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 3grk_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLLQGKRGLI LGVANNRSIA WGIAKAAREA GAELAFTYQG DALKKRVEPL DATA SEQUENCE AEELGAFVAG HCDVADAASI DAVFETLEKK WGKLDFLVHA IGFSDKDELT DATA SEQUENCE GRYIDTSEAN FTNTMLISVY SLTAVSRRAE KLMADGGSIL TLTYYGAEKV DATA SEQUENCE MPNYNVMGVA KAALEASVKY LAVDLGPQNI RVNAISAGPI KTXXXXXXGD DATA SEQUENCE FRYILKWNEY NAPLRRTVTI DEVGDVGLYF LSDLSRSVTG EVHHADSGYH DATA SEQUENCE VIGM 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 6 G C 0.000 174.888 174.900 -0.019 0.000 0.946 6 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 7 L N 1.127 122.335 121.223 -0.024 0.000 2.083 7 L HA 0.064 4.405 4.340 0.003 0.000 0.209 7 L C 1.863 178.710 176.870 -0.038 0.000 1.083 7 L CA 1.148 55.969 54.840 -0.030 0.000 0.752 7 L CB 0.016 42.056 42.059 -0.033 0.000 0.899 7 L HN 0.475 nan 8.230 nan 0.000 0.433 8 L N -0.477 120.722 121.223 -0.040 0.000 2.928 8 L HA 0.172 4.514 4.340 0.003 0.000 0.246 8 L C 0.260 177.126 176.870 -0.007 0.000 1.239 8 L CA -0.467 54.355 54.840 -0.030 0.000 1.035 8 L CB -0.068 41.960 42.059 -0.051 0.000 1.360 8 L HN 0.127 nan 8.230 nan 0.000 0.529 9 Q N 1.239 121.029 119.800 -0.016 0.000 2.311 9 Q HA 0.310 4.651 4.340 0.003 0.000 0.272 9 Q C 1.185 177.170 176.000 -0.025 0.000 1.012 9 Q CA 1.205 56.996 55.803 -0.019 0.000 0.891 9 Q CB 0.845 29.571 28.738 -0.019 0.000 1.201 9 Q HN 0.438 nan 8.270 nan 0.000 0.391 10 G N 2.891 111.668 108.800 -0.040 0.000 2.159 10 G HA2 -0.201 3.761 3.960 0.003 0.000 0.256 10 G HA3 -0.201 3.761 3.960 0.003 0.000 0.256 10 G C -0.371 174.481 174.900 -0.080 0.000 0.977 10 G CA 0.157 45.221 45.100 -0.060 0.000 0.652 10 G HN 0.466 nan 8.290 nan 0.000 0.531 11 K N 0.039 120.406 120.400 -0.055 0.000 2.207 11 K HA 0.683 5.005 4.320 0.003 0.000 0.255 11 K C 0.240 176.758 176.600 -0.138 0.000 0.941 11 K CA -0.744 55.521 56.287 -0.037 0.000 0.825 11 K CB 1.762 34.333 32.500 0.119 0.000 1.119 11 K HN 0.297 nan 8.250 nan 0.000 0.430 12 R N -0.062 120.226 120.500 -0.355 0.000 2.562 12 R HA 0.661 5.002 4.340 0.003 0.000 0.298 12 R C -0.124 175.681 176.300 -0.824 0.000 0.961 12 R CA -0.587 55.040 56.100 -0.789 0.000 0.881 12 R CB 2.012 31.390 30.300 -1.537 0.000 1.159 12 R HN 0.808 nan 8.270 nan 0.000 0.450 13 G N 1.543 109.755 108.800 -0.981 0.000 2.660 13 G HA2 0.507 4.469 3.960 0.003 0.000 0.294 13 G HA3 0.507 4.469 3.960 0.003 0.000 0.294 13 G C -2.084 172.553 174.900 -0.438 0.000 1.369 13 G CA -0.601 43.592 45.100 -1.512 0.000 0.912 13 G HN 0.374 nan 8.290 nan 0.000 0.479 14 L N 1.639 122.720 121.223 -0.238 0.000 2.296 14 L HA 0.662 5.003 4.340 0.003 0.000 0.286 14 L C -0.692 176.260 176.870 0.135 0.000 1.023 14 L CA -0.947 53.914 54.840 0.036 0.000 0.812 14 L CB 1.176 43.214 42.059 -0.035 0.000 1.223 14 L HN 0.331 nan 8.230 nan 0.000 0.421 15 I N 6.632 127.355 120.570 0.254 0.000 2.330 15 I HA 0.287 4.458 4.170 0.003 0.000 0.289 15 I C -0.658 175.531 176.117 0.120 0.000 1.001 15 I CA -0.517 60.922 61.300 0.231 0.000 1.193 15 I CB 1.234 39.395 38.000 0.269 0.000 1.345 15 I HN 0.487 nan 8.210 nan 0.000 0.461 16 L N 5.280 126.541 121.223 0.062 0.000 2.282 16 L HA 0.699 5.041 4.340 0.003 0.000 0.288 16 L C 0.973 177.805 176.870 -0.063 0.000 1.033 16 L CA 0.130 54.965 54.840 -0.008 0.000 0.807 16 L CB 1.362 43.421 42.059 -0.000 0.000 1.209 16 L HN 0.897 nan 8.230 nan 0.000 0.423 17 G N 2.035 110.786 108.800 -0.081 0.000 2.175 17 G HA2 -0.177 3.785 3.960 0.003 0.000 0.182 17 G HA3 -0.177 3.785 3.960 0.003 0.000 0.182 17 G C -0.072 174.777 174.900 -0.086 0.000 1.003 17 G CA -0.381 44.667 45.100 -0.085 0.000 0.666 17 G HN 0.386 nan 8.290 nan 0.000 0.506 18 V N 1.483 121.308 119.914 -0.148 0.000 2.403 18 V HA 0.504 4.626 4.120 0.003 0.000 0.265 18 V C 1.272 177.292 176.094 -0.122 0.000 1.034 18 V CA 1.193 63.382 62.300 -0.185 0.000 1.036 18 V CB 0.785 32.304 31.823 -0.507 0.000 1.032 18 V HN 0.940 nan 8.190 nan 0.000 0.478 19 A N 4.820 127.590 122.820 -0.083 0.000 2.469 19 A HA 0.437 4.759 4.320 0.003 0.000 0.245 19 A C 0.589 178.112 177.584 -0.101 0.000 1.221 19 A CA 0.329 52.325 52.037 -0.068 0.000 0.946 19 A CB -0.030 18.943 19.000 -0.045 0.000 1.049 19 A HN 0.885 nan 8.150 nan 0.000 0.529 20 N N -1.544 117.067 118.700 -0.148 0.000 3.339 20 N HA 0.089 4.831 4.740 0.003 0.000 0.275 20 N C -0.750 174.506 175.510 -0.423 0.000 1.514 20 N CA -0.054 52.857 53.050 -0.232 0.000 0.879 20 N CB -0.107 38.284 38.487 -0.160 0.000 1.557 20 N HN -0.093 nan 8.380 nan 0.000 0.524 21 N N -1.033 117.321 118.700 -0.576 0.000 2.235 21 N HA 0.194 4.936 4.740 0.003 0.000 0.209 21 N C -0.014 175.218 175.510 -0.463 0.000 1.122 21 N CA -0.045 52.356 53.050 -1.082 0.000 0.845 21 N CB 0.183 38.016 38.487 -1.091 0.000 1.004 21 N HN 0.563 nan 8.380 nan 0.000 0.499 22 R N -0.231 120.164 120.500 -0.176 0.000 2.437 22 R HA 0.188 4.529 4.340 0.003 0.000 0.257 22 R C 0.208 176.550 176.300 0.069 0.000 0.927 22 R CA -0.058 56.036 56.100 -0.009 0.000 1.078 22 R CB 0.566 30.849 30.300 -0.027 0.000 1.161 22 R HN 0.302 nan 8.270 nan 0.000 0.529 23 S N -1.026 114.730 115.700 0.093 0.000 2.672 23 S HA 0.263 4.734 4.470 0.003 0.000 0.276 23 S C 1.262 175.957 174.600 0.159 0.000 1.207 23 S CA -0.729 57.532 58.200 0.102 0.000 1.002 23 S CB 1.120 64.361 63.200 0.068 0.000 0.998 23 S HN 0.045 nan 8.310 nan 0.000 0.542 24 I N 1.176 121.814 120.570 0.114 0.000 2.315 24 I HA -0.119 4.053 4.170 0.003 0.000 0.248 24 I C 2.886 179.069 176.117 0.110 0.000 1.117 24 I CA 1.339 62.707 61.300 0.113 0.000 1.404 24 I CB -0.895 37.162 38.000 0.095 0.000 1.071 24 I HN 0.873 nan 8.210 nan 0.000 0.419 25 A N 1.213 124.091 122.820 0.096 0.000 1.892 25 A HA -0.289 4.033 4.320 0.003 0.000 0.218 25 A C 2.285 179.932 177.584 0.104 0.000 1.188 25 A CA 1.842 53.924 52.037 0.076 0.000 0.631 25 A CB -1.301 17.716 19.000 0.027 0.000 0.822 25 A HN 0.747 nan 8.150 nan 0.000 0.447 26 W N 0.695 121.968 121.300 -0.046 0.000 2.355 26 W HA -0.163 4.499 4.660 0.003 0.000 0.309 26 W C 2.091 178.632 176.519 0.037 0.000 1.206 26 W CA 1.848 59.177 57.345 -0.026 0.000 1.284 26 W CB -0.763 28.681 29.460 -0.027 0.000 1.145 26 W HN 0.367 nan 8.180 nan 0.000 0.502 27 G N 1.500 110.350 108.800 0.083 0.000 2.513 27 G HA2 -0.335 3.626 3.960 0.003 0.000 0.219 27 G HA3 -0.335 3.626 3.960 0.003 0.000 0.219 27 G C 1.565 176.423 174.900 -0.070 0.000 1.160 27 G CA 1.727 46.820 45.100 -0.011 0.000 0.767 27 G HN 0.361 nan 8.290 nan 0.000 0.571 28 I N 1.195 121.758 120.570 -0.012 0.000 2.252 28 I HA -0.114 4.057 4.170 0.003 0.000 0.245 28 I C 3.292 179.391 176.117 -0.030 0.000 1.102 28 I CA 0.878 62.178 61.300 0.000 0.000 1.385 28 I CB -0.233 37.799 38.000 0.053 0.000 1.064 28 I HN 0.256 nan 8.210 nan 0.000 0.414 29 A N 0.664 123.458 122.820 -0.043 0.000 1.877 29 A HA -0.259 4.063 4.320 0.003 0.000 0.216 29 A C 2.380 179.870 177.584 -0.157 0.000 1.186 29 A CA 1.821 53.858 52.037 0.000 0.000 0.620 29 A CB -0.532 18.515 19.000 0.078 0.000 0.822 29 A HN 0.295 nan 8.150 nan 0.000 0.443 30 K N -0.498 119.645 120.400 -0.428 0.000 1.991 30 K HA -0.148 4.174 4.320 0.003 0.000 0.212 30 K C 2.237 178.726 176.600 -0.185 0.000 1.049 30 K CA 1.386 57.418 56.287 -0.424 0.000 0.932 30 K CB -0.356 31.802 32.500 -0.570 0.000 0.717 30 K HN 0.384 nan 8.250 nan 0.000 0.441 31 A N 0.789 123.527 122.820 -0.137 0.000 1.933 31 A HA -0.120 4.202 4.320 0.003 0.000 0.218 31 A C 2.243 179.790 177.584 -0.062 0.000 1.175 31 A CA 1.938 53.931 52.037 -0.073 0.000 0.628 31 A CB -0.671 18.302 19.000 -0.045 0.000 0.814 31 A HN 0.496 nan 8.150 nan 0.000 0.444 32 A N -0.508 122.275 122.820 -0.062 0.000 1.930 32 A HA -0.086 4.236 4.320 0.003 0.000 0.217 32 A C 2.177 179.758 177.584 -0.004 0.000 1.175 32 A CA 1.942 53.948 52.037 -0.052 0.000 0.627 32 A CB -0.366 18.619 19.000 -0.025 0.000 0.815 32 A HN 0.423 nan 8.150 nan 0.000 0.443 33 R N 0.457 120.954 120.500 -0.006 0.000 2.073 33 R HA -0.035 4.307 4.340 0.003 0.000 0.229 33 R C 1.785 178.077 176.300 -0.014 0.000 1.120 33 R CA 1.903 58.003 56.100 -0.000 0.000 0.967 33 R CB -0.727 29.560 30.300 -0.021 0.000 0.862 33 R HN 0.656 nan 8.270 nan 0.000 0.436 34 E N -0.428 119.753 120.200 -0.031 0.000 2.160 34 E HA -0.158 4.194 4.350 0.003 0.000 0.195 34 E C 1.285 177.875 176.600 -0.018 0.000 0.991 34 E CA 1.335 57.722 56.400 -0.023 0.000 0.810 34 E CB -0.131 29.553 29.700 -0.028 0.000 0.742 34 E HN 0.445 nan 8.360 nan 0.000 0.466 35 A N -0.169 122.637 122.820 -0.023 0.000 2.278 35 A HA 0.320 4.642 4.320 0.003 0.000 0.212 35 A C 1.538 179.112 177.584 -0.016 0.000 1.213 35 A CA 0.705 52.728 52.037 -0.024 0.000 0.840 35 A CB -0.080 18.897 19.000 -0.039 0.000 0.866 35 A HN 0.322 nan 8.150 nan 0.000 0.489 36 G N -2.045 106.751 108.800 -0.007 0.000 2.159 36 G HA2 0.127 4.089 3.960 0.003 0.000 0.227 36 G HA3 0.127 4.089 3.960 0.003 0.000 0.227 36 G C 0.428 175.332 174.900 0.006 0.000 0.986 36 G CA 0.136 45.234 45.100 -0.003 0.000 0.651 36 G HN 1.521 nan 8.290 nan 0.000 0.523 37 A N 0.103 122.944 122.820 0.034 0.000 2.425 37 A HA 0.576 4.897 4.320 0.003 0.000 0.242 37 A C 0.519 178.127 177.584 0.040 0.000 1.077 37 A CA 0.115 52.203 52.037 0.085 0.000 0.781 37 A CB 0.330 19.471 19.000 0.235 0.000 1.020 37 A HN 0.389 nan 8.150 nan 0.000 0.494 38 E N 1.363 121.541 120.200 -0.037 0.000 2.197 38 E HA 0.463 4.815 4.350 0.003 0.000 0.281 38 E C -0.882 175.720 176.600 0.003 0.000 0.995 38 E CA -0.178 56.192 56.400 -0.049 0.000 0.808 38 E CB 1.276 30.860 29.700 -0.192 0.000 1.093 38 E HN 0.521 nan 8.360 nan 0.000 0.394 39 L N 1.015 122.319 121.223 0.135 0.000 2.322 39 L HA 0.760 5.101 4.340 0.003 0.000 0.269 39 L C -0.204 176.818 176.870 0.254 0.000 1.012 39 L CA -1.085 53.859 54.840 0.173 0.000 0.815 39 L CB 1.773 43.879 42.059 0.078 0.000 1.295 39 L HN 0.518 nan 8.230 nan 0.000 0.438 40 A N 1.430 124.401 122.820 0.252 0.000 2.374 40 A HA 0.823 5.145 4.320 0.003 0.000 0.305 40 A C -1.425 176.288 177.584 0.215 0.000 1.053 40 A CA -0.340 51.755 52.037 0.098 0.000 0.726 40 A CB 1.094 20.108 19.000 0.023 0.000 1.229 40 A HN 0.381 nan 8.150 nan 0.000 0.431 41 F N 1.210 121.148 119.950 -0.020 0.000 2.469 41 F HA 0.647 5.175 4.527 0.003 0.000 0.332 41 F C 1.079 176.831 175.800 -0.080 0.000 1.103 41 F CA -0.922 57.075 58.000 -0.005 0.000 0.979 41 F CB 2.085 41.124 39.000 0.064 0.000 1.137 41 F HN 0.648 nan 8.300 nan 0.000 0.463 42 T N 0.092 114.710 114.554 0.107 0.000 2.927 42 T HA 0.736 5.087 4.350 0.003 0.000 0.281 42 T C -0.724 174.005 174.700 0.048 0.000 0.998 42 T CA -0.452 61.615 62.100 -0.054 0.000 1.019 42 T CB 1.747 70.520 68.868 -0.158 0.000 1.061 42 T HN 0.517 nan 8.240 nan 0.000 0.518 43 Y N -1.140 119.138 120.300 -0.037 0.000 2.773 43 Y HA 0.695 5.247 4.550 0.003 0.000 0.323 43 Y C -0.638 175.239 175.900 -0.039 0.000 1.183 43 Y CA -1.510 56.575 58.100 -0.024 0.000 1.144 43 Y CB 1.389 39.854 38.460 0.007 0.000 1.340 43 Y HN 0.745 nan 8.280 nan 0.000 0.531 44 Q N 1.274 121.195 119.800 0.201 0.000 2.695 44 Q HA 0.589 4.931 4.340 0.003 0.000 0.246 44 Q C -0.372 175.780 176.000 0.254 0.000 0.961 44 Q CA -0.530 55.348 55.803 0.125 0.000 0.708 44 Q CB 1.284 30.021 28.738 -0.001 0.000 1.282 44 Q HN 1.495 nan 8.270 nan 0.000 0.482 45 G N 1.897 110.953 108.800 0.426 0.000 2.661 45 G HA2 -0.228 3.733 3.960 0.003 0.000 0.685 45 G HA3 -0.228 3.733 3.960 0.003 0.000 0.685 45 G C -0.479 174.543 174.900 0.204 0.000 1.298 45 G CA -0.175 45.065 45.100 0.233 0.000 0.855 45 G HN 0.509 nan 8.290 nan 0.000 0.560 46 D N -0.169 120.273 120.400 0.071 0.000 2.224 46 D HA 0.240 4.882 4.640 0.003 0.000 0.205 46 D C 2.673 178.954 176.300 -0.033 0.000 0.965 46 D CA 2.241 56.243 54.000 0.004 0.000 0.852 46 D CB -0.102 40.688 40.800 -0.017 0.000 0.947 46 D HN 0.854 nan 8.370 nan 0.000 0.494 47 A N 0.032 122.844 122.820 -0.012 0.000 1.898 47 A HA -0.073 4.249 4.320 0.003 0.000 0.216 47 A C 1.984 179.545 177.584 -0.039 0.000 1.181 47 A CA 0.714 52.735 52.037 -0.027 0.000 0.620 47 A CB -0.397 18.592 19.000 -0.018 0.000 0.819 47 A HN 0.215 nan 8.150 nan 0.000 0.442 48 L N -0.605 120.612 121.223 -0.010 0.000 2.341 48 L HA -0.036 4.306 4.340 0.003 0.000 0.214 48 L C 2.373 179.183 176.870 -0.100 0.000 1.115 48 L CA 1.449 56.284 54.840 -0.010 0.000 0.820 48 L CB -0.734 41.367 42.059 0.070 0.000 0.944 48 L HN 0.551 nan 8.230 nan 0.000 0.452 49 K N 1.253 121.499 120.400 -0.258 0.000 2.147 49 K HA -0.208 4.114 4.320 0.003 0.000 0.205 49 K C 2.360 178.765 176.600 -0.324 0.000 1.049 49 K CA 1.731 57.639 56.287 -0.633 0.000 0.936 49 K CB 0.197 32.175 32.500 -0.871 0.000 0.722 49 K HN 0.209 nan 8.250 nan 0.000 0.446 50 K N 0.617 120.902 120.400 -0.192 0.000 2.026 50 K HA -0.150 4.172 4.320 0.003 0.000 0.208 50 K C 2.386 178.928 176.600 -0.096 0.000 1.048 50 K CA 1.991 58.204 56.287 -0.122 0.000 0.929 50 K CB -1.424 31.024 32.500 -0.087 0.000 0.713 50 K HN 0.468 nan 8.250 nan 0.000 0.439 51 R N 0.331 120.779 120.500 -0.088 0.000 2.153 51 R HA 0.259 4.601 4.340 0.003 0.000 0.218 51 R C 2.556 178.821 176.300 -0.059 0.000 1.072 51 R CA 1.337 57.392 56.100 -0.074 0.000 0.990 51 R CB -1.056 29.200 30.300 -0.074 0.000 0.889 51 R HN 0.332 nan 8.270 nan 0.000 0.452 52 V N 0.788 120.673 119.914 -0.049 0.000 2.535 52 V HA -0.139 3.982 4.120 0.003 0.000 0.246 52 V C 2.237 178.381 176.094 0.084 0.000 1.045 52 V CA 1.481 63.801 62.300 0.032 0.000 1.058 52 V CB -0.107 31.756 31.823 0.068 0.000 0.689 52 V HN 0.618 nan 8.190 nan 0.000 0.461 53 E N 0.325 120.520 120.200 -0.009 0.000 2.086 53 E HA -0.229 4.122 4.350 0.003 0.000 0.200 53 E C -0.329 176.301 176.600 0.051 0.000 1.012 53 E CA 2.126 58.527 56.400 0.002 0.000 0.812 53 E CB -0.915 28.753 29.700 -0.054 0.000 0.743 53 E HN 0.554 nan 8.360 nan 0.000 0.453 54 P HA -0.106 nan 4.420 nan 0.000 0.218 54 P C 1.552 178.920 177.300 0.113 0.000 1.152 54 P CA 1.008 64.139 63.100 0.052 0.000 0.826 54 P CB -0.044 31.661 31.700 0.009 0.000 0.790 55 L N -0.161 121.137 121.223 0.124 0.000 2.012 55 L HA -0.175 4.167 4.340 0.003 0.000 0.210 55 L C 2.793 180.002 176.870 0.564 0.000 1.073 55 L CA 1.766 56.764 54.840 0.263 0.000 0.748 55 L CB -1.401 40.737 42.059 0.132 0.000 0.891 55 L HN -0.057 nan 8.230 nan 0.000 0.431 56 A N -0.233 122.872 122.820 0.475 0.000 1.892 56 A HA -0.299 4.022 4.320 0.003 0.000 0.218 56 A C 2.297 179.951 177.584 0.117 0.000 1.188 56 A CA 2.119 54.293 52.037 0.228 0.000 0.631 56 A CB -0.650 18.411 19.000 0.103 0.000 0.822 56 A HN 0.500 nan 8.150 nan 0.000 0.447 57 E N -0.122 120.156 120.200 0.130 0.000 2.085 57 E HA -0.244 4.108 4.350 0.003 0.000 0.194 57 E C 1.899 178.573 176.600 0.124 0.000 0.994 57 E CA 1.466 57.924 56.400 0.097 0.000 0.801 57 E CB -0.182 29.564 29.700 0.078 0.000 0.743 57 E HN 0.770 nan 8.360 nan 0.000 0.453 58 E N -0.020 120.298 120.200 0.197 0.000 2.160 58 E HA -0.169 4.182 4.350 0.003 0.000 0.195 58 E C 1.840 178.550 176.600 0.183 0.000 0.991 58 E CA 0.885 57.420 56.400 0.225 0.000 0.810 58 E CB 0.015 29.942 29.700 0.377 0.000 0.742 58 E HN 0.376 nan 8.360 nan 0.000 0.466 59 L N -0.680 120.647 121.223 0.173 0.000 2.693 59 L HA 0.268 4.610 4.340 0.003 0.000 0.235 59 L C 1.064 177.942 176.870 0.014 0.000 1.127 59 L CA 0.094 54.978 54.840 0.072 0.000 0.914 59 L CB 0.405 42.504 42.059 0.067 0.000 1.193 59 L HN 0.196 nan 8.230 nan 0.000 0.502 60 G N 1.444 110.257 108.800 0.022 0.000 2.221 60 G HA2 -0.287 3.675 3.960 0.003 0.000 0.265 60 G HA3 -0.287 3.675 3.960 0.003 0.000 0.265 60 G C 0.367 175.250 174.900 -0.029 0.000 1.041 60 G CA 0.283 45.391 45.100 0.012 0.000 0.807 60 G HN 0.503 nan 8.290 nan 0.000 0.502 61 A N -0.082 122.636 122.820 -0.170 0.000 2.362 61 A HA 0.615 4.937 4.320 0.003 0.000 0.276 61 A C 0.259 177.748 177.584 -0.158 0.000 1.153 61 A CA -0.479 51.339 52.037 -0.366 0.000 0.813 61 A CB 0.282 18.488 19.000 -1.323 0.000 1.081 61 A HN 1.367 nan 8.150 nan 0.000 0.507 62 F N 3.906 123.757 119.950 -0.165 0.000 2.578 62 F HA 0.283 4.811 4.527 0.003 0.000 0.376 62 F C 0.182 175.890 175.800 -0.153 0.000 1.085 62 F CA 0.069 57.979 58.000 -0.150 0.000 1.260 62 F CB 0.520 39.396 39.000 -0.206 0.000 1.095 62 F HN 0.297 nan 8.300 nan 0.000 0.573 63 V N 8.002 127.486 119.914 -0.717 0.000 2.408 63 V HA 0.351 4.473 4.120 0.003 0.000 0.267 63 V C 0.859 176.300 176.094 -1.089 0.000 1.047 63 V CA 0.193 62.148 62.300 -0.575 0.000 0.937 63 V CB 0.433 32.136 31.823 -0.199 0.000 0.999 63 V HN 0.992 nan 8.190 nan 0.000 0.472 64 A N 4.116 126.484 122.820 -0.754 0.000 2.345 64 A HA 0.658 4.980 4.320 0.003 0.000 0.225 64 A C 1.077 178.450 177.584 -0.351 0.000 1.243 64 A CA 0.481 52.121 52.037 -0.661 0.000 0.875 64 A CB -0.519 18.216 19.000 -0.442 0.000 0.929 64 A HN 1.658 nan 8.150 nan 0.000 0.502 65 G N -0.953 107.688 108.800 -0.265 0.000 2.555 65 G HA2 0.046 4.007 3.960 0.003 0.000 0.686 65 G HA3 0.046 4.007 3.960 0.003 0.000 0.686 65 G C -0.345 174.133 174.900 -0.705 0.000 1.275 65 G CA -0.283 44.661 45.100 -0.260 0.000 0.871 65 G HN 1.450 nan 8.290 nan 0.000 0.603 66 H N -1.269 117.179 119.070 -1.036 0.000 2.897 66 H HA 0.521 5.079 4.556 0.003 0.000 0.347 66 H C 0.306 175.349 175.328 -0.475 0.000 1.068 66 H CA 0.588 55.985 56.048 -1.085 0.000 1.426 66 H CB 1.036 30.454 29.762 -0.573 0.000 1.410 66 H HN 1.136 nan 8.280 nan 0.000 0.597 67 C N 6.051 124.759 119.300 -0.987 0.000 2.442 67 C HA 0.270 4.732 4.460 0.003 0.000 0.335 67 C C -1.217 173.379 174.990 -0.657 0.000 1.134 67 C CA -0.697 57.906 59.018 -0.691 0.000 1.344 67 C CB -0.050 27.493 27.740 -0.329 0.000 1.956 67 C HN 0.958 nan 8.230 nan 0.000 0.438 68 D N 3.522 123.586 120.400 -0.559 0.000 2.441 68 D HA 0.254 4.896 4.640 0.003 0.000 0.231 68 D C 1.235 177.482 176.300 -0.089 0.000 1.073 68 D CA -0.318 53.550 54.000 -0.219 0.000 0.850 68 D CB 1.788 42.559 40.800 -0.048 0.000 1.062 68 D HN 0.550 nan 8.370 nan 0.000 0.524 69 V N 2.901 122.787 119.914 -0.046 0.000 2.594 69 V HA -0.143 3.979 4.120 0.003 0.000 0.253 69 V C 2.078 178.208 176.094 0.060 0.000 1.069 69 V CA 1.720 64.035 62.300 0.025 0.000 1.082 69 V CB -1.109 30.749 31.823 0.059 0.000 0.680 69 V HN 0.482 nan 8.190 nan 0.000 0.469 70 A N 0.405 123.248 122.820 0.039 0.000 1.908 70 A HA -0.199 4.122 4.320 0.003 0.000 0.218 70 A C 1.526 179.135 177.584 0.042 0.000 1.181 70 A CA 1.773 53.836 52.037 0.043 0.000 0.627 70 A CB -0.668 18.345 19.000 0.022 0.000 0.818 70 A HN 0.607 nan 8.150 nan 0.000 0.445 71 D N -0.300 120.122 120.400 0.036 0.000 2.352 71 D HA 0.493 5.135 4.640 0.003 0.000 0.245 71 D C 1.077 177.403 176.300 0.043 0.000 1.224 71 D CA 0.549 54.575 54.000 0.043 0.000 0.879 71 D CB 1.230 42.069 40.800 0.064 0.000 1.057 71 D HN 0.178 nan 8.370 nan 0.000 0.491 72 A N 4.008 126.857 122.820 0.049 0.000 1.969 72 A HA -0.038 4.284 4.320 0.003 0.000 0.218 72 A C 2.096 179.706 177.584 0.043 0.000 1.169 72 A CA 1.568 53.636 52.037 0.052 0.000 0.635 72 A CB -0.299 18.733 19.000 0.053 0.000 0.810 72 A HN 0.622 nan 8.150 nan 0.000 0.445 73 A N -0.226 122.618 122.820 0.041 0.000 1.883 73 A HA -0.119 4.202 4.320 0.003 0.000 0.217 73 A C 2.452 180.064 177.584 0.048 0.000 1.186 73 A CA 2.167 54.229 52.037 0.041 0.000 0.624 73 A CB -1.009 18.015 19.000 0.039 0.000 0.822 73 A HN 0.455 nan 8.150 nan 0.000 0.444 74 S N -0.056 115.673 115.700 0.049 0.000 2.365 74 S HA -0.188 4.284 4.470 0.003 0.000 0.225 74 S C 1.809 176.424 174.600 0.025 0.000 1.039 74 S CA 1.703 59.922 58.200 0.031 0.000 1.033 74 S CB -0.601 62.584 63.200 -0.026 0.000 0.887 74 S HN 0.538 nan 8.310 nan 0.000 0.447 75 I N 1.739 122.338 120.570 0.049 0.000 2.208 75 I HA -0.228 3.944 4.170 0.003 0.000 0.245 75 I C 2.054 178.300 176.117 0.215 0.000 1.097 75 I CA 1.268 62.649 61.300 0.135 0.000 1.363 75 I CB -0.421 37.636 38.000 0.094 0.000 1.051 75 I HN 0.209 nan 8.210 nan 0.000 0.413 76 D N 0.842 121.311 120.400 0.116 0.000 2.149 76 D HA -0.092 4.549 4.640 0.003 0.000 0.201 76 D C 2.263 178.635 176.300 0.120 0.000 0.972 76 D CA 1.394 55.462 54.000 0.113 0.000 0.835 76 D CB -0.061 40.772 40.800 0.055 0.000 0.966 76 D HN 0.351 nan 8.370 nan 0.000 0.476 77 A N 0.968 123.836 122.820 0.079 0.000 1.851 77 A HA -0.167 4.154 4.320 0.003 0.000 0.216 77 A C 2.575 180.179 177.584 0.033 0.000 1.195 77 A CA 1.412 53.478 52.037 0.049 0.000 0.622 77 A CB -1.008 18.010 19.000 0.030 0.000 0.831 77 A HN 0.112 nan 8.150 nan 0.000 0.444 78 V N -1.256 118.661 119.914 0.005 0.000 2.250 78 V HA -0.330 3.792 4.120 0.003 0.000 0.253 78 V C 2.356 178.373 176.094 -0.129 0.000 1.065 78 V CA 2.571 64.810 62.300 -0.102 0.000 1.039 78 V CB -0.874 30.855 31.823 -0.157 0.000 0.647 78 V HN 0.595 nan 8.190 nan 0.000 0.446 79 F N -0.425 119.510 119.950 -0.025 0.000 2.456 79 F HA -0.024 4.505 4.527 0.003 0.000 0.298 79 F C 2.361 178.159 175.800 -0.003 0.000 1.104 79 F CA 1.346 59.342 58.000 -0.008 0.000 1.435 79 F CB -0.143 38.857 39.000 0.000 0.000 1.078 79 F HN 0.189 nan 8.300 nan 0.000 0.546 80 E N 0.062 120.348 120.200 0.144 0.000 2.028 80 E HA -0.167 4.185 4.350 0.003 0.000 0.191 80 E C 2.013 178.634 176.600 0.036 0.000 0.988 80 E CA 1.783 58.231 56.400 0.080 0.000 0.799 80 E CB -0.056 29.680 29.700 0.060 0.000 0.755 80 E HN 0.231 nan 8.360 nan 0.000 0.447 81 T N 1.792 116.353 114.554 0.013 0.000 2.607 81 T HA -0.201 4.151 4.350 0.003 0.000 0.267 81 T C 1.780 176.453 174.700 -0.046 0.000 1.049 81 T CA 1.252 63.352 62.100 0.001 0.000 1.162 81 T CB -0.330 68.543 68.868 0.008 0.000 0.863 81 T HN 0.060 nan 8.240 nan 0.000 0.424 82 L N 1.318 122.480 121.223 -0.101 0.000 2.081 82 L HA -0.072 4.270 4.340 0.003 0.000 0.212 82 L C 2.576 179.403 176.870 -0.071 0.000 1.080 82 L CA 1.609 56.334 54.840 -0.193 0.000 0.754 82 L CB -0.999 40.921 42.059 -0.231 0.000 0.893 82 L HN 0.263 nan 8.230 nan 0.000 0.433 83 E N 0.067 120.278 120.200 0.019 0.000 2.077 83 E HA -0.238 4.114 4.350 0.003 0.000 0.193 83 E C 2.276 178.890 176.600 0.024 0.000 0.989 83 E CA 1.757 58.194 56.400 0.062 0.000 0.800 83 E CB 0.248 29.996 29.700 0.080 0.000 0.746 83 E HN 0.523 nan 8.360 nan 0.000 0.452 84 K N 1.626 122.017 120.400 -0.015 0.000 1.985 84 K HA -0.175 4.146 4.320 0.003 0.000 0.210 84 K C 2.047 178.598 176.600 -0.082 0.000 1.047 84 K CA 2.033 58.298 56.287 -0.036 0.000 0.932 84 K CB -0.714 31.763 32.500 -0.038 0.000 0.716 84 K HN -0.018 nan 8.250 nan 0.000 0.439 85 K N -1.192 119.088 120.400 -0.200 0.000 2.026 85 K HA -0.113 4.209 4.320 0.003 0.000 0.208 85 K C 1.789 178.307 176.600 -0.137 0.000 1.048 85 K CA 2.028 58.094 56.287 -0.368 0.000 0.929 85 K CB -0.190 31.778 32.500 -0.887 0.000 0.713 85 K HN 0.689 nan 8.250 nan 0.000 0.439 86 W N -1.659 119.570 121.300 -0.118 0.000 2.952 86 W HA 0.395 5.057 4.660 0.003 0.000 0.251 86 W C 1.320 177.809 176.519 -0.049 0.000 1.144 86 W CA 0.687 57.979 57.345 -0.088 0.000 1.551 86 W CB -0.694 28.716 29.460 -0.082 0.000 0.978 86 W HN 0.370 nan 8.180 nan 0.000 0.648 87 G N 0.733 109.660 108.800 0.212 0.000 2.184 87 G HA2 -0.062 3.900 3.960 0.003 0.000 0.264 87 G HA3 -0.062 3.900 3.960 0.003 0.000 0.264 87 G C 0.198 175.174 174.900 0.127 0.000 0.975 87 G CA 1.137 46.315 45.100 0.130 0.000 0.642 87 G HN 0.536 nan 8.290 nan 0.000 0.536 88 K N -0.762 119.738 120.400 0.168 0.000 2.557 88 K HA 0.833 5.154 4.320 0.003 0.000 0.261 88 K C -1.012 175.661 176.600 0.121 0.000 0.932 88 K CA -0.185 56.168 56.287 0.109 0.000 0.829 88 K CB 1.288 33.812 32.500 0.040 0.000 1.358 88 K HN 0.766 nan 8.250 nan 0.000 0.430 89 L N 1.697 122.983 121.223 0.105 0.000 2.334 89 L HA 0.486 4.827 4.340 0.003 0.000 0.273 89 L C 0.128 176.998 176.870 -0.001 0.000 1.013 89 L CA -0.825 54.045 54.840 0.050 0.000 0.816 89 L CB 2.277 44.408 42.059 0.120 0.000 1.278 89 L HN 0.997 nan 8.230 nan 0.000 0.431 90 D N 1.555 121.915 120.400 -0.066 0.000 2.431 90 D HA 0.114 4.755 4.640 0.003 0.000 0.227 90 D C -0.374 176.035 176.300 0.181 0.000 1.030 90 D CA 0.838 54.865 54.000 0.046 0.000 0.897 90 D CB 1.053 41.894 40.800 0.069 0.000 1.058 90 D HN 0.279 nan 8.370 nan 0.000 0.500 91 F N -0.185 119.788 119.950 0.038 0.000 2.686 91 F HA 0.637 5.165 4.527 0.003 0.000 0.311 91 F C -1.933 173.931 175.800 0.107 0.000 1.128 91 F CA -1.451 56.586 58.000 0.061 0.000 0.946 91 F CB 1.664 40.690 39.000 0.043 0.000 1.336 91 F HN -0.287 nan 8.300 nan 0.000 0.457 92 L N 2.519 123.940 121.223 0.331 0.000 2.464 92 L HA 0.812 5.154 4.340 0.003 0.000 0.266 92 L C -1.912 175.151 176.870 0.322 0.000 0.965 92 L CA -0.808 54.182 54.840 0.251 0.000 0.833 92 L CB 2.119 44.306 42.059 0.214 0.000 1.296 92 L HN 0.708 nan 8.230 nan 0.000 0.405 93 V N 4.219 124.321 119.914 0.313 0.000 2.357 93 V HA 0.329 4.450 4.120 0.003 0.000 0.284 93 V C -0.446 175.774 176.094 0.210 0.000 1.018 93 V CA -0.476 61.978 62.300 0.257 0.000 0.841 93 V CB 1.175 33.155 31.823 0.262 0.000 0.991 93 V HN 0.693 nan 8.190 nan 0.000 0.437 94 H N 5.429 124.553 119.070 0.090 0.000 2.690 94 H HA 0.570 5.128 4.556 0.003 0.000 0.280 94 H C -0.117 175.243 175.328 0.054 0.000 1.138 94 H CA -0.277 55.810 56.048 0.065 0.000 1.241 94 H CB 1.428 31.219 29.762 0.047 0.000 1.394 94 H HN 0.679 nan 8.280 nan 0.000 0.489 95 A N 7.614 130.318 122.820 -0.194 0.000 3.041 95 A HA 0.323 4.645 4.320 0.003 0.000 0.307 95 A C -0.245 177.214 177.584 -0.208 0.000 1.116 95 A CA -0.459 51.499 52.037 -0.130 0.000 1.001 95 A CB -0.395 18.589 19.000 -0.027 0.000 1.112 95 A HN 0.584 nan 8.150 nan 0.000 0.556 96 I N 0.464 120.768 120.570 -0.445 0.000 2.378 96 I HA 0.660 4.832 4.170 0.003 0.000 0.291 96 I C 0.480 176.528 176.117 -0.114 0.000 0.992 96 I CA -0.362 60.768 61.300 -0.284 0.000 1.154 96 I CB 2.187 39.979 38.000 -0.347 0.000 1.315 96 I HN 0.366 nan 8.210 nan 0.000 0.448 97 G N 5.494 114.296 108.800 0.002 0.000 2.733 97 G HA2 0.613 4.575 3.960 0.003 0.000 0.297 97 G HA3 0.613 4.575 3.960 0.003 0.000 0.297 97 G C -2.096 172.900 174.900 0.161 0.000 1.452 97 G CA -0.388 44.757 45.100 0.075 0.000 0.940 97 G HN 0.345 nan 8.290 nan 0.000 0.547 98 F N 1.072 121.002 119.950 -0.032 0.000 2.628 98 F HA 0.819 5.348 4.527 0.003 0.000 0.309 98 F C -0.730 175.039 175.800 -0.052 0.000 1.108 98 F CA -0.623 57.353 58.000 -0.040 0.000 0.971 98 F CB 2.419 41.400 39.000 -0.031 0.000 1.279 98 F HN 0.711 nan 8.300 nan 0.000 0.441 99 S N 3.150 118.244 115.700 -1.010 0.000 2.556 99 S HA 0.308 4.780 4.470 0.003 0.000 0.271 99 S C -1.831 172.062 174.600 -1.178 0.000 1.135 99 S CA -0.722 56.959 58.200 -0.864 0.000 0.858 99 S CB 1.386 64.325 63.200 -0.435 0.000 1.114 99 S HN 0.823 nan 8.310 nan 0.000 0.468 100 D N 2.565 122.562 120.400 -0.672 0.000 2.472 100 D HA 0.325 4.966 4.640 0.003 0.000 0.248 100 D C 1.418 177.561 176.300 -0.261 0.000 1.174 100 D CA 0.883 54.663 54.000 -0.367 0.000 0.883 100 D CB 0.939 41.679 40.800 -0.099 0.000 1.149 100 D HN 0.613 nan 8.370 nan 0.000 0.488 101 K N 3.305 123.598 120.400 -0.179 0.000 2.044 101 K HA -0.223 4.098 4.320 0.003 0.000 0.210 101 K C 1.597 178.162 176.600 -0.059 0.000 1.049 101 K CA 2.095 58.321 56.287 -0.101 0.000 0.927 101 K CB -0.798 31.685 32.500 -0.029 0.000 0.713 101 K HN 0.637 nan 8.250 nan 0.000 0.443 102 D N 0.394 120.773 120.400 -0.035 0.000 2.104 102 D HA -0.132 4.509 4.640 0.003 0.000 0.194 102 D C 1.879 178.165 176.300 -0.024 0.000 0.994 102 D CA 1.535 55.524 54.000 -0.019 0.000 0.830 102 D CB -0.175 40.621 40.800 -0.007 0.000 0.959 102 D HN 0.732 nan 8.370 nan 0.000 0.452 103 E N 0.096 120.273 120.200 -0.039 0.000 2.347 103 E HA -0.024 4.328 4.350 0.003 0.000 0.196 103 E C 2.291 178.877 176.600 -0.023 0.000 1.008 103 E CA -0.032 56.348 56.400 -0.034 0.000 0.852 103 E CB 0.055 29.729 29.700 -0.044 0.000 0.783 103 E HN 0.291 nan 8.360 nan 0.000 0.505 104 L N 0.935 122.135 121.223 -0.038 0.000 2.083 104 L HA -0.162 4.180 4.340 0.003 0.000 0.209 104 L C 2.776 179.665 176.870 0.031 0.000 1.083 104 L CA 1.652 56.486 54.840 -0.010 0.000 0.752 104 L CB -0.745 41.295 42.059 -0.032 0.000 0.899 104 L HN 0.297 nan 8.230 nan 0.000 0.433 105 T N -3.448 111.117 114.554 0.018 0.000 3.055 105 T HA 0.083 4.435 4.350 0.003 0.000 0.265 105 T C 1.079 175.795 174.700 0.027 0.000 1.111 105 T CA 0.446 62.563 62.100 0.029 0.000 1.118 105 T CB -0.236 68.643 68.868 0.018 0.000 0.909 105 T HN 0.311 nan 8.240 nan 0.000 0.501 106 G N 0.798 109.611 108.800 0.021 0.000 2.695 106 G HA2 0.593 4.555 3.960 0.003 0.000 0.213 106 G HA3 0.593 4.555 3.960 0.003 0.000 0.213 106 G C -0.653 174.268 174.900 0.035 0.000 1.406 106 G CA -1.349 43.761 45.100 0.018 0.000 1.049 106 G HN 0.375 nan 8.290 nan 0.000 0.573 107 R N -0.844 119.670 120.500 0.024 0.000 2.357 107 R HA 0.235 4.576 4.340 0.003 0.000 0.296 107 R C 0.726 177.052 176.300 0.044 0.000 1.052 107 R CA -0.546 55.581 56.100 0.046 0.000 0.988 107 R CB 1.084 31.398 30.300 0.023 0.000 1.025 107 R HN 0.606 nan 8.270 nan 0.000 0.469 108 Y N 3.347 123.660 120.300 0.022 0.000 2.151 108 Y HA -0.288 4.264 4.550 0.002 0.000 0.284 108 Y C 1.679 177.592 175.900 0.021 0.000 1.166 108 Y CA 1.752 59.867 58.100 0.026 0.000 1.163 108 Y CB -0.081 38.400 38.460 0.036 0.000 0.974 108 Y HN 0.693 nan 8.280 nan 0.000 0.511 109 I N 0.054 120.514 120.570 -0.183 0.000 2.567 109 I HA -0.254 3.918 4.170 0.003 0.000 0.257 109 I C 0.834 176.809 176.117 -0.236 0.000 1.184 109 I CA 1.649 62.810 61.300 -0.231 0.000 1.451 109 I CB -0.282 37.699 38.000 -0.033 0.000 1.089 109 I HN 0.238 nan 8.210 nan 0.000 0.441 110 D N 0.655 120.947 120.400 -0.181 0.000 2.340 110 D HA 0.034 4.676 4.640 0.003 0.000 0.220 110 D C 0.535 176.745 176.300 -0.151 0.000 1.039 110 D CA 0.234 54.156 54.000 -0.131 0.000 0.866 110 D CB -0.090 40.667 40.800 -0.072 0.000 0.913 110 D HN 0.219 nan 8.370 nan 0.000 0.523 111 T N 1.290 115.693 114.554 -0.251 0.000 2.905 111 T HA 0.100 4.451 4.350 0.003 0.000 0.299 111 T C 0.855 175.483 174.700 -0.120 0.000 1.024 111 T CA -0.002 61.982 62.100 -0.194 0.000 1.151 111 T CB 0.590 69.278 68.868 -0.301 0.000 0.987 111 T HN 0.099 nan 8.240 nan 0.000 0.535 112 S N 2.164 117.835 115.700 -0.048 0.000 2.601 112 S HA 0.219 4.690 4.470 0.003 0.000 0.271 112 S C 1.253 175.870 174.600 0.028 0.000 1.305 112 S CA -0.920 57.268 58.200 -0.021 0.000 1.022 112 S CB 1.302 64.499 63.200 -0.005 0.000 0.940 112 S HN 0.826 nan 8.310 nan 0.000 0.525 113 E N 1.746 121.954 120.200 0.014 0.000 2.085 113 E HA -0.184 4.168 4.350 0.003 0.000 0.194 113 E C 2.123 178.799 176.600 0.127 0.000 0.994 113 E CA 1.296 57.728 56.400 0.054 0.000 0.801 113 E CB -0.579 29.123 29.700 0.003 0.000 0.743 113 E HN 0.861 nan 8.360 nan 0.000 0.453 114 A N 1.429 124.296 122.820 0.079 0.000 1.883 114 A HA -0.275 4.047 4.320 0.003 0.000 0.217 114 A C 2.069 179.713 177.584 0.098 0.000 1.186 114 A CA 1.954 54.039 52.037 0.080 0.000 0.624 114 A CB -0.937 18.096 19.000 0.055 0.000 0.822 114 A HN 0.361 nan 8.150 nan 0.000 0.444 115 N N -0.979 117.774 118.700 0.088 0.000 2.166 115 N HA -0.151 4.591 4.740 0.003 0.000 0.186 115 N C 1.439 176.993 175.510 0.073 0.000 1.019 115 N CA 1.735 54.826 53.050 0.067 0.000 0.856 115 N CB -0.558 37.944 38.487 0.025 0.000 0.993 115 N HN 0.455 nan 8.380 nan 0.000 0.426 116 F N 0.840 120.787 119.950 -0.005 0.000 2.102 116 F HA -0.136 4.393 4.527 0.003 0.000 0.298 116 F C 2.158 177.972 175.800 0.023 0.000 1.105 116 F CA 1.667 59.673 58.000 0.010 0.000 1.239 116 F CB -0.710 38.293 39.000 0.005 0.000 0.991 116 F HN -0.019 nan 8.300 nan 0.000 0.474 117 T N 0.239 114.904 114.554 0.185 0.000 2.770 117 T HA -0.162 4.190 4.350 0.003 0.000 0.263 117 T C 1.772 176.467 174.700 -0.009 0.000 1.039 117 T CA 1.353 63.508 62.100 0.091 0.000 1.142 117 T CB -0.456 68.502 68.868 0.150 0.000 0.868 117 T HN 0.228 nan 8.240 nan 0.000 0.435 118 N N 0.890 119.611 118.700 0.036 0.000 2.084 118 N HA -0.096 4.646 4.740 0.003 0.000 0.190 118 N C 1.913 177.457 175.510 0.058 0.000 1.030 118 N CA 1.687 54.777 53.050 0.067 0.000 0.849 118 N CB -0.615 37.949 38.487 0.129 0.000 1.012 118 N HN 0.310 nan 8.380 nan 0.000 0.423 119 T N 1.335 115.885 114.554 -0.007 0.000 2.708 119 T HA -0.100 4.252 4.350 0.003 0.000 0.266 119 T C 1.960 176.603 174.700 -0.094 0.000 1.037 119 T CA 1.085 63.151 62.100 -0.056 0.000 1.146 119 T CB -0.096 68.683 68.868 -0.148 0.000 0.865 119 T HN 0.176 nan 8.240 nan 0.000 0.435 120 M N 0.425 119.894 119.600 -0.218 0.000 2.117 120 M HA 0.008 4.489 4.480 0.003 0.000 0.262 120 M C 2.368 178.650 176.300 -0.030 0.000 1.065 120 M CA 1.158 56.341 55.300 -0.196 0.000 1.114 120 M CB -1.315 31.070 32.600 -0.358 0.000 1.361 120 M HN 0.207 nan 8.290 nan 0.000 0.408 121 L N 0.509 121.729 121.223 -0.004 0.000 1.989 121 L HA -0.160 4.182 4.340 0.003 0.000 0.211 121 L C 2.235 179.182 176.870 0.130 0.000 1.071 121 L CA 1.823 56.707 54.840 0.073 0.000 0.749 121 L CB -0.534 41.549 42.059 0.040 0.000 0.890 121 L HN 0.185 nan 8.230 nan 0.000 0.431 122 I N -1.796 118.836 120.570 0.103 0.000 2.333 122 I HA -0.191 3.981 4.170 0.003 0.000 0.246 122 I C 2.133 178.332 176.117 0.138 0.000 1.106 122 I CA 1.123 62.495 61.300 0.120 0.000 1.411 122 I CB -0.249 37.828 38.000 0.128 0.000 1.082 122 I HN 0.143 nan 8.210 nan 0.000 0.420 123 S N -0.294 115.471 115.700 0.109 0.000 2.446 123 S HA 0.022 4.494 4.470 0.003 0.000 0.225 123 S C 1.710 176.395 174.600 0.142 0.000 1.016 123 S CA 0.636 58.907 58.200 0.119 0.000 0.943 123 S CB 0.360 63.590 63.200 0.050 0.000 0.786 123 S HN 0.202 nan 8.310 nan 0.000 0.508 124 V N -1.017 118.955 119.914 0.095 0.000 2.950 124 V HA 0.153 4.275 4.120 0.003 0.000 0.231 124 V C 1.574 177.692 176.094 0.040 0.000 1.205 124 V CA 0.213 62.545 62.300 0.054 0.000 1.239 124 V CB -0.807 31.035 31.823 0.031 0.000 1.050 124 V HN 0.390 nan 8.190 nan 0.000 0.498 125 Y N 2.683 122.975 120.300 -0.014 0.000 2.274 125 Y HA -0.230 4.321 4.550 0.003 0.000 0.290 125 Y C 2.803 178.698 175.900 -0.009 0.000 1.145 125 Y CA 1.521 59.608 58.100 -0.021 0.000 1.203 125 Y CB -0.251 38.200 38.460 -0.015 0.000 0.984 125 Y HN 0.394 nan 8.280 nan 0.000 0.533 126 S N 0.208 115.941 115.700 0.055 0.000 2.372 126 S HA -0.305 4.167 4.470 0.003 0.000 0.227 126 S C 1.980 176.522 174.600 -0.097 0.000 1.044 126 S CA 1.593 59.828 58.200 0.058 0.000 1.050 126 S CB -1.328 62.029 63.200 0.261 0.000 0.901 126 S HN 0.479 nan 8.310 nan 0.000 0.447 127 L N 2.225 123.261 121.223 -0.312 0.000 2.042 127 L HA -0.065 4.276 4.340 0.003 0.000 0.210 127 L C 2.469 179.121 176.870 -0.364 0.000 1.076 127 L CA 2.381 56.851 54.840 -0.617 0.000 0.749 127 L CB -1.527 40.026 42.059 -0.844 0.000 0.893 127 L HN 0.356 nan 8.230 nan 0.000 0.432 128 T N -0.133 114.180 114.554 -0.401 0.000 2.788 128 T HA -0.120 4.231 4.350 0.003 0.000 0.268 128 T C 1.901 176.321 174.700 -0.467 0.000 1.044 128 T CA 1.268 63.121 62.100 -0.412 0.000 1.139 128 T CB -0.491 68.107 68.868 -0.449 0.000 0.867 128 T HN 0.552 nan 8.240 nan 0.000 0.454 129 A N 1.577 124.021 122.820 -0.627 0.000 1.858 129 A HA -0.074 4.248 4.320 0.003 0.000 0.216 129 A C 2.658 180.087 177.584 -0.258 0.000 1.190 129 A CA 1.969 53.756 52.037 -0.417 0.000 0.617 129 A CB -1.077 17.751 19.000 -0.286 0.000 0.827 129 A HN 0.486 nan 8.150 nan 0.000 0.443 130 V N -2.693 117.114 119.914 -0.179 0.000 2.548 130 V HA -0.114 4.007 4.120 0.003 0.000 0.249 130 V C 2.122 178.083 176.094 -0.221 0.000 1.055 130 V CA 2.387 64.602 62.300 -0.141 0.000 1.065 130 V CB -1.014 30.896 31.823 0.145 0.000 0.681 130 V HN 0.343 nan 8.190 nan 0.000 0.462 131 S N 0.303 115.902 115.700 -0.168 0.000 2.402 131 S HA -0.120 4.352 4.470 0.003 0.000 0.229 131 S C 2.045 176.544 174.600 -0.168 0.000 1.021 131 S CA 1.769 59.890 58.200 -0.132 0.000 0.974 131 S CB -0.484 62.646 63.200 -0.116 0.000 0.800 131 S HN 0.718 nan 8.310 nan 0.000 0.484 132 R N 0.972 121.350 120.500 -0.204 0.000 2.081 132 R HA -0.069 4.272 4.340 0.003 0.000 0.235 132 R C 2.262 178.419 176.300 -0.238 0.000 1.131 132 R CA 1.310 57.301 56.100 -0.181 0.000 0.960 132 R CB -0.034 30.170 30.300 -0.160 0.000 0.856 132 R HN 0.131 nan 8.270 nan 0.000 0.436 133 R N 0.162 120.411 120.500 -0.419 0.000 2.062 133 R HA 0.054 4.396 4.340 0.003 0.000 0.229 133 R C 2.250 178.244 176.300 -0.511 0.000 1.128 133 R CA 1.482 57.217 56.100 -0.608 0.000 0.960 133 R CB -0.727 28.849 30.300 -1.206 0.000 0.855 133 R HN 0.319 nan 8.270 nan 0.000 0.432 134 A N 1.050 123.578 122.820 -0.486 0.000 1.958 134 A HA -0.316 4.005 4.320 0.003 0.000 0.221 134 A C 2.099 179.693 177.584 0.015 0.000 1.178 134 A CA 2.014 54.044 52.037 -0.010 0.000 0.642 134 A CB -0.638 18.419 19.000 0.095 0.000 0.816 134 A HN 0.515 nan 8.150 nan 0.000 0.453 135 E N -0.109 120.062 120.200 -0.048 0.000 2.085 135 E HA -0.271 4.081 4.350 0.003 0.000 0.194 135 E C 1.926 178.527 176.600 0.000 0.000 0.994 135 E CA 1.705 58.094 56.400 -0.018 0.000 0.801 135 E CB -0.115 29.561 29.700 -0.039 0.000 0.743 135 E HN 0.688 nan 8.360 nan 0.000 0.453 136 K N -0.117 120.276 120.400 -0.012 0.000 2.026 136 K HA -0.149 4.172 4.320 0.003 0.000 0.208 136 K C 1.969 178.596 176.600 0.046 0.000 1.048 136 K CA 1.143 57.436 56.287 0.011 0.000 0.929 136 K CB -0.071 32.431 32.500 0.002 0.000 0.713 136 K HN 0.107 nan 8.250 nan 0.000 0.439 137 L N 0.224 121.497 121.223 0.083 0.000 2.478 137 L HA 0.051 4.393 4.340 0.003 0.000 0.223 137 L C 1.583 178.508 176.870 0.092 0.000 1.140 137 L CA 1.480 56.389 54.840 0.116 0.000 0.842 137 L CB -0.260 41.919 42.059 0.201 0.000 0.953 137 L HN 0.220 nan 8.230 nan 0.000 0.452 138 M N -1.823 117.820 119.600 0.072 0.000 2.404 138 M HA 0.183 4.665 4.480 0.003 0.000 0.271 138 M C 1.967 178.290 176.300 0.038 0.000 1.128 138 M CA 0.002 55.337 55.300 0.058 0.000 0.982 138 M CB 0.125 32.763 32.600 0.063 0.000 1.445 138 M HN 0.179 nan 8.290 nan 0.000 0.495 139 A N 0.971 123.810 122.820 0.032 0.000 1.929 139 A HA -0.234 4.087 4.320 0.003 0.000 0.221 139 A C 1.253 178.848 177.584 0.018 0.000 1.211 139 A CA 2.328 54.378 52.037 0.022 0.000 0.657 139 A CB -0.677 18.335 19.000 0.020 0.000 0.827 139 A HN 0.452 nan 8.150 nan 0.000 0.462 140 D N -1.226 119.186 120.400 0.019 0.000 2.352 140 D HA 0.437 5.078 4.640 0.003 0.000 0.236 140 D C 0.625 176.934 176.300 0.015 0.000 1.148 140 D CA 1.320 55.328 54.000 0.014 0.000 0.844 140 D CB 0.059 40.865 40.800 0.011 0.000 0.933 140 D HN 0.785 nan 8.370 nan 0.000 0.507 141 G N -1.600 107.212 108.800 0.021 0.000 2.440 141 G HA2 0.431 4.393 3.960 0.003 0.000 0.684 141 G HA3 0.431 4.393 3.960 0.003 0.000 0.684 141 G C -0.095 174.827 174.900 0.038 0.000 1.309 141 G CA -0.673 44.441 45.100 0.023 0.000 0.931 141 G HN 0.567 nan 8.290 nan 0.000 0.612 142 G N -1.568 107.258 108.800 0.044 0.000 2.333 142 G HA2 0.728 4.690 3.960 0.003 0.000 0.288 142 G HA3 0.728 4.690 3.960 0.003 0.000 0.288 142 G C -0.810 174.136 174.900 0.076 0.000 1.286 142 G CA 0.754 45.898 45.100 0.074 0.000 0.865 142 G HN 2.170 nan 8.290 nan 0.000 0.506 143 S N -0.672 115.102 115.700 0.123 0.000 2.614 143 S HA 0.720 5.192 4.470 0.003 0.000 0.288 143 S C -0.705 173.981 174.600 0.143 0.000 1.137 143 S CA -0.669 57.596 58.200 0.107 0.000 0.992 143 S CB 0.669 63.921 63.200 0.087 0.000 1.026 143 S HN 0.628 nan 8.310 nan 0.000 0.486 144 I N 4.519 125.138 120.570 0.082 0.000 2.377 144 I HA 0.537 4.709 4.170 0.003 0.000 0.293 144 I C -0.928 175.201 176.117 0.021 0.000 0.987 144 I CA -0.910 60.437 61.300 0.079 0.000 1.185 144 I CB 1.767 39.792 38.000 0.042 0.000 1.341 144 I HN 0.472 nan 8.210 nan 0.000 0.455 145 L N 6.023 127.275 121.223 0.049 0.000 2.410 145 L HA 0.640 4.982 4.340 0.003 0.000 0.270 145 L C -0.479 176.415 176.870 0.040 0.000 0.983 145 L CA 0.220 55.044 54.840 -0.027 0.000 0.822 145 L CB 2.129 44.182 42.059 -0.009 0.000 1.285 145 L HN 0.616 nan 8.230 nan 0.000 0.409 146 T N 4.073 118.624 114.554 -0.004 0.000 2.888 146 T HA 0.729 5.081 4.350 0.003 0.000 0.288 146 T C -1.200 173.538 174.700 0.063 0.000 1.063 146 T CA -0.574 61.588 62.100 0.104 0.000 1.010 146 T CB 0.947 69.883 68.868 0.114 0.000 1.214 146 T HN 0.529 nan 8.240 nan 0.000 0.533 147 L N 1.717 123.014 121.223 0.123 0.000 2.346 147 L HA 0.730 5.072 4.340 0.003 0.000 0.274 147 L C 0.218 177.169 176.870 0.136 0.000 1.007 147 L CA -0.752 54.152 54.840 0.108 0.000 0.818 147 L CB 2.086 44.209 42.059 0.108 0.000 1.284 147 L HN 0.675 nan 8.230 nan 0.000 0.424 148 T N 0.179 114.821 114.554 0.146 0.000 2.654 148 T HA 0.631 4.983 4.350 0.003 0.000 0.289 148 T C -2.087 172.790 174.700 0.294 0.000 1.062 148 T CA -0.332 61.887 62.100 0.198 0.000 1.041 148 T CB 1.669 70.618 68.868 0.135 0.000 1.417 148 T HN 0.448 nan 8.240 nan 0.000 0.510 149 Y N 0.127 120.514 120.300 0.145 0.000 2.552 149 Y HA 0.422 4.974 4.550 0.003 0.000 0.337 149 Y C -0.125 175.875 175.900 0.167 0.000 1.094 149 Y CA -1.274 56.898 58.100 0.121 0.000 1.028 149 Y CB 0.999 39.462 38.460 0.006 0.000 1.321 149 Y HN 0.707 nan 8.280 nan 0.000 0.456 150 Y N 3.403 123.334 120.300 -0.615 0.000 2.365 150 Y HA -0.072 4.480 4.550 0.003 0.000 0.287 150 Y C 1.989 177.646 175.900 -0.404 0.000 1.162 150 Y CA 2.268 60.123 58.100 -0.408 0.000 1.260 150 Y CB -0.496 37.763 38.460 -0.336 0.000 0.976 150 Y HN 0.882 nan 8.280 nan 0.000 0.548 151 G N -0.599 107.775 108.800 -0.709 0.000 2.516 151 G HA2 -0.245 3.716 3.960 0.003 0.000 0.221 151 G HA3 -0.245 3.716 3.960 0.003 0.000 0.221 151 G C 1.800 176.724 174.900 0.039 0.000 1.107 151 G CA 0.840 45.795 45.100 -0.241 0.000 0.747 151 G HN 0.580 nan 8.290 nan 0.000 0.567 152 A N 0.503 123.350 122.820 0.046 0.000 1.929 152 A HA 0.098 4.420 4.320 0.003 0.000 0.216 152 A C 2.154 179.713 177.584 -0.041 0.000 1.176 152 A CA 1.673 53.745 52.037 0.059 0.000 0.628 152 A CB -0.134 18.925 19.000 0.099 0.000 0.816 152 A HN 0.448 nan 8.150 nan 0.000 0.444 153 E N -0.877 119.232 120.200 -0.151 0.000 2.102 153 E HA 0.040 4.392 4.350 0.003 0.000 0.190 153 E C -0.006 176.423 176.600 -0.284 0.000 0.971 153 E CA 0.548 56.836 56.400 -0.188 0.000 0.821 153 E CB 0.200 29.795 29.700 -0.175 0.000 0.777 153 E HN 0.234 nan 8.360 nan 0.000 0.460 154 K N 0.472 120.588 120.400 -0.473 0.000 2.480 154 K HA 0.372 4.694 4.320 0.003 0.000 0.258 154 K C -0.722 175.738 176.600 -0.234 0.000 0.990 154 K CA -0.907 55.166 56.287 -0.357 0.000 0.857 154 K CB 2.095 34.308 32.500 -0.479 0.000 1.384 154 K HN -0.183 nan 8.250 nan 0.000 0.446 155 V N 2.812 122.656 119.914 -0.117 0.000 2.521 155 V HA 0.154 4.276 4.120 0.003 0.000 0.286 155 V C 0.253 176.341 176.094 -0.010 0.000 1.034 155 V CA 0.115 62.393 62.300 -0.038 0.000 1.045 155 V CB 0.086 31.903 31.823 -0.011 0.000 0.974 155 V HN 0.513 nan 8.190 nan 0.000 0.480 156 M N 6.112 125.740 119.600 0.047 0.000 2.535 156 M HA 0.552 5.033 4.480 0.003 0.000 0.314 156 M C -2.650 173.746 176.300 0.159 0.000 1.153 156 M CA -2.507 52.843 55.300 0.084 0.000 0.924 156 M CB 1.573 34.204 32.600 0.052 0.000 1.710 156 M HN 0.287 nan 8.290 nan 0.000 0.451 157 P HA 0.229 nan 4.420 nan 0.000 0.272 157 P C -0.414 177.015 177.300 0.214 0.000 1.230 157 P CA -0.014 63.177 63.100 0.152 0.000 0.788 157 P CB 0.331 32.110 31.700 0.132 0.000 0.949 158 N N -0.194 118.617 118.700 0.185 0.000 2.714 158 N HA -0.263 4.479 4.740 0.003 0.000 0.252 158 N C -0.322 175.353 175.510 0.276 0.000 1.014 158 N CA 0.880 54.041 53.050 0.186 0.000 0.735 158 N CB -1.250 37.339 38.487 0.170 0.000 0.924 158 N HN 0.561 nan 8.380 nan 0.000 0.540 159 Y N -0.238 120.120 120.300 0.097 0.000 2.728 159 Y HA 0.057 4.608 4.550 0.002 0.000 0.267 159 Y C 1.314 177.272 175.900 0.098 0.000 1.169 159 Y CA 0.964 59.125 58.100 0.102 0.000 1.168 159 Y CB 0.261 38.827 38.460 0.176 0.000 1.370 159 Y HN 0.053 nan 8.280 nan 0.000 0.482 160 N N 0.018 118.815 118.700 0.162 0.000 1.150 160 N HA -0.338 4.404 4.740 0.003 0.000 0.130 160 N C 1.264 176.841 175.510 0.111 0.000 0.650 160 N CA 2.187 55.351 53.050 0.189 0.000 0.910 160 N CB -1.524 37.103 38.487 0.235 0.000 1.255 160 N HN 0.256 nan 8.380 nan 0.000 0.537 161 V N 0.564 120.612 119.914 0.223 0.000 2.867 161 V HA -0.138 3.984 4.120 0.003 0.000 0.260 161 V C 2.326 178.374 176.094 -0.076 0.000 1.099 161 V CA 2.381 64.812 62.300 0.218 0.000 1.122 161 V CB -0.380 31.582 31.823 0.233 0.000 0.708 161 V HN 0.495 nan 8.190 nan 0.000 0.490 162 M N 0.598 120.013 119.600 -0.307 0.000 2.200 162 M HA 0.132 4.614 4.480 0.003 0.000 0.265 162 M C 1.969 178.047 176.300 -0.371 0.000 1.066 162 M CA 2.020 57.022 55.300 -0.497 0.000 1.127 162 M CB -1.096 30.950 32.600 -0.922 0.000 1.379 162 M HN 0.279 nan 8.290 nan 0.000 0.420 163 G N -0.460 108.173 108.800 -0.278 0.000 2.491 163 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 163 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 163 G C 1.417 176.347 174.900 0.050 0.000 1.180 163 G CA 1.440 46.656 45.100 0.192 0.000 0.774 163 G HN 0.400 nan 8.290 nan 0.000 0.562 164 V N 1.662 121.547 119.914 -0.048 0.000 2.287 164 V HA -0.182 3.939 4.120 0.003 0.000 0.248 164 V C 3.351 179.439 176.094 -0.010 0.000 1.053 164 V CA 2.197 64.474 62.300 -0.037 0.000 1.027 164 V CB -1.044 30.764 31.823 -0.024 0.000 0.646 164 V HN 0.517 nan 8.190 nan 0.000 0.447 165 A N -0.478 122.313 122.820 -0.048 0.000 1.902 165 A HA -0.196 4.125 4.320 0.003 0.000 0.217 165 A C 2.280 179.869 177.584 0.009 0.000 1.181 165 A CA 1.666 53.668 52.037 -0.058 0.000 0.623 165 A CB -0.385 18.554 19.000 -0.102 0.000 0.818 165 A HN 0.422 nan 8.150 nan 0.000 0.443 166 K N -0.182 120.252 120.400 0.057 0.000 2.155 166 K HA 0.077 4.398 4.320 0.003 0.000 0.203 166 K C 2.220 178.874 176.600 0.090 0.000 1.052 166 K CA 1.083 57.439 56.287 0.116 0.000 0.948 166 K CB -0.706 31.935 32.500 0.236 0.000 0.728 166 K HN 0.445 nan 8.250 nan 0.000 0.448 167 A N 1.670 124.532 122.820 0.071 0.000 1.908 167 A HA -0.146 4.175 4.320 0.003 0.000 0.218 167 A C 2.409 180.023 177.584 0.050 0.000 1.181 167 A CA 2.190 54.258 52.037 0.052 0.000 0.627 167 A CB -0.552 18.468 19.000 0.032 0.000 0.818 167 A HN 0.298 nan 8.150 nan 0.000 0.445 168 A N -0.816 122.029 122.820 0.040 0.000 1.930 168 A HA 0.058 4.380 4.320 0.003 0.000 0.217 168 A C 2.128 179.733 177.584 0.036 0.000 1.175 168 A CA 1.579 53.637 52.037 0.035 0.000 0.627 168 A CB -0.555 18.456 19.000 0.019 0.000 0.815 168 A HN 0.649 nan 8.150 nan 0.000 0.443 169 L N 0.193 121.438 121.223 0.035 0.000 2.017 169 L HA -0.149 4.193 4.340 0.003 0.000 0.208 169 L C 2.211 179.099 176.870 0.030 0.000 1.073 169 L CA 2.417 57.273 54.840 0.027 0.000 0.745 169 L CB -0.611 41.475 42.059 0.046 0.000 0.894 169 L HN 0.517 nan 8.230 nan 0.000 0.432 170 E N -0.384 119.843 120.200 0.046 0.000 2.051 170 E HA -0.243 4.109 4.350 0.003 0.000 0.192 170 E C 2.185 178.819 176.600 0.056 0.000 0.991 170 E CA 1.176 57.600 56.400 0.040 0.000 0.799 170 E CB -0.383 29.344 29.700 0.045 0.000 0.748 170 E HN 0.660 nan 8.360 nan 0.000 0.449 171 A N 1.559 124.428 122.820 0.081 0.000 1.883 171 A HA -0.266 4.056 4.320 0.003 0.000 0.217 171 A C 2.363 180.069 177.584 0.204 0.000 1.186 171 A CA 2.264 54.388 52.037 0.146 0.000 0.624 171 A CB -0.882 18.205 19.000 0.146 0.000 0.822 171 A HN 0.358 nan 8.150 nan 0.000 0.444 172 S N -0.329 115.441 115.700 0.116 0.000 2.383 172 S HA -0.150 4.321 4.470 0.003 0.000 0.229 172 S C 1.772 176.424 174.600 0.088 0.000 1.030 172 S CA 1.570 59.827 58.200 0.096 0.000 1.002 172 S CB -1.047 62.156 63.200 0.006 0.000 0.829 172 S HN 0.299 nan 8.310 nan 0.000 0.467 173 V N 2.432 122.369 119.914 0.038 0.000 2.324 173 V HA -0.234 3.888 4.120 0.003 0.000 0.250 173 V C 2.760 178.861 176.094 0.012 0.000 1.060 173 V CA 2.358 64.659 62.300 0.002 0.000 1.042 173 V CB -0.767 31.042 31.823 -0.022 0.000 0.650 173 V HN 0.563 nan 8.190 nan 0.000 0.450 174 K N -1.227 119.190 120.400 0.028 0.000 2.026 174 K HA -0.173 4.149 4.320 0.003 0.000 0.208 174 K C 2.153 178.687 176.600 -0.110 0.000 1.048 174 K CA 1.910 58.165 56.287 -0.053 0.000 0.929 174 K CB -0.374 32.069 32.500 -0.095 0.000 0.713 174 K HN 0.471 nan 8.250 nan 0.000 0.439 175 Y N 1.334 121.626 120.300 -0.014 0.000 2.163 175 Y HA -0.158 4.394 4.550 0.002 0.000 0.288 175 Y C 2.171 178.057 175.900 -0.022 0.000 1.136 175 Y CA 1.051 59.143 58.100 -0.013 0.000 1.147 175 Y CB -0.294 38.160 38.460 -0.009 0.000 0.987 175 Y HN -0.047 nan 8.280 nan 0.000 0.509 176 L N -0.843 120.448 121.223 0.113 0.000 2.042 176 L HA -0.284 4.057 4.340 0.003 0.000 0.210 176 L C 2.693 179.566 176.870 0.006 0.000 1.076 176 L CA 1.122 55.982 54.840 0.034 0.000 0.749 176 L CB -0.897 41.157 42.059 -0.007 0.000 0.893 176 L HN 0.250 nan 8.230 nan 0.000 0.432 177 A N -0.339 122.476 122.820 -0.008 0.000 1.908 177 A HA -0.170 4.152 4.320 0.003 0.000 0.218 177 A C 2.327 179.896 177.584 -0.025 0.000 1.181 177 A CA 2.011 54.035 52.037 -0.021 0.000 0.627 177 A CB -0.811 18.170 19.000 -0.032 0.000 0.818 177 A HN 0.219 nan 8.150 nan 0.000 0.445 178 V N 0.445 120.336 119.914 -0.039 0.000 2.307 178 V HA -0.216 3.906 4.120 0.003 0.000 0.245 178 V C 2.202 178.291 176.094 -0.009 0.000 1.045 178 V CA 2.187 64.464 62.300 -0.038 0.000 1.024 178 V CB -0.835 30.944 31.823 -0.073 0.000 0.651 178 V HN 0.489 nan 8.190 nan 0.000 0.449 179 D N 0.307 120.714 120.400 0.011 0.000 2.123 179 D HA -0.142 4.500 4.640 0.003 0.000 0.196 179 D C 1.930 178.232 176.300 0.003 0.000 0.992 179 D CA 1.508 55.517 54.000 0.015 0.000 0.833 179 D CB -0.144 40.671 40.800 0.024 0.000 0.954 179 D HN 0.366 nan 8.370 nan 0.000 0.455 180 L N -0.273 120.950 121.223 -0.001 0.000 2.554 180 L HA 0.217 4.558 4.340 0.003 0.000 0.225 180 L C 2.394 179.263 176.870 -0.001 0.000 1.104 180 L CA 0.278 55.117 54.840 -0.002 0.000 0.866 180 L CB -0.052 42.005 42.059 -0.004 0.000 1.047 180 L HN -0.008 nan 8.230 nan 0.000 0.468 181 G N 1.556 110.354 108.800 -0.004 0.000 2.418 181 G HA2 -0.160 3.801 3.960 0.003 0.000 0.217 181 G HA3 -0.160 3.801 3.960 0.003 0.000 0.217 181 G C -0.729 174.169 174.900 -0.003 0.000 1.158 181 G CA 0.585 45.682 45.100 -0.005 0.000 0.771 181 G HN 0.306 nan 8.290 nan 0.000 0.545 182 P HA 0.025 nan 4.420 nan 0.000 0.230 182 P C 1.169 178.470 177.300 0.001 0.000 1.158 182 P CA 0.815 63.914 63.100 -0.001 0.000 0.769 182 P CB 0.181 31.880 31.700 -0.001 0.000 0.807 183 Q N -1.313 118.489 119.800 0.002 0.000 2.246 183 Q HA 0.151 4.493 4.340 0.003 0.000 0.202 183 Q C 0.069 176.073 176.000 0.007 0.000 0.883 183 Q CA -0.119 55.687 55.803 0.005 0.000 0.952 183 Q CB -0.530 28.212 28.738 0.006 0.000 1.078 183 Q HN 0.060 nan 8.270 nan 0.000 0.493 184 N N 0.155 118.858 118.700 0.005 0.000 2.747 184 N HA -0.182 4.559 4.740 0.003 0.000 0.249 184 N C -1.304 174.212 175.510 0.011 0.000 1.107 184 N CA 0.345 53.398 53.050 0.005 0.000 0.707 184 N CB -0.804 37.686 38.487 0.005 0.000 1.054 184 N HN 0.297 nan 8.380 nan 0.000 0.555 185 I N 0.981 121.559 120.570 0.012 0.000 2.336 185 I HA 0.306 4.478 4.170 0.003 0.000 0.292 185 I C 0.634 176.758 176.117 0.013 0.000 0.991 185 I CA -0.635 60.677 61.300 0.019 0.000 1.227 185 I CB 1.330 39.342 38.000 0.020 0.000 1.366 185 I HN 0.044 nan 8.210 nan 0.000 0.466 186 R N 5.056 125.567 120.500 0.018 0.000 2.598 186 R HA 0.778 5.120 4.340 0.003 0.000 0.279 186 R C -1.225 175.079 176.300 0.006 0.000 0.984 186 R CA -0.880 55.227 56.100 0.012 0.000 0.999 186 R CB 2.117 32.427 30.300 0.018 0.000 1.114 186 R HN 0.330 nan 8.270 nan 0.000 0.493 187 V N 2.227 122.133 119.914 -0.013 0.000 2.569 187 V HA 0.434 4.556 4.120 0.003 0.000 0.301 187 V C -0.627 175.420 176.094 -0.078 0.000 1.044 187 V CA -0.977 61.299 62.300 -0.039 0.000 0.874 187 V CB 1.650 33.453 31.823 -0.035 0.000 1.002 187 V HN 0.795 nan 8.190 nan 0.000 0.424 188 N N 1.948 120.552 118.700 -0.161 0.000 2.610 188 N HA 0.859 5.601 4.740 0.003 0.000 0.264 188 N C -0.968 174.331 175.510 -0.351 0.000 1.348 188 N CA -0.449 52.420 53.050 -0.303 0.000 0.819 188 N CB 2.847 40.976 38.487 -0.597 0.000 1.521 188 N HN 0.851 nan 8.380 nan 0.000 0.497 189 A N 0.774 123.385 122.820 -0.349 0.000 2.414 189 A HA 0.735 5.056 4.320 0.003 0.000 0.306 189 A C -0.863 176.585 177.584 -0.227 0.000 1.054 189 A CA -0.560 51.340 52.037 -0.228 0.000 0.724 189 A CB 0.890 19.836 19.000 -0.091 0.000 1.267 189 A HN 0.566 nan 8.150 nan 0.000 0.418 190 I N 1.481 121.982 120.570 -0.114 0.000 2.336 190 I HA 0.301 4.473 4.170 0.003 0.000 0.292 190 I C 0.560 176.706 176.117 0.047 0.000 0.991 190 I CA -0.289 61.025 61.300 0.024 0.000 1.227 190 I CB 1.976 40.043 38.000 0.112 0.000 1.366 190 I HN 0.540 nan 8.210 nan 0.000 0.466 191 S N 5.740 121.452 115.700 0.020 0.000 2.399 191 S HA 0.614 5.086 4.470 0.003 0.000 0.301 191 S C -0.059 174.639 174.600 0.163 0.000 1.093 191 S CA -0.607 57.648 58.200 0.092 0.000 1.077 191 S CB 0.169 63.381 63.200 0.021 0.000 0.980 191 S HN 0.649 nan 8.310 nan 0.000 0.494 192 A N 4.322 127.271 122.820 0.214 0.000 2.301 192 A HA 0.740 5.062 4.320 0.003 0.000 0.312 192 A C 0.834 178.591 177.584 0.288 0.000 1.182 192 A CA -0.345 51.814 52.037 0.204 0.000 0.826 192 A CB 0.448 19.548 19.000 0.167 0.000 1.134 192 A HN 0.907 nan 8.150 nan 0.000 0.501 193 G N 1.635 110.567 108.800 0.219 0.000 2.667 193 G HA2 0.488 4.450 3.960 0.003 0.000 0.250 193 G HA3 0.488 4.450 3.960 0.003 0.000 0.250 193 G C -2.362 172.646 174.900 0.180 0.000 1.212 193 G CA -1.020 44.211 45.100 0.217 0.000 0.874 193 G HN 0.601 nan 8.290 nan 0.000 0.561 194 P HA 0.296 nan 4.420 nan 0.000 0.271 194 P C -0.653 176.705 177.300 0.096 0.000 1.218 194 P CA 0.047 63.212 63.100 0.109 0.000 0.780 194 P CB 1.225 32.887 31.700 -0.064 0.000 0.901 195 I N 1.914 122.616 120.570 0.220 0.000 2.498 195 I HA 0.263 4.435 4.170 0.003 0.000 0.290 195 I C 0.724 176.981 176.117 0.234 0.000 1.032 195 I CA -1.147 60.252 61.300 0.166 0.000 1.073 195 I CB 1.961 40.048 38.000 0.146 0.000 1.251 195 I HN 0.089 nan 8.210 nan 0.000 0.426 196 K N 4.478 124.961 120.400 0.139 0.000 2.484 196 K HA 0.223 4.545 4.320 0.003 0.000 0.280 196 K C -0.021 176.670 176.600 0.151 0.000 1.013 196 K CA 0.334 56.711 56.287 0.150 0.000 1.029 196 K CB 0.724 33.272 32.500 0.079 0.000 0.902 196 K HN 0.829 nan 8.250 nan 0.000 0.481 205 D N -0.958 119.527 120.400 0.142 0.000 2.800 205 D HA -0.233 4.409 4.640 0.003 0.000 0.232 205 D C 0.744 177.202 176.300 0.263 0.000 1.137 205 D CA 0.998 55.099 54.000 0.167 0.000 0.718 205 D CB -1.327 39.548 40.800 0.125 0.000 1.084 205 D HN 0.369 nan 8.370 nan 0.000 0.432 206 F N -0.052 119.942 119.950 0.074 0.000 2.335 206 F HA 0.161 4.690 4.527 0.003 0.000 0.296 206 F C 2.512 178.355 175.800 0.072 0.000 1.091 206 F CA 1.846 59.882 58.000 0.060 0.000 1.399 206 F CB -0.477 38.542 39.000 0.030 0.000 1.067 206 F HN 0.187 nan 8.300 nan 0.000 0.520 207 R N -0.039 120.531 120.500 0.116 0.000 2.083 207 R HA -0.257 4.085 4.340 0.003 0.000 0.237 207 R C 2.161 178.470 176.300 0.016 0.000 1.137 207 R CA 2.171 58.291 56.100 0.033 0.000 0.951 207 R CB -2.552 27.802 30.300 0.090 0.000 0.851 207 R HN 0.617 nan 8.270 nan 0.000 0.434 208 Y N 0.772 121.056 120.300 -0.027 0.000 2.224 208 Y HA -0.049 4.503 4.550 0.003 0.000 0.289 208 Y C 2.099 178.000 175.900 0.001 0.000 1.146 208 Y CA 1.683 59.781 58.100 -0.003 0.000 1.182 208 Y CB -0.175 38.285 38.460 0.000 0.000 0.983 208 Y HN 0.221 nan 8.280 nan 0.000 0.524 209 I N -0.141 120.300 120.570 -0.215 0.000 2.179 209 I HA -0.331 3.841 4.170 0.003 0.000 0.242 209 I C 2.324 178.245 176.117 -0.327 0.000 1.088 209 I CA 1.388 62.495 61.300 -0.322 0.000 1.357 209 I CB -0.462 37.428 38.000 -0.184 0.000 1.051 209 I HN 0.245 nan 8.210 nan 0.000 0.409 210 L N 0.243 121.209 121.223 -0.429 0.000 2.042 210 L HA -0.235 4.106 4.340 0.003 0.000 0.210 210 L C 2.526 179.307 176.870 -0.149 0.000 1.076 210 L CA 1.332 55.965 54.840 -0.344 0.000 0.749 210 L CB -0.485 41.342 42.059 -0.386 0.000 0.893 210 L HN 0.118 nan 8.230 nan 0.000 0.432 211 K N -0.641 119.701 120.400 -0.098 0.000 2.155 211 K HA -0.181 4.141 4.320 0.003 0.000 0.203 211 K C 1.855 178.471 176.600 0.028 0.000 1.052 211 K CA 0.975 57.270 56.287 0.013 0.000 0.948 211 K CB -0.363 32.125 32.500 -0.021 0.000 0.728 211 K HN 0.341 nan 8.250 nan 0.000 0.448 212 W N 1.537 122.655 121.300 -0.304 0.000 2.335 212 W HA -0.222 4.439 4.660 0.003 0.000 0.311 212 W C 1.329 177.766 176.519 -0.138 0.000 1.213 212 W CA 1.551 58.725 57.345 -0.286 0.000 1.274 212 W CB -0.271 28.873 29.460 -0.526 0.000 1.148 212 W HN 0.184 nan 8.180 nan 0.000 0.498 213 N N 0.398 119.031 118.700 -0.112 0.000 2.166 213 N HA -0.221 4.521 4.740 0.003 0.000 0.186 213 N C 1.688 177.144 175.510 -0.090 0.000 1.019 213 N CA 1.546 54.492 53.050 -0.173 0.000 0.856 213 N CB -0.596 37.761 38.487 -0.217 0.000 0.993 213 N HN 0.385 nan 8.380 nan 0.000 0.426 214 E N 0.139 120.315 120.200 -0.041 0.000 2.085 214 E HA -0.184 4.168 4.350 0.003 0.000 0.194 214 E C 1.170 177.689 176.600 -0.135 0.000 0.994 214 E CA 1.196 57.570 56.400 -0.043 0.000 0.801 214 E CB 0.033 29.765 29.700 0.053 0.000 0.743 214 E HN 0.472 nan 8.360 nan 0.000 0.453 215 Y N -0.638 119.530 120.300 -0.220 0.000 2.476 215 Y HA 0.095 4.647 4.550 0.003 0.000 0.283 215 Y C 1.668 177.384 175.900 -0.306 0.000 1.109 215 Y CA 0.814 58.765 58.100 -0.249 0.000 1.246 215 Y CB 0.361 38.660 38.460 -0.268 0.000 1.068 215 Y HN 0.076 nan 8.280 nan 0.000 0.552 216 N N -0.324 118.222 118.700 -0.256 0.000 2.348 216 N HA 0.175 4.917 4.740 0.003 0.000 0.183 216 N C 0.328 175.777 175.510 -0.101 0.000 1.094 216 N CA 0.189 53.081 53.050 -0.264 0.000 0.885 216 N CB 0.285 38.475 38.487 -0.495 0.000 1.065 216 N HN 0.036 nan 8.380 nan 0.000 0.472 217 A N 1.752 124.570 122.820 -0.004 0.000 2.511 217 A HA 0.156 4.478 4.320 0.003 0.000 0.242 217 A C -1.362 176.175 177.584 -0.078 0.000 1.069 217 A CA -0.937 51.114 52.037 0.023 0.000 0.763 217 A CB 0.106 19.141 19.000 0.058 0.000 1.001 217 A HN 0.021 nan 8.150 nan 0.000 0.498 218 P HA -0.218 nan 4.420 nan 0.000 0.217 218 P C 1.103 178.347 177.300 -0.093 0.000 1.158 218 P CA 1.430 64.461 63.100 -0.114 0.000 0.887 218 P CB 0.001 31.623 31.700 -0.130 0.000 0.792 219 L N -2.286 118.891 121.223 -0.076 0.000 2.554 219 L HA 0.095 4.437 4.340 0.003 0.000 0.226 219 L C 0.538 177.358 176.870 -0.084 0.000 1.137 219 L CA 0.218 55.017 54.840 -0.068 0.000 0.863 219 L CB -0.384 41.646 42.059 -0.048 0.000 0.985 219 L HN -0.016 nan 8.230 nan 0.000 0.451 220 R N 1.223 121.662 120.500 -0.102 0.000 3.532 220 R HA -0.148 4.194 4.340 0.003 0.000 0.284 220 R C -0.314 175.899 176.300 -0.145 0.000 1.140 220 R CA 0.669 56.680 56.100 -0.149 0.000 0.768 220 R CB -1.999 28.196 30.300 -0.175 0.000 1.252 220 R HN 0.635 nan 8.270 nan 0.000 0.454 221 R N -2.382 118.060 120.500 -0.096 0.000 2.663 221 R HA 0.394 4.736 4.340 0.003 0.000 0.267 221 R C -0.454 175.819 176.300 -0.045 0.000 1.038 221 R CA -0.569 55.486 56.100 -0.074 0.000 0.886 221 R CB 0.987 31.252 30.300 -0.058 0.000 1.249 221 R HN 0.012 nan 8.270 nan 0.000 0.463 222 T N -0.793 113.738 114.554 -0.037 0.000 2.904 222 T HA 0.405 4.756 4.350 0.003 0.000 0.290 222 T C 0.966 175.668 174.700 0.003 0.000 1.018 222 T CA -0.519 61.567 62.100 -0.024 0.000 1.075 222 T CB 1.232 70.078 68.868 -0.037 0.000 0.986 222 T HN 0.606 nan 8.240 nan 0.000 0.523 223 V N 0.324 120.253 119.914 0.024 0.000 3.083 223 V HA 0.759 4.881 4.120 0.003 0.000 0.306 223 V C 0.456 176.581 176.094 0.052 0.000 1.077 223 V CA -0.572 61.752 62.300 0.040 0.000 1.073 223 V CB 0.611 32.469 31.823 0.058 0.000 1.081 223 V HN 1.276 nan 8.190 nan 0.000 0.474 224 T N -0.047 114.540 114.554 0.055 0.000 2.942 224 T HA 0.561 4.913 4.350 0.003 0.000 0.289 224 T C 1.072 175.820 174.700 0.079 0.000 1.044 224 T CA -0.110 62.030 62.100 0.066 0.000 1.023 224 T CB 1.562 70.464 68.868 0.056 0.000 1.123 224 T HN 1.063 nan 8.240 nan 0.000 0.512 225 I N -1.416 119.211 120.570 0.095 0.000 2.454 225 I HA -0.027 4.144 4.170 0.003 0.000 0.254 225 I C 1.253 177.424 176.117 0.089 0.000 1.156 225 I CA 1.389 62.754 61.300 0.108 0.000 1.433 225 I CB -0.711 37.378 38.000 0.148 0.000 1.082 225 I HN 0.532 nan 8.210 nan 0.000 0.432 226 D N 1.488 121.935 120.400 0.078 0.000 2.144 226 D HA -0.155 4.487 4.640 0.003 0.000 0.200 226 D C 2.114 178.443 176.300 0.047 0.000 0.978 226 D CA 1.417 55.450 54.000 0.055 0.000 0.833 226 D CB -0.045 40.785 40.800 0.051 0.000 0.961 226 D HN 0.529 nan 8.370 nan 0.000 0.470 227 E N 0.095 120.326 120.200 0.052 0.000 2.047 227 E HA -0.109 4.242 4.350 0.003 0.000 0.191 227 E C 2.150 178.789 176.600 0.065 0.000 0.987 227 E CA 0.664 57.093 56.400 0.048 0.000 0.799 227 E CB 0.119 29.844 29.700 0.043 0.000 0.752 227 E HN 0.108 nan 8.360 nan 0.000 0.449 228 V N 0.783 120.744 119.914 0.079 0.000 2.515 228 V HA -0.152 3.970 4.120 0.003 0.000 0.250 228 V C 2.306 178.463 176.094 0.105 0.000 1.058 228 V CA 1.777 64.137 62.300 0.101 0.000 1.064 228 V CB -0.869 31.017 31.823 0.106 0.000 0.675 228 V HN 0.394 nan 8.190 nan 0.000 0.461 229 G N -0.020 108.826 108.800 0.076 0.000 2.440 229 G HA2 -0.255 3.706 3.960 0.003 0.000 0.218 229 G HA3 -0.255 3.706 3.960 0.003 0.000 0.218 229 G C 1.211 176.144 174.900 0.055 0.000 1.154 229 G CA 1.092 46.224 45.100 0.053 0.000 0.767 229 G HN 0.506 nan 8.290 nan 0.000 0.552 230 D N 0.040 120.473 120.400 0.055 0.000 2.183 230 D HA -0.043 4.598 4.640 0.003 0.000 0.203 230 D C 2.745 179.103 176.300 0.097 0.000 0.969 230 D CA 0.385 54.417 54.000 0.052 0.000 0.842 230 D CB -0.281 40.539 40.800 0.032 0.000 0.957 230 D HN 0.211 nan 8.370 nan 0.000 0.484 231 V N 1.015 121.011 119.914 0.136 0.000 2.343 231 V HA -0.154 3.968 4.120 0.003 0.000 0.247 231 V C 2.555 178.854 176.094 0.341 0.000 1.051 231 V CA 2.019 64.463 62.300 0.240 0.000 1.036 231 V CB -1.021 30.968 31.823 0.277 0.000 0.654 231 V HN 0.236 nan 8.190 nan 0.000 0.451 232 G N 0.137 109.093 108.800 0.260 0.000 2.446 232 G HA2 -0.297 3.665 3.960 0.003 0.000 0.217 232 G HA3 -0.297 3.665 3.960 0.003 0.000 0.217 232 G C 1.580 176.552 174.900 0.120 0.000 1.168 232 G CA 1.284 46.517 45.100 0.221 0.000 0.771 232 G HN 0.428 nan 8.290 nan 0.000 0.551 233 L N -0.044 121.209 121.223 0.051 0.000 1.997 233 L HA -0.178 4.163 4.340 0.003 0.000 0.216 233 L C 2.531 179.395 176.870 -0.010 0.000 1.074 233 L CA 2.387 57.213 54.840 -0.024 0.000 0.763 233 L CB -1.129 40.924 42.059 -0.009 0.000 0.890 233 L HN 0.392 nan 8.230 nan 0.000 0.434 234 Y N -0.561 119.689 120.300 -0.083 0.000 2.114 234 Y HA -0.332 4.219 4.550 0.003 0.000 0.282 234 Y C 2.211 177.998 175.900 -0.189 0.000 1.165 234 Y CA 2.111 60.107 58.100 -0.172 0.000 1.148 234 Y CB -0.909 37.392 38.460 -0.265 0.000 0.972 234 Y HN 0.228 nan 8.280 nan 0.000 0.504 235 F N -0.046 119.749 119.950 -0.257 0.000 2.171 235 F HA -0.179 4.350 4.527 0.003 0.000 0.300 235 F C 2.201 177.824 175.800 -0.295 0.000 1.090 235 F CA 1.496 59.278 58.000 -0.365 0.000 1.293 235 F CB -0.607 38.309 39.000 -0.139 0.000 1.013 235 F HN 0.068 nan 8.300 nan 0.000 0.486 236 L N -0.848 120.319 121.223 -0.093 0.000 2.240 236 L HA -0.049 4.293 4.340 0.003 0.000 0.211 236 L C 1.530 178.281 176.870 -0.198 0.000 1.106 236 L CA 0.391 55.093 54.840 -0.231 0.000 0.793 236 L CB -0.882 40.822 42.059 -0.593 0.000 0.927 236 L HN 0.084 nan 8.230 nan 0.000 0.446 237 S N -0.927 114.658 115.700 -0.192 0.000 2.624 237 S HA 0.032 4.504 4.470 0.003 0.000 0.263 237 S C 0.639 175.153 174.600 -0.145 0.000 1.287 237 S CA -0.596 57.518 58.200 -0.143 0.000 0.990 237 S CB 0.920 64.058 63.200 -0.103 0.000 0.950 237 S HN 0.087 nan 8.310 nan 0.000 0.561 238 D N 0.463 120.807 120.400 -0.092 0.000 2.363 238 D HA 0.085 4.726 4.640 0.003 0.000 0.220 238 D C 1.676 177.927 176.300 -0.083 0.000 0.994 238 D CA 0.335 54.289 54.000 -0.078 0.000 0.890 238 D CB -0.392 40.382 40.800 -0.044 0.000 0.906 238 D HN 0.484 nan 8.370 nan 0.000 0.530 239 L N 0.757 121.933 121.223 -0.078 0.000 2.129 239 L HA -0.165 4.177 4.340 0.003 0.000 0.212 239 L C 1.913 178.731 176.870 -0.087 0.000 1.087 239 L CA 1.376 56.211 54.840 -0.009 0.000 0.757 239 L CB -0.567 41.580 42.059 0.148 0.000 0.896 239 L HN 0.059 nan 8.230 nan 0.000 0.434 240 S N -0.503 114.948 115.700 -0.414 0.000 2.622 240 S HA 0.068 4.540 4.470 0.003 0.000 0.236 240 S C 1.573 176.029 174.600 -0.240 0.000 0.956 240 S CA -0.667 57.179 58.200 -0.590 0.000 0.971 240 S CB -0.185 62.277 63.200 -1.229 0.000 0.782 240 S HN 0.475 nan 8.310 nan 0.000 0.468 241 R N 1.375 121.795 120.500 -0.134 0.000 2.235 241 R HA 0.025 4.367 4.340 0.003 0.000 0.213 241 R C 1.431 177.706 176.300 -0.042 0.000 1.059 241 R CA 1.324 57.381 56.100 -0.072 0.000 0.997 241 R CB -0.751 29.519 30.300 -0.050 0.000 0.884 241 R HN 0.517 nan 8.270 nan 0.000 0.462 242 S N -0.202 115.475 115.700 -0.038 0.000 2.605 242 S HA 0.198 4.669 4.470 0.003 0.000 0.217 242 S C 0.322 174.918 174.600 -0.008 0.000 0.958 242 S CA -0.632 57.558 58.200 -0.017 0.000 0.919 242 S CB 0.569 63.764 63.200 -0.009 0.000 0.780 242 S HN 0.053 nan 8.310 nan 0.000 0.507 243 V N 1.611 121.517 119.914 -0.014 0.000 2.378 243 V HA 0.695 4.817 4.120 0.003 0.000 0.288 243 V C -0.133 175.989 176.094 0.048 0.000 1.016 243 V CA -0.256 62.057 62.300 0.022 0.000 0.840 243 V CB 1.161 32.997 31.823 0.021 0.000 0.994 243 V HN 0.439 nan 8.190 nan 0.000 0.431 244 T N 2.633 117.211 114.554 0.040 0.000 2.883 244 T HA 0.624 4.975 4.350 0.003 0.000 0.301 244 T C 0.579 175.287 174.700 0.014 0.000 1.158 244 T CA 0.607 62.723 62.100 0.028 0.000 1.007 244 T CB 1.585 70.457 68.868 0.006 0.000 1.186 244 T HN 1.700 nan 8.240 nan 0.000 0.499 245 G N 2.075 110.871 108.800 -0.007 0.000 2.221 245 G HA2 -0.181 3.780 3.960 0.003 0.000 0.265 245 G HA3 -0.181 3.780 3.960 0.003 0.000 0.265 245 G C -0.204 174.692 174.900 -0.007 0.000 1.041 245 G CA 0.825 45.913 45.100 -0.020 0.000 0.807 245 G HN 0.867 nan 8.290 nan 0.000 0.502 246 E N -0.510 119.693 120.200 0.006 0.000 2.179 246 E HA 0.610 4.961 4.350 0.003 0.000 0.275 246 E C -0.033 176.566 176.600 -0.001 0.000 0.945 246 E CA -0.760 55.663 56.400 0.040 0.000 0.792 246 E CB 1.744 31.523 29.700 0.132 0.000 1.125 246 E HN 0.247 nan 8.360 nan 0.000 0.397 247 V N 4.721 124.633 119.914 -0.004 0.000 2.350 247 V HA 0.270 4.392 4.120 0.003 0.000 0.276 247 V C -0.725 175.311 176.094 -0.097 0.000 1.028 247 V CA -0.636 61.623 62.300 -0.069 0.000 0.860 247 V CB 0.730 32.495 31.823 -0.097 0.000 0.990 247 V HN 0.666 nan 8.190 nan 0.000 0.453 248 H N 3.388 122.359 119.070 -0.166 0.000 2.589 248 H HA 0.509 5.067 4.556 0.003 0.000 0.335 248 H C -0.454 174.789 175.328 -0.141 0.000 1.019 248 H CA -0.786 55.230 56.048 -0.053 0.000 1.213 248 H CB 0.738 30.723 29.762 0.370 0.000 1.472 248 H HN 0.750 nan 8.280 nan 0.000 0.508 249 H N 3.379 122.246 119.070 -0.339 0.000 2.800 249 H HA 0.483 5.040 4.556 0.003 0.000 0.291 249 H C -0.289 174.842 175.328 -0.327 0.000 1.076 249 H CA 0.140 55.992 56.048 -0.327 0.000 1.452 249 H CB 0.937 30.338 29.762 -0.602 0.000 1.461 249 H HN 0.684 nan 8.280 nan 0.000 0.488 250 A N 3.827 126.626 122.820 -0.035 0.000 2.923 250 A HA 0.191 4.512 4.320 0.003 0.000 0.343 250 A C -0.105 177.526 177.584 0.078 0.000 1.199 250 A CA -0.636 51.403 52.037 0.003 0.000 0.878 250 A CB -0.156 18.870 19.000 0.043 0.000 1.104 250 A HN 0.854 nan 8.150 nan 0.000 0.483 251 D N -0.660 119.799 120.400 0.098 0.000 2.672 251 D HA 0.068 4.710 4.640 0.003 0.000 0.287 251 D C 0.125 176.483 176.300 0.098 0.000 1.559 251 D CA 0.398 54.472 54.000 0.122 0.000 0.796 251 D CB -0.843 40.062 40.800 0.174 0.000 1.181 251 D HN 0.173 nan 8.370 nan 0.000 0.458 252 S N -0.247 115.489 115.700 0.060 0.000 3.521 252 S HA -0.075 4.397 4.470 0.003 0.000 0.328 252 S C 1.484 176.083 174.600 -0.001 0.000 1.165 252 S CA 1.456 59.670 58.200 0.023 0.000 0.941 252 S CB -1.695 61.510 63.200 0.008 0.000 0.951 252 S HN 1.487 nan 8.310 nan 0.000 0.539 253 G N -0.859 107.949 108.800 0.013 0.000 2.179 253 G HA2 -0.440 3.521 3.960 0.003 0.000 0.260 253 G HA3 -0.440 3.521 3.960 0.003 0.000 0.260 253 G C 0.406 175.108 174.900 -0.330 0.000 0.977 253 G CA 0.871 45.877 45.100 -0.156 0.000 0.641 253 G HN 0.827 nan 8.290 nan 0.000 0.533 254 Y N 2.137 122.297 120.300 -0.234 0.000 2.181 254 Y HA -0.302 4.250 4.550 0.003 0.000 0.284 254 Y C 2.801 178.394 175.900 -0.513 0.000 1.179 254 Y CA 2.729 60.655 58.100 -0.290 0.000 1.179 254 Y CB -0.231 38.118 38.460 -0.186 0.000 0.973 254 Y HN 0.730 nan 8.280 nan 0.000 0.519 255 H N -0.999 117.641 119.070 -0.717 0.000 2.489 255 H HA -0.083 4.475 4.556 0.003 0.000 0.295 255 H C 1.989 176.923 175.328 -0.657 0.000 1.082 255 H CA 1.669 57.047 56.048 -1.116 0.000 1.295 255 H CB -1.367 27.655 29.762 -1.233 0.000 1.380 255 H HN 0.418 nan 8.280 nan 0.000 0.548 256 V N -0.774 118.555 119.914 -0.976 0.000 3.129 256 V HA 0.091 4.213 4.120 0.003 0.000 0.259 256 V C 1.155 177.015 176.094 -0.390 0.000 1.116 256 V CA -0.054 61.914 62.300 -0.553 0.000 1.127 256 V CB -0.469 31.052 31.823 -0.504 0.000 0.742 256 V HN 0.032 nan 8.190 nan 0.000 0.474 257 I N 2.773 123.035 120.570 -0.514 0.000 2.436 257 I HA 0.301 4.473 4.170 0.003 0.000 0.289 257 I C 1.612 177.585 176.117 -0.241 0.000 1.083 257 I CA 0.797 61.860 61.300 -0.395 0.000 1.372 257 I CB 0.245 37.909 38.000 -0.561 0.000 1.408 257 I HN 0.261 nan 8.210 nan 0.000 0.516 258 G N 6.405 115.134 108.800 -0.118 0.000 2.683 258 G HA2 0.132 4.094 3.960 0.003 0.000 0.213 258 G HA3 0.132 4.094 3.960 0.003 0.000 0.213 258 G C 0.480 175.393 174.900 0.021 0.000 1.142 258 G CA 0.121 45.203 45.100 -0.031 0.000 0.793 258 G HN 0.529 nan 8.290 nan 0.000 0.534 259 M N 0.000 119.613 119.600 0.022 0.000 2.572 259 M HA 0.000 4.482 4.480 0.003 0.000 0.227 259 M CA 0.000 55.355 55.300 0.092 0.000 0.988 259 M CB 0.000 32.639 32.600 0.065 0.000 1.302 259 M HN 0.000 nan 8.290 nan 0.000 0.411