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 3kdo_1_A 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 GAGKLEGERD ITLGFVDLLR 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 58.317 58.100 0.362 0.000 1.940 9 Y CB 0.000 38.587 38.460 0.212 0.000 1.050 10 D N -0.326 120.219 120.400 0.241 0.000 2.144 10 D HA -0.169 4.470 4.640 -0.003 0.000 0.200 10 D C 1.689 178.087 176.300 0.163 0.000 0.978 10 D CA 1.873 55.976 54.000 0.171 0.000 0.833 10 D CB -0.654 40.225 40.800 0.131 0.000 0.961 10 D HN 1.009 nan 8.370 nan 0.000 0.470 11 Y N 0.180 120.510 120.300 0.050 0.000 2.207 11 Y HA -0.175 4.373 4.550 -0.003 0.000 0.287 11 Y C 1.608 177.423 175.900 -0.141 0.000 1.156 11 Y CA 1.416 59.469 58.100 -0.078 0.000 1.182 11 Y CB -0.598 37.771 38.460 -0.152 0.000 0.979 11 Y HN 0.354 nan 8.280 nan 0.000 0.521 12 Y N -0.212 119.957 120.300 -0.219 0.000 2.619 12 Y HA 0.152 4.701 4.550 -0.003 0.000 0.308 12 Y C 0.175 175.919 175.900 -0.262 0.000 1.192 12 Y CA -0.002 57.872 58.100 -0.376 0.000 1.319 12 Y CB -0.329 38.026 38.460 -0.175 0.000 1.030 12 Y HN -0.174 nan 8.280 nan 0.000 0.517 13 V N 0.945 120.817 119.914 -0.069 0.000 2.384 13 V HA 0.278 4.397 4.120 -0.003 0.000 0.287 13 V C -0.721 175.353 176.094 -0.034 0.000 1.020 13 V CA -0.712 61.591 62.300 0.005 0.000 0.850 13 V CB 1.716 33.577 31.823 0.063 0.000 0.987 13 V HN 0.049 nan 8.190 nan 0.000 0.436 14 D N 3.602 124.014 120.400 0.020 0.000 2.411 14 D HA 0.241 4.880 4.640 -0.003 0.000 0.239 14 D C 0.649 177.038 176.300 0.149 0.000 1.307 14 D CA -0.477 53.548 54.000 0.043 0.000 0.930 14 D CB 1.137 41.938 40.800 0.000 0.000 1.395 14 D HN 0.448 nan 8.370 nan 0.000 0.536 15 K N 0.700 121.162 120.400 0.104 0.000 2.574 15 K HA 0.089 4.407 4.320 -0.003 0.000 0.193 15 K C 1.605 178.298 176.600 0.154 0.000 1.035 15 K CA 0.683 57.050 56.287 0.134 0.000 0.982 15 K CB 0.490 32.961 32.500 -0.048 0.000 0.795 15 K HN 0.346 nan 8.250 nan 0.000 0.491 16 G N 0.275 109.155 108.800 0.134 0.000 2.662 16 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.212 16 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.212 16 G C 0.069 175.043 174.900 0.122 0.000 1.141 16 G CA -0.314 44.849 45.100 0.105 0.000 0.797 16 G HN 0.263 nan 8.290 nan 0.000 0.531 17 Y N 2.424 122.751 120.300 0.046 0.000 2.721 17 Y HA 0.346 4.894 4.550 -0.003 0.000 0.329 17 Y C 0.422 176.274 175.900 -0.080 0.000 1.211 17 Y CA 0.222 58.312 58.100 -0.016 0.000 1.512 17 Y CB 0.183 38.624 38.460 -0.032 0.000 1.249 17 Y HN 0.179 nan 8.280 nan 0.000 0.549 18 E N 8.324 128.159 120.200 -0.609 0.000 2.134 18 E HA 0.382 4.730 4.350 -0.003 0.000 0.278 18 E C -2.848 173.300 176.600 -0.753 0.000 0.959 18 E CA -2.464 53.636 56.400 -0.501 0.000 0.783 18 E CB 0.231 29.753 29.700 -0.296 0.000 1.095 18 E HN 0.564 nan 8.360 nan 0.000 0.399 19 P HA 0.165 nan 4.420 nan 0.000 0.271 19 P C -0.246 176.945 177.300 -0.181 0.000 1.218 19 P CA -0.132 62.778 63.100 -0.317 0.000 0.780 19 P CB 1.355 32.809 31.700 -0.411 0.000 0.901 20 S N 1.651 117.333 115.700 -0.029 0.000 2.422 20 S HA 0.159 4.628 4.470 -0.003 0.000 0.298 20 S C 1.018 175.675 174.600 0.095 0.000 1.118 20 S CA -0.705 57.511 58.200 0.025 0.000 1.083 20 S CB 0.023 63.275 63.200 0.087 0.000 0.971 20 S HN 0.239 nan 8.310 nan 0.000 0.478 21 K N 3.001 123.442 120.400 0.068 0.000 2.515 21 K HA 0.029 4.347 4.320 -0.003 0.000 0.196 21 K C 0.912 177.662 176.600 0.250 0.000 1.038 21 K CA 0.686 57.056 56.287 0.138 0.000 0.967 21 K CB 0.108 32.661 32.500 0.090 0.000 0.780 21 K HN 0.430 nan 8.250 nan 0.000 0.483 22 K N -0.443 120.065 120.400 0.180 0.000 2.464 22 K HA 0.147 4.466 4.320 -0.003 0.000 0.206 22 K C 1.248 177.920 176.600 0.119 0.000 1.186 22 K CA 0.248 56.609 56.287 0.125 0.000 0.990 22 K CB 0.881 33.428 32.500 0.078 0.000 1.003 22 K HN 0.049 nan 8.250 nan 0.000 0.562 23 R N 0.255 120.906 120.500 0.252 0.000 2.469 23 R HA 0.196 4.534 4.340 -0.003 0.000 0.250 23 R C -0.311 176.310 176.300 0.535 0.000 0.909 23 R CA -0.088 56.309 56.100 0.495 0.000 1.050 23 R CB 0.980 31.539 30.300 0.432 0.000 1.256 23 R HN -0.018 nan 8.270 nan 0.000 0.550 24 D N 0.907 121.535 120.400 0.381 0.000 2.198 24 D HA 0.359 4.997 4.640 -0.003 0.000 0.247 24 D C -0.409 176.150 176.300 0.432 0.000 1.010 24 D CA -0.321 53.899 54.000 0.368 0.000 0.880 24 D CB 2.228 43.202 40.800 0.290 0.000 1.209 24 D HN -0.067 nan 8.370 nan 0.000 0.451 25 I N 2.523 123.360 120.570 0.445 0.000 2.339 25 I HA 0.238 4.407 4.170 -0.003 0.000 0.290 25 I C -0.267 176.184 176.117 0.557 0.000 0.994 25 I CA -0.716 60.868 61.300 0.473 0.000 1.191 25 I CB 1.372 39.584 38.000 0.354 0.000 1.343 25 I HN 0.043 nan 8.210 nan 0.000 0.458 26 I N 5.645 126.549 120.570 0.558 0.000 2.339 26 I HA 0.441 4.609 4.170 -0.003 0.000 0.290 26 I C 0.375 176.727 176.117 0.391 0.000 0.994 26 I CA -0.622 60.964 61.300 0.476 0.000 1.191 26 I CB 1.413 39.640 38.000 0.379 0.000 1.343 26 I HN 0.558 nan 8.210 nan 0.000 0.458 27 A N 7.283 130.344 122.820 0.401 0.000 2.277 27 A HA 0.596 4.914 4.320 -0.003 0.000 0.318 27 A C -0.336 177.237 177.584 -0.019 0.000 1.339 27 A CA -0.518 51.616 52.037 0.162 0.000 0.875 27 A CB 0.539 19.749 19.000 0.350 0.000 1.158 27 A HN 0.428 nan 8.150 nan 0.000 0.514 28 V N 3.115 122.934 119.914 -0.159 0.000 2.470 28 V HA 0.243 4.361 4.120 -0.003 0.000 0.276 28 V C -0.660 175.233 176.094 -0.335 0.000 1.040 28 V CA 0.548 62.772 62.300 -0.127 0.000 1.008 28 V CB -0.487 31.308 31.823 -0.046 0.000 0.990 28 V HN 0.633 nan 8.190 nan 0.000 0.477 29 F N 3.977 123.948 119.950 0.034 0.000 2.460 29 F HA 0.494 5.019 4.527 -0.003 0.000 0.341 29 F C 0.487 176.330 175.800 0.071 0.000 1.130 29 F CA -0.774 57.254 58.000 0.047 0.000 0.962 29 F CB 1.490 40.495 39.000 0.008 0.000 1.171 29 F HN 0.354 nan 8.300 nan 0.000 0.436 30 R N 3.733 124.390 120.500 0.263 0.000 2.309 30 R HA 0.478 4.816 4.340 -0.003 0.000 0.331 30 R C -1.365 175.112 176.300 0.294 0.000 1.116 30 R CA -0.091 56.167 56.100 0.264 0.000 0.970 30 R CB 0.063 30.511 30.300 0.247 0.000 1.024 30 R HN 0.511 nan 8.270 nan 0.000 0.472 31 V N 3.589 123.673 119.914 0.285 0.000 2.612 31 V HA 0.370 4.488 4.120 -0.003 0.000 0.301 31 V C 0.098 176.359 176.094 0.279 0.000 1.046 31 V CA -0.592 61.861 62.300 0.255 0.000 0.946 31 V CB 2.045 33.981 31.823 0.189 0.000 1.003 31 V HN 0.735 nan 8.190 nan 0.000 0.459 32 T N 5.202 119.897 114.554 0.235 0.000 3.009 32 T HA 0.364 4.713 4.350 -0.003 0.000 0.346 32 T C -2.704 172.098 174.700 0.169 0.000 1.092 32 T CA -0.989 61.236 62.100 0.207 0.000 1.080 32 T CB 1.453 70.420 68.868 0.164 0.000 1.037 32 T HN 0.429 nan 8.240 nan 0.000 0.487 33 P HA 0.241 nan 4.420 nan 0.000 0.268 33 P C 0.123 177.508 177.300 0.141 0.000 1.208 33 P CA -0.144 63.051 63.100 0.158 0.000 0.777 33 P CB 0.483 32.322 31.700 0.232 0.000 0.875 34 A N 1.852 124.733 122.820 0.101 0.000 2.227 34 A HA 0.419 4.737 4.320 -0.003 0.000 0.279 34 A C 0.656 178.375 177.584 0.225 0.000 1.367 34 A CA 0.362 52.477 52.037 0.130 0.000 0.824 34 A CB -1.121 17.925 19.000 0.076 0.000 1.214 34 A HN 0.551 nan 8.150 nan 0.000 0.514 35 E N -1.158 119.170 120.200 0.214 0.000 2.152 35 E HA 0.459 4.808 4.350 -0.003 0.000 0.285 35 E C 0.621 177.329 176.600 0.180 0.000 1.043 35 E CA -0.112 56.389 56.400 0.168 0.000 0.839 35 E CB -0.228 29.532 29.700 0.100 0.000 1.069 35 E HN 2.547 nan 8.360 nan 0.000 0.399 36 G N 1.511 110.366 108.800 0.091 0.000 2.356 36 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.233 36 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.233 36 G C -0.512 174.140 174.900 -0.414 0.000 1.105 36 G CA 0.021 45.043 45.100 -0.130 0.000 0.861 36 G HN 0.831 nan 8.290 nan 0.000 0.493 37 Y N -1.260 119.074 120.300 0.057 0.000 2.480 37 Y HA 0.638 5.186 4.550 -0.003 0.000 0.329 37 Y C 0.721 176.662 175.900 0.068 0.000 1.127 37 Y CA -0.026 58.108 58.100 0.058 0.000 1.037 37 Y CB 1.106 39.603 38.460 0.060 0.000 1.320 37 Y HN 0.584 nan 8.280 nan 0.000 0.446 38 T N 0.452 115.117 114.554 0.185 0.000 2.788 38 T HA 0.537 4.885 4.350 -0.003 0.000 0.287 38 T C 1.579 176.335 174.700 0.093 0.000 1.007 38 T CA 0.273 62.433 62.100 0.101 0.000 1.005 38 T CB 0.185 69.066 68.868 0.022 0.000 1.012 38 T HN 0.848 nan 8.240 nan 0.000 0.530 39 I N 0.310 120.854 120.570 -0.043 0.000 2.286 39 I HA -0.020 4.148 4.170 -0.003 0.000 0.248 39 I C 2.360 178.499 176.117 0.036 0.000 1.115 39 I CA 2.536 63.781 61.300 -0.093 0.000 1.392 39 I CB -1.521 36.039 38.000 -0.733 0.000 1.065 39 I HN 0.844 nan 8.210 nan 0.000 0.418 40 E N 0.925 121.117 120.200 -0.013 0.000 2.077 40 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 40 E C 2.457 179.113 176.600 0.092 0.000 0.989 40 E CA 2.039 58.475 56.400 0.060 0.000 0.800 40 E CB -0.801 28.852 29.700 -0.079 0.000 0.746 40 E HN 0.826 nan 8.360 nan 0.000 0.452 41 Q N 0.607 120.463 119.800 0.092 0.000 2.224 41 Q HA 0.097 4.435 4.340 -0.003 0.000 0.203 41 Q C 2.185 178.244 176.000 0.098 0.000 0.970 41 Q CA 1.658 57.541 55.803 0.134 0.000 0.865 41 Q CB -0.739 28.138 28.738 0.232 0.000 0.922 41 Q HN 0.367 nan 8.270 nan 0.000 0.445 42 A N 0.884 123.756 122.820 0.086 0.000 1.826 42 A HA 0.343 4.661 4.320 -0.003 0.000 0.214 42 A C 2.781 180.363 177.584 -0.004 0.000 1.212 42 A CA 2.011 54.069 52.037 0.036 0.000 0.605 42 A CB -1.155 17.895 19.000 0.083 0.000 0.861 42 A HN 1.206 nan 8.150 nan 0.000 0.447 43 A N -0.429 122.399 122.820 0.013 0.000 1.997 43 A HA -0.029 4.289 4.320 -0.003 0.000 0.221 43 A C 2.337 179.895 177.584 -0.043 0.000 1.172 43 A CA 2.334 54.339 52.037 -0.053 0.000 0.645 43 A CB -1.519 17.439 19.000 -0.070 0.000 0.813 43 A HN 0.830 nan 8.150 nan 0.000 0.454 44 G N -0.617 108.197 108.800 0.024 0.000 2.552 44 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.216 44 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.216 44 G C 1.831 176.717 174.900 -0.024 0.000 1.240 44 G CA 1.699 46.826 45.100 0.045 0.000 0.796 44 G HN 0.941 nan 8.290 nan 0.000 0.568 45 A N -0.237 122.564 122.820 -0.032 0.000 1.948 45 A HA 0.019 4.337 4.320 -0.003 0.000 0.220 45 A C 2.631 180.122 177.584 -0.154 0.000 1.177 45 A CA 2.093 54.087 52.037 -0.072 0.000 0.636 45 A CB -0.694 18.268 19.000 -0.064 0.000 0.815 45 A HN 0.302 nan 8.150 nan 0.000 0.449 46 V N -0.271 119.533 119.914 -0.184 0.000 2.237 46 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 46 V C 3.082 179.009 176.094 -0.277 0.000 1.046 46 V CA 2.064 64.197 62.300 -0.278 0.000 1.007 46 V CB -1.336 30.257 31.823 -0.382 0.000 0.638 46 V HN 0.626 nan 8.190 nan 0.000 0.445 47 A N -0.259 122.411 122.820 -0.250 0.000 1.986 47 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 47 A C 2.344 179.694 177.584 -0.391 0.000 1.171 47 A CA 2.406 54.299 52.037 -0.240 0.000 0.640 47 A CB -0.720 18.165 19.000 -0.192 0.000 0.811 47 A HN 0.619 nan 8.150 nan 0.000 0.451 48 A N -0.661 121.804 122.820 -0.591 0.000 1.854 48 A HA -0.063 4.255 4.320 -0.003 0.000 0.214 48 A C 1.886 179.202 177.584 -0.447 0.000 1.192 48 A CA 1.405 52.828 52.037 -1.022 0.000 0.611 48 A CB -0.386 18.096 19.000 -0.863 0.000 0.832 48 A HN 0.396 nan 8.150 nan 0.000 0.442 49 E N 0.751 120.800 120.200 -0.253 0.000 2.338 49 E HA -0.092 4.256 4.350 -0.003 0.000 0.197 49 E C 1.748 178.292 176.600 -0.094 0.000 1.007 49 E CA 1.207 57.530 56.400 -0.128 0.000 0.849 49 E CB -0.315 29.323 29.700 -0.103 0.000 0.774 49 E HN 0.696 nan 8.360 nan 0.000 0.506 50 S N -0.763 114.880 115.700 -0.095 0.000 2.614 50 S HA 0.165 4.633 4.470 -0.003 0.000 0.230 50 S C 1.124 175.798 174.600 0.124 0.000 0.952 50 S CA 0.333 58.541 58.200 0.015 0.000 0.949 50 S CB 0.145 63.376 63.200 0.051 0.000 0.786 50 S HN 0.166 nan 8.310 nan 0.000 0.478 51 S N 1.083 116.794 115.700 0.018 0.000 5.007 51 S HA 0.178 4.646 4.470 -0.003 0.000 0.151 51 S C 1.147 175.742 174.600 -0.008 0.000 1.182 51 S CA 0.489 58.698 58.200 0.016 0.000 1.145 51 S CB -0.199 63.011 63.200 0.017 0.000 2.073 51 S HN 0.533 nan 8.310 nan 0.000 0.745 52 T N -0.267 114.305 114.554 0.030 0.000 2.975 52 T HA 0.494 4.843 4.350 -0.003 0.000 0.257 52 T C 1.162 176.062 174.700 0.334 0.000 1.003 52 T CA 0.544 62.756 62.100 0.187 0.000 0.932 52 T CB -0.201 68.780 68.868 0.189 0.000 1.087 52 T HN 0.843 nan 8.240 nan 0.000 0.512 53 G N 0.691 109.571 108.800 0.134 0.000 2.590 53 G HA2 0.450 4.408 3.960 -0.003 0.000 0.276 53 G HA3 0.450 4.408 3.960 -0.003 0.000 0.276 53 G C -0.241 174.738 174.900 0.131 0.000 1.337 53 G CA 0.543 45.737 45.100 0.156 0.000 1.030 53 G HN 0.525 nan 8.290 nan 0.000 0.534 54 T N -2.219 112.413 114.554 0.131 0.000 2.637 54 T HA 0.395 4.744 4.350 -0.003 0.000 0.303 54 T C -0.638 174.154 174.700 0.153 0.000 1.288 54 T CA 0.026 62.184 62.100 0.097 0.000 1.040 54 T CB 0.463 69.326 68.868 -0.007 0.000 1.644 54 T HN 0.870 nan 8.240 nan 0.000 0.480 55 W N 1.229 122.564 121.300 0.057 0.000 3.008 55 W HA 0.522 5.180 4.660 -0.003 0.000 0.355 55 W C -0.229 176.326 176.519 0.060 0.000 1.095 55 W CA 0.073 57.449 57.345 0.053 0.000 1.738 55 W CB -0.329 29.152 29.460 0.035 0.000 1.091 55 W HN 0.697 nan 8.180 nan 0.000 0.574 56 T N 0.875 115.122 114.554 -0.512 0.000 2.957 56 T HA 0.426 4.774 4.350 -0.003 0.000 0.336 56 T C -0.101 174.405 174.700 -0.324 0.000 1.462 56 T CA 0.266 62.033 62.100 -0.555 0.000 1.073 56 T CB 0.897 69.040 68.868 -1.208 0.000 1.319 56 T HN 0.176 nan 8.240 nan 0.000 0.485 57 T N 2.587 117.027 114.554 -0.190 0.000 2.822 57 T HA 0.504 4.853 4.350 -0.003 0.000 0.288 57 T C 0.573 175.194 174.700 -0.132 0.000 0.991 57 T CA 0.951 62.976 62.100 -0.125 0.000 1.176 57 T CB -0.719 68.096 68.868 -0.089 0.000 0.951 57 T HN 1.229 nan 8.240 nan 0.000 0.526 58 L N 1.961 123.133 121.223 -0.084 0.000 2.343 58 L HA 0.862 5.200 4.340 -0.003 0.000 0.275 58 L C 0.685 177.590 176.870 0.058 0.000 1.056 58 L CA -1.240 53.596 54.840 -0.006 0.000 0.804 58 L CB -0.729 41.366 42.059 0.060 0.000 1.203 58 L HN 1.310 nan 8.230 nan 0.000 0.440 59 Y N 0.971 121.336 120.300 0.108 0.000 2.550 59 Y HA 0.519 5.067 4.550 -0.003 0.000 0.343 59 Y C -1.662 174.381 175.900 0.238 0.000 1.245 59 Y CA -1.799 56.373 58.100 0.119 0.000 1.462 59 Y CB -0.528 37.985 38.460 0.088 0.000 1.340 59 Y HN 0.800 nan 8.280 nan 0.000 0.604 60 P HA 0.117 nan 4.420 nan 0.000 0.284 60 P C 0.009 177.307 177.300 -0.004 0.000 1.343 60 P CA 0.279 63.274 63.100 -0.176 0.000 0.826 60 P CB -0.301 31.257 31.700 -0.238 0.000 0.956 61 W N 4.344 125.566 121.300 -0.131 0.000 2.036 61 W HA 0.212 4.871 4.660 -0.002 0.000 0.298 61 W C -1.441 175.131 176.519 0.088 0.000 0.885 61 W CA -0.690 56.658 57.345 0.005 0.000 1.488 61 W CB -0.902 28.604 29.460 0.076 0.000 1.079 61 W HN 0.228 nan 8.180 nan 0.000 0.506 62 Y N -0.870 119.115 120.300 -0.524 0.000 2.644 62 Y HA 0.623 5.171 4.550 -0.003 0.000 0.338 62 Y C -0.245 175.477 175.900 -0.297 0.000 1.119 62 Y CA -1.951 55.815 58.100 -0.558 0.000 1.060 62 Y CB 0.510 38.422 38.460 -0.912 0.000 1.294 62 Y HN -0.052 nan 8.280 nan 0.000 0.472 63 E N 1.980 122.124 120.200 -0.094 0.000 2.159 63 E HA 0.005 4.353 4.350 -0.003 0.000 0.272 63 E C 0.348 176.938 176.600 -0.018 0.000 1.138 63 E CA -0.225 56.124 56.400 -0.084 0.000 0.915 63 E CB 0.694 30.382 29.700 -0.020 0.000 1.028 63 E HN 0.696 nan 8.360 nan 0.000 0.423 64 Q N 3.039 122.742 119.800 -0.162 0.000 2.133 64 Q HA -0.248 4.091 4.340 -0.003 0.000 0.208 64 Q C 1.313 177.393 176.000 0.133 0.000 0.991 64 Q CA 1.786 57.552 55.803 -0.062 0.000 0.867 64 Q CB -0.080 28.557 28.738 -0.168 0.000 0.911 64 Q HN 0.607 nan 8.270 nan 0.000 0.417 65 E N 0.356 120.590 120.200 0.056 0.000 2.058 65 E HA -0.165 4.184 4.350 -0.003 0.000 0.194 65 E C 1.974 178.630 176.600 0.092 0.000 0.997 65 E CA 1.183 57.621 56.400 0.064 0.000 0.801 65 E CB -0.250 29.462 29.700 0.020 0.000 0.746 65 E HN 0.244 nan 8.360 nan 0.000 0.450 66 R N -0.568 119.990 120.500 0.097 0.000 2.073 66 R HA -0.187 4.152 4.340 -0.003 0.000 0.234 66 R C 2.183 178.551 176.300 0.113 0.000 1.134 66 R CA 1.729 57.880 56.100 0.085 0.000 0.952 66 R CB -0.572 29.768 30.300 0.067 0.000 0.850 66 R HN 0.354 nan 8.270 nan 0.000 0.433 67 W N 1.063 122.370 121.300 0.012 0.000 2.315 67 W HA -0.280 4.378 4.660 -0.003 0.000 0.323 67 W C 2.075 178.599 176.519 0.009 0.000 1.233 67 W CA 2.627 59.973 57.345 0.003 0.000 1.267 67 W CB -0.655 28.859 29.460 0.089 0.000 1.160 67 W HN 0.218 nan 8.180 nan 0.000 0.474 68 A N -0.232 122.620 122.820 0.054 0.000 1.978 68 A HA -0.265 4.053 4.320 -0.003 0.000 0.220 68 A C 1.661 179.120 177.584 -0.208 0.000 1.170 68 A CA 2.308 54.187 52.037 -0.264 0.000 0.636 68 A CB -1.255 17.789 19.000 0.073 0.000 0.810 68 A HN 0.505 nan 8.150 nan 0.000 0.448 69 D N -0.693 119.650 120.400 -0.095 0.000 2.224 69 D HA -0.044 4.595 4.640 -0.003 0.000 0.205 69 D C 1.662 177.878 176.300 -0.140 0.000 0.965 69 D CA 0.985 54.953 54.000 -0.054 0.000 0.852 69 D CB -0.073 40.745 40.800 0.030 0.000 0.947 69 D HN 0.462 nan 8.370 nan 0.000 0.494 70 L N -0.571 120.505 121.223 -0.245 0.000 2.357 70 L HA 0.189 4.527 4.340 -0.003 0.000 0.211 70 L C 0.943 177.595 176.870 -0.363 0.000 1.075 70 L CA -0.116 54.514 54.840 -0.350 0.000 0.830 70 L CB -0.244 41.620 42.059 -0.324 0.000 0.996 70 L HN -0.172 nan 8.230 nan 0.000 0.467 71 S N 1.029 116.464 115.700 -0.441 0.000 2.554 71 S HA 0.223 4.692 4.470 -0.003 0.000 0.290 71 S C 0.334 174.758 174.600 -0.293 0.000 1.309 71 S CA -0.116 57.870 58.200 -0.356 0.000 1.047 71 S CB 0.752 63.602 63.200 -0.584 0.000 0.828 71 S HN 0.308 nan 8.310 nan 0.000 0.509 72 A N 3.115 125.805 122.820 -0.216 0.000 2.256 72 A HA 0.763 5.082 4.320 -0.003 0.000 0.318 72 A C -0.265 177.091 177.584 -0.380 0.000 1.103 72 A CA -0.686 51.093 52.037 -0.430 0.000 0.860 72 A CB 0.638 19.135 19.000 -0.839 0.000 1.182 72 A HN 0.619 nan 8.150 nan 0.000 0.501 73 K N -0.105 120.005 120.400 -0.482 0.000 2.501 73 K HA 0.590 4.908 4.320 -0.003 0.000 0.252 73 K C -1.007 175.475 176.600 -0.196 0.000 0.934 73 K CA -0.394 55.682 56.287 -0.352 0.000 0.797 73 K CB 2.023 34.247 32.500 -0.460 0.000 1.270 73 K HN 0.811 nan 8.250 nan 0.000 0.431 74 A N 2.655 125.427 122.820 -0.079 0.000 2.302 74 A HA 0.362 4.681 4.320 -0.003 0.000 0.295 74 A C 0.162 177.845 177.584 0.166 0.000 1.235 74 A CA -0.194 51.828 52.037 -0.026 0.000 0.876 74 A CB -0.383 18.576 19.000 -0.069 0.000 1.133 74 A HN 0.838 nan 8.150 nan 0.000 0.533 75 Y N 0.426 120.770 120.300 0.073 0.000 2.426 75 Y HA 0.428 4.977 4.550 -0.002 0.000 0.249 75 Y C -0.000 176.071 175.900 0.285 0.000 1.103 75 Y CA -0.269 57.952 58.100 0.201 0.000 1.256 75 Y CB 0.529 39.116 38.460 0.211 0.000 1.208 75 Y HN 0.462 nan 8.280 nan 0.000 0.519 76 D N 0.404 120.548 120.400 -0.428 0.000 2.601 76 D HA 0.441 5.079 4.640 -0.003 0.000 0.230 76 D C -1.801 174.398 176.300 -0.169 0.000 1.106 76 D CA -0.759 53.116 54.000 -0.208 0.000 0.873 76 D CB 2.050 42.499 40.800 -0.585 0.000 1.515 76 D HN 0.057 nan 8.370 nan 0.000 0.468 77 F N 1.249 121.145 119.950 -0.090 0.000 2.588 77 F HA 0.274 4.799 4.527 -0.003 0.000 0.314 77 F C -0.370 175.529 175.800 0.165 0.000 1.134 77 F CA -0.926 57.062 58.000 -0.020 0.000 0.961 77 F CB 2.188 41.064 39.000 -0.206 0.000 1.239 77 F HN 0.263 nan 8.300 nan 0.000 0.448 78 H N 2.478 121.791 119.070 0.404 0.000 2.924 78 H HA 0.162 4.717 4.556 -0.003 0.000 0.333 78 H C -1.463 174.116 175.328 0.418 0.000 0.979 78 H CA -0.660 55.583 56.048 0.324 0.000 1.326 78 H CB 1.730 31.543 29.762 0.084 0.000 1.600 78 H HN 0.652 nan 8.280 nan 0.000 0.520 79 D N 4.636 125.116 120.400 0.134 0.000 2.434 79 D HA -0.039 4.600 4.640 -0.003 0.000 0.252 79 D C 1.198 177.344 176.300 -0.257 0.000 1.185 79 D CA -0.012 53.831 54.000 -0.261 0.000 0.886 79 D CB 0.860 41.613 40.800 -0.078 0.000 1.148 79 D HN 0.468 nan 8.370 nan 0.000 0.483 80 M N 2.342 121.720 119.600 -0.371 0.000 2.394 80 M HA 0.155 4.633 4.480 -0.003 0.000 0.266 80 M C 1.336 177.540 176.300 -0.159 0.000 1.098 80 M CA 0.833 56.046 55.300 -0.144 0.000 1.149 80 M CB -0.962 31.598 32.600 -0.067 0.000 1.369 80 M HN 0.682 nan 8.290 nan 0.000 0.450 81 G N 2.953 111.575 108.800 -0.296 0.000 2.370 81 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.268 81 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.268 81 G C -0.290 174.529 174.900 -0.134 0.000 1.122 81 G CA 0.486 45.464 45.100 -0.203 0.000 0.963 81 G HN 0.602 nan 8.290 nan 0.000 0.500 82 D N -2.941 117.359 120.400 -0.167 0.000 2.656 82 D HA 0.393 5.031 4.640 -0.003 0.000 0.384 82 D C 1.450 177.687 176.300 -0.106 0.000 1.347 82 D CA 1.326 55.272 54.000 -0.089 0.000 0.970 82 D CB -0.593 40.202 40.800 -0.009 0.000 1.549 82 D HN 1.667 nan 8.370 nan 0.000 0.401 83 G N -0.009 108.688 108.800 -0.173 0.000 2.179 83 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.220 83 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.220 83 G C 0.174 175.050 174.900 -0.039 0.000 0.990 83 G CA 0.188 45.231 45.100 -0.096 0.000 0.646 83 G HN 1.242 nan 8.290 nan 0.000 0.517 84 S N -0.714 114.926 115.700 -0.100 0.000 2.542 84 S HA 0.814 5.282 4.470 -0.003 0.000 0.293 84 S C -0.789 173.786 174.600 -0.042 0.000 1.089 84 S CA -0.820 57.421 58.200 0.069 0.000 0.961 84 S CB 2.370 65.695 63.200 0.209 0.000 1.062 84 S HN 0.508 nan 8.310 nan 0.000 0.483 85 W N 1.739 123.126 121.300 0.145 0.000 2.736 85 W HA 0.486 5.145 4.660 -0.003 0.000 0.335 85 W C -0.902 175.672 176.519 0.092 0.000 1.059 85 W CA -1.184 56.234 57.345 0.122 0.000 1.226 85 W CB 1.896 31.430 29.460 0.124 0.000 1.416 85 W HN 0.633 nan 8.180 nan 0.000 0.505 86 I N 3.948 124.699 120.570 0.301 0.000 2.329 86 I HA 0.064 4.232 4.170 -0.003 0.000 0.295 86 I C -0.040 176.119 176.117 0.070 0.000 1.109 86 I CA -0.112 61.272 61.300 0.141 0.000 1.297 86 I CB 0.029 38.015 38.000 -0.023 0.000 1.433 86 I HN -0.203 nan 8.210 nan 0.000 0.509 87 V N 7.359 127.279 119.914 0.009 0.000 2.417 87 V HA 0.398 4.516 4.120 -0.003 0.000 0.291 87 V C 0.295 176.294 176.094 -0.159 0.000 1.024 87 V CA -0.732 61.428 62.300 -0.234 0.000 0.861 87 V CB 1.615 33.241 31.823 -0.329 0.000 0.985 87 V HN 0.640 nan 8.190 nan 0.000 0.436 88 R N 5.050 125.352 120.500 -0.331 0.000 2.368 88 R HA 0.729 5.068 4.340 -0.003 0.000 0.302 88 R C -0.977 175.230 176.300 -0.155 0.000 1.002 88 R CA -0.411 55.553 56.100 -0.227 0.000 0.929 88 R CB 1.491 31.519 30.300 -0.453 0.000 1.073 88 R HN 0.585 nan 8.270 nan 0.000 0.464 89 I N 1.388 122.045 120.570 0.145 0.000 2.545 89 I HA 0.475 4.643 4.170 -0.003 0.000 0.292 89 I C -0.439 175.784 176.117 0.176 0.000 1.040 89 I CA -0.993 60.375 61.300 0.114 0.000 1.068 89 I CB 2.245 40.274 38.000 0.048 0.000 1.251 89 I HN 0.614 nan 8.210 nan 0.000 0.424 90 A N 5.745 128.535 122.820 -0.051 0.000 2.330 90 A HA 0.828 5.147 4.320 -0.003 0.000 0.327 90 A C -1.610 175.771 177.584 -0.338 0.000 1.155 90 A CA -0.319 51.704 52.037 -0.024 0.000 0.803 90 A CB 0.715 19.688 19.000 -0.045 0.000 1.208 90 A HN 0.626 nan 8.150 nan 0.000 0.477 91 Y N 1.995 122.360 120.300 0.109 0.000 2.425 91 Y HA 0.467 5.015 4.550 -0.003 0.000 0.344 91 Y C -2.249 173.686 175.900 0.060 0.000 0.969 91 Y CA -2.585 55.555 58.100 0.067 0.000 1.052 91 Y CB 2.279 40.898 38.460 0.265 0.000 1.215 91 Y HN 0.491 nan 8.280 nan 0.000 0.451 92 P HA -0.031 nan 4.420 nan 0.000 0.271 92 P C 0.529 177.738 177.300 -0.151 0.000 1.233 92 P CA -0.026 63.007 63.100 -0.112 0.000 0.764 92 P CB 0.280 31.739 31.700 -0.402 0.000 0.825 93 F N 3.995 123.997 119.950 0.087 0.000 2.202 93 F HA -0.221 4.303 4.527 -0.004 0.000 0.301 93 F C 1.897 177.740 175.800 0.072 0.000 1.082 93 F CA 1.299 59.377 58.000 0.130 0.000 1.313 93 F CB -1.739 37.319 39.000 0.097 0.000 1.024 93 F HN 0.452 nan 8.300 nan 0.000 0.495 94 H N -0.178 118.392 119.070 -0.833 0.000 2.556 94 H HA 0.440 4.995 4.556 -0.001 0.000 0.273 94 H C 1.550 176.690 175.328 -0.314 0.000 1.030 94 H CA 0.571 56.304 56.048 -0.525 0.000 1.156 94 H CB -0.470 28.892 29.762 -0.667 0.000 1.326 94 H HN 0.466 nan 8.280 nan 0.000 0.609 95 A N 0.596 123.022 122.820 -0.657 0.000 2.081 95 A HA 0.201 4.520 4.320 -0.003 0.000 0.214 95 A C 0.224 177.406 177.584 -0.670 0.000 1.158 95 A CA -0.073 51.516 52.037 -0.747 0.000 0.724 95 A CB -0.037 18.393 19.000 -0.949 0.000 0.826 95 A HN 0.199 nan 8.150 nan 0.000 0.463 96 F N -0.099 119.791 119.950 -0.101 0.000 2.470 96 F HA 0.448 4.973 4.527 -0.003 0.000 0.329 96 F C 0.518 176.295 175.800 -0.038 0.000 1.072 96 F CA -1.299 56.661 58.000 -0.067 0.000 0.989 96 F CB 0.791 39.742 39.000 -0.082 0.000 1.193 96 F HN 0.147 nan 8.300 nan 0.000 0.481 97 E N 1.363 121.656 120.200 0.155 0.000 2.413 97 E HA 0.005 4.353 4.350 -0.003 0.000 0.263 97 E C -0.618 176.022 176.600 0.067 0.000 1.015 97 E CA -0.325 56.123 56.400 0.081 0.000 0.916 97 E CB 0.506 30.237 29.700 0.052 0.000 0.947 97 E HN 0.601 nan 8.360 nan 0.000 0.440 98 E N 2.064 122.288 120.200 0.041 0.000 2.384 98 E HA 0.162 4.511 4.350 -0.003 0.000 0.266 98 E C 0.031 176.597 176.600 -0.057 0.000 1.012 98 E CA 0.514 56.916 56.400 0.003 0.000 0.901 98 E CB 0.634 30.337 29.700 0.005 0.000 0.967 98 E HN 0.707 nan 8.360 nan 0.000 0.435 99 A N 3.887 126.628 122.820 -0.132 0.000 2.560 99 A HA -0.224 4.095 4.320 -0.003 0.000 0.299 99 A C 0.104 177.606 177.584 -0.137 0.000 1.484 99 A CA 0.928 52.837 52.037 -0.214 0.000 0.749 99 A CB -1.563 17.316 19.000 -0.203 0.000 1.072 99 A HN 0.517 nan 8.150 nan 0.000 0.426 100 N N -0.294 118.348 118.700 -0.097 0.000 2.765 100 N HA 0.337 5.075 4.740 -0.003 0.000 0.277 100 N C 0.519 176.002 175.510 -0.046 0.000 1.750 100 N CA -0.112 52.911 53.050 -0.045 0.000 0.827 100 N CB 0.261 38.741 38.487 -0.011 0.000 1.200 100 N HN 0.402 nan 8.380 nan 0.000 0.494 101 L N 3.227 124.439 121.223 -0.018 0.000 1.997 101 L HA 0.041 4.379 4.340 -0.003 0.000 0.216 101 L C -0.960 175.846 176.870 -0.107 0.000 1.074 101 L CA 2.388 57.219 54.840 -0.014 0.000 0.763 101 L CB -1.050 41.079 42.059 0.117 0.000 0.890 101 L HN 0.295 nan 8.230 nan 0.000 0.434 102 P HA -0.153 nan 4.420 nan 0.000 0.215 102 P C 1.664 178.933 177.300 -0.052 0.000 1.163 102 P CA 2.056 65.139 63.100 -0.027 0.000 0.894 102 P CB -0.505 31.235 31.700 0.066 0.000 0.791 103 G N -0.319 108.466 108.800 -0.025 0.000 2.440 103 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 103 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 103 G C 1.490 176.366 174.900 -0.041 0.000 1.154 103 G CA 0.723 45.821 45.100 -0.004 0.000 0.767 103 G HN 0.221 nan 8.290 nan 0.000 0.552 104 L N 0.597 121.730 121.223 -0.150 0.000 1.994 104 L HA 0.047 4.385 4.340 -0.003 0.000 0.208 104 L C 2.767 179.456 176.870 -0.303 0.000 1.071 104 L CA 1.483 56.094 54.840 -0.381 0.000 0.745 104 L CB -0.651 41.104 42.059 -0.506 0.000 0.892 104 L HN 0.221 nan 8.230 nan 0.000 0.431 105 L N -0.361 120.703 121.223 -0.265 0.000 2.129 105 L HA -0.250 4.088 4.340 -0.003 0.000 0.212 105 L C 2.606 179.405 176.870 -0.118 0.000 1.087 105 L CA 1.214 55.906 54.840 -0.247 0.000 0.757 105 L CB -0.965 40.859 42.059 -0.391 0.000 0.896 105 L HN 0.445 nan 8.230 nan 0.000 0.434 106 A N -1.219 121.557 122.820 -0.073 0.000 2.070 106 A HA -0.164 4.155 4.320 -0.003 0.000 0.220 106 A C 2.446 180.031 177.584 0.001 0.000 1.159 106 A CA 2.071 54.103 52.037 -0.008 0.000 0.656 106 A CB -0.282 18.728 19.000 0.015 0.000 0.800 106 A HN 0.410 nan 8.150 nan 0.000 0.453 107 S N -0.601 115.090 115.700 -0.016 0.000 2.438 107 S HA 0.053 4.522 4.470 -0.003 0.000 0.220 107 S C 1.748 176.320 174.600 -0.048 0.000 1.045 107 S CA 0.848 59.057 58.200 0.015 0.000 0.940 107 S CB -0.347 62.955 63.200 0.169 0.000 0.863 107 S HN 0.749 nan 8.310 nan 0.000 0.539 108 I N -0.853 119.650 120.570 -0.111 0.000 3.428 108 I HA 0.386 4.554 4.170 -0.003 0.000 0.286 108 I C 0.929 177.084 176.117 0.064 0.000 1.287 108 I CA 0.468 61.747 61.300 -0.036 0.000 1.396 108 I CB 0.028 37.967 38.000 -0.102 0.000 1.062 108 I HN 0.180 nan 8.210 nan 0.000 0.471 109 A N 0.838 123.666 122.820 0.014 0.000 2.676 109 A HA 0.699 5.018 4.320 -0.003 0.000 0.258 109 A C 0.557 178.292 177.584 0.252 0.000 0.898 109 A CA -0.011 52.131 52.037 0.175 0.000 1.087 109 A CB -0.521 18.634 19.000 0.258 0.000 1.214 109 A HN 0.417 nan 8.150 nan 0.000 0.474 110 G N 0.115 108.946 108.800 0.052 0.000 3.392 110 G HA2 0.279 4.238 3.960 -0.003 0.000 0.188 110 G HA3 0.279 4.238 3.960 -0.003 0.000 0.188 110 G C 0.686 175.650 174.900 0.106 0.000 1.485 110 G CA 0.185 45.345 45.100 0.100 0.000 0.943 110 G HN 0.198 nan 8.290 nan 0.000 0.627 111 N N 1.165 119.894 118.700 0.048 0.000 2.258 111 N HA -0.162 4.576 4.740 -0.003 0.000 0.187 111 N C 2.334 177.842 175.510 -0.004 0.000 1.012 111 N CA 1.391 54.469 53.050 0.047 0.000 0.870 111 N CB -0.589 37.914 38.487 0.026 0.000 0.977 111 N HN 0.626 nan 8.380 nan 0.000 0.434 112 I N -2.415 118.070 120.570 -0.142 0.000 2.300 112 I HA -0.272 3.896 4.170 -0.003 0.000 0.252 112 I C 1.429 177.421 176.117 -0.209 0.000 1.119 112 I CA 1.489 62.631 61.300 -0.263 0.000 1.384 112 I CB -0.768 36.943 38.000 -0.481 0.000 1.062 112 I HN -0.182 nan 8.210 nan 0.000 0.426 113 F N 2.251 122.211 119.950 0.018 0.000 2.293 113 F HA 0.070 4.596 4.527 -0.003 0.000 0.300 113 F C 2.449 178.340 175.800 0.152 0.000 1.086 113 F CA 1.250 59.298 58.000 0.079 0.000 1.375 113 F CB -0.698 38.326 39.000 0.041 0.000 1.045 113 F HN 0.160 nan 8.300 nan 0.000 0.516 114 G N -0.634 108.305 108.800 0.232 0.000 3.523 114 G HA2 0.224 4.182 3.960 -0.003 0.000 0.270 114 G HA3 0.224 4.182 3.960 -0.003 0.000 0.270 114 G C 0.435 175.377 174.900 0.070 0.000 1.134 114 G CA -0.351 44.840 45.100 0.151 0.000 0.825 114 G HN 0.050 nan 8.290 nan 0.000 0.534 115 M N 0.779 120.406 119.600 0.045 0.000 2.188 115 M HA 0.206 4.684 4.480 -0.003 0.000 0.354 115 M C 1.178 177.463 176.300 -0.026 0.000 1.342 115 M CA -0.032 55.259 55.300 -0.015 0.000 1.117 115 M CB 1.565 34.132 32.600 -0.056 0.000 1.670 115 M HN 0.035 nan 8.290 nan 0.000 0.466 116 K N 2.066 122.435 120.400 -0.052 0.000 2.057 116 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 116 K C 2.266 178.787 176.600 -0.132 0.000 1.049 116 K CA 1.792 58.041 56.287 -0.062 0.000 0.931 116 K CB -0.296 32.171 32.500 -0.055 0.000 0.714 116 K HN 0.786 nan 8.250 nan 0.000 0.440 117 R N 1.464 121.819 120.500 -0.242 0.000 2.388 117 R HA -0.060 4.278 4.340 -0.003 0.000 0.233 117 R C 1.105 177.220 176.300 -0.309 0.000 1.156 117 R CA 1.674 57.466 56.100 -0.513 0.000 1.036 117 R CB -1.694 28.293 30.300 -0.522 0.000 0.847 117 R HN 0.250 nan 8.270 nan 0.000 0.483 118 V N -6.181 113.658 119.914 -0.126 0.000 2.960 118 V HA 0.893 5.012 4.120 -0.003 0.000 0.315 118 V C 0.793 176.904 176.094 0.029 0.000 1.087 118 V CA -0.401 61.889 62.300 -0.017 0.000 0.982 118 V CB 1.599 33.438 31.823 0.027 0.000 1.039 118 V HN 0.218 nan 8.190 nan 0.000 0.437 119 K N 1.137 121.578 120.400 0.069 0.000 2.329 119 K HA 0.693 5.012 4.320 -0.003 0.000 0.198 119 K C 0.871 177.521 176.600 0.083 0.000 1.085 119 K CA 0.667 56.988 56.287 0.056 0.000 0.961 119 K CB 0.211 32.740 32.500 0.048 0.000 0.971 119 K HN 1.928 nan 8.250 nan 0.000 0.502 120 G N 0.724 109.635 108.800 0.184 0.000 2.719 120 G HA2 0.504 4.463 3.960 -0.003 0.000 0.284 120 G HA3 0.504 4.463 3.960 -0.003 0.000 0.284 120 G C -1.788 173.375 174.900 0.439 0.000 1.488 120 G CA -0.292 45.025 45.100 0.362 0.000 1.139 120 G HN 0.320 nan 8.290 nan 0.000 0.552 121 L N 2.217 123.797 121.223 0.595 0.000 2.333 121 L HA 0.846 5.185 4.340 -0.003 0.000 0.280 121 L C -0.080 176.985 176.870 0.325 0.000 1.004 121 L CA -1.065 53.983 54.840 0.345 0.000 0.820 121 L CB 1.546 43.717 42.059 0.187 0.000 1.247 121 L HN 0.558 nan 8.230 nan 0.000 0.416 122 R N 4.949 125.660 120.500 0.353 0.000 2.473 122 R HA 0.462 4.801 4.340 -0.003 0.000 0.303 122 R C -1.553 174.919 176.300 0.287 0.000 1.002 122 R CA -0.870 55.416 56.100 0.310 0.000 0.884 122 R CB 1.204 31.634 30.300 0.217 0.000 1.173 122 R HN 0.659 nan 8.270 nan 0.000 0.464 123 L N 5.039 126.429 121.223 0.278 0.000 2.485 123 L HA 0.150 4.488 4.340 -0.003 0.000 0.279 123 L C 0.607 177.438 176.870 -0.066 0.000 1.124 123 L CA 0.712 55.492 54.840 -0.100 0.000 0.888 123 L CB 0.729 42.782 42.059 -0.011 0.000 1.217 123 L HN 0.748 nan 8.230 nan 0.000 0.464 124 E N 2.343 122.471 120.200 -0.120 0.000 2.122 124 E HA 0.038 4.386 4.350 -0.003 0.000 0.190 124 E C 0.011 176.647 176.600 0.059 0.000 0.977 124 E CA 0.621 57.014 56.400 -0.013 0.000 0.820 124 E CB 0.218 29.923 29.700 0.008 0.000 0.770 124 E HN 0.729 nan 8.360 nan 0.000 0.462 125 D N -1.178 119.211 120.400 -0.018 0.000 2.622 125 D HA 0.361 5.000 4.640 -0.003 0.000 0.255 125 D C -1.557 174.732 176.300 -0.018 0.000 1.246 125 D CA -0.525 53.544 54.000 0.113 0.000 0.795 125 D CB 1.357 42.309 40.800 0.253 0.000 1.369 125 D HN -0.140 nan 8.370 nan 0.000 0.425 126 L N 2.754 123.974 121.223 -0.005 0.000 2.406 126 L HA 0.357 4.696 4.340 -0.003 0.000 0.272 126 L C -1.165 175.720 176.870 0.025 0.000 0.980 126 L CA -1.012 53.809 54.840 -0.032 0.000 0.831 126 L CB 1.841 43.771 42.059 -0.214 0.000 1.253 126 L HN 0.425 nan 8.230 nan 0.000 0.406 127 Y N 4.076 124.449 120.300 0.121 0.000 2.313 127 Y HA 0.473 5.021 4.550 -0.003 0.000 0.332 127 Y C -1.129 175.024 175.900 0.422 0.000 1.071 127 Y CA -0.237 57.968 58.100 0.175 0.000 1.169 127 Y CB 0.738 39.311 38.460 0.188 0.000 1.192 127 Y HN 0.267 nan 8.280 nan 0.000 0.487 128 F N 8.104 127.584 119.950 -0.784 0.000 2.427 128 F HA 0.431 4.957 4.527 -0.002 0.000 0.348 128 F C -2.186 173.131 175.800 -0.804 0.000 1.125 128 F CA -3.495 54.160 58.000 -0.575 0.000 0.989 128 F CB 1.219 40.010 39.000 -0.348 0.000 1.165 128 F HN 0.431 nan 8.300 nan 0.000 0.442 129 P HA 0.021 nan 4.420 nan 0.000 0.272 129 P C 0.776 178.001 177.300 -0.125 0.000 1.230 129 P CA -0.031 62.980 63.100 -0.148 0.000 0.788 129 P CB 1.018 32.717 31.700 -0.003 0.000 0.949 130 E N 1.401 121.579 120.200 -0.036 0.000 2.187 130 E HA -0.271 4.077 4.350 -0.003 0.000 0.199 130 E C 1.778 178.249 176.600 -0.215 0.000 1.004 130 E CA 1.465 57.806 56.400 -0.098 0.000 0.813 130 E CB -0.073 29.493 29.700 -0.223 0.000 0.736 130 E HN 0.355 nan 8.360 nan 0.000 0.468 131 K N -0.169 120.074 120.400 -0.262 0.000 2.026 131 K HA -0.176 4.143 4.320 -0.003 0.000 0.208 131 K C 2.028 178.487 176.600 -0.235 0.000 1.048 131 K CA 1.229 57.327 56.287 -0.315 0.000 0.929 131 K CB 0.011 32.176 32.500 -0.558 0.000 0.713 131 K HN 0.104 nan 8.250 nan 0.000 0.439 132 L N 1.071 122.159 121.223 -0.226 0.000 2.109 132 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 132 L C 2.093 179.028 176.870 0.107 0.000 1.086 132 L CA 0.944 55.684 54.840 -0.167 0.000 0.760 132 L CB -0.389 41.392 42.059 -0.462 0.000 0.910 132 L HN 0.217 nan 8.230 nan 0.000 0.437 133 I N -0.159 120.478 120.570 0.112 0.000 2.248 133 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 133 I C 2.205 178.443 176.117 0.202 0.000 1.107 133 I CA 1.468 62.896 61.300 0.214 0.000 1.373 133 I CB -0.924 37.157 38.000 0.134 0.000 1.055 133 I HN 0.350 nan 8.210 nan 0.000 0.418 134 R N 0.453 120.971 120.500 0.030 0.000 2.310 134 R HA 0.007 4.345 4.340 -0.003 0.000 0.202 134 R C 1.373 177.652 176.300 -0.036 0.000 0.933 134 R CA 0.103 56.191 56.100 -0.020 0.000 1.054 134 R CB 0.018 30.244 30.300 -0.123 0.000 0.985 134 R HN 0.485 nan 8.270 nan 0.000 0.489 135 E N -0.140 120.020 120.200 -0.067 0.000 2.489 135 E HA 0.033 4.381 4.350 -0.003 0.000 0.193 135 E C -0.429 175.928 176.600 -0.406 0.000 1.057 135 E CA 0.353 56.601 56.400 -0.253 0.000 0.866 135 E CB 0.292 29.768 29.700 -0.373 0.000 0.916 135 E HN 0.094 nan 8.360 nan 0.000 0.500 136 F N -0.321 119.639 119.950 0.016 0.000 2.575 136 F HA 0.251 4.777 4.527 -0.001 0.000 0.330 136 F C 1.245 177.064 175.800 0.032 0.000 1.056 136 F CA -0.890 57.134 58.000 0.040 0.000 0.964 136 F CB 1.232 40.275 39.000 0.072 0.000 1.258 136 F HN -0.250 nan 8.300 nan 0.000 0.484 137 D N 0.137 120.680 120.400 0.238 0.000 2.423 137 D HA 0.225 4.863 4.640 -0.003 0.000 0.212 137 D C 1.039 177.411 176.300 0.121 0.000 1.060 137 D CA 1.021 55.099 54.000 0.130 0.000 0.872 137 D CB 0.658 41.504 40.800 0.077 0.000 1.012 137 D HN 0.730 nan 8.370 nan 0.000 0.503 138 G N 1.955 110.846 108.800 0.151 0.000 2.804 138 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.230 138 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.230 138 G C -2.614 172.321 174.900 0.058 0.000 1.386 138 G CA -1.003 44.151 45.100 0.090 0.000 0.875 138 G HN -0.026 nan 8.290 nan 0.000 0.557 139 P HA 0.339 nan 4.420 nan 0.000 0.265 139 P C 0.739 178.055 177.300 0.026 0.000 1.187 139 P CA 1.120 64.244 63.100 0.039 0.000 0.766 139 P CB 0.716 32.430 31.700 0.024 0.000 0.820 140 A N 1.928 124.768 122.820 0.034 0.000 2.081 140 A HA 0.062 4.381 4.320 -0.003 0.000 0.214 140 A C 1.274 178.704 177.584 -0.258 0.000 1.158 140 A CA 1.041 53.014 52.037 -0.107 0.000 0.724 140 A CB -0.820 18.097 19.000 -0.138 0.000 0.826 140 A HN 0.493 nan 8.150 nan 0.000 0.463 141 F N -0.789 119.147 119.950 -0.023 0.000 2.490 141 F HA 0.415 4.941 4.527 -0.002 0.000 0.280 141 F C 1.759 177.552 175.800 -0.011 0.000 1.030 141 F CA 0.631 58.622 58.000 -0.015 0.000 1.367 141 F CB -0.483 38.503 39.000 -0.024 0.000 1.131 141 F HN 0.386 nan 8.300 nan 0.000 0.632 142 G N 1.404 110.314 108.800 0.183 0.000 2.801 142 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.244 142 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.244 142 G C 0.815 175.757 174.900 0.069 0.000 1.385 142 G CA -0.020 45.121 45.100 0.068 0.000 0.894 142 G HN 0.265 nan 8.290 nan 0.000 0.562 143 I N 0.032 120.537 120.570 -0.110 0.000 2.118 143 I HA -0.226 3.943 4.170 -0.003 0.000 0.241 143 I C 2.661 178.731 176.117 -0.079 0.000 1.070 143 I CA 2.416 63.520 61.300 -0.326 0.000 1.327 143 I CB -0.416 37.166 38.000 -0.695 0.000 1.034 143 I HN 0.865 nan 8.210 nan 0.000 0.405 144 E N 1.238 121.402 120.200 -0.059 0.000 2.070 144 E HA -0.243 4.106 4.350 -0.003 0.000 0.197 144 E C 2.239 178.892 176.600 0.088 0.000 1.004 144 E CA 1.717 58.120 56.400 0.006 0.000 0.805 144 E CB -0.306 29.390 29.700 -0.007 0.000 0.744 144 E HN 0.538 nan 8.360 nan 0.000 0.451 145 G N 0.446 109.328 108.800 0.137 0.000 2.421 145 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 145 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 145 G C 1.664 176.745 174.900 0.301 0.000 1.171 145 G CA 1.092 46.351 45.100 0.264 0.000 0.775 145 G HN 0.256 nan 8.290 nan 0.000 0.543 146 V N 0.654 120.730 119.914 0.270 0.000 2.307 146 V HA -0.137 3.982 4.120 -0.003 0.000 0.245 146 V C 2.887 179.124 176.094 0.237 0.000 1.045 146 V CA 1.871 64.316 62.300 0.241 0.000 1.024 146 V CB -0.534 31.489 31.823 0.333 0.000 0.651 146 V HN 0.284 nan 8.190 nan 0.000 0.449 147 R N 0.534 121.192 120.500 0.263 0.000 2.103 147 R HA -0.215 4.123 4.340 -0.003 0.000 0.242 147 R C 2.572 178.959 176.300 0.145 0.000 1.142 147 R CA 2.146 58.371 56.100 0.209 0.000 0.960 147 R CB -0.512 29.889 30.300 0.169 0.000 0.858 147 R HN 0.619 nan 8.270 nan 0.000 0.439 148 K N 1.168 121.649 120.400 0.135 0.000 2.097 148 K HA -0.057 4.262 4.320 -0.003 0.000 0.205 148 K C 1.775 178.446 176.600 0.119 0.000 1.050 148 K CA 1.486 57.840 56.287 0.112 0.000 0.938 148 K CB -0.637 31.926 32.500 0.105 0.000 0.718 148 K HN 0.298 nan 8.250 nan 0.000 0.442 149 M N -0.060 119.626 119.600 0.144 0.000 2.117 149 M HA 0.008 4.486 4.480 -0.003 0.000 0.262 149 M C 1.788 178.155 176.300 0.111 0.000 1.065 149 M CA 1.663 57.040 55.300 0.129 0.000 1.114 149 M CB -0.060 32.609 32.600 0.114 0.000 1.361 149 M HN 0.291 nan 8.290 nan 0.000 0.408 150 L N -0.066 121.228 121.223 0.118 0.000 2.567 150 L HA 0.122 4.460 4.340 -0.003 0.000 0.225 150 L C 0.166 177.086 176.870 0.084 0.000 1.119 150 L CA 0.105 55.005 54.840 0.100 0.000 0.871 150 L CB -0.329 41.794 42.059 0.107 0.000 1.036 150 L HN 0.385 nan 8.230 nan 0.000 0.459 151 E N 0.842 121.095 120.200 0.087 0.000 2.389 151 E HA -0.219 4.130 4.350 -0.003 0.000 0.243 151 E C -0.275 176.367 176.600 0.070 0.000 1.154 151 E CA 0.306 56.749 56.400 0.072 0.000 0.723 151 E CB -1.374 28.360 29.700 0.057 0.000 1.261 151 E HN 0.484 nan 8.360 nan 0.000 0.390 152 I N -0.539 120.084 120.570 0.088 0.000 2.405 152 I HA 0.182 4.351 4.170 -0.003 0.000 0.280 152 I C 1.362 177.537 176.117 0.096 0.000 1.027 152 I CA -0.075 61.277 61.300 0.087 0.000 1.161 152 I CB 1.028 39.087 38.000 0.098 0.000 1.300 152 I HN 0.138 nan 8.210 nan 0.000 0.463 153 K N 4.040 124.482 120.400 0.071 0.000 1.984 153 K HA -0.088 4.230 4.320 -0.003 0.000 0.209 153 K C 1.161 177.799 176.600 0.063 0.000 1.046 153 K CA 1.775 58.099 56.287 0.061 0.000 0.934 153 K CB -0.213 32.312 32.500 0.043 0.000 0.717 153 K HN 0.605 nan 8.250 nan 0.000 0.438 154 D N -0.959 119.475 120.400 0.056 0.000 2.943 154 D HA 0.052 4.691 4.640 -0.003 0.000 0.282 154 D C 0.802 177.139 176.300 0.063 0.000 1.148 154 D CA 0.169 54.198 54.000 0.049 0.000 1.006 154 D CB -0.237 40.581 40.800 0.030 0.000 1.168 154 D HN 0.522 nan 8.370 nan 0.000 0.450 155 R N 2.228 122.759 120.500 0.052 0.000 2.817 155 R HA 0.136 4.474 4.340 -0.003 0.000 0.264 155 R C -2.545 173.806 176.300 0.086 0.000 1.009 155 R CA -0.715 55.413 56.100 0.048 0.000 1.133 155 R CB -0.892 29.423 30.300 0.026 0.000 1.013 155 R HN -0.097 nan 8.270 nan 0.000 0.453 156 P HA 0.052 nan 4.420 nan 0.000 0.272 156 P C -0.406 176.949 177.300 0.092 0.000 1.230 156 P CA -0.282 62.880 63.100 0.103 0.000 0.788 156 P CB 0.405 32.146 31.700 0.069 0.000 0.949 157 I N 1.838 122.443 120.570 0.058 0.000 2.474 157 I HA 0.161 4.329 4.170 -0.003 0.000 0.287 157 I C -0.042 176.181 176.117 0.177 0.000 1.048 157 I CA -0.409 60.935 61.300 0.074 0.000 1.383 157 I CB -0.464 37.502 38.000 -0.056 0.000 1.412 157 I HN 0.408 nan 8.210 nan 0.000 0.531 158 Y N 4.943 125.260 120.300 0.029 0.000 2.350 158 Y HA 0.756 5.305 4.550 -0.003 0.000 0.338 158 Y C -0.229 175.442 175.900 -0.381 0.000 0.961 158 Y CA -0.865 57.183 58.100 -0.086 0.000 1.100 158 Y CB 1.701 40.090 38.460 -0.118 0.000 1.179 158 Y HN 0.671 nan 8.280 nan 0.000 0.454 159 G N 3.427 111.452 108.800 -1.293 0.000 2.672 159 G HA2 0.603 4.562 3.960 -0.003 0.000 0.292 159 G HA3 0.603 4.562 3.960 -0.003 0.000 0.292 159 G C -2.300 171.796 174.900 -1.340 0.000 1.375 159 G CA -0.945 42.675 45.100 -2.468 0.000 0.890 159 G HN 0.599 nan 8.290 nan 0.000 0.476 160 V N 0.399 119.711 119.914 -1.003 0.000 2.540 160 V HA 0.472 4.591 4.120 -0.003 0.000 0.302 160 V C -0.217 175.748 176.094 -0.216 0.000 1.035 160 V CA -0.767 61.265 62.300 -0.447 0.000 0.873 160 V CB 1.736 33.347 31.823 -0.353 0.000 0.992 160 V HN 0.564 nan 8.190 nan 0.000 0.428 161 V N 7.165 127.036 119.914 -0.072 0.000 2.364 161 V HA 0.297 4.415 4.120 -0.003 0.000 0.272 161 V C -2.179 173.919 176.094 0.007 0.000 1.036 161 V CA -1.876 60.437 62.300 0.022 0.000 0.880 161 V CB 1.421 33.292 31.823 0.079 0.000 0.991 161 V HN 0.752 nan 8.190 nan 0.000 0.460 162 P HA 0.099 nan 4.420 nan 0.000 0.262 162 P C -0.571 176.693 177.300 -0.059 0.000 1.182 162 P CA 0.269 63.306 63.100 -0.104 0.000 0.761 162 P CB 0.371 31.914 31.700 -0.261 0.000 0.795 163 K N 3.472 123.827 120.400 -0.075 0.000 2.371 163 K HA 0.472 4.790 4.320 -0.003 0.000 0.251 163 K C -2.245 174.344 176.600 -0.020 0.000 0.934 163 K CA -1.921 54.364 56.287 -0.003 0.000 0.798 163 K CB 0.907 33.419 32.500 0.019 0.000 1.204 163 K HN 0.332 nan 8.250 nan 0.000 0.427 164 P HA 0.139 nan 4.420 nan 0.000 0.270 164 P C 0.328 177.725 177.300 0.161 0.000 1.223 164 P CA -0.219 62.931 63.100 0.084 0.000 0.785 164 P CB 0.927 32.671 31.700 0.073 0.000 0.923 165 K N -0.088 120.382 120.400 0.117 0.000 2.034 165 K HA -0.088 4.230 4.320 -0.003 0.000 0.214 165 K C 1.113 177.817 176.600 0.172 0.000 1.051 165 K CA 1.754 58.119 56.287 0.129 0.000 0.931 165 K CB -0.536 32.001 32.500 0.062 0.000 0.715 165 K HN 0.529 nan 8.250 nan 0.000 0.446 166 V N -5.652 114.303 119.914 0.070 0.000 3.141 166 V HA 0.788 4.907 4.120 -0.003 0.000 0.312 166 V C 0.372 176.351 176.094 -0.192 0.000 1.157 166 V CA -0.328 61.925 62.300 -0.078 0.000 1.041 166 V CB 1.587 33.380 31.823 -0.051 0.000 1.071 166 V HN 0.460 nan 8.190 nan 0.000 0.441 167 G N 0.404 108.886 108.800 -0.531 0.000 2.175 167 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.182 167 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.182 167 G C -0.414 174.333 174.900 -0.256 0.000 1.003 167 G CA 0.208 44.993 45.100 -0.525 0.000 0.666 167 G HN 2.221 nan 8.290 nan 0.000 0.506 168 Y N 1.083 121.280 120.300 -0.172 0.000 2.487 168 Y HA 0.842 5.390 4.550 -0.003 0.000 0.337 168 Y C 0.371 176.265 175.900 -0.011 0.000 1.076 168 Y CA -1.058 57.004 58.100 -0.063 0.000 1.115 168 Y CB 1.236 39.693 38.460 -0.006 0.000 1.235 168 Y HN 0.497 nan 8.280 nan 0.000 0.468 169 S N 0.574 116.369 115.700 0.159 0.000 2.687 169 S HA 0.472 4.940 4.470 -0.003 0.000 0.283 169 S C -2.252 172.457 174.600 0.181 0.000 1.170 169 S CA -1.464 56.790 58.200 0.089 0.000 1.008 169 S CB 1.739 64.986 63.200 0.078 0.000 1.026 169 S HN 0.564 nan 8.310 nan 0.000 0.541 170 P HA -0.061 nan 4.420 nan 0.000 0.215 170 P C 0.963 178.361 177.300 0.164 0.000 1.153 170 P CA 1.238 64.423 63.100 0.141 0.000 0.853 170 P CB -0.015 31.712 31.700 0.045 0.000 0.788 171 E N -0.043 120.216 120.200 0.098 0.000 2.051 171 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 171 E C 1.978 178.615 176.600 0.061 0.000 0.991 171 E CA 1.311 57.745 56.400 0.057 0.000 0.799 171 E CB -0.759 28.965 29.700 0.040 0.000 0.748 171 E HN 0.401 nan 8.360 nan 0.000 0.449 172 E N -0.208 120.056 120.200 0.106 0.000 2.051 172 E HA -0.192 4.157 4.350 -0.003 0.000 0.192 172 E C 1.843 178.499 176.600 0.092 0.000 0.991 172 E CA 1.018 57.474 56.400 0.094 0.000 0.799 172 E CB -0.261 29.519 29.700 0.133 0.000 0.748 172 E HN 0.202 nan 8.360 nan 0.000 0.449 173 F N 2.224 122.197 119.950 0.038 0.000 2.126 173 F HA -0.240 4.286 4.527 -0.003 0.000 0.299 173 F C 2.238 177.988 175.800 -0.082 0.000 1.096 173 F CA 1.957 59.943 58.000 -0.024 0.000 1.255 173 F CB -0.193 38.869 39.000 0.103 0.000 0.997 173 F HN -0.031 nan 8.300 nan 0.000 0.479 174 E N 0.280 120.381 120.200 -0.164 0.000 2.070 174 E HA -0.353 3.995 4.350 -0.003 0.000 0.197 174 E C 2.256 178.706 176.600 -0.251 0.000 1.004 174 E CA 1.749 57.984 56.400 -0.276 0.000 0.805 174 E CB -0.246 29.381 29.700 -0.123 0.000 0.744 174 E HN 0.299 nan 8.360 nan 0.000 0.451 175 K N 0.644 120.952 120.400 -0.153 0.000 2.057 175 K HA -0.175 4.144 4.320 -0.003 0.000 0.207 175 K C 2.101 178.631 176.600 -0.116 0.000 1.049 175 K CA 1.256 57.481 56.287 -0.103 0.000 0.931 175 K CB -0.667 31.794 32.500 -0.066 0.000 0.714 175 K HN 0.215 nan 8.250 nan 0.000 0.440 176 L N 0.608 121.719 121.223 -0.186 0.000 1.994 176 L HA -0.013 4.325 4.340 -0.003 0.000 0.208 176 L C 2.223 178.923 176.870 -0.283 0.000 1.071 176 L CA 2.308 57.022 54.840 -0.211 0.000 0.745 176 L CB -1.260 40.665 42.059 -0.224 0.000 0.892 176 L HN 0.268 nan 8.230 nan 0.000 0.431 177 A N -1.285 121.242 122.820 -0.489 0.000 1.873 177 A HA -0.345 3.973 4.320 -0.003 0.000 0.218 177 A C 2.343 179.757 177.584 -0.284 0.000 1.193 177 A CA 2.239 53.971 52.037 -0.508 0.000 0.629 177 A CB -1.431 17.076 19.000 -0.821 0.000 0.826 177 A HN 0.650 nan 8.150 nan 0.000 0.447 178 Y N 1.117 121.228 120.300 -0.314 0.000 2.097 178 Y HA -0.260 4.288 4.550 -0.003 0.000 0.282 178 Y C 2.119 177.915 175.900 -0.173 0.000 1.152 178 Y CA 2.121 60.092 58.100 -0.215 0.000 1.136 178 Y CB -0.331 38.022 38.460 -0.179 0.000 0.975 178 Y HN 0.387 nan 8.280 nan 0.000 0.498 179 D N 0.257 120.603 120.400 -0.090 0.000 2.127 179 D HA -0.248 4.391 4.640 -0.003 0.000 0.190 179 D C 2.345 178.520 176.300 -0.208 0.000 1.000 179 D CA 2.054 55.972 54.000 -0.137 0.000 0.839 179 D CB -0.709 40.047 40.800 -0.075 0.000 0.955 179 D HN 0.381 nan 8.370 nan 0.000 0.446 180 L N 0.329 121.431 121.223 -0.202 0.000 1.932 180 L HA -0.180 4.159 4.340 -0.003 0.000 0.217 180 L C 2.796 179.526 176.870 -0.232 0.000 1.077 180 L CA 0.890 55.610 54.840 -0.201 0.000 0.765 180 L CB -0.808 41.116 42.059 -0.225 0.000 0.888 180 L HN 0.046 nan 8.230 nan 0.000 0.433 181 L N -0.425 120.634 121.223 -0.274 0.000 2.103 181 L HA -0.301 4.038 4.340 -0.003 0.000 0.215 181 L C 2.611 179.328 176.870 -0.256 0.000 1.080 181 L CA 1.392 56.075 54.840 -0.261 0.000 0.764 181 L CB -0.664 41.245 42.059 -0.249 0.000 0.890 181 L HN 0.292 nan 8.230 nan 0.000 0.435 182 S N -0.878 114.610 115.700 -0.352 0.000 2.481 182 S HA -0.055 4.413 4.470 -0.003 0.000 0.231 182 S C 1.061 175.527 174.600 -0.224 0.000 0.996 182 S CA 0.701 58.681 58.200 -0.366 0.000 0.942 182 S CB -0.243 62.581 63.200 -0.627 0.000 0.768 182 S HN 0.505 nan 8.310 nan 0.000 0.520 183 N N 0.102 118.693 118.700 -0.181 0.000 2.535 183 N HA 0.302 5.040 4.740 -0.003 0.000 0.294 183 N C 0.673 176.145 175.510 -0.062 0.000 1.408 183 N CA 0.335 53.317 53.050 -0.114 0.000 0.927 183 N CB 1.190 39.611 38.487 -0.109 0.000 1.276 183 N HN 0.408 nan 8.380 nan 0.000 0.505 184 G N 0.475 109.242 108.800 -0.054 0.000 2.278 184 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.210 184 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.210 184 G C 0.268 175.205 174.900 0.060 0.000 1.000 184 G CA -0.113 44.995 45.100 0.014 0.000 0.635 184 G HN 0.494 nan 8.290 nan 0.000 0.495 185 A N 0.666 123.450 122.820 -0.061 0.000 2.488 185 A HA 0.529 4.847 4.320 -0.003 0.000 0.249 185 A C 1.095 178.502 177.584 -0.295 0.000 1.083 185 A CA 0.947 52.782 52.037 -0.338 0.000 0.768 185 A CB 0.274 18.989 19.000 -0.474 0.000 1.017 185 A HN 0.191 nan 8.150 nan 0.000 0.496 186 D N -0.177 120.011 120.400 -0.353 0.000 2.213 186 D HA 0.124 4.762 4.640 -0.003 0.000 0.205 186 D C -0.112 176.108 176.300 -0.133 0.000 0.961 186 D CA 1.865 55.776 54.000 -0.148 0.000 0.853 186 D CB 0.082 40.887 40.800 0.007 0.000 0.967 186 D HN 0.718 nan 8.370 nan 0.000 0.496 187 Y N -2.142 117.912 120.300 -0.410 0.000 2.604 187 Y HA 0.472 5.020 4.550 -0.002 0.000 0.331 187 Y C -0.857 174.754 175.900 -0.480 0.000 1.158 187 Y CA -1.413 56.399 58.100 -0.480 0.000 1.056 187 Y CB 0.568 38.553 38.460 -0.792 0.000 1.330 187 Y HN -0.396 nan 8.280 nan 0.000 0.457 191 D N 0.892 121.328 120.400 0.059 0.000 2.362 191 D HA 0.028 4.667 4.640 -0.003 0.000 0.242 191 D C 1.399 177.635 176.300 -0.106 0.000 1.132 191 D CA -0.059 53.941 54.000 -0.001 0.000 0.907 191 D CB 1.076 41.899 40.800 0.038 0.000 1.195 191 D HN 0.370 nan 8.370 nan 0.000 0.429 192 E N 2.030 122.067 120.200 -0.271 0.000 2.333 192 E HA -0.207 4.141 4.350 -0.003 0.000 0.198 192 E C 0.559 177.035 176.600 -0.207 0.000 1.007 192 E CA 0.882 57.031 56.400 -0.418 0.000 0.845 192 E CB -0.276 28.856 29.700 -0.945 0.000 0.766 192 E HN 0.480 nan 8.360 nan 0.000 0.507 193 N N 0.798 119.425 118.700 -0.122 0.000 2.205 193 N HA 0.013 4.752 4.740 -0.003 0.000 0.201 193 N C 0.223 175.706 175.510 -0.045 0.000 1.128 193 N CA -0.336 52.673 53.050 -0.067 0.000 0.867 193 N CB -0.168 38.296 38.487 -0.039 0.000 0.996 193 N HN 0.087 nan 8.380 nan 0.000 0.503 194 L N 2.398 123.594 121.223 -0.045 0.000 2.295 194 L HA 0.353 4.692 4.340 -0.003 0.000 0.288 194 L C 0.876 177.723 176.870 -0.038 0.000 1.079 194 L CA 0.082 54.894 54.840 -0.047 0.000 0.830 194 L CB 0.433 42.470 42.059 -0.035 0.000 1.200 194 L HN 0.296 nan 8.230 nan 0.000 0.438 195 T N -0.078 114.440 114.554 -0.061 0.000 2.435 195 T HA 0.265 4.613 4.350 -0.003 0.000 0.177 195 T C 0.521 175.215 174.700 -0.011 0.000 0.716 195 T CA 0.305 62.389 62.100 -0.025 0.000 1.523 195 T CB 0.103 68.937 68.868 -0.056 0.000 2.878 195 T HN 0.339 nan 8.240 nan 0.000 0.405 196 S N 2.936 118.592 115.700 -0.073 0.000 2.399 196 S HA 0.452 4.921 4.470 -0.003 0.000 0.198 196 S C -2.714 171.778 174.600 -0.180 0.000 1.294 196 S CA -1.231 56.923 58.200 -0.077 0.000 1.237 196 S CB 0.058 63.265 63.200 0.011 0.000 1.286 196 S HN 0.522 nan 8.310 nan 0.000 0.404 197 P HA 0.203 nan 4.420 nan 0.000 0.277 197 P C 1.510 178.493 177.300 -0.529 0.000 1.271 197 P CA -0.696 62.091 63.100 -0.521 0.000 0.795 197 P CB 0.273 31.347 31.700 -1.043 0.000 1.101 198 W N 1.397 122.494 121.300 -0.338 0.000 2.342 198 W HA -0.219 4.439 4.660 -0.003 0.000 0.297 198 W C 1.458 177.887 176.519 -0.151 0.000 1.213 198 W CA 1.170 58.414 57.345 -0.169 0.000 1.251 198 W CB -1.993 27.440 29.460 -0.045 0.000 1.136 198 W HN 0.366 nan 8.180 nan 0.000 0.526 199 Y N 0.308 119.984 120.300 -1.040 0.000 2.583 199 Y HA 0.325 4.873 4.550 -0.003 0.000 0.293 199 Y C 0.525 176.132 175.900 -0.489 0.000 1.157 199 Y CA 0.501 58.005 58.100 -0.993 0.000 1.315 199 Y CB -0.979 36.576 38.460 -1.508 0.000 1.021 199 Y HN -0.091 nan 8.280 nan 0.000 0.536 200 N N 1.202 119.553 118.700 -0.582 0.000 3.153 200 N HA 0.075 4.813 4.740 -0.003 0.000 0.208 200 N C -1.516 173.808 175.510 -0.311 0.000 1.462 200 N CA -0.240 52.586 53.050 -0.373 0.000 0.754 200 N CB 0.683 38.927 38.487 -0.406 0.000 1.558 200 N HN 0.073 nan 8.380 nan 0.000 0.605 201 R N 1.504 121.902 120.500 -0.171 0.000 2.490 201 R HA 0.148 4.486 4.340 -0.003 0.000 0.280 201 R C 1.328 177.628 176.300 0.000 0.000 1.077 201 R CA -0.381 55.678 56.100 -0.068 0.000 1.065 201 R CB 0.277 30.570 30.300 -0.012 0.000 1.003 201 R HN 0.452 nan 8.270 nan 0.000 0.470 202 F N 3.122 123.035 119.950 -0.061 0.000 2.065 202 F HA -0.333 4.193 4.527 -0.003 0.000 0.298 202 F C 2.522 178.353 175.800 0.053 0.000 1.112 202 F CA 2.846 60.854 58.000 0.014 0.000 1.212 202 F CB -0.088 38.919 39.000 0.011 0.000 0.975 202 F HN 0.761 nan 8.300 nan 0.000 0.476 203 E N 0.286 120.628 120.200 0.236 0.000 2.077 203 E HA -0.255 4.093 4.350 -0.003 0.000 0.193 203 E C 1.874 178.481 176.600 0.012 0.000 0.989 203 E CA 1.706 58.190 56.400 0.141 0.000 0.800 203 E CB -1.066 28.714 29.700 0.134 0.000 0.746 203 E HN 0.742 nan 8.360 nan 0.000 0.452 204 E N -0.716 119.478 120.200 -0.010 0.000 2.150 204 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 204 E C 2.383 178.927 176.600 -0.093 0.000 0.985 204 E CA 0.993 57.370 56.400 -0.038 0.000 0.814 204 E CB -0.072 29.613 29.700 -0.025 0.000 0.752 204 E HN 0.425 nan 8.360 nan 0.000 0.466 205 R N 0.634 121.034 120.500 -0.165 0.000 2.090 205 R HA -0.054 4.284 4.340 -0.003 0.000 0.228 205 R C 2.202 178.220 176.300 -0.471 0.000 1.110 205 R CA 1.142 57.062 56.100 -0.301 0.000 0.973 205 R CB -0.092 29.977 30.300 -0.385 0.000 0.869 205 R HN 0.135 nan 8.270 nan 0.000 0.440 206 A N 0.977 123.587 122.820 -0.349 0.000 1.898 206 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 206 A C 1.843 179.340 177.584 -0.145 0.000 1.181 206 A CA 1.293 53.199 52.037 -0.218 0.000 0.620 206 A CB -0.354 18.637 19.000 -0.014 0.000 0.819 206 A HN 0.303 nan 8.150 nan 0.000 0.442 207 E N 0.199 120.342 120.200 -0.095 0.000 2.058 207 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 207 E C 2.000 178.545 176.600 -0.091 0.000 0.997 207 E CA 1.370 57.734 56.400 -0.060 0.000 0.801 207 E CB -0.488 29.190 29.700 -0.036 0.000 0.746 207 E HN 0.739 nan 8.360 nan 0.000 0.450 208 I N 0.519 121.015 120.570 -0.124 0.000 2.202 208 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 208 I C 2.477 178.482 176.117 -0.188 0.000 1.091 208 I CA 0.867 62.089 61.300 -0.130 0.000 1.368 208 I CB -0.257 37.692 38.000 -0.086 0.000 1.058 208 I HN 0.089 nan 8.210 nan 0.000 0.410 209 M N 0.524 119.943 119.600 -0.301 0.000 2.117 209 M HA -0.156 4.322 4.480 -0.003 0.000 0.262 209 M C 2.612 178.823 176.300 -0.148 0.000 1.065 209 M CA 1.981 57.073 55.300 -0.347 0.000 1.114 209 M CB -1.482 30.667 32.600 -0.751 0.000 1.361 209 M HN 0.302 nan 8.290 nan 0.000 0.408 210 A N 0.114 122.883 122.820 -0.085 0.000 1.908 210 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 210 A C 2.342 179.914 177.584 -0.019 0.000 1.181 210 A CA 2.035 54.069 52.037 -0.006 0.000 0.627 210 A CB -0.616 18.394 19.000 0.018 0.000 0.818 210 A HN 0.474 nan 8.150 nan 0.000 0.445 211 K N -0.168 120.205 120.400 -0.046 0.000 2.186 211 K HA 0.076 4.394 4.320 -0.003 0.000 0.202 211 K C 1.780 178.355 176.600 -0.040 0.000 1.052 211 K CA 1.029 57.292 56.287 -0.039 0.000 0.965 211 K CB -0.261 32.210 32.500 -0.048 0.000 0.746 211 K HN 0.500 nan 8.250 nan 0.000 0.457 212 I N 1.172 121.703 120.570 -0.064 0.000 2.353 212 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 212 I C 2.328 178.441 176.117 -0.007 0.000 1.119 212 I CA 0.679 61.958 61.300 -0.035 0.000 1.417 212 I CB -0.095 37.849 38.000 -0.094 0.000 1.078 212 I HN 0.089 nan 8.210 nan 0.000 0.421 213 I N 0.735 121.287 120.570 -0.031 0.000 2.099 213 I HA -0.348 3.820 4.170 -0.003 0.000 0.239 213 I C 2.160 178.281 176.117 0.007 0.000 1.066 213 I CA 1.587 62.880 61.300 -0.011 0.000 1.324 213 I CB -0.575 37.432 38.000 0.013 0.000 1.037 213 I HN 0.225 nan 8.210 nan 0.000 0.401 214 D N 0.842 121.249 120.400 0.012 0.000 2.149 214 D HA -0.247 4.392 4.640 -0.003 0.000 0.194 214 D C 2.051 178.364 176.300 0.022 0.000 1.001 214 D CA 1.375 55.385 54.000 0.017 0.000 0.849 214 D CB -0.277 40.531 40.800 0.013 0.000 0.939 214 D HN 0.279 nan 8.370 nan 0.000 0.449 215 K N 0.523 120.942 120.400 0.030 0.000 2.009 215 K HA -0.135 4.183 4.320 -0.003 0.000 0.210 215 K C 2.027 178.677 176.600 0.084 0.000 1.049 215 K CA 1.143 57.467 56.287 0.062 0.000 0.929 215 K CB -0.099 32.450 32.500 0.082 0.000 0.714 215 K HN -0.037 nan 8.250 nan 0.000 0.440 216 V N 1.796 121.750 119.914 0.067 0.000 2.223 216 V HA -0.229 3.889 4.120 -0.003 0.000 0.244 216 V C 2.023 178.106 176.094 -0.018 0.000 1.045 216 V CA 2.031 64.324 62.300 -0.012 0.000 1.000 216 V CB -0.618 31.145 31.823 -0.100 0.000 0.635 216 V HN 0.416 nan 8.190 nan 0.000 0.445 217 E N 0.275 120.467 120.200 -0.012 0.000 2.301 217 E HA -0.298 4.051 4.350 -0.003 0.000 0.202 217 E C 1.961 178.564 176.600 0.005 0.000 1.017 217 E CA 1.379 57.778 56.400 -0.003 0.000 0.831 217 E CB -0.263 29.443 29.700 0.010 0.000 0.742 217 E HN 0.513 nan 8.360 nan 0.000 0.491 218 N N 0.463 119.171 118.700 0.012 0.000 2.395 218 N HA -0.078 4.660 4.740 -0.003 0.000 0.175 218 N C 1.217 176.735 175.510 0.015 0.000 1.029 218 N CA 0.694 53.753 53.050 0.016 0.000 0.897 218 N CB 0.383 38.882 38.487 0.021 0.000 0.991 218 N HN 0.255 nan 8.380 nan 0.000 0.441 219 E N -1.141 119.068 120.200 0.014 0.000 2.166 219 E HA -0.007 4.341 4.350 -0.003 0.000 0.192 219 E C 1.502 178.097 176.600 -0.007 0.000 0.967 219 E CA 1.193 57.600 56.400 0.012 0.000 0.840 219 E CB 0.242 29.961 29.700 0.032 0.000 0.795 219 E HN 0.429 nan 8.360 nan 0.000 0.470 220 T N -3.414 111.127 114.554 -0.022 0.000 3.034 220 T HA 0.233 4.582 4.350 -0.003 0.000 0.248 220 T C 1.654 176.346 174.700 -0.014 0.000 1.040 220 T CA 0.732 62.815 62.100 -0.029 0.000 1.107 220 T CB 0.712 69.548 68.868 -0.052 0.000 0.932 220 T HN 0.240 nan 8.240 nan 0.000 0.474 221 G N 1.211 110.006 108.800 -0.008 0.000 2.176 221 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.253 221 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.253 221 G C -0.165 174.737 174.900 0.003 0.000 0.979 221 G CA 0.079 45.180 45.100 0.001 0.000 0.641 221 G HN 0.620 nan 8.290 nan 0.000 0.530 222 E N 0.580 120.776 120.200 -0.006 0.000 2.283 222 E HA 0.432 4.781 4.350 -0.003 0.000 0.271 222 E C 0.144 176.745 176.600 0.002 0.000 1.031 222 E CA -0.536 55.862 56.400 -0.003 0.000 0.868 222 E CB 0.911 30.601 29.700 -0.016 0.000 1.094 222 E HN 0.104 nan 8.360 nan 0.000 0.401 223 K N 2.148 122.558 120.400 0.017 0.000 2.234 223 K HA 0.298 4.617 4.320 -0.003 0.000 0.282 223 K C 0.066 176.678 176.600 0.020 0.000 1.039 223 K CA -0.421 55.883 56.287 0.028 0.000 0.928 223 K CB 0.775 33.305 32.500 0.050 0.000 1.039 223 K HN 0.212 nan 8.250 nan 0.000 0.470 224 K N 0.972 121.384 120.400 0.020 0.000 2.385 224 K HA 0.526 4.844 4.320 -0.003 0.000 0.248 224 K C -0.037 176.590 176.600 0.046 0.000 0.955 224 K CA -0.668 55.623 56.287 0.006 0.000 0.816 224 K CB 2.367 34.848 32.500 -0.032 0.000 1.250 224 K HN 0.633 nan 8.250 nan 0.000 0.434 225 T N -0.500 114.078 114.554 0.040 0.000 2.681 225 T HA 0.670 5.019 4.350 -0.003 0.000 0.296 225 T C -2.040 172.713 174.700 0.089 0.000 1.157 225 T CA -0.560 61.594 62.100 0.091 0.000 1.025 225 T CB 0.908 69.834 68.868 0.097 0.000 1.441 225 T HN 0.550 nan 8.240 nan 0.000 0.504 226 W N 2.507 123.747 121.300 -0.100 0.000 3.326 226 W HA 0.595 5.253 4.660 -0.002 0.000 0.333 226 W C -2.283 174.264 176.519 0.047 0.000 1.108 226 W CA -1.744 55.522 57.345 -0.133 0.000 1.245 226 W CB 0.741 30.185 29.460 -0.027 0.000 1.331 226 W HN 0.415 nan 8.180 nan 0.000 0.464 227 F N 5.872 125.522 119.950 -0.501 0.000 2.509 227 F HA 0.518 5.044 4.527 -0.002 0.000 0.350 227 F C 0.962 176.189 175.800 -0.955 0.000 1.220 227 F CA -1.344 56.278 58.000 -0.631 0.000 1.151 227 F CB -0.646 38.006 39.000 -0.581 0.000 1.379 227 F HN 0.443 nan 8.300 nan 0.000 0.610 228 A N 2.911 125.073 122.820 -1.097 0.000 2.354 228 A HA 0.280 4.598 4.320 -0.003 0.000 0.281 228 A C 0.420 177.829 177.584 -0.291 0.000 1.174 228 A CA -0.558 50.730 52.037 -1.249 0.000 0.828 228 A CB -0.072 17.941 19.000 -1.645 0.000 1.099 228 A HN 0.560 nan 8.150 nan 0.000 0.516 229 N N 2.671 121.331 118.700 -0.067 0.000 2.402 229 N HA 0.156 4.894 4.740 -0.003 0.000 0.252 229 N C 0.724 176.309 175.510 0.124 0.000 1.118 229 N CA -0.362 52.707 53.050 0.032 0.000 0.945 229 N CB 0.293 38.783 38.487 0.005 0.000 1.147 229 N HN 0.620 nan 8.380 nan 0.000 0.495 230 I N -0.236 120.318 120.570 -0.027 0.000 3.728 230 I HA 0.202 4.371 4.170 -0.003 0.000 0.307 230 I C -0.034 175.977 176.117 -0.177 0.000 1.276 230 I CA -0.234 60.931 61.300 -0.224 0.000 1.285 230 I CB -0.429 37.424 38.000 -0.245 0.000 1.038 230 I HN 0.118 nan 8.210 nan 0.000 0.445 231 T N 3.650 118.141 114.554 -0.105 0.000 2.718 231 T HA 0.300 4.648 4.350 -0.003 0.000 0.265 231 T C 0.194 174.838 174.700 -0.093 0.000 1.014 231 T CA 0.910 62.956 62.100 -0.091 0.000 1.172 231 T CB -0.031 68.789 68.868 -0.080 0.000 1.007 231 T HN 0.747 nan 8.240 nan 0.000 0.500 232 A N 3.642 126.413 122.820 -0.081 0.000 2.462 232 A HA 0.499 4.817 4.320 -0.003 0.000 0.299 232 A C -1.256 176.299 177.584 -0.048 0.000 1.047 232 A CA -0.989 51.006 52.037 -0.070 0.000 0.581 232 A CB 0.446 19.388 19.000 -0.096 0.000 1.466 232 A HN 0.609 nan 8.150 nan 0.000 0.616 233 D N 0.031 120.408 120.400 -0.038 0.000 2.368 233 D HA 0.260 4.899 4.640 -0.003 0.000 0.240 233 D C 1.445 177.737 176.300 -0.014 0.000 1.169 233 D CA -0.164 53.824 54.000 -0.021 0.000 0.906 233 D CB 0.983 41.773 40.800 -0.016 0.000 1.187 233 D HN 0.487 nan 8.370 nan 0.000 0.435 234 L N 1.991 123.218 121.223 0.007 0.000 1.963 234 L HA -0.270 4.068 4.340 -0.003 0.000 0.220 234 L C 2.130 179.023 176.870 0.038 0.000 1.076 234 L CA 1.769 56.631 54.840 0.037 0.000 0.772 234 L CB -0.745 41.337 42.059 0.039 0.000 0.892 234 L HN 0.373 nan 8.230 nan 0.000 0.435 235 L N -0.426 120.811 121.223 0.023 0.000 2.051 235 L HA -0.257 4.081 4.340 -0.003 0.000 0.214 235 L C 2.593 179.461 176.870 -0.004 0.000 1.076 235 L CA 1.793 56.646 54.840 0.021 0.000 0.758 235 L CB -1.352 40.713 42.059 0.009 0.000 0.890 235 L HN 0.370 nan 8.230 nan 0.000 0.433 236 E N -1.458 118.723 120.200 -0.031 0.000 2.106 236 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 236 E C 2.300 178.825 176.600 -0.124 0.000 0.984 236 E CA 0.952 57.307 56.400 -0.075 0.000 0.806 236 E CB -0.245 29.406 29.700 -0.081 0.000 0.750 236 E HN 0.413 nan 8.360 nan 0.000 0.458 237 M N 0.146 119.690 119.600 -0.094 0.000 2.175 237 M HA -0.147 4.332 4.480 -0.003 0.000 0.264 237 M C 1.910 178.154 176.300 -0.093 0.000 1.063 237 M CA 1.366 56.594 55.300 -0.119 0.000 1.119 237 M CB -0.292 32.270 32.600 -0.064 0.000 1.377 237 M HN 0.116 nan 8.290 nan 0.000 0.415 238 E N 0.372 120.563 120.200 -0.014 0.000 2.051 238 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 238 E C 2.038 178.631 176.600 -0.011 0.000 0.991 238 E CA 1.304 57.724 56.400 0.032 0.000 0.799 238 E CB -0.249 29.514 29.700 0.105 0.000 0.748 238 E HN 0.594 nan 8.360 nan 0.000 0.449 239 Q N 0.489 120.264 119.800 -0.041 0.000 2.061 239 Q HA -0.185 4.154 4.340 -0.003 0.000 0.204 239 Q C 2.234 178.164 176.000 -0.117 0.000 0.984 239 Q CA 1.441 57.210 55.803 -0.056 0.000 0.846 239 Q CB -0.151 28.553 28.738 -0.057 0.000 0.902 239 Q HN 0.151 nan 8.270 nan 0.000 0.421 240 R N 0.136 120.490 120.500 -0.244 0.000 2.115 240 R HA -0.060 4.279 4.340 -0.003 0.000 0.230 240 R C 2.244 178.424 176.300 -0.200 0.000 1.111 240 R CA 0.854 56.697 56.100 -0.430 0.000 0.976 240 R CB -0.181 29.471 30.300 -1.079 0.000 0.870 240 R HN 0.215 nan 8.270 nan 0.000 0.445 241 L N 0.366 121.478 121.223 -0.185 0.000 2.046 241 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 241 L C 2.534 179.134 176.870 -0.451 0.000 1.077 241 L CA 1.394 56.113 54.840 -0.203 0.000 0.747 241 L CB -0.363 41.652 42.059 -0.074 0.000 0.896 241 L HN 0.279 nan 8.230 nan 0.000 0.432 242 E N -0.048 119.937 120.200 -0.359 0.000 2.077 242 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 242 E C 2.258 178.733 176.600 -0.208 0.000 0.989 242 E CA 1.312 57.485 56.400 -0.378 0.000 0.800 242 E CB 0.134 29.784 29.700 -0.083 0.000 0.746 242 E HN 0.234 nan 8.360 nan 0.000 0.452 243 V N 1.417 121.293 119.914 -0.062 0.000 2.287 243 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 243 V C 2.441 178.572 176.094 0.062 0.000 1.053 243 V CA 1.726 64.064 62.300 0.063 0.000 1.027 243 V CB -0.489 31.474 31.823 0.232 0.000 0.646 243 V HN 0.339 nan 8.190 nan 0.000 0.447 244 L N -0.144 121.115 121.223 0.060 0.000 1.970 244 L HA -0.212 4.127 4.340 -0.003 0.000 0.212 244 L C 2.809 179.659 176.870 -0.033 0.000 1.071 244 L CA 1.864 56.734 54.840 0.050 0.000 0.751 244 L CB -1.088 40.988 42.059 0.028 0.000 0.889 244 L HN 0.367 nan 8.230 nan 0.000 0.432 245 A N 0.220 122.922 122.820 -0.195 0.000 1.869 245 A HA -0.315 4.003 4.320 -0.003 0.000 0.218 245 A C 1.940 179.504 177.584 -0.034 0.000 1.203 245 A CA 2.449 54.395 52.037 -0.152 0.000 0.638 245 A CB -0.903 17.855 19.000 -0.404 0.000 0.831 245 A HN 0.434 nan 8.150 nan 0.000 0.450 246 D N -0.262 120.110 120.400 -0.046 0.000 2.158 246 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 246 D C 1.658 177.976 176.300 0.030 0.000 0.995 246 D CA 1.122 55.129 54.000 0.011 0.000 0.846 246 D CB -0.335 40.472 40.800 0.012 0.000 0.941 246 D HN 0.466 nan 8.370 nan 0.000 0.456 247 L N -0.672 120.573 121.223 0.036 0.000 2.599 247 L HA 0.124 4.463 4.340 -0.003 0.000 0.230 247 L C 1.283 178.187 176.870 0.056 0.000 1.141 247 L CA 0.339 55.209 54.840 0.050 0.000 0.877 247 L CB -0.168 41.932 42.059 0.069 0.000 1.009 247 L HN 0.136 nan 8.230 nan 0.000 0.447 248 G N 0.662 109.495 108.800 0.054 0.000 2.221 248 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.265 248 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.265 248 G C 0.200 175.146 174.900 0.077 0.000 1.041 248 G CA 0.030 45.168 45.100 0.063 0.000 0.807 248 G HN 0.242 nan 8.290 nan 0.000 0.502 249 L N -1.607 119.668 121.223 0.087 0.000 2.479 249 L HA 0.527 4.865 4.340 -0.003 0.000 0.249 249 L C 1.704 178.625 176.870 0.084 0.000 1.178 249 L CA -0.248 54.664 54.840 0.120 0.000 0.811 249 L CB 0.652 42.819 42.059 0.180 0.000 1.187 249 L HN 0.112 nan 8.230 nan 0.000 0.480 250 K N -1.416 119.042 120.400 0.097 0.000 2.450 250 K HA 0.219 4.538 4.320 -0.003 0.000 0.206 250 K C -0.671 175.813 176.600 -0.194 0.000 1.148 250 K CA -0.093 56.188 56.287 -0.011 0.000 1.014 250 K CB 0.707 33.236 32.500 0.048 0.000 0.966 250 K HN 0.428 nan 8.250 nan 0.000 0.566 251 H N -0.444 118.593 119.070 -0.055 0.000 2.679 251 H HA 0.520 5.074 4.556 -0.002 0.000 0.360 251 H C -1.436 173.805 175.328 -0.145 0.000 1.105 251 H CA -0.669 55.315 56.048 -0.107 0.000 1.196 251 H CB 2.074 31.851 29.762 0.025 0.000 1.636 251 H HN 0.097 nan 8.280 nan 0.000 0.531 252 A N 3.706 126.491 122.820 -0.058 0.000 2.319 252 A HA 0.488 4.807 4.320 -0.003 0.000 0.310 252 A C -0.555 176.984 177.584 -0.075 0.000 1.152 252 A CA -0.749 51.242 52.037 -0.076 0.000 0.783 252 A CB 0.666 19.632 19.000 -0.057 0.000 1.184 252 A HN 0.737 nan 8.150 nan 0.000 0.474 253 M N 3.791 123.339 119.600 -0.086 0.000 2.264 253 M HA 0.670 5.148 4.480 -0.003 0.000 0.352 253 M C -1.699 174.571 176.300 -0.051 0.000 1.173 253 M CA -0.254 55.021 55.300 -0.042 0.000 1.075 253 M CB 1.053 33.636 32.600 -0.028 0.000 1.621 253 M HN 0.390 nan 8.290 nan 0.000 0.457 254 V N 3.469 123.349 119.914 -0.057 0.000 2.760 254 V HA 0.309 4.428 4.120 -0.003 0.000 0.309 254 V C -1.176 174.859 176.094 -0.099 0.000 1.077 254 V CA -0.898 61.350 62.300 -0.087 0.000 0.910 254 V CB 2.237 33.997 31.823 -0.106 0.000 1.008 254 V HN 0.756 nan 8.190 nan 0.000 0.424 255 D N 2.917 123.260 120.400 -0.096 0.000 2.517 255 D HA 0.162 4.800 4.640 -0.003 0.000 0.220 255 D C 1.323 177.536 176.300 -0.146 0.000 1.158 255 D CA 0.020 53.966 54.000 -0.090 0.000 0.992 255 D CB 1.288 42.044 40.800 -0.074 0.000 1.058 255 D HN 0.472 nan 8.370 nan 0.000 0.516 256 V N 0.339 120.101 119.914 -0.253 0.000 2.287 256 V HA -0.275 3.844 4.120 -0.003 0.000 0.248 256 V C 1.959 177.878 176.094 -0.292 0.000 1.053 256 V CA 1.212 63.294 62.300 -0.363 0.000 1.027 256 V CB -0.905 30.444 31.823 -0.789 0.000 0.646 256 V HN 0.281 nan 8.190 nan 0.000 0.447 257 V N 0.488 120.274 119.914 -0.213 0.000 2.295 257 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 257 V C 2.557 178.602 176.094 -0.082 0.000 1.049 257 V CA 2.571 64.819 62.300 -0.086 0.000 1.024 257 V CB -0.607 31.247 31.823 0.052 0.000 0.648 257 V HN 0.476 nan 8.190 nan 0.000 0.447 258 I N -0.241 120.292 120.570 -0.062 0.000 2.202 258 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 258 I C 2.595 178.673 176.117 -0.064 0.000 1.091 258 I CA 1.715 62.989 61.300 -0.043 0.000 1.368 258 I CB -0.703 37.276 38.000 -0.034 0.000 1.058 258 I HN 0.316 nan 8.210 nan 0.000 0.410 259 T N 0.398 114.898 114.554 -0.089 0.000 2.597 259 T HA -0.074 4.275 4.350 -0.003 0.000 0.267 259 T C 0.912 175.565 174.700 -0.079 0.000 1.053 259 T CA 1.559 63.612 62.100 -0.077 0.000 1.165 259 T CB -0.631 68.184 68.868 -0.087 0.000 0.863 259 T HN 0.696 nan 8.240 nan 0.000 0.427 260 G N -1.180 107.523 108.800 -0.162 0.000 2.570 260 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.686 260 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.686 260 G C -0.043 174.759 174.900 -0.164 0.000 1.257 260 G CA -0.288 44.697 45.100 -0.191 0.000 0.846 260 G HN 0.366 nan 8.290 nan 0.000 0.627 261 W N 0.674 122.023 121.300 0.083 0.000 2.678 261 W HA 0.250 4.909 4.660 -0.003 0.000 0.256 261 W C 2.375 178.940 176.519 0.076 0.000 1.280 261 W CA 0.811 58.205 57.345 0.083 0.000 1.345 261 W CB 0.064 29.553 29.460 0.048 0.000 1.118 261 W HN 0.926 nan 8.180 nan 0.000 0.629 262 G N 0.616 109.556 108.800 0.233 0.000 2.418 262 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.217 262 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.217 262 G C 1.436 176.417 174.900 0.134 0.000 1.158 262 G CA 1.282 46.477 45.100 0.157 0.000 0.771 262 G HN 0.281 nan 8.290 nan 0.000 0.545 263 A N -1.034 121.863 122.820 0.129 0.000 2.545 263 A HA 0.548 4.866 4.320 -0.003 0.000 0.263 263 A C 1.689 179.382 177.584 0.182 0.000 1.202 263 A CA -0.060 52.069 52.037 0.153 0.000 0.959 263 A CB 0.134 19.210 19.000 0.128 0.000 1.124 263 A HN 0.233 nan 8.150 nan 0.000 0.543 264 L N 0.430 121.746 121.223 0.156 0.000 2.046 264 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 264 L C 2.301 179.268 176.870 0.162 0.000 1.077 264 L CA 2.361 57.281 54.840 0.133 0.000 0.747 264 L CB -0.531 41.613 42.059 0.142 0.000 0.896 264 L HN 0.523 nan 8.230 nan 0.000 0.432 265 R N -2.088 118.537 120.500 0.209 0.000 2.081 265 R HA -0.255 4.083 4.340 -0.003 0.000 0.235 265 R C 2.392 178.794 176.300 0.169 0.000 1.131 265 R CA 1.752 57.968 56.100 0.194 0.000 0.960 265 R CB -0.642 29.776 30.300 0.197 0.000 0.856 265 R HN 0.459 nan 8.270 nan 0.000 0.436 266 Y N 0.955 121.293 120.300 0.063 0.000 2.128 266 Y HA -0.224 4.324 4.550 -0.003 0.000 0.284 266 Y C 1.835 177.757 175.900 0.037 0.000 1.154 266 Y CA 1.573 59.697 58.100 0.040 0.000 1.149 266 Y CB -0.189 38.291 38.460 0.033 0.000 0.976 266 Y HN 0.027 nan 8.280 nan 0.000 0.505 267 I N 0.723 121.271 120.570 -0.037 0.000 2.208 267 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 267 I C 2.631 178.688 176.117 -0.100 0.000 1.097 267 I CA 1.585 62.811 61.300 -0.123 0.000 1.363 267 I CB -1.325 36.665 38.000 -0.016 0.000 1.051 267 I HN 0.291 nan 8.210 nan 0.000 0.413 268 R N 1.416 121.902 120.500 -0.023 0.000 2.073 268 R HA -0.187 4.152 4.340 -0.003 0.000 0.234 268 R C 1.684 177.971 176.300 -0.021 0.000 1.134 268 R CA 1.845 57.947 56.100 0.002 0.000 0.952 268 R CB -0.572 29.763 30.300 0.059 0.000 0.850 268 R HN 0.320 nan 8.270 nan 0.000 0.433 269 D N 0.885 121.259 120.400 -0.042 0.000 2.097 269 D HA -0.171 4.468 4.640 -0.003 0.000 0.195 269 D C 1.932 178.146 176.300 -0.143 0.000 0.989 269 D CA 0.920 54.881 54.000 -0.065 0.000 0.827 269 D CB -0.315 40.465 40.800 -0.034 0.000 0.966 269 D HN 0.146 nan 8.370 nan 0.000 0.456 270 L N 1.055 122.121 121.223 -0.263 0.000 2.017 270 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 270 L C 2.149 178.951 176.870 -0.114 0.000 1.073 270 L CA 1.857 56.515 54.840 -0.302 0.000 0.745 270 L CB -0.906 40.896 42.059 -0.429 0.000 0.894 270 L HN -0.021 nan 8.230 nan 0.000 0.432 271 A N -0.678 122.140 122.820 -0.003 0.000 1.902 271 A HA -0.099 4.220 4.320 -0.003 0.000 0.217 271 A C 2.448 180.095 177.584 0.105 0.000 1.181 271 A CA 1.807 53.912 52.037 0.113 0.000 0.623 271 A CB -1.148 17.883 19.000 0.052 0.000 0.818 271 A HN 0.569 nan 8.150 nan 0.000 0.443 272 A N 0.109 122.952 122.820 0.038 0.000 1.902 272 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 272 A C 1.759 179.340 177.584 -0.005 0.000 1.181 272 A CA 1.935 53.992 52.037 0.034 0.000 0.623 272 A CB -0.598 18.400 19.000 -0.004 0.000 0.818 272 A HN 0.464 nan 8.150 nan 0.000 0.443 273 D N -1.248 119.101 120.400 -0.086 0.000 2.117 273 D HA -0.141 4.498 4.640 -0.003 0.000 0.197 273 D C 1.473 177.702 176.300 -0.118 0.000 0.987 273 D CA 1.295 55.201 54.000 -0.157 0.000 0.829 273 D CB -0.414 40.207 40.800 -0.298 0.000 0.961 273 D HN 0.581 nan 8.370 nan 0.000 0.460 274 Y N 0.113 120.416 120.300 0.005 0.000 2.509 274 Y HA 0.168 4.717 4.550 -0.002 0.000 0.293 274 Y C 1.794 177.727 175.900 0.055 0.000 1.133 274 Y CA 0.741 58.855 58.100 0.023 0.000 1.283 274 Y CB -0.150 38.318 38.460 0.013 0.000 1.001 274 Y HN 0.051 nan 8.280 nan 0.000 0.555 275 G N 0.566 109.494 108.800 0.213 0.000 2.212 275 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.255 275 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.255 275 G C -0.404 174.694 174.900 0.331 0.000 1.062 275 G CA -0.071 45.184 45.100 0.257 0.000 0.815 275 G HN 0.250 nan 8.290 nan 0.000 0.497 276 L N 0.234 121.607 121.223 0.250 0.000 2.307 276 L HA 0.768 5.107 4.340 -0.003 0.000 0.284 276 L C 0.955 177.772 176.870 -0.088 0.000 1.023 276 L CA -0.659 54.196 54.840 0.024 0.000 0.810 276 L CB 1.811 43.881 42.059 0.018 0.000 1.231 276 L HN 0.353 nan 8.230 nan 0.000 0.423 277 A N 4.574 126.989 122.820 -0.674 0.000 2.407 277 A HA 0.575 4.894 4.320 -0.003 0.000 0.248 277 A C -0.279 177.081 177.584 -0.373 0.000 1.082 277 A CA -0.145 51.433 52.037 -0.765 0.000 0.785 277 A CB 0.106 18.263 19.000 -1.404 0.000 1.020 277 A HN 0.656 nan 8.150 nan 0.000 0.489 278 I N 1.636 122.096 120.570 -0.182 0.000 2.355 278 I HA 0.194 4.363 4.170 -0.003 0.000 0.288 278 I C -0.291 175.739 176.117 -0.145 0.000 0.999 278 I CA -0.269 60.959 61.300 -0.121 0.000 1.163 278 I CB 1.316 39.273 38.000 -0.072 0.000 1.316 278 I HN 0.828 nan 8.210 nan 0.000 0.454 279 H N 5.011 123.916 119.070 -0.274 0.000 2.556 279 H HA 0.550 5.105 4.556 -0.003 0.000 0.310 279 H C 0.044 175.236 175.328 -0.226 0.000 1.057 279 H CA -0.305 55.524 56.048 -0.365 0.000 1.264 279 H CB 1.223 30.554 29.762 -0.719 0.000 1.404 279 H HN 0.693 nan 8.280 nan 0.000 0.462 280 G N 4.294 112.794 108.800 -0.500 0.000 2.335 280 G HA2 0.165 4.123 3.960 -0.003 0.000 0.316 280 G HA3 0.165 4.123 3.960 -0.003 0.000 0.316 280 G C -1.224 173.461 174.900 -0.358 0.000 1.129 280 G CA -0.439 44.432 45.100 -0.382 0.000 0.899 280 G HN 0.751 nan 8.290 nan 0.000 0.448 281 H N 2.245 121.106 119.070 -0.349 0.000 2.459 281 H HA 0.250 4.804 4.556 -0.003 0.000 0.332 281 H C 0.751 175.872 175.328 -0.345 0.000 1.094 281 H CA -0.646 55.153 56.048 -0.415 0.000 1.224 281 H CB 1.521 31.102 29.762 -0.301 0.000 1.449 281 H HN 0.650 nan 8.280 nan 0.000 0.484 282 R N 2.961 123.129 120.500 -0.553 0.000 2.391 282 R HA 0.377 4.716 4.340 -0.003 0.000 0.249 282 R C 0.473 176.775 176.300 0.003 0.000 0.957 282 R CA -0.234 55.719 56.100 -0.244 0.000 1.093 282 R CB 0.100 30.215 30.300 -0.309 0.000 1.156 282 R HN 0.365 nan 8.270 nan 0.000 0.526 283 A N 1.944 124.836 122.820 0.120 0.000 2.592 283 A HA 0.010 4.328 4.320 -0.003 0.000 0.250 283 A C 0.901 178.493 177.584 0.013 0.000 1.017 283 A CA 1.200 53.328 52.037 0.151 0.000 0.794 283 A CB -0.357 18.767 19.000 0.207 0.000 0.917 283 A HN 0.853 nan 8.150 nan 0.000 0.515 284 M N 0.730 120.271 119.600 -0.098 0.000 3.061 284 M HA -0.280 4.199 4.480 -0.003 0.000 0.224 284 M C 0.916 177.037 176.300 -0.299 0.000 0.550 284 M CA 1.819 57.036 55.300 -0.139 0.000 0.859 284 M CB -2.068 30.519 32.600 -0.021 0.000 3.055 284 M HN 1.266 nan 8.290 nan 0.000 0.304 285 H N -0.104 118.771 119.070 -0.326 0.000 2.290 285 H HA 0.245 4.800 4.556 -0.003 0.000 0.298 285 H C 1.753 176.591 175.328 -0.817 0.000 1.087 285 H CA 2.194 57.835 56.048 -0.679 0.000 1.291 285 H CB -0.990 28.532 29.762 -0.399 0.000 1.369 285 H HN 0.482 nan 8.280 nan 0.000 0.492 286 A N 1.068 123.137 122.820 -1.251 0.000 2.255 286 A HA -0.086 4.233 4.320 -0.003 0.000 0.218 286 A C 2.476 179.824 177.584 -0.394 0.000 1.175 286 A CA 1.413 53.051 52.037 -0.665 0.000 0.682 286 A CB -1.312 17.316 19.000 -0.619 0.000 0.784 286 A HN 0.797 nan 8.150 nan 0.000 0.482 287 A N -1.119 121.444 122.820 -0.429 0.000 2.167 287 A HA 0.273 4.592 4.320 -0.003 0.000 0.214 287 A C 1.299 178.868 177.584 -0.025 0.000 1.151 287 A CA 1.257 53.192 52.037 -0.171 0.000 0.735 287 A CB -0.442 18.518 19.000 -0.068 0.000 0.802 287 A HN 1.196 nan 8.150 nan 0.000 0.467 288 F N -3.641 116.303 119.950 -0.011 0.000 2.974 288 F HA 0.214 4.740 4.527 -0.003 0.000 0.357 288 F C 1.170 176.976 175.800 0.011 0.000 1.114 288 F CA 0.489 58.481 58.000 -0.014 0.000 1.099 288 F CB -0.460 38.499 39.000 -0.069 0.000 1.205 288 F HN 0.007 nan 8.300 nan 0.000 0.535 289 T N -3.102 111.364 114.554 -0.147 0.000 3.001 289 T HA 0.227 4.575 4.350 -0.003 0.000 0.251 289 T C 1.713 176.440 174.700 0.046 0.000 1.040 289 T CA 0.365 62.475 62.100 0.017 0.000 0.985 289 T CB 0.059 68.924 68.868 -0.004 0.000 1.011 289 T HN 0.332 nan 8.240 nan 0.000 0.509 290 R N 1.516 122.020 120.500 0.006 0.000 2.062 290 R HA 0.134 4.472 4.340 -0.003 0.000 0.226 290 R C 0.680 177.000 176.300 0.033 0.000 1.125 290 R CA 0.417 56.530 56.100 0.021 0.000 0.966 290 R CB -0.187 30.106 30.300 -0.012 0.000 0.861 290 R HN 0.264 nan 8.270 nan 0.000 0.433 291 N N 1.228 119.964 118.700 0.061 0.000 2.452 291 N HA -0.002 4.736 4.740 -0.003 0.000 0.266 291 N C -2.090 173.445 175.510 0.042 0.000 1.209 291 N CA -1.495 51.606 53.050 0.086 0.000 0.929 291 N CB 1.549 40.135 38.487 0.165 0.000 1.063 291 N HN 0.026 nan 8.380 nan 0.000 0.472 292 P HA 0.045 nan 4.420 nan 0.000 0.241 292 P C -0.195 176.917 177.300 -0.313 0.000 1.191 292 P CA 0.912 63.846 63.100 -0.276 0.000 0.771 292 P CB 0.067 31.473 31.700 -0.490 0.000 0.929 293 Y N -2.516 117.863 120.300 0.133 0.000 2.481 293 Y HA 0.354 4.903 4.550 -0.003 0.000 0.247 293 Y C 0.633 176.698 175.900 0.276 0.000 1.151 293 Y CA -0.231 57.973 58.100 0.173 0.000 1.238 293 Y CB 0.109 38.653 38.460 0.140 0.000 1.179 293 Y HN -0.002 nan 8.280 nan 0.000 0.524 294 H N -1.419 117.795 119.070 0.239 0.000 3.060 294 H HA 0.551 5.105 4.556 -0.002 0.000 0.330 294 H C 0.218 175.659 175.328 0.187 0.000 1.305 294 H CA -0.300 55.892 56.048 0.239 0.000 1.209 294 H CB 1.166 31.055 29.762 0.211 0.000 1.913 294 H HN 0.208 nan 8.280 nan 0.000 0.534 295 G N 1.461 110.042 108.800 -0.364 0.000 2.475 295 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.223 295 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.223 295 G C -1.205 173.640 174.900 -0.092 0.000 1.201 295 G CA -0.232 44.694 45.100 -0.290 0.000 0.962 295 G HN 0.678 nan 8.290 nan 0.000 0.586 296 I N 0.780 121.408 120.570 0.096 0.000 2.533 296 I HA 0.515 4.684 4.170 -0.003 0.000 0.290 296 I C 0.436 176.703 176.117 0.249 0.000 1.056 296 I CA -0.634 60.774 61.300 0.180 0.000 1.057 296 I CB 2.124 40.185 38.000 0.102 0.000 1.240 296 I HN 0.646 nan 8.210 nan 0.000 0.423 297 S N 4.441 120.246 115.700 0.175 0.000 2.565 297 S HA 0.125 4.593 4.470 -0.003 0.000 0.276 297 S C 0.962 175.648 174.600 0.144 0.000 1.326 297 S CA -0.513 57.791 58.200 0.172 0.000 1.045 297 S CB 0.787 64.099 63.200 0.186 0.000 0.918 297 S HN 0.637 nan 8.310 nan 0.000 0.505 298 M N 5.413 125.046 119.600 0.055 0.000 2.426 298 M HA -0.017 4.461 4.480 -0.003 0.000 0.261 298 M C 0.988 177.087 176.300 -0.335 0.000 1.068 298 M CA 1.537 56.685 55.300 -0.252 0.000 1.066 298 M CB -0.885 31.360 32.600 -0.592 0.000 1.399 298 M HN 0.824 nan 8.290 nan 0.000 0.449 299 F N -0.841 119.056 119.950 -0.088 0.000 2.113 299 F HA -0.153 4.373 4.527 -0.003 0.000 0.297 299 F C 1.919 177.666 175.800 -0.088 0.000 1.103 299 F CA 1.663 59.689 58.000 0.043 0.000 1.248 299 F CB -0.497 38.658 39.000 0.257 0.000 0.999 299 F HN -0.024 nan 8.300 nan 0.000 0.475 300 V N 0.152 120.104 119.914 0.064 0.000 2.233 300 V HA -0.335 3.783 4.120 -0.003 0.000 0.247 300 V C 2.394 178.352 176.094 -0.227 0.000 1.050 300 V CA 1.829 64.067 62.300 -0.104 0.000 1.010 300 V CB -0.917 30.870 31.823 -0.060 0.000 0.637 300 V HN 0.240 nan 8.190 nan 0.000 0.444 301 L N 0.498 121.631 121.223 -0.150 0.000 2.043 301 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 301 L C 2.612 179.340 176.870 -0.236 0.000 1.075 301 L CA 2.367 57.081 54.840 -0.211 0.000 0.752 301 L CB -1.432 40.632 42.059 0.008 0.000 0.891 301 L HN 0.333 nan 8.230 nan 0.000 0.432 302 A N -0.800 121.857 122.820 -0.271 0.000 1.883 302 A HA -0.291 4.027 4.320 -0.003 0.000 0.217 302 A C 2.467 179.885 177.584 -0.277 0.000 1.186 302 A CA 2.189 54.055 52.037 -0.285 0.000 0.624 302 A CB -0.499 18.233 19.000 -0.447 0.000 0.822 302 A HN 0.423 nan 8.150 nan 0.000 0.444 303 K N -0.395 119.788 120.400 -0.362 0.000 2.031 303 K HA 0.048 4.367 4.320 -0.003 0.000 0.205 303 K C 1.902 178.318 176.600 -0.307 0.000 1.049 303 K CA 1.015 57.124 56.287 -0.295 0.000 0.939 303 K CB -0.309 31.984 32.500 -0.344 0.000 0.717 303 K HN 0.433 nan 8.250 nan 0.000 0.438 304 L N 0.161 121.145 121.223 -0.398 0.000 2.042 304 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 304 L C 2.282 179.018 176.870 -0.223 0.000 1.076 304 L CA 1.302 55.885 54.840 -0.428 0.000 0.749 304 L CB -0.547 41.228 42.059 -0.474 0.000 0.893 304 L HN 0.253 nan 8.230 nan 0.000 0.432 305 Y N -0.450 119.820 120.300 -0.049 0.000 2.314 305 Y HA -0.146 4.402 4.550 -0.003 0.000 0.293 305 Y C 2.759 178.599 175.900 -0.100 0.000 1.129 305 Y CA 0.845 58.919 58.100 -0.045 0.000 1.201 305 Y CB -0.542 37.864 38.460 -0.090 0.000 0.999 305 Y HN 0.096 nan 8.280 nan 0.000 0.541 306 R N 0.305 120.797 120.500 -0.012 0.000 2.075 306 R HA -0.114 4.224 4.340 -0.003 0.000 0.232 306 R C 1.998 178.261 176.300 -0.062 0.000 1.126 306 R CA 1.149 57.203 56.100 -0.078 0.000 0.963 306 R CB -0.438 29.748 30.300 -0.190 0.000 0.858 306 R HN 0.329 nan 8.270 nan 0.000 0.435 307 L N 0.537 121.677 121.223 -0.139 0.000 2.046 307 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 307 L C 2.480 179.309 176.870 -0.068 0.000 1.077 307 L CA 1.258 55.961 54.840 -0.229 0.000 0.747 307 L CB -0.355 41.238 42.059 -0.777 0.000 0.896 307 L HN 0.276 nan 8.230 nan 0.000 0.432 308 I N -0.515 120.048 120.570 -0.012 0.000 2.286 308 I HA -0.187 3.982 4.170 -0.003 0.000 0.248 308 I C 1.478 177.698 176.117 0.172 0.000 1.115 308 I CA 1.393 62.825 61.300 0.220 0.000 1.392 308 I CB -0.296 37.864 38.000 0.268 0.000 1.065 308 I HN 0.527 nan 8.210 nan 0.000 0.418 309 G N 0.541 109.402 108.800 0.102 0.000 2.174 309 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.140 309 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.140 309 G C 0.086 175.011 174.900 0.042 0.000 1.031 309 G CA -0.730 44.413 45.100 0.072 0.000 0.728 309 G HN 0.064 nan 8.290 nan 0.000 0.496 310 I N 2.001 122.584 120.570 0.021 0.000 2.581 310 I HA 0.137 4.306 4.170 -0.003 0.000 0.285 310 I C 0.857 176.945 176.117 -0.049 0.000 1.129 310 I CA -0.036 61.238 61.300 -0.044 0.000 1.397 310 I CB 0.421 38.359 38.000 -0.103 0.000 1.399 310 I HN 0.067 nan 8.210 nan 0.000 0.537 311 D N 5.088 125.464 120.400 -0.040 0.000 2.224 311 D HA -0.065 4.574 4.640 -0.003 0.000 0.205 311 D C 0.393 176.686 176.300 -0.011 0.000 0.965 311 D CA 1.185 55.186 54.000 0.002 0.000 0.852 311 D CB 0.531 41.348 40.800 0.028 0.000 0.947 311 D HN 0.637 nan 8.370 nan 0.000 0.494 312 Q N -0.060 119.665 119.800 -0.126 0.000 2.315 312 Q HA 0.580 4.918 4.340 -0.003 0.000 0.273 312 Q C -1.488 174.298 176.000 -0.356 0.000 1.053 312 Q CA -0.632 55.057 55.803 -0.189 0.000 0.817 312 Q CB 3.093 31.678 28.738 -0.255 0.000 1.326 312 Q HN -0.071 nan 8.270 nan 0.000 0.423 313 L N 0.845 121.899 121.223 -0.281 0.000 2.445 313 L HA 0.432 4.770 4.340 -0.003 0.000 0.262 313 L C -1.372 175.372 176.870 -0.209 0.000 0.974 313 L CA -0.286 54.390 54.840 -0.273 0.000 0.822 313 L CB 2.028 43.959 42.059 -0.213 0.000 1.339 313 L HN 0.682 nan 8.230 nan 0.000 0.409 314 H N 3.699 122.564 119.070 -0.342 0.000 2.722 314 H HA 0.327 4.881 4.556 -0.003 0.000 0.328 314 H C 0.429 175.606 175.328 -0.252 0.000 1.067 314 H CA 0.423 56.318 56.048 -0.255 0.000 1.447 314 H CB 1.790 31.370 29.762 -0.304 0.000 1.469 314 H HN 0.647 nan 8.280 nan 0.000 0.544 315 V N 0.717 120.585 119.914 -0.076 0.000 3.219 315 V HA 0.527 4.645 4.120 -0.003 0.000 0.240 315 V C 0.931 177.062 176.094 0.062 0.000 1.222 315 V CA 0.647 62.922 62.300 -0.041 0.000 1.181 315 V CB 0.727 32.593 31.823 0.072 0.000 0.941 315 V HN 0.934 nan 8.190 nan 0.000 0.471 316 G N 0.594 109.426 108.800 0.052 0.000 2.356 316 G HA2 0.340 4.299 3.960 -0.003 0.000 0.288 316 G HA3 0.340 4.299 3.960 -0.003 0.000 0.288 316 G C -0.014 174.913 174.900 0.045 0.000 1.302 316 G CA 0.448 45.591 45.100 0.073 0.000 0.887 316 G HN 0.874 nan 8.290 nan 0.000 0.521 317 T N -2.558 112.020 114.554 0.039 0.000 3.182 317 T HA 0.589 4.937 4.350 -0.003 0.000 0.277 317 T C 1.341 176.045 174.700 0.008 0.000 1.013 317 T CA 1.447 63.556 62.100 0.015 0.000 0.900 317 T CB 0.480 69.353 68.868 0.007 0.000 1.098 317 T HN 2.621 nan 8.240 nan 0.000 0.543 318 A N 0.524 123.353 122.820 0.016 0.000 2.783 318 A HA 0.135 4.453 4.320 -0.003 0.000 0.292 318 A C 1.874 179.458 177.584 -0.000 0.000 1.495 318 A CA 1.064 53.102 52.037 0.002 0.000 0.787 318 A CB -2.247 16.749 19.000 -0.007 0.000 1.017 318 A HN 2.223 nan 8.150 nan 0.000 0.516 319 G N -3.012 105.794 108.800 0.009 0.000 2.179 319 G HA2 0.070 4.028 3.960 -0.003 0.000 0.260 319 G HA3 0.070 4.028 3.960 -0.003 0.000 0.260 319 G C 1.282 176.187 174.900 0.008 0.000 0.977 319 G CA 1.287 46.393 45.100 0.010 0.000 0.641 319 G HN 2.378 nan 8.290 nan 0.000 0.533 320 A N -0.115 122.705 122.820 -0.001 0.000 2.251 320 A HA 0.665 4.983 4.320 -0.003 0.000 0.209 320 A C 1.501 179.077 177.584 -0.014 0.000 1.187 320 A CA 1.718 53.748 52.037 -0.013 0.000 0.823 320 A CB -0.021 18.956 19.000 -0.037 0.000 0.846 320 A HN 1.724 nan 8.150 nan 0.000 0.486 321 G N -0.790 108.011 108.800 0.001 0.000 2.932 321 G HA2 0.428 4.386 3.960 -0.003 0.000 0.283 321 G HA3 0.428 4.386 3.960 -0.003 0.000 0.283 321 G C 0.574 175.488 174.900 0.024 0.000 1.336 321 G CA 0.031 45.135 45.100 0.007 0.000 1.056 321 G HN 0.212 nan 8.290 nan 0.000 0.522 322 K N -1.097 119.319 120.400 0.027 0.000 2.486 322 K HA 0.158 4.476 4.320 -0.003 0.000 0.194 322 K C 0.059 176.678 176.600 0.031 0.000 1.033 322 K CA 0.341 56.646 56.287 0.031 0.000 1.004 322 K CB -0.178 32.340 32.500 0.030 0.000 0.798 322 K HN 0.228 nan 8.250 nan 0.000 0.495 323 L N 2.331 123.576 121.223 0.036 0.000 2.317 323 L HA 0.251 4.590 4.340 -0.003 0.000 0.281 323 L C 0.233 177.130 176.870 0.045 0.000 1.024 323 L CA -1.041 53.823 54.840 0.040 0.000 0.810 323 L CB 1.650 43.742 42.059 0.055 0.000 1.240 323 L HN 0.105 nan 8.230 nan 0.000 0.427 324 E N 2.239 122.463 120.200 0.040 0.000 2.708 324 E HA 0.079 4.428 4.350 -0.003 0.000 0.260 324 E C -0.013 176.627 176.600 0.066 0.000 0.937 324 E CA 0.605 57.032 56.400 0.044 0.000 0.953 324 E CB 0.743 30.466 29.700 0.037 0.000 0.915 324 E HN 0.798 nan 8.360 nan 0.000 0.487 325 G N 2.427 111.261 108.800 0.056 0.000 3.288 325 G HA2 0.347 4.305 3.960 -0.003 0.000 0.285 325 G HA3 0.347 4.305 3.960 -0.003 0.000 0.285 325 G C -0.047 174.872 174.900 0.032 0.000 3.680 325 G CA -0.022 45.119 45.100 0.067 0.000 0.508 325 G HN 0.659 nan 8.290 nan 0.000 0.300 326 E N 1.359 121.565 120.200 0.011 0.000 2.461 326 E HA 0.294 4.642 4.350 -0.003 0.000 0.263 326 E C 1.360 177.941 176.600 -0.032 0.000 1.143 326 E CA 0.712 57.102 56.400 -0.017 0.000 0.994 326 E CB 0.637 30.313 29.700 -0.039 0.000 0.973 326 E HN 0.779 nan 8.360 nan 0.000 0.457 327 R N 0.119 120.599 120.500 -0.032 0.000 2.060 327 R HA -0.093 4.245 4.340 -0.003 0.000 0.225 327 R C 2.582 178.845 176.300 -0.061 0.000 1.155 327 R CA 2.275 58.354 56.100 -0.035 0.000 0.930 327 R CB -0.927 29.360 30.300 -0.022 0.000 0.829 327 R HN 0.841 nan 8.270 nan 0.000 0.433 328 D N 1.185 121.550 120.400 -0.058 0.000 2.154 328 D HA -0.212 4.426 4.640 -0.003 0.000 0.190 328 D C 1.956 178.175 176.300 -0.136 0.000 1.003 328 D CA 2.145 56.106 54.000 -0.066 0.000 0.849 328 D CB -0.653 40.123 40.800 -0.040 0.000 0.942 328 D HN 0.409 nan 8.370 nan 0.000 0.446 329 I N 0.612 121.061 120.570 -0.202 0.000 2.118 329 I HA -0.237 3.931 4.170 -0.003 0.000 0.241 329 I C 2.994 178.701 176.117 -0.684 0.000 1.070 329 I CA 2.033 63.070 61.300 -0.438 0.000 1.327 329 I CB -0.887 36.871 38.000 -0.404 0.000 1.034 329 I HN 0.245 nan 8.210 nan 0.000 0.405 330 T N 1.419 115.750 114.554 -0.371 0.000 2.699 330 T HA -0.227 4.122 4.350 -0.003 0.000 0.268 330 T C 1.855 176.478 174.700 -0.129 0.000 1.036 330 T CA 1.590 63.588 62.100 -0.171 0.000 1.147 330 T CB -0.440 68.423 68.868 -0.008 0.000 0.862 330 T HN 0.197 nan 8.240 nan 0.000 0.446 331 L N 1.389 122.542 121.223 -0.116 0.000 2.083 331 L HA 0.070 4.408 4.340 -0.003 0.000 0.209 331 L C 2.472 179.313 176.870 -0.049 0.000 1.083 331 L CA 1.994 56.802 54.840 -0.053 0.000 0.752 331 L CB -1.253 40.786 42.059 -0.033 0.000 0.899 331 L HN 0.274 nan 8.230 nan 0.000 0.433 332 G N -0.730 107.987 108.800 -0.139 0.000 2.480 332 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.216 332 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.216 332 G C 1.388 176.286 174.900 -0.003 0.000 1.200 332 G CA 1.039 46.096 45.100 -0.071 0.000 0.782 332 G HN 0.390 nan 8.290 nan 0.000 0.554 333 F N 0.949 120.899 119.950 0.001 0.000 2.120 333 F HA -0.115 4.410 4.527 -0.003 0.000 0.300 333 F C 2.941 178.654 175.800 -0.145 0.000 1.095 333 F CA 0.427 58.351 58.000 -0.126 0.000 1.249 333 F CB -1.299 37.644 39.000 -0.095 0.000 0.995 333 F HN -0.013 nan 8.300 nan 0.000 0.480 334 V N 0.400 120.368 119.914 0.090 0.000 2.287 334 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 334 V C 2.170 178.256 176.094 -0.014 0.000 1.053 334 V CA 2.241 64.555 62.300 0.024 0.000 1.027 334 V CB -0.636 31.201 31.823 0.025 0.000 0.646 334 V HN 0.236 nan 8.190 nan 0.000 0.447 335 D N -0.168 120.246 120.400 0.023 0.000 2.117 335 D HA -0.148 4.491 4.640 -0.003 0.000 0.197 335 D C 1.971 178.274 176.300 0.006 0.000 0.987 335 D CA 1.085 55.127 54.000 0.069 0.000 0.829 335 D CB -0.349 40.573 40.800 0.204 0.000 0.961 335 D HN 0.343 nan 8.370 nan 0.000 0.460 336 L N 0.455 121.595 121.223 -0.138 0.000 2.265 336 L HA -0.082 4.256 4.340 -0.003 0.000 0.215 336 L C 1.946 178.550 176.870 -0.442 0.000 1.117 336 L CA 1.233 55.825 54.840 -0.413 0.000 0.782 336 L CB -0.207 41.419 42.059 -0.720 0.000 0.914 336 L HN 0.012 nan 8.230 nan 0.000 0.441 337 L N -1.818 119.217 121.223 -0.314 0.000 2.408 337 L HA 0.076 4.414 4.340 -0.003 0.000 0.215 337 L C 2.191 178.870 176.870 -0.318 0.000 1.081 337 L CA 0.288 54.928 54.840 -0.333 0.000 0.840 337 L CB -0.104 41.833 42.059 -0.203 0.000 1.002 337 L HN 0.109 nan 8.230 nan 0.000 0.468 338 R N -0.446 119.916 120.500 -0.230 0.000 2.334 338 R HA 0.160 4.499 4.340 -0.003 0.000 0.212 338 R C -0.065 176.139 176.300 -0.160 0.000 0.897 338 R CA 0.013 55.998 56.100 -0.192 0.000 1.056 338 R CB 0.574 30.790 30.300 -0.140 0.000 1.046 338 R HN 0.289 nan 8.270 nan 0.000 0.513 339 E N 0.230 120.340 120.200 -0.151 0.000 2.204 339 E HA 0.083 4.432 4.350 -0.003 0.000 0.276 339 E C 0.387 176.971 176.600 -0.027 0.000 0.974 339 E CA -0.248 56.132 56.400 -0.035 0.000 0.815 339 E CB 1.786 31.545 29.700 0.098 0.000 1.119 339 E HN 0.010 nan 8.360 nan 0.000 0.393 340 S N 1.713 117.447 115.700 0.057 0.000 2.395 340 S HA -0.134 4.335 4.470 -0.003 0.000 0.225 340 S C 0.705 175.440 174.600 0.226 0.000 1.027 340 S CA 0.735 59.006 58.200 0.119 0.000 0.965 340 S CB -0.095 63.154 63.200 0.082 0.000 0.812 340 S HN 0.636 nan 8.310 nan 0.000 0.482 341 H N 0.090 119.237 119.070 0.128 0.000 2.786 341 H HA 0.400 4.954 4.556 -0.003 0.000 0.284 341 H C -1.506 173.927 175.328 0.175 0.000 1.104 341 H CA -1.150 54.969 56.048 0.119 0.000 1.339 341 H CB 0.416 30.191 29.762 0.021 0.000 1.427 341 H HN 0.378 nan 8.280 nan 0.000 0.497 342 Y N 4.369 124.856 120.300 0.311 0.000 2.393 342 Y HA 0.423 4.971 4.550 -0.003 0.000 0.338 342 Y C -0.948 175.122 175.900 0.284 0.000 1.029 342 Y CA -0.398 57.870 58.100 0.279 0.000 1.239 342 Y CB 0.073 38.728 38.460 0.325 0.000 1.170 342 Y HN 0.602 nan 8.280 nan 0.000 0.515 343 K N 7.461 127.596 120.400 -0.441 0.000 2.413 343 K HA 0.592 4.911 4.320 -0.003 0.000 0.257 343 K C -3.001 173.235 176.600 -0.606 0.000 0.946 343 K CA -1.943 54.091 56.287 -0.422 0.000 0.823 343 K CB 0.445 32.857 32.500 -0.147 0.000 1.109 343 K HN 0.563 nan 8.250 nan 0.000 0.427 344 P HA 0.233 nan 4.420 nan 0.000 0.285 344 P C -0.806 176.435 177.300 -0.097 0.000 1.282 344 P CA -0.338 62.632 63.100 -0.217 0.000 0.778 344 P CB 0.422 32.120 31.700 -0.002 0.000 1.222 345 D N -1.294 119.097 120.400 -0.014 0.000 2.192 345 D HA 0.286 4.924 4.640 -0.003 0.000 0.246 345 D C 1.378 177.665 176.300 -0.023 0.000 1.042 345 D CA -0.163 53.827 54.000 -0.016 0.000 0.847 345 D CB 0.804 41.609 40.800 0.008 0.000 1.186 345 D HN 0.411 nan 8.370 nan 0.000 0.461 346 E N 1.631 121.815 120.200 -0.027 0.000 2.172 346 E HA -0.359 3.990 4.350 -0.003 0.000 0.213 346 E C 1.454 178.030 176.600 -0.040 0.000 1.051 346 E CA 2.383 58.766 56.400 -0.028 0.000 0.860 346 E CB -1.580 28.108 29.700 -0.019 0.000 0.755 346 E HN 0.654 nan 8.360 nan 0.000 0.462 347 N N 0.920 119.600 118.700 -0.033 0.000 2.362 347 N HA 0.152 4.890 4.740 -0.003 0.000 0.204 347 N C 0.510 175.973 175.510 -0.080 0.000 1.166 347 N CA 0.634 53.656 53.050 -0.048 0.000 0.831 347 N CB 0.051 38.526 38.487 -0.021 0.000 1.008 347 N HN 0.452 nan 8.380 nan 0.000 0.472 348 D N 0.628 120.980 120.400 -0.080 0.000 2.412 348 D HA 0.168 4.806 4.640 -0.003 0.000 0.224 348 D C 1.014 177.161 176.300 -0.255 0.000 1.093 348 D CA -0.466 53.479 54.000 -0.093 0.000 0.850 348 D CB 1.506 42.333 40.800 0.045 0.000 1.046 348 D HN 0.183 nan 8.370 nan 0.000 0.507 349 V N 1.857 121.443 119.914 -0.547 0.000 3.514 349 V HA 0.258 4.376 4.120 -0.003 0.000 0.301 349 V C 0.634 176.250 176.094 -0.796 0.000 1.346 349 V CA 0.129 61.988 62.300 -0.735 0.000 1.156 349 V CB -1.022 30.189 31.823 -1.020 0.000 1.029 349 V HN 0.258 nan 8.190 nan 0.000 0.428 350 F N 0.416 120.121 119.950 -0.409 0.000 2.490 350 F HA 0.429 4.954 4.527 -0.003 0.000 0.280 350 F C 1.154 176.608 175.800 -0.578 0.000 1.030 350 F CA -0.187 57.456 58.000 -0.595 0.000 1.367 350 F CB -0.191 38.231 39.000 -0.962 0.000 1.131 350 F HN 0.273 nan 8.300 nan 0.000 0.632 351 H N 0.761 119.830 119.070 -0.001 0.000 2.476 351 H HA 0.537 5.091 4.556 -0.003 0.000 0.328 351 H C -0.480 174.966 175.328 0.196 0.000 1.073 351 H CA -0.639 55.434 56.048 0.041 0.000 1.229 351 H CB 1.190 30.929 29.762 -0.038 0.000 1.432 351 H HN -0.087 nan 8.280 nan 0.000 0.477 352 L N 1.803 123.247 121.223 0.368 0.000 2.399 352 L HA 0.200 4.539 4.340 -0.003 0.000 0.266 352 L C 0.899 178.001 176.870 0.387 0.000 1.114 352 L CA -0.548 54.460 54.840 0.279 0.000 0.804 352 L CB 0.974 43.157 42.059 0.208 0.000 1.146 352 L HN 0.661 nan 8.230 nan 0.000 0.451 353 E N 1.455 121.792 120.200 0.229 0.000 2.459 353 E HA -0.016 4.333 4.350 -0.003 0.000 0.264 353 E C -0.745 176.070 176.600 0.357 0.000 1.055 353 E CA 0.144 56.681 56.400 0.228 0.000 0.957 353 E CB 0.594 30.378 29.700 0.140 0.000 0.952 353 E HN 0.417 nan 8.360 nan 0.000 0.448 354 Q N 2.162 122.129 119.800 0.278 0.000 2.364 354 Q HA 0.225 4.563 4.340 -0.003 0.000 0.251 354 Q C -1.978 173.870 176.000 -0.254 0.000 0.927 354 Q CA -0.444 55.395 55.803 0.060 0.000 0.924 354 Q CB 1.050 29.784 28.738 -0.006 0.000 1.419 354 Q HN 0.363 nan 8.270 nan 0.000 0.427 355 K N 3.251 123.364 120.400 -0.478 0.000 2.143 355 K HA 0.409 4.727 4.320 -0.003 0.000 0.272 355 K C -0.298 175.929 176.600 -0.623 0.000 1.001 355 K CA -0.292 55.589 56.287 -0.677 0.000 0.915 355 K CB 0.762 32.658 32.500 -1.006 0.000 1.047 355 K HN 0.578 nan 8.250 nan 0.000 0.458 356 F N 0.988 120.777 119.950 -0.268 0.000 2.704 356 F HA 0.097 4.622 4.527 -0.003 0.000 0.304 356 F C 0.218 176.062 175.800 0.074 0.000 1.094 356 F CA -0.253 57.711 58.000 -0.061 0.000 1.275 356 F CB -0.076 38.891 39.000 -0.056 0.000 1.073 356 F HN 0.648 nan 8.300 nan 0.000 0.586 357 Y N -0.481 119.882 120.300 0.105 0.000 2.819 357 Y HA -0.516 4.033 4.550 -0.001 0.000 0.471 357 Y C 2.334 178.281 175.900 0.079 0.000 1.144 357 Y CA 1.504 59.644 58.100 0.067 0.000 2.720 357 Y CB -1.869 36.610 38.460 0.031 0.000 1.169 357 Y HN 0.034 nan 8.280 nan 0.000 0.619 358 S N 0.220 116.086 115.700 0.276 0.000 2.524 358 S HA 0.218 4.687 4.470 -0.003 0.000 0.216 358 S C 0.432 175.106 174.600 0.123 0.000 0.987 358 S CA 0.237 58.527 58.200 0.151 0.000 0.909 358 S CB 0.077 63.339 63.200 0.105 0.000 0.781 358 S HN 0.314 nan 8.310 nan 0.000 0.521 359 I N 3.877 124.551 120.570 0.173 0.000 2.872 359 I HA 0.026 4.195 4.170 -0.003 0.000 0.287 359 I C 0.899 177.044 176.117 0.047 0.000 1.197 359 I CA 0.355 61.738 61.300 0.139 0.000 1.390 359 I CB -0.838 37.310 38.000 0.247 0.000 1.400 359 I HN 0.311 nan 8.210 nan 0.000 0.544 360 K N 4.272 124.678 120.400 0.010 0.000 2.285 360 K HA 0.225 4.544 4.320 -0.003 0.000 0.255 360 K C 0.354 176.892 176.600 -0.104 0.000 1.000 360 K CA -0.250 56.016 56.287 -0.035 0.000 0.887 360 K CB 0.479 32.965 32.500 -0.023 0.000 0.997 360 K HN 0.735 nan 8.250 nan 0.000 0.510 361 A N 0.934 123.677 122.820 -0.128 0.000 2.331 361 A HA 0.480 4.798 4.320 -0.003 0.000 0.283 361 A C -0.374 177.111 177.584 -0.164 0.000 1.142 361 A CA -0.426 51.495 52.037 -0.193 0.000 0.812 361 A CB 0.695 19.573 19.000 -0.203 0.000 1.074 361 A HN 0.684 nan 8.150 nan 0.000 0.497 362 A N 1.707 124.419 122.820 -0.181 0.000 2.327 362 A HA 0.582 4.901 4.320 -0.003 0.000 0.283 362 A C -0.567 176.979 177.584 -0.064 0.000 1.127 362 A CA -0.327 51.645 52.037 -0.108 0.000 0.810 362 A CB 0.004 18.927 19.000 -0.129 0.000 1.066 362 A HN 0.775 nan 8.150 nan 0.000 0.492 363 F N 3.993 123.877 119.950 -0.110 0.000 2.405 363 F HA 0.377 4.902 4.527 -0.003 0.000 0.358 363 F C -2.095 173.632 175.800 -0.121 0.000 1.151 363 F CA -2.644 55.300 58.000 -0.094 0.000 1.161 363 F CB 0.742 39.700 39.000 -0.070 0.000 1.245 363 F HN 0.283 nan 8.300 nan 0.000 0.545 364 P HA 0.072 nan 4.420 nan 0.000 0.265 364 P C -0.769 176.547 177.300 0.028 0.000 1.193 364 P CA 0.235 63.379 63.100 0.073 0.000 0.765 364 P CB 0.533 32.274 31.700 0.068 0.000 0.823 365 T N 2.006 116.486 114.554 -0.123 0.000 2.786 365 T HA 0.346 4.694 4.350 -0.003 0.000 0.283 365 T C -0.244 174.321 174.700 -0.225 0.000 0.992 365 T CA -0.368 61.593 62.100 -0.232 0.000 0.954 365 T CB 0.662 69.247 68.868 -0.471 0.000 0.934 365 T HN 0.123 nan 8.240 nan 0.000 0.440 366 S N 2.623 118.252 115.700 -0.118 0.000 2.429 366 S HA 0.706 5.174 4.470 -0.003 0.000 0.302 366 S C -0.495 174.079 174.600 -0.042 0.000 1.115 366 S CA -0.472 57.691 58.200 -0.061 0.000 1.095 366 S CB 0.497 63.686 63.200 -0.019 0.000 0.987 366 S HN 0.736 nan 8.310 nan 0.000 0.474 367 S N 3.240 118.939 115.700 -0.002 0.000 2.537 367 S HA 0.786 5.254 4.470 -0.003 0.000 0.271 367 S C -0.636 174.016 174.600 0.088 0.000 1.148 367 S CA 0.272 58.510 58.200 0.063 0.000 0.868 367 S CB 1.173 64.459 63.200 0.143 0.000 1.115 367 S HN 1.831 nan 8.310 nan 0.000 0.461 368 G N 1.409 110.251 108.800 0.070 0.000 3.071 368 G HA2 0.454 4.412 3.960 -0.003 0.000 0.620 368 G HA3 0.454 4.412 3.960 -0.003 0.000 0.620 368 G C 0.826 175.738 174.900 0.020 0.000 1.204 368 G CA 0.293 45.428 45.100 0.059 0.000 1.200 368 G HN 2.192 nan 8.290 nan 0.000 0.530 369 G N 0.053 108.856 108.800 0.005 0.000 2.305 369 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.287 369 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.287 369 G C 0.476 175.350 174.900 -0.043 0.000 1.036 369 G CA 0.816 45.907 45.100 -0.015 0.000 0.887 369 G HN 1.432 nan 8.290 nan 0.000 0.505 370 L N 0.111 121.285 121.223 -0.081 0.000 2.322 370 L HA 0.778 5.117 4.340 -0.003 0.000 0.279 370 L C 0.657 177.400 176.870 -0.211 0.000 1.036 370 L CA -1.111 53.634 54.840 -0.159 0.000 0.807 370 L CB 1.393 43.384 42.059 -0.113 0.000 1.226 370 L HN 0.596 nan 8.230 nan 0.000 0.433 371 H N 0.339 119.248 119.070 -0.268 0.000 2.960 371 H HA 0.416 4.971 4.556 -0.003 0.000 0.338 371 H C -2.610 172.610 175.328 -0.180 0.000 1.261 371 H CA -2.135 53.687 56.048 -0.377 0.000 1.136 371 H CB 0.633 29.959 29.762 -0.727 0.000 1.875 371 H HN 0.138 nan 8.280 nan 0.000 0.550 372 P HA 0.000 nan 4.420 nan 0.000 0.229 372 P C 0.867 178.198 177.300 0.053 0.000 1.150 372 P CA 1.952 65.068 63.100 0.027 0.000 0.765 372 P CB 0.017 31.794 31.700 0.127 0.000 0.783 373 G N -0.703 108.181 108.800 0.139 0.000 3.519 373 G HA2 0.004 3.963 3.960 -0.003 0.000 0.269 373 G HA3 0.004 3.963 3.960 -0.003 0.000 0.269 373 G C 0.601 175.471 174.900 -0.050 0.000 1.028 373 G CA -0.096 45.057 45.100 0.088 0.000 0.809 373 G HN 0.304 nan 8.290 nan 0.000 0.521 374 N N 0.204 118.643 118.700 -0.434 0.000 2.081 374 N HA 0.002 4.740 4.740 -0.003 0.000 0.230 374 N C 1.508 176.890 175.510 -0.215 0.000 1.351 374 N CA 0.125 52.982 53.050 -0.322 0.000 0.840 374 N CB -0.543 37.632 38.487 -0.521 0.000 1.189 374 N HN 0.409 nan 8.380 nan 0.000 0.503 375 I N -1.713 118.743 120.570 -0.190 0.000 2.480 375 I HA -0.010 4.159 4.170 -0.003 0.000 0.251 375 I C 2.387 178.461 176.117 -0.071 0.000 1.124 375 I CA 0.863 62.090 61.300 -0.122 0.000 1.444 375 I CB -0.431 37.495 38.000 -0.123 0.000 1.098 375 I HN -0.025 nan 8.210 nan 0.000 0.428 376 Q N 3.218 122.987 119.800 -0.052 0.000 2.105 376 Q HA -0.217 4.122 4.340 -0.003 0.000 0.217 376 Q C -0.570 175.412 176.000 -0.029 0.000 1.029 376 Q CA 3.307 59.092 55.803 -0.029 0.000 0.899 376 Q CB -2.253 26.485 28.738 0.000 0.000 1.000 376 Q HN 0.360 nan 8.270 nan 0.000 0.414 377 P HA -0.083 nan 4.420 nan 0.000 0.222 377 P C 1.091 178.376 177.300 -0.024 0.000 1.147 377 P CA 1.249 64.335 63.100 -0.024 0.000 0.790 377 P CB 0.027 31.714 31.700 -0.023 0.000 0.780 378 V N -0.501 119.394 119.914 -0.031 0.000 2.331 378 V HA -0.122 3.996 4.120 -0.003 0.000 0.242 378 V C 2.278 178.363 176.094 -0.015 0.000 1.034 378 V CA 1.255 63.540 62.300 -0.024 0.000 1.027 378 V CB -0.948 30.856 31.823 -0.032 0.000 0.667 378 V HN 0.020 nan 8.190 nan 0.000 0.457 379 I N 0.857 121.415 120.570 -0.020 0.000 2.567 379 I HA -0.191 3.978 4.170 -0.003 0.000 0.257 379 I C 2.766 178.877 176.117 -0.009 0.000 1.184 379 I CA 1.584 62.877 61.300 -0.012 0.000 1.451 379 I CB -0.641 37.345 38.000 -0.022 0.000 1.089 379 I HN 0.528 nan 8.210 nan 0.000 0.441 380 E N 1.091 121.283 120.200 -0.013 0.000 2.102 380 E HA 0.116 4.464 4.350 -0.003 0.000 0.190 380 E C 2.243 178.839 176.600 -0.008 0.000 0.971 380 E CA 0.902 57.296 56.400 -0.011 0.000 0.821 380 E CB -0.467 29.224 29.700 -0.014 0.000 0.777 380 E HN 0.537 nan 8.360 nan 0.000 0.460 381 A N -0.914 121.901 122.820 -0.008 0.000 2.208 381 A HA 0.421 4.739 4.320 -0.003 0.000 0.209 381 A C 1.677 179.259 177.584 -0.003 0.000 1.161 381 A CA 0.980 53.012 52.037 -0.007 0.000 0.782 381 A CB 0.218 19.212 19.000 -0.011 0.000 0.816 381 A HN 0.344 nan 8.150 nan 0.000 0.477 382 L N -2.494 118.730 121.223 0.002 0.000 3.174 382 L HA 0.412 4.751 4.340 -0.003 0.000 0.283 382 L C 1.029 177.909 176.870 0.016 0.000 1.187 382 L CA 0.912 55.758 54.840 0.010 0.000 1.018 382 L CB -0.137 41.932 42.059 0.016 0.000 1.433 382 L HN 0.547 nan 8.230 nan 0.000 0.593 383 G N 0.096 108.903 108.800 0.012 0.000 2.796 383 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.571 383 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.571 383 G C 0.650 175.567 174.900 0.029 0.000 1.370 383 G CA 0.078 45.187 45.100 0.015 0.000 0.856 383 G HN 0.211 nan 8.290 nan 0.000 0.538 384 T N -2.934 111.639 114.554 0.032 0.000 3.100 384 T HA 0.230 4.578 4.350 -0.003 0.000 0.253 384 T C 0.660 175.423 174.700 0.105 0.000 1.118 384 T CA 1.309 63.441 62.100 0.053 0.000 1.058 384 T CB 0.245 69.136 68.868 0.038 0.000 0.953 384 T HN 0.419 nan 8.240 nan 0.000 0.515 385 D N 2.596 123.050 120.400 0.091 0.000 2.619 385 D HA 0.425 5.063 4.640 -0.003 0.000 0.224 385 D C 0.038 176.519 176.300 0.302 0.000 1.133 385 D CA -0.234 53.841 54.000 0.125 0.000 1.017 385 D CB -0.266 40.491 40.800 -0.072 0.000 1.077 385 D HN 0.717 nan 8.370 nan 0.000 0.503 386 I N -3.036 117.820 120.570 0.476 0.000 3.093 386 I HA 0.510 4.678 4.170 -0.003 0.000 0.308 386 I C -1.120 175.043 176.117 0.077 0.000 1.303 386 I CA -1.251 60.257 61.300 0.345 0.000 0.975 386 I CB 1.974 40.057 38.000 0.138 0.000 1.286 386 I HN -0.354 nan 8.210 nan 0.000 0.459 387 V N 3.850 123.698 119.914 -0.109 0.000 2.370 387 V HA 0.461 4.579 4.120 -0.003 0.000 0.283 387 V C -0.076 176.011 176.094 -0.011 0.000 1.023 387 V CA -0.410 61.784 62.300 -0.176 0.000 0.857 387 V CB 1.400 33.034 31.823 -0.315 0.000 0.985 387 V HN 0.445 nan 8.190 nan 0.000 0.443 388 L N 4.891 126.161 121.223 0.079 0.000 2.282 388 L HA 0.571 4.909 4.340 -0.003 0.000 0.288 388 L C -0.023 176.953 176.870 0.175 0.000 1.033 388 L CA -0.206 54.696 54.840 0.104 0.000 0.807 388 L CB 1.370 43.487 42.059 0.097 0.000 1.209 388 L HN 0.512 nan 8.230 nan 0.000 0.423 389 Q N 4.481 124.358 119.800 0.129 0.000 2.363 389 Q HA 0.389 4.727 4.340 -0.003 0.000 0.265 389 Q C -1.718 174.333 176.000 0.086 0.000 1.032 389 Q CA -0.732 55.144 55.803 0.122 0.000 0.746 389 Q CB 1.732 30.584 28.738 0.190 0.000 1.237 389 Q HN 0.437 nan 8.270 nan 0.000 0.475 390 L N 3.972 125.252 121.223 0.096 0.000 2.324 390 L HA 0.472 4.811 4.340 -0.003 0.000 0.274 390 L C 1.029 177.916 176.870 0.027 0.000 1.012 390 L CA -0.063 54.810 54.840 0.055 0.000 0.859 390 L CB 1.571 43.663 42.059 0.055 0.000 1.224 390 L HN 0.743 nan 8.230 nan 0.000 0.429 391 G N 1.783 110.586 108.800 0.006 0.000 2.658 391 G HA2 0.023 3.982 3.960 -0.003 0.000 0.217 391 G HA3 0.023 3.982 3.960 -0.003 0.000 0.217 391 G C 1.325 176.221 174.900 -0.007 0.000 1.319 391 G CA 0.606 45.706 45.100 -0.000 0.000 0.885 391 G HN 0.694 nan 8.290 nan 0.000 0.553 392 G N 0.723 109.514 108.800 -0.015 0.000 2.469 392 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.220 392 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.220 392 G C 1.712 176.559 174.900 -0.088 0.000 1.136 392 G CA 1.437 46.529 45.100 -0.013 0.000 0.759 392 G HN 0.740 nan 8.290 nan 0.000 0.562 393 G N -0.884 107.774 108.800 -0.236 0.000 2.625 393 G HA2 0.114 4.073 3.960 -0.003 0.000 0.214 393 G HA3 0.114 4.073 3.960 -0.003 0.000 0.214 393 G C 1.465 176.253 174.900 -0.188 0.000 1.132 393 G CA 1.610 46.406 45.100 -0.506 0.000 0.782 393 G HN 0.434 nan 8.290 nan 0.000 0.538 394 T N -0.705 113.857 114.554 0.013 0.000 3.058 394 T HA 0.179 4.528 4.350 -0.003 0.000 0.247 394 T C 2.441 177.236 174.700 0.157 0.000 0.987 394 T CA 0.596 62.768 62.100 0.119 0.000 1.062 394 T CB -0.162 68.775 68.868 0.114 0.000 1.048 394 T HN 0.214 nan 8.240 nan 0.000 0.468 395 L N 1.043 122.331 121.223 0.109 0.000 2.554 395 L HA 0.644 4.983 4.340 -0.003 0.000 0.226 395 L C 2.255 179.225 176.870 0.167 0.000 1.137 395 L CA 1.344 56.241 54.840 0.096 0.000 0.863 395 L CB -1.485 40.592 42.059 0.029 0.000 0.985 395 L HN 0.480 nan 8.230 nan 0.000 0.451 396 G N -2.769 106.209 108.800 0.297 0.000 3.088 396 G HA2 0.107 4.065 3.960 -0.003 0.000 0.217 396 G HA3 0.107 4.065 3.960 -0.003 0.000 0.217 396 G C 0.657 175.785 174.900 0.380 0.000 1.159 396 G CA -0.068 45.275 45.100 0.405 0.000 0.760 396 G HN 0.708 nan 8.290 nan 0.000 0.550 397 H N 1.556 120.802 119.070 0.295 0.000 2.929 397 H HA 0.088 4.643 4.556 -0.003 0.000 0.317 397 H C -1.377 173.926 175.328 -0.042 0.000 1.031 397 H CA -1.177 54.922 56.048 0.084 0.000 1.466 397 H CB 1.896 31.741 29.762 0.140 0.000 1.482 397 H HN -0.041 nan 8.280 nan 0.000 0.561 398 P HA -0.158 nan 4.420 nan 0.000 0.216 398 P C 0.650 177.946 177.300 -0.006 0.000 1.154 398 P CA 1.337 64.300 63.100 -0.228 0.000 0.865 398 P CB 0.329 31.808 31.700 -0.370 0.000 0.789 399 D N -1.269 119.265 120.400 0.224 0.000 2.363 399 D HA 0.208 4.846 4.640 -0.003 0.000 0.226 399 D C 1.212 177.614 176.300 0.171 0.000 1.020 399 D CA 0.993 55.135 54.000 0.237 0.000 0.892 399 D CB -0.322 40.656 40.800 0.297 0.000 0.900 399 D HN 0.176 nan 8.370 nan 0.000 0.531 400 G N 0.647 109.567 108.800 0.200 0.000 2.662 400 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.686 400 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.686 400 G C -2.151 172.783 174.900 0.056 0.000 1.271 400 G CA -0.781 44.374 45.100 0.093 0.000 0.816 400 G HN -0.145 nan 8.290 nan 0.000 0.608 401 P HA -0.188 nan 4.420 nan 0.000 0.214 401 P C 2.451 179.720 177.300 -0.051 0.000 1.172 401 P CA 3.444 66.542 63.100 -0.004 0.000 0.925 401 P CB -0.162 31.517 31.700 -0.035 0.000 0.793 402 A N -0.260 122.521 122.820 -0.065 0.000 1.915 402 A HA -0.305 4.014 4.320 -0.003 0.000 0.220 402 A C 2.382 179.892 177.584 -0.123 0.000 1.198 402 A CA 3.144 55.129 52.037 -0.087 0.000 0.647 402 A CB -1.793 17.164 19.000 -0.071 0.000 0.825 402 A HN 0.262 nan 8.150 nan 0.000 0.456 403 A N -1.003 121.714 122.820 -0.170 0.000 1.933 403 A HA 0.151 4.469 4.320 -0.003 0.000 0.218 403 A C 2.439 179.697 177.584 -0.545 0.000 1.175 403 A CA 1.945 53.775 52.037 -0.345 0.000 0.628 403 A CB -1.360 17.408 19.000 -0.386 0.000 0.814 403 A HN 0.875 nan 8.150 nan 0.000 0.444 404 G N -0.595 107.961 108.800 -0.406 0.000 2.422 404 G HA2 0.039 3.997 3.960 -0.003 0.000 0.218 404 G HA3 0.039 3.997 3.960 -0.003 0.000 0.218 404 G C 1.690 176.552 174.900 -0.063 0.000 1.146 404 G CA 1.366 46.368 45.100 -0.163 0.000 0.769 404 G HN 0.747 nan 8.290 nan 0.000 0.547 405 A N 1.059 123.854 122.820 -0.042 0.000 1.855 405 A HA 0.019 4.337 4.320 -0.003 0.000 0.215 405 A C 2.425 179.987 177.584 -0.037 0.000 1.191 405 A CA 1.502 53.564 52.037 0.042 0.000 0.613 405 A CB -0.414 18.601 19.000 0.024 0.000 0.829 405 A HN 0.323 nan 8.150 nan 0.000 0.442 406 R N -0.384 120.069 120.500 -0.078 0.000 2.127 406 R HA -0.114 4.224 4.340 -0.003 0.000 0.238 406 R C 2.416 178.662 176.300 -0.089 0.000 1.134 406 R CA 1.104 57.158 56.100 -0.077 0.000 0.975 406 R CB -0.494 29.763 30.300 -0.071 0.000 0.865 406 R HN 0.541 nan 8.270 nan 0.000 0.447 407 A N 0.842 123.599 122.820 -0.105 0.000 1.845 407 A HA -0.126 4.193 4.320 -0.003 0.000 0.215 407 A C 2.384 179.911 177.584 -0.095 0.000 1.195 407 A CA 1.534 53.542 52.037 -0.048 0.000 0.616 407 A CB -0.721 18.294 19.000 0.024 0.000 0.832 407 A HN 0.103 nan 8.150 nan 0.000 0.443 408 V N 0.452 120.251 119.914 -0.191 0.000 2.332 408 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 408 V C 2.668 178.531 176.094 -0.385 0.000 1.055 408 V CA 2.135 64.209 62.300 -0.378 0.000 1.038 408 V CB -0.911 30.424 31.823 -0.814 0.000 0.651 408 V HN 0.435 nan 8.190 nan 0.000 0.450 409 R N -0.172 120.132 120.500 -0.326 0.000 2.189 409 R HA -0.098 4.241 4.340 -0.003 0.000 0.223 409 R C 2.227 178.424 176.300 -0.171 0.000 1.092 409 R CA 1.048 57.023 56.100 -0.208 0.000 0.989 409 R CB -0.469 29.769 30.300 -0.103 0.000 0.876 409 R HN 0.659 nan 8.270 nan 0.000 0.457 410 Q N -0.177 119.530 119.800 -0.154 0.000 2.020 410 Q HA -0.005 4.334 4.340 -0.003 0.000 0.198 410 Q C 2.202 178.054 176.000 -0.246 0.000 0.974 410 Q CA 1.463 57.174 55.803 -0.153 0.000 0.829 410 Q CB -0.178 28.522 28.738 -0.063 0.000 0.894 410 Q HN 0.298 nan 8.270 nan 0.000 0.433 411 A N 1.328 124.042 122.820 -0.177 0.000 1.873 411 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 411 A C 2.078 179.515 177.584 -0.246 0.000 1.193 411 A CA 1.490 53.414 52.037 -0.188 0.000 0.629 411 A CB -0.957 17.976 19.000 -0.111 0.000 0.826 411 A HN 0.341 nan 8.150 nan 0.000 0.447 412 I N -0.065 120.376 120.570 -0.216 0.000 2.145 412 I HA -0.336 3.832 4.170 -0.003 0.000 0.244 412 I C 1.946 177.941 176.117 -0.204 0.000 1.075 412 I CA 1.924 63.115 61.300 -0.182 0.000 1.332 412 I CB -0.642 37.265 38.000 -0.155 0.000 1.033 412 I HN 0.290 nan 8.210 nan 0.000 0.410 413 D N 0.775 121.024 120.400 -0.252 0.000 2.182 413 D HA -0.144 4.495 4.640 -0.003 0.000 0.201 413 D C 2.160 178.187 176.300 -0.454 0.000 0.986 413 D CA 1.451 55.282 54.000 -0.281 0.000 0.847 413 D CB -0.153 40.499 40.800 -0.247 0.000 0.942 413 D HN 0.410 nan 8.370 nan 0.000 0.467 414 A N 0.595 123.006 122.820 -0.681 0.000 1.841 414 A HA -0.087 4.231 4.320 -0.003 0.000 0.214 414 A C 2.286 179.684 177.584 -0.309 0.000 1.195 414 A CA 0.783 52.377 52.037 -0.738 0.000 0.611 414 A CB -0.698 17.883 19.000 -0.698 0.000 0.835 414 A HN 0.194 nan 8.150 nan 0.000 0.443 415 I N -0.296 120.144 120.570 -0.216 0.000 2.567 415 I HA -0.227 3.941 4.170 -0.003 0.000 0.257 415 I C 2.191 178.251 176.117 -0.095 0.000 1.184 415 I CA 0.825 62.053 61.300 -0.119 0.000 1.451 415 I CB -0.290 37.655 38.000 -0.092 0.000 1.089 415 I HN 0.301 nan 8.210 nan 0.000 0.441 416 M N -0.361 119.170 119.600 -0.115 0.000 2.388 416 M HA -0.082 4.396 4.480 -0.003 0.000 0.265 416 M C 1.787 178.052 176.300 -0.059 0.000 1.088 416 M CA 1.427 56.682 55.300 -0.074 0.000 1.134 416 M CB -0.575 31.982 32.600 -0.072 0.000 1.384 416 M HN 0.321 nan 8.290 nan 0.000 0.447 417 Q N -0.889 118.862 119.800 -0.081 0.000 2.319 417 Q HA 0.246 4.584 4.340 -0.003 0.000 0.202 417 Q C 1.307 177.297 176.000 -0.018 0.000 0.896 417 Q CA 0.458 56.238 55.803 -0.037 0.000 0.942 417 Q CB 0.652 29.377 28.738 -0.022 0.000 1.083 417 Q HN 0.665 nan 8.270 nan 0.000 0.510 418 G N 1.746 110.525 108.800 -0.034 0.000 2.320 418 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.242 418 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.242 418 G C 0.390 175.291 174.900 0.002 0.000 1.033 418 G CA -0.005 45.087 45.100 -0.013 0.000 0.620 418 G HN 0.363 nan 8.290 nan 0.000 0.517 419 I N 3.696 124.278 120.570 0.020 0.000 2.845 419 I HA 0.111 4.279 4.170 -0.003 0.000 0.290 419 I C -1.503 174.656 176.117 0.069 0.000 1.202 419 I CA -1.127 60.223 61.300 0.082 0.000 1.406 419 I CB 0.200 38.327 38.000 0.211 0.000 1.383 419 I HN 0.015 nan 8.210 nan 0.000 0.549 420 P HA -0.079 nan 4.420 nan 0.000 0.266 420 P C 1.118 178.496 177.300 0.130 0.000 1.193 420 P CA 0.117 63.263 63.100 0.076 0.000 0.770 420 P CB 0.534 32.275 31.700 0.068 0.000 0.836 421 L N 2.923 124.224 121.223 0.130 0.000 1.970 421 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 421 L C 1.974 178.972 176.870 0.213 0.000 1.071 421 L CA 2.692 57.640 54.840 0.181 0.000 0.751 421 L CB -2.216 39.974 42.059 0.218 0.000 0.889 421 L HN 0.319 nan 8.230 nan 0.000 0.432 422 D N -0.289 120.233 120.400 0.203 0.000 2.182 422 D HA -0.031 4.608 4.640 -0.003 0.000 0.201 422 D C 2.305 178.685 176.300 0.134 0.000 0.986 422 D CA 1.750 55.852 54.000 0.170 0.000 0.847 422 D CB -0.259 40.637 40.800 0.160 0.000 0.942 422 D HN 0.769 nan 8.370 nan 0.000 0.467 423 E N -0.108 120.175 120.200 0.138 0.000 2.112 423 E HA -0.121 4.228 4.350 -0.003 0.000 0.190 423 E C 1.896 178.585 176.600 0.149 0.000 0.979 423 E CA 0.549 57.019 56.400 0.118 0.000 0.814 423 E CB -1.149 28.614 29.700 0.106 0.000 0.762 423 E HN 0.486 nan 8.360 nan 0.000 0.460 424 Y N 0.751 121.105 120.300 0.090 0.000 2.314 424 Y HA 0.165 4.713 4.550 -0.003 0.000 0.293 424 Y C 2.741 178.768 175.900 0.211 0.000 1.129 424 Y CA 1.289 59.474 58.100 0.142 0.000 1.201 424 Y CB -0.269 38.258 38.460 0.111 0.000 0.999 424 Y HN 0.297 nan 8.280 nan 0.000 0.541 425 A N 0.708 123.680 122.820 0.253 0.000 1.978 425 A HA -0.227 4.092 4.320 -0.003 0.000 0.220 425 A C 2.266 179.877 177.584 0.044 0.000 1.170 425 A CA 2.295 54.438 52.037 0.177 0.000 0.636 425 A CB -1.297 17.790 19.000 0.146 0.000 0.810 425 A HN 0.447 nan 8.150 nan 0.000 0.448 426 K N -0.913 119.490 120.400 0.005 0.000 2.362 426 K HA -0.114 4.205 4.320 -0.003 0.000 0.202 426 K C 1.527 178.043 176.600 -0.141 0.000 1.045 426 K CA 2.235 58.493 56.287 -0.049 0.000 0.936 426 K CB -1.308 31.170 32.500 -0.036 0.000 0.747 426 K HN 0.551 nan 8.250 nan 0.000 0.467 427 T N -0.772 113.618 114.554 -0.272 0.000 3.040 427 T HA 0.209 4.557 4.350 -0.003 0.000 0.266 427 T C -0.637 173.588 174.700 -0.792 0.000 1.005 427 T CA -0.203 61.577 62.100 -0.534 0.000 0.906 427 T CB 0.016 68.454 68.868 -0.716 0.000 1.082 427 T HN 0.729 nan 8.240 nan 0.000 0.531 428 H N 0.106 119.091 119.070 -0.142 0.000 3.078 428 H HA 0.521 5.076 4.556 -0.003 0.000 0.319 428 H C 0.997 176.320 175.328 -0.009 0.000 0.995 428 H CA -0.497 55.509 56.048 -0.069 0.000 1.417 428 H CB 1.101 30.841 29.762 -0.037 0.000 1.598 428 H HN 0.013 nan 8.280 nan 0.000 0.515 429 K N 2.380 122.824 120.400 0.073 0.000 2.009 429 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 429 K C 1.694 178.359 176.600 0.108 0.000 1.049 429 K CA 2.156 58.479 56.287 0.061 0.000 0.929 429 K CB -0.542 31.977 32.500 0.033 0.000 0.714 429 K HN 0.668 nan 8.250 nan 0.000 0.440 430 E N 0.323 120.589 120.200 0.110 0.000 2.065 430 E HA -0.197 4.152 4.350 -0.003 0.000 0.201 430 E C 2.006 178.733 176.600 0.211 0.000 1.016 430 E CA 1.496 57.967 56.400 0.119 0.000 0.818 430 E CB -0.414 29.280 29.700 -0.011 0.000 0.749 430 E HN 0.434 nan 8.360 nan 0.000 0.453 431 L N 0.524 121.847 121.223 0.167 0.000 2.017 431 L HA -0.099 4.240 4.340 -0.003 0.000 0.208 431 L C 2.098 179.057 176.870 0.149 0.000 1.073 431 L CA 2.240 57.183 54.840 0.171 0.000 0.745 431 L CB -1.059 41.117 42.059 0.195 0.000 0.894 431 L HN 0.122 nan 8.230 nan 0.000 0.432 432 A N -0.101 122.792 122.820 0.122 0.000 1.873 432 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 432 A C 2.675 180.268 177.584 0.015 0.000 1.193 432 A CA 3.198 55.273 52.037 0.064 0.000 0.629 432 A CB -1.170 17.856 19.000 0.042 0.000 0.826 432 A HN 0.523 nan 8.150 nan 0.000 0.447 433 R N -0.830 119.682 120.500 0.021 0.000 2.096 433 R HA 0.010 4.348 4.340 -0.003 0.000 0.240 433 R C 2.608 178.761 176.300 -0.245 0.000 1.139 433 R CA 2.614 58.647 56.100 -0.112 0.000 0.952 433 R CB -1.804 28.437 30.300 -0.098 0.000 0.854 433 R HN 1.062 nan 8.270 nan 0.000 0.436 434 A N 0.976 123.753 122.820 -0.071 0.000 1.865 434 A HA -0.024 4.294 4.320 -0.003 0.000 0.217 434 A C 2.548 180.107 177.584 -0.042 0.000 1.191 434 A CA 1.569 53.587 52.037 -0.031 0.000 0.623 434 A CB -0.471 18.759 19.000 0.384 0.000 0.826 434 A HN 0.484 nan 8.150 nan 0.000 0.444 435 L N -0.684 120.546 121.223 0.013 0.000 2.081 435 L HA -0.265 4.074 4.340 -0.003 0.000 0.212 435 L C 2.695 179.498 176.870 -0.111 0.000 1.080 435 L CA 1.952 56.764 54.840 -0.047 0.000 0.754 435 L CB -0.561 41.475 42.059 -0.038 0.000 0.893 435 L HN 0.654 nan 8.230 nan 0.000 0.433 436 E N 0.720 120.833 120.200 -0.146 0.000 2.058 436 E HA -0.306 4.043 4.350 -0.003 0.000 0.194 436 E C 2.246 178.689 176.600 -0.261 0.000 0.997 436 E CA 1.710 58.006 56.400 -0.174 0.000 0.801 436 E CB 0.047 29.640 29.700 -0.177 0.000 0.746 436 E HN 0.358 nan 8.360 nan 0.000 0.450 437 K N -0.602 119.523 120.400 -0.460 0.000 2.031 437 K HA -0.121 4.198 4.320 -0.003 0.000 0.205 437 K C 1.789 178.041 176.600 -0.579 0.000 1.049 437 K CA 1.570 57.454 56.287 -0.671 0.000 0.939 437 K CB -0.050 31.726 32.500 -1.206 0.000 0.717 437 K HN 0.283 nan 8.250 nan 0.000 0.438 438 W N 0.013 121.160 121.300 -0.256 0.000 2.842 438 W HA 0.267 4.925 4.660 -0.002 0.000 0.267 438 W C 1.391 177.737 176.519 -0.287 0.000 1.219 438 W CA 0.582 57.694 57.345 -0.389 0.000 1.458 438 W CB -0.479 28.464 29.460 -0.862 0.000 1.006 438 W HN 0.501 nan 8.180 nan 0.000 0.603 439 G N 1.633 110.412 108.800 -0.035 0.000 2.601 439 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.306 439 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.306 439 G C 0.450 175.242 174.900 -0.180 0.000 1.172 439 G CA 1.142 46.191 45.100 -0.084 0.000 0.966 439 G HN 0.465 nan 8.290 nan 0.000 0.542 440 H N -0.556 118.658 119.070 0.240 0.000 2.865 440 H HA 0.428 4.982 4.556 -0.003 0.000 0.247 440 H C 0.905 176.386 175.328 0.254 0.000 1.181 440 H CA 0.346 56.559 56.048 0.275 0.000 0.975 440 H CB 0.136 29.981 29.762 0.137 0.000 1.899 440 H HN 0.515 nan 8.280 nan 0.000 0.651 441 V N 2.173 122.291 119.914 0.341 0.000 3.139 441 V HA 0.047 4.165 4.120 -0.003 0.000 0.307 441 V C 0.229 176.489 176.094 0.277 0.000 1.095 441 V CA 0.673 63.122 62.300 0.248 0.000 1.160 441 V CB 1.178 33.101 31.823 0.166 0.000 1.003 441 V HN 0.296 nan 8.190 nan 0.000 0.489 442 T N 7.812 122.462 114.554 0.160 0.000 3.042 442 T HA 0.406 4.754 4.350 -0.003 0.000 0.356 442 T C -2.519 172.235 174.700 0.091 0.000 1.233 442 T CA -0.687 61.480 62.100 0.111 0.000 1.038 442 T CB 0.843 69.753 68.868 0.069 0.000 1.089 442 T HN 0.709 nan 8.240 nan 0.000 0.531 443 P HA 0.186 nan 4.420 nan 0.000 0.264 443 P C -0.595 176.736 177.300 0.051 0.000 1.179 443 P CA 0.033 63.174 63.100 0.069 0.000 0.763 443 P CB 0.557 32.289 31.700 0.053 0.000 0.806 444 V N 0.000 119.942 119.914 0.046 0.000 2.409 444 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 444 V CA 0.000 62.322 62.300 0.038 0.000 1.235 444 V CB 0.000 31.845 31.823 0.037 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556