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_G 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 0.000 176.097 175.900 0.328 0.000 1.272 9 Y CA 0.000 58.288 58.100 0.314 0.000 1.940 9 Y CB 0.000 38.568 38.460 0.179 0.000 1.050 10 D N -0.115 120.510 120.400 0.375 0.000 2.264 10 D HA -0.217 4.481 4.640 0.096 0.000 0.208 10 D C 1.620 178.055 176.300 0.225 0.000 0.966 10 D CA 1.513 55.662 54.000 0.249 0.000 0.864 10 D CB -0.570 40.328 40.800 0.164 0.000 0.933 10 D HN 0.455 nan 8.370 nan 0.000 0.499 11 Y N -0.446 119.939 120.300 0.142 0.000 2.333 11 Y HA -0.085 4.522 4.550 0.095 0.000 0.290 11 Y C 1.333 177.129 175.900 -0.174 0.000 1.144 11 Y CA 1.369 59.442 58.100 -0.045 0.000 1.228 11 Y CB -0.099 38.285 38.460 -0.126 0.000 0.985 11 Y HN 0.357 nan 8.280 nan 0.000 0.542 12 Y N -0.896 119.478 120.300 0.123 0.000 2.471 12 Y HA 0.229 4.838 4.550 0.098 0.000 0.286 12 Y C 0.111 175.987 175.900 -0.039 0.000 1.188 12 Y CA -0.326 57.771 58.100 -0.005 0.000 1.286 12 Y CB 0.081 38.583 38.460 0.070 0.000 1.072 12 Y HN -0.245 nan 8.280 nan 0.000 0.517 13 V N 1.010 120.982 119.914 0.096 0.000 2.435 13 V HA 0.283 4.461 4.120 0.096 0.000 0.290 13 V C -0.692 175.423 176.094 0.034 0.000 1.030 13 V CA -0.617 61.757 62.300 0.123 0.000 0.881 13 V CB 1.716 33.632 31.823 0.154 0.000 0.983 13 V HN 0.051 nan 8.190 nan 0.000 0.445 14 D N 3.292 123.752 120.400 0.100 0.000 2.411 14 D HA 0.237 4.934 4.640 0.096 0.000 0.239 14 D C 0.745 177.166 176.300 0.201 0.000 1.307 14 D CA -0.450 53.599 54.000 0.081 0.000 0.930 14 D CB 1.066 41.870 40.800 0.008 0.000 1.395 14 D HN 0.451 nan 8.370 nan 0.000 0.536 15 K N 0.557 121.054 120.400 0.161 0.000 2.360 15 K HA 0.024 4.402 4.320 0.096 0.000 0.201 15 K C 1.557 178.272 176.600 0.191 0.000 1.046 15 K CA 0.873 57.282 56.287 0.202 0.000 0.945 15 K CB 0.385 32.930 32.500 0.075 0.000 0.750 15 K HN 0.296 nan 8.250 nan 0.000 0.464 16 G N 0.240 109.125 108.800 0.143 0.000 3.284 16 G HA2 -0.093 3.924 3.960 0.096 0.000 0.236 16 G HA3 -0.093 3.924 3.960 0.096 0.000 0.236 16 G C -0.337 174.631 174.900 0.113 0.000 1.158 16 G CA -0.344 44.819 45.100 0.105 0.000 0.774 16 G HN 0.166 nan 8.290 nan 0.000 0.545 17 Y N 2.050 122.378 120.300 0.047 0.000 2.335 17 Y HA 0.357 4.964 4.550 0.096 0.000 0.331 17 Y C -0.088 175.754 175.900 -0.095 0.000 1.094 17 Y CA -0.815 57.264 58.100 -0.034 0.000 1.253 17 Y CB 0.796 39.220 38.460 -0.060 0.000 1.203 17 Y HN -0.005 nan 8.280 nan 0.000 0.508 18 E N 8.642 128.338 120.200 -0.839 0.000 2.113 18 E HA 0.255 4.663 4.350 0.096 0.000 0.273 18 E C -2.565 173.404 176.600 -1.051 0.000 0.924 18 E CA -2.019 53.969 56.400 -0.686 0.000 0.764 18 E CB 1.162 30.634 29.700 -0.379 0.000 1.104 18 E HN 0.500 nan 8.360 nan 0.000 0.406 19 P HA 0.024 nan 4.420 nan 0.000 0.275 19 P C -0.182 176.998 177.300 -0.200 0.000 1.228 19 P CA -0.350 62.524 63.100 -0.377 0.000 0.786 19 P CB 0.950 32.465 31.700 -0.310 0.000 0.927 20 S N 2.012 117.690 115.700 -0.037 0.000 2.448 20 S HA 0.098 4.626 4.470 0.096 0.000 0.279 20 S C 1.251 175.912 174.600 0.102 0.000 1.195 20 S CA -0.551 57.664 58.200 0.026 0.000 1.051 20 S CB -0.138 63.112 63.200 0.083 0.000 0.948 20 S HN 0.253 nan 8.310 nan 0.000 0.493 21 K N 3.191 123.635 120.400 0.073 0.000 2.211 21 K HA -0.077 4.301 4.320 0.096 0.000 0.204 21 K C 1.193 177.960 176.600 0.279 0.000 1.047 21 K CA 1.023 57.395 56.287 0.142 0.000 0.935 21 K CB 0.020 32.578 32.500 0.096 0.000 0.728 21 K HN 0.506 nan 8.250 nan 0.000 0.452 22 K N 0.011 120.536 120.400 0.208 0.000 2.352 22 K HA 0.065 4.442 4.320 0.096 0.000 0.194 22 K C 1.567 178.323 176.600 0.259 0.000 1.038 22 K CA 0.558 56.963 56.287 0.197 0.000 1.023 22 K CB 0.472 33.052 32.500 0.133 0.000 0.840 22 K HN 0.164 nan 8.250 nan 0.000 0.519 23 R N 0.163 120.848 120.500 0.309 0.000 2.419 23 R HA 0.176 4.574 4.340 0.096 0.000 0.235 23 R C -0.340 176.219 176.300 0.432 0.000 0.899 23 R CA -0.111 56.254 56.100 0.441 0.000 1.048 23 R CB 0.843 31.312 30.300 0.283 0.000 1.182 23 R HN -0.030 nan 8.270 nan 0.000 0.544 24 D N 1.041 121.667 120.400 0.376 0.000 2.192 24 D HA 0.328 5.026 4.640 0.096 0.000 0.246 24 D C -0.387 176.199 176.300 0.477 0.000 1.042 24 D CA -0.419 53.807 54.000 0.378 0.000 0.847 24 D CB 2.099 43.081 40.800 0.304 0.000 1.186 24 D HN -0.084 nan 8.370 nan 0.000 0.461 25 I N 2.175 123.037 120.570 0.486 0.000 2.396 25 I HA 0.268 4.496 4.170 0.096 0.000 0.292 25 I C 0.154 176.615 176.117 0.575 0.000 0.999 25 I CA -0.374 61.234 61.300 0.514 0.000 1.310 25 I CB 0.961 39.209 38.000 0.413 0.000 1.404 25 I HN 0.108 nan 8.210 nan 0.000 0.496 26 I N 6.061 126.967 120.570 0.561 0.000 2.382 26 I HA 0.455 4.683 4.170 0.096 0.000 0.286 26 I C 0.028 176.350 176.117 0.343 0.000 1.002 26 I CA -0.494 61.094 61.300 0.481 0.000 1.135 26 I CB 1.628 39.871 38.000 0.406 0.000 1.288 26 I HN 0.569 nan 8.210 nan 0.000 0.448 27 A N 6.645 129.676 122.820 0.351 0.000 2.301 27 A HA 0.682 5.059 4.320 0.096 0.000 0.298 27 A C -0.368 177.197 177.584 -0.032 0.000 1.185 27 A CA -0.410 51.662 52.037 0.059 0.000 0.830 27 A CB 0.746 19.774 19.000 0.047 0.000 1.112 27 A HN 0.475 nan 8.150 nan 0.000 0.508 28 V N 3.596 123.398 119.914 -0.187 0.000 2.328 28 V HA 0.390 4.567 4.120 0.096 0.000 0.278 28 V C -0.851 175.107 176.094 -0.227 0.000 1.021 28 V CA -0.071 62.166 62.300 -0.106 0.000 0.838 28 V CB 0.027 31.842 31.823 -0.013 0.000 0.999 28 V HN 0.691 nan 8.190 nan 0.000 0.447 29 F N 3.257 123.239 119.950 0.054 0.000 2.450 29 F HA 0.598 5.177 4.527 0.087 0.000 0.332 29 F C 0.557 176.420 175.800 0.105 0.000 1.093 29 F CA -0.759 57.286 58.000 0.074 0.000 1.003 29 F CB 1.636 40.651 39.000 0.026 0.000 1.151 29 F HN 0.308 nan 8.300 nan 0.000 0.474 30 R N 2.627 123.339 120.500 0.354 0.000 2.198 30 R HA 0.602 5.000 4.340 0.096 0.000 0.339 30 R C -1.762 174.739 176.300 0.334 0.000 1.020 30 R CA -0.286 56.011 56.100 0.329 0.000 0.864 30 R CB 0.500 30.996 30.300 0.326 0.000 1.105 30 R HN 0.549 nan 8.270 nan 0.000 0.463 31 V N 3.904 123.997 119.914 0.298 0.000 2.435 31 V HA 0.337 4.514 4.120 0.096 0.000 0.290 31 V C -0.114 176.147 176.094 0.278 0.000 1.030 31 V CA -0.624 61.817 62.300 0.235 0.000 0.881 31 V CB 1.919 33.817 31.823 0.125 0.000 0.983 31 V HN 0.752 nan 8.190 nan 0.000 0.445 32 T N 7.215 121.909 114.554 0.234 0.000 2.893 32 T HA 0.370 4.777 4.350 0.096 0.000 0.324 32 T C -2.622 172.164 174.700 0.143 0.000 1.082 32 T CA -1.143 61.080 62.100 0.205 0.000 0.983 32 T CB 1.407 70.372 68.868 0.161 0.000 1.005 32 T HN 0.475 nan 8.240 nan 0.000 0.475 33 P HA 0.320 nan 4.420 nan 0.000 0.271 33 P C -0.275 177.096 177.300 0.118 0.000 1.218 33 P CA -0.433 62.729 63.100 0.103 0.000 0.780 33 P CB 0.586 32.362 31.700 0.128 0.000 0.901 34 A N 2.057 124.938 122.820 0.102 0.000 2.406 34 A HA 0.123 4.501 4.320 0.096 0.000 0.243 34 A C 0.501 178.224 177.584 0.233 0.000 1.082 34 A CA -0.136 51.985 52.037 0.140 0.000 0.786 34 A CB -0.433 18.630 19.000 0.104 0.000 1.029 34 A HN 0.515 nan 8.150 nan 0.000 0.495 35 E N -0.128 120.170 120.200 0.163 0.000 2.480 35 E HA 0.366 4.774 4.350 0.096 0.000 0.258 35 E C 1.076 177.750 176.600 0.123 0.000 0.984 35 E CA 1.697 58.170 56.400 0.122 0.000 0.930 35 E CB -0.102 29.640 29.700 0.071 0.000 0.936 35 E HN 1.518 nan 8.360 nan 0.000 0.466 36 G N 3.160 111.978 108.800 0.030 0.000 2.184 36 G HA2 -0.231 3.787 3.960 0.096 0.000 0.206 36 G HA3 -0.231 3.787 3.960 0.096 0.000 0.206 36 G C -0.558 174.091 174.900 -0.418 0.000 0.995 36 G CA -0.010 44.976 45.100 -0.190 0.000 0.651 36 G HN 0.427 nan 8.290 nan 0.000 0.511 37 Y N 1.039 121.358 120.300 0.032 0.000 2.462 37 Y HA 0.621 5.230 4.550 0.097 0.000 0.346 37 Y C 0.861 176.770 175.900 0.016 0.000 0.976 37 Y CA -0.238 57.878 58.100 0.027 0.000 1.044 37 Y CB 1.877 40.354 38.460 0.028 0.000 1.230 37 Y HN 0.279 nan 8.280 nan 0.000 0.455 38 T N -1.075 113.559 114.554 0.133 0.000 2.849 38 T HA 0.166 4.574 4.350 0.096 0.000 0.284 38 T C 0.996 175.690 174.700 -0.010 0.000 1.004 38 T CA -0.508 61.613 62.100 0.035 0.000 1.021 38 T CB 0.942 69.797 68.868 -0.022 0.000 1.013 38 T HN 0.634 nan 8.240 nan 0.000 0.527 39 I N 0.978 121.445 120.570 -0.171 0.000 2.264 39 I HA -0.082 4.146 4.170 0.096 0.000 0.248 39 I C 2.132 178.196 176.117 -0.089 0.000 1.111 39 I CA 1.598 62.727 61.300 -0.284 0.000 1.382 39 I CB -0.786 36.607 38.000 -1.011 0.000 1.060 39 I HN 0.824 nan 8.210 nan 0.000 0.418 40 E N 0.201 120.323 120.200 -0.129 0.000 2.051 40 E HA -0.247 4.161 4.350 0.096 0.000 0.192 40 E C 2.212 178.849 176.600 0.062 0.000 0.991 40 E CA 1.625 58.010 56.400 -0.024 0.000 0.799 40 E CB -0.343 29.265 29.700 -0.153 0.000 0.748 40 E HN 0.615 nan 8.360 nan 0.000 0.449 41 Q N -0.135 119.705 119.800 0.066 0.000 2.170 41 Q HA -0.101 4.297 4.340 0.096 0.000 0.203 41 Q C 2.099 178.125 176.000 0.042 0.000 0.976 41 Q CA 1.318 57.200 55.803 0.133 0.000 0.858 41 Q CB -0.133 28.748 28.738 0.240 0.000 0.907 41 Q HN 0.289 nan 8.270 nan 0.000 0.433 42 A N 1.008 123.827 122.820 -0.002 0.000 1.874 42 A HA 0.075 4.453 4.320 0.096 0.000 0.214 42 A C 2.299 179.792 177.584 -0.152 0.000 1.189 42 A CA 1.128 53.103 52.037 -0.103 0.000 0.615 42 A CB -0.680 18.285 19.000 -0.058 0.000 0.830 42 A HN 0.350 nan 8.150 nan 0.000 0.443 43 A N -0.364 122.411 122.820 -0.075 0.000 1.972 43 A HA 0.136 4.514 4.320 0.096 0.000 0.219 43 A C 2.293 179.814 177.584 -0.105 0.000 1.169 43 A CA 1.835 53.807 52.037 -0.109 0.000 0.635 43 A CB -1.187 17.780 19.000 -0.053 0.000 0.810 43 A HN 0.682 nan 8.150 nan 0.000 0.446 44 G N -0.602 108.180 108.800 -0.030 0.000 2.408 44 G HA2 0.068 4.085 3.960 0.096 0.000 0.217 44 G HA3 0.068 4.085 3.960 0.096 0.000 0.217 44 G C 1.707 176.451 174.900 -0.260 0.000 1.150 44 G CA 1.228 46.339 45.100 0.018 0.000 0.776 44 G HN 0.729 nan 8.290 nan 0.000 0.542 45 A N 0.300 122.796 122.820 -0.539 0.000 1.877 45 A HA 0.066 4.443 4.320 0.096 0.000 0.216 45 A C 2.589 179.819 177.584 -0.590 0.000 1.186 45 A CA 1.796 53.232 52.037 -1.001 0.000 0.620 45 A CB -0.706 17.784 19.000 -0.851 0.000 0.822 45 A HN 0.238 nan 8.150 nan 0.000 0.443 46 V N -0.183 119.466 119.914 -0.441 0.000 2.343 46 V HA -0.250 3.927 4.120 0.096 0.000 0.247 46 V C 3.016 178.903 176.094 -0.345 0.000 1.051 46 V CA 2.007 64.045 62.300 -0.437 0.000 1.036 46 V CB -1.135 30.351 31.823 -0.561 0.000 0.654 46 V HN 0.626 nan 8.190 nan 0.000 0.451 47 A N -0.264 122.382 122.820 -0.290 0.000 1.897 47 A HA 0.006 4.383 4.320 0.096 0.000 0.215 47 A C 2.428 179.772 177.584 -0.399 0.000 1.181 47 A CA 1.762 53.665 52.037 -0.223 0.000 0.620 47 A CB -0.742 18.194 19.000 -0.107 0.000 0.821 47 A HN 0.534 nan 8.150 nan 0.000 0.443 48 A N -0.106 122.296 122.820 -0.696 0.000 1.851 48 A HA -0.179 4.199 4.320 0.096 0.000 0.216 48 A C 1.866 179.226 177.584 -0.373 0.000 1.195 48 A CA 1.723 53.172 52.037 -0.980 0.000 0.622 48 A CB -0.491 18.199 19.000 -0.517 0.000 0.831 48 A HN 0.441 nan 8.150 nan 0.000 0.444 49 E N 0.243 120.299 120.200 -0.240 0.000 2.427 49 E HA -0.061 4.347 4.350 0.096 0.000 0.196 49 E C 1.865 178.426 176.600 -0.065 0.000 1.028 49 E CA 1.037 57.376 56.400 -0.102 0.000 0.864 49 E CB -0.168 29.467 29.700 -0.108 0.000 0.813 49 E HN 0.741 nan 8.360 nan 0.000 0.514 50 S N -0.828 114.838 115.700 -0.057 0.000 2.556 50 S HA 0.100 4.627 4.470 0.096 0.000 0.216 50 S C 1.449 176.166 174.600 0.195 0.000 0.970 50 S CA 0.401 58.645 58.200 0.074 0.000 0.912 50 S CB 0.284 63.573 63.200 0.149 0.000 0.790 50 S HN 0.161 nan 8.310 nan 0.000 0.504 51 S N 1.657 117.412 115.700 0.092 0.000 3.830 51 S HA 0.196 4.723 4.470 0.096 0.000 0.172 51 S C 1.310 175.923 174.600 0.021 0.000 0.966 51 S CA 0.561 58.812 58.200 0.086 0.000 1.124 51 S CB -0.212 63.048 63.200 0.100 0.000 1.697 51 S HN 0.477 nan 8.310 nan 0.000 0.872 52 T N -0.408 114.167 114.554 0.034 0.000 3.044 52 T HA 0.496 4.903 4.350 0.096 0.000 0.260 52 T C 0.977 175.840 174.700 0.273 0.000 1.019 52 T CA 0.322 62.487 62.100 0.109 0.000 0.921 52 T CB -0.088 68.749 68.868 -0.053 0.000 1.053 52 T HN 0.733 nan 8.240 nan 0.000 0.533 53 G N 0.502 109.384 108.800 0.138 0.000 2.563 53 G HA2 0.518 4.535 3.960 0.096 0.000 0.283 53 G HA3 0.518 4.535 3.960 0.096 0.000 0.283 53 G C -0.723 174.288 174.900 0.186 0.000 1.309 53 G CA -0.105 45.117 45.100 0.203 0.000 1.022 53 G HN 0.449 nan 8.290 nan 0.000 0.501 54 T N -1.751 112.923 114.554 0.200 0.000 2.802 54 T HA 0.344 4.751 4.350 0.096 0.000 0.311 54 T C -0.020 174.726 174.700 0.076 0.000 1.405 54 T CA -0.377 61.800 62.100 0.128 0.000 1.016 54 T CB 0.896 69.761 68.868 -0.004 0.000 1.352 54 T HN 0.780 nan 8.240 nan 0.000 0.498 55 W N 2.121 123.443 121.300 0.037 0.000 3.180 55 W HA 0.379 5.098 4.660 0.098 0.000 0.254 55 W C 0.052 176.484 176.519 -0.144 0.000 1.318 55 W CA 0.228 57.538 57.345 -0.059 0.000 1.608 55 W CB -0.651 28.854 29.460 0.076 0.000 1.124 55 W HN 0.649 nan 8.180 nan 0.000 0.694 56 T N 1.597 115.769 114.554 -0.637 0.000 2.900 56 T HA 0.275 4.683 4.350 0.096 0.000 0.303 56 T C -0.133 174.335 174.700 -0.388 0.000 1.142 56 T CA -0.211 61.488 62.100 -0.667 0.000 1.007 56 T CB 1.415 69.502 68.868 -1.301 0.000 1.156 56 T HN 0.029 nan 8.240 nan 0.000 0.490 57 T N 1.204 115.602 114.554 -0.260 0.000 2.866 57 T HA 0.450 4.858 4.350 0.096 0.000 0.293 57 T C 0.784 175.397 174.700 -0.144 0.000 1.005 57 T CA -0.054 61.944 62.100 -0.170 0.000 1.162 57 T CB -0.678 68.116 68.868 -0.123 0.000 0.968 57 T HN 0.929 nan 8.240 nan 0.000 0.530 58 L N 3.611 124.769 121.223 -0.107 0.000 2.418 58 L HA 0.653 5.050 4.340 0.096 0.000 0.265 58 L C 0.190 177.101 176.870 0.068 0.000 1.143 58 L CA -1.525 53.313 54.840 -0.003 0.000 0.809 58 L CB -0.381 41.683 42.059 0.009 0.000 1.124 58 L HN 0.979 nan 8.230 nan 0.000 0.456 59 Y N 4.010 124.365 120.300 0.092 0.000 2.316 59 Y HA 0.544 5.151 4.550 0.096 0.000 0.331 59 Y C -1.712 174.314 175.900 0.209 0.000 1.083 59 Y CA -2.166 56.002 58.100 0.112 0.000 1.206 59 Y CB 1.390 39.916 38.460 0.110 0.000 1.195 59 Y HN 0.592 nan 8.280 nan 0.000 0.497 60 P HA 0.014 nan 4.420 nan 0.000 0.273 60 P C -0.412 176.690 177.300 -0.331 0.000 1.428 60 P CA 0.176 62.911 63.100 -0.608 0.000 0.995 60 P CB -0.284 31.031 31.700 -0.643 0.000 1.286 61 W N 3.939 125.124 121.300 -0.192 0.000 2.702 61 W HA 0.214 4.931 4.660 0.095 0.000 0.369 61 W C -1.109 175.441 176.519 0.052 0.000 0.987 61 W CA -0.682 56.702 57.345 0.065 0.000 1.702 61 W CB -0.877 28.755 29.460 0.286 0.000 1.138 61 W HN 0.151 nan 8.180 nan 0.000 0.552 62 Y N -0.729 119.266 120.300 -0.509 0.000 2.581 62 Y HA 0.601 5.210 4.550 0.097 0.000 0.345 62 Y C -0.050 175.663 175.900 -0.311 0.000 1.036 62 Y CA -2.309 55.461 58.100 -0.550 0.000 1.042 62 Y CB 0.394 38.276 38.460 -0.964 0.000 1.289 62 Y HN -0.043 nan 8.280 nan 0.000 0.471 63 E N 1.904 122.058 120.200 -0.077 0.000 2.498 63 E HA -0.091 4.317 4.350 0.096 0.000 0.252 63 E C 0.652 177.277 176.600 0.043 0.000 1.025 63 E CA 0.105 56.471 56.400 -0.056 0.000 0.938 63 E CB 1.038 30.736 29.700 -0.002 0.000 0.947 63 E HN 0.849 nan 8.360 nan 0.000 0.478 64 Q N 4.011 123.763 119.800 -0.079 0.000 2.119 64 Q HA -0.210 4.187 4.340 0.096 0.000 0.201 64 Q C 2.041 178.157 176.000 0.193 0.000 0.972 64 Q CA 2.442 58.256 55.803 0.018 0.000 0.847 64 Q CB -0.074 28.578 28.738 -0.143 0.000 0.903 64 Q HN 0.723 nan 8.270 nan 0.000 0.433 65 E N 1.207 121.466 120.200 0.098 0.000 2.110 65 E HA -0.220 4.188 4.350 0.096 0.000 0.193 65 E C 1.885 178.551 176.600 0.109 0.000 0.988 65 E CA 1.368 57.827 56.400 0.097 0.000 0.804 65 E CB -0.691 29.035 29.700 0.043 0.000 0.745 65 E HN 0.505 nan 8.360 nan 0.000 0.458 66 R N -1.562 119.005 120.500 0.111 0.000 2.062 66 R HA -0.104 4.294 4.340 0.096 0.000 0.231 66 R C 2.327 178.682 176.300 0.091 0.000 1.136 66 R CA 1.660 57.810 56.100 0.083 0.000 0.948 66 R CB -0.584 29.755 30.300 0.064 0.000 0.845 66 R HN 0.641 nan 8.270 nan 0.000 0.430 67 W N 1.283 122.566 121.300 -0.029 0.000 2.290 67 W HA -0.332 4.385 4.660 0.096 0.000 0.323 67 W C 2.016 178.506 176.519 -0.048 0.000 1.260 67 W CA 2.858 60.158 57.345 -0.075 0.000 1.266 67 W CB -0.562 28.871 29.460 -0.045 0.000 1.149 67 W HN 0.253 nan 8.180 nan 0.000 0.482 68 A N -0.315 122.555 122.820 0.082 0.000 1.933 68 A HA -0.245 4.133 4.320 0.096 0.000 0.218 68 A C 1.682 179.139 177.584 -0.212 0.000 1.175 68 A CA 2.213 54.143 52.037 -0.178 0.000 0.628 68 A CB -1.316 17.805 19.000 0.202 0.000 0.814 68 A HN 0.487 nan 8.150 nan 0.000 0.444 69 D N -0.553 119.789 120.400 -0.097 0.000 2.219 69 D HA -0.065 4.633 4.640 0.096 0.000 0.205 69 D C 1.492 177.683 176.300 -0.183 0.000 0.970 69 D CA 0.896 54.848 54.000 -0.079 0.000 0.851 69 D CB -0.121 40.691 40.800 0.020 0.000 0.943 69 D HN 0.431 nan 8.370 nan 0.000 0.488 70 L N -0.309 120.748 121.223 -0.277 0.000 2.607 70 L HA 0.232 4.630 4.340 0.096 0.000 0.228 70 L C 0.525 177.167 176.870 -0.380 0.000 1.123 70 L CA -0.208 54.405 54.840 -0.377 0.000 0.890 70 L CB 0.283 42.140 42.059 -0.336 0.000 1.103 70 L HN -0.129 nan 8.230 nan 0.000 0.468 71 S N 0.666 116.112 115.700 -0.423 0.000 2.565 71 S HA 0.556 5.084 4.470 0.096 0.000 0.274 71 S C 0.391 174.836 174.600 -0.258 0.000 1.309 71 S CA -0.636 57.352 58.200 -0.353 0.000 1.043 71 S CB 1.575 64.430 63.200 -0.575 0.000 0.939 71 S HN 0.252 nan 8.310 nan 0.000 0.504 72 A N 3.247 125.979 122.820 -0.147 0.000 2.304 72 A HA 0.637 5.015 4.320 0.096 0.000 0.271 72 A C -0.213 177.233 177.584 -0.230 0.000 1.091 72 A CA -0.471 51.356 52.037 -0.349 0.000 0.812 72 A CB 0.404 18.947 19.000 -0.761 0.000 1.056 72 A HN 0.587 nan 8.150 nan 0.000 0.489 73 K N 0.779 120.988 120.400 -0.318 0.000 2.545 73 K HA 0.511 4.889 4.320 0.096 0.000 0.252 73 K C -0.741 175.848 176.600 -0.018 0.000 0.948 73 K CA -0.283 55.885 56.287 -0.198 0.000 0.827 73 K CB 1.737 34.000 32.500 -0.396 0.000 1.128 73 K HN 0.792 nan 8.250 nan 0.000 0.429 74 A N 3.470 126.308 122.820 0.030 0.000 2.444 74 A HA 0.264 4.641 4.320 0.096 0.000 0.273 74 A C 0.222 177.914 177.584 0.180 0.000 1.136 74 A CA 0.084 52.131 52.037 0.016 0.000 0.799 74 A CB -0.421 18.557 19.000 -0.038 0.000 1.081 74 A HN 0.818 nan 8.150 nan 0.000 0.509 75 Y N 0.115 120.452 120.300 0.062 0.000 2.425 75 Y HA 0.506 5.115 4.550 0.098 0.000 0.261 75 Y C -0.149 175.895 175.900 0.241 0.000 1.084 75 Y CA -0.313 57.907 58.100 0.199 0.000 1.248 75 Y CB 0.361 38.955 38.460 0.223 0.000 1.270 75 Y HN 0.467 nan 8.280 nan 0.000 0.524 76 D N 0.707 120.827 120.400 -0.467 0.000 2.788 76 D HA 0.424 5.122 4.640 0.096 0.000 0.247 76 D C -1.782 174.416 176.300 -0.170 0.000 1.236 76 D CA -0.273 53.610 54.000 -0.195 0.000 0.898 76 D CB 1.168 41.720 40.800 -0.413 0.000 1.401 76 D HN 0.078 nan 8.370 nan 0.000 0.549 77 F N 2.125 122.100 119.950 0.042 0.000 2.482 77 F HA 0.412 4.997 4.527 0.097 0.000 0.331 77 F C -0.294 175.736 175.800 0.383 0.000 1.115 77 F CA -1.034 57.081 58.000 0.192 0.000 0.955 77 F CB 1.911 40.958 39.000 0.078 0.000 1.136 77 F HN 0.369 nan 8.300 nan 0.000 0.452 78 H N 1.824 121.185 119.070 0.486 0.000 3.078 78 H HA 0.203 4.815 4.556 0.094 0.000 0.319 78 H C -1.174 174.156 175.328 0.003 0.000 0.995 78 H CA -0.808 55.376 56.048 0.226 0.000 1.417 78 H CB 0.879 30.655 29.762 0.023 0.000 1.598 78 H HN 0.495 nan 8.280 nan 0.000 0.515 79 D N 5.168 124.988 120.400 -0.966 0.000 2.412 79 D HA -0.046 4.652 4.640 0.096 0.000 0.257 79 D C 0.877 176.555 176.300 -1.037 0.000 1.217 79 D CA 0.043 53.049 54.000 -1.657 0.000 0.897 79 D CB 0.815 40.561 40.800 -1.757 0.000 1.132 79 D HN 0.615 nan 8.370 nan 0.000 0.493 80 M N 2.315 121.524 119.600 -0.652 0.000 2.558 80 M HA 0.107 4.644 4.480 0.096 0.000 0.255 80 M C 1.502 177.655 176.300 -0.245 0.000 1.113 80 M CA 0.667 55.789 55.300 -0.297 0.000 1.097 80 M CB -0.627 31.938 32.600 -0.058 0.000 1.426 80 M HN 0.715 nan 8.290 nan 0.000 0.488 81 G N 1.991 110.591 108.800 -0.334 0.000 2.132 81 G HA2 -0.216 3.802 3.960 0.096 0.000 0.234 81 G HA3 -0.216 3.802 3.960 0.096 0.000 0.234 81 G C -0.032 174.803 174.900 -0.107 0.000 0.989 81 G CA 0.592 45.562 45.100 -0.217 0.000 0.676 81 G HN 0.576 nan 8.290 nan 0.000 0.522 82 D N -1.794 118.562 120.400 -0.074 0.000 2.556 82 D HA 0.436 5.134 4.640 0.096 0.000 0.237 82 D C 1.534 177.831 176.300 -0.004 0.000 1.296 82 D CA 0.595 54.590 54.000 -0.008 0.000 0.807 82 D CB -0.294 40.547 40.800 0.069 0.000 1.084 82 D HN 1.481 nan 8.370 nan 0.000 0.510 83 G N 0.215 109.014 108.800 -0.003 0.000 2.176 83 G HA2 -0.196 3.822 3.960 0.096 0.000 0.232 83 G HA3 -0.196 3.822 3.960 0.096 0.000 0.232 83 G C 0.260 175.255 174.900 0.159 0.000 0.986 83 G CA 0.251 45.394 45.100 0.072 0.000 0.643 83 G HN 1.013 nan 8.290 nan 0.000 0.522 84 S N -1.068 114.712 115.700 0.132 0.000 2.600 84 S HA 0.848 5.375 4.470 0.096 0.000 0.300 84 S C -0.963 173.743 174.600 0.177 0.000 1.087 84 S CA -0.735 57.625 58.200 0.267 0.000 0.965 84 S CB 2.121 65.520 63.200 0.332 0.000 1.089 84 S HN 0.652 nan 8.310 nan 0.000 0.496 85 W N 0.793 122.170 121.300 0.128 0.000 2.915 85 W HA 0.562 5.276 4.660 0.090 0.000 0.337 85 W C -0.749 175.833 176.519 0.106 0.000 1.102 85 W CA -1.086 56.320 57.345 0.103 0.000 1.224 85 W CB 1.144 30.675 29.460 0.118 0.000 1.416 85 W HN 0.473 nan 8.180 nan 0.000 0.503 86 I N 3.705 124.456 120.570 0.301 0.000 2.471 86 I HA 0.211 4.439 4.170 0.096 0.000 0.286 86 I C -0.097 176.095 176.117 0.124 0.000 1.079 86 I CA -0.706 60.701 61.300 0.179 0.000 1.398 86 I CB -0.074 37.950 38.000 0.040 0.000 1.403 86 I HN 0.063 nan 8.210 nan 0.000 0.530 87 V N 7.871 127.805 119.914 0.032 0.000 2.483 87 V HA 0.433 4.610 4.120 0.096 0.000 0.297 87 V C 0.178 176.175 176.094 -0.161 0.000 1.027 87 V CA -0.899 61.273 62.300 -0.213 0.000 0.855 87 V CB 2.057 33.684 31.823 -0.326 0.000 0.995 87 V HN 0.634 nan 8.190 nan 0.000 0.424 88 R N 5.104 125.387 120.500 -0.361 0.000 2.312 88 R HA 0.744 5.142 4.340 0.096 0.000 0.311 88 R C -1.079 175.045 176.300 -0.293 0.000 1.004 88 R CA -0.460 55.449 56.100 -0.319 0.000 0.902 88 R CB 1.675 31.652 30.300 -0.538 0.000 1.073 88 R HN 0.586 nan 8.270 nan 0.000 0.457 89 I N 1.683 122.325 120.570 0.120 0.000 2.498 89 I HA 0.420 4.647 4.170 0.096 0.000 0.290 89 I C -0.345 175.946 176.117 0.291 0.000 1.032 89 I CA -0.923 60.486 61.300 0.181 0.000 1.073 89 I CB 2.174 40.254 38.000 0.133 0.000 1.251 89 I HN 0.614 nan 8.210 nan 0.000 0.426 90 A N 6.234 129.156 122.820 0.171 0.000 2.317 90 A HA 0.800 5.178 4.320 0.096 0.000 0.327 90 A C -1.506 175.991 177.584 -0.144 0.000 1.178 90 A CA -0.273 51.854 52.037 0.150 0.000 0.817 90 A CB 0.535 19.586 19.000 0.085 0.000 1.189 90 A HN 0.636 nan 8.150 nan 0.000 0.489 91 Y N 2.404 122.810 120.300 0.177 0.000 2.391 91 Y HA 0.462 5.069 4.550 0.094 0.000 0.341 91 Y C -2.218 173.754 175.900 0.120 0.000 0.965 91 Y CA -2.500 55.681 58.100 0.134 0.000 1.067 91 Y CB 2.338 41.003 38.460 0.342 0.000 1.199 91 Y HN 0.506 nan 8.280 nan 0.000 0.450 92 P HA -0.022 nan 4.420 nan 0.000 0.276 92 P C 0.579 177.864 177.300 -0.025 0.000 1.235 92 P CA -0.184 62.891 63.100 -0.041 0.000 0.772 92 P CB 0.518 32.041 31.700 -0.295 0.000 0.871 93 F N 4.107 124.174 119.950 0.195 0.000 2.192 93 F HA -0.230 4.355 4.527 0.095 0.000 0.301 93 F C 1.753 177.652 175.800 0.165 0.000 1.079 93 F CA 1.501 59.635 58.000 0.223 0.000 1.303 93 F CB -1.850 37.241 39.000 0.152 0.000 1.024 93 F HN 0.467 nan 8.300 nan 0.000 0.494 94 H N -0.407 118.375 119.070 -0.480 0.000 2.547 94 H HA 0.511 5.125 4.556 0.097 0.000 0.274 94 H C 1.627 176.834 175.328 -0.202 0.000 1.024 94 H CA 0.532 56.424 56.048 -0.260 0.000 1.155 94 H CB -0.670 28.802 29.762 -0.484 0.000 1.344 94 H HN 0.430 nan 8.280 nan 0.000 0.598 95 A N 0.685 123.138 122.820 -0.612 0.000 2.067 95 A HA 0.158 4.535 4.320 0.096 0.000 0.217 95 A C 0.202 177.392 177.584 -0.658 0.000 1.156 95 A CA 0.090 51.678 52.037 -0.749 0.000 0.683 95 A CB -0.212 18.183 19.000 -1.008 0.000 0.808 95 A HN 0.203 nan 8.150 nan 0.000 0.455 96 F N -0.305 119.627 119.950 -0.030 0.000 2.507 96 F HA 0.429 5.014 4.527 0.096 0.000 0.327 96 F C 0.485 176.289 175.800 0.005 0.000 1.068 96 F CA -1.331 56.658 58.000 -0.018 0.000 0.965 96 F CB 0.835 39.812 39.000 -0.038 0.000 1.192 96 F HN 0.105 nan 8.300 nan 0.000 0.476 97 E N 1.799 122.105 120.200 0.177 0.000 2.414 97 E HA -0.024 4.384 4.350 0.096 0.000 0.263 97 E C -0.398 176.243 176.600 0.067 0.000 1.000 97 E CA -0.230 56.227 56.400 0.096 0.000 0.914 97 E CB 0.479 30.215 29.700 0.059 0.000 0.948 97 E HN 0.590 nan 8.360 nan 0.000 0.444 98 E N 2.268 122.490 120.200 0.036 0.000 2.452 98 E HA 0.021 4.429 4.350 0.096 0.000 0.261 98 E C 0.188 176.730 176.600 -0.096 0.000 0.987 98 E CA 0.691 57.072 56.400 -0.032 0.000 0.926 98 E CB 0.419 30.097 29.700 -0.037 0.000 0.934 98 E HN 0.715 nan 8.360 nan 0.000 0.452 99 A N 3.847 126.552 122.820 -0.191 0.000 2.745 99 A HA -0.224 4.154 4.320 0.096 0.000 0.296 99 A C 0.056 177.528 177.584 -0.186 0.000 1.500 99 A CA 1.027 52.900 52.037 -0.272 0.000 0.766 99 A CB -1.610 17.253 19.000 -0.229 0.000 1.030 99 A HN 0.515 nan 8.150 nan 0.000 0.489 100 N N -0.370 118.244 118.700 -0.143 0.000 2.762 100 N HA 0.379 5.177 4.740 0.096 0.000 0.252 100 N C 0.432 175.899 175.510 -0.073 0.000 1.269 100 N CA -0.257 52.749 53.050 -0.073 0.000 0.799 100 N CB 0.537 39.009 38.487 -0.026 0.000 1.173 100 N HN 0.339 nan 8.380 nan 0.000 0.516 101 L N 4.547 125.744 121.223 -0.043 0.000 2.012 101 L HA 0.178 4.576 4.340 0.096 0.000 0.210 101 L C -0.959 175.849 176.870 -0.102 0.000 1.073 101 L CA 2.124 56.951 54.840 -0.021 0.000 0.748 101 L CB -1.074 41.067 42.059 0.136 0.000 0.891 101 L HN 0.339 nan 8.230 nan 0.000 0.431 102 P HA -0.134 nan 4.420 nan 0.000 0.215 102 P C 1.642 178.911 177.300 -0.052 0.000 1.157 102 P CA 1.930 65.015 63.100 -0.026 0.000 0.874 102 P CB -0.418 31.325 31.700 0.072 0.000 0.790 103 G N -0.240 108.545 108.800 -0.025 0.000 2.418 103 G HA2 -0.253 3.765 3.960 0.096 0.000 0.217 103 G HA3 -0.253 3.765 3.960 0.096 0.000 0.217 103 G C 1.523 176.407 174.900 -0.026 0.000 1.158 103 G CA 0.495 45.596 45.100 0.001 0.000 0.771 103 G HN 0.284 nan 8.290 nan 0.000 0.545 104 L N 0.014 121.157 121.223 -0.134 0.000 2.093 104 L HA 0.120 4.518 4.340 0.096 0.000 0.208 104 L C 2.702 179.406 176.870 -0.277 0.000 1.085 104 L CA 0.804 55.445 54.840 -0.332 0.000 0.755 104 L CB -0.133 41.616 42.059 -0.516 0.000 0.904 104 L HN 0.177 nan 8.230 nan 0.000 0.435 105 L N -0.144 120.927 121.223 -0.253 0.000 2.191 105 L HA -0.158 4.240 4.340 0.096 0.000 0.212 105 L C 2.754 179.547 176.870 -0.128 0.000 1.103 105 L CA 0.893 55.579 54.840 -0.257 0.000 0.769 105 L CB -0.786 41.016 42.059 -0.429 0.000 0.908 105 L HN 0.350 nan 8.230 nan 0.000 0.438 106 A N -1.028 121.748 122.820 -0.074 0.000 2.067 106 A HA -0.123 4.254 4.320 0.096 0.000 0.219 106 A C 2.477 180.066 177.584 0.008 0.000 1.158 106 A CA 1.725 53.756 52.037 -0.010 0.000 0.661 106 A CB -0.242 18.769 19.000 0.018 0.000 0.801 106 A HN 0.343 nan 8.150 nan 0.000 0.452 107 S N -0.130 115.575 115.700 0.010 0.000 2.327 107 S HA -0.037 4.491 4.470 0.096 0.000 0.213 107 S C 1.656 176.252 174.600 -0.008 0.000 1.032 107 S CA 1.289 59.518 58.200 0.048 0.000 0.960 107 S CB -0.373 62.940 63.200 0.189 0.000 0.900 107 S HN 0.751 nan 8.310 nan 0.000 0.469 108 I N -0.420 120.100 120.570 -0.083 0.000 3.564 108 I HA 0.449 4.677 4.170 0.096 0.000 0.294 108 I C 0.796 176.931 176.117 0.029 0.000 1.289 108 I CA 0.108 61.383 61.300 -0.041 0.000 1.325 108 I CB -0.103 37.772 38.000 -0.208 0.000 1.039 108 I HN 0.147 nan 8.210 nan 0.000 0.474 109 A N -0.073 122.732 122.820 -0.024 0.000 2.709 109 A HA 0.791 5.169 4.320 0.096 0.000 0.241 109 A C 0.759 178.424 177.584 0.137 0.000 0.879 109 A CA 0.003 52.082 52.037 0.070 0.000 1.120 109 A CB -0.752 18.338 19.000 0.150 0.000 1.226 109 A HN 0.393 nan 8.150 nan 0.000 0.468 110 G N 0.170 108.967 108.800 -0.005 0.000 3.345 110 G HA2 0.245 4.262 3.960 0.096 0.000 0.202 110 G HA3 0.245 4.262 3.960 0.096 0.000 0.202 110 G C 0.719 175.650 174.900 0.052 0.000 1.740 110 G CA 0.270 45.404 45.100 0.058 0.000 0.806 110 G HN 0.193 nan 8.290 nan 0.000 0.718 111 N N 1.284 119.992 118.700 0.014 0.000 2.272 111 N HA -0.118 4.679 4.740 0.096 0.000 0.185 111 N C 2.335 177.822 175.510 -0.038 0.000 1.014 111 N CA 1.206 54.266 53.050 0.017 0.000 0.870 111 N CB -0.417 38.078 38.487 0.014 0.000 0.975 111 N HN 0.603 nan 8.380 nan 0.000 0.433 112 I N -2.910 117.555 120.570 -0.175 0.000 2.567 112 I HA -0.157 4.071 4.170 0.096 0.000 0.257 112 I C 1.164 177.136 176.117 -0.242 0.000 1.184 112 I CA 1.157 62.287 61.300 -0.284 0.000 1.451 112 I CB -0.602 37.124 38.000 -0.456 0.000 1.089 112 I HN -0.205 nan 8.210 nan 0.000 0.441 113 F N 2.436 122.388 119.950 0.003 0.000 2.502 113 F HA 0.131 4.723 4.527 0.109 0.000 0.298 113 F C 2.440 178.327 175.800 0.144 0.000 1.111 113 F CA 1.094 59.130 58.000 0.060 0.000 1.445 113 F CB -0.578 38.434 39.000 0.021 0.000 1.081 113 F HN 0.159 nan 8.300 nan 0.000 0.558 114 G N -0.953 107.978 108.800 0.217 0.000 3.233 114 G HA2 0.168 4.186 3.960 0.096 0.000 0.234 114 G HA3 0.168 4.186 3.960 0.096 0.000 0.234 114 G C 0.602 175.539 174.900 0.062 0.000 1.137 114 G CA -0.326 44.862 45.100 0.147 0.000 0.763 114 G HN 0.052 nan 8.290 nan 0.000 0.549 115 M N 0.910 120.522 119.600 0.020 0.000 2.269 115 M HA 0.131 4.669 4.480 0.096 0.000 0.350 115 M C 1.296 177.566 176.300 -0.050 0.000 1.429 115 M CA 0.194 55.468 55.300 -0.044 0.000 1.063 115 M CB 1.160 33.693 32.600 -0.112 0.000 1.841 115 M HN 0.005 nan 8.290 nan 0.000 0.455 116 K N 2.027 122.388 120.400 -0.065 0.000 2.211 116 K HA -0.173 4.204 4.320 0.096 0.000 0.204 116 K C 1.588 178.113 176.600 -0.125 0.000 1.047 116 K CA 1.293 57.541 56.287 -0.067 0.000 0.935 116 K CB -0.084 32.384 32.500 -0.053 0.000 0.728 116 K HN 0.612 nan 8.250 nan 0.000 0.452 117 R N 0.642 120.998 120.500 -0.240 0.000 2.356 117 R HA 0.045 4.443 4.340 0.096 0.000 0.234 117 R C 0.037 176.180 176.300 -0.260 0.000 0.929 117 R CA 0.009 55.841 56.100 -0.446 0.000 1.084 117 R CB -0.100 29.629 30.300 -0.951 0.000 1.105 117 R HN -0.037 nan 8.270 nan 0.000 0.515 118 V N -1.691 118.149 119.914 -0.124 0.000 2.555 118 V HA 0.361 4.539 4.120 0.096 0.000 0.302 118 V C 0.797 176.909 176.094 0.029 0.000 1.038 118 V CA -1.107 61.177 62.300 -0.027 0.000 0.887 118 V CB 2.168 33.989 31.823 -0.002 0.000 0.991 118 V HN 0.095 nan 8.190 nan 0.000 0.434 119 K N 3.351 123.787 120.400 0.060 0.000 2.098 119 K HA 0.372 4.749 4.320 0.096 0.000 0.203 119 K C 0.764 177.413 176.600 0.083 0.000 1.051 119 K CA 1.191 57.509 56.287 0.051 0.000 0.957 119 K CB 0.081 32.607 32.500 0.043 0.000 0.738 119 K HN 1.049 nan 8.250 nan 0.000 0.447 120 G N 0.672 109.582 108.800 0.183 0.000 2.659 120 G HA2 0.543 4.561 3.960 0.096 0.000 0.296 120 G HA3 0.543 4.561 3.960 0.096 0.000 0.296 120 G C -2.234 172.917 174.900 0.418 0.000 1.369 120 G CA -0.621 44.703 45.100 0.373 0.000 0.937 120 G HN 0.099 nan 8.290 nan 0.000 0.485 121 L N 0.908 122.466 121.223 0.559 0.000 2.482 121 L HA 0.708 5.105 4.340 0.096 0.000 0.269 121 L C -0.574 176.530 176.870 0.390 0.000 0.967 121 L CA -0.749 54.309 54.840 0.364 0.000 0.851 121 L CB 1.868 44.056 42.059 0.215 0.000 1.242 121 L HN 0.553 nan 8.230 nan 0.000 0.404 122 R N 4.449 125.196 120.500 0.412 0.000 2.439 122 R HA 0.495 4.893 4.340 0.096 0.000 0.310 122 R C -1.507 175.011 176.300 0.363 0.000 0.955 122 R CA -0.985 55.332 56.100 0.362 0.000 0.853 122 R CB 1.649 32.096 30.300 0.245 0.000 1.171 122 R HN 0.683 nan 8.270 nan 0.000 0.449 123 L N 4.988 126.402 121.223 0.319 0.000 2.385 123 L HA 0.157 4.555 4.340 0.096 0.000 0.281 123 L C 0.784 177.671 176.870 0.028 0.000 1.106 123 L CA 0.696 55.531 54.840 -0.007 0.000 0.856 123 L CB 0.802 42.863 42.059 0.003 0.000 1.186 123 L HN 0.667 nan 8.230 nan 0.000 0.453 124 E N 2.330 122.528 120.200 -0.003 0.000 2.216 124 E HA 0.107 4.514 4.350 0.096 0.000 0.192 124 E C -0.241 176.450 176.600 0.151 0.000 0.973 124 E CA 0.381 56.836 56.400 0.092 0.000 0.851 124 E CB 0.467 30.247 29.700 0.133 0.000 0.804 124 E HN 0.685 nan 8.360 nan 0.000 0.477 125 D N -0.846 119.593 120.400 0.064 0.000 2.663 125 D HA 0.321 5.018 4.640 0.096 0.000 0.233 125 D C -1.648 174.648 176.300 -0.006 0.000 1.240 125 D CA -0.453 53.635 54.000 0.147 0.000 0.774 125 D CB 1.371 42.301 40.800 0.217 0.000 1.443 125 D HN -0.139 nan 8.370 nan 0.000 0.441 126 L N 3.288 124.489 121.223 -0.037 0.000 2.406 126 L HA 0.353 4.751 4.340 0.096 0.000 0.270 126 L C -1.222 175.553 176.870 -0.158 0.000 0.982 126 L CA -1.005 53.738 54.840 -0.161 0.000 0.843 126 L CB 1.528 43.341 42.059 -0.410 0.000 1.225 126 L HN 0.462 nan 8.230 nan 0.000 0.412 127 Y N 4.614 124.888 120.300 -0.045 0.000 2.316 127 Y HA 0.448 5.054 4.550 0.095 0.000 0.331 127 Y C -1.109 174.920 175.900 0.215 0.000 1.083 127 Y CA -0.226 57.891 58.100 0.029 0.000 1.206 127 Y CB 0.695 39.228 38.460 0.123 0.000 1.195 127 Y HN 0.259 nan 8.280 nan 0.000 0.497 128 F N 8.053 127.511 119.950 -0.821 0.000 2.426 128 F HA 0.426 5.011 4.527 0.098 0.000 0.348 128 F C -2.157 173.095 175.800 -0.913 0.000 1.124 128 F CA -3.523 54.093 58.000 -0.641 0.000 1.008 128 F CB 1.210 39.992 39.000 -0.364 0.000 1.139 128 F HN 0.447 nan 8.300 nan 0.000 0.452 129 P HA 0.028 nan 4.420 nan 0.000 0.272 129 P C 0.803 178.050 177.300 -0.088 0.000 1.230 129 P CA -0.020 63.018 63.100 -0.103 0.000 0.788 129 P CB 1.091 32.856 31.700 0.109 0.000 0.949 130 E N 1.841 122.038 120.200 -0.006 0.000 2.114 130 E HA -0.293 4.114 4.350 0.096 0.000 0.199 130 E C 1.813 178.289 176.600 -0.207 0.000 1.008 130 E CA 1.779 58.118 56.400 -0.101 0.000 0.810 130 E CB -0.161 29.355 29.700 -0.307 0.000 0.739 130 E HN 0.365 nan 8.360 nan 0.000 0.456 131 K N -0.191 120.064 120.400 -0.243 0.000 2.074 131 K HA -0.201 4.176 4.320 0.096 0.000 0.209 131 K C 2.074 178.495 176.600 -0.298 0.000 1.048 131 K CA 1.459 57.546 56.287 -0.334 0.000 0.926 131 K CB -0.071 32.089 32.500 -0.567 0.000 0.713 131 K HN 0.120 nan 8.250 nan 0.000 0.444 132 L N 0.732 121.789 121.223 -0.277 0.000 2.131 132 L HA -0.078 4.319 4.340 0.096 0.000 0.206 132 L C 2.028 178.876 176.870 -0.036 0.000 1.087 132 L CA 0.869 55.539 54.840 -0.284 0.000 0.767 132 L CB -0.289 41.428 42.059 -0.571 0.000 0.917 132 L HN 0.224 nan 8.230 nan 0.000 0.441 133 I N -0.247 120.344 120.570 0.035 0.000 2.194 133 I HA -0.311 3.917 4.170 0.096 0.000 0.246 133 I C 2.319 178.541 176.117 0.175 0.000 1.093 133 I CA 1.515 62.925 61.300 0.183 0.000 1.355 133 I CB -0.944 37.146 38.000 0.149 0.000 1.046 133 I HN 0.344 nan 8.210 nan 0.000 0.413 134 R N 0.490 120.992 120.500 0.005 0.000 2.307 134 R HA -0.047 4.351 4.340 0.096 0.000 0.199 134 R C 1.546 177.807 176.300 -0.065 0.000 1.000 134 R CA 0.251 56.329 56.100 -0.036 0.000 1.023 134 R CB -0.052 30.171 30.300 -0.128 0.000 0.908 134 R HN 0.488 nan 8.270 nan 0.000 0.473 135 E N -0.278 119.850 120.200 -0.120 0.000 2.511 135 E HA -0.006 4.402 4.350 0.096 0.000 0.196 135 E C -0.470 175.891 176.600 -0.398 0.000 1.066 135 E CA 0.405 56.638 56.400 -0.278 0.000 0.871 135 E CB 0.224 29.675 29.700 -0.416 0.000 0.863 135 E HN 0.080 nan 8.360 nan 0.000 0.520 136 F N -0.460 119.474 119.950 -0.026 0.000 2.523 136 F HA 0.222 4.807 4.527 0.097 0.000 0.329 136 F C 1.181 176.991 175.800 0.016 0.000 1.061 136 F CA -0.894 57.114 58.000 0.013 0.000 0.967 136 F CB 1.350 40.381 39.000 0.052 0.000 1.218 136 F HN -0.247 nan 8.300 nan 0.000 0.480 137 D N 0.261 120.799 120.400 0.229 0.000 2.324 137 D HA 0.240 4.938 4.640 0.096 0.000 0.212 137 D C 1.130 177.502 176.300 0.119 0.000 0.984 137 D CA 1.300 55.375 54.000 0.125 0.000 0.885 137 D CB 0.359 41.204 40.800 0.076 0.000 0.996 137 D HN 0.725 nan 8.370 nan 0.000 0.505 138 G N 1.320 110.208 108.800 0.146 0.000 2.741 138 G HA2 -0.204 3.813 3.960 0.096 0.000 0.222 138 G HA3 -0.204 3.813 3.960 0.096 0.000 0.222 138 G C -2.668 172.264 174.900 0.053 0.000 1.364 138 G CA -0.988 44.161 45.100 0.082 0.000 0.866 138 G HN -0.022 nan 8.290 nan 0.000 0.555 139 P HA 0.408 nan 4.420 nan 0.000 0.267 139 P C 0.844 178.165 177.300 0.034 0.000 1.205 139 P CA 0.850 63.970 63.100 0.034 0.000 0.765 139 P CB 0.951 32.657 31.700 0.011 0.000 0.828 140 A N 2.654 125.513 122.820 0.065 0.000 1.930 140 A HA -0.120 4.258 4.320 0.096 0.000 0.217 140 A C 1.425 178.935 177.584 -0.124 0.000 1.175 140 A CA 1.529 53.557 52.037 -0.015 0.000 0.627 140 A CB -1.162 17.855 19.000 0.030 0.000 0.815 140 A HN 0.503 nan 8.150 nan 0.000 0.443 141 F N -1.284 118.642 119.950 -0.039 0.000 2.390 141 F HA 0.405 4.989 4.527 0.096 0.000 0.281 141 F C 1.819 177.594 175.800 -0.041 0.000 1.016 141 F CA 0.740 58.719 58.000 -0.035 0.000 1.286 141 F CB -0.532 38.444 39.000 -0.040 0.000 1.134 141 F HN 0.472 nan 8.300 nan 0.000 0.597 142 G N 1.222 110.118 108.800 0.160 0.000 2.692 142 G HA2 -0.298 3.719 3.960 0.096 0.000 0.248 142 G HA3 -0.298 3.719 3.960 0.096 0.000 0.248 142 G C 0.745 175.631 174.900 -0.023 0.000 1.340 142 G CA -0.002 45.110 45.100 0.020 0.000 0.896 142 G HN 0.268 nan 8.290 nan 0.000 0.570 143 I N 0.533 120.957 120.570 -0.244 0.000 2.163 143 I HA -0.096 4.132 4.170 0.096 0.000 0.243 143 I C 3.340 179.320 176.117 -0.228 0.000 1.085 143 I CA 2.793 63.755 61.300 -0.563 0.000 1.347 143 I CB -0.986 36.508 38.000 -0.843 0.000 1.044 143 I HN 0.915 nan 8.210 nan 0.000 0.408 144 E N 1.259 121.383 120.200 -0.126 0.000 2.058 144 E HA -0.181 4.226 4.350 0.096 0.000 0.194 144 E C 2.342 178.974 176.600 0.053 0.000 0.997 144 E CA 1.553 57.931 56.400 -0.036 0.000 0.801 144 E CB -1.640 28.035 29.700 -0.041 0.000 0.746 144 E HN 0.628 nan 8.360 nan 0.000 0.450 145 G N -0.080 108.778 108.800 0.097 0.000 2.422 145 G HA2 -0.077 3.941 3.960 0.096 0.000 0.218 145 G HA3 -0.077 3.941 3.960 0.096 0.000 0.218 145 G C 1.910 177.018 174.900 0.347 0.000 1.146 145 G CA 1.280 46.520 45.100 0.234 0.000 0.769 145 G HN 0.462 nan 8.290 nan 0.000 0.547 146 V N 0.244 120.335 119.914 0.295 0.000 2.488 146 V HA -0.028 4.149 4.120 0.096 0.000 0.246 146 V C 2.827 179.100 176.094 0.298 0.000 1.046 146 V CA 1.343 63.826 62.300 0.306 0.000 1.053 146 V CB -0.363 31.708 31.823 0.414 0.000 0.679 146 V HN 0.267 nan 8.190 nan 0.000 0.458 147 R N 0.485 121.160 120.500 0.292 0.000 2.096 147 R HA -0.177 4.221 4.340 0.096 0.000 0.235 147 R C 2.417 178.816 176.300 0.165 0.000 1.127 147 R CA 1.665 57.909 56.100 0.240 0.000 0.968 147 R CB -0.308 30.108 30.300 0.195 0.000 0.861 147 R HN 0.539 nan 8.270 nan 0.000 0.440 148 K N 1.276 121.764 120.400 0.147 0.000 2.057 148 K HA -0.137 4.240 4.320 0.096 0.000 0.206 148 K C 2.171 178.851 176.600 0.133 0.000 1.050 148 K CA 1.458 57.817 56.287 0.120 0.000 0.935 148 K CB -0.144 32.416 32.500 0.101 0.000 0.715 148 K HN 0.110 nan 8.250 nan 0.000 0.439 149 M N 0.722 120.425 119.600 0.171 0.000 2.159 149 M HA -0.116 4.422 4.480 0.096 0.000 0.263 149 M C 1.260 177.642 176.300 0.136 0.000 1.063 149 M CA 1.558 56.954 55.300 0.160 0.000 1.110 149 M CB 0.059 32.759 32.600 0.166 0.000 1.374 149 M HN 0.215 nan 8.290 nan 0.000 0.411 150 L N 0.105 121.416 121.223 0.146 0.000 2.607 150 L HA 0.165 4.562 4.340 0.096 0.000 0.228 150 L C 0.134 177.065 176.870 0.101 0.000 1.123 150 L CA 0.038 54.953 54.840 0.126 0.000 0.890 150 L CB -0.164 41.979 42.059 0.140 0.000 1.103 150 L HN 0.365 nan 8.230 nan 0.000 0.468 151 E N 1.058 121.318 120.200 0.101 0.000 2.328 151 E HA -0.226 4.182 4.350 0.096 0.000 0.233 151 E C -0.318 176.329 176.600 0.078 0.000 1.219 151 E CA 0.357 56.806 56.400 0.081 0.000 0.717 151 E CB -1.379 28.360 29.700 0.065 0.000 1.210 151 E HN 0.472 nan 8.360 nan 0.000 0.381 152 I N 0.613 121.241 120.570 0.096 0.000 2.411 152 I HA 0.149 4.377 4.170 0.096 0.000 0.284 152 I C 1.191 177.371 176.117 0.105 0.000 1.012 152 I CA -0.492 60.863 61.300 0.092 0.000 1.119 152 I CB 1.418 39.477 38.000 0.099 0.000 1.261 152 I HN -0.008 nan 8.210 nan 0.000 0.448 153 K N 3.558 124.006 120.400 0.080 0.000 2.166 153 K HA 0.010 4.388 4.320 0.096 0.000 0.201 153 K C 0.449 177.093 176.600 0.074 0.000 1.052 153 K CA 1.126 57.456 56.287 0.073 0.000 0.969 153 K CB 0.519 33.049 32.500 0.051 0.000 0.761 153 K HN 0.610 nan 8.250 nan 0.000 0.459 154 D N -0.175 120.266 120.400 0.069 0.000 2.680 154 D HA 0.003 4.701 4.640 0.096 0.000 0.295 154 D C 0.138 176.479 176.300 0.068 0.000 1.097 154 D CA 0.038 54.074 54.000 0.060 0.000 0.952 154 D CB 0.310 41.131 40.800 0.037 0.000 1.491 154 D HN 0.192 nan 8.370 nan 0.000 0.486 155 R N 2.567 123.100 120.500 0.055 0.000 2.694 155 R HA 0.309 4.707 4.340 0.096 0.000 0.268 155 R C -2.420 173.919 176.300 0.065 0.000 1.061 155 R CA -0.976 55.149 56.100 0.042 0.000 1.133 155 R CB -0.772 29.541 30.300 0.021 0.000 1.020 155 R HN -0.095 nan 8.270 nan 0.000 0.475 156 P HA -0.022 nan 4.420 nan 0.000 0.270 156 P C -0.272 177.041 177.300 0.022 0.000 1.227 156 P CA -0.087 63.034 63.100 0.034 0.000 0.788 156 P CB 0.373 32.080 31.700 0.010 0.000 0.926 157 I N 1.432 121.974 120.570 -0.045 0.000 2.428 157 I HA 0.188 4.415 4.170 0.096 0.000 0.289 157 I C 0.188 176.386 176.117 0.134 0.000 1.019 157 I CA -0.556 60.749 61.300 0.008 0.000 1.351 157 I CB -0.423 37.501 38.000 -0.127 0.000 1.412 157 I HN 0.395 nan 8.210 nan 0.000 0.513 158 Y N 4.653 124.946 120.300 -0.012 0.000 2.376 158 Y HA 0.782 5.389 4.550 0.095 0.000 0.340 158 Y C -0.245 175.384 175.900 -0.452 0.000 0.965 158 Y CA -0.968 57.055 58.100 -0.128 0.000 1.078 158 Y CB 1.782 40.158 38.460 -0.140 0.000 1.193 158 Y HN 0.687 nan 8.280 nan 0.000 0.452 159 G N 2.871 110.888 108.800 -1.305 0.000 2.682 159 G HA2 0.616 4.633 3.960 0.096 0.000 0.290 159 G HA3 0.616 4.633 3.960 0.096 0.000 0.290 159 G C -2.402 171.734 174.900 -1.273 0.000 1.425 159 G CA -0.884 42.794 45.100 -2.369 0.000 0.807 159 G HN 0.651 nan 8.290 nan 0.000 0.482 160 V N -0.265 119.090 119.914 -0.932 0.000 2.760 160 V HA 0.560 4.738 4.120 0.096 0.000 0.309 160 V C -0.447 175.552 176.094 -0.157 0.000 1.077 160 V CA -0.770 61.298 62.300 -0.387 0.000 0.910 160 V CB 1.859 33.487 31.823 -0.324 0.000 1.008 160 V HN 0.619 nan 8.190 nan 0.000 0.424 161 V N 6.035 125.933 119.914 -0.027 0.000 2.350 161 V HA 0.356 4.534 4.120 0.096 0.000 0.276 161 V C -2.263 173.860 176.094 0.047 0.000 1.028 161 V CA -1.941 60.394 62.300 0.059 0.000 0.860 161 V CB 1.657 33.541 31.823 0.103 0.000 0.990 161 V HN 0.742 nan 8.190 nan 0.000 0.453 162 P HA 0.154 nan 4.420 nan 0.000 0.265 162 P C -0.667 176.642 177.300 0.016 0.000 1.193 162 P CA 0.099 63.182 63.100 -0.028 0.000 0.765 162 P CB 0.419 32.023 31.700 -0.161 0.000 0.823 163 K N 3.384 123.773 120.400 -0.018 0.000 2.378 163 K HA 0.442 4.820 4.320 0.096 0.000 0.252 163 K C -2.426 174.177 176.600 0.004 0.000 0.931 163 K CA -1.990 54.317 56.287 0.033 0.000 0.794 163 K CB 1.266 33.791 32.500 0.041 0.000 1.181 163 K HN 0.320 nan 8.250 nan 0.000 0.425 164 P HA 0.083 nan 4.420 nan 0.000 0.268 164 P C 0.361 177.774 177.300 0.189 0.000 1.208 164 P CA -0.105 63.057 63.100 0.104 0.000 0.777 164 P CB 0.977 32.735 31.700 0.097 0.000 0.875 165 K N 0.297 120.778 120.400 0.136 0.000 2.001 165 K HA -0.099 4.278 4.320 0.096 0.000 0.214 165 K C 1.118 177.815 176.600 0.161 0.000 1.050 165 K CA 1.870 58.239 56.287 0.137 0.000 0.934 165 K CB -0.481 32.061 32.500 0.070 0.000 0.718 165 K HN 0.535 nan 8.250 nan 0.000 0.443 166 V N -5.549 114.408 119.914 0.071 0.000 3.126 166 V HA 0.786 4.963 4.120 0.096 0.000 0.314 166 V C 0.435 176.456 176.094 -0.121 0.000 1.138 166 V CA -0.288 61.986 62.300 -0.044 0.000 1.034 166 V CB 1.502 33.330 31.823 0.010 0.000 1.075 166 V HN 0.530 nan 8.190 nan 0.000 0.442 167 G N 0.254 108.825 108.800 -0.382 0.000 2.192 167 G HA2 -0.133 3.885 3.960 0.096 0.000 0.193 167 G HA3 -0.133 3.885 3.960 0.096 0.000 0.193 167 G C -0.386 174.395 174.900 -0.199 0.000 0.999 167 G CA 0.252 45.079 45.100 -0.455 0.000 0.659 167 G HN 2.209 nan 8.290 nan 0.000 0.503 168 Y N 1.027 121.263 120.300 -0.107 0.000 2.549 168 Y HA 0.846 5.454 4.550 0.095 0.000 0.339 168 Y C 0.332 176.242 175.900 0.015 0.000 1.053 168 Y CA -1.067 57.014 58.100 -0.031 0.000 1.105 168 Y CB 1.198 39.666 38.460 0.015 0.000 1.258 168 Y HN 0.536 nan 8.280 nan 0.000 0.478 169 S N 0.212 116.030 115.700 0.196 0.000 2.687 169 S HA 0.481 5.008 4.470 0.096 0.000 0.283 169 S C -2.301 172.431 174.600 0.220 0.000 1.170 169 S CA -1.527 56.739 58.200 0.111 0.000 1.008 169 S CB 1.752 65.007 63.200 0.093 0.000 1.026 169 S HN 0.566 nan 8.310 nan 0.000 0.541 170 P HA -0.020 nan 4.420 nan 0.000 0.218 170 P C 0.737 178.152 177.300 0.193 0.000 1.149 170 P CA 1.117 64.321 63.100 0.173 0.000 0.817 170 P CB 0.021 31.749 31.700 0.047 0.000 0.785 171 E N -0.144 120.127 120.200 0.118 0.000 2.051 171 E HA -0.136 4.271 4.350 0.096 0.000 0.189 171 E C 1.950 178.593 176.600 0.071 0.000 0.979 171 E CA 0.990 57.430 56.400 0.068 0.000 0.803 171 E CB -0.736 28.990 29.700 0.043 0.000 0.761 171 E HN 0.348 nan 8.360 nan 0.000 0.451 172 E N 0.186 120.454 120.200 0.114 0.000 2.058 172 E HA -0.210 4.198 4.350 0.096 0.000 0.194 172 E C 1.801 178.455 176.600 0.090 0.000 0.997 172 E CA 1.129 57.587 56.400 0.097 0.000 0.801 172 E CB -0.272 29.509 29.700 0.136 0.000 0.746 172 E HN 0.211 nan 8.360 nan 0.000 0.450 173 F N 2.119 122.086 119.950 0.030 0.000 2.202 173 F HA -0.216 4.369 4.527 0.096 0.000 0.301 173 F C 2.170 177.920 175.800 -0.083 0.000 1.082 173 F CA 1.805 59.780 58.000 -0.043 0.000 1.313 173 F CB -0.077 38.998 39.000 0.125 0.000 1.024 173 F HN -0.027 nan 8.300 nan 0.000 0.495 174 E N 0.633 120.730 120.200 -0.172 0.000 2.051 174 E HA -0.257 4.150 4.350 0.096 0.000 0.192 174 E C 2.446 178.886 176.600 -0.268 0.000 0.991 174 E CA 2.108 58.335 56.400 -0.288 0.000 0.799 174 E CB -0.225 29.398 29.700 -0.128 0.000 0.748 174 E HN 0.427 nan 8.360 nan 0.000 0.449 175 K N 0.933 121.237 120.400 -0.161 0.000 2.026 175 K HA -0.129 4.249 4.320 0.096 0.000 0.208 175 K C 2.056 178.587 176.600 -0.117 0.000 1.048 175 K CA 1.418 57.651 56.287 -0.091 0.000 0.929 175 K CB -1.322 31.143 32.500 -0.059 0.000 0.713 175 K HN 0.220 nan 8.250 nan 0.000 0.439 176 L N 0.531 121.638 121.223 -0.194 0.000 1.990 176 L HA -0.118 4.280 4.340 0.096 0.000 0.213 176 L C 2.785 179.476 176.870 -0.299 0.000 1.072 176 L CA 2.622 57.327 54.840 -0.225 0.000 0.755 176 L CB -0.771 41.145 42.059 -0.238 0.000 0.889 176 L HN 0.438 nan 8.230 nan 0.000 0.432 177 A N -1.578 120.942 122.820 -0.500 0.000 1.877 177 A HA -0.302 4.076 4.320 0.096 0.000 0.216 177 A C 2.306 179.710 177.584 -0.301 0.000 1.186 177 A CA 1.894 53.615 52.037 -0.527 0.000 0.620 177 A CB -1.297 17.156 19.000 -0.911 0.000 0.822 177 A HN 0.669 nan 8.150 nan 0.000 0.443 178 Y N 1.270 121.371 120.300 -0.333 0.000 2.128 178 Y HA -0.238 4.369 4.550 0.096 0.000 0.284 178 Y C 1.890 177.681 175.900 -0.181 0.000 1.154 178 Y CA 2.082 60.046 58.100 -0.227 0.000 1.149 178 Y CB -0.258 38.088 38.460 -0.191 0.000 0.976 178 Y HN 0.365 nan 8.280 nan 0.000 0.505 179 D N 0.098 120.334 120.400 -0.274 0.000 2.097 179 D HA -0.171 4.527 4.640 0.096 0.000 0.197 179 D C 2.407 178.536 176.300 -0.284 0.000 0.984 179 D CA 1.613 55.430 54.000 -0.304 0.000 0.826 179 D CB -0.527 40.182 40.800 -0.152 0.000 0.973 179 D HN 0.396 nan 8.370 nan 0.000 0.460 180 L N 0.428 121.504 121.223 -0.245 0.000 2.012 180 L HA -0.172 4.225 4.340 0.096 0.000 0.210 180 L C 2.641 179.359 176.870 -0.252 0.000 1.073 180 L CA 0.883 55.587 54.840 -0.228 0.000 0.748 180 L CB -0.441 41.473 42.059 -0.242 0.000 0.891 180 L HN 0.044 nan 8.230 nan 0.000 0.431 181 L N -1.124 119.930 121.223 -0.282 0.000 2.093 181 L HA -0.157 4.240 4.340 0.096 0.000 0.208 181 L C 2.640 179.363 176.870 -0.244 0.000 1.085 181 L CA 0.946 55.634 54.840 -0.253 0.000 0.755 181 L CB -0.429 41.498 42.059 -0.221 0.000 0.904 181 L HN 0.200 nan 8.230 nan 0.000 0.435 182 S N -0.355 115.138 115.700 -0.345 0.000 2.447 182 S HA -0.073 4.455 4.470 0.096 0.000 0.233 182 S C 1.326 175.798 174.600 -0.215 0.000 1.006 182 S CA 0.813 58.813 58.200 -0.334 0.000 0.957 182 S CB -0.196 62.662 63.200 -0.569 0.000 0.773 182 S HN 0.454 nan 8.310 nan 0.000 0.507 183 N N 0.106 118.691 118.700 -0.192 0.000 2.279 183 N HA 0.223 5.020 4.740 0.096 0.000 0.226 183 N C 0.958 176.432 175.510 -0.059 0.000 1.126 183 N CA 0.600 53.578 53.050 -0.119 0.000 0.846 183 N CB 1.177 39.593 38.487 -0.119 0.000 1.050 183 N HN 0.503 nan 8.380 nan 0.000 0.502 184 G N 0.463 109.226 108.800 -0.060 0.000 2.428 184 G HA2 -0.207 3.810 3.960 0.096 0.000 0.199 184 G HA3 -0.207 3.810 3.960 0.096 0.000 0.199 184 G C 0.252 175.159 174.900 0.012 0.000 1.005 184 G CA -0.110 44.996 45.100 0.010 0.000 0.671 184 G HN 0.458 nan 8.290 nan 0.000 0.485 185 A N 0.927 123.666 122.820 -0.135 0.000 2.546 185 A HA 0.472 4.849 4.320 0.096 0.000 0.243 185 A C 1.126 178.477 177.584 -0.388 0.000 1.063 185 A CA 1.100 52.819 52.037 -0.530 0.000 0.757 185 A CB 0.192 18.788 19.000 -0.673 0.000 0.991 185 A HN 0.244 nan 8.150 nan 0.000 0.503 186 D N -0.016 120.135 120.400 -0.414 0.000 2.289 186 D HA 0.109 4.807 4.640 0.096 0.000 0.207 186 D C -0.093 176.116 176.300 -0.150 0.000 0.966 186 D CA 1.736 55.631 54.000 -0.175 0.000 0.868 186 D CB 0.040 40.829 40.800 -0.018 0.000 0.943 186 D HN 0.730 nan 8.370 nan 0.000 0.514 187 Y N -2.055 117.996 120.300 -0.415 0.000 2.592 187 Y HA 0.484 5.091 4.550 0.095 0.000 0.334 187 Y C -0.818 174.804 175.900 -0.464 0.000 1.136 187 Y CA -1.424 56.386 58.100 -0.483 0.000 1.042 187 Y CB 0.610 38.549 38.460 -0.869 0.000 1.325 187 Y HN -0.400 nan 8.280 nan 0.000 0.457 191 D N 1.069 121.506 120.400 0.061 0.000 2.400 191 D HA -0.030 4.667 4.640 0.096 0.000 0.238 191 D C 1.404 177.640 176.300 -0.107 0.000 1.157 191 D CA 0.102 54.102 54.000 0.001 0.000 0.889 191 D CB 1.108 41.931 40.800 0.037 0.000 1.199 191 D HN 0.403 nan 8.370 nan 0.000 0.436 192 E N 2.252 122.294 120.200 -0.262 0.000 2.268 192 E HA -0.209 4.199 4.350 0.096 0.000 0.195 192 E C 0.692 177.171 176.600 -0.202 0.000 0.995 192 E CA 0.908 57.059 56.400 -0.415 0.000 0.836 192 E CB -0.297 28.848 29.700 -0.926 0.000 0.763 192 E HN 0.474 nan 8.360 nan 0.000 0.491 193 N N 0.942 119.571 118.700 -0.119 0.000 2.270 193 N HA 0.015 4.812 4.740 0.096 0.000 0.198 193 N C 0.107 175.586 175.510 -0.052 0.000 1.117 193 N CA -0.297 52.713 53.050 -0.066 0.000 0.845 193 N CB -0.126 38.341 38.487 -0.032 0.000 0.980 193 N HN 0.076 nan 8.380 nan 0.000 0.486 194 L N 2.326 123.514 121.223 -0.060 0.000 2.282 194 L HA 0.340 4.737 4.340 0.096 0.000 0.287 194 L C 0.852 177.687 176.870 -0.057 0.000 1.075 194 L CA 0.022 54.819 54.840 -0.072 0.000 0.839 194 L CB 0.281 42.297 42.059 -0.072 0.000 1.219 194 L HN 0.275 nan 8.230 nan 0.000 0.434 195 T N -0.157 114.352 114.554 -0.076 0.000 2.589 195 T HA 0.251 4.658 4.350 0.096 0.000 0.178 195 T C 0.525 175.210 174.700 -0.026 0.000 0.708 195 T CA 0.205 62.283 62.100 -0.038 0.000 1.734 195 T CB 0.056 68.889 68.868 -0.058 0.000 2.792 195 T HN 0.319 nan 8.240 nan 0.000 0.406 196 S N 2.997 118.650 115.700 -0.077 0.000 2.300 196 S HA 0.445 4.973 4.470 0.096 0.000 0.172 196 S C -2.697 171.792 174.600 -0.184 0.000 1.484 196 S CA -1.274 56.878 58.200 -0.081 0.000 1.265 196 S CB 0.000 63.205 63.200 0.009 0.000 1.313 196 S HN 0.505 nan 8.310 nan 0.000 0.387 197 P HA 0.200 nan 4.420 nan 0.000 0.276 197 P C 1.582 178.559 177.300 -0.539 0.000 1.261 197 P CA -0.712 62.071 63.100 -0.529 0.000 0.800 197 P CB 0.306 31.366 31.700 -1.067 0.000 1.066 198 W N 1.734 122.857 121.300 -0.295 0.000 2.321 198 W HA -0.260 4.458 4.660 0.096 0.000 0.306 198 W C 1.600 178.042 176.519 -0.127 0.000 1.217 198 W CA 1.470 58.733 57.345 -0.137 0.000 1.257 198 W CB -2.192 27.257 29.460 -0.019 0.000 1.145 198 W HN 0.393 nan 8.180 nan 0.000 0.509 199 Y N 0.488 120.090 120.300 -1.163 0.000 2.616 199 Y HA 0.254 4.862 4.550 0.095 0.000 0.296 199 Y C 0.664 176.259 175.900 -0.507 0.000 1.154 199 Y CA 0.846 58.288 58.100 -1.097 0.000 1.325 199 Y CB -1.039 36.421 38.460 -1.668 0.000 1.007 199 Y HN -0.083 nan 8.280 nan 0.000 0.542 200 N N 1.100 119.424 118.700 -0.626 0.000 2.976 200 N HA 0.092 4.889 4.740 0.096 0.000 0.220 200 N C -1.533 173.792 175.510 -0.309 0.000 1.428 200 N CA -0.300 52.509 53.050 -0.401 0.000 0.748 200 N CB 0.620 38.837 38.487 -0.450 0.000 1.484 200 N HN 0.051 nan 8.380 nan 0.000 0.578 201 R N 1.601 122.004 120.500 -0.162 0.000 2.491 201 R HA 0.118 4.516 4.340 0.096 0.000 0.283 201 R C 1.320 177.625 176.300 0.010 0.000 1.072 201 R CA -0.350 55.717 56.100 -0.055 0.000 1.048 201 R CB 0.084 30.383 30.300 -0.002 0.000 0.983 201 R HN 0.488 nan 8.270 nan 0.000 0.450 202 F N 3.243 123.158 119.950 -0.058 0.000 2.120 202 F HA -0.310 4.274 4.527 0.095 0.000 0.300 202 F C 2.428 178.265 175.800 0.062 0.000 1.095 202 F CA 2.678 60.689 58.000 0.019 0.000 1.249 202 F CB 0.069 39.076 39.000 0.012 0.000 0.995 202 F HN 0.742 nan 8.300 nan 0.000 0.480 203 E N 0.511 120.881 120.200 0.284 0.000 2.110 203 E HA -0.227 4.181 4.350 0.096 0.000 0.193 203 E C 1.884 178.506 176.600 0.036 0.000 0.988 203 E CA 1.598 58.107 56.400 0.182 0.000 0.804 203 E CB -0.968 28.822 29.700 0.150 0.000 0.745 203 E HN 0.718 nan 8.360 nan 0.000 0.458 204 E N -0.034 120.169 120.200 0.005 0.000 2.017 204 E HA -0.230 4.178 4.350 0.096 0.000 0.193 204 E C 2.513 179.058 176.600 -0.091 0.000 0.997 204 E CA 1.532 57.913 56.400 -0.031 0.000 0.804 204 E CB -0.273 29.414 29.700 -0.023 0.000 0.757 204 E HN 0.679 nan 8.360 nan 0.000 0.448 205 R N 1.002 121.408 120.500 -0.157 0.000 2.148 205 R HA 0.031 4.429 4.340 0.096 0.000 0.227 205 R C 2.261 178.278 176.300 -0.471 0.000 1.103 205 R CA 1.103 57.043 56.100 -0.266 0.000 0.983 205 R CB -0.374 29.692 30.300 -0.391 0.000 0.874 205 R HN 0.058 nan 8.270 nan 0.000 0.451 206 A N 2.766 125.372 122.820 -0.356 0.000 1.877 206 A HA -0.236 4.141 4.320 0.096 0.000 0.216 206 A C 2.138 179.639 177.584 -0.138 0.000 1.186 206 A CA 1.666 53.575 52.037 -0.215 0.000 0.620 206 A CB -0.476 18.520 19.000 -0.007 0.000 0.822 206 A HN 0.703 nan 8.150 nan 0.000 0.443 207 E N -0.302 119.846 120.200 -0.087 0.000 2.152 207 E HA -0.084 4.324 4.350 0.096 0.000 0.192 207 E C 1.928 178.475 176.600 -0.088 0.000 0.983 207 E CA 0.968 57.336 56.400 -0.054 0.000 0.818 207 E CB -0.461 29.226 29.700 -0.022 0.000 0.758 207 E HN 0.620 nan 8.360 nan 0.000 0.467 208 I N 0.782 121.280 120.570 -0.120 0.000 2.127 208 I HA -0.274 3.954 4.170 0.096 0.000 0.241 208 I C 2.605 178.613 176.117 -0.181 0.000 1.075 208 I CA 1.145 62.369 61.300 -0.127 0.000 1.334 208 I CB -0.235 37.711 38.000 -0.089 0.000 1.040 208 I HN 0.167 nan 8.210 nan 0.000 0.405 209 M N 0.274 119.695 119.600 -0.298 0.000 2.117 209 M HA -0.164 4.373 4.480 0.096 0.000 0.262 209 M C 2.598 178.816 176.300 -0.137 0.000 1.065 209 M CA 1.945 57.046 55.300 -0.332 0.000 1.114 209 M CB -1.512 30.660 32.600 -0.713 0.000 1.361 209 M HN 0.311 nan 8.290 nan 0.000 0.408 210 A N 0.737 123.509 122.820 -0.080 0.000 1.873 210 A HA -0.251 4.127 4.320 0.096 0.000 0.218 210 A C 2.529 180.099 177.584 -0.024 0.000 1.193 210 A CA 3.427 55.458 52.037 -0.009 0.000 0.629 210 A CB -1.149 17.856 19.000 0.008 0.000 0.826 210 A HN 0.490 nan 8.150 nan 0.000 0.447 211 K N -0.130 120.240 120.400 -0.050 0.000 2.002 211 K HA -0.001 4.376 4.320 0.096 0.000 0.209 211 K C 1.930 178.498 176.600 -0.052 0.000 1.048 211 K CA 1.590 57.846 56.287 -0.051 0.000 0.930 211 K CB -1.151 31.309 32.500 -0.067 0.000 0.714 211 K HN 0.551 nan 8.250 nan 0.000 0.438 212 I N 0.429 120.953 120.570 -0.077 0.000 2.208 212 I HA -0.248 3.980 4.170 0.096 0.000 0.245 212 I C 2.568 178.680 176.117 -0.009 0.000 1.097 212 I CA 1.460 62.730 61.300 -0.050 0.000 1.363 212 I CB -0.253 37.683 38.000 -0.106 0.000 1.051 212 I HN 0.264 nan 8.210 nan 0.000 0.413 213 I N 0.443 121.000 120.570 -0.022 0.000 2.252 213 I HA -0.285 3.943 4.170 0.096 0.000 0.245 213 I C 2.063 178.191 176.117 0.019 0.000 1.102 213 I CA 1.287 62.590 61.300 0.006 0.000 1.385 213 I CB -0.481 37.540 38.000 0.034 0.000 1.064 213 I HN 0.239 nan 8.210 nan 0.000 0.414 214 D N 0.914 121.323 120.400 0.015 0.000 2.097 214 D HA -0.205 4.493 4.640 0.096 0.000 0.195 214 D C 2.071 178.383 176.300 0.020 0.000 0.989 214 D CA 1.212 55.222 54.000 0.017 0.000 0.827 214 D CB -0.204 40.602 40.800 0.010 0.000 0.966 214 D HN 0.233 nan 8.370 nan 0.000 0.456 215 K N 0.666 121.078 120.400 0.020 0.000 2.009 215 K HA -0.119 4.259 4.320 0.096 0.000 0.210 215 K C 2.036 178.680 176.600 0.073 0.000 1.049 215 K CA 1.008 57.318 56.287 0.038 0.000 0.929 215 K CB -0.101 32.415 32.500 0.026 0.000 0.714 215 K HN -0.075 nan 8.250 nan 0.000 0.440 216 V N 1.771 121.735 119.914 0.084 0.000 2.407 216 V HA -0.205 3.973 4.120 0.096 0.000 0.248 216 V C 1.983 178.084 176.094 0.012 0.000 1.055 216 V CA 1.842 64.169 62.300 0.044 0.000 1.049 216 V CB -0.428 31.385 31.823 -0.018 0.000 0.662 216 V HN 0.393 nan 8.190 nan 0.000 0.455 217 E N -0.149 120.061 120.200 0.016 0.000 2.204 217 E HA -0.204 4.203 4.350 0.096 0.000 0.195 217 E C 2.092 178.703 176.600 0.018 0.000 0.990 217 E CA 0.973 57.383 56.400 0.016 0.000 0.821 217 E CB -0.179 29.535 29.700 0.024 0.000 0.750 217 E HN 0.622 nan 8.360 nan 0.000 0.477 218 N N 0.703 119.416 118.700 0.022 0.000 2.173 218 N HA -0.132 4.665 4.740 0.096 0.000 0.184 218 N C 1.557 177.078 175.510 0.019 0.000 1.025 218 N CA 0.836 53.898 53.050 0.020 0.000 0.852 218 N CB 0.220 38.719 38.487 0.020 0.000 0.998 218 N HN 0.185 nan 8.380 nan 0.000 0.427 219 E N -0.624 119.591 120.200 0.025 0.000 2.152 219 E HA -0.098 4.310 4.350 0.096 0.000 0.192 219 E C 1.706 178.309 176.600 0.006 0.000 0.983 219 E CA 1.455 57.868 56.400 0.023 0.000 0.818 219 E CB 0.089 29.816 29.700 0.046 0.000 0.758 219 E HN 0.480 nan 8.360 nan 0.000 0.467 220 T N -3.824 110.728 114.554 -0.003 0.000 3.014 220 T HA 0.252 4.660 4.350 0.096 0.000 0.250 220 T C 1.616 176.315 174.700 -0.002 0.000 1.060 220 T CA 0.448 62.541 62.100 -0.012 0.000 1.040 220 T CB 0.716 69.565 68.868 -0.031 0.000 0.971 220 T HN 0.239 nan 8.240 nan 0.000 0.497 221 G N 1.283 110.086 108.800 0.005 0.000 2.168 221 G HA2 -0.241 3.777 3.960 0.096 0.000 0.263 221 G HA3 -0.241 3.777 3.960 0.096 0.000 0.263 221 G C -0.228 174.680 174.900 0.014 0.000 0.977 221 G CA 0.369 45.475 45.100 0.011 0.000 0.659 221 G HN 0.678 nan 8.290 nan 0.000 0.533 222 E N 0.321 120.526 120.200 0.008 0.000 2.214 222 E HA 0.447 4.854 4.350 0.096 0.000 0.274 222 E C 0.058 176.668 176.600 0.017 0.000 0.977 222 E CA -0.884 55.523 56.400 0.012 0.000 0.827 222 E CB 0.977 30.677 29.700 0.000 0.000 1.130 222 E HN 0.002 nan 8.360 nan 0.000 0.394 223 K N 2.771 123.190 120.400 0.032 0.000 2.249 223 K HA 0.276 4.654 4.320 0.096 0.000 0.280 223 K C -0.148 176.477 176.600 0.042 0.000 1.033 223 K CA -0.202 56.112 56.287 0.045 0.000 0.946 223 K CB 0.791 33.330 32.500 0.065 0.000 1.005 223 K HN 0.304 nan 8.250 nan 0.000 0.469 224 K N 0.794 121.221 120.400 0.045 0.000 2.395 224 K HA 0.544 4.922 4.320 0.096 0.000 0.245 224 K C -0.020 176.632 176.600 0.087 0.000 1.017 224 K CA -0.691 55.618 56.287 0.037 0.000 0.852 224 K CB 2.110 34.609 32.500 -0.002 0.000 1.311 224 K HN 0.633 nan 8.250 nan 0.000 0.452 225 T N -0.837 113.772 114.554 0.092 0.000 2.711 225 T HA 0.567 4.974 4.350 0.096 0.000 0.302 225 T C -2.197 172.607 174.700 0.173 0.000 1.373 225 T CA -0.601 61.602 62.100 0.172 0.000 1.000 225 T CB 0.857 69.879 68.868 0.257 0.000 1.483 225 T HN 0.555 nan 8.240 nan 0.000 0.499 226 W N 2.660 123.968 121.300 0.013 0.000 3.211 226 W HA 0.657 5.375 4.660 0.097 0.000 0.335 226 W C -2.328 174.280 176.519 0.149 0.000 1.113 226 W CA -1.738 55.591 57.345 -0.026 0.000 1.235 226 W CB 0.917 30.395 29.460 0.030 0.000 1.365 226 W HN 0.420 nan 8.180 nan 0.000 0.476 227 F N 5.898 125.587 119.950 -0.436 0.000 2.406 227 F HA 0.554 5.138 4.527 0.096 0.000 0.358 227 F C 0.849 176.128 175.800 -0.869 0.000 1.161 227 F CA -1.509 56.139 58.000 -0.588 0.000 1.185 227 F CB -0.414 38.263 39.000 -0.539 0.000 1.421 227 F HN 0.455 nan 8.300 nan 0.000 0.576 228 A N 2.909 125.116 122.820 -1.022 0.000 2.309 228 A HA 0.332 4.710 4.320 0.096 0.000 0.290 228 A C 0.348 177.756 177.584 -0.293 0.000 1.206 228 A CA -0.595 50.712 52.037 -1.218 0.000 0.850 228 A CB 0.054 17.905 19.000 -1.916 0.000 1.118 228 A HN 0.537 nan 8.150 nan 0.000 0.523 229 N N 2.671 121.330 118.700 -0.069 0.000 2.402 229 N HA 0.123 4.920 4.740 0.096 0.000 0.252 229 N C 0.790 176.376 175.510 0.128 0.000 1.118 229 N CA -0.376 52.691 53.050 0.029 0.000 0.945 229 N CB 0.312 38.799 38.487 -0.000 0.000 1.147 229 N HN 0.631 nan 8.380 nan 0.000 0.495 230 I N -0.074 120.491 120.570 -0.008 0.000 3.578 230 I HA 0.170 4.397 4.170 0.096 0.000 0.295 230 I C -0.077 175.946 176.117 -0.157 0.000 1.280 230 I CA -0.138 61.051 61.300 -0.184 0.000 1.347 230 I CB -0.412 37.471 38.000 -0.195 0.000 1.051 230 I HN 0.118 nan 8.210 nan 0.000 0.460 231 T N 3.706 118.203 114.554 -0.095 0.000 2.765 231 T HA 0.356 4.763 4.350 0.096 0.000 0.275 231 T C 0.150 174.798 174.700 -0.086 0.000 1.007 231 T CA 0.812 62.860 62.100 -0.086 0.000 1.175 231 T CB 0.052 68.873 68.868 -0.077 0.000 0.993 231 T HN 0.712 nan 8.240 nan 0.000 0.510 232 A N 3.562 126.336 122.820 -0.076 0.000 2.410 232 A HA 0.504 4.882 4.320 0.096 0.000 0.300 232 A C -1.091 176.466 177.584 -0.045 0.000 1.077 232 A CA -1.050 50.947 52.037 -0.066 0.000 0.610 232 A CB 0.538 19.483 19.000 -0.093 0.000 1.371 232 A HN 0.614 nan 8.150 nan 0.000 0.510 233 D N -0.093 120.286 120.400 -0.034 0.000 2.390 233 D HA 0.140 4.837 4.640 0.096 0.000 0.236 233 D C 1.441 177.731 176.300 -0.015 0.000 1.189 233 D CA 0.161 54.150 54.000 -0.019 0.000 0.887 233 D CB 0.732 41.523 40.800 -0.014 0.000 1.198 233 D HN 0.563 nan 8.370 nan 0.000 0.444 234 L N 1.905 123.129 121.223 0.003 0.000 2.012 234 L HA -0.198 4.200 4.340 0.096 0.000 0.210 234 L C 2.208 179.098 176.870 0.033 0.000 1.073 234 L CA 1.609 56.466 54.840 0.029 0.000 0.748 234 L CB -0.366 41.715 42.059 0.037 0.000 0.891 234 L HN 0.446 nan 8.230 nan 0.000 0.431 235 L N -0.888 120.345 121.223 0.017 0.000 2.131 235 L HA -0.198 4.199 4.340 0.096 0.000 0.210 235 L C 2.467 179.333 176.870 -0.007 0.000 1.092 235 L CA 1.115 55.965 54.840 0.017 0.000 0.759 235 L CB -0.546 41.518 42.059 0.009 0.000 0.903 235 L HN 0.284 nan 8.230 nan 0.000 0.435 236 E N -0.285 119.895 120.200 -0.034 0.000 2.107 236 E HA -0.157 4.251 4.350 0.096 0.000 0.191 236 E C 2.265 178.792 176.600 -0.123 0.000 0.982 236 E CA 1.104 57.458 56.400 -0.078 0.000 0.809 236 E CB -0.157 29.491 29.700 -0.087 0.000 0.756 236 E HN 0.369 nan 8.360 nan 0.000 0.459 237 M N 0.222 119.766 119.600 -0.093 0.000 2.108 237 M HA -0.195 4.343 4.480 0.096 0.000 0.261 237 M C 2.017 178.270 176.300 -0.079 0.000 1.066 237 M CA 1.525 56.758 55.300 -0.111 0.000 1.107 237 M CB -0.408 32.158 32.600 -0.057 0.000 1.356 237 M HN 0.120 nan 8.290 nan 0.000 0.406 238 E N 0.311 120.508 120.200 -0.005 0.000 2.058 238 E HA -0.240 4.168 4.350 0.096 0.000 0.194 238 E C 2.079 178.685 176.600 0.011 0.000 0.997 238 E CA 1.358 57.785 56.400 0.044 0.000 0.801 238 E CB -0.195 29.568 29.700 0.105 0.000 0.746 238 E HN 0.594 nan 8.360 nan 0.000 0.450 239 Q N 0.315 120.096 119.800 -0.031 0.000 2.096 239 Q HA -0.182 4.215 4.340 0.096 0.000 0.204 239 Q C 2.234 178.166 176.000 -0.114 0.000 0.982 239 Q CA 1.316 57.088 55.803 -0.052 0.000 0.850 239 Q CB -0.166 28.538 28.738 -0.058 0.000 0.901 239 Q HN 0.156 nan 8.270 nan 0.000 0.422 240 R N 0.264 120.620 120.500 -0.241 0.000 2.092 240 R HA -0.062 4.336 4.340 0.096 0.000 0.231 240 R C 2.275 178.462 176.300 -0.187 0.000 1.119 240 R CA 0.871 56.699 56.100 -0.453 0.000 0.970 240 R CB -0.197 29.473 30.300 -1.049 0.000 0.864 240 R HN 0.212 nan 8.270 nan 0.000 0.440 241 L N 0.359 121.509 121.223 -0.122 0.000 2.046 241 L HA -0.196 4.202 4.340 0.096 0.000 0.208 241 L C 2.543 179.261 176.870 -0.254 0.000 1.077 241 L CA 1.427 56.231 54.840 -0.060 0.000 0.747 241 L CB -0.339 41.775 42.059 0.093 0.000 0.896 241 L HN 0.291 nan 8.230 nan 0.000 0.432 242 E N -0.112 119.945 120.200 -0.238 0.000 2.072 242 E HA -0.184 4.224 4.350 0.096 0.000 0.191 242 E C 2.254 178.726 176.600 -0.213 0.000 0.985 242 E CA 1.202 57.377 56.400 -0.374 0.000 0.801 242 E CB 0.151 29.779 29.700 -0.120 0.000 0.750 242 E HN 0.222 nan 8.360 nan 0.000 0.452 243 V N 1.538 121.418 119.914 -0.056 0.000 2.252 243 V HA -0.317 3.860 4.120 0.096 0.000 0.249 243 V C 2.495 178.630 176.094 0.068 0.000 1.056 243 V CA 1.789 64.125 62.300 0.060 0.000 1.022 243 V CB -0.522 31.431 31.823 0.216 0.000 0.641 243 V HN 0.364 nan 8.190 nan 0.000 0.445 244 L N -0.099 121.179 121.223 0.091 0.000 2.012 244 L HA -0.223 4.174 4.340 0.096 0.000 0.210 244 L C 2.722 179.578 176.870 -0.023 0.000 1.073 244 L CA 1.866 56.755 54.840 0.082 0.000 0.748 244 L CB -0.861 41.245 42.059 0.078 0.000 0.891 244 L HN 0.391 nan 8.230 nan 0.000 0.431 245 A N -0.451 122.257 122.820 -0.187 0.000 1.930 245 A HA -0.213 4.164 4.320 0.096 0.000 0.217 245 A C 1.875 179.394 177.584 -0.109 0.000 1.175 245 A CA 1.860 53.770 52.037 -0.213 0.000 0.627 245 A CB -0.482 18.169 19.000 -0.582 0.000 0.815 245 A HN 0.359 nan 8.150 nan 0.000 0.443 246 D N -0.226 120.110 120.400 -0.107 0.000 2.264 246 D HA -0.051 4.647 4.640 0.096 0.000 0.208 246 D C 1.543 177.843 176.300 0.001 0.000 0.966 246 D CA 0.807 54.784 54.000 -0.038 0.000 0.864 246 D CB -0.138 40.645 40.800 -0.027 0.000 0.933 246 D HN 0.456 nan 8.370 nan 0.000 0.499 247 L N -0.835 120.398 121.223 0.017 0.000 2.592 247 L HA 0.195 4.592 4.340 0.096 0.000 0.227 247 L C 1.383 178.279 176.870 0.044 0.000 1.127 247 L CA 0.254 55.117 54.840 0.039 0.000 0.884 247 L CB 0.122 42.220 42.059 0.065 0.000 1.065 247 L HN 0.074 nan 8.230 nan 0.000 0.457 248 G N 0.655 109.477 108.800 0.037 0.000 2.160 248 G HA2 -0.278 3.740 3.960 0.096 0.000 0.251 248 G HA3 -0.278 3.740 3.960 0.096 0.000 0.251 248 G C 0.284 175.224 174.900 0.066 0.000 1.008 248 G CA 0.030 45.158 45.100 0.047 0.000 0.724 248 G HN 0.226 nan 8.290 nan 0.000 0.514 249 L N -1.437 119.835 121.223 0.082 0.000 2.475 249 L HA 0.454 4.851 4.340 0.096 0.000 0.250 249 L C 1.748 178.661 176.870 0.071 0.000 1.224 249 L CA 0.120 55.031 54.840 0.118 0.000 0.821 249 L CB 0.512 42.686 42.059 0.192 0.000 1.141 249 L HN 0.102 nan 8.230 nan 0.000 0.494 250 K N -1.431 119.014 120.400 0.075 0.000 2.425 250 K HA 0.210 4.588 4.320 0.096 0.000 0.201 250 K C -0.548 175.894 176.600 -0.262 0.000 1.128 250 K CA -0.070 56.181 56.287 -0.059 0.000 1.000 250 K CB 0.641 33.133 32.500 -0.015 0.000 0.961 250 K HN 0.446 nan 8.250 nan 0.000 0.555 251 H N -0.717 118.310 119.070 -0.072 0.000 2.768 251 H HA 0.589 5.202 4.556 0.096 0.000 0.371 251 H C -1.393 173.839 175.328 -0.160 0.000 1.151 251 H CA -0.727 55.237 56.048 -0.140 0.000 1.165 251 H CB 2.139 31.870 29.762 -0.051 0.000 1.722 251 H HN 0.089 nan 8.280 nan 0.000 0.543 252 A N 2.991 125.776 122.820 -0.059 0.000 2.371 252 A HA 0.543 4.921 4.320 0.096 0.000 0.311 252 A C -0.867 176.660 177.584 -0.096 0.000 1.068 252 A CA -0.779 51.208 52.037 -0.084 0.000 0.744 252 A CB 1.115 20.081 19.000 -0.056 0.000 1.239 252 A HN 0.705 nan 8.150 nan 0.000 0.435 253 M N 3.212 122.751 119.600 -0.101 0.000 2.336 253 M HA 0.693 5.231 4.480 0.096 0.000 0.342 253 M C -1.833 174.427 176.300 -0.066 0.000 1.128 253 M CA -0.456 54.806 55.300 -0.062 0.000 1.016 253 M CB 1.335 33.919 32.600 -0.028 0.000 1.665 253 M HN 0.414 nan 8.290 nan 0.000 0.445 254 V N 3.434 123.300 119.914 -0.080 0.000 2.638 254 V HA 0.302 4.479 4.120 0.096 0.000 0.306 254 V C -1.137 174.889 176.094 -0.113 0.000 1.052 254 V CA -0.930 61.308 62.300 -0.103 0.000 0.885 254 V CB 2.110 33.858 31.823 -0.125 0.000 0.999 254 V HN 0.760 nan 8.190 nan 0.000 0.424 255 D N 3.180 123.519 120.400 -0.101 0.000 2.416 255 D HA 0.119 4.816 4.640 0.096 0.000 0.240 255 D C 1.329 177.539 176.300 -0.150 0.000 1.250 255 D CA 0.057 54.005 54.000 -0.087 0.000 0.967 255 D CB 1.378 42.138 40.800 -0.067 0.000 1.059 255 D HN 0.487 nan 8.370 nan 0.000 0.512 256 V N 0.594 120.349 119.914 -0.266 0.000 2.490 256 V HA -0.220 3.957 4.120 0.096 0.000 0.250 256 V C 1.887 177.780 176.094 -0.335 0.000 1.061 256 V CA 0.982 63.038 62.300 -0.407 0.000 1.064 256 V CB -0.684 30.638 31.823 -0.834 0.000 0.670 256 V HN 0.288 nan 8.190 nan 0.000 0.461 257 V N 0.379 120.164 119.914 -0.214 0.000 2.379 257 V HA -0.129 4.048 4.120 0.096 0.000 0.245 257 V C 2.489 178.555 176.094 -0.046 0.000 1.044 257 V CA 2.351 64.619 62.300 -0.053 0.000 1.036 257 V CB -0.474 31.409 31.823 0.101 0.000 0.664 257 V HN 0.448 nan 8.190 nan 0.000 0.453 258 I N -0.131 120.416 120.570 -0.039 0.000 2.286 258 I HA -0.195 4.033 4.170 0.096 0.000 0.245 258 I C 2.550 178.636 176.117 -0.052 0.000 1.104 258 I CA 1.578 62.864 61.300 -0.023 0.000 1.397 258 I CB -0.561 37.430 38.000 -0.015 0.000 1.072 258 I HN 0.291 nan 8.210 nan 0.000 0.417 259 T N 0.310 114.812 114.554 -0.087 0.000 2.684 259 T HA 0.020 4.428 4.350 0.096 0.000 0.267 259 T C 0.944 175.593 174.700 -0.085 0.000 1.036 259 T CA 1.359 63.411 62.100 -0.079 0.000 1.148 259 T CB -0.552 68.261 68.868 -0.093 0.000 0.863 259 T HN 0.669 nan 8.240 nan 0.000 0.436 260 G N -0.846 107.848 108.800 -0.176 0.000 2.612 260 G HA2 -0.124 3.893 3.960 0.096 0.000 0.686 260 G HA3 -0.124 3.893 3.960 0.096 0.000 0.686 260 G C 0.079 174.849 174.900 -0.218 0.000 1.274 260 G CA -0.268 44.695 45.100 -0.230 0.000 0.849 260 G HN 0.353 nan 8.290 nan 0.000 0.595 261 W N 0.410 121.771 121.300 0.101 0.000 2.436 261 W HA 0.200 4.913 4.660 0.089 0.000 0.284 261 W C 2.594 179.164 176.519 0.084 0.000 1.225 261 W CA 1.282 58.686 57.345 0.098 0.000 1.271 261 W CB -0.256 29.243 29.460 0.065 0.000 1.114 261 W HN 0.957 nan 8.180 nan 0.000 0.559 262 G N 0.544 109.493 108.800 0.249 0.000 2.442 262 G HA2 -0.175 3.842 3.960 0.096 0.000 0.219 262 G HA3 -0.175 3.842 3.960 0.096 0.000 0.219 262 G C 1.546 176.526 174.900 0.133 0.000 1.141 262 G CA 1.432 46.630 45.100 0.163 0.000 0.763 262 G HN 0.323 nan 8.290 nan 0.000 0.554 263 A N -0.944 121.949 122.820 0.121 0.000 2.382 263 A HA 0.514 4.892 4.320 0.096 0.000 0.228 263 A C 1.955 179.635 177.584 0.160 0.000 1.217 263 A CA 0.198 52.313 52.037 0.130 0.000 0.923 263 A CB 0.034 19.092 19.000 0.096 0.000 0.979 263 A HN 0.262 nan 8.150 nan 0.000 0.515 264 L N 0.303 121.609 121.223 0.138 0.000 2.046 264 L HA -0.019 4.378 4.340 0.096 0.000 0.208 264 L C 2.309 179.264 176.870 0.141 0.000 1.077 264 L CA 1.972 56.880 54.840 0.113 0.000 0.747 264 L CB -0.598 41.528 42.059 0.112 0.000 0.896 264 L HN 0.466 nan 8.230 nan 0.000 0.432 265 R N -2.010 118.605 120.500 0.190 0.000 2.096 265 R HA -0.240 4.157 4.340 0.096 0.000 0.235 265 R C 2.379 178.765 176.300 0.144 0.000 1.127 265 R CA 1.707 57.911 56.100 0.173 0.000 0.968 265 R CB -0.501 29.907 30.300 0.179 0.000 0.861 265 R HN 0.454 nan 8.270 nan 0.000 0.440 266 Y N 1.123 121.449 120.300 0.044 0.000 2.145 266 Y HA -0.221 4.386 4.550 0.095 0.000 0.286 266 Y C 1.973 177.878 175.900 0.009 0.000 1.145 266 Y CA 1.403 59.514 58.100 0.018 0.000 1.148 266 Y CB -0.221 38.247 38.460 0.014 0.000 0.981 266 Y HN -0.014 nan 8.280 nan 0.000 0.507 267 I N 0.889 121.419 120.570 -0.066 0.000 2.208 267 I HA -0.283 3.944 4.170 0.096 0.000 0.245 267 I C 2.637 178.670 176.117 -0.139 0.000 1.097 267 I CA 1.509 62.717 61.300 -0.154 0.000 1.363 267 I CB -1.286 36.695 38.000 -0.031 0.000 1.051 267 I HN 0.315 nan 8.210 nan 0.000 0.413 268 R N 1.188 121.654 120.500 -0.057 0.000 2.081 268 R HA -0.178 4.220 4.340 0.096 0.000 0.235 268 R C 1.613 177.878 176.300 -0.057 0.000 1.131 268 R CA 1.724 57.807 56.100 -0.029 0.000 0.960 268 R CB -0.342 29.979 30.300 0.035 0.000 0.856 268 R HN 0.310 nan 8.270 nan 0.000 0.436 269 D N 0.862 121.209 120.400 -0.087 0.000 2.117 269 D HA -0.148 4.550 4.640 0.096 0.000 0.198 269 D C 1.902 178.081 176.300 -0.201 0.000 0.982 269 D CA 0.651 54.587 54.000 -0.107 0.000 0.828 269 D CB -0.244 40.513 40.800 -0.071 0.000 0.967 269 D HN 0.135 nan 8.370 nan 0.000 0.464 270 L N 1.139 122.158 121.223 -0.339 0.000 2.017 270 L HA -0.089 4.309 4.340 0.096 0.000 0.208 270 L C 2.157 178.864 176.870 -0.272 0.000 1.073 270 L CA 1.676 56.262 54.840 -0.424 0.000 0.745 270 L CB -0.911 40.829 42.059 -0.533 0.000 0.894 270 L HN -0.030 nan 8.230 nan 0.000 0.432 271 A N -0.777 121.980 122.820 -0.104 0.000 1.902 271 A HA -0.105 4.272 4.320 0.096 0.000 0.217 271 A C 2.442 180.056 177.584 0.051 0.000 1.181 271 A CA 1.844 53.901 52.037 0.034 0.000 0.623 271 A CB -1.113 17.890 19.000 0.004 0.000 0.818 271 A HN 0.547 nan 8.150 nan 0.000 0.443 272 A N 0.061 122.885 122.820 0.006 0.000 1.877 272 A HA -0.190 4.187 4.320 0.096 0.000 0.216 272 A C 1.787 179.371 177.584 -0.000 0.000 1.186 272 A CA 1.960 54.020 52.037 0.038 0.000 0.620 272 A CB -0.708 18.296 19.000 0.006 0.000 0.822 272 A HN 0.440 nan 8.150 nan 0.000 0.443 273 D N -1.049 119.289 120.400 -0.104 0.000 2.116 273 D HA -0.178 4.520 4.640 0.096 0.000 0.193 273 D C 1.412 177.665 176.300 -0.078 0.000 0.998 273 D CA 1.491 55.396 54.000 -0.158 0.000 0.836 273 D CB -0.445 40.156 40.800 -0.332 0.000 0.951 273 D HN 0.567 nan 8.370 nan 0.000 0.449 274 Y N -0.147 120.154 120.300 0.001 0.000 2.632 274 Y HA 0.213 4.821 4.550 0.096 0.000 0.301 274 Y C 1.817 177.745 175.900 0.046 0.000 1.172 274 Y CA 0.498 58.607 58.100 0.016 0.000 1.328 274 Y CB -0.338 38.123 38.460 0.001 0.000 1.016 274 Y HN 0.048 nan 8.280 nan 0.000 0.529 275 G N 0.650 109.574 108.800 0.207 0.000 2.221 275 G HA2 -0.282 3.735 3.960 0.096 0.000 0.265 275 G HA3 -0.282 3.735 3.960 0.096 0.000 0.265 275 G C -0.250 174.813 174.900 0.271 0.000 1.041 275 G CA 0.087 45.340 45.100 0.255 0.000 0.807 275 G HN 0.297 nan 8.290 nan 0.000 0.502 276 L N 0.097 121.416 121.223 0.161 0.000 2.309 276 L HA 0.754 5.152 4.340 0.096 0.000 0.282 276 L C 0.920 177.650 176.870 -0.234 0.000 1.036 276 L CA -0.627 54.170 54.840 -0.073 0.000 0.806 276 L CB 1.768 43.812 42.059 -0.025 0.000 1.220 276 L HN 0.301 nan 8.230 nan 0.000 0.429 277 A N 4.456 126.818 122.820 -0.764 0.000 2.371 277 A HA 0.635 5.013 4.320 0.096 0.000 0.257 277 A C -0.306 177.050 177.584 -0.380 0.000 1.089 277 A CA -0.238 51.337 52.037 -0.769 0.000 0.794 277 A CB 0.116 18.331 19.000 -1.307 0.000 1.029 277 A HN 0.650 nan 8.150 nan 0.000 0.488 278 I N 2.352 122.809 120.570 -0.188 0.000 2.354 278 I HA 0.228 4.455 4.170 0.096 0.000 0.292 278 I C 0.194 176.226 176.117 -0.141 0.000 0.989 278 I CA -0.239 60.984 61.300 -0.128 0.000 1.188 278 I CB 1.269 39.211 38.000 -0.098 0.000 1.342 278 I HN 0.709 nan 8.210 nan 0.000 0.457 279 H N 5.232 124.122 119.070 -0.299 0.000 2.519 279 H HA 0.435 5.049 4.556 0.097 0.000 0.316 279 H C -0.392 174.792 175.328 -0.240 0.000 1.065 279 H CA -0.456 55.351 56.048 -0.402 0.000 1.264 279 H CB 1.686 30.975 29.762 -0.790 0.000 1.413 279 H HN 0.801 nan 8.280 nan 0.000 0.465 280 G N 4.552 113.019 108.800 -0.556 0.000 2.335 280 G HA2 0.119 4.136 3.960 0.096 0.000 0.314 280 G HA3 0.119 4.136 3.960 0.096 0.000 0.314 280 G C -0.872 173.798 174.900 -0.382 0.000 1.129 280 G CA -0.381 44.468 45.100 -0.418 0.000 0.912 280 G HN 0.728 nan 8.290 nan 0.000 0.443 281 H N 2.508 121.365 119.070 -0.354 0.000 2.467 281 H HA 0.261 4.875 4.556 0.096 0.000 0.326 281 H C 0.768 175.888 175.328 -0.346 0.000 1.094 281 H CA -0.625 55.186 56.048 -0.396 0.000 1.253 281 H CB 1.492 31.076 29.762 -0.296 0.000 1.439 281 H HN 0.654 nan 8.280 nan 0.000 0.479 282 R N 3.103 123.254 120.500 -0.582 0.000 2.515 282 R HA 0.406 4.804 4.340 0.096 0.000 0.294 282 R C 0.241 176.510 176.300 -0.052 0.000 1.021 282 R CA -0.382 55.538 56.100 -0.300 0.000 1.081 282 R CB 0.120 30.179 30.300 -0.403 0.000 1.263 282 R HN 0.360 nan 8.270 nan 0.000 0.557 283 A N 1.610 124.480 122.820 0.083 0.000 2.603 283 A HA 0.037 4.415 4.320 0.096 0.000 0.235 283 A C 0.976 178.604 177.584 0.072 0.000 1.035 283 A CA 1.116 53.251 52.037 0.162 0.000 0.755 283 A CB -0.159 18.973 19.000 0.219 0.000 0.954 283 A HN 0.844 nan 8.150 nan 0.000 0.511 284 M N 0.168 119.772 119.600 0.007 0.000 2.999 284 M HA -0.316 4.222 4.480 0.096 0.000 0.208 284 M C 1.137 177.313 176.300 -0.207 0.000 0.591 284 M CA 2.042 57.316 55.300 -0.044 0.000 0.795 284 M CB -2.024 30.605 32.600 0.049 0.000 2.839 284 M HN 1.298 nan 8.290 nan 0.000 0.292 285 H N -0.278 118.612 119.070 -0.299 0.000 2.390 285 H HA 0.116 4.733 4.556 0.102 0.000 0.298 285 H C 1.701 176.548 175.328 -0.803 0.000 1.106 285 H CA 2.287 57.918 56.048 -0.695 0.000 1.297 285 H CB -0.717 28.804 29.762 -0.402 0.000 1.375 285 H HN 0.534 nan 8.280 nan 0.000 0.509 286 A N 1.210 123.281 122.820 -1.249 0.000 2.125 286 A HA 0.082 4.459 4.320 0.096 0.000 0.219 286 A C 2.599 179.933 177.584 -0.417 0.000 1.156 286 A CA 1.103 52.642 52.037 -0.829 0.000 0.671 286 A CB -1.131 17.454 19.000 -0.692 0.000 0.794 286 A HN 0.743 nan 8.150 nan 0.000 0.459 287 A N -0.717 121.902 122.820 -0.335 0.000 2.125 287 A HA 0.096 4.473 4.320 0.096 0.000 0.219 287 A C 1.521 179.123 177.584 0.030 0.000 1.156 287 A CA 1.561 53.544 52.037 -0.090 0.000 0.671 287 A CB -0.629 18.390 19.000 0.033 0.000 0.794 287 A HN 1.212 nan 8.150 nan 0.000 0.459 288 F N -3.574 116.353 119.950 -0.039 0.000 2.925 288 F HA 0.218 4.790 4.527 0.076 0.000 0.355 288 F C 1.349 177.140 175.800 -0.015 0.000 1.073 288 F CA 0.577 58.555 58.000 -0.038 0.000 1.127 288 F CB -0.381 38.575 39.000 -0.075 0.000 1.123 288 F HN 0.018 nan 8.300 nan 0.000 0.551 289 T N -2.488 111.949 114.554 -0.195 0.000 3.069 289 T HA 0.219 4.627 4.350 0.096 0.000 0.252 289 T C 1.645 176.348 174.700 0.005 0.000 1.053 289 T CA 0.361 62.455 62.100 -0.010 0.000 0.964 289 T CB -0.048 68.843 68.868 0.039 0.000 1.005 289 T HN 0.409 nan 8.240 nan 0.000 0.532 290 R N 1.280 121.761 120.500 -0.032 0.000 2.090 290 R HA 0.172 4.569 4.340 0.096 0.000 0.219 290 R C 0.665 176.978 176.300 0.021 0.000 1.100 290 R CA 0.125 56.215 56.100 -0.017 0.000 0.991 290 R CB -0.084 30.183 30.300 -0.055 0.000 0.893 290 R HN 0.236 nan 8.270 nan 0.000 0.443 291 N N 2.179 120.914 118.700 0.057 0.000 2.427 291 N HA 0.005 4.803 4.740 0.096 0.000 0.269 291 N C -1.897 173.655 175.510 0.070 0.000 1.235 291 N CA -1.575 51.536 53.050 0.101 0.000 0.934 291 N CB 1.539 40.130 38.487 0.173 0.000 1.121 291 N HN 0.134 nan 8.380 nan 0.000 0.480 292 P HA -0.084 nan 4.420 nan 0.000 0.231 292 P C 0.009 177.146 177.300 -0.272 0.000 1.158 292 P CA 1.097 64.074 63.100 -0.205 0.000 0.763 292 P CB 0.043 31.524 31.700 -0.365 0.000 0.805 293 Y N -2.253 118.137 120.300 0.151 0.000 2.445 293 Y HA 0.275 4.851 4.550 0.043 0.000 0.247 293 Y C 1.048 177.120 175.900 0.286 0.000 1.129 293 Y CA -0.135 58.082 58.100 0.195 0.000 1.251 293 Y CB 0.304 38.863 38.460 0.164 0.000 1.176 293 Y HN 0.045 nan 8.280 nan 0.000 0.522 294 H N -0.794 118.424 119.070 0.246 0.000 3.129 294 H HA 0.492 5.102 4.556 0.090 0.000 0.342 294 H C -0.028 175.381 175.328 0.135 0.000 1.092 294 H CA 0.330 56.511 56.048 0.221 0.000 1.310 294 H CB 1.529 31.407 29.762 0.194 0.000 1.932 294 H HN 0.335 nan 8.280 nan 0.000 0.507 295 G N 3.492 112.109 108.800 -0.305 0.000 2.295 295 G HA2 -0.049 3.969 3.960 0.096 0.000 0.195 295 G HA3 -0.049 3.969 3.960 0.096 0.000 0.195 295 G C -1.501 173.344 174.900 -0.092 0.000 1.269 295 G CA -0.304 44.596 45.100 -0.332 0.000 1.170 295 G HN 0.546 nan 8.290 nan 0.000 0.511 296 I N 1.021 121.650 120.570 0.099 0.000 2.465 296 I HA 0.526 4.753 4.170 0.096 0.000 0.291 296 I C 0.657 176.910 176.117 0.227 0.000 1.014 296 I CA -0.706 60.713 61.300 0.198 0.000 1.093 296 I CB 2.027 40.153 38.000 0.210 0.000 1.267 296 I HN 0.616 nan 8.210 nan 0.000 0.431 297 S N 4.439 120.241 115.700 0.171 0.000 2.564 297 S HA 0.087 4.615 4.470 0.096 0.000 0.278 297 S C 1.012 175.706 174.600 0.157 0.000 1.333 297 S CA -0.471 57.821 58.200 0.152 0.000 1.048 297 S CB 0.739 64.036 63.200 0.162 0.000 0.900 297 S HN 0.638 nan 8.310 nan 0.000 0.505 298 M N 5.253 124.923 119.600 0.117 0.000 2.267 298 M HA -0.023 4.515 4.480 0.096 0.000 0.263 298 M C 1.224 177.540 176.300 0.027 0.000 1.063 298 M CA 1.648 56.983 55.300 0.057 0.000 1.090 298 M CB -0.914 31.682 32.600 -0.007 0.000 1.392 298 M HN 0.851 nan 8.290 nan 0.000 0.422 299 F N -0.693 119.203 119.950 -0.090 0.000 2.171 299 F HA -0.179 4.404 4.527 0.093 0.000 0.300 299 F C 1.727 177.423 175.800 -0.173 0.000 1.090 299 F CA 1.642 59.530 58.000 -0.186 0.000 1.293 299 F CB -0.274 38.577 39.000 -0.247 0.000 1.013 299 F HN -0.009 nan 8.300 nan 0.000 0.486 300 V N 0.613 120.549 119.914 0.037 0.000 2.307 300 V HA -0.292 3.886 4.120 0.096 0.000 0.245 300 V C 2.464 178.445 176.094 -0.188 0.000 1.045 300 V CA 1.790 64.035 62.300 -0.091 0.000 1.024 300 V CB -0.744 31.068 31.823 -0.019 0.000 0.651 300 V HN 0.345 nan 8.190 nan 0.000 0.449 301 L N 0.246 121.423 121.223 -0.077 0.000 1.989 301 L HA -0.219 4.179 4.340 0.096 0.000 0.211 301 L C 2.844 179.618 176.870 -0.161 0.000 1.071 301 L CA 1.862 56.638 54.840 -0.107 0.000 0.749 301 L CB -1.028 41.113 42.059 0.136 0.000 0.890 301 L HN 0.387 nan 8.230 nan 0.000 0.431 302 A N 0.277 123.010 122.820 -0.144 0.000 1.873 302 A HA -0.310 4.068 4.320 0.096 0.000 0.218 302 A C 2.418 179.837 177.584 -0.275 0.000 1.193 302 A CA 2.394 54.317 52.037 -0.189 0.000 0.629 302 A CB -0.609 18.203 19.000 -0.314 0.000 0.826 302 A HN 0.384 nan 8.150 nan 0.000 0.447 303 K N -0.422 119.723 120.400 -0.425 0.000 2.026 303 K HA -0.091 4.287 4.320 0.096 0.000 0.208 303 K C 1.951 178.367 176.600 -0.307 0.000 1.048 303 K CA 1.559 57.615 56.287 -0.385 0.000 0.929 303 K CB -0.321 31.894 32.500 -0.475 0.000 0.713 303 K HN 0.498 nan 8.250 nan 0.000 0.439 304 L N -0.079 120.936 121.223 -0.347 0.000 2.093 304 L HA -0.172 4.226 4.340 0.096 0.000 0.208 304 L C 2.350 179.121 176.870 -0.165 0.000 1.085 304 L CA 1.044 55.683 54.840 -0.334 0.000 0.755 304 L CB -0.523 41.321 42.059 -0.358 0.000 0.904 304 L HN 0.205 nan 8.230 nan 0.000 0.435 305 Y N -0.144 120.158 120.300 0.004 0.000 2.293 305 Y HA -0.172 4.434 4.550 0.093 0.000 0.291 305 Y C 2.782 178.631 175.900 -0.084 0.000 1.137 305 Y CA 0.920 59.011 58.100 -0.015 0.000 1.202 305 Y CB -0.600 37.820 38.460 -0.066 0.000 0.990 305 Y HN 0.102 nan 8.280 nan 0.000 0.537 306 R N 0.423 120.917 120.500 -0.010 0.000 2.081 306 R HA -0.147 4.251 4.340 0.096 0.000 0.235 306 R C 1.978 178.231 176.300 -0.079 0.000 1.131 306 R CA 1.404 57.451 56.100 -0.088 0.000 0.960 306 R CB -0.511 29.665 30.300 -0.208 0.000 0.856 306 R HN 0.339 nan 8.270 nan 0.000 0.436 307 L N 0.488 121.616 121.223 -0.157 0.000 2.017 307 L HA -0.191 4.206 4.340 0.096 0.000 0.208 307 L C 2.518 179.337 176.870 -0.085 0.000 1.073 307 L CA 1.318 55.994 54.840 -0.272 0.000 0.745 307 L CB -0.367 41.181 42.059 -0.852 0.000 0.894 307 L HN 0.263 nan 8.230 nan 0.000 0.432 308 I N -0.427 120.143 120.570 0.000 0.000 2.208 308 I HA -0.211 4.016 4.170 0.096 0.000 0.245 308 I C 1.396 177.613 176.117 0.166 0.000 1.097 308 I CA 1.412 62.853 61.300 0.236 0.000 1.363 308 I CB -0.381 37.793 38.000 0.290 0.000 1.051 308 I HN 0.532 nan 8.210 nan 0.000 0.413 309 G N 0.756 109.613 108.800 0.095 0.000 2.189 309 G HA2 -0.121 3.896 3.960 0.096 0.000 0.113 309 G HA3 -0.121 3.896 3.960 0.096 0.000 0.113 309 G C 0.026 174.945 174.900 0.031 0.000 1.038 309 G CA -0.777 44.358 45.100 0.060 0.000 0.704 309 G HN 0.064 nan 8.290 nan 0.000 0.490 310 I N 1.660 122.237 120.570 0.012 0.000 2.587 310 I HA 0.108 4.336 4.170 0.096 0.000 0.284 310 I C 1.116 177.201 176.117 -0.053 0.000 1.134 310 I CA -0.001 61.268 61.300 -0.052 0.000 1.410 310 I CB 0.424 38.358 38.000 -0.110 0.000 1.392 310 I HN 0.174 nan 8.210 nan 0.000 0.545 311 D N 5.019 125.392 120.400 -0.045 0.000 2.183 311 D HA -0.068 4.630 4.640 0.096 0.000 0.203 311 D C 0.306 176.604 176.300 -0.003 0.000 0.969 311 D CA 1.141 55.139 54.000 -0.003 0.000 0.842 311 D CB 0.550 41.371 40.800 0.035 0.000 0.957 311 D HN 0.631 nan 8.370 nan 0.000 0.484 312 Q N 0.168 119.913 119.800 -0.090 0.000 2.347 312 Q HA 0.614 5.011 4.340 0.096 0.000 0.271 312 Q C -1.353 174.455 176.000 -0.320 0.000 1.064 312 Q CA -0.673 55.054 55.803 -0.126 0.000 0.800 312 Q CB 3.143 31.818 28.738 -0.106 0.000 1.304 312 Q HN -0.061 nan 8.270 nan 0.000 0.438 313 L N 0.991 122.058 121.223 -0.259 0.000 2.464 313 L HA 0.371 4.769 4.340 0.096 0.000 0.266 313 L C -1.218 175.529 176.870 -0.206 0.000 0.965 313 L CA -0.280 54.398 54.840 -0.271 0.000 0.833 313 L CB 1.846 43.790 42.059 -0.192 0.000 1.296 313 L HN 0.683 nan 8.230 nan 0.000 0.405 314 H N 4.174 123.042 119.070 -0.338 0.000 2.929 314 H HA 0.213 4.826 4.556 0.096 0.000 0.317 314 H C 0.599 175.776 175.328 -0.252 0.000 1.031 314 H CA 0.816 56.707 56.048 -0.262 0.000 1.466 314 H CB 1.439 31.000 29.762 -0.335 0.000 1.482 314 H HN 0.640 nan 8.280 nan 0.000 0.561 315 V N 0.461 120.302 119.914 -0.121 0.000 3.502 315 V HA 0.456 4.634 4.120 0.096 0.000 0.288 315 V C 0.857 176.890 176.094 -0.102 0.000 1.461 315 V CA 0.388 62.610 62.300 -0.131 0.000 1.029 315 V CB 0.492 32.242 31.823 -0.122 0.000 0.843 315 V HN 1.026 nan 8.190 nan 0.000 0.438 316 G N 1.175 109.932 108.800 -0.073 0.000 2.462 316 G HA2 0.081 4.098 3.960 0.096 0.000 0.685 316 G HA3 0.081 4.098 3.960 0.096 0.000 0.685 316 G C 0.102 174.983 174.900 -0.031 0.000 1.295 316 G CA 0.249 45.328 45.100 -0.035 0.000 0.941 316 G HN 1.179 nan 8.290 nan 0.000 0.554 317 T N -2.305 112.240 114.554 -0.015 0.000 3.176 317 T HA 0.616 5.024 4.350 0.096 0.000 0.263 317 T C 1.605 176.296 174.700 -0.015 0.000 1.021 317 T CA 1.569 63.656 62.100 -0.022 0.000 0.905 317 T CB 0.341 69.197 68.868 -0.021 0.000 1.057 317 T HN 2.654 nan 8.240 nan 0.000 0.558 318 A N 0.171 122.987 122.820 -0.007 0.000 2.798 318 A HA 0.082 4.459 4.320 0.096 0.000 0.282 318 A C 1.837 179.431 177.584 0.017 0.000 1.464 318 A CA 1.383 53.423 52.037 0.006 0.000 0.844 318 A CB -2.056 16.944 19.000 -0.001 0.000 1.006 318 A HN 2.102 nan 8.150 nan 0.000 0.577 319 G N -3.399 105.410 108.800 0.015 0.000 2.278 319 G HA2 0.181 4.199 3.960 0.096 0.000 0.210 319 G HA3 0.181 4.199 3.960 0.096 0.000 0.210 319 G C 1.369 176.275 174.900 0.010 0.000 1.000 319 G CA 1.116 46.227 45.100 0.020 0.000 0.635 319 G HN 2.129 nan 8.290 nan 0.000 0.495 320 A N 0.654 123.471 122.820 -0.005 0.000 2.067 320 A HA 0.622 4.999 4.320 0.096 0.000 0.217 320 A C 1.749 179.317 177.584 -0.026 0.000 1.156 320 A CA 2.154 54.178 52.037 -0.021 0.000 0.683 320 A CB -0.367 18.603 19.000 -0.051 0.000 0.808 320 A HN 1.716 nan 8.150 nan 0.000 0.455 321 G N -0.732 108.057 108.800 -0.018 0.000 2.568 321 G HA2 0.402 4.420 3.960 0.096 0.000 0.293 321 G HA3 0.402 4.420 3.960 0.096 0.000 0.293 321 G C 0.649 175.553 174.900 0.008 0.000 1.347 321 G CA 0.103 45.195 45.100 -0.014 0.000 1.039 321 G HN 0.332 nan 8.290 nan 0.000 0.523 322 K N -1.288 119.119 120.400 0.012 0.000 2.459 322 K HA 0.195 4.572 4.320 0.096 0.000 0.193 322 K C 0.173 176.788 176.600 0.024 0.000 1.030 322 K CA 0.269 56.569 56.287 0.021 0.000 1.026 322 K CB -0.170 32.343 32.500 0.022 0.000 0.809 322 K HN 0.230 nan 8.250 nan 0.000 0.504 323 L N 1.883 123.122 121.223 0.027 0.000 2.334 323 L HA 0.302 4.699 4.340 0.096 0.000 0.276 323 L C 0.292 177.180 176.870 0.030 0.000 1.014 323 L CA -1.140 53.718 54.840 0.030 0.000 0.815 323 L CB 1.619 43.706 42.059 0.046 0.000 1.268 323 L HN 0.090 nan 8.230 nan 0.000 0.428 324 E N 1.590 121.805 120.200 0.024 0.000 2.437 324 E HA 0.333 4.741 4.350 0.096 0.000 0.263 324 E C -0.274 176.348 176.600 0.037 0.000 1.030 324 E CA 0.497 56.912 56.400 0.025 0.000 0.934 324 E CB 1.114 30.822 29.700 0.014 0.000 0.943 324 E HN 0.781 nan 8.360 nan 0.000 0.444 325 G N 1.891 110.712 108.800 0.035 0.000 2.046 325 G HA2 0.313 4.331 3.960 0.096 0.000 0.245 325 G HA3 0.313 4.331 3.960 0.096 0.000 0.245 325 G C -0.321 174.603 174.900 0.040 0.000 1.723 325 G CA -0.364 44.759 45.100 0.037 0.000 0.909 325 G HN 0.585 nan 8.290 nan 0.000 0.737 326 G N 0.914 109.746 108.800 0.052 0.000 2.403 326 G HA2 0.441 4.459 3.960 0.096 0.000 0.259 326 G HA3 0.441 4.459 3.960 0.096 0.000 0.259 326 G C 1.020 175.977 174.900 0.096 0.000 1.244 326 G CA 0.220 45.367 45.100 0.078 0.000 0.849 326 G HN 0.877 nan 8.290 nan 0.000 0.532 327 K N 1.347 121.809 120.400 0.103 0.000 2.034 327 K HA -0.229 4.149 4.320 0.096 0.000 0.214 327 K C 1.911 178.597 176.600 0.143 0.000 1.051 327 K CA 2.006 58.355 56.287 0.103 0.000 0.931 327 K CB -0.232 32.332 32.500 0.107 0.000 0.715 327 K HN 0.657 nan 8.250 nan 0.000 0.446 328 W N 2.150 123.463 121.300 0.022 0.000 2.381 328 W HA -0.173 4.540 4.660 0.089 0.000 0.301 328 W C 1.581 178.129 176.519 0.048 0.000 1.205 328 W CA 1.780 59.148 57.345 0.039 0.000 1.285 328 W CB -0.221 29.264 29.460 0.042 0.000 1.133 328 W HN 0.224 nan 8.180 nan 0.000 0.521 329 D N -0.077 120.431 120.400 0.179 0.000 2.116 329 D HA -0.212 4.485 4.640 0.096 0.000 0.193 329 D C 2.287 178.525 176.300 -0.104 0.000 0.998 329 D CA 2.173 56.173 54.000 -0.001 0.000 0.836 329 D CB -0.724 40.127 40.800 0.084 0.000 0.951 329 D HN 0.118 nan 8.370 nan 0.000 0.449 330 V N 0.757 120.640 119.914 -0.052 0.000 2.548 330 V HA -0.153 4.024 4.120 0.096 0.000 0.249 330 V C 2.413 178.448 176.094 -0.099 0.000 1.055 330 V CA 0.797 63.059 62.300 -0.064 0.000 1.065 330 V CB -0.262 31.542 31.823 -0.032 0.000 0.681 330 V HN 0.196 nan 8.190 nan 0.000 0.462 331 I N -0.267 120.228 120.570 -0.125 0.000 2.226 331 I HA -0.255 3.973 4.170 0.096 0.000 0.245 331 I C 2.707 178.718 176.117 -0.176 0.000 1.100 331 I CA 1.189 62.406 61.300 -0.139 0.000 1.374 331 I CB -0.386 37.528 38.000 -0.144 0.000 1.057 331 I HN 0.304 nan 8.210 nan 0.000 0.413 332 Q N 0.653 120.268 119.800 -0.308 0.000 2.050 332 Q HA -0.179 4.219 4.340 0.096 0.000 0.202 332 Q C 2.001 177.958 176.000 -0.072 0.000 0.980 332 Q CA 1.482 57.156 55.803 -0.215 0.000 0.840 332 Q CB -0.867 27.593 28.738 -0.464 0.000 0.898 332 Q HN 0.508 nan 8.270 nan 0.000 0.424 333 N N 1.002 119.644 118.700 -0.096 0.000 2.061 333 N HA -0.164 4.634 4.740 0.096 0.000 0.193 333 N C 1.662 177.056 175.510 -0.194 0.000 1.030 333 N CA 1.781 54.734 53.050 -0.161 0.000 0.856 333 N CB -0.538 37.873 38.487 -0.126 0.000 1.023 333 N HN 0.323 nan 8.380 nan 0.000 0.424 334 A N 1.275 124.015 122.820 -0.133 0.000 1.902 334 A HA -0.112 4.265 4.320 0.096 0.000 0.217 334 A C 2.264 179.780 177.584 -0.114 0.000 1.181 334 A CA 1.259 53.229 52.037 -0.111 0.000 0.623 334 A CB -0.411 18.547 19.000 -0.070 0.000 0.818 334 A HN 0.240 nan 8.150 nan 0.000 0.443 335 R N -1.369 119.088 120.500 -0.072 0.000 2.081 335 R HA -0.067 4.330 4.340 0.096 0.000 0.235 335 R C 1.868 178.132 176.300 -0.061 0.000 1.131 335 R CA 1.442 57.553 56.100 0.019 0.000 0.960 335 R CB -0.412 30.016 30.300 0.212 0.000 0.856 335 R HN 0.510 nan 8.270 nan 0.000 0.436 336 I N 0.772 121.172 120.570 -0.282 0.000 2.830 336 I HA -0.122 4.106 4.170 0.096 0.000 0.263 336 I C 1.613 177.409 176.117 -0.534 0.000 1.230 336 I CA 1.035 62.026 61.300 -0.516 0.000 1.480 336 I CB 0.132 37.510 38.000 -1.036 0.000 1.095 336 I HN 0.107 nan 8.210 nan 0.000 0.455 337 L N -0.797 120.182 121.223 -0.406 0.000 2.270 337 L HA 0.016 4.414 4.340 0.096 0.000 0.210 337 L C 2.301 178.947 176.870 -0.374 0.000 1.104 337 L CA 0.689 55.303 54.840 -0.378 0.000 0.804 337 L CB -0.250 41.659 42.059 -0.249 0.000 0.937 337 L HN 0.102 nan 8.230 nan 0.000 0.450 338 R N -0.793 119.529 120.500 -0.296 0.000 2.250 338 R HA 0.138 4.536 4.340 0.096 0.000 0.194 338 R C 0.177 176.351 176.300 -0.210 0.000 0.927 338 R CA -0.036 55.923 56.100 -0.235 0.000 1.052 338 R CB 0.465 30.673 30.300 -0.153 0.000 1.055 338 R HN 0.270 nan 8.270 nan 0.000 0.537 339 E N 0.696 120.794 120.200 -0.170 0.000 2.301 339 E HA 0.035 4.442 4.350 0.096 0.000 0.275 339 E C 0.459 177.045 176.600 -0.024 0.000 1.030 339 E CA -0.093 56.288 56.400 -0.032 0.000 0.852 339 E CB 1.528 31.305 29.700 0.130 0.000 1.060 339 E HN 0.073 nan 8.360 nan 0.000 0.401 340 S N 1.618 117.360 115.700 0.070 0.000 2.478 340 S HA -0.083 4.445 4.470 0.096 0.000 0.222 340 S C 0.512 175.268 174.600 0.260 0.000 1.008 340 S CA 0.363 58.647 58.200 0.140 0.000 0.928 340 S CB 0.011 63.254 63.200 0.070 0.000 0.781 340 S HN 0.654 nan 8.310 nan 0.000 0.518 341 H N -0.217 118.942 119.070 0.149 0.000 3.108 341 H HA 0.357 4.970 4.556 0.096 0.000 0.301 341 H C -1.778 173.655 175.328 0.176 0.000 1.139 341 H CA -1.066 55.057 56.048 0.125 0.000 1.552 341 H CB 0.533 30.310 29.762 0.026 0.000 1.663 341 H HN 0.372 nan 8.280 nan 0.000 0.517 342 Y N 5.092 125.623 120.300 0.385 0.000 2.365 342 Y HA 0.290 4.898 4.550 0.097 0.000 0.340 342 Y C -0.900 175.158 175.900 0.263 0.000 1.016 342 Y CA -0.351 57.920 58.100 0.285 0.000 1.196 342 Y CB 0.455 39.109 38.460 0.323 0.000 1.167 342 Y HN 0.419 nan 8.280 nan 0.000 0.509 343 K N 9.042 129.162 120.400 -0.467 0.000 2.358 343 K HA 0.358 4.736 4.320 0.096 0.000 0.260 343 K C -2.707 173.520 176.600 -0.622 0.000 0.956 343 K CA -2.024 54.035 56.287 -0.379 0.000 0.834 343 K CB 1.518 33.893 32.500 -0.208 0.000 1.102 343 K HN 0.487 nan 8.250 nan 0.000 0.431 344 P HA -0.004 nan 4.420 nan 0.000 0.272 344 P C -0.602 176.681 177.300 -0.028 0.000 1.223 344 P CA -0.237 62.790 63.100 -0.121 0.000 0.784 344 P CB 0.524 32.313 31.700 0.147 0.000 0.923 345 D N 1.007 121.462 120.400 0.091 0.000 2.474 345 D HA -0.010 4.688 4.640 0.096 0.000 0.232 345 D C 1.857 178.196 176.300 0.066 0.000 1.177 345 D CA 0.617 54.684 54.000 0.111 0.000 0.876 345 D CB 0.257 41.204 40.800 0.246 0.000 1.208 345 D HN 0.534 nan 8.370 nan 0.000 0.464 346 E N 2.228 122.445 120.200 0.028 0.000 2.171 346 E HA -0.248 4.159 4.350 0.096 0.000 0.197 346 E C 1.122 177.711 176.600 -0.018 0.000 0.997 346 E CA 1.663 58.062 56.400 -0.000 0.000 0.810 346 E CB -0.756 28.940 29.700 -0.007 0.000 0.738 346 E HN 0.607 nan 8.360 nan 0.000 0.467 347 N N 0.340 119.030 118.700 -0.016 0.000 2.270 347 N HA 0.010 4.807 4.740 0.096 0.000 0.198 347 N C -0.256 175.195 175.510 -0.098 0.000 1.117 347 N CA 0.352 53.359 53.050 -0.071 0.000 0.845 347 N CB 0.124 38.563 38.487 -0.081 0.000 0.980 347 N HN 0.290 nan 8.380 nan 0.000 0.486 348 D N 1.001 121.404 120.400 0.006 0.000 2.342 348 D HA 0.049 4.747 4.640 0.096 0.000 0.260 348 D C 0.703 176.931 176.300 -0.120 0.000 1.278 348 D CA -0.164 53.886 54.000 0.083 0.000 0.910 348 D CB 1.236 42.246 40.800 0.349 0.000 1.079 348 D HN -0.169 nan 8.370 nan 0.000 0.496 349 V N 4.363 124.040 119.914 -0.395 0.000 3.608 349 V HA -0.031 4.146 4.120 0.096 0.000 0.269 349 V C 1.190 176.889 176.094 -0.658 0.000 1.245 349 V CA 0.571 62.486 62.300 -0.642 0.000 1.138 349 V CB -0.613 30.657 31.823 -0.923 0.000 0.841 349 V HN 0.471 nan 8.190 nan 0.000 0.451 350 F N -0.995 118.783 119.950 -0.287 0.000 2.559 350 F HA 0.302 4.888 4.527 0.098 0.000 0.286 350 F C 1.095 176.602 175.800 -0.487 0.000 1.108 350 F CA -0.135 57.581 58.000 -0.473 0.000 1.436 350 F CB -0.003 38.536 39.000 -0.768 0.000 1.130 350 F HN 0.227 nan 8.300 nan 0.000 0.584 351 H N -0.098 119.025 119.070 0.090 0.000 2.572 351 H HA 0.596 5.208 4.556 0.094 0.000 0.359 351 H C -0.544 174.859 175.328 0.126 0.000 1.134 351 H CA -0.892 55.151 56.048 -0.009 0.000 1.187 351 H CB 1.857 31.478 29.762 -0.235 0.000 1.597 351 H HN -0.161 nan 8.280 nan 0.000 0.524 352 L N 0.975 122.380 121.223 0.304 0.000 2.387 352 L HA 0.277 4.675 4.340 0.096 0.000 0.266 352 L C 0.652 177.741 176.870 0.364 0.000 1.059 352 L CA -0.757 54.234 54.840 0.251 0.000 0.801 352 L CB 1.165 43.330 42.059 0.177 0.000 1.223 352 L HN 0.615 nan 8.230 nan 0.000 0.456 353 E N 1.260 121.607 120.200 0.246 0.000 2.413 353 E HA 0.037 4.444 4.350 0.096 0.000 0.263 353 E C -0.922 175.893 176.600 0.359 0.000 1.015 353 E CA -0.026 56.548 56.400 0.289 0.000 0.916 353 E CB 0.802 30.613 29.700 0.185 0.000 0.947 353 E HN 0.359 nan 8.360 nan 0.000 0.440 354 Q N 3.114 123.120 119.800 0.343 0.000 2.296 354 Q HA 0.244 4.642 4.340 0.096 0.000 0.254 354 Q C -1.824 174.080 176.000 -0.160 0.000 0.936 354 Q CA -0.523 55.339 55.803 0.099 0.000 0.834 354 Q CB 1.169 29.887 28.738 -0.034 0.000 1.340 354 Q HN 0.307 nan 8.270 nan 0.000 0.428 355 K N 3.123 123.284 120.400 -0.398 0.000 2.143 355 K HA 0.376 4.753 4.320 0.096 0.000 0.272 355 K C -0.355 175.838 176.600 -0.678 0.000 1.001 355 K CA -0.252 55.655 56.287 -0.634 0.000 0.915 355 K CB 0.756 32.666 32.500 -0.983 0.000 1.047 355 K HN 0.593 nan 8.250 nan 0.000 0.458 356 F N 1.150 120.904 119.950 -0.327 0.000 2.682 356 F HA 0.108 4.692 4.527 0.094 0.000 0.308 356 F C 0.121 175.921 175.800 -0.001 0.000 1.093 356 F CA -0.323 57.609 58.000 -0.113 0.000 1.244 356 F CB -0.089 38.864 39.000 -0.077 0.000 1.052 356 F HN 0.632 nan 8.300 nan 0.000 0.573 357 Y N -0.465 119.892 120.300 0.094 0.000 2.815 357 Y HA -0.496 4.111 4.550 0.096 0.000 0.471 357 Y C 2.104 178.047 175.900 0.072 0.000 1.140 357 Y CA 1.258 59.392 58.100 0.056 0.000 2.728 357 Y CB -1.901 36.571 38.460 0.020 0.000 1.169 357 Y HN 0.050 nan 8.280 nan 0.000 0.620 358 S N 0.563 116.414 115.700 0.250 0.000 2.582 358 S HA 0.304 4.832 4.470 0.096 0.000 0.234 358 S C 0.046 174.710 174.600 0.107 0.000 0.961 358 S CA -0.262 58.018 58.200 0.134 0.000 0.953 358 S CB -0.334 62.922 63.200 0.094 0.000 0.800 358 S HN 0.307 nan 8.310 nan 0.000 0.471 359 I N 3.294 123.954 120.570 0.150 0.000 2.587 359 I HA 0.143 4.371 4.170 0.096 0.000 0.284 359 I C 0.801 176.926 176.117 0.013 0.000 1.134 359 I CA 0.116 61.480 61.300 0.107 0.000 1.410 359 I CB -0.290 37.825 38.000 0.193 0.000 1.392 359 I HN 0.271 nan 8.210 nan 0.000 0.545 360 K N 4.210 124.598 120.400 -0.020 0.000 2.336 360 K HA 0.309 4.687 4.320 0.096 0.000 0.262 360 K C 0.319 176.837 176.600 -0.137 0.000 0.992 360 K CA -0.392 55.856 56.287 -0.066 0.000 0.927 360 K CB 0.577 33.045 32.500 -0.053 0.000 0.956 360 K HN 0.747 nan 8.250 nan 0.000 0.495 361 A N 1.289 124.009 122.820 -0.166 0.000 2.425 361 A HA 0.431 4.809 4.320 0.096 0.000 0.249 361 A C -0.203 177.254 177.584 -0.212 0.000 1.084 361 A CA -0.221 51.678 52.037 -0.230 0.000 0.781 361 A CB 0.365 19.226 19.000 -0.232 0.000 1.019 361 A HN 0.714 nan 8.150 nan 0.000 0.490 362 A N 1.522 124.213 122.820 -0.215 0.000 2.306 362 A HA 0.684 5.062 4.320 0.096 0.000 0.330 362 A C -0.700 176.819 177.584 -0.110 0.000 1.146 362 A CA -0.447 51.505 52.037 -0.142 0.000 0.827 362 A CB 0.330 19.253 19.000 -0.129 0.000 1.178 362 A HN 0.715 nan 8.150 nan 0.000 0.490 363 F N 2.245 122.134 119.950 -0.102 0.000 2.421 363 F HA 0.406 4.990 4.527 0.095 0.000 0.358 363 F C -2.066 173.662 175.800 -0.120 0.000 1.115 363 F CA -2.363 55.584 58.000 -0.088 0.000 1.160 363 F CB 1.157 40.125 39.000 -0.054 0.000 1.123 363 F HN 0.243 nan 8.300 nan 0.000 0.508 364 P HA 0.178 nan 4.420 nan 0.000 0.275 364 P C -0.806 176.475 177.300 -0.032 0.000 1.227 364 P CA -0.137 62.969 63.100 0.009 0.000 0.781 364 P CB 0.771 32.465 31.700 -0.010 0.000 0.906 365 T N 2.062 116.528 114.554 -0.145 0.000 2.792 365 T HA 0.414 4.822 4.350 0.096 0.000 0.280 365 T C -0.338 174.209 174.700 -0.255 0.000 0.990 365 T CA -0.356 61.601 62.100 -0.238 0.000 0.960 365 T CB 0.551 69.166 68.868 -0.423 0.000 0.939 365 T HN 0.101 nan 8.240 nan 0.000 0.439 366 S N 2.403 118.005 115.700 -0.164 0.000 2.449 366 S HA 0.761 5.289 4.470 0.096 0.000 0.310 366 S C -0.467 174.087 174.600 -0.075 0.000 1.096 366 S CA -0.674 57.463 58.200 -0.105 0.000 1.095 366 S CB 1.297 64.459 63.200 -0.064 0.000 1.007 366 S HN 0.713 nan 8.310 nan 0.000 0.474 367 S N 2.294 117.978 115.700 -0.027 0.000 2.535 367 S HA 0.750 5.278 4.470 0.096 0.000 0.272 367 S C -0.727 173.916 174.600 0.071 0.000 1.149 367 S CA 0.117 58.345 58.200 0.045 0.000 0.888 367 S CB 1.176 64.457 63.200 0.135 0.000 1.110 367 S HN 1.587 nan 8.310 nan 0.000 0.463 368 G N 1.616 110.446 108.800 0.051 0.000 2.781 368 G HA2 0.467 4.485 3.960 0.096 0.000 0.468 368 G HA3 0.467 4.485 3.960 0.096 0.000 0.468 368 G C 0.869 175.772 174.900 0.005 0.000 1.186 368 G CA 0.449 45.577 45.100 0.046 0.000 1.220 368 G HN 2.223 nan 8.290 nan 0.000 0.564 369 G N -0.162 108.630 108.800 -0.013 0.000 2.143 369 G HA2 -0.158 3.860 3.960 0.096 0.000 0.248 369 G HA3 -0.158 3.860 3.960 0.096 0.000 0.248 369 G C 0.574 175.425 174.900 -0.081 0.000 0.991 369 G CA 0.555 45.633 45.100 -0.037 0.000 0.689 369 G HN 1.397 nan 8.290 nan 0.000 0.522 370 L N 0.643 121.799 121.223 -0.111 0.000 2.350 370 L HA 0.710 5.108 4.340 0.096 0.000 0.275 370 L C 0.869 177.594 176.870 -0.242 0.000 1.099 370 L CA -0.636 54.084 54.840 -0.200 0.000 0.808 370 L CB 0.888 42.863 42.059 -0.139 0.000 1.149 370 L HN 0.609 nan 8.230 nan 0.000 0.442 371 H N 0.431 119.329 119.070 -0.287 0.000 2.942 371 H HA 0.397 5.011 4.556 0.096 0.000 0.316 371 H C -2.599 172.612 175.328 -0.195 0.000 1.323 371 H CA -1.914 53.909 56.048 -0.374 0.000 1.144 371 H CB 0.484 29.794 29.762 -0.753 0.000 1.866 371 H HN 0.114 nan 8.280 nan 0.000 0.545 372 P HA -0.014 nan 4.420 nan 0.000 0.222 372 P C 1.339 178.628 177.300 -0.017 0.000 1.147 372 P CA 2.075 65.176 63.100 0.002 0.000 0.790 372 P CB -0.092 31.664 31.700 0.092 0.000 0.780 373 G N -0.166 108.707 108.800 0.122 0.000 2.813 373 G HA2 -0.120 3.898 3.960 0.096 0.000 0.209 373 G HA3 -0.120 3.898 3.960 0.096 0.000 0.209 373 G C 0.784 175.583 174.900 -0.168 0.000 1.150 373 G CA 0.212 45.261 45.100 -0.084 0.000 0.785 373 G HN 0.360 nan 8.290 nan 0.000 0.535 374 N N -0.094 118.358 118.700 -0.413 0.000 2.390 374 N HA 0.051 4.848 4.740 0.096 0.000 0.259 374 N C 1.197 176.580 175.510 -0.211 0.000 1.395 374 N CA -0.239 52.643 53.050 -0.281 0.000 0.852 374 N CB -0.666 37.580 38.487 -0.401 0.000 1.371 374 N HN 0.415 nan 8.380 nan 0.000 0.491 375 I N -3.614 116.852 120.570 -0.172 0.000 3.645 375 I HA 0.187 4.415 4.170 0.096 0.000 0.300 375 I C 2.069 178.142 176.117 -0.074 0.000 1.260 375 I CA 0.132 61.356 61.300 -0.126 0.000 1.365 375 I CB 0.094 38.012 38.000 -0.137 0.000 1.077 375 I HN -0.054 nan 8.210 nan 0.000 0.439 376 Q N 3.162 122.935 119.800 -0.046 0.000 2.029 376 Q HA -0.142 4.256 4.340 0.096 0.000 0.209 376 Q C -0.552 175.436 176.000 -0.020 0.000 0.999 376 Q CA 2.897 58.688 55.803 -0.021 0.000 0.857 376 Q CB -1.698 27.053 28.738 0.021 0.000 0.926 376 Q HN 0.340 nan 8.270 nan 0.000 0.415 377 P HA -0.103 nan 4.420 nan 0.000 0.217 377 P C 1.309 178.600 177.300 -0.016 0.000 1.150 377 P CA 1.252 64.346 63.100 -0.011 0.000 0.832 377 P CB -0.064 31.632 31.700 -0.007 0.000 0.787 378 V N -0.115 119.780 119.914 -0.031 0.000 2.261 378 V HA -0.234 3.943 4.120 0.096 0.000 0.246 378 V C 2.380 178.459 176.094 -0.024 0.000 1.047 378 V CA 1.728 64.009 62.300 -0.032 0.000 1.015 378 V CB -1.119 30.675 31.823 -0.048 0.000 0.642 378 V HN 0.037 nan 8.190 nan 0.000 0.446 379 I N 0.401 120.954 120.570 -0.028 0.000 2.315 379 I HA -0.190 4.037 4.170 0.096 0.000 0.248 379 I C 2.948 179.058 176.117 -0.013 0.000 1.117 379 I CA 1.661 62.949 61.300 -0.021 0.000 1.404 379 I CB -0.766 37.216 38.000 -0.030 0.000 1.071 379 I HN 0.473 nan 8.210 nan 0.000 0.419 380 E N 1.314 121.507 120.200 -0.012 0.000 2.051 380 E HA -0.175 4.233 4.350 0.096 0.000 0.192 380 E C 2.326 178.927 176.600 0.002 0.000 0.991 380 E CA 1.542 57.939 56.400 -0.005 0.000 0.799 380 E CB -0.859 28.838 29.700 -0.004 0.000 0.748 380 E HN 0.604 nan 8.360 nan 0.000 0.449 381 A N -0.171 122.651 122.820 0.003 0.000 1.898 381 A HA 0.192 4.570 4.320 0.096 0.000 0.216 381 A C 2.330 179.914 177.584 0.000 0.000 1.181 381 A CA 1.478 53.520 52.037 0.008 0.000 0.620 381 A CB -0.055 18.951 19.000 0.010 0.000 0.819 381 A HN 0.439 nan 8.150 nan 0.000 0.442 382 L N -1.909 119.310 121.223 -0.006 0.000 2.664 382 L HA 0.355 4.753 4.340 0.096 0.000 0.233 382 L C 1.246 178.117 176.870 0.002 0.000 1.113 382 L CA 0.236 55.072 54.840 -0.008 0.000 0.896 382 L CB -0.357 41.694 42.059 -0.014 0.000 1.163 382 L HN 0.626 nan 8.230 nan 0.000 0.497 383 G N 0.986 109.789 108.800 0.004 0.000 2.725 383 G HA2 -0.307 3.711 3.960 0.096 0.000 0.220 383 G HA3 -0.307 3.711 3.960 0.096 0.000 0.220 383 G C 0.551 175.463 174.900 0.021 0.000 1.357 383 G CA 0.025 45.131 45.100 0.010 0.000 0.866 383 G HN 0.193 nan 8.290 nan 0.000 0.548 384 T N -3.157 111.416 114.554 0.032 0.000 3.051 384 T HA 0.220 4.628 4.350 0.096 0.000 0.255 384 T C 0.874 175.639 174.700 0.108 0.000 1.085 384 T CA 1.317 63.446 62.100 0.049 0.000 1.109 384 T CB 0.245 69.136 68.868 0.038 0.000 0.921 384 T HN 0.413 nan 8.240 nan 0.000 0.488 385 D N 2.705 123.178 120.400 0.122 0.000 2.767 385 D HA 0.331 5.029 4.640 0.096 0.000 0.231 385 D C 0.146 176.669 176.300 0.372 0.000 1.105 385 D CA -0.093 54.050 54.000 0.238 0.000 1.024 385 D CB -0.531 40.304 40.800 0.058 0.000 1.123 385 D HN 0.722 nan 8.370 nan 0.000 0.470 386 I N -3.416 117.342 120.570 0.315 0.000 3.174 386 I HA 0.569 4.797 4.170 0.096 0.000 0.313 386 I C -0.780 175.242 176.117 -0.159 0.000 1.155 386 I CA -1.240 60.151 61.300 0.152 0.000 0.977 386 I CB 1.984 40.012 38.000 0.046 0.000 1.248 386 I HN -0.378 nan 8.210 nan 0.000 0.453 387 V N 3.608 123.373 119.914 -0.249 0.000 2.435 387 V HA 0.454 4.632 4.120 0.096 0.000 0.290 387 V C -0.064 175.998 176.094 -0.052 0.000 1.030 387 V CA -0.458 61.703 62.300 -0.231 0.000 0.881 387 V CB 1.451 33.111 31.823 -0.270 0.000 0.983 387 V HN 0.456 nan 8.190 nan 0.000 0.445 388 L N 4.679 125.927 121.223 0.042 0.000 2.282 388 L HA 0.547 4.944 4.340 0.096 0.000 0.288 388 L C -0.068 176.897 176.870 0.159 0.000 1.033 388 L CA -0.245 54.637 54.840 0.069 0.000 0.807 388 L CB 1.495 43.585 42.059 0.052 0.000 1.209 388 L HN 0.527 nan 8.230 nan 0.000 0.423 389 Q N 4.203 124.071 119.800 0.114 0.000 2.348 389 Q HA 0.442 4.840 4.340 0.096 0.000 0.265 389 Q C -1.679 174.373 176.000 0.087 0.000 0.998 389 Q CA -0.742 55.139 55.803 0.129 0.000 0.831 389 Q CB 1.813 30.662 28.738 0.185 0.000 1.251 389 Q HN 0.453 nan 8.270 nan 0.000 0.456 390 L N 4.010 125.294 121.223 0.102 0.000 2.353 390 L HA 0.460 4.857 4.340 0.096 0.000 0.270 390 L C 0.863 177.760 176.870 0.044 0.000 1.003 390 L CA -0.086 54.794 54.840 0.067 0.000 0.862 390 L CB 1.788 43.896 42.059 0.082 0.000 1.221 390 L HN 0.795 nan 8.230 nan 0.000 0.430 391 G N 1.590 110.401 108.800 0.018 0.000 2.670 391 G HA2 0.070 4.088 3.960 0.096 0.000 0.219 391 G HA3 0.070 4.088 3.960 0.096 0.000 0.219 391 G C 1.285 176.190 174.900 0.008 0.000 1.342 391 G CA 0.596 45.706 45.100 0.017 0.000 0.902 391 G HN 0.680 nan 8.290 nan 0.000 0.553 392 G N 0.589 109.386 108.800 -0.005 0.000 2.450 392 G HA2 0.071 4.088 3.960 0.096 0.000 0.220 392 G HA3 0.071 4.088 3.960 0.096 0.000 0.220 392 G C 1.625 176.477 174.900 -0.080 0.000 1.130 392 G CA 1.360 46.457 45.100 -0.005 0.000 0.760 392 G HN 0.714 nan 8.290 nan 0.000 0.557 393 G N -0.846 107.829 108.800 -0.210 0.000 2.776 393 G HA2 0.165 4.183 3.960 0.096 0.000 0.209 393 G HA3 0.165 4.183 3.960 0.096 0.000 0.209 393 G C 1.411 176.238 174.900 -0.122 0.000 1.145 393 G CA 1.447 46.275 45.100 -0.454 0.000 0.791 393 G HN 0.400 nan 8.290 nan 0.000 0.530 394 T N 0.139 114.725 114.554 0.053 0.000 3.114 394 T HA 0.102 4.510 4.350 0.096 0.000 0.240 394 T C 2.127 176.947 174.700 0.200 0.000 0.983 394 T CA -0.092 62.104 62.100 0.160 0.000 1.151 394 T CB -0.046 68.904 68.868 0.138 0.000 0.974 394 T HN 0.042 nan 8.240 nan 0.000 0.442 395 L N 1.548 122.851 121.223 0.133 0.000 2.201 395 L HA 0.163 4.561 4.340 0.096 0.000 0.212 395 L C 2.458 179.441 176.870 0.188 0.000 1.105 395 L CA 1.368 56.277 54.840 0.114 0.000 0.775 395 L CB -0.583 41.507 42.059 0.053 0.000 0.913 395 L HN 0.398 nan 8.230 nan 0.000 0.440 396 G N -2.911 106.073 108.800 0.306 0.000 2.920 396 G HA2 -0.138 3.880 3.960 0.096 0.000 0.208 396 G HA3 -0.138 3.880 3.960 0.096 0.000 0.208 396 G C 0.625 175.728 174.900 0.339 0.000 1.159 396 G CA -0.276 45.048 45.100 0.373 0.000 0.784 396 G HN 0.304 nan 8.290 nan 0.000 0.535 397 H N 1.582 120.838 119.070 0.309 0.000 3.094 397 H HA 0.018 4.631 4.556 0.096 0.000 0.320 397 H C -1.349 173.931 175.328 -0.080 0.000 1.000 397 H CA -1.009 55.079 56.048 0.067 0.000 1.413 397 H CB 1.632 31.472 29.762 0.130 0.000 1.405 397 H HN -0.007 nan 8.280 nan 0.000 0.586 398 P HA -0.107 nan 4.420 nan 0.000 0.218 398 P C 0.376 177.724 177.300 0.079 0.000 1.148 398 P CA 1.286 64.319 63.100 -0.112 0.000 0.822 398 P CB 0.360 31.899 31.700 -0.267 0.000 0.784 399 D N -0.917 119.675 120.400 0.319 0.000 2.358 399 D HA 0.290 4.987 4.640 0.096 0.000 0.224 399 D C 1.115 177.440 176.300 0.041 0.000 1.123 399 D CA 0.486 54.566 54.000 0.133 0.000 0.833 399 D CB 0.008 40.866 40.800 0.096 0.000 0.946 399 D HN 0.098 nan 8.370 nan 0.000 0.505 400 G N 1.516 110.364 108.800 0.079 0.000 2.707 400 G HA2 -0.190 3.827 3.960 0.096 0.000 0.686 400 G HA3 -0.190 3.827 3.960 0.096 0.000 0.686 400 G C -2.258 172.632 174.900 -0.017 0.000 1.315 400 G CA -0.936 44.175 45.100 0.018 0.000 0.832 400 G HN -0.120 nan 8.290 nan 0.000 0.573 401 P HA -0.012 nan 4.420 nan 0.000 0.215 401 P C 2.260 179.517 177.300 -0.071 0.000 1.153 401 P CA 2.887 65.974 63.100 -0.022 0.000 0.853 401 P CB -0.003 31.672 31.700 -0.042 0.000 0.788 402 A N 0.015 122.777 122.820 -0.098 0.000 1.902 402 A HA -0.103 4.275 4.320 0.096 0.000 0.217 402 A C 2.326 179.821 177.584 -0.149 0.000 1.181 402 A CA 2.132 54.099 52.037 -0.117 0.000 0.623 402 A CB -1.589 17.345 19.000 -0.111 0.000 0.818 402 A HN 0.198 nan 8.150 nan 0.000 0.443 403 A N -0.526 122.159 122.820 -0.224 0.000 1.930 403 A HA 0.191 4.569 4.320 0.096 0.000 0.217 403 A C 2.404 179.645 177.584 -0.572 0.000 1.175 403 A CA 1.735 53.538 52.037 -0.391 0.000 0.627 403 A CB -1.361 17.346 19.000 -0.488 0.000 0.815 403 A HN 0.722 nan 8.150 nan 0.000 0.443 404 G N -0.183 108.338 108.800 -0.465 0.000 2.469 404 G HA2 -0.078 3.940 3.960 0.096 0.000 0.219 404 G HA3 -0.078 3.940 3.960 0.096 0.000 0.219 404 G C 1.747 176.667 174.900 0.035 0.000 1.150 404 G CA 1.646 46.710 45.100 -0.061 0.000 0.763 404 G HN 0.789 nan 8.290 nan 0.000 0.561 405 A N 0.778 123.605 122.820 0.013 0.000 1.873 405 A HA 0.014 4.391 4.320 0.096 0.000 0.215 405 A C 2.439 180.042 177.584 0.031 0.000 1.186 405 A CA 1.562 53.661 52.037 0.104 0.000 0.616 405 A CB -0.410 18.636 19.000 0.078 0.000 0.823 405 A HN 0.347 nan 8.150 nan 0.000 0.442 406 R N -0.399 120.085 120.500 -0.026 0.000 2.127 406 R HA -0.145 4.253 4.340 0.096 0.000 0.238 406 R C 2.386 178.680 176.300 -0.011 0.000 1.134 406 R CA 1.200 57.286 56.100 -0.023 0.000 0.975 406 R CB -0.493 29.783 30.300 -0.039 0.000 0.865 406 R HN 0.538 nan 8.270 nan 0.000 0.447 407 A N 0.731 123.551 122.820 -0.001 0.000 1.873 407 A HA -0.090 4.288 4.320 0.096 0.000 0.215 407 A C 2.389 179.963 177.584 -0.018 0.000 1.186 407 A CA 1.226 53.303 52.037 0.068 0.000 0.616 407 A CB -0.474 18.671 19.000 0.241 0.000 0.823 407 A HN 0.100 nan 8.150 nan 0.000 0.442 408 V N 0.331 120.170 119.914 -0.126 0.000 2.295 408 V HA -0.236 3.941 4.120 0.096 0.000 0.246 408 V C 2.668 178.541 176.094 -0.368 0.000 1.049 408 V CA 2.026 64.108 62.300 -0.363 0.000 1.024 408 V CB -0.809 30.491 31.823 -0.872 0.000 0.648 408 V HN 0.437 nan 8.190 nan 0.000 0.447 409 R N -0.212 120.120 120.500 -0.279 0.000 2.189 409 R HA -0.103 4.295 4.340 0.096 0.000 0.223 409 R C 2.228 178.463 176.300 -0.107 0.000 1.092 409 R CA 1.078 57.082 56.100 -0.160 0.000 0.989 409 R CB -0.443 29.830 30.300 -0.044 0.000 0.876 409 R HN 0.645 nan 8.270 nan 0.000 0.457 410 Q N -0.293 119.464 119.800 -0.071 0.000 2.049 410 Q HA 0.007 4.404 4.340 0.096 0.000 0.198 410 Q C 2.157 178.074 176.000 -0.138 0.000 0.971 410 Q CA 1.415 57.201 55.803 -0.029 0.000 0.833 410 Q CB -0.126 28.646 28.738 0.057 0.000 0.896 410 Q HN 0.302 nan 8.270 nan 0.000 0.434 411 A N 0.984 123.733 122.820 -0.119 0.000 1.908 411 A HA -0.211 4.166 4.320 0.096 0.000 0.218 411 A C 2.021 179.476 177.584 -0.214 0.000 1.181 411 A CA 1.330 53.277 52.037 -0.150 0.000 0.627 411 A CB -0.719 18.214 19.000 -0.110 0.000 0.818 411 A HN 0.328 nan 8.150 nan 0.000 0.445 412 I N -0.380 120.070 120.570 -0.200 0.000 2.252 412 I HA -0.229 3.999 4.170 0.096 0.000 0.245 412 I C 1.996 177.996 176.117 -0.195 0.000 1.102 412 I CA 1.368 62.563 61.300 -0.174 0.000 1.385 412 I CB -0.493 37.420 38.000 -0.146 0.000 1.064 412 I HN 0.272 nan 8.210 nan 0.000 0.414 413 D N 1.216 121.481 120.400 -0.226 0.000 2.106 413 D HA -0.226 4.472 4.640 0.096 0.000 0.191 413 D C 2.240 178.274 176.300 -0.444 0.000 0.997 413 D CA 1.890 55.731 54.000 -0.265 0.000 0.834 413 D CB -0.224 40.447 40.800 -0.216 0.000 0.956 413 D HN 0.375 nan 8.370 nan 0.000 0.448 414 A N 0.909 123.264 122.820 -0.775 0.000 1.865 414 A HA -0.168 4.210 4.320 0.096 0.000 0.217 414 A C 2.474 179.842 177.584 -0.360 0.000 1.191 414 A CA 1.228 52.759 52.037 -0.843 0.000 0.623 414 A CB -0.843 17.613 19.000 -0.907 0.000 0.826 414 A HN 0.234 nan 8.150 nan 0.000 0.444 415 I N -0.643 119.774 120.570 -0.255 0.000 2.264 415 I HA -0.280 3.948 4.170 0.096 0.000 0.248 415 I C 2.459 178.508 176.117 -0.114 0.000 1.111 415 I CA 1.144 62.358 61.300 -0.143 0.000 1.382 415 I CB -0.382 37.552 38.000 -0.109 0.000 1.060 415 I HN 0.274 nan 8.210 nan 0.000 0.418 416 M N -0.156 119.368 119.600 -0.126 0.000 2.279 416 M HA -0.194 4.343 4.480 0.096 0.000 0.264 416 M C 1.975 178.232 176.300 -0.071 0.000 1.062 416 M CA 1.728 56.979 55.300 -0.082 0.000 1.099 416 M CB -0.903 31.651 32.600 -0.075 0.000 1.394 416 M HN 0.365 nan 8.290 nan 0.000 0.426 417 Q N -1.224 118.516 119.800 -0.100 0.000 2.384 417 Q HA 0.227 4.625 4.340 0.096 0.000 0.207 417 Q C 0.971 176.944 176.000 -0.045 0.000 0.904 417 Q CA 0.484 56.248 55.803 -0.064 0.000 0.933 417 Q CB 0.634 29.331 28.738 -0.069 0.000 1.077 417 Q HN 0.680 nan 8.270 nan 0.000 0.522 418 G N 1.446 110.211 108.800 -0.059 0.000 2.130 418 G HA2 -0.232 3.785 3.960 0.096 0.000 0.216 418 G HA3 -0.232 3.785 3.960 0.096 0.000 0.216 418 G C -0.078 174.808 174.900 -0.022 0.000 0.999 418 G CA -0.296 44.784 45.100 -0.033 0.000 0.686 418 G HN 0.266 nan 8.290 nan 0.000 0.515 419 I N 1.631 122.175 120.570 -0.043 0.000 2.328 419 I HA 0.284 4.512 4.170 0.096 0.000 0.287 419 I C -1.947 174.173 176.117 0.005 0.000 1.012 419 I CA -2.418 58.884 61.300 0.003 0.000 1.195 419 I CB 1.578 39.609 38.000 0.052 0.000 1.350 419 I HN -0.169 nan 8.210 nan 0.000 0.464 420 P HA -0.078 nan 4.420 nan 0.000 0.261 420 P C 0.640 178.002 177.300 0.102 0.000 1.165 420 P CA -0.085 63.047 63.100 0.053 0.000 0.759 420 P CB 0.516 32.246 31.700 0.051 0.000 0.772 421 L N 3.018 124.312 121.223 0.120 0.000 2.079 421 L HA -0.179 4.219 4.340 0.096 0.000 0.210 421 L C 1.806 178.790 176.870 0.191 0.000 1.081 421 L CA 1.904 56.840 54.840 0.160 0.000 0.752 421 L CB -1.050 41.113 42.059 0.174 0.000 0.896 421 L HN 0.389 nan 8.230 nan 0.000 0.433 422 D N -0.803 119.713 120.400 0.193 0.000 2.149 422 D HA -0.231 4.466 4.640 0.096 0.000 0.198 422 D C 2.116 178.492 176.300 0.127 0.000 0.990 422 D CA 1.241 55.337 54.000 0.160 0.000 0.839 422 D CB 0.142 41.025 40.800 0.138 0.000 0.948 422 D HN 0.515 nan 8.370 nan 0.000 0.460 423 E N -0.671 119.608 120.200 0.130 0.000 2.051 423 E HA -0.168 4.239 4.350 0.096 0.000 0.189 423 E C 2.069 178.767 176.600 0.163 0.000 0.979 423 E CA 0.322 56.795 56.400 0.122 0.000 0.803 423 E CB -0.166 29.600 29.700 0.110 0.000 0.761 423 E HN 0.293 nan 8.360 nan 0.000 0.451 424 Y N 0.455 120.793 120.300 0.064 0.000 2.274 424 Y HA -0.136 4.472 4.550 0.096 0.000 0.290 424 Y C 2.030 178.028 175.900 0.164 0.000 1.145 424 Y CA 1.377 59.526 58.100 0.082 0.000 1.203 424 Y CB -0.040 38.410 38.460 -0.018 0.000 0.984 424 Y HN 0.185 nan 8.280 nan 0.000 0.533 425 A N -0.550 122.387 122.820 0.196 0.000 2.172 425 A HA -0.108 4.270 4.320 0.096 0.000 0.216 425 A C 1.933 179.562 177.584 0.076 0.000 1.154 425 A CA 1.086 53.208 52.037 0.141 0.000 0.701 425 A CB -0.401 18.672 19.000 0.122 0.000 0.789 425 A HN 0.302 nan 8.150 nan 0.000 0.465 426 K N -0.039 120.392 120.400 0.051 0.000 2.097 426 K HA -0.079 4.299 4.320 0.096 0.000 0.206 426 K C 1.651 178.221 176.600 -0.051 0.000 1.049 426 K CA 1.824 58.114 56.287 0.005 0.000 0.933 426 K CB -0.313 32.191 32.500 0.006 0.000 0.717 426 K HN 0.617 nan 8.250 nan 0.000 0.442 427 T N -2.613 111.879 114.554 -0.103 0.000 3.215 427 T HA 0.212 4.619 4.350 0.096 0.000 0.271 427 T C -0.621 173.725 174.700 -0.589 0.000 1.012 427 T CA -0.620 61.302 62.100 -0.296 0.000 0.899 427 T CB -0.303 68.349 68.868 -0.359 0.000 1.089 427 T HN 0.015 nan 8.240 nan 0.000 0.552 428 H N -0.127 118.849 119.070 -0.157 0.000 3.108 428 H HA 0.571 5.185 4.556 0.096 0.000 0.301 428 H C 1.117 176.428 175.328 -0.030 0.000 1.139 428 H CA -0.337 55.647 56.048 -0.106 0.000 1.552 428 H CB 1.385 31.068 29.762 -0.130 0.000 1.663 428 H HN 0.119 nan 8.280 nan 0.000 0.517 429 K N 2.130 122.556 120.400 0.044 0.000 2.032 429 K HA -0.183 4.195 4.320 0.096 0.000 0.209 429 K C 1.663 178.321 176.600 0.097 0.000 1.048 429 K CA 2.116 58.429 56.287 0.043 0.000 0.927 429 K CB -0.411 32.096 32.500 0.011 0.000 0.712 429 K HN 0.624 nan 8.250 nan 0.000 0.441 430 E N 0.313 120.586 120.200 0.121 0.000 2.058 430 E HA -0.125 4.283 4.350 0.096 0.000 0.194 430 E C 2.012 178.793 176.600 0.302 0.000 0.997 430 E CA 1.212 57.740 56.400 0.214 0.000 0.801 430 E CB -0.333 29.406 29.700 0.066 0.000 0.746 430 E HN 0.389 nan 8.360 nan 0.000 0.450 431 L N 0.734 122.075 121.223 0.197 0.000 2.017 431 L HA -0.120 4.278 4.340 0.096 0.000 0.208 431 L C 2.117 179.053 176.870 0.110 0.000 1.073 431 L CA 2.200 57.139 54.840 0.164 0.000 0.745 431 L CB -0.973 41.185 42.059 0.164 0.000 0.894 431 L HN 0.129 nan 8.230 nan 0.000 0.432 432 A N -0.601 122.275 122.820 0.092 0.000 1.908 432 A HA -0.197 4.181 4.320 0.096 0.000 0.218 432 A C 2.327 179.898 177.584 -0.020 0.000 1.181 432 A CA 1.536 53.597 52.037 0.040 0.000 0.627 432 A CB -0.539 18.481 19.000 0.033 0.000 0.818 432 A HN 0.450 nan 8.150 nan 0.000 0.445 433 R N -0.422 120.065 120.500 -0.021 0.000 2.120 433 R HA -0.054 4.344 4.340 0.096 0.000 0.234 433 R C 2.360 178.445 176.300 -0.358 0.000 1.123 433 R CA 1.286 57.301 56.100 -0.142 0.000 0.975 433 R CB -0.935 29.340 30.300 -0.041 0.000 0.866 433 R HN 0.554 nan 8.270 nan 0.000 0.446 434 A N 1.227 123.878 122.820 -0.282 0.000 1.873 434 A HA -0.068 4.310 4.320 0.096 0.000 0.215 434 A C 2.335 179.832 177.584 -0.145 0.000 1.186 434 A CA 0.882 52.754 52.037 -0.275 0.000 0.616 434 A CB -0.511 18.562 19.000 0.122 0.000 0.823 434 A HN 0.176 nan 8.150 nan 0.000 0.442 435 L N -0.569 120.617 121.223 -0.062 0.000 2.131 435 L HA -0.202 4.196 4.340 0.096 0.000 0.210 435 L C 2.592 179.399 176.870 -0.105 0.000 1.092 435 L CA 1.747 56.552 54.840 -0.059 0.000 0.759 435 L CB -0.553 41.488 42.059 -0.031 0.000 0.903 435 L HN 0.620 nan 8.230 nan 0.000 0.435 436 E N 0.831 120.938 120.200 -0.155 0.000 2.106 436 E HA -0.266 4.142 4.350 0.096 0.000 0.192 436 E C 2.218 178.662 176.600 -0.260 0.000 0.984 436 E CA 1.226 57.524 56.400 -0.170 0.000 0.806 436 E CB 0.167 29.769 29.700 -0.163 0.000 0.750 436 E HN 0.369 nan 8.360 nan 0.000 0.458 437 K N -0.756 119.371 120.400 -0.455 0.000 2.098 437 K HA -0.063 4.315 4.320 0.096 0.000 0.203 437 K C 1.412 177.661 176.600 -0.585 0.000 1.051 437 K CA 1.062 56.942 56.287 -0.678 0.000 0.957 437 K CB 0.127 31.893 32.500 -1.223 0.000 0.738 437 K HN 0.233 nan 8.250 nan 0.000 0.447 438 W N 0.474 121.616 121.300 -0.263 0.000 2.940 438 W HA 0.283 5.002 4.660 0.098 0.000 0.297 438 W C 1.110 177.489 176.519 -0.233 0.000 1.149 438 W CA 0.500 57.618 57.345 -0.377 0.000 1.564 438 W CB -0.375 28.549 29.460 -0.894 0.000 1.010 438 W HN 0.402 nan 8.180 nan 0.000 0.578 439 G N 1.771 110.587 108.800 0.027 0.000 2.611 439 G HA2 -0.363 3.655 3.960 0.096 0.000 0.301 439 G HA3 -0.363 3.655 3.960 0.096 0.000 0.301 439 G C -0.045 174.866 174.900 0.019 0.000 1.233 439 G CA 1.235 46.361 45.100 0.043 0.000 0.993 439 G HN 0.456 nan 8.290 nan 0.000 0.553 440 H N -0.927 118.260 119.070 0.195 0.000 2.475 440 H HA 0.552 5.165 4.556 0.095 0.000 0.276 440 H C 0.729 176.177 175.328 0.200 0.000 1.126 440 H CA 0.163 56.335 56.048 0.206 0.000 1.023 440 H CB 0.640 30.463 29.762 0.103 0.000 1.669 440 H HN 0.434 nan 8.280 nan 0.000 0.573 441 V N 1.312 121.419 119.914 0.321 0.000 2.715 441 V HA 0.086 4.264 4.120 0.096 0.000 0.299 441 V C 0.274 176.520 176.094 0.252 0.000 1.054 441 V CA 0.223 62.666 62.300 0.239 0.000 1.077 441 V CB 1.127 33.057 31.823 0.179 0.000 0.972 441 V HN 0.347 nan 8.190 nan 0.000 0.484 442 T N 9.092 123.733 114.554 0.144 0.000 2.811 442 T HA 0.395 4.803 4.350 0.096 0.000 0.309 442 T C -2.475 172.275 174.700 0.083 0.000 1.005 442 T CA -0.643 61.514 62.100 0.095 0.000 0.955 442 T CB 0.843 69.745 68.868 0.058 0.000 0.970 442 T HN 0.670 nan 8.240 nan 0.000 0.496 443 P HA 0.376 nan 4.420 nan 0.000 0.268 443 P C -0.683 176.643 177.300 0.044 0.000 1.205 443 P CA -0.260 62.877 63.100 0.061 0.000 0.771 443 P CB 0.710 32.435 31.700 0.042 0.000 0.858 444 V N 0.000 119.939 119.914 0.042 0.000 2.409 444 V HA 0.000 4.178 4.120 0.096 0.000 0.244 444 V CA 0.000 62.321 62.300 0.035 0.000 1.235 444 V CB 0.000 31.844 31.823 0.035 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556