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 2r26_1_D DATA FIRST_RESID 5 DATA SEQUENCE EISKGLEDVN IKWTRLTTID GNKGILRYGG YSVEDIIASG AQDEEIQYLF DATA SEQUENCE LYGNLPTEQE LRKYKETVQK GYKIPDFVIN AIRQLPRESD AVAMQMAAVA DATA SEQUENCE AMAASETKFK WNKDTDRDVA AEMIGRMSAI TVNVYRHIMN MPAELPKPSD DATA SEQUENCE SYAESFLNAA FGRKATKEEI DAMNTALILY TDHEVPASTT AGLVAVSTLS DATA SEQUENCE DMYSGITAAL AALKGPLHGG AAEAAIAQFD EIKDPAMVEK WFNDNIINGK DATA SEQUENCE KRLMGFGHRV YKTYDPRAKI FKGIAEKLSS KKPEVHKVYE IATKLEDFGI DATA SEQUENCE KAFGSKGIYP NTDYFSGIVY MSIGFPLRNN IYTALFALSR VTGWQAHFIE DATA SEQUENCE YVEEQQRLIR PRAVYVGPAE RKYVPIAER 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.606 176.600 0.011 0.000 1.382 5 E CA 0.000 56.407 56.400 0.011 0.000 0.976 5 E CB 0.000 29.708 29.700 0.014 0.000 0.812 6 I N 2.510 123.085 120.570 0.008 0.000 2.395 6 I HA 0.178 4.337 4.170 -0.018 0.000 0.289 6 I C 0.043 176.163 176.117 0.005 0.000 1.023 6 I CA -0.513 60.790 61.300 0.006 0.000 1.350 6 I CB 1.549 39.551 38.000 0.003 0.000 1.409 6 I HN -0.010 nan 8.210 nan 0.000 0.507 7 S N 6.559 122.262 115.700 0.005 0.000 3.036 7 S HA 0.159 4.618 4.470 -0.018 0.000 0.301 7 S C -0.001 174.598 174.600 -0.001 0.000 1.205 7 S CA -0.704 57.498 58.200 0.003 0.000 0.999 7 S CB -0.432 62.771 63.200 0.004 0.000 1.337 7 S HN 0.417 nan 8.310 nan 0.000 0.515 8 K N 1.593 121.993 120.400 -0.001 0.000 2.436 8 K HA 0.217 4.526 4.320 -0.018 0.000 0.282 8 K C 1.306 177.902 176.600 -0.008 0.000 1.044 8 K CA 0.346 56.630 56.287 -0.005 0.000 1.028 8 K CB 0.129 32.627 32.500 -0.003 0.000 0.919 8 K HN 0.760 nan 8.250 nan 0.000 0.474 9 G N 3.070 111.861 108.800 -0.015 0.000 2.180 9 G HA2 -0.324 3.625 3.960 -0.018 0.000 0.263 9 G HA3 -0.324 3.625 3.960 -0.018 0.000 0.263 9 G C 0.504 175.390 174.900 -0.023 0.000 0.989 9 G CA 0.269 45.356 45.100 -0.023 0.000 0.692 9 G HN 0.770 nan 8.290 nan 0.000 0.526 10 L N -1.473 119.741 121.223 -0.016 0.000 3.976 10 L HA -0.195 4.134 4.340 -0.018 0.000 0.418 10 L C 0.922 177.788 176.870 -0.007 0.000 1.177 10 L CA 1.129 55.962 54.840 -0.012 0.000 0.968 10 L CB -1.369 40.679 42.059 -0.018 0.000 1.933 10 L HN 0.729 nan 8.230 nan 0.000 0.976 11 E N 1.226 121.424 120.200 -0.004 0.000 2.480 11 E HA -0.066 4.273 4.350 -0.018 0.000 0.258 11 E C 0.877 177.482 176.600 0.009 0.000 0.984 11 E CA 0.377 56.778 56.400 0.001 0.000 0.930 11 E CB 0.344 30.048 29.700 0.006 0.000 0.936 11 E HN 0.226 nan 8.360 nan 0.000 0.466 12 D N 1.582 121.989 120.400 0.012 0.000 3.046 12 D HA -0.173 4.456 4.640 -0.018 0.000 0.210 12 D C -0.689 175.624 176.300 0.020 0.000 1.124 12 D CA 0.736 54.747 54.000 0.019 0.000 0.986 12 D CB -1.001 39.812 40.800 0.022 0.000 1.118 12 D HN 0.174 nan 8.370 nan 0.000 0.416 13 V N 1.720 121.644 119.914 0.016 0.000 2.461 13 V HA 0.153 4.262 4.120 -0.018 0.000 0.275 13 V C 0.713 176.822 176.094 0.025 0.000 1.047 13 V CA -0.538 61.774 62.300 0.019 0.000 0.955 13 V CB 1.422 33.252 31.823 0.012 0.000 0.988 13 V HN 0.038 nan 8.190 nan 0.000 0.471 14 N N 4.334 123.057 118.700 0.037 0.000 2.408 14 N HA 0.292 5.021 4.740 -0.018 0.000 0.257 14 N C 0.621 176.164 175.510 0.055 0.000 1.064 14 N CA -0.119 52.962 53.050 0.052 0.000 0.952 14 N CB 2.007 40.535 38.487 0.069 0.000 1.093 14 N HN 0.715 nan 8.380 nan 0.000 0.490 15 I N 1.790 122.389 120.570 0.050 0.000 3.228 15 I HA 0.014 4.173 4.170 -0.018 0.000 0.279 15 I C 0.505 176.678 176.117 0.094 0.000 1.221 15 I CA 0.688 62.017 61.300 0.049 0.000 1.458 15 I CB 0.253 38.255 38.000 0.003 0.000 1.105 15 I HN 0.525 nan 8.210 nan 0.000 0.445 16 K N -0.548 119.903 120.400 0.085 0.000 2.614 16 K HA 0.201 4.510 4.320 -0.018 0.000 0.293 16 K C -1.605 175.047 176.600 0.088 0.000 1.045 16 K CA -0.953 55.357 56.287 0.039 0.000 0.880 16 K CB 0.647 33.179 32.500 0.054 0.000 1.552 16 K HN 0.089 nan 8.250 nan 0.000 0.404 17 W N 0.351 121.710 121.300 0.097 0.000 2.509 17 W HA 0.717 5.366 4.660 -0.018 0.000 0.351 17 W C -1.070 175.504 176.519 0.092 0.000 1.107 17 W CA -0.876 56.512 57.345 0.071 0.000 1.264 17 W CB 1.497 30.977 29.460 0.032 0.000 1.312 17 W HN 0.606 nan 8.180 nan 0.000 0.608 18 T N 0.819 115.661 114.554 0.480 0.000 2.894 18 T HA 0.380 4.719 4.350 -0.018 0.000 0.309 18 T C 0.245 175.122 174.700 0.296 0.000 1.208 18 T CA -0.598 61.712 62.100 0.350 0.000 1.016 18 T CB 1.910 70.927 68.868 0.248 0.000 1.192 18 T HN 0.557 nan 8.240 nan 0.000 0.491 19 R N 2.090 122.708 120.500 0.197 0.000 2.404 19 R HA 0.346 4.675 4.340 -0.018 0.000 0.237 19 R C 1.643 177.931 176.300 -0.019 0.000 0.907 19 R CA 0.065 56.215 56.100 0.084 0.000 1.063 19 R CB 0.242 30.587 30.300 0.075 0.000 1.134 19 R HN 0.489 nan 8.270 nan 0.000 0.529 20 L N -0.181 121.013 121.223 -0.048 0.000 2.127 20 L HA 0.108 4.437 4.340 -0.018 0.000 0.203 20 L C 0.392 177.228 176.870 -0.057 0.000 1.080 20 L CA 0.985 55.707 54.840 -0.196 0.000 0.768 20 L CB 0.095 42.016 42.059 -0.230 0.000 0.924 20 L HN -0.059 nan 8.230 nan 0.000 0.444 21 T N -1.171 113.471 114.554 0.146 0.000 2.952 21 T HA 0.348 4.688 4.350 -0.018 0.000 0.305 21 T C -0.690 174.107 174.700 0.161 0.000 1.064 21 T CA -0.363 61.898 62.100 0.267 0.000 1.008 21 T CB 2.777 71.909 68.868 0.440 0.000 1.078 21 T HN -0.117 nan 8.240 nan 0.000 0.459 22 T N 2.585 117.207 114.554 0.112 0.000 2.876 22 T HA 0.802 5.141 4.350 -0.018 0.000 0.289 22 T C -1.209 173.500 174.700 0.015 0.000 1.014 22 T CA -0.586 61.545 62.100 0.053 0.000 0.986 22 T CB 0.441 69.329 68.868 0.035 0.000 1.021 22 T HN 0.477 nan 8.240 nan 0.000 0.458 23 I N 3.346 123.901 120.570 -0.025 0.000 2.499 23 I HA 0.372 4.531 4.170 -0.018 0.000 0.288 23 I C -0.983 175.124 176.117 -0.017 0.000 1.048 23 I CA -0.855 60.408 61.300 -0.062 0.000 1.062 23 I CB 2.158 40.003 38.000 -0.259 0.000 1.238 23 I HN 0.532 nan 8.210 nan 0.000 0.426 24 D N 4.051 124.483 120.400 0.054 0.000 2.392 24 D HA 0.364 4.993 4.640 -0.018 0.000 0.228 24 D C 1.092 177.474 176.300 0.137 0.000 1.074 24 D CA -0.198 53.843 54.000 0.070 0.000 0.838 24 D CB 1.762 42.602 40.800 0.067 0.000 1.067 24 D HN 0.653 nan 8.370 nan 0.000 0.511 25 G N 3.289 112.140 108.800 0.085 0.000 2.448 25 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.218 25 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.218 25 G C 1.204 176.226 174.900 0.203 0.000 1.135 25 G CA 0.322 45.513 45.100 0.152 0.000 0.784 25 G HN 0.515 nan 8.290 nan 0.000 0.543 26 N N -0.243 118.534 118.700 0.128 0.000 2.333 26 N HA 0.055 4.784 4.740 -0.018 0.000 0.178 26 N C 1.826 177.378 175.510 0.070 0.000 1.018 26 N CA 0.580 53.689 53.050 0.098 0.000 0.882 26 N CB 0.087 38.617 38.487 0.072 0.000 0.984 26 N HN 0.195 nan 8.380 nan 0.000 0.434 27 K N -0.234 120.208 120.400 0.070 0.000 2.353 27 K HA 0.213 4.523 4.320 -0.018 0.000 0.195 27 K C 0.240 176.856 176.600 0.026 0.000 1.031 27 K CA 0.116 56.423 56.287 0.033 0.000 1.079 27 K CB 1.103 33.618 32.500 0.024 0.000 0.857 27 K HN 0.127 nan 8.250 nan 0.000 0.535 28 G N 2.539 111.392 108.800 0.089 0.000 2.324 28 G HA2 -0.241 3.708 3.960 -0.018 0.000 0.292 28 G HA3 -0.241 3.708 3.960 -0.018 0.000 0.292 28 G C -0.279 174.644 174.900 0.039 0.000 1.079 28 G CA -0.153 44.964 45.100 0.029 0.000 1.026 28 G HN 0.226 nan 8.290 nan 0.000 0.506 29 I N -0.054 120.603 120.570 0.147 0.000 2.406 29 I HA 0.575 4.734 4.170 -0.018 0.000 0.290 29 I C -0.101 176.100 176.117 0.140 0.000 0.999 29 I CA -1.166 60.186 61.300 0.088 0.000 1.124 29 I CB 1.779 39.805 38.000 0.045 0.000 1.289 29 I HN 0.150 nan 8.210 nan 0.000 0.441 30 L N 7.719 128.990 121.223 0.080 0.000 2.356 30 L HA 0.604 4.933 4.340 -0.018 0.000 0.277 30 L C -0.835 175.985 176.870 -0.083 0.000 0.996 30 L CA -0.104 54.766 54.840 0.050 0.000 0.822 30 L CB 1.073 43.196 42.059 0.107 0.000 1.256 30 L HN 0.517 nan 8.230 nan 0.000 0.413 31 R N 4.722 125.187 120.500 -0.057 0.000 2.686 31 R HA 0.429 4.758 4.340 -0.018 0.000 0.286 31 R C -1.589 174.752 176.300 0.068 0.000 0.969 31 R CA -0.615 55.454 56.100 -0.051 0.000 0.898 31 R CB 1.943 32.239 30.300 -0.007 0.000 1.183 31 R HN 0.604 nan 8.270 nan 0.000 0.456 32 Y N 0.293 120.680 120.300 0.144 0.000 2.417 32 Y HA 0.236 4.775 4.550 -0.018 0.000 0.336 32 Y C 1.234 177.147 175.900 0.021 0.000 0.961 32 Y CA -0.600 57.565 58.100 0.109 0.000 1.215 32 Y CB 1.966 40.592 38.460 0.277 0.000 1.120 32 Y HN 1.039 nan 8.280 nan 0.000 0.499 33 G N 2.183 110.997 108.800 0.023 0.000 2.283 33 G HA2 -0.139 3.810 3.960 -0.018 0.000 0.280 33 G HA3 -0.139 3.810 3.960 -0.018 0.000 0.280 33 G C 0.997 175.768 174.900 -0.216 0.000 1.029 33 G CA 0.529 45.581 45.100 -0.079 0.000 0.840 33 G HN 1.472 nan 8.290 nan 0.000 0.505 34 G N -2.367 106.328 108.800 -0.174 0.000 2.234 34 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.235 34 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.235 34 G C 0.303 175.031 174.900 -0.287 0.000 0.997 34 G CA 0.473 45.403 45.100 -0.283 0.000 0.623 34 G HN 1.287 nan 8.290 nan 0.000 0.514 35 Y N 2.805 123.114 120.300 0.016 0.000 2.350 35 Y HA 0.549 5.088 4.550 -0.018 0.000 0.340 35 Y C 1.197 177.084 175.900 -0.022 0.000 1.006 35 Y CA -0.436 57.670 58.100 0.010 0.000 1.166 35 Y CB 1.135 39.618 38.460 0.039 0.000 1.168 35 Y HN 0.378 nan 8.280 nan 0.000 0.502 36 S N 1.481 117.233 115.700 0.087 0.000 2.568 36 S HA 0.021 4.481 4.470 -0.018 0.000 0.282 36 S C 1.074 175.649 174.600 -0.041 0.000 1.338 36 S CA -0.642 57.554 58.200 -0.007 0.000 1.045 36 S CB 1.307 64.499 63.200 -0.013 0.000 0.873 36 S HN 0.679 nan 8.310 nan 0.000 0.516 37 V N 2.357 122.184 119.914 -0.145 0.000 2.626 37 V HA -0.114 3.995 4.120 -0.018 0.000 0.252 37 V C 2.196 178.227 176.094 -0.105 0.000 1.067 37 V CA 2.287 64.480 62.300 -0.178 0.000 1.081 37 V CB -1.016 30.639 31.823 -0.280 0.000 0.686 37 V HN 0.972 nan 8.190 nan 0.000 0.468 38 E N -0.156 119.991 120.200 -0.088 0.000 2.072 38 E HA -0.208 4.131 4.350 -0.018 0.000 0.191 38 E C 1.980 178.550 176.600 -0.051 0.000 0.985 38 E CA 1.494 57.848 56.400 -0.077 0.000 0.801 38 E CB -0.331 29.326 29.700 -0.072 0.000 0.750 38 E HN 0.600 nan 8.360 nan 0.000 0.452 39 D N 0.228 120.613 120.400 -0.025 0.000 2.117 39 D HA -0.108 4.521 4.640 -0.018 0.000 0.197 39 D C 1.765 178.058 176.300 -0.012 0.000 0.987 39 D CA 0.818 54.816 54.000 -0.004 0.000 0.829 39 D CB -0.054 40.768 40.800 0.037 0.000 0.961 39 D HN 0.142 nan 8.370 nan 0.000 0.460 40 I N 0.417 120.983 120.570 -0.006 0.000 2.226 40 I HA -0.253 3.906 4.170 -0.018 0.000 0.245 40 I C 2.166 178.269 176.117 -0.024 0.000 1.100 40 I CA 0.541 61.834 61.300 -0.011 0.000 1.374 40 I CB -0.125 37.898 38.000 0.038 0.000 1.057 40 I HN 0.083 nan 8.210 nan 0.000 0.413 41 I N 0.955 121.501 120.570 -0.040 0.000 2.233 41 I HA -0.184 3.975 4.170 -0.018 0.000 0.243 41 I C 2.863 178.951 176.117 -0.050 0.000 1.093 41 I CA 1.536 62.803 61.300 -0.055 0.000 1.380 41 I CB -1.725 36.219 38.000 -0.093 0.000 1.067 41 I HN 0.155 nan 8.210 nan 0.000 0.413 42 A N 0.542 123.332 122.820 -0.049 0.000 1.940 42 A HA -0.166 4.143 4.320 -0.018 0.000 0.219 42 A C 2.480 180.044 177.584 -0.034 0.000 1.176 42 A CA 2.020 54.031 52.037 -0.043 0.000 0.631 42 A CB -0.767 18.209 19.000 -0.041 0.000 0.814 42 A HN 0.432 nan 8.150 nan 0.000 0.446 43 S N -1.401 114.280 115.700 -0.032 0.000 2.515 43 S HA 0.269 4.728 4.470 -0.018 0.000 0.231 43 S C 1.443 176.027 174.600 -0.028 0.000 0.987 43 S CA 0.881 59.063 58.200 -0.031 0.000 0.936 43 S CB -0.320 62.857 63.200 -0.039 0.000 0.766 43 S HN 1.683 nan 8.310 nan 0.000 0.528 44 G N 1.637 110.422 108.800 -0.025 0.000 2.221 44 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.265 44 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.265 44 G C 0.167 175.062 174.900 -0.009 0.000 1.041 44 G CA 0.032 45.122 45.100 -0.016 0.000 0.807 44 G HN 0.861 nan 8.290 nan 0.000 0.502 45 A N -0.650 122.161 122.820 -0.015 0.000 2.520 45 A HA 0.512 4.822 4.320 -0.018 0.000 0.235 45 A C 0.772 178.365 177.584 0.015 0.000 1.065 45 A CA 0.568 52.597 52.037 -0.012 0.000 0.764 45 A CB 0.293 19.278 19.000 -0.025 0.000 1.002 45 A HN 0.648 nan 8.150 nan 0.000 0.502 46 Q N -0.036 119.778 119.800 0.024 0.000 2.299 46 Q HA 0.096 4.425 4.340 -0.018 0.000 0.246 46 Q C 0.234 176.273 176.000 0.064 0.000 0.935 46 Q CA -0.149 55.688 55.803 0.057 0.000 0.887 46 Q CB 0.985 29.764 28.738 0.067 0.000 1.223 46 Q HN 0.884 nan 8.270 nan 0.000 0.439 47 D N 1.753 122.207 120.400 0.090 0.000 2.149 47 D HA -0.193 4.436 4.640 -0.018 0.000 0.198 47 D C 0.906 177.236 176.300 0.050 0.000 0.990 47 D CA 1.586 55.629 54.000 0.073 0.000 0.839 47 D CB 0.444 41.303 40.800 0.099 0.000 0.948 47 D HN 0.531 nan 8.370 nan 0.000 0.460 48 E N 0.304 120.558 120.200 0.090 0.000 2.153 48 E HA -0.148 4.191 4.350 -0.018 0.000 0.194 48 E C 2.001 178.652 176.600 0.085 0.000 0.988 48 E CA 0.939 57.429 56.400 0.150 0.000 0.811 48 E CB -0.117 29.730 29.700 0.244 0.000 0.746 48 E HN 0.488 nan 8.360 nan 0.000 0.466 49 E N 0.084 120.310 120.200 0.042 0.000 2.110 49 E HA -0.158 4.181 4.350 -0.018 0.000 0.193 49 E C 1.772 178.395 176.600 0.038 0.000 0.988 49 E CA 0.745 57.141 56.400 -0.008 0.000 0.804 49 E CB 0.002 29.680 29.700 -0.037 0.000 0.745 49 E HN 0.236 nan 8.360 nan 0.000 0.458 50 I N 1.226 121.835 120.570 0.066 0.000 2.406 50 I HA -0.184 3.975 4.170 -0.018 0.000 0.249 50 I C 2.272 178.487 176.117 0.163 0.000 1.122 50 I CA 1.178 62.561 61.300 0.138 0.000 1.431 50 I CB -1.147 36.941 38.000 0.147 0.000 1.087 50 I HN 0.143 nan 8.210 nan 0.000 0.424 51 Q N -0.023 119.807 119.800 0.050 0.000 2.045 51 Q HA -0.279 4.050 4.340 -0.018 0.000 0.206 51 Q C 2.327 178.309 176.000 -0.029 0.000 0.991 51 Q CA 2.165 57.977 55.803 0.015 0.000 0.851 51 Q CB -0.498 28.284 28.738 0.074 0.000 0.911 51 Q HN 0.474 nan 8.270 nan 0.000 0.418 52 Y N 1.152 121.236 120.300 -0.361 0.000 2.165 52 Y HA -0.282 4.257 4.550 -0.018 0.000 0.286 52 Y C 2.085 177.966 175.900 -0.031 0.000 1.155 52 Y CA 1.431 59.303 58.100 -0.381 0.000 1.164 52 Y CB -0.331 37.843 38.460 -0.477 0.000 0.978 52 Y HN 0.155 nan 8.280 nan 0.000 0.513 53 L N -0.556 120.801 121.223 0.223 0.000 2.043 53 L HA -0.242 4.088 4.340 -0.018 0.000 0.212 53 L C 1.999 178.871 176.870 0.003 0.000 1.075 53 L CA 1.940 56.872 54.840 0.154 0.000 0.752 53 L CB -1.133 41.003 42.059 0.129 0.000 0.891 53 L HN 0.244 nan 8.230 nan 0.000 0.432 54 F N -1.178 118.732 119.950 -0.067 0.000 2.259 54 F HA -0.111 4.405 4.527 -0.019 0.000 0.298 54 F C 2.143 177.844 175.800 -0.164 0.000 1.088 54 F CA 1.096 59.024 58.000 -0.120 0.000 1.358 54 F CB -0.135 38.768 39.000 -0.162 0.000 1.040 54 F HN 0.035 nan 8.300 nan 0.000 0.505 55 L N -2.213 118.965 121.223 -0.075 0.000 2.162 55 L HA -0.121 4.208 4.340 -0.018 0.000 0.205 55 L C 1.457 178.014 176.870 -0.521 0.000 1.086 55 L CA 1.145 55.793 54.840 -0.319 0.000 0.778 55 L CB -0.423 41.375 42.059 -0.435 0.000 0.928 55 L HN 0.141 nan 8.230 nan 0.000 0.446 56 Y N -1.046 119.069 120.300 -0.308 0.000 2.462 56 Y HA 0.276 4.815 4.550 -0.018 0.000 0.253 56 Y C 1.799 177.624 175.900 -0.124 0.000 1.095 56 Y CA 0.477 58.402 58.100 -0.291 0.000 1.283 56 Y CB 0.854 38.941 38.460 -0.621 0.000 1.138 56 Y HN 0.196 nan 8.280 nan 0.000 0.522 57 G N 0.064 108.876 108.800 0.020 0.000 2.213 57 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.236 57 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.236 57 G C -0.063 174.881 174.900 0.073 0.000 0.991 57 G CA -0.016 45.094 45.100 0.017 0.000 0.629 57 G HN 0.294 nan 8.290 nan 0.000 0.517 58 N N -0.726 118.068 118.700 0.157 0.000 2.525 58 N HA 0.563 5.292 4.740 -0.018 0.000 0.270 58 N C -0.323 175.344 175.510 0.262 0.000 1.321 58 N CA -0.694 52.475 53.050 0.197 0.000 0.797 58 N CB 1.413 39.998 38.487 0.163 0.000 1.529 58 N HN 0.135 nan 8.380 nan 0.000 0.491 59 L N 2.199 123.517 121.223 0.157 0.000 2.416 59 L HA 0.297 4.626 4.340 -0.018 0.000 0.272 59 L C -1.725 175.081 176.870 -0.106 0.000 1.161 59 L CA -1.209 53.646 54.840 0.026 0.000 0.845 59 L CB 0.258 42.266 42.059 -0.084 0.000 1.119 59 L HN 0.291 nan 8.230 nan 0.000 0.464 60 P HA 0.154 nan 4.420 nan 0.000 0.277 60 P C -0.460 176.618 177.300 -0.369 0.000 1.240 60 P CA -0.513 62.136 63.100 -0.751 0.000 0.798 60 P CB 0.895 31.796 31.700 -1.332 0.000 0.979 61 T N -2.121 112.258 114.554 -0.292 0.000 2.788 61 T HA 0.103 4.442 4.350 -0.018 0.000 0.287 61 T C 1.244 175.842 174.700 -0.170 0.000 1.007 61 T CA -0.247 61.749 62.100 -0.173 0.000 1.005 61 T CB 0.529 69.329 68.868 -0.113 0.000 1.012 61 T HN 0.430 nan 8.240 nan 0.000 0.530 62 E N -0.250 119.886 120.200 -0.105 0.000 2.153 62 E HA -0.194 4.145 4.350 -0.018 0.000 0.194 62 E C 2.178 178.739 176.600 -0.065 0.000 0.988 62 E CA 1.160 57.514 56.400 -0.077 0.000 0.811 62 E CB -0.044 29.628 29.700 -0.047 0.000 0.746 62 E HN 0.735 nan 8.360 nan 0.000 0.466 63 Q N 0.722 120.483 119.800 -0.064 0.000 2.062 63 Q HA -0.126 4.203 4.340 -0.018 0.000 0.196 63 Q C 1.594 177.564 176.000 -0.050 0.000 0.967 63 Q CA 1.726 57.504 55.803 -0.042 0.000 0.832 63 Q CB 0.037 28.756 28.738 -0.032 0.000 0.899 63 Q HN 0.268 nan 8.270 nan 0.000 0.442 64 E N 0.189 120.326 120.200 -0.105 0.000 2.160 64 E HA -0.184 4.155 4.350 -0.018 0.000 0.195 64 E C 1.943 178.472 176.600 -0.118 0.000 0.991 64 E CA 1.015 57.334 56.400 -0.135 0.000 0.810 64 E CB -0.189 29.331 29.700 -0.300 0.000 0.742 64 E HN 0.374 nan 8.360 nan 0.000 0.466 65 L N 1.202 122.328 121.223 -0.162 0.000 1.976 65 L HA -0.215 4.114 4.340 -0.018 0.000 0.209 65 L C 2.686 179.613 176.870 0.095 0.000 1.071 65 L CA 1.745 56.550 54.840 -0.057 0.000 0.746 65 L CB -0.290 41.723 42.059 -0.077 0.000 0.890 65 L HN 0.164 nan 8.230 nan 0.000 0.432 66 R N -0.683 119.846 120.500 0.049 0.000 2.152 66 R HA -0.142 4.187 4.340 -0.018 0.000 0.232 66 R C 1.945 178.287 176.300 0.071 0.000 1.117 66 R CA 0.683 56.821 56.100 0.063 0.000 0.981 66 R CB -0.381 29.942 30.300 0.038 0.000 0.870 66 R HN 0.255 nan 8.270 nan 0.000 0.451 67 K N 0.944 121.391 120.400 0.078 0.000 2.062 67 K HA -0.151 4.158 4.320 -0.018 0.000 0.205 67 K C 1.903 178.584 176.600 0.135 0.000 1.051 67 K CA 1.378 57.717 56.287 0.087 0.000 0.941 67 K CB -0.651 31.896 32.500 0.077 0.000 0.719 67 K HN 0.320 nan 8.250 nan 0.000 0.440 68 Y N 2.362 122.716 120.300 0.090 0.000 2.181 68 Y HA -0.210 4.329 4.550 -0.018 0.000 0.288 68 Y C 2.047 178.008 175.900 0.101 0.000 1.146 68 Y CA 1.738 59.931 58.100 0.154 0.000 1.164 68 Y CB 0.058 38.696 38.460 0.297 0.000 0.982 68 Y HN -0.039 nan 8.280 nan 0.000 0.515 69 K N 0.222 120.656 120.400 0.057 0.000 2.113 69 K HA -0.236 4.073 4.320 -0.018 0.000 0.208 69 K C 1.929 178.462 176.600 -0.112 0.000 1.047 69 K CA 2.053 58.317 56.287 -0.038 0.000 0.928 69 K CB -0.195 32.355 32.500 0.084 0.000 0.716 69 K HN 0.530 nan 8.250 nan 0.000 0.446 70 E N -0.191 119.974 120.200 -0.058 0.000 2.077 70 E HA -0.135 4.204 4.350 -0.018 0.000 0.193 70 E C 1.995 178.525 176.600 -0.116 0.000 0.989 70 E CA 1.580 57.942 56.400 -0.064 0.000 0.800 70 E CB -0.035 29.657 29.700 -0.012 0.000 0.746 70 E HN 0.287 nan 8.360 nan 0.000 0.452 71 T N 0.781 115.258 114.554 -0.127 0.000 2.746 71 T HA -0.139 4.200 4.350 -0.018 0.000 0.267 71 T C 2.117 176.681 174.700 -0.226 0.000 1.039 71 T CA 1.105 63.124 62.100 -0.135 0.000 1.142 71 T CB -0.288 68.531 68.868 -0.081 0.000 0.866 71 T HN -0.025 nan 8.240 nan 0.000 0.444 72 V N 1.681 121.365 119.914 -0.383 0.000 2.343 72 V HA -0.216 3.893 4.120 -0.018 0.000 0.247 72 V C 2.587 178.412 176.094 -0.448 0.000 1.051 72 V CA 1.699 63.770 62.300 -0.380 0.000 1.036 72 V CB -0.709 30.850 31.823 -0.440 0.000 0.654 72 V HN 0.522 nan 8.190 nan 0.000 0.451 73 Q N -0.577 118.911 119.800 -0.521 0.000 2.364 73 Q HA -0.187 4.142 4.340 -0.018 0.000 0.209 73 Q C 2.223 177.952 176.000 -0.451 0.000 0.977 73 Q CA 0.957 56.273 55.803 -0.811 0.000 0.885 73 Q CB -0.177 28.334 28.738 -0.378 0.000 0.941 73 Q HN 0.588 nan 8.270 nan 0.000 0.464 74 K N -0.295 119.960 120.400 -0.243 0.000 2.209 74 K HA -0.096 4.213 4.320 -0.018 0.000 0.204 74 K C 1.891 178.451 176.600 -0.066 0.000 1.048 74 K CA 1.084 57.308 56.287 -0.105 0.000 0.940 74 K CB -0.083 32.380 32.500 -0.063 0.000 0.729 74 K HN 0.262 nan 8.250 nan 0.000 0.451 75 G N -0.550 108.188 108.800 -0.104 0.000 2.744 75 G HA2 -0.160 3.790 3.960 -0.018 0.000 0.211 75 G HA3 -0.160 3.790 3.960 -0.018 0.000 0.211 75 G C 1.005 175.990 174.900 0.142 0.000 1.143 75 G CA 0.030 45.138 45.100 0.013 0.000 0.788 75 G HN 0.351 nan 8.290 nan 0.000 0.534 76 Y N -0.002 120.324 120.300 0.044 0.000 2.497 76 Y HA 0.062 4.601 4.550 -0.018 0.000 0.292 76 Y C 0.982 176.890 175.900 0.014 0.000 1.137 76 Y CA 0.097 58.219 58.100 0.036 0.000 1.285 76 Y CB 0.288 38.769 38.460 0.035 0.000 0.991 76 Y HN -0.009 nan 8.280 nan 0.000 0.556 77 K N 1.589 122.078 120.400 0.149 0.000 2.234 77 K HA 0.355 4.664 4.320 -0.018 0.000 0.277 77 K C -0.764 175.847 176.600 0.017 0.000 1.038 77 K CA -0.141 56.184 56.287 0.063 0.000 0.888 77 K CB 0.787 33.311 32.500 0.040 0.000 1.091 77 K HN 0.110 nan 8.250 nan 0.000 0.467 78 I N 0.202 120.757 120.570 -0.025 0.000 2.608 78 I HA 0.602 4.761 4.170 -0.018 0.000 0.295 78 I C -2.440 173.565 176.117 -0.187 0.000 1.049 78 I CA -2.957 58.283 61.300 -0.100 0.000 1.063 78 I CB 1.783 39.730 38.000 -0.088 0.000 1.248 78 I HN 0.316 nan 8.210 nan 0.000 0.424 79 P HA 0.097 nan 4.420 nan 0.000 0.267 79 P C -0.330 176.693 177.300 -0.461 0.000 1.201 79 P CA 0.070 62.890 63.100 -0.467 0.000 0.775 79 P CB 0.531 31.664 31.700 -0.944 0.000 0.854 80 D N 0.214 120.458 120.400 -0.260 0.000 2.265 80 D HA -0.145 4.484 4.640 -0.018 0.000 0.208 80 D C 1.334 177.582 176.300 -0.085 0.000 0.977 80 D CA 1.149 55.076 54.000 -0.122 0.000 0.871 80 D CB -0.512 40.277 40.800 -0.019 0.000 0.925 80 D HN 0.517 nan 8.370 nan 0.000 0.485 81 F N -1.335 118.598 119.950 -0.028 0.000 2.456 81 F HA 0.094 4.610 4.527 -0.018 0.000 0.298 81 F C 1.759 177.534 175.800 -0.042 0.000 1.104 81 F CA 0.150 58.129 58.000 -0.036 0.000 1.435 81 F CB -0.766 38.212 39.000 -0.036 0.000 1.078 81 F HN -0.163 nan 8.300 nan 0.000 0.546 82 V N 1.530 121.237 119.914 -0.344 0.000 2.379 82 V HA -0.222 3.887 4.120 -0.018 0.000 0.245 82 V C 2.515 178.551 176.094 -0.096 0.000 1.044 82 V CA 1.776 63.968 62.300 -0.180 0.000 1.036 82 V CB -0.530 31.121 31.823 -0.286 0.000 0.664 82 V HN 0.400 nan 8.190 nan 0.000 0.453 83 I N 0.706 121.206 120.570 -0.116 0.000 2.286 83 I HA -0.221 3.938 4.170 -0.018 0.000 0.248 83 I C 2.360 178.431 176.117 -0.076 0.000 1.115 83 I CA 1.800 63.053 61.300 -0.078 0.000 1.392 83 I CB -0.481 37.477 38.000 -0.070 0.000 1.065 83 I HN 0.362 nan 8.210 nan 0.000 0.418 84 N N 1.168 119.838 118.700 -0.049 0.000 2.216 84 N HA -0.086 4.643 4.740 -0.018 0.000 0.183 84 N C 1.857 177.336 175.510 -0.051 0.000 1.017 84 N CA 1.269 54.292 53.050 -0.044 0.000 0.861 84 N CB -0.066 38.426 38.487 0.008 0.000 0.986 84 N HN 0.286 nan 8.380 nan 0.000 0.428 85 A N 0.402 123.217 122.820 -0.009 0.000 1.948 85 A HA -0.158 4.151 4.320 -0.018 0.000 0.220 85 A C 2.179 179.728 177.584 -0.058 0.000 1.177 85 A CA 1.307 53.340 52.037 -0.007 0.000 0.636 85 A CB -0.745 18.275 19.000 0.032 0.000 0.815 85 A HN 0.402 nan 8.150 nan 0.000 0.449 86 I N -1.552 118.961 120.570 -0.096 0.000 2.235 86 I HA -0.157 4.002 4.170 -0.018 0.000 0.241 86 I C 2.604 178.472 176.117 -0.414 0.000 1.085 86 I CA 1.143 62.348 61.300 -0.158 0.000 1.378 86 I CB -0.257 37.678 38.000 -0.109 0.000 1.076 86 I HN 0.186 nan 8.210 nan 0.000 0.415 87 R N 0.741 120.967 120.500 -0.457 0.000 2.276 87 R HA -0.124 4.205 4.340 -0.018 0.000 0.203 87 R C 2.029 178.073 176.300 -0.426 0.000 1.017 87 R CA 0.715 56.367 56.100 -0.747 0.000 1.010 87 R CB -0.127 29.986 30.300 -0.312 0.000 0.900 87 R HN 0.572 nan 8.270 nan 0.000 0.469 88 Q N 0.029 119.699 119.800 -0.216 0.000 2.451 88 Q HA 0.063 4.392 4.340 -0.018 0.000 0.206 88 Q C 0.169 176.156 176.000 -0.021 0.000 0.947 88 Q CA 0.384 56.142 55.803 -0.074 0.000 0.937 88 Q CB 0.140 28.853 28.738 -0.042 0.000 1.025 88 Q HN 0.199 nan 8.270 nan 0.000 0.511 89 L N 2.023 123.228 121.223 -0.031 0.000 2.399 89 L HA 0.426 4.755 4.340 -0.018 0.000 0.266 89 L C -2.140 174.857 176.870 0.212 0.000 1.114 89 L CA -2.673 52.209 54.840 0.071 0.000 0.804 89 L CB 0.270 42.361 42.059 0.053 0.000 1.146 89 L HN -0.077 nan 8.230 nan 0.000 0.451 90 P HA 0.012 nan 4.420 nan 0.000 0.265 90 P C -0.069 177.272 177.300 0.068 0.000 1.193 90 P CA -0.148 63.001 63.100 0.081 0.000 0.765 90 P CB 0.388 32.107 31.700 0.032 0.000 0.823 91 R N 3.019 123.477 120.500 -0.070 0.000 2.316 91 R HA -0.113 4.217 4.340 -0.018 0.000 0.202 91 R C 0.937 177.166 176.300 -0.119 0.000 1.029 91 R CA 1.140 57.093 56.100 -0.245 0.000 1.018 91 R CB -0.613 29.404 30.300 -0.472 0.000 0.888 91 R HN 0.504 nan 8.270 nan 0.000 0.471 92 E N 0.909 121.072 120.200 -0.062 0.000 2.511 92 E HA 0.071 4.410 4.350 -0.018 0.000 0.196 92 E C -0.240 176.349 176.600 -0.019 0.000 1.066 92 E CA -0.022 56.354 56.400 -0.041 0.000 0.871 92 E CB 0.255 29.937 29.700 -0.030 0.000 0.863 92 E HN 0.087 nan 8.360 nan 0.000 0.520 93 S N 1.597 117.298 115.700 0.001 0.000 2.579 93 S HA -0.050 4.409 4.470 -0.018 0.000 0.275 93 S C 0.079 174.685 174.600 0.010 0.000 1.345 93 S CA -0.536 57.673 58.200 0.016 0.000 1.031 93 S CB 0.625 63.851 63.200 0.043 0.000 0.892 93 S HN 0.283 nan 8.310 nan 0.000 0.529 94 D N 1.076 121.479 120.400 0.005 0.000 2.450 94 D HA 0.092 4.721 4.640 -0.018 0.000 0.247 94 D C 1.052 177.357 176.300 0.009 0.000 1.162 94 D CA -0.013 53.987 54.000 -0.001 0.000 0.879 94 D CB 0.980 41.777 40.800 -0.005 0.000 1.163 94 D HN 0.548 nan 8.370 nan 0.000 0.472 95 A N 3.920 126.743 122.820 0.005 0.000 1.940 95 A HA -0.149 4.161 4.320 -0.018 0.000 0.219 95 A C 2.289 179.883 177.584 0.016 0.000 1.176 95 A CA 1.272 53.320 52.037 0.019 0.000 0.631 95 A CB -0.421 18.585 19.000 0.011 0.000 0.814 95 A HN 0.559 nan 8.150 nan 0.000 0.446 96 V N -0.302 119.611 119.914 -0.001 0.000 2.358 96 V HA -0.207 3.902 4.120 -0.018 0.000 0.246 96 V C 2.988 179.086 176.094 0.007 0.000 1.047 96 V CA 1.848 64.147 62.300 -0.001 0.000 1.035 96 V CB -1.245 30.564 31.823 -0.024 0.000 0.658 96 V HN 0.598 nan 8.190 nan 0.000 0.452 97 A N -0.700 122.121 122.820 0.002 0.000 1.969 97 A HA -0.154 4.155 4.320 -0.018 0.000 0.218 97 A C 2.229 179.820 177.584 0.012 0.000 1.169 97 A CA 1.796 53.834 52.037 0.002 0.000 0.635 97 A CB -0.459 18.540 19.000 -0.001 0.000 0.810 97 A HN 0.495 nan 8.150 nan 0.000 0.445 98 M N -0.986 118.628 119.600 0.023 0.000 2.132 98 M HA -0.216 4.253 4.480 -0.018 0.000 0.263 98 M C 2.408 178.725 176.300 0.029 0.000 1.065 98 M CA 1.594 56.913 55.300 0.030 0.000 1.122 98 M CB -0.356 32.276 32.600 0.054 0.000 1.365 98 M HN 0.487 nan 8.290 nan 0.000 0.411 99 Q N -0.187 119.635 119.800 0.037 0.000 2.050 99 Q HA -0.174 4.156 4.340 -0.018 0.000 0.202 99 Q C 2.154 178.180 176.000 0.044 0.000 0.980 99 Q CA 1.487 57.320 55.803 0.049 0.000 0.840 99 Q CB -0.185 28.591 28.738 0.062 0.000 0.898 99 Q HN 0.532 nan 8.270 nan 0.000 0.424 100 M N -0.044 119.572 119.600 0.028 0.000 2.088 100 M HA -0.274 4.196 4.480 -0.018 0.000 0.256 100 M C 2.334 178.641 176.300 0.010 0.000 1.071 100 M CA 1.787 57.093 55.300 0.010 0.000 1.097 100 M CB -0.460 32.134 32.600 -0.009 0.000 1.315 100 M HN 0.317 nan 8.290 nan 0.000 0.406 101 A N -0.190 122.636 122.820 0.009 0.000 1.933 101 A HA -0.055 4.254 4.320 -0.018 0.000 0.218 101 A C 2.287 179.880 177.584 0.015 0.000 1.175 101 A CA 1.928 53.969 52.037 0.007 0.000 0.628 101 A CB -0.853 18.148 19.000 0.003 0.000 0.814 101 A HN 0.567 nan 8.150 nan 0.000 0.444 102 A N -0.518 122.314 122.820 0.019 0.000 1.873 102 A HA 0.004 4.314 4.320 -0.018 0.000 0.215 102 A C 2.179 179.778 177.584 0.025 0.000 1.186 102 A CA 1.812 53.861 52.037 0.020 0.000 0.616 102 A CB -0.894 18.119 19.000 0.021 0.000 0.823 102 A HN 0.445 nan 8.150 nan 0.000 0.442 103 V N -0.170 119.769 119.914 0.042 0.000 2.548 103 V HA -0.161 3.949 4.120 -0.018 0.000 0.249 103 V C 2.942 179.054 176.094 0.029 0.000 1.055 103 V CA 1.595 63.931 62.300 0.061 0.000 1.065 103 V CB -1.215 30.673 31.823 0.107 0.000 0.681 103 V HN 0.591 nan 8.190 nan 0.000 0.462 104 A N 0.326 123.156 122.820 0.016 0.000 1.930 104 A HA -0.056 4.253 4.320 -0.018 0.000 0.217 104 A C 2.436 180.018 177.584 -0.003 0.000 1.175 104 A CA 1.851 53.888 52.037 0.000 0.000 0.627 104 A CB -0.645 18.352 19.000 -0.006 0.000 0.815 104 A HN 0.548 nan 8.150 nan 0.000 0.443 105 A N -0.332 122.502 122.820 0.023 0.000 1.902 105 A HA -0.126 4.183 4.320 -0.018 0.000 0.217 105 A C 2.256 179.881 177.584 0.068 0.000 1.181 105 A CA 1.794 53.877 52.037 0.077 0.000 0.623 105 A CB -0.532 18.573 19.000 0.174 0.000 0.818 105 A HN 0.544 nan 8.150 nan 0.000 0.443 106 M N -0.655 118.921 119.600 -0.041 0.000 2.099 106 M HA -0.107 4.363 4.480 -0.018 0.000 0.262 106 M C 2.596 178.677 176.300 -0.365 0.000 1.067 106 M CA 1.375 56.525 55.300 -0.249 0.000 1.124 106 M CB -0.555 31.780 32.600 -0.441 0.000 1.353 106 M HN 0.460 nan 8.290 nan 0.000 0.410 107 A N 0.733 123.424 122.820 -0.216 0.000 1.908 107 A HA -0.118 4.191 4.320 -0.018 0.000 0.218 107 A C 2.393 179.933 177.584 -0.074 0.000 1.181 107 A CA 2.176 54.157 52.037 -0.094 0.000 0.627 107 A CB -0.941 18.061 19.000 0.002 0.000 0.818 107 A HN 0.511 nan 8.150 nan 0.000 0.445 108 A N 0.185 122.967 122.820 -0.063 0.000 1.855 108 A HA -0.078 4.231 4.320 -0.018 0.000 0.215 108 A C 2.568 180.114 177.584 -0.064 0.000 1.191 108 A CA 2.503 54.507 52.037 -0.057 0.000 0.613 108 A CB -1.080 17.882 19.000 -0.063 0.000 0.829 108 A HN 0.982 nan 8.150 nan 0.000 0.442 109 S N -0.067 115.597 115.700 -0.060 0.000 2.368 109 S HA -0.075 4.385 4.470 -0.018 0.000 0.224 109 S C 0.757 175.342 174.600 -0.025 0.000 1.029 109 S CA 0.837 59.017 58.200 -0.035 0.000 0.988 109 S CB -0.455 62.812 63.200 0.111 0.000 0.838 109 S HN 0.464 nan 8.310 nan 0.000 0.462 110 E N 3.021 123.174 120.200 -0.078 0.000 2.323 110 E HA 0.066 4.405 4.350 -0.018 0.000 0.313 110 E C 1.025 177.647 176.600 0.037 0.000 1.236 110 E CA 0.416 56.791 56.400 -0.041 0.000 1.333 110 E CB -0.310 29.300 29.700 -0.149 0.000 1.138 110 E HN 0.781 nan 8.360 nan 0.000 0.492 111 T N -1.904 112.668 114.554 0.030 0.000 3.072 111 T HA -0.056 4.283 4.350 -0.018 0.000 0.266 111 T C 1.440 176.178 174.700 0.062 0.000 1.127 111 T CA 0.528 62.651 62.100 0.038 0.000 1.107 111 T CB 0.179 69.056 68.868 0.014 0.000 0.910 111 T HN -0.080 nan 8.240 nan 0.000 0.513 112 K N 0.251 120.696 120.400 0.075 0.000 2.374 112 K HA 0.402 4.711 4.320 -0.018 0.000 0.196 112 K C -0.083 176.555 176.600 0.064 0.000 1.023 112 K CA -0.906 55.416 56.287 0.057 0.000 1.103 112 K CB -0.396 32.127 32.500 0.038 0.000 0.848 112 K HN 0.532 nan 8.250 nan 0.000 0.528 113 F N 1.787 121.720 119.950 -0.028 0.000 2.578 113 F HA 0.103 4.620 4.527 -0.018 0.000 0.376 113 F C -0.210 175.503 175.800 -0.145 0.000 1.085 113 F CA 0.427 58.378 58.000 -0.083 0.000 1.260 113 F CB 0.393 39.349 39.000 -0.073 0.000 1.095 113 F HN -0.207 nan 8.300 nan 0.000 0.573 114 K N 5.259 125.058 120.400 -1.002 0.000 2.498 114 K HA 0.226 4.535 4.320 -0.018 0.000 0.254 114 K C -1.804 174.156 176.600 -1.068 0.000 0.933 114 K CA -0.670 55.164 56.287 -0.755 0.000 0.806 114 K CB 1.391 33.712 32.500 -0.297 0.000 1.301 114 K HN 0.592 nan 8.250 nan 0.000 0.432 115 W N 2.037 123.053 121.300 -0.474 0.000 2.381 115 W HA 0.204 4.853 4.660 -0.018 0.000 0.321 115 W C 0.361 176.770 176.519 -0.183 0.000 1.407 115 W CA 0.335 57.520 57.345 -0.267 0.000 1.274 115 W CB 0.397 29.836 29.460 -0.034 0.000 1.310 115 W HN 0.437 nan 8.180 nan 0.000 0.551 116 N N 2.123 120.869 118.700 0.077 0.000 2.493 116 N HA 0.037 4.766 4.740 -0.018 0.000 0.279 116 N C 0.541 176.084 175.510 0.055 0.000 1.082 116 N CA -0.670 52.398 53.050 0.031 0.000 0.963 116 N CB 1.259 39.715 38.487 -0.053 0.000 1.627 116 N HN 0.212 nan 8.380 nan 0.000 0.499 117 K N 1.907 122.342 120.400 0.058 0.000 2.089 117 K HA -0.126 4.183 4.320 -0.018 0.000 0.210 117 K C 0.357 176.983 176.600 0.043 0.000 1.048 117 K CA 2.172 58.491 56.287 0.053 0.000 0.926 117 K CB -0.038 32.488 32.500 0.045 0.000 0.714 117 K HN 0.601 nan 8.250 nan 0.000 0.448 118 D N -1.211 119.210 120.400 0.034 0.000 2.277 118 D HA -0.051 4.578 4.640 -0.018 0.000 0.208 118 D C 1.434 177.756 176.300 0.036 0.000 0.962 118 D CA 1.693 55.715 54.000 0.037 0.000 0.865 118 D CB 0.070 40.888 40.800 0.029 0.000 0.939 118 D HN 0.592 nan 8.370 nan 0.000 0.510 119 T N -3.145 111.420 114.554 0.018 0.000 2.971 119 T HA 0.046 4.385 4.350 -0.018 0.000 0.252 119 T C 1.296 176.013 174.700 0.028 0.000 1.022 119 T CA -0.237 61.872 62.100 0.014 0.000 0.980 119 T CB 0.354 69.207 68.868 -0.025 0.000 1.044 119 T HN -0.266 nan 8.240 nan 0.000 0.501 120 D N 2.248 122.673 120.400 0.043 0.000 2.133 120 D HA -0.059 4.570 4.640 -0.018 0.000 0.195 120 D C 2.259 178.600 176.300 0.068 0.000 0.997 120 D CA 1.117 55.178 54.000 0.102 0.000 0.840 120 D CB -0.116 40.794 40.800 0.184 0.000 0.947 120 D HN 0.404 nan 8.370 nan 0.000 0.452 121 R N 0.262 120.756 120.500 -0.010 0.000 2.092 121 R HA -0.069 4.260 4.340 -0.018 0.000 0.231 121 R C 1.722 178.026 176.300 0.006 0.000 1.119 121 R CA 1.069 57.103 56.100 -0.110 0.000 0.970 121 R CB 0.036 30.111 30.300 -0.375 0.000 0.864 121 R HN 0.126 nan 8.270 nan 0.000 0.440 122 D N -0.199 120.239 120.400 0.063 0.000 2.183 122 D HA -0.088 4.541 4.640 -0.018 0.000 0.203 122 D C 1.874 178.221 176.300 0.079 0.000 0.969 122 D CA 0.869 54.923 54.000 0.091 0.000 0.842 122 D CB 0.021 40.877 40.800 0.092 0.000 0.957 122 D HN 0.003 nan 8.370 nan 0.000 0.484 123 V N 1.548 121.515 119.914 0.088 0.000 2.295 123 V HA -0.237 3.872 4.120 -0.018 0.000 0.246 123 V C 2.572 178.713 176.094 0.079 0.000 1.049 123 V CA 1.848 64.216 62.300 0.114 0.000 1.024 123 V CB -0.780 31.148 31.823 0.174 0.000 0.648 123 V HN 0.166 nan 8.190 nan 0.000 0.447 124 A N 0.050 122.909 122.820 0.065 0.000 1.877 124 A HA -0.145 4.164 4.320 -0.018 0.000 0.216 124 A C 2.455 180.075 177.584 0.061 0.000 1.186 124 A CA 2.259 54.327 52.037 0.052 0.000 0.620 124 A CB -0.956 18.073 19.000 0.047 0.000 0.822 124 A HN 0.579 nan 8.150 nan 0.000 0.443 125 A N -0.508 122.358 122.820 0.077 0.000 1.883 125 A HA -0.247 4.062 4.320 -0.018 0.000 0.217 125 A C 2.053 179.613 177.584 -0.040 0.000 1.186 125 A CA 1.997 54.058 52.037 0.039 0.000 0.624 125 A CB -0.633 18.384 19.000 0.029 0.000 0.822 125 A HN 0.672 nan 8.150 nan 0.000 0.444 126 E N -1.423 118.775 120.200 -0.002 0.000 2.106 126 E HA -0.217 4.122 4.350 -0.018 0.000 0.192 126 E C 1.921 178.560 176.600 0.065 0.000 0.984 126 E CA 1.452 57.857 56.400 0.007 0.000 0.806 126 E CB -0.146 29.578 29.700 0.040 0.000 0.750 126 E HN 0.527 nan 8.360 nan 0.000 0.458 127 M N 0.629 120.289 119.600 0.100 0.000 2.159 127 M HA -0.097 4.372 4.480 -0.018 0.000 0.263 127 M C 1.750 178.129 176.300 0.130 0.000 1.063 127 M CA 1.377 56.764 55.300 0.145 0.000 1.110 127 M CB -0.172 32.503 32.600 0.124 0.000 1.374 127 M HN 0.155 nan 8.290 nan 0.000 0.411 128 I N -0.432 120.190 120.570 0.088 0.000 2.208 128 I HA -0.234 3.925 4.170 -0.018 0.000 0.245 128 I C 2.360 178.602 176.117 0.209 0.000 1.097 128 I CA 1.425 62.775 61.300 0.084 0.000 1.363 128 I CB -1.214 36.776 38.000 -0.015 0.000 1.051 128 I HN 0.491 nan 8.210 nan 0.000 0.413 129 G N 0.527 109.429 108.800 0.169 0.000 2.418 129 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.217 129 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.217 129 G C 1.804 176.886 174.900 0.304 0.000 1.158 129 G CA 0.415 45.667 45.100 0.253 0.000 0.771 129 G HN 0.285 nan 8.290 nan 0.000 0.545 130 R N -0.993 119.624 120.500 0.195 0.000 2.096 130 R HA 0.028 4.357 4.340 -0.018 0.000 0.235 130 R C 2.463 178.866 176.300 0.171 0.000 1.127 130 R CA 1.421 57.623 56.100 0.170 0.000 0.968 130 R CB -0.326 30.055 30.300 0.134 0.000 0.861 130 R HN 0.337 nan 8.270 nan 0.000 0.440 131 M N 0.288 119.996 119.600 0.181 0.000 2.213 131 M HA -0.139 4.330 4.480 -0.018 0.000 0.263 131 M C 2.206 178.587 176.300 0.135 0.000 1.062 131 M CA 1.482 56.872 55.300 0.150 0.000 1.105 131 M CB -0.226 32.456 32.600 0.137 0.000 1.385 131 M HN 0.013 nan 8.290 nan 0.000 0.417 132 S N -0.384 115.435 115.700 0.197 0.000 2.343 132 S HA -0.131 4.328 4.470 -0.018 0.000 0.219 132 S C 2.049 176.762 174.600 0.189 0.000 1.033 132 S CA 1.622 59.908 58.200 0.142 0.000 1.014 132 S CB -0.599 62.677 63.200 0.127 0.000 0.915 132 S HN 0.631 nan 8.310 nan 0.000 0.435 133 A N 1.219 124.144 122.820 0.174 0.000 1.908 133 A HA -0.052 4.257 4.320 -0.018 0.000 0.218 133 A C 2.145 179.788 177.584 0.098 0.000 1.181 133 A CA 1.675 53.781 52.037 0.115 0.000 0.627 133 A CB -0.862 18.211 19.000 0.121 0.000 0.818 133 A HN 0.630 nan 8.150 nan 0.000 0.445 134 I N -0.413 120.219 120.570 0.103 0.000 2.163 134 I HA -0.245 3.914 4.170 -0.018 0.000 0.243 134 I C 2.565 178.748 176.117 0.110 0.000 1.085 134 I CA 1.894 63.245 61.300 0.084 0.000 1.347 134 I CB -0.513 37.536 38.000 0.081 0.000 1.044 134 I HN 0.286 nan 8.210 nan 0.000 0.408 135 T N 0.086 114.732 114.554 0.153 0.000 2.821 135 T HA -0.092 4.247 4.350 -0.018 0.000 0.267 135 T C 2.003 176.877 174.700 0.290 0.000 1.046 135 T CA 0.964 63.189 62.100 0.208 0.000 1.139 135 T CB -0.277 68.693 68.868 0.170 0.000 0.871 135 T HN 0.092 nan 8.240 nan 0.000 0.454 136 V N 2.763 122.840 119.914 0.272 0.000 2.255 136 V HA -0.209 3.900 4.120 -0.018 0.000 0.247 136 V C 2.453 178.612 176.094 0.108 0.000 1.051 136 V CA 1.624 63.982 62.300 0.096 0.000 1.018 136 V CB -0.536 31.287 31.823 -0.001 0.000 0.641 136 V HN 0.484 nan 8.190 nan 0.000 0.445 137 N N -0.176 118.577 118.700 0.088 0.000 2.331 137 N HA -0.081 4.648 4.740 -0.018 0.000 0.180 137 N C 1.738 177.303 175.510 0.092 0.000 1.019 137 N CA 1.084 54.173 53.050 0.064 0.000 0.881 137 N CB -0.146 38.358 38.487 0.027 0.000 0.972 137 N HN 0.358 nan 8.380 nan 0.000 0.435 138 V N 0.832 120.816 119.914 0.116 0.000 2.307 138 V HA -0.238 3.871 4.120 -0.018 0.000 0.245 138 V C 2.087 178.272 176.094 0.151 0.000 1.045 138 V CA 1.391 63.769 62.300 0.130 0.000 1.024 138 V CB -0.691 31.200 31.823 0.113 0.000 0.651 138 V HN 0.243 nan 8.190 nan 0.000 0.449 139 Y N 1.389 121.715 120.300 0.042 0.000 2.097 139 Y HA -0.243 4.297 4.550 -0.018 0.000 0.282 139 Y C 2.706 178.604 175.900 -0.005 0.000 1.152 139 Y CA 1.853 59.964 58.100 0.019 0.000 1.136 139 Y CB -0.313 38.153 38.460 0.011 0.000 0.975 139 Y HN 0.070 nan 8.280 nan 0.000 0.498 140 R N -1.328 119.133 120.500 -0.065 0.000 2.152 140 R HA -0.196 4.133 4.340 -0.018 0.000 0.232 140 R C 2.052 178.297 176.300 -0.091 0.000 1.117 140 R CA 1.407 57.421 56.100 -0.144 0.000 0.981 140 R CB -0.508 29.778 30.300 -0.023 0.000 0.870 140 R HN 0.492 nan 8.270 nan 0.000 0.451 141 H N 0.576 119.580 119.070 -0.110 0.000 2.403 141 H HA 0.062 4.607 4.556 -0.018 0.000 0.298 141 H C 1.767 177.032 175.328 -0.105 0.000 1.059 141 H CA 1.307 57.304 56.048 -0.084 0.000 1.363 141 H CB 0.029 29.765 29.762 -0.044 0.000 1.410 141 H HN 0.042 nan 8.280 nan 0.000 0.528 142 I N -0.223 120.216 120.570 -0.219 0.000 2.252 142 I HA -0.202 3.957 4.170 -0.018 0.000 0.245 142 I C 1.429 177.376 176.117 -0.283 0.000 1.102 142 I CA 0.867 62.012 61.300 -0.259 0.000 1.385 142 I CB -0.095 37.819 38.000 -0.143 0.000 1.064 142 I HN 0.286 nan 8.210 nan 0.000 0.414 143 M N -0.143 119.241 119.600 -0.359 0.000 2.618 143 M HA 0.057 4.526 4.480 -0.018 0.000 0.240 143 M C 0.406 176.570 176.300 -0.225 0.000 1.123 143 M CA 0.267 55.365 55.300 -0.336 0.000 1.060 143 M CB -1.435 30.835 32.600 -0.549 0.000 1.535 143 M HN 0.238 nan 8.290 nan 0.000 0.507 144 N N 1.753 120.326 118.700 -0.211 0.000 2.726 144 N HA -0.152 4.577 4.740 -0.018 0.000 0.253 144 N C -1.212 174.239 175.510 -0.098 0.000 1.059 144 N CA 0.556 53.521 53.050 -0.142 0.000 0.701 144 N CB -0.684 37.731 38.487 -0.120 0.000 0.899 144 N HN 0.407 nan 8.380 nan 0.000 0.548 145 M N 0.141 119.686 119.600 -0.091 0.000 2.662 145 M HA 0.523 4.993 4.480 -0.018 0.000 0.310 145 M C -2.148 174.136 176.300 -0.026 0.000 1.204 145 M CA -1.864 53.399 55.300 -0.062 0.000 0.891 145 M CB 1.682 34.231 32.600 -0.085 0.000 1.732 145 M HN -0.104 nan 8.290 nan 0.000 0.467 146 P HA 0.171 nan 4.420 nan 0.000 0.268 146 P C -0.961 176.336 177.300 -0.005 0.000 1.205 146 P CA -0.252 62.845 63.100 -0.006 0.000 0.771 146 P CB 0.362 32.058 31.700 -0.007 0.000 0.858 147 A N 2.264 125.084 122.820 -0.000 0.000 2.531 147 A HA 0.248 4.557 4.320 -0.018 0.000 0.236 147 A C 0.327 177.905 177.584 -0.010 0.000 1.062 147 A CA 0.557 52.592 52.037 -0.003 0.000 0.760 147 A CB -0.456 18.540 19.000 -0.008 0.000 0.995 147 A HN 0.573 nan 8.150 nan 0.000 0.501 148 E N 1.273 121.464 120.200 -0.014 0.000 2.314 148 E HA 0.615 4.954 4.350 -0.018 0.000 0.272 148 E C -1.506 175.076 176.600 -0.031 0.000 0.884 148 E CA -0.437 55.949 56.400 -0.024 0.000 0.753 148 E CB 1.250 30.930 29.700 -0.033 0.000 1.213 148 E HN 0.578 nan 8.360 nan 0.000 0.432 149 L N 5.175 126.378 121.223 -0.033 0.000 2.309 149 L HA 0.580 4.910 4.340 -0.018 0.000 0.282 149 L C -1.935 174.879 176.870 -0.095 0.000 1.036 149 L CA -2.219 52.598 54.840 -0.038 0.000 0.806 149 L CB 1.506 43.563 42.059 -0.003 0.000 1.220 149 L HN 0.511 nan 8.230 nan 0.000 0.429 150 P HA 0.092 nan 4.420 nan 0.000 0.268 150 P C -1.268 175.821 177.300 -0.352 0.000 1.205 150 P CA -0.074 62.782 63.100 -0.406 0.000 0.771 150 P CB 0.631 31.836 31.700 -0.824 0.000 0.858 151 K N 3.355 123.612 120.400 -0.238 0.000 2.208 151 K HA 0.517 4.826 4.320 -0.018 0.000 0.247 151 K C -2.450 174.174 176.600 0.041 0.000 0.953 151 K CA -2.287 53.979 56.287 -0.036 0.000 0.837 151 K CB 0.522 33.018 32.500 -0.006 0.000 1.131 151 K HN 0.264 nan 8.250 nan 0.000 0.431 152 P HA -0.035 nan 4.420 nan 0.000 0.266 152 P C -0.601 176.786 177.300 0.144 0.000 1.195 152 P CA 0.138 63.396 63.100 0.264 0.000 0.768 152 P CB 0.819 32.636 31.700 0.196 0.000 0.838 153 S N 0.438 116.228 115.700 0.150 0.000 3.003 153 S HA 0.304 4.763 4.470 -0.018 0.000 0.313 153 S C 0.543 175.210 174.600 0.111 0.000 1.230 153 S CA -0.584 57.677 58.200 0.102 0.000 0.977 153 S CB 0.420 63.664 63.200 0.072 0.000 1.340 153 S HN 0.242 nan 8.310 nan 0.000 0.608 154 D N 1.878 122.333 120.400 0.092 0.000 2.097 154 D HA 0.056 4.686 4.640 -0.018 0.000 0.195 154 D C 1.051 177.422 176.300 0.119 0.000 0.989 154 D CA 2.027 56.081 54.000 0.090 0.000 0.827 154 D CB -0.230 40.612 40.800 0.070 0.000 0.966 154 D HN 0.668 nan 8.370 nan 0.000 0.456 155 S N -1.610 114.174 115.700 0.139 0.000 2.599 155 S HA 0.228 4.687 4.470 -0.018 0.000 0.287 155 S C 0.513 175.261 174.600 0.246 0.000 1.105 155 S CA -0.903 57.409 58.200 0.187 0.000 0.899 155 S CB 1.800 65.098 63.200 0.163 0.000 1.100 155 S HN 0.114 nan 8.310 nan 0.000 0.482 156 Y N 2.246 122.653 120.300 0.177 0.000 2.165 156 Y HA -0.076 4.463 4.550 -0.019 0.000 0.286 156 Y C 2.426 178.455 175.900 0.216 0.000 1.155 156 Y CA 2.357 60.589 58.100 0.220 0.000 1.164 156 Y CB -0.815 37.763 38.460 0.196 0.000 0.978 156 Y HN 0.902 nan 8.280 nan 0.000 0.513 157 A N -0.022 122.958 122.820 0.267 0.000 1.902 157 A HA -0.230 4.079 4.320 -0.018 0.000 0.217 157 A C 2.240 179.940 177.584 0.194 0.000 1.181 157 A CA 1.838 54.013 52.037 0.230 0.000 0.623 157 A CB -0.888 18.260 19.000 0.247 0.000 0.818 157 A HN 0.643 nan 8.150 nan 0.000 0.443 158 E N -0.089 120.197 120.200 0.144 0.000 2.051 158 E HA -0.141 4.198 4.350 -0.018 0.000 0.192 158 E C 2.156 178.782 176.600 0.044 0.000 0.991 158 E CA 1.317 57.776 56.400 0.099 0.000 0.799 158 E CB -0.100 29.650 29.700 0.083 0.000 0.748 158 E HN 0.545 nan 8.360 nan 0.000 0.449 159 S N 0.355 116.062 115.700 0.012 0.000 2.370 159 S HA -0.188 4.271 4.470 -0.018 0.000 0.226 159 S C 1.542 176.045 174.600 -0.161 0.000 1.033 159 S CA 1.360 59.498 58.200 -0.103 0.000 1.011 159 S CB -0.489 62.617 63.200 -0.157 0.000 0.852 159 S HN 0.416 nan 8.310 nan 0.000 0.457 160 F N 2.154 121.942 119.950 -0.271 0.000 2.113 160 F HA -0.013 4.503 4.527 -0.019 0.000 0.297 160 F C 1.811 177.562 175.800 -0.082 0.000 1.103 160 F CA 1.145 59.004 58.000 -0.235 0.000 1.248 160 F CB -0.458 38.380 39.000 -0.270 0.000 0.999 160 F HN 0.085 nan 8.300 nan 0.000 0.475 161 L N 0.200 121.331 121.223 -0.152 0.000 2.005 161 L HA -0.255 4.074 4.340 -0.018 0.000 0.207 161 L C 2.315 179.152 176.870 -0.055 0.000 1.072 161 L CA 1.470 56.254 54.840 -0.093 0.000 0.744 161 L CB -0.963 41.210 42.059 0.189 0.000 0.895 161 L HN 0.146 nan 8.230 nan 0.000 0.433 162 N N 0.398 119.079 118.700 -0.032 0.000 2.094 162 N HA -0.193 4.536 4.740 -0.018 0.000 0.191 162 N C 1.763 177.232 175.510 -0.068 0.000 1.023 162 N CA 1.688 54.725 53.050 -0.021 0.000 0.857 162 N CB -0.382 38.090 38.487 -0.024 0.000 1.013 162 N HN 0.349 nan 8.380 nan 0.000 0.426 163 A N 0.453 123.181 122.820 -0.153 0.000 1.929 163 A HA 0.183 4.493 4.320 -0.018 0.000 0.216 163 A C 2.311 179.782 177.584 -0.188 0.000 1.176 163 A CA 1.617 53.557 52.037 -0.161 0.000 0.628 163 A CB -0.676 18.207 19.000 -0.195 0.000 0.816 163 A HN 0.310 nan 8.150 nan 0.000 0.444 164 A N -1.211 121.389 122.820 -0.367 0.000 1.897 164 A HA 0.109 4.419 4.320 -0.018 0.000 0.215 164 A C 1.838 179.229 177.584 -0.321 0.000 1.181 164 A CA 1.426 53.192 52.037 -0.452 0.000 0.620 164 A CB -0.584 17.824 19.000 -0.988 0.000 0.821 164 A HN 0.445 nan 8.150 nan 0.000 0.443 165 F N -0.973 118.880 119.950 -0.161 0.000 2.473 165 F HA 0.320 4.838 4.527 -0.016 0.000 0.294 165 F C 1.943 177.715 175.800 -0.046 0.000 1.103 165 F CA 0.615 58.561 58.000 -0.091 0.000 1.442 165 F CB -0.156 38.727 39.000 -0.195 0.000 1.097 165 F HN 0.374 nan 8.300 nan 0.000 0.547 166 G N 1.297 110.153 108.800 0.093 0.000 2.160 166 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.244 166 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.244 166 G C 0.157 175.081 174.900 0.042 0.000 1.022 166 G CA 0.226 45.354 45.100 0.046 0.000 0.741 166 G HN 0.559 nan 8.290 nan 0.000 0.508 167 R N -1.820 118.709 120.500 0.050 0.000 2.680 167 R HA 0.707 5.036 4.340 -0.018 0.000 0.269 167 R C -0.653 175.647 176.300 0.001 0.000 1.026 167 R CA -1.225 54.883 56.100 0.013 0.000 0.889 167 R CB 0.911 31.206 30.300 -0.010 0.000 1.241 167 R HN 0.044 nan 8.270 nan 0.000 0.463 168 K N 1.806 122.198 120.400 -0.013 0.000 2.412 168 K HA 0.282 4.591 4.320 -0.018 0.000 0.284 168 K C -0.587 175.995 176.600 -0.030 0.000 1.046 168 K CA 0.252 56.531 56.287 -0.013 0.000 0.999 168 K CB 0.687 33.181 32.500 -0.011 0.000 0.941 168 K HN 0.696 nan 8.250 nan 0.000 0.474 169 A N 3.926 126.735 122.820 -0.017 0.000 2.371 169 A HA 0.343 4.652 4.320 -0.018 0.000 0.257 169 A C 0.076 177.647 177.584 -0.021 0.000 1.089 169 A CA -0.151 51.867 52.037 -0.033 0.000 0.794 169 A CB -0.116 18.892 19.000 0.012 0.000 1.029 169 A HN 0.905 nan 8.150 nan 0.000 0.488 170 T N -0.353 114.178 114.554 -0.037 0.000 2.868 170 T HA 0.235 4.574 4.350 -0.018 0.000 0.292 170 T C 1.042 175.741 174.700 -0.000 0.000 1.028 170 T CA 0.116 62.203 62.100 -0.023 0.000 1.059 170 T CB 0.816 69.662 68.868 -0.036 0.000 0.991 170 T HN 0.732 nan 8.240 nan 0.000 0.531 171 K N 0.847 121.249 120.400 0.003 0.000 2.074 171 K HA -0.236 4.074 4.320 -0.018 0.000 0.209 171 K C 1.910 178.520 176.600 0.017 0.000 1.048 171 K CA 2.109 58.404 56.287 0.013 0.000 0.926 171 K CB -0.277 32.228 32.500 0.007 0.000 0.713 171 K HN 0.760 nan 8.250 nan 0.000 0.444 172 E N 0.757 120.960 120.200 0.005 0.000 2.051 172 E HA -0.189 4.151 4.350 -0.018 0.000 0.192 172 E C 1.935 178.550 176.600 0.024 0.000 0.991 172 E CA 1.884 58.287 56.400 0.005 0.000 0.799 172 E CB -0.107 29.587 29.700 -0.010 0.000 0.748 172 E HN 0.453 nan 8.360 nan 0.000 0.449 173 E N 0.314 120.528 120.200 0.023 0.000 2.077 173 E HA -0.158 4.181 4.350 -0.018 0.000 0.193 173 E C 2.132 178.796 176.600 0.108 0.000 0.989 173 E CA 0.983 57.416 56.400 0.054 0.000 0.800 173 E CB -0.183 29.521 29.700 0.005 0.000 0.746 173 E HN 0.252 nan 8.360 nan 0.000 0.452 174 I N 1.547 122.171 120.570 0.090 0.000 2.179 174 I HA -0.271 3.888 4.170 -0.018 0.000 0.242 174 I C 1.902 178.088 176.117 0.116 0.000 1.088 174 I CA 1.077 62.447 61.300 0.116 0.000 1.357 174 I CB -0.223 37.830 38.000 0.089 0.000 1.051 174 I HN 0.034 nan 8.210 nan 0.000 0.409 175 D N 1.050 121.497 120.400 0.079 0.000 2.117 175 D HA -0.154 4.475 4.640 -0.018 0.000 0.197 175 D C 2.272 178.611 176.300 0.065 0.000 0.987 175 D CA 1.640 55.677 54.000 0.061 0.000 0.829 175 D CB -0.182 40.636 40.800 0.030 0.000 0.961 175 D HN 0.367 nan 8.370 nan 0.000 0.460 176 A N 0.656 123.522 122.820 0.077 0.000 1.933 176 A HA -0.166 4.143 4.320 -0.018 0.000 0.218 176 A C 2.129 179.804 177.584 0.151 0.000 1.175 176 A CA 1.523 53.612 52.037 0.087 0.000 0.628 176 A CB -0.413 18.644 19.000 0.095 0.000 0.814 176 A HN 0.135 nan 8.150 nan 0.000 0.444 177 M N 0.160 119.888 119.600 0.213 0.000 2.200 177 M HA -0.037 4.432 4.480 -0.018 0.000 0.265 177 M C 1.655 178.091 176.300 0.228 0.000 1.066 177 M CA 1.830 57.305 55.300 0.292 0.000 1.127 177 M CB -0.825 31.994 32.600 0.366 0.000 1.379 177 M HN 0.510 nan 8.290 nan 0.000 0.420 178 N N -1.184 117.620 118.700 0.174 0.000 2.166 178 N HA -0.137 4.592 4.740 -0.018 0.000 0.186 178 N C 1.260 176.824 175.510 0.089 0.000 1.019 178 N CA 2.142 55.278 53.050 0.143 0.000 0.856 178 N CB -0.161 38.397 38.487 0.117 0.000 0.993 178 N HN 0.416 nan 8.380 nan 0.000 0.426 179 T N -0.492 114.088 114.554 0.042 0.000 2.812 179 T HA 0.024 4.363 4.350 -0.018 0.000 0.264 179 T C 1.868 176.510 174.700 -0.096 0.000 1.042 179 T CA 1.133 63.202 62.100 -0.052 0.000 1.140 179 T CB -0.560 68.240 68.868 -0.113 0.000 0.870 179 T HN 0.405 nan 8.240 nan 0.000 0.445 180 A N 1.247 124.076 122.820 0.016 0.000 1.933 180 A HA 0.025 4.334 4.320 -0.018 0.000 0.218 180 A C 2.255 179.963 177.584 0.207 0.000 1.175 180 A CA 1.155 53.282 52.037 0.150 0.000 0.628 180 A CB -0.815 18.410 19.000 0.375 0.000 0.814 180 A HN 0.475 nan 8.150 nan 0.000 0.444 181 L N -0.890 120.442 121.223 0.182 0.000 2.156 181 L HA -0.097 4.232 4.340 -0.018 0.000 0.208 181 L C 2.345 179.266 176.870 0.085 0.000 1.095 181 L CA 0.900 55.832 54.840 0.153 0.000 0.770 181 L CB -0.363 41.792 42.059 0.161 0.000 0.914 181 L HN 0.364 nan 8.230 nan 0.000 0.439 182 I N -0.624 119.985 120.570 0.065 0.000 2.333 182 I HA -0.249 3.910 4.170 -0.018 0.000 0.246 182 I C 2.292 178.496 176.117 0.145 0.000 1.106 182 I CA 1.042 62.397 61.300 0.092 0.000 1.411 182 I CB -0.109 37.946 38.000 0.092 0.000 1.082 182 I HN 0.168 nan 8.210 nan 0.000 0.420 183 L N -0.654 120.557 121.223 -0.019 0.000 2.131 183 L HA -0.211 4.118 4.340 -0.018 0.000 0.210 183 L C 1.919 178.778 176.870 -0.019 0.000 1.092 183 L CA 1.608 56.373 54.840 -0.125 0.000 0.759 183 L CB -0.420 41.303 42.059 -0.559 0.000 0.903 183 L HN 0.295 nan 8.230 nan 0.000 0.435 184 Y N -1.092 119.224 120.300 0.027 0.000 2.457 184 Y HA -0.040 4.500 4.550 -0.017 0.000 0.263 184 Y C 2.424 178.287 175.900 -0.062 0.000 1.164 184 Y CA -0.346 57.702 58.100 -0.087 0.000 1.274 184 Y CB 0.152 38.471 38.460 -0.234 0.000 1.097 184 Y HN 0.094 nan 8.280 nan 0.000 0.523 185 T N -0.094 114.485 114.554 0.043 0.000 2.624 185 T HA -0.236 4.103 4.350 -0.018 0.000 0.268 185 T C 0.299 174.776 174.700 -0.373 0.000 1.041 185 T CA 1.949 63.873 62.100 -0.293 0.000 1.159 185 T CB -0.222 68.284 68.868 -0.602 0.000 0.863 185 T HN 0.261 nan 8.240 nan 0.000 0.434 186 D N -1.902 118.404 120.400 -0.157 0.000 2.654 186 D HA 0.267 4.897 4.640 -0.018 0.000 0.231 186 D C -1.187 175.401 176.300 0.480 0.000 1.239 186 D CA -0.636 53.395 54.000 0.052 0.000 0.790 186 D CB 1.072 41.809 40.800 -0.105 0.000 1.480 186 D HN 0.149 nan 8.370 nan 0.000 0.442 187 H N 3.017 122.278 119.070 0.319 0.000 2.901 187 H HA 0.195 4.740 4.556 -0.018 0.000 0.227 187 H C 0.289 175.766 175.328 0.249 0.000 1.390 187 H CA 0.120 56.374 56.048 0.342 0.000 1.120 187 H CB 0.309 30.296 29.762 0.376 0.000 2.131 187 H HN 0.746 nan 8.280 nan 0.000 0.549 188 E N -0.381 119.946 120.200 0.212 0.000 3.056 188 E HA -0.276 4.063 4.350 -0.018 0.000 0.385 188 E C -0.499 175.997 176.600 -0.174 0.000 1.474 188 E CA 2.031 58.482 56.400 0.086 0.000 1.245 188 E CB -1.056 28.666 29.700 0.037 0.000 1.631 188 E HN 0.210 nan 8.360 nan 0.000 0.513 189 V N -0.546 119.326 119.914 -0.069 0.000 2.454 189 V HA 0.521 4.630 4.120 -0.018 0.000 0.255 189 V C -2.058 174.034 176.094 -0.002 0.000 1.009 189 V CA -0.744 61.505 62.300 -0.084 0.000 1.149 189 V CB 0.447 32.225 31.823 -0.076 0.000 1.418 189 V HN 0.268 nan 8.190 nan 0.000 0.567 190 P HA 0.329 nan 4.420 nan 0.000 0.286 190 P C 1.310 178.584 177.300 -0.042 0.000 1.293 190 P CA 0.525 63.641 63.100 0.027 0.000 0.770 190 P CB 1.220 33.033 31.700 0.189 0.000 1.206 191 A N 0.680 123.349 122.820 -0.251 0.000 1.892 191 A HA -0.227 4.082 4.320 -0.018 0.000 0.218 191 A C 2.361 179.951 177.584 0.010 0.000 1.188 191 A CA 2.965 54.895 52.037 -0.178 0.000 0.631 191 A CB -1.937 16.884 19.000 -0.299 0.000 0.822 191 A HN 0.695 nan 8.150 nan 0.000 0.447 192 S N -0.827 115.025 115.700 0.254 0.000 2.348 192 S HA -0.182 4.277 4.470 -0.018 0.000 0.221 192 S C 1.901 176.535 174.600 0.056 0.000 1.033 192 S CA 2.006 60.345 58.200 0.230 0.000 1.010 192 S CB -1.480 62.018 63.200 0.497 0.000 0.891 192 S HN 0.512 nan 8.310 nan 0.000 0.442 193 T N 2.280 116.990 114.554 0.260 0.000 2.720 193 T HA -0.101 4.238 4.350 -0.018 0.000 0.268 193 T C 2.030 176.782 174.700 0.086 0.000 1.037 193 T CA 1.987 64.207 62.100 0.201 0.000 1.144 193 T CB -1.144 67.826 68.868 0.169 0.000 0.864 193 T HN 0.612 nan 8.240 nan 0.000 0.444 194 T N 2.082 116.643 114.554 0.012 0.000 2.684 194 T HA -0.059 4.280 4.350 -0.018 0.000 0.267 194 T C 2.432 177.080 174.700 -0.085 0.000 1.036 194 T CA 1.217 63.287 62.100 -0.050 0.000 1.148 194 T CB -0.634 68.198 68.868 -0.060 0.000 0.863 194 T HN 0.454 nan 8.240 nan 0.000 0.436 195 A N 1.451 124.217 122.820 -0.089 0.000 1.908 195 A HA 0.072 4.381 4.320 -0.018 0.000 0.218 195 A C 2.643 180.112 177.584 -0.191 0.000 1.181 195 A CA 1.932 53.891 52.037 -0.131 0.000 0.627 195 A CB -1.392 17.532 19.000 -0.127 0.000 0.818 195 A HN 0.525 nan 8.150 nan 0.000 0.445 196 G N -0.404 108.279 108.800 -0.196 0.000 2.408 196 G HA2 -0.121 3.828 3.960 -0.018 0.000 0.217 196 G HA3 -0.121 3.828 3.960 -0.018 0.000 0.217 196 G C 1.553 176.162 174.900 -0.485 0.000 1.150 196 G CA 0.941 45.816 45.100 -0.374 0.000 0.776 196 G HN 0.428 nan 8.290 nan 0.000 0.542 197 L N 0.283 121.409 121.223 -0.162 0.000 2.083 197 L HA -0.104 4.225 4.340 -0.018 0.000 0.209 197 L C 3.005 179.632 176.870 -0.405 0.000 1.083 197 L CA 0.504 55.175 54.840 -0.282 0.000 0.752 197 L CB -0.389 41.518 42.059 -0.255 0.000 0.899 197 L HN 0.098 nan 8.230 nan 0.000 0.433 198 V N -0.083 119.659 119.914 -0.286 0.000 2.295 198 V HA -0.307 3.802 4.120 -0.018 0.000 0.246 198 V C 2.736 178.704 176.094 -0.210 0.000 1.049 198 V CA 1.849 64.014 62.300 -0.225 0.000 1.024 198 V CB -0.959 30.771 31.823 -0.156 0.000 0.648 198 V HN 0.494 nan 8.190 nan 0.000 0.447 199 A N 0.637 123.314 122.820 -0.239 0.000 1.877 199 A HA -0.161 4.148 4.320 -0.018 0.000 0.216 199 A C 2.352 179.826 177.584 -0.183 0.000 1.186 199 A CA 2.285 54.198 52.037 -0.206 0.000 0.620 199 A CB -0.788 18.067 19.000 -0.243 0.000 0.822 199 A HN 0.698 nan 8.150 nan 0.000 0.443 200 V N -1.213 118.532 119.914 -0.283 0.000 2.970 200 V HA -0.093 4.017 4.120 -0.018 0.000 0.260 200 V C 2.225 178.227 176.094 -0.153 0.000 1.100 200 V CA 2.053 64.241 62.300 -0.187 0.000 1.122 200 V CB -1.112 30.520 31.823 -0.319 0.000 0.721 200 V HN 0.697 nan 8.190 nan 0.000 0.483 201 S N 1.815 117.416 115.700 -0.165 0.000 2.474 201 S HA -0.154 4.305 4.470 -0.018 0.000 0.235 201 S C 1.808 176.403 174.600 -0.009 0.000 0.997 201 S CA 1.372 59.547 58.200 -0.042 0.000 0.949 201 S CB -1.132 62.019 63.200 -0.082 0.000 0.766 201 S HN 0.907 nan 8.310 nan 0.000 0.517 202 T N -0.552 113.990 114.554 -0.021 0.000 3.129 202 T HA 0.375 4.714 4.350 -0.018 0.000 0.251 202 T C 0.870 175.603 174.700 0.056 0.000 1.117 202 T CA 0.154 62.261 62.100 0.011 0.000 1.034 202 T CB -0.814 68.055 68.868 0.001 0.000 0.968 202 T HN 0.488 nan 8.240 nan 0.000 0.526 203 L N 0.201 121.467 121.223 0.072 0.000 4.291 203 L HA -0.184 4.145 4.340 -0.018 0.000 0.413 203 L C 0.784 177.883 176.870 0.383 0.000 1.162 203 L CA 0.031 54.992 54.840 0.202 0.000 0.961 203 L CB -2.673 39.488 42.059 0.170 0.000 2.095 203 L HN 0.444 nan 8.230 nan 0.000 0.838 204 S N 0.293 116.153 115.700 0.267 0.000 2.589 204 S HA 0.268 4.727 4.470 -0.018 0.000 0.265 204 S C 0.439 175.261 174.600 0.370 0.000 1.342 204 S CA 0.130 58.465 58.200 0.225 0.000 1.005 204 S CB 0.803 64.046 63.200 0.072 0.000 0.909 204 S HN 0.438 nan 8.310 nan 0.000 0.555 205 D N 1.680 122.149 120.400 0.115 0.000 2.371 205 D HA 0.104 4.733 4.640 -0.018 0.000 0.242 205 D C 1.230 177.284 176.300 -0.411 0.000 1.218 205 D CA -0.377 53.467 54.000 -0.261 0.000 0.945 205 D CB 0.258 40.853 40.800 -0.342 0.000 1.137 205 D HN 0.457 nan 8.370 nan 0.000 0.464 206 M N 0.325 119.216 119.600 -1.182 0.000 2.108 206 M HA -0.138 4.332 4.480 -0.018 0.000 0.261 206 M C 1.228 177.226 176.300 -0.504 0.000 1.066 206 M CA 1.544 56.415 55.300 -0.716 0.000 1.107 206 M CB -0.371 31.583 32.600 -1.076 0.000 1.356 206 M HN 0.596 nan 8.290 nan 0.000 0.406 207 Y N -0.934 119.154 120.300 -0.355 0.000 2.242 207 Y HA -0.077 4.462 4.550 -0.018 0.000 0.291 207 Y C 2.537 178.347 175.900 -0.149 0.000 1.137 207 Y CA 1.294 59.286 58.100 -0.180 0.000 1.181 207 Y CB -0.992 37.362 38.460 -0.177 0.000 0.989 207 Y HN 0.243 nan 8.280 nan 0.000 0.527 208 S N 0.034 115.706 115.700 -0.045 0.000 2.382 208 S HA -0.166 4.294 4.470 -0.018 0.000 0.228 208 S C 2.417 176.911 174.600 -0.178 0.000 1.027 208 S CA 1.164 59.312 58.200 -0.085 0.000 0.991 208 S CB -0.968 62.187 63.200 -0.074 0.000 0.823 208 S HN 0.672 nan 8.310 nan 0.000 0.469 209 G N 1.698 110.328 108.800 -0.284 0.000 2.421 209 G HA2 -0.155 3.794 3.960 -0.018 0.000 0.216 209 G HA3 -0.155 3.794 3.960 -0.018 0.000 0.216 209 G C 1.343 176.017 174.900 -0.377 0.000 1.171 209 G CA 0.732 45.482 45.100 -0.583 0.000 0.775 209 G HN 0.487 nan 8.290 nan 0.000 0.543 210 I N 0.856 121.371 120.570 -0.092 0.000 2.226 210 I HA -0.156 4.003 4.170 -0.018 0.000 0.245 210 I C 3.019 178.997 176.117 -0.231 0.000 1.100 210 I CA 1.481 62.751 61.300 -0.051 0.000 1.374 210 I CB -0.485 37.618 38.000 0.173 0.000 1.057 210 I HN 0.089 nan 8.210 nan 0.000 0.413 211 T N 0.822 115.300 114.554 -0.126 0.000 2.684 211 T HA -0.232 4.107 4.350 -0.018 0.000 0.267 211 T C 2.077 176.669 174.700 -0.180 0.000 1.036 211 T CA 1.608 63.638 62.100 -0.116 0.000 1.148 211 T CB -0.449 68.381 68.868 -0.063 0.000 0.863 211 T HN 0.489 nan 8.240 nan 0.000 0.436 212 A N 1.529 124.221 122.820 -0.212 0.000 1.883 212 A HA 0.109 4.418 4.320 -0.018 0.000 0.217 212 A C 2.684 180.100 177.584 -0.280 0.000 1.186 212 A CA 1.979 53.886 52.037 -0.217 0.000 0.624 212 A CB -1.212 17.654 19.000 -0.223 0.000 0.822 212 A HN 0.525 nan 8.150 nan 0.000 0.444 213 A N -0.383 122.165 122.820 -0.453 0.000 1.908 213 A HA -0.080 4.229 4.320 -0.018 0.000 0.218 213 A C 2.183 179.405 177.584 -0.603 0.000 1.181 213 A CA 1.581 53.188 52.037 -0.715 0.000 0.627 213 A CB -0.631 17.415 19.000 -1.590 0.000 0.818 213 A HN 0.479 nan 8.150 nan 0.000 0.445 214 L N -0.839 120.067 121.223 -0.529 0.000 2.083 214 L HA -0.194 4.135 4.340 -0.018 0.000 0.209 214 L C 3.059 179.863 176.870 -0.111 0.000 1.083 214 L CA 0.966 55.690 54.840 -0.193 0.000 0.752 214 L CB -0.446 41.566 42.059 -0.078 0.000 0.899 214 L HN 0.446 nan 8.230 nan 0.000 0.433 215 A N -0.244 122.501 122.820 -0.125 0.000 1.972 215 A HA -0.159 4.151 4.320 -0.018 0.000 0.219 215 A C 2.437 179.987 177.584 -0.056 0.000 1.169 215 A CA 1.794 53.784 52.037 -0.079 0.000 0.635 215 A CB -0.528 18.422 19.000 -0.082 0.000 0.810 215 A HN 0.427 nan 8.150 nan 0.000 0.446 216 A N -1.003 121.782 122.820 -0.058 0.000 1.935 216 A HA 0.200 4.509 4.320 -0.018 0.000 0.214 216 A C 2.001 179.638 177.584 0.089 0.000 1.178 216 A CA 1.174 53.222 52.037 0.018 0.000 0.640 216 A CB -0.463 18.552 19.000 0.025 0.000 0.825 216 A HN 0.552 nan 8.150 nan 0.000 0.447 217 L N 0.103 121.326 121.223 0.001 0.000 2.275 217 L HA -0.074 4.256 4.340 -0.018 0.000 0.215 217 L C 2.206 178.964 176.870 -0.186 0.000 1.119 217 L CA 2.053 56.759 54.840 -0.224 0.000 0.790 217 L CB -0.332 41.569 42.059 -0.264 0.000 0.919 217 L HN 0.442 nan 8.230 nan 0.000 0.443 218 K N -0.152 120.200 120.400 -0.081 0.000 2.103 218 K HA -0.063 4.246 4.320 -0.018 0.000 0.207 218 K C 1.002 177.589 176.600 -0.021 0.000 1.048 218 K CA 0.748 57.004 56.287 -0.053 0.000 0.930 218 K CB -0.503 31.978 32.500 -0.033 0.000 0.716 218 K HN 0.442 nan 8.250 nan 0.000 0.444 219 G N 1.299 110.105 108.800 0.010 0.000 2.484 219 G HA2 0.025 3.974 3.960 -0.018 0.000 0.235 219 G HA3 0.025 3.974 3.960 -0.018 0.000 0.235 219 G C -2.020 172.913 174.900 0.054 0.000 1.282 219 G CA -1.066 44.055 45.100 0.036 0.000 0.857 219 G HN 0.140 nan 8.290 nan 0.000 0.571 220 P HA -0.062 nan 4.420 nan 0.000 0.220 220 P C 1.796 179.146 177.300 0.085 0.000 1.148 220 P CA 0.707 63.842 63.100 0.058 0.000 0.803 220 P CB 0.169 31.894 31.700 0.042 0.000 0.782 221 L N -3.062 118.211 121.223 0.083 0.000 2.478 221 L HA -0.016 4.313 4.340 -0.018 0.000 0.223 221 L C 1.948 178.910 176.870 0.152 0.000 1.140 221 L CA 0.684 55.577 54.840 0.088 0.000 0.842 221 L CB -0.630 41.454 42.059 0.042 0.000 0.953 221 L HN 0.175 nan 8.230 nan 0.000 0.452 222 H N -0.431 118.662 119.070 0.038 0.000 4.150 222 H HA 0.295 4.840 4.556 -0.018 0.000 0.267 222 H C 1.555 176.925 175.328 0.070 0.000 1.481 222 H CA 0.333 56.408 56.048 0.046 0.000 1.230 222 H CB -0.230 29.531 29.762 -0.002 0.000 0.975 222 H HN -0.153 nan 8.280 nan 0.000 0.637 223 G N -0.601 108.039 108.800 -0.266 0.000 2.450 223 G HA2 -0.204 3.745 3.960 -0.018 0.000 0.220 223 G HA3 -0.204 3.745 3.960 -0.018 0.000 0.220 223 G C 1.595 176.485 174.900 -0.016 0.000 1.130 223 G CA 0.838 45.747 45.100 -0.319 0.000 0.760 223 G HN 0.638 nan 8.290 nan 0.000 0.557 224 G N 0.957 109.751 108.800 -0.011 0.000 2.499 224 G HA2 0.027 3.977 3.960 -0.018 0.000 0.221 224 G HA3 0.027 3.977 3.960 -0.018 0.000 0.221 224 G C 1.865 176.814 174.900 0.082 0.000 1.109 224 G CA 1.307 46.427 45.100 0.034 0.000 0.749 224 G HN 0.660 nan 8.290 nan 0.000 0.568 225 A N 0.793 123.684 122.820 0.119 0.000 2.121 225 A HA 0.366 4.675 4.320 -0.018 0.000 0.218 225 A C 2.675 180.346 177.584 0.145 0.000 1.154 225 A CA 1.735 53.852 52.037 0.134 0.000 0.679 225 A CB -0.413 18.691 19.000 0.173 0.000 0.795 225 A HN 0.702 nan 8.150 nan 0.000 0.458 226 A N -0.733 122.205 122.820 0.196 0.000 2.067 226 A HA -0.116 4.193 4.320 -0.018 0.000 0.219 226 A C 1.957 179.691 177.584 0.250 0.000 1.158 226 A CA 1.628 53.803 52.037 0.230 0.000 0.661 226 A CB -0.229 18.966 19.000 0.326 0.000 0.801 226 A HN 0.639 nan 8.150 nan 0.000 0.452 227 E N -1.047 119.275 120.200 0.203 0.000 2.244 227 E HA 0.186 4.525 4.350 -0.018 0.000 0.196 227 E C 2.101 178.737 176.600 0.059 0.000 0.939 227 E CA 0.539 57.053 56.400 0.191 0.000 0.884 227 E CB 0.035 29.788 29.700 0.089 0.000 0.850 227 E HN 0.483 nan 8.360 nan 0.000 0.481 228 A N 1.378 124.217 122.820 0.033 0.000 1.972 228 A HA -0.075 4.234 4.320 -0.018 0.000 0.219 228 A C 2.298 179.824 177.584 -0.097 0.000 1.169 228 A CA 1.629 53.661 52.037 -0.008 0.000 0.635 228 A CB -0.506 18.512 19.000 0.030 0.000 0.810 228 A HN 0.335 nan 8.150 nan 0.000 0.446 229 A N -0.210 122.534 122.820 -0.127 0.000 1.877 229 A HA -0.085 4.224 4.320 -0.018 0.000 0.216 229 A C 2.180 179.205 177.584 -0.932 0.000 1.186 229 A CA 1.536 53.370 52.037 -0.339 0.000 0.620 229 A CB -0.531 18.358 19.000 -0.186 0.000 0.822 229 A HN 0.624 nan 8.150 nan 0.000 0.443 230 I N -0.828 119.352 120.570 -0.650 0.000 2.617 230 I HA -0.082 4.078 4.170 -0.018 0.000 0.256 230 I C 2.535 178.377 176.117 -0.459 0.000 1.167 230 I CA 1.041 61.927 61.300 -0.690 0.000 1.469 230 I CB -0.098 37.876 38.000 -0.044 0.000 1.098 230 I HN 0.314 nan 8.210 nan 0.000 0.436 231 A N 0.328 122.990 122.820 -0.263 0.000 1.986 231 A HA -0.300 4.010 4.320 -0.018 0.000 0.220 231 A C 2.160 179.614 177.584 -0.216 0.000 1.171 231 A CA 1.949 53.897 52.037 -0.149 0.000 0.640 231 A CB -0.650 18.310 19.000 -0.067 0.000 0.811 231 A HN 0.624 nan 8.150 nan 0.000 0.451 232 Q N -1.065 118.502 119.800 -0.388 0.000 2.084 232 Q HA -0.164 4.166 4.340 -0.018 0.000 0.202 232 Q C 1.863 177.560 176.000 -0.504 0.000 0.978 232 Q CA 1.820 57.353 55.803 -0.450 0.000 0.844 232 Q CB -0.395 28.061 28.738 -0.471 0.000 0.898 232 Q HN 0.856 nan 8.270 nan 0.000 0.426 233 F N 0.573 120.341 119.950 -0.303 0.000 2.146 233 F HA -0.167 4.352 4.527 -0.013 0.000 0.298 233 F C 2.098 177.778 175.800 -0.200 0.000 1.096 233 F CA 0.598 58.433 58.000 -0.276 0.000 1.275 233 F CB -0.167 38.711 39.000 -0.203 0.000 1.008 233 F HN 0.134 nan 8.300 nan 0.000 0.480 234 D N 0.567 120.974 120.400 0.012 0.000 2.178 234 D HA -0.196 4.433 4.640 -0.018 0.000 0.202 234 D C 1.943 178.225 176.300 -0.030 0.000 0.974 234 D CA 1.207 55.214 54.000 0.011 0.000 0.841 234 D CB -0.149 40.666 40.800 0.026 0.000 0.953 234 D HN 0.339 nan 8.370 nan 0.000 0.478 235 E N -0.442 119.707 120.200 -0.085 0.000 2.077 235 E HA -0.130 4.209 4.350 -0.018 0.000 0.193 235 E C 2.201 178.733 176.600 -0.115 0.000 0.989 235 E CA 0.888 57.249 56.400 -0.064 0.000 0.800 235 E CB -0.078 29.605 29.700 -0.029 0.000 0.746 235 E HN 0.399 nan 8.360 nan 0.000 0.452 236 I N 0.140 120.536 120.570 -0.290 0.000 2.394 236 I HA -0.259 3.901 4.170 -0.018 0.000 0.251 236 I C 1.513 177.582 176.117 -0.079 0.000 1.136 236 I CA 1.211 62.355 61.300 -0.260 0.000 1.425 236 I CB -0.101 37.671 38.000 -0.379 0.000 1.079 236 I HN 0.137 nan 8.210 nan 0.000 0.425 237 K N -0.444 119.926 120.400 -0.050 0.000 6.796 237 K HA -0.270 4.039 4.320 -0.018 0.000 0.469 237 K C 0.368 176.966 176.600 -0.003 0.000 0.368 237 K CA 2.072 58.355 56.287 -0.008 0.000 1.945 237 K CB -1.159 31.347 32.500 0.010 0.000 0.693 237 K HN 0.614 nan 8.250 nan 0.000 0.773 238 D N -0.916 119.481 120.400 -0.005 0.000 2.732 238 D HA 0.242 4.871 4.640 -0.018 0.000 0.229 238 D C -2.526 173.771 176.300 -0.004 0.000 1.152 238 D CA -1.853 52.148 54.000 0.000 0.000 0.854 238 D CB 2.303 43.112 40.800 0.015 0.000 1.590 238 D HN -0.242 nan 8.370 nan 0.000 0.468 239 P HA -0.051 nan 4.420 nan 0.000 0.219 239 P C 1.166 178.486 177.300 0.034 0.000 1.146 239 P CA 1.594 64.693 63.100 -0.002 0.000 0.808 239 P CB 0.126 31.816 31.700 -0.015 0.000 0.779 240 A N -1.367 121.475 122.820 0.037 0.000 2.066 240 A HA -0.071 4.239 4.320 -0.018 0.000 0.218 240 A C 1.899 179.519 177.584 0.060 0.000 1.157 240 A CA 1.202 53.271 52.037 0.052 0.000 0.670 240 A CB -1.022 18.004 19.000 0.044 0.000 0.804 240 A HN 0.054 nan 8.150 nan 0.000 0.453 241 M N -0.399 119.233 119.600 0.053 0.000 2.561 241 M HA 0.081 4.550 4.480 -0.018 0.000 0.238 241 M C 1.700 178.056 176.300 0.093 0.000 1.131 241 M CA 0.347 55.690 55.300 0.071 0.000 1.046 241 M CB -0.423 32.218 32.600 0.070 0.000 1.532 241 M HN 0.230 nan 8.290 nan 0.000 0.497 242 V N 0.426 120.380 119.914 0.067 0.000 2.261 242 V HA -0.278 3.832 4.120 -0.018 0.000 0.246 242 V C 2.308 178.376 176.094 -0.045 0.000 1.047 242 V CA 2.119 64.454 62.300 0.059 0.000 1.015 242 V CB -0.617 31.258 31.823 0.086 0.000 0.642 242 V HN 0.486 nan 8.190 nan 0.000 0.446 243 E N 0.079 120.166 120.200 -0.189 0.000 2.058 243 E HA -0.309 4.030 4.350 -0.018 0.000 0.194 243 E C 2.342 178.861 176.600 -0.136 0.000 0.997 243 E CA 1.878 58.006 56.400 -0.452 0.000 0.801 243 E CB -0.128 29.491 29.700 -0.136 0.000 0.746 243 E HN 0.525 nan 8.360 nan 0.000 0.450 244 K N -0.397 120.004 120.400 0.001 0.000 2.025 244 K HA -0.192 4.117 4.320 -0.018 0.000 0.207 244 K C 1.947 178.588 176.600 0.069 0.000 1.049 244 K CA 1.507 57.814 56.287 0.034 0.000 0.933 244 K CB -0.369 32.165 32.500 0.056 0.000 0.714 244 K HN 0.268 nan 8.250 nan 0.000 0.438 245 W N 0.558 121.837 121.300 -0.035 0.000 2.358 245 W HA -0.234 4.417 4.660 -0.015 0.000 0.303 245 W C 1.781 178.297 176.519 -0.005 0.000 1.208 245 W CA 1.631 58.970 57.345 -0.010 0.000 1.274 245 W CB -0.391 29.083 29.460 0.023 0.000 1.138 245 W HN 0.118 nan 8.180 nan 0.000 0.515 246 F N 1.510 121.543 119.950 0.138 0.000 2.134 246 F HA -0.281 4.236 4.527 -0.015 0.000 0.299 246 F C 2.183 177.874 175.800 -0.182 0.000 1.097 246 F CA 2.216 60.204 58.000 -0.019 0.000 1.264 246 F CB -0.563 38.318 39.000 -0.198 0.000 1.001 246 F HN -0.178 nan 8.300 nan 0.000 0.479 247 N N 0.540 119.113 118.700 -0.211 0.000 2.135 247 N HA -0.160 4.569 4.740 -0.018 0.000 0.186 247 N C 1.397 176.731 175.510 -0.295 0.000 1.027 247 N CA 1.551 54.440 53.050 -0.268 0.000 0.849 247 N CB -0.614 37.800 38.487 -0.121 0.000 1.002 247 N HN 0.312 nan 8.380 nan 0.000 0.425 248 D N 0.898 121.138 120.400 -0.267 0.000 2.123 248 D HA -0.078 4.551 4.640 -0.018 0.000 0.196 248 D C 1.305 177.380 176.300 -0.376 0.000 0.992 248 D CA 1.013 54.847 54.000 -0.277 0.000 0.833 248 D CB -0.173 40.482 40.800 -0.243 0.000 0.954 248 D HN 0.305 nan 8.370 nan 0.000 0.455 249 N N -0.523 117.830 118.700 -0.579 0.000 2.414 249 N HA 0.048 4.777 4.740 -0.018 0.000 0.177 249 N C 1.392 176.601 175.510 -0.501 0.000 1.062 249 N CA 0.195 52.859 53.050 -0.643 0.000 0.890 249 N CB 1.224 39.014 38.487 -1.162 0.000 1.070 249 N HN 0.166 nan 8.380 nan 0.000 0.454 250 I N 0.174 120.419 120.570 -0.541 0.000 3.971 250 I HA 0.167 4.326 4.170 -0.018 0.000 0.303 250 I C 1.959 177.853 176.117 -0.371 0.000 1.233 250 I CA 0.308 61.349 61.300 -0.432 0.000 1.346 250 I CB -0.333 37.364 38.000 -0.506 0.000 1.273 250 I HN -0.087 nan 8.210 nan 0.000 0.448 251 I N 1.288 121.555 120.570 -0.505 0.000 2.494 251 I HA -0.050 4.109 4.170 -0.018 0.000 0.250 251 I C 0.938 176.930 176.117 -0.210 0.000 1.112 251 I CA 0.805 61.906 61.300 -0.331 0.000 1.438 251 I CB 0.014 37.806 38.000 -0.347 0.000 1.111 251 I HN 0.187 nan 8.210 nan 0.000 0.431 252 N N 1.096 119.661 118.700 -0.226 0.000 2.321 252 N HA 0.161 4.890 4.740 -0.018 0.000 0.242 252 N C 0.815 176.222 175.510 -0.172 0.000 1.141 252 N CA 0.143 53.094 53.050 -0.165 0.000 0.864 252 N CB 1.003 39.405 38.487 -0.143 0.000 1.100 252 N HN 0.245 nan 8.380 nan 0.000 0.510 253 G N 1.316 109.998 108.800 -0.196 0.000 2.948 253 G HA2 0.136 4.086 3.960 -0.018 0.000 0.174 253 G HA3 0.136 4.086 3.960 -0.018 0.000 0.174 253 G C -0.223 174.603 174.900 -0.123 0.000 1.839 253 G CA 0.434 45.423 45.100 -0.185 0.000 0.908 253 G HN 0.106 nan 8.290 nan 0.000 0.419 254 K N -0.769 119.571 120.400 -0.100 0.000 2.501 254 K HA 0.550 4.859 4.320 -0.018 0.000 0.252 254 K C -0.952 175.603 176.600 -0.075 0.000 0.934 254 K CA -0.722 55.503 56.287 -0.103 0.000 0.797 254 K CB 2.024 34.479 32.500 -0.076 0.000 1.270 254 K HN 0.431 nan 8.250 nan 0.000 0.431 255 K N 2.188 122.545 120.400 -0.071 0.000 5.946 255 K HA -0.197 4.113 4.320 -0.018 0.000 0.541 255 K C -0.965 175.587 176.600 -0.079 0.000 1.298 255 K CA 0.314 56.551 56.287 -0.083 0.000 1.487 255 K CB -0.509 31.911 32.500 -0.134 0.000 1.783 255 K HN 0.587 nan 8.250 nan 0.000 0.380 256 R N 1.298 121.767 120.500 -0.051 0.000 2.539 256 R HA 0.205 4.534 4.340 -0.018 0.000 0.275 256 R C 0.283 176.576 176.300 -0.012 0.000 1.077 256 R CA -0.928 55.133 56.100 -0.065 0.000 1.097 256 R CB 0.385 30.653 30.300 -0.054 0.000 1.018 256 R HN 0.259 nan 8.270 nan 0.000 0.483 257 L N 3.662 124.861 121.223 -0.041 0.000 2.369 257 L HA 0.136 4.465 4.340 -0.018 0.000 0.279 257 L C -0.470 176.498 176.870 0.163 0.000 1.108 257 L CA 0.448 55.342 54.840 0.090 0.000 0.852 257 L CB 0.558 42.628 42.059 0.018 0.000 1.169 257 L HN 0.455 nan 8.230 nan 0.000 0.452 258 M N 5.028 124.756 119.600 0.214 0.000 2.217 258 M HA 0.318 4.787 4.480 -0.018 0.000 0.354 258 M C 1.317 177.824 176.300 0.344 0.000 1.225 258 M CA 0.410 55.834 55.300 0.206 0.000 1.137 258 M CB 0.112 32.781 32.600 0.115 0.000 1.576 258 M HN 0.842 nan 8.290 nan 0.000 0.461 259 G N 2.393 111.397 108.800 0.340 0.000 2.157 259 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.239 259 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.239 259 G C -0.401 174.748 174.900 0.413 0.000 0.982 259 G CA -0.453 44.911 45.100 0.441 0.000 0.650 259 G HN 0.525 nan 8.290 nan 0.000 0.527 260 F N 0.674 120.697 119.950 0.121 0.000 2.532 260 F HA 0.666 5.182 4.527 -0.020 0.000 0.321 260 F C 0.821 176.640 175.800 0.031 0.000 1.089 260 F CA 0.276 58.287 58.000 0.018 0.000 0.926 260 F CB 2.171 41.149 39.000 -0.037 0.000 1.168 260 F HN 1.089 nan 8.300 nan 0.000 0.459 261 G N 2.335 111.219 108.800 0.140 0.000 2.712 261 G HA2 0.115 4.064 3.960 -0.018 0.000 0.686 261 G HA3 0.115 4.064 3.960 -0.018 0.000 0.686 261 G C -1.705 173.346 174.900 0.252 0.000 1.321 261 G CA -0.774 44.425 45.100 0.164 0.000 0.813 261 G HN 1.063 nan 8.290 nan 0.000 0.599 262 H N 0.337 119.487 119.070 0.132 0.000 3.094 262 H HA 0.384 4.930 4.556 -0.018 0.000 0.335 262 H C 1.170 176.567 175.328 0.115 0.000 1.254 262 H CA -0.228 55.914 56.048 0.156 0.000 1.240 262 H CB 1.700 31.618 29.762 0.260 0.000 1.936 262 H HN 0.632 nan 8.280 nan 0.000 0.536 263 R N 2.223 122.628 120.500 -0.159 0.000 2.115 263 R HA -0.024 4.305 4.340 -0.018 0.000 0.230 263 R C 0.777 177.133 176.300 0.093 0.000 1.111 263 R CA 2.222 58.297 56.100 -0.042 0.000 0.976 263 R CB -0.374 29.852 30.300 -0.123 0.000 0.870 263 R HN 0.347 nan 8.270 nan 0.000 0.445 264 V N -1.098 118.980 119.914 0.273 0.000 2.599 264 V HA 0.103 4.212 4.120 -0.018 0.000 0.237 264 V C 0.197 176.390 176.094 0.164 0.000 1.081 264 V CA 0.209 62.610 62.300 0.170 0.000 1.107 264 V CB -0.479 31.351 31.823 0.013 0.000 0.808 264 V HN 0.037 nan 8.190 nan 0.000 0.486 265 Y N 2.300 122.794 120.300 0.323 0.000 2.569 265 Y HA 0.161 4.702 4.550 -0.016 0.000 0.332 265 Y C 1.312 177.312 175.900 0.167 0.000 1.120 265 Y CA -0.221 57.944 58.100 0.107 0.000 1.416 265 Y CB 0.239 38.637 38.460 -0.103 0.000 1.210 265 Y HN 0.053 nan 8.280 nan 0.000 0.528 266 K N 1.124 121.707 120.400 0.306 0.000 2.358 266 K HA 0.121 4.430 4.320 -0.018 0.000 0.197 266 K C 0.801 177.582 176.600 0.303 0.000 1.025 266 K CA 0.149 56.605 56.287 0.282 0.000 1.104 266 K CB 0.695 33.321 32.500 0.211 0.000 0.855 266 K HN 0.646 nan 8.250 nan 0.000 0.531 267 T N -1.500 113.150 114.554 0.160 0.000 2.718 267 T HA 0.323 4.662 4.350 -0.018 0.000 0.267 267 T C -1.012 173.535 174.700 -0.254 0.000 0.957 267 T CA -0.644 61.343 62.100 -0.188 0.000 1.025 267 T CB 0.452 69.230 68.868 -0.150 0.000 1.355 267 T HN 0.010 nan 8.240 nan 0.000 0.572 268 Y N 1.992 121.965 120.300 -0.545 0.000 2.511 268 Y HA 0.208 4.748 4.550 -0.017 0.000 0.332 268 Y C 0.749 176.398 175.900 -0.417 0.000 1.177 268 Y CA 0.074 57.952 58.100 -0.371 0.000 1.422 268 Y CB 0.499 38.762 38.460 -0.328 0.000 1.271 268 Y HN 0.498 nan 8.280 nan 0.000 0.550 269 D N 8.175 128.326 120.400 -0.415 0.000 2.358 269 D HA 0.043 4.672 4.640 -0.018 0.000 0.258 269 D C -1.608 174.514 176.300 -0.297 0.000 1.223 269 D CA -1.938 51.664 54.000 -0.663 0.000 0.886 269 D CB 1.436 41.946 40.800 -0.483 0.000 1.120 269 D HN 0.350 nan 8.370 nan 0.000 0.482 270 P HA -0.182 nan 4.420 nan 0.000 0.216 270 P C 1.046 178.271 177.300 -0.125 0.000 1.150 270 P CA 1.164 64.157 63.100 -0.178 0.000 0.843 270 P CB 0.339 31.944 31.700 -0.159 0.000 0.787 271 R N -0.205 120.215 120.500 -0.134 0.000 2.115 271 R HA 0.049 4.378 4.340 -0.018 0.000 0.226 271 R C 2.532 178.842 176.300 0.017 0.000 1.100 271 R CA 1.234 57.260 56.100 -0.122 0.000 0.980 271 R CB -0.902 29.335 30.300 -0.104 0.000 0.875 271 R HN 0.147 nan 8.270 nan 0.000 0.445 272 A N 1.621 124.505 122.820 0.106 0.000 1.930 272 A HA -0.154 4.155 4.320 -0.018 0.000 0.217 272 A C 1.844 179.617 177.584 0.315 0.000 1.175 272 A CA 1.157 53.371 52.037 0.295 0.000 0.627 272 A CB -0.210 18.895 19.000 0.176 0.000 0.815 272 A HN 0.163 nan 8.150 nan 0.000 0.443 273 K N -0.393 120.135 120.400 0.213 0.000 2.001 273 K HA -0.171 4.139 4.320 -0.018 0.000 0.214 273 K C 1.832 178.394 176.600 -0.064 0.000 1.050 273 K CA 1.943 58.239 56.287 0.015 0.000 0.934 273 K CB -0.480 31.961 32.500 -0.098 0.000 0.718 273 K HN 0.547 nan 8.250 nan 0.000 0.443 274 I N 0.074 120.580 120.570 -0.106 0.000 2.179 274 I HA -0.268 3.891 4.170 -0.018 0.000 0.242 274 I C 2.171 178.186 176.117 -0.170 0.000 1.088 274 I CA 1.185 62.374 61.300 -0.185 0.000 1.357 274 I CB -0.315 37.516 38.000 -0.281 0.000 1.051 274 I HN 0.024 nan 8.210 nan 0.000 0.409 275 F N 1.307 121.195 119.950 -0.104 0.000 2.161 275 F HA -0.226 4.289 4.527 -0.021 0.000 0.300 275 F C 2.547 178.271 175.800 -0.125 0.000 1.089 275 F CA 1.543 59.489 58.000 -0.091 0.000 1.282 275 F CB -0.602 38.381 39.000 -0.028 0.000 1.010 275 F HN -0.024 nan 8.300 nan 0.000 0.485 276 K N 0.043 120.398 120.400 -0.075 0.000 2.026 276 K HA -0.109 4.200 4.320 -0.018 0.000 0.208 276 K C 2.446 178.874 176.600 -0.287 0.000 1.048 276 K CA 1.360 57.317 56.287 -0.550 0.000 0.929 276 K CB -0.756 31.252 32.500 -0.820 0.000 0.713 276 K HN 0.300 nan 8.250 nan 0.000 0.439 277 G N 1.451 110.138 108.800 -0.188 0.000 2.469 277 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.219 277 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.219 277 G C 1.486 176.296 174.900 -0.150 0.000 1.150 277 G CA 1.188 46.195 45.100 -0.155 0.000 0.763 277 G HN 0.297 nan 8.290 nan 0.000 0.561 278 I N 1.185 121.686 120.570 -0.116 0.000 2.286 278 I HA -0.050 4.109 4.170 -0.018 0.000 0.245 278 I C 3.289 179.340 176.117 -0.112 0.000 1.104 278 I CA 0.764 62.011 61.300 -0.087 0.000 1.397 278 I CB -0.287 37.691 38.000 -0.037 0.000 1.072 278 I HN 0.224 nan 8.210 nan 0.000 0.417 279 A N 0.559 123.314 122.820 -0.108 0.000 1.892 279 A HA -0.300 4.010 4.320 -0.018 0.000 0.218 279 A C 2.347 179.634 177.584 -0.496 0.000 1.188 279 A CA 2.143 54.081 52.037 -0.165 0.000 0.631 279 A CB -0.745 18.271 19.000 0.027 0.000 0.822 279 A HN 0.498 nan 8.150 nan 0.000 0.447 280 E N -0.262 119.525 120.200 -0.689 0.000 2.085 280 E HA -0.237 4.102 4.350 -0.018 0.000 0.194 280 E C 2.029 178.396 176.600 -0.389 0.000 0.994 280 E CA 1.610 57.511 56.400 -0.832 0.000 0.801 280 E CB -0.100 29.339 29.700 -0.435 0.000 0.743 280 E HN 0.656 nan 8.360 nan 0.000 0.453 281 K N -0.018 120.237 120.400 -0.241 0.000 2.062 281 K HA -0.030 4.279 4.320 -0.018 0.000 0.205 281 K C 2.272 178.803 176.600 -0.115 0.000 1.051 281 K CA 0.851 57.052 56.287 -0.144 0.000 0.941 281 K CB 0.011 32.447 32.500 -0.106 0.000 0.719 281 K HN 0.181 nan 8.250 nan 0.000 0.440 282 L N 0.932 122.090 121.223 -0.108 0.000 2.240 282 L HA -0.102 4.227 4.340 -0.018 0.000 0.211 282 L C 2.461 179.301 176.870 -0.051 0.000 1.106 282 L CA 1.032 55.835 54.840 -0.062 0.000 0.793 282 L CB -0.444 41.596 42.059 -0.032 0.000 0.927 282 L HN 0.251 nan 8.230 nan 0.000 0.446 283 S N -1.617 114.036 115.700 -0.079 0.000 2.436 283 S HA -0.090 4.369 4.470 -0.018 0.000 0.228 283 S C 2.081 176.691 174.600 0.017 0.000 1.014 283 S CA 0.789 58.983 58.200 -0.011 0.000 0.950 283 S CB -0.095 63.099 63.200 -0.010 0.000 0.784 283 S HN 0.250 nan 8.310 nan 0.000 0.504 284 S N 2.576 118.247 115.700 -0.049 0.000 2.380 284 S HA -0.145 4.314 4.470 -0.018 0.000 0.229 284 S C 1.463 175.995 174.600 -0.113 0.000 1.050 284 S CA 1.973 60.114 58.200 -0.098 0.000 1.100 284 S CB -0.397 62.743 63.200 -0.100 0.000 0.984 284 S HN 0.551 nan 8.310 nan 0.000 0.434 285 K N 1.116 121.474 120.400 -0.069 0.000 2.504 285 K HA 0.208 4.517 4.320 -0.018 0.000 0.199 285 K C -0.343 176.239 176.600 -0.029 0.000 1.028 285 K CA 0.339 56.593 56.287 -0.056 0.000 1.164 285 K CB 0.262 32.734 32.500 -0.047 0.000 0.877 285 K HN 0.197 nan 8.250 nan 0.000 0.508 286 K N 0.597 120.994 120.400 -0.005 0.000 2.621 286 K HA 0.156 4.465 4.320 -0.018 0.000 0.233 286 K C -2.204 174.440 176.600 0.073 0.000 0.972 286 K CA -1.708 54.596 56.287 0.028 0.000 0.988 286 K CB 1.786 34.307 32.500 0.037 0.000 1.187 286 K HN -0.174 nan 8.250 nan 0.000 0.471 287 P HA -0.230 nan 4.420 nan 0.000 0.217 287 P C 0.481 177.856 177.300 0.125 0.000 1.148 287 P CA 1.404 64.563 63.100 0.098 0.000 0.828 287 P CB 0.456 32.190 31.700 0.057 0.000 0.783 288 E N -0.197 120.060 120.200 0.094 0.000 2.072 288 E HA -0.054 4.285 4.350 -0.018 0.000 0.190 288 E C 2.222 178.886 176.600 0.106 0.000 0.982 288 E CA 0.864 57.318 56.400 0.090 0.000 0.803 288 E CB -1.122 28.623 29.700 0.075 0.000 0.755 288 E HN 0.193 nan 8.360 nan 0.000 0.453 289 V N 1.562 121.548 119.914 0.119 0.000 2.488 289 V HA -0.168 3.941 4.120 -0.018 0.000 0.246 289 V C 2.501 178.691 176.094 0.160 0.000 1.046 289 V CA 1.393 63.770 62.300 0.130 0.000 1.053 289 V CB -0.765 31.125 31.823 0.112 0.000 0.679 289 V HN 0.373 nan 8.190 nan 0.000 0.458 290 H N 1.024 120.142 119.070 0.080 0.000 2.421 290 H HA -0.177 4.372 4.556 -0.012 0.000 0.298 290 H C 2.362 177.763 175.328 0.122 0.000 1.087 290 H CA 1.912 58.026 56.048 0.109 0.000 1.330 290 H CB 0.234 30.037 29.762 0.068 0.000 1.388 290 H HN 0.386 nan 8.280 nan 0.000 0.526 291 K N 0.253 120.666 120.400 0.022 0.000 2.057 291 K HA -0.090 4.219 4.320 -0.018 0.000 0.207 291 K C 2.224 178.789 176.600 -0.060 0.000 1.049 291 K CA 1.325 57.588 56.287 -0.040 0.000 0.931 291 K CB 0.157 32.678 32.500 0.035 0.000 0.714 291 K HN 0.105 nan 8.250 nan 0.000 0.440 292 V N 0.390 120.308 119.914 0.007 0.000 2.358 292 V HA -0.235 3.875 4.120 -0.018 0.000 0.246 292 V C 2.030 178.054 176.094 -0.118 0.000 1.047 292 V CA 1.667 63.968 62.300 0.002 0.000 1.035 292 V CB -0.621 31.270 31.823 0.112 0.000 0.658 292 V HN 0.356 nan 8.190 nan 0.000 0.452 293 Y N 1.208 121.416 120.300 -0.155 0.000 2.224 293 Y HA -0.199 4.337 4.550 -0.022 0.000 0.289 293 Y C 2.528 178.313 175.900 -0.193 0.000 1.146 293 Y CA 1.900 59.912 58.100 -0.147 0.000 1.182 293 Y CB -0.135 38.300 38.460 -0.041 0.000 0.983 293 Y HN 0.337 nan 8.280 nan 0.000 0.524 294 E N -0.098 119.916 120.200 -0.309 0.000 2.110 294 E HA -0.195 4.144 4.350 -0.018 0.000 0.193 294 E C 2.191 178.624 176.600 -0.278 0.000 0.988 294 E CA 1.538 57.739 56.400 -0.331 0.000 0.804 294 E CB -0.208 29.309 29.700 -0.304 0.000 0.745 294 E HN 0.549 nan 8.360 nan 0.000 0.458 295 I N 0.962 121.372 120.570 -0.266 0.000 2.252 295 I HA -0.236 3.923 4.170 -0.018 0.000 0.245 295 I C 2.568 178.470 176.117 -0.358 0.000 1.102 295 I CA 0.848 62.010 61.300 -0.230 0.000 1.385 295 I CB -0.280 37.620 38.000 -0.167 0.000 1.064 295 I HN 0.048 nan 8.210 nan 0.000 0.414 296 A N 0.953 123.332 122.820 -0.735 0.000 1.883 296 A HA -0.269 4.041 4.320 -0.018 0.000 0.217 296 A C 2.452 179.881 177.584 -0.259 0.000 1.186 296 A CA 2.776 54.181 52.037 -1.052 0.000 0.624 296 A CB -1.322 16.801 19.000 -1.461 0.000 0.822 296 A HN 0.532 nan 8.150 nan 0.000 0.444 297 T N -2.422 111.974 114.554 -0.264 0.000 2.904 297 T HA -0.053 4.286 4.350 -0.018 0.000 0.267 297 T C 1.850 176.534 174.700 -0.027 0.000 1.059 297 T CA 1.482 63.536 62.100 -0.077 0.000 1.137 297 T CB -0.172 68.540 68.868 -0.260 0.000 0.879 297 T HN 0.490 nan 8.240 nan 0.000 0.467 298 K N 0.360 120.722 120.400 -0.063 0.000 2.057 298 K HA 0.030 4.339 4.320 -0.018 0.000 0.207 298 K C 2.175 178.853 176.600 0.131 0.000 1.049 298 K CA 1.058 57.353 56.287 0.013 0.000 0.931 298 K CB -0.352 32.170 32.500 0.035 0.000 0.714 298 K HN 0.262 nan 8.250 nan 0.000 0.440 299 L N 1.736 123.042 121.223 0.139 0.000 2.141 299 L HA -0.097 4.232 4.340 -0.018 0.000 0.209 299 L C 2.067 179.019 176.870 0.138 0.000 1.094 299 L CA 1.715 56.670 54.840 0.191 0.000 0.763 299 L CB -0.437 41.763 42.059 0.236 0.000 0.908 299 L HN 0.270 nan 8.230 nan 0.000 0.437 300 E N -0.730 119.586 120.200 0.193 0.000 2.110 300 E HA -0.300 4.039 4.350 -0.018 0.000 0.193 300 E C 1.715 178.406 176.600 0.150 0.000 0.988 300 E CA 1.503 58.027 56.400 0.208 0.000 0.804 300 E CB -0.046 29.809 29.700 0.259 0.000 0.745 300 E HN 0.648 nan 8.360 nan 0.000 0.458 301 D N -0.664 119.751 120.400 0.026 0.000 2.097 301 D HA -0.160 4.469 4.640 -0.018 0.000 0.197 301 D C 1.688 177.848 176.300 -0.233 0.000 0.984 301 D CA 1.098 55.035 54.000 -0.105 0.000 0.826 301 D CB -0.247 40.421 40.800 -0.220 0.000 0.973 301 D HN 0.161 nan 8.370 nan 0.000 0.460 302 F N 0.650 120.417 119.950 -0.305 0.000 2.134 302 F HA 0.054 4.571 4.527 -0.018 0.000 0.299 302 F C 2.612 178.042 175.800 -0.618 0.000 1.097 302 F CA 1.437 59.063 58.000 -0.623 0.000 1.264 302 F CB -0.903 37.351 39.000 -1.242 0.000 1.001 302 F HN 0.075 nan 8.300 nan 0.000 0.479 303 G N 0.203 108.812 108.800 -0.319 0.000 2.446 303 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.217 303 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.217 303 G C 1.777 176.765 174.900 0.146 0.000 1.168 303 G CA 1.152 46.131 45.100 -0.203 0.000 0.771 303 G HN 0.360 nan 8.290 nan 0.000 0.551 304 I N 0.365 121.068 120.570 0.222 0.000 2.252 304 I HA -0.121 4.038 4.170 -0.018 0.000 0.245 304 I C 2.697 178.851 176.117 0.061 0.000 1.102 304 I CA 0.957 62.378 61.300 0.201 0.000 1.385 304 I CB -0.042 38.114 38.000 0.261 0.000 1.064 304 I HN 0.021 nan 8.210 nan 0.000 0.414 305 K N 0.915 121.316 120.400 0.001 0.000 2.097 305 K HA -0.078 4.231 4.320 -0.018 0.000 0.205 305 K C 2.178 178.744 176.600 -0.056 0.000 1.050 305 K CA 1.581 57.851 56.287 -0.028 0.000 0.938 305 K CB -0.413 32.048 32.500 -0.064 0.000 0.718 305 K HN 0.322 nan 8.250 nan 0.000 0.442 306 A N 0.170 122.919 122.820 -0.119 0.000 1.898 306 A HA -0.015 4.294 4.320 -0.018 0.000 0.214 306 A C 1.483 178.779 177.584 -0.480 0.000 1.183 306 A CA 1.054 52.875 52.037 -0.359 0.000 0.622 306 A CB -0.222 18.463 19.000 -0.525 0.000 0.824 306 A HN 0.215 nan 8.150 nan 0.000 0.444 307 F N -1.035 118.945 119.950 0.050 0.000 2.728 307 F HA 0.273 4.788 4.527 -0.019 0.000 0.314 307 F C 2.254 177.978 175.800 -0.127 0.000 1.094 307 F CA -0.292 57.710 58.000 0.004 0.000 1.217 307 F CB -0.478 38.557 39.000 0.059 0.000 1.056 307 F HN 0.212 nan 8.300 nan 0.000 0.577 308 G N 0.591 109.341 108.800 -0.085 0.000 2.476 308 G HA2 -0.310 3.639 3.960 -0.018 0.000 0.218 308 G HA3 -0.310 3.639 3.960 -0.018 0.000 0.218 308 G C 1.805 176.668 174.900 -0.062 0.000 1.164 308 G CA 1.494 46.375 45.100 -0.366 0.000 0.768 308 G HN 0.416 nan 8.290 nan 0.000 0.560 309 S N 0.002 115.731 115.700 0.048 0.000 2.453 309 S HA 0.087 4.546 4.470 -0.018 0.000 0.231 309 S C 1.940 176.607 174.600 0.111 0.000 1.005 309 S CA 0.924 59.183 58.200 0.098 0.000 0.949 309 S CB -0.009 63.237 63.200 0.076 0.000 0.774 309 S HN 0.201 nan 8.310 nan 0.000 0.510 310 K N 0.981 121.449 120.400 0.113 0.000 2.525 310 K HA 0.134 4.444 4.320 -0.018 0.000 0.192 310 K C 1.303 177.987 176.600 0.139 0.000 1.029 310 K CA 0.638 57.003 56.287 0.131 0.000 1.029 310 K CB -0.298 32.304 32.500 0.171 0.000 0.814 310 K HN 0.646 nan 8.250 nan 0.000 0.503 311 G N 1.559 110.453 108.800 0.157 0.000 2.141 311 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.231 311 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.231 311 G C 0.069 175.115 174.900 0.244 0.000 0.984 311 G CA -0.182 45.065 45.100 0.245 0.000 0.660 311 G HN 0.255 nan 8.290 nan 0.000 0.525 312 I N 0.931 121.546 120.570 0.074 0.000 2.328 312 I HA 0.595 4.755 4.170 -0.018 0.000 0.287 312 I C 0.066 176.124 176.117 -0.098 0.000 1.012 312 I CA -0.952 60.398 61.300 0.082 0.000 1.195 312 I CB 0.628 38.686 38.000 0.096 0.000 1.350 312 I HN 0.090 nan 8.210 nan 0.000 0.464 313 Y N 6.039 126.327 120.300 -0.020 0.000 2.662 313 Y HA 0.493 5.032 4.550 -0.019 0.000 0.335 313 Y C -2.342 172.931 175.900 -1.045 0.000 1.066 313 Y CA -2.768 55.095 58.100 -0.395 0.000 1.116 313 Y CB 1.100 39.391 38.460 -0.281 0.000 1.308 313 Y HN 0.344 nan 8.280 nan 0.000 0.502 314 P HA 0.000 nan 4.420 nan 0.000 0.263 314 P C -1.161 175.742 177.300 -0.663 0.000 1.195 314 P CA 0.192 62.484 63.100 -1.346 0.000 0.762 314 P CB 0.181 31.175 31.700 -1.176 0.000 0.799 315 N N 0.559 119.087 118.700 -0.287 0.000 2.538 315 N HA 0.181 4.910 4.740 -0.018 0.000 0.292 315 N C 1.037 176.577 175.510 0.050 0.000 1.262 315 N CA -0.576 52.447 53.050 -0.045 0.000 0.976 315 N CB -0.633 37.964 38.487 0.183 0.000 1.161 315 N HN 0.151 nan 8.380 nan 0.000 0.598 316 T N -1.802 112.815 114.554 0.105 0.000 3.025 316 T HA -0.077 4.262 4.350 -0.018 0.000 0.270 316 T C 0.147 174.908 174.700 0.102 0.000 1.126 316 T CA 1.165 63.341 62.100 0.126 0.000 1.105 316 T CB -0.662 68.248 68.868 0.071 0.000 0.884 316 T HN 0.429 nan 8.240 nan 0.000 0.522 317 D N -0.778 119.728 120.400 0.177 0.000 2.349 317 D HA 0.094 4.723 4.640 -0.018 0.000 0.215 317 D C 1.137 177.496 176.300 0.099 0.000 1.016 317 D CA 0.184 54.282 54.000 0.164 0.000 0.870 317 D CB -0.142 40.805 40.800 0.245 0.000 0.917 317 D HN 0.525 nan 8.370 nan 0.000 0.524 318 Y N -0.561 119.730 120.300 -0.016 0.000 2.263 318 Y HA -0.123 4.415 4.550 -0.021 0.000 0.292 318 Y C 1.326 177.096 175.900 -0.216 0.000 1.130 318 Y CA 1.516 59.553 58.100 -0.105 0.000 1.179 318 Y CB 0.060 38.389 38.460 -0.217 0.000 0.998 318 Y HN -0.130 nan 8.280 nan 0.000 0.532 319 F N -1.747 118.272 119.950 0.115 0.000 2.724 319 F HA 0.048 4.567 4.527 -0.013 0.000 0.306 319 F C 2.433 178.068 175.800 -0.275 0.000 1.100 319 F CA 0.387 58.404 58.000 0.029 0.000 1.255 319 F CB -0.167 38.948 39.000 0.191 0.000 1.072 319 F HN -0.009 nan 8.300 nan 0.000 0.589 320 S N 0.186 115.580 115.700 -0.509 0.000 2.368 320 S HA -0.138 4.321 4.470 -0.018 0.000 0.225 320 S C 2.388 176.569 174.600 -0.698 0.000 1.030 320 S CA 1.408 58.934 58.200 -1.124 0.000 0.999 320 S CB -1.279 61.168 63.200 -1.255 0.000 0.844 320 S HN 0.346 nan 8.310 nan 0.000 0.459 321 G N 2.151 110.721 108.800 -0.384 0.000 2.476 321 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.218 321 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.218 321 G C 1.434 176.075 174.900 -0.431 0.000 1.164 321 G CA 1.158 45.952 45.100 -0.509 0.000 0.768 321 G HN 0.597 nan 8.290 nan 0.000 0.560 322 I N 0.325 120.822 120.570 -0.122 0.000 2.226 322 I HA -0.173 3.986 4.170 -0.018 0.000 0.245 322 I C 2.778 178.880 176.117 -0.025 0.000 1.100 322 I CA 0.507 61.820 61.300 0.021 0.000 1.374 322 I CB -0.343 37.764 38.000 0.178 0.000 1.057 322 I HN 0.044 nan 8.210 nan 0.000 0.413 323 V N 0.246 120.090 119.914 -0.115 0.000 2.261 323 V HA -0.321 3.788 4.120 -0.018 0.000 0.246 323 V C 2.232 178.315 176.094 -0.019 0.000 1.047 323 V CA 2.043 64.288 62.300 -0.091 0.000 1.015 323 V CB -0.893 30.862 31.823 -0.113 0.000 0.642 323 V HN 0.353 nan 8.190 nan 0.000 0.446 324 Y N -0.945 119.325 120.300 -0.050 0.000 2.224 324 Y HA -0.295 4.245 4.550 -0.016 0.000 0.289 324 Y C 2.600 178.642 175.900 0.236 0.000 1.146 324 Y CA 1.717 59.862 58.100 0.075 0.000 1.182 324 Y CB -0.221 38.147 38.460 -0.154 0.000 0.983 324 Y HN 0.196 nan 8.280 nan 0.000 0.524 325 M N -0.585 119.133 119.600 0.198 0.000 2.132 325 M HA -0.221 4.248 4.480 -0.018 0.000 0.263 325 M C 2.138 178.572 176.300 0.224 0.000 1.065 325 M CA 1.661 57.143 55.300 0.302 0.000 1.122 325 M CB -0.076 32.667 32.600 0.240 0.000 1.365 325 M HN 0.080 nan 8.290 nan 0.000 0.411 326 S N 0.957 116.748 115.700 0.151 0.000 2.382 326 S HA -0.089 4.370 4.470 -0.018 0.000 0.228 326 S C 1.661 176.316 174.600 0.092 0.000 1.027 326 S CA 1.370 59.629 58.200 0.098 0.000 0.991 326 S CB -0.488 62.747 63.200 0.058 0.000 0.823 326 S HN 0.527 nan 8.310 nan 0.000 0.469 327 I N 0.448 121.121 120.570 0.173 0.000 2.493 327 I HA -0.058 4.102 4.170 -0.018 0.000 0.254 327 I C 1.926 178.028 176.117 -0.025 0.000 1.160 327 I CA 1.054 62.447 61.300 0.154 0.000 1.445 327 I CB -0.194 38.039 38.000 0.390 0.000 1.086 327 I HN 0.524 nan 8.210 nan 0.000 0.433 328 G N -0.349 108.500 108.800 0.080 0.000 2.425 328 G HA2 -0.158 3.791 3.960 -0.018 0.000 0.177 328 G HA3 -0.158 3.791 3.960 -0.018 0.000 0.177 328 G C 0.078 175.092 174.900 0.190 0.000 0.999 328 G CA -0.749 44.319 45.100 -0.054 0.000 0.723 328 G HN 0.103 nan 8.290 nan 0.000 0.491 329 F N 3.673 123.896 119.950 0.456 0.000 2.467 329 F HA 0.451 4.967 4.527 -0.019 0.000 0.362 329 F C -1.109 174.958 175.800 0.444 0.000 1.090 329 F CA -1.928 56.323 58.000 0.419 0.000 1.202 329 F CB 0.950 40.170 39.000 0.367 0.000 1.113 329 F HN -0.103 nan 8.300 nan 0.000 0.541 330 P HA 0.036 nan 4.420 nan 0.000 0.274 330 P C -0.620 176.713 177.300 0.055 0.000 1.231 330 P CA -0.460 62.805 63.100 0.274 0.000 0.790 330 P CB 1.330 33.150 31.700 0.200 0.000 0.951 331 L N 4.116 125.371 121.223 0.053 0.000 2.387 331 L HA 0.283 4.612 4.340 -0.018 0.000 0.267 331 L C 0.423 177.219 176.870 -0.122 0.000 1.197 331 L CA 0.192 54.956 54.840 -0.127 0.000 1.070 331 L CB -1.486 40.652 42.059 0.131 0.000 1.349 331 L HN 0.473 nan 8.230 nan 0.000 0.422 332 R N 1.429 121.806 120.500 -0.204 0.000 2.690 332 R HA 0.442 4.771 4.340 -0.018 0.000 0.269 332 R C -0.244 175.982 176.300 -0.123 0.000 1.037 332 R CA -0.619 55.413 56.100 -0.112 0.000 0.877 332 R CB 0.336 30.603 30.300 -0.055 0.000 1.255 332 R HN 0.168 nan 8.270 nan 0.000 0.467 333 N N 0.120 118.773 118.700 -0.077 0.000 2.713 333 N HA -0.254 4.475 4.740 -0.018 0.000 0.251 333 N C -0.804 174.671 175.510 -0.060 0.000 1.117 333 N CA 1.494 54.510 53.050 -0.056 0.000 0.770 333 N CB -1.246 37.215 38.487 -0.043 0.000 1.137 333 N HN 0.954 nan 8.380 nan 0.000 0.566 334 N N -1.722 116.927 118.700 -0.085 0.000 2.735 334 N HA -0.209 4.520 4.740 -0.018 0.000 0.248 334 N C 0.662 176.124 175.510 -0.080 0.000 1.083 334 N CA 1.029 54.037 53.050 -0.070 0.000 0.703 334 N CB -1.109 37.358 38.487 -0.033 0.000 1.005 334 N HN 0.591 nan 8.380 nan 0.000 0.550 335 I N -0.881 119.599 120.570 -0.148 0.000 2.315 335 I HA -0.284 3.875 4.170 -0.018 0.000 0.248 335 I C 1.534 177.584 176.117 -0.111 0.000 1.117 335 I CA 0.994 62.224 61.300 -0.118 0.000 1.404 335 I CB -0.256 37.703 38.000 -0.069 0.000 1.071 335 I HN 0.250 nan 8.210 nan 0.000 0.419 336 Y N 0.867 121.127 120.300 -0.068 0.000 2.224 336 Y HA -0.198 4.342 4.550 -0.016 0.000 0.289 336 Y C 2.869 178.722 175.900 -0.079 0.000 1.146 336 Y CA 1.131 59.175 58.100 -0.094 0.000 1.182 336 Y CB -1.781 36.766 38.460 0.145 0.000 0.983 336 Y HN 0.165 nan 8.280 nan 0.000 0.524 337 T N -0.305 114.315 114.554 0.110 0.000 2.904 337 T HA -0.069 4.270 4.350 -0.018 0.000 0.267 337 T C 2.201 176.869 174.700 -0.053 0.000 1.059 337 T CA 1.081 63.202 62.100 0.036 0.000 1.137 337 T CB -0.428 68.430 68.868 -0.016 0.000 0.879 337 T HN 0.395 nan 8.240 nan 0.000 0.467 338 A N 1.114 123.891 122.820 -0.071 0.000 1.968 338 A HA 0.146 4.455 4.320 -0.018 0.000 0.217 338 A C 2.197 179.691 177.584 -0.151 0.000 1.169 338 A CA 0.863 52.849 52.037 -0.086 0.000 0.638 338 A CB -0.630 18.338 19.000 -0.055 0.000 0.812 338 A HN 0.468 nan 8.150 nan 0.000 0.446 339 L N -2.018 119.044 121.223 -0.268 0.000 2.179 339 L HA -0.042 4.287 4.340 -0.018 0.000 0.208 339 L C 2.371 179.136 176.870 -0.176 0.000 1.096 339 L CA 0.965 55.553 54.840 -0.420 0.000 0.779 339 L CB -0.488 40.961 42.059 -1.018 0.000 0.922 339 L HN 0.570 nan 8.230 nan 0.000 0.443 340 F N 1.027 120.780 119.950 -0.328 0.000 2.069 340 F HA -0.357 4.161 4.527 -0.016 0.000 0.298 340 F C 2.546 178.090 175.800 -0.426 0.000 1.113 340 F CA 1.291 58.972 58.000 -0.533 0.000 1.214 340 F CB 0.056 38.627 39.000 -0.715 0.000 0.978 340 F HN 0.066 nan 8.300 nan 0.000 0.474 341 A N 0.482 123.248 122.820 -0.089 0.000 1.902 341 A HA -0.238 4.071 4.320 -0.018 0.000 0.217 341 A C 1.960 179.419 177.584 -0.209 0.000 1.181 341 A CA 1.622 53.523 52.037 -0.227 0.000 0.623 341 A CB -1.226 17.747 19.000 -0.045 0.000 0.818 341 A HN 0.559 nan 8.150 nan 0.000 0.443 342 L N -0.119 121.019 121.223 -0.141 0.000 2.081 342 L HA -0.152 4.177 4.340 -0.018 0.000 0.212 342 L C 2.489 179.287 176.870 -0.121 0.000 1.080 342 L CA 2.721 57.473 54.840 -0.147 0.000 0.754 342 L CB -0.611 41.270 42.059 -0.298 0.000 0.893 342 L HN 0.358 nan 8.230 nan 0.000 0.433 343 S N -1.070 114.568 115.700 -0.102 0.000 2.388 343 S HA -0.122 4.337 4.470 -0.018 0.000 0.223 343 S C 2.178 176.652 174.600 -0.210 0.000 1.034 343 S CA 0.677 58.835 58.200 -0.070 0.000 0.963 343 S CB -0.317 62.935 63.200 0.088 0.000 0.827 343 S HN 0.504 nan 8.310 nan 0.000 0.481 344 R N 1.225 121.526 120.500 -0.332 0.000 2.235 344 R HA 0.154 4.483 4.340 -0.018 0.000 0.213 344 R C 1.917 177.611 176.300 -1.010 0.000 1.059 344 R CA 1.011 56.709 56.100 -0.670 0.000 0.997 344 R CB -1.314 28.505 30.300 -0.802 0.000 0.884 344 R HN 0.346 nan 8.270 nan 0.000 0.462 345 V N 0.009 119.508 119.914 -0.692 0.000 2.453 345 V HA -0.277 3.832 4.120 -0.018 0.000 0.252 345 V C 1.381 177.386 176.094 -0.148 0.000 1.068 345 V CA 2.566 64.725 62.300 -0.235 0.000 1.070 345 V CB -0.402 31.430 31.823 0.014 0.000 0.664 345 V HN 0.518 nan 8.190 nan 0.000 0.461 346 T N -0.145 114.260 114.554 -0.248 0.000 2.708 346 T HA -0.089 4.250 4.350 -0.018 0.000 0.266 346 T C 1.717 176.237 174.700 -0.300 0.000 1.037 346 T CA 1.504 63.458 62.100 -0.244 0.000 1.146 346 T CB -0.777 67.900 68.868 -0.318 0.000 0.865 346 T HN 0.649 nan 8.240 nan 0.000 0.435 347 G N 0.419 108.958 108.800 -0.435 0.000 2.421 347 G HA2 -0.178 3.772 3.960 -0.018 0.000 0.216 347 G HA3 -0.178 3.772 3.960 -0.018 0.000 0.216 347 G C 1.330 176.207 174.900 -0.038 0.000 1.171 347 G CA 0.507 45.432 45.100 -0.292 0.000 0.775 347 G HN 0.379 nan 8.290 nan 0.000 0.543 348 W N 1.127 122.274 121.300 -0.255 0.000 2.301 348 W HA -0.121 4.529 4.660 -0.017 0.000 0.325 348 W C 2.884 178.701 176.519 -1.169 0.000 1.250 348 W CA 1.353 58.308 57.345 -0.650 0.000 1.261 348 W CB -1.266 27.955 29.460 -0.398 0.000 1.157 348 W HN 0.357 nan 8.180 nan 0.000 0.473 349 Q N -0.517 119.087 119.800 -0.327 0.000 2.124 349 Q HA -0.115 4.214 4.340 -0.018 0.000 0.202 349 Q C 2.419 178.374 176.000 -0.075 0.000 0.977 349 Q CA 1.798 57.511 55.803 -0.150 0.000 0.850 349 Q CB -0.650 28.113 28.738 0.042 0.000 0.901 349 Q HN 0.210 nan 8.270 nan 0.000 0.429 350 A N 0.965 123.743 122.820 -0.070 0.000 1.908 350 A HA -0.237 4.072 4.320 -0.018 0.000 0.218 350 A C 1.764 179.305 177.584 -0.072 0.000 1.181 350 A CA 1.527 53.548 52.037 -0.025 0.000 0.627 350 A CB -0.775 18.276 19.000 0.086 0.000 0.818 350 A HN 0.398 nan 8.150 nan 0.000 0.445 351 H N -1.841 117.182 119.070 -0.078 0.000 2.428 351 H HA -0.072 4.473 4.556 -0.018 0.000 0.296 351 H C 1.915 177.287 175.328 0.073 0.000 1.062 351 H CA 1.609 57.640 56.048 -0.029 0.000 1.350 351 H CB -0.211 29.530 29.762 -0.035 0.000 1.403 351 H HN 0.555 nan 8.280 nan 0.000 0.533 352 F N 0.760 120.816 119.950 0.177 0.000 2.113 352 F HA -0.098 4.419 4.527 -0.018 0.000 0.297 352 F C 2.655 178.449 175.800 -0.009 0.000 1.103 352 F CA 0.304 58.347 58.000 0.071 0.000 1.248 352 F CB -1.214 37.880 39.000 0.157 0.000 0.999 352 F HN 0.027 nan 8.300 nan 0.000 0.475 353 I N 0.145 120.874 120.570 0.264 0.000 2.127 353 I HA -0.309 3.850 4.170 -0.018 0.000 0.241 353 I C 2.556 178.699 176.117 0.043 0.000 1.075 353 I CA 1.800 63.207 61.300 0.178 0.000 1.334 353 I CB -0.507 37.598 38.000 0.175 0.000 1.040 353 I HN 0.188 nan 8.210 nan 0.000 0.405 354 E N -0.019 120.192 120.200 0.019 0.000 2.153 354 E HA -0.284 4.055 4.350 -0.018 0.000 0.194 354 E C 2.168 178.674 176.600 -0.156 0.000 0.988 354 E CA 1.355 57.719 56.400 -0.060 0.000 0.811 354 E CB -0.070 29.575 29.700 -0.093 0.000 0.746 354 E HN 0.531 nan 8.360 nan 0.000 0.466 355 Y N 0.047 120.226 120.300 -0.202 0.000 2.176 355 Y HA -0.157 4.382 4.550 -0.018 0.000 0.291 355 Y C 2.087 177.827 175.900 -0.267 0.000 1.122 355 Y CA 1.371 59.315 58.100 -0.260 0.000 1.128 355 Y CB -0.083 38.279 38.460 -0.164 0.000 1.005 355 Y HN -0.121 nan 8.280 nan 0.000 0.509 356 V N 0.462 120.268 119.914 -0.179 0.000 2.358 356 V HA -0.253 3.856 4.120 -0.018 0.000 0.246 356 V C 2.093 178.035 176.094 -0.253 0.000 1.047 356 V CA 2.205 64.294 62.300 -0.352 0.000 1.035 356 V CB -0.567 30.754 31.823 -0.837 0.000 0.658 356 V HN 0.404 nan 8.190 nan 0.000 0.452 357 E N -0.012 120.093 120.200 -0.157 0.000 2.028 357 E HA -0.187 4.152 4.350 -0.018 0.000 0.191 357 E C 1.988 178.551 176.600 -0.063 0.000 0.988 357 E CA 1.520 57.881 56.400 -0.065 0.000 0.799 357 E CB -0.015 29.685 29.700 -0.000 0.000 0.755 357 E HN 0.672 nan 8.360 nan 0.000 0.447 358 E N -0.718 119.434 120.200 -0.081 0.000 2.511 358 E HA 0.008 4.347 4.350 -0.018 0.000 0.209 358 E C 0.470 177.074 176.600 0.007 0.000 0.986 358 E CA 0.061 56.488 56.400 0.044 0.000 0.974 358 E CB 0.699 30.563 29.700 0.273 0.000 1.030 358 E HN 0.240 nan 8.360 nan 0.000 0.490 359 Q N 0.436 120.058 119.800 -0.297 0.000 2.052 359 Q HA 0.126 4.455 4.340 -0.018 0.000 0.250 359 Q C -0.287 175.280 176.000 -0.721 0.000 0.851 359 Q CA -0.330 55.221 55.803 -0.419 0.000 1.029 359 Q CB -0.018 28.348 28.738 -0.619 0.000 1.274 359 Q HN -0.131 nan 8.270 nan 0.000 0.411 360 Q N 2.443 121.913 119.800 -0.549 0.000 2.274 360 Q HA 0.180 4.509 4.340 -0.018 0.000 0.280 360 Q C -1.083 174.753 176.000 -0.275 0.000 1.047 360 Q CA 0.955 56.466 55.803 -0.488 0.000 0.907 360 Q CB 0.612 29.198 28.738 -0.254 0.000 1.171 360 Q HN 0.439 nan 8.270 nan 0.000 0.381 361 R N 3.550 123.960 120.500 -0.150 0.000 2.629 361 R HA 0.357 4.686 4.340 -0.018 0.000 0.266 361 R C -1.498 174.876 176.300 0.123 0.000 1.051 361 R CA -1.075 55.028 56.100 0.005 0.000 0.895 361 R CB 0.896 31.194 30.300 -0.003 0.000 1.246 361 R HN 0.715 nan 8.270 nan 0.000 0.459 362 L N 4.276 125.535 121.223 0.061 0.000 2.540 362 L HA 0.197 4.527 4.340 -0.018 0.000 0.276 362 L C -0.598 176.298 176.870 0.044 0.000 1.212 362 L CA 0.799 55.666 54.840 0.045 0.000 0.893 362 L CB 0.290 42.360 42.059 0.019 0.000 1.138 362 L HN 0.504 nan 8.230 nan 0.000 0.491 363 I N 6.645 127.222 120.570 0.011 0.000 2.308 363 I HA 0.325 4.485 4.170 -0.018 0.000 0.293 363 I C 0.193 176.297 176.117 -0.021 0.000 1.078 363 I CA -0.069 61.223 61.300 -0.014 0.000 1.292 363 I CB -0.001 37.951 38.000 -0.079 0.000 1.423 363 I HN 0.509 nan 8.210 nan 0.000 0.493 364 R N 8.148 128.644 120.500 -0.007 0.000 2.797 364 R HA 0.403 4.732 4.340 -0.018 0.000 0.274 364 R C -2.477 173.821 176.300 -0.003 0.000 1.652 364 R CA -1.289 54.806 56.100 -0.008 0.000 1.175 364 R CB 0.974 31.272 30.300 -0.003 0.000 1.283 364 R HN 0.430 nan 8.270 nan 0.000 0.513 365 P HA 0.510 nan 4.420 nan 0.000 0.302 365 P C -0.476 176.825 177.300 0.002 0.000 1.307 365 P CA -0.622 62.477 63.100 -0.001 0.000 0.754 365 P CB 1.168 32.865 31.700 -0.006 0.000 1.298 366 R N -1.902 118.602 120.500 0.007 0.000 2.939 366 R HA 0.837 5.166 4.340 -0.018 0.000 0.254 366 R C -0.650 175.661 176.300 0.018 0.000 1.123 366 R CA -0.905 55.202 56.100 0.012 0.000 1.020 366 R CB 1.347 31.655 30.300 0.014 0.000 1.206 366 R HN 0.714 nan 8.270 nan 0.000 0.491 367 A N 0.220 123.058 122.820 0.030 0.000 2.413 367 A HA 0.555 4.865 4.320 -0.018 0.000 0.307 367 A C -1.008 176.611 177.584 0.059 0.000 1.087 367 A CA -0.653 51.408 52.037 0.040 0.000 0.750 367 A CB 1.792 20.821 19.000 0.049 0.000 1.296 367 A HN 0.330 nan 8.150 nan 0.000 0.423 368 V N 1.697 121.643 119.914 0.053 0.000 2.498 368 V HA 0.364 4.473 4.120 -0.018 0.000 0.279 368 V C -0.824 175.331 176.094 0.102 0.000 1.048 368 V CA -0.222 62.119 62.300 0.069 0.000 0.967 368 V CB 0.907 32.752 31.823 0.037 0.000 0.988 368 V HN 0.783 nan 8.190 nan 0.000 0.473 369 Y N 5.196 125.495 120.300 -0.001 0.000 2.327 369 Y HA 0.450 4.989 4.550 -0.018 0.000 0.336 369 Y C 0.557 176.456 175.900 -0.001 0.000 1.035 369 Y CA -0.091 58.009 58.100 -0.001 0.000 1.165 369 Y CB 1.476 39.937 38.460 -0.000 0.000 1.181 369 Y HN 0.420 nan 8.280 nan 0.000 0.494 370 V N 5.846 125.416 119.914 -0.573 0.000 3.252 370 V HA 0.292 4.402 4.120 -0.018 0.000 0.320 370 V C 1.004 176.750 176.094 -0.579 0.000 1.459 370 V CA 0.350 62.397 62.300 -0.422 0.000 1.095 370 V CB -0.048 31.651 31.823 -0.207 0.000 0.997 370 V HN 0.952 nan 8.190 nan 0.000 0.469 371 G N 1.080 109.153 108.800 -1.210 0.000 2.510 371 G HA2 0.502 4.451 3.960 -0.018 0.000 0.280 371 G HA3 0.502 4.451 3.960 -0.018 0.000 0.280 371 G C -2.552 172.173 174.900 -0.290 0.000 1.386 371 G CA -1.083 43.594 45.100 -0.706 0.000 1.047 371 G HN 0.274 nan 8.290 nan 0.000 0.527 372 P HA 0.382 nan 4.420 nan 0.000 0.269 372 P C -0.011 177.417 177.300 0.213 0.000 1.209 372 P CA -0.080 63.077 63.100 0.094 0.000 0.776 372 P CB 0.916 32.665 31.700 0.082 0.000 0.876 373 A N 2.058 124.961 122.820 0.137 0.000 2.249 373 A HA 0.175 4.485 4.320 -0.018 0.000 0.281 373 A C -0.025 177.608 177.584 0.081 0.000 1.127 373 A CA -0.588 51.524 52.037 0.125 0.000 0.833 373 A CB -0.229 18.820 19.000 0.082 0.000 1.140 373 A HN 0.601 nan 8.150 nan 0.000 0.502 374 E N 0.179 120.410 120.200 0.052 0.000 2.820 374 E HA 0.001 4.340 4.350 -0.018 0.000 0.251 374 E C -0.443 176.179 176.600 0.036 0.000 0.944 374 E CA 0.917 57.338 56.400 0.034 0.000 0.955 374 E CB 0.074 29.787 29.700 0.021 0.000 0.904 374 E HN 0.356 nan 8.360 nan 0.000 0.513 375 R N 2.642 123.166 120.500 0.040 0.000 2.534 375 R HA 0.252 4.582 4.340 -0.018 0.000 0.301 375 R C -0.323 176.006 176.300 0.048 0.000 0.961 375 R CA -0.908 55.214 56.100 0.037 0.000 0.871 375 R CB 1.609 31.930 30.300 0.035 0.000 1.170 375 R HN 0.180 nan 8.270 nan 0.000 0.446 376 K N 2.399 122.824 120.400 0.043 0.000 2.298 376 K HA 0.042 4.351 4.320 -0.018 0.000 0.280 376 K C -0.668 175.983 176.600 0.086 0.000 1.032 376 K CA -0.132 56.194 56.287 0.066 0.000 0.958 376 K CB 0.733 33.261 32.500 0.048 0.000 0.978 376 K HN 0.537 nan 8.250 nan 0.000 0.472 377 Y N 2.836 123.137 120.300 0.002 0.000 2.544 377 Y HA 0.051 4.591 4.550 -0.018 0.000 0.330 377 Y C -0.323 175.578 175.900 0.002 0.000 1.136 377 Y CA -0.141 57.961 58.100 0.002 0.000 1.417 377 Y CB 0.547 39.008 38.460 0.001 0.000 1.229 377 Y HN 0.150 nan 8.280 nan 0.000 0.532 378 V N 8.212 127.912 119.914 -0.356 0.000 2.417 378 V HA 0.365 4.474 4.120 -0.018 0.000 0.291 378 V C -2.198 173.698 176.094 -0.329 0.000 1.024 378 V CA -2.476 59.700 62.300 -0.206 0.000 0.861 378 V CB 1.113 32.845 31.823 -0.150 0.000 0.985 378 V HN 0.730 nan 8.190 nan 0.000 0.436 379 P HA 0.101 nan 4.420 nan 0.000 0.267 379 P C 1.071 178.346 177.300 -0.042 0.000 1.195 379 P CA 0.151 63.283 63.100 0.053 0.000 0.773 379 P CB 0.807 32.558 31.700 0.085 0.000 0.837 380 I N 1.530 122.100 120.570 0.001 0.000 2.700 380 I HA -0.247 3.912 4.170 -0.018 0.000 0.261 380 I C 1.692 177.800 176.117 -0.015 0.000 1.219 380 I CA 1.291 62.578 61.300 -0.021 0.000 1.463 380 I CB -0.104 37.905 38.000 0.014 0.000 1.092 380 I HN 0.351 nan 8.210 nan 0.000 0.452 381 A N 0.939 123.758 122.820 -0.001 0.000 1.968 381 A HA -0.103 4.206 4.320 -0.018 0.000 0.217 381 A C 0.671 178.248 177.584 -0.011 0.000 1.169 381 A CA 1.333 53.369 52.037 -0.002 0.000 0.638 381 A CB -0.190 18.814 19.000 0.007 0.000 0.812 381 A HN 0.629 nan 8.150 nan 0.000 0.446 382 E N -1.013 119.175 120.200 -0.020 0.000 2.874 382 E HA 0.511 4.850 4.350 -0.018 0.000 0.320 382 E C -0.192 176.383 176.600 -0.041 0.000 1.141 382 E CA -0.805 55.581 56.400 -0.024 0.000 0.774 382 E CB 0.028 29.720 29.700 -0.013 0.000 1.542 382 E HN 0.335 nan 8.360 nan 0.000 0.380 383 R N 0.000 120.466 120.500 -0.057 0.000 2.786 383 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 383 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 383 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535