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 3hxd_1_B DATA FIRST_RESID 5 DATA SEQUENCE QKDVTIKSDA PDTLLLEKHA DYIASYGSXX XDYEYCMSEY LRMSGVYWGL DATA SEQUENCE TVMDLMGQLH RMNKEEILVF IKSCQHECGG VSASIGHDPH LLYTLSAVQI DATA SEQUENCE LTLYDSIHVI NVDKVVAYVQ SLQKEDGSFA GDIWGEIDTR FSFCAVATLA DATA SEQUENCE LLGKLDAINV EKAIEFVLSC MNFDGGFGCR PGSESHAGQI YCCTGFLAIT DATA SEQUENCE SQLHQVNSDL LGWWLCERQL PSGGLNGRPE KLPDVCYSWW VLASLKIIGR DATA SEQUENCE LHWIDREKLR SFILACQDEE TGGFADRPGD MVDPFHTLFG IAGLSLLGEE DATA SEQUENCE QIKPVSPVFC MPEEVLQRVN VQPELVS 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 5 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 5 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 6 K N 2.149 122.523 120.400 -0.044 0.000 2.440 6 K HA -0.003 4.293 4.320 -0.040 0.000 0.275 6 K C -0.842 175.734 176.600 -0.040 0.000 1.082 6 K CA 1.066 57.333 56.287 -0.035 0.000 1.135 6 K CB 0.241 32.719 32.500 -0.037 0.000 0.864 6 K HN 0.159 nan 8.250 nan 0.000 0.479 7 D N 0.902 121.291 120.400 -0.019 0.000 2.639 7 D HA 0.253 4.869 4.640 -0.040 0.000 0.271 7 D C -1.296 175.020 176.300 0.028 0.000 1.254 7 D CA -0.624 53.370 54.000 -0.010 0.000 0.810 7 D CB 1.492 42.278 40.800 -0.023 0.000 1.351 7 D HN 0.128 nan 8.370 nan 0.000 0.427 8 V N -1.195 118.760 119.914 0.069 0.000 2.973 8 V HA 0.847 4.943 4.120 -0.040 0.000 0.314 8 V C -0.165 175.980 176.094 0.084 0.000 1.066 8 V CA -0.207 62.150 62.300 0.095 0.000 1.021 8 V CB 1.550 33.472 31.823 0.166 0.000 1.076 8 V HN 0.526 nan 8.190 nan 0.000 0.462 9 T N 4.349 118.941 114.554 0.064 0.000 2.791 9 T HA 0.556 4.882 4.350 -0.040 0.000 0.288 9 T C -0.105 174.624 174.700 0.047 0.000 0.999 9 T CA -0.097 62.034 62.100 0.052 0.000 0.952 9 T CB 0.600 69.486 68.868 0.030 0.000 0.938 9 T HN 0.618 nan 8.240 nan 0.000 0.444 10 I N 4.866 125.470 120.570 0.057 0.000 2.436 10 I HA 0.156 4.302 4.170 -0.040 0.000 0.289 10 I C 1.085 177.211 176.117 0.014 0.000 1.083 10 I CA -0.560 60.759 61.300 0.031 0.000 1.372 10 I CB 0.459 38.485 38.000 0.044 0.000 1.408 10 I HN 0.534 nan 8.210 nan 0.000 0.516 11 K N 4.117 124.516 120.400 -0.001 0.000 2.319 11 K HA 0.154 4.450 4.320 -0.040 0.000 0.265 11 K C 0.898 177.494 176.600 -0.007 0.000 1.000 11 K CA -0.406 55.879 56.287 -0.004 0.000 0.943 11 K CB 0.627 33.121 32.500 -0.009 0.000 0.950 11 K HN 0.625 nan 8.250 nan 0.000 0.485 12 S N 0.075 115.773 115.700 -0.004 0.000 2.607 12 S HA -0.097 4.349 4.470 -0.040 0.000 0.224 12 S C 0.539 175.133 174.600 -0.009 0.000 0.969 12 S CA 0.571 58.769 58.200 -0.003 0.000 0.927 12 S CB -0.366 62.834 63.200 -0.000 0.000 0.772 12 S HN 0.831 nan 8.310 nan 0.000 0.533 13 D N 1.279 121.670 120.400 -0.015 0.000 2.424 13 D HA 0.367 4.983 4.640 -0.040 0.000 0.220 13 D C 0.481 176.762 176.300 -0.031 0.000 1.150 13 D CA -0.274 53.714 54.000 -0.021 0.000 0.831 13 D CB -0.152 40.636 40.800 -0.021 0.000 0.981 13 D HN 0.398 nan 8.370 nan 0.000 0.500 14 A N 1.607 124.407 122.820 -0.033 0.000 2.483 14 A HA 0.391 4.687 4.320 -0.040 0.000 0.238 14 A C -2.163 175.391 177.584 -0.050 0.000 1.070 14 A CA -0.836 51.171 52.037 -0.050 0.000 0.770 14 A CB -0.306 18.662 19.000 -0.054 0.000 1.008 14 A HN 0.048 nan 8.150 nan 0.000 0.497 15 P HA 0.115 nan 4.420 nan 0.000 0.265 15 P C -0.538 176.739 177.300 -0.040 0.000 1.193 15 P CA 0.372 63.434 63.100 -0.063 0.000 0.765 15 P CB 0.498 32.140 31.700 -0.097 0.000 0.823 16 D N -0.516 119.870 120.400 -0.023 0.000 2.540 16 D HA 0.103 4.719 4.640 -0.040 0.000 0.229 16 D C -0.220 176.085 176.300 0.008 0.000 1.250 16 D CA -0.101 53.898 54.000 -0.001 0.000 0.817 16 D CB -0.070 40.731 40.800 0.002 0.000 1.060 16 D HN 0.223 nan 8.370 nan 0.000 0.508 17 T N 0.117 114.671 114.554 -0.000 0.000 2.906 17 T HA 0.484 4.810 4.350 -0.040 0.000 0.295 17 T C -1.489 173.222 174.700 0.018 0.000 1.061 17 T CA -0.794 61.311 62.100 0.009 0.000 1.000 17 T CB 1.329 70.194 68.868 -0.005 0.000 1.103 17 T HN 0.030 nan 8.240 nan 0.000 0.486 18 L N 4.952 126.203 121.223 0.045 0.000 2.319 18 L HA 0.511 4.828 4.340 -0.040 0.000 0.280 18 L C -0.522 176.370 176.870 0.038 0.000 1.099 18 L CA 0.084 54.977 54.840 0.089 0.000 0.828 18 L CB 0.209 42.338 42.059 0.117 0.000 1.150 18 L HN 0.628 nan 8.230 nan 0.000 0.442 19 L N 6.534 127.753 121.223 -0.007 0.000 2.828 19 L HA 0.147 4.463 4.340 -0.040 0.000 0.233 19 L C 0.984 177.699 176.870 -0.259 0.000 1.250 19 L CA -0.481 54.239 54.840 -0.200 0.000 1.125 19 L CB 0.381 42.211 42.059 -0.382 0.000 1.432 19 L HN 0.627 nan 8.230 nan 0.000 0.444 20 L N 0.612 121.837 121.223 0.002 0.000 2.042 20 L HA -0.186 4.130 4.340 -0.040 0.000 0.210 20 L C 2.343 179.225 176.870 0.021 0.000 1.076 20 L CA 1.839 56.741 54.840 0.103 0.000 0.749 20 L CB -0.173 41.945 42.059 0.099 0.000 0.893 20 L HN 0.394 nan 8.230 nan 0.000 0.432 21 E N -0.487 119.696 120.200 -0.029 0.000 2.085 21 E HA -0.209 4.117 4.350 -0.040 0.000 0.194 21 E C 2.199 178.768 176.600 -0.050 0.000 0.994 21 E CA 1.273 57.658 56.400 -0.026 0.000 0.801 21 E CB -0.095 29.589 29.700 -0.027 0.000 0.743 21 E HN 0.363 nan 8.360 nan 0.000 0.453 22 K N -0.414 119.898 120.400 -0.147 0.000 2.097 22 K HA -0.133 4.163 4.320 -0.040 0.000 0.206 22 K C 2.019 178.567 176.600 -0.088 0.000 1.049 22 K CA 1.167 57.354 56.287 -0.166 0.000 0.933 22 K CB -0.217 32.107 32.500 -0.294 0.000 0.717 22 K HN 0.319 nan 8.250 nan 0.000 0.442 23 H N 0.421 119.518 119.070 0.045 0.000 2.357 23 H HA 0.017 4.549 4.556 -0.040 0.000 0.301 23 H C 2.163 177.567 175.328 0.127 0.000 1.082 23 H CA 1.292 57.405 56.048 0.109 0.000 1.342 23 H CB -0.341 29.495 29.762 0.123 0.000 1.389 23 H HN 0.222 nan 8.280 nan 0.000 0.511 24 A N 1.339 124.261 122.820 0.171 0.000 1.908 24 A HA -0.183 4.113 4.320 -0.040 0.000 0.218 24 A C 2.072 179.696 177.584 0.066 0.000 1.181 24 A CA 1.949 54.037 52.037 0.085 0.000 0.627 24 A CB -0.340 18.684 19.000 0.040 0.000 0.818 24 A HN 0.260 nan 8.150 nan 0.000 0.445 25 D N -1.764 118.679 120.400 0.071 0.000 2.117 25 D HA -0.154 4.462 4.640 -0.040 0.000 0.197 25 D C 1.681 178.045 176.300 0.107 0.000 0.987 25 D CA 1.593 55.630 54.000 0.063 0.000 0.829 25 D CB -0.463 40.366 40.800 0.049 0.000 0.961 25 D HN 0.609 nan 8.370 nan 0.000 0.460 26 Y N 1.325 121.654 120.300 0.049 0.000 2.145 26 Y HA -0.187 4.339 4.550 -0.040 0.000 0.286 26 Y C 2.039 178.006 175.900 0.112 0.000 1.145 26 Y CA 1.281 59.433 58.100 0.085 0.000 1.148 26 Y CB -0.262 38.261 38.460 0.107 0.000 0.981 26 Y HN -0.123 nan 8.280 nan 0.000 0.507 27 I N 0.610 121.137 120.570 -0.073 0.000 2.252 27 I HA -0.226 3.920 4.170 -0.040 0.000 0.245 27 I C 2.702 178.763 176.117 -0.093 0.000 1.102 27 I CA 1.430 62.626 61.300 -0.174 0.000 1.385 27 I CB -1.994 35.971 38.000 -0.059 0.000 1.064 27 I HN 0.369 nan 8.210 nan 0.000 0.414 28 A N 0.163 122.955 122.820 -0.047 0.000 1.986 28 A HA -0.180 4.116 4.320 -0.040 0.000 0.220 28 A C 2.412 179.970 177.584 -0.044 0.000 1.171 28 A CA 2.138 54.150 52.037 -0.042 0.000 0.640 28 A CB -0.627 18.352 19.000 -0.036 0.000 0.811 28 A HN 0.434 nan 8.150 nan 0.000 0.451 29 S N -2.325 113.345 115.700 -0.050 0.000 2.575 29 S HA 0.176 4.623 4.470 -0.040 0.000 0.215 29 S C 0.197 174.739 174.600 -0.097 0.000 0.966 29 S CA -0.502 57.662 58.200 -0.060 0.000 0.911 29 S CB -0.265 62.917 63.200 -0.029 0.000 0.780 29 S HN 0.555 nan 8.310 nan 0.000 0.514 30 Y N 2.277 122.431 120.300 -0.243 0.000 2.442 30 Y HA 0.400 4.927 4.550 -0.039 0.000 0.330 30 Y C 1.171 176.961 175.900 -0.184 0.000 1.129 30 Y CA 0.602 58.550 58.100 -0.252 0.000 1.365 30 Y CB 0.220 38.483 38.460 -0.328 0.000 1.233 30 Y HN 0.263 nan 8.280 nan 0.000 0.529 31 G N 3.093 111.346 108.800 -0.911 0.000 2.160 31 G HA2 -0.276 3.660 3.960 -0.040 0.000 0.244 31 G HA3 -0.276 3.660 3.960 -0.040 0.000 0.244 31 G C 0.214 174.716 174.900 -0.664 0.000 1.022 31 G CA 0.300 44.768 45.100 -1.054 0.000 0.741 31 G HN 0.733 nan 8.290 nan 0.000 0.508 37 Y N 2.983 123.325 120.300 0.070 0.000 2.184 37 Y HA -0.036 4.490 4.550 -0.040 0.000 0.290 37 Y C 2.282 178.254 175.900 0.121 0.000 1.129 37 Y CA 3.071 61.223 58.100 0.087 0.000 1.144 37 Y CB -0.129 38.376 38.460 0.075 0.000 0.995 37 Y HN 0.590 nan 8.280 nan 0.000 0.513 38 E N -0.641 119.620 120.200 0.102 0.000 2.274 38 E HA -0.212 4.114 4.350 -0.040 0.000 0.194 38 E C 1.886 178.530 176.600 0.073 0.000 0.996 38 E CA 1.224 57.652 56.400 0.046 0.000 0.840 38 E CB -1.386 28.448 29.700 0.223 0.000 0.772 38 E HN 0.791 nan 8.360 nan 0.000 0.491 39 Y N -0.124 120.159 120.300 -0.028 0.000 2.184 39 Y HA -0.106 4.420 4.550 -0.040 0.000 0.290 39 Y C 2.551 178.417 175.900 -0.057 0.000 1.129 39 Y CA 1.637 59.711 58.100 -0.044 0.000 1.144 39 Y CB -0.385 37.981 38.460 -0.157 0.000 0.995 39 Y HN 0.350 nan 8.280 nan 0.000 0.513 40 C N 0.269 119.612 119.300 0.073 0.000 2.440 40 C HA -0.152 4.284 4.460 -0.040 0.000 0.278 40 C C 2.610 177.562 174.990 -0.065 0.000 1.295 40 C CA 0.891 59.914 59.018 0.008 0.000 1.738 40 C CB -1.088 26.680 27.740 0.047 0.000 1.987 40 C HN 0.564 nan 8.230 nan 0.000 0.492 41 M N 1.595 121.111 119.600 -0.141 0.000 2.492 41 M HA -0.025 4.431 4.480 -0.040 0.000 0.262 41 M C 1.717 178.059 176.300 0.070 0.000 1.090 41 M CA 1.141 56.386 55.300 -0.092 0.000 1.110 41 M CB -0.894 31.537 32.600 -0.282 0.000 1.407 41 M HN 0.564 nan 8.290 nan 0.000 0.470 42 S N -1.297 114.372 115.700 -0.052 0.000 2.561 42 S HA 0.136 4.582 4.470 -0.040 0.000 0.245 42 S C 1.125 175.492 174.600 -0.389 0.000 1.001 42 S CA -0.451 57.620 58.200 -0.215 0.000 1.002 42 S CB 0.012 63.112 63.200 -0.167 0.000 0.805 42 S HN 0.415 nan 8.310 nan 0.000 0.458 43 E N 1.414 121.494 120.200 -0.201 0.000 2.150 43 E HA -0.198 4.128 4.350 -0.040 0.000 0.193 43 E C 1.432 177.867 176.600 -0.275 0.000 0.985 43 E CA 1.380 57.639 56.400 -0.234 0.000 0.814 43 E CB -0.256 29.404 29.700 -0.067 0.000 0.752 43 E HN 0.956 nan 8.360 nan 0.000 0.466 44 Y N 0.042 120.309 120.300 -0.055 0.000 2.556 44 Y HA -0.080 4.446 4.550 -0.040 0.000 0.290 44 Y C 1.303 177.069 175.900 -0.222 0.000 1.149 44 Y CA 0.540 58.626 58.100 -0.024 0.000 1.329 44 Y CB -0.297 38.219 38.460 0.093 0.000 0.975 44 Y HN 0.060 nan 8.280 nan 0.000 0.561 45 L N -2.000 118.761 121.223 -0.769 0.000 3.122 45 L HA 0.565 4.881 4.340 -0.040 0.000 0.274 45 L C 1.531 178.122 176.870 -0.465 0.000 1.222 45 L CA -0.528 53.982 54.840 -0.550 0.000 1.028 45 L CB -0.228 41.591 42.059 -0.400 0.000 1.386 45 L HN -0.086 nan 8.230 nan 0.000 0.578 46 R N 1.021 121.248 120.500 -0.455 0.000 2.096 46 R HA -0.188 4.128 4.340 -0.040 0.000 0.240 46 R C 1.957 178.136 176.300 -0.201 0.000 1.139 46 R CA 2.542 58.447 56.100 -0.325 0.000 0.952 46 R CB -0.542 29.598 30.300 -0.267 0.000 0.854 46 R HN 0.498 nan 8.270 nan 0.000 0.436 47 M N -0.163 119.368 119.600 -0.115 0.000 2.149 47 M HA -0.098 4.358 4.480 -0.040 0.000 0.261 47 M C 1.921 178.185 176.300 -0.060 0.000 1.064 47 M CA 1.916 57.244 55.300 0.047 0.000 1.102 47 M CB -0.236 32.397 32.600 0.055 0.000 1.369 47 M HN 0.176 nan 8.290 nan 0.000 0.408 48 S N -0.154 115.433 115.700 -0.188 0.000 2.371 48 S HA 0.030 4.476 4.470 -0.040 0.000 0.224 48 S C 1.963 175.801 174.600 -1.271 0.000 1.029 48 S CA 1.021 58.904 58.200 -0.530 0.000 0.978 48 S CB -1.063 61.898 63.200 -0.399 0.000 0.833 48 S HN 0.728 nan 8.310 nan 0.000 0.466 49 G N 1.788 109.955 108.800 -1.055 0.000 2.513 49 G HA2 -0.223 3.713 3.960 -0.040 0.000 0.219 49 G HA3 -0.223 3.713 3.960 -0.040 0.000 0.219 49 G C 1.455 176.188 174.900 -0.277 0.000 1.160 49 G CA 1.336 46.093 45.100 -0.572 0.000 0.767 49 G HN 0.422 nan 8.290 nan 0.000 0.571 50 V N 0.162 119.953 119.914 -0.205 0.000 2.343 50 V HA -0.222 3.874 4.120 -0.040 0.000 0.247 50 V C 2.327 178.373 176.094 -0.081 0.000 1.051 50 V CA 1.926 64.175 62.300 -0.086 0.000 1.036 50 V CB -0.787 31.031 31.823 -0.009 0.000 0.654 50 V HN 0.558 nan 8.190 nan 0.000 0.451 51 Y N -0.104 120.063 120.300 -0.222 0.000 2.181 51 Y HA -0.227 4.299 4.550 -0.040 0.000 0.288 51 Y C 2.240 178.076 175.900 -0.107 0.000 1.146 51 Y CA 1.520 59.517 58.100 -0.172 0.000 1.164 51 Y CB -0.448 37.913 38.460 -0.165 0.000 0.982 51 Y HN 0.248 nan 8.280 nan 0.000 0.515 52 W N 0.761 121.765 121.300 -0.494 0.000 2.355 52 W HA -0.018 4.618 4.660 -0.039 0.000 0.309 52 W C 2.728 178.933 176.519 -0.524 0.000 1.206 52 W CA 1.252 58.188 57.345 -0.681 0.000 1.284 52 W CB -1.518 27.694 29.460 -0.412 0.000 1.145 52 W HN 0.267 nan 8.180 nan 0.000 0.502 53 G N 0.770 109.495 108.800 -0.126 0.000 2.433 53 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.216 53 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.216 53 G C 1.696 176.498 174.900 -0.164 0.000 1.186 53 G CA 1.130 46.148 45.100 -0.136 0.000 0.779 53 G HN 0.165 nan 8.290 nan 0.000 0.543 54 L N 0.445 121.566 121.223 -0.169 0.000 2.046 54 L HA -0.086 4.230 4.340 -0.040 0.000 0.208 54 L C 3.205 179.940 176.870 -0.224 0.000 1.077 54 L CA 1.593 56.325 54.840 -0.180 0.000 0.747 54 L CB -0.853 41.091 42.059 -0.192 0.000 0.896 54 L HN 0.199 nan 8.230 nan 0.000 0.432 55 T N -0.830 113.541 114.554 -0.305 0.000 2.777 55 T HA -0.182 4.144 4.350 -0.040 0.000 0.266 55 T C 1.917 176.444 174.700 -0.288 0.000 1.040 55 T CA 1.345 63.258 62.100 -0.313 0.000 1.141 55 T CB -0.274 68.296 68.868 -0.496 0.000 0.868 55 T HN 0.126 nan 8.240 nan 0.000 0.444 56 V N 1.529 121.250 119.914 -0.321 0.000 2.427 56 V HA -0.127 3.969 4.120 -0.040 0.000 0.248 56 V C 2.292 178.288 176.094 -0.163 0.000 1.051 56 V CA 1.400 63.538 62.300 -0.271 0.000 1.048 56 V CB -0.473 31.176 31.823 -0.291 0.000 0.666 56 V HN 0.384 nan 8.190 nan 0.000 0.456 57 M N -0.479 119.037 119.600 -0.141 0.000 2.117 57 M HA -0.135 4.321 4.480 -0.040 0.000 0.262 57 M C 2.025 178.275 176.300 -0.082 0.000 1.065 57 M CA 2.057 57.299 55.300 -0.097 0.000 1.114 57 M CB -1.456 31.084 32.600 -0.100 0.000 1.361 57 M HN 0.416 nan 8.290 nan 0.000 0.408 58 D N 0.420 120.760 120.400 -0.100 0.000 2.144 58 D HA -0.073 4.543 4.640 -0.040 0.000 0.200 58 D C 2.154 178.423 176.300 -0.053 0.000 0.978 58 D CA 0.892 54.851 54.000 -0.068 0.000 0.833 58 D CB -0.040 40.706 40.800 -0.090 0.000 0.961 58 D HN 0.286 nan 8.370 nan 0.000 0.470 59 L N -0.419 120.754 121.223 -0.083 0.000 2.131 59 L HA -0.091 4.225 4.340 -0.040 0.000 0.210 59 L C 2.257 179.106 176.870 -0.036 0.000 1.092 59 L CA 0.752 55.551 54.840 -0.069 0.000 0.759 59 L CB -0.266 41.721 42.059 -0.119 0.000 0.903 59 L HN 0.127 nan 8.230 nan 0.000 0.435 60 M N -1.079 118.502 119.600 -0.032 0.000 2.561 60 M HA 0.165 4.621 4.480 -0.040 0.000 0.238 60 M C 1.241 177.555 176.300 0.022 0.000 1.131 60 M CA 0.671 55.974 55.300 0.004 0.000 1.046 60 M CB 0.366 32.975 32.600 0.016 0.000 1.532 60 M HN 0.369 nan 8.290 nan 0.000 0.497 61 G N 0.830 109.643 108.800 0.023 0.000 2.137 61 G HA2 -0.197 3.739 3.960 -0.040 0.000 0.237 61 G HA3 -0.197 3.739 3.960 -0.040 0.000 0.237 61 G C 0.302 175.267 174.900 0.109 0.000 1.002 61 G CA -0.050 45.087 45.100 0.062 0.000 0.702 61 G HN 0.474 nan 8.290 nan 0.000 0.515 62 Q N -0.893 118.921 119.800 0.023 0.000 2.135 62 Q HA 0.321 4.637 4.340 -0.040 0.000 0.231 62 Q C 2.044 177.900 176.000 -0.239 0.000 0.817 62 Q CA -0.272 55.457 55.803 -0.123 0.000 1.073 62 Q CB 0.382 29.052 28.738 -0.112 0.000 1.176 62 Q HN 0.512 nan 8.270 nan 0.000 0.478 63 L N 2.054 123.240 121.223 -0.062 0.000 2.127 63 L HA -0.185 4.131 4.340 -0.040 0.000 0.211 63 L C 2.386 179.251 176.870 -0.008 0.000 1.089 63 L CA 2.038 56.858 54.840 -0.033 0.000 0.757 63 L CB -0.446 41.625 42.059 0.020 0.000 0.899 63 L HN 0.397 nan 8.230 nan 0.000 0.434 64 H N -0.914 118.191 119.070 0.059 0.000 2.489 64 H HA -0.133 4.399 4.556 -0.040 0.000 0.293 64 H C 1.818 177.175 175.328 0.048 0.000 1.066 64 H CA 1.287 57.372 56.048 0.062 0.000 1.305 64 H CB -0.573 29.215 29.762 0.042 0.000 1.386 64 H HN 0.405 nan 8.280 nan 0.000 0.551 65 R N -0.125 120.135 120.500 -0.400 0.000 2.316 65 R HA 0.083 4.399 4.340 -0.040 0.000 0.202 65 R C 0.433 176.689 176.300 -0.073 0.000 1.029 65 R CA 0.170 56.148 56.100 -0.204 0.000 1.018 65 R CB 0.182 30.320 30.300 -0.269 0.000 0.888 65 R HN 0.220 nan 8.270 nan 0.000 0.471 66 M N 0.063 119.645 119.600 -0.030 0.000 2.494 66 M HA 0.135 4.591 4.480 -0.040 0.000 0.300 66 M C 0.108 176.443 176.300 0.057 0.000 1.189 66 M CA -0.817 54.497 55.300 0.024 0.000 0.982 66 M CB 0.537 33.169 32.600 0.054 0.000 1.534 66 M HN -0.196 nan 8.290 nan 0.000 0.488 67 N N 1.816 120.546 118.700 0.049 0.000 2.678 67 N HA 0.092 4.809 4.740 -0.040 0.000 0.231 67 N C 0.541 176.048 175.510 -0.005 0.000 1.038 67 N CA 0.091 53.150 53.050 0.015 0.000 0.932 67 N CB 0.660 39.144 38.487 -0.005 0.000 1.176 67 N HN 0.628 nan 8.380 nan 0.000 0.511 68 K N 2.422 122.769 120.400 -0.087 0.000 2.002 68 K HA -0.189 4.107 4.320 -0.040 0.000 0.209 68 K C 1.404 177.837 176.600 -0.279 0.000 1.048 68 K CA 1.464 57.513 56.287 -0.397 0.000 0.930 68 K CB 0.081 32.187 32.500 -0.658 0.000 0.714 68 K HN 0.565 nan 8.250 nan 0.000 0.438 69 E N 0.551 120.651 120.200 -0.166 0.000 2.110 69 E HA -0.248 4.078 4.350 -0.040 0.000 0.193 69 E C 1.977 178.547 176.600 -0.049 0.000 0.988 69 E CA 1.374 57.712 56.400 -0.105 0.000 0.804 69 E CB -0.016 29.643 29.700 -0.069 0.000 0.745 69 E HN 0.425 nan 8.360 nan 0.000 0.458 70 E N 0.324 120.506 120.200 -0.030 0.000 2.077 70 E HA -0.195 4.131 4.350 -0.040 0.000 0.193 70 E C 2.127 178.759 176.600 0.053 0.000 0.989 70 E CA 1.315 57.718 56.400 0.005 0.000 0.800 70 E CB -0.099 29.595 29.700 -0.011 0.000 0.746 70 E HN 0.407 nan 8.360 nan 0.000 0.452 71 I N 0.915 121.519 120.570 0.056 0.000 2.315 71 I HA -0.269 3.877 4.170 -0.040 0.000 0.248 71 I C 2.360 178.578 176.117 0.169 0.000 1.117 71 I CA 0.696 62.090 61.300 0.156 0.000 1.404 71 I CB -0.119 38.006 38.000 0.208 0.000 1.071 71 I HN 0.201 nan 8.210 nan 0.000 0.419 72 L N -0.247 121.007 121.223 0.051 0.000 2.046 72 L HA -0.181 4.136 4.340 -0.040 0.000 0.208 72 L C 2.571 179.459 176.870 0.030 0.000 1.077 72 L CA 0.979 55.830 54.840 0.019 0.000 0.747 72 L CB -0.589 41.433 42.059 -0.061 0.000 0.896 72 L HN 0.091 nan 8.230 nan 0.000 0.432 73 V N -0.384 119.557 119.914 0.044 0.000 2.358 73 V HA -0.300 3.796 4.120 -0.040 0.000 0.246 73 V C 2.251 178.390 176.094 0.075 0.000 1.047 73 V CA 1.774 64.099 62.300 0.042 0.000 1.035 73 V CB -0.598 31.250 31.823 0.040 0.000 0.658 73 V HN 0.352 nan 8.190 nan 0.000 0.452 74 F N 0.817 120.753 119.950 -0.023 0.000 2.095 74 F HA -0.199 4.304 4.527 -0.040 0.000 0.298 74 F C 2.083 177.867 175.800 -0.027 0.000 1.104 74 F CA 1.723 59.708 58.000 -0.025 0.000 1.232 74 F CB -0.313 38.676 39.000 -0.019 0.000 0.987 74 F HN 0.071 nan 8.300 nan 0.000 0.475 75 I N 0.405 120.900 120.570 -0.125 0.000 2.179 75 I HA -0.323 3.823 4.170 -0.040 0.000 0.242 75 I C 2.532 178.530 176.117 -0.197 0.000 1.088 75 I CA 1.840 63.008 61.300 -0.220 0.000 1.357 75 I CB -0.607 37.367 38.000 -0.043 0.000 1.051 75 I HN 0.127 nan 8.210 nan 0.000 0.409 76 K N 0.900 121.229 120.400 -0.117 0.000 2.103 76 K HA -0.156 4.140 4.320 -0.040 0.000 0.207 76 K C 2.080 178.597 176.600 -0.138 0.000 1.048 76 K CA 1.736 57.962 56.287 -0.102 0.000 0.930 76 K CB -0.001 32.463 32.500 -0.061 0.000 0.716 76 K HN 0.146 nan 8.250 nan 0.000 0.444 77 S N -0.227 115.377 115.700 -0.160 0.000 2.474 77 S HA -0.083 4.363 4.470 -0.040 0.000 0.235 77 S C 1.522 175.968 174.600 -0.257 0.000 0.997 77 S CA 0.860 58.955 58.200 -0.175 0.000 0.949 77 S CB -0.071 63.057 63.200 -0.118 0.000 0.766 77 S HN 0.432 nan 8.310 nan 0.000 0.517 78 C N 1.144 120.250 119.300 -0.322 0.000 2.791 78 C HA 0.271 4.707 4.460 -0.040 0.000 0.270 78 C C 1.038 175.952 174.990 -0.126 0.000 1.257 78 C CA -0.679 58.170 59.018 -0.282 0.000 1.699 78 C CB -1.234 26.241 27.740 -0.441 0.000 1.904 78 C HN 0.561 nan 8.230 nan 0.000 0.603 79 Q N 1.396 121.109 119.800 -0.146 0.000 2.288 79 Q HA 0.179 4.495 4.340 -0.040 0.000 0.258 79 Q C -0.203 175.731 176.000 -0.110 0.000 0.957 79 Q CA 0.144 55.901 55.803 -0.078 0.000 0.919 79 Q CB 0.475 29.162 28.738 -0.086 0.000 1.185 79 Q HN 0.634 nan 8.270 nan 0.000 0.408 80 H N 2.168 121.155 119.070 -0.140 0.000 2.500 80 H HA 0.118 4.650 4.556 -0.040 0.000 0.351 80 H C 0.988 176.261 175.328 -0.092 0.000 1.281 80 H CA 0.361 56.346 56.048 -0.105 0.000 1.368 80 H CB 1.205 30.904 29.762 -0.104 0.000 1.616 80 H HN 0.925 nan 8.280 nan 0.000 0.591 81 E N 0.327 120.561 120.200 0.056 0.000 2.204 81 E HA -0.138 4.188 4.350 -0.040 0.000 0.195 81 E C 2.099 178.712 176.600 0.022 0.000 0.990 81 E CA 1.441 57.853 56.400 0.020 0.000 0.821 81 E CB -1.264 28.449 29.700 0.021 0.000 0.750 81 E HN 0.707 nan 8.360 nan 0.000 0.477 82 C N -2.476 116.842 119.300 0.030 0.000 2.472 82 C HA 0.565 5.001 4.460 -0.040 0.000 0.278 82 C C 2.488 177.492 174.990 0.022 0.000 1.447 82 C CA 0.349 59.392 59.018 0.041 0.000 1.773 82 C CB -0.585 27.199 27.740 0.073 0.000 1.793 82 C HN 1.243 nan 8.230 nan 0.000 0.544 83 G N -0.062 108.701 108.800 -0.062 0.000 2.232 83 G HA2 0.049 3.985 3.960 -0.040 0.000 0.226 83 G HA3 0.049 3.985 3.960 -0.040 0.000 0.226 83 G C 0.470 175.208 174.900 -0.269 0.000 0.996 83 G CA 0.100 45.151 45.100 -0.082 0.000 0.626 83 G HN 1.174 nan 8.290 nan 0.000 0.509 84 G N -0.540 107.823 108.800 -0.728 0.000 2.539 84 G HA2 0.598 4.535 3.960 -0.040 0.000 0.258 84 G HA3 0.598 4.535 3.960 -0.040 0.000 0.258 84 G C -0.189 174.454 174.900 -0.428 0.000 1.202 84 G CA 0.358 44.764 45.100 -1.156 0.000 0.851 84 G HN 1.035 nan 8.290 nan 0.000 0.556 85 V N 0.778 120.539 119.914 -0.255 0.000 2.495 85 V HA 0.501 4.598 4.120 -0.040 0.000 0.298 85 V C 0.499 176.616 176.094 0.038 0.000 1.031 85 V CA -0.717 61.552 62.300 -0.051 0.000 0.871 85 V CB 1.351 33.154 31.823 -0.035 0.000 0.988 85 V HN 1.030 nan 8.190 nan 0.000 0.432 86 S N 3.401 119.141 115.700 0.068 0.000 2.693 86 S HA 0.642 5.089 4.470 -0.040 0.000 0.276 86 S C 1.192 175.737 174.600 -0.093 0.000 1.192 86 S CA 0.022 58.260 58.200 0.063 0.000 0.994 86 S CB 1.699 64.989 63.200 0.149 0.000 1.012 86 S HN 1.054 nan 8.310 nan 0.000 0.550 87 A N 0.325 122.920 122.820 -0.375 0.000 2.066 87 A HA 0.369 4.665 4.320 -0.040 0.000 0.218 87 A C 1.143 178.494 177.584 -0.389 0.000 1.157 87 A CA 0.965 52.558 52.037 -0.740 0.000 0.670 87 A CB -0.541 17.708 19.000 -1.252 0.000 0.804 87 A HN 0.914 nan 8.150 nan 0.000 0.453 88 S N -2.468 113.019 115.700 -0.354 0.000 2.615 88 S HA 0.494 4.940 4.470 -0.040 0.000 0.268 88 S C -1.144 173.392 174.600 -0.108 0.000 1.146 88 S CA -0.781 57.290 58.200 -0.215 0.000 0.818 88 S CB 0.437 63.353 63.200 -0.473 0.000 1.111 88 S HN 0.250 nan 8.310 nan 0.000 0.465 89 I N 2.744 123.325 120.570 0.018 0.000 2.598 89 I HA 0.365 4.511 4.170 -0.040 0.000 0.284 89 I C 1.620 177.834 176.117 0.163 0.000 1.140 89 I CA 1.477 62.801 61.300 0.039 0.000 1.420 89 I CB 0.384 38.415 38.000 0.053 0.000 1.387 89 I HN 1.084 nan 8.210 nan 0.000 0.553 90 G N 4.128 113.021 108.800 0.155 0.000 2.241 90 G HA2 -0.218 3.718 3.960 -0.040 0.000 0.244 90 G HA3 -0.218 3.718 3.960 -0.040 0.000 0.244 90 G C 0.379 175.428 174.900 0.248 0.000 0.998 90 G CA -0.349 44.865 45.100 0.189 0.000 0.621 90 G HN 0.691 nan 8.290 nan 0.000 0.519 91 H N 0.851 119.981 119.070 0.100 0.000 2.534 91 H HA 0.396 4.928 4.556 -0.040 0.000 0.364 91 H C -0.447 174.926 175.328 0.074 0.000 1.328 91 H CA -0.143 55.950 56.048 0.074 0.000 1.415 91 H CB 0.673 30.445 29.762 0.017 0.000 1.573 91 H HN 0.198 nan 8.280 nan 0.000 0.601 92 D N 1.811 122.292 120.400 0.134 0.000 2.225 92 D HA 0.174 4.790 4.640 -0.040 0.000 0.249 92 D C -2.087 174.177 176.300 -0.059 0.000 1.052 92 D CA -1.593 52.390 54.000 -0.028 0.000 0.909 92 D CB 0.941 41.798 40.800 0.095 0.000 1.186 92 D HN 0.265 nan 8.370 nan 0.000 0.431 93 P HA 0.156 nan 4.420 nan 0.000 0.271 93 P C -0.874 176.511 177.300 0.141 0.000 1.218 93 P CA 0.097 63.092 63.100 -0.175 0.000 0.780 93 P CB 0.773 32.198 31.700 -0.458 0.000 0.901 94 H N 0.276 119.418 119.070 0.120 0.000 3.079 94 H HA 0.250 4.782 4.556 -0.040 0.000 0.356 94 H C 0.898 176.278 175.328 0.087 0.000 1.221 94 H CA -0.664 55.465 56.048 0.135 0.000 1.185 94 H CB 1.002 30.843 29.762 0.133 0.000 1.882 94 H HN 0.121 nan 8.280 nan 0.000 0.543 95 L N 2.841 123.983 121.223 -0.136 0.000 2.081 95 L HA -0.202 4.114 4.340 -0.040 0.000 0.212 95 L C 1.873 178.768 176.870 0.042 0.000 1.080 95 L CA 1.308 56.133 54.840 -0.026 0.000 0.754 95 L CB -0.329 41.605 42.059 -0.207 0.000 0.893 95 L HN 0.684 nan 8.230 nan 0.000 0.433 96 L N -1.638 119.641 121.223 0.093 0.000 2.012 96 L HA -0.269 4.047 4.340 -0.040 0.000 0.210 96 L C 2.382 179.070 176.870 -0.302 0.000 1.073 96 L CA 1.558 56.288 54.840 -0.184 0.000 0.748 96 L CB -0.591 41.135 42.059 -0.555 0.000 0.891 96 L HN 0.231 nan 8.230 nan 0.000 0.431 97 Y N -1.250 119.133 120.300 0.137 0.000 2.490 97 Y HA -0.042 4.485 4.550 -0.039 0.000 0.285 97 Y C 2.715 178.621 175.900 0.010 0.000 1.117 97 Y CA 0.590 58.715 58.100 0.043 0.000 1.262 97 Y CB -1.251 37.224 38.460 0.025 0.000 1.043 97 Y HN 0.061 nan 8.280 nan 0.000 0.553 98 T N 0.995 115.617 114.554 0.113 0.000 2.708 98 T HA -0.186 4.141 4.350 -0.040 0.000 0.266 98 T C 1.997 176.708 174.700 0.018 0.000 1.037 98 T CA 1.517 63.648 62.100 0.051 0.000 1.146 98 T CB -0.598 68.316 68.868 0.077 0.000 0.865 98 T HN 0.203 nan 8.240 nan 0.000 0.435 99 L N 1.369 122.594 121.223 0.003 0.000 1.994 99 L HA -0.047 4.269 4.340 -0.040 0.000 0.208 99 L C 2.486 179.310 176.870 -0.078 0.000 1.071 99 L CA 1.818 56.637 54.840 -0.035 0.000 0.745 99 L CB -1.154 40.888 42.059 -0.028 0.000 0.892 99 L HN 0.101 nan 8.230 nan 0.000 0.431 100 S N 0.064 115.716 115.700 -0.081 0.000 2.365 100 S HA -0.243 4.203 4.470 -0.040 0.000 0.225 100 S C 2.098 176.669 174.600 -0.049 0.000 1.039 100 S CA 1.381 59.493 58.200 -0.146 0.000 1.033 100 S CB -0.822 62.369 63.200 -0.015 0.000 0.887 100 S HN 0.717 nan 8.310 nan 0.000 0.447 101 A N 0.931 123.757 122.820 0.010 0.000 1.908 101 A HA -0.074 4.222 4.320 -0.040 0.000 0.218 101 A C 2.346 179.932 177.584 0.003 0.000 1.181 101 A CA 1.681 53.729 52.037 0.018 0.000 0.627 101 A CB -0.906 18.094 19.000 0.000 0.000 0.818 101 A HN 0.361 nan 8.150 nan 0.000 0.445 102 V N -0.151 119.753 119.914 -0.016 0.000 2.515 102 V HA -0.288 3.808 4.120 -0.040 0.000 0.250 102 V C 2.603 178.682 176.094 -0.024 0.000 1.058 102 V CA 2.157 64.444 62.300 -0.021 0.000 1.064 102 V CB -0.836 30.973 31.823 -0.024 0.000 0.675 102 V HN 0.640 nan 8.190 nan 0.000 0.461 103 Q N -0.469 119.305 119.800 -0.044 0.000 2.079 103 Q HA -0.139 4.177 4.340 -0.040 0.000 0.200 103 Q C 2.283 178.303 176.000 0.034 0.000 0.974 103 Q CA 1.726 57.514 55.803 -0.025 0.000 0.840 103 Q CB -0.212 28.436 28.738 -0.150 0.000 0.898 103 Q HN 0.567 nan 8.270 nan 0.000 0.430 104 I N 0.684 121.287 120.570 0.055 0.000 2.127 104 I HA -0.324 3.822 4.170 -0.040 0.000 0.241 104 I C 2.147 178.285 176.117 0.036 0.000 1.075 104 I CA 1.269 62.596 61.300 0.045 0.000 1.334 104 I CB -0.286 37.776 38.000 0.102 0.000 1.040 104 I HN 0.210 nan 8.210 nan 0.000 0.405 105 L N -0.160 121.099 121.223 0.061 0.000 2.131 105 L HA -0.182 4.134 4.340 -0.040 0.000 0.210 105 L C 2.575 179.468 176.870 0.039 0.000 1.092 105 L CA 1.316 56.195 54.840 0.066 0.000 0.759 105 L CB -0.969 41.092 42.059 0.004 0.000 0.903 105 L HN 0.291 nan 8.230 nan 0.000 0.435 106 T N 0.308 114.864 114.554 0.004 0.000 2.737 106 T HA -0.135 4.191 4.350 -0.040 0.000 0.265 106 T C 2.008 176.701 174.700 -0.011 0.000 1.038 106 T CA 1.065 63.156 62.100 -0.014 0.000 1.144 106 T CB -0.255 68.584 68.868 -0.049 0.000 0.866 106 T HN 0.190 nan 8.240 nan 0.000 0.434 107 L N -0.390 120.807 121.223 -0.044 0.000 2.081 107 L HA -0.158 4.158 4.340 -0.040 0.000 0.212 107 L C 2.010 178.837 176.870 -0.071 0.000 1.080 107 L CA 1.535 56.309 54.840 -0.110 0.000 0.754 107 L CB -0.481 41.424 42.059 -0.256 0.000 0.893 107 L HN 0.314 nan 8.230 nan 0.000 0.433 108 Y N -1.052 119.254 120.300 0.010 0.000 2.468 108 Y HA 0.043 4.570 4.550 -0.039 0.000 0.268 108 Y C 0.620 176.521 175.900 0.001 0.000 1.177 108 Y CA -0.762 57.342 58.100 0.006 0.000 1.265 108 Y CB -0.469 37.990 38.460 -0.001 0.000 1.103 108 Y HN 0.156 nan 8.280 nan 0.000 0.522 109 D N 0.219 120.700 120.400 0.135 0.000 2.686 109 D HA -0.202 4.415 4.640 -0.040 0.000 0.235 109 D C -0.335 176.011 176.300 0.076 0.000 1.160 109 D CA 0.977 55.032 54.000 0.092 0.000 0.645 109 D CB -1.051 39.807 40.800 0.095 0.000 1.039 109 D HN 0.160 nan 8.370 nan 0.000 0.423 110 S N 0.173 115.862 115.700 -0.018 0.000 2.794 110 S HA 0.196 4.643 4.470 -0.040 0.000 0.244 110 S C 1.570 175.916 174.600 -0.423 0.000 1.045 110 S CA -0.697 57.325 58.200 -0.297 0.000 1.114 110 S CB 0.332 63.426 63.200 -0.176 0.000 1.085 110 S HN 0.261 nan 8.310 nan 0.000 0.488 111 I N 2.832 123.270 120.570 -0.220 0.000 2.335 111 I HA -0.174 3.972 4.170 -0.040 0.000 0.251 111 I C 2.506 178.547 176.117 -0.128 0.000 1.129 111 I CA 1.637 62.868 61.300 -0.115 0.000 1.402 111 I CB -0.974 37.020 38.000 -0.011 0.000 1.069 111 I HN 0.615 nan 8.210 nan 0.000 0.424 112 H N -0.576 118.499 119.070 0.008 0.000 2.561 112 H HA 0.054 4.586 4.556 -0.040 0.000 0.278 112 H C 2.090 177.417 175.328 -0.001 0.000 1.014 112 H CA 0.577 56.626 56.048 0.002 0.000 1.211 112 H CB -0.811 28.951 29.762 0.001 0.000 1.365 112 H HN 0.144 nan 8.280 nan 0.000 0.594 113 V N 2.200 121.956 119.914 -0.262 0.000 2.490 113 V HA -0.137 3.959 4.120 -0.040 0.000 0.250 113 V C 1.733 177.799 176.094 -0.047 0.000 1.061 113 V CA 1.637 63.869 62.300 -0.114 0.000 1.064 113 V CB -0.418 31.315 31.823 -0.151 0.000 0.670 113 V HN 0.493 nan 8.190 nan 0.000 0.461 114 I N -2.847 117.694 120.570 -0.049 0.000 3.100 114 I HA 0.424 4.570 4.170 -0.040 0.000 0.312 114 I C 0.042 176.154 176.117 -0.008 0.000 1.063 114 I CA -0.855 60.425 61.300 -0.032 0.000 1.031 114 I CB 1.474 39.447 38.000 -0.044 0.000 1.243 114 I HN -0.081 nan 8.210 nan 0.000 0.483 115 N N 1.670 120.364 118.700 -0.010 0.000 2.415 115 N HA 0.228 4.944 4.740 -0.040 0.000 0.250 115 N C 0.666 176.179 175.510 0.005 0.000 1.127 115 N CA -0.363 52.688 53.050 0.002 0.000 0.945 115 N CB 1.060 39.545 38.487 -0.003 0.000 1.196 115 N HN 0.554 nan 8.380 nan 0.000 0.499 116 V N 2.894 122.817 119.914 0.014 0.000 2.427 116 V HA -0.190 3.906 4.120 -0.040 0.000 0.248 116 V C 1.383 177.489 176.094 0.020 0.000 1.051 116 V CA 1.461 63.770 62.300 0.015 0.000 1.048 116 V CB -0.359 31.476 31.823 0.020 0.000 0.666 116 V HN 0.694 nan 8.190 nan 0.000 0.456 117 D N 0.100 120.512 120.400 0.020 0.000 2.144 117 D HA -0.139 4.477 4.640 -0.040 0.000 0.199 117 D C 2.255 178.572 176.300 0.029 0.000 0.984 117 D CA 1.180 55.193 54.000 0.022 0.000 0.834 117 D CB -0.143 40.667 40.800 0.018 0.000 0.955 117 D HN 0.412 nan 8.370 nan 0.000 0.465 118 K N 0.078 120.494 120.400 0.027 0.000 2.167 118 K HA 0.007 4.303 4.320 -0.040 0.000 0.203 118 K C 2.109 178.746 176.600 0.061 0.000 1.052 118 K CA 0.194 56.503 56.287 0.036 0.000 0.956 118 K CB 0.190 32.701 32.500 0.018 0.000 0.735 118 K HN -0.026 nan 8.250 nan 0.000 0.451 119 V N 1.144 121.085 119.914 0.045 0.000 2.287 119 V HA -0.250 3.846 4.120 -0.040 0.000 0.248 119 V C 2.257 178.415 176.094 0.106 0.000 1.053 119 V CA 1.592 63.934 62.300 0.071 0.000 1.027 119 V CB -0.365 31.478 31.823 0.033 0.000 0.646 119 V HN 0.066 nan 8.190 nan 0.000 0.447 120 V N 0.357 120.310 119.914 0.064 0.000 2.287 120 V HA -0.299 3.797 4.120 -0.040 0.000 0.248 120 V C 2.708 178.841 176.094 0.066 0.000 1.053 120 V CA 2.175 64.508 62.300 0.054 0.000 1.027 120 V CB -1.250 30.594 31.823 0.034 0.000 0.646 120 V HN 0.573 nan 8.190 nan 0.000 0.447 121 A N -0.992 121.870 122.820 0.071 0.000 1.902 121 A HA -0.270 4.027 4.320 -0.040 0.000 0.217 121 A C 2.166 179.803 177.584 0.090 0.000 1.181 121 A CA 2.088 54.164 52.037 0.065 0.000 0.623 121 A CB -0.797 18.237 19.000 0.057 0.000 0.818 121 A HN 0.628 nan 8.150 nan 0.000 0.443 122 Y N 0.818 121.113 120.300 -0.008 0.000 2.097 122 Y HA -0.229 4.297 4.550 -0.040 0.000 0.282 122 Y C 2.400 178.296 175.900 -0.006 0.000 1.152 122 Y CA 2.089 60.178 58.100 -0.018 0.000 1.136 122 Y CB -0.524 37.922 38.460 -0.025 0.000 0.975 122 Y HN 0.069 nan 8.280 nan 0.000 0.498 123 V N 0.671 120.595 119.914 0.016 0.000 2.295 123 V HA -0.371 3.725 4.120 -0.040 0.000 0.246 123 V C 2.421 178.536 176.094 0.036 0.000 1.049 123 V CA 2.325 64.593 62.300 -0.053 0.000 1.024 123 V CB -0.949 30.872 31.823 -0.004 0.000 0.648 123 V HN 0.480 nan 8.190 nan 0.000 0.447 124 Q N 0.459 120.290 119.800 0.052 0.000 2.112 124 Q HA -0.266 4.050 4.340 -0.040 0.000 0.206 124 Q C 2.350 178.340 176.000 -0.016 0.000 0.987 124 Q CA 2.365 58.202 55.803 0.058 0.000 0.858 124 Q CB -0.218 28.539 28.738 0.032 0.000 0.905 124 Q HN 0.805 nan 8.270 nan 0.000 0.420 125 S N -0.668 114.986 115.700 -0.076 0.000 2.474 125 S HA -0.056 4.390 4.470 -0.040 0.000 0.235 125 S C 1.617 176.109 174.600 -0.181 0.000 0.997 125 S CA 0.591 58.716 58.200 -0.126 0.000 0.949 125 S CB -0.114 63.011 63.200 -0.127 0.000 0.766 125 S HN 0.439 nan 8.310 nan 0.000 0.517 126 L N 0.415 121.525 121.223 -0.188 0.000 2.592 126 L HA 0.288 4.605 4.340 -0.040 0.000 0.227 126 L C 1.322 178.071 176.870 -0.200 0.000 1.127 126 L CA -0.034 54.694 54.840 -0.187 0.000 0.884 126 L CB -0.135 41.795 42.059 -0.216 0.000 1.065 126 L HN 0.389 nan 8.230 nan 0.000 0.457 127 Q N 1.247 120.841 119.800 -0.344 0.000 2.327 127 Q HA 0.149 4.465 4.340 -0.040 0.000 0.254 127 Q C -0.472 175.245 176.000 -0.471 0.000 0.952 127 Q CA -0.117 55.203 55.803 -0.805 0.000 0.884 127 Q CB 0.935 29.145 28.738 -0.879 0.000 1.224 127 Q HN -0.031 nan 8.270 nan 0.000 0.422 128 K N 2.381 122.486 120.400 -0.492 0.000 2.210 128 K HA 0.181 4.477 4.320 -0.040 0.000 0.236 128 K C 0.613 177.052 176.600 -0.269 0.000 1.016 128 K CA -0.465 55.629 56.287 -0.321 0.000 0.913 128 K CB 0.672 32.990 32.500 -0.304 0.000 1.141 128 K HN 0.668 nan 8.250 nan 0.000 0.462 129 E N 0.966 121.057 120.200 -0.182 0.000 2.118 129 E HA -0.210 4.116 4.350 -0.040 0.000 0.195 129 E C 0.754 177.287 176.600 -0.113 0.000 0.992 129 E CA 1.665 57.988 56.400 -0.127 0.000 0.804 129 E CB 0.072 29.720 29.700 -0.086 0.000 0.741 129 E HN 0.544 nan 8.360 nan 0.000 0.458 130 D N -0.816 119.508 120.400 -0.127 0.000 2.363 130 D HA -0.026 4.590 4.640 -0.040 0.000 0.226 130 D C 1.283 177.532 176.300 -0.086 0.000 1.020 130 D CA 0.910 54.868 54.000 -0.069 0.000 0.892 130 D CB 0.183 40.978 40.800 -0.009 0.000 0.900 130 D HN 0.261 nan 8.370 nan 0.000 0.531 131 G N -0.075 108.600 108.800 -0.208 0.000 2.213 131 G HA2 -0.292 3.644 3.960 -0.040 0.000 0.236 131 G HA3 -0.292 3.644 3.960 -0.040 0.000 0.236 131 G C 0.490 175.142 174.900 -0.413 0.000 0.991 131 G CA 0.378 45.354 45.100 -0.206 0.000 0.629 131 G HN 0.841 nan 8.290 nan 0.000 0.517 132 S N -0.182 115.069 115.700 -0.749 0.000 2.596 132 S HA 0.690 5.136 4.470 -0.040 0.000 0.260 132 S C -0.193 173.991 174.600 -0.693 0.000 1.336 132 S CA -0.129 57.455 58.200 -1.027 0.000 0.993 132 S CB 1.011 63.156 63.200 -1.759 0.000 0.923 132 S HN 0.550 nan 8.310 nan 0.000 0.567 133 F N 0.163 119.965 119.950 -0.246 0.000 2.495 133 F HA 0.660 5.163 4.527 -0.040 0.000 0.327 133 F C 0.669 176.465 175.800 -0.006 0.000 1.103 133 F CA -0.674 57.265 58.000 -0.101 0.000 0.949 133 F CB 1.686 40.681 39.000 -0.007 0.000 1.142 133 F HN 0.909 nan 8.300 nan 0.000 0.457 134 A N 1.500 124.359 122.820 0.065 0.000 2.322 134 A HA 0.520 4.816 4.320 -0.040 0.000 0.269 134 A C 1.327 178.779 177.584 -0.220 0.000 1.094 134 A CA 0.146 52.194 52.037 0.018 0.000 0.807 134 A CB 0.264 19.215 19.000 -0.082 0.000 1.047 134 A HN 1.014 nan 8.150 nan 0.000 0.487 135 G N -0.017 108.398 108.800 -0.642 0.000 2.448 135 G HA2 0.267 4.204 3.960 -0.040 0.000 0.218 135 G HA3 0.267 4.204 3.960 -0.040 0.000 0.218 135 G C 0.260 174.460 174.900 -1.167 0.000 1.135 135 G CA 1.334 45.489 45.100 -1.575 0.000 0.784 135 G HN 1.032 nan 8.290 nan 0.000 0.543 136 D N -2.011 118.049 120.400 -0.566 0.000 2.865 136 D HA 0.020 4.636 4.640 -0.040 0.000 0.343 136 D C 1.366 177.550 176.300 -0.194 0.000 1.372 136 D CA -0.355 53.471 54.000 -0.291 0.000 0.862 136 D CB -0.238 40.516 40.800 -0.077 0.000 1.425 136 D HN 0.175 nan 8.370 nan 0.000 0.501 137 I N -2.983 117.460 120.570 -0.212 0.000 2.850 137 I HA 0.070 4.216 4.170 -0.040 0.000 0.266 137 I C 0.713 176.555 176.117 -0.459 0.000 1.257 137 I CA 0.508 61.582 61.300 -0.377 0.000 1.465 137 I CB -0.483 37.211 38.000 -0.511 0.000 1.091 137 I HN 0.246 nan 8.210 nan 0.000 0.467 138 W N 1.864 123.149 121.300 -0.025 0.000 3.139 138 W HA 0.388 5.023 4.660 -0.040 0.000 0.260 138 W C 1.866 178.385 176.519 -0.001 0.000 1.312 138 W CA 0.643 57.986 57.345 -0.002 0.000 1.606 138 W CB 0.194 29.668 29.460 0.023 0.000 1.118 138 W HN 0.380 nan 8.180 nan 0.000 0.675 139 G N 0.592 109.461 108.800 0.115 0.000 2.157 139 G HA2 -0.314 3.622 3.960 -0.040 0.000 0.239 139 G HA3 -0.314 3.622 3.960 -0.040 0.000 0.239 139 G C 0.085 175.051 174.900 0.110 0.000 0.982 139 G CA -0.148 44.990 45.100 0.064 0.000 0.650 139 G HN 0.306 nan 8.290 nan 0.000 0.527 140 E N 0.825 121.131 120.200 0.176 0.000 2.417 140 E HA 0.312 4.638 4.350 -0.040 0.000 0.261 140 E C 0.250 177.051 176.600 0.335 0.000 1.000 140 E CA -0.309 56.243 56.400 0.254 0.000 0.919 140 E CB 0.158 30.069 29.700 0.350 0.000 0.955 140 E HN 0.204 nan 8.360 nan 0.000 0.455 141 I N 4.612 125.326 120.570 0.239 0.000 2.377 141 I HA 0.344 4.490 4.170 -0.040 0.000 0.293 141 I C -0.080 176.125 176.117 0.147 0.000 0.987 141 I CA -0.167 61.255 61.300 0.203 0.000 1.185 141 I CB 1.323 39.368 38.000 0.074 0.000 1.341 141 I HN 0.608 nan 8.210 nan 0.000 0.455 142 D N 3.231 123.665 120.400 0.056 0.000 2.836 142 D HA 0.057 4.673 4.640 -0.040 0.000 0.215 142 D C 0.769 176.974 176.300 -0.159 0.000 1.255 142 D CA -0.192 53.681 54.000 -0.212 0.000 0.822 142 D CB 2.119 42.479 40.800 -0.734 0.000 1.656 142 D HN 0.633 nan 8.370 nan 0.000 0.511 143 T N 0.796 115.317 114.554 -0.054 0.000 2.946 143 T HA -0.122 4.204 4.350 -0.040 0.000 0.271 143 T C 1.697 176.338 174.700 -0.099 0.000 1.104 143 T CA 0.801 62.879 62.100 -0.036 0.000 1.114 143 T CB -0.007 68.795 68.868 -0.111 0.000 0.867 143 T HN 0.372 nan 8.240 nan 0.000 0.513 144 R N 0.214 120.563 120.500 -0.252 0.000 2.117 144 R HA -0.054 4.262 4.340 -0.040 0.000 0.243 144 R C 2.085 178.423 176.300 0.064 0.000 1.143 144 R CA 2.050 58.047 56.100 -0.171 0.000 0.968 144 R CB -0.525 29.548 30.300 -0.379 0.000 0.863 144 R HN 0.583 nan 8.270 nan 0.000 0.444 145 F N -0.604 119.412 119.950 0.110 0.000 2.416 145 F HA -0.032 4.472 4.527 -0.038 0.000 0.296 145 F C 2.521 178.299 175.800 -0.036 0.000 1.099 145 F CA -0.058 57.976 58.000 0.057 0.000 1.427 145 F CB -0.016 39.028 39.000 0.074 0.000 1.079 145 F HN -0.046 nan 8.300 nan 0.000 0.536 146 S N 0.855 116.672 115.700 0.196 0.000 2.370 146 S HA -0.216 4.230 4.470 -0.040 0.000 0.226 146 S C 1.745 176.438 174.600 0.154 0.000 1.033 146 S CA 1.370 59.647 58.200 0.127 0.000 1.011 146 S CB -0.615 62.615 63.200 0.050 0.000 0.852 146 S HN 0.399 nan 8.310 nan 0.000 0.457 147 F N 1.893 121.887 119.950 0.073 0.000 2.113 147 F HA -0.157 4.347 4.527 -0.038 0.000 0.297 147 F C 2.443 178.253 175.800 0.017 0.000 1.103 147 F CA 0.779 58.821 58.000 0.071 0.000 1.248 147 F CB -0.873 38.125 39.000 -0.004 0.000 0.999 147 F HN 0.190 nan 8.300 nan 0.000 0.475 148 C N 0.767 120.040 119.300 -0.046 0.000 2.401 148 C HA -0.177 4.259 4.460 -0.040 0.000 0.276 148 C C 3.168 178.001 174.990 -0.262 0.000 1.233 148 C CA 1.253 60.193 59.018 -0.130 0.000 1.753 148 C CB -1.910 25.881 27.740 0.086 0.000 2.029 148 C HN 0.664 nan 8.230 nan 0.000 0.478 149 A N 0.843 123.453 122.820 -0.351 0.000 1.858 149 A HA -0.105 4.191 4.320 -0.040 0.000 0.216 149 A C 2.312 179.678 177.584 -0.364 0.000 1.190 149 A CA 2.489 54.217 52.037 -0.514 0.000 0.617 149 A CB -0.907 17.290 19.000 -1.339 0.000 0.827 149 A HN 0.655 nan 8.150 nan 0.000 0.443 150 V N -2.684 117.035 119.914 -0.325 0.000 2.548 150 V HA 0.101 4.198 4.120 -0.040 0.000 0.249 150 V C 2.474 178.424 176.094 -0.241 0.000 1.055 150 V CA 1.581 63.736 62.300 -0.243 0.000 1.065 150 V CB -1.261 30.402 31.823 -0.266 0.000 0.681 150 V HN 0.498 nan 8.190 nan 0.000 0.462 151 A N 0.951 123.524 122.820 -0.412 0.000 1.898 151 A HA -0.103 4.193 4.320 -0.040 0.000 0.216 151 A C 2.337 179.903 177.584 -0.029 0.000 1.181 151 A CA 2.411 54.284 52.037 -0.273 0.000 0.620 151 A CB -1.240 17.261 19.000 -0.831 0.000 0.819 151 A HN 0.542 nan 8.150 nan 0.000 0.442 152 T N 0.737 115.216 114.554 -0.125 0.000 2.652 152 T HA -0.123 4.204 4.350 -0.040 0.000 0.267 152 T C 1.834 176.508 174.700 -0.042 0.000 1.039 152 T CA 1.612 63.674 62.100 -0.064 0.000 1.153 152 T CB -0.446 68.379 68.868 -0.071 0.000 0.863 152 T HN 0.365 nan 8.240 nan 0.000 0.428 153 L N 0.755 121.942 121.223 -0.060 0.000 2.046 153 L HA -0.086 4.230 4.340 -0.040 0.000 0.208 153 L C 3.081 179.940 176.870 -0.019 0.000 1.077 153 L CA 1.150 55.969 54.840 -0.036 0.000 0.747 153 L CB -0.761 41.273 42.059 -0.042 0.000 0.896 153 L HN 0.250 nan 8.230 nan 0.000 0.432 154 A N 0.369 123.188 122.820 -0.002 0.000 1.883 154 A HA -0.193 4.103 4.320 -0.040 0.000 0.217 154 A C 2.242 179.815 177.584 -0.018 0.000 1.186 154 A CA 1.574 53.631 52.037 0.033 0.000 0.624 154 A CB -0.785 18.316 19.000 0.168 0.000 0.822 154 A HN 0.377 nan 8.150 nan 0.000 0.444 155 L N -0.864 120.332 121.223 -0.045 0.000 2.191 155 L HA -0.099 4.217 4.340 -0.040 0.000 0.212 155 L C 1.973 178.801 176.870 -0.070 0.000 1.103 155 L CA 0.725 55.492 54.840 -0.122 0.000 0.769 155 L CB -0.318 41.666 42.059 -0.124 0.000 0.908 155 L HN 0.365 nan 8.230 nan 0.000 0.438 156 L N -0.770 120.431 121.223 -0.038 0.000 2.592 156 L HA 0.209 4.525 4.340 -0.040 0.000 0.227 156 L C 1.334 178.196 176.870 -0.014 0.000 1.127 156 L CA 0.371 55.199 54.840 -0.020 0.000 0.884 156 L CB -0.259 41.794 42.059 -0.010 0.000 1.065 156 L HN 0.405 nan 8.230 nan 0.000 0.457 157 G N 0.960 109.749 108.800 -0.018 0.000 2.198 157 G HA2 -0.257 3.679 3.960 -0.040 0.000 0.257 157 G HA3 -0.257 3.679 3.960 -0.040 0.000 0.257 157 G C 0.487 175.384 174.900 -0.004 0.000 1.042 157 G CA 0.071 45.165 45.100 -0.011 0.000 0.791 157 G HN 0.275 nan 8.290 nan 0.000 0.502 158 K N -0.253 120.145 120.400 -0.004 0.000 2.826 158 K HA 0.344 4.640 4.320 -0.040 0.000 0.206 158 K C 1.822 178.423 176.600 0.002 0.000 1.116 158 K CA -0.578 55.711 56.287 0.002 0.000 1.045 158 K CB 0.150 32.654 32.500 0.006 0.000 0.758 158 K HN 0.397 nan 8.250 nan 0.000 0.465 159 L N 1.731 122.952 121.223 -0.004 0.000 2.127 159 L HA -0.212 4.104 4.340 -0.040 0.000 0.211 159 L C 1.678 178.553 176.870 0.009 0.000 1.089 159 L CA 1.914 56.749 54.840 -0.008 0.000 0.757 159 L CB -0.068 41.978 42.059 -0.022 0.000 0.899 159 L HN 0.327 nan 8.230 nan 0.000 0.434 160 D N -0.268 120.138 120.400 0.011 0.000 2.384 160 D HA -0.160 4.456 4.640 -0.040 0.000 0.222 160 D C 1.646 177.962 176.300 0.025 0.000 0.976 160 D CA 0.997 55.008 54.000 0.017 0.000 0.915 160 D CB 0.058 40.866 40.800 0.013 0.000 0.896 160 D HN 0.286 nan 8.370 nan 0.000 0.523 161 A N 0.222 123.059 122.820 0.029 0.000 2.119 161 A HA 0.238 4.534 4.320 -0.040 0.000 0.216 161 A C 1.264 178.880 177.584 0.053 0.000 1.152 161 A CA 0.381 52.439 52.037 0.034 0.000 0.708 161 A CB -0.526 18.493 19.000 0.032 0.000 0.805 161 A HN 0.462 nan 8.150 nan 0.000 0.460 162 I N -4.461 116.155 120.570 0.077 0.000 3.076 162 I HA 0.435 4.581 4.170 -0.040 0.000 0.313 162 I C -0.102 176.068 176.117 0.089 0.000 1.053 162 I CA -1.387 59.984 61.300 0.119 0.000 1.048 162 I CB 0.663 38.824 38.000 0.269 0.000 1.264 162 I HN -0.086 nan 8.210 nan 0.000 0.498 163 N N 1.979 120.723 118.700 0.074 0.000 2.448 163 N HA 0.161 4.877 4.740 -0.040 0.000 0.250 163 N C 0.590 176.162 175.510 0.102 0.000 1.136 163 N CA 0.012 53.094 53.050 0.054 0.000 0.953 163 N CB 0.920 39.411 38.487 0.006 0.000 1.251 163 N HN 0.631 nan 8.380 nan 0.000 0.502 164 V N 3.161 123.135 119.914 0.101 0.000 2.379 164 V HA -0.154 3.942 4.120 -0.040 0.000 0.245 164 V C 2.153 178.336 176.094 0.147 0.000 1.044 164 V CA 1.374 63.750 62.300 0.126 0.000 1.036 164 V CB -0.533 31.329 31.823 0.065 0.000 0.664 164 V HN 0.569 nan 8.190 nan 0.000 0.453 165 E N 0.526 120.789 120.200 0.104 0.000 2.058 165 E HA -0.211 4.115 4.350 -0.040 0.000 0.194 165 E C 2.260 178.931 176.600 0.118 0.000 0.997 165 E CA 1.303 57.765 56.400 0.104 0.000 0.801 165 E CB -0.110 29.633 29.700 0.070 0.000 0.746 165 E HN 0.326 nan 8.360 nan 0.000 0.450 166 K N -0.222 120.236 120.400 0.096 0.000 2.097 166 K HA -0.039 4.257 4.320 -0.040 0.000 0.205 166 K C 2.043 178.727 176.600 0.141 0.000 1.050 166 K CA 1.006 57.344 56.287 0.086 0.000 0.938 166 K CB -0.335 32.180 32.500 0.025 0.000 0.718 166 K HN 0.211 nan 8.250 nan 0.000 0.442 167 A N 1.374 124.316 122.820 0.204 0.000 1.902 167 A HA -0.126 4.170 4.320 -0.040 0.000 0.217 167 A C 2.250 180.061 177.584 0.380 0.000 1.181 167 A CA 1.170 53.413 52.037 0.343 0.000 0.623 167 A CB -0.516 18.828 19.000 0.573 0.000 0.818 167 A HN 0.179 nan 8.150 nan 0.000 0.443 168 I N -0.577 120.242 120.570 0.416 0.000 2.179 168 I HA -0.276 3.870 4.170 -0.040 0.000 0.242 168 I C 2.552 178.776 176.117 0.178 0.000 1.088 168 I CA 1.850 63.371 61.300 0.369 0.000 1.357 168 I CB -0.324 37.844 38.000 0.280 0.000 1.051 168 I HN 0.541 nan 8.210 nan 0.000 0.409 169 E N 0.829 121.120 120.200 0.151 0.000 2.085 169 E HA -0.300 4.026 4.350 -0.040 0.000 0.194 169 E C 2.198 178.851 176.600 0.088 0.000 0.994 169 E CA 1.587 58.048 56.400 0.101 0.000 0.801 169 E CB -0.173 29.584 29.700 0.095 0.000 0.743 169 E HN 0.422 nan 8.360 nan 0.000 0.453 170 F N 0.600 120.541 119.950 -0.015 0.000 2.102 170 F HA -0.169 4.335 4.527 -0.038 0.000 0.298 170 F C 2.054 177.806 175.800 -0.079 0.000 1.105 170 F CA 1.259 59.230 58.000 -0.048 0.000 1.239 170 F CB -0.413 38.549 39.000 -0.062 0.000 0.991 170 F HN -0.108 nan 8.300 nan 0.000 0.474 171 V N 0.856 120.655 119.914 -0.192 0.000 2.343 171 V HA -0.309 3.787 4.120 -0.040 0.000 0.247 171 V C 2.494 178.509 176.094 -0.132 0.000 1.051 171 V CA 1.995 64.090 62.300 -0.342 0.000 1.036 171 V CB -0.704 30.740 31.823 -0.632 0.000 0.654 171 V HN 0.379 nan 8.190 nan 0.000 0.451 172 L N 0.784 121.986 121.223 -0.035 0.000 2.131 172 L HA -0.134 4.182 4.340 -0.040 0.000 0.210 172 L C 2.591 179.417 176.870 -0.073 0.000 1.092 172 L CA 1.687 56.546 54.840 0.032 0.000 0.759 172 L CB -0.702 41.377 42.059 0.033 0.000 0.903 172 L HN 0.564 nan 8.230 nan 0.000 0.435 173 S N -1.624 113.983 115.700 -0.155 0.000 2.507 173 S HA -0.131 4.315 4.470 -0.040 0.000 0.235 173 S C 1.629 176.082 174.600 -0.245 0.000 0.988 173 S CA 0.621 58.707 58.200 -0.190 0.000 0.944 173 S CB -0.714 62.370 63.200 -0.193 0.000 0.762 173 S HN 0.460 nan 8.310 nan 0.000 0.526 174 C N 1.394 120.530 119.300 -0.273 0.000 2.697 174 C HA 0.468 4.904 4.460 -0.040 0.000 0.267 174 C C 0.931 175.813 174.990 -0.180 0.000 1.278 174 C CA -0.760 58.130 59.018 -0.214 0.000 1.708 174 C CB -1.798 25.805 27.740 -0.228 0.000 1.860 174 C HN 0.693 nan 8.230 nan 0.000 0.589 175 M N 2.301 121.727 119.600 -0.291 0.000 2.217 175 M HA 0.234 4.690 4.480 -0.040 0.000 0.354 175 M C -0.448 175.606 176.300 -0.410 0.000 1.225 175 M CA 0.863 55.774 55.300 -0.649 0.000 1.137 175 M CB 0.326 32.524 32.600 -0.670 0.000 1.576 175 M HN 0.275 nan 8.290 nan 0.000 0.461 176 N N 2.742 121.165 118.700 -0.461 0.000 2.592 176 N HA 0.298 5.014 4.740 -0.040 0.000 0.292 176 N C 0.281 175.651 175.510 -0.234 0.000 1.260 176 N CA -0.451 52.440 53.050 -0.266 0.000 0.910 176 N CB 0.599 38.919 38.487 -0.279 0.000 1.257 176 N HN 0.755 nan 8.380 nan 0.000 0.569 177 F N 0.602 120.457 119.950 -0.159 0.000 2.202 177 F HA -0.108 4.390 4.527 -0.048 0.000 0.301 177 F C 1.105 176.860 175.800 -0.075 0.000 1.082 177 F CA 1.183 59.125 58.000 -0.096 0.000 1.313 177 F CB -0.361 38.606 39.000 -0.054 0.000 1.024 177 F HN 0.352 nan 8.300 nan 0.000 0.495 178 D N -0.961 118.759 120.400 -1.134 0.000 2.339 178 D HA 0.240 4.856 4.640 -0.040 0.000 0.217 178 D C 1.854 177.862 176.300 -0.487 0.000 1.050 178 D CA 0.490 53.973 54.000 -0.861 0.000 0.856 178 D CB 0.021 40.139 40.800 -1.137 0.000 0.922 178 D HN 0.514 nan 8.370 nan 0.000 0.518 179 G N -0.942 107.586 108.800 -0.453 0.000 2.195 179 G HA2 -0.172 3.765 3.960 -0.040 0.000 0.246 179 G HA3 -0.172 3.765 3.960 -0.040 0.000 0.246 179 G C 0.681 175.256 174.900 -0.542 0.000 0.984 179 G CA 0.032 44.910 45.100 -0.369 0.000 0.633 179 G HN 0.800 nan 8.290 nan 0.000 0.525 180 G N -0.814 107.557 108.800 -0.716 0.000 2.525 180 G HA2 0.696 4.632 3.960 -0.040 0.000 0.287 180 G HA3 0.696 4.632 3.960 -0.040 0.000 0.287 180 G C -0.607 173.821 174.900 -0.788 0.000 1.350 180 G CA -0.799 43.870 45.100 -0.718 0.000 1.039 180 G HN 0.430 nan 8.290 nan 0.000 0.513 181 F N -1.711 118.023 119.950 -0.361 0.000 2.588 181 F HA 0.658 5.162 4.527 -0.038 0.000 0.310 181 F C 0.688 176.354 175.800 -0.224 0.000 1.082 181 F CA -0.443 57.401 58.000 -0.261 0.000 0.929 181 F CB 2.292 41.159 39.000 -0.222 0.000 1.254 181 F HN 0.735 nan 8.300 nan 0.000 0.455 182 G N -0.419 108.377 108.800 -0.007 0.000 3.016 182 G HA2 0.419 4.356 3.960 -0.040 0.000 0.270 182 G HA3 0.419 4.356 3.960 -0.040 0.000 0.270 182 G C 0.264 175.126 174.900 -0.063 0.000 1.352 182 G CA -0.662 44.412 45.100 -0.044 0.000 1.060 182 G HN 0.857 nan 8.290 nan 0.000 0.538 183 C N -1.127 118.125 119.300 -0.081 0.000 2.450 183 C HA 0.312 4.748 4.460 -0.040 0.000 0.279 183 C C 1.260 176.230 174.990 -0.033 0.000 1.335 183 C CA 0.080 59.044 59.018 -0.090 0.000 1.749 183 C CB -1.074 26.601 27.740 -0.108 0.000 1.963 183 C HN 0.468 nan 8.230 nan 0.000 0.501 184 R N -0.554 119.927 120.500 -0.033 0.000 2.781 184 R HA 0.358 4.674 4.340 -0.040 0.000 0.269 184 R C -3.148 173.096 176.300 -0.093 0.000 1.025 184 R CA -1.764 54.337 56.100 0.001 0.000 0.914 184 R CB 0.692 31.045 30.300 0.088 0.000 1.236 184 R HN -0.152 nan 8.270 nan 0.000 0.465 185 P HA -0.021 nan 4.420 nan 0.000 0.261 185 P C 0.483 177.749 177.300 -0.057 0.000 1.183 185 P CA 1.307 64.333 63.100 -0.125 0.000 0.761 185 P CB 0.406 32.051 31.700 -0.093 0.000 0.785 186 G N 1.865 110.628 108.800 -0.061 0.000 2.217 186 G HA2 -0.236 3.700 3.960 -0.040 0.000 0.246 186 G HA3 -0.236 3.700 3.960 -0.040 0.000 0.246 186 G C 0.421 175.307 174.900 -0.022 0.000 0.990 186 G CA -0.060 45.021 45.100 -0.032 0.000 0.627 186 G HN 0.570 nan 8.290 nan 0.000 0.522 187 S N 0.678 116.357 115.700 -0.034 0.000 2.580 187 S HA 0.447 4.893 4.470 -0.040 0.000 0.274 187 S C 0.391 174.978 174.600 -0.022 0.000 1.329 187 S CA -0.209 57.977 58.200 -0.023 0.000 1.036 187 S CB 1.727 64.907 63.200 -0.033 0.000 0.919 187 S HN 0.544 nan 8.310 nan 0.000 0.515 188 E N 1.570 121.773 120.200 0.006 0.000 2.398 188 E HA 0.092 4.418 4.350 -0.040 0.000 0.263 188 E C -0.513 176.077 176.600 -0.018 0.000 1.046 188 E CA -0.272 56.142 56.400 0.023 0.000 0.908 188 E CB 0.529 30.271 29.700 0.069 0.000 0.963 188 E HN 0.509 nan 8.360 nan 0.000 0.431 189 S N 2.098 117.733 115.700 -0.107 0.000 2.560 189 S HA 0.075 4.521 4.470 -0.040 0.000 0.284 189 S C -0.469 174.102 174.600 -0.049 0.000 1.327 189 S CA 0.117 58.157 58.200 -0.267 0.000 1.055 189 S CB 0.248 62.986 63.200 -0.770 0.000 0.868 189 S HN 0.545 nan 8.310 nan 0.000 0.506 190 H N -0.200 118.787 119.070 -0.138 0.000 3.029 190 H HA 0.509 5.043 4.556 -0.038 0.000 0.358 190 H C 0.503 175.883 175.328 0.086 0.000 1.129 190 H CA -0.157 55.925 56.048 0.057 0.000 1.230 190 H CB 0.696 30.473 29.762 0.025 0.000 1.827 190 H HN 0.550 nan 8.280 nan 0.000 0.530 191 A N 3.323 126.204 122.820 0.102 0.000 1.917 191 A HA -0.131 4.165 4.320 -0.040 0.000 0.219 191 A C 2.324 180.084 177.584 0.293 0.000 1.182 191 A CA 1.981 54.180 52.037 0.271 0.000 0.633 191 A CB -1.305 17.880 19.000 0.309 0.000 0.819 191 A HN 0.906 nan 8.150 nan 0.000 0.448 192 G N -1.352 107.673 108.800 0.375 0.000 2.446 192 G HA2 -0.272 3.664 3.960 -0.040 0.000 0.217 192 G HA3 -0.272 3.664 3.960 -0.040 0.000 0.217 192 G C 1.596 176.471 174.900 -0.042 0.000 1.168 192 G CA 1.331 46.397 45.100 -0.056 0.000 0.771 192 G HN 0.480 nan 8.290 nan 0.000 0.551 193 Q N 0.118 119.946 119.800 0.047 0.000 2.119 193 Q HA 0.102 4.418 4.340 -0.040 0.000 0.201 193 Q C 2.593 178.553 176.000 -0.067 0.000 0.972 193 Q CA 0.733 56.504 55.803 -0.055 0.000 0.847 193 Q CB -0.333 28.383 28.738 -0.037 0.000 0.903 193 Q HN 0.626 nan 8.270 nan 0.000 0.433 194 I N -0.712 119.873 120.570 0.025 0.000 2.226 194 I HA -0.309 3.837 4.170 -0.040 0.000 0.245 194 I C 1.972 178.043 176.117 -0.076 0.000 1.100 194 I CA 1.314 62.624 61.300 0.017 0.000 1.374 194 I CB -0.359 37.691 38.000 0.083 0.000 1.057 194 I HN 0.236 nan 8.210 nan 0.000 0.413 195 Y N 1.081 121.314 120.300 -0.111 0.000 2.128 195 Y HA -0.339 4.186 4.550 -0.041 0.000 0.284 195 Y C 2.690 178.383 175.900 -0.344 0.000 1.154 195 Y CA 1.613 59.614 58.100 -0.165 0.000 1.149 195 Y CB -0.610 37.851 38.460 0.001 0.000 0.976 195 Y HN 0.184 nan 8.280 nan 0.000 0.505 196 C N -0.584 118.446 119.300 -0.450 0.000 2.429 196 C HA -0.206 4.230 4.460 -0.040 0.000 0.277 196 C C 2.987 177.717 174.990 -0.434 0.000 1.262 196 C CA 1.207 59.866 59.018 -0.599 0.000 1.733 196 C CB -1.646 25.948 27.740 -0.244 0.000 2.010 196 C HN 0.798 nan 8.230 nan 0.000 0.483 197 C N 0.797 119.812 119.300 -0.474 0.000 2.486 197 C HA -0.061 4.375 4.460 -0.040 0.000 0.279 197 C C 2.996 177.663 174.990 -0.539 0.000 1.302 197 C CA 1.737 60.368 59.018 -0.646 0.000 1.720 197 C CB -1.591 25.334 27.740 -1.357 0.000 2.030 197 C HN 0.814 nan 8.230 nan 0.000 0.490 198 T N -0.484 113.768 114.554 -0.502 0.000 2.821 198 T HA -0.033 4.293 4.350 -0.040 0.000 0.267 198 T C 1.977 176.524 174.700 -0.255 0.000 1.046 198 T CA 1.815 63.736 62.100 -0.299 0.000 1.139 198 T CB -0.818 67.931 68.868 -0.198 0.000 0.871 198 T HN 0.494 nan 8.240 nan 0.000 0.454 199 G N 0.597 109.146 108.800 -0.417 0.000 2.446 199 G HA2 -0.140 3.796 3.960 -0.040 0.000 0.217 199 G HA3 -0.140 3.796 3.960 -0.040 0.000 0.217 199 G C 1.263 176.156 174.900 -0.012 0.000 1.168 199 G CA 0.735 45.633 45.100 -0.337 0.000 0.771 199 G HN 0.501 nan 8.290 nan 0.000 0.551 200 F N 1.291 121.212 119.950 -0.049 0.000 2.095 200 F HA -0.042 4.461 4.527 -0.040 0.000 0.298 200 F C 2.388 178.147 175.800 -0.068 0.000 1.104 200 F CA 1.423 59.421 58.000 -0.004 0.000 1.232 200 F CB -0.209 38.772 39.000 -0.031 0.000 0.987 200 F HN 0.057 nan 8.300 nan 0.000 0.475 201 L N -0.239 121.042 121.223 0.097 0.000 2.201 201 L HA -0.109 4.207 4.340 -0.040 0.000 0.212 201 L C 2.752 179.578 176.870 -0.074 0.000 1.105 201 L CA 0.828 55.676 54.840 0.014 0.000 0.775 201 L CB -1.126 40.957 42.059 0.040 0.000 0.913 201 L HN 0.274 nan 8.230 nan 0.000 0.440 202 A N 0.585 123.355 122.820 -0.083 0.000 1.873 202 A HA -0.166 4.130 4.320 -0.040 0.000 0.215 202 A C 2.212 179.749 177.584 -0.078 0.000 1.186 202 A CA 1.454 53.452 52.037 -0.065 0.000 0.616 202 A CB -0.579 18.380 19.000 -0.068 0.000 0.823 202 A HN 0.320 nan 8.150 nan 0.000 0.442 203 I N 0.263 120.748 120.570 -0.142 0.000 2.226 203 I HA -0.193 3.954 4.170 -0.040 0.000 0.245 203 I C 2.324 178.339 176.117 -0.169 0.000 1.100 203 I CA 1.775 62.991 61.300 -0.140 0.000 1.374 203 I CB -0.293 37.581 38.000 -0.209 0.000 1.057 203 I HN 0.513 nan 8.210 nan 0.000 0.413 204 T N -3.006 111.376 114.554 -0.285 0.000 3.144 204 T HA 0.157 4.483 4.350 -0.040 0.000 0.249 204 T C 0.737 175.384 174.700 -0.088 0.000 1.089 204 T CA 0.221 62.178 62.100 -0.239 0.000 0.989 204 T CB -0.010 68.600 68.868 -0.430 0.000 0.992 204 T HN 0.220 nan 8.240 nan 0.000 0.540 205 S N 1.596 117.269 115.700 -0.045 0.000 3.749 205 S HA -0.129 4.317 4.470 -0.040 0.000 0.348 205 S C 0.490 175.156 174.600 0.111 0.000 1.045 205 S CA 0.433 58.653 58.200 0.034 0.000 1.051 205 S CB -1.462 61.762 63.200 0.039 0.000 0.898 205 S HN 0.687 nan 8.310 nan 0.000 0.472 206 Q N -0.745 119.085 119.800 0.050 0.000 2.135 206 Q HA 0.360 4.676 4.340 -0.040 0.000 0.231 206 Q C 1.371 177.293 176.000 -0.131 0.000 0.817 206 Q CA -0.201 55.579 55.803 -0.038 0.000 1.073 206 Q CB 0.106 28.824 28.738 -0.033 0.000 1.176 206 Q HN 0.600 nan 8.270 nan 0.000 0.478 207 L N 1.027 122.258 121.223 0.014 0.000 2.362 207 L HA -0.159 4.157 4.340 -0.040 0.000 0.219 207 L C 2.368 179.246 176.870 0.014 0.000 1.134 207 L CA 1.013 55.858 54.840 0.010 0.000 0.807 207 L CB -0.474 41.606 42.059 0.034 0.000 0.927 207 L HN 0.403 nan 8.230 nan 0.000 0.447 208 H N -0.510 118.578 119.070 0.030 0.000 2.518 208 H HA -0.121 4.411 4.556 -0.040 0.000 0.289 208 H C 1.337 176.689 175.328 0.040 0.000 1.051 208 H CA 0.749 56.815 56.048 0.030 0.000 1.280 208 H CB -0.259 29.518 29.762 0.025 0.000 1.380 208 H HN 0.526 nan 8.280 nan 0.000 0.566 209 Q N 1.133 120.702 119.800 -0.386 0.000 2.451 209 Q HA 0.142 4.459 4.340 -0.040 0.000 0.206 209 Q C 0.427 176.403 176.000 -0.041 0.000 0.947 209 Q CA 0.070 55.758 55.803 -0.192 0.000 0.937 209 Q CB 0.772 29.378 28.738 -0.220 0.000 1.025 209 Q HN 0.228 nan 8.270 nan 0.000 0.511 210 V N 2.678 122.591 119.914 -0.001 0.000 2.649 210 V HA 0.048 4.144 4.120 -0.040 0.000 0.292 210 V C 0.434 176.543 176.094 0.025 0.000 1.055 210 V CA -0.640 61.691 62.300 0.051 0.000 1.023 210 V CB 1.225 33.102 31.823 0.091 0.000 0.992 210 V HN 0.166 nan 8.190 nan 0.000 0.480 211 N N 2.821 121.525 118.700 0.007 0.000 2.663 211 N HA 0.105 4.821 4.740 -0.040 0.000 0.250 211 N C 1.024 176.564 175.510 0.050 0.000 1.129 211 N CA 0.258 53.321 53.050 0.022 0.000 0.995 211 N CB 0.932 39.420 38.487 0.002 0.000 1.324 211 N HN 0.642 nan 8.380 nan 0.000 0.512 212 S N 1.919 117.650 115.700 0.051 0.000 2.402 212 S HA -0.086 4.360 4.470 -0.040 0.000 0.229 212 S C 0.997 175.651 174.600 0.092 0.000 1.021 212 S CA 0.710 58.932 58.200 0.035 0.000 0.974 212 S CB 0.126 63.318 63.200 -0.015 0.000 0.800 212 S HN 0.572 nan 8.310 nan 0.000 0.484 213 D N 1.110 121.610 120.400 0.166 0.000 2.117 213 D HA -0.021 4.595 4.640 -0.040 0.000 0.198 213 D C 1.876 178.410 176.300 0.390 0.000 0.982 213 D CA 0.548 54.764 54.000 0.361 0.000 0.828 213 D CB -0.331 40.637 40.800 0.279 0.000 0.967 213 D HN 0.208 nan 8.370 nan 0.000 0.464 214 L N 0.520 121.889 121.223 0.244 0.000 2.023 214 L HA -0.057 4.259 4.340 -0.040 0.000 0.205 214 L C 2.096 179.150 176.870 0.307 0.000 1.073 214 L CA 1.246 56.243 54.840 0.262 0.000 0.745 214 L CB -0.737 41.402 42.059 0.134 0.000 0.900 214 L HN 0.002 nan 8.230 nan 0.000 0.435 215 L N -0.233 121.099 121.223 0.182 0.000 2.093 215 L HA 0.041 4.357 4.340 -0.040 0.000 0.208 215 L C 2.297 179.328 176.870 0.269 0.000 1.085 215 L CA 1.998 56.927 54.840 0.148 0.000 0.755 215 L CB -1.429 40.663 42.059 0.055 0.000 0.904 215 L HN 0.296 nan 8.230 nan 0.000 0.435 216 G N -1.110 107.868 108.800 0.296 0.000 2.440 216 G HA2 -0.374 3.562 3.960 -0.040 0.000 0.218 216 G HA3 -0.374 3.562 3.960 -0.040 0.000 0.218 216 G C 1.338 176.619 174.900 0.635 0.000 1.154 216 G CA 0.831 46.151 45.100 0.367 0.000 0.767 216 G HN 0.626 nan 8.290 nan 0.000 0.552 217 W N 0.276 121.840 121.300 0.439 0.000 2.379 217 W HA -0.001 4.633 4.660 -0.042 0.000 0.307 217 W C 2.290 178.904 176.519 0.158 0.000 1.200 217 W CA 1.043 58.508 57.345 0.201 0.000 1.297 217 W CB -0.773 28.734 29.460 0.079 0.000 1.140 217 W HN 0.224 nan 8.180 nan 0.000 0.507 218 W N 0.838 122.026 121.300 -0.187 0.000 2.338 218 W HA -0.241 4.393 4.660 -0.042 0.000 0.304 218 W C 2.188 178.538 176.519 -0.281 0.000 1.212 218 W CA 2.831 59.926 57.345 -0.417 0.000 1.264 218 W CB -0.540 28.766 29.460 -0.258 0.000 1.142 218 W HN -0.133 nan 8.180 nan 0.000 0.512 219 L N 0.039 121.388 121.223 0.211 0.000 2.027 219 L HA -0.241 4.075 4.340 -0.040 0.000 0.206 219 L C 2.812 179.647 176.870 -0.060 0.000 1.074 219 L CA 1.529 56.438 54.840 0.115 0.000 0.745 219 L CB -1.436 40.744 42.059 0.201 0.000 0.898 219 L HN 0.265 nan 8.230 nan 0.000 0.433 220 C N -1.043 118.266 119.300 0.014 0.000 2.432 220 C HA -0.049 4.387 4.460 -0.040 0.000 0.280 220 C C 2.246 177.137 174.990 -0.165 0.000 1.353 220 C CA -0.012 59.000 59.018 -0.009 0.000 1.766 220 C CB -0.795 27.031 27.740 0.143 0.000 1.924 220 C HN 0.447 nan 8.230 nan 0.000 0.509 221 E N 0.952 120.945 120.200 -0.345 0.000 2.478 221 E HA -0.045 4.281 4.350 -0.040 0.000 0.198 221 E C 2.043 178.364 176.600 -0.464 0.000 1.046 221 E CA 0.331 56.459 56.400 -0.453 0.000 0.870 221 E CB -0.398 28.868 29.700 -0.724 0.000 0.818 221 E HN 0.670 nan 8.360 nan 0.000 0.527 222 R N 0.594 120.819 120.500 -0.458 0.000 2.237 222 R HA -0.029 4.287 4.340 -0.040 0.000 0.219 222 R C 1.124 177.248 176.300 -0.293 0.000 1.080 222 R CA 0.245 56.095 56.100 -0.417 0.000 0.995 222 R CB -0.497 29.583 30.300 -0.366 0.000 0.875 222 R HN 0.304 nan 8.270 nan 0.000 0.462 223 Q N 1.082 120.743 119.800 -0.231 0.000 2.295 223 Q HA 0.241 4.557 4.340 -0.040 0.000 0.259 223 Q C -0.676 175.212 176.000 -0.186 0.000 0.976 223 Q CA -0.103 55.585 55.803 -0.192 0.000 0.923 223 Q CB 0.599 29.259 28.738 -0.129 0.000 1.185 223 Q HN 0.086 nan 8.270 nan 0.000 0.410 224 L N 5.462 126.565 121.223 -0.201 0.000 2.400 224 L HA 0.344 4.661 4.340 -0.040 0.000 0.264 224 L C -1.616 175.184 176.870 -0.117 0.000 1.061 224 L CA -2.245 52.498 54.840 -0.162 0.000 0.799 224 L CB 0.713 42.668 42.059 -0.173 0.000 1.240 224 L HN 0.592 nan 8.230 nan 0.000 0.461 225 P HA -0.175 nan 4.420 nan 0.000 0.217 225 P C 1.478 178.765 177.300 -0.020 0.000 1.148 225 P CA 1.267 64.341 63.100 -0.043 0.000 0.828 225 P CB 0.104 31.786 31.700 -0.030 0.000 0.783 226 S N -1.837 113.852 115.700 -0.018 0.000 2.469 226 S HA 0.003 4.449 4.470 -0.040 0.000 0.238 226 S C 1.864 176.496 174.600 0.054 0.000 0.998 226 S CA 1.257 59.486 58.200 0.049 0.000 0.957 226 S CB -1.369 61.894 63.200 0.106 0.000 0.764 226 S HN 0.321 nan 8.310 nan 0.000 0.514 227 G N 0.250 109.013 108.800 -0.062 0.000 2.254 227 G HA2 -0.097 3.839 3.960 -0.040 0.000 0.225 227 G HA3 -0.097 3.839 3.960 -0.040 0.000 0.225 227 G C 0.440 175.175 174.900 -0.275 0.000 1.003 227 G CA -0.070 44.989 45.100 -0.068 0.000 0.622 227 G HN 1.137 nan 8.290 nan 0.000 0.507 228 G N -0.019 108.330 108.800 -0.751 0.000 2.569 228 G HA2 0.584 4.520 3.960 -0.040 0.000 0.249 228 G HA3 0.584 4.520 3.960 -0.040 0.000 0.249 228 G C 0.093 174.607 174.900 -0.642 0.000 1.216 228 G CA -0.379 43.859 45.100 -1.437 0.000 0.845 228 G HN 0.756 nan 8.290 nan 0.000 0.568 229 L N 1.255 122.212 121.223 -0.442 0.000 2.317 229 L HA 0.365 4.681 4.340 -0.040 0.000 0.281 229 L C -0.036 176.713 176.870 -0.201 0.000 1.024 229 L CA -1.232 53.464 54.840 -0.239 0.000 0.810 229 L CB 1.657 43.654 42.059 -0.104 0.000 1.240 229 L HN 0.707 nan 8.230 nan 0.000 0.427 230 N N 0.988 119.523 118.700 -0.275 0.000 2.491 230 N HA 0.335 5.051 4.740 -0.040 0.000 0.279 230 N C 0.609 175.758 175.510 -0.602 0.000 1.236 230 N CA -0.523 52.303 53.050 -0.373 0.000 0.982 230 N CB 1.042 39.336 38.487 -0.321 0.000 1.194 230 N HN 0.564 nan 8.380 nan 0.000 0.582 231 G N -1.957 106.268 108.800 -0.958 0.000 2.887 231 G HA2 0.175 4.111 3.960 -0.040 0.000 0.211 231 G HA3 0.175 4.111 3.960 -0.040 0.000 0.211 231 G C 0.065 174.639 174.900 -0.543 0.000 1.152 231 G CA -0.158 44.279 45.100 -1.104 0.000 0.769 231 G HN 0.860 nan 8.290 nan 0.000 0.541 232 R N -1.767 118.470 120.500 -0.438 0.000 2.741 232 R HA 0.377 4.693 4.340 -0.040 0.000 0.276 232 R C -3.537 172.581 176.300 -0.303 0.000 1.028 232 R CA -1.647 54.294 56.100 -0.264 0.000 0.865 232 R CB 0.023 30.322 30.300 -0.003 0.000 1.268 232 R HN -0.236 nan 8.270 nan 0.000 0.475 233 P HA 0.001 nan 4.420 nan 0.000 0.266 233 P C -0.645 176.564 177.300 -0.150 0.000 1.195 233 P CA 0.522 63.477 63.100 -0.242 0.000 0.768 233 P CB 0.300 31.897 31.700 -0.172 0.000 0.838 234 E N -1.197 118.915 120.200 -0.147 0.000 3.070 234 E HA -0.189 4.137 4.350 -0.040 0.000 0.285 234 E C -0.214 176.334 176.600 -0.087 0.000 0.972 234 E CA 1.115 57.457 56.400 -0.097 0.000 0.915 234 E CB -1.469 28.195 29.700 -0.059 0.000 1.466 234 E HN 0.494 nan 8.360 nan 0.000 0.432 235 K N 0.197 120.524 120.400 -0.122 0.000 2.221 235 K HA 0.473 4.770 4.320 -0.040 0.000 0.243 235 K C 0.475 177.014 176.600 -0.102 0.000 0.968 235 K CA -1.186 55.039 56.287 -0.103 0.000 0.846 235 K CB 1.333 33.749 32.500 -0.140 0.000 1.141 235 K HN -0.118 nan 8.250 nan 0.000 0.434 236 L N 3.376 124.567 121.223 -0.052 0.000 2.439 236 L HA 0.234 4.551 4.340 -0.040 0.000 0.269 236 L C -1.778 175.071 176.870 -0.035 0.000 1.179 236 L CA -1.713 53.112 54.840 -0.025 0.000 0.828 236 L CB -0.405 41.672 42.059 0.030 0.000 1.106 236 L HN 0.398 nan 8.230 nan 0.000 0.467 237 P HA 0.175 nan 4.420 nan 0.000 0.274 237 P C -1.051 176.347 177.300 0.164 0.000 1.237 237 P CA -0.289 62.774 63.100 -0.063 0.000 0.793 237 P CB 1.271 32.789 31.700 -0.302 0.000 0.977 238 D N -0.077 120.481 120.400 0.264 0.000 2.837 238 D HA 0.045 4.661 4.640 -0.040 0.000 0.220 238 D C 0.822 177.401 176.300 0.465 0.000 1.236 238 D CA -0.674 53.576 54.000 0.417 0.000 0.838 238 D CB 1.969 43.059 40.800 0.483 0.000 1.647 238 D HN 0.093 nan 8.370 nan 0.000 0.486 239 V N 1.643 121.821 119.914 0.440 0.000 2.594 239 V HA -0.164 3.932 4.120 -0.040 0.000 0.253 239 V C 2.270 178.481 176.094 0.195 0.000 1.069 239 V CA 2.050 64.565 62.300 0.358 0.000 1.082 239 V CB -1.515 30.444 31.823 0.227 0.000 0.680 239 V HN 0.732 nan 8.190 nan 0.000 0.469 240 C N -1.094 118.330 119.300 0.207 0.000 2.446 240 C HA 0.025 4.461 4.460 -0.040 0.000 0.279 240 C C 2.480 177.189 174.990 -0.469 0.000 1.366 240 C CA 0.560 59.455 59.018 -0.206 0.000 1.763 240 C CB -2.108 25.541 27.740 -0.151 0.000 1.929 240 C HN 0.580 nan 8.230 nan 0.000 0.509 241 Y N 2.494 122.852 120.300 0.096 0.000 2.439 241 Y HA -0.104 4.424 4.550 -0.037 0.000 0.292 241 Y C 3.040 178.924 175.900 -0.026 0.000 1.130 241 Y CA 1.409 59.586 58.100 0.127 0.000 1.254 241 Y CB -0.412 38.139 38.460 0.151 0.000 1.000 241 Y HN 0.496 nan 8.280 nan 0.000 0.554 242 S N 0.467 116.222 115.700 0.092 0.000 2.368 242 S HA -0.302 4.144 4.470 -0.040 0.000 0.226 242 S C 1.957 176.532 174.600 -0.041 0.000 1.044 242 S CA 1.736 59.961 58.200 0.041 0.000 1.062 242 S CB -0.843 62.405 63.200 0.081 0.000 0.931 242 S HN 0.725 nan 8.310 nan 0.000 0.440 243 W N 0.559 121.620 121.300 -0.399 0.000 2.378 243 W HA -0.117 4.521 4.660 -0.037 0.000 0.313 243 W C 1.947 178.149 176.519 -0.529 0.000 1.197 243 W CA 1.187 58.187 57.345 -0.574 0.000 1.304 243 W CB -0.779 28.102 29.460 -0.964 0.000 1.148 243 W HN 0.475 nan 8.180 nan 0.000 0.494 244 W N 0.516 121.572 121.300 -0.406 0.000 2.338 244 W HA -0.216 4.418 4.660 -0.042 0.000 0.304 244 W C 2.380 178.776 176.519 -0.205 0.000 1.212 244 W CA 1.078 58.166 57.345 -0.428 0.000 1.264 244 W CB -1.150 28.183 29.460 -0.212 0.000 1.142 244 W HN -0.340 nan 8.180 nan 0.000 0.512 245 V N 0.066 120.057 119.914 0.129 0.000 2.302 245 V HA -0.250 3.846 4.120 -0.040 0.000 0.243 245 V C 2.065 178.133 176.094 -0.043 0.000 1.036 245 V CA 1.335 63.688 62.300 0.088 0.000 1.020 245 V CB -1.077 30.799 31.823 0.090 0.000 0.657 245 V HN 0.058 nan 8.190 nan 0.000 0.453 246 L N 0.644 121.793 121.223 -0.124 0.000 2.046 246 L HA -0.112 4.204 4.340 -0.040 0.000 0.208 246 L C 2.483 179.194 176.870 -0.265 0.000 1.077 246 L CA 2.295 57.041 54.840 -0.156 0.000 0.747 246 L CB -0.955 41.030 42.059 -0.124 0.000 0.896 246 L HN 0.273 nan 8.230 nan 0.000 0.432 247 A N -1.914 120.589 122.820 -0.527 0.000 1.902 247 A HA -0.183 4.113 4.320 -0.040 0.000 0.217 247 A C 2.407 179.855 177.584 -0.227 0.000 1.181 247 A CA 1.927 53.609 52.037 -0.592 0.000 0.623 247 A CB -0.838 17.442 19.000 -1.201 0.000 0.818 247 A HN 0.475 nan 8.150 nan 0.000 0.443 248 S N 0.031 115.667 115.700 -0.108 0.000 2.359 248 S HA -0.132 4.315 4.470 -0.040 0.000 0.224 248 S C 1.854 176.420 174.600 -0.057 0.000 1.035 248 S CA 1.514 59.690 58.200 -0.040 0.000 1.018 248 S CB -0.530 62.695 63.200 0.042 0.000 0.876 248 S HN 0.495 nan 8.310 nan 0.000 0.448 249 L N 1.022 122.210 121.223 -0.058 0.000 2.012 249 L HA -0.191 4.125 4.340 -0.040 0.000 0.210 249 L C 2.560 179.370 176.870 -0.099 0.000 1.073 249 L CA 1.412 56.206 54.840 -0.077 0.000 0.748 249 L CB -0.423 41.600 42.059 -0.060 0.000 0.891 249 L HN 0.229 nan 8.230 nan 0.000 0.431 250 K N 0.845 121.190 120.400 -0.092 0.000 2.057 250 K HA -0.158 4.138 4.320 -0.040 0.000 0.207 250 K C 1.841 178.404 176.600 -0.061 0.000 1.049 250 K CA 1.545 57.790 56.287 -0.069 0.000 0.931 250 K CB -0.323 32.136 32.500 -0.069 0.000 0.714 250 K HN 0.189 nan 8.250 nan 0.000 0.440 251 I N 1.161 121.688 120.570 -0.071 0.000 2.264 251 I HA -0.238 3.909 4.170 -0.040 0.000 0.248 251 I C 1.870 177.955 176.117 -0.053 0.000 1.111 251 I CA 1.402 62.667 61.300 -0.059 0.000 1.382 251 I CB -0.329 37.620 38.000 -0.085 0.000 1.060 251 I HN 0.268 nan 8.210 nan 0.000 0.418 252 I N -1.779 118.751 120.570 -0.068 0.000 3.810 252 I HA 0.391 4.537 4.170 -0.040 0.000 0.322 252 I C 1.222 177.274 176.117 -0.109 0.000 1.288 252 I CA 0.421 61.678 61.300 -0.071 0.000 1.143 252 I CB -0.326 37.636 38.000 -0.063 0.000 1.012 252 I HN 0.260 nan 8.210 nan 0.000 0.423 253 G N 2.626 111.366 108.800 -0.101 0.000 2.160 253 G HA2 -0.240 3.696 3.960 -0.040 0.000 0.244 253 G HA3 -0.240 3.696 3.960 -0.040 0.000 0.244 253 G C 0.438 175.240 174.900 -0.164 0.000 1.022 253 G CA -0.057 44.985 45.100 -0.097 0.000 0.741 253 G HN 0.477 nan 8.290 nan 0.000 0.508 254 R N -0.874 119.457 120.500 -0.282 0.000 2.629 254 R HA 0.304 4.620 4.340 -0.040 0.000 0.408 254 R C 1.809 177.866 176.300 -0.404 0.000 1.057 254 R CA -0.157 55.552 56.100 -0.651 0.000 1.119 254 R CB -0.296 29.371 30.300 -1.055 0.000 1.403 254 R HN 0.397 nan 8.270 nan 0.000 0.576 255 L N 2.235 123.398 121.223 -0.099 0.000 2.127 255 L HA -0.182 4.134 4.340 -0.040 0.000 0.211 255 L C 2.280 179.186 176.870 0.060 0.000 1.089 255 L CA 1.915 56.749 54.840 -0.010 0.000 0.757 255 L CB -0.342 41.731 42.059 0.025 0.000 0.899 255 L HN 0.338 nan 8.230 nan 0.000 0.434 256 H N -3.809 115.267 119.070 0.010 0.000 2.561 256 H HA -0.160 4.374 4.556 -0.036 0.000 0.278 256 H C 1.241 176.748 175.328 0.298 0.000 1.014 256 H CA 0.694 56.815 56.048 0.121 0.000 1.211 256 H CB -0.937 28.895 29.762 0.116 0.000 1.365 256 H HN 0.425 nan 8.280 nan 0.000 0.594 257 W N 1.854 122.942 121.300 -0.353 0.000 2.937 257 W HA 0.162 4.819 4.660 -0.006 0.000 0.245 257 W C 0.558 177.022 176.519 -0.091 0.000 1.306 257 W CA -0.457 56.750 57.345 -0.229 0.000 1.470 257 W CB -0.373 28.958 29.460 -0.216 0.000 1.132 257 W HN 0.225 nan 8.180 nan 0.000 0.675 258 I N -2.572 118.083 120.570 0.141 0.000 2.707 258 I HA 0.325 4.471 4.170 -0.040 0.000 0.309 258 I C 0.039 176.196 176.117 0.067 0.000 1.001 258 I CA -1.183 60.160 61.300 0.073 0.000 1.129 258 I CB 0.929 38.951 38.000 0.036 0.000 1.308 258 I HN -0.351 nan 8.210 nan 0.000 0.466 259 D N 2.645 123.069 120.400 0.039 0.000 2.374 259 D HA 0.163 4.779 4.640 -0.040 0.000 0.240 259 D C 0.841 177.168 176.300 0.046 0.000 1.229 259 D CA 0.030 54.055 54.000 0.042 0.000 0.895 259 D CB 0.821 41.636 40.800 0.025 0.000 1.046 259 D HN 0.554 nan 8.370 nan 0.000 0.498 260 R N 2.105 122.641 120.500 0.060 0.000 2.092 260 R HA -0.062 4.254 4.340 -0.040 0.000 0.231 260 R C 1.779 178.115 176.300 0.061 0.000 1.119 260 R CA 0.906 57.043 56.100 0.061 0.000 0.970 260 R CB 0.196 30.537 30.300 0.068 0.000 0.864 260 R HN 0.419 nan 8.270 nan 0.000 0.440 261 E N 0.615 120.849 120.200 0.057 0.000 2.072 261 E HA -0.123 4.203 4.350 -0.040 0.000 0.190 261 E C 1.679 178.318 176.600 0.065 0.000 0.982 261 E CA 1.098 57.533 56.400 0.058 0.000 0.803 261 E CB 0.025 29.755 29.700 0.049 0.000 0.755 261 E HN 0.311 nan 8.360 nan 0.000 0.453 262 K N 0.447 120.882 120.400 0.058 0.000 2.097 262 K HA -0.122 4.174 4.320 -0.040 0.000 0.206 262 K C 2.162 178.820 176.600 0.096 0.000 1.049 262 K CA 0.653 56.979 56.287 0.065 0.000 0.933 262 K CB -0.165 32.359 32.500 0.039 0.000 0.717 262 K HN -0.001 nan 8.250 nan 0.000 0.442 263 L N 1.627 122.897 121.223 0.079 0.000 2.056 263 L HA -0.117 4.199 4.340 -0.040 0.000 0.207 263 L C 2.381 179.348 176.870 0.163 0.000 1.078 263 L CA 1.549 56.453 54.840 0.106 0.000 0.749 263 L CB -0.467 41.627 42.059 0.058 0.000 0.901 263 L HN 0.030 nan 8.230 nan 0.000 0.433 264 R N -1.019 119.553 120.500 0.120 0.000 2.091 264 R HA -0.156 4.160 4.340 -0.040 0.000 0.238 264 R C 2.165 178.544 176.300 0.132 0.000 1.136 264 R CA 1.824 57.994 56.100 0.117 0.000 0.959 264 R CB -0.295 30.058 30.300 0.088 0.000 0.856 264 R HN 0.423 nan 8.270 nan 0.000 0.437 265 S N 0.145 115.920 115.700 0.125 0.000 2.399 265 S HA -0.140 4.306 4.470 -0.040 0.000 0.231 265 S C 1.370 176.050 174.600 0.134 0.000 1.022 265 S CA 1.263 59.529 58.200 0.110 0.000 0.983 265 S CB -0.351 62.905 63.200 0.093 0.000 0.803 265 S HN 0.427 nan 8.310 nan 0.000 0.480 266 F N 2.118 122.096 119.950 0.046 0.000 2.113 266 F HA -0.013 4.493 4.527 -0.035 0.000 0.297 266 F C 1.803 177.650 175.800 0.078 0.000 1.103 266 F CA 1.143 59.173 58.000 0.049 0.000 1.248 266 F CB -0.273 38.751 39.000 0.039 0.000 0.999 266 F HN 0.096 nan 8.300 nan 0.000 0.475 267 I N 0.206 120.908 120.570 0.221 0.000 2.179 267 I HA -0.326 3.820 4.170 -0.040 0.000 0.242 267 I C 2.338 178.566 176.117 0.186 0.000 1.088 267 I CA 1.311 62.716 61.300 0.175 0.000 1.357 267 I CB -0.618 37.491 38.000 0.182 0.000 1.051 267 I HN 0.184 nan 8.210 nan 0.000 0.409 268 L N 0.561 121.870 121.223 0.144 0.000 2.131 268 L HA -0.186 4.130 4.340 -0.040 0.000 0.210 268 L C 2.714 179.563 176.870 -0.034 0.000 1.092 268 L CA 1.164 56.062 54.840 0.097 0.000 0.759 268 L CB -0.661 41.443 42.059 0.074 0.000 0.903 268 L HN 0.254 nan 8.230 nan 0.000 0.435 269 A N -1.393 121.375 122.820 -0.087 0.000 2.121 269 A HA -0.155 4.141 4.320 -0.040 0.000 0.218 269 A C 2.184 179.640 177.584 -0.213 0.000 1.154 269 A CA 1.146 53.092 52.037 -0.153 0.000 0.679 269 A CB -0.825 18.073 19.000 -0.169 0.000 0.795 269 A HN 0.553 nan 8.150 nan 0.000 0.458 270 C N -0.055 119.115 119.300 -0.217 0.000 2.562 270 C HA 0.107 4.543 4.460 -0.040 0.000 0.266 270 C C 1.138 176.008 174.990 -0.201 0.000 1.382 270 C CA -0.497 58.415 59.018 -0.176 0.000 1.742 270 C CB -1.484 26.210 27.740 -0.077 0.000 1.812 270 C HN 0.597 nan 8.230 nan 0.000 0.559 271 Q N 1.624 121.208 119.800 -0.361 0.000 2.392 271 Q HA 0.102 4.418 4.340 -0.040 0.000 0.262 271 Q C -0.186 175.640 176.000 -0.290 0.000 1.003 271 Q CA 0.437 55.915 55.803 -0.541 0.000 0.888 271 Q CB 0.459 28.890 28.738 -0.512 0.000 1.260 271 Q HN 0.308 nan 8.270 nan 0.000 0.435 272 D N 1.325 121.569 120.400 -0.260 0.000 2.359 272 D HA 0.103 4.719 4.640 -0.040 0.000 0.230 272 D C 0.663 176.852 176.300 -0.184 0.000 1.118 272 D CA 0.153 54.040 54.000 -0.188 0.000 0.844 272 D CB 1.141 41.836 40.800 -0.175 0.000 1.059 272 D HN 0.749 nan 8.370 nan 0.000 0.493 273 E N 2.739 122.847 120.200 -0.154 0.000 2.268 273 E HA -0.146 4.180 4.350 -0.040 0.000 0.195 273 E C 1.566 178.094 176.600 -0.120 0.000 0.995 273 E CA 1.824 58.138 56.400 -0.144 0.000 0.836 273 E CB -0.644 28.990 29.700 -0.111 0.000 0.763 273 E HN 0.740 nan 8.360 nan 0.000 0.491 274 E N 0.155 120.295 120.200 -0.099 0.000 2.075 274 E HA -0.049 4.277 4.350 -0.040 0.000 0.190 274 E C 2.340 178.903 176.600 -0.063 0.000 0.969 274 E CA 1.706 58.064 56.400 -0.070 0.000 0.815 274 E CB -0.784 28.885 29.700 -0.051 0.000 0.776 274 E HN 0.730 nan 8.360 nan 0.000 0.457 275 T N -3.708 110.800 114.554 -0.076 0.000 3.057 275 T HA 0.432 4.758 4.350 -0.040 0.000 0.254 275 T C 1.500 176.153 174.700 -0.077 0.000 1.094 275 T CA 1.120 63.190 62.100 -0.049 0.000 1.088 275 T CB -0.047 68.787 68.868 -0.056 0.000 0.934 275 T HN 1.603 nan 8.240 nan 0.000 0.497 276 G N 0.340 109.045 108.800 -0.158 0.000 2.828 276 G HA2 0.368 4.304 3.960 -0.040 0.000 0.463 276 G HA3 0.368 4.304 3.960 -0.040 0.000 0.463 276 G C 0.211 174.930 174.900 -0.302 0.000 1.394 276 G CA -0.386 44.609 45.100 -0.175 0.000 0.862 276 G HN 2.029 nan 8.290 nan 0.000 0.540 277 G N -2.208 106.581 108.800 -0.018 0.000 2.730 277 G HA2 0.366 4.302 3.960 -0.040 0.000 0.686 277 G HA3 0.366 4.302 3.960 -0.040 0.000 0.686 277 G C -0.483 174.270 174.900 -0.245 0.000 1.343 277 G CA 0.167 45.099 45.100 -0.280 0.000 0.826 277 G HN 1.732 nan 8.290 nan 0.000 0.582 278 F N 0.586 120.416 119.950 -0.200 0.000 2.492 278 F HA 0.800 5.303 4.527 -0.040 0.000 0.327 278 F C 0.958 176.703 175.800 -0.092 0.000 1.079 278 F CA 0.195 58.108 58.000 -0.145 0.000 0.967 278 F CB 2.060 40.965 39.000 -0.159 0.000 1.169 278 F HN 0.924 nan 8.300 nan 0.000 0.472 279 A N 0.958 123.806 122.820 0.047 0.000 2.282 279 A HA 0.438 4.734 4.320 -0.040 0.000 0.324 279 A C 0.671 178.147 177.584 -0.179 0.000 1.119 279 A CA -0.369 51.631 52.037 -0.062 0.000 0.880 279 A CB 0.380 19.331 19.000 -0.082 0.000 1.294 279 A HN 0.761 nan 8.150 nan 0.000 0.493 280 D N -0.243 119.879 120.400 -0.463 0.000 2.144 280 D HA -0.110 4.507 4.640 -0.040 0.000 0.199 280 D C 0.625 176.894 176.300 -0.052 0.000 0.984 280 D CA 1.486 55.237 54.000 -0.416 0.000 0.834 280 D CB -0.116 40.450 40.800 -0.388 0.000 0.955 280 D HN 0.668 nan 8.370 nan 0.000 0.465 281 R N -1.425 119.035 120.500 -0.066 0.000 2.739 281 R HA 0.580 4.897 4.340 -0.040 0.000 0.271 281 R C -3.221 173.009 176.300 -0.116 0.000 1.010 281 R CA -2.084 53.983 56.100 -0.055 0.000 0.897 281 R CB 0.386 30.727 30.300 0.069 0.000 1.236 281 R HN -0.276 nan 8.270 nan 0.000 0.466 282 P HA -0.022 nan 4.420 nan 0.000 0.263 282 P C 0.649 177.896 177.300 -0.088 0.000 1.175 282 P CA 1.962 64.968 63.100 -0.157 0.000 0.761 282 P CB 0.512 32.117 31.700 -0.159 0.000 0.794 283 G N 1.664 110.413 108.800 -0.085 0.000 2.234 283 G HA2 -0.225 3.712 3.960 -0.040 0.000 0.260 283 G HA3 -0.225 3.712 3.960 -0.040 0.000 0.260 283 G C 0.229 175.103 174.900 -0.045 0.000 0.987 283 G CA 0.069 45.134 45.100 -0.058 0.000 0.625 283 G HN 0.500 nan 8.290 nan 0.000 0.532 284 D N -0.203 120.169 120.400 -0.048 0.000 2.411 284 D HA 0.544 5.160 4.640 -0.040 0.000 0.251 284 D C 0.867 177.149 176.300 -0.029 0.000 1.201 284 D CA -0.422 53.560 54.000 -0.029 0.000 0.996 284 D CB 0.455 41.237 40.800 -0.030 0.000 1.101 284 D HN 0.237 nan 8.370 nan 0.000 0.504 285 M N 1.316 120.916 119.600 0.001 0.000 2.219 285 M HA 0.139 4.596 4.480 -0.040 0.000 0.353 285 M C -0.299 176.015 176.300 0.023 0.000 1.304 285 M CA -0.317 54.996 55.300 0.021 0.000 1.115 285 M CB 0.719 33.359 32.600 0.067 0.000 1.664 285 M HN 0.192 nan 8.290 nan 0.000 0.459 286 V N 2.316 122.225 119.914 -0.008 0.000 3.133 286 V HA 0.716 4.812 4.120 -0.040 0.000 0.305 286 V C -0.713 175.457 176.094 0.127 0.000 1.084 286 V CA -0.379 61.910 62.300 -0.017 0.000 1.089 286 V CB 1.227 32.906 31.823 -0.241 0.000 1.073 286 V HN 0.997 nan 8.190 nan 0.000 0.477 287 D N -0.049 120.474 120.400 0.205 0.000 2.622 287 D HA 0.489 5.105 4.640 -0.040 0.000 0.255 287 D C -2.717 173.732 176.300 0.249 0.000 1.246 287 D CA -1.536 52.645 54.000 0.302 0.000 0.795 287 D CB 1.392 42.378 40.800 0.309 0.000 1.369 287 D HN 0.234 nan 8.370 nan 0.000 0.425 288 P HA -0.046 nan 4.420 nan 0.000 0.218 288 P C 1.062 178.298 177.300 -0.107 0.000 1.148 288 P CA 0.703 63.789 63.100 -0.022 0.000 0.822 288 P CB -0.011 31.543 31.700 -0.242 0.000 0.784 289 F N 0.132 119.879 119.950 -0.338 0.000 2.075 289 F HA -0.240 4.263 4.527 -0.041 0.000 0.297 289 F C 2.081 177.486 175.800 -0.659 0.000 1.113 289 F CA 1.864 59.327 58.000 -0.896 0.000 1.218 289 F CB -0.769 37.580 39.000 -1.084 0.000 0.984 289 F HN -0.004 nan 8.300 nan 0.000 0.472 290 H N -1.137 117.866 119.070 -0.112 0.000 2.495 290 H HA -0.043 4.489 4.556 -0.040 0.000 0.287 290 H C 2.116 177.280 175.328 -0.275 0.000 1.033 290 H CA 1.534 57.498 56.048 -0.142 0.000 1.307 290 H CB -0.362 29.453 29.762 0.087 0.000 1.401 290 H HN 0.238 nan 8.280 nan 0.000 0.555 291 T N 0.965 115.446 114.554 -0.122 0.000 2.737 291 T HA -0.134 4.192 4.350 -0.040 0.000 0.265 291 T C 2.021 176.416 174.700 -0.507 0.000 1.038 291 T CA 1.078 63.086 62.100 -0.154 0.000 1.144 291 T CB -0.318 68.593 68.868 0.072 0.000 0.866 291 T HN 0.138 nan 8.240 nan 0.000 0.434 292 L N 0.792 121.627 121.223 -0.647 0.000 1.989 292 L HA -0.042 4.274 4.340 -0.040 0.000 0.211 292 L C 1.919 178.146 176.870 -1.072 0.000 1.071 292 L CA 1.925 56.211 54.840 -0.923 0.000 0.749 292 L CB -1.009 40.296 42.059 -1.256 0.000 0.890 292 L HN 0.162 nan 8.230 nan 0.000 0.431 293 F N 0.053 119.477 119.950 -0.876 0.000 2.259 293 F HA 0.095 4.599 4.527 -0.039 0.000 0.298 293 F C 2.476 177.891 175.800 -0.641 0.000 1.088 293 F CA 0.859 58.331 58.000 -0.880 0.000 1.358 293 F CB -1.582 36.779 39.000 -1.064 0.000 1.040 293 F HN 0.182 nan 8.300 nan 0.000 0.505 294 G N 0.581 109.005 108.800 -0.626 0.000 2.421 294 G HA2 -0.191 3.745 3.960 -0.040 0.000 0.216 294 G HA3 -0.191 3.745 3.960 -0.040 0.000 0.216 294 G C 1.763 176.152 174.900 -0.852 0.000 1.171 294 G CA 0.737 45.291 45.100 -0.909 0.000 0.775 294 G HN 0.203 nan 8.290 nan 0.000 0.543 295 I N 1.601 121.655 120.570 -0.861 0.000 2.286 295 I HA -0.070 4.077 4.170 -0.040 0.000 0.245 295 I C 3.233 179.164 176.117 -0.309 0.000 1.104 295 I CA 1.211 62.221 61.300 -0.484 0.000 1.397 295 I CB -1.045 36.725 38.000 -0.384 0.000 1.072 295 I HN 0.264 nan 8.210 nan 0.000 0.417 296 A N 0.959 123.546 122.820 -0.388 0.000 1.898 296 A HA -0.081 4.215 4.320 -0.040 0.000 0.216 296 A C 2.484 180.092 177.584 0.040 0.000 1.181 296 A CA 1.735 53.597 52.037 -0.291 0.000 0.620 296 A CB -1.266 17.266 19.000 -0.779 0.000 0.819 296 A HN 0.416 nan 8.150 nan 0.000 0.442 297 G N -0.006 108.820 108.800 0.042 0.000 2.446 297 G HA2 -0.206 3.730 3.960 -0.040 0.000 0.217 297 G HA3 -0.206 3.730 3.960 -0.040 0.000 0.217 297 G C 1.551 176.486 174.900 0.058 0.000 1.168 297 G CA 1.090 46.260 45.100 0.116 0.000 0.771 297 G HN 0.434 nan 8.290 nan 0.000 0.551 298 L N 0.584 121.802 121.223 -0.009 0.000 2.083 298 L HA -0.101 4.216 4.340 -0.040 0.000 0.209 298 L C 3.119 180.010 176.870 0.034 0.000 1.083 298 L CA 1.308 56.157 54.840 0.016 0.000 0.752 298 L CB -0.402 41.658 42.059 0.002 0.000 0.899 298 L HN 0.374 nan 8.230 nan 0.000 0.433 299 S N 0.109 115.825 115.700 0.026 0.000 2.356 299 S HA -0.135 4.311 4.470 -0.040 0.000 0.223 299 S C 2.008 176.655 174.600 0.079 0.000 1.032 299 S CA 1.045 59.273 58.200 0.046 0.000 1.005 299 S CB -0.170 63.050 63.200 0.032 0.000 0.867 299 S HN 0.313 nan 8.310 nan 0.000 0.449 300 L N 0.901 122.196 121.223 0.121 0.000 2.131 300 L HA -0.033 4.283 4.340 -0.040 0.000 0.210 300 L C 2.033 178.945 176.870 0.070 0.000 1.092 300 L CA 0.973 55.880 54.840 0.110 0.000 0.759 300 L CB -0.381 41.749 42.059 0.119 0.000 0.903 300 L HN 0.376 nan 8.230 nan 0.000 0.435 301 L N -0.608 120.654 121.223 0.065 0.000 2.552 301 L HA 0.061 4.377 4.340 -0.040 0.000 0.227 301 L C 1.208 178.111 176.870 0.054 0.000 1.146 301 L CA 0.611 55.486 54.840 0.057 0.000 0.858 301 L CB -0.355 41.739 42.059 0.058 0.000 0.969 301 L HN 0.488 nan 8.230 nan 0.000 0.451 302 G N 0.657 109.488 108.800 0.053 0.000 2.167 302 G HA2 -0.231 3.705 3.960 -0.040 0.000 0.194 302 G HA3 -0.231 3.705 3.960 -0.040 0.000 0.194 302 G C -0.056 174.870 174.900 0.044 0.000 1.027 302 G CA -0.251 44.877 45.100 0.047 0.000 0.717 302 G HN 0.298 nan 8.290 nan 0.000 0.501 303 E N 0.847 121.074 120.200 0.045 0.000 2.299 303 E HA 0.410 4.736 4.350 -0.040 0.000 0.272 303 E C 1.424 178.047 176.600 0.039 0.000 1.043 303 E CA 0.023 56.449 56.400 0.043 0.000 0.895 303 E CB 0.319 30.047 29.700 0.047 0.000 1.011 303 E HN 0.481 nan 8.360 nan 0.000 0.432 304 E N 3.112 123.335 120.200 0.037 0.000 2.118 304 E HA -0.256 4.070 4.350 -0.040 0.000 0.195 304 E C 1.154 177.774 176.600 0.032 0.000 0.992 304 E CA 1.237 57.656 56.400 0.033 0.000 0.804 304 E CB 0.128 29.846 29.700 0.030 0.000 0.741 304 E HN 0.674 nan 8.360 nan 0.000 0.458 305 Q N -0.084 119.738 119.800 0.036 0.000 2.472 305 Q HA 0.071 4.387 4.340 -0.040 0.000 0.208 305 Q C 0.327 176.347 176.000 0.034 0.000 0.958 305 Q CA 0.374 56.199 55.803 0.037 0.000 0.932 305 Q CB 0.293 29.058 28.738 0.045 0.000 1.007 305 Q HN 0.259 nan 8.270 nan 0.000 0.508 306 I N 0.901 121.488 120.570 0.029 0.000 2.474 306 I HA 0.204 4.350 4.170 -0.040 0.000 0.294 306 I C -0.192 175.934 176.117 0.015 0.000 1.005 306 I CA -0.938 60.371 61.300 0.016 0.000 1.113 306 I CB 1.774 39.777 38.000 0.005 0.000 1.289 306 I HN -0.158 nan 8.210 nan 0.000 0.436 307 K N 5.368 125.773 120.400 0.008 0.000 2.414 307 K HA 0.168 4.464 4.320 -0.040 0.000 0.272 307 K C -2.349 174.265 176.600 0.023 0.000 0.993 307 K CA -1.291 55.005 56.287 0.014 0.000 0.964 307 K CB -0.092 32.412 32.500 0.008 0.000 0.925 307 K HN 0.222 nan 8.250 nan 0.000 0.487 308 P HA -0.051 nan 4.420 nan 0.000 0.265 308 P C -0.747 176.595 177.300 0.070 0.000 1.193 308 P CA -0.061 63.073 63.100 0.056 0.000 0.765 308 P CB 0.622 32.356 31.700 0.056 0.000 0.823 309 V N 3.037 123.015 119.914 0.106 0.000 2.581 309 V HA 0.383 4.479 4.120 -0.040 0.000 0.303 309 V C -0.006 176.233 176.094 0.242 0.000 1.041 309 V CA -0.657 61.730 62.300 0.144 0.000 0.907 309 V CB 1.882 33.778 31.823 0.122 0.000 0.994 309 V HN 0.582 nan 8.190 nan 0.000 0.442 310 S N 7.987 123.855 115.700 0.280 0.000 2.488 310 S HA 0.331 4.777 4.470 -0.040 0.000 0.278 310 S C -1.182 173.715 174.600 0.496 0.000 1.259 310 S CA -0.701 57.708 58.200 0.348 0.000 1.061 310 S CB 1.161 64.602 63.200 0.401 0.000 0.910 310 S HN 0.775 nan 8.310 nan 0.000 0.491 311 P HA -0.057 nan 4.420 nan 0.000 0.223 311 P C 1.355 178.839 177.300 0.307 0.000 1.151 311 P CA 0.658 63.892 63.100 0.224 0.000 0.787 311 P CB 0.036 31.740 31.700 0.007 0.000 0.788 312 V N -1.400 118.668 119.914 0.256 0.000 2.379 312 V HA -0.071 4.025 4.120 -0.040 0.000 0.243 312 V C 2.121 178.322 176.094 0.178 0.000 1.035 312 V CA 1.638 63.974 62.300 0.060 0.000 1.035 312 V CB -1.142 30.602 31.823 -0.132 0.000 0.673 312 V HN -0.065 nan 8.190 nan 0.000 0.457 313 F N -1.350 118.878 119.950 0.464 0.000 2.721 313 F HA 0.314 4.818 4.527 -0.039 0.000 0.301 313 F C 1.372 177.468 175.800 0.493 0.000 1.096 313 F CA 0.130 58.406 58.000 0.461 0.000 1.308 313 F CB -0.119 39.040 39.000 0.265 0.000 1.086 313 F HN 0.142 nan 8.300 nan 0.000 0.587 314 C N 2.423 122.129 119.300 0.677 0.000 3.727 314 C HA -0.226 4.210 4.460 -0.040 0.000 0.293 314 C C -0.107 175.027 174.990 0.240 0.000 1.339 314 C CA 0.090 59.307 59.018 0.331 0.000 2.150 314 C CB -2.353 25.479 27.740 0.153 0.000 1.383 314 C HN 0.446 nan 8.230 nan 0.000 0.614 315 M N 1.497 121.244 119.600 0.246 0.000 2.575 315 M HA 0.477 4.933 4.480 -0.040 0.000 0.284 315 M C -2.469 173.892 176.300 0.101 0.000 1.253 315 M CA -1.699 53.694 55.300 0.156 0.000 0.861 315 M CB 2.093 34.807 32.600 0.190 0.000 1.733 315 M HN -0.095 nan 8.290 nan 0.000 0.462 316 P HA -0.019 nan 4.420 nan 0.000 0.264 316 P C 0.018 177.352 177.300 0.057 0.000 1.193 316 P CA 0.251 63.372 63.100 0.034 0.000 0.763 316 P CB 0.447 32.150 31.700 0.005 0.000 0.810 317 E N 3.240 123.483 120.200 0.072 0.000 2.130 317 E HA -0.245 4.081 4.350 -0.040 0.000 0.196 317 E C 1.570 178.195 176.600 0.042 0.000 0.998 317 E CA 1.583 58.027 56.400 0.073 0.000 0.806 317 E CB -0.111 29.635 29.700 0.078 0.000 0.738 317 E HN 0.699 nan 8.360 nan 0.000 0.459 318 E N 0.554 120.773 120.200 0.031 0.000 2.204 318 E HA -0.115 4.211 4.350 -0.040 0.000 0.195 318 E C 2.111 178.717 176.600 0.011 0.000 0.990 318 E CA 1.127 57.540 56.400 0.021 0.000 0.821 318 E CB -0.275 29.437 29.700 0.020 0.000 0.750 318 E HN 0.007 nan 8.360 nan 0.000 0.477 319 V N 1.595 121.513 119.914 0.006 0.000 2.307 319 V HA -0.223 3.873 4.120 -0.040 0.000 0.245 319 V C 2.434 178.508 176.094 -0.034 0.000 1.045 319 V CA 1.519 63.812 62.300 -0.011 0.000 1.024 319 V CB -0.433 31.380 31.823 -0.016 0.000 0.651 319 V HN 0.292 nan 8.190 nan 0.000 0.449 320 L N -0.143 121.057 121.223 -0.038 0.000 2.093 320 L HA -0.198 4.118 4.340 -0.040 0.000 0.208 320 L C 3.104 179.950 176.870 -0.041 0.000 1.085 320 L CA 1.737 56.529 54.840 -0.079 0.000 0.755 320 L CB -1.081 40.937 42.059 -0.069 0.000 0.904 320 L HN 0.510 nan 8.230 nan 0.000 0.435 321 Q N 0.510 120.305 119.800 -0.008 0.000 2.096 321 Q HA -0.281 4.036 4.340 -0.040 0.000 0.204 321 Q C 2.312 178.309 176.000 -0.006 0.000 0.982 321 Q CA 2.029 57.833 55.803 0.001 0.000 0.850 321 Q CB -0.930 27.816 28.738 0.013 0.000 0.901 321 Q HN 0.419 nan 8.270 nan 0.000 0.422 322 R N 0.268 120.763 120.500 -0.008 0.000 2.091 322 R HA -0.106 4.210 4.340 -0.040 0.000 0.238 322 R C 2.193 178.485 176.300 -0.014 0.000 1.136 322 R CA 2.097 58.194 56.100 -0.006 0.000 0.959 322 R CB -0.503 29.796 30.300 -0.001 0.000 0.856 322 R HN 0.698 nan 8.270 nan 0.000 0.437 323 V N -1.701 118.194 119.914 -0.033 0.000 3.649 323 V HA 0.119 4.216 4.120 -0.040 0.000 0.275 323 V C 0.575 176.643 176.094 -0.042 0.000 1.281 323 V CA 0.490 62.765 62.300 -0.041 0.000 1.143 323 V CB -0.854 30.927 31.823 -0.070 0.000 0.892 323 V HN 0.472 nan 8.190 nan 0.000 0.441 324 N N 0.055 118.736 118.700 -0.032 0.000 2.738 324 N HA -0.188 4.528 4.740 -0.040 0.000 0.249 324 N C -0.271 175.224 175.510 -0.025 0.000 1.047 324 N CA 0.863 53.901 53.050 -0.019 0.000 0.707 324 N CB -0.565 37.917 38.487 -0.009 0.000 0.937 324 N HN 0.632 nan 8.380 nan 0.000 0.545 325 V N 1.509 121.393 119.914 -0.049 0.000 2.327 325 V HA 0.344 4.440 4.120 -0.040 0.000 0.272 325 V C -0.621 175.478 176.094 0.009 0.000 1.019 325 V CA -0.205 62.066 62.300 -0.048 0.000 0.814 325 V CB 1.213 32.936 31.823 -0.167 0.000 1.040 325 V HN 0.213 nan 8.190 nan 0.000 0.440 326 Q N 6.313 126.154 119.800 0.069 0.000 3.090 326 Q HA 0.406 4.722 4.340 -0.040 0.000 0.241 326 Q C -2.577 173.491 176.000 0.114 0.000 0.958 326 Q CA -1.559 54.309 55.803 0.108 0.000 0.715 326 Q CB 1.785 30.564 28.738 0.068 0.000 1.298 326 Q HN 0.599 nan 8.270 nan 0.000 0.468 327 P HA -0.075 nan 4.420 nan 0.000 0.262 327 P C -0.523 176.820 177.300 0.073 0.000 1.182 327 P CA 0.223 63.385 63.100 0.103 0.000 0.761 327 P CB 0.620 32.383 31.700 0.104 0.000 0.795 328 E N 1.716 121.946 120.200 0.049 0.000 2.384 328 E HA 0.143 4.469 4.350 -0.040 0.000 0.266 328 E C 0.044 176.663 176.600 0.032 0.000 1.012 328 E CA -0.142 56.281 56.400 0.039 0.000 0.901 328 E CB 0.347 30.066 29.700 0.031 0.000 0.967 328 E HN 0.353 nan 8.360 nan 0.000 0.435 329 L N 2.214 123.453 121.223 0.027 0.000 2.397 329 L HA 0.246 4.562 4.340 -0.040 0.000 0.266 329 L C 1.435 178.312 176.870 0.011 0.000 1.040 329 L CA -0.784 54.064 54.840 0.014 0.000 0.800 329 L CB 0.563 42.628 42.059 0.010 0.000 1.324 329 L HN 0.404 nan 8.230 nan 0.000 0.469 330 V N -0.515 119.398 119.914 -0.000 0.000 2.323 330 V HA -0.094 4.002 4.120 -0.040 0.000 0.244 330 V C 0.659 176.749 176.094 -0.007 0.000 1.041 330 V CA 1.610 63.909 62.300 -0.001 0.000 1.025 330 V CB -0.012 31.804 31.823 -0.013 0.000 0.656 330 V HN 1.019 nan 8.190 nan 0.000 0.451 331 S N 0.000 115.690 115.700 -0.016 0.000 2.498 331 S HA 0.000 4.446 4.470 -0.040 0.000 0.327 331 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 331 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517