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 1o0x_1_A DATA FIRST_RESID 6 DATA SEQUENCE MIRIKTPSEI EKMKKAGKAV AVALREVRKV IVPGKTAWDV ETLVLEIFKK DATA SEQUENCE LRVKPAFKGY GGYKYATCVS VNEEVVHGLP LKEKVFKEGD IVSVDVGAVY DATA SEQUENCE QGLYGDAAVT YIVGETDERG KELVRVTREV LEKAIKMIKP GIRLGDVSHC DATA SEQUENCE IQETVESVGF NVIRDYVGHG VGRELHEDPQ IPNYGTPGTG VVLRKGMTLA DATA SEQUENCE IEPMVSEGDW RVVVKEDGWT AVTVDGSRCA HFEHTILITE NGAEILTKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.317 176.300 0.028 0.000 1.140 6 M CA 0.000 55.314 55.300 0.023 0.000 0.988 6 M CB 0.000 32.613 32.600 0.022 0.000 1.302 7 I N 2.105 122.691 120.570 0.026 0.000 2.354 7 I HA 0.545 4.716 4.170 0.001 0.000 0.292 7 I C -0.065 176.069 176.117 0.028 0.000 0.989 7 I CA -0.784 60.533 61.300 0.029 0.000 1.188 7 I CB 1.830 39.845 38.000 0.025 0.000 1.342 7 I HN 0.696 nan 8.210 nan 0.000 0.457 8 R N 5.974 126.493 120.500 0.033 0.000 2.296 8 R HA 0.337 4.678 4.340 0.001 0.000 0.323 8 R C -0.677 175.640 176.300 0.028 0.000 1.067 8 R CA -0.472 55.647 56.100 0.032 0.000 0.946 8 R CB 0.553 30.878 30.300 0.040 0.000 0.991 8 R HN 0.417 nan 8.270 nan 0.000 0.448 9 I N 5.021 125.605 120.570 0.023 0.000 2.301 9 I HA 0.109 4.279 4.170 0.001 0.000 0.292 9 I C 0.447 176.576 176.117 0.019 0.000 1.046 9 I CA -0.521 60.790 61.300 0.018 0.000 1.282 9 I CB 0.790 38.798 38.000 0.014 0.000 1.409 9 I HN 0.268 nan 8.210 nan 0.000 0.484 10 K N 4.586 124.998 120.400 0.020 0.000 2.326 10 K HA 0.240 4.561 4.320 0.001 0.000 0.275 10 K C 0.603 177.212 176.600 0.016 0.000 1.018 10 K CA -0.277 56.023 56.287 0.021 0.000 0.962 10 K CB 0.796 33.310 32.500 0.023 0.000 0.953 10 K HN 0.706 nan 8.250 nan 0.000 0.475 11 T N -1.137 113.427 114.554 0.017 0.000 2.874 11 T HA 0.249 4.599 4.350 0.001 0.000 0.281 11 T C -1.774 172.933 174.700 0.012 0.000 0.994 11 T CA -1.858 60.250 62.100 0.014 0.000 1.015 11 T CB 1.216 70.092 68.868 0.014 0.000 1.028 11 T HN 0.124 nan 8.240 nan 0.000 0.523 12 P HA -0.135 nan 4.420 nan 0.000 0.216 12 P C 1.938 179.244 177.300 0.010 0.000 1.153 12 P CA 1.195 64.299 63.100 0.006 0.000 0.858 12 P CB -0.092 31.611 31.700 0.004 0.000 0.789 13 S N -0.658 115.050 115.700 0.013 0.000 2.359 13 S HA -0.236 4.235 4.470 0.001 0.000 0.224 13 S C 1.866 176.481 174.600 0.026 0.000 1.035 13 S CA 1.584 59.795 58.200 0.018 0.000 1.018 13 S CB -0.798 62.411 63.200 0.016 0.000 0.876 13 S HN 0.170 nan 8.310 nan 0.000 0.448 14 E N 0.280 120.495 120.200 0.025 0.000 2.077 14 E HA -0.104 4.247 4.350 0.001 0.000 0.193 14 E C 2.072 178.691 176.600 0.031 0.000 0.989 14 E CA 1.479 57.898 56.400 0.032 0.000 0.800 14 E CB -0.269 29.451 29.700 0.033 0.000 0.746 14 E HN 0.570 nan 8.360 nan 0.000 0.452 15 I N 1.298 121.879 120.570 0.020 0.000 2.226 15 I HA -0.283 3.888 4.170 0.001 0.000 0.245 15 I C 2.701 178.820 176.117 0.004 0.000 1.100 15 I CA 1.187 62.493 61.300 0.010 0.000 1.374 15 I CB -0.249 37.752 38.000 0.003 0.000 1.057 15 I HN 0.157 nan 8.210 nan 0.000 0.413 16 E N 1.638 121.842 120.200 0.007 0.000 2.085 16 E HA -0.270 4.081 4.350 0.001 0.000 0.194 16 E C 2.071 178.674 176.600 0.005 0.000 0.994 16 E CA 1.458 57.857 56.400 -0.002 0.000 0.801 16 E CB 0.074 29.778 29.700 0.007 0.000 0.743 16 E HN 0.473 nan 8.360 nan 0.000 0.453 17 K N -0.245 120.189 120.400 0.057 0.000 2.155 17 K HA -0.043 4.278 4.320 0.001 0.000 0.203 17 K C 2.244 178.882 176.600 0.063 0.000 1.052 17 K CA 1.259 57.630 56.287 0.139 0.000 0.948 17 K CB -0.066 32.551 32.500 0.195 0.000 0.728 17 K HN 0.216 nan 8.250 nan 0.000 0.448 18 M N 0.766 120.384 119.600 0.030 0.000 2.229 18 M HA -0.134 4.347 4.480 0.001 0.000 0.264 18 M C 1.805 178.084 176.300 -0.034 0.000 1.063 18 M CA 1.518 56.823 55.300 0.008 0.000 1.114 18 M CB -0.097 32.516 32.600 0.022 0.000 1.387 18 M HN 0.033 nan 8.290 nan 0.000 0.420 19 K N 0.249 120.620 120.400 -0.048 0.000 2.097 19 K HA -0.174 4.146 4.320 0.001 0.000 0.205 19 K C 1.991 178.518 176.600 -0.122 0.000 1.050 19 K CA 1.139 57.382 56.287 -0.072 0.000 0.938 19 K CB -0.110 32.351 32.500 -0.065 0.000 0.718 19 K HN 0.107 nan 8.250 nan 0.000 0.442 20 K N 1.418 121.709 120.400 -0.182 0.000 2.026 20 K HA -0.112 4.209 4.320 0.001 0.000 0.208 20 K C 1.981 178.408 176.600 -0.287 0.000 1.048 20 K CA 1.472 57.565 56.287 -0.323 0.000 0.929 20 K CB -0.248 31.846 32.500 -0.678 0.000 0.713 20 K HN 0.091 nan 8.250 nan 0.000 0.439 21 A N 0.350 123.043 122.820 -0.212 0.000 1.902 21 A HA -0.028 4.292 4.320 0.001 0.000 0.217 21 A C 2.439 179.928 177.584 -0.158 0.000 1.181 21 A CA 1.875 53.799 52.037 -0.188 0.000 0.623 21 A CB -1.458 17.472 19.000 -0.116 0.000 0.818 21 A HN 0.541 nan 8.150 nan 0.000 0.443 22 G N -0.425 108.316 108.800 -0.099 0.000 2.421 22 G HA2 -0.278 3.683 3.960 0.001 0.000 0.216 22 G HA3 -0.278 3.683 3.960 0.001 0.000 0.216 22 G C 1.658 176.529 174.900 -0.048 0.000 1.171 22 G CA 1.226 46.293 45.100 -0.055 0.000 0.775 22 G HN 0.577 nan 8.290 nan 0.000 0.543 23 K N 0.515 120.870 120.400 -0.074 0.000 2.097 23 K HA 0.032 4.352 4.320 0.001 0.000 0.206 23 K C 2.762 179.339 176.600 -0.037 0.000 1.049 23 K CA 1.218 57.471 56.287 -0.056 0.000 0.933 23 K CB -0.276 32.175 32.500 -0.081 0.000 0.717 23 K HN 0.224 nan 8.250 nan 0.000 0.442 24 A N 0.456 123.229 122.820 -0.079 0.000 1.930 24 A HA -0.085 4.235 4.320 0.001 0.000 0.217 24 A C 2.182 179.847 177.584 0.134 0.000 1.175 24 A CA 1.360 53.382 52.037 -0.024 0.000 0.627 24 A CB -0.463 18.417 19.000 -0.200 0.000 0.815 24 A HN 0.167 nan 8.150 nan 0.000 0.443 25 V N -0.158 119.789 119.914 0.056 0.000 2.343 25 V HA -0.243 3.878 4.120 0.001 0.000 0.247 25 V C 3.061 179.223 176.094 0.114 0.000 1.051 25 V CA 1.888 64.280 62.300 0.153 0.000 1.036 25 V CB -1.168 30.688 31.823 0.055 0.000 0.654 25 V HN 0.615 nan 8.190 nan 0.000 0.451 26 A N -0.158 122.706 122.820 0.073 0.000 1.883 26 A HA -0.181 4.140 4.320 0.001 0.000 0.217 26 A C 2.403 180.028 177.584 0.068 0.000 1.186 26 A CA 2.216 54.297 52.037 0.073 0.000 0.624 26 A CB -0.796 18.238 19.000 0.056 0.000 0.822 26 A HN 0.323 nan 8.150 nan 0.000 0.444 27 V N -0.057 119.894 119.914 0.061 0.000 2.255 27 V HA -0.303 3.817 4.120 0.001 0.000 0.247 27 V C 3.082 179.205 176.094 0.048 0.000 1.051 27 V CA 2.184 64.514 62.300 0.050 0.000 1.018 27 V CB -1.375 30.477 31.823 0.048 0.000 0.641 27 V HN 0.644 nan 8.190 nan 0.000 0.445 28 A N -0.390 122.475 122.820 0.075 0.000 1.883 28 A HA -0.181 4.139 4.320 0.001 0.000 0.217 28 A C 2.105 179.684 177.584 -0.007 0.000 1.186 28 A CA 1.852 53.884 52.037 -0.007 0.000 0.624 28 A CB -0.603 18.346 19.000 -0.085 0.000 0.822 28 A HN 0.405 nan 8.150 nan 0.000 0.444 29 L N -0.346 120.894 121.223 0.028 0.000 2.131 29 L HA -0.086 4.255 4.340 0.001 0.000 0.210 29 L C 2.499 179.450 176.870 0.136 0.000 1.092 29 L CA 2.041 56.908 54.840 0.045 0.000 0.759 29 L CB -1.050 41.014 42.059 0.008 0.000 0.903 29 L HN 0.559 nan 8.230 nan 0.000 0.435 30 R N -0.438 120.122 120.500 0.100 0.000 2.062 30 R HA -0.113 4.227 4.340 0.001 0.000 0.229 30 R C 2.000 178.315 176.300 0.025 0.000 1.128 30 R CA 1.096 57.253 56.100 0.095 0.000 0.960 30 R CB 0.036 30.371 30.300 0.058 0.000 0.855 30 R HN 0.276 nan 8.270 nan 0.000 0.432 31 E N 0.593 120.795 120.200 0.002 0.000 2.150 31 E HA -0.134 4.216 4.350 0.001 0.000 0.193 31 E C 2.016 178.583 176.600 -0.055 0.000 0.985 31 E CA 1.505 57.884 56.400 -0.034 0.000 0.814 31 E CB -0.118 29.561 29.700 -0.036 0.000 0.752 31 E HN 0.441 nan 8.360 nan 0.000 0.466 32 V N -0.519 119.376 119.914 -0.031 0.000 2.913 32 V HA -0.076 4.045 4.120 0.001 0.000 0.260 32 V C 2.316 178.354 176.094 -0.092 0.000 1.098 32 V CA 1.454 63.731 62.300 -0.039 0.000 1.121 32 V CB -0.669 31.151 31.823 -0.004 0.000 0.714 32 V HN 0.047 nan 8.190 nan 0.000 0.487 33 R N 0.920 121.309 120.500 -0.185 0.000 2.127 33 R HA -0.130 4.211 4.340 0.001 0.000 0.238 33 R C 2.276 178.368 176.300 -0.347 0.000 1.134 33 R CA 1.715 57.477 56.100 -0.562 0.000 0.975 33 R CB -0.201 29.579 30.300 -0.867 0.000 0.865 33 R HN 0.576 nan 8.270 nan 0.000 0.447 34 K N -0.591 119.684 120.400 -0.208 0.000 2.362 34 K HA -0.054 4.267 4.320 0.001 0.000 0.200 34 K C 1.481 178.018 176.600 -0.104 0.000 1.046 34 K CA 0.741 56.944 56.287 -0.141 0.000 0.952 34 K CB 0.238 32.681 32.500 -0.094 0.000 0.753 34 K HN 0.070 nan 8.250 nan 0.000 0.466 35 V N 1.330 121.187 119.914 -0.096 0.000 3.578 35 V HA 0.137 4.258 4.120 0.001 0.000 0.290 35 V C 0.247 176.319 176.094 -0.037 0.000 1.376 35 V CA 0.027 62.309 62.300 -0.030 0.000 1.083 35 V CB 0.152 31.976 31.823 0.003 0.000 0.911 35 V HN 0.132 nan 8.190 nan 0.000 0.433 36 I N 2.384 122.831 120.570 -0.204 0.000 2.206 36 I HA 0.260 4.431 4.170 0.001 0.000 0.292 36 I C -0.325 175.624 176.117 -0.279 0.000 1.156 36 I CA -0.049 60.977 61.300 -0.456 0.000 1.356 36 I CB 0.339 38.021 38.000 -0.531 0.000 1.494 36 I HN 0.111 nan 8.210 nan 0.000 0.601 37 V N 2.824 122.692 119.914 -0.076 0.000 3.130 37 V HA 0.664 4.785 4.120 0.001 0.000 0.310 37 V C -2.860 173.322 176.094 0.146 0.000 1.158 37 V CA -2.891 59.418 62.300 0.014 0.000 1.029 37 V CB 1.641 33.470 31.823 0.010 0.000 1.057 37 V HN 0.155 nan 8.190 nan 0.000 0.436 38 P HA 0.295 nan 4.420 nan 0.000 0.261 38 P C 1.028 178.396 177.300 0.114 0.000 1.183 38 P CA 2.142 65.314 63.100 0.120 0.000 0.761 38 P CB 0.549 32.290 31.700 0.068 0.000 0.785 39 G N 1.943 110.810 108.800 0.111 0.000 2.268 39 G HA2 -0.222 3.739 3.960 0.001 0.000 0.240 39 G HA3 -0.222 3.739 3.960 0.001 0.000 0.240 39 G C 0.449 175.386 174.900 0.061 0.000 1.010 39 G CA -0.128 45.010 45.100 0.063 0.000 0.618 39 G HN 0.484 nan 8.290 nan 0.000 0.516 40 K N 1.323 121.812 120.400 0.149 0.000 2.118 40 K HA 0.614 4.934 4.320 0.001 0.000 0.240 40 K C 0.837 177.397 176.600 -0.067 0.000 1.035 40 K CA 0.679 57.053 56.287 0.146 0.000 0.899 40 K CB 0.815 33.481 32.500 0.277 0.000 1.085 40 K HN 0.646 nan 8.250 nan 0.000 0.498 41 T N -3.977 110.498 114.554 -0.132 0.000 2.907 41 T HA 0.510 4.860 4.350 0.001 0.000 0.290 41 T C 1.016 175.501 174.700 -0.359 0.000 1.066 41 T CA -0.342 61.475 62.100 -0.472 0.000 1.012 41 T CB 1.636 70.401 68.868 -0.172 0.000 1.184 41 T HN 0.360 nan 8.240 nan 0.000 0.522 42 A N 0.169 122.740 122.820 -0.415 0.000 2.019 42 A HA 0.003 4.324 4.320 0.001 0.000 0.219 42 A C 1.896 179.517 177.584 0.062 0.000 1.164 42 A CA 1.127 53.150 52.037 -0.025 0.000 0.644 42 A CB -1.224 17.756 19.000 -0.033 0.000 0.805 42 A HN 0.914 nan 8.150 nan 0.000 0.449 43 W N 0.995 122.229 121.300 -0.109 0.000 2.402 43 W HA -0.129 4.532 4.660 0.001 0.000 0.286 43 W C 0.702 177.208 176.519 -0.022 0.000 1.221 43 W CA 1.530 58.833 57.345 -0.069 0.000 1.257 43 W CB -0.086 29.330 29.460 -0.074 0.000 1.120 43 W HN 0.412 nan 8.180 nan 0.000 0.551 44 D N 0.426 120.818 120.400 -0.014 0.000 2.178 44 D HA -0.158 4.483 4.640 0.001 0.000 0.201 44 D C 2.252 178.482 176.300 -0.116 0.000 0.980 44 D CA 1.275 55.238 54.000 -0.061 0.000 0.842 44 D CB -0.359 40.479 40.800 0.063 0.000 0.948 44 D HN 0.088 nan 8.370 nan 0.000 0.472 45 V N 0.995 120.881 119.914 -0.046 0.000 2.323 45 V HA -0.214 3.906 4.120 0.001 0.000 0.244 45 V C 2.491 178.462 176.094 -0.205 0.000 1.041 45 V CA 1.648 63.911 62.300 -0.062 0.000 1.025 45 V CB -0.338 31.515 31.823 0.051 0.000 0.656 45 V HN 0.091 nan 8.190 nan 0.000 0.451 46 E N 0.573 120.591 120.200 -0.304 0.000 2.058 46 E HA -0.223 4.127 4.350 0.001 0.000 0.194 46 E C 2.155 178.444 176.600 -0.519 0.000 0.997 46 E CA 2.361 58.508 56.400 -0.422 0.000 0.801 46 E CB -0.575 28.766 29.700 -0.599 0.000 0.746 46 E HN 0.542 nan 8.360 nan 0.000 0.450 47 T N 1.356 115.494 114.554 -0.693 0.000 2.684 47 T HA -0.153 4.197 4.350 0.001 0.000 0.267 47 T C 1.750 176.269 174.700 -0.301 0.000 1.036 47 T CA 1.293 63.083 62.100 -0.516 0.000 1.148 47 T CB -0.386 68.194 68.868 -0.481 0.000 0.863 47 T HN 0.184 nan 8.240 nan 0.000 0.436 48 L N 1.092 122.162 121.223 -0.255 0.000 2.046 48 L HA -0.098 4.243 4.340 0.001 0.000 0.208 48 L C 2.502 179.226 176.870 -0.243 0.000 1.077 48 L CA 1.433 56.158 54.840 -0.191 0.000 0.747 48 L CB -0.485 41.488 42.059 -0.142 0.000 0.896 48 L HN 0.152 nan 8.230 nan 0.000 0.432 49 V N 0.501 120.220 119.914 -0.325 0.000 2.332 49 V HA -0.341 3.779 4.120 0.001 0.000 0.248 49 V C 2.572 178.319 176.094 -0.578 0.000 1.055 49 V CA 1.819 63.800 62.300 -0.531 0.000 1.038 49 V CB -0.419 31.053 31.823 -0.586 0.000 0.651 49 V HN 0.413 nan 8.190 nan 0.000 0.450 50 L N -0.322 120.681 121.223 -0.367 0.000 2.042 50 L HA -0.227 4.113 4.340 0.001 0.000 0.210 50 L C 2.608 179.416 176.870 -0.103 0.000 1.076 50 L CA 1.807 56.527 54.840 -0.200 0.000 0.749 50 L CB -0.635 41.337 42.059 -0.144 0.000 0.893 50 L HN 0.444 nan 8.230 nan 0.000 0.432 51 E N 0.201 120.330 120.200 -0.118 0.000 2.047 51 E HA -0.214 4.137 4.350 0.001 0.000 0.191 51 E C 2.267 178.855 176.600 -0.020 0.000 0.987 51 E CA 1.212 57.580 56.400 -0.054 0.000 0.799 51 E CB -0.151 29.512 29.700 -0.061 0.000 0.752 51 E HN 0.483 nan 8.360 nan 0.000 0.449 52 I N 0.685 121.221 120.570 -0.057 0.000 2.179 52 I HA -0.262 3.909 4.170 0.001 0.000 0.242 52 I C 2.268 178.499 176.117 0.190 0.000 1.088 52 I CA 1.327 62.641 61.300 0.022 0.000 1.357 52 I CB -0.292 37.689 38.000 -0.032 0.000 1.051 52 I HN 0.093 nan 8.210 nan 0.000 0.409 53 F N 0.929 120.852 119.950 -0.044 0.000 2.134 53 F HA -0.270 4.258 4.527 0.001 0.000 0.299 53 F C 2.743 178.530 175.800 -0.022 0.000 1.097 53 F CA 0.950 58.927 58.000 -0.038 0.000 1.264 53 F CB -0.260 38.713 39.000 -0.045 0.000 1.001 53 F HN 0.038 nan 8.300 nan 0.000 0.479 54 K N 1.384 121.891 120.400 0.179 0.000 2.009 54 K HA -0.210 4.110 4.320 0.001 0.000 0.210 54 K C 1.861 178.504 176.600 0.072 0.000 1.049 54 K CA 1.570 57.915 56.287 0.097 0.000 0.929 54 K CB -0.111 32.425 32.500 0.061 0.000 0.714 54 K HN 0.154 nan 8.250 nan 0.000 0.440 55 K N 0.453 120.890 120.400 0.062 0.000 2.103 55 K HA -0.117 4.204 4.320 0.001 0.000 0.207 55 K C 1.902 178.524 176.600 0.037 0.000 1.048 55 K CA 1.264 57.575 56.287 0.040 0.000 0.930 55 K CB -0.097 32.420 32.500 0.029 0.000 0.716 55 K HN 0.251 nan 8.250 nan 0.000 0.444 56 L N 1.458 122.714 121.223 0.055 0.000 2.591 56 L HA 0.087 4.427 4.340 0.001 0.000 0.228 56 L C 0.152 177.022 176.870 -0.000 0.000 1.133 56 L CA -0.154 54.695 54.840 0.015 0.000 0.880 56 L CB -0.460 41.608 42.059 0.015 0.000 1.033 56 L HN 0.305 nan 8.230 nan 0.000 0.450 57 R N -0.769 119.753 120.500 0.037 0.000 3.209 57 R HA -0.160 4.181 4.340 0.001 0.000 0.252 57 R C -1.482 174.868 176.300 0.083 0.000 0.958 57 R CA 0.011 56.148 56.100 0.060 0.000 0.651 57 R CB -2.555 27.794 30.300 0.081 0.000 1.142 57 R HN 0.155 nan 8.270 nan 0.000 0.441 58 V N 0.820 120.735 119.914 0.003 0.000 3.078 58 V HA 0.548 4.668 4.120 0.001 0.000 0.311 58 V C -0.314 175.700 176.094 -0.135 0.000 1.138 58 V CA -0.945 61.300 62.300 -0.092 0.000 1.007 58 V CB 2.539 34.180 31.823 -0.304 0.000 1.045 58 V HN 0.434 nan 8.190 nan 0.000 0.432 59 K N 4.098 124.395 120.400 -0.171 0.000 2.203 59 K HA 0.534 4.855 4.320 0.001 0.000 0.251 59 K C -2.687 173.867 176.600 -0.077 0.000 0.944 59 K CA -1.876 54.369 56.287 -0.070 0.000 0.829 59 K CB 2.083 34.558 32.500 -0.041 0.000 1.125 59 K HN 0.391 nan 8.250 nan 0.000 0.430 60 P HA -0.003 nan 4.420 nan 0.000 0.271 60 P C -0.310 177.072 177.300 0.136 0.000 1.233 60 P CA 0.206 63.453 63.100 0.245 0.000 0.764 60 P CB 1.188 33.054 31.700 0.276 0.000 0.825 61 A N 3.816 126.680 122.820 0.073 0.000 2.016 61 A HA -0.042 4.278 4.320 0.001 0.000 0.217 61 A C 1.814 179.628 177.584 0.383 0.000 1.162 61 A CA 0.777 52.948 52.037 0.224 0.000 0.662 61 A CB -1.109 18.060 19.000 0.283 0.000 0.812 61 A HN 0.543 nan 8.150 nan 0.000 0.450 62 F N -0.310 119.723 119.950 0.139 0.000 2.416 62 F HA 0.056 4.584 4.527 0.001 0.000 0.296 62 F C 1.190 177.173 175.800 0.305 0.000 1.099 62 F CA 0.140 58.223 58.000 0.138 0.000 1.427 62 F CB 0.117 39.165 39.000 0.080 0.000 1.079 62 F HN 0.022 nan 8.300 nan 0.000 0.536 63 K N 0.773 121.435 120.400 0.437 0.000 2.351 63 K HA 0.200 4.521 4.320 0.001 0.000 0.287 63 K C 0.767 177.511 176.600 0.239 0.000 1.068 63 K CA 0.812 57.271 56.287 0.287 0.000 0.998 63 K CB 0.099 32.711 32.500 0.186 0.000 0.968 63 K HN 0.325 nan 8.250 nan 0.000 0.464 64 G N 3.372 112.295 108.800 0.205 0.000 2.194 64 G HA2 -0.308 3.652 3.960 0.001 0.000 0.236 64 G HA3 -0.308 3.652 3.960 0.001 0.000 0.236 64 G C -0.434 174.609 174.900 0.239 0.000 0.987 64 G CA -0.007 45.195 45.100 0.171 0.000 0.635 64 G HN 0.660 nan 8.290 nan 0.000 0.520 65 Y N 1.897 122.317 120.300 0.200 0.000 2.587 65 Y HA 0.381 4.931 4.550 0.001 0.000 0.344 65 Y C 1.450 177.475 175.900 0.208 0.000 1.061 65 Y CA 0.718 58.931 58.100 0.188 0.000 1.370 65 Y CB 0.304 38.874 38.460 0.183 0.000 1.163 65 Y HN 1.296 nan 8.280 nan 0.000 0.527 66 G N 4.062 112.735 108.800 -0.212 0.000 2.283 66 G HA2 -0.110 3.850 3.960 0.001 0.000 0.280 66 G HA3 -0.110 3.850 3.960 0.001 0.000 0.280 66 G C 1.042 176.058 174.900 0.193 0.000 1.029 66 G CA 0.700 45.750 45.100 -0.083 0.000 0.840 66 G HN 2.035 nan 8.290 nan 0.000 0.505 67 G N -1.946 106.965 108.800 0.186 0.000 2.225 67 G HA2 -0.231 3.730 3.960 0.001 0.000 0.254 67 G HA3 -0.231 3.730 3.960 0.001 0.000 0.254 67 G C 0.547 175.622 174.900 0.292 0.000 0.988 67 G CA 0.605 45.847 45.100 0.236 0.000 0.625 67 G HN 1.840 nan 8.290 nan 0.000 0.527 68 Y N 2.087 122.483 120.300 0.159 0.000 2.712 68 Y HA 0.356 4.906 4.550 0.001 0.000 0.333 68 Y C 1.653 177.449 175.900 -0.174 0.000 1.225 68 Y CA 1.153 59.105 58.100 -0.247 0.000 1.499 68 Y CB 0.611 38.811 38.460 -0.434 0.000 1.288 68 Y HN 0.174 nan 8.280 nan 0.000 0.575 69 K N 4.568 124.436 120.400 -0.886 0.000 2.374 69 K HA 0.099 4.420 4.320 0.001 0.000 0.196 69 K C -1.075 174.893 176.600 -1.053 0.000 1.023 69 K CA 0.207 55.973 56.287 -0.869 0.000 1.103 69 K CB 0.362 32.278 32.500 -0.974 0.000 0.848 69 K HN 0.479 nan 8.250 nan 0.000 0.528 70 Y N -1.362 118.675 120.300 -0.439 0.000 2.630 70 Y HA 0.411 4.961 4.550 0.001 0.000 0.337 70 Y C 1.050 177.113 175.900 0.271 0.000 1.051 70 Y CA -1.105 56.970 58.100 -0.042 0.000 1.121 70 Y CB 1.173 39.601 38.460 -0.054 0.000 1.299 70 Y HN -0.240 nan 8.280 nan 0.000 0.498 71 A N -0.246 122.782 122.820 0.347 0.000 2.123 71 A HA 0.189 4.510 4.320 0.001 0.000 0.214 71 A C 0.665 178.394 177.584 0.242 0.000 1.152 71 A CA 1.198 53.378 52.037 0.238 0.000 0.728 71 A CB -0.120 18.907 19.000 0.046 0.000 0.814 71 A HN 0.604 nan 8.150 nan 0.000 0.464 72 T N -1.613 113.155 114.554 0.357 0.000 2.896 72 T HA 0.494 4.844 4.350 0.001 0.000 0.297 72 T C -1.380 173.570 174.700 0.416 0.000 1.108 72 T CA -0.399 61.875 62.100 0.289 0.000 1.004 72 T CB 1.240 70.139 68.868 0.052 0.000 1.159 72 T HN 0.137 nan 8.240 nan 0.000 0.499 73 C N 2.488 121.990 119.300 0.336 0.000 2.417 73 C HA 0.829 5.290 4.460 0.001 0.000 0.324 73 C C -0.412 174.673 174.990 0.159 0.000 1.240 73 C CA -0.731 58.438 59.018 0.253 0.000 1.632 73 C CB 0.660 28.517 27.740 0.195 0.000 2.241 73 C HN 0.649 nan 8.230 nan 0.000 0.499 74 V N 3.481 123.470 119.914 0.125 0.000 2.443 74 V HA 0.488 4.609 4.120 0.001 0.000 0.293 74 V C -0.343 175.818 176.094 0.112 0.000 1.021 74 V CA -0.007 62.363 62.300 0.117 0.000 0.848 74 V CB 1.822 33.733 31.823 0.146 0.000 0.998 74 V HN 0.984 nan 8.190 nan 0.000 0.424 75 S N 4.020 119.777 115.700 0.095 0.000 2.552 75 S HA 0.662 5.133 4.470 0.001 0.000 0.314 75 S C -0.416 174.232 174.600 0.080 0.000 1.099 75 S CA -0.534 57.713 58.200 0.078 0.000 1.070 75 S CB 1.831 65.058 63.200 0.045 0.000 0.998 75 S HN 0.411 nan 8.310 nan 0.000 0.474 76 V N 4.609 124.581 119.914 0.096 0.000 2.483 76 V HA 0.435 4.555 4.120 0.001 0.000 0.295 76 V C 0.751 176.889 176.094 0.073 0.000 1.035 76 V CA -0.575 61.787 62.300 0.103 0.000 0.896 76 V CB 1.227 33.142 31.823 0.153 0.000 0.986 76 V HN 0.984 nan 8.190 nan 0.000 0.447 77 N N 3.241 121.980 118.700 0.066 0.000 1.518 77 N HA -0.286 4.455 4.740 0.001 0.000 0.146 77 N C 1.593 177.134 175.510 0.051 0.000 0.621 77 N CA 1.993 55.078 53.050 0.058 0.000 1.108 77 N CB -0.727 37.796 38.487 0.061 0.000 1.310 77 N HN 0.977 nan 8.380 nan 0.000 0.457 78 E N 3.079 123.309 120.200 0.049 0.000 2.472 78 E HA -0.086 4.265 4.350 0.001 0.000 0.200 78 E C -0.339 176.284 176.600 0.039 0.000 1.046 78 E CA 0.901 57.327 56.400 0.044 0.000 0.871 78 E CB -0.475 29.248 29.700 0.038 0.000 0.806 78 E HN 0.652 nan 8.360 nan 0.000 0.533 79 E N 0.962 121.185 120.200 0.039 0.000 2.257 79 E HA 0.125 4.476 4.350 0.001 0.000 0.278 79 E C 0.707 177.309 176.600 0.003 0.000 1.049 79 E CA -0.296 56.123 56.400 0.031 0.000 0.876 79 E CB 1.908 31.636 29.700 0.047 0.000 1.035 79 E HN -0.055 nan 8.360 nan 0.000 0.419 80 V N 3.462 123.355 119.914 -0.035 0.000 2.341 80 V HA -0.040 4.080 4.120 0.001 0.000 0.240 80 V C 0.753 176.715 176.094 -0.219 0.000 1.035 80 V CA 0.816 63.055 62.300 -0.102 0.000 1.033 80 V CB 0.039 31.807 31.823 -0.092 0.000 0.678 80 V HN 0.586 nan 8.190 nan 0.000 0.464 81 V N -4.100 115.614 119.914 -0.332 0.000 3.206 81 V HA 0.581 4.702 4.120 0.001 0.000 0.305 81 V C 0.003 175.935 176.094 -0.270 0.000 1.257 81 V CA -0.691 61.339 62.300 -0.451 0.000 1.057 81 V CB 1.332 32.546 31.823 -1.016 0.000 1.075 81 V HN 0.603 nan 8.190 nan 0.000 0.443 82 H N -0.810 118.196 119.070 -0.106 0.000 2.958 82 H HA -0.144 4.413 4.556 0.001 0.000 0.274 82 H C 0.906 176.309 175.328 0.125 0.000 1.184 82 H CA 0.261 56.303 56.048 -0.011 0.000 1.143 82 H CB -0.992 28.835 29.762 0.108 0.000 1.297 82 H HN 1.328 nan 8.280 nan 0.000 0.356 83 G N 1.049 109.963 108.800 0.189 0.000 2.398 83 G HA2 0.366 4.326 3.960 0.001 0.000 0.246 83 G HA3 0.366 4.326 3.960 0.001 0.000 0.246 83 G C 0.430 175.414 174.900 0.140 0.000 1.289 83 G CA -0.584 44.609 45.100 0.156 0.000 0.869 83 G HN 0.220 nan 8.290 nan 0.000 0.543 84 L N 4.188 125.457 121.223 0.077 0.000 2.367 84 L HA 0.224 4.564 4.340 0.001 0.000 0.275 84 L C -1.541 175.210 176.870 -0.198 0.000 1.129 84 L CA -1.587 53.182 54.840 -0.119 0.000 0.839 84 L CB 1.462 43.442 42.059 -0.132 0.000 1.133 84 L HN 0.394 nan 8.230 nan 0.000 0.453 85 P HA 0.166 nan 4.420 nan 0.000 0.226 85 P C -0.498 176.769 177.300 -0.055 0.000 1.783 85 P CA -0.006 63.005 63.100 -0.148 0.000 0.980 85 P CB -0.105 31.526 31.700 -0.114 0.000 1.967 86 L N 1.320 122.489 121.223 -0.090 0.000 2.375 86 L HA 0.249 4.589 4.340 0.001 0.000 0.271 86 L C 1.968 178.830 176.870 -0.012 0.000 1.107 86 L CA -0.646 54.161 54.840 -0.055 0.000 0.806 86 L CB 0.726 42.729 42.059 -0.094 0.000 1.146 86 L HN 0.032 nan 8.230 nan 0.000 0.447 87 K N 1.104 121.470 120.400 -0.056 0.000 2.074 87 K HA -0.204 4.117 4.320 0.001 0.000 0.209 87 K C 1.431 177.979 176.600 -0.086 0.000 1.048 87 K CA 1.635 57.888 56.287 -0.057 0.000 0.926 87 K CB 0.039 32.428 32.500 -0.185 0.000 0.713 87 K HN 0.523 nan 8.250 nan 0.000 0.444 88 E N 0.917 121.059 120.200 -0.096 0.000 2.401 88 E HA -0.097 4.253 4.350 0.001 0.000 0.199 88 E C 0.232 176.772 176.600 -0.099 0.000 1.023 88 E CA 0.730 57.079 56.400 -0.085 0.000 0.859 88 E CB 0.024 29.683 29.700 -0.068 0.000 0.780 88 E HN 0.079 nan 8.360 nan 0.000 0.523 89 K N 1.256 121.579 120.400 -0.129 0.000 2.206 89 K HA 0.194 4.515 4.320 0.001 0.000 0.268 89 K C -1.147 175.235 176.600 -0.362 0.000 1.111 89 K CA -0.238 55.944 56.287 -0.176 0.000 0.955 89 K CB 0.330 32.747 32.500 -0.138 0.000 1.406 89 K HN -0.147 nan 8.250 nan 0.000 0.427 90 V N 5.785 125.528 119.914 -0.284 0.000 2.407 90 V HA 0.284 4.405 4.120 0.001 0.000 0.278 90 V C -0.032 175.908 176.094 -0.256 0.000 1.037 90 V CA -0.706 61.395 62.300 -0.330 0.000 0.900 90 V CB 0.552 32.291 31.823 -0.140 0.000 0.983 90 V HN 0.490 nan 8.190 nan 0.000 0.459 91 F N 4.524 124.487 119.950 0.021 0.000 2.471 91 F HA 0.416 4.943 4.527 0.001 0.000 0.353 91 F C 0.822 176.633 175.800 0.017 0.000 1.113 91 F CA -0.232 57.780 58.000 0.019 0.000 1.262 91 F CB 0.567 39.578 39.000 0.018 0.000 1.146 91 F HN 0.317 nan 8.300 nan 0.000 0.578 92 K N 1.134 121.665 120.400 0.217 0.000 2.350 92 K HA 0.307 4.628 4.320 0.001 0.000 0.241 92 K C -0.913 175.751 176.600 0.106 0.000 0.994 92 K CA -1.294 55.066 56.287 0.123 0.000 0.839 92 K CB 1.474 34.024 32.500 0.084 0.000 1.244 92 K HN 0.476 nan 8.250 nan 0.000 0.443 93 E N 0.141 120.384 120.200 0.072 0.000 2.465 93 E HA 0.188 4.538 4.350 0.001 0.000 0.260 93 E C 0.853 177.482 176.600 0.049 0.000 0.980 93 E CA 1.693 58.124 56.400 0.052 0.000 0.927 93 E CB -0.132 29.591 29.700 0.039 0.000 0.934 93 E HN 0.732 nan 8.360 nan 0.000 0.459 94 G N 3.902 112.727 108.800 0.042 0.000 2.225 94 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 94 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 94 G C -0.117 174.813 174.900 0.050 0.000 0.988 94 G CA 0.077 45.203 45.100 0.043 0.000 0.625 94 G HN 0.647 nan 8.290 nan 0.000 0.527 95 D N 0.621 121.058 120.400 0.062 0.000 2.443 95 D HA 0.364 5.004 4.640 0.001 0.000 0.239 95 D C 1.017 177.347 176.300 0.051 0.000 1.136 95 D CA 0.329 54.374 54.000 0.074 0.000 0.879 95 D CB 0.596 41.470 40.800 0.123 0.000 1.195 95 D HN 0.370 nan 8.370 nan 0.000 0.443 96 I N 2.019 122.621 120.570 0.053 0.000 2.331 96 I HA 0.197 4.368 4.170 0.001 0.000 0.292 96 I C -0.285 175.847 176.117 0.025 0.000 0.998 96 I CA -0.709 60.612 61.300 0.035 0.000 1.267 96 I CB 1.373 39.398 38.000 0.042 0.000 1.386 96 I HN -0.105 nan 8.210 nan 0.000 0.476 97 V N 5.275 125.181 119.914 -0.014 0.000 2.483 97 V HA 0.314 4.435 4.120 0.001 0.000 0.297 97 V C -0.179 175.857 176.094 -0.096 0.000 1.027 97 V CA -0.450 61.835 62.300 -0.025 0.000 0.855 97 V CB 1.902 33.656 31.823 -0.115 0.000 0.995 97 V HN 0.730 nan 8.190 nan 0.000 0.424 98 S N 3.698 119.351 115.700 -0.078 0.000 2.451 98 S HA 0.703 5.174 4.470 0.001 0.000 0.301 98 S C -0.378 174.159 174.600 -0.106 0.000 1.116 98 S CA -0.551 57.550 58.200 -0.165 0.000 1.093 98 S CB 1.753 64.901 63.200 -0.088 0.000 1.017 98 S HN 0.467 nan 8.310 nan 0.000 0.482 99 V N 3.213 123.008 119.914 -0.198 0.000 2.448 99 V HA 0.485 4.606 4.120 0.001 0.000 0.295 99 V C -0.627 175.391 176.094 -0.128 0.000 1.025 99 V CA -0.728 61.510 62.300 -0.104 0.000 0.859 99 V CB 1.818 33.585 31.823 -0.094 0.000 0.988 99 V HN 0.794 nan 8.190 nan 0.000 0.431 100 D N 3.171 123.583 120.400 0.020 0.000 2.505 100 D HA 0.706 5.346 4.640 0.001 0.000 0.249 100 D C -1.298 175.119 176.300 0.196 0.000 1.082 100 D CA -0.234 53.832 54.000 0.110 0.000 0.839 100 D CB 2.210 43.176 40.800 0.278 0.000 1.317 100 D HN 0.407 nan 8.370 nan 0.000 0.497 101 V N 2.153 122.069 119.914 0.002 0.000 3.120 101 V HA 0.908 5.029 4.120 0.001 0.000 0.303 101 V C -0.631 175.115 176.094 -0.579 0.000 1.238 101 V CA -0.131 61.922 62.300 -0.412 0.000 1.008 101 V CB 2.019 33.735 31.823 -0.179 0.000 1.064 101 V HN 0.663 nan 8.190 nan 0.000 0.434 102 G N 2.507 110.688 108.800 -1.032 0.000 2.619 102 G HA2 0.958 4.918 3.960 0.001 0.000 0.296 102 G HA3 0.958 4.918 3.960 0.001 0.000 0.296 102 G C -1.162 173.588 174.900 -0.250 0.000 1.334 102 G CA -0.174 44.645 45.100 -0.468 0.000 0.934 102 G HN 1.498 nan 8.290 nan 0.000 0.476 103 A N -0.488 122.201 122.820 -0.218 0.000 2.498 103 A HA 0.849 5.169 4.320 0.001 0.000 0.298 103 A C -1.291 176.109 177.584 -0.308 0.000 1.075 103 A CA -0.778 51.014 52.037 -0.409 0.000 0.714 103 A CB 2.163 20.687 19.000 -0.794 0.000 1.299 103 A HN 1.884 nan 8.150 nan 0.000 0.407 104 V N 1.537 121.227 119.914 -0.374 0.000 2.588 104 V HA 0.739 4.859 4.120 0.001 0.000 0.304 104 V C -2.023 173.903 176.094 -0.279 0.000 1.042 104 V CA -0.524 61.460 62.300 -0.528 0.000 0.877 104 V CB 1.692 32.995 31.823 -0.866 0.000 0.996 104 V HN 1.034 nan 8.190 nan 0.000 0.425 105 Y N 5.241 125.328 120.300 -0.355 0.000 2.327 105 Y HA 0.441 4.992 4.550 0.001 0.000 0.325 105 Y C 0.388 176.175 175.900 -0.189 0.000 0.999 105 Y CA -0.603 57.356 58.100 -0.235 0.000 1.195 105 Y CB 1.474 39.817 38.460 -0.194 0.000 1.132 105 Y HN 0.872 nan 8.280 nan 0.000 0.455 106 Q N 4.611 124.018 119.800 -0.655 0.000 2.453 106 Q HA -0.271 4.070 4.340 0.001 0.000 0.294 106 Q C 1.073 176.929 176.000 -0.239 0.000 1.295 106 Q CA 1.292 56.815 55.803 -0.467 0.000 0.853 106 Q CB -1.489 26.927 28.738 -0.536 0.000 1.193 106 Q HN 1.384 nan 8.270 nan 0.000 0.461 107 G N -1.728 106.937 108.800 -0.225 0.000 2.199 107 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 107 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 107 G C -0.076 174.774 174.900 -0.083 0.000 0.982 107 G CA 0.191 45.218 45.100 -0.122 0.000 0.632 107 G HN 0.264 nan 8.290 nan 0.000 0.529 108 L N 0.253 121.391 121.223 -0.141 0.000 2.329 108 L HA 0.705 5.045 4.340 0.001 0.000 0.279 108 L C 0.111 176.891 176.870 -0.150 0.000 1.014 108 L CA -1.088 53.740 54.840 -0.020 0.000 0.814 108 L CB 1.057 43.137 42.059 0.036 0.000 1.257 108 L HN 0.123 nan 8.230 nan 0.000 0.424 109 Y N 0.456 120.759 120.300 0.005 0.000 2.534 109 Y HA 0.745 5.295 4.550 0.001 0.000 0.329 109 Y C 0.845 176.731 175.900 -0.023 0.000 1.154 109 Y CA -0.695 57.394 58.100 -0.017 0.000 1.192 109 Y CB 2.029 40.477 38.460 -0.020 0.000 1.275 109 Y HN 0.591 nan 8.280 nan 0.000 0.491 110 G N 0.614 109.484 108.800 0.116 0.000 2.719 110 G HA2 0.485 4.446 3.960 0.001 0.000 0.298 110 G HA3 0.485 4.446 3.960 0.001 0.000 0.298 110 G C -2.304 172.631 174.900 0.057 0.000 1.411 110 G CA -0.526 44.604 45.100 0.050 0.000 0.991 110 G HN 0.429 nan 8.290 nan 0.000 0.509 111 D N -0.256 120.187 120.400 0.071 0.000 2.990 111 D HA 0.750 5.390 4.640 0.001 0.000 0.227 111 D C -0.306 176.044 176.300 0.083 0.000 1.249 111 D CA 0.162 54.222 54.000 0.101 0.000 0.891 111 D CB 2.092 43.017 40.800 0.207 0.000 1.647 111 D HN 0.774 nan 8.370 nan 0.000 0.530 112 A N 1.293 124.144 122.820 0.052 0.000 2.588 112 A HA 0.998 5.318 4.320 0.001 0.000 0.290 112 A C -1.586 175.936 177.584 -0.103 0.000 1.136 112 A CA -0.138 51.892 52.037 -0.011 0.000 0.681 112 A CB 1.508 20.517 19.000 0.015 0.000 1.282 112 A HN 0.925 nan 8.150 nan 0.000 0.421 113 A N -0.804 121.853 122.820 -0.271 0.000 2.604 113 A HA 0.831 5.152 4.320 0.001 0.000 0.295 113 A C -0.873 176.351 177.584 -0.599 0.000 1.067 113 A CA 0.058 51.813 52.037 -0.470 0.000 0.683 113 A CB 1.083 19.552 19.000 -0.886 0.000 1.281 113 A HN 2.377 nan 8.150 nan 0.000 0.407 114 V N -1.824 117.649 119.914 -0.734 0.000 3.049 114 V HA 0.949 5.070 4.120 0.001 0.000 0.309 114 V C -0.569 174.784 176.094 -1.235 0.000 1.148 114 V CA -0.549 61.106 62.300 -1.076 0.000 0.990 114 V CB 1.533 32.840 31.823 -0.860 0.000 1.039 114 V HN 0.960 nan 8.190 nan 0.000 0.430 115 T N 2.731 116.336 114.554 -1.581 0.000 2.824 115 T HA 0.712 5.062 4.350 0.001 0.000 0.282 115 T C -1.196 173.197 174.700 -0.512 0.000 0.993 115 T CA -0.119 61.474 62.100 -0.844 0.000 0.967 115 T CB 1.081 69.587 68.868 -0.602 0.000 0.960 115 T HN 0.676 nan 8.240 nan 0.000 0.441 116 Y N 1.175 121.381 120.300 -0.155 0.000 2.549 116 Y HA 0.663 5.213 4.550 0.001 0.000 0.339 116 Y C 0.090 175.942 175.900 -0.081 0.000 1.053 116 Y CA -1.445 56.601 58.100 -0.091 0.000 1.105 116 Y CB 1.660 40.036 38.460 -0.139 0.000 1.258 116 Y HN 0.415 nan 8.280 nan 0.000 0.478 117 I N 2.065 122.714 120.570 0.132 0.000 2.404 117 I HA 0.258 4.428 4.170 0.001 0.000 0.293 117 I C -0.879 175.240 176.117 0.003 0.000 0.992 117 I CA -0.993 60.338 61.300 0.053 0.000 1.149 117 I CB 1.668 39.701 38.000 0.056 0.000 1.315 117 I HN 0.218 nan 8.210 nan 0.000 0.446 118 V N 6.984 126.886 119.914 -0.020 0.000 2.387 118 V HA 0.386 4.507 4.120 0.001 0.000 0.260 118 V C 1.040 177.131 176.094 -0.006 0.000 1.054 118 V CA 0.769 63.045 62.300 -0.040 0.000 0.967 118 V CB -0.433 31.376 31.823 -0.022 0.000 1.036 118 V HN 1.159 nan 8.190 nan 0.000 0.481 119 G N 5.468 114.260 108.800 -0.015 0.000 2.536 119 G HA2 -0.197 3.763 3.960 0.001 0.000 0.280 119 G HA3 -0.197 3.763 3.960 0.001 0.000 0.280 119 G C -0.101 174.804 174.900 0.009 0.000 1.152 119 G CA -0.011 45.088 45.100 -0.001 0.000 0.970 119 G HN 0.608 nan 8.290 nan 0.000 0.549 120 E N 0.557 120.767 120.200 0.017 0.000 2.238 120 E HA 0.681 5.031 4.350 0.001 0.000 0.267 120 E C -0.069 176.548 176.600 0.029 0.000 0.887 120 E CA 0.002 56.416 56.400 0.022 0.000 0.769 120 E CB 1.925 31.637 29.700 0.020 0.000 1.187 120 E HN 0.631 nan 8.360 nan 0.000 0.416 121 T N 0.477 115.052 114.554 0.035 0.000 2.742 121 T HA 0.345 4.695 4.350 0.001 0.000 0.282 121 T C -1.107 173.618 174.700 0.042 0.000 1.025 121 T CA -0.660 61.464 62.100 0.041 0.000 1.020 121 T CB 0.733 69.630 68.868 0.048 0.000 1.317 121 T HN 0.486 nan 8.240 nan 0.000 0.538 122 D N 0.855 121.283 120.400 0.047 0.000 2.371 122 D HA 0.246 4.886 4.640 0.001 0.000 0.242 122 D C 0.975 177.308 176.300 0.056 0.000 1.218 122 D CA -0.452 53.576 54.000 0.047 0.000 0.945 122 D CB 0.564 41.392 40.800 0.048 0.000 1.137 122 D HN 0.315 nan 8.370 nan 0.000 0.464 123 E N -0.070 120.162 120.200 0.054 0.000 2.085 123 E HA -0.212 4.139 4.350 0.001 0.000 0.194 123 E C 1.922 178.578 176.600 0.093 0.000 0.994 123 E CA 0.891 57.328 56.400 0.062 0.000 0.801 123 E CB -0.326 29.405 29.700 0.051 0.000 0.743 123 E HN 0.453 nan 8.360 nan 0.000 0.453 124 R N 0.675 121.235 120.500 0.100 0.000 2.094 124 R HA -0.112 4.229 4.340 0.001 0.000 0.239 124 R C 2.344 178.758 176.300 0.190 0.000 1.137 124 R CA 2.098 58.290 56.100 0.153 0.000 0.943 124 R CB -1.222 29.143 30.300 0.109 0.000 0.850 124 R HN 0.252 nan 8.270 nan 0.000 0.433 125 G N 0.251 109.128 108.800 0.128 0.000 2.440 125 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 125 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 125 G C 1.250 176.202 174.900 0.087 0.000 1.154 125 G CA 1.133 46.297 45.100 0.108 0.000 0.767 125 G HN 0.415 nan 8.290 nan 0.000 0.552 126 K N 0.132 120.579 120.400 0.079 0.000 2.097 126 K HA -0.003 4.318 4.320 0.001 0.000 0.205 126 K C 2.320 178.950 176.600 0.050 0.000 1.050 126 K CA 1.182 57.505 56.287 0.060 0.000 0.938 126 K CB -0.082 32.450 32.500 0.053 0.000 0.718 126 K HN 0.468 nan 8.250 nan 0.000 0.442 127 E N 1.042 121.294 120.200 0.087 0.000 2.107 127 E HA -0.176 4.174 4.350 0.001 0.000 0.191 127 E C 1.978 178.532 176.600 -0.077 0.000 0.982 127 E CA 0.464 56.914 56.400 0.084 0.000 0.809 127 E CB 0.053 29.890 29.700 0.228 0.000 0.756 127 E HN 0.123 nan 8.360 nan 0.000 0.459 128 L N 0.636 121.805 121.223 -0.089 0.000 1.970 128 L HA -0.190 4.150 4.340 0.001 0.000 0.212 128 L C 2.265 178.979 176.870 -0.260 0.000 1.071 128 L CA 1.693 56.272 54.840 -0.434 0.000 0.751 128 L CB -0.748 41.269 42.059 -0.070 0.000 0.889 128 L HN 0.073 nan 8.230 nan 0.000 0.432 129 V N 0.143 120.025 119.914 -0.054 0.000 2.287 129 V HA -0.313 3.808 4.120 0.001 0.000 0.248 129 V C 2.797 178.875 176.094 -0.027 0.000 1.053 129 V CA 2.251 64.592 62.300 0.067 0.000 1.027 129 V CB -0.849 31.047 31.823 0.122 0.000 0.646 129 V HN 0.578 nan 8.190 nan 0.000 0.447 130 R N -0.199 120.255 120.500 -0.076 0.000 2.081 130 R HA -0.129 4.211 4.340 0.001 0.000 0.235 130 R C 2.202 178.386 176.300 -0.193 0.000 1.131 130 R CA 1.625 57.649 56.100 -0.128 0.000 0.960 130 R CB -0.360 29.899 30.300 -0.068 0.000 0.856 130 R HN 0.365 nan 8.270 nan 0.000 0.436 131 V N 0.456 120.245 119.914 -0.209 0.000 2.343 131 V HA -0.221 3.899 4.120 0.001 0.000 0.247 131 V C 2.076 178.035 176.094 -0.225 0.000 1.051 131 V CA 2.306 64.473 62.300 -0.222 0.000 1.036 131 V CB -0.359 31.261 31.823 -0.339 0.000 0.654 131 V HN 0.517 nan 8.190 nan 0.000 0.451 132 T N -0.448 113.972 114.554 -0.224 0.000 2.777 132 T HA -0.205 4.145 4.350 0.001 0.000 0.266 132 T C 2.013 176.502 174.700 -0.351 0.000 1.040 132 T CA 1.660 63.687 62.100 -0.122 0.000 1.141 132 T CB -0.237 68.707 68.868 0.127 0.000 0.868 132 T HN 0.419 nan 8.240 nan 0.000 0.444 133 R N 1.189 121.199 120.500 -0.818 0.000 2.081 133 R HA -0.087 4.253 4.340 0.001 0.000 0.235 133 R C 2.207 178.196 176.300 -0.519 0.000 1.131 133 R CA 1.571 56.935 56.100 -1.226 0.000 0.960 133 R CB -0.091 29.396 30.300 -1.356 0.000 0.856 133 R HN 0.459 nan 8.270 nan 0.000 0.436 134 E N -0.293 119.708 120.200 -0.332 0.000 2.150 134 E HA -0.140 4.210 4.350 0.001 0.000 0.193 134 E C 1.916 178.437 176.600 -0.133 0.000 0.985 134 E CA 1.087 57.375 56.400 -0.187 0.000 0.814 134 E CB 0.063 29.682 29.700 -0.134 0.000 0.752 134 E HN 0.159 nan 8.360 nan 0.000 0.466 135 V N 1.228 121.064 119.914 -0.130 0.000 2.626 135 V HA -0.175 3.946 4.120 0.001 0.000 0.252 135 V C 2.065 178.124 176.094 -0.059 0.000 1.067 135 V CA 1.020 63.275 62.300 -0.076 0.000 1.081 135 V CB -0.056 31.733 31.823 -0.056 0.000 0.686 135 V HN 0.207 nan 8.190 nan 0.000 0.468 136 L N 0.749 121.924 121.223 -0.080 0.000 2.027 136 L HA -0.157 4.184 4.340 0.001 0.000 0.206 136 L C 2.432 179.294 176.870 -0.012 0.000 1.074 136 L CA 2.755 57.578 54.840 -0.030 0.000 0.745 136 L CB -0.985 41.052 42.059 -0.036 0.000 0.898 136 L HN 0.565 nan 8.230 nan 0.000 0.433 137 E N -0.382 119.793 120.200 -0.043 0.000 2.118 137 E HA -0.319 4.031 4.350 0.001 0.000 0.195 137 E C 2.264 178.852 176.600 -0.019 0.000 0.992 137 E CA 1.594 57.983 56.400 -0.018 0.000 0.804 137 E CB -0.197 29.477 29.700 -0.044 0.000 0.741 137 E HN 0.581 nan 8.360 nan 0.000 0.458 138 K N 0.158 120.539 120.400 -0.031 0.000 2.002 138 K HA -0.144 4.177 4.320 0.001 0.000 0.209 138 K C 2.148 178.739 176.600 -0.014 0.000 1.048 138 K CA 1.237 57.510 56.287 -0.024 0.000 0.930 138 K CB -0.276 32.207 32.500 -0.030 0.000 0.714 138 K HN 0.176 nan 8.250 nan 0.000 0.438 139 A N 1.435 124.247 122.820 -0.012 0.000 1.917 139 A HA -0.183 4.138 4.320 0.001 0.000 0.219 139 A C 2.121 179.705 177.584 0.001 0.000 1.182 139 A CA 1.791 53.825 52.037 -0.004 0.000 0.633 139 A CB -0.689 18.311 19.000 -0.001 0.000 0.819 139 A HN 0.395 nan 8.150 nan 0.000 0.448 140 I N -0.731 119.843 120.570 0.006 0.000 2.226 140 I HA -0.255 3.915 4.170 0.001 0.000 0.245 140 I C 2.367 178.480 176.117 -0.006 0.000 1.100 140 I CA 1.535 62.838 61.300 0.004 0.000 1.374 140 I CB -0.242 37.765 38.000 0.011 0.000 1.057 140 I HN 0.277 nan 8.210 nan 0.000 0.413 141 K N 0.622 121.018 120.400 -0.008 0.000 2.280 141 K HA -0.165 4.156 4.320 0.001 0.000 0.202 141 K C 1.683 178.279 176.600 -0.007 0.000 1.047 141 K CA 1.439 57.719 56.287 -0.011 0.000 0.942 141 K CB -0.105 32.387 32.500 -0.012 0.000 0.739 141 K HN 0.373 nan 8.250 nan 0.000 0.457 142 M N -0.887 118.710 119.600 -0.004 0.000 2.428 142 M HA 0.229 4.710 4.480 0.001 0.000 0.239 142 M C 0.226 176.526 176.300 0.000 0.000 1.121 142 M CA 0.587 55.886 55.300 -0.001 0.000 1.019 142 M CB 0.047 32.650 32.600 0.004 0.000 1.485 142 M HN -0.206 nan 8.290 nan 0.000 0.484 143 I N 3.400 123.969 120.570 -0.002 0.000 2.441 143 I HA 0.316 4.486 4.170 0.001 0.000 0.287 143 I C 0.025 176.140 176.117 -0.004 0.000 1.049 143 I CA -0.043 61.255 61.300 -0.002 0.000 1.381 143 I CB 0.531 38.529 38.000 -0.004 0.000 1.409 143 I HN 0.405 nan 8.210 nan 0.000 0.523 144 K N 5.653 126.051 120.400 -0.003 0.000 2.607 144 K HA 0.558 4.879 4.320 0.001 0.000 0.287 144 K C -3.163 173.436 176.600 -0.002 0.000 0.996 144 K CA -1.893 54.392 56.287 -0.003 0.000 0.876 144 K CB 1.235 33.733 32.500 -0.003 0.000 1.496 144 K HN 0.020 nan 8.250 nan 0.000 0.415 145 P HA 0.051 nan 4.420 nan 0.000 0.266 145 P C 0.593 177.892 177.300 -0.001 0.000 1.195 145 P CA 1.485 64.584 63.100 -0.001 0.000 0.768 145 P CB 0.632 32.331 31.700 -0.001 0.000 0.838 146 G N 1.977 110.777 108.800 -0.000 0.000 2.258 146 G HA2 -0.236 3.725 3.960 0.001 0.000 0.233 146 G HA3 -0.236 3.725 3.960 0.001 0.000 0.233 146 G C 0.336 175.236 174.900 -0.000 0.000 1.006 146 G CA 0.217 45.316 45.100 -0.000 0.000 0.620 146 G HN 0.697 nan 8.290 nan 0.000 0.511 147 I N -0.830 119.740 120.570 0.001 0.000 3.156 147 I HA 0.749 4.920 4.170 0.001 0.000 0.306 147 I C 0.378 176.496 176.117 0.001 0.000 1.048 147 I CA -1.072 60.228 61.300 0.002 0.000 1.207 147 I CB 0.565 38.567 38.000 0.004 0.000 1.456 147 I HN 0.080 nan 8.210 nan 0.000 0.616 148 R N 1.793 122.293 120.500 0.001 0.000 2.532 148 R HA 0.319 4.660 4.340 0.001 0.000 0.295 148 R C 0.612 176.911 176.300 -0.001 0.000 0.968 148 R CA -0.885 55.214 56.100 -0.002 0.000 0.916 148 R CB 1.719 32.016 30.300 -0.005 0.000 1.124 148 R HN 0.627 nan 8.270 nan 0.000 0.463 149 L N 2.813 124.034 121.223 -0.004 0.000 2.051 149 L HA -0.159 4.181 4.340 0.001 0.000 0.214 149 L C 2.022 178.886 176.870 -0.010 0.000 1.076 149 L CA 2.403 57.238 54.840 -0.009 0.000 0.758 149 L CB -0.876 41.175 42.059 -0.014 0.000 0.890 149 L HN 0.980 nan 8.230 nan 0.000 0.433 150 G N -1.499 107.294 108.800 -0.010 0.000 2.462 150 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 150 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 150 G C 1.262 176.185 174.900 0.038 0.000 1.121 150 G CA 0.855 45.953 45.100 -0.003 0.000 0.758 150 G HN 0.457 nan 8.290 nan 0.000 0.559 151 D N 0.198 120.618 120.400 0.034 0.000 2.178 151 D HA -0.066 4.575 4.640 0.001 0.000 0.202 151 D C 2.732 179.074 176.300 0.069 0.000 0.974 151 D CA 0.602 54.642 54.000 0.066 0.000 0.841 151 D CB -0.096 40.726 40.800 0.037 0.000 0.953 151 D HN 0.258 nan 8.370 nan 0.000 0.478 152 V N 0.914 120.847 119.914 0.031 0.000 2.270 152 V HA -0.189 3.931 4.120 0.001 0.000 0.245 152 V C 2.544 178.641 176.094 0.005 0.000 1.043 152 V CA 1.488 63.796 62.300 0.014 0.000 1.014 152 V CB -0.660 31.164 31.823 0.001 0.000 0.645 152 V HN 0.113 nan 8.190 nan 0.000 0.447 153 S N -0.678 115.019 115.700 -0.005 0.000 2.365 153 S HA -0.305 4.165 4.470 0.001 0.000 0.225 153 S C 2.003 176.601 174.600 -0.004 0.000 1.039 153 S CA 2.218 60.398 58.200 -0.034 0.000 1.033 153 S CB -0.499 62.647 63.200 -0.091 0.000 0.887 153 S HN 0.808 nan 8.310 nan 0.000 0.447 154 H N 0.332 119.387 119.070 -0.025 0.000 2.353 154 H HA -0.069 4.487 4.556 0.001 0.000 0.300 154 H C 2.461 177.792 175.328 0.005 0.000 1.090 154 H CA 1.598 57.644 56.048 -0.004 0.000 1.327 154 H CB -0.841 28.919 29.762 -0.004 0.000 1.383 154 H HN 0.457 nan 8.280 nan 0.000 0.508 155 C N 0.028 119.271 119.300 -0.094 0.000 2.413 155 C HA -0.139 4.321 4.460 0.001 0.000 0.276 155 C C 2.749 177.663 174.990 -0.127 0.000 1.236 155 C CA 1.300 60.253 59.018 -0.110 0.000 1.735 155 C CB -1.410 26.317 27.740 -0.021 0.000 2.031 155 C HN 0.681 nan 8.230 nan 0.000 0.474 156 I N 0.451 120.972 120.570 -0.081 0.000 2.179 156 I HA -0.245 3.925 4.170 0.001 0.000 0.242 156 I C 2.783 178.861 176.117 -0.065 0.000 1.088 156 I CA 2.179 63.447 61.300 -0.053 0.000 1.357 156 I CB -0.871 37.118 38.000 -0.019 0.000 1.051 156 I HN 0.533 nan 8.210 nan 0.000 0.409 157 Q N 0.951 120.698 119.800 -0.089 0.000 2.030 157 Q HA -0.287 4.053 4.340 0.001 0.000 0.204 157 Q C 2.310 178.240 176.000 -0.117 0.000 0.986 157 Q CA 1.915 57.676 55.803 -0.069 0.000 0.843 157 Q CB -0.156 28.558 28.738 -0.039 0.000 0.904 157 Q HN 0.374 nan 8.270 nan 0.000 0.420 158 E N -0.362 119.671 120.200 -0.278 0.000 2.058 158 E HA -0.180 4.170 4.350 0.001 0.000 0.194 158 E C 1.836 178.383 176.600 -0.089 0.000 0.997 158 E CA 1.946 58.211 56.400 -0.226 0.000 0.801 158 E CB -0.196 29.270 29.700 -0.391 0.000 0.746 158 E HN 0.415 nan 8.360 nan 0.000 0.450 159 T N 0.921 115.427 114.554 -0.081 0.000 2.708 159 T HA -0.109 4.242 4.350 0.001 0.000 0.266 159 T C 2.082 176.793 174.700 0.017 0.000 1.037 159 T CA 1.527 63.611 62.100 -0.026 0.000 1.146 159 T CB -0.342 68.506 68.868 -0.032 0.000 0.865 159 T HN 0.015 nan 8.240 nan 0.000 0.435 160 V N 1.509 121.436 119.914 0.023 0.000 2.343 160 V HA -0.165 3.955 4.120 0.001 0.000 0.247 160 V C 2.494 178.669 176.094 0.136 0.000 1.051 160 V CA 1.721 64.073 62.300 0.087 0.000 1.036 160 V CB -0.553 31.315 31.823 0.074 0.000 0.654 160 V HN 0.549 nan 8.190 nan 0.000 0.451 161 E N 0.455 120.700 120.200 0.074 0.000 2.152 161 E HA -0.154 4.197 4.350 0.001 0.000 0.192 161 E C 2.303 178.938 176.600 0.057 0.000 0.983 161 E CA 1.340 57.782 56.400 0.070 0.000 0.818 161 E CB -0.224 29.498 29.700 0.036 0.000 0.758 161 E HN 0.736 nan 8.360 nan 0.000 0.467 162 S N 0.231 115.958 115.700 0.044 0.000 2.442 162 S HA -0.086 4.384 4.470 0.001 0.000 0.236 162 S C 1.755 176.385 174.600 0.051 0.000 1.007 162 S CA 0.665 58.887 58.200 0.037 0.000 0.965 162 S CB 0.053 63.269 63.200 0.026 0.000 0.773 162 S HN 0.040 nan 8.310 nan 0.000 0.504 163 V N 1.105 121.077 119.914 0.095 0.000 3.444 163 V HA 0.465 4.586 4.120 0.001 0.000 0.308 163 V C 1.484 177.611 176.094 0.055 0.000 1.371 163 V CA 0.344 62.718 62.300 0.124 0.000 1.141 163 V CB -0.639 31.311 31.823 0.212 0.000 1.037 163 V HN 0.753 nan 8.190 nan 0.000 0.433 164 G N 0.233 109.030 108.800 -0.006 0.000 2.147 164 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 164 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 164 G C -0.150 174.557 174.900 -0.323 0.000 1.005 164 G CA 0.185 45.190 45.100 -0.158 0.000 0.713 164 G HN 0.410 nan 8.290 nan 0.000 0.515 165 F N -0.247 119.727 119.950 0.040 0.000 2.631 165 F HA 0.711 5.238 4.527 0.001 0.000 0.350 165 F C 0.531 176.372 175.800 0.068 0.000 1.080 165 F CA -1.140 56.893 58.000 0.055 0.000 1.026 165 F CB 1.399 40.430 39.000 0.052 0.000 1.347 165 F HN -0.055 nan 8.300 nan 0.000 0.501 166 N N -0.195 118.695 118.700 0.318 0.000 2.265 166 N HA 0.532 5.273 4.740 0.001 0.000 0.300 166 N C -1.574 174.057 175.510 0.202 0.000 1.148 166 N CA -0.464 52.723 53.050 0.229 0.000 0.772 166 N CB 2.425 41.090 38.487 0.297 0.000 1.434 166 N HN 0.357 nan 8.380 nan 0.000 0.481 167 V N -0.515 119.473 119.914 0.123 0.000 2.617 167 V HA 0.519 4.640 4.120 0.001 0.000 0.298 167 V C 0.499 176.674 176.094 0.135 0.000 1.048 167 V CA -0.801 61.569 62.300 0.117 0.000 0.964 167 V CB 0.972 32.853 31.823 0.096 0.000 1.004 167 V HN 0.384 nan 8.190 nan 0.000 0.466 168 I N 4.066 124.743 120.570 0.178 0.000 2.634 168 I HA 0.360 4.530 4.170 0.001 0.000 0.284 168 I C 1.327 177.553 176.117 0.181 0.000 1.124 168 I CA 0.420 61.860 61.300 0.233 0.000 1.417 168 I CB 1.010 39.138 38.000 0.213 0.000 1.396 168 I HN 0.836 nan 8.210 nan 0.000 0.571 169 R N 2.336 122.919 120.500 0.139 0.000 2.316 169 R HA 0.085 4.426 4.340 0.001 0.000 0.201 169 R C 0.628 176.992 176.300 0.107 0.000 0.888 169 R CA 0.144 56.252 56.100 0.013 0.000 1.041 169 R CB 0.261 30.216 30.300 -0.574 0.000 1.115 169 R HN 0.563 nan 8.270 nan 0.000 0.559 170 D N -0.632 119.804 120.400 0.060 0.000 2.347 170 D HA -0.023 4.618 4.640 0.001 0.000 0.215 170 D C -0.629 175.370 176.300 -0.502 0.000 0.976 170 D CA 0.988 54.870 54.000 -0.198 0.000 0.884 170 D CB 0.254 40.886 40.800 -0.280 0.000 0.915 170 D HN 0.074 nan 8.370 nan 0.000 0.526 171 Y N -0.697 119.645 120.300 0.070 0.000 2.499 171 Y HA 0.495 5.045 4.550 0.001 0.000 0.347 171 Y C 0.029 175.962 175.900 0.054 0.000 0.987 171 Y CA -1.473 56.640 58.100 0.022 0.000 1.044 171 Y CB 1.768 40.189 38.460 -0.066 0.000 1.245 171 Y HN -0.301 nan 8.280 nan 0.000 0.461 172 V N -1.091 118.942 119.914 0.198 0.000 3.159 172 V HA 1.012 5.133 4.120 0.001 0.000 0.308 172 V C 0.021 176.247 176.094 0.221 0.000 1.190 172 V CA -0.975 61.415 62.300 0.149 0.000 1.037 172 V CB 1.414 33.283 31.823 0.077 0.000 1.060 172 V HN 0.924 nan 8.190 nan 0.000 0.437 173 G N 0.716 109.627 108.800 0.185 0.000 2.616 173 G HA2 0.647 4.607 3.960 0.001 0.000 0.268 173 G HA3 0.647 4.607 3.960 0.001 0.000 0.268 173 G C -0.498 174.587 174.900 0.309 0.000 1.213 173 G CA 0.013 45.251 45.100 0.230 0.000 0.926 173 G HN 1.501 nan 8.290 nan 0.000 0.523 174 H N -1.990 117.160 119.070 0.134 0.000 3.008 174 H HA 0.578 5.134 4.556 0.001 0.000 0.354 174 H C 0.258 175.639 175.328 0.089 0.000 1.252 174 H CA -0.648 55.481 56.048 0.135 0.000 1.117 174 H CB 0.694 30.613 29.762 0.261 0.000 1.857 174 H HN 0.825 nan 8.280 nan 0.000 0.547 175 G N -0.247 108.654 108.800 0.168 0.000 2.594 175 G HA2 0.415 4.376 3.960 0.001 0.000 0.243 175 G HA3 0.415 4.376 3.960 0.001 0.000 0.243 175 G C -0.594 174.383 174.900 0.129 0.000 1.229 175 G CA 0.017 45.166 45.100 0.081 0.000 0.843 175 G HN 0.556 nan 8.290 nan 0.000 0.578 176 V N 1.011 120.967 119.914 0.070 0.000 2.888 176 V HA 0.911 5.032 4.120 0.001 0.000 0.309 176 V C 0.335 176.474 176.094 0.076 0.000 1.114 176 V CA 0.803 63.154 62.300 0.085 0.000 0.940 176 V CB 1.687 33.553 31.823 0.072 0.000 1.021 176 V HN 1.622 nan 8.190 nan 0.000 0.426 177 G N 5.336 114.195 108.800 0.099 0.000 3.141 177 G HA2 0.124 4.084 3.960 0.001 0.000 0.140 177 G HA3 0.124 4.084 3.960 0.001 0.000 0.140 177 G C 0.337 175.368 174.900 0.218 0.000 1.162 177 G CA 0.016 45.193 45.100 0.128 0.000 1.485 177 G HN 0.624 nan 8.290 nan 0.000 0.713 178 R N 1.083 121.683 120.500 0.167 0.000 2.299 178 R HA 0.281 4.622 4.340 0.001 0.000 0.197 178 R C -0.088 176.341 176.300 0.215 0.000 0.971 178 R CA 0.593 56.823 56.100 0.217 0.000 1.030 178 R CB 0.308 30.686 30.300 0.130 0.000 0.932 178 R HN 0.413 nan 8.270 nan 0.000 0.477 179 E N -0.107 120.101 120.200 0.014 0.000 2.343 179 E HA 0.085 4.435 4.350 0.001 0.000 0.270 179 E C -0.132 176.104 176.600 -0.607 0.000 0.895 179 E CA -0.532 55.712 56.400 -0.259 0.000 0.767 179 E CB 1.965 31.629 29.700 -0.060 0.000 1.248 179 E HN -0.174 nan 8.360 nan 0.000 0.440 180 L N 1.297 121.895 121.223 -1.041 0.000 2.083 180 L HA -0.043 4.297 4.340 0.001 0.000 0.209 180 L C -0.081 176.397 176.870 -0.653 0.000 1.083 180 L CA 2.099 56.384 54.840 -0.925 0.000 0.752 180 L CB -0.229 41.218 42.059 -1.019 0.000 0.899 180 L HN 0.498 nan 8.230 nan 0.000 0.433 181 H N -0.324 118.649 119.070 -0.162 0.000 2.727 181 H HA 0.563 5.119 4.556 0.001 0.000 0.330 181 H C -0.666 174.678 175.328 0.028 0.000 0.986 181 H CA -0.614 55.402 56.048 -0.054 0.000 1.251 181 H CB 0.961 30.650 29.762 -0.121 0.000 1.493 181 H HN 0.214 nan 8.280 nan 0.000 0.515 182 E N 1.489 121.786 120.200 0.161 0.000 2.339 182 E HA 0.215 4.566 4.350 0.001 0.000 0.262 182 E C -0.641 176.035 176.600 0.128 0.000 0.934 182 E CA -1.164 55.303 56.400 0.112 0.000 0.802 182 E CB 1.707 31.456 29.700 0.081 0.000 1.275 182 E HN 0.507 nan 8.360 nan 0.000 0.427 183 D N 2.040 122.493 120.400 0.089 0.000 2.357 183 D HA 0.153 4.793 4.640 0.001 0.000 0.242 183 D C -2.020 174.321 176.300 0.069 0.000 1.153 183 D CA -0.931 53.114 54.000 0.075 0.000 0.918 183 D CB 0.513 41.344 40.800 0.051 0.000 1.181 183 D HN 0.146 nan 8.370 nan 0.000 0.435 184 P HA 0.171 nan 4.420 nan 0.000 0.284 184 P C -0.653 176.690 177.300 0.071 0.000 1.287 184 P CA -0.664 62.466 63.100 0.051 0.000 0.824 184 P CB 1.316 33.032 31.700 0.027 0.000 1.180 185 Q N 0.027 119.858 119.800 0.052 0.000 2.306 185 Q HA 0.438 4.778 4.340 0.001 0.000 0.241 185 Q C -0.243 175.770 176.000 0.022 0.000 0.948 185 Q CA -0.182 55.656 55.803 0.059 0.000 0.886 185 Q CB 0.770 29.525 28.738 0.029 0.000 1.227 185 Q HN 0.402 nan 8.270 nan 0.000 0.457 186 I N 2.999 123.585 120.570 0.026 0.000 2.714 186 I HA 0.230 4.401 4.170 0.001 0.000 0.276 186 I C -2.279 173.807 176.117 -0.052 0.000 1.196 186 I CA -1.921 59.369 61.300 -0.016 0.000 1.068 186 I CB 1.276 39.281 38.000 0.007 0.000 1.291 186 I HN 0.266 nan 8.210 nan 0.000 0.530 187 P HA 0.126 nan 4.420 nan 0.000 0.274 187 P C -0.319 176.831 177.300 -0.250 0.000 1.246 187 P CA -0.192 62.724 63.100 -0.306 0.000 0.795 187 P CB 1.059 32.268 31.700 -0.819 0.000 1.006 188 N N -0.198 118.428 118.700 -0.125 0.000 2.314 188 N HA 0.056 4.797 4.740 0.001 0.000 0.200 188 N C -0.311 175.224 175.510 0.041 0.000 1.135 188 N CA 0.307 53.355 53.050 -0.004 0.000 0.835 188 N CB -0.342 38.195 38.487 0.084 0.000 0.989 188 N HN 0.527 nan 8.380 nan 0.000 0.478 189 Y N -2.411 117.869 120.300 -0.033 0.000 2.470 189 Y HA 0.801 5.352 4.550 0.001 0.000 0.341 189 Y C 0.113 176.007 175.900 -0.010 0.000 1.021 189 Y CA -1.294 56.778 58.100 -0.046 0.000 1.025 189 Y CB 1.275 39.669 38.460 -0.110 0.000 1.266 189 Y HN -0.088 nan 8.280 nan 0.000 0.448 190 G N 0.479 109.334 108.800 0.092 0.000 2.430 190 G HA2 0.496 4.457 3.960 0.001 0.000 0.300 190 G HA3 0.496 4.457 3.960 0.001 0.000 0.300 190 G C -1.865 173.117 174.900 0.136 0.000 1.330 190 G CA -1.044 44.085 45.100 0.047 0.000 0.813 190 G HN 0.635 nan 8.290 nan 0.000 0.487 191 T N 2.756 117.340 114.554 0.050 0.000 2.779 191 T HA 0.650 5.000 4.350 0.001 0.000 0.280 191 T C -2.533 172.126 174.700 -0.069 0.000 0.987 191 T CA -0.861 61.223 62.100 -0.027 0.000 0.966 191 T CB 1.963 70.814 68.868 -0.028 0.000 0.933 191 T HN 0.379 nan 8.240 nan 0.000 0.442 192 P HA 0.237 nan 4.420 nan 0.000 0.269 192 P C 1.062 178.316 177.300 -0.076 0.000 1.217 192 P CA 0.441 63.470 63.100 -0.118 0.000 0.783 192 P CB 0.206 31.778 31.700 -0.213 0.000 0.898 193 G N -0.504 108.271 108.800 -0.041 0.000 2.166 193 G HA2 -0.197 3.763 3.960 0.001 0.000 0.260 193 G HA3 -0.197 3.763 3.960 0.001 0.000 0.260 193 G C 0.216 175.101 174.900 -0.024 0.000 0.986 193 G CA 0.612 45.694 45.100 -0.030 0.000 0.683 193 G HN 0.940 nan 8.290 nan 0.000 0.527 194 T N -2.722 111.818 114.554 -0.022 0.000 2.924 194 T HA 0.929 5.280 4.350 0.001 0.000 0.291 194 T C 0.580 175.272 174.700 -0.015 0.000 1.045 194 T CA 0.484 62.573 62.100 -0.018 0.000 1.015 194 T CB 2.539 71.396 68.868 -0.019 0.000 1.103 194 T HN 2.343 nan 8.240 nan 0.000 0.496 195 G N 0.417 109.210 108.800 -0.013 0.000 2.712 195 G HA2 0.182 4.143 3.960 0.001 0.000 0.683 195 G HA3 0.182 4.143 3.960 0.001 0.000 0.683 195 G C -0.196 174.700 174.900 -0.007 0.000 1.320 195 G CA -0.348 44.745 45.100 -0.013 0.000 0.847 195 G HN 2.166 nan 8.290 nan 0.000 0.553 196 V N -1.396 118.515 119.914 -0.005 0.000 2.788 196 V HA 0.497 4.617 4.120 0.001 0.000 0.307 196 V C 1.223 177.316 176.094 -0.001 0.000 1.069 196 V CA -0.118 62.181 62.300 -0.001 0.000 1.173 196 V CB 1.039 32.864 31.823 0.003 0.000 0.925 196 V HN 1.435 nan 8.190 nan 0.000 0.492 197 V N 6.180 126.094 119.914 0.000 0.000 2.614 197 V HA 0.229 4.350 4.120 0.001 0.000 0.291 197 V C 0.632 176.727 176.094 0.002 0.000 1.049 197 V CA -0.322 61.978 62.300 0.000 0.000 1.038 197 V CB 0.873 32.696 31.823 0.000 0.000 0.980 197 V HN 0.788 nan 8.190 nan 0.000 0.481 198 L N 6.243 127.466 121.223 0.001 0.000 2.395 198 L HA 0.540 4.881 4.340 0.001 0.000 0.269 198 L C 0.267 177.138 176.870 0.002 0.000 1.133 198 L CA -0.353 54.488 54.840 0.002 0.000 0.812 198 L CB 0.556 42.615 42.059 0.001 0.000 1.125 198 L HN 0.574 nan 8.230 nan 0.000 0.452 199 R N 1.776 122.278 120.500 0.003 0.000 2.795 199 R HA 0.327 4.668 4.340 0.001 0.000 0.275 199 R C -0.794 175.507 176.300 0.002 0.000 0.981 199 R CA -1.116 54.986 56.100 0.003 0.000 0.917 199 R CB 1.824 32.127 30.300 0.005 0.000 1.202 199 R HN 0.467 nan 8.270 nan 0.000 0.469 200 K N 0.282 120.683 120.400 0.001 0.000 2.485 200 K HA 0.076 4.396 4.320 0.001 0.000 0.277 200 K C 0.725 177.327 176.600 0.003 0.000 0.990 200 K CA 1.723 58.011 56.287 0.000 0.000 0.994 200 K CB 0.138 32.637 32.500 -0.000 0.000 0.906 200 K HN 0.764 nan 8.250 nan 0.000 0.488 201 G N 3.036 111.838 108.800 0.002 0.000 2.213 201 G HA2 -0.268 3.693 3.960 0.001 0.000 0.236 201 G HA3 -0.268 3.693 3.960 0.001 0.000 0.236 201 G C 0.183 175.088 174.900 0.008 0.000 0.991 201 G CA 0.143 45.246 45.100 0.005 0.000 0.629 201 G HN 0.559 nan 8.290 nan 0.000 0.517 202 M N 1.088 120.692 119.600 0.007 0.000 2.243 202 M HA 0.475 4.956 4.480 0.001 0.000 0.341 202 M C 0.326 176.631 176.300 0.007 0.000 1.130 202 M CA 0.711 56.017 55.300 0.010 0.000 1.162 202 M CB 1.187 33.793 32.600 0.009 0.000 1.497 202 M HN 0.100 nan 8.290 nan 0.000 0.456 203 T N 4.528 119.089 114.554 0.012 0.000 2.847 203 T HA 0.678 5.029 4.350 0.001 0.000 0.291 203 T C -1.042 173.658 174.700 0.001 0.000 0.998 203 T CA -0.611 61.494 62.100 0.007 0.000 0.967 203 T CB 0.360 69.238 68.868 0.017 0.000 0.954 203 T HN 0.488 nan 8.240 nan 0.000 0.441 204 L N 3.132 124.345 121.223 -0.016 0.000 2.354 204 L HA 0.859 5.199 4.340 0.001 0.000 0.269 204 L C 0.031 176.851 176.870 -0.083 0.000 1.005 204 L CA -1.440 53.374 54.840 -0.043 0.000 0.819 204 L CB 1.990 44.033 42.059 -0.027 0.000 1.311 204 L HN 0.637 nan 8.230 nan 0.000 0.423 205 A N 3.796 126.493 122.820 -0.204 0.000 2.280 205 A HA 0.624 4.944 4.320 0.001 0.000 0.320 205 A C -0.388 177.093 177.584 -0.172 0.000 1.366 205 A CA -0.444 51.435 52.037 -0.263 0.000 0.938 205 A CB -0.008 18.600 19.000 -0.653 0.000 1.157 205 A HN 0.453 nan 8.150 nan 0.000 0.536 206 I N 2.874 123.420 120.570 -0.039 0.000 2.371 206 I HA 0.239 4.410 4.170 0.001 0.000 0.290 206 I C 0.437 176.587 176.117 0.056 0.000 1.028 206 I CA -0.004 61.302 61.300 0.011 0.000 1.345 206 I CB 0.641 38.659 38.000 0.031 0.000 1.407 206 I HN 0.836 nan 8.210 nan 0.000 0.501 207 E N 7.073 127.328 120.200 0.091 0.000 2.761 207 E HA 0.444 4.795 4.350 0.001 0.000 0.266 207 E C -2.917 173.789 176.600 0.177 0.000 1.097 207 E CA -1.845 54.659 56.400 0.172 0.000 0.773 207 E CB 1.231 31.101 29.700 0.284 0.000 1.453 207 E HN 0.195 nan 8.360 nan 0.000 0.388 208 P HA 0.042 nan 4.420 nan 0.000 0.267 208 P C -0.817 176.588 177.300 0.175 0.000 1.209 208 P CA 0.429 63.609 63.100 0.134 0.000 0.763 208 P CB 0.474 32.236 31.700 0.104 0.000 0.816 209 M N 3.254 122.920 119.600 0.110 0.000 2.134 209 M HA 0.361 4.841 4.480 0.001 0.000 0.310 209 M C -1.041 175.313 176.300 0.091 0.000 0.966 209 M CA -0.632 54.705 55.300 0.063 0.000 0.922 209 M CB 1.847 34.428 32.600 -0.032 0.000 1.537 209 M HN -0.030 nan 8.290 nan 0.000 0.424 210 V N 1.604 121.570 119.914 0.087 0.000 2.588 210 V HA 0.540 4.661 4.120 0.001 0.000 0.304 210 V C -0.463 175.700 176.094 0.116 0.000 1.042 210 V CA -0.676 61.679 62.300 0.092 0.000 0.877 210 V CB 2.082 33.913 31.823 0.012 0.000 0.996 210 V HN 0.832 nan 8.190 nan 0.000 0.425 211 S N 2.026 117.841 115.700 0.192 0.000 2.475 211 S HA 0.334 4.804 4.470 0.001 0.000 0.298 211 S C 0.931 175.737 174.600 0.343 0.000 1.119 211 S CA -0.366 57.962 58.200 0.214 0.000 1.085 211 S CB 1.507 64.825 63.200 0.196 0.000 1.028 211 S HN 0.962 nan 8.310 nan 0.000 0.489 212 E N 3.262 123.663 120.200 0.336 0.000 2.427 212 E HA 0.168 4.519 4.350 0.001 0.000 0.196 212 E C 0.884 177.576 176.600 0.154 0.000 1.028 212 E CA 0.404 57.041 56.400 0.395 0.000 0.864 212 E CB 0.018 29.914 29.700 0.327 0.000 0.813 212 E HN 0.600 nan 8.360 nan 0.000 0.514 213 G N 0.660 109.542 108.800 0.136 0.000 3.340 213 G HA2 0.056 4.017 3.960 0.001 0.000 0.176 213 G HA3 0.056 4.017 3.960 0.001 0.000 0.176 213 G C -1.107 173.838 174.900 0.074 0.000 1.103 213 G CA -0.272 44.869 45.100 0.069 0.000 0.779 213 G HN 0.102 nan 8.290 nan 0.000 0.673 214 D N 0.635 121.035 120.400 0.001 0.000 2.443 214 D HA 0.013 4.654 4.640 0.001 0.000 0.239 214 D C 1.345 177.616 176.300 -0.049 0.000 1.136 214 D CA -0.516 53.422 54.000 -0.104 0.000 0.879 214 D CB 0.460 41.139 40.800 -0.201 0.000 1.195 214 D HN 0.471 nan 8.370 nan 0.000 0.443 215 W N 3.779 125.093 121.300 0.024 0.000 3.139 215 W HA 0.135 4.796 4.660 0.001 0.000 0.260 215 W C 0.205 176.735 176.519 0.018 0.000 1.312 215 W CA -0.590 56.771 57.345 0.027 0.000 1.606 215 W CB -0.393 29.075 29.460 0.013 0.000 1.118 215 W HN 0.069 nan 8.180 nan 0.000 0.675 216 R N 1.837 121.951 120.500 -0.642 0.000 2.594 216 R HA 0.305 4.645 4.340 0.001 0.000 0.272 216 R C 0.104 176.313 176.300 -0.153 0.000 1.074 216 R CA 0.003 55.780 56.100 -0.537 0.000 1.105 216 R CB 1.577 31.408 30.300 -0.780 0.000 1.008 216 R HN -0.038 nan 8.270 nan 0.000 0.472 217 V N -0.879 119.014 119.914 -0.036 0.000 3.130 217 V HA 0.826 4.947 4.120 0.001 0.000 0.310 217 V C -0.492 175.620 176.094 0.030 0.000 1.158 217 V CA -0.937 61.385 62.300 0.037 0.000 1.029 217 V CB 2.122 34.041 31.823 0.160 0.000 1.057 217 V HN 0.580 nan 8.190 nan 0.000 0.436 218 V N -0.643 119.300 119.914 0.048 0.000 3.078 218 V HA 0.887 5.007 4.120 0.001 0.000 0.311 218 V C -0.518 175.624 176.094 0.080 0.000 1.138 218 V CA -0.826 61.500 62.300 0.043 0.000 1.007 218 V CB 1.571 33.402 31.823 0.014 0.000 1.045 218 V HN 0.945 nan 8.190 nan 0.000 0.432 219 V N 2.552 122.513 119.914 0.079 0.000 2.439 219 V HA 0.427 4.547 4.120 0.001 0.000 0.282 219 V C 0.599 176.737 176.094 0.073 0.000 1.039 219 V CA -0.595 61.767 62.300 0.102 0.000 0.913 219 V CB 1.221 33.101 31.823 0.095 0.000 0.983 219 V HN 0.967 nan 8.190 nan 0.000 0.460 220 K N 2.413 122.867 120.400 0.090 0.000 2.136 220 K HA 0.178 4.498 4.320 0.001 0.000 0.237 220 K C 1.268 177.908 176.600 0.066 0.000 1.048 220 K CA -0.511 55.820 56.287 0.074 0.000 0.880 220 K CB 0.515 33.066 32.500 0.086 0.000 1.105 220 K HN 0.601 nan 8.250 nan 0.000 0.507 221 E N 1.545 121.778 120.200 0.055 0.000 2.219 221 E HA -0.216 4.134 4.350 0.001 0.000 0.198 221 E C 0.984 177.623 176.600 0.065 0.000 0.998 221 E CA 1.630 58.058 56.400 0.047 0.000 0.818 221 E CB -0.061 29.662 29.700 0.039 0.000 0.741 221 E HN 0.559 nan 8.360 nan 0.000 0.477 222 D N -1.231 119.232 120.400 0.105 0.000 2.378 222 D HA -0.027 4.614 4.640 0.001 0.000 0.227 222 D C 1.296 177.706 176.300 0.183 0.000 1.012 222 D CA 0.935 55.031 54.000 0.160 0.000 0.905 222 D CB -0.370 40.556 40.800 0.210 0.000 0.895 222 D HN 0.203 nan 8.370 nan 0.000 0.532 223 G N -1.048 107.799 108.800 0.079 0.000 2.168 223 G HA2 -0.325 3.635 3.960 0.001 0.000 0.263 223 G HA3 -0.325 3.635 3.960 0.001 0.000 0.263 223 G C 0.489 175.268 174.900 -0.202 0.000 0.977 223 G CA 0.515 45.562 45.100 -0.088 0.000 0.659 223 G HN 0.448 nan 8.290 nan 0.000 0.533 224 W N -0.879 120.510 121.300 0.148 0.000 4.359 224 W HA 0.289 4.950 4.660 0.001 0.000 0.200 224 W C 1.088 177.737 176.519 0.216 0.000 1.068 224 W CA 0.511 57.978 57.345 0.203 0.000 1.787 224 W CB 0.077 29.694 29.460 0.260 0.000 0.717 224 W HN 0.145 nan 8.180 nan 0.000 0.930 225 T N 2.587 117.393 114.554 0.419 0.000 2.784 225 T HA 0.414 4.764 4.350 0.001 0.000 0.291 225 T C 0.094 174.903 174.700 0.181 0.000 0.942 225 T CA 0.072 62.331 62.100 0.265 0.000 1.161 225 T CB 0.515 69.497 68.868 0.190 0.000 0.885 225 T HN 0.095 nan 8.240 nan 0.000 0.534 226 A N 3.791 126.681 122.820 0.116 0.000 2.290 226 A HA 0.684 5.005 4.320 0.001 0.000 0.310 226 A C 0.272 177.892 177.584 0.060 0.000 1.202 226 A CA -0.735 51.362 52.037 0.100 0.000 0.837 226 A CB 0.373 19.411 19.000 0.065 0.000 1.139 226 A HN 0.884 nan 8.150 nan 0.000 0.509 227 V N 0.520 120.476 119.914 0.071 0.000 2.914 227 V HA 0.851 4.972 4.120 0.001 0.000 0.314 227 V C 0.187 176.306 176.094 0.043 0.000 1.084 227 V CA -0.279 62.051 62.300 0.049 0.000 0.963 227 V CB 1.223 33.072 31.823 0.043 0.000 1.025 227 V HN 1.093 nan 8.190 nan 0.000 0.432 228 T N 0.229 114.802 114.554 0.032 0.000 2.930 228 T HA 0.286 4.636 4.350 0.001 0.000 0.306 228 T C 1.310 176.001 174.700 -0.015 0.000 1.045 228 T CA 0.163 62.270 62.100 0.011 0.000 1.134 228 T CB 1.171 70.049 68.868 0.017 0.000 0.961 228 T HN 1.791 nan 8.240 nan 0.000 0.545 229 V N -0.821 119.061 119.914 -0.054 0.000 2.913 229 V HA -0.044 4.077 4.120 0.001 0.000 0.260 229 V C 1.860 177.921 176.094 -0.054 0.000 1.098 229 V CA 1.652 63.916 62.300 -0.061 0.000 1.121 229 V CB -0.906 30.853 31.823 -0.106 0.000 0.714 229 V HN 0.855 nan 8.190 nan 0.000 0.487 230 D N 1.023 121.389 120.400 -0.056 0.000 2.234 230 D HA 0.136 4.777 4.640 0.001 0.000 0.205 230 D C 1.980 178.272 176.300 -0.013 0.000 0.962 230 D CA 1.544 55.520 54.000 -0.041 0.000 0.855 230 D CB 0.052 40.828 40.800 -0.040 0.000 0.951 230 D HN 0.697 nan 8.370 nan 0.000 0.500 231 G N 0.046 108.845 108.800 -0.001 0.000 2.179 231 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 231 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 231 G C 0.431 175.346 174.900 0.024 0.000 0.977 231 G CA 0.836 45.944 45.100 0.013 0.000 0.641 231 G HN 0.602 nan 8.290 nan 0.000 0.533 232 S N -0.103 115.612 115.700 0.025 0.000 2.576 232 S HA 0.654 5.125 4.470 0.001 0.000 0.276 232 S C 0.538 175.176 174.600 0.062 0.000 1.339 232 S CA -0.382 57.846 58.200 0.046 0.000 1.039 232 S CB 1.467 64.697 63.200 0.050 0.000 0.902 232 S HN 0.569 nan 8.310 nan 0.000 0.516 233 R N 0.473 121.020 120.500 0.079 0.000 2.582 233 R HA 0.483 4.824 4.340 0.001 0.000 0.271 233 R C -0.694 175.662 176.300 0.094 0.000 1.078 233 R CA -0.362 55.786 56.100 0.081 0.000 1.127 233 R CB 0.445 30.795 30.300 0.084 0.000 1.038 233 R HN 0.660 nan 8.270 nan 0.000 0.500 234 C N 1.151 120.494 119.300 0.071 0.000 2.707 234 C HA 0.827 5.288 4.460 0.001 0.000 0.313 234 C C -0.189 174.828 174.990 0.046 0.000 1.209 234 C CA -0.434 58.624 59.018 0.066 0.000 1.635 234 C CB 1.765 29.534 27.740 0.048 0.000 2.206 234 C HN 0.875 nan 8.230 nan 0.000 0.485 235 A N 1.157 124.006 122.820 0.049 0.000 2.423 235 A HA 0.880 5.201 4.320 0.001 0.000 0.304 235 A C -1.413 176.229 177.584 0.098 0.000 1.104 235 A CA -0.172 51.894 52.037 0.049 0.000 0.757 235 A CB 1.290 20.347 19.000 0.094 0.000 1.313 235 A HN 1.031 nan 8.150 nan 0.000 0.423 236 H N -0.234 118.747 119.070 -0.148 0.000 2.947 236 H HA 0.695 5.251 4.556 0.001 0.000 0.354 236 H C -2.313 172.783 175.328 -0.386 0.000 1.085 236 H CA -1.415 54.545 56.048 -0.147 0.000 1.253 236 H CB 0.715 30.381 29.762 -0.161 0.000 1.757 236 H HN 0.449 nan 8.280 nan 0.000 0.523 237 F N 2.274 122.189 119.950 -0.058 0.000 2.588 237 F HA 0.471 4.998 4.527 0.001 0.000 0.310 237 F C -0.394 175.274 175.800 -0.219 0.000 1.082 237 F CA -0.598 57.241 58.000 -0.270 0.000 0.929 237 F CB 2.492 41.368 39.000 -0.208 0.000 1.254 237 F HN 0.605 nan 8.300 nan 0.000 0.455 238 E N 1.823 121.924 120.200 -0.165 0.000 2.363 238 E HA 0.350 4.700 4.350 0.001 0.000 0.281 238 E C -2.054 174.456 176.600 -0.149 0.000 0.953 238 E CA -0.667 55.685 56.400 -0.081 0.000 0.778 238 E CB 1.716 31.401 29.700 -0.026 0.000 1.220 238 E HN 0.648 nan 8.360 nan 0.000 0.431 239 H N 1.117 120.194 119.070 0.013 0.000 2.768 239 H HA 0.366 4.923 4.556 0.001 0.000 0.371 239 H C -0.954 174.359 175.328 -0.024 0.000 1.151 239 H CA -0.456 55.590 56.048 -0.003 0.000 1.165 239 H CB 2.397 32.158 29.762 -0.001 0.000 1.722 239 H HN 0.390 nan 8.280 nan 0.000 0.543 240 T N 3.799 118.433 114.554 0.133 0.000 2.771 240 T HA 0.442 4.792 4.350 0.001 0.000 0.291 240 T C 0.379 175.084 174.700 0.008 0.000 0.954 240 T CA -0.458 61.664 62.100 0.036 0.000 1.045 240 T CB -0.169 68.716 68.868 0.028 0.000 0.917 240 T HN 0.419 nan 8.240 nan 0.000 0.484 241 I N 1.601 122.167 120.570 -0.008 0.000 2.785 241 I HA 0.840 5.011 4.170 0.001 0.000 0.302 241 I C -1.283 174.822 176.117 -0.020 0.000 1.069 241 I CA -1.532 59.752 61.300 -0.026 0.000 1.045 241 I CB 1.545 39.533 38.000 -0.021 0.000 1.236 241 I HN 0.400 nan 8.210 nan 0.000 0.429 242 L N 5.425 126.633 121.223 -0.024 0.000 2.322 242 L HA 0.648 4.989 4.340 0.001 0.000 0.281 242 L C -0.919 175.942 176.870 -0.015 0.000 1.014 242 L CA -0.344 54.486 54.840 -0.016 0.000 0.815 242 L CB 1.127 43.176 42.059 -0.018 0.000 1.247 242 L HN 0.600 nan 8.230 nan 0.000 0.421 243 I N 4.819 125.384 120.570 -0.009 0.000 2.352 243 I HA 0.259 4.429 4.170 0.001 0.000 0.290 243 I C 0.666 176.778 176.117 -0.008 0.000 1.036 243 I CA -0.246 61.049 61.300 -0.008 0.000 1.336 243 I CB 1.143 39.140 38.000 -0.004 0.000 1.407 243 I HN 0.799 nan 8.210 nan 0.000 0.497 244 T N 0.765 115.312 114.554 -0.010 0.000 2.893 244 T HA 0.223 4.574 4.350 0.001 0.000 0.279 244 T C 0.967 175.663 174.700 -0.007 0.000 0.991 244 T CA -0.576 61.518 62.100 -0.010 0.000 0.950 244 T CB 1.458 70.318 68.868 -0.013 0.000 1.223 244 T HN 0.610 nan 8.240 nan 0.000 0.585 245 E N 0.552 120.748 120.200 -0.007 0.000 2.097 245 E HA -0.192 4.159 4.350 0.001 0.000 0.196 245 E C 1.394 177.991 176.600 -0.005 0.000 1.000 245 E CA 1.853 58.250 56.400 -0.005 0.000 0.804 245 E CB -0.076 29.621 29.700 -0.005 0.000 0.740 245 E HN 0.610 nan 8.360 nan 0.000 0.454 246 N N -1.440 117.255 118.700 -0.007 0.000 2.159 246 N HA 0.203 4.944 4.740 0.001 0.000 0.217 246 N C 0.172 175.677 175.510 -0.008 0.000 1.223 246 N CA 0.674 53.720 53.050 -0.007 0.000 0.896 246 N CB 1.875 40.358 38.487 -0.007 0.000 1.064 246 N HN 0.207 nan 8.380 nan 0.000 0.518 247 G N 0.139 108.933 108.800 -0.010 0.000 2.696 247 G HA2 0.635 4.595 3.960 0.001 0.000 0.151 247 G HA3 0.635 4.595 3.960 0.001 0.000 0.151 247 G C -1.874 173.018 174.900 -0.013 0.000 1.197 247 G CA 0.156 45.249 45.100 -0.011 0.000 1.053 247 G HN 0.201 nan 8.290 nan 0.000 0.546 248 A N -0.504 122.305 122.820 -0.018 0.000 2.486 248 A HA 0.807 5.127 4.320 0.001 0.000 0.300 248 A C -1.054 176.509 177.584 -0.034 0.000 1.048 248 A CA -0.248 51.776 52.037 -0.023 0.000 0.696 248 A CB 1.970 20.958 19.000 -0.020 0.000 1.278 248 A HN 0.715 nan 8.150 nan 0.000 0.405 249 E N 2.083 122.258 120.200 -0.041 0.000 2.222 249 E HA 0.587 4.938 4.350 0.001 0.000 0.267 249 E C -1.262 175.289 176.600 -0.082 0.000 0.884 249 E CA -0.618 55.748 56.400 -0.057 0.000 0.764 249 E CB 1.220 30.892 29.700 -0.047 0.000 1.169 249 E HN 0.608 nan 8.360 nan 0.000 0.413 250 I N 5.714 126.207 120.570 -0.128 0.000 2.416 250 I HA 0.031 4.202 4.170 0.001 0.000 0.288 250 I C 1.090 177.116 176.117 -0.152 0.000 1.051 250 I CA -0.072 61.107 61.300 -0.203 0.000 1.375 250 I CB 0.834 38.591 38.000 -0.404 0.000 1.407 250 I HN 0.634 nan 8.210 nan 0.000 0.516 251 L N 4.269 125.426 121.223 -0.111 0.000 2.354 251 L HA 0.036 4.377 4.340 0.001 0.000 0.212 251 L C 1.280 178.114 176.870 -0.059 0.000 1.091 251 L CA 0.510 55.308 54.840 -0.071 0.000 0.828 251 L CB -0.389 41.647 42.059 -0.040 0.000 0.973 251 L HN 0.678 nan 8.230 nan 0.000 0.461 252 T N -1.363 113.163 114.554 -0.046 0.000 3.783 252 T HA 0.244 4.594 4.350 0.001 0.000 0.262 252 T C -0.080 174.626 174.700 0.011 0.000 1.381 252 T CA -0.284 61.834 62.100 0.031 0.000 1.155 252 T CB 0.071 69.036 68.868 0.161 0.000 1.256 252 T HN 0.072 nan 8.240 nan 0.000 0.807 253 K N 0.931 121.305 120.400 -0.043 0.000 2.385 253 K HA 0.540 4.861 4.320 0.001 0.000 0.248 253 K C -0.963 175.625 176.600 -0.020 0.000 0.955 253 K CA -0.452 55.809 56.287 -0.043 0.000 0.816 253 K CB 1.320 33.761 32.500 -0.099 0.000 1.250 253 K HN 0.274 nan 8.250 nan 0.000 0.434 254 E N 0.000 120.197 120.200 -0.005 0.000 2.725 254 E HA 0.000 4.351 4.350 0.001 0.000 0.291 254 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 254 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 254 E HN 0.000 nan 8.360 nan 0.000 0.440