 178.211 176.117 -0.229 0.000 1.028 164 I CA 1.615 62.576 61.300 -0.565 0.000 1.347 164 I CB -0.536 37.306 38.000 -0.264 0.000 1.126 164 I HN 0.369 nan 8.210 nan 0.000 0.406 165 C N 0.372 119.582 119.300 -0.150 0.000 2.423 165 C HA -0.335 4.115 4.460 -0.018 0.000 0.267 165 C C 2.510 177.458 174.990 -0.071 0.000 1.075 165 C CA 1.808 60.770 59.018 -0.093 0.000 1.909 165 C CB -2.415 25.276 27.740 -0.081 0.000 2.300 165 C HN 0.628 nan 8.230 nan 0.000 0.460 166 K N 0.992 121.339 120.400 -0.088 0.000 2.280 166 K HA -0.026 4.284 4.320 -0.018 0.000 0.202 166 K C 1.967 178.552 176.600 -0.025 0.000 1.047 166 K CA 1.799 58.053 56.287 -0.055 0.000 0.942 166 K CB -0.154 32.307 32.500 -0.064 0.000 0.739 166 K HN 0.822 nan 8.250 nan 0.000 0.457 167 V N -3.035 116.873 119.914 -0.010 0.000 3.523 167 V HA 0.152 4.262 4.120 -0.018 0.000 0.255 167 V C 0.610 176.715 176.094 0.020 0.000 1.226 167 V CA -0.410 61.907 62.300 0.030 0.000 1.092 167 V CB 0.667 32.552 31.823 0.104 0.000 0.817 167 V HN -0.044 nan 8.190 nan 0.000 0.458 168 V N 3.227 123.143 119.914 0.003 0.000 2.364 168 V HA 0.479 4.588 4.120 -0.018 0.000 0.272 168 V C 0.329 176.408 176.094 -0.025 0.000 1.036 168 V CA -0.382 61.913 62.300 -0.008 0.000 0.880 168 V CB 1.001 32.815 31.823 -0.016 0.000 0.991 168 V HN 0.546 nan 8.190 nan 0.000 0.460 169 E N 4.659 124.845 120.200 -0.022 0.000 2.869 169 E HA 0.335 4.674 4.350 -0.018 0.000 0.258 169 E C -0.435 176.142 176.600 -0.039 0.000 1.354 169 E CA -0.473 55.910 56.400 -0.028 0.000 1.065 169 E CB 0.852 30.540 29.700 -0.021 0.000 1.215 169 E HN 0.497 nan 8.360 nan 0.000 0.659 170 V N 0.341 120.231 119.914 -0.039 0.000 2.406 170 V HA 0.455 4.564 4.120 -0.018 0.000 0.272 170 V C 1.142 177.211 176.094 -0.041 0.000 1.043 170 V CA 0.938 63.210 62.300 -0.048 0.000 0.915 170 V CB 0.255 32.050 31.823 -0.046 0.000 0.988 170 V HN 0.946 nan 8.190 nan 0.000 0.466 171 G N 3.876 112.647 108.800 -0.049 0.000 2.339 171 G HA2 -0.237 3.713 3.960 -0.018 0.000 0.209 171 G HA3 -0.237 3.713 3.960 -0.018 0.000 0.209 171 G C 0.560 175.434 174.900 -0.042 0.000 1.015 171 G CA 0.124 45.199 45.100 -0.042 0.000 0.635 171 G HN 1.114 nan 8.290 nan 0.000 0.499 172 S N 0.578 116.255 115.700 -0.038 0.000 2.622 172 S HA 0.449 4.909 4.470 -0.018 0.000 0.251 172 S C 0.275 174.841 174.600 -0.057 0.000 1.402 172 S CA 0.823 59.005 58.200 -0.030 0.000 0.972 172 S CB 0.904 64.091 63.200 -0.021 0.000 0.913 172 S HN 0.687 nan 8.310 nan 0.000 0.573 173 K N -0.344 120.023 120.400 -0.055 0.000 2.350 173 K HA 0.713 5.023 4.320 -0.018 0.000 0.241 173 K C -1.046 175.462 176.600 -0.153 0.000 0.994 173 K CA -0.729 55.463 56.287 -0.159 0.000 0.839 173 K CB 1.554 33.911 32.500 -0.238 0.000 1.244 173 K HN 0.592 nan 8.250 nan 0.000 0.443 174 I N 1.974 122.370 120.570 -0.290 0.000 2.548 174 I HA 0.246 4.406 4.170 -0.018 0.000 0.287 174 I C -1.494 174.473 176.117 -0.248 0.000 1.103 174 I CA -0.729 60.481 61.300 -0.151 0.000 1.049 174 I CB 1.373 39.317 38.000 -0.093 0.000 1.232 174 I HN 0.483 nan 8.210 nan 0.000 0.429 175 Y N 5.376 125.678 120.300 0.003 0.000 2.331 175 Y HA 0.569 5.108 4.550 -0.018 0.000 0.338 175 Y C 0.029 175.937 175.900 0.013 0.000 0.976 175 Y CA -0.925 57.181 58.100 0.010 0.000 1.137 175 Y CB 1.632 40.102 38.460 0.016 0.000 1.172 175 Y HN 0.166 nan 8.280 nan 0.000 0.478 176 V N 3.012 123.007 119.914 0.135 0.000 2.630 176 V HA 0.230 4.339 4.120 -0.018 0.000 0.305 176 V C -0.198 175.956 176.094 0.101 0.000 1.046 176 V CA -1.107 61.249 62.300 0.094 0.000 0.934 176 V CB 1.569 33.423 31.823 0.052 0.000 1.003 176 V HN 0.859 nan 8.190 nan 0.000 0.451 177 D N 3.119 123.572 120.400 0.089 0.000 4.028 177 D HA -0.198 4.431 4.640 -0.018 0.000 0.233 177 D C 0.630 176.979 176.300 0.082 0.000 1.080 177 D CA 1.227 55.276 54.000 0.082 0.000 1.181 177 D CB -0.518 40.323 40.800 0.069 0.000 0.815 177 D HN 1.054 nan 8.370 nan 0.000 0.401 178 D N 1.545 121.992 120.400 0.078 0.000 3.059 178 D HA -0.254 4.375 4.640 -0.018 0.000 0.222 178 D C 1.157 177.490 176.300 0.055 0.000 1.185 178 D CA 3.178 57.214 54.000 0.060 0.000 0.904 178 D CB -0.994 39.835 40.800 0.049 0.000 1.122 178 D HN 1.156 nan 8.370 nan 0.000 0.410 179 G N -1.994 106.867 108.800 0.101 0.000 2.179 179 G HA2 -0.376 3.574 3.960 -0.018 0.000 0.260 179 G HA3 -0.376 3.574 3.960 -0.018 0.000 0.260 179 G C 1.136 176.149 174.900 0.188 0.000 0.977 179 G CA 0.459 45.650 45.100 0.151 0.000 0.641 179 G HN 0.500 nan 8.290 nan 0.000 0.533 180 L N -0.070 121.224 121.223 0.117 0.000 2.042 180 L HA 0.037 4.367 4.340 -0.018 0.000 0.210 180 L C 1.392 178.328 176.870 0.109 0.000 1.076 180 L CA 0.942 55.840 54.840 0.097 0.000 0.749 180 L CB -0.408 41.691 42.059 0.066 0.000 0.893 180 L HN 0.213 nan 8.230 nan 0.000 0.432 181 I N 0.393 121.025 120.570 0.104 0.000 2.342 181 I HA 0.132 4.291 4.170 -0.018 0.000 0.291 181 I C 0.344 176.495 176.117 0.056 0.000 1.010 181 I CA 0.176 61.516 61.300 0.066 0.000 1.308 181 I CB 1.093 39.118 38.000 0.041 0.000 1.400 181 I HN 0.071 nan 8.210 nan 0.000 0.488 182 S N 7.188 122.876 115.700 -0.021 0.000 2.513 182 S HA 0.882 5.341 4.470 -0.018 0.000 0.299 182 S C -0.632 173.844 174.600 -0.206 0.000 1.087 182 S CA -0.788 57.276 58.200 -0.227 0.000 1.012 182 S CB 2.297 65.331 63.200 -0.278 0.000 1.044 182 S HN 0.443 nan 8.310 nan 0.000 0.485 183 L N 0.806 121.864 121.223 -0.275 0.000 2.211 183 L HA 0.750 5.079 4.340 -0.018 0.000 0.259 183 L C -0.608 176.145 176.870 -0.194 0.000 1.031 183 L CA -1.037 53.695 54.840 -0.180 0.000 0.877 183 L CB 1.688 43.665 42.059 -0.137 0.000 1.457 183 L HN 0.762 nan 8.230 nan 0.000 0.466 184 Q N 0.119 119.837 119.800 -0.136 0.000 2.296 184 Q HA 0.365 4.695 4.340 -0.018 0.000 0.254 184 Q C -1.739 174.200 176.000 -0.102 0.000 0.936 184 Q CA -0.375 55.358 55.803 -0.116 0.000 0.834 184 Q CB 2.241 30.924 28.738 -0.092 0.000 1.340 184 Q HN 0.347 nan 8.270 nan 0.000 0.428 185 V N 6.071 125.925 119.914 -0.099 0.000 2.421 185 V HA 0.036 4.145 4.120 -0.018 0.000 0.271 185 V C 0.842 176.880 176.094 -0.093 0.000 1.031 185 V CA 0.209 62.447 62.300 -0.103 0.000 1.032 185 V CB 0.675 32.439 31.823 -0.097 0.000 1.009 185 V HN 0.795 nan 8.190 nan 0.000 0.477 186 K N 3.678 124.017 120.400 -0.102 0.000 2.167 186 K HA 0.007 4.316 4.320 -0.018 0.000 0.203 186 K C 0.301 176.847 176.600 -0.090 0.000 1.052 186 K CA 0.630 56.865 56.287 -0.086 0.000 0.956 186 K CB 0.107 32.557 32.500 -0.084 0.000 0.735 186 K HN 0.892 nan 8.250 nan 0.000 0.451 187 Q N -0.453 119.274 119.800 -0.121 0.000 2.403 187 Q HA 0.262 4.591 4.340 -0.018 0.000 0.267 187 Q C -1.142 174.762 176.000 -0.160 0.000 0.991 187 Q CA -0.637 55.094 55.803 -0.121 0.000 0.906 187 Q CB 1.056 29.726 28.738 -0.113 0.000 1.422 187 Q HN -0.152 nan 8.270 nan 0.000 0.400 188 K N 1.629 121.959 120.400 -0.116 0.000 2.338 188 K HA 0.516 4.825 4.320 -0.018 0.000 0.290 188 K C 0.100 176.629 176.600 -0.118 0.000 1.069 188 K CA 0.205 56.422 56.287 -0.116 0.000 0.941 188 K CB 0.163 32.622 32.500 -0.069 0.000 1.023 188 K HN 0.844 nan 8.250 nan 0.000 0.477 189 G N 2.343 111.024 108.800 -0.198 0.000 2.611 189 G HA2 0.247 4.196 3.960 -0.018 0.000 0.273 189 G HA3 0.247 4.196 3.960 -0.018 0.000 0.273 189 G C 0.763 175.733 174.900 0.118 0.000 1.305 189 G CA 0.132 45.174 45.100 -0.097 0.000 1.010 189 G HN 0.724 nan 8.290 nan 0.000 0.509 190 A N -0.564 122.432 122.820 0.293 0.000 1.855 190 A HA 0.149 4.458 4.320 -0.018 0.000 0.213 190 A C 1.500 179.161 177.584 0.130 0.000 1.195 190 A CA 2.083 54.212 52.037 0.154 0.000 0.610 190 A CB -0.093 18.976 19.000 0.115 0.000 0.837 190 A HN 0.671 nan 8.150 nan 0.000 0.444 191 D N -2.770 117.760 120.400 0.217 0.000 2.712 191 D HA 0.339 4.969 4.640 -0.018 0.000 0.300 191 D C -0.253 176.195 176.300 0.248 0.000 1.521 191 D CA -0.435 53.648 54.000 0.138 0.000 0.790 191 D CB -0.080 40.755 40.800 0.059 0.000 1.155 191 D HN 0.353 nan 8.370 nan 0.000 0.456 192 F N -0.728 119.192 119.950 -0.049 0.000 2.693 192 F HA 0.694 5.211 4.527 -0.017 0.000 0.309 192 F C -2.451 173.313 175.800 -0.060 0.000 1.129 192 F CA -2.027 55.938 58.000 -0.057 0.000 0.948 192 F CB 0.852 39.823 39.000 -0.049 0.000 1.315 192 F HN -0.174 nan 8.300 nan 0.000 0.447 193 L N 2.509 123.548 121.223 -0.306 0.000 2.386 193 L HA 0.772 5.101 4.340 -0.018 0.000 0.271 193 L C -1.100 175.536 176.870 -0.390 0.000 0.993 193 L CA -1.330 53.269 54.840 -0.402 0.000 0.819 193 L CB 2.241 44.175 42.059 -0.209 0.000 1.294 193 L HN 0.591 nan 8.230 nan 0.000 0.414 194 V N 1.306 120.977 119.914 -0.405 0.000 2.304 194 V HA 0.303 4.413 4.120 -0.018 0.000 0.278 194 V C 0.512 176.502 176.094 -0.173 0.000 1.018 194 V CA -0.484 61.660 62.300 -0.260 0.000 0.814 194 V CB 1.130 32.795 31.823 -0.262 0.000 1.021 194 V HN 0.937 nan 8.190 nan 0.000 0.440 195 T N 0.823 115.300 114.554 -0.129 0.000 2.867 195 T HA 0.622 4.961 4.350 -0.018 0.000 0.286 195 T C -0.283 174.369 174.700 -0.080 0.000 1.022 195 T CA -0.586 61.452 62.100 -0.104 0.000 0.933 195 T CB 2.152 70.962 68.868 -0.096 0.000 1.280 195 T HN 0.602 nan 8.240 nan 0.000 0.566 196 E N 0.612 120.768 120.200 -0.073 0.000 2.466 196 E HA 0.286 4.626 4.350 -0.018 0.000 0.308 196 E C -1.158 175.408 176.600 -0.058 0.000 0.933 196 E CA -0.528 55.838 56.400 -0.057 0.000 0.800 196 E CB 1.845 31.514 29.700 -0.053 0.000 1.434 196 E HN 0.610 nan 8.360 nan 0.000 0.389 197 V N 4.318 124.204 119.914 -0.046 0.000 2.726 197 V HA -0.148 3.962 4.120 -0.018 0.000 0.304 197 V C 1.588 177.657 176.094 -0.042 0.000 1.115 197 V CA 1.298 63.572 62.300 -0.043 0.000 1.264 197 V CB 0.690 32.499 31.823 -0.024 0.000 0.867 197 V HN 0.788 nan 8.190 nan 0.000 0.498 198 E N 3.042 123.211 120.200 -0.051 0.000 2.162 198 E HA 0.048 4.387 4.350 -0.018 0.000 0.193 198 E C 0.091 176.680 176.600 -0.018 0.000 0.953 198 E CA 0.653 57.028 56.400 -0.041 0.000 0.849 198 E CB 0.377 30.039 29.700 -0.064 0.000 0.810 198 E HN 1.001 nan 8.360 nan 0.000 0.470 199 N N -0.459 118.235 118.700 -0.011 0.000 2.664 199 N HA 0.262 4.991 4.740 -0.018 0.000 0.268 199 N C -0.250 175.266 175.510 0.009 0.000 1.222 199 N CA -0.368 52.686 53.050 0.006 0.000 0.805 199 N CB 1.270 39.771 38.487 0.022 0.000 1.399 199 N HN 0.072 nan 8.380 nan 0.000 0.547 200 G N 0.518 109.322 108.800 0.007 0.000 2.518 200 G HA2 0.541 4.490 3.960 -0.018 0.000 0.284 200 G HA3 0.541 4.490 3.960 -0.018 0.000 0.284 200 G C 0.310 175.221 174.900 0.018 0.000 1.362 200 G CA 0.145 45.250 45.100 0.010 0.000 1.065 200 G HN 1.009 nan 8.290 nan 0.000 0.561 201 G N -2.536 106.276 108.800 0.019 0.000 2.356 201 G HA2 0.503 4.453 3.960 -0.018 0.000 0.300 201 G HA3 0.503 4.453 3.960 -0.018 0.000 0.300 201 G C -0.386 174.528 174.900 0.024 0.000 1.331 201 G CA 0.170 45.283 45.100 0.023 0.000 0.905 201 G HN 1.582 nan 8.290 nan 0.000 0.587 202 S N -0.456 115.259 115.700 0.025 0.000 2.430 202 S HA 0.455 4.914 4.470 -0.018 0.000 0.282 202 S C 0.014 174.633 174.600 0.031 0.000 1.186 202 S CA -0.410 57.805 58.200 0.026 0.000 1.060 202 S CB 1.301 64.516 63.200 0.024 0.000 0.966 202 S HN 1.477 nan 8.310 nan 0.000 0.501 203 L N 5.375 126.618 121.223 0.033 0.000 2.302 203 L HA 0.592 4.922 4.340 -0.018 0.000 0.285 203 L C 0.701 177.598 176.870 0.044 0.000 1.090 203 L CA 0.105 54.969 54.840 0.041 0.000 0.866 203 L CB -0.060 42.023 42.059 0.041 0.000 1.244 203 L HN 0.875 nan 8.230 nan 0.000 0.435 204 G N 2.948 111.774 108.800 0.044 0.000 2.485 204 G HA2 0.409 4.358 3.960 -0.018 0.000 0.260 204 G HA3 0.409 4.358 3.960 -0.018 0.000 0.260 204 G C -0.488 174.446 174.900 0.058 0.000 1.459 204 G CA 0.090 45.216 45.100 0.043 0.000 1.060 204 G HN 0.750 nan 8.290 nan 0.000 0.546 205 S N -1.800 113.935 115.700 0.058 0.000 2.537 205 S HA 0.521 4.980 4.470 -0.018 0.000 0.301 205 S C -0.203 174.453 174.600 0.093 0.000 1.092 205 S CA -0.537 57.711 58.200 0.080 0.000 1.048 205 S CB 1.722 64.965 63.200 0.071 0.000 1.053 205 S HN 0.681 nan 8.310 nan 0.000 0.501 206 K N 0.102 120.580 120.400 0.130 0.000 3.162 206 K HA -0.099 4.210 4.320 -0.018 0.000 0.268 206 K C -0.976 175.706 176.600 0.136 0.000 1.062 206 K CA 0.425 56.802 56.287 0.150 0.000 0.769 206 K CB -1.163 31.427 32.500 0.150 0.000 1.274 206 K HN 0.524 nan 8.250 nan 0.000 0.478 207 K N 0.804 121.272 120.400 0.114 0.000 2.227 207 K HA 0.231 4.541 4.320 -0.018 0.000 0.280 207 K C 0.927 177.584 176.600 0.095 0.000 1.041 207 K CA 0.005 56.353 56.287 0.101 0.000 0.905 207 K CB 1.277 33.826 32.500 0.083 0.000 1.068 207 K HN 0.349 nan 8.250 nan 0.000 0.470 208 G N 1.131 109.993 108.800 0.104 0.000 2.760 208 G HA2 0.196 4.146 3.960 -0.018 0.000 0.236 208 G HA3 0.196 4.146 3.960 -0.018 0.000 0.236 208 G C -0.465 174.478 174.900 0.071 0.000 1.243 208 G CA -0.273 44.880 45.100 0.088 0.000 0.850 208 G HN 0.300 nan 8.290 nan 0.000 0.595 209 V N 1.405 121.348 119.914 0.048 0.000 2.841 209 V HA 0.425 4.535 4.120 -0.018 0.000 0.310 209 V C -0.538 175.582 176.094 0.042 0.000 1.090 209 V CA -1.012 61.315 62.300 0.045 0.000 0.930 209 V CB 2.417 34.246 31.823 0.010 0.000 1.014 209 V HN 0.809 nan 8.190 nan 0.000 0.425 210 N N 2.667 121.420 118.700 0.089 0.000 2.258 210 N HA 0.713 5.442 4.740 -0.018 0.000 0.299 210 N C -1.188 174.390 175.510 0.114 0.000 1.047 210 N CA -0.560 52.543 53.050 0.088 0.000 0.814 210 N CB 2.169 40.722 38.487 0.111 0.000 1.413 210 N HN 0.575 nan 8.380 nan 0.000 0.478 211 L N 2.632 123.890 121.223 0.058 0.000 2.502 211 L HA 0.480 4.810 4.340 -0.018 0.000 0.247 211 L C -2.391 174.519 176.870 0.067 0.000 1.180 211 L CA -1.618 53.262 54.840 0.067 0.000 0.956 211 L CB 0.726 42.804 42.059 0.032 0.000 1.282 211 L HN 0.264 nan 8.230 nan 0.000 0.470 212 P HA 0.152 nan 4.420 nan 0.000 0.270 212 P C 1.085 178.424 177.300 0.066 0.000 1.223 212 P CA 0.449 63.600 63.100 0.086 0.000 0.785 212 P CB 0.970 32.735 31.700 0.108 0.000 0.923 213 G N 0.108 108.930 108.800 0.036 0.000 2.353 213 G HA2 -0.276 3.674 3.960 -0.018 0.000 0.258 213 G HA3 -0.276 3.674 3.960 -0.018 0.000 0.258 213 G C 0.498 175.401 174.900 0.004 0.000 1.013 213 G CA 0.350 45.456 45.100 0.011 0.000 0.622 213 G HN 0.883 nan 8.290 nan 0.000 0.535 214 A N 0.005 122.835 122.820 0.017 0.000 2.302 214 A HA 0.853 5.162 4.320 -0.018 0.000 0.285 214 A C 0.615 178.203 177.584 0.006 0.000 1.105 214 A CA 0.825 52.872 52.037 0.017 0.000 0.816 214 A CB 1.180 20.200 19.000 0.034 0.000 1.067 214 A HN 1.956 nan 8.150 nan 0.000 0.489 215 A N 2.164 124.992 122.820 0.013 0.000 2.937 215 A HA 0.517 4.826 4.320 -0.018 0.000 0.338 215 A C 0.309 177.904 177.584 0.018 0.000 1.273 215 A CA -0.302 51.737 52.037 0.005 0.000 0.937 215 A CB -1.011 17.991 19.000 0.004 0.000 1.133 215 A HN 1.783 nan 8.150 nan 0.000 0.491 216 V N -0.324 119.574 119.914 -0.028 0.000 2.901 216 V HA 0.218 4.328 4.120 -0.018 0.000 0.307 216 V C 0.419 176.484 176.094 -0.048 0.000 1.084 216 V CA 0.596 62.843 62.300 -0.087 0.000 1.184 216 V CB 0.445 32.064 31.823 -0.340 0.000 0.941 216 V HN 0.750 nan 8.190 nan 0.000 0.493 217 D N 1.169 121.580 120.400 0.019 0.000 2.469 217 D HA 0.221 4.850 4.640 -0.018 0.000 0.215 217 D C 0.332 176.637 176.300 0.008 0.000 1.154 217 D CA -0.403 53.618 54.000 0.035 0.000 0.832 217 D CB -0.188 40.668 40.800 0.093 0.000 1.008 217 D HN 0.516 nan 8.370 nan 0.000 0.506 218 L N 1.267 122.433 121.223 -0.095 0.000 2.525 218 L HA 0.179 4.509 4.340 -0.018 0.000 0.278 218 L C -1.776 175.056 176.870 -0.063 0.000 1.218 218 L CA -1.344 53.440 54.840 -0.094 0.000 0.878 218 L CB 0.027 41.937 42.059 -0.248 0.000 1.127 218 L HN -0.138 nan 8.230 nan 0.000 0.492 219 P HA -0.038 nan 4.420 nan 0.000 0.262 219 P C 0.204 177.499 177.300 -0.008 0.000 1.182 219 P CA 0.088 63.186 63.100 -0.003 0.000 0.761 219 P CB 0.869 32.578 31.700 0.015 0.000 0.795 220 A N 3.747 126.570 122.820 0.004 0.000 1.859 220 A HA -0.106 4.203 4.320 -0.018 0.000 0.217 220 A C 0.768 178.370 177.584 0.030 0.000 1.198 220 A CA 1.673 53.721 52.037 0.019 0.000 0.629 220 A CB -0.820 18.192 19.000 0.021 0.000 0.830 220 A HN 0.443 nan 8.150 nan 0.000 0.446 221 V N 0.564 120.494 119.914 0.027 0.000 2.409 221 V HA 0.514 4.623 4.120 -0.018 0.000 0.291 221 V C 0.195 176.308 176.094 0.032 0.000 1.020 221 V CA -0.139 62.180 62.300 0.032 0.000 0.848 221 V CB 1.123 32.964 31.823 0.031 0.000 0.990 221 V HN 0.630 nan 8.190 nan 0.000 0.430 222 S N 2.481 118.203 115.700 0.036 0.000 2.768 222 S HA 0.506 4.965 4.470 -0.018 0.000 0.300 222 S C 0.979 175.607 174.600 0.048 0.000 1.122 222 S CA -0.054 58.169 58.200 0.039 0.000 0.995 222 S CB 1.886 65.109 63.200 0.038 0.000 1.195 222 S HN 0.676 nan 8.310 nan 0.000 0.547 223 E N 1.270 121.501 120.200 0.050 0.000 2.033 223 E HA -0.251 4.088 4.350 -0.018 0.000 0.199 223 E C 1.912 178.554 176.600 0.070 0.000 1.011 223 E CA 2.263 58.697 56.400 0.055 0.000 0.815 223 E CB -0.486 29.245 29.700 0.052 0.000 0.755 223 E HN 0.749 nan 8.360 nan 0.000 0.451 224 K N -0.132 120.314 120.400 0.078 0.000 2.103 224 K HA -0.204 4.105 4.320 -0.018 0.000 0.207 224 K C 1.569 178.235 176.600 0.110 0.000 1.048 224 K CA 1.911 58.261 56.287 0.105 0.000 0.930 224 K CB -0.161 32.403 32.500 0.106 0.000 0.716 224 K HN 0.184 nan 8.250 nan 0.000 0.444 225 D N 0.633 121.080 120.400 0.078 0.000 2.117 225 D HA -0.117 4.513 4.640 -0.018 0.000 0.198 225 D C 1.951 178.281 176.300 0.050 0.000 0.982 225 D CA 1.188 55.222 54.000 0.056 0.000 0.828 225 D CB -0.062 40.765 40.800 0.045 0.000 0.967 225 D HN 0.333 nan 8.370 nan 0.000 0.464 226 I N 0.796 121.401 120.570 0.059 0.000 2.226 226 I HA -0.242 3.917 4.170 -0.018 0.000 0.245 226 I C 2.402 178.573 176.117 0.089 0.000 1.100 226 I CA 0.897 62.233 61.300 0.059 0.000 1.374 226 I CB -0.146 37.888 38.000 0.055 0.000 1.057 226 I HN -0.081 nan 8.210 nan 0.000 0.413 227 Q N 0.457 120.330 119.800 0.122 0.000 2.123 227 Q HA -0.159 4.171 4.340 -0.018 0.000 0.199 227 Q C 1.755 177.935 176.000 0.299 0.000 0.966 227 Q CA 1.375 57.295 55.803 0.195 0.000 0.845 227 Q CB -0.285 28.559 28.738 0.177 0.000 0.907 227 Q HN 0.484 nan 8.270 nan 0.000 0.439 228 D N 0.024 120.544 120.400 0.200 0.000 2.123 228 D HA -0.059 4.571 4.640 -0.018 0.000 0.200 228 D C 2.105 178.387 176.300 -0.029 0.000 0.976 228 D CA 0.495 54.521 54.000 0.042 0.000 0.831 228 D CB -0.067 40.682 40.800 -0.084 0.000 0.974 228 D HN 0.175 nan 8.370 nan 0.000 0.469 229 L N 0.664 121.869 121.223 -0.030 0.000 2.012 229 L HA -0.176 4.153 4.340 -0.018 0.000 0.210 229 L C 2.383 179.254 176.870 0.002 0.000 1.073 229 L CA 1.267 56.077 54.840 -0.051 0.000 0.748 229 L CB -0.196 41.847 42.059 -0.026 0.000 0.891 229 L HN -0.037 nan 8.230 nan 0.000 0.431 230 K N -0.876 119.566 120.400 0.070 0.000 2.148 230 K HA -0.196 4.114 4.320 -0.018 0.000 0.204 230 K C 2.019 178.687 176.600 0.113 0.000 1.050 230 K CA 1.246 57.581 56.287 0.081 0.000 0.942 230 K CB -0.189 32.372 32.500 0.101 0.000 0.724 230 K HN 0.119 nan 8.250 nan 0.000 0.446 231 F N 1.285 121.258 119.950 0.038 0.000 2.134 231 F HA -0.120 4.397 4.527 -0.018 0.000 0.299 231 F C 1.986 177.779 175.800 -0.011 0.000 1.097 231 F CA 1.764 59.805 58.000 0.069 0.000 1.264 231 F CB -0.705 38.349 39.000 0.089 0.000 1.001 231 F HN -0.025 nan 8.300 nan 0.000 0.479 232 G N -0.012 108.679 108.800 -0.180 0.000 2.422 232 G HA2 -0.199 3.750 3.960 -0.018 0.000 0.218 232 G HA3 -0.199 3.750 3.960 -0.018 0.000 0.218 232 G C 1.665 176.428 174.900 -0.229 0.000 1.146 232 G CA 1.210 46.137 45.100 -0.288 0.000 0.769 232 G HN 0.366 nan 8.290 nan 0.000 0.547 233 V N 0.538 120.368 119.914 -0.140 0.000 2.453 233 V HA -0.118 3.991 4.120 -0.018 0.000 0.247 233 V C 2.577 178.605 176.094 -0.111 0.000 1.048 233 V CA 2.012 64.255 62.300 -0.096 0.000 1.049 233 V CB -0.453 31.342 31.823 -0.046 0.000 0.672 233 V HN 0.439 nan 8.190 nan 0.000 0.457 234 E N -0.172 119.945 120.200 -0.138 0.000 2.047 234 E HA -0.201 4.138 4.350 -0.018 0.000 0.191 234 E C 2.312 178.794 176.600 -0.196 0.000 0.987 234 E CA 1.054 57.378 56.400 -0.127 0.000 0.799 234 E CB -0.158 29.491 29.700 -0.084 0.000 0.752 234 E HN 0.488 nan 8.360 nan 0.000 0.449 235 Q N 0.463 120.037 119.800 -0.376 0.000 2.436 235 Q HA -0.110 4.220 4.340 -0.018 0.000 0.209 235 Q C -0.005 175.881 176.000 -0.190 0.000 0.965 235 Q CA 0.832 56.423 55.803 -0.353 0.000 0.910 235 Q CB -0.010 28.356 28.738 -0.619 0.000 0.980 235 Q HN 0.239 nan 8.270 nan 0.000 0.491 236 D N -0.599 119.708 120.400 -0.156 0.000 2.775 236 D HA -0.138 4.492 4.640 -0.018 0.000 0.235 236 D C -0.245 176.007 176.300 -0.081 0.000 1.120 236 D CA 0.651 54.596 54.000 -0.092 0.000 0.708 236 D CB -1.291 39.474 40.800 -0.058 0.000 1.084 236 D HN 0.129 nan 8.370 nan 0.000 0.434 237 V N -2.661 117.186 119.914 -0.111 0.000 3.185 237 V HA 0.361 4.470 4.120 -0.018 0.000 0.305 237 V C 1.345 177.395 176.094 -0.073 0.000 1.090 237 V CA 0.555 62.796 62.300 -0.098 0.000 1.107 237 V CB 1.262 33.001 31.823 -0.140 0.000 1.061 237 V HN 0.103 nan 8.190 nan 0.000 0.480 238 D N 1.644 122.006 120.400 -0.063 0.000 2.355 238 D HA 0.188 4.817 4.640 -0.018 0.000 0.206 238 D C 0.614 176.887 176.300 -0.044 0.000 1.010 238 D CA 1.175 55.156 54.000 -0.032 0.000 0.875 238 D CB 0.613 41.414 40.800 0.002 0.000 0.966 238 D HN 0.803 nan 8.370 nan 0.000 0.512 239 M N -1.145 118.392 119.600 -0.106 0.000 2.578 239 M HA 0.501 4.971 4.480 -0.018 0.000 0.276 239 M C -1.892 174.278 176.300 -0.217 0.000 1.245 239 M CA -0.922 54.310 55.300 -0.113 0.000 0.871 239 M CB 3.110 35.670 32.600 -0.066 0.000 1.722 239 M HN -0.419 nan 8.290 nan 0.000 0.473 240 V N 2.645 122.484 119.914 -0.126 0.000 2.444 240 V HA 0.530 4.639 4.120 -0.018 0.000 0.294 240 V C -1.389 174.746 176.094 0.068 0.000 1.022 240 V CA -0.342 61.883 62.300 -0.125 0.000 0.850 240 V CB 1.803 33.581 31.823 -0.076 0.000 0.992 240 V HN 0.676 nan 8.190 nan 0.000 0.426 241 F N 4.158 124.071 119.950 -0.062 0.000 2.375 241 F HA 0.591 5.108 4.527 -0.017 0.000 0.362 241 F C 0.780 176.542 175.800 -0.064 0.000 1.129 241 F CA -1.470 56.495 58.000 -0.060 0.000 1.154 241 F CB 0.929 39.899 39.000 -0.051 0.000 1.205 241 F HN 0.506 nan 8.300 nan 0.000 0.513 242 A N 2.953 125.842 122.820 0.114 0.000 2.310 242 A HA 0.500 4.809 4.320 -0.018 0.000 0.300 242 A C 0.396 177.987 177.584 0.012 0.000 1.269 242 A CA -0.393 51.671 52.037 0.045 0.000 0.909 242 A CB -0.134 18.881 19.000 0.024 0.000 1.144 242 A HN 0.586 nan 8.150 nan 0.000 0.540 243 S N 1.504 117.213 115.700 0.015 0.000 2.549 243 S HA 0.408 4.868 4.470 -0.018 0.000 0.279 243 S C 0.084 174.723 174.600 0.066 0.000 1.321 243 S CA 0.045 58.199 58.200 -0.076 0.000 1.054 243 S CB -0.438 62.742 63.200 -0.033 0.000 0.899 243 S HN 0.802 nan 8.310 nan 0.000 0.497 244 F N -0.566 119.377 119.950 -0.012 0.000 2.988 244 F HA -0.176 4.341 4.527 -0.018 0.000 0.287 244 F C 0.386 176.174 175.800 -0.021 0.000 0.781 244 F CA -0.336 57.653 58.000 -0.019 0.000 1.221 244 F CB -1.645 37.339 39.000 -0.028 0.000 1.392 244 F HN 0.424 nan 8.300 nan 0.000 0.425 245 I N 1.366 121.983 120.570 0.079 0.000 2.906 245 I HA -0.155 4.004 4.170 -0.018 0.000 0.302 245 I C 1.487 177.631 176.117 0.045 0.000 1.220 245 I CA 1.078 62.400 61.300 0.037 0.000 1.441 245 I CB 0.276 38.267 38.000 -0.016 0.000 1.336 245 I HN 0.374 nan 8.210 nan 0.000 0.565 246 R N 4.633 125.153 120.500 0.032 0.000 2.383 246 R HA 0.164 4.493 4.340 -0.018 0.000 0.205 246 R C -0.043 176.260 176.300 0.005 0.000 0.875 246 R CA 0.067 56.188 56.100 0.035 0.000 1.039 246 R CB 0.688 31.014 30.300 0.043 0.000 1.267 246 R HN 0.648 nan 8.270 nan 0.000 0.635 247 K N -1.301 119.084 120.400 -0.024 0.000 2.512 247 K HA 0.579 4.888 4.320 -0.018 0.000 0.263 247 K C 0.081 176.613 176.600 -0.114 0.000 0.966 247 K CA -0.369 55.888 56.287 -0.050 0.000 0.851 247 K CB 1.787 34.271 32.500 -0.028 0.000 1.395 247 K HN -0.158 nan 8.250 nan 0.000 0.440 248 A N 0.815 123.543 122.820 -0.153 0.000 2.076 248 A HA -0.176 4.133 4.320 -0.018 0.000 0.220 248 A C 2.082 179.373 177.584 -0.489 0.000 1.160 248 A CA 2.118 53.972 52.037 -0.304 0.000 0.653 248 A CB -0.863 17.996 19.000 -0.234 0.000 0.801 248 A HN 0.831 nan 8.150 nan 0.000 0.455 249 S N -0.359 115.215 115.700 -0.210 0.000 2.453 249 S HA -0.114 4.345 4.470 -0.018 0.000 0.231 249 S C 1.219 175.775 174.600 -0.073 0.000 1.005 249 S CA 1.374 59.528 58.200 -0.077 0.000 0.949 249 S CB -0.387 62.830 63.200 0.029 0.000 0.774 249 S HN 0.493 nan 8.310 nan 0.000 0.510 250 D N 0.918 121.258 120.400 -0.099 0.000 2.194 250 D HA 0.062 4.691 4.640 -0.018 0.000 0.204 250 D C 1.908 178.172 176.300 -0.060 0.000 0.964 250 D CA 0.644 54.615 54.000 -0.049 0.000 0.846 250 D CB -0.183 40.599 40.800 -0.029 0.000 0.962 250 D HN 0.318 nan 8.370 nan 0.000 0.490 251 V N 0.263 120.089 119.914 -0.148 0.000 2.548 251 V HA -0.179 3.930 4.120 -0.018 0.000 0.249 251 V C 1.726 177.802 176.094 -0.030 0.000 1.055 251 V CA 1.444 63.674 62.300 -0.117 0.000 1.065 251 V CB -0.466 31.247 31.823 -0.182 0.000 0.681 251 V HN 0.352 nan 8.190 nan 0.000 0.462 252 H N 0.007 119.071 119.070 -0.010 0.000 2.389 252 H HA -0.105 4.441 4.556 -0.017 0.000 0.299 252 H C 2.331 177.657 175.328 -0.002 0.000 1.081 252 H CA 1.422 57.466 56.048 -0.007 0.000 1.345 252 H CB 0.213 29.970 29.762 -0.007 0.000 1.393 252 H HN 0.510 nan 8.280 nan 0.000 0.520 253 E N 0.509 120.778 120.200 0.115 0.000 2.150 253 E HA -0.116 4.223 4.350 -0.018 0.000 0.193 253 E C 2.287 178.916 176.600 0.048 0.000 0.985 253 E CA 0.983 57.423 56.400 0.067 0.000 0.814 253 E CB 0.055 29.782 29.700 0.046 0.000 0.752 253 E HN 0.268 nan 8.360 nan 0.000 0.466 254 V N 1.499 121.436 119.914 0.038 0.000 2.453 254 V HA -0.186 3.923 4.120 -0.018 0.000 0.247 254 V C 2.352 178.462 176.094 0.027 0.000 1.048 254 V CA 1.361 63.675 62.300 0.023 0.000 1.049 254 V CB -0.391 31.439 31.823 0.010 0.000 0.672 254 V HN 0.187 nan 8.190 nan 0.000 0.457 255 R N 0.153 120.680 120.500 0.045 0.000 2.073 255 R HA -0.143 4.187 4.340 -0.018 0.000 0.234 255 R C 2.369 178.687 176.300 0.031 0.000 1.134 255 R CA 1.393 57.518 56.100 0.041 0.000 0.952 255 R CB -0.450 29.888 30.300 0.064 0.000 0.850 255 R HN 0.467 nan 8.270 nan 0.000 0.433 256 K N 0.212 120.635 120.400 0.039 0.000 2.015 256 K HA -0.185 4.124 4.320 -0.018 0.000 0.220 256 K C 2.112 178.725 176.600 0.022 0.000 1.055 256 K CA 2.085 58.389 56.287 0.027 0.000 0.951 256 K CB -0.353 32.167 32.500 0.034 0.000 0.725 256 K HN -0.037 nan 8.250 nan 0.000 0.449 257 V N 1.679 121.607 119.914 0.024 0.000 2.324 257 V HA -0.260 3.850 4.120 -0.018 0.000 0.250 257 V C 2.165 178.267 176.094 0.014 0.000 1.060 257 V CA 1.718 64.030 62.300 0.020 0.000 1.042 257 V CB -0.477 31.358 31.823 0.021 0.000 0.650 257 V HN 0.326 nan 8.190 nan 0.000 0.450 258 L N -0.139 121.089 121.223 0.008 0.000 2.353 258 L HA 0.095 4.424 4.340 -0.018 0.000 0.220 258 L C 1.619 178.491 176.870 0.003 0.000 1.133 258 L CA 0.764 55.604 54.840 -0.001 0.000 0.798 258 L CB -1.276 40.780 42.059 -0.005 0.000 0.922 258 L HN 0.594 nan 8.230 nan 0.000 0.445 259 G N 0.254 109.059 108.800 0.008 0.000 2.598 259 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.269 259 G HA3 -0.319 3.630 3.960 -0.018 0.000 0.269 259 G C 0.628 175.530 174.900 0.005 0.000 1.289 259 G CA 0.293 45.398 45.100 0.007 0.000 0.926 259 G HN 0.245 nan 8.290 nan 0.000 0.567 260 E N -0.029 120.173 120.200 0.004 0.000 2.170 260 E HA -0.007 4.333 4.350 -0.018 0.000 0.191 260 E C 2.564 179.165 176.600 0.002 0.000 0.981 260 E CA 0.872 57.274 56.400 0.003 0.000 0.830 260 E CB -0.185 29.516 29.700 0.003 0.000 0.775 260 E HN 0.471 nan 8.360 nan 0.000 0.470 261 K N 0.207 120.608 120.400 0.001 0.000 2.147 261 K HA -0.064 4.246 4.320 -0.018 0.000 0.205 261 K C 1.815 178.411 176.600 -0.006 0.000 1.049 261 K CA 1.212 57.497 56.287 -0.002 0.000 0.936 261 K CB -0.219 32.279 32.500 -0.003 0.000 0.722 261 K HN 0.148 nan 8.250 nan 0.000 0.446 262 G N 1.594 110.390 108.800 -0.007 0.000 3.233 262 G HA2 -0.068 3.881 3.960 -0.018 0.000 0.234 262 G HA3 -0.068 3.881 3.960 -0.018 0.000 0.234 262 G C 1.136 176.033 174.900 -0.004 0.000 1.137 262 G CA -0.184 44.909 45.100 -0.012 0.000 0.763 262 G HN 0.339 nan 8.290 nan 0.000 0.549 263 K N 0.180 120.581 120.400 0.002 0.000 2.286 263 K HA -0.123 4.186 4.320 -0.018 0.000 0.203 263 K C 1.330 177.938 176.600 0.012 0.000 1.045 263 K CA 1.566 57.858 56.287 0.007 0.000 0.935 263 K CB -0.283 32.221 32.500 0.007 0.000 0.737 263 K HN 0.292 nan 8.250 nan 0.000 0.460 264 N N 0.338 119.045 118.700 0.011 0.000 2.353 264 N HA 0.186 4.915 4.740 -0.018 0.000 0.185 264 N C -0.328 175.195 175.510 0.021 0.000 1.098 264 N CA -0.283 52.779 53.050 0.020 0.000 0.872 264 N CB 0.241 38.740 38.487 0.020 0.000 0.970 264 N HN 0.117 nan 8.380 nan 0.000 0.467 265 I N 1.903 122.477 120.570 0.006 0.000 2.533 265 I HA 0.017 4.176 4.170 -0.018 0.000 0.284 265 I C 0.175 176.297 176.117 0.009 0.000 1.109 265 I CA -0.354 60.944 61.300 -0.003 0.000 1.412 265 I CB 0.512 38.496 38.000 -0.026 0.000 1.396 265 I HN -0.104 nan 8.210 nan 0.000 0.543 266 K N 7.256 127.668 120.400 0.019 0.000 2.412 266 K HA 0.372 4.681 4.320 -0.018 0.000 0.281 266 K C -0.341 176.274 176.600 0.025 0.000 1.027 266 K CA 0.032 56.337 56.287 0.030 0.000 0.989 266 K CB 0.650 33.176 32.500 0.045 0.000 0.935 266 K HN 0.503 nan 8.250 nan 0.000 0.475 267 I N 4.859 125.444 120.570 0.024 0.000 2.330 267 I HA 0.185 4.344 4.170 -0.018 0.000 0.289 267 I C -0.137 175.998 176.117 0.030 0.000 1.001 267 I CA -0.728 60.588 61.300 0.026 0.000 1.193 267 I CB 0.948 38.955 38.000 0.011 0.000 1.345 267 I HN 0.187 nan 8.210 nan 0.000 0.461 268 I N 5.489 126.109 120.570 0.083 0.000 2.328 268 I HA 0.214 4.373 4.170 -0.018 0.000 0.287 268 I C 0.335 176.462 176.117 0.016 0.000 1.012 268 I CA -0.163 61.171 61.300 0.057 0.000 1.195 268 I CB 1.020 39.111 38.000 0.150 0.000 1.350 268 I HN 0.438 nan 8.210 nan 0.000 0.464 269 S N 6.862 122.538 115.700 -0.039 0.000 2.523 269 S HA 0.310 4.769 4.470 -0.018 0.000 0.275 269 S C 0.240 174.798 174.600 -0.069 0.000 1.281 269 S CA -0.668 57.501 58.200 -0.051 0.000 1.050 269 S CB 0.828 63.982 63.200 -0.077 0.000 0.937 269 S HN 0.362 nan 8.310 nan 0.000 0.492 270 K N 2.687 123.038 120.400 -0.081 0.000 2.201 270 K HA 0.368 4.677 4.320 -0.018 0.000 0.278 270 K C -0.675 175.866 176.600 -0.099 0.000 1.027 270 K CA -0.566 55.646 56.287 -0.126 0.000 0.909 270 K CB 0.791 33.179 32.500 -0.186 0.000 1.062 270 K HN 0.421 nan 8.250 nan 0.000 0.465 271 I N 3.501 124.029 120.570 -0.070 0.000 2.306 271 I HA 0.112 4.271 4.170 -0.018 0.000 0.288 271 I C 0.474 176.542 176.117 -0.081 0.000 1.036 271 I CA 0.180 61.465 61.300 -0.026 0.000 1.221 271 I CB 0.609 38.639 38.000 0.050 0.000 1.385 271 I HN 0.740 nan 8.210 nan 0.000 0.472 272 E N 5.325 125.475 120.200 -0.084 0.000 2.660 272 E HA 0.169 4.508 4.350 -0.018 0.000 0.216 272 E C -0.277 176.343 176.600 0.034 0.000 0.986 272 E CA -0.133 56.210 56.400 -0.094 0.000 1.037 272 E CB 0.659 30.167 29.700 -0.321 0.000 1.041 272 E HN 0.730 nan 8.360 nan 0.000 0.480 273 N N -1.107 117.628 118.700 0.058 0.000 2.927 273 N HA 0.067 4.797 4.740 -0.018 0.000 0.248 273 N C 0.340 175.901 175.510 0.085 0.000 1.443 273 N CA -0.687 52.419 53.050 0.093 0.000 0.870 273 N CB 1.029 39.605 38.487 0.149 0.000 1.444 273 N HN -0.169 nan 8.380 nan 0.000 0.519 274 H N 0.519 119.597 119.070 0.013 0.000 2.321 274 H HA -0.171 4.375 4.556 -0.018 0.000 0.295 274 H C 1.431 176.766 175.328 0.012 0.000 1.102 274 H CA 2.504 58.553 56.048 0.002 0.000 1.266 274 H CB 0.225 29.986 29.762 -0.001 0.000 1.363 274 H HN 0.805 nan 8.280 nan 0.000 0.492 275 E N -0.626 119.709 120.200 0.224 0.000 2.031 275 E HA -0.122 4.217 4.350 -0.018 0.000 0.193 275 E C 2.481 179.146 176.600 0.108 0.000 0.994 275 E CA 0.944 57.437 56.400 0.155 0.000 0.800 275 E CB -0.375 29.379 29.700 0.090 0.000 0.752 275 E HN 0.573 nan 8.360 nan 0.000 0.447 276 G N 0.625 109.479 108.800 0.090 0.000 2.469 276 G HA2 -0.280 3.669 3.960 -0.018 0.000 0.219 276 G HA3 -0.280 3.669 3.960 -0.018 0.000 0.219 276 G C 1.663 176.632 174.900 0.115 0.000 1.150 276 G CA 1.159 46.308 45.100 0.083 0.000 0.763 276 G HN 0.248 nan 8.290 nan 0.000 0.561 277 V N 0.642 120.590 119.914 0.056 0.000 2.287 277 V HA -0.226 3.884 4.120 -0.018 0.000 0.248 277 V C 2.952 179.069 176.094 0.039 0.000 1.053 277 V CA 2.280 64.577 62.300 -0.006 0.000 1.027 277 V CB -0.509 31.212 31.823 -0.170 0.000 0.646 277 V HN 0.342 nan 8.190 nan 0.000 0.447 278 R N -0.137 120.389 120.500 0.043 0.000 2.081 278 R HA -0.048 4.282 4.340 -0.018 0.000 0.235 278 R C 2.110 178.463 176.300 0.089 0.000 1.131 278 R CA 1.180 57.325 56.100 0.074 0.000 0.960 278 R CB -0.256 30.125 30.300 0.135 0.000 0.856 278 R HN 0.435 nan 8.270 nan 0.000 0.436 279 R N 0.051 120.603 120.500 0.086 0.000 2.363 279 R HA 0.028 4.357 4.340 -0.018 0.000 0.236 279 R C 1.138 177.463 176.300 0.041 0.000 0.966 279 R CA -0.203 55.928 56.100 0.051 0.000 1.100 279 R CB -0.082 30.232 30.300 0.023 0.000 1.125 279 R HN 0.151 nan 8.270 nan 0.000 0.514 280 F N 2.377 122.305 119.950 -0.037 0.000 2.063 280 F HA -0.325 4.193 4.527 -0.016 0.000 0.298 280 F C 1.657 177.432 175.800 -0.043 0.000 1.109 280 F CA 1.937 59.908 58.000 -0.048 0.000 1.212 280 F CB 0.066 39.030 39.000 -0.059 0.000 0.973 280 F HN 0.049 nan 8.300 nan 0.000 0.480 281 D N 0.034 120.427 120.400 -0.013 0.000 2.104 281 D HA -0.244 4.385 4.640 -0.018 0.000 0.194 281 D C 2.214 178.417 176.300 -0.163 0.000 0.994 281 D CA 1.638 55.586 54.000 -0.086 0.000 0.830 281 D CB -0.636 40.175 40.800 0.018 0.000 0.959 281 D HN 0.547 nan 8.370 nan 0.000 0.452 282 E N 0.424 120.558 120.200 -0.111 0.000 2.085 282 E HA -0.174 4.166 4.350 -0.018 0.000 0.194 282 E C 2.292 178.789 176.600 -0.172 0.000 0.994 282 E CA 0.869 57.206 56.400 -0.104 0.000 0.801 282 E CB -0.071 29.591 29.700 -0.064 0.000 0.743 282 E HN 0.278 nan 8.360 nan 0.000 0.453 283 I N 0.545 120.970 120.570 -0.243 0.000 2.353 283 I HA -0.206 3.953 4.170 -0.018 0.000 0.248 283 I C 2.564 178.466 176.117 -0.358 0.000 1.119 283 I CA 0.275 61.402 61.300 -0.289 0.000 1.417 283 I CB -0.275 37.556 38.000 -0.282 0.000 1.078 283 I HN 0.223 nan 8.210 nan 0.000 0.421 284 L N 1.227 122.125 121.223 -0.542 0.000 2.017 284 L HA -0.213 4.117 4.340 -0.018 0.000 0.208 284 L C 2.503 179.230 176.870 -0.238 0.000 1.073 284 L CA 1.903 56.457 54.840 -0.478 0.000 0.745 284 L CB -0.810 40.887 42.059 -0.603 0.000 0.894 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 E N -0.597 119.492 120.200 -0.185 0.000 2.118 285 E HA -0.252 4.087 4.350 -0.018 0.000 0.195 285 E C 1.919 178.481 176.600 -0.063 0.000 0.992 285 E CA 1.331 57.675 56.400 -0.094 0.000 0.804 285 E CB -0.061 29.600 29.700 -0.064 0.000 0.741 285 E HN 0.623 nan 8.360 nan 0.000 0.458 286 A N 0.395 123.162 122.820 -0.088 0.000 2.016 286 A HA 0.048 4.358 4.320 -0.018 0.000 0.217 286 A C 1.458 179.009 177.584 -0.055 0.000 1.162 286 A CA 0.367 52.375 52.037 -0.049 0.000 0.662 286 A CB 0.127 19.024 19.000 -0.171 0.000 0.812 286 A HN 0.147 nan 8.150 nan 0.000 0.450 287 S N -0.171 115.470 115.700 -0.098 0.000 2.686 287 S HA 0.275 4.734 4.470 -0.018 0.000 0.270 287 S C 0.176 174.746 174.600 -0.050 0.000 1.194 287 S CA -0.423 57.731 58.200 -0.078 0.000 0.990 287 S CB 0.725 63.858 63.200 -0.113 0.000 1.029 287 S HN 0.395 nan 8.310 nan 0.000 0.560 288 D N -0.006 120.372 120.400 -0.036 0.000 2.355 288 D HA 0.284 4.914 4.640 -0.018 0.000 0.206 288 D C 0.702 176.966 176.300 -0.060 0.000 1.010 288 D CA 0.513 54.500 54.000 -0.022 0.000 0.875 288 D CB 0.603 41.404 40.800 0.001 0.000 0.966 288 D HN 0.623 nan 8.370 nan 0.000 0.512 289 G N -0.012 108.744 108.800 -0.074 0.000 2.506 289 G HA2 0.449 4.399 3.960 -0.018 0.000 0.292 289 G HA3 0.449 4.399 3.960 -0.018 0.000 0.292 289 G C -1.756 173.091 174.900 -0.089 0.000 1.425 289 G CA -0.555 44.484 45.100 -0.101 0.000 0.788 289 G HN -0.107 nan 8.290 nan 0.000 0.490 290 I N 0.493 121.014 120.570 -0.082 0.000 2.689 290 I HA 0.587 4.747 4.170 -0.018 0.000 0.299 290 I C -0.313 175.741 176.117 -0.105 0.000 1.059 290 I CA -0.896 60.374 61.300 -0.050 0.000 1.055 290 I CB 1.996 40.046 38.000 0.083 0.000 1.243 290 I HN 0.580 nan 8.210 nan 0.000 0.425 291 M N 5.283 124.805 119.600 -0.130 0.000 2.134 291 M HA 0.397 4.866 4.480 -0.018 0.000 0.310 291 M C -1.413 174.800 176.300 -0.145 0.000 0.966 291 M CA -0.718 54.457 55.300 -0.209 0.000 0.922 291 M CB 1.578 33.965 32.600 -0.355 0.000 1.537 291 M HN 0.244 nan 8.290 nan 0.000 0.424 292 V N 5.113 124.949 119.914 -0.131 0.000 2.341 292 V HA 0.183 4.292 4.120 -0.018 0.000 0.248 292 V C 0.729 176.746 176.094 -0.128 0.000 1.107 292 V CA -0.164 62.067 62.300 -0.116 0.000 1.069 292 V CB 0.052 31.808 31.823 -0.111 0.000 1.177 292 V HN 0.864 nan 8.190 nan 0.000 0.492 293 A N 5.665 128.402 122.820 -0.139 0.000 3.056 293 A HA 0.298 4.607 4.320 -0.018 0.000 0.274 293 A C 1.557 179.070 177.584 -0.118 0.000 1.661 293 A CA -0.404 51.544 52.037 -0.148 0.000 1.363 293 A CB -0.426 18.454 19.000 -0.199 0.000 1.139 293 A HN 0.874 nan 8.150 nan 0.000 0.598 294 R N 1.047 121.491 120.500 -0.093 0.000 2.139 294 R HA -0.186 4.143 4.340 -0.018 0.000 0.243 294 R C 2.248 178.513 176.300 -0.059 0.000 1.145 294 R CA 1.631 57.689 56.100 -0.070 0.000 0.976 294 R CB -0.365 29.904 30.300 -0.053 0.000 0.866 294 R HN 0.655 nan 8.270 nan 0.000 0.449 295 G N 1.419 110.186 108.800 -0.055 0.000 2.587 295 G HA2 -0.316 3.634 3.960 -0.018 0.000 0.217 295 G HA3 -0.316 3.634 3.960 -0.018 0.000 0.217 295 G C 1.006 175.885 174.900 -0.034 0.000 1.240 295 G CA 1.324 46.402 45.100 -0.036 0.000 0.794 295 G HN 0.235 nan 8.290 nan 0.000 0.580 296 D N 0.032 120.407 120.400 -0.041 0.000 2.117 296 D HA -0.077 4.552 4.640 -0.018 0.000 0.198 296 D C 2.493 178.783 176.300 -0.016 0.000 0.982 296 D CA 0.703 54.701 54.000 -0.004 0.000 0.828 296 D CB -0.217 40.586 40.800 0.005 0.000 0.967 296 D HN 0.152 nan 8.370 nan 0.000 0.464 297 L N 1.118 122.312 121.223 -0.048 0.000 2.129 297 L HA -0.077 4.252 4.340 -0.018 0.000 0.212 297 L C 2.156 178.991 176.870 -0.059 0.000 1.087 297 L CA 1.691 56.500 54.840 -0.051 0.000 0.757 297 L CB -0.744 41.269 42.059 -0.076 0.000 0.896 297 L HN 0.006 nan 8.230 nan 0.000 0.434 298 G N -1.376 107.387 108.800 -0.061 0.000 2.650 298 G HA2 -0.064 3.885 3.960 -0.018 0.000 0.214 298 G HA3 -0.064 3.885 3.960 -0.018 0.000 0.214 298 G C 1.455 176.291 174.900 -0.105 0.000 1.136 298 G CA 0.735 45.794 45.100 -0.068 0.000 0.789 298 G HN 0.485 nan 8.290 nan 0.000 0.536 299 I N -0.508 119.992 120.570 -0.115 0.000 3.039 299 I HA 0.093 4.252 4.170 -0.018 0.000 0.270 299 I C 2.245 178.260 176.117 -0.170 0.000 1.150 299 I CA 0.153 61.324 61.300 -0.216 0.000 1.448 299 I CB 0.022 37.918 38.000 -0.174 0.000 1.197 299 I HN -0.040 nan 8.210 nan 0.000 0.450 300 E N 1.942 122.106 120.200 -0.060 0.000 2.110 300 E HA -0.051 4.289 4.350 -0.018 0.000 0.193 300 E C 0.836 177.439 176.600 0.004 0.000 0.988 300 E CA 1.028 57.427 56.400 -0.001 0.000 0.804 300 E CB 0.011 29.739 29.700 0.047 0.000 0.745 300 E HN 0.569 nan 8.360 nan 0.000 0.458 301 I N -2.398 118.156 120.570 -0.026 0.000 2.957 301 I HA 0.437 4.596 4.170 -0.018 0.000 0.310 301 I C -2.611 173.478 176.117 -0.046 0.000 1.063 301 I CA -2.982 58.307 61.300 -0.017 0.000 1.033 301 I CB 2.307 40.275 38.000 -0.053 0.000 1.230 301 I HN -0.334 nan 8.210 nan 0.000 0.447 302 P HA 0.026 nan 4.420 nan 0.000 0.266 302 P C 0.678 177.961 177.300 -0.029 0.000 1.215 302 P CA 0.156 63.239 63.100 -0.028 0.000 0.763 302 P CB 1.287 32.986 31.700 -0.003 0.000 0.806 303 A N 4.896 127.697 122.820 -0.031 0.000 1.985 303 A HA -0.273 4.037 4.320 -0.018 0.000 0.223 303 A C 1.689 179.294 177.584 0.036 0.000 1.189 303 A CA 2.186 54.217 52.037 -0.011 0.000 0.658 303 A CB -1.050 17.942 19.000 -0.013 0.000 0.820 303 A HN 0.599 nan 8.150 nan 0.000 0.464 304 E N -0.192 120.042 120.200 0.055 0.000 2.478 304 E HA -0.040 4.299 4.350 -0.018 0.000 0.198 304 E C 1.562 178.255 176.600 0.155 0.000 1.046 304 E CA 0.838 57.320 56.400 0.137 0.000 0.870 304 E CB 0.033 29.805 29.700 0.119 0.000 0.818 304 E HN 0.464 nan 8.360 nan 0.000 0.527 305 K N 0.208 120.607 120.400 -0.001 0.000 2.323 305 K HA 0.122 4.431 4.320 -0.018 0.000 0.197 305 K C 1.856 178.304 176.600 -0.254 0.000 1.043 305 K CA 0.234 56.420 56.287 -0.168 0.000 0.997 305 K CB 0.100 32.511 32.500 -0.147 0.000 0.807 305 K HN 0.079 nan 8.250 nan 0.000 0.497 306 V N 2.477 122.330 119.914 -0.103 0.000 2.231 306 V HA -0.321 3.788 4.120 -0.018 0.000 0.250 306 V C 2.290 178.311 176.094 -0.121 0.000 1.058 306 V CA 2.454 64.696 62.300 -0.096 0.000 1.022 306 V CB -1.017 30.794 31.823 -0.021 0.000 0.640 306 V HN 0.329 nan 8.190 nan 0.000 0.445 307 F N 0.577 120.487 119.950 -0.066 0.000 2.147 307 F HA -0.224 4.298 4.527 -0.009 0.000 0.301 307 F C 1.954 177.708 175.800 -0.076 0.000 1.084 307 F CA 1.846 59.808 58.000 -0.064 0.000 1.268 307 F CB -1.116 37.857 39.000 -0.046 0.000 1.009 307 F HN 0.108 nan 8.300 nan 0.000 0.486 308 L N 0.696 121.231 121.223 -1.147 0.000 2.044 308 L HA -0.051 4.279 4.340 -0.018 0.000 0.205 308 L C 3.050 179.669 176.870 -0.418 0.000 1.075 308 L CA 1.126 55.481 54.840 -0.808 0.000 0.747 308 L CB -1.251 40.302 42.059 -0.843 0.000 0.903 308 L HN 0.323 nan 8.230 nan 0.000 0.435 309 A N -0.454 122.144 122.820 -0.369 0.000 1.908 309 A HA -0.294 4.016 4.320 -0.018 0.000 0.218 309 A C 2.285 179.702 177.584 -0.278 0.000 1.181 309 A CA 1.973 53.826 52.037 -0.306 0.000 0.627 309 A CB -0.628 18.215 19.000 -0.261 0.000 0.818 309 A HN 0.506 nan 8.150 nan 0.000 0.445 310 Q N -0.194 119.482 119.800 -0.207 0.000 2.030 310 Q HA -0.235 4.095 4.340 -0.018 0.000 0.204 310 Q C 1.985 177.896 176.000 -0.147 0.000 0.986 310 Q CA 2.088 57.799 55.803 -0.153 0.000 0.843 310 Q CB -0.163 28.530 28.738 -0.074 0.000 0.904 310 Q HN 0.673 nan 8.270 nan 0.000 0.420 311 K N -0.081 120.250 120.400 -0.114 0.000 2.147 311 K HA -0.140 4.169 4.320 -0.018 0.000 0.205 311 K C 2.154 178.670 176.600 -0.140 0.000 1.049 311 K CA 1.294 57.528 56.287 -0.088 0.000 0.936 311 K CB -0.185 32.297 32.500 -0.031 0.000 0.722 311 K HN 0.322 nan 8.250 nan 0.000 0.446 312 M N 0.691 120.167 119.600 -0.207 0.000 2.086 312 M HA -0.156 4.313 4.480 -0.018 0.000 0.261 312 M C 1.933 178.034 176.300 -0.333 0.000 1.067 312 M CA 1.836 56.986 55.300 -0.250 0.000 1.116 312 M CB -0.225 32.194 32.600 -0.301 0.000 1.348 312 M HN 0.197 nan 8.290 nan 0.000 0.407 313 M N -0.406 118.924 119.600 -0.450 0.000 2.132 313 M HA -0.180 4.290 4.480 -0.018 0.000 0.263 313 M C 2.123 178.308 176.300 -0.191 0.000 1.065 313 M CA 1.416 56.384 55.300 -0.553 0.000 1.122 313 M CB -0.445 31.811 32.600 -0.573 0.000 1.365 313 M HN 0.240 nan 8.290 nan 0.000 0.411 314 I N -0.099 120.388 120.570 -0.138 0.000 2.252 314 I HA -0.171 3.988 4.170 -0.018 0.000 0.245 314 I C 2.611 178.700 176.117 -0.046 0.000 1.102 314 I CA 1.305 62.564 61.300 -0.068 0.000 1.385 314 I CB -0.913 37.051 38.000 -0.060 0.000 1.064 314 I HN 0.359 nan 8.210 nan 0.000 0.414 315 G N 0.832 109.593 108.800 -0.065 0.000 2.446 315 G HA2 -0.244 3.706 3.960 -0.018 0.000 0.217 315 G HA3 -0.244 3.706 3.960 -0.018 0.000 0.217 315 G C 1.815 176.705 174.900 -0.016 0.000 1.168 315 G CA 0.555 45.628 45.100 -0.044 0.000 0.771 315 G HN 0.292 nan 8.290 nan 0.000 0.551 316 R N -0.699 119.799 120.500 -0.002 0.000 2.092 316 R HA -0.025 4.304 4.340 -0.018 0.000 0.231 316 R C 2.714 179.074 176.300 0.098 0.000 1.119 316 R CA 1.193 57.340 56.100 0.078 0.000 0.970 316 R CB -0.610 29.806 30.300 0.194 0.000 0.864 316 R HN 0.396 nan 8.270 nan 0.000 0.440 317 C N 0.797 120.159 119.300 0.105 0.000 2.453 317 C HA -0.033 4.416 4.460 -0.018 0.000 0.277 317 C C 2.267 177.267 174.990 0.017 0.000 1.262 317 C CA 0.474 59.532 59.018 0.067 0.000 1.718 317 C CB -1.042 26.731 27.740 0.055 0.000 2.031 317 C HN 0.499 nan 8.230 nan 0.000 0.480 318 N N 0.808 119.512 118.700 0.006 0.000 2.018 318 N HA -0.166 4.563 4.740 -0.018 0.000 0.196 318 N C 1.842 177.345 175.510 -0.013 0.000 1.043 318 N CA 1.291 54.339 53.050 -0.004 0.000 0.856 318 N CB -0.576 37.910 38.487 -0.002 0.000 1.042 318 N HN 0.494 nan 8.380 nan 0.000 0.423 319 R N 0.324 120.822 120.500 -0.005 0.000 2.117 319 R HA -0.057 4.273 4.340 -0.018 0.000 0.243 319 R C 1.625 177.916 176.300 -0.015 0.000 1.143 319 R CA 1.543 57.638 56.100 -0.008 0.000 0.968 319 R CB -0.198 30.105 30.300 0.004 0.000 0.863 319 R HN 0.257 nan 8.270 nan 0.000 0.444 320 A N -0.739 122.080 122.820 -0.003 0.000 2.169 320 A HA 0.187 4.496 4.320 -0.018 0.000 0.212 320 A C 1.321 178.896 177.584 -0.016 0.000 1.153 320 A CA 0.819 52.852 52.037 -0.006 0.000 0.756 320 A CB -0.032 18.969 19.000 0.002 0.000 0.813 320 A HN 0.558 nan 8.150 nan 0.000 0.471 321 G N -0.693 108.093 108.800 -0.024 0.000 2.137 321 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.237 321 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.237 321 G C -0.018 174.905 174.900 0.038 0.000 1.002 321 G CA 0.538 45.630 45.100 -0.013 0.000 0.702 321 G HN 0.588 nan 8.290 nan 0.000 0.515 322 K N 0.187 120.587 120.400 0.000 0.000 2.259 322 K HA 0.525 4.834 4.320 -0.018 0.000 0.249 322 K C -2.705 173.813 176.600 -0.137 0.000 0.942 322 K CA -2.330 53.931 56.287 -0.043 0.000 0.816 322 K CB 2.166 34.638 32.500 -0.046 0.000 1.155 322 K HN -0.080 nan 8.250 nan 0.000 0.428 323 P HA -0.056 nan 4.420 nan 0.000 0.264 323 P C -1.143 176.037 177.300 -0.199 0.000 1.183 323 P CA -0.195 62.679 63.100 -0.377 0.000 0.763 323 P CB 0.585 31.931 31.700 -0.589 0.000 0.807 324 V N 5.345 125.165 119.914 -0.156 0.000 2.686 324 V HA 0.530 4.640 4.120 -0.018 0.000 0.306 324 V C -1.007 175.013 176.094 -0.124 0.000 1.065 324 V CA -0.765 61.471 62.300 -0.108 0.000 0.894 324 V CB 1.363 33.151 31.823 -0.057 0.000 1.004 324 V HN 0.282 nan 8.190 nan 0.000 0.424 325 I N 6.439 126.919 120.570 -0.149 0.000 2.433 325 I HA 0.486 4.645 4.170 -0.018 0.000 0.292 325 I C -0.143 175.886 176.117 -0.147 0.000 1.001 325 I CA -0.411 60.790 61.300 -0.165 0.000 1.119 325 I CB 1.675 39.517 38.000 -0.263 0.000 1.289 325 I HN 0.663 nan 8.210 nan 0.000 0.438 326 C N 6.129 125.362 119.300 -0.111 0.000 2.350 326 C HA 0.927 5.377 4.460 -0.018 0.000 0.348 326 C C 0.334 175.267 174.990 -0.096 0.000 1.260 326 C CA 0.074 59.036 59.018 -0.093 0.000 1.966 326 C CB -0.171 27.532 27.740 -0.061 0.000 2.380 326 C HN 0.940 nan 8.230 nan 0.000 0.535 327 A N 3.781 126.544 122.820 -0.095 0.000 2.588 327 A HA 0.914 5.223 4.320 -0.018 0.000 0.290 327 A C -0.174 177.374 177.584 -0.060 0.000 1.136 327 A CA 0.020 52.007 52.037 -0.083 0.000 0.681 327 A CB 0.683 19.609 19.000 -0.123 0.000 1.282 327 A HN 1.621 nan 8.150 nan 0.000 0.421 328 T N 0.534 115.064 114.554 -0.041 0.000 0.549 328 T HA -0.094 4.246 4.350 -0.018 0.000 0.773 328 T C 0.134 174.826 174.700 -0.013 0.000 0.992 328 T CA 1.061 63.147 62.100 -0.023 0.000 4.072 328 T CB -1.105 67.742 68.868 -0.034 0.000 2.300 328 T HN 1.641 nan 8.240 nan 0.000 0.397 329 Q N 0.076 119.877 119.800 0.000 0.000 2.480 329 Q HA -0.269 4.061 4.340 -0.018 0.000 0.265 329 Q C 1.476 177.477 176.000 0.003 0.000 1.072 329 Q CA 1.421 57.227 55.803 0.005 0.000 1.018 329 Q CB -0.958 27.782 28.738 0.003 0.000 1.433 329 Q HN 0.810 nan 8.270 nan 0.000 0.513 330 M N -0.801 118.799 119.600 0.001 0.000 2.319 330 M HA -0.067 4.403 4.480 -0.018 0.000 0.265 330 M C 1.003 177.305 176.300 0.005 0.000 1.068 330 M CA 1.326 56.626 55.300 -0.000 0.000 1.118 330 M CB 0.298 32.896 32.600 -0.003 0.000 1.395 330 M HN 0.279 nan 8.290 nan 0.000 0.435 331 L N -1.103 120.127 121.223 0.011 0.000 3.425 331 L HA 0.156 4.486 4.340 -0.018 0.000 0.330 331 L C 1.137 178.021 176.870 0.022 0.000 1.317 331 L CA -0.402 54.446 54.840 0.014 0.000 0.940 331 L CB 0.288 42.357 42.059 0.017 0.000 1.378 331 L HN -0.003 nan 8.230 nan 0.000 0.611 332 E N 0.822 121.034 120.200 0.020 0.000 2.170 332 E HA -0.355 3.985 4.350 -0.018 0.000 0.229 332 E C 2.051 178.671 176.600 0.033 0.000 1.074 332 E CA 2.293 58.709 56.400 0.026 0.000 0.930 332 E CB -0.165 29.547 29.700 0.020 0.000 0.806 332 E HN 0.427 nan 8.360 nan 0.000 0.478 333 S N -0.087 115.628 115.700 0.026 0.000 2.400 333 S HA -0.200 4.260 4.470 -0.018 0.000 0.234 333 S C 1.838 176.464 174.600 0.044 0.000 1.049 333 S CA 1.695 59.911 58.200 0.027 0.000 1.039 333 S CB -0.215 62.991 63.200 0.010 0.000 0.856 333 S HN 0.264 nan 8.310 nan 0.000 0.465 334 M N 0.369 119.997 119.600 0.047 0.000 2.686 334 M HA 0.080 4.549 4.480 -0.018 0.000 0.246 334 M C 1.394 177.785 176.300 0.151 0.000 1.096 334 M CA 0.492 55.839 55.300 0.080 0.000 1.076 334 M CB -0.374 32.261 32.600 0.057 0.000 1.504 334 M HN 0.394 nan 8.290 nan 0.000 0.524 335 I N -0.172 120.464 120.570 0.111 0.000 2.353 335 I HA -0.226 3.934 4.170 -0.018 0.000 0.248 335 I C 2.386 178.582 176.117 0.131 0.000 1.119 335 I CA 1.050 62.411 61.300 0.101 0.000 1.417 335 I CB -0.124 37.912 38.000 0.060 0.000 1.078 335 I HN 0.216 nan 8.210 nan 0.000 0.421 336 K N 0.370 120.860 120.400 0.149 0.000 2.350 336 K HA 0.228 4.537 4.320 -0.018 0.000 0.196 336 K C 0.408 177.195 176.600 0.312 0.000 1.084 336 K CA 0.392 56.783 56.287 0.175 0.000 0.967 336 K CB 0.590 33.149 32.500 0.098 0.000 0.950 336 K HN 0.199 nan 8.250 nan 0.000 0.512 337 K N 0.918 121.434 120.400 0.194 0.000 2.221 337 K HA 0.215 4.524 4.320 -0.018 0.000 0.243 337 K C -2.058 174.289 176.600 -0.423 0.000 0.968 337 K CA -1.926 54.357 56.287 -0.006 0.000 0.846 337 K CB 1.814 34.292 32.500 -0.038 0.000 1.141 337 K HN -0.240 nan 8.250 nan 0.000 0.434 338 P HA -0.035 nan 4.420 nan 0.000 0.236 338 P C -0.282 176.795 177.300 -0.373 0.000 1.177 338 P CA 0.768 63.303 63.100 -0.941 0.000 0.773 338 P CB 0.643 31.840 31.700 -0.838 0.000 0.878 339 R N 0.244 120.605 120.500 -0.231 0.000 2.795 339 R HA 0.482 4.811 4.340 -0.018 0.000 0.275 339 R C -2.666 173.588 176.300 -0.077 0.000 0.981 339 R CA -2.084 53.942 56.100 -0.123 0.000 0.917 339 R CB 2.314 32.554 30.300 -0.100 0.000 1.202 339 R HN 0.001 nan 8.270 nan 0.000 0.469 340 P HA 0.153 nan 4.420 nan 0.000 0.281 340 P C -0.212 177.074 177.300 -0.024 0.000 1.264 340 P CA -0.279 62.804 63.100 -0.027 0.000 0.824 340 P CB 0.820 32.510 31.700 -0.018 0.000 1.092 341 T N -0.815 113.729 114.554 -0.016 0.000 2.754 341 T HA 0.209 4.548 4.350 -0.018 0.000 0.286 341 T C 1.448 176.138 174.700 -0.016 0.000 0.997 341 T CA -0.601 61.489 62.100 -0.016 0.000 0.982 341 T CB 0.408 69.269 68.868 -0.011 0.000 1.027 341 T HN 0.208 nan 8.240 nan 0.000 0.529 342 R N 0.371 120.861 120.500 -0.016 0.000 2.148 342 R HA 0.129 4.458 4.340 -0.018 0.000 0.223 342 R C 2.551 178.841 176.300 -0.016 0.000 1.088 342 R CA 1.178 57.268 56.100 -0.017 0.000 0.985 342 R CB -1.721 28.567 30.300 -0.019 0.000 0.880 342 R HN 0.820 nan 8.270 nan 0.000 0.451 343 A N 1.528 124.339 122.820 -0.015 0.000 1.898 343 A HA -0.145 4.164 4.320 -0.018 0.000 0.216 343 A C 1.977 179.554 177.584 -0.012 0.000 1.181 343 A CA 1.206 53.233 52.037 -0.016 0.000 0.620 343 A CB -0.256 18.735 19.000 -0.015 0.000 0.819 343 A HN 0.328 nan 8.150 nan 0.000 0.442 344 E N -0.476 119.719 120.200 -0.009 0.000 2.106 344 E HA -0.073 4.266 4.350 -0.018 0.000 0.192 344 E C 2.084 178.681 176.600 -0.006 0.000 0.984 344 E CA 0.698 57.094 56.400 -0.006 0.000 0.806 344 E CB -0.346 29.352 29.700 -0.003 0.000 0.750 344 E HN 0.599 nan 8.360 nan 0.000 0.458 345 G N 0.967 109.762 108.800 -0.008 0.000 2.421 345 G HA2 -0.331 3.618 3.960 -0.018 0.000 0.216 345 G HA3 -0.331 3.618 3.960 -0.018 0.000 0.216 345 G C 1.659 176.556 174.900 -0.005 0.000 1.171 345 G CA 1.065 46.161 45.100 -0.007 0.000 0.775 345 G HN 0.355 nan 8.290 nan 0.000 0.543 346 S N 0.408 116.103 115.700 -0.008 0.000 2.402 346 S HA -0.129 4.331 4.470 -0.018 0.000 0.229 346 S C 1.968 176.566 174.600 -0.003 0.000 1.021 346 S CA 1.818 60.014 58.200 -0.007 0.000 0.974 346 S CB -0.371 62.820 63.200 -0.014 0.000 0.800 346 S HN 0.380 nan 8.310 nan 0.000 0.484 347 D N 0.770 121.167 120.400 -0.004 0.000 2.092 347 D HA -0.113 4.517 4.640 -0.018 0.000 0.193 347 D C 1.901 178.202 176.300 0.002 0.000 0.994 347 D CA 1.801 55.800 54.000 -0.002 0.000 0.828 347 D CB -0.422 40.376 40.800 -0.003 0.000 0.963 347 D HN 0.291 nan 8.370 nan 0.000 0.450 348 V N 0.762 120.677 119.914 0.002 0.000 2.287 348 V HA -0.243 3.866 4.120 -0.018 0.000 0.248 348 V C 2.579 178.680 176.094 0.011 0.000 1.053 348 V CA 1.927 64.230 62.300 0.005 0.000 1.027 348 V CB -1.060 30.766 31.823 0.005 0.000 0.646 348 V HN 0.380 nan 8.190 nan 0.000 0.447 349 A N 0.250 123.079 122.820 0.014 0.000 1.883 349 A HA -0.252 4.058 4.320 -0.018 0.000 0.217 349 A C 2.103 179.705 177.584 0.030 0.000 1.186 349 A CA 2.101 54.152 52.037 0.024 0.000 0.624 349 A CB -0.724 18.289 19.000 0.022 0.000 0.822 349 A HN 0.597 nan 8.150 nan 0.000 0.444 350 N N 0.203 118.918 118.700 0.024 0.000 2.223 350 N HA -0.109 4.620 4.740 -0.018 0.000 0.185 350 N C 1.925 177.450 175.510 0.024 0.000 1.016 350 N CA 1.339 54.407 53.050 0.029 0.000 0.863 350 N CB -0.405 38.094 38.487 0.021 0.000 0.983 350 N HN 0.495 nan 8.380 nan 0.000 0.429 351 A N 0.998 123.826 122.820 0.014 0.000 1.858 351 A HA -0.093 4.217 4.320 -0.018 0.000 0.216 351 A C 2.545 180.135 177.584 0.010 0.000 1.190 351 A CA 1.369 53.409 52.037 0.005 0.000 0.617 351 A CB -0.872 18.124 19.000 -0.006 0.000 0.827 351 A HN 0.084 nan 8.150 nan 0.000 0.443 352 V N 0.308 120.233 119.914 0.019 0.000 2.287 352 V HA -0.299 3.811 4.120 -0.018 0.000 0.248 352 V C 2.567 178.682 176.094 0.037 0.000 1.053 352 V CA 2.140 64.458 62.300 0.030 0.000 1.027 352 V CB -0.926 30.922 31.823 0.042 0.000 0.646 352 V HN 0.569 nan 8.190 nan 0.000 0.447 353 L N -0.318 120.931 121.223 0.044 0.000 2.191 353 L HA -0.169 4.160 4.340 -0.018 0.000 0.212 353 L C 2.332 179.220 176.870 0.030 0.000 1.103 353 L CA 1.314 56.185 54.840 0.053 0.000 0.769 353 L CB -0.726 41.382 42.059 0.081 0.000 0.908 353 L HN 0.356 nan 8.230 nan 0.000 0.438 354 D N 0.128 120.540 120.400 0.020 0.000 2.117 354 D HA -0.087 4.542 4.640 -0.018 0.000 0.198 354 D C 1.656 177.953 176.300 -0.006 0.000 0.982 354 D CA 1.728 55.730 54.000 0.003 0.000 0.828 354 D CB 0.204 41.003 40.800 -0.001 0.000 0.967 354 D HN 0.431 nan 8.370 nan 0.000 0.464 355 G N -0.495 108.306 108.800 0.002 0.000 2.174 355 G HA2 0.008 3.957 3.960 -0.018 0.000 0.140 355 G HA3 0.008 3.957 3.960 -0.018 0.000 0.140 355 G C 0.210 175.107 174.900 -0.004 0.000 1.031 355 G CA 0.104 45.207 45.100 0.005 0.000 0.728 355 G HN 0.501 nan 8.290 nan 0.000 0.496 356 A N 0.204 123.017 122.820 -0.012 0.000 2.488 356 A HA 0.559 4.868 4.320 -0.018 0.000 0.249 356 A C 1.007 178.576 177.584 -0.026 0.000 1.083 356 A CA 1.036 53.055 52.037 -0.030 0.000 0.768 356 A CB 0.235 19.214 19.000 -0.034 0.000 1.017 356 A HN 0.257 nan 8.150 nan 0.000 0.496 357 D N 0.347 120.717 120.400 -0.050 0.000 2.149 357 D HA 0.042 4.671 4.640 -0.018 0.000 0.201 357 D C -0.007 176.267 176.300 -0.043 0.000 0.972 357 D CA 1.398 55.367 54.000 -0.051 0.000 0.835 357 D CB 0.073 40.803 40.800 -0.118 0.000 0.966 357 D HN 0.532 nan 8.370 nan 0.000 0.476 358 C N 0.407 119.672 119.300 -0.059 0.000 2.797 358 C HA 0.615 5.064 4.460 -0.018 0.000 0.306 358 C C -0.372 174.586 174.990 -0.052 0.000 1.207 358 C CA -1.333 57.657 59.018 -0.048 0.000 1.507 358 C CB 1.093 28.803 27.740 -0.050 0.000 2.028 358 C HN 0.217 nan 8.230 nan 0.000 0.475 359 I N 0.412 120.961 120.570 -0.035 0.000 2.648 359 I HA 0.811 4.970 4.170 -0.018 0.000 0.304 359 I C -0.659 175.442 176.117 -0.027 0.000 1.009 359 I CA -0.720 60.560 61.300 -0.033 0.000 1.114 359 I CB 1.620 39.610 38.000 -0.017 0.000 1.293 359 I HN 0.713 nan 8.210 nan 0.000 0.449 360 M N 4.844 124.426 119.600 -0.029 0.000 2.690 360 M HA 0.662 5.131 4.480 -0.018 0.000 0.302 360 M C -1.951 174.352 176.300 0.006 0.000 1.234 360 M CA -0.847 54.447 55.300 -0.010 0.000 0.853 360 M CB 2.728 35.308 32.600 -0.032 0.000 1.748 360 M HN 0.626 nan 8.290 nan 0.000 0.469 361 L N 1.033 122.273 121.223 0.027 0.000 2.438 361 L HA 0.466 4.796 4.340 -0.018 0.000 0.270 361 L C -0.405 176.496 176.870 0.050 0.000 0.972 361 L CA -0.370 54.490 54.840 0.034 0.000 0.831 361 L CB 2.244 44.325 42.059 0.036 0.000 1.273 361 L HN 0.772 nan 8.230 nan 0.000 0.405 362 S N 1.205 116.934 115.700 0.048 0.000 2.836 362 S HA 0.145 4.604 4.470 -0.018 0.000 0.164 362 S C 1.622 176.259 174.600 0.062 0.000 0.714 362 S CA 0.490 58.727 58.200 0.062 0.000 0.906 362 S CB -0.190 63.043 63.200 0.055 0.000 0.702 362 S HN 0.880 nan 8.310 nan 0.000 0.571 363 G N 1.323 110.156 108.800 0.055 0.000 2.450 363 G HA2 -0.206 3.743 3.960 -0.018 0.000 0.220 363 G HA3 -0.206 3.743 3.960 -0.018 0.000 0.220 363 G C 1.029 175.958 174.900 0.048 0.000 1.130 363 G CA 1.158 46.288 45.100 0.049 0.000 0.760 363 G HN 0.519 nan 8.290 nan 0.000 0.557 364 E N 0.049 120.279 120.200 0.050 0.000 2.171 364 E HA -0.113 4.226 4.350 -0.018 0.000 0.197 364 E C 2.646 179.281 176.600 0.058 0.000 0.997 364 E CA 1.855 58.290 56.400 0.058 0.000 0.810 364 E CB -0.219 29.513 29.700 0.053 0.000 0.738 364 E HN 0.644 nan 8.360 nan 0.000 0.467 365 T N -3.823 110.763 114.554 0.054 0.000 2.955 365 T HA 0.436 4.775 4.350 -0.018 0.000 0.251 365 T C 1.891 176.623 174.700 0.054 0.000 1.002 365 T CA 0.155 62.287 62.100 0.053 0.000 0.970 365 T CB 0.145 69.045 68.868 0.053 0.000 1.091 365 T HN 0.127 nan 8.240 nan 0.000 0.495 366 A N 3.310 126.166 122.820 0.060 0.000 1.872 366 A HA 0.098 4.407 4.320 -0.018 0.000 0.214 366 A C 2.151 179.765 177.584 0.050 0.000 1.187 366 A CA 1.554 53.632 52.037 0.069 0.000 0.614 366 A CB -0.316 18.733 19.000 0.082 0.000 0.826 366 A HN 0.703 nan 8.150 nan 0.000 0.442 367 K N -1.699 118.721 120.400 0.033 0.000 2.554 367 K HA 0.294 4.603 4.320 -0.018 0.000 0.211 367 K C 0.738 177.338 176.600 -0.001 0.000 1.226 367 K CA 0.280 56.574 56.287 0.013 0.000 1.025 367 K CB 0.044 32.545 32.500 0.002 0.000 1.021 367 K HN 0.253 nan 8.250 nan 0.000 0.600 368 G N 0.964 109.769 108.800 0.009 0.000 2.634 368 G HA2 0.046 3.995 3.960 -0.018 0.000 0.255 368 G HA3 0.046 3.995 3.960 -0.018 0.000 0.255 368 G C -0.176 174.684 174.900 -0.067 0.000 1.205 368 G CA -0.336 44.763 45.100 -0.001 0.000 0.884 368 G HN 0.092 nan 8.290 nan 0.000 0.549 369 D N -1.028 119.282 120.400 -0.149 0.000 2.347 369 D HA 0.014 4.644 4.640 -0.018 0.000 0.213 369 D C -0.141 175.740 176.300 -0.698 0.000 0.985 369 D CA 1.102 54.834 54.000 -0.447 0.000 0.879 369 D CB 0.228 40.636 40.800 -0.652 0.000 0.919 369 D HN 0.410 nan 8.370 nan 0.000 0.526 370 Y N -0.426 119.882 120.300 0.014 0.000 2.501 370 Y HA 0.213 4.753 4.550 -0.016 0.000 0.331 370 Y C -1.719 174.190 175.900 0.015 0.000 0.950 370 Y CA -1.641 56.467 58.100 0.013 0.000 1.120 370 Y CB 1.180 39.647 38.460 0.010 0.000 1.154 370 Y HN -0.113 nan 8.280 nan 0.000 0.630 371 P HA -0.164 nan 4.420 nan 0.000 0.217 371 P C 1.314 178.659 177.300 0.074 0.000 1.150 371 P CA 1.411 64.556 63.100 0.075 0.000 0.832 371 P CB 0.691 32.418 31.700 0.046 0.000 0.787 372 L N -0.602 120.668 121.223 0.079 0.000 2.109 372 L HA -0.111 4.218 4.340 -0.018 0.000 0.207 372 L C 2.518 179.428 176.870 0.067 0.000 1.086 372 L CA 1.485 56.365 54.840 0.066 0.000 0.760 372 L CB -0.912 41.185 42.059 0.063 0.000 0.910 372 L HN -0.068 nan 8.230 nan 0.000 0.437 373 E N 0.394 120.652 120.200 0.097 0.000 2.152 373 E HA -0.115 4.224 4.350 -0.018 0.000 0.192 373 E C 2.242 178.868 176.600 0.044 0.000 0.983 373 E CA 1.134 57.572 56.400 0.062 0.000 0.818 373 E CB -0.218 29.514 29.700 0.054 0.000 0.758 373 E HN 0.415 nan 8.360 nan 0.000 0.467 374 A N 0.417 123.276 122.820 0.065 0.000 1.929 374 A HA -0.095 4.214 4.320 -0.018 0.000 0.216 374 A C 2.369 179.972 177.584 0.032 0.000 1.176 374 A CA 1.033 53.098 52.037 0.047 0.000 0.628 374 A CB -0.453 18.584 19.000 0.062 0.000 0.816 374 A HN 0.151 nan 8.150 nan 0.000 0.444 375 V N -0.115 119.819 119.914 0.033 0.000 2.453 375 V HA -0.202 3.907 4.120 -0.018 0.000 0.247 375 V C 2.563 178.664 176.094 0.012 0.000 1.048 375 V CA 2.017 64.328 62.300 0.019 0.000 1.049 375 V CB -0.785 31.048 31.823 0.017 0.000 0.672 375 V HN 0.501 nan 8.190 nan 0.000 0.457 376 R N -0.857 119.653 120.500 0.015 0.000 2.115 376 R HA -0.132 4.198 4.340 -0.018 0.000 0.230 376 R C 2.235 178.539 176.300 0.006 0.000 1.111 376 R CA 1.579 57.684 56.100 0.009 0.000 0.976 376 R CB -0.380 29.927 30.300 0.011 0.000 0.870 376 R HN 0.368 nan 8.270 nan 0.000 0.445 377 M N 1.089 120.693 119.600 0.007 0.000 2.086 377 M HA -0.165 4.305 4.480 -0.018 0.000 0.261 377 M C 1.865 178.168 176.300 0.005 0.000 1.067 377 M CA 1.788 57.089 55.300 0.002 0.000 1.116 377 M CB -0.158 32.442 32.600 -0.001 0.000 1.348 377 M HN 0.025 nan 8.290 nan 0.000 0.407 378 Q N -0.705 119.100 119.800 0.007 0.000 2.170 378 Q HA -0.206 4.123 4.340 -0.018 0.000 0.203 378 Q C 1.869 177.875 176.000 0.009 0.000 0.976 378 Q CA 1.701 57.508 55.803 0.007 0.000 0.858 378 Q CB -0.447 28.294 28.738 0.006 0.000 0.907 378 Q HN 0.722 nan 8.270 nan 0.000 0.433 379 N N 0.720 119.425 118.700 0.008 0.000 2.084 379 N HA -0.159 4.570 4.740 -0.018 0.000 0.190 379 N C 1.676 177.196 175.510 0.018 0.000 1.030 379 N CA 1.052 54.109 53.050 0.012 0.000 0.849 379 N CB -0.161 38.329 38.487 0.005 0.000 1.012 379 N HN 0.123 nan 8.380 nan 0.000 0.423 380 L N 0.219 121.449 121.223 0.012 0.000 1.970 380 L HA -0.175 4.155 4.340 -0.018 0.000 0.212 380 L C 2.339 179.219 176.870 0.018 0.000 1.071 380 L CA 1.289 56.136 54.840 0.012 0.000 0.751 380 L CB -0.612 41.450 42.059 0.005 0.000 0.889 380 L HN 0.277 nan 8.230 nan 0.000 0.432 381 I N -0.106 120.473 120.570 0.015 0.000 2.163 381 I HA -0.308 3.852 4.170 -0.018 0.000 0.243 381 I C 2.857 178.991 176.117 0.029 0.000 1.085 381 I CA 1.271 62.582 61.300 0.018 0.000 1.347 381 I CB -0.597 37.411 38.000 0.012 0.000 1.044 381 I HN 0.231 nan 8.210 nan 0.000 0.408 382 A N 0.672 123.511 122.820 0.031 0.000 1.908 382 A HA -0.262 4.047 4.320 -0.018 0.000 0.218 382 A C 2.448 180.068 177.584 0.061 0.000 1.181 382 A CA 1.887 53.949 52.037 0.043 0.000 0.627 382 A CB -0.696 18.326 19.000 0.037 0.000 0.818 382 A HN 0.323 nan 8.150 nan 0.000 0.445 383 R N -0.645 119.890 120.500 0.059 0.000 2.073 383 R HA -0.139 4.191 4.340 -0.018 0.000 0.234 383 R C 2.170 178.513 176.300 0.071 0.000 1.134 383 R CA 1.584 57.727 56.100 0.072 0.000 0.952 383 R CB -0.178 30.155 30.300 0.056 0.000 0.850 383 R HN 0.544 nan 8.270 nan 0.000 0.433 384 E N 0.125 120.357 120.200 0.054 0.000 2.051 384 E HA -0.181 4.159 4.350 -0.018 0.000 0.192 384 E C 1.929 178.568 176.600 0.065 0.000 0.991 384 E CA 1.343 57.773 56.400 0.051 0.000 0.799 384 E CB -0.333 29.386 29.700 0.032 0.000 0.748 384 E HN 0.411 nan 8.360 nan 0.000 0.449 385 A N 1.321 124.179 122.820 0.063 0.000 1.978 385 A HA -0.239 4.070 4.320 -0.018 0.000 0.220 385 A C 2.020 179.663 177.584 0.099 0.000 1.170 385 A CA 1.809 53.889 52.037 0.072 0.000 0.636 385 A CB -0.469 18.567 19.000 0.059 0.000 0.810 385 A HN 0.217 nan 8.150 nan 0.000 0.448 386 E N -0.413 119.854 120.200 0.112 0.000 2.107 386 E HA 0.024 4.363 4.350 -0.018 0.000 0.191 386 E C 2.268 178.983 176.600 0.192 0.000 0.982 386 E CA 0.868 57.358 56.400 0.150 0.000 0.809 386 E CB -0.263 29.534 29.700 0.162 0.000 0.756 386 E HN 0.614 nan 8.360 nan 0.000 0.459 387 A N 1.213 124.132 122.820 0.165 0.000 1.933 387 A HA -0.049 4.260 4.320 -0.018 0.000 0.218 387 A C 2.238 179.944 177.584 0.203 0.000 1.175 387 A CA 1.456 53.603 52.037 0.183 0.000 0.628 387 A CB -0.468 18.610 19.000 0.130 0.000 0.814 387 A HN 0.263 nan 8.150 nan 0.000 0.444 388 A N -0.769 122.150 122.820 0.164 0.000 2.252 388 A HA 0.361 4.670 4.320 -0.018 0.000 0.207 388 A C 0.736 178.503 177.584 0.304 0.000 1.194 388 A CA -0.141 52.004 52.037 0.180 0.000 0.809 388 A CB -0.524 18.538 19.000 0.103 0.000 0.814 388 A HN 0.465 nan 8.150 nan 0.000 0.482 389 I N -0.102 120.598 120.570 0.217 0.000 2.529 389 I HA 0.025 4.184 4.170 -0.018 0.000 0.284 389 I C 0.022 176.161 176.117 0.037 0.000 1.082 389 I CA -0.379 60.964 61.300 0.072 0.000 1.406 389 I CB 0.682 38.570 38.000 -0.187 0.000 1.405 389 I HN 0.311 nan 8.210 nan 0.000 0.548 390 Y N 7.065 127.218 120.300 -0.245 0.000 2.636 390 Y HA 0.151 4.691 4.550 -0.016 0.000 0.341 390 Y C 1.295 177.051 175.900 -0.240 0.000 1.169 390 Y CA -0.518 57.319 58.100 -0.437 0.000 1.498 390 Y CB -0.424 37.669 38.460 -0.611 0.000 1.362 390 Y HN 0.487 nan 8.280 nan 0.000 0.494 391 H N 3.269 122.338 119.070 -0.002 0.000 2.389 391 H HA -0.147 4.399 4.556 -0.017 0.000 0.299 391 H C 1.993 177.141 175.328 -0.299 0.000 1.081 391 H CA 1.457 57.462 56.048 -0.072 0.000 1.345 391 H CB 0.120 29.914 29.762 0.053 0.000 1.393 391 H HN 0.567 nan 8.280 nan 0.000 0.520 392 L N 1.423 122.450 121.223 -0.325 0.000 2.263 392 L HA -0.204 4.125 4.340 -0.018 0.000 0.216 392 L C 2.301 178.884 176.870 -0.479 0.000 1.111 392 L CA 1.648 56.251 54.840 -0.395 0.000 0.773 392 L CB -0.378 41.494 42.059 -0.312 0.000 0.906 392 L HN 0.235 nan 8.230 nan 0.000 0.439 393 Q N -2.310 117.052 119.800 -0.730 0.000 2.394 393 Q HA -0.033 4.297 4.340 -0.018 0.000 0.218 393 Q C 1.987 177.837 176.000 -0.251 0.000 0.907 393 Q CA 0.329 55.827 55.803 -0.509 0.000 0.919 393 Q CB 0.087 28.442 28.738 -0.639 0.000 1.051 393 Q HN 0.454 nan 8.270 nan 0.000 0.538 394 L N 0.335 121.449 121.223 -0.182 0.000 2.044 394 L HA -0.009 4.321 4.340 -0.018 0.000 0.205 394 L C 1.925 178.865 176.870 0.116 0.000 1.075 394 L CA 1.694 56.521 54.840 -0.022 0.000 0.747 394 L CB -0.776 41.294 42.059 0.019 0.000 0.903 394 L HN 0.373 nan 8.230 nan 0.000 0.435 395 F N -0.076 119.878 119.950 0.008 0.000 2.075 395 F HA -0.240 4.276 4.527 -0.018 0.000 0.297 395 F C 2.548 178.362 175.800 0.025 0.000 1.113 395 F CA 1.601 59.652 58.000 0.084 0.000 1.218 395 F CB -0.023 39.016 39.000 0.065 0.000 0.984 395 F HN 0.133 nan 8.300 nan 0.000 0.472 396 E N 0.848 120.918 120.200 -0.217 0.000 2.085 396 E HA -0.243 4.097 4.350 -0.018 0.000 0.194 396 E C 2.033 178.510 176.600 -0.205 0.000 0.994 396 E CA 1.706 57.926 56.400 -0.300 0.000 0.801 396 E CB -0.270 29.309 29.700 -0.202 0.000 0.743 396 E HN 0.623 nan 8.360 nan 0.000 0.453 397 E N -0.040 120.085 120.200 -0.125 0.000 2.107 397 E HA -0.113 4.227 4.350 -0.018 0.000 0.191 397 E C 2.395 178.969 176.600 -0.043 0.000 0.982 397 E CA 0.539 56.891 56.400 -0.080 0.000 0.809 397 E CB -0.054 29.605 29.700 -0.069 0.000 0.756 397 E HN 0.246 nan 8.360 nan 0.000 0.459 398 L N 0.665 121.888 121.223 0.001 0.000 2.093 398 L HA -0.158 4.172 4.340 -0.018 0.000 0.208 398 L C 2.589 179.511 176.870 0.087 0.000 1.085 398 L CA 1.021 55.903 54.840 0.071 0.000 0.755 398 L CB -0.322 41.848 42.059 0.186 0.000 0.904 398 L HN 0.052 nan 8.230 nan 0.000 0.435 399 R N -0.082 120.400 120.500 -0.031 0.000 2.070 399 R HA -0.142 4.187 4.340 -0.018 0.000 0.232 399 R C 2.402 178.676 176.300 -0.043 0.000 1.138 399 R CA 1.300 57.355 56.100 -0.076 0.000 0.936 399 R CB -0.491 29.587 30.300 -0.369 0.000 0.839 399 R HN 0.283 nan 8.270 nan 0.000 0.429 400 R N 0.701 121.150 120.500 -0.086 0.000 2.117 400 R HA -0.117 4.212 4.340 -0.018 0.000 0.243 400 R C 2.144 178.431 176.300 -0.021 0.000 1.143 400 R CA 1.263 57.329 56.100 -0.056 0.000 0.968 400 R CB -0.272 29.988 30.300 -0.066 0.000 0.863 400 R HN 0.249 nan 8.270 nan 0.000 0.444 401 L N 0.003 121.221 121.223 -0.008 0.000 2.558 401 L HA 0.159 4.488 4.340 -0.018 0.000 0.225 401 L C 0.620 177.505 176.870 0.025 0.000 1.128 401 L CA -0.471 54.371 54.840 0.005 0.000 0.868 401 L CB 0.157 42.215 42.059 -0.000 0.000 1.006 401 L HN 0.048 nan 8.230 nan 0.000 0.454 402 A N 0.981 123.834 122.820 0.056 0.000 2.354 402 A HA 0.463 4.772 4.320 -0.018 0.000 0.281 402 A C -2.101 175.525 177.584 0.070 0.000 1.174 402 A CA -1.154 50.940 52.037 0.095 0.000 0.828 402 A CB -0.393 18.745 19.000 0.231 0.000 1.099 402 A HN -0.030 nan 8.150 nan 0.000 0.516 403 P HA 0.123 nan 4.420 nan 0.000 0.266 403 P C -0.555 176.773 177.300 0.047 0.000 1.193 403 P CA 0.011 63.135 63.100 0.040 0.000 0.770 403 P CB 0.162 31.882 31.700 0.033 0.000 0.836 404 I N 1.003 121.591 120.570 0.030 0.000 2.587 404 I HA 0.129 4.288 4.170 -0.018 0.000 0.284 404 I C 1.088 177.223 176.117 0.029 0.000 1.134 404 I CA 0.571 61.887 61.300 0.026 0.000 1.410 404 I CB -0.611 37.398 38.000 0.015 0.000 1.392 404 I HN 0.179 nan 8.210 nan 0.000 0.545 405 T N 3.211 117.786 114.554 0.036 0.000 2.929 405 T HA 0.328 4.667 4.350 -0.018 0.000 0.284 405 T C 0.928 175.642 174.700 0.024 0.000 1.014 405 T CA -0.312 61.809 62.100 0.035 0.000 1.051 405 T CB 1.399 70.299 68.868 0.052 0.000 1.028 405 T HN 0.704 nan 8.240 nan 0.000 0.485 406 S N 1.786 117.498 115.700 0.019 0.000 2.492 406 S HA 0.110 4.569 4.470 -0.018 0.000 0.218 406 S C 0.463 175.070 174.600 0.013 0.000 1.016 406 S CA -0.075 58.133 58.200 0.013 0.000 0.916 406 S CB -0.087 63.118 63.200 0.008 0.000 0.791 406 S HN 0.789 nan 8.310 nan 0.000 0.513 407 D N 2.075 122.484 120.400 0.015 0.000 2.358 407 D HA 0.230 4.860 4.640 -0.018 0.000 0.258 407 D C -1.735 174.577 176.300 0.021 0.000 1.223 407 D CA -1.994 52.012 54.000 0.010 0.000 0.886 407 D CB 1.616 42.421 40.800 0.008 0.000 1.120 407 D HN 0.096 nan 8.370 nan 0.000 0.482 408 P HA -0.143 nan 4.420 nan 0.000 0.215 408 P C 1.395 178.714 177.300 0.032 0.000 1.153 408 P CA 1.809 64.925 63.100 0.027 0.000 0.853 408 P CB -0.020 31.701 31.700 0.035 0.000 0.788 409 T N -2.077 112.493 114.554 0.027 0.000 2.833 409 T HA -0.195 4.144 4.350 -0.018 0.000 0.269 409 T C 1.879 176.609 174.700 0.049 0.000 1.054 409 T CA 1.530 63.649 62.100 0.031 0.000 1.135 409 T CB -0.749 68.125 68.868 0.010 0.000 0.869 409 T HN -0.001 nan 8.240 nan 0.000 0.466 410 E N 1.459 121.694 120.200 0.059 0.000 2.107 410 E HA 0.175 4.514 4.350 -0.018 0.000 0.191 410 E C 2.229 178.884 176.600 0.091 0.000 0.982 410 E CA 1.190 57.654 56.400 0.107 0.000 0.809 410 E CB -0.785 28.979 29.700 0.107 0.000 0.756 410 E HN 0.659 nan 8.360 nan 0.000 0.459 411 A N -0.586 122.263 122.820 0.049 0.000 2.016 411 A HA -0.057 4.252 4.320 -0.018 0.000 0.217 411 A C 2.315 179.904 177.584 0.008 0.000 1.162 411 A CA 1.587 53.635 52.037 0.019 0.000 0.662 411 A CB -0.676 18.334 19.000 0.017 0.000 0.812 411 A HN 0.313 nan 8.150 nan 0.000 0.450 412 T N 0.323 114.890 114.554 0.023 0.000 2.777 412 T HA 0.012 4.352 4.350 -0.018 0.000 0.266 412 T C 2.244 176.952 174.700 0.013 0.000 1.040 412 T CA 1.395 63.506 62.100 0.018 0.000 1.141 412 T CB -0.359 68.526 68.868 0.029 0.000 0.868 412 T HN 0.563 nan 8.240 nan 0.000 0.444 413 A N 1.196 124.040 122.820 0.039 0.000 1.858 413 A HA -0.063 4.246 4.320 -0.018 0.000 0.216 413 A C 2.583 180.155 177.584 -0.019 0.000 1.190 413 A CA 1.569 53.646 52.037 0.066 0.000 0.617 413 A CB -1.076 18.040 19.000 0.194 0.000 0.827 413 A HN 0.347 nan 8.150 nan 0.000 0.443 414 V N 0.063 119.881 119.914 -0.160 0.000 2.295 414 V HA -0.177 3.932 4.120 -0.018 0.000 0.246 414 V C 2.824 178.862 176.094 -0.093 0.000 1.049 414 V CA 1.959 64.046 62.300 -0.356 0.000 1.024 414 V CB -1.661 29.907 31.823 -0.425 0.000 0.648 414 V HN 0.609 nan 8.190 nan 0.000 0.447 415 G N -0.363 108.406 108.800 -0.051 0.000 2.422 415 G HA2 -0.189 3.761 3.960 -0.018 0.000 0.218 415 G HA3 -0.189 3.761 3.960 -0.018 0.000 0.218 415 G C 1.722 176.609 174.900 -0.021 0.000 1.146 415 G CA 1.058 46.150 45.100 -0.013 0.000 0.769 415 G HN 0.624 nan 8.290 nan 0.000 0.547 416 A N -0.066 122.732 122.820 -0.037 0.000 1.929 416 A HA 0.188 4.497 4.320 -0.018 0.000 0.216 416 A C 2.500 180.020 177.584 -0.108 0.000 1.176 416 A CA 1.541 53.544 52.037 -0.057 0.000 0.628 416 A CB -0.351 18.623 19.000 -0.043 0.000 0.816 416 A HN 0.240 nan 8.150 nan 0.000 0.444 417 V N -0.152 119.684 119.914 -0.130 0.000 2.719 417 V HA -0.140 3.970 4.120 -0.018 0.000 0.252 417 V C 2.459 178.360 176.094 -0.322 0.000 1.065 417 V CA 2.097 64.229 62.300 -0.280 0.000 1.086 417 V CB -0.293 31.363 31.823 -0.278 0.000 0.700 417 V HN 0.705 nan 8.190 nan 0.000 0.467 418 E N 1.058 121.203 120.200 -0.093 0.000 2.107 418 E HA -0.100 4.239 4.350 -0.018 0.000 0.191 418 E C 2.127 178.759 176.600 0.053 0.000 0.982 418 E CA 1.447 57.900 56.400 0.088 0.000 0.809 418 E CB -0.324 29.506 29.700 0.216 0.000 0.756 418 E HN 0.492 nan 8.360 nan 0.000 0.459 419 A N 0.296 123.109 122.820 -0.013 0.000 1.930 419 A HA -0.135 4.174 4.320 -0.018 0.000 0.217 419 A C 2.338 179.886 177.584 -0.061 0.000 1.175 419 A CA 1.803 53.828 52.037 -0.021 0.000 0.627 419 A CB -0.924 18.055 19.000 -0.035 0.000 0.815 419 A HN 0.400 nan 8.150 nan 0.000 0.443 420 S N -1.269 114.338 115.700 -0.155 0.000 2.442 420 S HA -0.095 4.365 4.470 -0.018 0.000 0.236 420 S C 1.660 176.109 174.600 -0.250 0.000 1.007 420 S CA 1.276 59.331 58.200 -0.241 0.000 0.965 420 S CB -0.719 62.258 63.200 -0.370 0.000 0.773 420 S HN 0.487 nan 8.310 nan 0.000 0.504 421 F N 1.235 121.099 119.950 -0.143 0.000 2.387 421 F HA 0.279 4.795 4.527 -0.018 0.000 0.294 421 F C 2.505 178.269 175.800 -0.059 0.000 1.093 421 F CA 0.550 58.477 58.000 -0.121 0.000 1.420 421 F CB 0.016 38.927 39.000 -0.148 0.000 1.086 421 F HN 0.172 nan 8.300 nan 0.000 0.531 422 K N 1.037 121.521 120.400 0.140 0.000 2.007 422 K HA -0.147 4.162 4.320 -0.018 0.000 0.206 422 K C 1.839 178.466 176.600 0.044 0.000 1.047 422 K CA 1.878 58.214 56.287 0.082 0.000 0.937 422 K CB -0.839 31.695 32.500 0.057 0.000 0.718 422 K HN 0.339 nan 8.250 nan 0.000 0.438 423 C N -0.773 118.535 119.300 0.013 0.000 2.578 423 C HA 0.368 4.818 4.460 -0.018 0.000 0.285 423 C C 1.337 176.322 174.990 -0.009 0.000 1.297 423 C CA -0.598 58.417 59.018 -0.004 0.000 1.690 423 C CB -2.088 25.637 27.740 -0.025 0.000 1.773 423 C HN 0.616 nan 8.230 nan 0.000 0.594 424 C N 1.556 120.859 119.300 0.006 0.000 4.205 424 C HA -0.208 4.241 4.460 -0.018 0.000 0.289 424 C C 1.285 176.252 174.990 -0.037 0.000 1.477 424 C CA 0.889 59.909 59.018 0.004 0.000 2.008 424 C CB -3.174 24.583 27.740 0.028 0.000 1.303 424 C HN 1.183 nan 8.230 nan 0.000 0.796 425 S N -0.314 115.345 115.700 -0.068 0.000 2.572 425 S HA 0.184 4.644 4.470 -0.018 0.000 0.305 425 S C 1.462 176.024 174.600 -0.063 0.000 1.264 425 S CA 1.233 59.383 58.200 -0.084 0.000 1.029 425 S CB 0.434 63.560 63.200 -0.123 0.000 0.734 425 S HN 1.433 nan 8.310 nan 0.000 0.478 426 G N 2.270 111.047 108.800 -0.039 0.000 2.744 426 G HA2 0.535 4.484 3.960 -0.018 0.000 0.211 426 G HA3 0.535 4.484 3.960 -0.018 0.000 0.211 426 G C 0.191 175.130 174.900 0.066 0.000 1.146 426 G CA 0.579 45.710 45.100 0.052 0.000 0.787 426 G HN 1.347 nan 8.290 nan 0.000 0.534 427 A N -0.676 122.119 122.820 -0.042 0.000 2.597 427 A HA 0.631 4.941 4.320 -0.018 0.000 0.292 427 A C -1.718 175.792 177.584 -0.123 0.000 1.057 427 A CA -0.639 51.356 52.037 -0.070 0.000 0.674 427 A CB 0.543 19.546 19.000 0.004 0.000 1.278 427 A HN 0.121 nan 8.150 nan 0.000 0.416 428 I N 2.141 122.645 120.570 -0.109 0.000 2.428 428 I HA 0.289 4.448 4.170 -0.018 0.000 0.279 428 I C -0.767 175.302 176.117 -0.080 0.000 1.040 428 I CA -0.201 61.039 61.300 -0.101 0.000 1.171 428 I CB 0.922 38.867 38.000 -0.091 0.000 1.312 428 I HN 0.475 nan 8.210 nan 0.000 0.470 429 I N 6.674 127.192 120.570 -0.087 0.000 2.379 429 I HA 0.167 4.327 4.170 -0.018 0.000 0.290 429 I C -0.186 175.906 176.117 -0.041 0.000 1.063 429 I CA -0.194 61.068 61.300 -0.063 0.000 1.351 429 I CB 0.879 38.837 38.000 -0.070 0.000 1.410 429 I HN 0.193 nan 8.210 nan 0.000 0.505 430 V N 7.912 127.811 119.914 -0.025 0.000 2.487 430 V HA 0.326 4.436 4.120 -0.018 0.000 0.298 430 V C -0.228 175.864 176.094 -0.004 0.000 1.028 430 V CA -0.692 61.597 62.300 -0.017 0.000 0.860 430 V CB 1.829 33.636 31.823 -0.027 0.000 0.991 430 V HN 0.353 nan 8.190 nan 0.000 0.427 431 L N 4.613 125.839 121.223 0.005 0.000 2.257 431 L HA 0.702 5.032 4.340 -0.018 0.000 0.290 431 L C 0.288 177.168 176.870 0.017 0.000 1.044 431 L CA 0.760 55.611 54.840 0.018 0.000 0.810 431 L CB 1.363 43.434 42.059 0.020 0.000 1.193 431 L HN 0.821 nan 8.230 nan 0.000 0.425 432 T N 1.830 116.386 114.554 0.003 0.000 2.894 432 T HA 0.451 4.790 4.350 -0.018 0.000 0.309 432 T C 0.612 175.306 174.700 -0.010 0.000 1.208 432 T CA -0.543 61.548 62.100 -0.016 0.000 1.016 432 T CB 1.220 70.037 68.868 -0.084 0.000 1.192 432 T HN 0.654 nan 8.240 nan 0.000 0.491 433 K N 0.993 121.391 120.400 -0.003 0.000 2.214 433 K HA 0.116 4.425 4.320 -0.018 0.000 0.201 433 K C 2.115 178.706 176.600 -0.015 0.000 1.049 433 K CA 0.921 57.212 56.287 0.006 0.000 0.978 433 K CB 0.103 32.623 32.500 0.034 0.000 0.842 433 K HN 0.597 nan 8.250 nan 0.000 0.474 434 S N -0.663 115.012 115.700 -0.041 0.000 2.517 434 S HA 0.181 4.641 4.470 -0.018 0.000 0.214 434 S C 1.500 176.026 174.600 -0.122 0.000 0.991 434 S CA 0.453 58.624 58.200 -0.049 0.000 0.906 434 S CB 0.644 63.819 63.200 -0.041 0.000 0.789 434 S HN 0.443 nan 8.310 nan 0.000 0.513 435 G N 2.062 110.726 108.800 -0.226 0.000 2.217 435 G HA2 -0.334 3.615 3.960 -0.018 0.000 0.246 435 G HA3 -0.334 3.615 3.960 -0.018 0.000 0.246 435 G C 0.952 175.254 174.900 -0.996 0.000 0.990 435 G CA 0.381 45.181 45.100 -0.500 0.000 0.627 435 G HN 0.502 nan 8.290 nan 0.000 0.522 436 R N 1.079 121.232 120.500 -0.579 0.000 2.083 436 R HA -0.091 4.238 4.340 -0.018 0.000 0.237 436 R C 2.612 178.719 176.300 -0.321 0.000 1.137 436 R CA 2.386 58.225 56.100 -0.435 0.000 0.951 436 R CB -0.553 29.655 30.300 -0.153 0.000 0.851 436 R HN 0.438 nan 8.270 nan 0.000 0.434 437 S N 0.548 116.117 115.700 -0.219 0.000 2.365 437 S HA -0.207 4.253 4.470 -0.018 0.000 0.225 437 S C 2.035 176.559 174.600 -0.127 0.000 1.039 437 S CA 1.453 59.582 58.200 -0.118 0.000 1.033 437 S CB -0.350 62.809 63.200 -0.069 0.000 0.887 437 S HN 0.595 nan 8.310 nan 0.000 0.447 438 A N 1.871 124.561 122.820 -0.217 0.000 1.902 438 A HA -0.164 4.145 4.320 -0.018 0.000 0.217 438 A C 1.842 179.346 177.584 -0.133 0.000 1.181 438 A CA 1.571 53.510 52.037 -0.163 0.000 0.623 438 A CB -0.867 18.025 19.000 -0.181 0.000 0.818 438 A HN 0.539 nan 8.150 nan 0.000 0.443 439 H N -0.152 118.734 119.070 -0.306 0.000 2.387 439 H HA -0.111 4.435 4.556 -0.017 0.000 0.299 439 H C 2.074 177.320 175.328 -0.136 0.000 1.090 439 H CA 1.662 57.448 56.048 -0.436 0.000 1.332 439 H CB -0.625 28.810 29.762 -0.545 0.000 1.386 439 H HN 0.665 nan 8.280 nan 0.000 0.516 440 Q N 0.067 119.889 119.800 0.036 0.000 2.226 440 Q HA -0.066 4.263 4.340 -0.018 0.000 0.204 440 Q C 2.361 178.448 176.000 0.146 0.000 0.975 440 Q CA 1.055 56.904 55.803 0.076 0.000 0.866 440 Q CB 0.193 28.976 28.738 0.075 0.000 0.915 440 Q HN 0.231 nan 8.270 nan 0.000 0.440 441 V N 0.314 120.297 119.914 0.115 0.000 2.488 441 V HA -0.155 3.954 4.120 -0.018 0.000 0.246 441 V C 2.153 178.346 176.094 0.166 0.000 1.046 441 V CA 1.528 63.924 62.300 0.160 0.000 1.053 441 V CB -0.634 31.230 31.823 0.068 0.000 0.679 441 V HN 0.342 nan 8.190 nan 0.000 0.458 442 A N 1.572 124.460 122.820 0.113 0.000 1.972 442 A HA -0.224 4.085 4.320 -0.018 0.000 0.219 442 A C 2.301 179.955 177.584 0.117 0.000 1.169 442 A CA 1.791 53.906 52.037 0.129 0.000 0.635 442 A CB -0.519 18.579 19.000 0.163 0.000 0.810 442 A HN 0.694 nan 8.150 nan 0.000 0.446 443 R N -2.061 118.460 120.500 0.036 0.000 2.241 443 R HA -0.135 4.194 4.340 -0.018 0.000 0.224 443 R C 0.909 177.117 176.300 -0.154 0.000 1.101 443 R CA 1.598 57.637 56.100 -0.102 0.000 0.995 443 R CB -0.605 29.539 30.300 -0.261 0.000 0.870 443 R HN 0.512 nan 8.270 nan 0.000 0.463 444 Y N 0.967 121.370 120.300 0.172 0.000 2.466 444 Y HA 0.245 4.784 4.550 -0.018 0.000 0.272 444 Y C 0.077 176.126 175.900 0.250 0.000 1.169 444 Y CA -0.533 57.722 58.100 0.259 0.000 1.285 444 Y CB 0.301 38.937 38.460 0.294 0.000 1.078 444 Y HN -0.114 nan 8.280 nan 0.000 0.523 445 R N 0.029 120.692 120.500 0.272 0.000 3.022 445 R HA -0.163 4.167 4.340 -0.018 0.000 0.248 445 R C -2.883 173.536 176.300 0.198 0.000 0.874 445 R CA 0.139 56.386 56.100 0.245 0.000 0.626 445 R CB -2.148 28.324 30.300 0.286 0.000 1.255 445 R HN 0.296 nan 8.270 nan 0.000 0.496 446 P HA 0.087 nan 4.420 nan 0.000 0.274 446 P C 0.559 177.681 177.300 -0.296 0.000 1.237 446 P CA -0.348 62.541 63.100 -0.350 0.000 0.793 446 P CB 0.763 32.268 31.700 -0.325 0.000 0.977 447 R N 1.792 121.926 120.500 -0.610 0.000 2.127 447 R HA 0.154 4.484 4.340 -0.018 0.000 0.217 447 R C 0.869 177.064 176.300 -0.175 0.000 1.074 447 R CA 0.645 56.529 56.100 -0.360 0.000 0.991 447 R CB -0.754 29.306 30.300 -0.400 0.000 0.895 447 R HN 0.591 nan 8.270 nan 0.000 0.450 448 A N 2.575 125.239 122.820 -0.260 0.000 2.462 448 A HA 0.300 4.610 4.320 -0.018 0.000 0.243 448 A C -2.217 175.338 177.584 -0.049 0.000 1.076 448 A CA -1.225 50.730 52.037 -0.136 0.000 0.773 448 A CB -0.168 18.721 19.000 -0.185 0.000 1.010 448 A HN 0.297 nan 8.150 nan 0.000 0.493 449 P HA 0.262 nan 4.420 nan 0.000 0.275 449 P C -0.809 176.497 177.300 0.009 0.000 1.227 449 P CA 0.116 63.255 63.100 0.065 0.000 0.781 449 P CB 0.644 32.253 31.700 -0.152 0.000 0.906 450 I N 3.993 124.645 120.570 0.136 0.000 2.291 450 I HA 0.269 4.429 4.170 -0.018 0.000 0.290 450 I C 0.704 176.871 176.117 0.083 0.000 1.050 450 I CA -0.545 60.792 61.300 0.063 0.000 1.245 450 I CB 0.211 38.254 38.000 0.071 0.000 1.405 450 I HN 0.111 nan 8.210 nan 0.000 0.478 451 I N 6.190 126.734 120.570 -0.044 0.000 2.322 451 I HA 0.304 4.463 4.170 -0.018 0.000 0.292 451 I C 0.623 176.736 176.117 -0.007 0.000 1.060 451 I CA -0.121 61.140 61.300 -0.065 0.000 1.309 451 I CB 0.990 38.871 38.000 -0.198 0.000 1.415 451 I HN 0.600 nan 8.210 nan 0.000 0.492 452 A N 7.376 130.215 122.820 0.031 0.000 2.253 452 A HA 0.568 4.877 4.320 -0.018 0.000 0.316 452 A C -0.316 177.305 177.584 0.062 0.000 1.327 452 A CA -0.441 51.610 52.037 0.023 0.000 0.917 452 A CB 0.419 19.417 19.000 -0.003 0.000 1.162 452 A HN 0.478 nan 8.150 nan 0.000 0.535 453 V N 3.076 123.037 119.914 0.077 0.000 2.385 453 V HA 0.594 4.704 4.120 -0.018 0.000 0.269 453 V C 0.607 176.757 176.094 0.093 0.000 1.043 453 V CA 0.089 62.480 62.300 0.152 0.000 0.906 453 V CB 0.881 32.823 31.823 0.198 0.000 0.995 453 V HN 0.953 nan 8.190 nan 0.000 0.467 454 T N 4.376 118.986 114.554 0.094 0.000 2.864 454 T HA 0.454 4.793 4.350 -0.018 0.000 0.299 454 T C 0.524 175.238 174.700 0.024 0.000 1.166 454 T CA -0.634 61.492 62.100 0.043 0.000 1.007 454 T CB 1.934 70.820 68.868 0.029 0.000 1.219 454 T HN 0.608 nan 8.240 nan 0.000 0.506 455 R N 1.003 121.504 120.500 0.001 0.000 2.308 455 R HA 0.215 4.544 4.340 -0.018 0.000 0.202 455 R C 0.417 176.718 176.300 0.002 0.000 0.898 455 R CA -0.246 55.842 56.100 -0.020 0.000 1.046 455 R CB 0.200 30.479 30.300 -0.035 0.000 1.026 455 R HN 0.426 nan 8.270 nan 0.000 0.512 456 N N 2.711 121.421 118.700 0.016 0.000 2.402 456 N HA 0.031 4.760 4.740 -0.018 0.000 0.252 456 N C -1.731 173.803 175.510 0.040 0.000 1.118 456 N CA -1.630 51.434 53.050 0.023 0.000 0.945 456 N CB 1.401 39.901 38.487 0.021 0.000 1.147 456 N HN -0.027 nan 8.380 nan 0.000 0.495 457 P HA -0.182 nan 4.420 nan 0.000 0.221 457 P C 1.005 178.349 177.300 0.074 0.000 1.145 457 P CA 1.160 64.305 63.100 0.074 0.000 0.795 457 P CB 0.534 32.275 31.700 0.069 0.000 0.775 458 Q N 0.431 120.263 119.800 0.053 0.000 2.096 458 Q HA -0.086 4.243 4.340 -0.018 0.000 0.197 458 Q C 2.230 178.263 176.000 0.055 0.000 0.964 458 Q CA 2.214 58.047 55.803 0.051 0.000 0.838 458 Q CB -0.491 28.270 28.738 0.038 0.000 0.906 458 Q HN 0.265 nan 8.270 nan 0.000 0.444 459 T N -1.786 112.797 114.554 0.049 0.000 2.833 459 T HA -0.024 4.315 4.350 -0.018 0.000 0.269 459 T C 1.831 176.557 174.700 0.042 0.000 1.054 459 T CA 1.042 63.174 62.100 0.053 0.000 1.135 459 T CB -0.400 68.484 68.868 0.026 0.000 0.869 459 T HN 0.327 nan 8.240 nan 0.000 0.466 460 A N 1.715 124.557 122.820 0.037 0.000 1.933 460 A HA -0.004 4.306 4.320 -0.018 0.000 0.218 460 A C 2.555 180.115 177.584 -0.040 0.000 1.175 460 A CA 1.634 53.681 52.037 0.018 0.000 0.628 460 A CB -0.687 18.362 19.000 0.081 0.000 0.814 460 A HN 0.508 nan 8.150 nan 0.000 0.444 461 R N -0.710 119.806 120.500 0.027 0.000 2.073 461 R HA -0.053 4.276 4.340 -0.018 0.000 0.229 461 R C 2.343 178.672 176.300 0.049 0.000 1.120 461 R CA 1.576 57.710 56.100 0.056 0.000 0.967 461 R CB -0.244 30.112 30.300 0.093 0.000 0.862 461 R HN 0.676 nan 8.270 nan 0.000 0.436 462 Q N -0.573 119.266 119.800 0.065 0.000 2.364 462 Q HA -0.010 4.320 4.340 -0.018 0.000 0.207 462 Q C 1.895 177.986 176.000 0.152 0.000 0.970 462 Q CA 0.927 56.799 55.803 0.114 0.000 0.888 462 Q CB 0.094 28.914 28.738 0.138 0.000 0.951 462 Q HN 0.353 nan 8.270 nan 0.000 0.469 463 A N 0.850 123.698 122.820 0.046 0.000 1.978 463 A HA -0.237 4.072 4.320 -0.018 0.000 0.220 463 A C 1.470 179.095 177.584 0.067 0.000 1.170 463 A CA 1.385 53.452 52.037 0.049 0.000 0.636 463 A CB -0.639 18.289 19.000 -0.121 0.000 0.810 463 A HN 0.385 nan 8.150 nan 0.000 0.448 464 H N -0.412 118.718 119.070 0.101 0.000 2.518 464 H HA -0.033 4.513 4.556 -0.018 0.000 0.292 464 H C 1.726 177.068 175.328 0.023 0.000 1.068 464 H CA 1.180 57.247 56.048 0.032 0.000 1.275 464 H CB -0.310 29.457 29.762 0.007 0.000 1.375 464 H HN 0.456 nan 8.280 nan 0.000 0.563 465 L N -0.034 121.265 121.223 0.128 0.000 2.465 465 L HA -0.078 4.252 4.340 -0.018 0.000 0.224 465 L C -0.010 176.678 176.870 -0.302 0.000 1.145 465 L CA 0.368 55.147 54.840 -0.102 0.000 0.834 465 L CB -0.080 41.840 42.059 -0.230 0.000 0.944 465 L HN 0.108 nan 8.230 nan 0.000 0.451 466 Y N -0.884 119.393 120.300 -0.037 0.000 2.387 466 Y HA 0.413 4.952 4.550 -0.017 0.000 0.336 466 Y C 0.539 176.427 175.900 -0.021 0.000 1.067 466 Y CA -1.285 56.792 58.100 -0.038 0.000 1.114 466 Y CB 0.800 39.240 38.460 -0.034 0.000 1.208 466 Y HN -0.144 nan 8.280 nan 0.000 0.458 467 R N 0.966 121.541 120.500 0.126 0.000 2.401 467 R HA 0.400 4.729 4.340 -0.018 0.000 0.299 467 R C 0.976 177.338 176.300 0.104 0.000 1.064 467 R CA 1.151 57.303 56.100 0.086 0.000 1.000 467 R CB -0.219 30.132 30.300 0.086 0.000 0.973 467 R HN 0.982 nan 8.270 nan 0.000 0.438 468 G N 4.071 112.905 108.800 0.056 0.000 2.148 468 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.254 468 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.254 468 G C 0.056 175.016 174.900 0.101 0.000 0.981 468 G CA 0.231 45.404 45.100 0.122 0.000 0.670 468 G HN 0.558 nan 8.290 nan 0.000 0.528 469 I N 0.597 121.144 120.570 -0.039 0.000 2.312 469 I HA 0.452 4.612 4.170 -0.018 0.000 0.290 469 I C -0.307 175.703 176.117 -0.180 0.000 1.008 469 I CA -0.788 60.510 61.300 -0.004 0.000 1.226 469 I CB 0.743 38.761 38.000 0.029 0.000 1.371 469 I HN -0.050 nan 8.210 nan 0.000 0.468 470 F N 8.094 128.052 119.950 0.013 0.000 2.308 470 F HA 0.338 4.854 4.527 -0.018 0.000 0.370 470 F C -1.940 173.850 175.800 -0.018 0.000 1.100 470 F CA -2.638 55.378 58.000 0.027 0.000 1.108 470 F CB 0.780 39.780 39.000 -0.001 0.000 1.293 470 F HN 0.255 nan 8.300 nan 0.000 0.478 471 P HA 0.118 nan 4.420 nan 0.000 0.276 471 P C -0.708 176.671 177.300 0.131 0.000 1.243 471 P CA 0.015 63.139 63.100 0.040 0.000 0.768 471 P CB 1.805 33.446 31.700 -0.097 0.000 0.856 472 V N 5.683 125.695 119.914 0.163 0.000 2.357 472 V HA 0.113 4.222 4.120 -0.018 0.000 0.281 472 V C 0.265 176.615 176.094 0.426 0.000 1.015 472 V CA -0.796 61.647 62.300 0.238 0.000 0.827 472 V CB 1.329 33.189 31.823 0.063 0.000 1.018 472 V HN 0.405 nan 8.190 nan 0.000 0.432 473 L N 6.119 127.583 121.223 0.401 0.000 2.407 473 L HA 0.365 4.695 4.340 -0.018 0.000 0.282 473 L C 0.290 177.275 176.870 0.193 0.000 1.110 473 L CA 0.369 55.380 54.840 0.285 0.000 0.863 473 L CB 0.320 42.529 42.059 0.250 0.000 1.207 473 L HN 0.842 nan 8.230 nan 0.000 0.454 474 C N 6.538 125.764 119.300 -0.123 0.000 2.514 474 C HA 0.332 4.782 4.460 -0.018 0.000 0.392 474 C C 1.437 176.206 174.990 -0.368 0.000 1.294 474 C CA -0.573 57.985 59.018 -0.766 0.000 1.957 474 C CB -0.111 27.087 27.740 -0.902 0.000 2.541 474 C HN 0.926 nan 8.230 nan 0.000 0.569 475 K N 2.363 122.558 120.400 -0.342 0.000 2.335 475 K HA 0.140 4.449 4.320 -0.018 0.000 0.195 475 K C 0.259 176.757 176.600 -0.170 0.000 1.058 475 K CA 0.219 56.394 56.287 -0.187 0.000 0.988 475 K CB -0.388 32.034 32.500 -0.131 0.000 0.880 475 K HN 0.725 nan 8.250 nan 0.000 0.513 476 D N 3.813 124.084 120.400 -0.216 0.000 2.629 476 D HA -0.051 4.578 4.640 -0.018 0.000 0.228 476 D C -2.102 174.128 176.300 -0.117 0.000 1.127 476 D CA -0.325 53.583 54.000 -0.152 0.000 0.855 476 D CB 0.186 40.883 40.800 -0.172 0.000 1.180 476 D HN 0.105 nan 8.370 nan 0.000 0.484 477 P HA -0.034 nan 4.420 nan 0.000 0.269 477 P C -0.335 176.933 177.300 -0.054 0.000 1.215 477 P CA -0.402 62.664 63.100 -0.057 0.000 0.780 477 P CB 0.551 32.227 31.700 -0.040 0.000 0.898 478 V N 3.934 123.826 119.914 -0.038 0.000 2.409 478 V HA -0.051 4.058 4.120 -0.018 0.000 0.270 478 V C 1.277 177.361 176.094 -0.016 0.000 1.019 478 V CA 0.223 62.508 62.300 -0.025 0.000 1.066 478 V CB -0.771 31.050 31.823 -0.003 0.000 1.021 478 V HN 0.511 nan 8.190 nan 0.000 0.476 479 Q N 3.987 123.772 119.800 -0.026 0.000 2.354 479 Q HA -0.037 4.292 4.340 -0.018 0.000 0.310 479 Q C 1.456 177.459 176.000 0.005 0.000 1.104 479 Q CA 0.197 55.989 55.803 -0.019 0.000 0.968 479 Q CB 0.571 29.288 28.738 -0.036 0.000 1.251 479 Q HN 0.689 nan 8.270 nan 0.000 0.411 480 E N 0.780 120.984 120.200 0.007 0.000 2.085 480 E HA -0.118 4.222 4.350 -0.018 0.000 0.194 480 E C 0.245 176.869 176.600 0.040 0.000 0.994 480 E CA 1.203 57.614 56.400 0.019 0.000 0.801 480 E CB -0.107 29.600 29.700 0.011 0.000 0.743 480 E HN 0.561 nan 8.360 nan 0.000 0.453 481 A N 0.522 123.365 122.820 0.038 0.000 2.290 481 A HA 0.270 4.580 4.320 -0.018 0.000 0.310 481 A C 0.416 178.060 177.584 0.099 0.000 1.202 481 A CA -0.539 51.540 52.037 0.071 0.000 0.837 481 A CB 0.399 19.427 19.000 0.045 0.000 1.139 481 A HN 0.308 nan 8.150 nan 0.000 0.509 482 W N 3.382 124.666 121.300 -0.026 0.000 2.354 482 W HA -0.176 4.473 4.660 -0.018 0.000 0.315 482 W C 2.026 178.531 176.519 -0.024 0.000 1.206 482 W CA 3.000 60.327 57.345 -0.029 0.000 1.290 482 W CB -0.228 29.210 29.460 -0.038 0.000 1.152 482 W HN 0.728 nan 8.180 nan 0.000 0.489 483 A N 0.495 123.297 122.820 -0.030 0.000 1.927 483 A HA -0.311 3.999 4.320 -0.018 0.000 0.220 483 A C 1.803 179.209 177.584 -0.297 0.000 1.185 483 A CA 2.313 54.179 52.037 -0.284 0.000 0.639 483 A CB -0.969 18.024 19.000 -0.012 0.000 0.820 483 A HN 0.585 nan 8.150 nan 0.000 0.451 484 E N -0.850 119.255 120.200 -0.158 0.000 2.072 484 E HA -0.197 4.143 4.350 -0.018 0.000 0.191 484 E C 1.741 178.239 176.600 -0.170 0.000 0.985 484 E CA 1.103 57.426 56.400 -0.129 0.000 0.801 484 E CB -0.274 29.387 29.700 -0.064 0.000 0.750 484 E HN 0.692 nan 8.360 nan 0.000 0.452 485 D N 0.468 120.751 120.400 -0.194 0.000 2.218 485 D HA -0.125 4.504 4.640 -0.018 0.000 0.204 485 D C 1.806 177.949 176.300 -0.261 0.000 0.976 485 D CA 0.555 54.444 54.000 -0.187 0.000 0.853 485 D CB 0.241 40.962 40.800 -0.133 0.000 0.939 485 D HN -0.052 nan 8.370 nan 0.000 0.481 486 V N 0.398 120.044 119.914 -0.447 0.000 2.407 486 V HA -0.128 3.982 4.120 -0.018 0.000 0.245 486 V C 1.797 177.736 176.094 -0.258 0.000 1.041 486 V CA 1.609 63.644 62.300 -0.442 0.000 1.040 486 V CB -0.322 31.036 31.823 -0.774 0.000 0.671 486 V HN 0.222 nan 8.190 nan 0.000 0.455 487 D N -0.050 120.207 120.400 -0.239 0.000 2.178 487 D HA -0.138 4.492 4.640 -0.018 0.000 0.201 487 D C 1.963 178.213 176.300 -0.082 0.000 0.980 487 D CA 1.059 54.975 54.000 -0.140 0.000 0.842 487 D CB 0.068 40.795 40.800 -0.121 0.000 0.948 487 D HN 0.319 nan 8.370 nan 0.000 0.472 488 L N 1.222 122.391 121.223 -0.090 0.000 2.023 488 L HA -0.052 4.277 4.340 -0.018 0.000 0.205 488 L C 2.195 179.062 176.870 -0.004 0.000 1.073 488 L CA 1.563 56.375 54.840 -0.046 0.000 0.745 488 L CB -0.316 41.701 42.059 -0.070 0.000 0.900 488 L HN -0.223 nan 8.230 nan 0.000 0.435 489 R N -1.271 119.208 120.500 -0.036 0.000 2.189 489 R HA -0.071 4.259 4.340 -0.018 0.000 0.223 489 R C 2.031 178.402 176.300 0.118 0.000 1.092 489 R CA 1.166 57.284 56.100 0.031 0.000 0.989 489 R CB -0.228 30.060 30.300 -0.020 0.000 0.876 489 R HN 0.317 nan 8.270 nan 0.000 0.457 490 V N 1.117 121.053 119.914 0.037 0.000 2.488 490 V HA -0.160 3.949 4.120 -0.018 0.000 0.246 490 V C 1.650 177.779 176.094 0.057 0.000 1.046 490 V CA 1.401 63.718 62.300 0.028 0.000 1.053 490 V CB -0.343 31.459 31.823 -0.034 0.000 0.679 490 V HN 0.344 nan 8.190 nan 0.000 0.458 491 N N -0.287 118.452 118.700 0.066 0.000 2.396 491 N HA -0.109 4.620 4.740 -0.018 0.000 0.180 491 N C 1.674 177.270 175.510 0.143 0.000 1.028 491 N CA 1.092 54.189 53.050 0.077 0.000 0.893 491 N CB -0.199 38.323 38.487 0.058 0.000 0.967 491 N HN 0.510 nan 8.380 nan 0.000 0.440 492 F N 2.287 122.242 119.950 0.009 0.000 2.031 492 F HA -0.097 4.420 4.527 -0.017 0.000 0.295 492 F C 2.323 178.152 175.800 0.048 0.000 1.133 492 F CA 1.465 59.479 58.000 0.024 0.000 1.188 492 F CB -0.761 38.246 39.000 0.012 0.000 0.974 492 F HN -0.001 nan 8.300 nan 0.000 0.473 493 A N 0.320 123.122 122.820 -0.029 0.000 1.892 493 A HA -0.272 4.038 4.320 -0.018 0.000 0.218 493 A C 2.230 179.819 177.584 0.008 0.000 1.188 493 A CA 2.265 54.227 52.037 -0.125 0.000 0.631 493 A CB -1.057 17.947 19.000 0.007 0.000 0.822 493 A HN 0.538 nan 8.150 nan 0.000 0.447 494 M N 0.180 119.832 119.600 0.087 0.000 2.149 494 M HA -0.143 4.326 4.480 -0.018 0.000 0.261 494 M C 1.533 177.949 176.300 0.193 0.000 1.064 494 M CA 1.701 57.112 55.300 0.186 0.000 1.102 494 M CB -0.556 32.089 32.600 0.074 0.000 1.369 494 M HN 0.463 nan 8.290 nan 0.000 0.408 495 N N -0.964 117.773 118.700 0.061 0.000 2.305 495 N HA -0.002 4.728 4.740 -0.018 0.000 0.179 495 N C 1.699 177.177 175.510 -0.053 0.000 1.019 495 N CA 1.388 54.454 53.050 0.026 0.000 0.869 495 N CB -0.384 38.123 38.487 0.034 0.000 1.000 495 N HN 0.246 nan 8.380 nan 0.000 0.431 496 V N 1.162 120.978 119.914 -0.163 0.000 2.407 496 V HA -0.124 3.986 4.120 -0.018 0.000 0.248 496 V C 2.455 178.464 176.094 -0.142 0.000 1.055 496 V CA 1.952 64.132 62.300 -0.200 0.000 1.049 496 V CB -1.269 30.306 31.823 -0.412 0.000 0.662 496 V HN 0.305 nan 8.190 nan 0.000 0.455 497 G N -0.178 108.528 108.800 -0.156 0.000 2.421 497 G HA2 -0.237 3.713 3.960 -0.018 0.000 0.216 497 G HA3 -0.237 3.713 3.960 -0.018 0.000 0.216 497 G C 1.681 176.219 174.900 -0.604 0.000 1.171 497 G CA 0.811 45.697 45.100 -0.358 0.000 0.775 497 G HN 0.461 nan 8.290 nan 0.000 0.543 498 K N 0.489 120.648 120.400 -0.402 0.000 2.057 498 K HA 0.034 4.343 4.320 -0.018 0.000 0.207 498 K C 2.976 179.466 176.600 -0.183 0.000 1.049 498 K CA 0.958 57.099 56.287 -0.242 0.000 0.931 498 K CB -0.227 32.275 32.500 0.003 0.000 0.714 498 K HN 0.267 nan 8.250 nan 0.000 0.440 499 A N 1.485 124.226 122.820 -0.133 0.000 1.877 499 A HA -0.154 4.155 4.320 -0.018 0.000 0.216 499 A C 2.015 179.512 177.584 -0.144 0.000 1.186 499 A CA 1.252 53.227 52.037 -0.103 0.000 0.620 499 A CB -0.331 18.629 19.000 -0.066 0.000 0.822 499 A HN 0.155 nan 8.150 nan 0.000 0.443 500 R N -1.421 118.973 120.500 -0.177 0.000 2.307 500 R HA 0.052 4.382 4.340 -0.018 0.000 0.199 500 R C 1.150 177.179 176.300 -0.452 0.000 1.000 500 R CA 0.754 56.695 56.100 -0.265 0.000 1.023 500 R CB -0.227 29.957 30.300 -0.193 0.000 0.908 500 R HN 0.808 nan 8.270 nan 0.000 0.473 501 G N 0.020 108.583 108.800 -0.394 0.000 2.132 501 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.228 501 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.228 501 G C 0.436 175.067 174.900 -0.448 0.000 1.000 501 G CA -0.066 44.804 45.100 -0.383 0.000 0.693 501 G HN 0.341 nan 8.290 nan 0.000 0.515 502 F N -0.310 119.318 119.950 -0.537 0.000 2.456 502 F HA 0.422 4.938 4.527 -0.018 0.000 0.298 502 F C 1.258 176.882 175.800 -0.293 0.000 1.104 502 F CA 1.321 59.033 58.000 -0.480 0.000 1.435 502 F CB 0.022 38.660 39.000 -0.604 0.000 1.078 502 F HN 0.394 nan 8.300 nan 0.000 0.546 503 F N -3.405 116.595 119.950 0.083 0.000 2.842 503 F HA 0.575 5.091 4.527 -0.018 0.000 0.319 503 F C -1.243 174.560 175.800 0.005 0.000 1.159 503 F CA -2.029 55.987 58.000 0.027 0.000 0.902 503 F CB 0.659 39.669 39.000 0.016 0.000 1.311 503 F HN -0.596 nan 8.300 nan 0.000 0.453 504 K N 0.944 121.528 120.400 0.306 0.000 2.350 504 K HA 0.365 4.674 4.320 -0.018 0.000 0.241 504 K C 0.626 177.318 176.600 0.153 0.000 0.994 504 K CA -0.829 55.566 56.287 0.181 0.000 0.839 504 K CB 2.375 34.926 32.500 0.085 0.000 1.244 504 K HN 0.875 nan 8.250 nan 0.000 0.443 505 K N 0.531 120.991 120.400 0.101 0.000 2.184 505 K HA -0.247 4.062 4.320 -0.018 0.000 0.210 505 K C 1.449 178.063 176.600 0.022 0.000 1.048 505 K CA 2.415 58.735 56.287 0.055 0.000 0.931 505 K CB -0.287 32.235 32.500 0.037 0.000 0.718 505 K HN 0.750 nan 8.250 nan 0.000 0.465 506 G N 0.575 109.389 108.800 0.024 0.000 2.396 506 G HA2 -0.117 3.832 3.960 -0.018 0.000 0.214 506 G HA3 -0.117 3.832 3.960 -0.018 0.000 0.214 506 G C -0.056 174.836 174.900 -0.014 0.000 1.166 506 G CA 0.180 45.283 45.100 0.004 0.000 0.793 506 G HN 0.331 nan 8.290 nan 0.000 0.533 507 D N 0.519 120.918 120.400 -0.002 0.000 2.563 507 D HA 0.054 4.683 4.640 -0.018 0.000 0.229 507 D C 0.330 176.572 176.300 -0.097 0.000 1.159 507 D CA 0.292 54.275 54.000 -0.029 0.000 0.869 507 D CB 1.609 42.420 40.800 0.018 0.000 1.203 507 D HN -0.068 nan 8.370 nan 0.000 0.478 508 V N 2.423 122.283 119.914 -0.089 0.000 2.546 508 V HA 0.298 4.407 4.120 -0.018 0.000 0.284 508 V C 0.557 176.553 176.094 -0.164 0.000 1.050 508 V CA -0.350 61.883 62.300 -0.111 0.000 0.981 508 V CB 1.744 33.523 31.823 -0.073 0.000 0.990 508 V HN 0.299 nan 8.190 nan 0.000 0.474 509 V N 5.836 125.627 119.914 -0.206 0.000 3.007 509 V HA 0.581 4.690 4.120 -0.018 0.000 0.311 509 V C -1.000 174.984 176.094 -0.183 0.000 1.120 509 V CA -0.701 61.448 62.300 -0.252 0.000 0.980 509 V CB 2.367 33.916 31.823 -0.457 0.000 1.033 509 V HN 0.664 nan 8.190 nan 0.000 0.429 510 I N 4.982 125.455 120.570 -0.162 0.000 2.392 510 I HA 0.536 4.696 4.170 -0.018 0.000 0.295 510 I C -0.317 175.733 176.117 -0.111 0.000 0.985 510 I CA -0.482 60.745 61.300 -0.121 0.000 1.221 510 I CB 1.475 39.410 38.000 -0.109 0.000 1.366 510 I HN 0.264 nan 8.210 nan 0.000 0.467 511 V N 7.020 126.882 119.914 -0.087 0.000 2.531 511 V HA 0.487 4.597 4.120 -0.018 0.000 0.301 511 V C -0.179 175.889 176.094 -0.042 0.000 1.034 511 V CA -0.618 61.640 62.300 -0.070 0.000 0.865 511 V CB 2.345 34.123 31.823 -0.075 0.000 0.995 511 V HN 0.432 nan 8.190 nan 0.000 0.424 512 L N 5.271 126.477 121.223 -0.029 0.000 2.316 512 L HA 0.751 5.081 4.340 -0.018 0.000 0.280 512 L C 0.306 177.184 176.870 0.013 0.000 1.006 512 L CA -0.186 54.651 54.840 -0.006 0.000 0.836 512 L CB 1.765 43.821 42.059 -0.005 0.000 1.221 512 L HN 0.864 nan 8.230 nan 0.000 0.418 513 T N -0.641 113.934 114.554 0.035 0.000 2.773 513 T HA 0.805 5.145 4.350 -0.018 0.000 0.278 513 T C 0.137 174.917 174.700 0.134 0.000 1.011 513 T CA -0.511 61.631 62.100 0.070 0.000 1.014 513 T CB 1.997 70.885 68.868 0.033 0.000 1.293 513 T HN 0.479 nan 8.240 nan 0.000 0.554 522 T N 3.877 118.528 114.554 0.162 0.000 2.961 522 T HA 0.137 4.476 4.350 -0.018 0.000 0.270 522 T C 0.924 175.677 174.700 0.088 0.000 0.926 522 T CA 0.328 62.498 62.100 0.115 0.000 1.112 522 T CB -0.351 68.555 68.868 0.064 0.000 0.926 522 T HN 0.372 nan 8.240 nan 0.000 0.612 523 N N 0.837 119.597 118.700 0.100 0.000 2.240 523 N HA 0.034 4.763 4.740 -0.018 0.000 0.240 523 N C -0.580 174.966 175.510 0.061 0.000 1.277 523 N CA -0.521 52.572 53.050 0.073 0.000 0.873 523 N CB 0.752 39.287 38.487 0.080 0.000 1.222 523 N HN 0.256 nan 8.380 nan 0.000 0.507 524 T N 1.368 115.961 114.554 0.064 0.000 2.824 524 T HA 0.463 4.802 4.350 -0.018 0.000 0.282 524 T C -0.671 174.046 174.700 0.029 0.000 0.993 524 T CA -0.574 61.557 62.100 0.050 0.000 0.967 524 T CB 2.117 71.028 68.868 0.070 0.000 0.960 524 T HN 0.176 nan 8.240 nan 0.000 0.441 525 M N 3.434 123.042 119.600 0.013 0.000 2.326 525 M HA 0.574 5.043 4.480 -0.018 0.000 0.306 525 M C -1.472 174.820 176.300 -0.014 0.000 1.054 525 M CA -0.617 54.680 55.300 -0.005 0.000 0.922 525 M CB 1.544 34.138 32.600 -0.010 0.000 1.632 525 M HN 0.527 nan 8.290 nan 0.000 0.436 526 R N 3.165 123.648 120.500 -0.028 0.000 2.575 526 R HA 0.623 4.952 4.340 -0.018 0.000 0.293 526 R C -1.491 174.777 176.300 -0.054 0.000 0.983 526 R CA -0.852 55.226 56.100 -0.036 0.000 0.887 526 R CB 2.633 32.912 30.300 -0.036 0.000 1.184 526 R HN 0.527 nan 8.270 nan 0.000 0.445 527 V N 4.495 124.378 119.914 -0.052 0.000 2.304 527 V HA 0.315 4.424 4.120 -0.018 0.000 0.269 527 V C 0.131 176.183 176.094 -0.069 0.000 1.036 527 V CA -0.582 61.679 62.300 -0.065 0.000 0.840 527 V CB 0.986 32.777 31.823 -0.052 0.000 1.036 527 V HN 0.562 nan 8.190 nan 0.000 0.466 528 V N 3.660 123.519 119.914 -0.091 0.000 3.074 528 V HA 0.813 4.922 4.120 -0.018 0.000 0.314 528 V C -2.708 173.317 176.094 -0.114 0.000 1.117 528 V CA -2.632 59.613 62.300 -0.091 0.000 1.014 528 V CB 2.502 34.273 31.823 -0.088 0.000 1.057 528 V HN 0.568 nan 8.190 nan 0.000 0.438 529 P HA 0.318 nan 4.420 nan 0.000 0.282 529 P C -0.399 176.829 177.300 -0.121 0.000 1.249 529 P CA -0.244 62.798 63.100 -0.097 0.000 0.806 529 P CB 1.644 33.308 31.700 -0.060 0.000 0.984 530 V N 5.295 125.122 119.914 -0.146 0.000 2.572 530 V HA 0.087 4.196 4.120 -0.018 0.000 0.291 530 V C -1.676 174.387 176.094 -0.051 0.000 1.039 530 V CA -0.803 61.405 62.300 -0.153 0.000 1.055 530 V CB 0.011 31.739 31.823 -0.158 0.000 0.969 530 V HN 0.616 nan 8.190 nan 0.000 0.482 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 531 P CB 0.000 31.696 31.700 -0.006 0.000 0.726