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 3h6o_1_A DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGX XXXXXXXXXX XXXXXXXXIT LXXXXXXXCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGXX 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 AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN 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 0.000 176.016 176.000 0.027 0.000 1.003 14 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 14 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 15 T N -3.297 111.280 114.554 0.037 0.000 2.930 15 T HA 0.549 4.885 4.350 -0.024 0.000 0.290 15 T C 0.479 175.211 174.700 0.054 0.000 1.052 15 T CA 0.306 62.430 62.100 0.040 0.000 1.017 15 T CB 1.829 70.717 68.868 0.034 0.000 1.137 15 T HN 0.722 nan 8.240 nan 0.000 0.511 16 Q N 0.437 120.269 119.800 0.053 0.000 2.468 16 Q HA -0.243 4.082 4.340 -0.024 0.000 0.256 16 Q C -0.368 175.691 176.000 0.097 0.000 0.984 16 Q CA 0.858 56.702 55.803 0.069 0.000 1.110 16 Q CB -0.987 27.788 28.738 0.062 0.000 1.527 16 Q HN 0.823 nan 8.270 nan 0.000 0.535 17 Q N -2.202 117.649 119.800 0.084 0.000 2.453 17 Q HA -0.243 4.082 4.340 -0.024 0.000 0.294 17 Q C 0.543 176.622 176.000 0.131 0.000 1.295 17 Q CA 1.479 57.336 55.803 0.090 0.000 0.853 17 Q CB -1.884 26.903 28.738 0.082 0.000 1.193 17 Q HN 0.670 nan 8.270 nan 0.000 0.461 18 L N -1.389 119.912 121.223 0.130 0.000 2.240 18 L HA -0.131 4.194 4.340 -0.024 0.000 0.211 18 L C 2.227 179.202 176.870 0.175 0.000 1.106 18 L CA 1.164 56.091 54.840 0.145 0.000 0.793 18 L CB -0.354 41.773 42.059 0.112 0.000 0.927 18 L HN 0.335 nan 8.230 nan 0.000 0.446 19 H N 0.780 119.881 119.070 0.051 0.000 2.326 19 H HA -0.103 4.437 4.556 -0.026 0.000 0.301 19 H C 2.146 177.500 175.328 0.044 0.000 1.081 19 H CA 1.525 57.595 56.048 0.036 0.000 1.334 19 H CB 0.085 29.851 29.762 0.007 0.000 1.385 19 H HN 0.222 nan 8.280 nan 0.000 0.504 20 A N 0.679 123.461 122.820 -0.063 0.000 1.972 20 A HA -0.015 4.291 4.320 -0.024 0.000 0.219 20 A C 2.592 180.286 177.584 0.183 0.000 1.169 20 A CA 1.545 53.486 52.037 -0.161 0.000 0.635 20 A CB -1.156 17.635 19.000 -0.348 0.000 0.810 20 A HN 0.600 nan 8.150 nan 0.000 0.446 21 A N -0.538 122.435 122.820 0.254 0.000 1.972 21 A HA -0.058 4.247 4.320 -0.024 0.000 0.219 21 A C 2.069 179.817 177.584 0.273 0.000 1.169 21 A CA 1.617 53.863 52.037 0.348 0.000 0.635 21 A CB -0.475 18.686 19.000 0.269 0.000 0.810 21 A HN 0.523 nan 8.150 nan 0.000 0.446 22 M N 0.048 119.752 119.600 0.174 0.000 2.618 22 M HA 0.164 4.630 4.480 -0.024 0.000 0.240 22 M C 0.898 177.272 176.300 0.124 0.000 1.123 22 M CA 0.047 55.425 55.300 0.131 0.000 1.060 22 M CB -0.231 32.435 32.600 0.110 0.000 1.535 22 M HN 0.384 nan 8.290 nan 0.000 0.507 23 A N 0.926 123.832 122.820 0.145 0.000 2.477 23 A HA 0.026 4.331 4.320 -0.024 0.000 0.246 23 A C 0.578 178.277 177.584 0.192 0.000 1.078 23 A CA -0.226 51.861 52.037 0.083 0.000 0.770 23 A CB 0.178 19.161 19.000 -0.028 0.000 1.011 23 A HN 0.296 nan 8.150 nan 0.000 0.494 24 D N 0.507 120.977 120.400 0.117 0.000 2.317 24 D HA -0.007 4.619 4.640 -0.024 0.000 0.211 24 D C 0.869 177.277 176.300 0.181 0.000 0.966 24 D CA 1.818 55.901 54.000 0.139 0.000 0.876 24 D CB 0.032 40.879 40.800 0.078 0.000 0.927 24 D HN 0.734 nan 8.370 nan 0.000 0.519 25 T N -3.464 111.164 114.554 0.124 0.000 2.907 25 T HA 0.297 4.633 4.350 -0.024 0.000 0.292 25 T C 0.671 175.318 174.700 -0.088 0.000 1.043 25 T CA -0.915 61.243 62.100 0.097 0.000 1.003 25 T CB 1.550 70.443 68.868 0.041 0.000 1.084 25 T HN -0.129 nan 8.240 nan 0.000 0.483 26 F N 1.086 120.911 119.950 -0.209 0.000 2.134 26 F HA -0.010 4.497 4.527 -0.033 0.000 0.299 26 F C 1.876 177.539 175.800 -0.229 0.000 1.097 26 F CA 1.110 58.852 58.000 -0.430 0.000 1.264 26 F CB -0.130 38.764 39.000 -0.176 0.000 1.001 26 F HN 0.523 nan 8.300 nan 0.000 0.479 27 L N 1.064 122.212 121.223 -0.124 0.000 1.989 27 L HA -0.226 4.100 4.340 -0.024 0.000 0.211 27 L C 2.312 179.035 176.870 -0.245 0.000 1.071 27 L CA 2.339 57.077 54.840 -0.170 0.000 0.749 27 L CB -1.304 40.729 42.059 -0.044 0.000 0.890 27 L HN 0.254 nan 8.230 nan 0.000 0.431 28 E N -1.242 118.844 120.200 -0.189 0.000 2.077 28 E HA -0.311 4.025 4.350 -0.024 0.000 0.193 28 E C 2.282 178.710 176.600 -0.288 0.000 0.989 28 E CA 1.688 57.974 56.400 -0.191 0.000 0.800 28 E CB -0.362 29.265 29.700 -0.122 0.000 0.746 28 E HN 0.706 nan 8.360 nan 0.000 0.452 29 H N -0.455 118.323 119.070 -0.486 0.000 2.319 29 H HA -0.153 4.383 4.556 -0.033 0.000 0.297 29 H C 1.835 176.846 175.328 -0.530 0.000 1.097 29 H CA 2.556 58.259 56.048 -0.576 0.000 1.285 29 H CB -0.098 29.060 29.762 -1.005 0.000 1.368 29 H HN 0.155 nan 8.280 nan 0.000 0.495 30 M N -0.367 118.818 119.600 -0.692 0.000 2.065 30 M HA -0.223 4.242 4.480 -0.024 0.000 0.259 30 M C 2.683 178.766 176.300 -0.362 0.000 1.069 30 M CA 1.389 56.364 55.300 -0.542 0.000 1.110 30 M CB -1.192 31.125 32.600 -0.472 0.000 1.328 30 M HN 0.455 nan 8.290 nan 0.000 0.405 31 C N -0.114 119.011 119.300 -0.291 0.000 2.411 31 C HA -0.147 4.298 4.460 -0.024 0.000 0.279 31 C C 2.687 177.565 174.990 -0.187 0.000 1.288 31 C CA 0.795 59.696 59.018 -0.194 0.000 1.764 31 C CB -1.300 26.351 27.740 -0.148 0.000 1.974 31 C HN 0.496 nan 8.230 nan 0.000 0.498 32 R N 0.013 120.357 120.500 -0.261 0.000 2.299 32 R HA 0.185 4.510 4.340 -0.024 0.000 0.197 32 R C 0.349 176.531 176.300 -0.196 0.000 0.971 32 R CA -0.015 55.949 56.100 -0.227 0.000 1.030 32 R CB -0.136 29.939 30.300 -0.376 0.000 0.932 32 R HN 0.507 nan 8.270 nan 0.000 0.477 33 L N 2.059 123.122 121.223 -0.266 0.000 2.540 33 L HA -0.055 4.271 4.340 -0.024 0.000 0.276 33 L C -0.135 176.675 176.870 -0.099 0.000 1.212 33 L CA 0.520 55.239 54.840 -0.200 0.000 0.893 33 L CB 0.131 42.062 42.059 -0.214 0.000 1.138 33 L HN -0.002 nan 8.230 nan 0.000 0.491 34 D N 3.115 123.481 120.400 -0.058 0.000 2.575 34 D HA 0.203 4.828 4.640 -0.024 0.000 0.250 34 D C 0.682 176.973 176.300 -0.015 0.000 1.279 34 D CA -0.553 53.433 54.000 -0.024 0.000 0.925 34 D CB 1.324 42.127 40.800 0.005 0.000 1.261 34 D HN 0.428 nan 8.370 nan 0.000 0.567 35 I N -0.125 120.436 120.570 -0.016 0.000 2.614 35 I HA 0.003 4.159 4.170 -0.024 0.000 0.258 35 I C 0.425 176.540 176.117 -0.003 0.000 1.189 35 I CA 0.800 62.095 61.300 -0.010 0.000 1.462 35 I CB 0.181 38.174 38.000 -0.011 0.000 1.092 35 I HN 0.052 nan 8.210 nan 0.000 0.442 36 D N 1.292 121.691 120.400 -0.002 0.000 2.328 36 D HA 0.079 4.705 4.640 -0.024 0.000 0.226 36 D C 0.462 176.766 176.300 0.007 0.000 1.066 36 D CA 0.400 54.401 54.000 0.001 0.000 0.861 36 D CB 0.404 41.203 40.800 -0.002 0.000 0.912 36 D HN 0.209 nan 8.370 nan 0.000 0.521 37 S N 1.728 117.434 115.700 0.010 0.000 2.423 37 S HA 0.356 4.811 4.470 -0.024 0.000 0.317 37 S C -2.589 172.024 174.600 0.021 0.000 1.065 37 S CA -1.545 56.666 58.200 0.019 0.000 1.111 37 S CB 0.924 64.141 63.200 0.029 0.000 0.968 37 S HN -0.162 nan 8.310 nan 0.000 0.474 38 P HA 0.301 nan 4.420 nan 0.000 0.275 38 P C -2.481 174.836 177.300 0.028 0.000 1.227 38 P CA -1.366 61.747 63.100 0.022 0.000 0.781 38 P CB 0.173 31.886 31.700 0.022 0.000 0.906 39 P HA 0.129 nan 4.420 nan 0.000 0.274 39 P C 0.206 177.522 177.300 0.027 0.000 1.256 39 P CA -0.254 62.862 63.100 0.026 0.000 0.795 39 P CB 0.550 32.257 31.700 0.013 0.000 1.038 40 I N -2.555 118.028 120.570 0.022 0.000 3.269 40 I HA 0.112 4.267 4.170 -0.024 0.000 0.287 40 I C 1.099 177.233 176.117 0.029 0.000 1.152 40 I CA -0.369 60.941 61.300 0.017 0.000 1.263 40 I CB -0.500 37.491 38.000 -0.015 0.000 1.439 40 I HN 0.173 nan 8.210 nan 0.000 0.637 41 T N 2.281 116.870 114.554 0.059 0.000 2.777 41 T HA 0.000 4.336 4.350 -0.024 0.000 0.266 41 T C 1.054 175.834 174.700 0.134 0.000 1.040 41 T CA 1.312 63.493 62.100 0.135 0.000 1.141 41 T CB -0.310 68.697 68.868 0.231 0.000 0.868 41 T HN 0.756 nan 8.240 nan 0.000 0.444 42 A N 2.231 124.988 122.820 -0.105 0.000 2.450 42 A HA 0.435 4.740 4.320 -0.024 0.000 0.255 42 A C 0.521 178.149 177.584 0.074 0.000 1.096 42 A CA -0.256 51.581 52.037 -0.333 0.000 0.778 42 A CB 0.148 18.415 19.000 -1.222 0.000 1.031 42 A HN 0.238 nan 8.150 nan 0.000 0.494 43 R N 2.797 123.503 120.500 0.343 0.000 2.310 43 R HA 0.210 4.535 4.340 -0.024 0.000 0.324 43 R C -0.628 175.762 176.300 0.150 0.000 0.955 43 R CA -0.585 55.636 56.100 0.201 0.000 0.830 43 R CB 0.712 31.090 30.300 0.131 0.000 1.154 43 R HN 0.845 nan 8.270 nan 0.000 0.458 44 N N 1.208 119.956 118.700 0.080 0.000 2.376 44 N HA -0.017 4.708 4.740 -0.024 0.000 0.177 44 N C -0.279 175.191 175.510 -0.066 0.000 1.024 44 N CA 0.780 53.822 53.050 -0.014 0.000 0.893 44 N CB 0.328 38.867 38.487 0.086 0.000 0.980 44 N HN 0.462 nan 8.380 nan 0.000 0.439 45 T N 0.918 115.460 114.554 -0.020 0.000 2.737 45 T HA 0.373 4.708 4.350 -0.024 0.000 0.296 45 T C 0.760 175.445 174.700 -0.026 0.000 0.922 45 T CA -0.578 61.513 62.100 -0.014 0.000 1.079 45 T CB 1.054 69.924 68.868 0.003 0.000 0.892 45 T HN 0.110 nan 8.240 nan 0.000 0.514 46 G N 2.882 111.666 108.800 -0.026 0.000 2.441 46 G HA2 0.463 4.408 3.960 -0.024 0.000 0.243 46 G HA3 0.463 4.408 3.960 -0.024 0.000 0.243 46 G C -0.332 174.560 174.900 -0.014 0.000 1.281 46 G CA -0.519 44.567 45.100 -0.024 0.000 0.854 46 G HN 0.760 nan 8.290 nan 0.000 0.560 47 I N 1.840 122.393 120.570 -0.029 0.000 2.378 47 I HA 0.325 4.481 4.170 -0.024 0.000 0.291 47 I C -0.119 175.995 176.117 -0.006 0.000 0.992 47 I CA -0.443 60.854 61.300 -0.005 0.000 1.154 47 I CB 1.761 39.767 38.000 0.010 0.000 1.315 47 I HN 0.207 nan 8.210 nan 0.000 0.448 48 I N 5.762 126.352 120.570 0.034 0.000 2.362 48 I HA 0.368 4.524 4.170 -0.024 0.000 0.289 48 I C -0.818 175.344 176.117 0.076 0.000 0.994 48 I CA -0.420 60.924 61.300 0.073 0.000 1.158 48 I CB 1.546 39.628 38.000 0.137 0.000 1.315 48 I HN 0.514 nan 8.210 nan 0.000 0.451 49 C N 3.989 123.329 119.300 0.067 0.000 2.369 49 C HA 0.396 4.841 4.460 -0.024 0.000 0.322 49 C C 0.642 175.679 174.990 0.079 0.000 1.258 49 C CA -0.566 58.491 59.018 0.064 0.000 1.487 49 C CB 1.230 28.996 27.740 0.042 0.000 2.165 49 C HN 0.680 nan 8.230 nan 0.000 0.483 50 T N 5.217 119.826 114.554 0.090 0.000 2.814 50 T HA 0.286 4.622 4.350 -0.024 0.000 0.297 50 T C 0.292 175.045 174.700 0.089 0.000 0.956 50 T CA -0.024 62.137 62.100 0.101 0.000 1.123 50 T CB 0.065 69.001 68.868 0.113 0.000 0.902 50 T HN 0.360 nan 8.240 nan 0.000 0.528 51 I N 3.078 123.705 120.570 0.096 0.000 2.396 51 I HA 0.668 4.823 4.170 -0.024 0.000 0.292 51 I C 0.938 177.124 176.117 0.116 0.000 0.999 51 I CA -0.118 61.233 61.300 0.086 0.000 1.310 51 I CB 0.799 38.841 38.000 0.070 0.000 1.404 51 I HN 0.834 nan 8.210 nan 0.000 0.496 52 G N 6.025 114.886 108.800 0.101 0.000 2.650 52 G HA2 0.422 4.367 3.960 -0.024 0.000 0.310 52 G HA3 0.422 4.367 3.960 -0.024 0.000 0.310 52 G C -2.640 172.327 174.900 0.113 0.000 1.270 52 G CA -0.340 44.843 45.100 0.139 0.000 0.810 52 G HN 0.258 nan 8.290 nan 0.000 0.493 53 P HA -0.041 nan 4.420 nan 0.000 0.217 53 P C 1.781 179.104 177.300 0.038 0.000 1.148 53 P CA 2.256 65.406 63.100 0.084 0.000 0.828 53 P CB 0.151 31.881 31.700 0.049 0.000 0.783 54 A N -0.829 122.007 122.820 0.028 0.000 2.119 54 A HA 0.010 4.316 4.320 -0.024 0.000 0.216 54 A C 1.670 179.262 177.584 0.012 0.000 1.152 54 A CA 1.540 53.582 52.037 0.008 0.000 0.708 54 A CB -0.603 18.398 19.000 0.002 0.000 0.805 54 A HN 0.307 nan 8.150 nan 0.000 0.460 55 S N -2.257 113.457 115.700 0.023 0.000 3.009 55 S HA 0.259 4.714 4.470 -0.024 0.000 0.254 55 S C 0.983 175.593 174.600 0.016 0.000 1.004 55 S CA 0.009 58.223 58.200 0.023 0.000 1.119 55 S CB -0.067 63.154 63.200 0.034 0.000 1.075 55 S HN 0.506 nan 8.310 nan 0.000 0.618 56 R N 2.668 123.170 120.500 0.003 0.000 2.173 56 R HA 0.157 4.483 4.340 -0.024 0.000 0.208 56 R C 0.801 177.081 176.300 -0.032 0.000 1.035 56 R CA 0.960 57.042 56.100 -0.029 0.000 1.004 56 R CB -0.034 30.230 30.300 -0.061 0.000 0.917 56 R HN 0.497 nan 8.270 nan 0.000 0.462 57 S N -0.395 115.295 115.700 -0.018 0.000 2.560 57 S HA 0.004 4.459 4.470 -0.024 0.000 0.284 57 S C 1.454 176.050 174.600 -0.007 0.000 1.327 57 S CA -0.564 57.626 58.200 -0.016 0.000 1.055 57 S CB 1.644 64.839 63.200 -0.009 0.000 0.868 57 S HN -0.001 nan 8.310 nan 0.000 0.506 58 V N 3.045 122.953 119.914 -0.011 0.000 2.282 58 V HA -0.190 3.916 4.120 -0.024 0.000 0.249 58 V C 3.278 179.373 176.094 0.002 0.000 1.057 58 V CA 2.725 65.022 62.300 -0.005 0.000 1.032 58 V CB -2.022 29.792 31.823 -0.015 0.000 0.645 58 V HN 1.053 nan 8.190 nan 0.000 0.447 59 E N -0.412 119.787 120.200 -0.002 0.000 2.085 59 E HA -0.302 4.034 4.350 -0.024 0.000 0.194 59 E C 2.142 178.756 176.600 0.022 0.000 0.994 59 E CA 2.187 58.590 56.400 0.005 0.000 0.801 59 E CB -1.281 28.419 29.700 0.000 0.000 0.743 59 E HN 0.699 nan 8.360 nan 0.000 0.453 60 T N 0.706 115.271 114.554 0.020 0.000 2.777 60 T HA 0.011 4.347 4.350 -0.024 0.000 0.266 60 T C 2.178 176.903 174.700 0.042 0.000 1.040 60 T CA 1.147 63.263 62.100 0.027 0.000 1.141 60 T CB -0.275 68.604 68.868 0.017 0.000 0.868 60 T HN 0.337 nan 8.240 nan 0.000 0.444 61 L N 0.564 121.812 121.223 0.042 0.000 2.079 61 L HA -0.126 4.200 4.340 -0.024 0.000 0.210 61 L C 2.639 179.571 176.870 0.104 0.000 1.081 61 L CA 1.354 56.229 54.840 0.059 0.000 0.752 61 L CB -0.480 41.610 42.059 0.051 0.000 0.896 61 L HN 0.218 nan 8.230 nan 0.000 0.433 62 K N -0.337 120.134 120.400 0.118 0.000 2.063 62 K HA -0.177 4.129 4.320 -0.024 0.000 0.208 62 K C 2.057 178.793 176.600 0.226 0.000 1.048 62 K CA 1.223 57.646 56.287 0.227 0.000 0.928 62 K CB -0.045 32.522 32.500 0.112 0.000 0.713 62 K HN 0.260 nan 8.250 nan 0.000 0.442 63 E N 0.223 120.496 120.200 0.122 0.000 2.152 63 E HA -0.082 4.254 4.350 -0.024 0.000 0.192 63 E C 1.998 178.627 176.600 0.048 0.000 0.983 63 E CA 0.754 57.203 56.400 0.081 0.000 0.818 63 E CB -0.019 29.715 29.700 0.058 0.000 0.758 63 E HN 0.300 nan 8.360 nan 0.000 0.467 64 M N 0.332 119.961 119.600 0.047 0.000 2.080 64 M HA -0.115 4.350 4.480 -0.024 0.000 0.260 64 M C 2.482 178.780 176.300 -0.005 0.000 1.068 64 M CA 1.182 56.497 55.300 0.024 0.000 1.109 64 M CB -0.865 31.752 32.600 0.029 0.000 1.342 64 M HN 0.084 nan 8.290 nan 0.000 0.405 65 I N 0.046 120.620 120.570 0.007 0.000 2.179 65 I HA -0.324 3.831 4.170 -0.024 0.000 0.242 65 I C 2.397 178.427 176.117 -0.145 0.000 1.088 65 I CA 1.412 62.669 61.300 -0.071 0.000 1.357 65 I CB -0.420 37.551 38.000 -0.047 0.000 1.051 65 I HN 0.307 nan 8.210 nan 0.000 0.409 66 K N 0.346 120.683 120.400 -0.106 0.000 2.097 66 K HA -0.113 4.192 4.320 -0.024 0.000 0.206 66 K C 2.189 178.720 176.600 -0.115 0.000 1.049 66 K CA 1.484 57.696 56.287 -0.125 0.000 0.933 66 K CB -0.124 32.362 32.500 -0.025 0.000 0.717 66 K HN 0.155 nan 8.250 nan 0.000 0.442 67 S N -0.910 114.743 115.700 -0.079 0.000 2.453 67 S HA -0.011 4.444 4.470 -0.024 0.000 0.231 67 S C 1.257 175.774 174.600 -0.138 0.000 1.005 67 S CA 1.075 59.221 58.200 -0.090 0.000 0.949 67 S CB 0.385 63.568 63.200 -0.028 0.000 0.774 67 S HN 0.638 nan 8.310 nan 0.000 0.510 68 G N 0.735 109.464 108.800 -0.119 0.000 2.273 68 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.162 68 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.162 68 G C 0.085 174.943 174.900 -0.071 0.000 1.006 68 G CA -0.176 44.864 45.100 -0.101 0.000 0.704 68 G HN 0.400 nan 8.290 nan 0.000 0.487 69 M N 1.278 120.838 119.600 -0.068 0.000 2.284 69 M HA 0.286 4.751 4.480 -0.024 0.000 0.351 69 M C 0.926 177.134 176.300 -0.153 0.000 1.443 69 M CA 1.003 56.260 55.300 -0.073 0.000 1.031 69 M CB 0.085 32.663 32.600 -0.038 0.000 1.893 69 M HN 0.227 nan 8.290 nan 0.000 0.456 70 N N 2.836 121.404 118.700 -0.221 0.000 2.348 70 N HA 0.190 4.916 4.740 -0.024 0.000 0.183 70 N C -1.040 174.258 175.510 -0.353 0.000 1.094 70 N CA -0.175 52.577 53.050 -0.497 0.000 0.885 70 N CB 0.974 39.001 38.487 -0.766 0.000 1.065 70 N HN 0.402 nan 8.380 nan 0.000 0.472 71 V N 0.683 120.514 119.914 -0.139 0.000 2.686 71 V HA 0.675 4.780 4.120 -0.024 0.000 0.306 71 V C -1.104 174.990 176.094 0.000 0.000 1.065 71 V CA -1.221 61.059 62.300 -0.033 0.000 0.894 71 V CB 1.735 33.586 31.823 0.048 0.000 1.004 71 V HN 0.083 nan 8.190 nan 0.000 0.424 72 A N 4.788 127.610 122.820 0.003 0.000 2.253 72 A HA 0.706 5.011 4.320 -0.024 0.000 0.316 72 A C -0.012 177.573 177.584 0.002 0.000 1.327 72 A CA -0.483 51.564 52.037 0.018 0.000 0.917 72 A CB 0.338 19.352 19.000 0.025 0.000 1.162 72 A HN 0.820 nan 8.150 nan 0.000 0.535 73 R N 3.122 123.639 120.500 0.028 0.000 2.265 73 R HA 0.519 4.845 4.340 -0.024 0.000 0.319 73 R C -1.614 174.727 176.300 0.070 0.000 1.006 73 R CA -0.560 55.545 56.100 0.008 0.000 0.880 73 R CB 0.436 30.798 30.300 0.103 0.000 1.077 73 R HN 0.525 nan 8.270 nan 0.000 0.454 74 L N 4.048 125.318 121.223 0.078 0.000 2.296 74 L HA 0.316 4.642 4.340 -0.024 0.000 0.286 74 L C -0.142 176.835 176.870 0.179 0.000 1.023 74 L CA -0.489 54.445 54.840 0.156 0.000 0.812 74 L CB 1.363 43.552 42.059 0.218 0.000 1.223 74 L HN 0.559 nan 8.230 nan 0.000 0.421 75 N N 2.445 121.246 118.700 0.169 0.000 2.485 75 N HA 0.170 4.895 4.740 -0.024 0.000 0.243 75 N C 0.004 175.590 175.510 0.126 0.000 0.987 75 N CA -0.210 52.951 53.050 0.184 0.000 0.940 75 N CB 0.370 38.966 38.487 0.181 0.000 1.122 75 N HN 0.337 nan 8.380 nan 0.000 0.509 76 F N 1.457 121.370 119.950 -0.061 0.000 2.725 76 F HA 0.137 4.648 4.527 -0.026 0.000 0.303 76 F C 2.033 177.822 175.800 -0.017 0.000 1.167 76 F CA 0.050 58.007 58.000 -0.073 0.000 1.403 76 F CB -0.026 38.897 39.000 -0.130 0.000 1.077 76 F HN 0.453 nan 8.300 nan 0.000 0.537 77 S N -1.417 114.314 115.700 0.052 0.000 2.402 77 S HA -0.087 4.368 4.470 -0.024 0.000 0.229 77 S C 0.210 174.540 174.600 -0.450 0.000 1.021 77 S CA 1.034 59.125 58.200 -0.182 0.000 0.974 77 S CB -0.282 62.782 63.200 -0.227 0.000 0.800 77 S HN 0.410 nan 8.310 nan 0.000 0.484 78 H N -1.420 117.676 119.070 0.044 0.000 2.865 78 H HA 0.636 5.177 4.556 -0.025 0.000 0.372 78 H C 0.141 175.454 175.328 -0.025 0.000 1.173 78 H CA -0.111 55.925 56.048 -0.019 0.000 1.147 78 H CB 1.761 31.485 29.762 -0.062 0.000 1.805 78 H HN 0.268 nan 8.280 nan 0.000 0.553 79 G N 0.593 109.372 108.800 -0.034 0.000 2.592 79 G HA2 0.126 4.071 3.960 -0.024 0.000 0.685 79 G HA3 0.126 4.071 3.960 -0.024 0.000 0.685 79 G C -0.329 174.475 174.900 -0.161 0.000 1.278 79 G CA -0.634 44.288 45.100 -0.296 0.000 0.822 79 G HN 0.819 nan 8.290 nan 0.000 0.652 80 T N -0.853 113.588 114.554 -0.187 0.000 2.899 80 T HA 0.510 4.846 4.350 -0.024 0.000 0.284 80 T C 1.346 176.066 174.700 0.032 0.000 1.004 80 T CA 0.386 62.455 62.100 -0.052 0.000 1.043 80 T CB 1.316 70.162 68.868 -0.036 0.000 1.013 80 T HN 0.658 nan 8.240 nan 0.000 0.518 81 H N 0.090 119.074 119.070 -0.142 0.000 2.353 81 H HA -0.156 4.385 4.556 -0.024 0.000 0.298 81 H C 2.239 177.507 175.328 -0.100 0.000 1.103 81 H CA 1.835 57.666 56.048 -0.363 0.000 1.293 81 H CB 0.251 29.775 29.762 -0.397 0.000 1.372 81 H HN 0.881 nan 8.280 nan 0.000 0.501 82 E N 0.468 120.749 120.200 0.135 0.000 2.077 82 E HA -0.232 4.103 4.350 -0.024 0.000 0.193 82 E C 2.018 178.680 176.600 0.103 0.000 0.989 82 E CA 1.003 57.484 56.400 0.135 0.000 0.800 82 E CB -0.168 29.591 29.700 0.098 0.000 0.746 82 E HN 0.459 nan 8.360 nan 0.000 0.452 83 Y N 0.930 121.176 120.300 -0.090 0.000 2.097 83 Y HA -0.301 4.233 4.550 -0.025 0.000 0.282 83 Y C 2.341 178.134 175.900 -0.178 0.000 1.152 83 Y CA 2.345 60.334 58.100 -0.184 0.000 1.136 83 Y CB -0.273 37.985 38.460 -0.336 0.000 0.975 83 Y HN 0.224 nan 8.280 nan 0.000 0.498 84 H N -0.598 118.505 119.070 0.055 0.000 2.353 84 H HA -0.080 4.461 4.556 -0.025 0.000 0.300 84 H C 2.370 177.817 175.328 0.198 0.000 1.090 84 H CA 1.213 57.280 56.048 0.031 0.000 1.327 84 H CB -0.844 28.848 29.762 -0.116 0.000 1.383 84 H HN 0.511 nan 8.280 nan 0.000 0.508 85 A N 1.072 124.164 122.820 0.454 0.000 1.908 85 A HA -0.225 4.080 4.320 -0.024 0.000 0.218 85 A C 2.374 180.043 177.584 0.141 0.000 1.181 85 A CA 1.922 54.187 52.037 0.380 0.000 0.627 85 A CB -0.486 18.754 19.000 0.399 0.000 0.818 85 A HN 0.523 nan 8.150 nan 0.000 0.445 86 E N -0.882 119.344 120.200 0.044 0.000 2.106 86 E HA -0.139 4.196 4.350 -0.024 0.000 0.192 86 E C 1.929 178.480 176.600 -0.082 0.000 0.984 86 E CA 1.491 57.867 56.400 -0.040 0.000 0.806 86 E CB -0.110 29.534 29.700 -0.095 0.000 0.750 86 E HN 0.593 nan 8.360 nan 0.000 0.458 87 T N 1.383 115.857 114.554 -0.134 0.000 2.674 87 T HA -0.137 4.198 4.350 -0.024 0.000 0.265 87 T C 1.926 176.625 174.700 -0.003 0.000 1.039 87 T CA 1.383 63.417 62.100 -0.110 0.000 1.150 87 T CB -0.227 68.569 68.868 -0.120 0.000 0.864 87 T HN 0.184 nan 8.240 nan 0.000 0.427 88 I N 0.935 121.540 120.570 0.058 0.000 2.208 88 I HA -0.218 3.937 4.170 -0.024 0.000 0.245 88 I C 2.670 178.808 176.117 0.034 0.000 1.097 88 I CA 1.374 62.711 61.300 0.061 0.000 1.363 88 I CB -0.337 37.711 38.000 0.080 0.000 1.051 88 I HN 0.201 nan 8.210 nan 0.000 0.413 89 K N 0.964 121.379 120.400 0.026 0.000 2.025 89 K HA -0.193 4.112 4.320 -0.024 0.000 0.207 89 K C 1.905 178.511 176.600 0.010 0.000 1.049 89 K CA 1.678 57.974 56.287 0.016 0.000 0.933 89 K CB -0.034 32.474 32.500 0.013 0.000 0.714 89 K HN 0.241 nan 8.250 nan 0.000 0.438 90 N N 0.580 119.277 118.700 -0.004 0.000 2.166 90 N HA -0.136 4.590 4.740 -0.024 0.000 0.186 90 N C 1.740 177.259 175.510 0.015 0.000 1.019 90 N CA 1.019 54.065 53.050 -0.006 0.000 0.856 90 N CB -0.340 38.130 38.487 -0.029 0.000 0.993 90 N HN 0.003 nan 8.380 nan 0.000 0.426 91 V N 1.014 120.943 119.914 0.024 0.000 2.427 91 V HA -0.160 3.945 4.120 -0.024 0.000 0.248 91 V C 2.229 178.360 176.094 0.062 0.000 1.051 91 V CA 1.452 63.778 62.300 0.044 0.000 1.048 91 V CB -0.337 31.512 31.823 0.044 0.000 0.666 91 V HN 0.237 nan 8.190 nan 0.000 0.456 92 R N -0.355 120.178 120.500 0.055 0.000 2.092 92 R HA -0.103 4.222 4.340 -0.024 0.000 0.231 92 R C 2.427 178.768 176.300 0.069 0.000 1.119 92 R CA 1.813 57.955 56.100 0.070 0.000 0.970 92 R CB -0.638 29.693 30.300 0.052 0.000 0.864 92 R HN 0.495 nan 8.270 nan 0.000 0.440 93 T N 0.776 115.354 114.554 0.039 0.000 2.708 93 T HA -0.163 4.173 4.350 -0.024 0.000 0.266 93 T C 1.957 176.665 174.700 0.014 0.000 1.037 93 T CA 1.505 63.616 62.100 0.018 0.000 1.146 93 T CB -0.309 68.558 68.868 -0.001 0.000 0.865 93 T HN 0.376 nan 8.240 nan 0.000 0.435 94 A N 1.342 124.182 122.820 0.032 0.000 1.902 94 A HA -0.133 4.173 4.320 -0.024 0.000 0.217 94 A C 2.566 180.236 177.584 0.144 0.000 1.181 94 A CA 2.133 54.197 52.037 0.045 0.000 0.623 94 A CB -1.278 17.774 19.000 0.086 0.000 0.818 94 A HN 0.492 nan 8.150 nan 0.000 0.443 95 T N 0.106 114.781 114.554 0.201 0.000 2.674 95 T HA -0.100 4.235 4.350 -0.024 0.000 0.265 95 T C 1.648 176.606 174.700 0.430 0.000 1.039 95 T CA 1.512 63.806 62.100 0.323 0.000 1.150 95 T CB -0.237 68.771 68.868 0.233 0.000 0.864 95 T HN 0.445 nan 8.240 nan 0.000 0.427 96 E N 1.567 121.924 120.200 0.262 0.000 2.427 96 E HA -0.001 4.334 4.350 -0.024 0.000 0.196 96 E C 2.402 179.053 176.600 0.086 0.000 1.028 96 E CA 0.513 57.033 56.400 0.200 0.000 0.864 96 E CB -0.469 29.285 29.700 0.090 0.000 0.813 96 E HN 0.648 nan 8.360 nan 0.000 0.514 97 S N -0.337 115.342 115.700 -0.035 0.000 2.507 97 S HA -0.076 4.379 4.470 -0.024 0.000 0.235 97 S C 1.303 175.712 174.600 -0.319 0.000 0.988 97 S CA 0.407 58.470 58.200 -0.229 0.000 0.944 97 S CB -0.409 62.552 63.200 -0.397 0.000 0.762 97 S HN 0.128 nan 8.310 nan 0.000 0.526 98 F N 0.908 120.949 119.950 0.151 0.000 2.695 98 F HA 0.591 5.107 4.527 -0.019 0.000 0.303 98 F C 2.173 178.123 175.800 0.250 0.000 1.091 98 F CA -0.273 57.837 58.000 0.184 0.000 1.300 98 F CB -0.244 38.870 39.000 0.189 0.000 1.071 98 F HN 0.273 nan 8.300 nan 0.000 0.578 99 A N 0.025 123.015 122.820 0.283 0.000 2.119 99 A HA -0.097 4.208 4.320 -0.024 0.000 0.217 99 A C 2.280 179.862 177.584 -0.003 0.000 1.153 99 A CA 1.457 53.491 52.037 -0.004 0.000 0.692 99 A CB -0.843 18.040 19.000 -0.195 0.000 0.799 99 A HN 0.341 nan 8.150 nan 0.000 0.458 100 S N -0.235 115.494 115.700 0.050 0.000 2.400 100 S HA -0.133 4.323 4.470 -0.024 0.000 0.232 100 S C 0.678 175.311 174.600 0.054 0.000 1.025 100 S CA 1.081 59.300 58.200 0.031 0.000 0.993 100 S CB -0.262 62.956 63.200 0.029 0.000 0.808 100 S HN 0.531 nan 8.310 nan 0.000 0.478 101 D N 1.949 122.414 120.400 0.108 0.000 2.464 101 D HA 0.409 5.034 4.640 -0.024 0.000 0.243 101 D C -2.256 174.154 176.300 0.183 0.000 1.104 101 D CA -2.702 51.372 54.000 0.123 0.000 0.883 101 D CB 1.635 42.505 40.800 0.117 0.000 1.050 101 D HN -0.053 nan 8.370 nan 0.000 0.524 102 P HA -0.007 nan 4.420 nan 0.000 0.222 102 P C 1.596 179.141 177.300 0.408 0.000 1.147 102 P CA 0.602 63.876 63.100 0.290 0.000 0.790 102 P CB 0.399 32.221 31.700 0.202 0.000 0.780 103 I N -1.323 119.420 120.570 0.288 0.000 2.315 103 I HA -0.176 3.980 4.170 -0.024 0.000 0.248 103 I C 1.951 178.071 176.117 0.005 0.000 1.117 103 I CA 1.357 62.710 61.300 0.088 0.000 1.404 103 I CB -0.351 37.668 38.000 0.033 0.000 1.071 103 I HN -0.083 nan 8.210 nan 0.000 0.419 104 L N -1.113 120.153 121.223 0.071 0.000 2.590 104 L HA 0.056 4.381 4.340 -0.024 0.000 0.227 104 L C 0.657 177.576 176.870 0.081 0.000 1.099 104 L CA -0.332 54.523 54.840 0.026 0.000 0.872 104 L CB -0.290 41.782 42.059 0.023 0.000 1.088 104 L HN 0.142 nan 8.230 nan 0.000 0.479 105 Y N 3.035 123.380 120.300 0.075 0.000 2.805 105 Y HA -0.043 4.495 4.550 -0.020 0.000 0.331 105 Y C 0.421 176.365 175.900 0.074 0.000 1.241 105 Y CA -0.039 58.124 58.100 0.105 0.000 1.546 105 Y CB 0.164 38.716 38.460 0.153 0.000 1.248 105 Y HN 0.016 nan 8.280 nan 0.000 0.559 106 R N 8.150 128.336 120.500 -0.524 0.000 2.265 106 R HA 0.341 4.666 4.340 -0.024 0.000 0.328 106 R C -2.493 173.432 176.300 -0.624 0.000 0.969 106 R CA -1.889 53.967 56.100 -0.406 0.000 0.832 106 R CB 0.807 30.948 30.300 -0.264 0.000 1.139 106 R HN 0.494 nan 8.270 nan 0.000 0.457 107 P HA 0.034 nan 4.420 nan 0.000 0.269 107 P C -0.853 176.512 177.300 0.108 0.000 1.215 107 P CA -0.214 62.824 63.100 -0.104 0.000 0.780 107 P CB 0.783 32.550 31.700 0.111 0.000 0.898 108 V N 1.619 121.580 119.914 0.077 0.000 2.623 108 V HA 0.607 4.712 4.120 -0.024 0.000 0.304 108 V C 0.198 176.349 176.094 0.095 0.000 1.054 108 V CA -0.793 61.528 62.300 0.036 0.000 0.882 108 V CB 1.553 33.374 31.823 -0.003 0.000 1.002 108 V HN 0.703 nan 8.190 nan 0.000 0.424 109 A N 4.364 127.246 122.820 0.103 0.000 2.252 109 A HA 0.902 5.207 4.320 -0.024 0.000 0.305 109 A C -0.584 177.022 177.584 0.037 0.000 1.097 109 A CA -0.542 51.554 52.037 0.097 0.000 0.849 109 A CB 1.327 20.409 19.000 0.136 0.000 1.142 109 A HN 0.781 nan 8.150 nan 0.000 0.499 110 V N 0.407 120.328 119.914 0.011 0.000 2.443 110 V HA 0.620 4.725 4.120 -0.024 0.000 0.293 110 V C 0.096 176.131 176.094 -0.099 0.000 1.021 110 V CA -0.205 62.080 62.300 -0.025 0.000 0.848 110 V CB 1.093 32.913 31.823 -0.006 0.000 0.998 110 V HN 1.200 nan 8.190 nan 0.000 0.424 111 A N 5.392 128.099 122.820 -0.189 0.000 2.303 111 A HA 0.832 5.138 4.320 -0.024 0.000 0.320 111 A C -0.860 176.503 177.584 -0.367 0.000 1.192 111 A CA -0.507 51.259 52.037 -0.452 0.000 0.821 111 A CB 1.149 19.580 19.000 -0.949 0.000 1.188 111 A HN 0.923 nan 8.150 nan 0.000 0.492 112 L N 2.795 123.816 121.223 -0.337 0.000 2.264 112 L HA 0.418 4.743 4.340 -0.024 0.000 0.289 112 L C -0.911 175.833 176.870 -0.210 0.000 1.044 112 L CA -0.469 54.234 54.840 -0.229 0.000 0.807 112 L CB 0.856 42.720 42.059 -0.325 0.000 1.192 112 L HN 0.692 nan 8.230 nan 0.000 0.425 113 D N 4.052 124.434 120.400 -0.030 0.000 2.392 113 D HA 0.190 4.816 4.640 -0.024 0.000 0.228 113 D C -0.244 176.131 176.300 0.125 0.000 1.074 113 D CA -0.203 53.856 54.000 0.099 0.000 0.838 113 D CB 1.521 42.443 40.800 0.203 0.000 1.067 113 D HN 0.609 nan 8.370 nan 0.000 0.511 114 T N 0.886 115.488 114.554 0.080 0.000 2.860 114 T HA 0.135 4.471 4.350 -0.024 0.000 0.299 114 T C 1.332 176.088 174.700 0.093 0.000 1.045 114 T CA -0.476 61.660 62.100 0.060 0.000 1.071 114 T CB 2.066 70.948 68.868 0.023 0.000 0.985 114 T HN 0.402 nan 8.240 nan 0.000 0.537 115 K N 1.764 122.215 120.400 0.085 0.000 2.002 115 K HA 0.181 4.486 4.320 -0.024 0.000 0.209 115 K C 1.201 177.811 176.600 0.016 0.000 1.048 115 K CA 1.314 57.622 56.287 0.035 0.000 0.930 115 K CB -1.029 31.479 32.500 0.013 0.000 0.714 115 K HN 1.184 nan 8.250 nan 0.000 0.438 116 G N 0.193 109.006 108.800 0.022 0.000 2.728 116 G HA2 -0.179 3.766 3.960 -0.024 0.000 0.294 116 G HA3 -0.179 3.766 3.960 -0.024 0.000 0.294 116 G C -2.756 172.128 174.900 -0.027 0.000 1.342 116 G CA -0.504 44.610 45.100 0.024 0.000 0.866 116 G HN 0.240 nan 8.290 nan 0.000 0.534 117 P HA 0.465 nan 4.420 nan 0.000 0.276 117 P C -0.339 176.784 177.300 -0.294 0.000 1.230 117 P CA 0.190 63.222 63.100 -0.115 0.000 0.776 117 P CB 1.098 32.782 31.700 -0.028 0.000 0.888 118 E N 1.565 121.614 120.200 -0.252 0.000 2.393 118 E HA 0.547 4.883 4.350 -0.024 0.000 0.273 118 E C -0.675 175.781 176.600 -0.240 0.000 0.918 118 E CA -0.832 55.401 56.400 -0.277 0.000 0.773 118 E CB 2.033 31.630 29.700 -0.172 0.000 1.275 118 E HN 0.312 nan 8.360 nan 0.000 0.451 119 I N 1.786 122.223 120.570 -0.223 0.000 2.404 119 I HA 0.467 4.623 4.170 -0.024 0.000 0.293 119 I C -0.283 175.788 176.117 -0.077 0.000 0.992 119 I CA -0.887 60.327 61.300 -0.143 0.000 1.149 119 I CB 1.059 38.981 38.000 -0.131 0.000 1.315 119 I HN 0.147 nan 8.210 nan 0.000 0.446 120 R N 2.933 123.407 120.500 -0.042 0.000 2.750 120 R HA 0.554 4.879 4.340 -0.024 0.000 0.281 120 R C -0.351 175.970 176.300 0.036 0.000 0.972 120 R CA -0.717 55.389 56.100 0.010 0.000 0.912 120 R CB 2.202 32.531 30.300 0.049 0.000 1.187 120 R HN 0.774 nan 8.270 nan 0.000 0.464 121 T N -1.782 112.822 114.554 0.084 0.000 2.810 121 T HA 0.563 4.898 4.350 -0.024 0.000 0.277 121 T C 0.847 175.722 174.700 0.292 0.000 0.973 121 T CA -0.536 61.651 62.100 0.145 0.000 0.949 121 T CB 1.206 70.139 68.868 0.108 0.000 1.075 121 T HN 0.519 nan 8.240 nan 0.000 0.537 143 T N 4.838 119.407 114.554 0.025 0.000 2.847 143 T HA 0.797 5.132 4.350 -0.024 0.000 0.279 143 T C -0.227 174.445 174.700 -0.048 0.000 0.984 143 T CA 0.094 62.217 62.100 0.039 0.000 0.988 143 T CB 0.968 69.917 68.868 0.134 0.000 1.040 143 T HN 0.347 nan 8.240 nan 0.000 0.528 153 D N 1.505 121.932 120.400 0.045 0.000 2.921 153 D HA 0.480 5.105 4.640 -0.024 0.000 0.329 153 D C 0.820 177.140 176.300 0.033 0.000 1.293 153 D CA 0.264 54.283 54.000 0.033 0.000 0.964 153 D CB 0.539 41.354 40.800 0.024 0.000 1.435 153 D HN 0.358 nan 8.370 nan 0.000 0.548 154 E N -0.743 119.472 120.200 0.026 0.000 2.160 154 E HA -0.177 4.158 4.350 -0.024 0.000 0.195 154 E C 1.805 178.420 176.600 0.025 0.000 0.991 154 E CA 2.552 58.967 56.400 0.024 0.000 0.810 154 E CB -1.787 27.925 29.700 0.019 0.000 0.742 154 E HN 0.636 nan 8.360 nan 0.000 0.466 155 N N -0.160 118.555 118.700 0.025 0.000 2.093 155 N HA 0.287 5.012 4.740 -0.024 0.000 0.191 155 N C 1.221 176.750 175.510 0.033 0.000 1.062 155 N CA 1.197 54.263 53.050 0.025 0.000 0.854 155 N CB 0.030 38.530 38.487 0.023 0.000 1.043 155 N HN 0.574 nan 8.380 nan 0.000 0.438 156 I N -0.138 120.457 120.570 0.041 0.000 2.493 156 I HA 0.607 4.763 4.170 -0.024 0.000 0.298 156 I C -1.489 174.673 176.117 0.076 0.000 0.998 156 I CA -0.755 60.578 61.300 0.055 0.000 1.137 156 I CB 1.871 39.906 38.000 0.060 0.000 1.310 156 I HN 0.446 nan 8.210 nan 0.000 0.445 157 L N 7.873 129.148 121.223 0.087 0.000 2.386 157 L HA 0.520 4.845 4.340 -0.024 0.000 0.271 157 L C -1.799 175.170 176.870 0.164 0.000 0.993 157 L CA -0.189 54.721 54.840 0.116 0.000 0.819 157 L CB 1.727 43.833 42.059 0.077 0.000 1.294 157 L HN 0.707 nan 8.230 nan 0.000 0.414 158 W N 6.418 127.725 121.300 0.012 0.000 2.520 158 W HA 0.732 5.378 4.660 -0.024 0.000 0.323 158 W C -1.732 174.798 176.519 0.019 0.000 1.062 158 W CA -0.555 56.797 57.345 0.012 0.000 1.215 158 W CB 1.149 30.615 29.460 0.010 0.000 1.340 158 W HN 0.420 nan 8.180 nan 0.000 0.516 159 L N 5.685 126.436 121.223 -0.787 0.000 2.370 159 L HA 0.291 4.616 4.340 -0.024 0.000 0.266 159 L C 0.706 176.797 176.870 -1.299 0.000 1.002 159 L CA -0.876 53.518 54.840 -0.743 0.000 0.818 159 L CB 2.160 44.019 42.059 -0.332 0.000 1.325 159 L HN 0.566 nan 8.230 nan 0.000 0.418 160 D N -0.372 119.538 120.400 -0.818 0.000 2.347 160 D HA -0.148 4.477 4.640 -0.024 0.000 0.215 160 D C 0.350 176.539 176.300 -0.184 0.000 0.976 160 D CA 0.482 54.163 54.000 -0.531 0.000 0.884 160 D CB -0.101 40.642 40.800 -0.094 0.000 0.915 160 D HN 0.421 nan 8.370 nan 0.000 0.526 161 Y N 1.542 121.667 120.300 -0.292 0.000 2.452 161 Y HA 0.182 4.717 4.550 -0.024 0.000 0.348 161 Y C 1.033 176.829 175.900 -0.174 0.000 0.985 161 Y CA -0.693 57.302 58.100 -0.175 0.000 1.214 161 Y CB 0.754 39.132 38.460 -0.137 0.000 1.136 161 Y HN -0.282 nan 8.280 nan 0.000 0.523 162 K N 2.936 123.206 120.400 -0.217 0.000 2.211 162 K HA -0.008 4.297 4.320 -0.024 0.000 0.201 162 K C 0.499 176.860 176.600 -0.398 0.000 1.052 162 K CA 0.399 56.529 56.287 -0.262 0.000 0.973 162 K CB 0.211 32.647 32.500 -0.107 0.000 0.766 162 K HN 0.577 nan 8.250 nan 0.000 0.466 163 N N 1.650 119.986 118.700 -0.607 0.000 2.362 163 N HA 0.040 4.765 4.740 -0.024 0.000 0.211 163 N C 1.076 176.131 175.510 -0.759 0.000 1.170 163 N CA 0.166 52.893 53.050 -0.539 0.000 0.828 163 N CB 0.059 38.391 38.487 -0.257 0.000 1.034 163 N HN 0.224 nan 8.380 nan 0.000 0.475 164 I N -0.608 119.415 120.570 -0.912 0.000 2.315 164 I HA -0.254 3.901 4.170 -0.024 0.000 0.248 164 I C 1.277 177.249 176.117 -0.243 0.000 1.117 164 I CA 0.949 61.907 61.300 -0.570 0.000 1.404 164 I CB 0.165 37.956 38.000 -0.348 0.000 1.071 164 I HN 0.135 nan 8.210 nan 0.000 0.419 165 C N 1.509 120.680 119.300 -0.214 0.000 2.432 165 C HA -0.103 4.343 4.460 -0.024 0.000 0.280 165 C C 3.078 178.010 174.990 -0.096 0.000 1.353 165 C CA 1.417 60.360 59.018 -0.125 0.000 1.766 165 C CB -1.426 26.250 27.740 -0.107 0.000 1.924 165 C HN 0.610 nan 8.230 nan 0.000 0.509 166 K N -0.202 120.131 120.400 -0.112 0.000 2.228 166 K HA 0.309 4.615 4.320 -0.024 0.000 0.202 166 K C 1.755 178.331 176.600 -0.041 0.000 1.051 166 K CA 1.467 57.713 56.287 -0.069 0.000 0.960 166 K CB -0.984 31.476 32.500 -0.068 0.000 0.743 166 K HN 0.512 nan 8.250 nan 0.000 0.458 167 V N -0.255 119.636 119.914 -0.039 0.000 3.354 167 V HA 0.570 4.675 4.120 -0.024 0.000 0.258 167 V C 1.497 177.595 176.094 0.006 0.000 1.159 167 V CA 1.130 63.441 62.300 0.017 0.000 1.125 167 V CB -0.450 31.437 31.823 0.107 0.000 0.774 167 V HN 0.468 nan 8.190 nan 0.000 0.464 168 V N -0.466 119.437 119.914 -0.019 0.000 3.211 168 V HA 0.984 5.089 4.120 -0.024 0.000 0.319 168 V C -0.097 175.980 176.094 -0.029 0.000 1.096 168 V CA -0.157 62.127 62.300 -0.025 0.000 1.029 168 V CB 1.238 33.041 31.823 -0.033 0.000 1.137 168 V HN 0.717 nan 8.190 nan 0.000 0.453 169 E N 0.051 120.233 120.200 -0.030 0.000 2.429 169 E HA 0.838 5.174 4.350 -0.024 0.000 0.276 169 E C -0.398 176.186 176.600 -0.026 0.000 0.953 169 E CA -0.376 56.008 56.400 -0.027 0.000 0.787 169 E CB 0.978 30.663 29.700 -0.025 0.000 1.307 169 E HN 2.525 nan 8.360 nan 0.000 0.458 170 V N 0.067 119.968 119.914 -0.022 0.000 2.617 170 V HA 0.456 4.562 4.120 -0.024 0.000 0.304 170 V C 1.774 177.857 176.094 -0.018 0.000 1.040 170 V CA 1.903 64.192 62.300 -0.018 0.000 1.149 170 V CB -0.181 31.633 31.823 -0.014 0.000 0.914 170 V HN 2.350 nan 8.190 nan 0.000 0.487 171 G N 2.415 111.205 108.800 -0.017 0.000 2.241 171 G HA2 0.042 3.987 3.960 -0.024 0.000 0.244 171 G HA3 0.042 3.987 3.960 -0.024 0.000 0.244 171 G C 0.776 175.661 174.900 -0.025 0.000 0.998 171 G CA 0.655 45.745 45.100 -0.016 0.000 0.621 171 G HN 2.547 nan 8.290 nan 0.000 0.519 172 S N 0.305 115.983 115.700 -0.035 0.000 2.572 172 S HA 0.735 5.190 4.470 -0.024 0.000 0.279 172 S C 0.423 174.982 174.600 -0.067 0.000 1.341 172 S CA 1.580 59.746 58.200 -0.056 0.000 1.043 172 S CB 0.315 63.481 63.200 -0.056 0.000 0.887 172 S HN 1.807 nan 8.310 nan 0.000 0.516 173 K N 1.790 122.121 120.400 -0.115 0.000 2.130 173 K HA 0.786 5.091 4.320 -0.024 0.000 0.268 173 K C -0.646 175.792 176.600 -0.270 0.000 0.983 173 K CA -0.410 55.782 56.287 -0.158 0.000 0.893 173 K CB 0.472 32.861 32.500 -0.184 0.000 1.066 173 K HN 0.703 nan 8.250 nan 0.000 0.450 174 I N 2.466 122.924 120.570 -0.186 0.000 2.478 174 I HA 0.355 4.510 4.170 -0.024 0.000 0.287 174 I C -0.952 175.186 176.117 0.035 0.000 1.042 174 I CA -0.931 60.282 61.300 -0.144 0.000 1.067 174 I CB 1.662 39.639 38.000 -0.039 0.000 1.233 174 I HN 0.728 nan 8.210 nan 0.000 0.431 175 Y N 4.890 125.196 120.300 0.010 0.000 2.387 175 Y HA 0.701 5.236 4.550 -0.025 0.000 0.336 175 Y C -0.061 175.842 175.900 0.006 0.000 1.067 175 Y CA -1.305 56.800 58.100 0.009 0.000 1.114 175 Y CB 2.341 40.808 38.460 0.011 0.000 1.208 175 Y HN 0.160 nan 8.280 nan 0.000 0.458 176 V N 1.579 121.598 119.914 0.175 0.000 2.735 176 V HA 0.186 4.292 4.120 -0.024 0.000 0.310 176 V C -0.676 175.457 176.094 0.065 0.000 1.061 176 V CA -0.998 61.358 62.300 0.094 0.000 0.913 176 V CB 1.677 33.543 31.823 0.071 0.000 1.005 176 V HN 0.902 nan 8.190 nan 0.000 0.428 177 D N 3.542 123.971 120.400 0.049 0.000 3.038 177 D HA -0.169 4.457 4.640 -0.024 0.000 0.229 177 D C 0.225 176.543 176.300 0.031 0.000 1.182 177 D CA 1.079 55.100 54.000 0.036 0.000 0.852 177 D CB -0.806 40.012 40.800 0.030 0.000 0.932 177 D HN 0.864 nan 8.370 nan 0.000 0.406 178 D N 0.832 121.254 120.400 0.037 0.000 2.686 178 D HA -0.136 4.489 4.640 -0.024 0.000 0.235 178 D C 1.275 177.584 176.300 0.015 0.000 1.160 178 D CA 2.386 56.407 54.000 0.034 0.000 0.645 178 D CB -1.429 39.386 40.800 0.026 0.000 1.039 178 D HN 1.093 nan 8.370 nan 0.000 0.423 179 G N -1.236 107.579 108.800 0.024 0.000 2.153 179 G HA2 -0.377 3.568 3.960 -0.024 0.000 0.252 179 G HA3 -0.377 3.568 3.960 -0.024 0.000 0.252 179 G C 0.952 175.766 174.900 -0.142 0.000 0.994 179 G CA 0.669 45.706 45.100 -0.106 0.000 0.698 179 G HN 0.528 nan 8.290 nan 0.000 0.521 180 L N -0.148 121.043 121.223 -0.052 0.000 2.044 180 L HA 0.424 4.749 4.340 -0.024 0.000 0.205 180 L C 1.511 178.355 176.870 -0.042 0.000 1.075 180 L CA 1.597 56.411 54.840 -0.043 0.000 0.747 180 L CB 0.035 42.088 42.059 -0.011 0.000 0.903 180 L HN 0.400 nan 8.230 nan 0.000 0.435 181 I N -0.731 119.834 120.570 -0.008 0.000 2.460 181 I HA 0.254 4.409 4.170 -0.024 0.000 0.298 181 I C -0.112 176.040 176.117 0.058 0.000 0.989 181 I CA -0.351 60.960 61.300 0.018 0.000 1.173 181 I CB 1.663 39.687 38.000 0.040 0.000 1.338 181 I HN -0.048 nan 8.210 nan 0.000 0.456 182 S N 6.361 122.103 115.700 0.070 0.000 2.513 182 S HA 0.801 5.256 4.470 -0.024 0.000 0.299 182 S C -0.971 173.717 174.600 0.146 0.000 1.087 182 S CA -0.531 57.781 58.200 0.187 0.000 1.012 182 S CB 0.928 64.199 63.200 0.119 0.000 1.044 182 S HN 0.452 nan 8.310 nan 0.000 0.485 183 L N 3.361 124.680 121.223 0.161 0.000 2.431 183 L HA 0.568 4.894 4.340 -0.024 0.000 0.266 183 L C -0.589 176.313 176.870 0.053 0.000 0.978 183 L CA -0.539 54.349 54.840 0.081 0.000 0.822 183 L CB 2.283 44.376 42.059 0.057 0.000 1.310 183 L HN 0.617 nan 8.230 nan 0.000 0.409 184 Q N 2.188 122.008 119.800 0.034 0.000 2.333 184 Q HA 0.441 4.767 4.340 -0.024 0.000 0.268 184 Q C -1.357 174.645 176.000 0.004 0.000 1.007 184 Q CA -0.699 55.112 55.803 0.015 0.000 0.810 184 Q CB 2.376 31.125 28.738 0.020 0.000 1.264 184 Q HN 0.463 nan 8.270 nan 0.000 0.452 185 V N 4.131 124.040 119.914 -0.008 0.000 2.485 185 V HA 0.110 4.216 4.120 -0.024 0.000 0.287 185 V C 1.181 177.270 176.094 -0.008 0.000 1.022 185 V CA 1.226 63.519 62.300 -0.010 0.000 1.067 185 V CB 0.512 32.323 31.823 -0.020 0.000 0.967 185 V HN 0.963 nan 8.190 nan 0.000 0.479 186 K N 2.864 123.261 120.400 -0.005 0.000 2.308 186 K HA 0.560 4.865 4.320 -0.024 0.000 0.197 186 K C 0.821 177.417 176.600 -0.006 0.000 1.049 186 K CA 1.237 57.522 56.287 -0.004 0.000 0.991 186 K CB 0.115 32.615 32.500 0.000 0.000 0.836 186 K HN 1.050 nan 8.250 nan 0.000 0.500 187 Q N -0.450 119.345 119.800 -0.008 0.000 2.295 187 Q HA 0.611 4.936 4.340 -0.024 0.000 0.268 187 Q C -0.564 175.428 176.000 -0.015 0.000 1.010 187 Q CA -0.358 55.439 55.803 -0.010 0.000 0.856 187 Q CB 0.532 29.265 28.738 -0.007 0.000 1.349 187 Q HN 0.943 nan 8.270 nan 0.000 0.412 188 K N 0.000 120.390 120.400 -0.018 0.000 2.138 188 K HA 0.963 5.268 4.320 -0.024 0.000 0.263 188 K C 0.577 177.163 176.600 -0.023 0.000 0.965 188 K CA 0.011 56.283 56.287 -0.025 0.000 0.868 188 K CB 1.727 34.210 32.500 -0.029 0.000 1.083 188 K HN 1.783 nan 8.250 nan 0.000 0.443 189 G N -0.909 107.875 108.800 -0.027 0.000 3.247 189 G HA2 0.571 4.516 3.960 -0.024 0.000 0.226 189 G HA3 0.571 4.516 3.960 -0.024 0.000 0.226 189 G C 1.066 175.948 174.900 -0.029 0.000 1.220 189 G CA 0.477 45.563 45.100 -0.023 0.000 0.875 189 G HN 1.027 nan 8.290 nan 0.000 0.606 190 A N -1.303 121.502 122.820 -0.024 0.000 1.826 190 A HA 0.372 4.677 4.320 -0.024 0.000 0.214 190 A C 1.747 179.308 177.584 -0.038 0.000 1.212 190 A CA 2.461 54.482 52.037 -0.027 0.000 0.605 190 A CB -0.820 18.170 19.000 -0.017 0.000 0.861 190 A HN 1.219 nan 8.150 nan 0.000 0.447 191 D N -2.890 117.492 120.400 -0.031 0.000 2.696 191 D HA 0.496 5.122 4.640 -0.024 0.000 0.269 191 D C -0.413 175.866 176.300 -0.036 0.000 1.319 191 D CA 0.288 54.264 54.000 -0.040 0.000 0.826 191 D CB -0.458 40.330 40.800 -0.020 0.000 1.086 191 D HN 0.974 nan 8.370 nan 0.000 0.481 192 F N 0.123 120.053 119.950 -0.034 0.000 2.578 192 F HA 0.823 5.336 4.527 -0.024 0.000 0.311 192 F C -1.379 174.403 175.800 -0.030 0.000 1.094 192 F CA -1.419 56.567 58.000 -0.024 0.000 0.923 192 F CB 1.429 40.424 39.000 -0.008 0.000 1.230 192 F HN 0.123 nan 8.300 nan 0.000 0.450 193 L N 3.747 124.954 121.223 -0.028 0.000 2.362 193 L HA 0.820 5.146 4.340 -0.024 0.000 0.275 193 L C 0.084 176.947 176.870 -0.011 0.000 0.998 193 L CA -1.261 53.564 54.840 -0.025 0.000 0.820 193 L CB 1.538 43.577 42.059 -0.033 0.000 1.270 193 L HN 0.989 nan 8.230 nan 0.000 0.415 194 V N 1.492 121.401 119.914 -0.008 0.000 2.370 194 V HA 0.738 4.844 4.120 -0.024 0.000 0.283 194 V C 0.263 176.357 176.094 -0.000 0.000 1.023 194 V CA -0.273 62.026 62.300 -0.001 0.000 0.857 194 V CB 1.548 33.371 31.823 -0.000 0.000 0.985 194 V HN 0.716 nan 8.190 nan 0.000 0.443 195 T N 1.562 116.119 114.554 0.005 0.000 2.924 195 T HA 0.880 5.216 4.350 -0.024 0.000 0.291 195 T C -0.261 174.446 174.700 0.013 0.000 1.045 195 T CA 0.197 62.302 62.100 0.008 0.000 1.015 195 T CB 1.678 70.554 68.868 0.012 0.000 1.103 195 T HN 1.653 nan 8.240 nan 0.000 0.496 196 E N 1.079 121.288 120.200 0.015 0.000 2.158 196 E HA 0.607 4.942 4.350 -0.024 0.000 0.271 196 E C -0.298 176.317 176.600 0.024 0.000 0.911 196 E CA -1.052 55.358 56.400 0.017 0.000 0.767 196 E CB 1.337 31.046 29.700 0.014 0.000 1.120 196 E HN 0.809 nan 8.360 nan 0.000 0.405 197 V N 3.612 123.541 119.914 0.025 0.000 2.572 197 V HA 0.068 4.174 4.120 -0.024 0.000 0.291 197 V C 1.034 177.145 176.094 0.029 0.000 1.039 197 V CA 0.423 62.741 62.300 0.031 0.000 1.055 197 V CB 0.852 32.691 31.823 0.027 0.000 0.969 197 V HN 0.992 nan 8.190 nan 0.000 0.482 198 E N 3.109 123.332 120.200 0.038 0.000 2.065 198 E HA 0.093 4.428 4.350 -0.024 0.000 0.191 198 E C 0.954 177.566 176.600 0.020 0.000 0.960 198 E CA 0.961 57.380 56.400 0.032 0.000 0.824 198 E CB 0.120 29.848 29.700 0.047 0.000 0.793 198 E HN 0.814 nan 8.360 nan 0.000 0.459 199 N N 0.800 119.510 118.700 0.017 0.000 2.392 199 N HA 0.461 5.186 4.740 -0.024 0.000 0.283 199 N C -0.074 175.439 175.510 0.006 0.000 1.003 199 N CA -0.031 53.020 53.050 0.000 0.000 0.892 199 N CB 1.557 40.029 38.487 -0.024 0.000 1.193 199 N HN 0.173 nan 8.380 nan 0.000 0.487 200 G N -0.718 108.085 108.800 0.005 0.000 2.773 200 G HA2 0.900 4.845 3.960 -0.024 0.000 0.186 200 G HA3 0.900 4.845 3.960 -0.024 0.000 0.186 200 G C 0.721 175.623 174.900 0.004 0.000 1.411 200 G CA 0.053 45.158 45.100 0.009 0.000 1.054 200 G HN 1.933 nan 8.290 nan 0.000 0.579 205 S N -0.020 115.702 115.700 0.036 0.000 2.525 205 S HA 0.596 5.052 4.470 -0.024 0.000 0.290 205 S C 0.809 175.440 174.600 0.053 0.000 1.152 205 S CA 0.693 58.920 58.200 0.045 0.000 1.072 205 S CB 1.293 64.512 63.200 0.032 0.000 1.027 205 S HN 2.150 nan 8.310 nan 0.000 0.500 206 K N 0.121 120.566 120.400 0.074 0.000 3.160 206 K HA -0.175 4.131 4.320 -0.024 0.000 0.280 206 K C -0.171 176.466 176.600 0.061 0.000 1.154 206 K CA 1.382 57.715 56.287 0.077 0.000 0.822 206 K CB -2.514 30.023 32.500 0.061 0.000 1.239 206 K HN 0.456 nan 8.250 nan 0.000 0.489 207 K N -0.052 120.383 120.400 0.058 0.000 2.154 207 K HA 0.524 4.829 4.320 -0.024 0.000 0.264 207 K C 1.080 177.699 176.600 0.032 0.000 1.008 207 K CA -0.054 56.259 56.287 0.043 0.000 0.937 207 K CB 1.089 33.614 32.500 0.043 0.000 1.002 207 K HN 0.595 nan 8.250 nan 0.000 0.469 208 G N 0.519 109.331 108.800 0.021 0.000 2.406 208 G HA2 0.368 4.313 3.960 -0.024 0.000 0.251 208 G HA3 0.368 4.313 3.960 -0.024 0.000 0.251 208 G C -0.537 174.368 174.900 0.008 0.000 1.271 208 G CA -0.449 44.650 45.100 -0.002 0.000 0.859 208 G HN 0.224 nan 8.290 nan 0.000 0.540 209 V N 2.780 122.684 119.914 -0.016 0.000 2.513 209 V HA 0.372 4.477 4.120 -0.024 0.000 0.299 209 V C -0.375 175.706 176.094 -0.023 0.000 1.035 209 V CA -1.035 61.266 62.300 0.002 0.000 0.889 209 V CB 1.852 33.672 31.823 -0.006 0.000 0.988 209 V HN 0.765 nan 8.190 nan 0.000 0.440 210 N N 2.026 120.742 118.700 0.026 0.000 2.314 210 N HA 0.775 5.501 4.740 -0.024 0.000 0.304 210 N C -0.475 174.993 175.510 -0.070 0.000 1.073 210 N CA -0.438 52.618 53.050 0.010 0.000 0.822 210 N CB 1.875 40.428 38.487 0.110 0.000 1.280 210 N HN 0.728 nan 8.380 nan 0.000 0.489 211 L N 0.990 122.173 121.223 -0.067 0.000 2.502 211 L HA 0.641 4.967 4.340 -0.024 0.000 0.247 211 L C -2.263 174.532 176.870 -0.125 0.000 1.180 211 L CA -1.793 52.980 54.840 -0.112 0.000 0.956 211 L CB -0.144 41.910 42.059 -0.008 0.000 1.282 211 L HN 0.424 nan 8.230 nan 0.000 0.470 212 P HA 0.203 nan 4.420 nan 0.000 0.262 212 P C 1.095 178.306 177.300 -0.148 0.000 1.182 212 P CA 1.833 64.824 63.100 -0.182 0.000 0.761 212 P CB 1.062 32.581 31.700 -0.302 0.000 0.795 213 G N 1.655 110.384 108.800 -0.119 0.000 2.168 213 G HA2 -0.158 3.787 3.960 -0.024 0.000 0.263 213 G HA3 -0.158 3.787 3.960 -0.024 0.000 0.263 213 G C 0.330 175.182 174.900 -0.081 0.000 0.977 213 G CA 0.174 45.153 45.100 -0.203 0.000 0.659 213 G HN 0.919 nan 8.290 nan 0.000 0.533 214 A N -0.252 122.553 122.820 -0.025 0.000 2.303 214 A HA 0.905 5.210 4.320 -0.024 0.000 0.317 214 A C 0.614 178.220 177.584 0.036 0.000 1.149 214 A CA 0.539 52.581 52.037 0.008 0.000 0.822 214 A CB 1.252 20.265 19.000 0.022 0.000 1.131 214 A HN 1.952 nan 8.150 nan 0.000 0.493 215 A N 2.338 125.180 122.820 0.036 0.000 2.666 215 A HA 0.503 4.808 4.320 -0.024 0.000 0.312 215 A C 0.033 177.659 177.584 0.070 0.000 1.471 215 A CA -0.256 51.800 52.037 0.032 0.000 1.134 215 A CB -0.834 18.179 19.000 0.022 0.000 1.129 215 A HN 0.842 nan 8.150 nan 0.000 0.539 216 V N 3.297 123.261 119.914 0.083 0.000 2.521 216 V HA 0.045 4.151 4.120 -0.024 0.000 0.286 216 V C 0.921 177.078 176.094 0.104 0.000 1.034 216 V CA 0.538 62.915 62.300 0.129 0.000 1.045 216 V CB 1.001 32.914 31.823 0.151 0.000 0.974 216 V HN 0.958 nan 8.190 nan 0.000 0.480 217 D N 3.888 124.391 120.400 0.171 0.000 2.358 217 D HA 0.063 4.688 4.640 -0.024 0.000 0.224 217 D C 0.447 176.819 176.300 0.120 0.000 1.123 217 D CA -0.306 53.773 54.000 0.132 0.000 0.833 217 D CB -0.088 40.796 40.800 0.139 0.000 0.946 217 D HN 0.420 nan 8.370 nan 0.000 0.505 218 L N 0.840 122.086 121.223 0.039 0.000 2.543 218 L HA 0.084 4.410 4.340 -0.024 0.000 0.285 218 L C -1.705 175.192 176.870 0.045 0.000 1.236 218 L CA -1.051 53.781 54.840 -0.013 0.000 0.871 218 L CB -0.116 41.857 42.059 -0.144 0.000 1.121 218 L HN -0.123 nan 8.230 nan 0.000 0.501 219 P HA -0.025 nan 4.420 nan 0.000 0.266 219 P C 0.259 177.589 177.300 0.050 0.000 1.195 219 P CA 0.039 63.166 63.100 0.045 0.000 0.768 219 P CB 0.781 32.505 31.700 0.040 0.000 0.838 220 A N 3.101 125.945 122.820 0.039 0.000 1.915 220 A HA -0.149 4.157 4.320 -0.024 0.000 0.220 220 A C 0.825 178.436 177.584 0.044 0.000 1.198 220 A CA 1.865 53.922 52.037 0.034 0.000 0.647 220 A CB -0.923 18.087 19.000 0.017 0.000 0.825 220 A HN 0.444 nan 8.150 nan 0.000 0.456 221 V N 0.573 120.509 119.914 0.037 0.000 2.409 221 V HA 0.394 4.500 4.120 -0.024 0.000 0.290 221 V C 0.419 176.532 176.094 0.032 0.000 1.017 221 V CA -0.298 62.023 62.300 0.034 0.000 0.841 221 V CB 1.174 33.014 31.823 0.028 0.000 1.003 221 V HN 0.640 nan 8.190 nan 0.000 0.426 222 S N 3.424 119.142 115.700 0.029 0.000 2.606 222 S HA 0.196 4.651 4.470 -0.024 0.000 0.257 222 S C 0.992 175.609 174.600 0.028 0.000 1.327 222 S CA -0.032 58.182 58.200 0.024 0.000 0.984 222 S CB 0.723 63.930 63.200 0.013 0.000 0.941 222 S HN 0.724 nan 8.310 nan 0.000 0.576 223 E N 0.694 120.910 120.200 0.027 0.000 2.051 223 E HA -0.201 4.134 4.350 -0.024 0.000 0.192 223 E C 2.027 178.648 176.600 0.034 0.000 0.991 223 E CA 1.384 57.802 56.400 0.030 0.000 0.799 223 E CB -0.256 29.460 29.700 0.028 0.000 0.748 223 E HN 0.801 nan 8.360 nan 0.000 0.449 224 K N 1.114 121.534 120.400 0.033 0.000 2.097 224 K HA -0.196 4.109 4.320 -0.024 0.000 0.206 224 K C 1.568 178.207 176.600 0.064 0.000 1.049 224 K CA 1.686 58.001 56.287 0.046 0.000 0.933 224 K CB 0.076 32.600 32.500 0.040 0.000 0.717 224 K HN -0.057 nan 8.250 nan 0.000 0.442 225 D N 1.044 121.471 120.400 0.045 0.000 2.123 225 D HA -0.166 4.460 4.640 -0.024 0.000 0.196 225 D C 1.927 178.246 176.300 0.030 0.000 0.992 225 D CA 0.965 54.984 54.000 0.032 0.000 0.833 225 D CB -0.071 40.744 40.800 0.025 0.000 0.954 225 D HN 0.207 nan 8.370 nan 0.000 0.455 226 I N 1.126 121.719 120.570 0.038 0.000 2.163 226 I HA -0.262 3.893 4.170 -0.024 0.000 0.243 226 I C 2.319 178.474 176.117 0.064 0.000 1.085 226 I CA 1.344 62.669 61.300 0.041 0.000 1.347 226 I CB -1.105 36.920 38.000 0.041 0.000 1.044 226 I HN 0.140 nan 8.210 nan 0.000 0.408 227 Q N 0.129 119.984 119.800 0.092 0.000 2.119 227 Q HA -0.195 4.130 4.340 -0.024 0.000 0.201 227 Q C 1.813 177.957 176.000 0.240 0.000 0.972 227 Q CA 1.458 57.358 55.803 0.160 0.000 0.847 227 Q CB -0.067 28.753 28.738 0.137 0.000 0.903 227 Q HN 0.497 nan 8.270 nan 0.000 0.433 228 D N 0.542 121.045 120.400 0.171 0.000 2.149 228 D HA -0.079 4.546 4.640 -0.024 0.000 0.201 228 D C 1.922 178.155 176.300 -0.111 0.000 0.972 228 D CA 0.805 54.825 54.000 0.033 0.000 0.835 228 D CB -0.048 40.702 40.800 -0.083 0.000 0.966 228 D HN 0.208 nan 8.370 nan 0.000 0.476 229 L N 0.765 121.947 121.223 -0.069 0.000 2.083 229 L HA -0.141 4.184 4.340 -0.024 0.000 0.209 229 L C 2.483 179.333 176.870 -0.033 0.000 1.083 229 L CA 1.007 55.802 54.840 -0.074 0.000 0.752 229 L CB -0.363 41.672 42.059 -0.040 0.000 0.899 229 L HN 0.005 nan 8.230 nan 0.000 0.433 230 K N 0.350 120.765 120.400 0.025 0.000 2.057 230 K HA -0.246 4.060 4.320 -0.024 0.000 0.207 230 K C 2.231 178.860 176.600 0.047 0.000 1.049 230 K CA 1.619 57.933 56.287 0.045 0.000 0.931 230 K CB -0.196 32.357 32.500 0.088 0.000 0.714 230 K HN 0.159 nan 8.250 nan 0.000 0.440 231 F N 1.132 121.021 119.950 -0.102 0.000 2.146 231 F HA -0.009 4.503 4.527 -0.025 0.000 0.298 231 F C 1.949 177.647 175.800 -0.171 0.000 1.096 231 F CA 1.808 59.705 58.000 -0.171 0.000 1.275 231 F CB -0.746 37.976 39.000 -0.462 0.000 1.008 231 F HN 0.090 nan 8.300 nan 0.000 0.480 232 G N 0.479 109.180 108.800 -0.166 0.000 2.513 232 G HA2 -0.283 3.662 3.960 -0.024 0.000 0.219 232 G HA3 -0.283 3.662 3.960 -0.024 0.000 0.219 232 G C 1.730 176.505 174.900 -0.209 0.000 1.160 232 G CA 1.524 46.483 45.100 -0.236 0.000 0.767 232 G HN 0.363 nan 8.290 nan 0.000 0.571 233 V N 0.739 120.568 119.914 -0.142 0.000 2.261 233 V HA -0.202 3.903 4.120 -0.024 0.000 0.246 233 V C 2.690 178.707 176.094 -0.129 0.000 1.047 233 V CA 2.398 64.635 62.300 -0.104 0.000 1.015 233 V CB -0.672 31.116 31.823 -0.058 0.000 0.642 233 V HN 0.492 nan 8.190 nan 0.000 0.446 234 E N -0.247 119.859 120.200 -0.157 0.000 2.085 234 E HA -0.239 4.096 4.350 -0.024 0.000 0.194 234 E C 2.056 178.518 176.600 -0.231 0.000 0.994 234 E CA 1.203 57.503 56.400 -0.166 0.000 0.801 234 E CB -0.134 29.474 29.700 -0.152 0.000 0.743 234 E HN 0.570 nan 8.360 nan 0.000 0.453 235 Q N 0.473 120.044 119.800 -0.382 0.000 2.365 235 Q HA -0.037 4.288 4.340 -0.024 0.000 0.203 235 Q C -0.266 175.613 176.000 -0.203 0.000 0.929 235 Q CA 0.293 55.880 55.803 -0.361 0.000 0.948 235 Q CB 0.487 28.854 28.738 -0.618 0.000 1.043 235 Q HN 0.193 nan 8.270 nan 0.000 0.505 236 D N 0.285 120.594 120.400 -0.152 0.000 2.772 236 D HA -0.148 4.478 4.640 -0.024 0.000 0.233 236 D C -0.161 176.095 176.300 -0.073 0.000 1.143 236 D CA 0.596 54.544 54.000 -0.087 0.000 0.700 236 D CB -1.336 39.429 40.800 -0.058 0.000 1.076 236 D HN 0.209 nan 8.370 nan 0.000 0.430 237 V N -2.761 117.092 119.914 -0.101 0.000 2.999 237 V HA 0.168 4.273 4.120 -0.024 0.000 0.307 237 V C 1.452 177.516 176.094 -0.049 0.000 1.084 237 V CA 0.508 62.759 62.300 -0.081 0.000 1.155 237 V CB 1.138 32.891 31.823 -0.117 0.000 0.975 237 V HN 0.039 nan 8.190 nan 0.000 0.490 238 D N 2.950 123.332 120.400 -0.030 0.000 2.240 238 D HA 0.133 4.759 4.640 -0.024 0.000 0.206 238 D C 0.707 177.013 176.300 0.010 0.000 0.963 238 D CA 1.629 55.633 54.000 0.007 0.000 0.863 238 D CB 0.346 41.170 40.800 0.040 0.000 0.973 238 D HN 0.835 nan 8.370 nan 0.000 0.501 239 M N -0.966 118.615 119.600 -0.032 0.000 2.470 239 M HA 0.481 4.946 4.480 -0.024 0.000 0.285 239 M C -1.664 174.577 176.300 -0.099 0.000 1.213 239 M CA -0.890 54.405 55.300 -0.008 0.000 0.901 239 M CB 2.985 35.637 32.600 0.086 0.000 1.718 239 M HN -0.439 nan 8.290 nan 0.000 0.469 240 V N 2.840 122.747 119.914 -0.012 0.000 2.459 240 V HA 0.522 4.628 4.120 -0.024 0.000 0.295 240 V C -1.112 175.115 176.094 0.222 0.000 1.029 240 V CA -0.353 61.936 62.300 -0.017 0.000 0.874 240 V CB 1.682 33.498 31.823 -0.012 0.000 0.985 240 V HN 0.661 nan 8.190 nan 0.000 0.438 241 F N 3.643 123.588 119.950 -0.008 0.000 2.350 241 F HA 0.633 5.144 4.527 -0.025 0.000 0.365 241 F C 0.664 176.467 175.800 0.005 0.000 1.122 241 F CA -1.580 56.422 58.000 0.003 0.000 1.139 241 F CB 0.913 39.926 39.000 0.020 0.000 1.220 241 F HN 0.502 nan 8.300 nan 0.000 0.499 242 A N 2.912 125.836 122.820 0.174 0.000 2.252 242 A HA 0.560 4.866 4.320 -0.024 0.000 0.309 242 A C 0.331 177.972 177.584 0.094 0.000 1.285 242 A CA -0.393 51.704 52.037 0.099 0.000 0.900 242 A CB 0.181 19.215 19.000 0.056 0.000 1.157 242 A HN 0.590 nan 8.150 nan 0.000 0.536 243 S N 1.194 116.961 115.700 0.111 0.000 2.580 243 S HA 0.393 4.848 4.470 -0.024 0.000 0.274 243 S C 0.216 174.938 174.600 0.204 0.000 1.329 243 S CA 0.054 58.339 58.200 0.141 0.000 1.036 243 S CB -0.138 63.137 63.200 0.126 0.000 0.919 243 S HN 1.298 nan 8.310 nan 0.000 0.515 244 F N 1.270 121.220 119.950 0.000 0.000 3.091 244 F HA -0.172 4.340 4.527 -0.026 0.000 0.288 244 F C -0.368 175.419 175.800 -0.021 0.000 0.907 244 F CA -0.178 57.815 58.000 -0.012 0.000 1.028 244 F CB -1.214 37.772 39.000 -0.024 0.000 1.022 244 F HN 0.407 nan 8.300 nan 0.000 0.665 245 I N 1.802 122.330 120.570 -0.069 0.000 2.517 245 I HA 0.003 4.158 4.170 -0.024 0.000 0.285 245 I C 1.483 177.452 176.117 -0.246 0.000 1.106 245 I CA 0.568 61.784 61.300 -0.139 0.000 1.402 245 I CB 0.874 38.820 38.000 -0.090 0.000 1.399 245 I HN 0.328 nan 8.210 nan 0.000 0.535 246 R N 5.025 125.354 120.500 -0.284 0.000 2.373 246 R HA 0.176 4.501 4.340 -0.024 0.000 0.221 246 R C -0.124 176.066 176.300 -0.184 0.000 0.893 246 R CA 0.141 56.066 56.100 -0.291 0.000 1.049 246 R CB 0.597 30.678 30.300 -0.367 0.000 1.119 246 R HN 0.670 nan 8.270 nan 0.000 0.535 247 K N -3.029 117.272 120.400 -0.166 0.000 2.735 247 K HA 0.452 4.757 4.320 -0.024 0.000 0.295 247 K C -0.207 176.279 176.600 -0.190 0.000 1.052 247 K CA -0.322 55.876 56.287 -0.149 0.000 0.853 247 K CB 0.562 32.994 32.500 -0.113 0.000 1.535 247 K HN -0.160 nan 8.250 nan 0.000 0.383 248 A N 0.965 123.658 122.820 -0.212 0.000 1.873 248 A HA -0.157 4.148 4.320 -0.024 0.000 0.215 248 A C 2.129 179.398 177.584 -0.526 0.000 1.186 248 A CA 2.396 54.209 52.037 -0.373 0.000 0.616 248 A CB -1.245 17.583 19.000 -0.287 0.000 0.823 248 A HN 0.858 nan 8.150 nan 0.000 0.442 249 S N 0.276 115.829 115.700 -0.244 0.000 2.440 249 S HA -0.207 4.249 4.470 -0.024 0.000 0.238 249 S C 1.262 175.811 174.600 -0.085 0.000 1.010 249 S CA 1.547 59.698 58.200 -0.081 0.000 0.972 249 S CB -0.527 62.678 63.200 0.010 0.000 0.774 249 S HN 0.531 nan 8.310 nan 0.000 0.501 250 D N 1.541 121.866 120.400 -0.125 0.000 2.144 250 D HA 0.003 4.628 4.640 -0.024 0.000 0.200 250 D C 2.093 178.344 176.300 -0.081 0.000 0.978 250 D CA 1.008 54.960 54.000 -0.081 0.000 0.833 250 D CB -0.427 40.319 40.800 -0.090 0.000 0.961 250 D HN 0.389 nan 8.370 nan 0.000 0.470 251 V N 0.589 120.406 119.914 -0.162 0.000 2.515 251 V HA -0.200 3.906 4.120 -0.024 0.000 0.250 251 V C 1.946 178.021 176.094 -0.032 0.000 1.058 251 V CA 1.500 63.724 62.300 -0.126 0.000 1.064 251 V CB -0.703 31.003 31.823 -0.195 0.000 0.675 251 V HN 0.319 nan 8.190 nan 0.000 0.461 252 H N -0.464 118.591 119.070 -0.024 0.000 2.389 252 H HA -0.136 4.406 4.556 -0.024 0.000 0.299 252 H C 2.423 177.745 175.328 -0.010 0.000 1.081 252 H CA 1.249 57.287 56.048 -0.018 0.000 1.345 252 H CB 0.267 30.017 29.762 -0.019 0.000 1.393 252 H HN 0.335 nan 8.280 nan 0.000 0.520 253 E N 0.706 120.970 120.200 0.108 0.000 2.077 253 E HA -0.116 4.220 4.350 -0.024 0.000 0.193 253 E C 2.243 178.868 176.600 0.041 0.000 0.989 253 E CA 0.796 57.231 56.400 0.059 0.000 0.800 253 E CB -0.136 29.587 29.700 0.038 0.000 0.746 253 E HN 0.175 nan 8.360 nan 0.000 0.452 254 V N 0.430 120.362 119.914 0.030 0.000 2.295 254 V HA -0.247 3.858 4.120 -0.024 0.000 0.246 254 V C 2.457 178.567 176.094 0.028 0.000 1.049 254 V CA 2.012 64.325 62.300 0.023 0.000 1.024 254 V CB -0.534 31.297 31.823 0.015 0.000 0.648 254 V HN 0.181 nan 8.190 nan 0.000 0.447 255 R N 0.705 121.231 120.500 0.042 0.000 2.096 255 R HA -0.181 4.145 4.340 -0.024 0.000 0.240 255 R C 2.256 178.575 176.300 0.032 0.000 1.139 255 R CA 1.841 57.967 56.100 0.043 0.000 0.952 255 R CB -0.445 29.898 30.300 0.072 0.000 0.854 255 R HN 0.462 nan 8.270 nan 0.000 0.436 256 K N -0.752 119.670 120.400 0.037 0.000 2.057 256 K HA -0.078 4.228 4.320 -0.024 0.000 0.207 256 K C 1.958 178.569 176.600 0.019 0.000 1.049 256 K CA 1.547 57.848 56.287 0.024 0.000 0.931 256 K CB -0.087 32.429 32.500 0.027 0.000 0.714 256 K HN 0.050 nan 8.250 nan 0.000 0.440 257 V N 1.833 121.760 119.914 0.021 0.000 2.358 257 V HA -0.213 3.893 4.120 -0.024 0.000 0.246 257 V C 2.201 178.301 176.094 0.010 0.000 1.047 257 V CA 1.455 63.765 62.300 0.016 0.000 1.035 257 V CB -0.337 31.496 31.823 0.017 0.000 0.658 257 V HN 0.270 nan 8.190 nan 0.000 0.452 258 L N -0.325 120.903 121.223 0.008 0.000 2.083 258 L HA 0.112 4.438 4.340 -0.024 0.000 0.209 258 L C 1.664 178.535 176.870 0.003 0.000 1.083 258 L CA 1.117 55.957 54.840 0.001 0.000 0.752 258 L CB -1.092 40.966 42.059 -0.000 0.000 0.899 258 L HN 0.576 nan 8.230 nan 0.000 0.433 259 G N -0.142 108.662 108.800 0.007 0.000 2.601 259 G HA2 -0.359 3.587 3.960 -0.024 0.000 0.261 259 G HA3 -0.359 3.587 3.960 -0.024 0.000 0.261 259 G C 0.680 175.582 174.900 0.003 0.000 1.289 259 G CA 0.393 45.496 45.100 0.005 0.000 0.920 259 G HN 0.234 nan 8.290 nan 0.000 0.571 260 E N 0.099 120.300 120.200 0.002 0.000 2.106 260 E HA -0.104 4.231 4.350 -0.024 0.000 0.192 260 E C 2.970 179.570 176.600 -0.000 0.000 0.984 260 E CA 1.706 58.106 56.400 0.001 0.000 0.806 260 E CB -0.241 29.459 29.700 0.000 0.000 0.750 260 E HN 0.377 nan 8.360 nan 0.000 0.458 261 K N -0.927 119.472 120.400 -0.002 0.000 2.147 261 K HA -0.074 4.232 4.320 -0.024 0.000 0.205 261 K C 1.917 178.513 176.600 -0.008 0.000 1.049 261 K CA 1.014 57.297 56.287 -0.006 0.000 0.936 261 K CB -0.603 31.893 32.500 -0.007 0.000 0.722 261 K HN 0.360 nan 8.250 nan 0.000 0.446 262 G N 1.184 109.980 108.800 -0.007 0.000 3.434 262 G HA2 0.001 3.946 3.960 -0.024 0.000 0.258 262 G HA3 0.001 3.946 3.960 -0.024 0.000 0.258 262 G C 1.075 175.976 174.900 0.001 0.000 1.128 262 G CA -0.018 45.077 45.100 -0.008 0.000 0.792 262 G HN 0.560 nan 8.290 nan 0.000 0.539 263 K N -0.042 120.361 120.400 0.005 0.000 2.362 263 K HA 0.012 4.317 4.320 -0.024 0.000 0.200 263 K C 0.999 177.609 176.600 0.018 0.000 1.046 263 K CA 0.798 57.092 56.287 0.011 0.000 0.952 263 K CB -0.020 32.485 32.500 0.008 0.000 0.753 263 K HN 0.080 nan 8.250 nan 0.000 0.466 264 N N 0.791 119.502 118.700 0.017 0.000 2.236 264 N HA 0.156 4.882 4.740 -0.024 0.000 0.196 264 N C -0.047 175.483 175.510 0.032 0.000 1.114 264 N CA 0.060 53.127 53.050 0.028 0.000 0.859 264 N CB 0.418 38.920 38.487 0.026 0.000 0.982 264 N HN 0.202 nan 8.380 nan 0.000 0.493 265 I N 1.979 122.562 120.570 0.021 0.000 2.471 265 I HA 0.018 4.173 4.170 -0.024 0.000 0.286 265 I C 0.423 176.561 176.117 0.036 0.000 1.079 265 I CA -0.270 61.042 61.300 0.019 0.000 1.398 265 I CB 0.577 38.574 38.000 -0.005 0.000 1.403 265 I HN -0.370 nan 8.210 nan 0.000 0.530 266 K N 7.313 127.745 120.400 0.054 0.000 2.298 266 K HA 0.449 4.754 4.320 -0.024 0.000 0.280 266 K C -0.401 176.242 176.600 0.072 0.000 1.032 266 K CA -0.213 56.114 56.287 0.067 0.000 0.958 266 K CB 1.078 33.631 32.500 0.088 0.000 0.978 266 K HN 0.495 nan 8.250 nan 0.000 0.472 267 I N 4.354 124.959 120.570 0.058 0.000 2.321 267 I HA 0.201 4.356 4.170 -0.024 0.000 0.291 267 I C -0.067 176.081 176.117 0.051 0.000 0.998 267 I CA -0.705 60.632 61.300 0.061 0.000 1.227 267 I CB 0.900 38.919 38.000 0.032 0.000 1.368 267 I HN 0.175 nan 8.210 nan 0.000 0.466 268 I N 5.298 125.926 120.570 0.097 0.000 2.328 268 I HA 0.239 4.395 4.170 -0.024 0.000 0.287 268 I C 0.263 176.374 176.117 -0.009 0.000 1.012 268 I CA -0.238 61.067 61.300 0.008 0.000 1.195 268 I CB 1.160 39.125 38.000 -0.058 0.000 1.350 268 I HN 0.459 nan 8.210 nan 0.000 0.464 269 S N 6.415 122.086 115.700 -0.049 0.000 2.523 269 S HA 0.318 4.773 4.470 -0.024 0.000 0.275 269 S C 0.215 174.790 174.600 -0.043 0.000 1.281 269 S CA -0.616 57.559 58.200 -0.042 0.000 1.050 269 S CB 0.819 63.973 63.200 -0.077 0.000 0.937 269 S HN 0.364 nan 8.310 nan 0.000 0.492 270 K N 2.800 123.193 120.400 -0.012 0.000 2.253 270 K HA 0.356 4.662 4.320 -0.024 0.000 0.277 270 K C -0.707 175.902 176.600 0.015 0.000 1.053 270 K CA -0.464 55.822 56.287 -0.003 0.000 0.892 270 K CB 0.608 33.131 32.500 0.039 0.000 1.102 270 K HN 0.407 nan 8.250 nan 0.000 0.469 271 I N 3.692 124.272 120.570 0.018 0.000 2.304 271 I HA 0.111 4.266 4.170 -0.024 0.000 0.291 271 I C 0.642 176.774 176.117 0.025 0.000 1.018 271 I CA 0.227 61.540 61.300 0.021 0.000 1.260 271 I CB 0.802 38.835 38.000 0.056 0.000 1.390 271 I HN 0.783 nan 8.210 nan 0.000 0.475 272 E N 4.372 124.597 120.200 0.041 0.000 2.702 272 E HA 0.092 4.428 4.350 -0.024 0.000 0.225 272 E C -0.191 176.488 176.600 0.132 0.000 0.942 272 E CA -0.153 56.311 56.400 0.106 0.000 1.210 272 E CB 0.861 30.688 29.700 0.211 0.000 1.143 272 E HN 0.754 nan 8.360 nan 0.000 0.544 273 N N -0.487 118.246 118.700 0.057 0.000 2.934 273 N HA 0.005 4.730 4.740 -0.024 0.000 0.253 273 N C 0.342 175.872 175.510 0.033 0.000 1.466 273 N CA -0.485 52.613 53.050 0.080 0.000 0.858 273 N CB 0.810 39.369 38.487 0.119 0.000 1.459 273 N HN -0.174 nan 8.380 nan 0.000 0.532 274 H N 0.031 119.091 119.070 -0.018 0.000 2.353 274 H HA -0.077 4.464 4.556 -0.024 0.000 0.300 274 H C 1.111 176.408 175.328 -0.051 0.000 1.090 274 H CA 2.282 58.311 56.048 -0.031 0.000 1.327 274 H CB 0.360 30.109 29.762 -0.021 0.000 1.383 274 H HN 0.797 nan 8.280 nan 0.000 0.508 275 E N -0.292 119.903 120.200 -0.008 0.000 2.110 275 E HA -0.098 4.237 4.350 -0.024 0.000 0.193 275 E C 2.371 178.895 176.600 -0.127 0.000 0.988 275 E CA 0.903 57.263 56.400 -0.067 0.000 0.804 275 E CB -0.268 29.386 29.700 -0.077 0.000 0.745 275 E HN 0.561 nan 8.360 nan 0.000 0.458 276 G N 0.135 108.850 108.800 -0.141 0.000 2.448 276 G HA2 -0.160 3.785 3.960 -0.024 0.000 0.218 276 G HA3 -0.160 3.785 3.960 -0.024 0.000 0.218 276 G C 1.571 176.457 174.900 -0.023 0.000 1.135 276 G CA 0.675 45.715 45.100 -0.099 0.000 0.784 276 G HN 0.199 nan 8.290 nan 0.000 0.543 277 V N 0.519 120.373 119.914 -0.101 0.000 2.323 277 V HA -0.115 3.990 4.120 -0.024 0.000 0.244 277 V C 2.854 178.871 176.094 -0.128 0.000 1.041 277 V CA 1.648 63.867 62.300 -0.136 0.000 1.025 277 V CB -0.478 31.201 31.823 -0.240 0.000 0.656 277 V HN 0.270 nan 8.190 nan 0.000 0.451 278 R N 0.140 120.502 120.500 -0.230 0.000 2.103 278 R HA -0.104 4.221 4.340 -0.024 0.000 0.242 278 R C 1.869 178.134 176.300 -0.058 0.000 1.142 278 R CA 1.395 57.395 56.100 -0.167 0.000 0.960 278 R CB -0.214 29.983 30.300 -0.171 0.000 0.858 278 R HN 0.449 nan 8.270 nan 0.000 0.439 279 R N -0.244 120.229 120.500 -0.045 0.000 2.586 279 R HA 0.050 4.376 4.340 -0.024 0.000 0.306 279 R C 0.973 177.257 176.300 -0.027 0.000 1.079 279 R CA -0.307 55.769 56.100 -0.040 0.000 1.083 279 R CB 0.056 30.314 30.300 -0.071 0.000 1.306 279 R HN 0.155 nan 8.270 nan 0.000 0.567 280 F N 1.823 121.704 119.950 -0.116 0.000 2.171 280 F HA -0.193 4.319 4.527 -0.025 0.000 0.300 280 F C 1.452 177.198 175.800 -0.090 0.000 1.090 280 F CA 1.682 59.617 58.000 -0.108 0.000 1.293 280 F CB 0.230 39.164 39.000 -0.110 0.000 1.013 280 F HN 0.011 nan 8.300 nan 0.000 0.486 281 D N 0.368 120.714 120.400 -0.090 0.000 2.117 281 D HA -0.211 4.415 4.640 -0.024 0.000 0.197 281 D C 2.180 178.353 176.300 -0.211 0.000 0.987 281 D CA 1.769 55.679 54.000 -0.150 0.000 0.829 281 D CB -0.490 40.296 40.800 -0.022 0.000 0.961 281 D HN 0.676 nan 8.370 nan 0.000 0.460 282 E N 0.613 120.715 120.200 -0.165 0.000 2.107 282 E HA -0.108 4.227 4.350 -0.024 0.000 0.191 282 E C 2.260 178.729 176.600 -0.219 0.000 0.982 282 E CA 0.613 56.922 56.400 -0.151 0.000 0.809 282 E CB -0.505 29.131 29.700 -0.107 0.000 0.756 282 E HN 0.229 nan 8.360 nan 0.000 0.459 283 I N 0.835 121.238 120.570 -0.278 0.000 2.226 283 I HA -0.241 3.914 4.170 -0.024 0.000 0.245 283 I C 2.557 178.453 176.117 -0.368 0.000 1.100 283 I CA 0.797 61.910 61.300 -0.312 0.000 1.374 283 I CB -0.218 37.604 38.000 -0.295 0.000 1.057 283 I HN 0.170 nan 8.210 nan 0.000 0.413 284 L N 0.748 121.637 121.223 -0.557 0.000 2.046 284 L HA -0.215 4.110 4.340 -0.024 0.000 0.208 284 L C 2.520 179.231 176.870 -0.265 0.000 1.077 284 L CA 1.892 56.425 54.840 -0.511 0.000 0.747 284 L CB -0.769 40.847 42.059 -0.739 0.000 0.896 284 L HN 0.218 nan 8.230 nan 0.000 0.432 285 E N 0.078 120.151 120.200 -0.213 0.000 2.085 285 E HA -0.239 4.097 4.350 -0.024 0.000 0.194 285 E C 1.912 178.471 176.600 -0.068 0.000 0.994 285 E CA 1.485 57.819 56.400 -0.110 0.000 0.801 285 E CB -0.090 29.564 29.700 -0.077 0.000 0.743 285 E HN 0.608 nan 8.360 nan 0.000 0.453 286 A N 0.341 123.109 122.820 -0.088 0.000 2.119 286 A HA 0.063 4.368 4.320 -0.024 0.000 0.216 286 A C 1.293 178.851 177.584 -0.043 0.000 1.152 286 A CA 0.320 52.339 52.037 -0.030 0.000 0.708 286 A CB 0.108 19.013 19.000 -0.159 0.000 0.805 286 A HN 0.152 nan 8.150 nan 0.000 0.460 287 S N -0.089 115.556 115.700 -0.091 0.000 2.690 287 S HA 0.331 4.787 4.470 -0.024 0.000 0.291 287 S C -0.060 174.511 174.600 -0.049 0.000 1.138 287 S CA -0.575 57.580 58.200 -0.075 0.000 1.013 287 S CB 1.118 64.248 63.200 -0.116 0.000 1.053 287 S HN 0.356 nan 8.310 nan 0.000 0.539 288 D N 0.410 120.793 120.400 -0.028 0.000 2.354 288 D HA 0.279 4.905 4.640 -0.024 0.000 0.209 288 D C 0.829 177.093 176.300 -0.060 0.000 1.015 288 D CA 0.541 54.532 54.000 -0.014 0.000 0.867 288 D CB 0.463 41.276 40.800 0.022 0.000 0.933 288 D HN 0.659 nan 8.370 nan 0.000 0.520 289 G N -0.180 108.571 108.800 -0.082 0.000 2.342 289 G HA2 0.416 4.361 3.960 -0.024 0.000 0.297 289 G HA3 0.416 4.361 3.960 -0.024 0.000 0.297 289 G C -1.923 172.910 174.900 -0.111 0.000 1.313 289 G CA -0.627 44.400 45.100 -0.121 0.000 0.830 289 G HN -0.066 nan 8.290 nan 0.000 0.506 290 I N 0.569 121.069 120.570 -0.116 0.000 2.722 290 I HA 0.493 4.649 4.170 -0.024 0.000 0.295 290 I C -0.562 175.475 176.117 -0.133 0.000 1.161 290 I CA -0.578 60.677 61.300 -0.075 0.000 1.032 290 I CB 2.044 40.078 38.000 0.058 0.000 1.244 290 I HN 0.668 nan 8.210 nan 0.000 0.421 291 M N 5.947 125.460 119.600 -0.146 0.000 2.227 291 M HA 0.428 4.894 4.480 -0.024 0.000 0.335 291 M C -1.221 175.029 176.300 -0.083 0.000 1.053 291 M CA -0.708 54.485 55.300 -0.180 0.000 0.973 291 M CB 1.597 34.022 32.600 -0.292 0.000 1.623 291 M HN 0.285 nan 8.290 nan 0.000 0.434 292 V N 5.492 125.362 119.914 -0.075 0.000 2.326 292 V HA 0.169 4.274 4.120 -0.024 0.000 0.249 292 V C 0.739 176.812 176.094 -0.035 0.000 1.114 292 V CA -0.189 62.079 62.300 -0.053 0.000 1.028 292 V CB -0.167 31.620 31.823 -0.061 0.000 1.170 292 V HN 0.881 nan 8.190 nan 0.000 0.494 293 A N 5.826 128.636 122.820 -0.017 0.000 3.037 293 A HA 0.254 4.560 4.320 -0.024 0.000 0.272 293 A C 1.611 179.209 177.584 0.023 0.000 1.723 293 A CA -0.289 51.753 52.037 0.009 0.000 1.413 293 A CB -0.476 18.542 19.000 0.031 0.000 1.112 293 A HN 0.831 nan 8.150 nan 0.000 0.606 294 R N 0.879 121.388 120.500 0.015 0.000 2.120 294 R HA -0.140 4.186 4.340 -0.024 0.000 0.234 294 R C 2.298 178.620 176.300 0.036 0.000 1.123 294 R CA 1.287 57.400 56.100 0.022 0.000 0.975 294 R CB -0.211 30.100 30.300 0.020 0.000 0.866 294 R HN 0.666 nan 8.270 nan 0.000 0.446 295 G N 1.717 110.542 108.800 0.041 0.000 2.587 295 G HA2 -0.308 3.638 3.960 -0.024 0.000 0.217 295 G HA3 -0.308 3.638 3.960 -0.024 0.000 0.217 295 G C 0.903 175.835 174.900 0.054 0.000 1.240 295 G CA 1.290 46.418 45.100 0.046 0.000 0.794 295 G HN 0.200 nan 8.290 nan 0.000 0.580 296 D N -0.135 120.303 120.400 0.064 0.000 2.149 296 D HA -0.047 4.579 4.640 -0.024 0.000 0.201 296 D C 2.435 178.791 176.300 0.093 0.000 0.972 296 D CA 0.313 54.361 54.000 0.080 0.000 0.835 296 D CB -0.383 40.473 40.800 0.092 0.000 0.966 296 D HN 0.158 nan 8.370 nan 0.000 0.476 297 L N 0.985 122.256 121.223 0.079 0.000 2.021 297 L HA -0.115 4.211 4.340 -0.024 0.000 0.215 297 L C 2.116 179.029 176.870 0.070 0.000 1.074 297 L CA 2.158 57.039 54.840 0.068 0.000 0.760 297 L CB -0.949 41.130 42.059 0.033 0.000 0.889 297 L HN 0.093 nan 8.230 nan 0.000 0.433 298 G N -1.258 107.578 108.800 0.059 0.000 2.598 298 G HA2 -0.125 3.820 3.960 -0.024 0.000 0.215 298 G HA3 -0.125 3.820 3.960 -0.024 0.000 0.215 298 G C 1.510 176.448 174.900 0.064 0.000 1.131 298 G CA 0.797 45.930 45.100 0.056 0.000 0.785 298 G HN 0.515 nan 8.290 nan 0.000 0.539 299 I N -0.059 120.561 120.570 0.083 0.000 2.480 299 I HA 0.016 4.172 4.170 -0.024 0.000 0.251 299 I C 2.462 178.707 176.117 0.214 0.000 1.124 299 I CA 0.573 61.936 61.300 0.106 0.000 1.444 299 I CB 0.031 38.094 38.000 0.104 0.000 1.098 299 I HN 0.041 nan 8.210 nan 0.000 0.428 300 E N 1.421 121.734 120.200 0.189 0.000 2.076 300 E HA 0.045 4.380 4.350 -0.024 0.000 0.190 300 E C 0.903 177.616 176.600 0.189 0.000 0.979 300 E CA 0.730 57.252 56.400 0.202 0.000 0.807 300 E CB 0.198 29.998 29.700 0.167 0.000 0.761 300 E HN 0.524 nan 8.360 nan 0.000 0.454 301 I N -1.567 119.091 120.570 0.147 0.000 2.797 301 I HA 0.458 4.613 4.170 -0.024 0.000 0.307 301 I C -2.664 173.512 176.117 0.098 0.000 1.033 301 I CA -2.980 58.393 61.300 0.122 0.000 1.071 301 I CB 1.850 39.911 38.000 0.102 0.000 1.255 301 I HN -0.349 nan 8.210 nan 0.000 0.445 302 P HA -0.013 nan 4.420 nan 0.000 0.260 302 P C 0.510 177.841 177.300 0.051 0.000 1.172 302 P CA 0.360 63.496 63.100 0.060 0.000 0.760 302 P CB 0.922 32.652 31.700 0.051 0.000 0.773 303 A N 5.254 128.101 122.820 0.044 0.000 1.958 303 A HA -0.247 4.059 4.320 -0.024 0.000 0.221 303 A C 1.816 179.448 177.584 0.080 0.000 1.178 303 A CA 1.848 53.915 52.037 0.050 0.000 0.642 303 A CB -0.892 18.128 19.000 0.034 0.000 0.816 303 A HN 0.678 nan 8.150 nan 0.000 0.453 304 E N 0.253 120.505 120.200 0.087 0.000 2.472 304 E HA -0.152 4.183 4.350 -0.024 0.000 0.200 304 E C 1.130 177.841 176.600 0.184 0.000 1.046 304 E CA 1.244 57.733 56.400 0.149 0.000 0.871 304 E CB -0.231 29.539 29.700 0.118 0.000 0.806 304 E HN 0.694 nan 8.360 nan 0.000 0.533 305 K N 0.473 120.904 120.400 0.052 0.000 2.353 305 K HA 0.149 4.455 4.320 -0.024 0.000 0.195 305 K C 1.892 178.375 176.600 -0.196 0.000 1.031 305 K CA 0.157 56.374 56.287 -0.116 0.000 1.079 305 K CB 0.682 33.134 32.500 -0.081 0.000 0.857 305 K HN -0.078 nan 8.250 nan 0.000 0.535 306 V N 1.964 121.858 119.914 -0.034 0.000 2.407 306 V HA -0.269 3.836 4.120 -0.024 0.000 0.248 306 V C 2.058 178.123 176.094 -0.048 0.000 1.055 306 V CA 1.926 64.210 62.300 -0.027 0.000 1.049 306 V CB -0.638 31.210 31.823 0.042 0.000 0.662 306 V HN 0.361 nan 8.190 nan 0.000 0.455 307 F N 0.012 119.944 119.950 -0.028 0.000 2.216 307 F HA -0.107 4.404 4.527 -0.027 0.000 0.300 307 F C 1.877 177.646 175.800 -0.052 0.000 1.085 307 F CA 1.427 59.405 58.000 -0.036 0.000 1.326 307 F CB -0.966 38.018 39.000 -0.026 0.000 1.027 307 F HN 0.086 nan 8.300 nan 0.000 0.497 308 L N 1.012 121.622 121.223 -1.023 0.000 2.005 308 L HA -0.081 4.244 4.340 -0.024 0.000 0.207 308 L C 3.056 179.711 176.870 -0.359 0.000 1.072 308 L CA 1.223 55.642 54.840 -0.701 0.000 0.744 308 L CB -1.346 40.298 42.059 -0.691 0.000 0.895 308 L HN 0.306 nan 8.230 nan 0.000 0.433 309 A N -0.391 122.246 122.820 -0.306 0.000 1.908 309 A HA -0.298 4.007 4.320 -0.024 0.000 0.218 309 A C 2.293 179.735 177.584 -0.237 0.000 1.181 309 A CA 2.037 53.922 52.037 -0.253 0.000 0.627 309 A CB -0.656 18.227 19.000 -0.196 0.000 0.818 309 A HN 0.532 nan 8.150 nan 0.000 0.445 310 Q N -0.237 119.465 119.800 -0.164 0.000 2.020 310 Q HA -0.224 4.101 4.340 -0.024 0.000 0.202 310 Q C 1.989 177.915 176.000 -0.123 0.000 0.982 310 Q CA 2.058 57.792 55.803 -0.115 0.000 0.838 310 Q CB -0.166 28.552 28.738 -0.032 0.000 0.899 310 Q HN 0.660 nan 8.270 nan 0.000 0.423 311 K N -0.108 120.234 120.400 -0.097 0.000 2.148 311 K HA -0.111 4.194 4.320 -0.024 0.000 0.204 311 K C 2.164 178.687 176.600 -0.128 0.000 1.050 311 K CA 1.208 57.449 56.287 -0.075 0.000 0.942 311 K CB -0.162 32.330 32.500 -0.013 0.000 0.724 311 K HN 0.333 nan 8.250 nan 0.000 0.446 312 M N 0.671 120.156 119.600 -0.192 0.000 2.099 312 M HA -0.143 4.323 4.480 -0.024 0.000 0.262 312 M C 1.876 177.982 176.300 -0.324 0.000 1.067 312 M CA 1.812 56.969 55.300 -0.237 0.000 1.124 312 M CB -0.201 32.229 32.600 -0.283 0.000 1.353 312 M HN 0.184 nan 8.290 nan 0.000 0.410 313 M N -0.331 119.002 119.600 -0.446 0.000 2.156 313 M HA -0.160 4.306 4.480 -0.024 0.000 0.264 313 M C 2.145 178.328 176.300 -0.196 0.000 1.067 313 M CA 1.321 56.266 55.300 -0.592 0.000 1.131 313 M CB -0.444 31.776 32.600 -0.633 0.000 1.368 313 M HN 0.240 nan 8.290 nan 0.000 0.416 314 I N 0.097 120.584 120.570 -0.138 0.000 2.127 314 I HA -0.218 3.937 4.170 -0.024 0.000 0.241 314 I C 2.643 178.731 176.117 -0.048 0.000 1.075 314 I CA 1.582 62.841 61.300 -0.068 0.000 1.334 314 I CB -1.042 36.924 38.000 -0.058 0.000 1.040 314 I HN 0.364 nan 8.210 nan 0.000 0.405 315 G N 0.574 109.335 108.800 -0.065 0.000 2.476 315 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.218 315 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.218 315 G C 1.824 176.711 174.900 -0.022 0.000 1.164 315 G CA 0.612 45.683 45.100 -0.047 0.000 0.768 315 G HN 0.304 nan 8.290 nan 0.000 0.560 316 R N -0.794 119.701 120.500 -0.008 0.000 2.115 316 R HA -0.011 4.314 4.340 -0.024 0.000 0.230 316 R C 2.654 179.014 176.300 0.100 0.000 1.111 316 R CA 1.122 57.266 56.100 0.074 0.000 0.976 316 R CB -0.475 29.933 30.300 0.180 0.000 0.870 316 R HN 0.407 nan 8.270 nan 0.000 0.445 317 C N 0.260 119.619 119.300 0.098 0.000 2.457 317 C HA 0.006 4.452 4.460 -0.024 0.000 0.278 317 C C 2.153 177.145 174.990 0.003 0.000 1.309 317 C CA 0.440 59.491 59.018 0.056 0.000 1.735 317 C CB -1.111 26.657 27.740 0.046 0.000 1.992 317 C HN 0.567 nan 8.230 nan 0.000 0.493 318 N N 0.417 119.112 118.700 -0.007 0.000 2.104 318 N HA -0.202 4.523 4.740 -0.024 0.000 0.190 318 N C 2.042 177.532 175.510 -0.033 0.000 1.024 318 N CA 0.994 54.032 53.050 -0.021 0.000 0.853 318 N CB -0.260 38.215 38.487 -0.020 0.000 1.008 318 N HN 0.521 nan 8.380 nan 0.000 0.424 319 R N 0.973 121.459 120.500 -0.022 0.000 2.120 319 R HA -0.035 4.290 4.340 -0.024 0.000 0.234 319 R C 1.760 178.042 176.300 -0.030 0.000 1.123 319 R CA 1.307 57.390 56.100 -0.029 0.000 0.975 319 R CB -0.026 30.267 30.300 -0.013 0.000 0.866 319 R HN 0.145 nan 8.270 nan 0.000 0.446 320 A N -0.547 122.264 122.820 -0.014 0.000 2.195 320 A HA 0.236 4.541 4.320 -0.024 0.000 0.210 320 A C 1.319 178.897 177.584 -0.009 0.000 1.165 320 A CA 0.635 52.664 52.037 -0.012 0.000 0.806 320 A CB 0.042 19.036 19.000 -0.011 0.000 0.847 320 A HN 0.533 nan 8.150 nan 0.000 0.482 321 G N -0.428 108.364 108.800 -0.014 0.000 2.160 321 G HA2 -0.253 3.692 3.960 -0.024 0.000 0.251 321 G HA3 -0.253 3.692 3.960 -0.024 0.000 0.251 321 G C 0.039 174.972 174.900 0.055 0.000 1.008 321 G CA 0.649 45.761 45.100 0.019 0.000 0.724 321 G HN 0.568 nan 8.290 nan 0.000 0.514 322 K N 0.479 120.871 120.400 -0.014 0.000 2.164 322 K HA 0.495 4.800 4.320 -0.024 0.000 0.258 322 K C -2.546 173.938 176.600 -0.192 0.000 0.951 322 K CA -2.242 53.995 56.287 -0.083 0.000 0.844 322 K CB 1.903 34.361 32.500 -0.069 0.000 1.099 322 K HN -0.064 nan 8.250 nan 0.000 0.435 323 P HA -0.053 nan 4.420 nan 0.000 0.265 323 P C -1.031 176.136 177.300 -0.222 0.000 1.193 323 P CA -0.213 62.635 63.100 -0.420 0.000 0.765 323 P CB 0.622 31.965 31.700 -0.594 0.000 0.823 324 V N 5.507 125.322 119.914 -0.165 0.000 2.588 324 V HA 0.497 4.602 4.120 -0.024 0.000 0.304 324 V C -0.744 175.279 176.094 -0.119 0.000 1.042 324 V CA -0.880 61.352 62.300 -0.112 0.000 0.877 324 V CB 1.192 32.980 31.823 -0.059 0.000 0.996 324 V HN 0.292 nan 8.190 nan 0.000 0.425 325 I N 6.582 127.069 120.570 -0.139 0.000 2.354 325 I HA 0.412 4.567 4.170 -0.024 0.000 0.292 325 I C -0.058 175.998 176.117 -0.101 0.000 0.989 325 I CA -0.316 60.902 61.300 -0.138 0.000 1.188 325 I CB 1.503 39.362 38.000 -0.235 0.000 1.342 325 I HN 0.621 nan 8.210 nan 0.000 0.457 326 C N 6.619 125.880 119.300 -0.065 0.000 2.347 326 C HA 0.842 5.288 4.460 -0.024 0.000 0.353 326 C C 0.435 175.408 174.990 -0.029 0.000 1.273 326 C CA -0.143 58.850 59.018 -0.042 0.000 1.861 326 C CB -0.625 27.101 27.740 -0.023 0.000 2.420 326 C HN 0.862 nan 8.230 nan 0.000 0.542 327 A N 4.638 127.445 122.820 -0.022 0.000 2.435 327 A HA 0.901 5.206 4.320 -0.024 0.000 0.304 327 A C -0.205 177.388 177.584 0.015 0.000 1.064 327 A CA -0.159 51.876 52.037 -0.003 0.000 0.727 327 A CB 1.084 20.075 19.000 -0.015 0.000 1.284 327 A HN 1.356 nan 8.150 nan 0.000 0.415 328 T N 1.424 115.996 114.554 0.030 0.000 0.660 328 T HA -0.066 4.269 4.350 -0.024 0.000 0.762 328 T C -0.024 174.696 174.700 0.034 0.000 0.990 328 T CA 0.568 62.691 62.100 0.038 0.000 4.021 328 T CB -1.404 67.487 68.868 0.039 0.000 2.273 328 T HN 1.595 nan 8.240 nan 0.000 0.396 329 Q N 0.132 119.954 119.800 0.038 0.000 2.494 329 Q HA -0.255 4.070 4.340 -0.024 0.000 0.266 329 Q C 1.491 177.509 176.000 0.030 0.000 1.053 329 Q CA 1.464 57.287 55.803 0.034 0.000 1.029 329 Q CB -1.178 27.579 28.738 0.031 0.000 1.423 329 Q HN 0.848 nan 8.270 nan 0.000 0.516 330 M N -0.629 118.990 119.600 0.030 0.000 2.175 330 M HA -0.085 4.381 4.480 -0.024 0.000 0.264 330 M C 1.078 177.393 176.300 0.025 0.000 1.063 330 M CA 1.467 56.782 55.300 0.026 0.000 1.119 330 M CB 0.161 32.776 32.600 0.025 0.000 1.377 330 M HN 0.267 nan 8.290 nan 0.000 0.415 331 L N -0.479 120.763 121.223 0.031 0.000 3.186 331 L HA 0.168 4.494 4.340 -0.024 0.000 0.292 331 L C 1.151 178.042 176.870 0.035 0.000 1.303 331 L CA -0.358 54.500 54.840 0.030 0.000 0.940 331 L CB 0.328 42.407 42.059 0.034 0.000 1.358 331 L HN 0.044 nan 8.230 nan 0.000 0.581 332 E N 1.208 121.427 120.200 0.033 0.000 2.130 332 E HA -0.253 4.083 4.350 -0.024 0.000 0.196 332 E C 2.158 178.782 176.600 0.039 0.000 0.998 332 E CA 2.092 58.514 56.400 0.036 0.000 0.806 332 E CB 0.199 29.917 29.700 0.031 0.000 0.738 332 E HN 0.529 nan 8.360 nan 0.000 0.459 333 S N -0.605 115.113 115.700 0.031 0.000 2.447 333 S HA -0.132 4.323 4.470 -0.024 0.000 0.233 333 S C 1.845 176.471 174.600 0.043 0.000 1.006 333 S CA 1.094 59.312 58.200 0.029 0.000 0.957 333 S CB -0.304 62.905 63.200 0.014 0.000 0.773 333 S HN 0.302 nan 8.310 nan 0.000 0.507 334 M N 0.668 120.298 119.600 0.049 0.000 2.659 334 M HA 0.223 4.689 4.480 -0.024 0.000 0.243 334 M C 1.425 177.818 176.300 0.155 0.000 1.111 334 M CA 0.444 55.789 55.300 0.077 0.000 1.070 334 M CB -0.538 32.097 32.600 0.058 0.000 1.525 334 M HN 0.355 nan 8.290 nan 0.000 0.517 335 I N -0.170 120.469 120.570 0.114 0.000 2.286 335 I HA -0.288 3.867 4.170 -0.024 0.000 0.248 335 I C 2.169 178.373 176.117 0.144 0.000 1.115 335 I CA 1.352 62.716 61.300 0.108 0.000 1.392 335 I CB -0.167 37.872 38.000 0.066 0.000 1.065 335 I HN 0.147 nan 8.210 nan 0.000 0.418 336 K N -0.767 119.727 120.400 0.157 0.000 2.391 336 K HA 0.162 4.468 4.320 -0.024 0.000 0.197 336 K C 0.333 177.103 176.600 0.284 0.000 1.087 336 K CA 0.100 56.497 56.287 0.183 0.000 1.012 336 K CB 0.779 33.339 32.500 0.099 0.000 0.925 336 K HN 0.076 nan 8.250 nan 0.000 0.547 337 K N 1.069 121.568 120.400 0.165 0.000 2.259 337 K HA 0.359 4.665 4.320 -0.024 0.000 0.252 337 K C -2.581 173.756 176.600 -0.439 0.000 0.936 337 K CA -1.876 54.371 56.287 -0.067 0.000 0.810 337 K CB 1.616 34.083 32.500 -0.054 0.000 1.143 337 K HN 0.011 nan 8.250 nan 0.000 0.427 338 P HA 0.025 nan 4.420 nan 0.000 0.242 338 P C -0.483 176.601 177.300 -0.360 0.000 1.197 338 P CA 0.489 63.007 63.100 -0.969 0.000 0.765 338 P CB 0.373 31.533 31.700 -0.899 0.000 0.936 339 R N -0.021 120.342 120.500 -0.228 0.000 2.698 339 R HA 0.503 4.829 4.340 -0.024 0.000 0.275 339 R C -2.816 173.443 176.300 -0.069 0.000 1.001 339 R CA -1.993 54.039 56.100 -0.114 0.000 0.896 339 R CB 1.831 32.076 30.300 -0.092 0.000 1.218 339 R HN -0.074 nan 8.270 nan 0.000 0.462 340 P HA 0.138 nan 4.420 nan 0.000 0.283 340 P C -0.441 176.850 177.300 -0.016 0.000 1.278 340 P CA -0.487 62.602 63.100 -0.018 0.000 0.834 340 P CB 0.905 32.601 31.700 -0.006 0.000 1.150 341 T N -1.280 113.269 114.554 -0.009 0.000 2.788 341 T HA 0.206 4.541 4.350 -0.024 0.000 0.287 341 T C 1.436 176.131 174.700 -0.008 0.000 1.007 341 T CA -0.557 61.538 62.100 -0.009 0.000 1.005 341 T CB 0.405 69.270 68.868 -0.005 0.000 1.012 341 T HN 0.194 nan 8.240 nan 0.000 0.530 342 R N 0.747 121.241 120.500 -0.010 0.000 2.115 342 R HA 0.072 4.397 4.340 -0.024 0.000 0.226 342 R C 2.616 178.910 176.300 -0.009 0.000 1.100 342 R CA 1.289 57.383 56.100 -0.010 0.000 0.980 342 R CB -1.594 28.699 30.300 -0.012 0.000 0.875 342 R HN 0.843 nan 8.270 nan 0.000 0.445 343 A N 1.288 124.103 122.820 -0.009 0.000 2.015 343 A HA -0.134 4.171 4.320 -0.024 0.000 0.219 343 A C 1.951 179.533 177.584 -0.004 0.000 1.163 343 A CA 1.119 53.150 52.037 -0.010 0.000 0.646 343 A CB -0.178 18.816 19.000 -0.010 0.000 0.806 343 A HN 0.333 nan 8.150 nan 0.000 0.448 344 E N -0.732 119.467 120.200 -0.001 0.000 2.046 344 E HA -0.063 4.273 4.350 -0.024 0.000 0.190 344 E C 2.131 178.734 176.600 0.005 0.000 0.982 344 E CA 0.704 57.107 56.400 0.005 0.000 0.800 344 E CB -0.310 29.394 29.700 0.007 0.000 0.756 344 E HN 0.585 nan 8.360 nan 0.000 0.449 345 G N 0.723 109.525 108.800 0.002 0.000 2.448 345 G HA2 -0.258 3.687 3.960 -0.024 0.000 0.218 345 G HA3 -0.258 3.687 3.960 -0.024 0.000 0.218 345 G C 1.565 176.466 174.900 0.002 0.000 1.135 345 G CA 0.863 45.965 45.100 0.003 0.000 0.784 345 G HN 0.259 nan 8.290 nan 0.000 0.543 346 S N 0.863 116.562 115.700 -0.001 0.000 2.343 346 S HA -0.204 4.252 4.470 -0.024 0.000 0.219 346 S C 2.095 176.696 174.600 0.001 0.000 1.033 346 S CA 2.059 60.258 58.200 -0.003 0.000 1.014 346 S CB -0.533 62.661 63.200 -0.010 0.000 0.915 346 S HN 0.372 nan 8.310 nan 0.000 0.435 347 D N 0.125 120.526 120.400 0.002 0.000 2.158 347 D HA -0.101 4.524 4.640 -0.024 0.000 0.197 347 D C 1.837 178.144 176.300 0.011 0.000 0.995 347 D CA 1.507 55.511 54.000 0.007 0.000 0.846 347 D CB -0.348 40.458 40.800 0.009 0.000 0.941 347 D HN 0.322 nan 8.370 nan 0.000 0.456 348 V N 0.457 120.378 119.914 0.011 0.000 2.307 348 V HA -0.155 3.950 4.120 -0.024 0.000 0.245 348 V C 2.586 178.688 176.094 0.013 0.000 1.045 348 V CA 1.689 63.997 62.300 0.013 0.000 1.024 348 V CB -0.914 30.918 31.823 0.015 0.000 0.651 348 V HN 0.368 nan 8.190 nan 0.000 0.449 349 A N 0.310 123.138 122.820 0.013 0.000 1.883 349 A HA -0.271 4.035 4.320 -0.024 0.000 0.217 349 A C 2.071 179.670 177.584 0.024 0.000 1.186 349 A CA 2.236 54.283 52.037 0.017 0.000 0.624 349 A CB -0.728 18.282 19.000 0.015 0.000 0.822 349 A HN 0.600 nan 8.150 nan 0.000 0.444 350 N N 0.079 118.792 118.700 0.021 0.000 2.244 350 N HA -0.074 4.651 4.740 -0.024 0.000 0.183 350 N C 1.924 177.447 175.510 0.022 0.000 1.016 350 N CA 1.297 54.362 53.050 0.025 0.000 0.866 350 N CB -0.443 38.054 38.487 0.017 0.000 0.980 350 N HN 0.480 nan 8.380 nan 0.000 0.430 351 A N 0.809 123.639 122.820 0.017 0.000 1.908 351 A HA -0.102 4.203 4.320 -0.024 0.000 0.218 351 A C 2.499 180.089 177.584 0.010 0.000 1.181 351 A CA 1.369 53.413 52.037 0.011 0.000 0.627 351 A CB -0.673 18.332 19.000 0.007 0.000 0.818 351 A HN 0.111 nan 8.150 nan 0.000 0.445 352 V N -0.097 119.827 119.914 0.015 0.000 2.379 352 V HA -0.195 3.910 4.120 -0.024 0.000 0.245 352 V C 2.523 178.631 176.094 0.024 0.000 1.044 352 V CA 1.711 64.022 62.300 0.019 0.000 1.036 352 V CB -0.758 31.079 31.823 0.023 0.000 0.664 352 V HN 0.556 nan 8.190 nan 0.000 0.453 353 L N -0.087 121.156 121.223 0.032 0.000 2.083 353 L HA -0.198 4.128 4.340 -0.024 0.000 0.209 353 L C 2.354 179.237 176.870 0.022 0.000 1.083 353 L CA 1.465 56.329 54.840 0.041 0.000 0.752 353 L CB -0.794 41.306 42.059 0.069 0.000 0.899 353 L HN 0.328 nan 8.230 nan 0.000 0.433 354 D N 0.191 120.599 120.400 0.014 0.000 2.149 354 D HA -0.125 4.501 4.640 -0.024 0.000 0.198 354 D C 1.652 177.946 176.300 -0.010 0.000 0.990 354 D CA 1.689 55.688 54.000 -0.002 0.000 0.839 354 D CB -0.080 40.719 40.800 -0.002 0.000 0.948 354 D HN 0.458 nan 8.370 nan 0.000 0.460 355 G N -0.877 107.921 108.800 -0.003 0.000 2.155 355 G HA2 -0.002 3.944 3.960 -0.024 0.000 0.130 355 G HA3 -0.002 3.944 3.960 -0.024 0.000 0.130 355 G C 0.254 175.148 174.900 -0.009 0.000 1.027 355 G CA 0.081 45.179 45.100 -0.002 0.000 0.705 355 G HN 0.540 nan 8.290 nan 0.000 0.496 356 A N 0.336 123.148 122.820 -0.013 0.000 2.511 356 A HA 0.506 4.812 4.320 -0.024 0.000 0.242 356 A C 1.231 178.799 177.584 -0.026 0.000 1.069 356 A CA 0.834 52.855 52.037 -0.027 0.000 0.763 356 A CB 0.268 19.252 19.000 -0.027 0.000 1.001 356 A HN 0.275 nan 8.150 nan 0.000 0.498 357 D N 0.530 120.899 120.400 -0.051 0.000 2.178 357 D HA -0.027 4.599 4.640 -0.024 0.000 0.202 357 D C 0.056 176.333 176.300 -0.039 0.000 0.974 357 D CA 1.302 55.271 54.000 -0.053 0.000 0.841 357 D CB 0.113 40.840 40.800 -0.123 0.000 0.953 357 D HN 0.533 nan 8.370 nan 0.000 0.478 358 C N 0.566 119.838 119.300 -0.046 0.000 2.888 358 C HA 0.538 4.983 4.460 -0.024 0.000 0.308 358 C C -0.106 174.868 174.990 -0.026 0.000 1.213 358 C CA -1.101 57.899 59.018 -0.030 0.000 1.461 358 C CB 1.891 29.611 27.740 -0.032 0.000 1.934 358 C HN 0.140 nan 8.230 nan 0.000 0.474 359 I N 0.293 120.859 120.570 -0.007 0.000 2.863 359 I HA 0.827 4.983 4.170 -0.024 0.000 0.311 359 I C -0.690 175.436 176.117 0.015 0.000 1.026 359 I CA -0.848 60.452 61.300 0.001 0.000 1.077 359 I CB 1.736 39.742 38.000 0.010 0.000 1.262 359 I HN 0.671 nan 8.210 nan 0.000 0.461 360 M N 3.447 123.060 119.600 0.023 0.000 2.572 360 M HA 0.626 5.091 4.480 -0.024 0.000 0.299 360 M C -2.056 174.273 176.300 0.050 0.000 1.205 360 M CA -0.623 54.704 55.300 0.045 0.000 0.876 360 M CB 2.826 35.455 32.600 0.048 0.000 1.728 360 M HN 0.597 nan 8.290 nan 0.000 0.458 361 L N 1.674 122.934 121.223 0.063 0.000 2.365 361 L HA 0.606 4.931 4.340 -0.024 0.000 0.273 361 L C -0.298 176.618 176.870 0.076 0.000 1.000 361 L CA -0.277 54.601 54.840 0.063 0.000 0.819 361 L CB 2.201 44.297 42.059 0.061 0.000 1.284 361 L HN 0.778 nan 8.230 nan 0.000 0.418 362 S N 0.725 116.469 115.700 0.073 0.000 3.541 362 S HA 0.201 4.657 4.470 -0.024 0.000 0.180 362 S C 1.547 176.191 174.600 0.074 0.000 0.887 362 S CA 0.331 58.580 58.200 0.082 0.000 1.264 362 S CB -0.201 63.049 63.200 0.083 0.000 0.873 362 S HN 0.870 nan 8.310 nan 0.000 0.809 363 G N 1.180 110.019 108.800 0.066 0.000 2.485 363 G HA2 -0.228 3.718 3.960 -0.024 0.000 0.221 363 G HA3 -0.228 3.718 3.960 -0.024 0.000 0.221 363 G C 0.959 175.891 174.900 0.054 0.000 1.115 363 G CA 1.294 46.427 45.100 0.055 0.000 0.751 363 G HN 0.564 nan 8.290 nan 0.000 0.567 364 E N -0.149 120.087 120.200 0.060 0.000 2.160 364 E HA -0.094 4.241 4.350 -0.024 0.000 0.195 364 E C 2.712 179.352 176.600 0.066 0.000 0.991 364 E CA 1.801 58.241 56.400 0.066 0.000 0.810 364 E CB -0.105 29.635 29.700 0.066 0.000 0.742 364 E HN 0.639 nan 8.360 nan 0.000 0.466 365 T N -3.465 111.126 114.554 0.062 0.000 2.978 365 T HA 0.396 4.731 4.350 -0.024 0.000 0.248 365 T C 1.926 176.658 174.700 0.054 0.000 1.018 365 T CA 0.176 62.310 62.100 0.057 0.000 1.026 365 T CB 0.177 69.080 68.868 0.058 0.000 1.032 365 T HN 0.120 nan 8.240 nan 0.000 0.485 366 A N 3.258 126.114 122.820 0.061 0.000 1.873 366 A HA 0.086 4.391 4.320 -0.024 0.000 0.215 366 A C 2.146 179.758 177.584 0.047 0.000 1.186 366 A CA 1.598 53.673 52.037 0.065 0.000 0.616 366 A CB -0.324 18.723 19.000 0.078 0.000 0.823 366 A HN 0.711 nan 8.150 nan 0.000 0.442 367 K N -1.927 118.493 120.400 0.033 0.000 2.585 367 K HA 0.279 4.584 4.320 -0.024 0.000 0.210 367 K C 0.717 177.317 176.600 0.001 0.000 1.294 367 K CA 0.300 56.595 56.287 0.013 0.000 1.025 367 K CB -0.035 32.466 32.500 0.003 0.000 1.076 367 K HN 0.255 nan 8.250 nan 0.000 0.613 368 G N 0.881 109.689 108.800 0.013 0.000 2.621 368 G HA2 0.070 4.015 3.960 -0.024 0.000 0.271 368 G HA3 0.070 4.015 3.960 -0.024 0.000 0.271 368 G C -0.194 174.675 174.900 -0.051 0.000 1.236 368 G CA -0.309 44.797 45.100 0.011 0.000 0.958 368 G HN 0.080 nan 8.290 nan 0.000 0.512 369 D N -1.277 119.057 120.400 -0.110 0.000 2.347 369 D HA 0.030 4.656 4.640 -0.024 0.000 0.213 369 D C -0.188 175.690 176.300 -0.704 0.000 0.985 369 D CA 1.066 54.809 54.000 -0.427 0.000 0.879 369 D CB 0.233 40.693 40.800 -0.566 0.000 0.919 369 D HN 0.362 nan 8.370 nan 0.000 0.526 370 Y N -0.559 119.751 120.300 0.017 0.000 2.477 370 Y HA 0.221 4.756 4.550 -0.024 0.000 0.340 370 Y C -1.786 174.127 175.900 0.022 0.000 0.987 370 Y CA -1.604 56.508 58.100 0.019 0.000 1.127 370 Y CB 1.360 39.831 38.460 0.018 0.000 1.139 370 Y HN -0.106 nan 8.280 nan 0.000 0.637 371 P HA -0.117 nan 4.420 nan 0.000 0.216 371 P C 1.458 178.806 177.300 0.080 0.000 1.153 371 P CA 1.281 64.430 63.100 0.081 0.000 0.844 371 P CB 0.686 32.413 31.700 0.046 0.000 0.787 372 L N -0.512 120.758 121.223 0.078 0.000 2.083 372 L HA -0.152 4.174 4.340 -0.024 0.000 0.209 372 L C 2.525 179.439 176.870 0.074 0.000 1.083 372 L CA 1.589 56.468 54.840 0.065 0.000 0.752 372 L CB -1.055 41.039 42.059 0.058 0.000 0.899 372 L HN -0.059 nan 8.230 nan 0.000 0.433 373 E N 0.462 120.725 120.200 0.104 0.000 2.077 373 E HA -0.172 4.163 4.350 -0.024 0.000 0.193 373 E C 2.302 178.946 176.600 0.073 0.000 0.989 373 E CA 1.325 57.779 56.400 0.089 0.000 0.800 373 E CB -0.295 29.465 29.700 0.101 0.000 0.746 373 E HN 0.441 nan 8.360 nan 0.000 0.452 374 A N 0.496 123.368 122.820 0.087 0.000 1.902 374 A HA -0.160 4.145 4.320 -0.024 0.000 0.217 374 A C 2.471 180.093 177.584 0.064 0.000 1.181 374 A CA 1.387 53.467 52.037 0.071 0.000 0.623 374 A CB -0.763 18.284 19.000 0.078 0.000 0.818 374 A HN 0.149 nan 8.150 nan 0.000 0.443 375 V N -0.059 119.892 119.914 0.063 0.000 2.261 375 V HA -0.290 3.815 4.120 -0.024 0.000 0.246 375 V C 2.642 178.780 176.094 0.074 0.000 1.047 375 V CA 2.381 64.716 62.300 0.057 0.000 1.015 375 V CB -0.810 31.036 31.823 0.038 0.000 0.642 375 V HN 0.543 nan 8.190 nan 0.000 0.446 376 R N -0.963 119.577 120.500 0.067 0.000 2.127 376 R HA -0.199 4.126 4.340 -0.024 0.000 0.238 376 R C 2.199 178.574 176.300 0.124 0.000 1.134 376 R CA 1.839 57.991 56.100 0.087 0.000 0.975 376 R CB -0.408 29.927 30.300 0.060 0.000 0.865 376 R HN 0.398 nan 8.270 nan 0.000 0.447 377 M N 0.827 120.477 119.600 0.084 0.000 2.156 377 M HA -0.123 4.343 4.480 -0.024 0.000 0.264 377 M C 1.819 178.157 176.300 0.064 0.000 1.067 377 M CA 1.716 57.055 55.300 0.064 0.000 1.131 377 M CB -0.100 32.524 32.600 0.039 0.000 1.368 377 M HN 0.027 nan 8.290 nan 0.000 0.416 378 Q N -1.448 118.395 119.800 0.071 0.000 2.124 378 Q HA -0.250 4.075 4.340 -0.024 0.000 0.202 378 Q C 2.088 178.134 176.000 0.077 0.000 0.977 378 Q CA 1.932 57.772 55.803 0.062 0.000 0.850 378 Q CB -0.475 28.299 28.738 0.059 0.000 0.901 378 Q HN 0.755 nan 8.270 nan 0.000 0.429 379 H N 0.524 119.608 119.070 0.024 0.000 2.353 379 H HA -0.073 4.512 4.556 0.047 0.000 0.300 379 H C 1.857 177.207 175.328 0.036 0.000 1.090 379 H CA 1.438 57.504 56.048 0.030 0.000 1.327 379 H CB -0.134 29.648 29.762 0.032 0.000 1.383 379 H HN 0.107 nan 8.280 nan 0.000 0.508 380 L N -0.346 120.859 121.223 -0.031 0.000 2.027 380 L HA -0.133 4.193 4.340 -0.024 0.000 0.206 380 L C 2.465 179.288 176.870 -0.080 0.000 1.074 380 L CA 1.422 56.216 54.840 -0.077 0.000 0.745 380 L CB -0.322 41.754 42.059 0.029 0.000 0.898 380 L HN 0.345 nan 8.230 nan 0.000 0.433 381 I N -0.245 120.305 120.570 -0.033 0.000 2.202 381 I HA -0.230 3.925 4.170 -0.024 0.000 0.242 381 I C 2.795 178.896 176.117 -0.027 0.000 1.091 381 I CA 1.110 62.399 61.300 -0.019 0.000 1.368 381 I CB -0.523 37.477 38.000 -0.000 0.000 1.058 381 I HN 0.152 nan 8.210 nan 0.000 0.410 382 A N 0.641 123.441 122.820 -0.034 0.000 1.978 382 A HA -0.262 4.043 4.320 -0.024 0.000 0.220 382 A C 2.440 180.003 177.584 -0.036 0.000 1.170 382 A CA 1.934 53.956 52.037 -0.025 0.000 0.636 382 A CB -0.665 18.324 19.000 -0.018 0.000 0.810 382 A HN 0.359 nan 8.150 nan 0.000 0.448 383 R N -0.718 119.724 120.500 -0.097 0.000 2.075 383 R HA -0.076 4.250 4.340 -0.024 0.000 0.226 383 R C 2.056 178.339 176.300 -0.029 0.000 1.114 383 R CA 1.174 57.220 56.100 -0.091 0.000 0.972 383 R CB -0.141 30.033 30.300 -0.210 0.000 0.869 383 R HN 0.502 nan 8.270 nan 0.000 0.437 384 E N 0.389 120.572 120.200 -0.029 0.000 2.058 384 E HA -0.194 4.142 4.350 -0.024 0.000 0.194 384 E C 1.885 178.500 176.600 0.026 0.000 0.997 384 E CA 1.458 57.859 56.400 0.001 0.000 0.801 384 E CB -0.268 29.430 29.700 -0.004 0.000 0.746 384 E HN 0.424 nan 8.360 nan 0.000 0.450 385 A N 1.326 124.160 122.820 0.024 0.000 1.933 385 A HA -0.203 4.102 4.320 -0.024 0.000 0.218 385 A C 2.015 179.639 177.584 0.066 0.000 1.175 385 A CA 1.511 53.574 52.037 0.043 0.000 0.628 385 A CB -0.437 18.583 19.000 0.032 0.000 0.814 385 A HN 0.210 nan 8.150 nan 0.000 0.444 386 E N -0.183 120.057 120.200 0.067 0.000 2.110 386 E HA -0.097 4.239 4.350 -0.024 0.000 0.193 386 E C 2.243 178.950 176.600 0.177 0.000 0.988 386 E CA 0.975 57.441 56.400 0.110 0.000 0.804 386 E CB -0.275 29.486 29.700 0.102 0.000 0.745 386 E HN 0.629 nan 8.360 nan 0.000 0.458 387 A N 1.206 124.113 122.820 0.145 0.000 1.969 387 A HA -0.043 4.262 4.320 -0.024 0.000 0.218 387 A C 2.288 180.000 177.584 0.212 0.000 1.169 387 A CA 1.442 53.587 52.037 0.181 0.000 0.635 387 A CB -0.419 18.647 19.000 0.110 0.000 0.810 387 A HN 0.276 nan 8.150 nan 0.000 0.445 388 A N -0.717 122.198 122.820 0.158 0.000 2.206 388 A HA 0.307 4.613 4.320 -0.024 0.000 0.211 388 A C 0.886 178.638 177.584 0.280 0.000 1.158 388 A CA -0.072 52.072 52.037 0.179 0.000 0.761 388 A CB -0.495 18.568 19.000 0.105 0.000 0.801 388 A HN 0.472 nan 8.150 nan 0.000 0.473 389 I N -0.787 119.863 120.570 0.133 0.000 2.754 389 I HA -0.051 4.104 4.170 -0.024 0.000 0.285 389 I C 0.357 176.434 176.117 -0.066 0.000 1.166 389 I CA -0.128 61.152 61.300 -0.033 0.000 1.417 389 I CB 0.456 38.253 38.000 -0.337 0.000 1.382 389 I HN 0.330 nan 8.210 nan 0.000 0.588 390 Y N 5.862 125.988 120.300 -0.290 0.000 2.724 390 Y HA 0.170 4.701 4.550 -0.031 0.000 0.332 390 Y C 1.082 176.855 175.900 -0.211 0.000 1.276 390 Y CA -0.613 57.213 58.100 -0.456 0.000 1.597 390 Y CB -0.668 37.504 38.460 -0.480 0.000 1.584 390 Y HN 0.524 nan 8.280 nan 0.000 0.478 391 H N 1.519 120.546 119.070 -0.072 0.000 2.422 391 H HA -0.189 4.348 4.556 -0.033 0.000 0.298 391 H C 1.928 177.054 175.328 -0.335 0.000 1.098 391 H CA 1.902 57.882 56.048 -0.114 0.000 1.315 391 H CB 0.171 29.932 29.762 -0.001 0.000 1.382 391 H HN 0.560 nan 8.280 nan 0.000 0.523 392 L N 0.780 121.775 121.223 -0.380 0.000 1.990 392 L HA -0.254 4.071 4.340 -0.024 0.000 0.213 392 L C 2.318 178.908 176.870 -0.467 0.000 1.072 392 L CA 1.951 56.515 54.840 -0.460 0.000 0.755 392 L CB -0.638 41.137 42.059 -0.473 0.000 0.889 392 L HN 0.315 nan 8.230 nan 0.000 0.432 393 Q N -1.678 117.667 119.800 -0.759 0.000 2.212 393 Q HA -0.145 4.180 4.340 -0.024 0.000 0.199 393 Q C 2.184 178.059 176.000 -0.208 0.000 0.950 393 Q CA 1.057 56.613 55.803 -0.412 0.000 0.863 393 Q CB -0.080 28.453 28.738 -0.341 0.000 0.944 393 Q HN 0.484 nan 8.270 nan 0.000 0.465 394 L N 0.162 121.278 121.223 -0.179 0.000 2.017 394 L HA -0.133 4.192 4.340 -0.024 0.000 0.208 394 L C 1.955 178.857 176.870 0.053 0.000 1.073 394 L CA 1.836 56.651 54.840 -0.043 0.000 0.745 394 L CB -0.765 41.287 42.059 -0.011 0.000 0.894 394 L HN 0.361 nan 8.230 nan 0.000 0.432 395 F N 0.178 120.079 119.950 -0.082 0.000 2.146 395 F HA -0.190 4.322 4.527 -0.025 0.000 0.298 395 F C 2.325 178.112 175.800 -0.023 0.000 1.096 395 F CA 1.646 59.637 58.000 -0.014 0.000 1.275 395 F CB -0.026 38.874 39.000 -0.166 0.000 1.008 395 F HN 0.198 nan 8.300 nan 0.000 0.480 396 E N 0.188 120.296 120.200 -0.153 0.000 2.070 396 E HA -0.271 4.065 4.350 -0.024 0.000 0.197 396 E C 2.042 178.534 176.600 -0.180 0.000 1.004 396 E CA 1.922 58.199 56.400 -0.205 0.000 0.805 396 E CB -0.244 29.376 29.700 -0.133 0.000 0.744 396 E HN 0.597 nan 8.360 nan 0.000 0.451 397 E N 0.317 120.444 120.200 -0.121 0.000 2.152 397 E HA -0.115 4.220 4.350 -0.024 0.000 0.192 397 E C 2.225 178.780 176.600 -0.076 0.000 0.983 397 E CA 0.449 56.797 56.400 -0.086 0.000 0.818 397 E CB 0.041 29.701 29.700 -0.066 0.000 0.758 397 E HN 0.246 nan 8.360 nan 0.000 0.467 398 L N 0.961 122.143 121.223 -0.069 0.000 2.056 398 L HA -0.153 4.172 4.340 -0.024 0.000 0.207 398 L C 2.726 179.606 176.870 0.017 0.000 1.078 398 L CA 1.278 56.102 54.840 -0.028 0.000 0.749 398 L CB -0.322 41.759 42.059 0.037 0.000 0.901 398 L HN 0.127 nan 8.230 nan 0.000 0.433 399 R N -0.271 120.177 120.500 -0.088 0.000 2.153 399 R HA -0.065 4.260 4.340 -0.024 0.000 0.218 399 R C 2.084 178.343 176.300 -0.068 0.000 1.072 399 R CA 0.553 56.606 56.100 -0.079 0.000 0.990 399 R CB -0.393 29.665 30.300 -0.402 0.000 0.889 399 R HN 0.186 nan 8.270 nan 0.000 0.452 400 R N 0.768 121.213 120.500 -0.091 0.000 2.293 400 R HA 0.031 4.356 4.340 -0.024 0.000 0.219 400 R C 1.582 177.865 176.300 -0.029 0.000 1.091 400 R CA 0.955 57.020 56.100 -0.059 0.000 1.004 400 R CB -0.046 30.217 30.300 -0.062 0.000 0.865 400 R HN 0.381 nan 8.270 nan 0.000 0.469 401 L N -0.766 120.448 121.223 -0.015 0.000 2.575 401 L HA 0.257 4.583 4.340 -0.024 0.000 0.228 401 L C 0.860 177.747 176.870 0.028 0.000 1.075 401 L CA -0.316 54.523 54.840 -0.001 0.000 0.867 401 L CB -0.065 41.985 42.059 -0.014 0.000 1.097 401 L HN -0.068 nan 8.230 nan 0.000 0.485 402 A N 2.444 125.309 122.820 0.075 0.000 2.519 402 A HA 0.155 4.461 4.320 -0.024 0.000 0.275 402 A C -2.068 175.562 177.584 0.077 0.000 1.082 402 A CA -0.611 51.514 52.037 0.146 0.000 0.841 402 A CB -1.198 17.943 19.000 0.234 0.000 0.984 402 A HN 0.049 nan 8.150 nan 0.000 0.531 403 P HA 0.153 nan 4.420 nan 0.000 0.272 403 P C -0.041 177.282 177.300 0.038 0.000 1.223 403 P CA -0.203 62.922 63.100 0.040 0.000 0.784 403 P CB 0.469 32.191 31.700 0.036 0.000 0.923 404 I N 1.086 121.670 120.570 0.023 0.000 2.212 404 I HA 0.110 4.266 4.170 -0.024 0.000 0.285 404 I C 1.469 177.598 176.117 0.020 0.000 1.116 404 I CA -0.015 61.296 61.300 0.018 0.000 1.644 404 I CB -1.260 36.746 38.000 0.009 0.000 1.485 404 I HN 0.454 nan 8.210 nan 0.000 0.728 405 T N 0.749 115.320 114.554 0.028 0.000 2.726 405 T HA 0.438 4.773 4.350 -0.024 0.000 0.294 405 T C 1.277 175.991 174.700 0.024 0.000 1.013 405 T CA 0.246 62.361 62.100 0.026 0.000 0.996 405 T CB 0.547 69.435 68.868 0.034 0.000 1.016 405 T HN 0.538 nan 8.240 nan 0.000 0.529 406 S N -0.129 115.584 115.700 0.022 0.000 2.575 406 S HA 0.241 4.696 4.470 -0.024 0.000 0.215 406 S C 0.902 175.518 174.600 0.027 0.000 0.966 406 S CA 0.054 58.267 58.200 0.020 0.000 0.911 406 S CB -0.045 63.164 63.200 0.017 0.000 0.780 406 S HN 0.777 nan 8.310 nan 0.000 0.514 407 D N 2.346 122.766 120.400 0.032 0.000 2.389 407 D HA 0.137 4.763 4.640 -0.024 0.000 0.263 407 D C -1.618 174.710 176.300 0.046 0.000 1.255 407 D CA -1.695 52.328 54.000 0.038 0.000 0.914 407 D CB 1.369 42.193 40.800 0.039 0.000 1.116 407 D HN 0.071 nan 8.370 nan 0.000 0.502 408 P HA -0.112 nan 4.420 nan 0.000 0.219 408 P C 1.380 178.724 177.300 0.073 0.000 1.150 408 P CA 1.226 64.364 63.100 0.064 0.000 0.814 408 P CB -0.033 31.719 31.700 0.086 0.000 0.787 409 T N -2.318 112.280 114.554 0.073 0.000 2.788 409 T HA -0.149 4.187 4.350 -0.024 0.000 0.268 409 T C 1.715 176.457 174.700 0.070 0.000 1.044 409 T CA 1.198 63.341 62.100 0.071 0.000 1.139 409 T CB -0.886 68.010 68.868 0.046 0.000 0.867 409 T HN 0.191 nan 8.240 nan 0.000 0.454 410 E N 1.362 121.606 120.200 0.073 0.000 2.107 410 E HA 0.112 4.448 4.350 -0.024 0.000 0.191 410 E C 2.681 179.315 176.600 0.057 0.000 0.982 410 E CA 0.814 57.273 56.400 0.097 0.000 0.809 410 E CB -0.331 29.437 29.700 0.112 0.000 0.756 410 E HN 0.678 nan 8.360 nan 0.000 0.459 411 A N 0.907 123.751 122.820 0.040 0.000 1.933 411 A HA -0.177 4.128 4.320 -0.024 0.000 0.218 411 A C 2.343 179.934 177.584 0.013 0.000 1.175 411 A CA 1.841 53.887 52.037 0.015 0.000 0.628 411 A CB -0.787 18.226 19.000 0.021 0.000 0.814 411 A HN 0.161 nan 8.150 nan 0.000 0.444 412 T N 0.049 114.624 114.554 0.034 0.000 2.857 412 T HA 0.076 4.411 4.350 -0.024 0.000 0.266 412 T C 2.221 176.939 174.700 0.029 0.000 1.048 412 T CA 1.309 63.432 62.100 0.038 0.000 1.139 412 T CB -0.361 68.544 68.868 0.063 0.000 0.874 412 T HN 0.582 nan 8.240 nan 0.000 0.455 413 A N 0.727 123.571 122.820 0.040 0.000 1.902 413 A HA -0.025 4.280 4.320 -0.024 0.000 0.217 413 A C 2.546 180.129 177.584 -0.001 0.000 1.181 413 A CA 1.318 53.387 52.037 0.053 0.000 0.623 413 A CB -1.064 18.007 19.000 0.119 0.000 0.818 413 A HN 0.340 nan 8.150 nan 0.000 0.443 414 V N -0.148 119.705 119.914 -0.101 0.000 2.453 414 V HA -0.044 4.061 4.120 -0.024 0.000 0.247 414 V C 2.497 178.563 176.094 -0.047 0.000 1.048 414 V CA 2.082 64.234 62.300 -0.246 0.000 1.049 414 V CB -0.779 30.766 31.823 -0.463 0.000 0.672 414 V HN 0.564 nan 8.190 nan 0.000 0.457 415 G N -0.521 108.266 108.800 -0.022 0.000 2.440 415 G HA2 -0.261 3.684 3.960 -0.024 0.000 0.218 415 G HA3 -0.261 3.684 3.960 -0.024 0.000 0.218 415 G C 1.763 176.663 174.900 -0.001 0.000 1.154 415 G CA 1.093 46.198 45.100 0.008 0.000 0.767 415 G HN 0.686 nan 8.290 nan 0.000 0.552 416 A N 0.130 122.941 122.820 -0.014 0.000 1.877 416 A HA 0.056 4.361 4.320 -0.024 0.000 0.216 416 A C 2.628 180.162 177.584 -0.083 0.000 1.186 416 A CA 1.960 53.975 52.037 -0.036 0.000 0.620 416 A CB -0.700 18.288 19.000 -0.021 0.000 0.822 416 A HN 0.284 nan 8.150 nan 0.000 0.443 417 V N 0.145 120.012 119.914 -0.077 0.000 2.295 417 V HA -0.258 3.848 4.120 -0.024 0.000 0.246 417 V C 2.600 178.546 176.094 -0.245 0.000 1.049 417 V CA 2.457 64.643 62.300 -0.191 0.000 1.024 417 V CB -0.824 30.976 31.823 -0.039 0.000 0.648 417 V HN 0.736 nan 8.190 nan 0.000 0.447 418 E N 0.971 121.138 120.200 -0.054 0.000 2.077 418 E HA -0.191 4.144 4.350 -0.024 0.000 0.193 418 E C 2.103 178.714 176.600 0.018 0.000 0.989 418 E CA 1.737 58.165 56.400 0.046 0.000 0.800 418 E CB -0.512 29.298 29.700 0.183 0.000 0.746 418 E HN 0.512 nan 8.360 nan 0.000 0.452 419 A N 0.297 123.101 122.820 -0.027 0.000 1.933 419 A HA -0.186 4.120 4.320 -0.024 0.000 0.218 419 A C 2.406 179.936 177.584 -0.091 0.000 1.175 419 A CA 2.242 54.254 52.037 -0.040 0.000 0.628 419 A CB -1.060 17.915 19.000 -0.042 0.000 0.814 419 A HN 0.449 nan 8.150 nan 0.000 0.444 420 S N -0.899 114.690 115.700 -0.185 0.000 2.382 420 S HA -0.149 4.307 4.470 -0.024 0.000 0.228 420 S C 1.693 176.102 174.600 -0.319 0.000 1.027 420 S CA 1.515 59.542 58.200 -0.288 0.000 0.991 420 S CB -0.750 62.202 63.200 -0.414 0.000 0.823 420 S HN 0.349 nan 8.310 nan 0.000 0.469 421 F N 2.219 122.054 119.950 -0.192 0.000 2.206 421 F HA 0.233 4.742 4.527 -0.031 0.000 0.298 421 F C 2.535 178.270 175.800 -0.110 0.000 1.090 421 F CA 1.082 58.971 58.000 -0.185 0.000 1.323 421 F CB -0.577 38.266 39.000 -0.262 0.000 1.028 421 F HN 0.200 nan 8.300 nan 0.000 0.492 422 K N 0.832 121.283 120.400 0.084 0.000 2.057 422 K HA -0.138 4.168 4.320 -0.024 0.000 0.206 422 K C 1.841 178.453 176.600 0.019 0.000 1.050 422 K CA 1.867 58.184 56.287 0.049 0.000 0.935 422 K CB -0.720 31.799 32.500 0.033 0.000 0.715 422 K HN 0.396 nan 8.250 nan 0.000 0.439 423 C N -1.969 117.324 119.300 -0.013 0.000 3.038 423 C HA 0.423 4.868 4.460 -0.024 0.000 0.279 423 C C 0.699 175.668 174.990 -0.034 0.000 1.276 423 C CA -0.768 58.235 59.018 -0.024 0.000 1.697 423 C CB -1.849 25.867 27.740 -0.040 0.000 2.032 423 C HN 0.522 nan 8.230 nan 0.000 0.636 424 C N 3.907 123.184 119.300 -0.038 0.000 3.514 424 C HA -0.072 4.373 4.460 -0.024 0.000 0.286 424 C C 0.833 175.779 174.990 -0.073 0.000 1.302 424 C CA 0.738 59.727 59.018 -0.049 0.000 2.239 424 C CB -2.938 24.798 27.740 -0.007 0.000 1.429 424 C HN 1.034 nan 8.230 nan 0.000 0.565 425 S N 1.757 117.387 115.700 -0.117 0.000 2.584 425 S HA 0.541 4.996 4.470 -0.024 0.000 0.273 425 S C 1.404 175.946 174.600 -0.097 0.000 1.311 425 S CA 0.170 58.299 58.200 -0.118 0.000 1.034 425 S CB 1.775 64.885 63.200 -0.150 0.000 0.939 425 S HN 1.458 nan 8.310 nan 0.000 0.513 426 G N 0.996 109.752 108.800 -0.073 0.000 2.448 426 G HA2 0.378 4.323 3.960 -0.024 0.000 0.219 426 G HA3 0.378 4.323 3.960 -0.024 0.000 0.219 426 G C 0.411 175.366 174.900 0.092 0.000 1.127 426 G CA 0.495 45.629 45.100 0.057 0.000 0.766 426 G HN 1.476 nan 8.290 nan 0.000 0.552 427 A N -1.301 121.489 122.820 -0.050 0.000 2.597 427 A HA 0.617 4.922 4.320 -0.024 0.000 0.292 427 A C -1.545 175.990 177.584 -0.083 0.000 1.057 427 A CA -0.738 51.291 52.037 -0.013 0.000 0.674 427 A CB 0.569 19.685 19.000 0.193 0.000 1.278 427 A HN 0.138 nan 8.150 nan 0.000 0.416 428 I N 1.635 122.177 120.570 -0.047 0.000 2.339 428 I HA 0.391 4.547 4.170 -0.024 0.000 0.290 428 I C -0.668 175.454 176.117 0.010 0.000 0.994 428 I CA -0.262 61.013 61.300 -0.042 0.000 1.191 428 I CB 1.345 39.317 38.000 -0.046 0.000 1.343 428 I HN 0.463 nan 8.210 nan 0.000 0.458 429 I N 7.156 127.725 120.570 -0.001 0.000 2.321 429 I HA 0.363 4.519 4.170 -0.024 0.000 0.291 429 I C -0.610 175.523 176.117 0.027 0.000 0.998 429 I CA -0.658 60.660 61.300 0.029 0.000 1.227 429 I CB 1.470 39.478 38.000 0.014 0.000 1.368 429 I HN 0.206 nan 8.210 nan 0.000 0.466 430 V N 7.271 127.212 119.914 0.044 0.000 2.483 430 V HA 0.361 4.467 4.120 -0.024 0.000 0.297 430 V C -0.003 176.116 176.094 0.042 0.000 1.027 430 V CA -0.694 61.627 62.300 0.036 0.000 0.855 430 V CB 1.837 33.677 31.823 0.028 0.000 0.995 430 V HN 0.480 nan 8.190 nan 0.000 0.424 431 L N 3.943 125.190 121.223 0.040 0.000 2.313 431 L HA 0.551 4.877 4.340 -0.024 0.000 0.282 431 L C 0.331 177.223 176.870 0.036 0.000 1.092 431 L CA 0.474 55.340 54.840 0.045 0.000 0.831 431 L CB 1.137 43.220 42.059 0.041 0.000 1.159 431 L HN 0.754 nan 8.230 nan 0.000 0.442 432 T N 2.352 116.920 114.554 0.024 0.000 2.971 432 T HA 0.282 4.617 4.350 -0.024 0.000 0.304 432 T C 0.529 175.228 174.700 -0.002 0.000 1.038 432 T CA -0.633 61.461 62.100 -0.011 0.000 1.007 432 T CB 1.537 70.362 68.868 -0.071 0.000 1.055 432 T HN 0.635 nan 8.240 nan 0.000 0.451 433 K N 1.568 121.967 120.400 -0.002 0.000 2.005 433 K HA 0.020 4.325 4.320 -0.024 0.000 0.206 433 K C 2.200 178.788 176.600 -0.020 0.000 1.044 433 K CA 1.357 57.646 56.287 0.003 0.000 0.942 433 K CB -0.051 32.458 32.500 0.014 0.000 0.727 433 K HN 0.641 nan 8.250 nan 0.000 0.439 434 S N -0.774 114.894 115.700 -0.053 0.000 2.528 434 S HA 0.157 4.612 4.470 -0.024 0.000 0.219 434 S C 1.535 176.051 174.600 -0.141 0.000 0.985 434 S CA 0.469 58.629 58.200 -0.065 0.000 0.914 434 S CB 0.520 63.680 63.200 -0.066 0.000 0.776 434 S HN 0.512 nan 8.310 nan 0.000 0.526 435 G N 2.148 110.809 108.800 -0.231 0.000 2.299 435 G HA2 -0.338 3.607 3.960 -0.024 0.000 0.237 435 G HA3 -0.338 3.607 3.960 -0.024 0.000 0.237 435 G C 1.124 175.450 174.900 -0.957 0.000 1.027 435 G CA 0.279 45.069 45.100 -0.516 0.000 0.619 435 G HN 0.466 nan 8.290 nan 0.000 0.513 436 R N 0.878 120.994 120.500 -0.640 0.000 2.113 436 R HA -0.093 4.232 4.340 -0.024 0.000 0.244 436 R C 2.816 178.945 176.300 -0.285 0.000 1.142 436 R CA 1.988 57.816 56.100 -0.454 0.000 0.953 436 R CB -0.623 29.574 30.300 -0.171 0.000 0.860 436 R HN 0.452 nan 8.270 nan 0.000 0.438 437 S N 0.484 116.070 115.700 -0.189 0.000 2.374 437 S HA -0.213 4.243 4.470 -0.024 0.000 0.227 437 S C 2.017 176.573 174.600 -0.073 0.000 1.037 437 S CA 1.521 59.670 58.200 -0.085 0.000 1.024 437 S CB -0.198 62.977 63.200 -0.041 0.000 0.861 437 S HN 0.539 nan 8.310 nan 0.000 0.456 438 A N 0.823 123.559 122.820 -0.139 0.000 1.970 438 A HA -0.032 4.273 4.320 -0.024 0.000 0.216 438 A C 1.635 179.192 177.584 -0.045 0.000 1.170 438 A CA 1.012 53.009 52.037 -0.066 0.000 0.645 438 A CB -0.791 18.179 19.000 -0.050 0.000 0.816 438 A HN 0.681 nan 8.150 nan 0.000 0.447 439 H N -0.489 118.414 119.070 -0.278 0.000 2.352 439 H HA -0.169 4.373 4.556 -0.024 0.000 0.299 439 H C 2.248 177.507 175.328 -0.115 0.000 1.097 439 H CA 1.426 57.199 56.048 -0.458 0.000 1.311 439 H CB -0.019 29.359 29.762 -0.640 0.000 1.377 439 H HN 0.573 nan 8.280 nan 0.000 0.504 440 Q N 0.387 120.237 119.800 0.083 0.000 2.181 440 Q HA -0.121 4.204 4.340 -0.024 0.000 0.205 440 Q C 2.538 178.674 176.000 0.227 0.000 0.980 440 Q CA 1.366 57.255 55.803 0.144 0.000 0.862 440 Q CB 0.127 28.936 28.738 0.119 0.000 0.905 440 Q HN 0.310 nan 8.270 nan 0.000 0.429 441 V N 0.635 120.652 119.914 0.170 0.000 2.283 441 V HA -0.226 3.880 4.120 -0.024 0.000 0.243 441 V C 2.278 178.505 176.094 0.223 0.000 1.039 441 V CA 1.679 64.099 62.300 0.200 0.000 1.016 441 V CB -1.001 30.887 31.823 0.108 0.000 0.650 441 V HN 0.374 nan 8.190 nan 0.000 0.449 442 A N 0.260 123.182 122.820 0.169 0.000 1.986 442 A HA -0.316 3.989 4.320 -0.024 0.000 0.220 442 A C 2.372 180.066 177.584 0.184 0.000 1.171 442 A CA 2.281 54.429 52.037 0.185 0.000 0.640 442 A CB -0.713 18.417 19.000 0.216 0.000 0.811 442 A HN 0.513 nan 8.150 nan 0.000 0.451 443 R N -2.017 118.571 120.500 0.147 0.000 2.170 443 R HA -0.183 4.143 4.340 -0.024 0.000 0.242 443 R C 0.978 177.179 176.300 -0.165 0.000 1.145 443 R CA 1.772 57.862 56.100 -0.016 0.000 0.984 443 R CB -0.300 29.934 30.300 -0.111 0.000 0.869 443 R HN 0.622 nan 8.270 nan 0.000 0.455 444 Y N -0.069 120.356 120.300 0.210 0.000 2.457 444 Y HA 0.275 4.810 4.550 -0.026 0.000 0.263 444 Y C 0.117 176.236 175.900 0.365 0.000 1.164 444 Y CA -0.250 58.039 58.100 0.315 0.000 1.274 444 Y CB 0.626 39.335 38.460 0.415 0.000 1.097 444 Y HN -0.089 nan 8.280 nan 0.000 0.523 445 R N -0.334 120.370 120.500 0.340 0.000 3.201 445 R HA -0.133 4.193 4.340 -0.024 0.000 0.254 445 R C -2.983 173.523 176.300 0.343 0.000 0.978 445 R CA 0.160 56.447 56.100 0.312 0.000 0.661 445 R CB -2.158 28.323 30.300 0.302 0.000 1.170 445 R HN 0.266 nan 8.270 nan 0.000 0.430 446 P HA 0.030 nan 4.420 nan 0.000 0.270 446 P C 0.774 177.977 177.300 -0.162 0.000 1.223 446 P CA -0.191 62.778 63.100 -0.219 0.000 0.785 446 P CB 0.567 32.075 31.700 -0.322 0.000 0.923 447 R N 1.513 121.725 120.500 -0.479 0.000 2.073 447 R HA 0.038 4.364 4.340 -0.024 0.000 0.229 447 R C 0.804 176.983 176.300 -0.202 0.000 1.120 447 R CA 0.741 56.625 56.100 -0.361 0.000 0.967 447 R CB -0.552 29.459 30.300 -0.481 0.000 0.862 447 R HN 0.620 nan 8.270 nan 0.000 0.436 448 A N 2.470 125.123 122.820 -0.278 0.000 2.445 448 A HA 0.263 4.568 4.320 -0.024 0.000 0.242 448 A C -2.222 175.301 177.584 -0.101 0.000 1.075 448 A CA -1.281 50.644 52.037 -0.187 0.000 0.777 448 A CB -0.025 18.846 19.000 -0.216 0.000 1.013 448 A HN 0.248 nan 8.150 nan 0.000 0.493 449 P HA 0.213 nan 4.420 nan 0.000 0.271 449 P C -0.801 176.534 177.300 0.058 0.000 1.216 449 P CA 0.266 63.350 63.100 -0.027 0.000 0.776 449 P CB 0.432 31.811 31.700 -0.535 0.000 0.881 450 I N 3.771 124.469 120.570 0.214 0.000 2.307 450 I HA 0.245 4.401 4.170 -0.024 0.000 0.287 450 I C 0.666 176.929 176.117 0.243 0.000 1.054 450 I CA -0.447 60.956 61.300 0.172 0.000 1.218 450 I CB 0.195 38.281 38.000 0.144 0.000 1.398 450 I HN 0.119 nan 8.210 nan 0.000 0.475 451 I N 6.498 127.175 120.570 0.177 0.000 2.329 451 I HA 0.246 4.402 4.170 -0.024 0.000 0.295 451 I C 0.719 176.919 176.117 0.137 0.000 1.109 451 I CA -0.114 61.297 61.300 0.185 0.000 1.297 451 I CB 0.552 38.644 38.000 0.153 0.000 1.433 451 I HN 0.583 nan 8.210 nan 0.000 0.509 452 A N 7.437 130.341 122.820 0.140 0.000 2.316 452 A HA 0.530 4.836 4.320 -0.024 0.000 0.311 452 A C -0.133 177.517 177.584 0.110 0.000 1.339 452 A CA -0.402 51.691 52.037 0.094 0.000 0.960 452 A CB 0.209 19.247 19.000 0.064 0.000 1.152 452 A HN 0.480 nan 8.150 nan 0.000 0.547 453 V N 2.818 122.801 119.914 0.116 0.000 2.432 453 V HA 0.641 4.746 4.120 -0.024 0.000 0.275 453 V C 0.586 176.752 176.094 0.120 0.000 1.043 453 V CA -0.056 62.345 62.300 0.168 0.000 0.925 453 V CB 1.082 33.028 31.823 0.206 0.000 0.985 453 V HN 0.916 nan 8.190 nan 0.000 0.466 454 T N 4.169 118.798 114.554 0.126 0.000 2.923 454 T HA 0.396 4.731 4.350 -0.024 0.000 0.311 454 T C 0.511 175.249 174.700 0.063 0.000 1.183 454 T CA -0.654 61.492 62.100 0.077 0.000 1.020 454 T CB 1.703 70.607 68.868 0.060 0.000 1.165 454 T HN 0.659 nan 8.240 nan 0.000 0.482 455 R N 1.709 122.229 120.500 0.034 0.000 2.317 455 R HA 0.175 4.500 4.340 -0.024 0.000 0.208 455 R C 0.424 176.738 176.300 0.023 0.000 0.914 455 R CA -0.159 55.948 56.100 0.012 0.000 1.060 455 R CB 0.157 30.455 30.300 -0.003 0.000 1.015 455 R HN 0.367 nan 8.270 nan 0.000 0.498 456 N N 1.513 120.234 118.700 0.036 0.000 2.414 456 N HA 0.083 4.809 4.740 -0.024 0.000 0.256 456 N C -2.083 173.461 175.510 0.056 0.000 1.029 456 N CA -2.070 51.002 53.050 0.037 0.000 0.948 456 N CB 1.790 40.296 38.487 0.032 0.000 1.102 456 N HN -0.183 nan 8.380 nan 0.000 0.496 457 P HA -0.134 nan 4.420 nan 0.000 0.216 457 P C 1.205 178.559 177.300 0.090 0.000 1.153 457 P CA 1.169 64.321 63.100 0.087 0.000 0.848 457 P CB 0.433 32.176 31.700 0.071 0.000 0.787 458 Q N -0.759 119.082 119.800 0.069 0.000 2.050 458 Q HA -0.133 4.192 4.340 -0.024 0.000 0.202 458 Q C 1.923 177.971 176.000 0.080 0.000 0.980 458 Q CA 2.141 57.986 55.803 0.070 0.000 0.840 458 Q CB -0.680 28.089 28.738 0.053 0.000 0.898 458 Q HN 0.125 nan 8.270 nan 0.000 0.424 459 T N 0.704 115.300 114.554 0.069 0.000 2.699 459 T HA -0.243 4.092 4.350 -0.024 0.000 0.268 459 T C 1.720 176.462 174.700 0.070 0.000 1.036 459 T CA 1.465 63.606 62.100 0.068 0.000 1.147 459 T CB -0.425 68.465 68.868 0.036 0.000 0.862 459 T HN 0.483 nan 8.240 nan 0.000 0.446 460 A N 1.493 124.354 122.820 0.068 0.000 1.898 460 A HA -0.084 4.221 4.320 -0.024 0.000 0.216 460 A C 2.395 179.985 177.584 0.010 0.000 1.181 460 A CA 1.347 53.413 52.037 0.049 0.000 0.620 460 A CB -0.456 18.608 19.000 0.106 0.000 0.819 460 A HN 0.419 nan 8.150 nan 0.000 0.442 461 R N -0.646 119.906 120.500 0.087 0.000 2.075 461 R HA -0.115 4.211 4.340 -0.024 0.000 0.232 461 R C 2.276 178.673 176.300 0.163 0.000 1.126 461 R CA 1.616 57.806 56.100 0.149 0.000 0.963 461 R CB -0.290 30.098 30.300 0.146 0.000 0.858 461 R HN 0.655 nan 8.270 nan 0.000 0.435 462 Q N -0.248 119.633 119.800 0.135 0.000 2.435 462 Q HA 0.039 4.365 4.340 -0.024 0.000 0.207 462 Q C 1.881 178.010 176.000 0.215 0.000 0.956 462 Q CA 0.768 56.674 55.803 0.171 0.000 0.917 462 Q CB 0.233 29.073 28.738 0.170 0.000 0.997 462 Q HN 0.330 nan 8.270 nan 0.000 0.497 463 A N 0.436 123.344 122.820 0.146 0.000 2.015 463 A HA -0.186 4.120 4.320 -0.024 0.000 0.219 463 A C 1.438 179.110 177.584 0.147 0.000 1.163 463 A CA 0.951 53.089 52.037 0.168 0.000 0.646 463 A CB -0.496 18.524 19.000 0.033 0.000 0.806 463 A HN 0.353 nan 8.150 nan 0.000 0.448 464 H N -0.189 118.958 119.070 0.128 0.000 2.492 464 H HA -0.072 4.468 4.556 -0.027 0.000 0.296 464 H C 1.719 177.077 175.328 0.050 0.000 1.095 464 H CA 1.314 57.395 56.048 0.056 0.000 1.281 464 H CB -0.252 29.530 29.762 0.032 0.000 1.374 464 H HN 0.441 nan 8.280 nan 0.000 0.545 465 L N -0.225 121.108 121.223 0.183 0.000 2.456 465 L HA -0.110 4.216 4.340 -0.024 0.000 0.224 465 L C 0.059 176.827 176.870 -0.170 0.000 1.148 465 L CA 0.494 55.330 54.840 -0.007 0.000 0.825 465 L CB -0.106 41.895 42.059 -0.098 0.000 0.937 465 L HN 0.127 nan 8.230 nan 0.000 0.450 466 Y N -0.535 119.751 120.300 -0.024 0.000 2.331 466 Y HA 0.353 4.887 4.550 -0.027 0.000 0.338 466 Y C 0.592 176.485 175.900 -0.012 0.000 0.992 466 Y CA -1.204 56.875 58.100 -0.034 0.000 1.121 466 Y CB 0.882 39.319 38.460 -0.038 0.000 1.184 466 Y HN -0.104 nan 8.280 nan 0.000 0.469 467 R N 1.862 122.425 120.500 0.105 0.000 2.494 467 R HA 0.221 4.546 4.340 -0.024 0.000 0.291 467 R C 1.157 177.517 176.300 0.099 0.000 0.953 467 R CA 1.353 57.497 56.100 0.074 0.000 1.098 467 R CB -0.508 29.837 30.300 0.074 0.000 0.911 467 R HN 0.979 nan 8.270 nan 0.000 0.407 468 G N 3.827 112.651 108.800 0.039 0.000 2.225 468 G HA2 -0.289 3.657 3.960 -0.024 0.000 0.254 468 G HA3 -0.289 3.657 3.960 -0.024 0.000 0.254 468 G C 0.259 175.228 174.900 0.114 0.000 0.988 468 G CA 0.212 45.366 45.100 0.089 0.000 0.625 468 G HN 0.581 nan 8.290 nan 0.000 0.527 469 I N 1.190 121.791 120.570 0.052 0.000 2.396 469 I HA 0.378 4.533 4.170 -0.024 0.000 0.289 469 I C -0.194 175.890 176.117 -0.055 0.000 1.056 469 I CA -0.253 61.100 61.300 0.088 0.000 1.365 469 I CB 0.340 38.399 38.000 0.099 0.000 1.407 469 I HN -0.039 nan 8.210 nan 0.000 0.509 470 F N 8.157 128.150 119.950 0.072 0.000 2.293 470 F HA 0.352 4.857 4.527 -0.037 0.000 0.370 470 F C -2.028 173.796 175.800 0.040 0.000 1.090 470 F CA -2.713 55.341 58.000 0.090 0.000 1.133 470 F CB 0.689 39.795 39.000 0.177 0.000 1.360 470 F HN 0.262 nan 8.300 nan 0.000 0.489 471 P HA 0.235 nan 4.420 nan 0.000 0.281 471 P C -0.818 176.548 177.300 0.112 0.000 1.252 471 P CA -0.196 62.927 63.100 0.038 0.000 0.778 471 P CB 1.779 33.405 31.700 -0.123 0.000 0.895 472 V N 2.117 122.131 119.914 0.167 0.000 2.680 472 V HA 0.560 4.666 4.120 -0.024 0.000 0.309 472 V C -0.701 175.607 176.094 0.357 0.000 1.052 472 V CA -1.228 61.223 62.300 0.252 0.000 0.908 472 V CB 1.881 33.792 31.823 0.147 0.000 1.001 472 V HN 0.293 nan 8.190 nan 0.000 0.431 473 L N 6.014 127.487 121.223 0.417 0.000 2.283 473 L HA 0.588 4.913 4.340 -0.024 0.000 0.281 473 L C 0.031 176.999 176.870 0.163 0.000 1.033 473 L CA -0.105 54.906 54.840 0.285 0.000 0.848 473 L CB 0.429 42.660 42.059 0.288 0.000 1.226 473 L HN 1.100 nan 8.230 nan 0.000 0.429 474 C N 5.572 124.854 119.300 -0.031 0.000 2.632 474 C HA 0.263 4.708 4.460 -0.024 0.000 0.415 474 C C 1.397 176.212 174.990 -0.292 0.000 1.332 474 C CA -0.317 58.393 59.018 -0.514 0.000 1.874 474 C CB -0.328 27.148 27.740 -0.440 0.000 2.596 474 C HN 0.931 nan 8.230 nan 0.000 0.590 475 K N 2.670 122.870 120.400 -0.334 0.000 2.402 475 K HA 0.124 4.429 4.320 -0.024 0.000 0.203 475 K C 0.055 176.554 176.600 -0.169 0.000 1.077 475 K CA -0.224 55.948 56.287 -0.192 0.000 1.051 475 K CB 0.142 32.549 32.500 -0.154 0.000 0.907 475 K HN 0.743 nan 8.250 nan 0.000 0.554 476 D N 3.601 123.869 120.400 -0.220 0.000 2.506 476 D HA 0.021 4.647 4.640 -0.024 0.000 0.234 476 D C -2.242 173.995 176.300 -0.104 0.000 1.143 476 D CA -0.539 53.370 54.000 -0.153 0.000 0.871 476 D CB 0.602 41.300 40.800 -0.170 0.000 1.190 476 D HN -0.023 nan 8.370 nan 0.000 0.459 477 P HA 0.011 nan 4.420 nan 0.000 0.272 477 P C -0.329 176.948 177.300 -0.038 0.000 1.230 477 P CA -0.481 62.591 63.100 -0.047 0.000 0.788 477 P CB 0.534 32.213 31.700 -0.035 0.000 0.949 478 V N 3.285 123.188 119.914 -0.019 0.000 2.485 478 V HA -0.025 4.081 4.120 -0.024 0.000 0.287 478 V C 0.862 176.958 176.094 0.004 0.000 1.022 478 V CA 0.092 62.393 62.300 0.001 0.000 1.067 478 V CB -0.393 31.444 31.823 0.022 0.000 0.967 478 V HN 0.456 nan 8.190 nan 0.000 0.479 479 Q N 3.699 123.500 119.800 0.001 0.000 2.421 479 Q HA 0.142 4.468 4.340 -0.024 0.000 0.255 479 Q C 1.281 177.298 176.000 0.028 0.000 1.013 479 Q CA 0.002 55.806 55.803 0.003 0.000 0.895 479 Q CB 0.752 29.481 28.738 -0.014 0.000 1.271 479 Q HN 0.719 nan 8.270 nan 0.000 0.460 480 E N 0.903 121.116 120.200 0.022 0.000 2.038 480 E HA -0.129 4.206 4.350 -0.024 0.000 0.195 480 E C 0.060 176.694 176.600 0.055 0.000 1.000 480 E CA 1.222 57.641 56.400 0.031 0.000 0.803 480 E CB 0.055 29.767 29.700 0.020 0.000 0.750 480 E HN 0.646 nan 8.360 nan 0.000 0.448 481 A N 0.319 123.171 122.820 0.053 0.000 2.363 481 A HA 0.071 4.376 4.320 -0.024 0.000 0.270 481 A C 0.206 177.862 177.584 0.120 0.000 1.121 481 A CA -0.309 51.777 52.037 0.082 0.000 0.800 481 A CB 0.197 19.228 19.000 0.051 0.000 1.052 481 A HN 0.432 nan 8.150 nan 0.000 0.493 482 W N 3.187 124.474 121.300 -0.022 0.000 2.379 482 W HA -0.090 4.556 4.660 -0.024 0.000 0.307 482 W C 2.054 178.563 176.519 -0.016 0.000 1.200 482 W CA 2.435 59.764 57.345 -0.026 0.000 1.297 482 W CB -0.242 29.193 29.460 -0.042 0.000 1.140 482 W HN 0.743 nan 8.180 nan 0.000 0.507 483 A N 0.504 123.305 122.820 -0.032 0.000 1.903 483 A HA -0.311 3.995 4.320 -0.024 0.000 0.219 483 A C 1.785 179.237 177.584 -0.219 0.000 1.191 483 A CA 2.334 54.250 52.037 -0.202 0.000 0.638 483 A CB -0.991 17.996 19.000 -0.022 0.000 0.823 483 A HN 0.519 nan 8.150 nan 0.000 0.451 484 E N -0.885 119.245 120.200 -0.116 0.000 2.106 484 E HA -0.195 4.141 4.350 -0.024 0.000 0.192 484 E C 1.756 178.278 176.600 -0.130 0.000 0.984 484 E CA 1.108 57.451 56.400 -0.095 0.000 0.806 484 E CB -0.211 29.463 29.700 -0.043 0.000 0.750 484 E HN 0.712 nan 8.360 nan 0.000 0.458 485 D N 0.066 120.369 120.400 -0.161 0.000 2.144 485 D HA -0.140 4.486 4.640 -0.024 0.000 0.199 485 D C 1.837 177.983 176.300 -0.257 0.000 0.984 485 D CA 0.750 54.647 54.000 -0.171 0.000 0.834 485 D CB 0.181 40.907 40.800 -0.122 0.000 0.955 485 D HN -0.057 nan 8.370 nan 0.000 0.465 486 V N 0.652 120.291 119.914 -0.458 0.000 2.270 486 V HA -0.212 3.894 4.120 -0.024 0.000 0.245 486 V C 1.786 177.742 176.094 -0.230 0.000 1.043 486 V CA 2.038 64.068 62.300 -0.449 0.000 1.014 486 V CB -0.532 30.847 31.823 -0.739 0.000 0.645 486 V HN 0.200 nan 8.190 nan 0.000 0.447 487 D N -0.032 120.250 120.400 -0.195 0.000 2.182 487 D HA -0.180 4.445 4.640 -0.024 0.000 0.201 487 D C 1.991 178.259 176.300 -0.053 0.000 0.986 487 D CA 1.182 55.120 54.000 -0.103 0.000 0.847 487 D CB -0.373 40.376 40.800 -0.085 0.000 0.942 487 D HN 0.427 nan 8.370 nan 0.000 0.467 488 L N 0.275 121.462 121.223 -0.060 0.000 2.083 488 L HA -0.153 4.173 4.340 -0.024 0.000 0.209 488 L C 2.109 178.999 176.870 0.033 0.000 1.083 488 L CA 1.385 56.214 54.840 -0.019 0.000 0.752 488 L CB 0.067 42.098 42.059 -0.045 0.000 0.899 488 L HN -0.090 nan 8.230 nan 0.000 0.433 489 R N -1.069 119.441 120.500 0.016 0.000 2.119 489 R HA -0.034 4.292 4.340 -0.024 0.000 0.222 489 R C 2.120 178.511 176.300 0.152 0.000 1.088 489 R CA 1.033 57.197 56.100 0.107 0.000 0.984 489 R CB -0.202 30.127 30.300 0.048 0.000 0.884 489 R HN 0.269 nan 8.270 nan 0.000 0.447 490 V N 1.821 121.770 119.914 0.058 0.000 2.358 490 V HA -0.234 3.871 4.120 -0.024 0.000 0.246 490 V C 1.732 177.865 176.094 0.065 0.000 1.047 490 V CA 1.641 63.967 62.300 0.044 0.000 1.035 490 V CB -0.454 31.364 31.823 -0.008 0.000 0.658 490 V HN 0.338 nan 8.190 nan 0.000 0.452 491 N N -0.295 118.447 118.700 0.071 0.000 2.188 491 N HA -0.144 4.581 4.740 -0.024 0.000 0.184 491 N C 1.706 177.293 175.510 0.129 0.000 1.018 491 N CA 1.343 54.440 53.050 0.079 0.000 0.858 491 N CB -0.407 38.116 38.487 0.060 0.000 0.989 491 N HN 0.507 nan 8.380 nan 0.000 0.426 492 F N 2.106 122.065 119.950 0.014 0.000 2.069 492 F HA -0.161 4.353 4.527 -0.022 0.000 0.298 492 F C 2.230 178.055 175.800 0.041 0.000 1.113 492 F CA 1.473 59.486 58.000 0.021 0.000 1.214 492 F CB -0.677 38.333 39.000 0.016 0.000 0.978 492 F HN 0.029 nan 8.300 nan 0.000 0.474 493 A N 0.598 123.363 122.820 -0.091 0.000 1.940 493 A HA -0.203 4.103 4.320 -0.024 0.000 0.219 493 A C 2.243 179.841 177.584 0.024 0.000 1.176 493 A CA 1.921 53.890 52.037 -0.114 0.000 0.631 493 A CB -0.724 18.297 19.000 0.036 0.000 0.814 493 A HN 0.447 nan 8.150 nan 0.000 0.446 494 M N 0.200 119.855 119.600 0.092 0.000 2.108 494 M HA -0.133 4.332 4.480 -0.024 0.000 0.261 494 M C 1.564 177.942 176.300 0.129 0.000 1.066 494 M CA 1.331 56.765 55.300 0.225 0.000 1.107 494 M CB -1.537 31.137 32.600 0.123 0.000 1.356 494 M HN 0.420 nan 8.290 nan 0.000 0.406 495 N N 0.142 118.831 118.700 -0.017 0.000 2.270 495 N HA -0.063 4.663 4.740 -0.024 0.000 0.181 495 N C 1.898 177.277 175.510 -0.219 0.000 1.016 495 N CA 0.913 53.913 53.050 -0.084 0.000 0.870 495 N CB -0.337 38.128 38.487 -0.036 0.000 0.979 495 N HN 0.177 nan 8.380 nan 0.000 0.431 496 V N 0.868 120.585 119.914 -0.328 0.000 2.270 496 V HA -0.126 3.980 4.120 -0.024 0.000 0.245 496 V C 2.476 178.243 176.094 -0.544 0.000 1.043 496 V CA 2.072 64.120 62.300 -0.419 0.000 1.014 496 V CB -1.206 30.334 31.823 -0.470 0.000 0.645 496 V HN 0.308 nan 8.190 nan 0.000 0.447 497 G N -0.435 108.005 108.800 -0.599 0.000 2.440 497 G HA2 -0.250 3.695 3.960 -0.024 0.000 0.218 497 G HA3 -0.250 3.695 3.960 -0.024 0.000 0.218 497 G C 1.676 175.841 174.900 -1.226 0.000 1.154 497 G CA 0.891 45.251 45.100 -1.233 0.000 0.767 497 G HN 0.459 nan 8.290 nan 0.000 0.552 498 K N 0.461 120.398 120.400 -0.771 0.000 2.026 498 K HA 0.021 4.327 4.320 -0.024 0.000 0.208 498 K C 2.955 179.342 176.600 -0.355 0.000 1.048 498 K CA 1.066 57.109 56.287 -0.407 0.000 0.929 498 K CB -0.250 32.164 32.500 -0.143 0.000 0.713 498 K HN 0.265 nan 8.250 nan 0.000 0.439 499 A N 1.310 123.924 122.820 -0.343 0.000 1.972 499 A HA -0.117 4.189 4.320 -0.024 0.000 0.219 499 A C 1.804 179.176 177.584 -0.353 0.000 1.169 499 A CA 1.215 53.085 52.037 -0.278 0.000 0.635 499 A CB -0.139 18.729 19.000 -0.221 0.000 0.810 499 A HN 0.109 nan 8.150 nan 0.000 0.446 500 R N -1.201 118.947 120.500 -0.586 0.000 2.317 500 R HA 0.154 4.480 4.340 -0.024 0.000 0.208 500 R C 1.251 177.186 176.300 -0.610 0.000 0.914 500 R CA 0.494 56.152 56.100 -0.736 0.000 1.060 500 R CB -0.952 28.503 30.300 -1.408 0.000 1.015 500 R HN 0.824 nan 8.270 nan 0.000 0.498 501 G N 1.209 109.733 108.800 -0.461 0.000 2.176 501 G HA2 -0.267 3.679 3.960 -0.024 0.000 0.252 501 G HA3 -0.267 3.679 3.960 -0.024 0.000 0.252 501 G C 0.438 175.305 174.900 -0.056 0.000 1.024 501 G CA 0.176 45.147 45.100 -0.216 0.000 0.755 501 G HN 0.230 nan 8.290 nan 0.000 0.507 502 F N -0.384 119.332 119.950 -0.390 0.000 2.293 502 F HA 0.366 4.885 4.527 -0.015 0.000 0.297 502 F C 1.419 177.113 175.800 -0.176 0.000 1.089 502 F CA 0.488 58.281 58.000 -0.346 0.000 1.377 502 F CB -0.596 38.113 39.000 -0.486 0.000 1.051 502 F HN 0.416 nan 8.300 nan 0.000 0.511 503 F N -1.132 118.866 119.950 0.079 0.000 2.779 503 F HA 0.601 5.113 4.527 -0.026 0.000 0.316 503 F C -0.850 174.943 175.800 -0.011 0.000 1.164 503 F CA -2.286 55.726 58.000 0.021 0.000 0.924 503 F CB 1.151 40.155 39.000 0.008 0.000 1.348 503 F HN -0.212 nan 8.300 nan 0.000 0.467 504 K N 0.238 120.808 120.400 0.284 0.000 2.466 504 K HA 0.471 4.777 4.320 -0.024 0.000 0.260 504 K C -1.266 175.424 176.600 0.149 0.000 1.011 504 K CA -1.264 55.117 56.287 0.156 0.000 0.871 504 K CB 2.394 34.937 32.500 0.072 0.000 1.404 504 K HN 0.812 nan 8.250 nan 0.000 0.450 505 K N 0.017 120.472 120.400 0.092 0.000 2.569 505 K HA -0.063 4.242 4.320 -0.024 0.000 0.280 505 K C 0.684 177.305 176.600 0.035 0.000 0.984 505 K CA 2.035 58.356 56.287 0.056 0.000 1.064 505 K CB -0.390 32.130 32.500 0.034 0.000 0.866 505 K HN 0.883 nan 8.250 nan 0.000 0.492 506 G N 2.915 111.722 108.800 0.011 0.000 2.268 506 G HA2 -0.226 3.719 3.960 -0.024 0.000 0.240 506 G HA3 -0.226 3.719 3.960 -0.024 0.000 0.240 506 G C -0.201 174.689 174.900 -0.016 0.000 1.010 506 G CA 0.233 45.331 45.100 -0.003 0.000 0.618 506 G HN 0.734 nan 8.290 nan 0.000 0.516 507 D N 0.358 120.751 120.400 -0.011 0.000 2.361 507 D HA 0.450 5.075 4.640 -0.024 0.000 0.239 507 D C 0.968 177.206 176.300 -0.103 0.000 1.200 507 D CA 0.733 54.712 54.000 -0.036 0.000 0.915 507 D CB 1.473 42.277 40.800 0.006 0.000 1.170 507 D HN 0.997 nan 8.370 nan 0.000 0.444 508 V N -1.141 118.704 119.914 -0.114 0.000 2.435 508 V HA 0.717 4.822 4.120 -0.024 0.000 0.290 508 V C 0.048 176.019 176.094 -0.206 0.000 1.030 508 V CA -0.829 61.386 62.300 -0.143 0.000 0.881 508 V CB 1.205 32.972 31.823 -0.093 0.000 0.983 508 V HN 0.348 nan 8.190 nan 0.000 0.445 509 V N 2.748 122.510 119.914 -0.252 0.000 3.074 509 V HA 0.742 4.848 4.120 -0.024 0.000 0.314 509 V C -0.497 175.488 176.094 -0.181 0.000 1.117 509 V CA -0.944 61.188 62.300 -0.280 0.000 1.014 509 V CB 2.073 33.610 31.823 -0.478 0.000 1.057 509 V HN 0.777 nan 8.190 nan 0.000 0.438 510 I N 2.424 122.904 120.570 -0.150 0.000 2.385 510 I HA 0.593 4.749 4.170 -0.024 0.000 0.294 510 I C -0.100 175.968 176.117 -0.081 0.000 0.988 510 I CA -0.806 60.432 61.300 -0.102 0.000 1.265 510 I CB 1.267 39.211 38.000 -0.093 0.000 1.388 510 I HN 0.519 nan 8.210 nan 0.000 0.480 511 V N 6.970 126.850 119.914 -0.057 0.000 2.444 511 V HA 0.459 4.564 4.120 -0.024 0.000 0.294 511 V C -0.044 176.044 176.094 -0.010 0.000 1.022 511 V CA -0.650 61.630 62.300 -0.035 0.000 0.850 511 V CB 1.994 33.793 31.823 -0.039 0.000 0.992 511 V HN 0.428 nan 8.190 nan 0.000 0.426 512 L N 5.558 126.784 121.223 0.005 0.000 2.287 512 L HA 0.755 5.080 4.340 -0.024 0.000 0.287 512 L C 0.462 177.355 176.870 0.039 0.000 1.022 512 L CA -0.023 54.834 54.840 0.027 0.000 0.814 512 L CB 1.774 43.852 42.059 0.031 0.000 1.217 512 L HN 0.901 nan 8.230 nan 0.000 0.420 513 T N -0.388 114.201 114.554 0.059 0.000 2.831 513 T HA 0.833 5.168 4.350 -0.024 0.000 0.287 513 T C -0.119 174.675 174.700 0.155 0.000 1.070 513 T CA -0.639 61.508 62.100 0.079 0.000 1.010 513 T CB 2.067 70.950 68.868 0.026 0.000 1.264 513 T HN 0.545 nan 8.240 nan 0.000 0.532 514 G N -0.943 107.995 108.800 0.229 0.000 2.685 514 G HA2 0.512 4.458 3.960 -0.024 0.000 0.298 514 G HA3 0.512 4.458 3.960 -0.024 0.000 0.298 514 G C 0.297 175.457 174.900 0.433 0.000 1.277 514 G CA -0.750 44.541 45.100 0.318 0.000 0.986 514 G HN 0.960 nan 8.290 nan 0.000 0.487 515 W N -0.026 121.426 121.300 0.253 0.000 3.003 515 W HA 0.276 4.921 4.660 -0.025 0.000 0.257 515 W C 0.242 176.764 176.519 0.005 0.000 1.308 515 W CA -0.140 57.312 57.345 0.177 0.000 1.529 515 W CB -0.274 29.231 29.460 0.074 0.000 1.115 515 W HN 0.612 nan 8.180 nan 0.000 0.659 516 R N -0.500 119.517 120.500 -0.805 0.000 2.733 516 R HA 0.571 4.897 4.340 -0.024 0.000 0.272 516 R C -3.246 172.333 176.300 -1.202 0.000 1.029 516 R CA -1.733 53.519 56.100 -1.413 0.000 0.888 516 R CB 0.320 29.549 30.300 -1.785 0.000 1.251 516 R HN -0.391 nan 8.270 nan 0.000 0.464 517 P HA 0.374 nan 4.420 nan 0.000 0.274 517 P C -0.285 176.860 177.300 -0.258 0.000 1.256 517 P CA 0.566 63.294 63.100 -0.619 0.000 0.795 517 P CB 0.711 31.989 31.700 -0.704 0.000 1.038 518 G N -0.138 108.660 108.800 -0.004 0.000 2.712 518 G HA2 -0.089 3.857 3.960 -0.024 0.000 0.686 518 G HA3 -0.089 3.857 3.960 -0.024 0.000 0.686 518 G C -0.412 174.602 174.900 0.189 0.000 1.321 518 G CA -0.706 44.459 45.100 0.108 0.000 0.813 518 G HN 0.515 nan 8.290 nan 0.000 0.599 519 S N 0.086 115.818 115.700 0.053 0.000 2.568 519 S HA 0.503 4.958 4.470 -0.024 0.000 0.282 519 S C 1.563 175.961 174.600 -0.336 0.000 1.338 519 S CA 1.607 59.768 58.200 -0.066 0.000 1.045 519 S CB 1.122 64.275 63.200 -0.079 0.000 0.873 519 S HN 2.593 nan 8.310 nan 0.000 0.516 520 G N 0.919 109.516 108.800 -0.338 0.000 2.144 520 G HA2 -0.210 3.736 3.960 -0.024 0.000 0.218 520 G HA3 -0.210 3.736 3.960 -0.024 0.000 0.218 520 G C 0.091 174.609 174.900 -0.637 0.000 0.988 520 G CA -0.191 44.602 45.100 -0.512 0.000 0.659 520 G HN 0.616 nan 8.290 nan 0.000 0.522 521 F N 1.383 121.336 119.950 0.004 0.000 2.683 521 F HA 0.331 4.844 4.527 -0.024 0.000 0.306 521 F C 1.307 177.189 175.800 0.137 0.000 1.102 521 F CA -0.114 57.911 58.000 0.043 0.000 1.244 521 F CB 0.478 39.289 39.000 -0.314 0.000 1.029 521 F HN -0.002 nan 8.300 nan 0.000 0.545 522 T N 3.384 118.062 114.554 0.207 0.000 2.792 522 T HA -0.004 4.332 4.350 -0.024 0.000 0.286 522 T C 1.074 175.901 174.700 0.212 0.000 0.970 522 T CA 0.497 62.709 62.100 0.186 0.000 1.187 522 T CB -0.054 68.875 68.868 0.101 0.000 0.915 522 T HN 0.504 nan 8.240 nan 0.000 0.529 523 N N 0.858 119.703 118.700 0.241 0.000 1.938 523 N HA -0.011 4.715 4.740 -0.024 0.000 0.225 523 N C -0.775 174.827 175.510 0.153 0.000 1.400 523 N CA -0.438 52.738 53.050 0.210 0.000 0.772 523 N CB 0.895 39.557 38.487 0.292 0.000 1.124 523 N HN 0.387 nan 8.380 nan 0.000 0.513 524 T N 1.919 116.560 114.554 0.144 0.000 2.847 524 T HA 0.401 4.736 4.350 -0.024 0.000 0.291 524 T C -0.943 173.798 174.700 0.068 0.000 0.998 524 T CA -0.468 61.696 62.100 0.107 0.000 0.967 524 T CB 1.786 70.733 68.868 0.131 0.000 0.954 524 T HN 0.092 nan 8.240 nan 0.000 0.441 525 M N 4.011 123.637 119.600 0.043 0.000 2.181 525 M HA 0.520 4.985 4.480 -0.024 0.000 0.323 525 M C -1.231 175.073 176.300 0.007 0.000 1.004 525 M CA -0.472 54.840 55.300 0.020 0.000 0.941 525 M CB 1.296 33.904 32.600 0.014 0.000 1.579 525 M HN 0.564 nan 8.290 nan 0.000 0.427 526 R N 2.815 123.311 120.500 -0.007 0.000 2.686 526 R HA 0.664 4.990 4.340 -0.024 0.000 0.286 526 R C -1.212 175.065 176.300 -0.038 0.000 0.969 526 R CA -0.836 55.253 56.100 -0.018 0.000 0.898 526 R CB 2.598 32.887 30.300 -0.018 0.000 1.183 526 R HN 0.502 nan 8.270 nan 0.000 0.456 527 V N 4.188 124.078 119.914 -0.040 0.000 2.348 527 V HA 0.293 4.398 4.120 -0.024 0.000 0.270 527 V C 0.118 176.176 176.094 -0.060 0.000 1.037 527 V CA -0.599 61.667 62.300 -0.056 0.000 0.872 527 V CB 1.020 32.814 31.823 -0.048 0.000 1.002 527 V HN 0.553 nan 8.190 nan 0.000 0.464 528 V N 4.065 123.930 119.914 -0.082 0.000 2.864 528 V HA 0.832 4.937 4.120 -0.024 0.000 0.314 528 V C -2.719 173.312 176.094 -0.105 0.000 1.073 528 V CA -2.593 59.658 62.300 -0.081 0.000 0.956 528 V CB 2.366 34.142 31.823 -0.078 0.000 1.023 528 V HN 0.611 nan 8.190 nan 0.000 0.435 529 P HA 0.374 nan 4.420 nan 0.000 0.281 529 P C -0.452 176.786 177.300 -0.103 0.000 1.249 529 P CA -0.453 62.593 63.100 -0.090 0.000 0.810 529 P CB 1.378 33.046 31.700 -0.054 0.000 1.008 530 V N 4.404 124.247 119.914 -0.119 0.000 2.479 530 V HA 0.120 4.225 4.120 -0.024 0.000 0.281 530 V C -1.346 174.739 176.094 -0.015 0.000 1.031 530 V CA -0.930 61.320 62.300 -0.083 0.000 1.038 530 V CB -0.062 31.738 31.823 -0.037 0.000 0.981 530 V HN 0.646 nan 8.190 nan 0.000 0.478 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.105 63.100 0.008 0.000 0.800 531 P CB 0.000 31.704 31.700 0.007 0.000 0.726