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 3a12_1_D DATA FIRST_RESID 9 DATA SEQUENCE YDYYVDKGYE PSKKRDIIAV FRVTPAEGYT IEQAAGAVAA ESSTGTWTTL DATA SEQUENCE YPWYEQERWA DLSAKAYDFH DMGDGSWIVR IAYPFHAFEE ANLPGLLASI DATA SEQUENCE AGNIFGMKRV KGLRLEDLYF PEKLIREFDG PAFGIEGVRK MLEIKDRPIY DATA SEQUENCE GVVPKPKVGY SPEEFEKLAY DLLSNGADYM XDDENLTSPW YNRFEERAEI DATA SEQUENCE MAKIIDKVEN ETGEKKTWFA NITADLLEME QRLEVLADLG LKHAMVDVVI DATA SEQUENCE TGWGALRYIR DLAADYGLAI HGHRAMHAAF TRNPYHGISM FVLAKLYRLI DATA SEQUENCE GIDQLHVGTA GAGKLEGGKW DVIQNARILR ESHYKPDEND VFHLEQKFYS DATA SEQUENCE IKAAFPTSSG GLHPGNIQPV IEALGTDIVL QLGGGTLGHP DGPAAGARAV DATA SEQUENCE RQAIDAIMQG IPLDEYAKTH KELARALEKW GHVTPV 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 176.114 175.900 0.357 0.000 1.272 9 Y CA 0.000 58.293 58.100 0.322 0.000 1.940 9 Y CB 0.000 38.560 38.460 0.166 0.000 1.050 10 D N -0.016 120.617 120.400 0.388 0.000 2.350 10 D HA -0.190 4.450 4.640 -0.000 0.000 0.216 10 D C 1.573 177.999 176.300 0.211 0.000 0.968 10 D CA 1.333 55.483 54.000 0.251 0.000 0.894 10 D CB -0.702 40.196 40.800 0.163 0.000 0.909 10 D HN 0.482 nan 8.370 nan 0.000 0.520 11 Y N -0.456 119.913 120.300 0.116 0.000 2.333 11 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 11 Y C 1.328 177.118 175.900 -0.184 0.000 1.144 11 Y CA 1.305 59.364 58.100 -0.068 0.000 1.228 11 Y CB -0.126 38.243 38.460 -0.152 0.000 0.985 11 Y HN 0.347 nan 8.280 nan 0.000 0.542 12 Y N -0.713 119.619 120.300 0.054 0.000 2.490 12 Y HA 0.218 4.768 4.550 -0.000 0.000 0.281 12 Y C 0.166 176.016 175.900 -0.083 0.000 1.174 12 Y CA -0.241 57.816 58.100 -0.072 0.000 1.295 12 Y CB 0.132 38.617 38.460 0.041 0.000 1.062 12 Y HN -0.217 nan 8.280 nan 0.000 0.522 13 V N 1.070 121.027 119.914 0.072 0.000 2.398 13 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 13 V C -0.764 175.342 176.094 0.021 0.000 1.026 13 V CA -0.621 61.739 62.300 0.099 0.000 0.868 13 V CB 1.632 33.532 31.823 0.128 0.000 0.982 13 V HN 0.039 nan 8.190 nan 0.000 0.443 14 D N 3.442 123.888 120.400 0.077 0.000 2.337 14 D HA 0.255 4.895 4.640 -0.000 0.000 0.238 14 D C 0.634 177.046 176.300 0.185 0.000 1.331 14 D CA -0.466 53.573 54.000 0.065 0.000 0.967 14 D CB 1.242 42.031 40.800 -0.018 0.000 1.382 14 D HN 0.441 nan 8.370 nan 0.000 0.549 15 K N 0.787 121.281 120.400 0.157 0.000 2.439 15 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 15 K C 1.595 178.310 176.600 0.191 0.000 1.041 15 K CA 0.683 57.093 56.287 0.206 0.000 0.970 15 K CB 0.513 33.071 32.500 0.097 0.000 0.773 15 K HN 0.326 nan 8.250 nan 0.000 0.479 16 G N 0.169 109.056 108.800 0.146 0.000 2.986 16 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.213 16 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.213 16 G C -0.020 174.944 174.900 0.107 0.000 1.156 16 G CA -0.319 44.844 45.100 0.106 0.000 0.763 16 G HN 0.198 nan 8.290 nan 0.000 0.547 17 Y N 1.716 122.036 120.300 0.034 0.000 2.511 17 Y HA 0.358 4.908 4.550 -0.000 0.000 0.332 17 Y C 0.067 175.907 175.900 -0.099 0.000 1.177 17 Y CA -0.733 57.342 58.100 -0.041 0.000 1.422 17 Y CB 0.849 39.270 38.460 -0.065 0.000 1.271 17 Y HN 0.089 nan 8.280 nan 0.000 0.550 18 E N 8.806 128.505 120.200 -0.834 0.000 2.145 18 E HA 0.412 4.762 4.350 -0.000 0.000 0.270 18 E C -2.873 173.087 176.600 -1.066 0.000 0.906 18 E CA -2.958 53.030 56.400 -0.686 0.000 0.761 18 E CB 0.944 30.418 29.700 -0.377 0.000 1.116 18 E HN 0.354 nan 8.360 nan 0.000 0.408 19 P HA 0.060 nan 4.420 nan 0.000 0.275 19 P C -0.545 176.622 177.300 -0.222 0.000 1.227 19 P CA -0.403 62.474 63.100 -0.373 0.000 0.781 19 P CB 1.306 32.796 31.700 -0.350 0.000 0.906 20 S N 2.249 117.915 115.700 -0.058 0.000 2.474 20 S HA 0.075 4.545 4.470 -0.000 0.000 0.276 20 S C 1.342 175.991 174.600 0.082 0.000 1.227 20 S CA -0.526 57.677 58.200 0.005 0.000 1.050 20 S CB -0.095 63.140 63.200 0.059 0.000 0.939 20 S HN 0.245 nan 8.310 nan 0.000 0.490 21 K N 3.517 123.953 120.400 0.060 0.000 2.103 21 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 21 K C 1.297 178.059 176.600 0.271 0.000 1.048 21 K CA 1.277 57.641 56.287 0.129 0.000 0.930 21 K CB -0.024 32.532 32.500 0.093 0.000 0.716 21 K HN 0.576 nan 8.250 nan 0.000 0.444 22 K N -0.042 120.482 120.400 0.205 0.000 2.361 22 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 22 K C 1.818 178.599 176.600 0.301 0.000 1.039 22 K CA 0.588 57.006 56.287 0.218 0.000 1.001 22 K CB 0.306 32.896 32.500 0.149 0.000 0.795 22 K HN 0.156 nan 8.250 nan 0.000 0.495 23 R N 0.112 120.799 120.500 0.311 0.000 2.316 23 R HA 0.134 4.474 4.340 -0.000 0.000 0.201 23 R C -0.263 176.270 176.300 0.389 0.000 0.888 23 R CA -0.060 56.268 56.100 0.380 0.000 1.041 23 R CB 0.697 31.090 30.300 0.154 0.000 1.115 23 R HN 0.010 nan 8.270 nan 0.000 0.559 24 D N 0.998 121.614 120.400 0.359 0.000 2.168 24 D HA 0.288 4.928 4.640 -0.000 0.000 0.246 24 D C -0.337 176.260 176.300 0.495 0.000 1.050 24 D CA -0.316 53.904 54.000 0.366 0.000 0.857 24 D CB 1.890 42.859 40.800 0.283 0.000 1.169 24 D HN -0.068 nan 8.370 nan 0.000 0.453 25 I N 2.359 123.232 120.570 0.505 0.000 2.395 25 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 25 I C 0.214 176.684 176.117 0.589 0.000 1.023 25 I CA -0.331 61.292 61.300 0.539 0.000 1.350 25 I CB 0.863 39.131 38.000 0.446 0.000 1.409 25 I HN 0.099 nan 8.210 nan 0.000 0.507 26 I N 5.870 126.783 120.570 0.572 0.000 2.418 26 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 26 I C -0.047 176.270 176.117 0.332 0.000 1.008 26 I CA -0.480 61.107 61.300 0.478 0.000 1.104 26 I CB 1.744 39.981 38.000 0.394 0.000 1.264 26 I HN 0.588 nan 8.210 nan 0.000 0.438 27 A N 6.555 129.567 122.820 0.320 0.000 2.276 27 A HA 0.719 5.039 4.320 -0.000 0.000 0.316 27 A C -0.503 177.007 177.584 -0.125 0.000 1.229 27 A CA -0.477 51.562 52.037 0.003 0.000 0.851 27 A CB 0.890 19.888 19.000 -0.003 0.000 1.165 27 A HN 0.463 nan 8.150 nan 0.000 0.513 28 V N 3.459 123.218 119.914 -0.259 0.000 2.333 28 V HA 0.392 4.512 4.120 -0.000 0.000 0.274 28 V C -0.904 175.003 176.094 -0.310 0.000 1.028 28 V CA -0.045 62.148 62.300 -0.179 0.000 0.851 28 V CB 0.014 31.802 31.823 -0.057 0.000 1.000 28 V HN 0.679 nan 8.190 nan 0.000 0.456 29 F N 3.345 123.319 119.950 0.040 0.000 2.469 29 F HA 0.584 5.111 4.527 -0.000 0.000 0.332 29 F C 0.531 176.388 175.800 0.095 0.000 1.103 29 F CA -0.798 57.241 58.000 0.064 0.000 0.979 29 F CB 1.625 40.636 39.000 0.018 0.000 1.137 29 F HN 0.320 nan 8.300 nan 0.000 0.463 30 R N 2.700 123.403 120.500 0.338 0.000 2.210 30 R HA 0.581 4.920 4.340 -0.000 0.000 0.338 30 R C -1.676 174.825 176.300 0.335 0.000 1.062 30 R CA -0.202 56.088 56.100 0.317 0.000 0.902 30 R CB 0.372 30.852 30.300 0.301 0.000 1.050 30 R HN 0.547 nan 8.270 nan 0.000 0.461 31 V N 4.133 124.233 119.914 0.311 0.000 2.417 31 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 31 V C -0.225 176.051 176.094 0.303 0.000 1.024 31 V CA -0.636 61.818 62.300 0.256 0.000 0.861 31 V CB 1.995 33.910 31.823 0.154 0.000 0.985 31 V HN 0.771 nan 8.190 nan 0.000 0.436 32 T N 7.172 121.881 114.554 0.258 0.000 2.893 32 T HA 0.391 4.741 4.350 -0.000 0.000 0.324 32 T C -2.687 172.114 174.700 0.168 0.000 1.082 32 T CA -1.270 60.972 62.100 0.236 0.000 0.983 32 T CB 1.470 70.459 68.868 0.201 0.000 1.005 32 T HN 0.398 nan 8.240 nan 0.000 0.475 33 P HA 0.311 nan 4.420 nan 0.000 0.269 33 P C -0.257 177.133 177.300 0.149 0.000 1.209 33 P CA -0.408 62.770 63.100 0.130 0.000 0.776 33 P CB 0.436 32.226 31.700 0.150 0.000 0.876 34 A N 2.353 125.267 122.820 0.156 0.000 2.386 34 A HA 0.153 4.472 4.320 -0.000 0.000 0.246 34 A C 0.473 178.207 177.584 0.252 0.000 1.089 34 A CA -0.408 51.746 52.037 0.195 0.000 0.790 34 A CB -0.375 18.751 19.000 0.210 0.000 1.042 34 A HN 0.680 nan 8.150 nan 0.000 0.497 35 E N 0.042 120.338 120.200 0.160 0.000 2.414 35 E HA 0.387 4.737 4.350 -0.000 0.000 0.263 35 E C 0.805 177.427 176.600 0.036 0.000 1.000 35 E CA 0.096 56.553 56.400 0.095 0.000 0.914 35 E CB 0.225 29.957 29.700 0.052 0.000 0.948 35 E HN 1.691 nan 8.360 nan 0.000 0.444 36 G N 2.587 111.357 108.800 -0.051 0.000 2.259 36 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 36 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 36 G C -0.469 174.200 174.900 -0.385 0.000 1.001 36 G CA 0.086 45.028 45.100 -0.265 0.000 0.627 36 G HN 0.546 nan 8.290 nan 0.000 0.501 37 Y N 2.062 122.381 120.300 0.031 0.000 2.387 37 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 37 Y C 1.135 177.040 175.900 0.008 0.000 1.067 37 Y CA -0.108 58.006 58.100 0.023 0.000 1.114 37 Y CB 1.605 40.079 38.460 0.024 0.000 1.208 37 Y HN 0.266 nan 8.280 nan 0.000 0.458 38 T N -0.868 113.765 114.554 0.133 0.000 2.849 38 T HA 0.135 4.485 4.350 -0.000 0.000 0.284 38 T C 1.071 175.736 174.700 -0.058 0.000 1.004 38 T CA -0.589 61.518 62.100 0.012 0.000 1.021 38 T CB 0.927 69.769 68.868 -0.043 0.000 1.013 38 T HN 0.627 nan 8.240 nan 0.000 0.527 39 I N 0.878 121.290 120.570 -0.263 0.000 2.264 39 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 39 I C 2.116 178.135 176.117 -0.162 0.000 1.111 39 I CA 1.568 62.625 61.300 -0.405 0.000 1.382 39 I CB -0.869 36.380 38.000 -1.253 0.000 1.060 39 I HN 0.800 nan 8.210 nan 0.000 0.418 40 E N 0.093 120.167 120.200 -0.210 0.000 2.110 40 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 40 E C 2.230 178.837 176.600 0.011 0.000 0.988 40 E CA 1.371 57.706 56.400 -0.109 0.000 0.804 40 E CB -0.254 29.313 29.700 -0.222 0.000 0.745 40 E HN 0.626 nan 8.360 nan 0.000 0.458 41 Q N -0.429 119.384 119.800 0.021 0.000 2.167 41 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 41 Q C 2.071 178.055 176.000 -0.027 0.000 0.970 41 Q CA 1.184 57.034 55.803 0.077 0.000 0.855 41 Q CB -0.032 28.820 28.738 0.191 0.000 0.911 41 Q HN 0.284 nan 8.270 nan 0.000 0.438 42 A N 0.986 123.775 122.820 -0.051 0.000 1.874 42 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 42 A C 2.294 179.781 177.584 -0.161 0.000 1.189 42 A CA 1.192 53.150 52.037 -0.132 0.000 0.615 42 A CB -0.739 18.218 19.000 -0.072 0.000 0.830 42 A HN 0.350 nan 8.150 nan 0.000 0.443 43 A N -0.212 122.567 122.820 -0.070 0.000 1.908 43 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 43 A C 2.405 179.929 177.584 -0.100 0.000 1.181 43 A CA 2.046 54.035 52.037 -0.080 0.000 0.627 43 A CB -1.476 17.548 19.000 0.040 0.000 0.818 43 A HN 0.746 nan 8.150 nan 0.000 0.445 44 G N -0.386 108.394 108.800 -0.034 0.000 2.491 44 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 44 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 44 G C 1.779 176.505 174.900 -0.291 0.000 1.180 44 G CA 1.720 46.814 45.100 -0.010 0.000 0.774 44 G HN 0.876 nan 8.290 nan 0.000 0.562 45 A N -0.179 122.277 122.820 -0.607 0.000 1.933 45 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 45 A C 2.620 179.850 177.584 -0.591 0.000 1.175 45 A CA 1.840 53.237 52.037 -1.065 0.000 0.628 45 A CB -0.550 17.826 19.000 -1.040 0.000 0.814 45 A HN 0.279 nan 8.150 nan 0.000 0.444 46 V N -0.198 119.454 119.914 -0.437 0.000 2.307 46 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 46 V C 3.072 178.967 176.094 -0.332 0.000 1.045 46 V CA 1.936 63.985 62.300 -0.418 0.000 1.024 46 V CB -1.252 30.261 31.823 -0.515 0.000 0.651 46 V HN 0.618 nan 8.190 nan 0.000 0.449 47 A N 0.094 122.751 122.820 -0.272 0.000 1.865 47 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 47 A C 2.459 179.820 177.584 -0.370 0.000 1.191 47 A CA 2.380 54.293 52.037 -0.206 0.000 0.623 47 A CB -1.015 17.924 19.000 -0.102 0.000 0.826 47 A HN 0.586 nan 8.150 nan 0.000 0.444 48 A N -0.828 121.569 122.820 -0.705 0.000 1.892 48 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 48 A C 1.996 179.342 177.584 -0.397 0.000 1.188 48 A CA 1.901 53.292 52.037 -1.077 0.000 0.631 48 A CB -0.474 18.097 19.000 -0.715 0.000 0.822 48 A HN 0.467 nan 8.150 nan 0.000 0.447 49 E N 0.003 120.051 120.200 -0.254 0.000 2.285 49 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 49 E C 1.945 178.510 176.600 -0.058 0.000 0.997 49 E CA 1.072 57.407 56.400 -0.108 0.000 0.845 49 E CB -0.122 29.506 29.700 -0.120 0.000 0.782 49 E HN 0.726 nan 8.360 nan 0.000 0.491 50 S N -1.014 114.660 115.700 -0.044 0.000 2.605 50 S HA 0.154 4.624 4.470 -0.000 0.000 0.217 50 S C 1.167 175.895 174.600 0.213 0.000 0.958 50 S CA 0.308 58.559 58.200 0.086 0.000 0.919 50 S CB 0.455 63.749 63.200 0.156 0.000 0.780 50 S HN 0.070 nan 8.310 nan 0.000 0.507 51 S N 1.595 117.358 115.700 0.105 0.000 3.896 51 S HA 0.264 4.733 4.470 -0.000 0.000 0.190 51 S C 0.957 175.586 174.600 0.048 0.000 1.171 51 S CA 0.551 58.815 58.200 0.108 0.000 1.368 51 S CB 0.248 63.510 63.200 0.103 0.000 1.688 51 S HN 0.546 nan 8.310 nan 0.000 0.791 52 T N 0.113 114.713 114.554 0.077 0.000 3.129 52 T HA 0.530 4.880 4.350 -0.000 0.000 0.267 52 T C 0.793 175.695 174.700 0.336 0.000 1.018 52 T CA 0.336 62.529 62.100 0.155 0.000 0.903 52 T CB -0.017 68.832 68.868 -0.031 0.000 1.067 52 T HN 0.655 nan 8.240 nan 0.000 0.549 53 G N 0.276 109.181 108.800 0.176 0.000 2.543 53 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 53 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 53 G C -0.762 174.261 174.900 0.206 0.000 1.310 53 G CA -0.304 44.929 45.100 0.221 0.000 1.025 53 G HN 0.435 nan 8.290 nan 0.000 0.502 54 T N -1.859 112.823 114.554 0.214 0.000 2.739 54 T HA 0.385 4.735 4.350 -0.000 0.000 0.303 54 T C -0.118 174.658 174.700 0.126 0.000 1.389 54 T CA -0.281 61.903 62.100 0.140 0.000 1.001 54 T CB 0.953 69.826 68.868 0.008 0.000 1.436 54 T HN 0.740 nan 8.240 nan 0.000 0.500 55 W N 1.192 122.511 121.300 0.031 0.000 2.872 55 W HA 0.312 4.972 4.660 -0.000 0.000 0.266 55 W C 0.519 176.969 176.519 -0.115 0.000 1.276 55 W CA 0.557 57.877 57.345 -0.041 0.000 1.471 55 W CB -0.831 28.664 29.460 0.057 0.000 1.071 55 W HN 0.656 nan 8.180 nan 0.000 0.619 56 T N 1.795 115.867 114.554 -0.803 0.000 2.769 56 T HA 0.373 4.723 4.350 -0.000 0.000 0.258 56 T C -0.005 174.463 174.700 -0.386 0.000 1.008 56 T CA 0.464 62.133 62.100 -0.718 0.000 1.021 56 T CB 0.915 69.065 68.868 -1.197 0.000 1.788 56 T HN -0.059 nan 8.240 nan 0.000 0.577 57 T N 0.857 115.233 114.554 -0.296 0.000 2.767 57 T HA 0.690 5.040 4.350 -0.000 0.000 0.288 57 T C 0.541 175.168 174.700 -0.122 0.000 0.963 57 T CA -0.555 61.442 62.100 -0.171 0.000 1.019 57 T CB 0.062 68.859 68.868 -0.119 0.000 0.923 57 T HN 0.855 nan 8.240 nan 0.000 0.468 58 L N 3.212 124.377 121.223 -0.098 0.000 2.483 58 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 58 L C 0.024 176.929 176.870 0.059 0.000 1.213 58 L CA -0.739 54.087 54.840 -0.023 0.000 0.843 58 L CB -0.878 41.112 42.059 -0.115 0.000 1.107 58 L HN 1.015 nan 8.230 nan 0.000 0.487 59 Y N 4.657 125.007 120.300 0.083 0.000 2.328 59 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 59 Y C -1.976 174.036 175.900 0.186 0.000 0.966 59 Y CA -2.645 55.519 58.100 0.106 0.000 1.136 59 Y CB 2.077 40.613 38.460 0.127 0.000 1.170 59 Y HN 0.613 nan 8.280 nan 0.000 0.470 60 P HA 0.010 nan 4.420 nan 0.000 0.268 60 P C -0.300 176.793 177.300 -0.345 0.000 1.485 60 P CA 0.251 62.976 63.100 -0.624 0.000 1.102 60 P CB -0.326 30.996 31.700 -0.630 0.000 1.501 61 W N 3.908 125.111 121.300 -0.162 0.000 2.684 61 W HA 0.218 4.878 4.660 -0.000 0.000 0.381 61 W C -1.009 175.557 176.519 0.079 0.000 0.975 61 W CA -0.729 56.659 57.345 0.072 0.000 1.789 61 W CB -0.918 28.711 29.460 0.280 0.000 1.161 61 W HN 0.158 nan 8.180 nan 0.000 0.564 62 Y N -1.012 119.009 120.300 -0.465 0.000 2.638 62 Y HA 0.608 5.158 4.550 -0.000 0.000 0.339 62 Y C -0.272 175.454 175.900 -0.290 0.000 1.084 62 Y CA -2.136 55.671 58.100 -0.489 0.000 1.068 62 Y CB 0.460 38.382 38.460 -0.897 0.000 1.294 62 Y HN -0.084 nan 8.280 nan 0.000 0.480 63 E N 1.698 121.867 120.200 -0.053 0.000 2.220 63 E HA 0.028 4.378 4.350 -0.000 0.000 0.272 63 E C 0.211 176.834 176.600 0.037 0.000 1.099 63 E CA -0.045 56.324 56.400 -0.051 0.000 0.907 63 E CB 0.762 30.467 29.700 0.008 0.000 1.022 63 E HN 0.822 nan 8.360 nan 0.000 0.428 64 Q N 2.625 122.367 119.800 -0.096 0.000 2.224 64 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 64 Q C 2.061 178.178 176.000 0.195 0.000 0.970 64 Q CA 1.552 57.368 55.803 0.022 0.000 0.865 64 Q CB -0.081 28.564 28.738 -0.155 0.000 0.922 64 Q HN 0.772 nan 8.270 nan 0.000 0.445 65 E N 2.156 122.414 120.200 0.096 0.000 2.072 65 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 65 E C 1.785 178.448 176.600 0.104 0.000 0.985 65 E CA 1.253 57.707 56.400 0.090 0.000 0.801 65 E CB -0.527 29.197 29.700 0.040 0.000 0.750 65 E HN 0.323 nan 8.360 nan 0.000 0.452 66 R N -1.480 119.087 120.500 0.111 0.000 2.070 66 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 66 R C 2.338 178.696 176.300 0.097 0.000 1.137 66 R CA 1.844 57.997 56.100 0.088 0.000 0.945 66 R CB -0.583 29.764 30.300 0.079 0.000 0.845 66 R HN 0.648 nan 8.270 nan 0.000 0.430 67 W N 1.137 122.428 121.300 -0.016 0.000 2.317 67 W HA -0.282 4.378 4.660 -0.000 0.000 0.318 67 W C 2.063 178.562 176.519 -0.032 0.000 1.227 67 W CA 2.660 59.976 57.345 -0.049 0.000 1.269 67 W CB -0.563 28.894 29.460 -0.004 0.000 1.155 67 W HN 0.244 nan 8.180 nan 0.000 0.484 68 A N -0.316 122.546 122.820 0.070 0.000 1.972 68 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 68 A C 1.653 179.120 177.584 -0.194 0.000 1.169 68 A CA 2.255 54.185 52.037 -0.177 0.000 0.635 68 A CB -1.235 17.856 19.000 0.152 0.000 0.810 68 A HN 0.490 nan 8.150 nan 0.000 0.446 69 D N -0.662 119.676 120.400 -0.103 0.000 2.269 69 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 69 D C 1.491 177.681 176.300 -0.183 0.000 0.963 69 D CA 0.764 54.715 54.000 -0.082 0.000 0.864 69 D CB -0.108 40.700 40.800 0.013 0.000 0.936 69 D HN 0.436 nan 8.370 nan 0.000 0.505 70 L N -0.296 120.755 121.223 -0.286 0.000 2.607 70 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 70 L C 0.609 177.257 176.870 -0.369 0.000 1.123 70 L CA -0.204 54.405 54.840 -0.386 0.000 0.890 70 L CB 0.240 42.083 42.059 -0.360 0.000 1.103 70 L HN -0.139 nan 8.230 nan 0.000 0.468 71 S N 0.760 116.221 115.700 -0.398 0.000 2.565 71 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 71 S C 0.415 174.861 174.600 -0.257 0.000 1.326 71 S CA -0.611 57.394 58.200 -0.325 0.000 1.045 71 S CB 1.413 64.340 63.200 -0.455 0.000 0.918 71 S HN 0.262 nan 8.310 nan 0.000 0.505 72 A N 3.248 125.977 122.820 -0.152 0.000 2.286 72 A HA 0.643 4.963 4.320 -0.000 0.000 0.286 72 A C -0.279 177.149 177.584 -0.259 0.000 1.097 72 A CA -0.542 51.287 52.037 -0.347 0.000 0.821 72 A CB 0.399 18.984 19.000 -0.691 0.000 1.076 72 A HN 0.573 nan 8.150 nan 0.000 0.490 73 K N 0.807 120.994 120.400 -0.355 0.000 2.463 73 K HA 0.557 4.877 4.320 -0.000 0.000 0.255 73 K C -0.664 175.896 176.600 -0.068 0.000 0.942 73 K CA -0.325 55.812 56.287 -0.249 0.000 0.814 73 K CB 1.729 33.953 32.500 -0.459 0.000 1.122 73 K HN 0.769 nan 8.250 nan 0.000 0.425 74 A N 3.303 126.126 122.820 0.004 0.000 2.396 74 A HA 0.324 4.644 4.320 -0.000 0.000 0.279 74 A C 0.194 177.874 177.584 0.160 0.000 1.165 74 A CA -0.054 51.985 52.037 0.003 0.000 0.824 74 A CB -0.343 18.641 19.000 -0.026 0.000 1.100 74 A HN 0.834 nan 8.150 nan 0.000 0.516 75 Y N 0.124 120.442 120.300 0.031 0.000 2.425 75 Y HA 0.406 4.956 4.550 -0.000 0.000 0.261 75 Y C -0.041 175.986 175.900 0.212 0.000 1.084 75 Y CA -0.260 57.942 58.100 0.170 0.000 1.248 75 Y CB 0.657 39.240 38.460 0.206 0.000 1.270 75 Y HN 0.456 nan 8.280 nan 0.000 0.524 76 D N 0.900 121.008 120.400 -0.485 0.000 2.696 76 D HA 0.279 4.919 4.640 -0.000 0.000 0.251 76 D C -1.859 174.302 176.300 -0.232 0.000 1.188 76 D CA -0.406 53.454 54.000 -0.234 0.000 0.876 76 D CB 1.412 41.949 40.800 -0.440 0.000 1.334 76 D HN 0.103 nan 8.370 nan 0.000 0.540 77 F N 2.381 122.350 119.950 0.032 0.000 2.449 77 F HA 0.267 4.794 4.527 -0.000 0.000 0.342 77 F C 0.052 176.040 175.800 0.314 0.000 1.127 77 F CA -0.987 57.111 58.000 0.164 0.000 0.975 77 F CB 1.658 40.715 39.000 0.094 0.000 1.146 77 F HN 0.366 nan 8.300 nan 0.000 0.444 78 H N 2.292 121.583 119.070 0.368 0.000 2.762 78 H HA 0.210 4.766 4.556 -0.000 0.000 0.310 78 H C -0.895 174.482 175.328 0.081 0.000 1.004 78 H CA -0.812 55.351 56.048 0.192 0.000 1.267 78 H CB 0.746 30.511 29.762 0.004 0.000 1.437 78 H HN 0.482 nan 8.280 nan 0.000 0.498 79 D N 4.971 125.001 120.400 -0.616 0.000 2.434 79 D HA -0.063 4.577 4.640 -0.000 0.000 0.252 79 D C 0.870 176.631 176.300 -0.898 0.000 1.185 79 D CA 0.092 53.287 54.000 -1.341 0.000 0.886 79 D CB 0.791 40.699 40.800 -1.486 0.000 1.148 79 D HN 0.610 nan 8.370 nan 0.000 0.483 80 M N 2.334 121.580 119.600 -0.589 0.000 2.506 80 M HA 0.110 4.590 4.480 -0.000 0.000 0.260 80 M C 1.551 177.704 176.300 -0.245 0.000 1.104 80 M CA 0.754 55.895 55.300 -0.266 0.000 1.112 80 M CB -0.696 31.869 32.600 -0.058 0.000 1.401 80 M HN 0.720 nan 8.290 nan 0.000 0.473 81 G N 1.775 110.365 108.800 -0.350 0.000 2.141 81 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 81 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 81 G C 0.001 174.826 174.900 -0.125 0.000 0.982 81 G CA 0.584 45.543 45.100 -0.235 0.000 0.662 81 G HN 0.566 nan 8.290 nan 0.000 0.527 82 D N -1.592 118.754 120.400 -0.091 0.000 2.582 82 D HA 0.443 5.083 4.640 -0.000 0.000 0.246 82 D C 1.573 177.875 176.300 0.003 0.000 1.334 82 D CA 0.607 54.602 54.000 -0.009 0.000 0.805 82 D CB -0.273 40.574 40.800 0.078 0.000 1.087 82 D HN 1.476 nan 8.370 nan 0.000 0.499 83 G N 0.227 109.021 108.800 -0.010 0.000 2.194 83 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 83 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 83 G C 0.314 175.322 174.900 0.180 0.000 0.987 83 G CA 0.278 45.426 45.100 0.080 0.000 0.635 83 G HN 1.001 nan 8.290 nan 0.000 0.520 84 S N -0.940 114.843 115.700 0.137 0.000 2.607 84 S HA 0.848 5.318 4.470 -0.000 0.000 0.303 84 S C -0.871 173.824 174.600 0.158 0.000 1.086 84 S CA -0.617 57.755 58.200 0.287 0.000 0.995 84 S CB 2.072 65.494 63.200 0.370 0.000 1.084 84 S HN 0.667 nan 8.310 nan 0.000 0.507 85 W N 0.487 121.874 121.300 0.145 0.000 2.936 85 W HA 0.572 5.232 4.660 -0.000 0.000 0.338 85 W C -0.831 175.753 176.519 0.109 0.000 1.121 85 W CA -1.066 56.350 57.345 0.118 0.000 1.209 85 W CB 1.175 30.717 29.460 0.137 0.000 1.420 85 W HN 0.460 nan 8.180 nan 0.000 0.516 86 I N 3.741 124.496 120.570 0.307 0.000 2.301 86 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 86 I C -0.245 175.922 176.117 0.083 0.000 1.046 86 I CA -0.802 60.596 61.300 0.163 0.000 1.282 86 I CB -0.045 37.972 38.000 0.028 0.000 1.409 86 I HN 0.054 nan 8.210 nan 0.000 0.484 87 V N 7.898 127.812 119.914 -0.001 0.000 2.459 87 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 87 V C 0.368 176.344 176.094 -0.197 0.000 1.029 87 V CA -0.885 61.252 62.300 -0.271 0.000 0.874 87 V CB 1.976 33.586 31.823 -0.356 0.000 0.985 87 V HN 0.621 nan 8.190 nan 0.000 0.438 88 R N 5.050 125.310 120.500 -0.399 0.000 2.346 88 R HA 0.712 5.052 4.340 -0.000 0.000 0.311 88 R C -1.069 175.061 176.300 -0.284 0.000 0.983 88 R CA -0.493 55.396 56.100 -0.352 0.000 0.880 88 R CB 1.663 31.591 30.300 -0.620 0.000 1.100 88 R HN 0.592 nan 8.270 nan 0.000 0.453 89 I N 1.801 122.423 120.570 0.086 0.000 2.466 89 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 89 I C -0.251 176.006 176.117 0.234 0.000 1.026 89 I CA -0.965 60.417 61.300 0.137 0.000 1.078 89 I CB 2.080 40.156 38.000 0.126 0.000 1.249 89 I HN 0.609 nan 8.210 nan 0.000 0.429 90 A N 6.485 129.383 122.820 0.131 0.000 2.292 90 A HA 0.767 5.087 4.320 -0.000 0.000 0.319 90 A C -1.437 176.046 177.584 -0.167 0.000 1.206 90 A CA -0.247 51.864 52.037 0.124 0.000 0.835 90 A CB 0.464 19.508 19.000 0.074 0.000 1.164 90 A HN 0.636 nan 8.150 nan 0.000 0.505 91 Y N 2.609 123.013 120.300 0.173 0.000 2.409 91 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 91 Y C -2.156 173.814 175.900 0.118 0.000 0.973 91 Y CA -2.531 55.650 58.100 0.134 0.000 1.064 91 Y CB 2.225 40.885 38.460 0.333 0.000 1.207 91 Y HN 0.504 nan 8.280 nan 0.000 0.452 92 P HA -0.012 nan 4.420 nan 0.000 0.276 92 P C 0.471 177.788 177.300 0.028 0.000 1.235 92 P CA -0.224 62.870 63.100 -0.010 0.000 0.772 92 P CB 0.587 32.166 31.700 -0.202 0.000 0.871 93 F N 3.787 123.878 119.950 0.236 0.000 2.161 93 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 93 F C 1.865 177.776 175.800 0.185 0.000 1.089 93 F CA 1.421 59.573 58.000 0.253 0.000 1.282 93 F CB -2.091 37.010 39.000 0.168 0.000 1.010 93 F HN 0.447 nan 8.300 nan 0.000 0.485 94 H N -0.071 118.893 119.070 -0.177 0.000 2.556 94 H HA 0.443 4.999 4.556 -0.000 0.000 0.273 94 H C 1.594 176.853 175.328 -0.116 0.000 1.030 94 H CA 0.575 56.609 56.048 -0.024 0.000 1.156 94 H CB -0.789 28.848 29.762 -0.207 0.000 1.326 94 H HN 0.444 nan 8.280 nan 0.000 0.609 95 A N 0.525 123.019 122.820 -0.545 0.000 2.123 95 A HA 0.173 4.493 4.320 -0.000 0.000 0.214 95 A C 0.145 177.346 177.584 -0.639 0.000 1.152 95 A CA -0.026 51.588 52.037 -0.705 0.000 0.728 95 A CB -0.195 18.259 19.000 -0.911 0.000 0.814 95 A HN 0.196 nan 8.150 nan 0.000 0.464 96 F N -0.124 119.820 119.950 -0.009 0.000 2.492 96 F HA 0.423 4.950 4.527 -0.000 0.000 0.327 96 F C 0.463 176.267 175.800 0.007 0.000 1.079 96 F CA -1.462 56.532 58.000 -0.010 0.000 0.967 96 F CB 0.864 39.844 39.000 -0.034 0.000 1.169 96 F HN 0.155 nan 8.300 nan 0.000 0.472 97 E N 2.007 122.313 120.200 0.176 0.000 2.465 97 E HA -0.017 4.333 4.350 -0.000 0.000 0.260 97 E C -0.536 176.100 176.600 0.059 0.000 0.980 97 E CA -0.265 56.190 56.400 0.092 0.000 0.927 97 E CB 0.433 30.167 29.700 0.056 0.000 0.934 97 E HN 0.611 nan 8.360 nan 0.000 0.459 98 E N 2.764 122.979 120.200 0.025 0.000 2.452 98 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 98 E C 0.233 176.768 176.600 -0.109 0.000 0.987 98 E CA 0.632 57.003 56.400 -0.049 0.000 0.926 98 E CB 0.462 30.129 29.700 -0.055 0.000 0.934 98 E HN 0.724 nan 8.360 nan 0.000 0.452 99 A N 3.814 126.512 122.820 -0.204 0.000 2.745 99 A HA -0.227 4.093 4.320 -0.000 0.000 0.296 99 A C 0.034 177.504 177.584 -0.190 0.000 1.500 99 A CA 0.951 52.820 52.037 -0.280 0.000 0.766 99 A CB -1.633 17.216 19.000 -0.252 0.000 1.030 99 A HN 0.520 nan 8.150 nan 0.000 0.489 100 N N -0.380 118.233 118.700 -0.145 0.000 2.762 100 N HA 0.381 5.121 4.740 -0.000 0.000 0.252 100 N C 0.402 175.862 175.510 -0.083 0.000 1.269 100 N CA -0.251 52.752 53.050 -0.078 0.000 0.799 100 N CB 0.538 39.006 38.487 -0.031 0.000 1.173 100 N HN 0.353 nan 8.380 nan 0.000 0.516 101 L N 4.450 125.638 121.223 -0.058 0.000 2.012 101 L HA 0.183 4.523 4.340 -0.000 0.000 0.210 101 L C -0.965 175.835 176.870 -0.118 0.000 1.073 101 L CA 2.080 56.890 54.840 -0.051 0.000 0.748 101 L CB -0.963 41.153 42.059 0.095 0.000 0.891 101 L HN 0.342 nan 8.230 nan 0.000 0.431 102 P HA -0.128 nan 4.420 nan 0.000 0.216 102 P C 1.652 178.917 177.300 -0.058 0.000 1.153 102 P CA 1.885 64.965 63.100 -0.034 0.000 0.858 102 P CB -0.428 31.312 31.700 0.066 0.000 0.789 103 G N -0.123 108.656 108.800 -0.035 0.000 2.418 103 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 103 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 103 G C 1.460 176.336 174.900 -0.039 0.000 1.158 103 G CA 0.592 45.687 45.100 -0.008 0.000 0.771 103 G HN 0.231 nan 8.290 nan 0.000 0.545 104 L N 0.580 121.708 121.223 -0.158 0.000 2.046 104 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 104 L C 2.671 179.367 176.870 -0.290 0.000 1.077 104 L CA 1.364 55.979 54.840 -0.376 0.000 0.747 104 L CB -0.554 41.168 42.059 -0.562 0.000 0.896 104 L HN 0.212 nan 8.230 nan 0.000 0.432 105 L N -0.410 120.656 121.223 -0.262 0.000 2.131 105 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 105 L C 2.608 179.403 176.870 -0.126 0.000 1.092 105 L CA 1.084 55.772 54.840 -0.253 0.000 0.759 105 L CB -0.939 40.871 42.059 -0.415 0.000 0.903 105 L HN 0.395 nan 8.230 nan 0.000 0.435 106 A N -1.079 121.696 122.820 -0.076 0.000 2.070 106 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 106 A C 2.459 180.048 177.584 0.008 0.000 1.159 106 A CA 1.890 53.920 52.037 -0.010 0.000 0.656 106 A CB -0.279 18.730 19.000 0.015 0.000 0.800 106 A HN 0.379 nan 8.150 nan 0.000 0.453 107 S N -0.287 115.416 115.700 0.006 0.000 2.355 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.216 107 S C 1.551 176.149 174.600 -0.004 0.000 1.037 107 S CA 1.159 59.388 58.200 0.049 0.000 0.955 107 S CB -0.306 63.010 63.200 0.193 0.000 0.877 107 S HN 0.738 nan 8.310 nan 0.000 0.488 108 I N -0.475 120.049 120.570 -0.076 0.000 3.793 108 I HA 0.507 4.677 4.170 -0.000 0.000 0.315 108 I C 0.798 176.938 176.117 0.037 0.000 1.275 108 I CA -0.221 61.066 61.300 -0.021 0.000 1.214 108 I CB -0.090 37.815 38.000 -0.159 0.000 1.018 108 I HN 0.135 nan 8.210 nan 0.000 0.439 109 A N 0.049 122.861 122.820 -0.014 0.000 2.709 109 A HA 0.802 5.122 4.320 -0.000 0.000 0.241 109 A C 0.848 178.521 177.584 0.147 0.000 0.879 109 A CA 0.019 52.108 52.037 0.086 0.000 1.120 109 A CB -0.753 18.364 19.000 0.195 0.000 1.226 109 A HN 0.380 nan 8.150 nan 0.000 0.468 110 G N 0.227 109.036 108.800 0.016 0.000 3.387 110 G HA2 0.217 4.177 3.960 -0.000 0.000 0.195 110 G HA3 0.217 4.177 3.960 -0.000 0.000 0.195 110 G C 0.765 175.707 174.900 0.070 0.000 1.853 110 G CA 0.286 45.425 45.100 0.065 0.000 0.879 110 G HN 0.215 nan 8.290 nan 0.000 0.651 111 N N 1.200 119.917 118.700 0.027 0.000 2.272 111 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 111 N C 2.365 177.864 175.510 -0.018 0.000 1.014 111 N CA 1.343 54.410 53.050 0.029 0.000 0.870 111 N CB -0.461 38.037 38.487 0.019 0.000 0.975 111 N HN 0.611 nan 8.380 nan 0.000 0.433 112 I N -2.530 117.951 120.570 -0.147 0.000 2.335 112 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 112 I C 1.379 177.373 176.117 -0.205 0.000 1.129 112 I CA 1.311 62.454 61.300 -0.262 0.000 1.402 112 I CB -0.733 36.994 38.000 -0.455 0.000 1.069 112 I HN -0.207 nan 8.210 nan 0.000 0.424 113 F N 2.392 122.343 119.950 0.000 0.000 2.408 113 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 113 F C 2.396 178.291 175.800 0.158 0.000 1.090 113 F CA 1.267 59.312 58.000 0.076 0.000 1.427 113 F CB -0.670 38.351 39.000 0.035 0.000 1.070 113 F HN 0.196 nan 8.300 nan 0.000 0.549 114 G N -1.105 107.826 108.800 0.218 0.000 3.277 114 G HA2 0.211 4.171 3.960 -0.000 0.000 0.243 114 G HA3 0.211 4.171 3.960 -0.000 0.000 0.243 114 G C 0.510 175.445 174.900 0.059 0.000 1.107 114 G CA -0.340 44.847 45.100 0.144 0.000 0.771 114 G HN 0.058 nan 8.290 nan 0.000 0.544 115 M N 0.862 120.474 119.600 0.020 0.000 2.238 115 M HA 0.178 4.658 4.480 -0.000 0.000 0.350 115 M C 1.264 177.540 176.300 -0.040 0.000 1.321 115 M CA 0.109 55.386 55.300 -0.039 0.000 1.097 115 M CB 1.312 33.849 32.600 -0.104 0.000 1.713 115 M HN -0.021 nan 8.290 nan 0.000 0.455 116 K N 1.563 121.933 120.400 -0.050 0.000 2.211 116 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 116 K C 1.798 178.340 176.600 -0.097 0.000 1.047 116 K CA 1.308 57.569 56.287 -0.043 0.000 0.935 116 K CB -0.062 32.421 32.500 -0.027 0.000 0.728 116 K HN 0.451 nan 8.250 nan 0.000 0.452 117 R N 0.985 121.362 120.500 -0.205 0.000 2.159 117 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 117 R C 0.393 176.556 176.300 -0.228 0.000 1.131 117 R CA 0.808 56.664 56.100 -0.406 0.000 0.982 117 R CB 0.038 30.071 30.300 -0.445 0.000 0.868 117 R HN 0.100 nan 8.270 nan 0.000 0.453 118 V N -2.016 117.836 119.914 -0.102 0.000 2.513 118 V HA 0.356 4.476 4.120 -0.000 0.000 0.299 118 V C 0.722 176.841 176.094 0.041 0.000 1.035 118 V CA -0.964 61.331 62.300 -0.010 0.000 0.889 118 V CB 2.049 33.880 31.823 0.014 0.000 0.988 118 V HN 0.072 nan 8.190 nan 0.000 0.440 119 K N 3.241 123.684 120.400 0.072 0.000 2.116 119 K HA 0.341 4.661 4.320 -0.000 0.000 0.203 119 K C 0.710 177.358 176.600 0.080 0.000 1.052 119 K CA 1.193 57.516 56.287 0.060 0.000 0.952 119 K CB 0.112 32.647 32.500 0.058 0.000 0.729 119 K HN 1.076 nan 8.250 nan 0.000 0.446 120 G N 0.845 109.751 108.800 0.177 0.000 2.746 120 G HA2 0.516 4.476 3.960 -0.000 0.000 0.297 120 G HA3 0.516 4.476 3.960 -0.000 0.000 0.297 120 G C -2.330 172.819 174.900 0.414 0.000 1.426 120 G CA -0.647 44.654 45.100 0.336 0.000 0.989 120 G HN 0.085 nan 8.290 nan 0.000 0.520 121 L N 1.461 123.047 121.223 0.605 0.000 2.482 121 L HA 0.736 5.076 4.340 -0.000 0.000 0.269 121 L C -0.813 176.320 176.870 0.439 0.000 0.967 121 L CA -0.803 54.277 54.840 0.400 0.000 0.851 121 L CB 1.817 44.011 42.059 0.225 0.000 1.242 121 L HN 0.472 nan 8.230 nan 0.000 0.404 122 R N 4.496 125.257 120.500 0.436 0.000 2.409 122 R HA 0.446 4.786 4.340 -0.000 0.000 0.313 122 R C -1.477 175.070 176.300 0.412 0.000 0.953 122 R CA -0.913 55.417 56.100 0.384 0.000 0.849 122 R CB 1.564 32.026 30.300 0.271 0.000 1.171 122 R HN 0.702 nan 8.270 nan 0.000 0.458 123 L N 4.894 126.364 121.223 0.411 0.000 2.385 123 L HA 0.185 4.525 4.340 -0.000 0.000 0.281 123 L C 0.978 177.884 176.870 0.060 0.000 1.106 123 L CA 0.686 55.581 54.840 0.091 0.000 0.856 123 L CB 0.688 42.812 42.059 0.108 0.000 1.186 123 L HN 0.556 nan 8.230 nan 0.000 0.453 124 E N 2.356 122.557 120.200 0.002 0.000 2.166 124 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 124 E C -0.185 176.486 176.600 0.119 0.000 0.967 124 E CA 0.426 56.877 56.400 0.085 0.000 0.840 124 E CB 0.416 30.194 29.700 0.130 0.000 0.795 124 E HN 0.714 nan 8.360 nan 0.000 0.470 125 D N -0.912 119.511 120.400 0.038 0.000 2.599 125 D HA 0.372 5.012 4.640 -0.000 0.000 0.252 125 D C -1.899 174.393 176.300 -0.013 0.000 1.232 125 D CA -0.695 53.376 54.000 0.118 0.000 0.819 125 D CB 1.683 42.585 40.800 0.170 0.000 1.401 125 D HN -0.150 nan 8.370 nan 0.000 0.429 126 L N 2.928 124.141 121.223 -0.018 0.000 2.491 126 L HA 0.403 4.743 4.340 -0.000 0.000 0.267 126 L C -1.782 174.990 176.870 -0.165 0.000 0.971 126 L CA -0.670 54.081 54.840 -0.148 0.000 0.857 126 L CB 1.202 43.049 42.059 -0.353 0.000 1.226 126 L HN 0.434 nan 8.230 nan 0.000 0.408 127 Y N 5.282 125.548 120.300 -0.058 0.000 2.327 127 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 127 Y C -1.308 174.712 175.900 0.201 0.000 1.035 127 Y CA -0.405 57.703 58.100 0.012 0.000 1.165 127 Y CB 0.722 39.252 38.460 0.117 0.000 1.181 127 Y HN 0.408 nan 8.280 nan 0.000 0.494 128 F N 8.098 127.554 119.950 -0.823 0.000 2.427 128 F HA 0.446 4.973 4.527 -0.000 0.000 0.346 128 F C -2.144 173.088 175.800 -0.946 0.000 1.120 128 F CA -3.525 54.081 58.000 -0.656 0.000 1.033 128 F CB 1.180 39.960 39.000 -0.366 0.000 1.126 128 F HN 0.446 nan 8.300 nan 0.000 0.462 129 P HA 0.047 nan 4.420 nan 0.000 0.272 129 P C 0.777 178.035 177.300 -0.070 0.000 1.240 129 P CA -0.094 62.966 63.100 -0.067 0.000 0.791 129 P CB 1.150 32.956 31.700 0.177 0.000 0.978 130 E N 1.129 121.324 120.200 -0.009 0.000 2.086 130 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 130 E C 1.794 178.243 176.600 -0.252 0.000 1.012 130 E CA 1.907 58.193 56.400 -0.190 0.000 0.812 130 E CB -0.168 29.285 29.700 -0.411 0.000 0.743 130 E HN 0.274 nan 8.360 nan 0.000 0.453 131 K N 0.246 120.494 120.400 -0.254 0.000 2.052 131 K HA -0.216 4.104 4.320 -0.000 0.000 0.215 131 K C 1.991 178.399 176.600 -0.321 0.000 1.053 131 K CA 1.696 57.772 56.287 -0.351 0.000 0.934 131 K CB -0.405 31.734 32.500 -0.603 0.000 0.717 131 K HN 0.126 nan 8.250 nan 0.000 0.450 132 L N 0.372 121.415 121.223 -0.301 0.000 2.109 132 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 132 L C 2.128 178.979 176.870 -0.033 0.000 1.086 132 L CA 0.963 55.628 54.840 -0.291 0.000 0.760 132 L CB -0.423 41.306 42.059 -0.551 0.000 0.910 132 L HN 0.248 nan 8.230 nan 0.000 0.437 133 I N -0.264 120.325 120.570 0.032 0.000 2.248 133 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 133 I C 2.343 178.554 176.117 0.158 0.000 1.107 133 I CA 1.498 62.900 61.300 0.169 0.000 1.373 133 I CB -0.989 37.080 38.000 0.114 0.000 1.055 133 I HN 0.337 nan 8.210 nan 0.000 0.418 134 R N 0.364 120.852 120.500 -0.021 0.000 2.299 134 R HA -0.044 4.296 4.340 -0.000 0.000 0.197 134 R C 1.539 177.792 176.300 -0.079 0.000 0.971 134 R CA 0.199 56.266 56.100 -0.057 0.000 1.030 134 R CB -0.021 30.189 30.300 -0.150 0.000 0.932 134 R HN 0.467 nan 8.270 nan 0.000 0.477 135 E N -0.420 119.701 120.200 -0.132 0.000 2.502 135 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 135 E C -0.479 175.866 176.600 -0.425 0.000 1.062 135 E CA 0.404 56.620 56.400 -0.306 0.000 0.867 135 E CB 0.262 29.690 29.700 -0.453 0.000 0.888 135 E HN 0.072 nan 8.360 nan 0.000 0.510 136 F N -0.489 119.440 119.950 -0.035 0.000 2.541 136 F HA 0.238 4.765 4.527 -0.000 0.000 0.331 136 F C 1.208 177.014 175.800 0.009 0.000 1.057 136 F CA -0.868 57.136 58.000 0.005 0.000 0.975 136 F CB 1.281 40.309 39.000 0.046 0.000 1.246 136 F HN -0.228 nan 8.300 nan 0.000 0.484 137 D N 0.272 120.806 120.400 0.223 0.000 2.388 137 D HA 0.227 4.867 4.640 -0.000 0.000 0.208 137 D C 1.127 177.495 176.300 0.114 0.000 1.035 137 D CA 1.102 55.173 54.000 0.119 0.000 0.875 137 D CB 0.529 41.370 40.800 0.068 0.000 0.984 137 D HN 0.728 nan 8.370 nan 0.000 0.508 138 G N 1.767 110.655 108.800 0.146 0.000 2.750 138 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 138 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 138 G C -2.660 172.274 174.900 0.056 0.000 1.367 138 G CA -0.974 44.178 45.100 0.087 0.000 0.871 138 G HN -0.014 nan 8.290 nan 0.000 0.560 139 P HA 0.409 nan 4.420 nan 0.000 0.268 139 P C 0.755 178.076 177.300 0.035 0.000 1.204 139 P CA 0.913 64.036 63.100 0.039 0.000 0.768 139 P CB 0.933 32.645 31.700 0.019 0.000 0.842 140 A N 2.151 125.011 122.820 0.066 0.000 2.016 140 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 140 A C 1.312 178.784 177.584 -0.187 0.000 1.162 140 A CA 1.295 53.304 52.037 -0.047 0.000 0.662 140 A CB -0.985 17.999 19.000 -0.027 0.000 0.812 140 A HN 0.516 nan 8.150 nan 0.000 0.450 141 F N -1.171 118.755 119.950 -0.039 0.000 2.480 141 F HA 0.422 4.949 4.527 -0.000 0.000 0.280 141 F C 1.746 177.523 175.800 -0.037 0.000 1.002 141 F CA 0.648 58.627 58.000 -0.034 0.000 1.325 141 F CB -0.472 38.505 39.000 -0.039 0.000 1.134 141 F HN 0.427 nan 8.300 nan 0.000 0.646 142 G N 1.326 110.225 108.800 0.165 0.000 2.752 142 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 142 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 142 G C 0.687 175.583 174.900 -0.007 0.000 1.367 142 G CA -0.041 45.075 45.100 0.028 0.000 0.879 142 G HN 0.268 nan 8.290 nan 0.000 0.563 143 I N 0.305 120.741 120.570 -0.223 0.000 2.163 143 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 143 I C 2.690 178.688 176.117 -0.199 0.000 1.085 143 I CA 2.351 63.331 61.300 -0.532 0.000 1.347 143 I CB -0.244 37.268 38.000 -0.813 0.000 1.044 143 I HN 0.819 nan 8.210 nan 0.000 0.408 144 E N 1.159 121.292 120.200 -0.112 0.000 2.051 144 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 144 E C 2.272 178.908 176.600 0.060 0.000 0.991 144 E CA 1.539 57.922 56.400 -0.028 0.000 0.799 144 E CB -0.276 29.403 29.700 -0.036 0.000 0.748 144 E HN 0.499 nan 8.360 nan 0.000 0.449 145 G N 0.693 109.557 108.800 0.107 0.000 2.418 145 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.217 145 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.217 145 G C 1.680 176.763 174.900 0.306 0.000 1.158 145 G CA 0.970 46.208 45.100 0.231 0.000 0.771 145 G HN 0.244 nan 8.290 nan 0.000 0.545 146 V N 0.616 120.699 119.914 0.282 0.000 2.358 146 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 146 V C 2.906 179.168 176.094 0.280 0.000 1.047 146 V CA 1.872 64.340 62.300 0.279 0.000 1.035 146 V CB -0.480 31.573 31.823 0.384 0.000 0.658 146 V HN 0.298 nan 8.190 nan 0.000 0.452 147 R N 0.071 120.744 120.500 0.289 0.000 2.105 147 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 147 R C 2.415 178.810 176.300 0.158 0.000 1.135 147 R CA 1.846 58.085 56.100 0.231 0.000 0.967 147 R CB -0.342 30.069 30.300 0.184 0.000 0.861 147 R HN 0.488 nan 8.270 nan 0.000 0.442 148 K N 1.081 121.566 120.400 0.141 0.000 2.002 148 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 148 K C 2.191 178.867 176.600 0.127 0.000 1.048 148 K CA 1.570 57.927 56.287 0.116 0.000 0.930 148 K CB -0.129 32.434 32.500 0.105 0.000 0.714 148 K HN 0.064 nan 8.250 nan 0.000 0.438 149 M N 0.474 120.170 119.600 0.160 0.000 2.144 149 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 149 M C 1.247 177.624 176.300 0.129 0.000 1.067 149 M CA 1.699 57.088 55.300 0.149 0.000 1.095 149 M CB 0.042 32.732 32.600 0.150 0.000 1.365 149 M HN 0.238 nan 8.290 nan 0.000 0.406 150 L N -0.297 121.009 121.223 0.137 0.000 2.585 150 L HA 0.162 4.502 4.340 -0.000 0.000 0.226 150 L C 0.081 177.008 176.870 0.094 0.000 1.113 150 L CA -0.004 54.906 54.840 0.117 0.000 0.876 150 L CB -0.075 42.062 42.059 0.129 0.000 1.072 150 L HN 0.332 nan 8.230 nan 0.000 0.468 151 E N 1.120 121.377 120.200 0.095 0.000 2.252 151 E HA -0.212 4.138 4.350 -0.000 0.000 0.218 151 E C -0.372 176.273 176.600 0.074 0.000 1.253 151 E CA 0.313 56.759 56.400 0.077 0.000 0.705 151 E CB -1.412 28.324 29.700 0.061 0.000 1.172 151 E HN 0.448 nan 8.360 nan 0.000 0.369 152 I N 0.707 121.333 120.570 0.093 0.000 2.420 152 I HA 0.143 4.313 4.170 -0.000 0.000 0.282 152 I C 1.202 177.380 176.117 0.102 0.000 1.019 152 I CA -0.528 60.826 61.300 0.091 0.000 1.130 152 I CB 1.364 39.424 38.000 0.100 0.000 1.262 152 I HN 0.006 nan 8.210 nan 0.000 0.454 153 K N 3.300 123.745 120.400 0.075 0.000 2.044 153 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 153 K C 0.622 177.263 176.600 0.068 0.000 1.049 153 K CA 1.434 57.760 56.287 0.065 0.000 0.945 153 K CB 0.439 32.966 32.500 0.046 0.000 0.724 153 K HN 0.609 nan 8.250 nan 0.000 0.440 154 D N -0.837 119.601 120.400 0.064 0.000 2.409 154 D HA 0.000 4.640 4.640 -0.000 0.000 0.301 154 D C 0.146 176.485 176.300 0.064 0.000 1.095 154 D CA 0.014 54.047 54.000 0.056 0.000 0.929 154 D CB 0.399 41.219 40.800 0.032 0.000 1.623 154 D HN 0.199 nan 8.370 nan 0.000 0.506 155 R N 1.904 122.438 120.500 0.056 0.000 2.707 155 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 155 R C -2.661 173.681 176.300 0.070 0.000 1.083 155 R CA -1.143 54.983 56.100 0.042 0.000 1.182 155 R CB -0.756 29.555 30.300 0.018 0.000 1.084 155 R HN -0.249 nan 8.270 nan 0.000 0.528 156 P HA 0.019 nan 4.420 nan 0.000 0.269 156 P C -0.488 176.833 177.300 0.035 0.000 1.209 156 P CA 0.092 63.221 63.100 0.048 0.000 0.776 156 P CB 0.415 32.127 31.700 0.019 0.000 0.876 157 I N 2.698 123.251 120.570 -0.028 0.000 2.519 157 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 157 I C 0.026 176.203 176.117 0.101 0.000 1.047 157 I CA -0.198 61.099 61.300 -0.005 0.000 1.381 157 I CB 0.168 38.074 38.000 -0.156 0.000 1.417 157 I HN 0.371 nan 8.210 nan 0.000 0.540 158 Y N 5.300 125.575 120.300 -0.041 0.000 2.406 158 Y HA 0.779 5.329 4.550 -0.000 0.000 0.340 158 Y C -0.393 175.195 175.900 -0.520 0.000 0.975 158 Y CA -0.811 57.192 58.100 -0.162 0.000 1.056 158 Y CB 1.724 40.086 38.460 -0.163 0.000 1.210 158 Y HN 0.592 nan 8.280 nan 0.000 0.448 159 G N 2.770 110.645 108.800 -1.541 0.000 2.687 159 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 159 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 159 G C -2.393 171.662 174.900 -1.408 0.000 1.420 159 G CA -0.935 42.593 45.100 -2.620 0.000 0.796 159 G HN 0.670 nan 8.290 nan 0.000 0.485 160 V N -0.107 119.209 119.914 -0.996 0.000 2.686 160 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 160 V C -0.436 175.563 176.094 -0.159 0.000 1.065 160 V CA -0.737 61.317 62.300 -0.409 0.000 0.894 160 V CB 1.798 33.420 31.823 -0.335 0.000 1.004 160 V HN 0.608 nan 8.190 nan 0.000 0.424 161 V N 6.656 126.555 119.914 -0.025 0.000 2.364 161 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 161 V C -2.211 173.912 176.094 0.048 0.000 1.036 161 V CA -1.947 60.392 62.300 0.064 0.000 0.880 161 V CB 1.596 33.487 31.823 0.114 0.000 0.991 161 V HN 0.744 nan 8.190 nan 0.000 0.460 162 P HA 0.116 nan 4.420 nan 0.000 0.264 162 P C -0.656 176.659 177.300 0.024 0.000 1.183 162 P CA 0.169 63.245 63.100 -0.039 0.000 0.763 162 P CB 0.387 31.956 31.700 -0.218 0.000 0.807 163 K N 3.317 123.716 120.400 -0.002 0.000 2.378 163 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 163 K C -2.391 174.232 176.600 0.039 0.000 0.931 163 K CA -1.960 54.362 56.287 0.058 0.000 0.794 163 K CB 1.204 33.739 32.500 0.059 0.000 1.181 163 K HN 0.331 nan 8.250 nan 0.000 0.425 164 P HA 0.135 nan 4.420 nan 0.000 0.269 164 P C 0.237 177.668 177.300 0.217 0.000 1.215 164 P CA -0.185 62.993 63.100 0.130 0.000 0.780 164 P CB 0.924 32.690 31.700 0.110 0.000 0.898 165 K N 0.267 120.753 120.400 0.144 0.000 2.074 165 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 165 K C 1.123 177.806 176.600 0.139 0.000 1.048 165 K CA 1.589 57.960 56.287 0.140 0.000 0.926 165 K CB -0.440 32.101 32.500 0.069 0.000 0.713 165 K HN 0.535 nan 8.250 nan 0.000 0.444 166 V N -6.024 113.922 119.914 0.054 0.000 3.181 166 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 166 V C 0.278 176.280 176.094 -0.153 0.000 1.214 166 V CA -0.354 61.891 62.300 -0.092 0.000 1.053 166 V CB 1.599 33.415 31.823 -0.011 0.000 1.069 166 V HN 0.361 nan 8.190 nan 0.000 0.441 167 G N 0.381 108.953 108.800 -0.380 0.000 2.168 167 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.197 167 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.197 167 G C -0.437 174.368 174.900 -0.159 0.000 0.997 167 G CA 0.300 45.146 45.100 -0.423 0.000 0.658 167 G HN 2.304 nan 8.290 nan 0.000 0.513 168 Y N 0.984 121.246 120.300 -0.062 0.000 2.509 168 Y HA 0.842 5.392 4.550 -0.000 0.000 0.341 168 Y C 0.387 176.307 175.900 0.033 0.000 1.038 168 Y CA -1.143 56.954 58.100 -0.006 0.000 1.089 168 Y CB 1.165 39.642 38.460 0.028 0.000 1.241 168 Y HN 0.512 nan 8.280 nan 0.000 0.468 169 S N 0.501 116.331 115.700 0.217 0.000 2.693 169 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 169 S C -2.254 172.475 174.600 0.215 0.000 1.192 169 S CA -1.428 56.849 58.200 0.130 0.000 0.994 169 S CB 1.663 64.926 63.200 0.104 0.000 1.012 169 S HN 0.573 nan 8.310 nan 0.000 0.550 170 P HA -0.010 nan 4.420 nan 0.000 0.218 170 P C 0.785 178.195 177.300 0.183 0.000 1.149 170 P CA 1.066 64.265 63.100 0.166 0.000 0.817 170 P CB 0.006 31.739 31.700 0.055 0.000 0.785 171 E N -0.142 120.126 120.200 0.114 0.000 2.072 171 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 171 E C 1.918 178.559 176.600 0.068 0.000 0.982 171 E CA 1.042 57.481 56.400 0.066 0.000 0.803 171 E CB -0.670 29.056 29.700 0.044 0.000 0.755 171 E HN 0.368 nan 8.360 nan 0.000 0.453 172 E N -0.041 120.227 120.200 0.112 0.000 2.077 172 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 172 E C 1.722 178.371 176.600 0.082 0.000 0.989 172 E CA 0.929 57.384 56.400 0.092 0.000 0.800 172 E CB -0.212 29.564 29.700 0.126 0.000 0.746 172 E HN 0.201 nan 8.360 nan 0.000 0.452 173 F N 2.176 122.128 119.950 0.003 0.000 2.126 173 F HA -0.217 4.310 4.527 0.000 0.000 0.299 173 F C 2.187 177.932 175.800 -0.092 0.000 1.096 173 F CA 1.869 59.830 58.000 -0.066 0.000 1.255 173 F CB -0.203 38.835 39.000 0.062 0.000 0.997 173 F HN -0.038 nan 8.300 nan 0.000 0.479 174 E N 0.429 120.512 120.200 -0.194 0.000 2.070 174 E HA -0.346 4.004 4.350 -0.000 0.000 0.197 174 E C 2.374 178.815 176.600 -0.266 0.000 1.004 174 E CA 1.906 58.120 56.400 -0.309 0.000 0.805 174 E CB -0.333 29.280 29.700 -0.145 0.000 0.744 174 E HN 0.509 nan 8.360 nan 0.000 0.451 175 K N 0.182 120.488 120.400 -0.157 0.000 2.057 175 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 175 K C 2.358 178.896 176.600 -0.103 0.000 1.050 175 K CA 1.175 57.407 56.287 -0.091 0.000 0.935 175 K CB -0.208 32.258 32.500 -0.056 0.000 0.715 175 K HN 0.170 nan 8.250 nan 0.000 0.439 176 L N 0.997 122.115 121.223 -0.174 0.000 2.017 176 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 176 L C 2.250 178.961 176.870 -0.265 0.000 1.073 176 L CA 2.116 56.842 54.840 -0.190 0.000 0.745 176 L CB -0.637 41.309 42.059 -0.188 0.000 0.894 176 L HN 0.242 nan 8.230 nan 0.000 0.432 177 A N -1.474 121.067 122.820 -0.464 0.000 1.933 177 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 177 A C 2.270 179.681 177.584 -0.289 0.000 1.175 177 A CA 1.743 53.476 52.037 -0.507 0.000 0.628 177 A CB -1.162 17.271 19.000 -0.944 0.000 0.814 177 A HN 0.662 nan 8.150 nan 0.000 0.444 178 Y N 1.250 121.355 120.300 -0.325 0.000 2.145 178 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 178 Y C 1.851 177.646 175.900 -0.175 0.000 1.145 178 Y CA 1.992 59.957 58.100 -0.224 0.000 1.148 178 Y CB -0.230 38.116 38.460 -0.190 0.000 0.981 178 Y HN 0.350 nan 8.280 nan 0.000 0.507 179 D N 0.164 120.430 120.400 -0.223 0.000 2.117 179 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 179 D C 2.384 178.531 176.300 -0.254 0.000 0.987 179 D CA 1.529 55.375 54.000 -0.257 0.000 0.829 179 D CB -0.450 40.279 40.800 -0.118 0.000 0.961 179 D HN 0.397 nan 8.370 nan 0.000 0.460 180 L N 0.314 121.403 121.223 -0.225 0.000 1.994 180 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 180 L C 2.607 179.337 176.870 -0.234 0.000 1.071 180 L CA 0.788 55.503 54.840 -0.209 0.000 0.745 180 L CB -0.385 41.543 42.059 -0.219 0.000 0.892 180 L HN 0.030 nan 8.230 nan 0.000 0.431 181 L N -1.118 119.946 121.223 -0.266 0.000 2.131 181 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 181 L C 2.627 179.354 176.870 -0.238 0.000 1.092 181 L CA 0.863 55.557 54.840 -0.243 0.000 0.759 181 L CB -0.462 41.467 42.059 -0.216 0.000 0.903 181 L HN 0.202 nan 8.230 nan 0.000 0.435 182 S N -0.316 115.182 115.700 -0.336 0.000 2.423 182 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 182 S C 1.357 175.834 174.600 -0.206 0.000 1.014 182 S CA 0.881 58.881 58.200 -0.333 0.000 0.965 182 S CB -0.157 62.716 63.200 -0.546 0.000 0.785 182 S HN 0.451 nan 8.310 nan 0.000 0.495 183 N N -0.132 118.462 118.700 -0.178 0.000 2.275 183 N HA 0.235 4.975 4.740 -0.000 0.000 0.236 183 N C 0.884 176.359 175.510 -0.058 0.000 1.154 183 N CA 0.616 53.598 53.050 -0.114 0.000 0.866 183 N CB 1.315 39.732 38.487 -0.115 0.000 1.093 183 N HN 0.490 nan 8.380 nan 0.000 0.515 184 G N 0.210 108.979 108.800 -0.052 0.000 2.336 184 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.194 184 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.194 184 G C 0.232 175.170 174.900 0.063 0.000 0.999 184 G CA -0.086 45.025 45.100 0.018 0.000 0.669 184 G HN 0.460 nan 8.290 nan 0.000 0.482 185 A N 0.851 123.630 122.820 -0.067 0.000 2.488 185 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 185 A C 1.104 178.481 177.584 -0.344 0.000 1.083 185 A CA 0.932 52.718 52.037 -0.420 0.000 0.768 185 A CB 0.238 18.903 19.000 -0.557 0.000 1.017 185 A HN 0.217 nan 8.150 nan 0.000 0.496 186 D N 0.064 120.226 120.400 -0.398 0.000 2.289 186 D HA 0.109 4.749 4.640 -0.000 0.000 0.207 186 D C -0.095 176.106 176.300 -0.165 0.000 0.966 186 D CA 1.652 55.542 54.000 -0.182 0.000 0.868 186 D CB 0.051 40.826 40.800 -0.042 0.000 0.943 186 D HN 0.728 nan 8.370 nan 0.000 0.514 187 Y N -1.902 118.138 120.300 -0.433 0.000 2.624 187 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 187 Y C -0.897 174.720 175.900 -0.471 0.000 1.155 187 Y CA -1.451 56.351 58.100 -0.497 0.000 1.046 187 Y CB 0.622 38.559 38.460 -0.872 0.000 1.316 187 Y HN -0.402 nan 8.280 nan 0.000 0.457 191 D N 1.165 121.607 120.400 0.069 0.000 2.400 191 D HA -0.018 4.622 4.640 -0.000 0.000 0.238 191 D C 1.535 177.775 176.300 -0.101 0.000 1.157 191 D CA 0.060 54.068 54.000 0.013 0.000 0.889 191 D CB 1.026 41.852 40.800 0.042 0.000 1.199 191 D HN 0.388 nan 8.370 nan 0.000 0.436 192 E N 2.294 122.332 120.200 -0.270 0.000 2.267 192 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 192 E C 0.663 177.135 176.600 -0.214 0.000 0.998 192 E CA 1.068 57.210 56.400 -0.429 0.000 0.830 192 E CB -0.301 28.847 29.700 -0.920 0.000 0.751 192 E HN 0.499 nan 8.360 nan 0.000 0.491 193 N N 0.853 119.475 118.700 -0.130 0.000 2.236 193 N HA 0.009 4.749 4.740 -0.000 0.000 0.196 193 N C 0.242 175.716 175.510 -0.059 0.000 1.114 193 N CA -0.303 52.701 53.050 -0.077 0.000 0.859 193 N CB -0.198 38.262 38.487 -0.045 0.000 0.982 193 N HN 0.097 nan 8.380 nan 0.000 0.493 194 L N 2.259 123.443 121.223 -0.064 0.000 2.283 194 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 194 L C 0.827 177.660 176.870 -0.063 0.000 1.073 194 L CA 0.154 54.946 54.840 -0.080 0.000 0.822 194 L CB 0.593 42.604 42.059 -0.081 0.000 1.186 194 L HN 0.306 nan 8.230 nan 0.000 0.436 195 T N -0.161 114.341 114.554 -0.086 0.000 2.312 195 T HA 0.279 4.629 4.350 -0.000 0.000 0.175 195 T C 0.429 175.111 174.700 -0.029 0.000 0.727 195 T CA 0.224 62.298 62.100 -0.043 0.000 1.333 195 T CB 0.177 69.006 68.868 -0.066 0.000 2.928 195 T HN 0.318 nan 8.240 nan 0.000 0.403 196 S N 3.084 118.737 115.700 -0.079 0.000 2.399 196 S HA 0.464 4.934 4.470 -0.000 0.000 0.198 196 S C -2.697 171.800 174.600 -0.172 0.000 1.294 196 S CA -1.225 56.928 58.200 -0.078 0.000 1.237 196 S CB 0.047 63.255 63.200 0.013 0.000 1.286 196 S HN 0.524 nan 8.310 nan 0.000 0.404 197 P HA 0.218 nan 4.420 nan 0.000 0.279 197 P C 1.565 178.568 177.300 -0.494 0.000 1.276 197 P CA -0.729 62.099 63.100 -0.454 0.000 0.801 197 P CB 0.297 31.486 31.700 -0.851 0.000 1.127 198 W N 1.567 122.718 121.300 -0.248 0.000 2.331 198 W HA -0.240 4.420 4.660 -0.000 0.000 0.291 198 W C 1.294 177.754 176.519 -0.099 0.000 1.214 198 W CA 1.287 58.568 57.345 -0.106 0.000 1.228 198 W CB -1.950 27.518 29.460 0.014 0.000 1.135 198 W HN 0.397 nan 8.180 nan 0.000 0.537 199 Y N -0.071 119.643 120.300 -0.976 0.000 2.511 199 Y HA 0.360 4.910 4.550 -0.000 0.000 0.279 199 Y C 0.632 176.258 175.900 -0.456 0.000 1.157 199 Y CA 0.444 57.968 58.100 -0.960 0.000 1.300 199 Y CB -0.871 36.675 38.460 -1.523 0.000 1.052 199 Y HN -0.117 nan 8.280 nan 0.000 0.529 200 N N 1.305 119.618 118.700 -0.645 0.000 2.976 200 N HA 0.090 4.830 4.740 -0.000 0.000 0.220 200 N C -1.487 173.836 175.510 -0.312 0.000 1.428 200 N CA -0.236 52.572 53.050 -0.403 0.000 0.748 200 N CB 0.674 38.889 38.487 -0.453 0.000 1.484 200 N HN 0.072 nan 8.380 nan 0.000 0.578 201 R N 1.577 121.979 120.500 -0.163 0.000 2.491 201 R HA 0.097 4.437 4.340 -0.000 0.000 0.283 201 R C 1.328 177.640 176.300 0.020 0.000 1.072 201 R CA -0.332 55.736 56.100 -0.053 0.000 1.048 201 R CB 0.204 30.505 30.300 0.002 0.000 0.983 201 R HN 0.466 nan 8.270 nan 0.000 0.450 202 F N 2.568 122.491 119.950 -0.044 0.000 2.065 202 F HA -0.287 4.240 4.527 0.000 0.000 0.298 202 F C 2.203 178.059 175.800 0.092 0.000 1.112 202 F CA 2.136 60.160 58.000 0.041 0.000 1.212 202 F CB 0.077 39.091 39.000 0.024 0.000 0.975 202 F HN 0.676 nan 8.300 nan 0.000 0.476 203 E N -0.167 120.210 120.200 0.296 0.000 2.153 203 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 203 E C 2.053 178.672 176.600 0.031 0.000 0.988 203 E CA 1.576 58.084 56.400 0.180 0.000 0.811 203 E CB -0.121 29.683 29.700 0.173 0.000 0.746 203 E HN 0.617 nan 8.360 nan 0.000 0.466 204 E N -0.049 120.156 120.200 0.007 0.000 2.047 204 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 204 E C 2.243 178.792 176.600 -0.084 0.000 0.987 204 E CA 1.290 57.674 56.400 -0.027 0.000 0.799 204 E CB -0.088 29.605 29.700 -0.013 0.000 0.752 204 E HN 0.265 nan 8.360 nan 0.000 0.449 205 R N 0.743 121.158 120.500 -0.141 0.000 2.189 205 R HA 0.089 4.429 4.340 -0.000 0.000 0.218 205 R C 2.133 178.137 176.300 -0.493 0.000 1.074 205 R CA 1.045 57.000 56.100 -0.241 0.000 0.991 205 R CB -0.188 29.920 30.300 -0.320 0.000 0.883 205 R HN 0.048 nan 8.270 nan 0.000 0.457 206 A N 1.546 124.138 122.820 -0.380 0.000 1.898 206 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 206 A C 1.990 179.469 177.584 -0.175 0.000 1.181 206 A CA 1.555 53.427 52.037 -0.275 0.000 0.620 206 A CB -0.392 18.599 19.000 -0.014 0.000 0.819 206 A HN 0.428 nan 8.150 nan 0.000 0.442 207 E N -0.059 120.075 120.200 -0.110 0.000 2.051 207 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 207 E C 1.777 178.312 176.600 -0.108 0.000 0.991 207 E CA 1.315 57.672 56.400 -0.071 0.000 0.799 207 E CB -0.284 29.391 29.700 -0.041 0.000 0.748 207 E HN 0.663 nan 8.360 nan 0.000 0.449 208 I N -0.148 120.337 120.570 -0.143 0.000 2.226 208 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 208 I C 2.027 178.015 176.117 -0.215 0.000 1.100 208 I CA 0.731 61.941 61.300 -0.150 0.000 1.374 208 I CB -0.149 37.790 38.000 -0.103 0.000 1.057 208 I HN 0.238 nan 8.210 nan 0.000 0.413 209 M N 0.060 119.458 119.600 -0.337 0.000 2.200 209 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 209 M C 2.599 178.801 176.300 -0.164 0.000 1.066 209 M CA 1.537 56.613 55.300 -0.372 0.000 1.127 209 M CB -1.297 30.825 32.600 -0.797 0.000 1.379 209 M HN 0.258 nan 8.290 nan 0.000 0.420 210 A N 0.994 123.752 122.820 -0.102 0.000 1.883 210 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 210 A C 2.511 180.073 177.584 -0.036 0.000 1.186 210 A CA 3.131 55.154 52.037 -0.023 0.000 0.624 210 A CB -1.055 17.945 19.000 0.000 0.000 0.822 210 A HN 0.485 nan 8.150 nan 0.000 0.444 211 K N -0.100 120.263 120.400 -0.062 0.000 2.097 211 K HA 0.072 4.391 4.320 -0.000 0.000 0.205 211 K C 1.838 178.401 176.600 -0.062 0.000 1.050 211 K CA 1.562 57.813 56.287 -0.060 0.000 0.938 211 K CB -0.910 31.546 32.500 -0.074 0.000 0.718 211 K HN 0.598 nan 8.250 nan 0.000 0.442 212 I N -0.079 120.440 120.570 -0.085 0.000 2.333 212 I HA -0.107 4.063 4.170 -0.000 0.000 0.246 212 I C 2.476 178.580 176.117 -0.021 0.000 1.106 212 I CA 0.839 62.103 61.300 -0.060 0.000 1.411 212 I CB -0.223 37.706 38.000 -0.118 0.000 1.082 212 I HN 0.204 nan 8.210 nan 0.000 0.420 213 I N 1.111 121.660 120.570 -0.036 0.000 2.118 213 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 213 I C 2.168 178.291 176.117 0.010 0.000 1.070 213 I CA 1.616 62.913 61.300 -0.005 0.000 1.327 213 I CB -0.537 37.477 38.000 0.024 0.000 1.034 213 I HN 0.244 nan 8.210 nan 0.000 0.405 214 D N 0.709 121.114 120.400 0.008 0.000 2.133 214 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 214 D C 2.085 178.395 176.300 0.015 0.000 0.997 214 D CA 1.355 55.362 54.000 0.012 0.000 0.840 214 D CB -0.231 40.572 40.800 0.005 0.000 0.947 214 D HN 0.302 nan 8.370 nan 0.000 0.452 215 K N 0.446 120.856 120.400 0.018 0.000 2.057 215 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 215 K C 1.957 178.601 176.600 0.074 0.000 1.050 215 K CA 0.713 57.024 56.287 0.039 0.000 0.935 215 K CB 0.100 32.619 32.500 0.030 0.000 0.715 215 K HN -0.054 nan 8.250 nan 0.000 0.439 216 V N 1.822 121.780 119.914 0.073 0.000 2.453 216 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 216 V C 1.989 178.084 176.094 0.003 0.000 1.048 216 V CA 1.682 63.998 62.300 0.027 0.000 1.049 216 V CB -0.371 31.429 31.823 -0.039 0.000 0.672 216 V HN 0.364 nan 8.190 nan 0.000 0.457 217 E N 0.295 120.500 120.200 0.009 0.000 2.085 217 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 217 E C 2.159 178.767 176.600 0.014 0.000 0.994 217 E CA 1.416 57.823 56.400 0.011 0.000 0.801 217 E CB -0.322 29.390 29.700 0.020 0.000 0.743 217 E HN 0.649 nan 8.360 nan 0.000 0.453 218 N N 0.876 119.587 118.700 0.018 0.000 2.043 218 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 218 N C 1.581 177.101 175.510 0.016 0.000 1.037 218 N CA 1.220 54.280 53.050 0.017 0.000 0.851 218 N CB 0.079 38.577 38.487 0.018 0.000 1.027 218 N HN 0.198 nan 8.380 nan 0.000 0.422 219 E N -1.080 119.134 120.200 0.022 0.000 2.358 219 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 219 E C 1.395 177.996 176.600 0.001 0.000 1.010 219 E CA 1.237 57.648 56.400 0.020 0.000 0.856 219 E CB 0.226 29.952 29.700 0.043 0.000 0.795 219 E HN 0.558 nan 8.360 nan 0.000 0.504 220 T N -4.764 109.786 114.554 -0.006 0.000 2.975 220 T HA 0.272 4.622 4.350 -0.000 0.000 0.261 220 T C 1.612 176.308 174.700 -0.006 0.000 0.984 220 T CA 0.369 62.459 62.100 -0.016 0.000 0.911 220 T CB 0.810 69.657 68.868 -0.036 0.000 1.127 220 T HN 0.172 nan 8.240 nan 0.000 0.514 221 G N 1.492 110.293 108.800 0.002 0.000 2.205 221 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.269 221 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.269 221 G C -0.119 174.787 174.900 0.010 0.000 0.977 221 G CA 0.609 45.714 45.100 0.008 0.000 0.652 221 G HN 0.690 nan 8.290 nan 0.000 0.539 222 E N 0.327 120.529 120.200 0.003 0.000 2.313 222 E HA 0.404 4.754 4.350 -0.000 0.000 0.272 222 E C 0.150 176.758 176.600 0.012 0.000 1.038 222 E CA -0.646 55.757 56.400 0.005 0.000 0.863 222 E CB 0.593 30.287 29.700 -0.010 0.000 1.060 222 E HN -0.030 nan 8.360 nan 0.000 0.402 223 K N 2.657 123.072 120.400 0.025 0.000 2.205 223 K HA 0.313 4.633 4.320 -0.000 0.000 0.279 223 K C -0.307 176.313 176.600 0.034 0.000 1.027 223 K CA -0.391 55.919 56.287 0.039 0.000 0.932 223 K CB 0.914 33.450 32.500 0.059 0.000 1.032 223 K HN 0.258 nan 8.250 nan 0.000 0.466 224 K N 0.791 121.214 120.400 0.038 0.000 2.395 224 K HA 0.544 4.864 4.320 -0.000 0.000 0.247 224 K C -0.039 176.607 176.600 0.076 0.000 0.973 224 K CA -0.687 55.617 56.287 0.028 0.000 0.828 224 K CB 2.204 34.698 32.500 -0.009 0.000 1.272 224 K HN 0.629 nan 8.250 nan 0.000 0.439 225 T N -0.673 113.927 114.554 0.077 0.000 2.754 225 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 225 T C -2.064 172.734 174.700 0.163 0.000 1.205 225 T CA -0.557 61.634 62.100 0.152 0.000 1.009 225 T CB 0.851 69.852 68.868 0.221 0.000 1.368 225 T HN 0.523 nan 8.240 nan 0.000 0.509 226 W N 2.800 124.105 121.300 0.009 0.000 3.036 226 W HA 0.617 5.277 4.660 -0.000 0.000 0.337 226 W C -2.255 174.357 176.519 0.155 0.000 1.055 226 W CA -1.919 55.421 57.345 -0.007 0.000 1.248 226 W CB 0.753 30.237 29.460 0.040 0.000 1.335 226 W HN 0.404 nan 8.180 nan 0.000 0.446 227 F N 5.865 125.604 119.950 -0.352 0.000 2.462 227 F HA 0.513 5.040 4.527 -0.000 0.000 0.354 227 F C 0.887 176.227 175.800 -0.767 0.000 1.192 227 F CA -1.404 56.287 58.000 -0.515 0.000 1.173 227 F CB -0.499 38.187 39.000 -0.523 0.000 1.402 227 F HN 0.442 nan 8.300 nan 0.000 0.595 228 A N 3.128 125.416 122.820 -0.886 0.000 2.302 228 A HA 0.303 4.623 4.320 -0.000 0.000 0.295 228 A C 0.396 177.818 177.584 -0.271 0.000 1.235 228 A CA -0.617 50.721 52.037 -1.165 0.000 0.876 228 A CB -0.035 17.916 19.000 -1.748 0.000 1.133 228 A HN 0.531 nan 8.150 nan 0.000 0.533 229 N N 2.753 121.413 118.700 -0.066 0.000 2.402 229 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 229 N C 0.820 176.376 175.510 0.076 0.000 1.167 229 N CA -0.319 52.743 53.050 0.020 0.000 0.949 229 N CB 0.199 38.687 38.487 0.002 0.000 1.212 229 N HN 0.646 nan 8.380 nan 0.000 0.493 230 I N -0.310 120.226 120.570 -0.057 0.000 3.793 230 I HA 0.178 4.348 4.170 -0.000 0.000 0.315 230 I C 0.028 176.029 176.117 -0.194 0.000 1.275 230 I CA -0.208 60.943 61.300 -0.249 0.000 1.214 230 I CB -0.381 37.476 38.000 -0.238 0.000 1.018 230 I HN 0.085 nan 8.210 nan 0.000 0.439 231 T N 3.592 118.074 114.554 -0.121 0.000 2.800 231 T HA 0.372 4.722 4.350 -0.000 0.000 0.283 231 T C 0.167 174.806 174.700 -0.101 0.000 0.999 231 T CA 0.790 62.828 62.100 -0.103 0.000 1.176 231 T CB 0.078 68.891 68.868 -0.092 0.000 0.973 231 T HN 0.698 nan 8.240 nan 0.000 0.519 232 A N 3.635 126.402 122.820 -0.088 0.000 2.438 232 A HA 0.523 4.843 4.320 -0.000 0.000 0.301 232 A C -1.060 176.493 177.584 -0.052 0.000 1.101 232 A CA -1.040 50.952 52.037 -0.075 0.000 0.621 232 A CB 0.605 19.545 19.000 -0.101 0.000 1.350 232 A HN 0.614 nan 8.150 nan 0.000 0.496 233 D N -0.085 120.292 120.400 -0.039 0.000 2.364 233 D HA 0.156 4.795 4.640 -0.000 0.000 0.236 233 D C 1.488 177.777 176.300 -0.019 0.000 1.221 233 D CA 0.109 54.095 54.000 -0.023 0.000 0.891 233 D CB 0.732 41.522 40.800 -0.017 0.000 1.190 233 D HN 0.555 nan 8.370 nan 0.000 0.449 234 L N 1.772 122.994 121.223 -0.001 0.000 1.990 234 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 234 L C 2.204 179.092 176.870 0.030 0.000 1.072 234 L CA 1.733 56.588 54.840 0.024 0.000 0.755 234 L CB -0.496 41.578 42.059 0.026 0.000 0.889 234 L HN 0.457 nan 8.230 nan 0.000 0.432 235 L N -0.989 120.242 121.223 0.014 0.000 2.046 235 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 235 L C 2.520 179.386 176.870 -0.007 0.000 1.077 235 L CA 1.334 56.184 54.840 0.016 0.000 0.747 235 L CB -0.717 41.346 42.059 0.008 0.000 0.896 235 L HN 0.271 nan 8.230 nan 0.000 0.432 236 E N -0.032 120.148 120.200 -0.033 0.000 2.077 236 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 236 E C 2.286 178.813 176.600 -0.121 0.000 0.989 236 E CA 1.313 57.668 56.400 -0.075 0.000 0.800 236 E CB -0.187 29.464 29.700 -0.082 0.000 0.746 236 E HN 0.361 nan 8.360 nan 0.000 0.452 237 M N 0.159 119.702 119.600 -0.096 0.000 2.080 237 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 237 M C 2.083 178.340 176.300 -0.071 0.000 1.068 237 M CA 1.550 56.783 55.300 -0.111 0.000 1.109 237 M CB -0.388 32.177 32.600 -0.059 0.000 1.342 237 M HN 0.132 nan 8.290 nan 0.000 0.405 238 E N 0.175 120.378 120.200 0.004 0.000 2.070 238 E HA -0.259 4.090 4.350 -0.000 0.000 0.197 238 E C 2.041 178.658 176.600 0.029 0.000 1.004 238 E CA 1.490 57.924 56.400 0.057 0.000 0.805 238 E CB -0.215 29.551 29.700 0.109 0.000 0.744 238 E HN 0.615 nan 8.360 nan 0.000 0.451 239 Q N 0.196 119.985 119.800 -0.018 0.000 2.124 239 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 239 Q C 2.222 178.170 176.000 -0.087 0.000 0.977 239 Q CA 1.099 56.882 55.803 -0.033 0.000 0.850 239 Q CB -0.119 28.595 28.738 -0.040 0.000 0.901 239 Q HN 0.153 nan 8.270 nan 0.000 0.429 240 R N 0.399 120.770 120.500 -0.215 0.000 2.075 240 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 240 R C 2.295 178.505 176.300 -0.150 0.000 1.126 240 R CA 0.945 56.792 56.100 -0.421 0.000 0.963 240 R CB -0.262 29.433 30.300 -1.008 0.000 0.858 240 R HN 0.192 nan 8.270 nan 0.000 0.435 241 L N 0.551 121.715 121.223 -0.097 0.000 2.079 241 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 241 L C 2.566 179.321 176.870 -0.191 0.000 1.081 241 L CA 1.509 56.335 54.840 -0.024 0.000 0.752 241 L CB -0.382 41.755 42.059 0.129 0.000 0.896 241 L HN 0.322 nan 8.230 nan 0.000 0.433 242 E N -0.163 119.935 120.200 -0.169 0.000 2.152 242 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 242 E C 2.235 178.732 176.600 -0.171 0.000 0.983 242 E CA 0.940 57.158 56.400 -0.304 0.000 0.818 242 E CB 0.206 29.856 29.700 -0.084 0.000 0.758 242 E HN 0.262 nan 8.360 nan 0.000 0.467 243 V N 1.405 121.309 119.914 -0.017 0.000 2.343 243 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 243 V C 2.409 178.558 176.094 0.090 0.000 1.051 243 V CA 1.438 63.793 62.300 0.092 0.000 1.036 243 V CB -0.393 31.592 31.823 0.270 0.000 0.654 243 V HN 0.353 nan 8.190 nan 0.000 0.451 244 L N -0.136 121.147 121.223 0.101 0.000 2.017 244 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 244 L C 2.735 179.592 176.870 -0.021 0.000 1.073 244 L CA 1.665 56.557 54.840 0.087 0.000 0.745 244 L CB -0.829 41.282 42.059 0.088 0.000 0.894 244 L HN 0.366 nan 8.230 nan 0.000 0.432 245 A N -0.194 122.512 122.820 -0.189 0.000 1.898 245 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 245 A C 1.900 179.412 177.584 -0.119 0.000 1.181 245 A CA 1.849 53.747 52.037 -0.231 0.000 0.620 245 A CB -0.533 18.077 19.000 -0.650 0.000 0.819 245 A HN 0.343 nan 8.150 nan 0.000 0.442 246 D N -0.012 120.317 120.400 -0.118 0.000 2.182 246 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 246 D C 1.577 177.876 176.300 -0.002 0.000 0.986 246 D CA 1.022 54.996 54.000 -0.042 0.000 0.847 246 D CB -0.231 40.553 40.800 -0.027 0.000 0.942 246 D HN 0.463 nan 8.370 nan 0.000 0.467 247 L N -0.835 120.397 121.223 0.016 0.000 2.591 247 L HA 0.188 4.528 4.340 -0.000 0.000 0.228 247 L C 1.441 178.336 176.870 0.042 0.000 1.133 247 L CA 0.281 55.143 54.840 0.037 0.000 0.880 247 L CB 0.052 42.148 42.059 0.061 0.000 1.033 247 L HN 0.089 nan 8.230 nan 0.000 0.450 248 G N 0.597 109.418 108.800 0.036 0.000 2.153 248 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 248 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 248 G C 0.308 175.249 174.900 0.068 0.000 0.994 248 G CA 0.022 45.150 45.100 0.047 0.000 0.698 248 G HN 0.234 nan 8.290 nan 0.000 0.521 249 L N -1.260 120.015 121.223 0.087 0.000 2.474 249 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 249 L C 1.758 178.681 176.870 0.089 0.000 1.232 249 L CA 0.333 55.251 54.840 0.131 0.000 0.821 249 L CB 0.480 42.665 42.059 0.210 0.000 1.108 249 L HN 0.138 nan 8.230 nan 0.000 0.495 250 K N -1.228 119.234 120.400 0.103 0.000 2.425 250 K HA 0.210 4.530 4.320 -0.000 0.000 0.201 250 K C -0.465 176.026 176.600 -0.181 0.000 1.128 250 K CA -0.085 56.196 56.287 -0.010 0.000 1.000 250 K CB 0.652 33.170 32.500 0.031 0.000 0.961 250 K HN 0.442 nan 8.250 nan 0.000 0.555 251 H N -0.449 118.586 119.070 -0.058 0.000 2.690 251 H HA 0.571 5.127 4.556 -0.000 0.000 0.368 251 H C -1.358 173.879 175.328 -0.151 0.000 1.150 251 H CA -0.688 55.280 56.048 -0.132 0.000 1.174 251 H CB 2.086 31.813 29.762 -0.058 0.000 1.684 251 H HN 0.111 nan 8.280 nan 0.000 0.538 252 A N 3.179 125.967 122.820 -0.053 0.000 2.343 252 A HA 0.511 4.831 4.320 -0.000 0.000 0.316 252 A C -0.753 176.778 177.584 -0.087 0.000 1.104 252 A CA -0.786 51.205 52.037 -0.078 0.000 0.768 252 A CB 0.900 19.869 19.000 -0.053 0.000 1.213 252 A HN 0.724 nan 8.150 nan 0.000 0.456 253 M N 3.609 123.155 119.600 -0.091 0.000 2.300 253 M HA 0.682 5.162 4.480 -0.000 0.000 0.348 253 M C -1.800 174.460 176.300 -0.067 0.000 1.151 253 M CA -0.383 54.889 55.300 -0.047 0.000 1.046 253 M CB 1.174 33.780 32.600 0.010 0.000 1.647 253 M HN 0.396 nan 8.290 nan 0.000 0.451 254 V N 3.438 123.297 119.914 -0.091 0.000 2.709 254 V HA 0.330 4.450 4.120 -0.000 0.000 0.308 254 V C -1.053 174.962 176.094 -0.132 0.000 1.062 254 V CA -0.919 61.312 62.300 -0.115 0.000 0.901 254 V CB 2.098 33.840 31.823 -0.135 0.000 1.003 254 V HN 0.757 nan 8.190 nan 0.000 0.425 255 D N 2.975 123.304 120.400 -0.120 0.000 2.435 255 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 255 D C 1.241 177.443 176.300 -0.164 0.000 1.215 255 D CA 0.034 53.966 54.000 -0.114 0.000 0.947 255 D CB 1.469 42.211 40.800 -0.098 0.000 1.048 255 D HN 0.486 nan 8.370 nan 0.000 0.512 256 V N 0.755 120.505 119.914 -0.274 0.000 2.427 256 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 256 V C 1.852 177.760 176.094 -0.310 0.000 1.051 256 V CA 0.911 62.975 62.300 -0.394 0.000 1.048 256 V CB -0.628 30.704 31.823 -0.818 0.000 0.666 256 V HN 0.284 nan 8.190 nan 0.000 0.456 257 V N 0.415 120.211 119.914 -0.197 0.000 2.379 257 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 257 V C 2.515 178.580 176.094 -0.049 0.000 1.044 257 V CA 2.395 64.667 62.300 -0.046 0.000 1.036 257 V CB -0.507 31.382 31.823 0.110 0.000 0.664 257 V HN 0.446 nan 8.190 nan 0.000 0.453 258 I N -0.056 120.487 120.570 -0.044 0.000 2.252 258 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 258 I C 2.571 178.654 176.117 -0.057 0.000 1.102 258 I CA 1.757 63.039 61.300 -0.031 0.000 1.385 258 I CB -0.548 37.435 38.000 -0.029 0.000 1.064 258 I HN 0.293 nan 8.210 nan 0.000 0.414 259 T N 0.214 114.713 114.554 -0.091 0.000 2.684 259 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 259 T C 0.901 175.553 174.700 -0.080 0.000 1.036 259 T CA 1.325 63.376 62.100 -0.081 0.000 1.148 259 T CB -0.545 68.266 68.868 -0.095 0.000 0.863 259 T HN 0.677 nan 8.240 nan 0.000 0.436 260 G N -0.881 107.821 108.800 -0.163 0.000 2.612 260 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.686 260 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.686 260 G C 0.047 174.848 174.900 -0.165 0.000 1.274 260 G CA -0.301 44.682 45.100 -0.195 0.000 0.849 260 G HN 0.360 nan 8.290 nan 0.000 0.595 261 W N 0.497 121.853 121.300 0.093 0.000 2.467 261 W HA 0.220 4.880 4.660 -0.000 0.000 0.275 261 W C 2.497 179.063 176.519 0.079 0.000 1.239 261 W CA 1.028 58.427 57.345 0.090 0.000 1.266 261 W CB -0.014 29.480 29.460 0.056 0.000 1.112 261 W HN 0.916 nan 8.180 nan 0.000 0.576 262 G N 0.274 109.218 108.800 0.239 0.000 2.422 262 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 262 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 262 G C 1.512 176.489 174.900 0.128 0.000 1.140 262 G CA 1.202 46.397 45.100 0.158 0.000 0.775 262 G HN 0.290 nan 8.290 nan 0.000 0.545 263 A N -0.832 122.061 122.820 0.121 0.000 2.324 263 A HA 0.500 4.820 4.320 -0.000 0.000 0.220 263 A C 1.922 179.604 177.584 0.162 0.000 1.209 263 A CA 0.092 52.211 52.037 0.136 0.000 0.918 263 A CB 0.027 19.090 19.000 0.105 0.000 0.959 263 A HN 0.232 nan 8.150 nan 0.000 0.507 264 L N 0.549 121.853 121.223 0.136 0.000 2.046 264 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 264 L C 2.361 179.313 176.870 0.136 0.000 1.077 264 L CA 2.289 57.195 54.840 0.111 0.000 0.747 264 L CB -0.577 41.552 42.059 0.117 0.000 0.896 264 L HN 0.515 nan 8.230 nan 0.000 0.432 265 R N -2.184 118.427 120.500 0.185 0.000 2.092 265 R HA -0.246 4.094 4.340 -0.000 0.000 0.231 265 R C 2.402 178.781 176.300 0.131 0.000 1.119 265 R CA 1.627 57.825 56.100 0.164 0.000 0.970 265 R CB -0.548 29.856 30.300 0.173 0.000 0.864 265 R HN 0.447 nan 8.270 nan 0.000 0.440 266 Y N 0.985 121.309 120.300 0.040 0.000 2.145 266 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 266 Y C 1.889 177.791 175.900 0.003 0.000 1.145 266 Y CA 1.532 59.640 58.100 0.013 0.000 1.148 266 Y CB -0.177 38.289 38.460 0.010 0.000 0.981 266 Y HN 0.013 nan 8.280 nan 0.000 0.507 267 I N 0.820 121.337 120.570 -0.088 0.000 2.208 267 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 267 I C 2.633 178.652 176.117 -0.163 0.000 1.097 267 I CA 1.561 62.758 61.300 -0.172 0.000 1.363 267 I CB -1.234 36.744 38.000 -0.037 0.000 1.051 267 I HN 0.318 nan 8.210 nan 0.000 0.413 268 R N 1.240 121.693 120.500 -0.077 0.000 2.075 268 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 268 R C 1.620 177.874 176.300 -0.076 0.000 1.126 268 R CA 1.713 57.786 56.100 -0.045 0.000 0.963 268 R CB -0.373 29.940 30.300 0.021 0.000 0.858 268 R HN 0.307 nan 8.270 nan 0.000 0.435 269 D N 0.803 121.136 120.400 -0.111 0.000 2.144 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 269 D C 1.889 178.056 176.300 -0.222 0.000 0.978 269 D CA 0.656 54.580 54.000 -0.127 0.000 0.833 269 D CB -0.174 40.571 40.800 -0.091 0.000 0.961 269 D HN 0.130 nan 8.370 nan 0.000 0.470 270 L N 1.103 122.105 121.223 -0.367 0.000 1.994 270 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 270 L C 2.216 178.903 176.870 -0.306 0.000 1.071 270 L CA 1.668 56.237 54.840 -0.452 0.000 0.745 270 L CB -0.977 40.737 42.059 -0.575 0.000 0.892 270 L HN -0.032 nan 8.230 nan 0.000 0.431 271 A N -0.678 122.068 122.820 -0.124 0.000 1.908 271 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 271 A C 2.444 180.055 177.584 0.045 0.000 1.181 271 A CA 2.099 54.152 52.037 0.026 0.000 0.627 271 A CB -1.184 17.817 19.000 0.002 0.000 0.818 271 A HN 0.554 nan 8.150 nan 0.000 0.445 272 A N -0.066 122.753 122.820 -0.002 0.000 1.877 272 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 272 A C 1.771 179.355 177.584 -0.000 0.000 1.186 272 A CA 1.978 54.036 52.037 0.035 0.000 0.620 272 A CB -0.694 18.306 19.000 0.000 0.000 0.822 272 A HN 0.447 nan 8.150 nan 0.000 0.443 273 D N -1.435 118.901 120.400 -0.107 0.000 2.182 273 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 273 D C 1.230 177.492 176.300 -0.064 0.000 0.986 273 D CA 1.179 55.092 54.000 -0.144 0.000 0.847 273 D CB -0.313 40.315 40.800 -0.287 0.000 0.942 273 D HN 0.572 nan 8.370 nan 0.000 0.467 274 Y N -0.129 120.175 120.300 0.008 0.000 2.546 274 Y HA 0.254 4.804 4.550 -0.000 0.000 0.287 274 Y C 1.741 177.673 175.900 0.053 0.000 1.158 274 Y CA 0.223 58.335 58.100 0.021 0.000 1.307 274 Y CB -0.151 38.313 38.460 0.007 0.000 1.036 274 Y HN -0.018 nan 8.280 nan 0.000 0.532 275 G N 0.972 109.905 108.800 0.221 0.000 2.272 275 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 275 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 275 G C -0.348 174.720 174.900 0.281 0.000 1.067 275 G CA 0.041 45.305 45.100 0.273 0.000 0.902 275 G HN 0.279 nan 8.290 nan 0.000 0.500 276 L N 0.053 121.386 121.223 0.184 0.000 2.322 276 L HA 0.760 5.099 4.340 -0.000 0.000 0.281 276 L C 0.873 177.602 176.870 -0.234 0.000 1.014 276 L CA -0.684 54.123 54.840 -0.055 0.000 0.815 276 L CB 1.857 43.917 42.059 0.000 0.000 1.247 276 L HN 0.345 nan 8.230 nan 0.000 0.421 277 A N 4.496 126.851 122.820 -0.775 0.000 2.371 277 A HA 0.654 4.974 4.320 -0.000 0.000 0.257 277 A C -0.362 176.971 177.584 -0.418 0.000 1.089 277 A CA -0.224 51.319 52.037 -0.824 0.000 0.794 277 A CB 0.171 18.339 19.000 -1.385 0.000 1.029 277 A HN 0.648 nan 8.150 nan 0.000 0.488 278 I N 1.454 121.892 120.570 -0.220 0.000 2.378 278 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 278 I C -0.247 175.777 176.117 -0.154 0.000 0.992 278 I CA -0.351 60.862 61.300 -0.145 0.000 1.154 278 I CB 1.492 39.428 38.000 -0.107 0.000 1.315 278 I HN 0.803 nan 8.210 nan 0.000 0.448 279 H N 4.839 123.730 119.070 -0.298 0.000 2.552 279 H HA 0.560 5.116 4.556 -0.000 0.000 0.311 279 H C 0.018 175.202 175.328 -0.240 0.000 1.071 279 H CA -0.401 55.408 56.048 -0.398 0.000 1.307 279 H CB 1.286 30.588 29.762 -0.767 0.000 1.416 279 H HN 0.684 nan 8.280 nan 0.000 0.464 280 G N 4.725 113.129 108.800 -0.659 0.000 2.347 280 G HA2 0.140 4.100 3.960 -0.000 0.000 0.314 280 G HA3 0.140 4.100 3.960 -0.000 0.000 0.314 280 G C -1.025 173.567 174.900 -0.513 0.000 1.126 280 G CA -0.447 44.352 45.100 -0.503 0.000 0.929 280 G HN 0.736 nan 8.290 nan 0.000 0.441 281 H N 2.467 121.269 119.070 -0.448 0.000 2.473 281 H HA 0.243 4.799 4.556 -0.000 0.000 0.327 281 H C 0.872 175.970 175.328 -0.383 0.000 1.105 281 H CA -0.486 55.278 56.048 -0.473 0.000 1.280 281 H CB 1.443 31.006 29.762 -0.332 0.000 1.450 281 H HN 0.649 nan 8.280 nan 0.000 0.492 282 R N 2.973 123.177 120.500 -0.492 0.000 2.515 282 R HA 0.404 4.744 4.340 -0.000 0.000 0.294 282 R C 0.169 176.495 176.300 0.042 0.000 1.021 282 R CA -0.424 55.538 56.100 -0.231 0.000 1.081 282 R CB 0.105 30.191 30.300 -0.356 0.000 1.263 282 R HN 0.363 nan 8.270 nan 0.000 0.557 283 A N 1.763 124.708 122.820 0.209 0.000 2.598 283 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 283 A C 0.953 178.585 177.584 0.079 0.000 1.032 283 A CA 1.092 53.242 52.037 0.188 0.000 0.760 283 A CB -0.188 18.897 19.000 0.142 0.000 0.946 283 A HN 0.861 nan 8.150 nan 0.000 0.512 284 M N 0.552 120.159 119.600 0.012 0.000 3.011 284 M HA -0.301 4.178 4.480 -0.000 0.000 0.211 284 M C 1.016 177.207 176.300 -0.181 0.000 0.583 284 M CA 2.011 57.286 55.300 -0.041 0.000 0.808 284 M CB -2.090 30.536 32.600 0.043 0.000 2.882 284 M HN 1.287 nan 8.290 nan 0.000 0.294 285 H N -0.167 118.756 119.070 -0.246 0.000 2.390 285 H HA 0.190 4.746 4.556 -0.000 0.000 0.298 285 H C 1.720 176.604 175.328 -0.740 0.000 1.106 285 H CA 2.223 57.907 56.048 -0.607 0.000 1.297 285 H CB -0.711 28.834 29.762 -0.362 0.000 1.375 285 H HN 0.527 nan 8.280 nan 0.000 0.509 286 A N 1.177 123.227 122.820 -1.283 0.000 2.178 286 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 286 A C 2.590 179.927 177.584 -0.412 0.000 1.157 286 A CA 1.071 52.609 52.037 -0.831 0.000 0.689 286 A CB -1.132 17.457 19.000 -0.685 0.000 0.787 286 A HN 0.740 nan 8.150 nan 0.000 0.465 287 A N -0.468 122.147 122.820 -0.342 0.000 2.019 287 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 287 A C 1.602 179.199 177.584 0.022 0.000 1.164 287 A CA 1.615 53.598 52.037 -0.091 0.000 0.644 287 A CB -0.611 18.413 19.000 0.040 0.000 0.805 287 A HN 1.168 nan 8.150 nan 0.000 0.449 288 F N -3.170 116.762 119.950 -0.031 0.000 2.817 288 F HA 0.225 4.752 4.527 -0.000 0.000 0.333 288 F C 1.465 177.260 175.800 -0.008 0.000 1.085 288 F CA 0.591 58.570 58.000 -0.035 0.000 1.170 288 F CB -0.423 38.530 39.000 -0.080 0.000 1.066 288 F HN 0.027 nan 8.300 nan 0.000 0.564 289 T N -2.643 111.790 114.554 -0.202 0.000 3.086 289 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 289 T C 1.698 176.406 174.700 0.014 0.000 1.074 289 T CA 0.308 62.399 62.100 -0.015 0.000 0.988 289 T CB -0.076 68.812 68.868 0.033 0.000 0.988 289 T HN 0.390 nan 8.240 nan 0.000 0.530 290 R N 1.285 121.773 120.500 -0.020 0.000 2.090 290 R HA 0.163 4.503 4.340 -0.000 0.000 0.219 290 R C 0.626 176.949 176.300 0.039 0.000 1.100 290 R CA 0.191 56.291 56.100 -0.000 0.000 0.991 290 R CB -0.061 30.218 30.300 -0.035 0.000 0.893 290 R HN 0.241 nan 8.270 nan 0.000 0.443 291 N N 1.800 120.546 118.700 0.076 0.000 2.416 291 N HA 0.018 4.758 4.740 -0.000 0.000 0.265 291 N C -1.946 173.625 175.510 0.102 0.000 1.195 291 N CA -1.748 51.378 53.050 0.126 0.000 0.943 291 N CB 1.565 40.167 38.487 0.191 0.000 1.115 291 N HN 0.081 nan 8.380 nan 0.000 0.481 292 P HA -0.065 nan 4.420 nan 0.000 0.234 292 P C -0.019 177.151 177.300 -0.218 0.000 1.167 292 P CA 1.082 64.087 63.100 -0.158 0.000 0.763 292 P CB 0.031 31.539 31.700 -0.320 0.000 0.835 293 Y N -2.221 118.180 120.300 0.169 0.000 2.481 293 Y HA 0.277 4.827 4.550 -0.000 0.000 0.247 293 Y C 0.994 177.078 175.900 0.306 0.000 1.151 293 Y CA -0.120 58.107 58.100 0.212 0.000 1.238 293 Y CB 0.321 38.887 38.460 0.176 0.000 1.179 293 Y HN 0.038 nan 8.280 nan 0.000 0.524 294 H N -0.803 118.425 119.070 0.262 0.000 3.137 294 H HA 0.488 5.044 4.556 -0.000 0.000 0.336 294 H C -0.071 175.351 175.328 0.155 0.000 1.055 294 H CA 0.320 56.511 56.048 0.239 0.000 1.349 294 H CB 1.493 31.378 29.762 0.206 0.000 1.939 294 H HN 0.339 nan 8.280 nan 0.000 0.487 295 G N 3.428 112.036 108.800 -0.319 0.000 2.295 295 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.195 295 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.195 295 G C -1.559 173.295 174.900 -0.078 0.000 1.269 295 G CA -0.309 44.579 45.100 -0.353 0.000 1.170 295 G HN 0.537 nan 8.290 nan 0.000 0.511 296 I N 1.099 121.744 120.570 0.126 0.000 2.498 296 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 296 I C 0.658 176.925 176.117 0.250 0.000 1.032 296 I CA -0.688 60.755 61.300 0.237 0.000 1.073 296 I CB 2.027 40.185 38.000 0.263 0.000 1.251 296 I HN 0.620 nan 8.210 nan 0.000 0.426 297 S N 4.444 120.257 115.700 0.187 0.000 2.572 297 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 297 S C 1.042 175.737 174.600 0.158 0.000 1.341 297 S CA -0.422 57.872 58.200 0.156 0.000 1.043 297 S CB 0.717 64.013 63.200 0.160 0.000 0.887 297 S HN 0.643 nan 8.310 nan 0.000 0.516 298 M N 4.969 124.634 119.600 0.109 0.000 2.267 298 M HA 0.007 4.487 4.480 -0.000 0.000 0.263 298 M C 1.234 177.548 176.300 0.023 0.000 1.063 298 M CA 1.552 56.880 55.300 0.047 0.000 1.090 298 M CB -0.961 31.622 32.600 -0.029 0.000 1.392 298 M HN 0.849 nan 8.290 nan 0.000 0.422 299 F N -0.708 119.183 119.950 -0.098 0.000 2.134 299 F HA -0.193 4.333 4.527 -0.000 0.000 0.299 299 F C 1.763 177.458 175.800 -0.175 0.000 1.097 299 F CA 1.681 59.563 58.000 -0.196 0.000 1.264 299 F CB -0.289 38.549 39.000 -0.270 0.000 1.001 299 F HN -0.022 nan 8.300 nan 0.000 0.479 300 V N 0.010 119.979 119.914 0.091 0.000 2.307 300 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 300 V C 2.341 178.342 176.094 -0.155 0.000 1.045 300 V CA 1.495 63.768 62.300 -0.045 0.000 1.024 300 V CB -0.754 31.076 31.823 0.011 0.000 0.651 300 V HN 0.267 nan 8.190 nan 0.000 0.449 301 L N 0.565 121.759 121.223 -0.047 0.000 2.013 301 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 301 L C 2.613 179.408 176.870 -0.126 0.000 1.073 301 L CA 2.453 57.255 54.840 -0.064 0.000 0.753 301 L CB -1.316 40.832 42.059 0.148 0.000 0.890 301 L HN 0.313 nan 8.230 nan 0.000 0.432 302 A N -0.934 121.801 122.820 -0.142 0.000 1.877 302 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 302 A C 2.439 179.864 177.584 -0.265 0.000 1.186 302 A CA 2.094 54.021 52.037 -0.184 0.000 0.620 302 A CB -0.566 18.243 19.000 -0.318 0.000 0.822 302 A HN 0.421 nan 8.150 nan 0.000 0.443 303 K N -0.273 119.880 120.400 -0.412 0.000 2.009 303 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 303 K C 1.947 178.377 176.600 -0.282 0.000 1.049 303 K CA 1.655 57.732 56.287 -0.350 0.000 0.929 303 K CB -0.371 31.870 32.500 -0.431 0.000 0.714 303 K HN 0.465 nan 8.250 nan 0.000 0.440 304 L N 0.004 121.031 121.223 -0.328 0.000 2.046 304 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 304 L C 2.459 179.235 176.870 -0.157 0.000 1.077 304 L CA 1.290 55.941 54.840 -0.315 0.000 0.747 304 L CB -0.580 41.276 42.059 -0.338 0.000 0.896 304 L HN 0.249 nan 8.230 nan 0.000 0.432 305 Y N -0.309 119.998 120.300 0.012 0.000 2.293 305 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 305 Y C 2.771 178.625 175.900 -0.077 0.000 1.137 305 Y CA 0.987 59.080 58.100 -0.012 0.000 1.202 305 Y CB -0.596 37.825 38.460 -0.065 0.000 0.990 305 Y HN 0.109 nan 8.280 nan 0.000 0.537 306 R N 0.437 120.939 120.500 0.003 0.000 2.081 306 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 306 R C 1.988 178.252 176.300 -0.060 0.000 1.131 306 R CA 1.403 57.461 56.100 -0.070 0.000 0.960 306 R CB -0.515 29.675 30.300 -0.183 0.000 0.856 306 R HN 0.339 nan 8.270 nan 0.000 0.436 307 L N 0.496 121.635 121.223 -0.140 0.000 2.046 307 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 307 L C 2.509 179.329 176.870 -0.083 0.000 1.077 307 L CA 1.334 56.009 54.840 -0.275 0.000 0.747 307 L CB -0.374 41.155 42.059 -0.883 0.000 0.896 307 L HN 0.266 nan 8.230 nan 0.000 0.432 308 I N -0.572 120.004 120.570 0.010 0.000 2.226 308 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 308 I C 1.519 177.740 176.117 0.173 0.000 1.100 308 I CA 1.505 62.949 61.300 0.239 0.000 1.374 308 I CB -0.321 37.852 38.000 0.288 0.000 1.057 308 I HN 0.516 nan 8.210 nan 0.000 0.413 309 G N 0.208 109.070 108.800 0.104 0.000 2.174 309 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.140 309 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.140 309 G C 0.058 174.980 174.900 0.036 0.000 1.031 309 G CA -0.743 44.398 45.100 0.069 0.000 0.728 309 G HN 0.041 nan 8.290 nan 0.000 0.496 310 I N 2.088 122.670 120.570 0.019 0.000 2.662 310 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 310 I C 0.984 177.073 176.117 -0.047 0.000 1.161 310 I CA -0.132 61.139 61.300 -0.048 0.000 1.415 310 I CB 0.443 38.377 38.000 -0.110 0.000 1.385 310 I HN 0.130 nan 8.210 nan 0.000 0.552 311 D N 5.007 125.380 120.400 -0.045 0.000 2.234 311 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 311 D C 0.271 176.575 176.300 0.007 0.000 0.962 311 D CA 0.989 54.989 54.000 -0.001 0.000 0.855 311 D CB 0.584 41.397 40.800 0.022 0.000 0.951 311 D HN 0.623 nan 8.370 nan 0.000 0.500 312 Q N 0.220 119.976 119.800 -0.074 0.000 2.315 312 Q HA 0.599 4.939 4.340 -0.000 0.000 0.273 312 Q C -1.467 174.378 176.000 -0.259 0.000 1.053 312 Q CA -0.617 55.138 55.803 -0.080 0.000 0.817 312 Q CB 3.150 31.862 28.738 -0.044 0.000 1.326 312 Q HN -0.066 nan 8.270 nan 0.000 0.423 313 L N 1.148 122.249 121.223 -0.204 0.000 2.464 313 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 313 L C -1.241 175.529 176.870 -0.168 0.000 0.965 313 L CA -0.247 54.451 54.840 -0.236 0.000 0.833 313 L CB 1.825 43.775 42.059 -0.182 0.000 1.296 313 L HN 0.687 nan 8.230 nan 0.000 0.405 314 H N 4.018 122.888 119.070 -0.333 0.000 2.886 314 H HA 0.259 4.815 4.556 -0.000 0.000 0.329 314 H C 0.529 175.706 175.328 -0.252 0.000 1.044 314 H CA 0.664 56.554 56.048 -0.262 0.000 1.456 314 H CB 1.577 31.131 29.762 -0.346 0.000 1.464 314 H HN 0.637 nan 8.280 nan 0.000 0.573 315 V N 0.173 120.018 119.914 -0.115 0.000 3.485 315 V HA 0.469 4.589 4.120 -0.000 0.000 0.280 315 V C 0.828 176.859 176.094 -0.105 0.000 1.495 315 V CA 0.402 62.623 62.300 -0.133 0.000 1.018 315 V CB 0.611 32.358 31.823 -0.125 0.000 0.818 315 V HN 1.027 nan 8.190 nan 0.000 0.436 316 G N 1.082 109.837 108.800 -0.074 0.000 2.381 316 G HA2 0.178 4.138 3.960 -0.000 0.000 0.672 316 G HA3 0.178 4.138 3.960 -0.000 0.000 0.672 316 G C 0.076 174.956 174.900 -0.034 0.000 1.324 316 G CA 0.331 45.408 45.100 -0.038 0.000 0.975 316 G HN 1.131 nan 8.290 nan 0.000 0.593 317 T N -2.408 112.135 114.554 -0.017 0.000 3.129 317 T HA 0.623 4.973 4.350 -0.000 0.000 0.267 317 T C 1.485 176.177 174.700 -0.014 0.000 1.018 317 T CA 1.573 63.660 62.100 -0.022 0.000 0.903 317 T CB 0.332 69.188 68.868 -0.021 0.000 1.067 317 T HN 2.661 nan 8.240 nan 0.000 0.549 318 A N 0.164 122.980 122.820 -0.007 0.000 2.783 318 A HA 0.142 4.462 4.320 -0.000 0.000 0.292 318 A C 1.823 179.418 177.584 0.018 0.000 1.495 318 A CA 1.235 53.276 52.037 0.006 0.000 0.787 318 A CB -2.117 16.884 19.000 0.001 0.000 1.017 318 A HN 2.162 nan 8.150 nan 0.000 0.516 319 G N -2.989 105.822 108.800 0.018 0.000 2.254 319 G HA2 0.130 4.090 3.960 -0.000 0.000 0.225 319 G HA3 0.130 4.090 3.960 -0.000 0.000 0.225 319 G C 1.397 176.306 174.900 0.015 0.000 1.003 319 G CA 1.136 46.250 45.100 0.024 0.000 0.622 319 G HN 2.225 nan 8.290 nan 0.000 0.507 320 A N 0.552 123.372 122.820 -0.000 0.000 2.123 320 A HA 0.645 4.965 4.320 -0.000 0.000 0.214 320 A C 1.671 179.242 177.584 -0.021 0.000 1.152 320 A CA 2.038 54.067 52.037 -0.015 0.000 0.728 320 A CB -0.257 18.719 19.000 -0.040 0.000 0.814 320 A HN 1.754 nan 8.150 nan 0.000 0.464 321 G N -0.707 108.086 108.800 -0.012 0.000 2.938 321 G HA2 0.417 4.377 3.960 -0.000 0.000 0.258 321 G HA3 0.417 4.377 3.960 -0.000 0.000 0.258 321 G C 0.562 175.470 174.900 0.014 0.000 1.356 321 G CA 0.090 45.184 45.100 -0.009 0.000 1.052 321 G HN 0.283 nan 8.290 nan 0.000 0.550 322 K N -1.218 119.193 120.400 0.018 0.000 2.459 322 K HA 0.237 4.557 4.320 -0.000 0.000 0.193 322 K C 0.116 176.734 176.600 0.030 0.000 1.030 322 K CA 0.245 56.549 56.287 0.027 0.000 1.026 322 K CB -0.200 32.317 32.500 0.028 0.000 0.809 322 K HN 0.212 nan 8.250 nan 0.000 0.504 323 L N 1.395 122.638 121.223 0.032 0.000 2.330 323 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 323 L C 0.169 177.061 176.870 0.035 0.000 1.013 323 L CA -1.209 53.653 54.840 0.036 0.000 0.816 323 L CB 1.600 43.691 42.059 0.052 0.000 1.287 323 L HN 0.057 nan 8.230 nan 0.000 0.435 324 E N 1.312 121.531 120.200 0.032 0.000 2.398 324 E HA 0.456 4.806 4.350 -0.000 0.000 0.263 324 E C -0.374 176.252 176.600 0.043 0.000 1.046 324 E CA 0.254 56.674 56.400 0.033 0.000 0.908 324 E CB 1.384 31.098 29.700 0.024 0.000 0.963 324 E HN 0.745 nan 8.360 nan 0.000 0.431 325 G N 1.970 110.794 108.800 0.040 0.000 2.088 325 G HA2 0.296 4.256 3.960 -0.000 0.000 0.222 325 G HA3 0.296 4.256 3.960 -0.000 0.000 0.222 325 G C -0.165 174.760 174.900 0.042 0.000 1.690 325 G CA -0.386 44.737 45.100 0.039 0.000 0.923 325 G HN 0.601 nan 8.290 nan 0.000 0.730 326 G N 0.745 109.577 108.800 0.054 0.000 2.491 326 G HA2 0.413 4.373 3.960 -0.000 0.000 0.242 326 G HA3 0.413 4.373 3.960 -0.000 0.000 0.242 326 G C 1.052 176.005 174.900 0.088 0.000 1.266 326 G CA 0.328 45.476 45.100 0.080 0.000 0.844 326 G HN 0.913 nan 8.290 nan 0.000 0.571 327 K N 0.800 121.261 120.400 0.103 0.000 2.009 327 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 327 K C 1.970 178.653 176.600 0.138 0.000 1.049 327 K CA 1.697 58.045 56.287 0.100 0.000 0.929 327 K CB -0.239 32.323 32.500 0.103 0.000 0.714 327 K HN 0.653 nan 8.250 nan 0.000 0.440 328 W N 2.337 123.651 121.300 0.023 0.000 2.355 328 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 328 W C 1.560 178.109 176.519 0.050 0.000 1.206 328 W CA 1.851 59.221 57.345 0.041 0.000 1.284 328 W CB -0.253 29.232 29.460 0.043 0.000 1.145 328 W HN 0.209 nan 8.180 nan 0.000 0.502 329 D N -0.118 120.358 120.400 0.128 0.000 2.116 329 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 329 D C 2.276 178.497 176.300 -0.132 0.000 0.998 329 D CA 2.226 56.193 54.000 -0.055 0.000 0.836 329 D CB -0.808 40.019 40.800 0.045 0.000 0.951 329 D HN 0.137 nan 8.370 nan 0.000 0.449 330 V N 0.916 120.789 119.914 -0.068 0.000 2.548 330 V HA -0.153 3.966 4.120 -0.000 0.000 0.249 330 V C 2.471 178.498 176.094 -0.111 0.000 1.055 330 V CA 0.757 63.012 62.300 -0.076 0.000 1.065 330 V CB -0.253 31.547 31.823 -0.039 0.000 0.681 330 V HN 0.180 nan 8.190 nan 0.000 0.462 331 I N -0.131 120.359 120.570 -0.134 0.000 2.208 331 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 331 I C 2.714 178.725 176.117 -0.177 0.000 1.097 331 I CA 1.245 62.462 61.300 -0.138 0.000 1.363 331 I CB -0.382 37.541 38.000 -0.128 0.000 1.051 331 I HN 0.315 nan 8.210 nan 0.000 0.413 332 Q N 0.583 120.199 119.800 -0.306 0.000 2.084 332 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 332 Q C 1.944 177.870 176.000 -0.124 0.000 0.978 332 Q CA 1.369 57.044 55.803 -0.214 0.000 0.844 332 Q CB -0.856 27.623 28.738 -0.431 0.000 0.898 332 Q HN 0.536 nan 8.270 nan 0.000 0.426 333 N N 1.093 119.708 118.700 -0.143 0.000 2.061 333 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 333 N C 1.701 177.069 175.510 -0.236 0.000 1.030 333 N CA 1.753 54.677 53.050 -0.211 0.000 0.856 333 N CB -0.480 37.914 38.487 -0.154 0.000 1.023 333 N HN 0.318 nan 8.380 nan 0.000 0.424 334 A N 1.446 124.169 122.820 -0.161 0.000 1.902 334 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 334 A C 2.276 179.775 177.584 -0.142 0.000 1.181 334 A CA 1.202 53.159 52.037 -0.133 0.000 0.623 334 A CB -0.389 18.561 19.000 -0.083 0.000 0.818 334 A HN 0.247 nan 8.150 nan 0.000 0.443 335 R N -1.313 119.122 120.500 -0.108 0.000 2.073 335 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 335 R C 1.911 178.127 176.300 -0.140 0.000 1.134 335 R CA 1.460 57.543 56.100 -0.028 0.000 0.952 335 R CB -0.470 29.937 30.300 0.177 0.000 0.850 335 R HN 0.494 nan 8.270 nan 0.000 0.433 336 I N 0.950 121.297 120.570 -0.371 0.000 2.756 336 I HA -0.145 4.025 4.170 -0.000 0.000 0.262 336 I C 1.723 177.498 176.117 -0.572 0.000 1.225 336 I CA 1.097 62.045 61.300 -0.586 0.000 1.472 336 I CB 0.055 37.379 38.000 -1.127 0.000 1.094 336 I HN 0.120 nan 8.210 nan 0.000 0.454 337 L N -0.768 120.191 121.223 -0.440 0.000 2.209 337 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 337 L C 2.351 178.986 176.870 -0.392 0.000 1.094 337 L CA 0.782 55.386 54.840 -0.394 0.000 0.790 337 L CB -0.305 41.597 42.059 -0.262 0.000 0.932 337 L HN 0.113 nan 8.230 nan 0.000 0.447 338 R N -0.652 119.656 120.500 -0.321 0.000 2.225 338 R HA 0.127 4.467 4.340 -0.000 0.000 0.194 338 R C 0.124 176.280 176.300 -0.240 0.000 0.957 338 R CA 0.037 55.983 56.100 -0.256 0.000 1.042 338 R CB 0.426 30.621 30.300 -0.175 0.000 1.004 338 R HN 0.314 nan 8.270 nan 0.000 0.509 339 E N 0.409 120.473 120.200 -0.226 0.000 2.249 339 E HA 0.152 4.502 4.350 -0.000 0.000 0.280 339 E C 0.096 176.651 176.600 -0.074 0.000 1.016 339 E CA -0.280 56.071 56.400 -0.081 0.000 0.830 339 E CB 1.819 31.571 29.700 0.088 0.000 1.081 339 E HN -0.082 nan 8.360 nan 0.000 0.395 340 S N 1.068 116.786 115.700 0.031 0.000 2.383 340 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 340 S C 0.256 175.008 174.600 0.252 0.000 1.026 340 S CA 0.983 59.249 58.200 0.110 0.000 0.981 340 S CB -0.069 63.171 63.200 0.066 0.000 0.818 340 S HN 0.487 nan 8.310 nan 0.000 0.472 341 H N -0.514 118.638 119.070 0.137 0.000 2.991 341 H HA 0.314 4.870 4.556 -0.000 0.000 0.304 341 H C -1.515 173.927 175.328 0.190 0.000 1.040 341 H CA -0.905 55.223 56.048 0.132 0.000 1.410 341 H CB 0.459 30.238 29.762 0.029 0.000 1.529 341 H HN 0.234 nan 8.280 nan 0.000 0.509 342 Y N 4.450 124.997 120.300 0.411 0.000 2.365 342 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 342 Y C -0.873 175.186 175.900 0.266 0.000 1.016 342 Y CA -0.367 57.910 58.100 0.295 0.000 1.196 342 Y CB 0.264 38.927 38.460 0.339 0.000 1.167 342 Y HN 0.647 nan 8.280 nan 0.000 0.509 343 K N 8.165 128.304 120.400 -0.435 0.000 2.394 343 K HA 0.529 4.849 4.320 -0.000 0.000 0.260 343 K C -3.130 173.104 176.600 -0.609 0.000 0.967 343 K CA -2.046 54.012 56.287 -0.381 0.000 0.855 343 K CB 0.266 32.619 32.500 -0.244 0.000 1.101 343 K HN 0.604 nan 8.250 nan 0.000 0.433 344 P HA 0.139 nan 4.420 nan 0.000 0.270 344 P C -0.869 176.394 177.300 -0.060 0.000 1.223 344 P CA -0.304 62.672 63.100 -0.207 0.000 0.785 344 P CB 0.535 32.274 31.700 0.065 0.000 0.923 345 D N 0.634 121.080 120.400 0.077 0.000 2.400 345 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 345 D C 1.794 178.125 176.300 0.052 0.000 1.157 345 D CA 0.256 54.311 54.000 0.092 0.000 0.889 345 D CB 0.249 41.174 40.800 0.209 0.000 1.199 345 D HN 0.512 nan 8.370 nan 0.000 0.436 346 E N 2.060 122.270 120.200 0.016 0.000 2.130 346 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 346 E C 1.182 177.764 176.600 -0.029 0.000 0.998 346 E CA 1.706 58.100 56.400 -0.010 0.000 0.806 346 E CB -0.873 28.819 29.700 -0.015 0.000 0.738 346 E HN 0.610 nan 8.360 nan 0.000 0.459 347 N N 0.515 119.198 118.700 -0.029 0.000 2.398 347 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 347 N C -0.110 175.326 175.510 -0.123 0.000 1.122 347 N CA 0.618 53.617 53.050 -0.084 0.000 0.866 347 N CB 0.041 38.471 38.487 -0.095 0.000 0.970 347 N HN 0.343 nan 8.380 nan 0.000 0.462 348 D N 1.267 121.654 120.400 -0.021 0.000 2.339 348 D HA 0.031 4.671 4.640 -0.000 0.000 0.256 348 D C 1.064 177.283 176.300 -0.135 0.000 1.214 348 D CA -0.353 53.679 54.000 0.053 0.000 0.877 348 D CB 1.394 42.413 40.800 0.364 0.000 1.111 348 D HN 0.037 nan 8.370 nan 0.000 0.478 349 V N 1.923 121.588 119.914 -0.415 0.000 3.542 349 V HA 0.232 4.352 4.120 -0.000 0.000 0.296 349 V C 0.903 176.612 176.094 -0.642 0.000 1.364 349 V CA 0.121 62.054 62.300 -0.613 0.000 1.118 349 V CB -0.918 30.371 31.823 -0.890 0.000 0.972 349 V HN 0.295 nan 8.190 nan 0.000 0.430 350 F N 0.634 120.416 119.950 -0.280 0.000 2.500 350 F HA 0.434 4.961 4.527 -0.000 0.000 0.285 350 F C 1.311 176.832 175.800 -0.465 0.000 1.088 350 F CA 0.007 57.732 58.000 -0.459 0.000 1.432 350 F CB -0.114 38.425 39.000 -0.768 0.000 1.131 350 F HN 0.287 nan 8.300 nan 0.000 0.582 351 H N -0.313 118.807 119.070 0.083 0.000 2.621 351 H HA 0.642 5.198 4.556 -0.000 0.000 0.360 351 H C -0.667 174.733 175.328 0.121 0.000 1.163 351 H CA -0.918 55.112 56.048 -0.029 0.000 1.194 351 H CB 1.890 31.521 29.762 -0.218 0.000 1.649 351 H HN -0.171 nan 8.280 nan 0.000 0.532 352 L N 0.764 122.181 121.223 0.324 0.000 2.322 352 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 352 L C 0.415 177.516 176.870 0.385 0.000 1.012 352 L CA -0.871 54.128 54.840 0.265 0.000 0.815 352 L CB 1.631 43.803 42.059 0.188 0.000 1.295 352 L HN 0.617 nan 8.230 nan 0.000 0.438 353 E N 1.590 121.944 120.200 0.256 0.000 2.414 353 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 353 E C -0.951 175.876 176.600 0.377 0.000 1.000 353 E CA 0.022 56.598 56.400 0.294 0.000 0.914 353 E CB 0.768 30.586 29.700 0.196 0.000 0.948 353 E HN 0.386 nan 8.360 nan 0.000 0.444 354 Q N 3.467 123.498 119.800 0.384 0.000 2.275 354 Q HA 0.241 4.581 4.340 -0.000 0.000 0.258 354 Q C -1.758 174.200 176.000 -0.071 0.000 0.960 354 Q CA -0.552 55.345 55.803 0.156 0.000 0.801 354 Q CB 1.160 29.904 28.738 0.009 0.000 1.302 354 Q HN 0.322 nan 8.270 nan 0.000 0.433 355 K N 3.204 123.427 120.400 -0.295 0.000 2.174 355 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 355 K C -0.289 176.001 176.600 -0.516 0.000 1.015 355 K CA -0.119 55.846 56.287 -0.537 0.000 0.933 355 K CB 0.689 32.627 32.500 -0.937 0.000 1.025 355 K HN 0.607 nan 8.250 nan 0.000 0.463 356 F N 1.009 120.803 119.950 -0.261 0.000 2.720 356 F HA 0.087 4.614 4.527 -0.000 0.000 0.301 356 F C 0.145 175.991 175.800 0.078 0.000 1.103 356 F CA -0.160 57.810 58.000 -0.049 0.000 1.291 356 F CB 0.034 39.006 39.000 -0.047 0.000 1.086 356 F HN 0.645 nan 8.300 nan 0.000 0.592 357 Y N -0.683 119.685 120.300 0.113 0.000 2.852 357 Y HA -0.492 4.058 4.550 -0.000 0.000 0.469 357 Y C 2.258 178.202 175.900 0.072 0.000 1.168 357 Y CA 1.137 59.274 58.100 0.061 0.000 2.632 357 Y CB -1.902 36.573 38.460 0.026 0.000 1.196 357 Y HN -0.012 nan 8.280 nan 0.000 0.624 358 S N 0.614 116.472 115.700 0.264 0.000 2.524 358 S HA 0.212 4.682 4.470 -0.000 0.000 0.216 358 S C 0.438 175.105 174.600 0.112 0.000 0.987 358 S CA 0.287 58.572 58.200 0.141 0.000 0.909 358 S CB -0.032 63.228 63.200 0.100 0.000 0.781 358 S HN 0.314 nan 8.310 nan 0.000 0.521 359 I N 3.742 124.408 120.570 0.161 0.000 2.752 359 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 359 I C 0.828 176.962 176.117 0.029 0.000 1.180 359 I CA 0.320 61.691 61.300 0.120 0.000 1.404 359 I CB -0.467 37.659 38.000 0.209 0.000 1.389 359 I HN 0.281 nan 8.210 nan 0.000 0.549 360 K N 4.451 124.846 120.400 -0.009 0.000 2.187 360 K HA 0.368 4.688 4.320 -0.000 0.000 0.247 360 K C 0.278 176.803 176.600 -0.126 0.000 1.019 360 K CA -0.467 55.785 56.287 -0.057 0.000 0.893 360 K CB 0.536 33.008 32.500 -0.046 0.000 1.025 360 K HN 0.726 nan 8.250 nan 0.000 0.500 361 A N 0.788 123.513 122.820 -0.158 0.000 2.354 361 A HA 0.482 4.802 4.320 -0.000 0.000 0.269 361 A C -0.333 177.133 177.584 -0.197 0.000 1.109 361 A CA -0.367 51.536 52.037 -0.223 0.000 0.800 361 A CB 0.535 19.393 19.000 -0.236 0.000 1.045 361 A HN 0.692 nan 8.150 nan 0.000 0.489 362 A N 1.411 124.110 122.820 -0.201 0.000 2.303 362 A HA 0.661 4.981 4.320 -0.000 0.000 0.317 362 A C -0.648 176.871 177.584 -0.109 0.000 1.149 362 A CA -0.452 51.508 52.037 -0.128 0.000 0.822 362 A CB 0.198 19.129 19.000 -0.115 0.000 1.131 362 A HN 0.700 nan 8.150 nan 0.000 0.493 363 F N 2.756 122.649 119.950 -0.094 0.000 2.466 363 F HA 0.331 4.858 4.527 -0.000 0.000 0.363 363 F C -1.917 173.816 175.800 -0.112 0.000 1.109 363 F CA -2.018 55.933 58.000 -0.082 0.000 1.161 363 F CB 0.755 39.726 39.000 -0.049 0.000 1.117 363 F HN 0.269 nan 8.300 nan 0.000 0.539 364 P HA 0.095 nan 4.420 nan 0.000 0.268 364 P C -0.697 176.602 177.300 -0.001 0.000 1.204 364 P CA 0.032 63.142 63.100 0.016 0.000 0.768 364 P CB 0.591 32.283 31.700 -0.013 0.000 0.842 365 T N 1.669 116.148 114.554 -0.125 0.000 2.807 365 T HA 0.431 4.781 4.350 -0.000 0.000 0.279 365 T C -0.371 174.168 174.700 -0.267 0.000 0.993 365 T CA -0.433 61.528 62.100 -0.233 0.000 0.970 365 T CB 0.805 69.428 68.868 -0.408 0.000 0.950 365 T HN 0.218 nan 8.240 nan 0.000 0.441 366 S N 2.446 118.039 115.700 -0.179 0.000 2.498 366 S HA 0.742 5.212 4.470 -0.000 0.000 0.317 366 S C -0.729 173.819 174.600 -0.086 0.000 1.090 366 S CA -0.493 57.638 58.200 -0.114 0.000 1.089 366 S CB 0.811 63.971 63.200 -0.066 0.000 0.997 366 S HN 0.706 nan 8.310 nan 0.000 0.470 367 S N 3.131 118.807 115.700 -0.040 0.000 2.537 367 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 367 S C -0.562 174.073 174.600 0.059 0.000 1.148 367 S CA 0.307 58.526 58.200 0.032 0.000 0.868 367 S CB 1.136 64.406 63.200 0.117 0.000 1.115 367 S HN 2.161 nan 8.310 nan 0.000 0.461 368 G N 1.341 110.172 108.800 0.052 0.000 2.949 368 G HA2 0.452 4.412 3.960 -0.000 0.000 0.658 368 G HA3 0.452 4.412 3.960 -0.000 0.000 0.658 368 G C 0.901 175.807 174.900 0.010 0.000 1.194 368 G CA 0.411 45.540 45.100 0.048 0.000 1.204 368 G HN 2.198 nan 8.290 nan 0.000 0.524 369 G N -0.226 108.570 108.800 -0.006 0.000 2.147 369 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.244 369 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.244 369 G C 0.530 175.390 174.900 -0.067 0.000 1.005 369 G CA 0.606 45.690 45.100 -0.027 0.000 0.713 369 G HN 1.454 nan 8.290 nan 0.000 0.515 370 L N 0.487 121.648 121.223 -0.103 0.000 2.350 370 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 370 L C 0.808 177.526 176.870 -0.253 0.000 1.099 370 L CA -0.848 53.875 54.840 -0.194 0.000 0.808 370 L CB 0.993 42.969 42.059 -0.138 0.000 1.149 370 L HN 0.590 nan 8.230 nan 0.000 0.442 371 H N 0.143 119.034 119.070 -0.298 0.000 2.960 371 H HA 0.407 4.963 4.556 -0.000 0.000 0.338 371 H C -2.600 172.613 175.328 -0.192 0.000 1.261 371 H CA -2.059 53.738 56.048 -0.418 0.000 1.136 371 H CB 0.546 29.784 29.762 -0.873 0.000 1.875 371 H HN 0.113 nan 8.280 nan 0.000 0.550 372 P HA -0.100 nan 4.420 nan 0.000 0.217 372 P C 1.400 178.702 177.300 0.004 0.000 1.148 372 P CA 2.470 65.581 63.100 0.019 0.000 0.828 372 P CB -0.133 31.645 31.700 0.130 0.000 0.783 373 G N -0.613 108.261 108.800 0.124 0.000 2.813 373 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 373 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 373 G C 0.832 175.705 174.900 -0.046 0.000 1.150 373 G CA 0.240 45.352 45.100 0.020 0.000 0.785 373 G HN 0.360 nan 8.290 nan 0.000 0.535 374 N N 0.140 118.589 118.700 -0.418 0.000 2.305 374 N HA 0.051 4.791 4.740 -0.000 0.000 0.248 374 N C 1.408 176.792 175.510 -0.210 0.000 1.290 374 N CA -0.199 52.683 53.050 -0.280 0.000 0.873 374 N CB -0.508 37.752 38.487 -0.377 0.000 1.261 374 N HN 0.428 nan 8.380 nan 0.000 0.504 375 I N -2.148 118.316 120.570 -0.176 0.000 2.852 375 I HA 0.044 4.214 4.170 -0.000 0.000 0.264 375 I C 2.053 178.125 176.117 -0.076 0.000 1.179 375 I CA 0.540 61.765 61.300 -0.124 0.000 1.480 375 I CB -0.097 37.824 38.000 -0.131 0.000 1.111 375 I HN 0.002 nan 8.210 nan 0.000 0.441 376 Q N 2.765 122.533 119.800 -0.053 0.000 2.124 376 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 376 Q C -0.626 175.356 176.000 -0.030 0.000 0.977 376 Q CA 1.755 57.535 55.803 -0.038 0.000 0.850 376 Q CB -2.246 26.477 28.738 -0.024 0.000 0.901 376 Q HN 0.333 nan 8.270 nan 0.000 0.429 377 P HA -0.099 nan 4.420 nan 0.000 0.218 377 P C 1.248 178.536 177.300 -0.020 0.000 1.149 377 P CA 1.169 64.258 63.100 -0.019 0.000 0.817 377 P CB -0.025 31.666 31.700 -0.015 0.000 0.785 378 V N -0.186 119.708 119.914 -0.034 0.000 2.307 378 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 378 V C 2.367 178.446 176.094 -0.025 0.000 1.045 378 V CA 1.663 63.944 62.300 -0.032 0.000 1.024 378 V CB -1.113 30.682 31.823 -0.046 0.000 0.651 378 V HN 0.043 nan 8.190 nan 0.000 0.449 379 I N 0.217 120.769 120.570 -0.029 0.000 2.286 379 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 379 I C 2.617 178.725 176.117 -0.014 0.000 1.115 379 I CA 1.921 63.209 61.300 -0.022 0.000 1.392 379 I CB -0.406 37.575 38.000 -0.031 0.000 1.065 379 I HN 0.452 nan 8.210 nan 0.000 0.418 380 E N 1.657 121.848 120.200 -0.015 0.000 2.110 380 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 380 E C 2.213 178.814 176.600 0.002 0.000 0.988 380 E CA 1.384 57.780 56.400 -0.007 0.000 0.804 380 E CB 0.019 29.715 29.700 -0.007 0.000 0.745 380 E HN 0.490 nan 8.360 nan 0.000 0.458 381 A N 0.674 123.495 122.820 0.002 0.000 1.898 381 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 381 A C 2.055 179.639 177.584 0.001 0.000 1.183 381 A CA 0.754 52.796 52.037 0.009 0.000 0.622 381 A CB -0.146 18.860 19.000 0.010 0.000 0.824 381 A HN 0.315 nan 8.150 nan 0.000 0.444 382 L N -1.718 119.502 121.223 -0.006 0.000 2.590 382 L HA 0.349 4.689 4.340 -0.000 0.000 0.227 382 L C 1.262 178.132 176.870 -0.001 0.000 1.099 382 L CA 0.322 55.156 54.840 -0.009 0.000 0.872 382 L CB -0.411 41.639 42.059 -0.014 0.000 1.088 382 L HN 0.614 nan 8.230 nan 0.000 0.479 383 G N 0.896 109.698 108.800 0.002 0.000 2.698 383 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.225 383 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.225 383 G C 0.506 175.417 174.900 0.019 0.000 1.345 383 G CA -0.020 45.084 45.100 0.007 0.000 0.871 383 G HN 0.183 nan 8.290 nan 0.000 0.540 384 T N -3.090 111.481 114.554 0.028 0.000 3.065 384 T HA 0.240 4.590 4.350 -0.000 0.000 0.252 384 T C 0.764 175.530 174.700 0.110 0.000 1.099 384 T CA 1.237 63.366 62.100 0.048 0.000 1.063 384 T CB 0.277 69.166 68.868 0.035 0.000 0.948 384 T HN 0.410 nan 8.240 nan 0.000 0.506 385 D N 2.794 123.259 120.400 0.108 0.000 2.671 385 D HA 0.340 4.980 4.640 -0.000 0.000 0.228 385 D C 0.122 176.621 176.300 0.332 0.000 1.102 385 D CA -0.079 54.036 54.000 0.191 0.000 1.044 385 D CB -0.492 40.304 40.800 -0.007 0.000 1.113 385 D HN 0.720 nan 8.370 nan 0.000 0.480 386 I N -3.277 117.517 120.570 0.373 0.000 3.095 386 I HA 0.554 4.724 4.170 -0.000 0.000 0.310 386 I C -0.822 175.264 176.117 -0.052 0.000 1.196 386 I CA -1.274 60.162 61.300 0.226 0.000 0.985 386 I CB 2.010 40.054 38.000 0.073 0.000 1.250 386 I HN -0.374 nan 8.210 nan 0.000 0.446 387 V N 3.862 123.671 119.914 -0.175 0.000 2.435 387 V HA 0.470 4.590 4.120 -0.000 0.000 0.290 387 V C -0.064 175.994 176.094 -0.060 0.000 1.030 387 V CA -0.453 61.713 62.300 -0.223 0.000 0.881 387 V CB 1.524 33.170 31.823 -0.295 0.000 0.983 387 V HN 0.470 nan 8.190 nan 0.000 0.445 388 L N 4.545 125.784 121.223 0.027 0.000 2.307 388 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 388 L C -0.158 176.789 176.870 0.129 0.000 1.023 388 L CA -0.251 54.622 54.840 0.055 0.000 0.810 388 L CB 1.623 43.717 42.059 0.058 0.000 1.231 388 L HN 0.536 nan 8.230 nan 0.000 0.423 389 Q N 4.020 123.875 119.800 0.091 0.000 2.330 389 Q HA 0.469 4.808 4.340 -0.000 0.000 0.269 389 Q C -1.783 174.258 176.000 0.070 0.000 1.022 389 Q CA -0.770 55.095 55.803 0.103 0.000 0.796 389 Q CB 2.045 30.888 28.738 0.174 0.000 1.271 389 Q HN 0.426 nan 8.270 nan 0.000 0.450 390 L N 3.769 125.034 121.223 0.070 0.000 2.377 390 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 390 L C 0.839 177.725 176.870 0.027 0.000 0.991 390 L CA -0.078 54.791 54.840 0.048 0.000 0.851 390 L CB 1.816 43.920 42.059 0.074 0.000 1.218 390 L HN 0.814 nan 8.230 nan 0.000 0.420 391 G N 1.765 110.574 108.800 0.015 0.000 2.632 391 G HA2 0.084 4.044 3.960 -0.000 0.000 0.220 391 G HA3 0.084 4.044 3.960 -0.000 0.000 0.220 391 G C 1.252 176.163 174.900 0.018 0.000 1.439 391 G CA 0.604 45.716 45.100 0.020 0.000 0.934 391 G HN 0.700 nan 8.290 nan 0.000 0.536 392 G N 0.609 109.417 108.800 0.012 0.000 2.450 392 G HA2 0.073 4.033 3.960 -0.000 0.000 0.220 392 G HA3 0.073 4.033 3.960 -0.000 0.000 0.220 392 G C 1.690 176.573 174.900 -0.027 0.000 1.130 392 G CA 1.358 46.476 45.100 0.030 0.000 0.760 392 G HN 0.717 nan 8.290 nan 0.000 0.557 393 G N -0.561 108.127 108.800 -0.186 0.000 2.586 393 G HA2 0.058 4.018 3.960 -0.000 0.000 0.215 393 G HA3 0.058 4.018 3.960 -0.000 0.000 0.215 393 G C 1.497 176.324 174.900 -0.121 0.000 1.128 393 G CA 1.623 46.460 45.100 -0.438 0.000 0.774 393 G HN 0.421 nan 8.290 nan 0.000 0.543 394 T N 0.068 114.656 114.554 0.057 0.000 3.151 394 T HA 0.114 4.464 4.350 -0.000 0.000 0.239 394 T C 2.106 176.926 174.700 0.200 0.000 0.979 394 T CA -0.070 62.119 62.100 0.149 0.000 1.194 394 T CB -0.051 68.884 68.868 0.113 0.000 0.982 394 T HN 0.058 nan 8.240 nan 0.000 0.428 395 L N 1.422 122.730 121.223 0.141 0.000 2.376 395 L HA 0.215 4.555 4.340 -0.000 0.000 0.219 395 L C 2.332 179.315 176.870 0.188 0.000 1.133 395 L CA 0.988 55.902 54.840 0.123 0.000 0.816 395 L CB -0.290 41.805 42.059 0.059 0.000 0.933 395 L HN 0.372 nan 8.230 nan 0.000 0.449 396 G N -2.921 106.069 108.800 0.316 0.000 3.042 396 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 396 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 396 G C 0.592 175.668 174.900 0.293 0.000 1.166 396 G CA -0.317 44.999 45.100 0.359 0.000 0.767 396 G HN 0.292 nan 8.290 nan 0.000 0.546 397 H N 1.556 120.787 119.070 0.269 0.000 3.064 397 H HA 0.014 4.570 4.556 -0.000 0.000 0.329 397 H C -1.351 173.913 175.328 -0.107 0.000 1.020 397 H CA -0.747 55.319 56.048 0.030 0.000 1.402 397 H CB 1.731 31.564 29.762 0.118 0.000 1.379 397 H HN -0.017 nan 8.280 nan 0.000 0.594 398 P HA -0.099 nan 4.420 nan 0.000 0.219 398 P C 0.404 177.668 177.300 -0.059 0.000 1.146 398 P CA 1.218 64.124 63.100 -0.323 0.000 0.808 398 P CB 0.368 31.793 31.700 -0.457 0.000 0.779 399 D N -1.403 119.134 120.400 0.228 0.000 2.369 399 D HA 0.283 4.923 4.640 -0.000 0.000 0.211 399 D C 1.118 177.503 176.300 0.141 0.000 1.077 399 D CA 0.572 54.694 54.000 0.203 0.000 0.842 399 D CB 0.589 41.527 40.800 0.230 0.000 0.947 399 D HN 0.110 nan 8.370 nan 0.000 0.509 400 G N 1.331 110.230 108.800 0.165 0.000 2.555 400 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 400 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 400 G C -2.391 172.535 174.900 0.043 0.000 1.275 400 G CA -0.912 44.231 45.100 0.072 0.000 0.871 400 G HN -0.202 nan 8.290 nan 0.000 0.603 401 P HA -0.018 nan 4.420 nan 0.000 0.215 401 P C 2.355 179.622 177.300 -0.055 0.000 1.157 401 P CA 2.954 66.051 63.100 -0.004 0.000 0.868 401 P CB -0.010 31.674 31.700 -0.027 0.000 0.788 402 A N 0.207 122.982 122.820 -0.074 0.000 1.892 402 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 402 A C 2.362 179.867 177.584 -0.132 0.000 1.188 402 A CA 2.538 54.516 52.037 -0.098 0.000 0.631 402 A CB -1.722 17.223 19.000 -0.091 0.000 0.822 402 A HN 0.207 nan 8.150 nan 0.000 0.447 403 A N -0.746 121.966 122.820 -0.181 0.000 1.972 403 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 403 A C 2.372 179.619 177.584 -0.562 0.000 1.169 403 A CA 1.849 53.682 52.037 -0.339 0.000 0.635 403 A CB -1.283 17.505 19.000 -0.353 0.000 0.810 403 A HN 0.759 nan 8.150 nan 0.000 0.446 404 G N -0.460 108.085 108.800 -0.425 0.000 2.418 404 G HA2 0.019 3.978 3.960 -0.000 0.000 0.217 404 G HA3 0.019 3.978 3.960 -0.000 0.000 0.217 404 G C 1.720 176.582 174.900 -0.064 0.000 1.158 404 G CA 1.322 46.314 45.100 -0.181 0.000 0.771 404 G HN 0.754 nan 8.290 nan 0.000 0.545 405 A N 0.770 123.569 122.820 -0.035 0.000 1.898 405 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 405 A C 2.439 179.998 177.584 -0.043 0.000 1.181 405 A CA 1.470 53.540 52.037 0.054 0.000 0.620 405 A CB -0.356 18.680 19.000 0.061 0.000 0.819 405 A HN 0.333 nan 8.150 nan 0.000 0.442 406 R N -0.504 119.947 120.500 -0.082 0.000 2.081 406 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 406 R C 2.513 178.767 176.300 -0.076 0.000 1.131 406 R CA 1.226 57.282 56.100 -0.073 0.000 0.960 406 R CB -0.532 29.724 30.300 -0.073 0.000 0.856 406 R HN 0.518 nan 8.270 nan 0.000 0.436 407 A N 0.827 123.592 122.820 -0.092 0.000 1.883 407 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 407 A C 2.400 179.942 177.584 -0.070 0.000 1.186 407 A CA 1.631 53.656 52.037 -0.019 0.000 0.624 407 A CB -0.657 18.391 19.000 0.081 0.000 0.822 407 A HN 0.124 nan 8.150 nan 0.000 0.444 408 V N 0.136 119.943 119.914 -0.179 0.000 2.343 408 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 408 V C 2.728 178.581 176.094 -0.402 0.000 1.051 408 V CA 2.032 64.106 62.300 -0.377 0.000 1.036 408 V CB -0.811 30.526 31.823 -0.810 0.000 0.654 408 V HN 0.446 nan 8.190 nan 0.000 0.451 409 R N -0.107 120.188 120.500 -0.342 0.000 2.092 409 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 409 R C 2.280 178.493 176.300 -0.144 0.000 1.119 409 R CA 1.304 57.275 56.100 -0.215 0.000 0.970 409 R CB -0.566 29.671 30.300 -0.105 0.000 0.864 409 R HN 0.634 nan 8.270 nan 0.000 0.440 410 Q N -0.100 119.640 119.800 -0.100 0.000 2.050 410 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 410 Q C 2.171 178.080 176.000 -0.152 0.000 0.980 410 Q CA 1.776 57.548 55.803 -0.053 0.000 0.840 410 Q CB -0.224 28.518 28.738 0.007 0.000 0.898 410 Q HN 0.339 nan 8.270 nan 0.000 0.424 411 A N 0.851 123.592 122.820 -0.131 0.000 1.908 411 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 411 A C 2.037 179.486 177.584 -0.225 0.000 1.181 411 A CA 1.358 53.302 52.037 -0.155 0.000 0.627 411 A CB -0.716 18.223 19.000 -0.102 0.000 0.818 411 A HN 0.333 nan 8.150 nan 0.000 0.445 412 I N -0.356 120.086 120.570 -0.213 0.000 2.202 412 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 412 I C 1.983 177.974 176.117 -0.209 0.000 1.091 412 I CA 1.438 62.626 61.300 -0.187 0.000 1.368 412 I CB -0.523 37.381 38.000 -0.160 0.000 1.058 412 I HN 0.247 nan 8.210 nan 0.000 0.410 413 D N 1.226 121.485 120.400 -0.235 0.000 2.116 413 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 413 D C 2.244 178.282 176.300 -0.437 0.000 0.998 413 D CA 1.787 55.634 54.000 -0.255 0.000 0.836 413 D CB -0.244 40.449 40.800 -0.178 0.000 0.951 413 D HN 0.368 nan 8.370 nan 0.000 0.449 414 A N 0.657 122.994 122.820 -0.804 0.000 1.908 414 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 414 A C 2.426 179.775 177.584 -0.392 0.000 1.181 414 A CA 1.082 52.560 52.037 -0.931 0.000 0.627 414 A CB -0.698 17.643 19.000 -1.099 0.000 0.818 414 A HN 0.237 nan 8.150 nan 0.000 0.445 415 I N -0.795 119.609 120.570 -0.277 0.000 2.252 415 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 415 I C 2.408 178.454 176.117 -0.120 0.000 1.102 415 I CA 0.947 62.154 61.300 -0.156 0.000 1.385 415 I CB -0.353 37.576 38.000 -0.119 0.000 1.064 415 I HN 0.255 nan 8.210 nan 0.000 0.414 416 M N 0.059 119.583 119.600 -0.126 0.000 2.279 416 M HA -0.200 4.280 4.480 -0.000 0.000 0.264 416 M C 2.016 178.274 176.300 -0.070 0.000 1.062 416 M CA 1.704 56.956 55.300 -0.081 0.000 1.099 416 M CB -0.929 31.628 32.600 -0.071 0.000 1.394 416 M HN 0.380 nan 8.290 nan 0.000 0.426 417 Q N -1.145 118.596 119.800 -0.099 0.000 2.402 417 Q HA 0.180 4.520 4.340 -0.000 0.000 0.206 417 Q C 1.228 177.202 176.000 -0.043 0.000 0.919 417 Q CA 0.639 56.405 55.803 -0.062 0.000 0.923 417 Q CB 0.485 29.185 28.738 -0.062 0.000 1.048 417 Q HN 0.703 nan 8.270 nan 0.000 0.515 418 G N 1.381 110.146 108.800 -0.059 0.000 2.157 418 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.239 418 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.239 418 G C 0.098 174.984 174.900 -0.024 0.000 0.982 418 G CA -0.285 44.795 45.100 -0.034 0.000 0.650 418 G HN 0.264 nan 8.290 nan 0.000 0.527 419 I N 2.023 122.569 120.570 -0.040 0.000 2.352 419 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 419 I C -1.811 174.303 176.117 -0.004 0.000 1.036 419 I CA -2.127 59.176 61.300 0.005 0.000 1.336 419 I CB 1.013 39.049 38.000 0.060 0.000 1.407 419 I HN -0.139 nan 8.210 nan 0.000 0.497 420 P HA -0.009 nan 4.420 nan 0.000 0.266 420 P C 0.878 178.233 177.300 0.091 0.000 1.195 420 P CA -0.269 62.855 63.100 0.041 0.000 0.768 420 P CB 0.650 32.374 31.700 0.040 0.000 0.838 421 L N 2.240 123.525 121.223 0.104 0.000 2.042 421 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 421 L C 1.518 178.508 176.870 0.200 0.000 1.076 421 L CA 2.122 57.060 54.840 0.164 0.000 0.749 421 L CB -1.064 41.131 42.059 0.226 0.000 0.893 421 L HN 0.454 nan 8.230 nan 0.000 0.432 422 D N -0.425 120.092 120.400 0.194 0.000 2.149 422 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 422 D C 2.053 178.433 176.300 0.135 0.000 0.990 422 D CA 0.961 55.062 54.000 0.168 0.000 0.839 422 D CB 0.150 41.037 40.800 0.144 0.000 0.948 422 D HN 0.379 nan 8.370 nan 0.000 0.460 423 E N 0.310 120.591 120.200 0.134 0.000 2.006 423 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 423 E C 2.200 178.902 176.600 0.170 0.000 0.993 423 E CA 0.511 56.987 56.400 0.127 0.000 0.808 423 E CB -1.013 28.759 29.700 0.119 0.000 0.764 423 E HN 0.372 nan 8.360 nan 0.000 0.449 424 Y N 1.766 122.113 120.300 0.077 0.000 2.181 424 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 424 Y C 2.331 178.345 175.900 0.190 0.000 1.179 424 Y CA 1.661 59.827 58.100 0.111 0.000 1.179 424 Y CB -0.416 38.053 38.460 0.016 0.000 0.973 424 Y HN 0.083 nan 8.280 nan 0.000 0.519 425 A N -0.178 122.780 122.820 0.230 0.000 1.972 425 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 425 A C 2.173 179.811 177.584 0.090 0.000 1.169 425 A CA 1.848 53.982 52.037 0.163 0.000 0.635 425 A CB -0.562 18.520 19.000 0.137 0.000 0.810 425 A HN 0.509 nan 8.150 nan 0.000 0.446 426 K N -0.487 119.950 120.400 0.062 0.000 2.160 426 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 426 K C 1.275 177.848 176.600 -0.043 0.000 1.047 426 K CA 1.727 58.022 56.287 0.013 0.000 0.930 426 K CB -0.225 32.284 32.500 0.014 0.000 0.720 426 K HN 0.705 nan 8.250 nan 0.000 0.450 427 T N -2.521 111.977 114.554 -0.094 0.000 3.215 427 T HA 0.170 4.520 4.350 -0.000 0.000 0.271 427 T C -0.524 173.848 174.700 -0.546 0.000 1.012 427 T CA -0.620 61.314 62.100 -0.276 0.000 0.899 427 T CB -0.091 68.570 68.868 -0.345 0.000 1.089 427 T HN 0.044 nan 8.240 nan 0.000 0.552 428 H N -0.033 118.945 119.070 -0.152 0.000 3.177 428 H HA 0.569 5.125 4.556 -0.000 0.000 0.314 428 H C 1.159 176.468 175.328 -0.032 0.000 1.059 428 H CA -0.353 55.629 56.048 -0.109 0.000 1.515 428 H CB 1.380 31.064 29.762 -0.130 0.000 1.672 428 H HN 0.107 nan 8.280 nan 0.000 0.514 429 K N 2.221 122.645 120.400 0.041 0.000 2.020 429 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 429 K C 1.694 178.350 176.600 0.094 0.000 1.050 429 K CA 2.231 58.543 56.287 0.042 0.000 0.929 429 K CB -0.494 32.014 32.500 0.013 0.000 0.714 429 K HN 0.650 nan 8.250 nan 0.000 0.443 430 E N 0.153 120.417 120.200 0.106 0.000 2.058 430 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 430 E C 2.018 178.761 176.600 0.237 0.000 0.997 430 E CA 1.306 57.795 56.400 0.150 0.000 0.801 430 E CB -0.284 29.419 29.700 0.006 0.000 0.746 430 E HN 0.403 nan 8.360 nan 0.000 0.450 431 L N 0.428 121.754 121.223 0.172 0.000 2.093 431 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 431 L C 2.031 178.984 176.870 0.137 0.000 1.085 431 L CA 1.957 56.896 54.840 0.165 0.000 0.755 431 L CB -0.822 41.332 42.059 0.159 0.000 0.904 431 L HN 0.115 nan 8.230 nan 0.000 0.435 432 A N -0.499 122.387 122.820 0.111 0.000 1.902 432 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 432 A C 2.335 179.923 177.584 0.007 0.000 1.181 432 A CA 1.387 53.458 52.037 0.058 0.000 0.623 432 A CB -0.495 18.530 19.000 0.041 0.000 0.818 432 A HN 0.418 nan 8.150 nan 0.000 0.443 433 R N -0.362 120.143 120.500 0.009 0.000 2.096 433 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 433 R C 2.386 178.512 176.300 -0.289 0.000 1.127 433 R CA 1.334 57.359 56.100 -0.126 0.000 0.968 433 R CB -0.955 29.292 30.300 -0.089 0.000 0.861 433 R HN 0.544 nan 8.270 nan 0.000 0.440 434 A N 1.234 123.984 122.820 -0.116 0.000 1.898 434 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 434 A C 2.348 179.918 177.584 -0.024 0.000 1.181 434 A CA 0.942 52.941 52.037 -0.063 0.000 0.620 434 A CB -0.505 18.720 19.000 0.376 0.000 0.819 434 A HN 0.173 nan 8.150 nan 0.000 0.442 435 L N -0.744 120.481 121.223 0.003 0.000 2.131 435 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 435 L C 2.629 179.440 176.870 -0.098 0.000 1.092 435 L CA 1.668 56.484 54.840 -0.040 0.000 0.759 435 L CB -0.503 41.533 42.059 -0.039 0.000 0.903 435 L HN 0.594 nan 8.230 nan 0.000 0.435 436 E N 0.752 120.868 120.200 -0.139 0.000 2.110 436 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 436 E C 2.190 178.647 176.600 -0.239 0.000 0.988 436 E CA 1.324 57.627 56.400 -0.160 0.000 0.804 436 E CB 0.179 29.782 29.700 -0.162 0.000 0.745 436 E HN 0.356 nan 8.360 nan 0.000 0.458 437 K N -0.813 119.341 120.400 -0.410 0.000 2.098 437 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 437 K C 1.455 177.755 176.600 -0.499 0.000 1.051 437 K CA 0.981 56.904 56.287 -0.605 0.000 0.957 437 K CB 0.134 31.965 32.500 -1.116 0.000 0.738 437 K HN 0.200 nan 8.250 nan 0.000 0.447 438 W N 0.622 121.770 121.300 -0.253 0.000 2.940 438 W HA 0.291 4.951 4.660 -0.000 0.000 0.297 438 W C 1.079 177.434 176.519 -0.273 0.000 1.149 438 W CA 0.510 57.618 57.345 -0.394 0.000 1.564 438 W CB -0.313 28.620 29.460 -0.878 0.000 1.010 438 W HN 0.407 nan 8.180 nan 0.000 0.578 439 G N 1.713 110.515 108.800 0.003 0.000 2.611 439 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.301 439 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.301 439 G C -0.111 174.750 174.900 -0.064 0.000 1.233 439 G CA 1.156 46.241 45.100 -0.024 0.000 0.993 439 G HN 0.472 nan 8.290 nan 0.000 0.553 440 H N -1.055 118.142 119.070 0.211 0.000 2.467 440 H HA 0.547 5.103 4.556 -0.000 0.000 0.275 440 H C 0.552 176.008 175.328 0.213 0.000 1.131 440 H CA 0.113 56.295 56.048 0.224 0.000 0.989 440 H CB 0.759 30.589 29.762 0.114 0.000 1.696 440 H HN 0.413 nan 8.280 nan 0.000 0.574 441 V N 1.533 121.644 119.914 0.329 0.000 2.614 441 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 441 V C 0.299 176.554 176.094 0.268 0.000 1.049 441 V CA -0.028 62.417 62.300 0.241 0.000 1.038 441 V CB 1.107 33.028 31.823 0.164 0.000 0.980 441 V HN 0.367 nan 8.190 nan 0.000 0.481 442 T N 9.820 124.466 114.554 0.153 0.000 2.738 442 T HA 0.312 4.662 4.350 -0.000 0.000 0.294 442 T C -2.401 172.356 174.700 0.095 0.000 0.914 442 T CA -0.467 61.696 62.100 0.104 0.000 1.052 442 T CB 0.675 69.582 68.868 0.066 0.000 0.897 442 T HN 0.652 nan 8.240 nan 0.000 0.522 443 P HA 0.372 nan 4.420 nan 0.000 0.271 443 P C -0.622 176.708 177.300 0.051 0.000 1.216 443 P CA -0.318 62.823 63.100 0.068 0.000 0.776 443 P CB 0.714 32.444 31.700 0.051 0.000 0.881 444 V N 0.000 119.942 119.914 0.047 0.000 2.409 444 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 444 V CA 0.000 62.324 62.300 0.040 0.000 1.235 444 V CB 0.000 31.846 31.823 0.039 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556