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 1bg6_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKTYAVLGLG NGGHAFAAYL ALKGQSVLAW DIDAQRIKEI QDRGAIIAEG DATA SEQUENCE PGLAGTAHPD LLTSDIGLAV KDADVILIVV PAIHHASIAA NIASYISEGQ DATA SEQUENCE LIILNPGATG GALEFRKILR ENGAPEVTIG ETSSMLFTCR SERPGQVTVN DATA SEQUENCE AIKGAMDFAC LPAAKAGWAL EQIGSVLPQY VAVENVLHTS LTNVNAVMHP DATA SEQUENCE LPTLLNAARC ESGTPFQYYL EGITPSVGSL AEKVDAERIA IAKAFDLNVP DATA SEQUENCE SVCEWYXXXX XXXPATIYEA VQGNPAYRGI AGPINLNTRY FFEDVSTGLV DATA SEQUENCE PLSELGRAVN VPTPLIDAVL DLISSLIDTD FRKEGRTLEK LGLSGLTAAG DATA SEQUENCE IRSAVE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.641 174.600 0.069 0.000 1.055 4 S CA 0.000 58.234 58.200 0.057 0.000 1.107 4 S CB 0.000 63.226 63.200 0.043 0.000 0.593 5 K N 1.948 122.421 120.400 0.122 0.000 2.279 5 K HA 0.678 5.000 4.320 0.003 0.000 0.238 5 K C -0.827 175.834 176.600 0.101 0.000 1.084 5 K CA -1.198 55.123 56.287 0.057 0.000 0.885 5 K CB 0.882 33.331 32.500 -0.085 0.000 1.319 5 K HN 0.469 nan 8.250 nan 0.000 0.494 6 T N 1.508 116.048 114.554 -0.023 0.000 2.749 6 T HA 0.369 4.721 4.350 0.003 0.000 0.287 6 T C -1.195 173.447 174.700 -0.097 0.000 0.970 6 T CA -0.339 61.771 62.100 0.017 0.000 0.980 6 T CB -0.105 68.767 68.868 0.007 0.000 0.924 6 T HN 0.257 nan 8.240 nan 0.000 0.456 7 Y N 1.323 121.641 120.300 0.030 0.000 2.364 7 Y HA 0.587 5.139 4.550 0.003 0.000 0.340 7 Y C 0.222 176.143 175.900 0.035 0.000 0.975 7 Y CA -1.110 57.010 58.100 0.033 0.000 1.089 7 Y CB 1.569 40.064 38.460 0.058 0.000 1.192 7 Y HN 0.745 nan 8.280 nan 0.000 0.454 8 A N 3.096 126.003 122.820 0.145 0.000 2.276 8 A HA 0.705 5.027 4.320 0.003 0.000 0.316 8 A C -1.221 176.436 177.584 0.122 0.000 1.229 8 A CA -0.630 51.472 52.037 0.109 0.000 0.851 8 A CB 0.451 19.479 19.000 0.047 0.000 1.165 8 A HN 0.532 nan 8.150 nan 0.000 0.513 9 V N 4.770 124.764 119.914 0.134 0.000 2.328 9 V HA 0.269 4.391 4.120 0.003 0.000 0.278 9 V C -0.294 175.901 176.094 0.169 0.000 1.021 9 V CA -0.162 62.208 62.300 0.117 0.000 0.838 9 V CB 0.888 32.783 31.823 0.119 0.000 0.999 9 V HN 0.739 nan 8.190 nan 0.000 0.447 10 L N 5.040 126.368 121.223 0.175 0.000 2.262 10 L HA 0.825 5.167 4.340 0.003 0.000 0.288 10 L C 0.669 177.745 176.870 0.342 0.000 1.035 10 L CA -0.261 54.789 54.840 0.350 0.000 0.820 10 L CB 1.098 43.302 42.059 0.241 0.000 1.204 10 L HN 0.861 nan 8.230 nan 0.000 0.424 11 G N 3.736 112.738 108.800 0.337 0.000 3.367 11 G HA2 -0.111 3.851 3.960 0.003 0.000 0.686 11 G HA3 -0.111 3.851 3.960 0.003 0.000 0.686 11 G C -0.879 174.071 174.900 0.083 0.000 1.146 11 G CA -0.967 44.233 45.100 0.167 0.000 0.913 11 G HN 0.533 nan 8.290 nan 0.000 0.554 12 L N 3.018 124.238 121.223 -0.005 0.000 3.100 12 L HA 0.451 4.793 4.340 0.003 0.000 0.259 12 L C 1.539 178.492 176.870 0.139 0.000 1.316 12 L CA 0.102 54.926 54.840 -0.026 0.000 0.992 12 L CB 0.211 42.167 42.059 -0.172 0.000 1.390 12 L HN 0.791 nan 8.230 nan 0.000 0.550 13 G N -0.560 108.341 108.800 0.169 0.000 2.582 13 G HA2 0.038 4.000 3.960 0.003 0.000 0.232 13 G HA3 0.038 4.000 3.960 0.003 0.000 0.232 13 G C 0.796 175.843 174.900 0.245 0.000 1.458 13 G CA -0.232 44.976 45.100 0.181 0.000 1.062 13 G HN 0.206 nan 8.290 nan 0.000 0.566 14 N N 0.480 119.262 118.700 0.137 0.000 2.025 14 N HA -0.130 4.612 4.740 0.003 0.000 0.194 14 N C 2.340 177.941 175.510 0.151 0.000 1.044 14 N CA 1.692 54.798 53.050 0.094 0.000 0.851 14 N CB -1.008 37.517 38.487 0.064 0.000 1.036 14 N HN 0.486 nan 8.380 nan 0.000 0.422 15 G N 0.221 109.142 108.800 0.203 0.000 2.440 15 G HA2 -0.184 3.778 3.960 0.003 0.000 0.218 15 G HA3 -0.184 3.778 3.960 0.003 0.000 0.218 15 G C 1.629 176.748 174.900 0.365 0.000 1.154 15 G CA 1.216 46.498 45.100 0.302 0.000 0.767 15 G HN 0.455 nan 8.290 nan 0.000 0.552 16 G N -0.131 108.843 108.800 0.290 0.000 2.440 16 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 16 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 16 G C 1.551 176.539 174.900 0.147 0.000 1.154 16 G CA 1.269 46.503 45.100 0.223 0.000 0.767 16 G HN 0.543 nan 8.290 nan 0.000 0.552 17 H N 0.510 119.614 119.070 0.057 0.000 2.321 17 H HA 0.152 4.710 4.556 0.003 0.000 0.300 17 H C 2.870 178.147 175.328 -0.086 0.000 1.087 17 H CA 1.600 57.641 56.048 -0.011 0.000 1.319 17 H CB -0.032 29.709 29.762 -0.035 0.000 1.379 17 H HN 0.385 nan 8.280 nan 0.000 0.501 18 A N 0.056 122.834 122.820 -0.070 0.000 1.877 18 A HA -0.158 4.164 4.320 0.003 0.000 0.216 18 A C 2.039 179.307 177.584 -0.527 0.000 1.186 18 A CA 1.419 53.151 52.037 -0.508 0.000 0.620 18 A CB -0.931 17.479 19.000 -0.984 0.000 0.822 18 A HN 0.348 nan 8.150 nan 0.000 0.443 19 F N 0.216 120.034 119.950 -0.220 0.000 2.102 19 F HA -0.108 4.421 4.527 0.003 0.000 0.298 19 F C 2.818 178.657 175.800 0.065 0.000 1.105 19 F CA 1.171 59.213 58.000 0.070 0.000 1.239 19 F CB -0.516 38.590 39.000 0.177 0.000 0.991 19 F HN 0.261 nan 8.300 nan 0.000 0.474 20 A N -0.147 122.805 122.820 0.220 0.000 1.908 20 A HA -0.141 4.181 4.320 0.003 0.000 0.218 20 A C 2.394 180.005 177.584 0.046 0.000 1.181 20 A CA 1.995 54.095 52.037 0.106 0.000 0.627 20 A CB -1.373 17.639 19.000 0.020 0.000 0.818 20 A HN 0.336 nan 8.150 nan 0.000 0.445 21 A N -1.573 121.247 122.820 0.001 0.000 1.873 21 A HA -0.082 4.240 4.320 0.003 0.000 0.215 21 A C 2.150 179.729 177.584 -0.008 0.000 1.186 21 A CA 1.625 53.644 52.037 -0.030 0.000 0.616 21 A CB -0.921 18.043 19.000 -0.061 0.000 0.823 21 A HN 0.736 nan 8.150 nan 0.000 0.442 22 Y N 0.619 120.847 120.300 -0.120 0.000 2.081 22 Y HA -0.247 4.305 4.550 0.003 0.000 0.280 22 Y C 1.996 177.876 175.900 -0.033 0.000 1.163 22 Y CA 2.167 60.230 58.100 -0.061 0.000 1.135 22 Y CB -0.346 38.116 38.460 0.005 0.000 0.970 22 Y HN 0.227 nan 8.280 nan 0.000 0.498 23 L N -0.403 120.872 121.223 0.086 0.000 2.017 23 L HA -0.218 4.124 4.340 0.003 0.000 0.208 23 L C 2.821 179.623 176.870 -0.114 0.000 1.073 23 L CA 1.221 56.015 54.840 -0.077 0.000 0.745 23 L CB -1.018 40.992 42.059 -0.082 0.000 0.894 23 L HN 0.346 nan 8.230 nan 0.000 0.432 24 A N 0.099 122.889 122.820 -0.049 0.000 1.902 24 A HA -0.151 4.171 4.320 0.003 0.000 0.217 24 A C 2.187 179.733 177.584 -0.063 0.000 1.181 24 A CA 1.396 53.414 52.037 -0.030 0.000 0.623 24 A CB -0.788 18.208 19.000 -0.007 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 L N -1.449 119.712 121.223 -0.103 0.000 2.456 25 L HA -0.061 4.281 4.340 0.003 0.000 0.224 25 L C 1.838 178.614 176.870 -0.156 0.000 1.148 25 L CA 1.080 55.849 54.840 -0.118 0.000 0.825 25 L CB -0.171 41.814 42.059 -0.124 0.000 0.937 25 L HN 0.214 nan 8.230 nan 0.000 0.450 26 K N -0.120 120.154 120.400 -0.210 0.000 2.437 26 K HA 0.215 4.537 4.320 0.003 0.000 0.205 26 K C 1.024 177.555 176.600 -0.115 0.000 1.026 26 K CA 0.435 56.593 56.287 -0.215 0.000 1.153 26 K CB 0.348 32.631 32.500 -0.362 0.000 0.863 26 K HN 0.175 nan 8.250 nan 0.000 0.502 27 G N 0.798 109.555 108.800 -0.072 0.000 2.153 27 G HA2 -0.252 3.710 3.960 0.003 0.000 0.252 27 G HA3 -0.252 3.710 3.960 0.003 0.000 0.252 27 G C -0.197 174.706 174.900 0.005 0.000 0.994 27 G CA 0.079 45.163 45.100 -0.026 0.000 0.698 27 G HN 0.233 nan 8.290 nan 0.000 0.521 28 Q N -0.039 119.765 119.800 0.006 0.000 2.193 28 Q HA 0.620 4.962 4.340 0.003 0.000 0.246 28 Q C 0.288 176.345 176.000 0.095 0.000 0.959 28 Q CA -0.325 55.528 55.803 0.083 0.000 0.904 28 Q CB 1.503 30.292 28.738 0.085 0.000 1.238 28 Q HN 0.283 nan 8.270 nan 0.000 0.469 29 S N 0.350 116.133 115.700 0.139 0.000 2.489 29 S HA 0.398 4.870 4.470 0.003 0.000 0.277 29 S C -0.641 174.051 174.600 0.153 0.000 1.230 29 S CA -0.515 57.754 58.200 0.115 0.000 1.053 29 S CB 0.151 63.405 63.200 0.090 0.000 0.955 29 S HN 0.316 nan 8.310 nan 0.000 0.488 30 V N 6.572 126.556 119.914 0.117 0.000 2.448 30 V HA 0.506 4.628 4.120 0.003 0.000 0.295 30 V C -0.973 175.182 176.094 0.102 0.000 1.025 30 V CA -0.854 61.523 62.300 0.128 0.000 0.859 30 V CB 1.396 33.276 31.823 0.095 0.000 0.988 30 V HN 0.694 nan 8.190 nan 0.000 0.431 31 L N 4.689 125.979 121.223 0.111 0.000 2.305 31 L HA 0.846 5.188 4.340 0.003 0.000 0.284 31 L C 0.281 177.217 176.870 0.109 0.000 1.013 31 L CA -0.479 54.416 54.840 0.092 0.000 0.819 31 L CB 1.268 43.373 42.059 0.076 0.000 1.227 31 L HN 0.775 nan 8.230 nan 0.000 0.417 32 A N 2.937 125.819 122.820 0.102 0.000 2.350 32 A HA 0.807 5.129 4.320 0.003 0.000 0.324 32 A C -1.693 175.990 177.584 0.166 0.000 1.118 32 A CA -0.508 51.601 52.037 0.119 0.000 0.783 32 A CB 1.195 20.222 19.000 0.046 0.000 1.236 32 A HN 0.720 nan 8.150 nan 0.000 0.457 33 W N 1.414 122.707 121.300 -0.012 0.000 2.962 33 W HA 0.672 5.334 4.660 0.004 0.000 0.341 33 W C -1.489 175.024 176.519 -0.010 0.000 1.155 33 W CA -0.226 57.111 57.345 -0.014 0.000 1.165 33 W CB 1.603 31.057 29.460 -0.011 0.000 1.435 33 W HN 0.710 nan 8.180 nan 0.000 0.546 34 D N 4.078 123.772 120.400 -1.177 0.000 2.717 34 D HA 0.081 4.723 4.640 0.003 0.000 0.223 34 D C 0.013 175.295 176.300 -1.697 0.000 1.240 34 D CA -0.495 52.730 54.000 -1.291 0.000 0.801 34 D CB 2.419 42.893 40.800 -0.544 0.000 1.556 34 D HN 0.636 nan 8.370 nan 0.000 0.462 35 I N 1.359 121.057 120.570 -1.454 0.000 2.493 35 I HA -0.114 4.058 4.170 0.003 0.000 0.254 35 I C 0.460 176.358 176.117 -0.365 0.000 1.160 35 I CA 0.895 61.776 61.300 -0.699 0.000 1.445 35 I CB 0.201 38.034 38.000 -0.280 0.000 1.086 35 I HN 0.224 nan 8.210 nan 0.000 0.433 36 D N 0.626 120.817 120.400 -0.349 0.000 2.365 36 D HA 0.217 4.859 4.640 0.003 0.000 0.237 36 D C 1.114 177.308 176.300 -0.176 0.000 1.190 36 D CA 0.462 54.340 54.000 -0.202 0.000 0.867 36 D CB 1.560 42.271 40.800 -0.148 0.000 1.050 36 D HN 0.323 nan 8.370 nan 0.000 0.491 37 A N 4.146 126.893 122.820 -0.122 0.000 1.940 37 A HA -0.240 4.082 4.320 0.003 0.000 0.219 37 A C 1.974 179.518 177.584 -0.067 0.000 1.176 37 A CA 1.453 53.439 52.037 -0.085 0.000 0.631 37 A CB -0.407 18.564 19.000 -0.047 0.000 0.814 37 A HN 0.709 nan 8.150 nan 0.000 0.446 38 Q N -1.060 118.704 119.800 -0.059 0.000 2.050 38 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 38 Q C 2.427 178.400 176.000 -0.044 0.000 0.980 38 Q CA 1.827 57.604 55.803 -0.043 0.000 0.840 38 Q CB -0.168 28.547 28.738 -0.038 0.000 0.898 38 Q HN 0.724 nan 8.270 nan 0.000 0.424 39 R N 0.175 120.639 120.500 -0.060 0.000 2.096 39 R HA -0.137 4.205 4.340 0.003 0.000 0.235 39 R C 2.001 178.269 176.300 -0.054 0.000 1.127 39 R CA 1.102 57.173 56.100 -0.049 0.000 0.968 39 R CB -0.112 30.153 30.300 -0.058 0.000 0.861 39 R HN 0.243 nan 8.270 nan 0.000 0.440 40 I N 1.405 121.923 120.570 -0.087 0.000 2.315 40 I HA -0.211 3.961 4.170 0.003 0.000 0.248 40 I C 1.958 178.049 176.117 -0.043 0.000 1.117 40 I CA 1.428 62.679 61.300 -0.081 0.000 1.404 40 I CB -0.695 37.242 38.000 -0.104 0.000 1.071 40 I HN 0.158 nan 8.210 nan 0.000 0.419 41 K N 0.901 121.279 120.400 -0.037 0.000 2.057 41 K HA -0.160 4.162 4.320 0.003 0.000 0.207 41 K C 1.981 178.574 176.600 -0.011 0.000 1.049 41 K CA 1.164 57.438 56.287 -0.020 0.000 0.931 41 K CB -0.065 32.424 32.500 -0.019 0.000 0.714 41 K HN 0.390 nan 8.250 nan 0.000 0.440 42 E N 0.500 120.694 120.200 -0.010 0.000 2.077 42 E HA -0.178 4.174 4.350 0.003 0.000 0.193 42 E C 2.073 178.678 176.600 0.009 0.000 0.989 42 E CA 1.149 57.549 56.400 -0.000 0.000 0.800 42 E CB -0.250 29.451 29.700 0.001 0.000 0.746 42 E HN 0.366 nan 8.360 nan 0.000 0.452 43 I N 1.213 121.788 120.570 0.009 0.000 2.315 43 I HA -0.227 3.945 4.170 0.003 0.000 0.248 43 I C 2.748 178.873 176.117 0.013 0.000 1.117 43 I CA 0.794 62.104 61.300 0.016 0.000 1.404 43 I CB -0.309 37.693 38.000 0.003 0.000 1.071 43 I HN 0.021 nan 8.210 nan 0.000 0.419 44 Q N 1.021 120.825 119.800 0.005 0.000 2.096 44 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 44 Q C 1.744 177.754 176.000 0.017 0.000 0.982 44 Q CA 1.860 57.670 55.803 0.012 0.000 0.850 44 Q CB -0.328 28.412 28.738 0.004 0.000 0.901 44 Q HN 0.458 nan 8.270 nan 0.000 0.422 45 D N -0.424 119.983 120.400 0.012 0.000 2.123 45 D HA -0.146 4.496 4.640 0.003 0.000 0.196 45 D C 1.872 178.184 176.300 0.019 0.000 0.992 45 D CA 0.863 54.870 54.000 0.012 0.000 0.833 45 D CB 0.012 40.817 40.800 0.007 0.000 0.954 45 D HN 0.037 nan 8.370 nan 0.000 0.455 46 R N -0.346 120.167 120.500 0.021 0.000 2.148 46 R HA 0.072 4.414 4.340 0.003 0.000 0.227 46 R C 1.765 178.090 176.300 0.042 0.000 1.103 46 R CA 0.853 56.968 56.100 0.026 0.000 0.983 46 R CB -0.989 29.324 30.300 0.022 0.000 0.874 46 R HN 0.293 nan 8.270 nan 0.000 0.451 47 G N -1.058 107.773 108.800 0.051 0.000 2.189 47 G HA2 -0.227 3.735 3.960 0.003 0.000 0.267 47 G HA3 -0.227 3.735 3.960 0.003 0.000 0.267 47 G C 0.189 175.178 174.900 0.148 0.000 0.975 47 G CA 0.758 45.913 45.100 0.090 0.000 0.644 47 G HN 0.782 nan 8.290 nan 0.000 0.537 48 A N -1.443 121.412 122.820 0.058 0.000 2.540 48 A HA 0.784 5.106 4.320 0.003 0.000 0.291 48 A C -1.166 176.386 177.584 -0.054 0.000 1.083 48 A CA -0.391 51.616 52.037 -0.050 0.000 0.650 48 A CB 0.829 19.718 19.000 -0.186 0.000 1.292 48 A HN 0.817 nan 8.150 nan 0.000 0.435 49 I N 0.786 121.293 120.570 -0.105 0.000 2.406 49 I HA 0.393 4.565 4.170 0.003 0.000 0.290 49 I C -1.250 174.827 176.117 -0.066 0.000 0.999 49 I CA -0.516 60.763 61.300 -0.035 0.000 1.124 49 I CB 1.690 39.682 38.000 -0.014 0.000 1.289 49 I HN 0.444 nan 8.210 nan 0.000 0.441 50 I N 5.930 126.480 120.570 -0.033 0.000 2.315 50 I HA 0.485 4.657 4.170 0.003 0.000 0.291 50 I C 0.388 176.481 176.117 -0.040 0.000 1.006 50 I CA 0.092 61.363 61.300 -0.048 0.000 1.265 50 I CB 1.465 39.443 38.000 -0.037 0.000 1.387 50 I HN 0.563 nan 8.210 nan 0.000 0.475 51 A N 6.795 129.584 122.820 -0.051 0.000 2.317 51 A HA 0.877 5.199 4.320 0.003 0.000 0.327 51 A C -0.379 177.178 177.584 -0.045 0.000 1.178 51 A CA -0.427 51.578 52.037 -0.053 0.000 0.817 51 A CB 0.824 19.786 19.000 -0.063 0.000 1.189 51 A HN 0.761 nan 8.150 nan 0.000 0.489 52 E N 1.178 121.353 120.200 -0.042 0.000 2.433 52 E HA 0.727 5.080 4.350 0.003 0.000 0.278 52 E C -0.206 176.378 176.600 -0.027 0.000 0.976 52 E CA -0.700 55.681 56.400 -0.031 0.000 0.793 52 E CB 1.752 31.434 29.700 -0.029 0.000 1.311 52 E HN 2.067 nan 8.360 nan 0.000 0.460 53 G N 0.990 109.779 108.800 -0.019 0.000 2.381 53 G HA2 -0.045 3.917 3.960 0.003 0.000 0.672 53 G HA3 -0.045 3.917 3.960 0.003 0.000 0.672 53 G C -2.430 172.466 174.900 -0.007 0.000 1.324 53 G CA -0.319 44.774 45.100 -0.013 0.000 0.975 53 G HN 0.426 nan 8.290 nan 0.000 0.593 54 P HA 0.011 nan 4.420 nan 0.000 0.217 54 P C 1.905 179.210 177.300 0.007 0.000 1.150 54 P CA 2.081 65.180 63.100 -0.002 0.000 0.832 54 P CB -0.182 31.515 31.700 -0.005 0.000 0.787 55 G N -1.018 107.792 108.800 0.016 0.000 2.484 55 G HA2 0.145 4.107 3.960 0.003 0.000 0.218 55 G HA3 0.145 4.107 3.960 0.003 0.000 0.218 55 G C 0.284 175.223 174.900 0.064 0.000 1.130 55 G CA 0.367 45.492 45.100 0.041 0.000 0.784 55 G HN 0.330 nan 8.290 nan 0.000 0.543 56 L N -0.955 120.289 121.223 0.035 0.000 2.902 56 L HA 0.633 4.975 4.340 0.003 0.000 0.261 56 L C -1.464 175.403 176.870 -0.006 0.000 0.928 56 L CA -0.337 54.523 54.840 0.033 0.000 1.024 56 L CB 1.231 43.324 42.059 0.056 0.000 1.629 56 L HN 0.179 nan 8.230 nan 0.000 0.478 57 A N 3.134 125.947 122.820 -0.011 0.000 2.398 57 A HA 1.052 5.374 4.320 0.003 0.000 0.301 57 A C -0.232 177.333 177.584 -0.033 0.000 1.041 57 A CA 0.143 52.166 52.037 -0.024 0.000 0.711 57 A CB 1.599 20.588 19.000 -0.019 0.000 1.240 57 A HN 1.716 nan 8.150 nan 0.000 0.420 58 G N -0.175 108.599 108.800 -0.044 0.000 2.325 58 G HA2 0.497 4.459 3.960 0.003 0.000 0.297 58 G HA3 0.497 4.459 3.960 0.003 0.000 0.297 58 G C -1.025 173.829 174.900 -0.076 0.000 1.448 58 G CA -0.347 44.721 45.100 -0.054 0.000 0.838 58 G HN 0.805 nan 8.290 nan 0.000 0.579 59 T N 1.147 115.644 114.554 -0.096 0.000 2.801 59 T HA 0.677 5.029 4.350 0.003 0.000 0.306 59 T C 0.477 175.001 174.700 -0.292 0.000 1.020 59 T CA 0.496 62.496 62.100 -0.167 0.000 0.948 59 T CB 0.956 69.743 68.868 -0.134 0.000 0.962 59 T HN 1.197 nan 8.240 nan 0.000 0.465 60 A N 3.106 125.746 122.820 -0.300 0.000 2.295 60 A HA 0.654 4.976 4.320 0.003 0.000 0.318 60 A C -0.413 176.893 177.584 -0.463 0.000 1.134 60 A CA -0.719 51.144 52.037 -0.290 0.000 0.827 60 A CB 0.581 19.501 19.000 -0.133 0.000 1.136 60 A HN 0.842 nan 8.150 nan 0.000 0.493 61 H N 2.075 121.140 119.070 -0.007 0.000 2.791 61 H HA 0.311 4.869 4.556 0.003 0.000 0.272 61 H C -2.506 172.823 175.328 0.002 0.000 1.188 61 H CA -1.636 54.410 56.048 -0.003 0.000 1.436 61 H CB 0.510 30.271 29.762 -0.003 0.000 1.467 61 H HN 0.474 nan 8.280 nan 0.000 0.500 62 P HA 0.018 nan 4.420 nan 0.000 0.270 62 P C 0.656 178.004 177.300 0.080 0.000 1.223 62 P CA -0.216 62.925 63.100 0.069 0.000 0.785 62 P CB 1.547 33.272 31.700 0.042 0.000 0.923 63 D N -0.303 120.138 120.400 0.068 0.000 2.249 63 D HA 0.089 4.731 4.640 0.003 0.000 0.205 63 D C 0.332 176.661 176.300 0.047 0.000 0.962 63 D CA 1.086 55.119 54.000 0.054 0.000 0.860 63 D CB 0.042 40.873 40.800 0.052 0.000 0.955 63 D HN 0.104 nan 8.370 nan 0.000 0.505 64 L N 0.045 121.298 121.223 0.051 0.000 2.505 64 L HA 0.360 4.702 4.340 0.003 0.000 0.259 64 L C -2.172 174.726 176.870 0.046 0.000 0.952 64 L CA -0.535 54.332 54.840 0.045 0.000 0.840 64 L CB 2.177 44.263 42.059 0.044 0.000 1.358 64 L HN -0.293 nan 8.230 nan 0.000 0.409 65 L N 3.713 124.957 121.223 0.035 0.000 2.376 65 L HA 0.741 5.083 4.340 0.003 0.000 0.275 65 L C -0.542 176.345 176.870 0.029 0.000 0.987 65 L CA -0.058 54.796 54.840 0.022 0.000 0.828 65 L CB 1.601 43.661 42.059 0.000 0.000 1.249 65 L HN 0.866 nan 8.230 nan 0.000 0.409 66 T N 0.192 114.777 114.554 0.051 0.000 2.821 66 T HA 0.347 4.699 4.350 0.003 0.000 0.306 66 T C 0.385 175.127 174.700 0.071 0.000 1.313 66 T CA 0.045 62.187 62.100 0.069 0.000 1.012 66 T CB 1.670 70.604 68.868 0.110 0.000 1.298 66 T HN 0.574 nan 8.240 nan 0.000 0.502 67 S N 0.981 116.720 115.700 0.065 0.000 2.568 67 S HA 0.269 4.741 4.470 0.003 0.000 0.232 67 S C -0.008 174.813 174.600 0.369 0.000 0.975 67 S CA -0.432 57.785 58.200 0.027 0.000 0.949 67 S CB 0.065 63.230 63.200 -0.059 0.000 0.829 67 S HN 0.658 nan 8.310 nan 0.000 0.479 68 D N 1.585 122.187 120.400 0.336 0.000 2.412 68 D HA 0.297 4.939 4.640 0.003 0.000 0.224 68 D C 0.829 177.168 176.300 0.065 0.000 1.093 68 D CA -0.395 53.718 54.000 0.188 0.000 0.850 68 D CB 0.911 41.743 40.800 0.054 0.000 1.046 68 D HN 0.209 nan 8.370 nan 0.000 0.507 69 I N 3.326 123.791 120.570 -0.175 0.000 2.208 69 I HA -0.194 3.978 4.170 0.003 0.000 0.245 69 I C 2.079 177.843 176.117 -0.588 0.000 1.097 69 I CA 1.512 62.407 61.300 -0.673 0.000 1.363 69 I CB 0.152 37.588 38.000 -0.939 0.000 1.051 69 I HN 0.532 nan 8.210 nan 0.000 0.413 70 G N 0.468 108.768 108.800 -0.833 0.000 2.422 70 G HA2 -0.228 3.734 3.960 0.003 0.000 0.218 70 G HA3 -0.228 3.734 3.960 0.003 0.000 0.218 70 G C 1.666 176.227 174.900 -0.565 0.000 1.146 70 G CA 0.546 44.828 45.100 -1.363 0.000 0.769 70 G HN 0.384 nan 8.290 nan 0.000 0.547 71 L N 0.387 121.419 121.223 -0.317 0.000 2.083 71 L HA -0.073 4.269 4.340 0.003 0.000 0.209 71 L C 3.327 180.145 176.870 -0.087 0.000 1.083 71 L CA 1.080 55.840 54.840 -0.133 0.000 0.752 71 L CB -0.264 41.762 42.059 -0.054 0.000 0.899 71 L HN 0.353 nan 8.230 nan 0.000 0.433 72 A N -1.150 121.616 122.820 -0.090 0.000 1.970 72 A HA -0.070 4.252 4.320 0.003 0.000 0.216 72 A C 2.177 179.730 177.584 -0.052 0.000 1.170 72 A CA 1.149 53.171 52.037 -0.026 0.000 0.645 72 A CB -0.294 18.730 19.000 0.040 0.000 0.816 72 A HN 0.218 nan 8.150 nan 0.000 0.447 73 V N 0.904 120.745 119.914 -0.121 0.000 2.685 73 V HA -0.164 3.958 4.120 0.003 0.000 0.244 73 V C 2.460 178.543 176.094 -0.018 0.000 1.054 73 V CA 1.763 64.022 62.300 -0.069 0.000 1.076 73 V CB -0.441 31.329 31.823 -0.089 0.000 0.725 73 V HN 0.823 nan 8.190 nan 0.000 0.467 74 K N 0.397 120.781 120.400 -0.027 0.000 2.127 74 K HA -0.264 4.058 4.320 0.003 0.000 0.208 74 K C 1.111 177.727 176.600 0.028 0.000 1.047 74 K CA 2.395 58.706 56.287 0.039 0.000 0.927 74 K CB -0.316 32.213 32.500 0.048 0.000 0.716 74 K HN 0.400 nan 8.250 nan 0.000 0.450 75 D N 0.582 120.987 120.400 0.008 0.000 2.395 75 D HA 0.178 4.820 4.640 0.003 0.000 0.213 75 D C -0.089 176.211 176.300 0.001 0.000 1.110 75 D CA 0.094 54.100 54.000 0.009 0.000 0.835 75 D CB 0.758 41.564 40.800 0.010 0.000 0.965 75 D HN 0.390 nan 8.370 nan 0.000 0.505 76 A N 0.849 123.666 122.820 -0.005 0.000 2.386 76 A HA 0.110 4.432 4.320 0.003 0.000 0.248 76 A C 0.914 178.467 177.584 -0.053 0.000 1.082 76 A CA -0.061 51.959 52.037 -0.028 0.000 0.789 76 A CB 0.837 19.823 19.000 -0.022 0.000 1.025 76 A HN -0.118 nan 8.150 nan 0.000 0.490 77 D N 0.009 120.339 120.400 -0.118 0.000 2.259 77 D HA 0.114 4.756 4.640 0.003 0.000 0.216 77 D C 0.107 176.300 176.300 -0.177 0.000 0.961 77 D CA 1.312 55.232 54.000 -0.134 0.000 0.878 77 D CB 0.223 40.911 40.800 -0.187 0.000 1.009 77 D HN 0.240 nan 8.370 nan 0.000 0.490 78 V N 1.558 121.282 119.914 -0.316 0.000 2.656 78 V HA 0.400 4.522 4.120 0.003 0.000 0.307 78 V C -0.246 175.760 176.094 -0.147 0.000 1.051 78 V CA -0.702 61.427 62.300 -0.285 0.000 0.893 78 V CB 2.666 34.150 31.823 -0.564 0.000 0.999 78 V HN -0.080 nan 8.190 nan 0.000 0.426 79 I N 5.350 125.881 120.570 -0.065 0.000 2.382 79 I HA 0.443 4.615 4.170 0.003 0.000 0.286 79 I C -0.800 175.290 176.117 -0.044 0.000 1.002 79 I CA -0.323 60.960 61.300 -0.029 0.000 1.135 79 I CB 1.502 39.485 38.000 -0.029 0.000 1.288 79 I HN 0.340 nan 8.210 nan 0.000 0.448 80 L N 7.185 128.395 121.223 -0.022 0.000 2.272 80 L HA 0.552 4.894 4.340 0.003 0.000 0.289 80 L C -0.300 176.506 176.870 -0.105 0.000 1.032 80 L CA -0.471 54.301 54.840 -0.113 0.000 0.810 80 L CB 1.297 43.226 42.059 -0.216 0.000 1.205 80 L HN 0.453 nan 8.230 nan 0.000 0.422 81 I N 4.343 124.839 120.570 -0.123 0.000 2.321 81 I HA 0.257 4.430 4.170 0.003 0.000 0.291 81 I C -0.303 175.825 176.117 0.018 0.000 0.998 81 I CA -0.568 60.713 61.300 -0.033 0.000 1.227 81 I CB 1.722 39.670 38.000 -0.085 0.000 1.368 81 I HN 0.290 nan 8.210 nan 0.000 0.466 82 V N 7.506 127.479 119.914 0.099 0.000 2.320 82 V HA 0.265 4.387 4.120 0.003 0.000 0.257 82 V C 0.021 176.248 176.094 0.222 0.000 0.996 82 V CA -0.497 61.892 62.300 0.148 0.000 0.928 82 V CB 0.693 32.581 31.823 0.107 0.000 1.169 82 V HN 0.590 nan 8.190 nan 0.000 0.475 83 V N 0.585 120.666 119.914 0.279 0.000 3.158 83 V HA 0.830 4.952 4.120 0.003 0.000 0.311 83 V C -2.942 173.294 176.094 0.235 0.000 1.181 83 V CA -2.877 59.593 62.300 0.283 0.000 1.054 83 V CB 2.309 34.338 31.823 0.343 0.000 1.085 83 V HN 0.328 nan 8.190 nan 0.000 0.446 84 P HA 0.372 nan 4.420 nan 0.000 0.276 84 P C 0.741 177.923 177.300 -0.196 0.000 1.230 84 P CA 0.441 63.578 63.100 0.061 0.000 0.776 84 P CB 1.279 33.030 31.700 0.085 0.000 0.888 85 A N 4.576 127.177 122.820 -0.365 0.000 1.997 85 A HA -0.231 4.091 4.320 0.003 0.000 0.221 85 A C 1.758 179.040 177.584 -0.502 0.000 1.172 85 A CA 1.967 53.520 52.037 -0.808 0.000 0.645 85 A CB -1.474 17.367 19.000 -0.266 0.000 0.813 85 A HN 0.740 nan 8.150 nan 0.000 0.454 86 I N -4.557 115.822 120.570 -0.319 0.000 2.850 86 I HA -0.164 4.008 4.170 0.003 0.000 0.266 86 I C 1.672 177.608 176.117 -0.301 0.000 1.257 86 I CA 1.477 62.611 61.300 -0.276 0.000 1.465 86 I CB -0.594 37.225 38.000 -0.303 0.000 1.091 86 I HN 0.226 nan 8.210 nan 0.000 0.467 87 H N 0.043 119.105 119.070 -0.014 0.000 2.551 87 H HA 0.169 4.727 4.556 0.003 0.000 0.271 87 H C 1.649 177.101 175.328 0.206 0.000 0.984 87 H CA 0.365 56.471 56.048 0.097 0.000 1.164 87 H CB -0.379 29.460 29.762 0.128 0.000 1.437 87 H HN 0.600 nan 8.280 nan 0.000 0.550 88 H N 0.438 119.663 119.070 0.258 0.000 2.319 88 H HA -0.122 4.436 4.556 0.003 0.000 0.299 88 H C 2.295 177.763 175.328 0.234 0.000 1.092 88 H CA 0.998 57.233 56.048 0.312 0.000 1.302 88 H CB 0.411 30.362 29.762 0.316 0.000 1.373 88 H HN 0.333 nan 8.280 nan 0.000 0.497 89 A N 0.519 123.496 122.820 0.262 0.000 1.865 89 A HA -0.235 4.087 4.320 0.003 0.000 0.217 89 A C 2.538 180.148 177.584 0.042 0.000 1.191 89 A CA 2.010 54.100 52.037 0.089 0.000 0.623 89 A CB -0.881 18.165 19.000 0.077 0.000 0.826 89 A HN 0.326 nan 8.150 nan 0.000 0.444 90 S N -0.474 115.297 115.700 0.119 0.000 2.370 90 S HA -0.136 4.336 4.470 0.003 0.000 0.226 90 S C 1.805 176.452 174.600 0.079 0.000 1.033 90 S CA 1.576 59.839 58.200 0.103 0.000 1.011 90 S CB -0.496 62.803 63.200 0.165 0.000 0.852 90 S HN 0.520 nan 8.310 nan 0.000 0.457 91 I N 1.211 121.867 120.570 0.144 0.000 2.315 91 I HA -0.173 3.999 4.170 0.003 0.000 0.248 91 I C 2.591 178.713 176.117 0.008 0.000 1.117 91 I CA 0.957 62.326 61.300 0.115 0.000 1.404 91 I CB -0.415 37.734 38.000 0.249 0.000 1.071 91 I HN 0.261 nan 8.210 nan 0.000 0.419 92 A N 0.782 123.479 122.820 -0.204 0.000 1.902 92 A HA -0.157 4.165 4.320 0.003 0.000 0.217 92 A C 2.537 179.937 177.584 -0.306 0.000 1.181 92 A CA 1.819 53.447 52.037 -0.681 0.000 0.623 92 A CB -0.771 17.361 19.000 -1.446 0.000 0.818 92 A HN 0.420 nan 8.150 nan 0.000 0.443 93 A N 0.011 122.716 122.820 -0.192 0.000 1.930 93 A HA -0.168 4.154 4.320 0.003 0.000 0.217 93 A C 1.918 179.461 177.584 -0.068 0.000 1.175 93 A CA 1.636 53.604 52.037 -0.115 0.000 0.627 93 A CB -0.547 18.411 19.000 -0.070 0.000 0.815 93 A HN 0.534 nan 8.150 nan 0.000 0.443 94 N N 0.077 118.754 118.700 -0.038 0.000 2.331 94 N HA -0.061 4.681 4.740 0.003 0.000 0.180 94 N C 1.521 177.072 175.510 0.068 0.000 1.019 94 N CA 1.611 54.665 53.050 0.007 0.000 0.881 94 N CB -0.185 38.298 38.487 -0.006 0.000 0.972 94 N HN 0.802 nan 8.380 nan 0.000 0.435 95 I N -3.336 117.259 120.570 0.042 0.000 3.956 95 I HA 0.369 4.541 4.170 0.003 0.000 0.333 95 I C 1.857 178.016 176.117 0.071 0.000 1.302 95 I CA -0.117 61.279 61.300 0.159 0.000 1.122 95 I CB 0.114 38.170 38.000 0.093 0.000 1.013 95 I HN -0.223 nan 8.210 nan 0.000 0.405 96 A N 1.791 124.582 122.820 -0.049 0.000 1.903 96 A HA -0.209 4.113 4.320 0.003 0.000 0.219 96 A C 2.410 179.892 177.584 -0.170 0.000 1.191 96 A CA 2.550 54.527 52.037 -0.099 0.000 0.638 96 A CB -1.030 17.899 19.000 -0.118 0.000 0.823 96 A HN 0.533 nan 8.150 nan 0.000 0.451 97 S N -1.564 113.930 115.700 -0.344 0.000 2.507 97 S HA -0.057 4.415 4.470 0.003 0.000 0.235 97 S C 1.161 175.386 174.600 -0.625 0.000 0.988 97 S CA 1.202 59.088 58.200 -0.524 0.000 0.944 97 S CB -0.408 62.362 63.200 -0.717 0.000 0.762 97 S HN 0.731 nan 8.310 nan 0.000 0.526 98 Y N 0.909 121.189 120.300 -0.034 0.000 2.444 98 Y HA 0.414 4.966 4.550 0.003 0.000 0.249 98 Y C 0.804 176.692 175.900 -0.020 0.000 1.134 98 Y CA -1.276 56.807 58.100 -0.029 0.000 1.261 98 Y CB -0.428 38.007 38.460 -0.042 0.000 1.143 98 Y HN 0.240 nan 8.280 nan 0.000 0.523 99 I N -0.609 120.004 120.570 0.071 0.000 2.764 99 I HA 0.605 4.777 4.170 0.003 0.000 0.294 99 I C 0.279 176.413 176.117 0.029 0.000 1.045 99 I CA -0.579 60.758 61.300 0.061 0.000 1.340 99 I CB 1.391 39.430 38.000 0.065 0.000 1.436 99 I HN -0.036 nan 8.210 nan 0.000 0.567 100 S N 1.845 117.563 115.700 0.030 0.000 2.595 100 S HA 0.377 4.850 4.470 0.003 0.000 0.281 100 S C -0.655 173.951 174.600 0.010 0.000 1.117 100 S CA -0.945 57.264 58.200 0.015 0.000 0.873 100 S CB 1.584 64.796 63.200 0.020 0.000 1.108 100 S HN 0.856 nan 8.310 nan 0.000 0.477 101 E N -0.009 120.188 120.200 -0.005 0.000 2.452 101 E HA 0.329 4.681 4.350 0.003 0.000 0.261 101 E C 1.222 177.815 176.600 -0.012 0.000 0.987 101 E CA 1.550 57.937 56.400 -0.022 0.000 0.926 101 E CB 0.149 29.830 29.700 -0.032 0.000 0.934 101 E HN 1.333 nan 8.360 nan 0.000 0.452 102 G N 3.613 112.396 108.800 -0.027 0.000 2.238 102 G HA2 -0.251 3.711 3.960 0.003 0.000 0.217 102 G HA3 -0.251 3.711 3.960 0.003 0.000 0.217 102 G C 0.234 175.210 174.900 0.127 0.000 0.996 102 G CA 0.139 45.247 45.100 0.013 0.000 0.632 102 G HN 0.559 nan 8.290 nan 0.000 0.503 103 Q N -0.295 119.561 119.800 0.093 0.000 2.312 103 Q HA 0.652 4.994 4.340 0.003 0.000 0.236 103 Q C -0.511 175.598 176.000 0.181 0.000 0.965 103 Q CA -0.501 55.371 55.803 0.115 0.000 0.894 103 Q CB 1.821 30.595 28.738 0.059 0.000 1.225 103 Q HN 0.379 nan 8.270 nan 0.000 0.478 104 L N 2.582 123.901 121.223 0.161 0.000 2.325 104 L HA 0.498 4.840 4.340 0.003 0.000 0.281 104 L C -1.431 175.463 176.870 0.039 0.000 1.004 104 L CA -0.083 54.859 54.840 0.171 0.000 0.823 104 L CB 1.123 43.247 42.059 0.108 0.000 1.236 104 L HN 0.509 nan 8.230 nan 0.000 0.415 105 I N 6.297 126.879 120.570 0.020 0.000 2.377 105 I HA 0.455 4.627 4.170 0.003 0.000 0.293 105 I C -0.566 175.485 176.117 -0.111 0.000 0.987 105 I CA -0.435 60.815 61.300 -0.085 0.000 1.185 105 I CB 1.578 39.487 38.000 -0.152 0.000 1.341 105 I HN 0.492 nan 8.210 nan 0.000 0.455 106 I N 6.860 127.347 120.570 -0.138 0.000 2.466 106 I HA 0.364 4.536 4.170 0.003 0.000 0.289 106 I C -0.642 175.370 176.117 -0.175 0.000 1.026 106 I CA -0.628 60.611 61.300 -0.102 0.000 1.078 106 I CB 1.868 39.837 38.000 -0.052 0.000 1.249 106 I HN 0.303 nan 8.210 nan 0.000 0.429 107 L N 6.354 127.460 121.223 -0.196 0.000 2.265 107 L HA 0.426 4.768 4.340 0.003 0.000 0.288 107 L C -0.137 176.723 176.870 -0.017 0.000 1.058 107 L CA -0.317 54.386 54.840 -0.227 0.000 0.809 107 L CB 0.355 42.176 42.059 -0.396 0.000 1.179 107 L HN 0.571 nan 8.230 nan 0.000 0.429 108 N N 5.235 123.964 118.700 0.048 0.000 2.696 108 N HA 0.382 5.124 4.740 0.003 0.000 0.246 108 N C -2.612 173.033 175.510 0.225 0.000 1.057 108 N CA -0.888 52.257 53.050 0.158 0.000 0.867 108 N CB 2.186 40.738 38.487 0.109 0.000 1.141 108 N HN 0.378 nan 8.380 nan 0.000 0.517 109 P HA 0.341 nan 4.420 nan 0.000 0.317 109 P C 0.652 178.090 177.300 0.230 0.000 1.301 109 P CA -0.226 62.997 63.100 0.205 0.000 0.799 109 P CB 1.430 33.244 31.700 0.191 0.000 1.344 110 G N -1.786 107.114 108.800 0.167 0.000 2.939 110 G HA2 0.358 4.320 3.960 0.003 0.000 0.210 110 G HA3 0.358 4.320 3.960 0.003 0.000 0.210 110 G C 0.673 175.700 174.900 0.212 0.000 1.160 110 G CA 0.837 46.046 45.100 0.183 0.000 0.770 110 G HN 0.876 nan 8.290 nan 0.000 0.543 111 A N -0.564 122.345 122.820 0.148 0.000 5.949 111 A HA -0.164 4.158 4.320 0.003 0.000 0.275 111 A C 0.562 178.180 177.584 0.057 0.000 2.055 111 A CA 1.189 53.277 52.037 0.084 0.000 0.713 111 A CB -1.716 17.331 19.000 0.077 0.000 1.146 111 A HN 0.728 nan 8.150 nan 0.000 0.370 112 T N 0.667 115.244 114.554 0.038 0.000 2.738 112 T HA 0.596 4.948 4.350 0.003 0.000 0.298 112 T C 1.123 175.846 174.700 0.038 0.000 0.962 112 T CA 1.380 63.491 62.100 0.019 0.000 0.972 112 T CB 0.631 69.498 68.868 -0.002 0.000 0.928 112 T HN 2.564 nan 8.240 nan 0.000 0.474 113 G N 2.706 111.524 108.800 0.029 0.000 2.137 113 G HA2 -0.221 3.741 3.960 0.003 0.000 0.237 113 G HA3 -0.221 3.741 3.960 0.003 0.000 0.237 113 G C 1.107 176.057 174.900 0.082 0.000 1.002 113 G CA 0.124 45.245 45.100 0.035 0.000 0.702 113 G HN 0.991 nan 8.290 nan 0.000 0.515 114 G N 0.560 109.425 108.800 0.108 0.000 2.433 114 G HA2 0.176 4.138 3.960 0.003 0.000 0.216 114 G HA3 0.176 4.138 3.960 0.003 0.000 0.216 114 G C 2.024 176.983 174.900 0.099 0.000 1.186 114 G CA 2.561 47.762 45.100 0.168 0.000 0.779 114 G HN 1.593 nan 8.290 nan 0.000 0.543 115 A N 0.374 123.205 122.820 0.019 0.000 1.933 115 A HA 0.087 4.409 4.320 0.003 0.000 0.218 115 A C 2.467 180.095 177.584 0.073 0.000 1.175 115 A CA 1.371 53.415 52.037 0.012 0.000 0.628 115 A CB -0.390 18.575 19.000 -0.059 0.000 0.814 115 A HN 0.362 nan 8.150 nan 0.000 0.444 116 L N -1.008 120.243 121.223 0.048 0.000 2.027 116 L HA -0.185 4.157 4.340 0.003 0.000 0.206 116 L C 2.671 179.583 176.870 0.070 0.000 1.074 116 L CA 1.857 56.722 54.840 0.043 0.000 0.745 116 L CB -0.460 41.609 42.059 0.016 0.000 0.898 116 L HN 0.586 nan 8.230 nan 0.000 0.433 117 E N -0.111 120.146 120.200 0.095 0.000 2.077 117 E HA -0.260 4.092 4.350 0.003 0.000 0.193 117 E C 2.184 178.841 176.600 0.096 0.000 0.989 117 E CA 1.198 57.655 56.400 0.094 0.000 0.800 117 E CB -0.100 29.677 29.700 0.129 0.000 0.746 117 E HN 0.318 nan 8.360 nan 0.000 0.452 118 F N 1.530 121.488 119.950 0.013 0.000 2.069 118 F HA -0.183 4.346 4.527 0.003 0.000 0.298 118 F C 2.669 178.464 175.800 -0.009 0.000 1.113 118 F CA 2.029 60.028 58.000 -0.003 0.000 1.214 118 F CB -0.194 38.780 39.000 -0.042 0.000 0.978 118 F HN -0.079 nan 8.300 nan 0.000 0.474 119 R N 0.520 121.123 120.500 0.172 0.000 2.096 119 R HA -0.278 4.064 4.340 0.003 0.000 0.240 119 R C 2.350 178.655 176.300 0.009 0.000 1.139 119 R CA 2.190 58.340 56.100 0.082 0.000 0.952 119 R CB -0.388 29.948 30.300 0.060 0.000 0.854 119 R HN 0.255 nan 8.270 nan 0.000 0.436 120 K N 0.440 120.842 120.400 0.004 0.000 2.032 120 K HA -0.140 4.182 4.320 0.003 0.000 0.209 120 K C 1.979 178.551 176.600 -0.047 0.000 1.048 120 K CA 1.859 58.136 56.287 -0.016 0.000 0.927 120 K CB -0.178 32.319 32.500 -0.004 0.000 0.712 120 K HN 0.151 nan 8.250 nan 0.000 0.441 121 I N 1.251 121.770 120.570 -0.086 0.000 2.226 121 I HA -0.264 3.908 4.170 0.003 0.000 0.245 121 I C 2.342 178.376 176.117 -0.139 0.000 1.100 121 I CA 1.367 62.591 61.300 -0.127 0.000 1.374 121 I CB -1.029 36.850 38.000 -0.202 0.000 1.057 121 I HN 0.283 nan 8.210 nan 0.000 0.413 122 L N 0.170 121.297 121.223 -0.160 0.000 2.046 122 L HA -0.196 4.146 4.340 0.003 0.000 0.208 122 L C 2.856 179.685 176.870 -0.069 0.000 1.077 122 L CA 1.407 56.177 54.840 -0.117 0.000 0.747 122 L CB -0.513 41.503 42.059 -0.072 0.000 0.896 122 L HN 0.213 nan 8.230 nan 0.000 0.432 123 R N -0.182 120.287 120.500 -0.050 0.000 2.090 123 R HA -0.128 4.214 4.340 0.003 0.000 0.228 123 R C 2.083 178.358 176.300 -0.042 0.000 1.110 123 R CA 0.985 57.063 56.100 -0.038 0.000 0.973 123 R CB -0.132 30.152 30.300 -0.026 0.000 0.869 123 R HN 0.413 nan 8.270 nan 0.000 0.440 124 E N 0.288 120.460 120.200 -0.047 0.000 2.268 124 E HA -0.093 4.259 4.350 0.003 0.000 0.195 124 E C 0.817 177.387 176.600 -0.049 0.000 0.995 124 E CA 0.625 56.999 56.400 -0.043 0.000 0.836 124 E CB 0.083 29.757 29.700 -0.042 0.000 0.763 124 E HN 0.306 nan 8.360 nan 0.000 0.491 125 N N -0.110 118.553 118.700 -0.062 0.000 2.251 125 N HA 0.035 4.777 4.740 0.003 0.000 0.217 125 N C 0.313 175.784 175.510 -0.066 0.000 1.124 125 N CA 0.531 53.541 53.050 -0.067 0.000 0.843 125 N CB 1.368 39.805 38.487 -0.084 0.000 1.024 125 N HN 0.136 nan 8.380 nan 0.000 0.501 126 G N 1.109 109.876 108.800 -0.055 0.000 2.295 126 G HA2 -0.263 3.699 3.960 0.003 0.000 0.287 126 G HA3 -0.263 3.699 3.960 0.003 0.000 0.287 126 G C 0.222 175.090 174.900 -0.054 0.000 1.055 126 G CA 0.442 45.512 45.100 -0.050 0.000 0.922 126 G HN 0.524 nan 8.290 nan 0.000 0.503 127 A N 0.200 122.988 122.820 -0.054 0.000 2.286 127 A HA 0.870 5.192 4.320 0.003 0.000 0.286 127 A C -0.940 176.623 177.584 -0.035 0.000 1.097 127 A CA -1.058 50.950 52.037 -0.049 0.000 0.821 127 A CB 0.652 19.625 19.000 -0.045 0.000 1.076 127 A HN 0.299 nan 8.150 nan 0.000 0.490 128 P HA 0.156 nan 4.420 nan 0.000 0.272 128 P C -0.578 176.709 177.300 -0.021 0.000 1.230 128 P CA -0.240 62.845 63.100 -0.026 0.000 0.788 128 P CB 0.398 32.084 31.700 -0.022 0.000 0.949 129 E N 0.343 120.526 120.200 -0.029 0.000 2.316 129 E HA 0.270 4.622 4.350 0.003 0.000 0.275 129 E C 0.065 176.645 176.600 -0.034 0.000 1.029 129 E CA -0.172 56.210 56.400 -0.030 0.000 0.871 129 E CB 0.826 30.500 29.700 -0.043 0.000 1.022 129 E HN 0.251 nan 8.360 nan 0.000 0.418 130 V N -0.069 119.836 119.914 -0.015 0.000 3.160 130 V HA 0.580 4.702 4.120 0.003 0.000 0.310 130 V C 0.070 176.160 176.094 -0.007 0.000 1.181 130 V CA -1.059 61.234 62.300 -0.012 0.000 1.047 130 V CB 1.895 33.739 31.823 0.034 0.000 1.068 130 V HN 0.470 nan 8.190 nan 0.000 0.441 131 T N 2.805 117.363 114.554 0.008 0.000 2.780 131 T HA 0.689 5.041 4.350 0.003 0.000 0.294 131 T C -0.238 174.507 174.700 0.074 0.000 0.949 131 T CA 0.195 62.324 62.100 0.049 0.000 1.074 131 T CB 0.317 69.273 68.868 0.147 0.000 0.910 131 T HN 0.568 nan 8.240 nan 0.000 0.501 132 I N 2.715 123.305 120.570 0.033 0.000 2.410 132 I HA 0.526 4.698 4.170 0.003 0.000 0.286 132 I C 0.765 176.847 176.117 -0.059 0.000 1.009 132 I CA -0.730 60.558 61.300 -0.019 0.000 1.111 132 I CB 1.733 39.728 38.000 -0.009 0.000 1.262 132 I HN 0.703 nan 8.210 nan 0.000 0.443 133 G N 4.659 113.426 108.800 -0.055 0.000 2.552 133 G HA2 0.801 4.763 3.960 0.003 0.000 0.324 133 G HA3 0.801 4.763 3.960 0.003 0.000 0.324 133 G C -1.184 173.629 174.900 -0.144 0.000 1.217 133 G CA -0.329 44.677 45.100 -0.155 0.000 0.989 133 G HN 0.706 nan 8.290 nan 0.000 0.490 134 E N -1.703 118.380 120.200 -0.195 0.000 2.392 134 E HA 0.614 4.966 4.350 0.003 0.000 0.279 134 E C -1.135 175.490 176.600 0.041 0.000 0.964 134 E CA -0.979 55.385 56.400 -0.059 0.000 0.777 134 E CB 1.793 31.451 29.700 -0.070 0.000 1.249 134 E HN 0.598 nan 8.360 nan 0.000 0.449 135 T N -1.242 113.408 114.554 0.159 0.000 2.908 135 T HA 0.417 4.769 4.350 0.003 0.000 0.290 135 T C 0.616 175.425 174.700 0.182 0.000 1.034 135 T CA -0.308 61.943 62.100 0.250 0.000 1.010 135 T CB 1.522 70.623 68.868 0.389 0.000 1.068 135 T HN 0.545 nan 8.240 nan 0.000 0.481 136 S N 0.151 115.960 115.700 0.182 0.000 2.548 136 S HA 0.260 4.732 4.470 0.003 0.000 0.215 136 S C 0.920 175.629 174.600 0.182 0.000 0.976 136 S CA -0.122 58.168 58.200 0.150 0.000 0.908 136 S CB -0.414 62.869 63.200 0.138 0.000 0.781 136 S HN 1.056 nan 8.310 nan 0.000 0.519 137 S N 0.704 116.533 115.700 0.214 0.000 2.677 137 S HA 0.752 5.224 4.470 0.003 0.000 0.304 137 S C -0.602 174.108 174.600 0.184 0.000 1.108 137 S CA -0.916 57.421 58.200 0.228 0.000 0.944 137 S CB 0.979 64.301 63.200 0.203 0.000 1.127 137 S HN 0.074 nan 8.310 nan 0.000 0.511 138 M N 2.191 121.891 119.600 0.167 0.000 2.180 138 M HA 0.375 4.857 4.480 0.003 0.000 0.350 138 M C 0.430 176.728 176.300 -0.003 0.000 1.125 138 M CA -1.395 53.998 55.300 0.154 0.000 1.031 138 M CB 1.147 33.867 32.600 0.200 0.000 1.623 138 M HN 0.924 nan 8.290 nan 0.000 0.451 139 L N 5.048 126.192 121.223 -0.131 0.000 2.083 139 L HA 0.046 4.388 4.340 0.003 0.000 0.209 139 L C -0.351 176.125 176.870 -0.657 0.000 1.083 139 L CA 1.896 56.400 54.840 -0.561 0.000 0.752 139 L CB -0.122 41.321 42.059 -1.025 0.000 0.899 139 L HN 0.523 nan 8.230 nan 0.000 0.433 140 F N -1.425 118.422 119.950 -0.172 0.000 2.538 140 F HA 0.492 5.021 4.527 0.004 0.000 0.325 140 F C 0.338 176.107 175.800 -0.052 0.000 1.066 140 F CA -0.886 57.022 58.000 -0.154 0.000 0.946 140 F CB 1.363 40.239 39.000 -0.205 0.000 1.199 140 F HN -0.437 nan 8.300 nan 0.000 0.473 141 T N 1.659 116.311 114.554 0.163 0.000 2.833 141 T HA 0.601 4.953 4.350 0.003 0.000 0.297 141 T C -0.845 173.910 174.700 0.092 0.000 1.015 141 T CA -0.635 61.530 62.100 0.109 0.000 0.963 141 T CB 0.368 69.275 68.868 0.066 0.000 0.955 141 T HN 0.867 nan 8.240 nan 0.000 0.449 142 C N 2.082 121.429 119.300 0.079 0.000 3.320 142 C HA 0.909 5.371 4.460 0.003 0.000 0.335 142 C C -1.426 173.574 174.990 0.018 0.000 1.430 142 C CA -1.214 57.820 59.018 0.028 0.000 1.271 142 C CB 1.498 29.229 27.740 -0.016 0.000 1.609 142 C HN 0.994 nan 8.230 nan 0.000 0.457 143 R N 0.587 121.076 120.500 -0.018 0.000 2.536 143 R HA 0.587 4.929 4.340 0.003 0.000 0.269 143 R C -1.356 174.895 176.300 -0.082 0.000 1.113 143 R CA 0.123 56.204 56.100 -0.032 0.000 0.948 143 R CB 2.125 32.415 30.300 -0.018 0.000 1.237 143 R HN 1.093 nan 8.270 nan 0.000 0.441 144 S N 2.057 117.679 115.700 -0.131 0.000 2.422 144 S HA 0.109 4.581 4.470 0.003 0.000 0.308 144 S C 0.616 175.113 174.600 -0.172 0.000 1.097 144 S CA -0.482 57.573 58.200 -0.241 0.000 1.099 144 S CB 1.488 64.382 63.200 -0.510 0.000 0.976 144 S HN 0.755 nan 8.310 nan 0.000 0.471 145 E N 3.579 123.697 120.200 -0.136 0.000 2.216 145 E HA -0.005 4.347 4.350 0.003 0.000 0.192 145 E C 0.700 177.243 176.600 -0.096 0.000 0.988 145 E CA 0.575 56.919 56.400 -0.093 0.000 0.834 145 E CB 0.269 29.928 29.700 -0.068 0.000 0.772 145 E HN 0.826 nan 8.360 nan 0.000 0.479 146 R N -0.940 119.484 120.500 -0.126 0.000 2.716 146 R HA 0.406 4.748 4.340 0.003 0.000 0.271 146 R C -3.076 173.151 176.300 -0.122 0.000 1.028 146 R CA -1.698 54.345 56.100 -0.096 0.000 0.883 146 R CB 0.714 30.981 30.300 -0.054 0.000 1.250 146 R HN -0.315 nan 8.270 nan 0.000 0.465 147 P HA 0.079 nan 4.420 nan 0.000 0.263 147 P C 0.360 177.737 177.300 0.129 0.000 1.195 147 P CA 1.902 65.061 63.100 0.098 0.000 0.762 147 P CB 0.812 32.557 31.700 0.075 0.000 0.799 148 G N 1.269 110.266 108.800 0.329 0.000 2.179 148 G HA2 -0.169 3.793 3.960 0.003 0.000 0.220 148 G HA3 -0.169 3.793 3.960 0.003 0.000 0.220 148 G C -0.110 174.847 174.900 0.095 0.000 0.990 148 G CA -0.325 44.877 45.100 0.169 0.000 0.646 148 G HN 0.629 nan 8.290 nan 0.000 0.517 149 Q N -0.066 119.736 119.800 0.003 0.000 2.389 149 Q HA 0.710 5.052 4.340 0.003 0.000 0.277 149 Q C -1.772 174.119 176.000 -0.181 0.000 1.082 149 Q CA -0.646 55.118 55.803 -0.065 0.000 0.810 149 Q CB 2.519 31.212 28.738 -0.075 0.000 1.374 149 Q HN 0.805 nan 8.270 nan 0.000 0.422 150 V N 2.322 122.174 119.914 -0.104 0.000 2.817 150 V HA 0.520 4.642 4.120 0.003 0.000 0.303 150 V C -1.355 174.690 176.094 -0.083 0.000 1.151 150 V CA -0.163 62.063 62.300 -0.122 0.000 0.929 150 V CB 2.499 34.272 31.823 -0.083 0.000 1.030 150 V HN 0.848 nan 8.190 nan 0.000 0.427 151 T N 6.108 120.618 114.554 -0.074 0.000 2.767 151 T HA 0.550 4.902 4.350 0.003 0.000 0.288 151 T C -0.422 174.252 174.700 -0.043 0.000 0.963 151 T CA -0.261 61.809 62.100 -0.050 0.000 1.019 151 T CB 1.288 70.134 68.868 -0.036 0.000 0.923 151 T HN 0.550 nan 8.240 nan 0.000 0.468 152 V N 5.104 124.995 119.914 -0.038 0.000 2.313 152 V HA 0.221 4.343 4.120 0.003 0.000 0.278 152 V C 1.075 177.174 176.094 0.009 0.000 1.017 152 V CA -0.663 61.626 62.300 -0.019 0.000 0.823 152 V CB 0.548 32.345 31.823 -0.043 0.000 1.010 152 V HN 0.885 nan 8.190 nan 0.000 0.443 153 N N 3.184 121.896 118.700 0.020 0.000 2.135 153 N HA 0.134 4.876 4.740 0.003 0.000 0.186 153 N C 0.578 176.098 175.510 0.016 0.000 1.027 153 N CA 1.120 54.179 53.050 0.015 0.000 0.849 153 N CB 0.296 38.792 38.487 0.016 0.000 1.002 153 N HN 0.713 nan 8.380 nan 0.000 0.425 154 A N 0.222 123.062 122.820 0.033 0.000 2.586 154 A HA 0.669 4.991 4.320 0.003 0.000 0.290 154 A C -1.801 175.802 177.584 0.032 0.000 1.086 154 A CA -0.619 51.428 52.037 0.017 0.000 0.665 154 A CB 1.208 20.194 19.000 -0.023 0.000 1.279 154 A HN 0.018 nan 8.150 nan 0.000 0.423 155 I N 1.356 121.899 120.570 -0.045 0.000 2.478 155 I HA 0.276 4.448 4.170 0.003 0.000 0.287 155 I C -0.064 175.912 176.117 -0.235 0.000 1.042 155 I CA -0.783 60.404 61.300 -0.189 0.000 1.067 155 I CB 1.964 39.863 38.000 -0.168 0.000 1.233 155 I HN 0.565 nan 8.210 nan 0.000 0.431 156 K N 3.282 123.497 120.400 -0.307 0.000 2.485 156 K HA 0.049 4.371 4.320 0.003 0.000 0.277 156 K C 1.112 177.552 176.600 -0.266 0.000 0.990 156 K CA 0.226 56.352 56.287 -0.268 0.000 0.994 156 K CB 1.188 33.517 32.500 -0.284 0.000 0.906 156 K HN 0.930 nan 8.250 nan 0.000 0.488 157 G N 1.007 109.684 108.800 -0.205 0.000 2.551 157 G HA2 0.123 4.086 3.960 0.003 0.000 0.216 157 G HA3 0.123 4.086 3.960 0.003 0.000 0.216 157 G C 0.002 174.798 174.900 -0.174 0.000 1.137 157 G CA 0.431 45.427 45.100 -0.172 0.000 0.798 157 G HN 0.634 nan 8.290 nan 0.000 0.536 158 A N -0.053 122.655 122.820 -0.187 0.000 2.488 158 A HA 0.788 5.110 4.320 0.003 0.000 0.298 158 A C -0.977 176.509 177.584 -0.163 0.000 1.044 158 A CA -0.526 51.418 52.037 -0.155 0.000 0.693 158 A CB 1.384 20.321 19.000 -0.106 0.000 1.272 158 A HN 0.051 nan 8.150 nan 0.000 0.402 159 M N 2.196 121.707 119.600 -0.148 0.000 2.267 159 M HA 0.272 4.754 4.480 0.003 0.000 0.289 159 M C -1.502 174.851 176.300 0.089 0.000 1.043 159 M CA -0.708 54.541 55.300 -0.085 0.000 0.928 159 M CB 2.118 34.558 32.600 -0.267 0.000 1.613 159 M HN 0.736 nan 8.290 nan 0.000 0.450 160 D N 2.356 122.839 120.400 0.137 0.000 2.414 160 D HA 0.388 5.030 4.640 0.003 0.000 0.242 160 D C -1.230 175.262 176.300 0.321 0.000 1.129 160 D CA 0.796 54.905 54.000 0.181 0.000 0.885 160 D CB 0.820 41.715 40.800 0.159 0.000 1.198 160 D HN 0.353 nan 8.370 nan 0.000 0.437 161 F N 0.775 120.795 119.950 0.118 0.000 2.596 161 F HA 0.598 5.127 4.527 0.004 0.000 0.311 161 F C -1.599 174.223 175.800 0.038 0.000 1.116 161 F CA -0.702 57.366 58.000 0.113 0.000 0.957 161 F CB 1.334 40.423 39.000 0.147 0.000 1.250 161 F HN 0.361 nan 8.300 nan 0.000 0.444 162 A N 3.445 125.716 122.820 -0.914 0.000 2.539 162 A HA 0.877 5.199 4.320 0.003 0.000 0.296 162 A C -1.228 175.824 177.584 -0.886 0.000 1.073 162 A CA -0.199 51.407 52.037 -0.719 0.000 0.700 162 A CB 0.880 19.710 19.000 -0.284 0.000 1.296 162 A HN 1.626 nan 8.150 nan 0.000 0.405 163 C N -0.385 118.600 119.300 -0.525 0.000 3.285 163 C HA 0.873 5.335 4.460 0.003 0.000 0.320 163 C C -1.018 173.885 174.990 -0.146 0.000 1.411 163 C CA -0.989 57.835 59.018 -0.323 0.000 1.429 163 C CB 0.301 27.919 27.740 -0.204 0.000 1.812 163 C HN 0.826 nan 8.230 nan 0.000 0.454 164 L N 2.510 123.681 121.223 -0.087 0.000 2.298 164 L HA 0.565 4.907 4.340 0.003 0.000 0.284 164 L C -2.202 174.654 176.870 -0.023 0.000 1.013 164 L CA -1.495 53.317 54.840 -0.047 0.000 0.824 164 L CB 2.007 44.046 42.059 -0.033 0.000 1.221 164 L HN 0.567 nan 8.230 nan 0.000 0.418 165 P HA 0.181 nan 4.420 nan 0.000 0.286 165 P C 0.230 177.518 177.300 -0.021 0.000 1.261 165 P CA -0.525 62.557 63.100 -0.029 0.000 0.821 165 P CB 1.950 33.630 31.700 -0.034 0.000 1.013 166 A N 2.925 125.728 122.820 -0.028 0.000 2.032 166 A HA -0.156 4.166 4.320 0.003 0.000 0.221 166 A C 2.112 179.703 177.584 0.011 0.000 1.165 166 A CA 2.174 54.198 52.037 -0.022 0.000 0.645 166 A CB -1.500 17.483 19.000 -0.029 0.000 0.807 166 A HN 0.595 nan 8.150 nan 0.000 0.453 167 A N -0.862 121.966 122.820 0.012 0.000 2.119 167 A HA -0.017 4.305 4.320 0.003 0.000 0.217 167 A C 1.855 179.475 177.584 0.059 0.000 1.153 167 A CA 1.135 53.188 52.037 0.027 0.000 0.692 167 A CB -0.174 18.831 19.000 0.008 0.000 0.799 167 A HN 0.373 nan 8.150 nan 0.000 0.458 168 K N -0.050 120.390 120.400 0.066 0.000 2.458 168 K HA 0.248 4.570 4.320 0.003 0.000 0.194 168 K C 1.827 178.595 176.600 0.280 0.000 1.024 168 K CA 0.596 56.970 56.287 0.144 0.000 1.108 168 K CB -0.056 32.477 32.500 0.056 0.000 0.846 168 K HN 0.437 nan 8.250 nan 0.000 0.518 169 A N 1.334 124.277 122.820 0.206 0.000 1.883 169 A HA -0.139 4.183 4.320 0.003 0.000 0.217 169 A C 2.338 180.093 177.584 0.285 0.000 1.186 169 A CA 2.143 54.349 52.037 0.281 0.000 0.624 169 A CB -0.974 18.134 19.000 0.179 0.000 0.822 169 A HN 0.384 nan 8.150 nan 0.000 0.444 170 G N -1.672 107.253 108.800 0.207 0.000 2.418 170 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 170 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 170 G C 1.405 176.394 174.900 0.149 0.000 1.158 170 G CA 1.129 46.321 45.100 0.153 0.000 0.771 170 G HN 0.744 nan 8.290 nan 0.000 0.545 171 W N 1.879 123.201 121.300 0.035 0.000 2.354 171 W HA 0.041 4.702 4.660 0.003 0.000 0.315 171 W C 2.713 179.237 176.519 0.009 0.000 1.206 171 W CA 2.424 59.780 57.345 0.019 0.000 1.290 171 W CB -0.374 29.097 29.460 0.018 0.000 1.152 171 W HN 0.270 nan 8.180 nan 0.000 0.489 172 A N 0.787 123.695 122.820 0.148 0.000 1.884 172 A HA -0.262 4.060 4.320 0.003 0.000 0.219 172 A C 2.142 179.510 177.584 -0.360 0.000 1.197 172 A CA 2.305 54.257 52.037 -0.143 0.000 0.637 172 A CB -1.289 17.923 19.000 0.354 0.000 0.827 172 A HN 0.451 nan 8.150 nan 0.000 0.450 173 L N -0.986 120.112 121.223 -0.210 0.000 2.291 173 L HA -0.124 4.218 4.340 0.003 0.000 0.214 173 L C 2.610 179.353 176.870 -0.212 0.000 1.120 173 L CA 1.225 55.913 54.840 -0.254 0.000 0.799 173 L CB -0.388 41.585 42.059 -0.143 0.000 0.925 173 L HN 0.589 nan 8.230 nan 0.000 0.446 174 E N -0.185 119.881 120.200 -0.224 0.000 2.106 174 E HA -0.216 4.136 4.350 0.003 0.000 0.192 174 E C 2.077 178.509 176.600 -0.279 0.000 0.984 174 E CA 0.870 57.146 56.400 -0.206 0.000 0.806 174 E CB 0.256 29.851 29.700 -0.175 0.000 0.750 174 E HN 0.446 nan 8.360 nan 0.000 0.458 175 Q N 0.370 119.885 119.800 -0.475 0.000 2.020 175 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 175 Q C 2.380 178.236 176.000 -0.240 0.000 0.982 175 Q CA 1.651 57.179 55.803 -0.458 0.000 0.838 175 Q CB -0.441 27.858 28.738 -0.732 0.000 0.899 175 Q HN 0.579 nan 8.270 nan 0.000 0.423 176 I N -3.685 116.757 120.570 -0.214 0.000 3.860 176 I HA 0.293 4.465 4.170 0.003 0.000 0.319 176 I C 1.776 177.889 176.117 -0.006 0.000 1.279 176 I CA 0.673 61.947 61.300 -0.043 0.000 1.220 176 I CB -0.476 37.478 38.000 -0.077 0.000 1.027 176 I HN -0.028 nan 8.210 nan 0.000 0.428 177 G N 2.378 111.138 108.800 -0.065 0.000 2.505 177 G HA2 -0.350 3.612 3.960 0.003 0.000 0.220 177 G HA3 -0.350 3.612 3.960 0.003 0.000 0.220 177 G C 1.723 176.627 174.900 0.006 0.000 1.145 177 G CA 1.502 46.582 45.100 -0.033 0.000 0.761 177 G HN 0.603 nan 8.290 nan 0.000 0.571 178 S N -0.263 115.442 115.700 0.008 0.000 2.402 178 S HA -0.008 4.464 4.470 0.003 0.000 0.229 178 S C 2.094 176.714 174.600 0.034 0.000 1.021 178 S CA 1.320 59.530 58.200 0.015 0.000 0.974 178 S CB -0.070 63.136 63.200 0.010 0.000 0.800 178 S HN 0.145 nan 8.310 nan 0.000 0.484 179 V N 0.395 120.350 119.914 0.068 0.000 3.085 179 V HA 0.362 4.484 4.120 0.003 0.000 0.245 179 V C 0.690 176.909 176.094 0.207 0.000 1.114 179 V CA 0.690 63.044 62.300 0.091 0.000 1.108 179 V CB -0.185 31.680 31.823 0.069 0.000 0.798 179 V HN 0.401 nan 8.190 nan 0.000 0.471 180 L N 2.025 123.358 121.223 0.183 0.000 2.732 180 L HA 0.313 4.655 4.340 0.003 0.000 0.246 180 L C -1.767 175.181 176.870 0.130 0.000 1.407 180 L CA -0.838 54.125 54.840 0.205 0.000 0.861 180 L CB 1.439 43.710 42.059 0.353 0.000 1.161 180 L HN 0.139 nan 8.230 nan 0.000 0.510 181 P HA -0.090 nan 4.420 nan 0.000 0.239 181 P C 0.782 178.061 177.300 -0.035 0.000 1.184 181 P CA 0.659 63.767 63.100 0.015 0.000 0.760 181 P CB 0.413 32.116 31.700 0.005 0.000 0.884 182 Q N -1.142 118.585 119.800 -0.121 0.000 2.230 182 Q HA -0.056 4.286 4.340 0.003 0.000 0.202 182 Q C 0.307 176.156 176.000 -0.252 0.000 0.963 182 Q CA 0.792 56.446 55.803 -0.247 0.000 0.866 182 Q CB -0.865 27.622 28.738 -0.419 0.000 0.931 182 Q HN 0.334 nan 8.270 nan 0.000 0.452 183 Y N 0.013 120.260 120.300 -0.089 0.000 2.544 183 Y HA 0.217 4.769 4.550 0.003 0.000 0.330 183 Y C -0.084 175.798 175.900 -0.031 0.000 1.136 183 Y CA -0.453 57.605 58.100 -0.070 0.000 1.417 183 Y CB 0.525 38.853 38.460 -0.219 0.000 1.229 183 Y HN -0.247 nan 8.280 nan 0.000 0.532 184 V N 3.420 123.457 119.914 0.206 0.000 2.531 184 V HA 0.616 4.738 4.120 0.003 0.000 0.301 184 V C -0.119 176.108 176.094 0.220 0.000 1.034 184 V CA -1.500 60.888 62.300 0.147 0.000 0.865 184 V CB 1.546 33.407 31.823 0.063 0.000 0.995 184 V HN 0.900 nan 8.190 nan 0.000 0.424 185 A N 4.683 127.630 122.820 0.212 0.000 2.488 185 A HA 0.641 4.963 4.320 0.003 0.000 0.249 185 A C 0.128 177.738 177.584 0.043 0.000 1.083 185 A CA 0.024 52.186 52.037 0.208 0.000 0.768 185 A CB 0.396 19.511 19.000 0.192 0.000 1.017 185 A HN 1.357 nan 8.150 nan 0.000 0.496 186 V N 0.446 120.335 119.914 -0.043 0.000 3.229 186 V HA 0.587 4.709 4.120 0.003 0.000 0.310 186 V C 0.918 176.931 176.094 -0.135 0.000 1.206 186 V CA -0.415 61.770 62.300 -0.193 0.000 1.051 186 V CB 0.780 32.326 31.823 -0.462 0.000 1.183 186 V HN 0.799 nan 8.190 nan 0.000 0.466 187 E N 1.773 121.887 120.200 -0.144 0.000 2.023 187 E HA -0.032 4.320 4.350 0.003 0.000 0.196 187 E C 0.407 176.982 176.600 -0.040 0.000 1.003 187 E CA 2.298 58.669 56.400 -0.048 0.000 0.809 187 E CB -0.527 29.177 29.700 0.006 0.000 0.755 187 E HN 1.017 nan 8.360 nan 0.000 0.449 188 N N -2.813 115.866 118.700 -0.036 0.000 3.106 188 N HA 0.123 4.865 4.740 0.003 0.000 0.253 188 N C 0.386 175.861 175.510 -0.058 0.000 1.506 188 N CA -0.076 52.941 53.050 -0.056 0.000 0.876 188 N CB 0.992 39.454 38.487 -0.041 0.000 1.452 188 N HN -0.085 nan 8.380 nan 0.000 0.542 189 V N -1.797 118.063 119.914 -0.090 0.000 2.913 189 V HA 0.022 4.144 4.120 0.003 0.000 0.260 189 V C 1.574 177.625 176.094 -0.071 0.000 1.098 189 V CA 1.111 63.358 62.300 -0.089 0.000 1.121 189 V CB -1.133 30.629 31.823 -0.102 0.000 0.714 189 V HN 0.589 nan 8.190 nan 0.000 0.487 190 L N -0.047 121.117 121.223 -0.099 0.000 2.093 190 L HA -0.126 4.216 4.340 0.003 0.000 0.208 190 L C 2.693 179.523 176.870 -0.066 0.000 1.085 190 L CA 2.270 57.009 54.840 -0.169 0.000 0.755 190 L CB -0.764 41.116 42.059 -0.298 0.000 0.904 190 L HN 0.465 nan 8.230 nan 0.000 0.435 191 H N -0.111 118.909 119.070 -0.083 0.000 2.293 191 H HA -0.181 4.376 4.556 0.003 0.000 0.300 191 H C 2.380 177.694 175.328 -0.023 0.000 1.082 191 H CA 2.385 58.412 56.048 -0.034 0.000 1.308 191 H CB 0.163 29.916 29.762 -0.016 0.000 1.375 191 H HN 0.360 nan 8.280 nan 0.000 0.495 192 T N -2.438 112.224 114.554 0.180 0.000 2.737 192 T HA -0.121 4.231 4.350 0.003 0.000 0.265 192 T C 2.306 177.030 174.700 0.040 0.000 1.038 192 T CA 1.300 63.474 62.100 0.123 0.000 1.144 192 T CB -0.655 68.249 68.868 0.060 0.000 0.866 192 T HN 0.179 nan 8.240 nan 0.000 0.434 193 S N 1.371 117.069 115.700 -0.002 0.000 2.399 193 S HA 0.065 4.537 4.470 0.003 0.000 0.231 193 S C 1.626 176.199 174.600 -0.044 0.000 1.022 193 S CA 0.645 58.832 58.200 -0.022 0.000 0.983 193 S CB -0.421 62.756 63.200 -0.039 0.000 0.803 193 S HN 0.218 nan 8.310 nan 0.000 0.480 194 L N 1.165 122.348 121.223 -0.067 0.000 2.599 194 L HA 0.155 4.497 4.340 0.003 0.000 0.230 194 L C 1.089 177.900 176.870 -0.099 0.000 1.141 194 L CA 1.117 55.911 54.840 -0.078 0.000 0.877 194 L CB -0.903 41.108 42.059 -0.081 0.000 1.009 194 L HN 0.109 nan 8.230 nan 0.000 0.447 195 T N -0.208 114.291 114.554 -0.091 0.000 3.256 195 T HA 0.121 4.473 4.350 0.003 0.000 0.237 195 T C 0.571 175.177 174.700 -0.158 0.000 0.908 195 T CA -0.083 61.957 62.100 -0.101 0.000 0.966 195 T CB -0.713 68.158 68.868 0.005 0.000 1.134 195 T HN 0.031 nan 8.240 nan 0.000 0.573 196 N N 1.613 120.212 118.700 -0.168 0.000 2.801 196 N HA 0.151 4.893 4.740 0.003 0.000 0.235 196 N C 1.023 176.354 175.510 -0.299 0.000 1.069 196 N CA -0.359 52.572 53.050 -0.200 0.000 0.946 196 N CB 0.576 38.996 38.487 -0.112 0.000 1.212 196 N HN 0.014 nan 8.380 nan 0.000 0.509 197 V N 2.677 122.291 119.914 -0.500 0.000 2.515 197 V HA -0.171 3.951 4.120 0.003 0.000 0.250 197 V C 1.687 177.503 176.094 -0.464 0.000 1.058 197 V CA 1.176 63.128 62.300 -0.580 0.000 1.064 197 V CB -0.389 30.711 31.823 -1.205 0.000 0.675 197 V HN 0.598 nan 8.190 nan 0.000 0.461 198 N N 0.688 119.102 118.700 -0.476 0.000 2.289 198 N HA -0.091 4.651 4.740 0.003 0.000 0.184 198 N C 1.794 177.091 175.510 -0.355 0.000 1.016 198 N CA 1.411 54.128 53.050 -0.555 0.000 0.872 198 N CB -0.362 37.850 38.487 -0.457 0.000 0.973 198 N HN 0.505 nan 8.380 nan 0.000 0.433 199 A N 0.120 122.805 122.820 -0.224 0.000 2.015 199 A HA -0.025 4.297 4.320 0.003 0.000 0.219 199 A C 2.320 179.833 177.584 -0.117 0.000 1.163 199 A CA 0.960 52.916 52.037 -0.134 0.000 0.646 199 A CB -0.257 18.679 19.000 -0.107 0.000 0.806 199 A HN 0.108 nan 8.150 nan 0.000 0.448 200 V N -0.502 119.324 119.914 -0.146 0.000 2.374 200 V HA -0.134 3.988 4.120 0.003 0.000 0.241 200 V C 2.428 178.486 176.094 -0.059 0.000 1.034 200 V CA 1.548 63.796 62.300 -0.086 0.000 1.037 200 V CB -0.538 31.239 31.823 -0.077 0.000 0.682 200 V HN 0.467 nan 8.190 nan 0.000 0.463 201 M N -0.771 118.758 119.600 -0.119 0.000 2.492 201 M HA 0.014 4.496 4.480 0.003 0.000 0.262 201 M C 1.805 178.126 176.300 0.035 0.000 1.090 201 M CA 1.507 56.787 55.300 -0.033 0.000 1.110 201 M CB -1.177 31.429 32.600 0.009 0.000 1.407 201 M HN 0.543 nan 8.290 nan 0.000 0.470 202 H N -0.682 118.303 119.070 -0.141 0.000 2.355 202 H HA 0.036 4.594 4.556 0.004 0.000 0.312 202 H C -0.590 174.723 175.328 -0.026 0.000 1.051 202 H CA 0.062 55.921 56.048 -0.314 0.000 1.389 202 H CB -0.940 28.407 29.762 -0.692 0.000 1.455 202 H HN 0.164 nan 8.280 nan 0.000 0.575 203 P HA -0.165 nan 4.420 nan 0.000 0.215 203 P C 1.612 179.074 177.300 0.271 0.000 1.157 203 P CA 0.897 64.164 63.100 0.279 0.000 0.863 203 P CB 0.105 31.876 31.700 0.119 0.000 0.787 204 L N 0.159 121.471 121.223 0.149 0.000 1.989 204 L HA -0.061 4.281 4.340 0.003 0.000 0.211 204 L C -0.883 176.067 176.870 0.133 0.000 1.071 204 L CA 2.783 57.694 54.840 0.119 0.000 0.749 204 L CB -2.226 39.869 42.059 0.059 0.000 0.890 204 L HN 0.002 nan 8.230 nan 0.000 0.431 205 P HA -0.084 nan 4.420 nan 0.000 0.218 205 P C 1.506 178.904 177.300 0.163 0.000 1.149 205 P CA 1.684 64.821 63.100 0.062 0.000 0.817 205 P CB -0.158 31.495 31.700 -0.079 0.000 0.785 206 T N 0.049 114.781 114.554 0.297 0.000 2.777 206 T HA -0.126 4.226 4.350 0.003 0.000 0.266 206 T C 1.656 176.500 174.700 0.240 0.000 1.040 206 T CA 0.915 63.168 62.100 0.254 0.000 1.141 206 T CB -0.925 67.933 68.868 -0.017 0.000 0.868 206 T HN 0.018 nan 8.240 nan 0.000 0.444 207 L N 0.767 122.202 121.223 0.352 0.000 2.083 207 L HA 0.038 4.381 4.340 0.003 0.000 0.209 207 L C 1.740 178.701 176.870 0.153 0.000 1.083 207 L CA 1.566 56.600 54.840 0.323 0.000 0.752 207 L CB -0.632 41.562 42.059 0.226 0.000 0.899 207 L HN 0.127 nan 8.230 nan 0.000 0.433 208 L N -0.163 121.119 121.223 0.098 0.000 2.610 208 L HA 0.046 4.388 4.340 0.003 0.000 0.232 208 L C 1.129 177.987 176.870 -0.020 0.000 1.149 208 L CA 0.836 55.693 54.840 0.028 0.000 0.872 208 L CB -0.802 41.262 42.059 0.008 0.000 0.992 208 L HN 0.381 nan 8.230 nan 0.000 0.447 209 N N -1.499 117.198 118.700 -0.005 0.000 2.299 209 N HA 0.229 4.972 4.740 0.003 0.000 0.246 209 N C 1.525 177.019 175.510 -0.028 0.000 1.254 209 N CA 0.647 53.628 53.050 -0.114 0.000 0.879 209 N CB 0.882 39.233 38.487 -0.227 0.000 1.214 209 N HN 0.128 nan 8.380 nan 0.000 0.510 210 A N 1.167 124.017 122.820 0.051 0.000 1.903 210 A HA -0.170 4.152 4.320 0.003 0.000 0.219 210 A C 2.309 179.930 177.584 0.062 0.000 1.191 210 A CA 2.261 54.360 52.037 0.103 0.000 0.638 210 A CB -0.497 18.588 19.000 0.141 0.000 0.823 210 A HN 0.310 nan 8.150 nan 0.000 0.451 211 A N -0.920 121.912 122.820 0.020 0.000 1.898 211 A HA -0.121 4.201 4.320 0.003 0.000 0.216 211 A C 2.242 179.828 177.584 0.003 0.000 1.181 211 A CA 1.540 53.584 52.037 0.012 0.000 0.620 211 A CB -0.448 18.550 19.000 -0.004 0.000 0.819 211 A HN 0.539 nan 8.150 nan 0.000 0.442 212 R N -1.004 119.468 120.500 -0.047 0.000 2.083 212 R HA -0.165 4.177 4.340 0.003 0.000 0.237 212 R C 2.286 178.638 176.300 0.086 0.000 1.137 212 R CA 1.805 57.874 56.100 -0.051 0.000 0.951 212 R CB -0.653 29.450 30.300 -0.327 0.000 0.851 212 R HN 0.632 nan 8.270 nan 0.000 0.434 213 C N -0.217 119.156 119.300 0.121 0.000 2.453 213 C HA -0.068 4.394 4.460 0.003 0.000 0.277 213 C C 2.479 177.520 174.990 0.085 0.000 1.262 213 C CA 0.548 59.661 59.018 0.159 0.000 1.718 213 C CB -0.682 27.127 27.740 0.114 0.000 2.031 213 C HN 0.575 nan 8.230 nan 0.000 0.480 214 E N 1.313 121.558 120.200 0.075 0.000 2.085 214 E HA -0.202 4.150 4.350 0.003 0.000 0.194 214 E C 2.048 178.680 176.600 0.054 0.000 0.994 214 E CA 1.722 58.163 56.400 0.068 0.000 0.801 214 E CB -0.026 29.718 29.700 0.073 0.000 0.743 214 E HN 0.752 nan 8.360 nan 0.000 0.453 215 S N -1.176 114.554 115.700 0.050 0.000 2.562 215 S HA 0.116 4.588 4.470 0.003 0.000 0.221 215 S C 1.515 176.143 174.600 0.046 0.000 0.975 215 S CA 0.530 58.754 58.200 0.041 0.000 0.918 215 S CB 0.307 63.527 63.200 0.032 0.000 0.772 215 S HN 0.496 nan 8.310 nan 0.000 0.531 216 G N 0.880 109.716 108.800 0.060 0.000 2.160 216 G HA2 -0.243 3.720 3.960 0.003 0.000 0.251 216 G HA3 -0.243 3.720 3.960 0.003 0.000 0.251 216 G C 0.062 175.008 174.900 0.076 0.000 1.008 216 G CA 0.316 45.450 45.100 0.056 0.000 0.724 216 G HN 0.602 nan 8.290 nan 0.000 0.514 217 T N 2.888 117.503 114.554 0.103 0.000 2.738 217 T HA 0.441 4.793 4.350 0.003 0.000 0.293 217 T C -1.816 173.015 174.700 0.219 0.000 0.913 217 T CA -0.382 61.787 62.100 0.115 0.000 1.103 217 T CB 1.277 70.190 68.868 0.074 0.000 0.880 217 T HN 0.207 nan 8.240 nan 0.000 0.526 218 P HA 0.325 nan 4.420 nan 0.000 0.265 218 P C -0.718 176.746 177.300 0.275 0.000 1.193 218 P CA -0.232 62.960 63.100 0.152 0.000 0.765 218 P CB 0.132 31.876 31.700 0.073 0.000 0.823 219 F N -1.146 118.816 119.950 0.020 0.000 2.703 219 F HA 0.374 4.903 4.527 0.003 0.000 0.308 219 F C -1.330 174.497 175.800 0.045 0.000 1.126 219 F CA -1.239 56.777 58.000 0.026 0.000 0.959 219 F CB 0.929 39.938 39.000 0.016 0.000 1.297 219 F HN 0.046 nan 8.300 nan 0.000 0.441 220 Q N 2.683 122.530 119.800 0.078 0.000 2.307 220 Q HA 0.072 4.414 4.340 0.003 0.000 0.259 220 Q C 0.257 176.254 176.000 -0.005 0.000 0.998 220 Q CA -0.245 55.563 55.803 0.009 0.000 0.923 220 Q CB 1.263 30.061 28.738 0.100 0.000 1.196 220 Q HN 0.971 nan 8.270 nan 0.000 0.416 221 Y N 4.238 124.345 120.300 -0.322 0.000 2.053 221 Y HA -0.361 4.191 4.550 0.003 0.000 0.277 221 Y C 1.097 176.868 175.900 -0.215 0.000 1.159 221 Y CA 2.112 60.000 58.100 -0.354 0.000 1.125 221 Y CB -0.042 38.114 38.460 -0.508 0.000 0.969 221 Y HN 0.614 nan 8.280 nan 0.000 0.492 222 Y N -1.094 119.164 120.300 -0.071 0.000 2.176 222 Y HA -0.179 4.373 4.550 0.003 0.000 0.291 222 Y C 2.372 178.228 175.900 -0.074 0.000 1.122 222 Y CA 1.018 59.012 58.100 -0.177 0.000 1.128 222 Y CB -0.722 37.579 38.460 -0.265 0.000 1.005 222 Y HN 0.069 nan 8.280 nan 0.000 0.509 223 L N 0.104 121.430 121.223 0.172 0.000 2.046 223 L HA -0.166 4.176 4.340 0.003 0.000 0.208 223 L C 1.671 178.609 176.870 0.113 0.000 1.077 223 L CA 1.945 56.858 54.840 0.123 0.000 0.747 223 L CB -1.238 40.896 42.059 0.125 0.000 0.896 223 L HN 0.385 nan 8.230 nan 0.000 0.432 224 E N -1.427 118.855 120.200 0.137 0.000 2.447 224 E HA 0.089 4.441 4.350 0.003 0.000 0.204 224 E C 2.060 178.723 176.600 0.106 0.000 0.977 224 E CA 0.508 56.994 56.400 0.145 0.000 0.950 224 E CB 0.150 29.969 29.700 0.200 0.000 0.975 224 E HN 0.435 nan 8.360 nan 0.000 0.496 225 G N 1.209 110.074 108.800 0.107 0.000 2.551 225 G HA2 0.022 3.984 3.960 0.003 0.000 0.216 225 G HA3 0.022 3.984 3.960 0.003 0.000 0.216 225 G C 0.827 175.658 174.900 -0.115 0.000 1.137 225 G CA 0.033 45.120 45.100 -0.022 0.000 0.798 225 G HN 0.036 nan 8.290 nan 0.000 0.536 226 I N 2.832 123.361 120.570 -0.068 0.000 2.412 226 I HA 0.213 4.385 4.170 0.003 0.000 0.279 226 I C 0.455 176.673 176.117 0.169 0.000 1.063 226 I CA -0.568 60.737 61.300 0.009 0.000 1.193 226 I CB 1.096 39.101 38.000 0.010 0.000 1.370 226 I HN -0.004 nan 8.210 nan 0.000 0.479 227 T N 2.045 116.654 114.554 0.092 0.000 2.824 227 T HA 0.331 4.683 4.350 0.003 0.000 0.277 227 T C -1.826 172.808 174.700 -0.110 0.000 0.975 227 T CA -1.672 60.460 62.100 0.054 0.000 0.966 227 T CB 1.060 69.914 68.868 -0.024 0.000 1.054 227 T HN 0.126 nan 8.240 nan 0.000 0.533 228 P HA -0.078 nan 4.420 nan 0.000 0.215 228 P C 1.793 178.976 177.300 -0.196 0.000 1.157 228 P CA 1.150 63.925 63.100 -0.542 0.000 0.874 228 P CB -0.133 31.210 31.700 -0.595 0.000 0.790 229 S N -1.149 114.467 115.700 -0.140 0.000 2.406 229 S HA -0.072 4.400 4.470 0.003 0.000 0.228 229 S C 1.913 176.489 174.600 -0.040 0.000 1.020 229 S CA 0.892 59.047 58.200 -0.076 0.000 0.965 229 S CB -0.963 62.197 63.200 -0.066 0.000 0.798 229 S HN -0.045 nan 8.310 nan 0.000 0.488 230 V N 1.472 121.366 119.914 -0.033 0.000 2.453 230 V HA -0.071 4.051 4.120 0.003 0.000 0.247 230 V C 2.584 178.689 176.094 0.020 0.000 1.048 230 V CA 1.802 64.098 62.300 -0.007 0.000 1.049 230 V CB -1.352 30.462 31.823 -0.014 0.000 0.672 230 V HN 0.562 nan 8.190 nan 0.000 0.457 231 G N -0.991 107.838 108.800 0.049 0.000 2.408 231 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 231 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 231 G C 1.917 176.848 174.900 0.053 0.000 1.150 231 G CA 1.201 46.355 45.100 0.089 0.000 0.776 231 G HN 0.484 nan 8.290 nan 0.000 0.542 232 S N -0.269 115.444 115.700 0.021 0.000 2.368 232 S HA 0.028 4.500 4.470 0.003 0.000 0.225 232 S C 2.290 176.897 174.600 0.012 0.000 1.030 232 S CA 0.932 59.140 58.200 0.013 0.000 0.999 232 S CB -0.269 62.925 63.200 -0.011 0.000 0.844 232 S HN 0.301 nan 8.310 nan 0.000 0.459 233 L N 0.944 122.171 121.223 0.007 0.000 2.046 233 L HA -0.080 4.262 4.340 0.003 0.000 0.208 233 L C 2.784 179.662 176.870 0.014 0.000 1.077 233 L CA 1.546 56.390 54.840 0.006 0.000 0.747 233 L CB -0.880 41.181 42.059 0.002 0.000 0.896 233 L HN 0.485 nan 8.230 nan 0.000 0.432 234 A N -0.304 122.530 122.820 0.023 0.000 1.940 234 A HA -0.252 4.070 4.320 0.003 0.000 0.219 234 A C 1.974 179.576 177.584 0.030 0.000 1.176 234 A CA 1.778 53.833 52.037 0.029 0.000 0.631 234 A CB -0.444 18.583 19.000 0.045 0.000 0.814 234 A HN 0.563 nan 8.150 nan 0.000 0.446 235 E N -0.245 119.976 120.200 0.035 0.000 2.150 235 E HA -0.172 4.181 4.350 0.003 0.000 0.193 235 E C 1.961 178.574 176.600 0.022 0.000 0.985 235 E CA 1.310 57.731 56.400 0.036 0.000 0.814 235 E CB -0.121 29.604 29.700 0.041 0.000 0.752 235 E HN 0.614 nan 8.360 nan 0.000 0.466 236 K N 0.335 120.744 120.400 0.015 0.000 2.155 236 K HA -0.059 4.263 4.320 0.003 0.000 0.203 236 K C 2.085 178.687 176.600 0.004 0.000 1.052 236 K CA 0.708 56.999 56.287 0.008 0.000 0.948 236 K CB 0.116 32.618 32.500 0.004 0.000 0.728 236 K HN -0.039 nan 8.250 nan 0.000 0.448 237 V N 1.597 121.513 119.914 0.003 0.000 2.358 237 V HA -0.231 3.891 4.120 0.003 0.000 0.246 237 V C 1.865 177.955 176.094 -0.006 0.000 1.047 237 V CA 1.962 64.260 62.300 -0.003 0.000 1.035 237 V CB -0.389 31.431 31.823 -0.005 0.000 0.658 237 V HN 0.313 nan 8.190 nan 0.000 0.452 238 D N 0.335 120.735 120.400 -0.000 0.000 2.144 238 D HA -0.138 4.504 4.640 0.003 0.000 0.199 238 D C 2.128 178.428 176.300 0.000 0.000 0.984 238 D CA 1.430 55.428 54.000 -0.003 0.000 0.834 238 D CB -0.119 40.689 40.800 0.014 0.000 0.955 238 D HN 0.375 nan 8.370 nan 0.000 0.465 239 A N 0.311 123.135 122.820 0.006 0.000 1.972 239 A HA -0.191 4.131 4.320 0.003 0.000 0.219 239 A C 2.072 179.656 177.584 0.000 0.000 1.169 239 A CA 1.569 53.609 52.037 0.006 0.000 0.635 239 A CB -0.544 18.460 19.000 0.007 0.000 0.810 239 A HN 0.312 nan 8.150 nan 0.000 0.446 240 E N -0.854 119.344 120.200 -0.003 0.000 2.072 240 E HA -0.187 4.165 4.350 0.003 0.000 0.191 240 E C 2.288 178.886 176.600 -0.003 0.000 0.985 240 E CA 1.065 57.462 56.400 -0.005 0.000 0.801 240 E CB -0.160 29.536 29.700 -0.007 0.000 0.750 240 E HN 0.637 nan 8.360 nan 0.000 0.452 241 R N 1.008 121.503 120.500 -0.007 0.000 2.073 241 R HA -0.146 4.196 4.340 0.003 0.000 0.234 241 R C 2.251 178.550 176.300 -0.001 0.000 1.134 241 R CA 1.289 57.384 56.100 -0.008 0.000 0.952 241 R CB -0.219 30.064 30.300 -0.030 0.000 0.850 241 R HN 0.134 nan 8.270 nan 0.000 0.433 242 I N 0.817 121.386 120.570 -0.003 0.000 2.226 242 I HA -0.232 3.940 4.170 0.003 0.000 0.245 242 I C 2.552 178.674 176.117 0.007 0.000 1.100 242 I CA 1.260 62.561 61.300 0.001 0.000 1.374 242 I CB -0.349 37.654 38.000 0.005 0.000 1.057 242 I HN 0.322 nan 8.210 nan 0.000 0.413 243 A N 0.869 123.690 122.820 0.002 0.000 1.933 243 A HA -0.153 4.169 4.320 0.003 0.000 0.218 243 A C 2.270 179.849 177.584 -0.010 0.000 1.175 243 A CA 1.420 53.453 52.037 -0.007 0.000 0.628 243 A CB -0.735 18.258 19.000 -0.012 0.000 0.814 243 A HN 0.390 nan 8.150 nan 0.000 0.444 244 I N -0.359 120.218 120.570 0.012 0.000 2.252 244 I HA -0.243 3.929 4.170 0.003 0.000 0.245 244 I C 2.968 179.161 176.117 0.127 0.000 1.102 244 I CA 0.993 62.319 61.300 0.043 0.000 1.385 244 I CB -0.328 37.725 38.000 0.089 0.000 1.064 244 I HN 0.339 nan 8.210 nan 0.000 0.414 245 A N 1.796 124.688 122.820 0.120 0.000 1.877 245 A HA -0.247 4.075 4.320 0.003 0.000 0.216 245 A C 2.289 179.948 177.584 0.124 0.000 1.186 245 A CA 2.063 54.188 52.037 0.147 0.000 0.620 245 A CB -0.590 18.425 19.000 0.025 0.000 0.822 245 A HN 0.493 nan 8.150 nan 0.000 0.443 246 K N 0.050 120.478 120.400 0.047 0.000 2.097 246 K HA 0.041 4.363 4.320 0.003 0.000 0.206 246 K C 1.926 178.518 176.600 -0.013 0.000 1.049 246 K CA 1.224 57.525 56.287 0.023 0.000 0.933 246 K CB -0.536 31.967 32.500 0.006 0.000 0.717 246 K HN 0.308 nan 8.250 nan 0.000 0.442 247 A N 0.733 123.500 122.820 -0.088 0.000 2.178 247 A HA -0.041 4.281 4.320 0.003 0.000 0.218 247 A C 1.075 178.447 177.584 -0.354 0.000 1.157 247 A CA 0.822 52.718 52.037 -0.235 0.000 0.689 247 A CB -0.534 18.259 19.000 -0.345 0.000 0.787 247 A HN 0.341 nan 8.150 nan 0.000 0.465 248 F N -0.801 119.148 119.950 -0.001 0.000 2.654 248 F HA 0.222 4.751 4.527 0.002 0.000 0.303 248 F C 0.450 176.256 175.800 0.011 0.000 1.099 248 F CA -0.424 57.579 58.000 0.004 0.000 1.270 248 F CB 0.319 39.321 39.000 0.003 0.000 1.024 248 F HN 0.199 nan 8.300 nan 0.000 0.548 249 D N 1.231 121.712 120.400 0.136 0.000 2.907 249 D HA -0.147 4.495 4.640 0.003 0.000 0.226 249 D C -0.830 175.539 176.300 0.115 0.000 1.141 249 D CA 0.504 54.565 54.000 0.102 0.000 0.779 249 D CB -0.712 40.138 40.800 0.082 0.000 1.095 249 D HN 0.040 nan 8.370 nan 0.000 0.430 250 L N 0.866 122.162 121.223 0.122 0.000 2.330 250 L HA 0.410 4.752 4.340 0.003 0.000 0.271 250 L C 0.854 177.758 176.870 0.056 0.000 1.013 250 L CA -0.407 54.493 54.840 0.100 0.000 0.816 250 L CB 1.177 43.276 42.059 0.066 0.000 1.287 250 L HN -0.004 nan 8.230 nan 0.000 0.435 251 N N 1.008 119.748 118.700 0.066 0.000 2.800 251 N HA 0.463 5.205 4.740 0.003 0.000 0.240 251 N C -0.937 174.580 175.510 0.011 0.000 1.096 251 N CA -0.405 52.674 53.050 0.048 0.000 0.877 251 N CB 0.957 39.490 38.487 0.076 0.000 1.138 251 N HN 0.493 nan 8.380 nan 0.000 0.509 252 V N 1.379 121.230 119.914 -0.105 0.000 2.743 252 V HA 0.703 4.825 4.120 0.003 0.000 0.301 252 V C -2.212 173.872 176.094 -0.017 0.000 1.057 252 V CA -1.717 60.471 62.300 -0.185 0.000 1.006 252 V CB 1.048 32.706 31.823 -0.275 0.000 1.024 252 V HN 0.403 nan 8.190 nan 0.000 0.473 253 P HA 0.296 nan 4.420 nan 0.000 0.282 253 P C -0.107 177.244 177.300 0.086 0.000 1.249 253 P CA -0.099 63.059 63.100 0.098 0.000 0.806 253 P CB 1.271 33.073 31.700 0.170 0.000 0.984 254 S N 0.815 116.571 115.700 0.092 0.000 2.608 254 S HA 0.081 4.553 4.470 0.003 0.000 0.261 254 S C 1.496 176.181 174.600 0.142 0.000 1.314 254 S CA -0.589 57.663 58.200 0.086 0.000 0.992 254 S CB -0.052 63.199 63.200 0.085 0.000 0.935 254 S HN 0.206 nan 8.310 nan 0.000 0.564 255 V N 0.603 120.594 119.914 0.128 0.000 2.332 255 V HA -0.229 3.893 4.120 0.003 0.000 0.248 255 V C 2.692 179.015 176.094 0.381 0.000 1.055 255 V CA 2.184 64.610 62.300 0.210 0.000 1.038 255 V CB -1.283 30.650 31.823 0.184 0.000 0.651 255 V HN 1.078 nan 8.190 nan 0.000 0.450 256 C N -0.397 119.067 119.300 0.274 0.000 2.432 256 C HA -0.174 4.288 4.460 0.003 0.000 0.277 256 C C 2.652 177.797 174.990 0.257 0.000 1.249 256 C CA 1.058 60.234 59.018 0.263 0.000 1.725 256 C CB -1.050 26.781 27.740 0.151 0.000 2.028 256 C HN 0.617 nan 8.230 nan 0.000 0.477 257 E N -0.981 119.338 120.200 0.198 0.000 2.110 257 E HA -0.258 4.094 4.350 0.003 0.000 0.193 257 E C 1.791 178.500 176.600 0.181 0.000 0.988 257 E CA 1.308 57.801 56.400 0.156 0.000 0.804 257 E CB -0.210 29.565 29.700 0.125 0.000 0.745 257 E HN 0.809 nan 8.360 nan 0.000 0.458 258 W N 0.223 121.535 121.300 0.021 0.000 2.364 258 W HA -0.165 4.497 4.660 0.003 0.000 0.281 258 W C 0.081 176.505 176.519 -0.159 0.000 1.219 258 W CA 1.123 58.419 57.345 -0.082 0.000 1.220 258 W CB 0.044 29.423 29.460 -0.136 0.000 1.127 258 W HN -0.004 nan 8.180 nan 0.000 0.556 268 A N 0.888 123.731 122.820 0.039 0.000 2.178 268 A HA 0.463 4.786 4.320 0.003 0.000 0.211 268 A C 0.817 178.435 177.584 0.056 0.000 1.157 268 A CA 1.749 53.813 52.037 0.045 0.000 0.780 268 A CB -0.128 18.895 19.000 0.039 0.000 0.828 268 A HN 0.865 nan 8.150 nan 0.000 0.476 269 T N -5.084 109.508 114.554 0.062 0.000 2.841 269 T HA 0.580 4.933 4.350 0.003 0.000 0.296 269 T C 0.754 175.497 174.700 0.072 0.000 1.166 269 T CA -0.476 61.671 62.100 0.079 0.000 1.007 269 T CB 0.769 69.701 68.868 0.107 0.000 1.253 269 T HN -0.058 nan 8.240 nan 0.000 0.511 270 I N -0.179 120.444 120.570 0.088 0.000 2.353 270 I HA -0.043 4.129 4.170 0.003 0.000 0.248 270 I C 2.211 178.357 176.117 0.047 0.000 1.119 270 I CA 1.191 62.530 61.300 0.065 0.000 1.417 270 I CB -0.309 37.750 38.000 0.098 0.000 1.078 270 I HN 0.734 nan 8.210 nan 0.000 0.421 271 Y N 1.801 122.095 120.300 -0.009 0.000 2.128 271 Y HA -0.329 4.223 4.550 0.003 0.000 0.284 271 Y C 2.544 178.432 175.900 -0.019 0.000 1.154 271 Y CA 2.153 60.248 58.100 -0.008 0.000 1.149 271 Y CB -0.286 38.172 38.460 -0.002 0.000 0.976 271 Y HN 0.175 nan 8.280 nan 0.000 0.505 272 E N -0.144 120.039 120.200 -0.028 0.000 2.051 272 E HA -0.246 4.106 4.350 0.003 0.000 0.192 272 E C 2.342 178.838 176.600 -0.174 0.000 0.991 272 E CA 1.169 57.508 56.400 -0.102 0.000 0.799 272 E CB -0.380 29.327 29.700 0.011 0.000 0.748 272 E HN 0.551 nan 8.360 nan 0.000 0.449 273 A N 0.509 123.230 122.820 -0.166 0.000 1.892 273 A HA -0.190 4.132 4.320 0.003 0.000 0.218 273 A C 2.416 179.769 177.584 -0.386 0.000 1.188 273 A CA 1.773 53.639 52.037 -0.285 0.000 0.631 273 A CB -0.801 17.970 19.000 -0.381 0.000 0.822 273 A HN 0.273 nan 8.150 nan 0.000 0.447 274 V N -0.470 119.253 119.914 -0.318 0.000 2.346 274 V HA -0.170 3.952 4.120 0.003 0.000 0.244 274 V C 2.664 178.716 176.094 -0.070 0.000 1.037 274 V CA 1.834 64.056 62.300 -0.131 0.000 1.029 274 V CB -0.525 31.268 31.823 -0.051 0.000 0.663 274 V HN 0.544 nan 8.190 nan 0.000 0.454 275 Q N -0.006 119.645 119.800 -0.248 0.000 2.226 275 Q HA -0.119 4.223 4.340 0.003 0.000 0.204 275 Q C 2.112 178.026 176.000 -0.143 0.000 0.975 275 Q CA 1.685 57.340 55.803 -0.246 0.000 0.866 275 Q CB -0.483 27.959 28.738 -0.492 0.000 0.915 275 Q HN 0.675 nan 8.270 nan 0.000 0.440 276 G N 0.304 109.010 108.800 -0.156 0.000 3.042 276 G HA2 -0.063 3.899 3.960 0.003 0.000 0.212 276 G HA3 -0.063 3.899 3.960 0.003 0.000 0.212 276 G C 0.388 175.212 174.900 -0.126 0.000 1.166 276 G CA -0.380 44.648 45.100 -0.119 0.000 0.767 276 G HN 0.253 nan 8.290 nan 0.000 0.546 277 N N 0.639 119.236 118.700 -0.172 0.000 2.439 277 N HA 0.270 5.013 4.740 0.003 0.000 0.249 277 N C -1.705 173.690 175.510 -0.191 0.000 1.003 277 N CA -1.765 51.133 53.050 -0.255 0.000 0.942 277 N CB 2.106 40.285 38.487 -0.513 0.000 1.115 277 N HN -0.181 nan 8.380 nan 0.000 0.505 278 P HA -0.064 nan 4.420 nan 0.000 0.225 278 P C 0.745 178.015 177.300 -0.050 0.000 1.148 278 P CA 0.545 63.609 63.100 -0.060 0.000 0.779 278 P CB 0.216 31.886 31.700 -0.051 0.000 0.780 279 A N -1.394 121.347 122.820 -0.132 0.000 2.070 279 A HA -0.198 4.124 4.320 0.003 0.000 0.220 279 A C 1.430 179.042 177.584 0.046 0.000 1.159 279 A CA 1.283 53.260 52.037 -0.100 0.000 0.656 279 A CB -1.509 17.362 19.000 -0.214 0.000 0.800 279 A HN 0.145 nan 8.150 nan 0.000 0.453 280 Y N -0.384 119.915 120.300 -0.002 0.000 2.490 280 Y HA 0.183 4.735 4.550 0.003 0.000 0.281 280 Y C 0.935 176.897 175.900 0.103 0.000 1.174 280 Y CA -0.577 57.549 58.100 0.042 0.000 1.295 280 Y CB -0.210 38.212 38.460 -0.063 0.000 1.062 280 Y HN 0.180 nan 8.280 nan 0.000 0.522 281 R N 0.590 121.207 120.500 0.194 0.000 2.399 281 R HA 0.242 4.584 4.340 0.003 0.000 0.324 281 R C 1.065 177.438 176.300 0.121 0.000 1.030 281 R CA 0.944 57.122 56.100 0.130 0.000 0.984 281 R CB -0.364 29.979 30.300 0.072 0.000 0.961 281 R HN 0.532 nan 8.270 nan 0.000 0.433 282 G N 3.167 112.036 108.800 0.116 0.000 2.179 282 G HA2 -0.240 3.722 3.960 0.003 0.000 0.220 282 G HA3 -0.240 3.722 3.960 0.003 0.000 0.220 282 G C 0.232 175.184 174.900 0.088 0.000 0.990 282 G CA -0.630 44.521 45.100 0.085 0.000 0.646 282 G HN 0.545 nan 8.290 nan 0.000 0.517 283 I N 2.091 122.749 120.570 0.147 0.000 2.396 283 I HA 0.525 4.697 4.170 0.003 0.000 0.289 283 I C 0.998 177.129 176.117 0.023 0.000 1.056 283 I CA -0.043 61.338 61.300 0.135 0.000 1.365 283 I CB 1.294 39.471 38.000 0.294 0.000 1.407 283 I HN 0.309 nan 8.210 nan 0.000 0.509 284 A N 5.262 128.032 122.820 -0.082 0.000 2.286 284 A HA 0.726 5.048 4.320 0.003 0.000 0.286 284 A C 0.519 177.874 177.584 -0.382 0.000 1.097 284 A CA -0.259 51.642 52.037 -0.228 0.000 0.821 284 A CB 0.624 19.510 19.000 -0.189 0.000 1.076 284 A HN 0.780 nan 8.150 nan 0.000 0.490 285 G N 0.011 108.364 108.800 -0.746 0.000 2.621 285 G HA2 0.512 4.474 3.960 0.003 0.000 0.271 285 G HA3 0.512 4.474 3.960 0.003 0.000 0.271 285 G C -2.705 171.904 174.900 -0.486 0.000 1.236 285 G CA -1.196 43.436 45.100 -0.780 0.000 0.958 285 G HN 0.527 nan 8.290 nan 0.000 0.512 286 P HA 0.154 nan 4.420 nan 0.000 0.271 286 P C 0.723 177.946 177.300 -0.129 0.000 1.218 286 P CA -0.039 62.873 63.100 -0.314 0.000 0.780 286 P CB 0.746 32.237 31.700 -0.347 0.000 0.901 287 I N -1.092 119.409 120.570 -0.115 0.000 3.928 287 I HA 0.300 4.472 4.170 0.003 0.000 0.335 287 I C -0.105 176.003 176.117 -0.015 0.000 1.325 287 I CA -0.162 61.114 61.300 -0.041 0.000 1.107 287 I CB -0.470 37.502 38.000 -0.047 0.000 1.014 287 I HN 0.222 nan 8.210 nan 0.000 0.400 288 N N -0.199 118.485 118.700 -0.027 0.000 3.179 288 N HA 0.300 5.042 4.740 0.003 0.000 0.250 288 N C -0.477 175.041 175.510 0.013 0.000 1.507 288 N CA -0.958 52.100 53.050 0.012 0.000 0.883 288 N CB 0.519 39.017 38.487 0.018 0.000 1.435 288 N HN -0.026 nan 8.380 nan 0.000 0.532 289 L N -0.688 120.587 121.223 0.086 0.000 2.592 289 L HA 0.293 4.635 4.340 0.003 0.000 0.227 289 L C 0.080 177.122 176.870 0.287 0.000 1.127 289 L CA 0.117 55.054 54.840 0.161 0.000 0.884 289 L CB -0.356 41.859 42.059 0.260 0.000 1.065 289 L HN 0.470 nan 8.230 nan 0.000 0.457 290 N N 1.148 119.989 118.700 0.235 0.000 3.331 290 N HA 0.055 4.797 4.740 0.003 0.000 0.303 290 N C 0.029 175.683 175.510 0.241 0.000 1.326 290 N CA 0.137 53.394 53.050 0.345 0.000 1.207 290 N CB 0.737 39.300 38.487 0.126 0.000 1.477 290 N HN 0.036 nan 8.380 nan 0.000 0.541 291 T N -0.897 113.825 114.554 0.279 0.000 2.888 291 T HA 0.270 4.622 4.350 0.003 0.000 0.284 291 T C 1.269 176.101 174.700 0.221 0.000 1.017 291 T CA -0.574 61.556 62.100 0.049 0.000 1.022 291 T CB 2.098 70.800 68.868 -0.278 0.000 1.013 291 T HN 0.189 nan 8.240 nan 0.000 0.465 292 R N 1.813 122.371 120.500 0.097 0.000 2.152 292 R HA -0.041 4.302 4.340 0.003 0.000 0.232 292 R C 1.303 177.761 176.300 0.263 0.000 1.117 292 R CA 1.439 57.659 56.100 0.200 0.000 0.981 292 R CB -0.308 30.058 30.300 0.111 0.000 0.870 292 R HN 0.663 nan 8.270 nan 0.000 0.451 293 Y N -1.290 118.943 120.300 -0.110 0.000 2.403 293 Y HA -0.179 4.373 4.550 0.004 0.000 0.291 293 Y C 1.480 177.416 175.900 0.060 0.000 1.143 293 Y CA 0.590 58.606 58.100 -0.141 0.000 1.257 293 Y CB -0.114 38.115 38.460 -0.385 0.000 0.984 293 Y HN 0.033 nan 8.280 nan 0.000 0.550 294 F N -2.257 117.740 119.950 0.079 0.000 2.387 294 F HA 0.068 4.597 4.527 0.003 0.000 0.278 294 F C 2.052 177.721 175.800 -0.219 0.000 1.010 294 F CA -0.342 57.557 58.000 -0.167 0.000 1.236 294 F CB -1.558 37.279 39.000 -0.273 0.000 1.137 294 F HN -0.163 nan 8.300 nan 0.000 0.604 295 F N 1.104 121.280 119.950 0.377 0.000 2.087 295 F HA -0.239 4.290 4.527 0.003 0.000 0.299 295 F C 2.523 178.440 175.800 0.195 0.000 1.100 295 F CA 2.144 60.351 58.000 0.344 0.000 1.226 295 F CB -0.722 38.441 39.000 0.271 0.000 0.983 295 F HN 0.114 nan 8.300 nan 0.000 0.479 296 E N -0.156 120.213 120.200 0.281 0.000 2.075 296 E HA -0.132 4.221 4.350 0.003 0.000 0.190 296 E C 1.594 178.246 176.600 0.087 0.000 0.969 296 E CA 0.988 57.483 56.400 0.157 0.000 0.815 296 E CB -0.001 29.779 29.700 0.133 0.000 0.776 296 E HN 0.230 nan 8.360 nan 0.000 0.457 297 D N 0.215 120.670 120.400 0.093 0.000 2.312 297 D HA -0.079 4.563 4.640 0.003 0.000 0.211 297 D C 1.898 178.161 176.300 -0.062 0.000 0.964 297 D CA 0.491 54.512 54.000 0.035 0.000 0.877 297 D CB 0.519 41.370 40.800 0.086 0.000 0.924 297 D HN 0.127 nan 8.370 nan 0.000 0.515 298 V N 0.643 120.454 119.914 -0.172 0.000 2.331 298 V HA -0.139 3.983 4.120 0.003 0.000 0.242 298 V C 2.470 178.415 176.094 -0.248 0.000 1.034 298 V CA 1.186 63.256 62.300 -0.383 0.000 1.027 298 V CB -0.459 30.784 31.823 -0.968 0.000 0.667 298 V HN 0.097 nan 8.190 nan 0.000 0.457 299 S N 0.881 116.504 115.700 -0.129 0.000 2.370 299 S HA -0.181 4.291 4.470 0.003 0.000 0.226 299 S C 1.810 176.442 174.600 0.053 0.000 1.033 299 S CA 2.045 60.298 58.200 0.089 0.000 1.011 299 S CB -0.408 62.924 63.200 0.219 0.000 0.852 299 S HN 0.820 nan 8.310 nan 0.000 0.457 300 T N -1.893 112.678 114.554 0.029 0.000 3.176 300 T HA 0.558 4.911 4.350 0.003 0.000 0.263 300 T C 0.928 175.633 174.700 0.007 0.000 1.021 300 T CA 0.349 62.466 62.100 0.029 0.000 0.905 300 T CB 0.823 69.709 68.868 0.030 0.000 1.057 300 T HN 0.328 nan 8.240 nan 0.000 0.558 301 G N 1.161 109.949 108.800 -0.020 0.000 2.522 301 G HA2 0.272 4.234 3.960 0.003 0.000 0.177 301 G HA3 0.272 4.234 3.960 0.003 0.000 0.177 301 G C 0.971 175.843 174.900 -0.046 0.000 1.298 301 G CA -0.185 44.893 45.100 -0.038 0.000 0.670 301 G HN 0.334 nan 8.290 nan 0.000 0.664 302 L N 1.124 122.305 121.223 -0.071 0.000 2.046 302 L HA -0.082 4.260 4.340 0.003 0.000 0.208 302 L C 2.966 179.808 176.870 -0.046 0.000 1.077 302 L CA 0.809 55.607 54.840 -0.070 0.000 0.747 302 L CB -0.619 41.376 42.059 -0.108 0.000 0.896 302 L HN 0.105 nan 8.230 nan 0.000 0.432 303 V N 0.391 120.280 119.914 -0.042 0.000 2.255 303 V HA -0.183 3.939 4.120 0.003 0.000 0.247 303 V C -0.165 175.936 176.094 0.013 0.000 1.051 303 V CA 2.219 64.517 62.300 -0.002 0.000 1.018 303 V CB -1.802 30.041 31.823 0.034 0.000 0.641 303 V HN 0.360 nan 8.190 nan 0.000 0.445 304 P HA -0.096 nan 4.420 nan 0.000 0.219 304 P C 1.998 179.312 177.300 0.023 0.000 1.150 304 P CA 1.337 64.451 63.100 0.023 0.000 0.814 304 P CB 0.000 31.713 31.700 0.021 0.000 0.787 305 L N -0.320 120.909 121.223 0.011 0.000 2.017 305 L HA -0.154 4.188 4.340 0.003 0.000 0.208 305 L C 2.853 179.737 176.870 0.023 0.000 1.073 305 L CA 1.928 56.777 54.840 0.016 0.000 0.745 305 L CB -1.187 40.868 42.059 -0.006 0.000 0.894 305 L HN 0.081 nan 8.230 nan 0.000 0.432 306 S N -0.527 115.179 115.700 0.011 0.000 2.359 306 S HA -0.200 4.272 4.470 0.003 0.000 0.224 306 S C 1.891 176.505 174.600 0.024 0.000 1.035 306 S CA 1.326 59.533 58.200 0.011 0.000 1.018 306 S CB -0.129 63.073 63.200 0.003 0.000 0.876 306 S HN 0.356 nan 8.310 nan 0.000 0.448 307 E N 0.880 121.098 120.200 0.030 0.000 2.051 307 E HA -0.108 4.244 4.350 0.003 0.000 0.192 307 E C 2.219 178.852 176.600 0.055 0.000 0.991 307 E CA 1.112 57.535 56.400 0.038 0.000 0.799 307 E CB -0.493 29.231 29.700 0.039 0.000 0.748 307 E HN 0.524 nan 8.360 nan 0.000 0.449 308 L N 0.344 121.611 121.223 0.074 0.000 2.017 308 L HA -0.143 4.199 4.340 0.003 0.000 0.208 308 L C 2.615 179.549 176.870 0.107 0.000 1.073 308 L CA 1.465 56.384 54.840 0.131 0.000 0.745 308 L CB -0.823 41.344 42.059 0.181 0.000 0.894 308 L HN 0.206 nan 8.230 nan 0.000 0.432 309 G N -0.689 108.150 108.800 0.065 0.000 2.440 309 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 309 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 309 G C 1.721 176.623 174.900 0.004 0.000 1.154 309 G CA 0.775 45.888 45.100 0.021 0.000 0.767 309 G HN 0.233 nan 8.290 nan 0.000 0.552 310 R N 0.339 120.848 120.500 0.016 0.000 2.096 310 R HA -0.076 4.267 4.340 0.003 0.000 0.240 310 R C 2.994 179.298 176.300 0.007 0.000 1.139 310 R CA 1.529 57.634 56.100 0.009 0.000 0.952 310 R CB -0.369 29.940 30.300 0.016 0.000 0.854 310 R HN 0.342 nan 8.270 nan 0.000 0.436 311 A N 0.297 123.133 122.820 0.026 0.000 1.851 311 A HA -0.159 4.163 4.320 0.003 0.000 0.216 311 A C 2.041 179.614 177.584 -0.019 0.000 1.195 311 A CA 1.955 54.008 52.037 0.027 0.000 0.622 311 A CB -0.886 18.163 19.000 0.082 0.000 0.831 311 A HN 0.339 nan 8.150 nan 0.000 0.444 312 V N -1.896 117.976 119.914 -0.070 0.000 3.623 312 V HA 0.078 4.200 4.120 0.003 0.000 0.274 312 V C 0.688 176.706 176.094 -0.126 0.000 1.244 312 V CA 0.823 63.014 62.300 -0.181 0.000 1.182 312 V CB -1.877 29.680 31.823 -0.444 0.000 0.925 312 V HN 0.737 nan 8.190 nan 0.000 0.462 313 N N -0.239 118.420 118.700 -0.069 0.000 2.725 313 N HA -0.175 4.567 4.740 0.003 0.000 0.251 313 N C -0.584 174.893 175.510 -0.056 0.000 1.031 313 N CA 0.574 53.593 53.050 -0.051 0.000 0.720 313 N CB -0.741 37.718 38.487 -0.046 0.000 0.930 313 N HN 0.491 nan 8.380 nan 0.000 0.543 314 V N 1.971 121.853 119.914 -0.054 0.000 2.409 314 V HA 0.465 4.588 4.120 0.003 0.000 0.291 314 V C -1.896 174.182 176.094 -0.027 0.000 1.020 314 V CA -1.190 61.081 62.300 -0.048 0.000 0.848 314 V CB 1.785 33.573 31.823 -0.059 0.000 0.990 314 V HN 0.166 nan 8.190 nan 0.000 0.430 315 P HA 0.285 nan 4.420 nan 0.000 0.271 315 P C -0.089 177.204 177.300 -0.012 0.000 1.216 315 P CA -0.052 63.039 63.100 -0.015 0.000 0.776 315 P CB 0.493 32.185 31.700 -0.014 0.000 0.881 316 T N -1.283 113.265 114.554 -0.009 0.000 3.732 316 T HA 0.252 4.604 4.350 0.003 0.000 0.234 316 T C -1.875 172.819 174.700 -0.010 0.000 1.146 316 T CA -1.502 60.593 62.100 -0.008 0.000 1.454 316 T CB 0.339 69.203 68.868 -0.006 0.000 0.910 316 T HN 0.165 nan 8.240 nan 0.000 0.640 317 P HA -0.084 nan 4.420 nan 0.000 0.216 317 P C 1.492 178.785 177.300 -0.011 0.000 1.150 317 P CA 0.713 63.807 63.100 -0.010 0.000 0.837 317 P CB 0.286 31.981 31.700 -0.009 0.000 0.786 318 L N -1.122 120.094 121.223 -0.011 0.000 2.068 318 L HA -0.067 4.275 4.340 0.003 0.000 0.204 318 L C 2.929 179.790 176.870 -0.016 0.000 1.076 318 L CA 1.003 55.836 54.840 -0.012 0.000 0.753 318 L CB -0.873 41.181 42.059 -0.009 0.000 0.910 318 L HN -0.185 nan 8.230 nan 0.000 0.439 319 I N 0.271 120.831 120.570 -0.017 0.000 2.151 319 I HA -0.350 3.822 4.170 0.003 0.000 0.243 319 I C 2.160 178.259 176.117 -0.029 0.000 1.080 319 I CA 1.409 62.694 61.300 -0.025 0.000 1.339 319 I CB -0.400 37.586 38.000 -0.023 0.000 1.039 319 I HN 0.308 nan 8.210 nan 0.000 0.409 320 D N 0.822 121.209 120.400 -0.021 0.000 2.144 320 D HA -0.157 4.485 4.640 0.003 0.000 0.199 320 D C 2.239 178.525 176.300 -0.024 0.000 0.984 320 D CA 1.567 55.555 54.000 -0.021 0.000 0.834 320 D CB -0.192 40.601 40.800 -0.012 0.000 0.955 320 D HN 0.396 nan 8.370 nan 0.000 0.465 321 A N 0.600 123.407 122.820 -0.022 0.000 1.902 321 A HA -0.123 4.199 4.320 0.003 0.000 0.217 321 A C 2.549 180.114 177.584 -0.032 0.000 1.181 321 A CA 1.168 53.192 52.037 -0.022 0.000 0.623 321 A CB -0.683 18.307 19.000 -0.016 0.000 0.818 321 A HN 0.144 nan 8.150 nan 0.000 0.443 322 V N -0.080 119.813 119.914 -0.036 0.000 2.307 322 V HA -0.242 3.880 4.120 0.003 0.000 0.245 322 V C 2.479 178.519 176.094 -0.090 0.000 1.045 322 V CA 1.829 64.099 62.300 -0.050 0.000 1.024 322 V CB -0.802 30.997 31.823 -0.039 0.000 0.651 322 V HN 0.611 nan 8.190 nan 0.000 0.449 323 L N 0.002 121.172 121.223 -0.088 0.000 1.990 323 L HA -0.255 4.087 4.340 0.003 0.000 0.213 323 L C 2.464 179.290 176.870 -0.073 0.000 1.072 323 L CA 2.166 56.941 54.840 -0.109 0.000 0.755 323 L CB -0.539 41.479 42.059 -0.070 0.000 0.889 323 L HN 0.382 nan 8.230 nan 0.000 0.432 324 D N -0.329 120.045 120.400 -0.043 0.000 2.144 324 D HA -0.192 4.450 4.640 0.003 0.000 0.199 324 D C 2.324 178.601 176.300 -0.038 0.000 0.984 324 D CA 1.172 55.157 54.000 -0.025 0.000 0.834 324 D CB -0.177 40.613 40.800 -0.016 0.000 0.955 324 D HN 0.356 nan 8.370 nan 0.000 0.465 325 L N 0.301 121.491 121.223 -0.054 0.000 2.056 325 L HA -0.088 4.254 4.340 0.003 0.000 0.207 325 L C 2.509 179.315 176.870 -0.107 0.000 1.078 325 L CA 0.631 55.435 54.840 -0.059 0.000 0.749 325 L CB -0.220 41.811 42.059 -0.045 0.000 0.901 325 L HN 0.005 nan 8.230 nan 0.000 0.433 326 I N -0.869 119.587 120.570 -0.189 0.000 2.226 326 I HA -0.275 3.897 4.170 0.003 0.000 0.245 326 I C 2.612 178.616 176.117 -0.188 0.000 1.100 326 I CA 1.048 62.125 61.300 -0.371 0.000 1.374 326 I CB -0.201 37.413 38.000 -0.644 0.000 1.057 326 I HN 0.171 nan 8.210 nan 0.000 0.413 327 S N 0.222 115.907 115.700 -0.025 0.000 2.370 327 S HA -0.178 4.294 4.470 0.003 0.000 0.226 327 S C 2.187 176.782 174.600 -0.009 0.000 1.033 327 S CA 1.825 60.077 58.200 0.088 0.000 1.011 327 S CB -0.187 63.075 63.200 0.104 0.000 0.852 327 S HN 0.381 nan 8.310 nan 0.000 0.457 328 S N 1.219 116.905 115.700 -0.024 0.000 2.414 328 S HA 0.083 4.556 4.470 0.003 0.000 0.227 328 S C 1.765 176.352 174.600 -0.022 0.000 1.022 328 S CA 0.452 58.639 58.200 -0.021 0.000 0.958 328 S CB -0.310 62.880 63.200 -0.017 0.000 0.797 328 S HN 0.362 nan 8.310 nan 0.000 0.493 329 L N 2.430 123.627 121.223 -0.042 0.000 2.046 329 L HA 0.065 4.407 4.340 0.003 0.000 0.208 329 L C 1.457 178.329 176.870 0.003 0.000 1.077 329 L CA 1.714 56.541 54.840 -0.022 0.000 0.747 329 L CB -0.383 41.645 42.059 -0.051 0.000 0.896 329 L HN 0.487 nan 8.230 nan 0.000 0.432 330 I N -5.186 115.373 120.570 -0.019 0.000 3.927 330 I HA 0.295 4.467 4.170 0.003 0.000 0.332 330 I C -0.435 175.691 176.117 0.014 0.000 1.485 330 I CA -0.285 61.034 61.300 0.032 0.000 1.131 330 I CB -0.286 37.753 38.000 0.065 0.000 1.092 330 I HN -0.019 nan 8.210 nan 0.000 0.410 331 D N 2.168 122.560 120.400 -0.013 0.000 2.689 331 D HA -0.144 4.498 4.640 0.003 0.000 0.237 331 D C -0.368 175.886 176.300 -0.076 0.000 1.148 331 D CA 1.173 55.156 54.000 -0.028 0.000 0.656 331 D CB -1.106 39.694 40.800 -0.001 0.000 1.050 331 D HN 0.497 nan 8.370 nan 0.000 0.426 332 T N 0.772 115.227 114.554 -0.165 0.000 2.881 332 T HA 0.129 4.481 4.350 0.003 0.000 0.291 332 T C -0.285 174.186 174.700 -0.382 0.000 0.990 332 T CA -0.714 61.162 62.100 -0.374 0.000 0.976 332 T CB 2.191 70.585 68.868 -0.790 0.000 0.970 332 T HN -0.098 nan 8.240 nan 0.000 0.438 333 D N 2.863 123.110 120.400 -0.255 0.000 2.508 333 D HA 0.157 4.799 4.640 0.003 0.000 0.224 333 D C 0.484 176.721 176.300 -0.104 0.000 1.171 333 D CA -0.587 53.340 54.000 -0.122 0.000 1.006 333 D CB -0.120 40.641 40.800 -0.065 0.000 1.073 333 D HN 0.383 nan 8.370 nan 0.000 0.513 334 F N 1.437 121.368 119.950 -0.032 0.000 2.293 334 F HA -0.024 4.505 4.527 0.003 0.000 0.300 334 F C 2.374 178.166 175.800 -0.013 0.000 1.086 334 F CA 0.700 58.684 58.000 -0.027 0.000 1.375 334 F CB -0.005 38.955 39.000 -0.066 0.000 1.045 334 F HN 0.237 nan 8.300 nan 0.000 0.516 335 R N -0.136 120.460 120.500 0.159 0.000 2.189 335 R HA -0.114 4.228 4.340 0.003 0.000 0.223 335 R C 1.963 178.304 176.300 0.068 0.000 1.092 335 R CA 1.035 57.190 56.100 0.093 0.000 0.989 335 R CB -0.152 30.182 30.300 0.058 0.000 0.876 335 R HN 0.253 nan 8.270 nan 0.000 0.457 336 K N 0.298 120.730 120.400 0.053 0.000 2.168 336 K HA -0.022 4.300 4.320 0.003 0.000 0.201 336 K C 1.540 178.165 176.600 0.042 0.000 1.049 336 K CA 0.819 57.126 56.287 0.034 0.000 0.974 336 K CB 0.361 32.868 32.500 0.012 0.000 0.792 336 K HN 0.078 nan 8.250 nan 0.000 0.463 337 E N 0.045 120.272 120.200 0.045 0.000 2.371 337 E HA 0.014 4.366 4.350 0.003 0.000 0.194 337 E C 0.882 177.549 176.600 0.111 0.000 1.012 337 E CA 0.090 56.525 56.400 0.057 0.000 0.860 337 E CB 0.449 30.158 29.700 0.015 0.000 0.811 337 E HN 0.254 nan 8.360 nan 0.000 0.502 338 G N 0.705 109.596 108.800 0.152 0.000 2.508 338 G HA2 0.163 4.125 3.960 0.003 0.000 0.278 338 G HA3 0.163 4.125 3.960 0.003 0.000 0.278 338 G C -0.337 174.622 174.900 0.097 0.000 1.389 338 G CA -0.700 44.493 45.100 0.154 0.000 1.050 338 G HN 0.016 nan 8.290 nan 0.000 0.522 339 R N 0.781 121.330 120.500 0.082 0.000 2.325 339 R HA 0.241 4.583 4.340 0.003 0.000 0.323 339 R C 0.428 176.760 176.300 0.053 0.000 1.177 339 R CA -0.041 56.098 56.100 0.065 0.000 1.018 339 R CB 0.017 30.354 30.300 0.063 0.000 1.070 339 R HN 0.630 nan 8.270 nan 0.000 0.495 340 T N -0.777 113.807 114.554 0.049 0.000 2.874 340 T HA 0.122 4.474 4.350 0.003 0.000 0.281 340 T C 1.498 176.220 174.700 0.037 0.000 0.994 340 T CA -1.033 61.092 62.100 0.041 0.000 1.015 340 T CB 0.926 69.817 68.868 0.038 0.000 1.028 340 T HN 0.147 nan 8.240 nan 0.000 0.523 341 L N 0.797 122.041 121.223 0.035 0.000 2.129 341 L HA -0.085 4.257 4.340 0.003 0.000 0.212 341 L C 2.679 179.566 176.870 0.028 0.000 1.087 341 L CA 2.166 57.026 54.840 0.034 0.000 0.757 341 L CB -1.647 40.435 42.059 0.037 0.000 0.896 341 L HN 1.030 nan 8.230 nan 0.000 0.434 342 E N 0.147 120.363 120.200 0.027 0.000 2.047 342 E HA -0.219 4.133 4.350 0.003 0.000 0.191 342 E C 2.012 178.625 176.600 0.021 0.000 0.987 342 E CA 1.312 57.725 56.400 0.022 0.000 0.799 342 E CB -0.097 29.615 29.700 0.019 0.000 0.752 342 E HN 0.374 nan 8.360 nan 0.000 0.449 343 K N 0.239 120.655 120.400 0.027 0.000 2.209 343 K HA -0.064 4.258 4.320 0.003 0.000 0.204 343 K C 1.984 178.603 176.600 0.031 0.000 1.048 343 K CA 1.125 57.430 56.287 0.029 0.000 0.940 343 K CB -0.066 32.458 32.500 0.040 0.000 0.729 343 K HN 0.305 nan 8.250 nan 0.000 0.451 344 L N -0.160 121.081 121.223 0.030 0.000 2.558 344 L HA 0.108 4.450 4.340 0.003 0.000 0.225 344 L C 0.937 177.819 176.870 0.019 0.000 1.128 344 L CA 0.209 55.066 54.840 0.028 0.000 0.868 344 L CB -0.178 41.895 42.059 0.024 0.000 1.006 344 L HN 0.360 nan 8.230 nan 0.000 0.454 345 G N 0.916 109.726 108.800 0.016 0.000 2.198 345 G HA2 -0.270 3.692 3.960 0.003 0.000 0.257 345 G HA3 -0.270 3.692 3.960 0.003 0.000 0.257 345 G C 0.456 175.364 174.900 0.012 0.000 1.042 345 G CA 0.229 45.336 45.100 0.011 0.000 0.791 345 G HN 0.375 nan 8.290 nan 0.000 0.502 346 L N -0.107 121.126 121.223 0.018 0.000 2.858 346 L HA 0.307 4.649 4.340 0.003 0.000 0.251 346 L C 1.480 178.367 176.870 0.029 0.000 1.149 346 L CA -0.100 54.755 54.840 0.023 0.000 0.955 346 L CB 0.577 42.652 42.059 0.027 0.000 1.289 346 L HN 0.237 nan 8.230 nan 0.000 0.542 347 S N 0.782 116.496 115.700 0.024 0.000 2.575 347 S HA 0.240 4.712 4.470 0.003 0.000 0.295 347 S C 1.306 175.919 174.600 0.021 0.000 1.267 347 S CA 1.044 59.257 58.200 0.022 0.000 1.074 347 S CB 0.324 63.534 63.200 0.017 0.000 0.829 347 S HN 0.682 nan 8.310 nan 0.000 0.497 348 G N 3.409 112.222 108.800 0.022 0.000 2.153 348 G HA2 -0.217 3.745 3.960 0.003 0.000 0.252 348 G HA3 -0.217 3.745 3.960 0.003 0.000 0.252 348 G C -0.021 174.893 174.900 0.023 0.000 0.994 348 G CA 0.184 45.296 45.100 0.020 0.000 0.698 348 G HN 0.618 nan 8.290 nan 0.000 0.521 349 L N 1.344 122.586 121.223 0.032 0.000 2.325 349 L HA 0.566 4.908 4.340 0.003 0.000 0.279 349 L C 1.395 178.293 176.870 0.047 0.000 1.054 349 L CA -0.327 54.536 54.840 0.039 0.000 0.804 349 L CB 1.436 43.523 42.059 0.046 0.000 1.200 349 L HN 0.354 nan 8.230 nan 0.000 0.436 350 T N -1.058 113.522 114.554 0.043 0.000 2.849 350 T HA 0.316 4.668 4.350 0.003 0.000 0.284 350 T C 1.286 176.026 174.700 0.066 0.000 1.004 350 T CA -0.129 61.994 62.100 0.038 0.000 1.021 350 T CB 1.554 70.436 68.868 0.024 0.000 1.013 350 T HN 0.655 nan 8.240 nan 0.000 0.527 351 A N 1.244 124.089 122.820 0.042 0.000 1.940 351 A HA -0.070 4.252 4.320 0.003 0.000 0.221 351 A C 2.577 180.247 177.584 0.144 0.000 1.190 351 A CA 2.398 54.471 52.037 0.061 0.000 0.647 351 A CB -1.576 17.364 19.000 -0.100 0.000 0.821 351 A HN 1.277 nan 8.150 nan 0.000 0.457 352 A N -1.069 121.799 122.820 0.079 0.000 1.970 352 A HA 0.263 4.585 4.320 0.003 0.000 0.216 352 A C 2.372 180.004 177.584 0.080 0.000 1.170 352 A CA 1.602 53.688 52.037 0.081 0.000 0.645 352 A CB -1.160 17.867 19.000 0.044 0.000 0.816 352 A HN 0.754 nan 8.150 nan 0.000 0.447 353 G N 0.263 109.105 108.800 0.069 0.000 2.408 353 G HA2 -0.164 3.798 3.960 0.003 0.000 0.217 353 G HA3 -0.164 3.798 3.960 0.003 0.000 0.217 353 G C 1.485 176.424 174.900 0.064 0.000 1.150 353 G CA 1.114 46.246 45.100 0.055 0.000 0.776 353 G HN 0.471 nan 8.290 nan 0.000 0.542 354 I N -0.219 120.414 120.570 0.104 0.000 2.315 354 I HA -0.105 4.067 4.170 0.003 0.000 0.248 354 I C 2.953 179.102 176.117 0.052 0.000 1.117 354 I CA 0.720 62.075 61.300 0.091 0.000 1.404 354 I CB -0.208 37.896 38.000 0.174 0.000 1.071 354 I HN 0.055 nan 8.210 nan 0.000 0.419 355 R N 0.415 120.985 120.500 0.115 0.000 2.092 355 R HA -0.095 4.247 4.340 0.003 0.000 0.231 355 R C 2.444 178.764 176.300 0.033 0.000 1.119 355 R CA 1.433 57.578 56.100 0.074 0.000 0.970 355 R CB -0.161 30.223 30.300 0.139 0.000 0.864 355 R HN 0.279 nan 8.270 nan 0.000 0.440 356 S N 0.377 116.101 115.700 0.040 0.000 2.423 356 S HA -0.065 4.407 4.470 0.003 0.000 0.231 356 S C 1.851 176.456 174.600 0.007 0.000 1.014 356 S CA 0.968 59.181 58.200 0.022 0.000 0.965 356 S CB 0.073 63.287 63.200 0.024 0.000 0.785 356 S HN 0.437 nan 8.310 nan 0.000 0.495 357 A N 1.108 123.931 122.820 0.005 0.000 2.067 357 A HA -0.004 4.318 4.320 0.003 0.000 0.219 357 A C 2.201 179.773 177.584 -0.019 0.000 1.158 357 A CA 1.423 53.457 52.037 -0.006 0.000 0.661 357 A CB -0.571 18.427 19.000 -0.003 0.000 0.801 357 A HN 0.549 nan 8.150 nan 0.000 0.452 358 V N -2.938 116.958 119.914 -0.030 0.000 3.590 358 V HA 0.208 4.331 4.120 0.003 0.000 0.265 358 V C 0.573 176.646 176.094 -0.035 0.000 1.239 358 V CA 0.427 62.701 62.300 -0.044 0.000 1.117 358 V CB -0.414 31.366 31.823 -0.073 0.000 0.818 358 V HN 0.348 nan 8.190 nan 0.000 0.451 359 E N 0.000 120.187 120.200 -0.021 0.000 2.725 359 E HA 0.000 4.352 4.350 0.003 0.000 0.291 359 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 359 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440