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 3a21_1_B DATA FIRST_RESID 47 DATA SEQUENCE TTRQITVPSA PMGWASWNSF AAKIDYSVIK KQVDAFVAAG LPAAGYTYIN DATA SEQUENCE IDEGWWQGTR DSAGNITVDT AEWPGGMSAI TAYIHSKGLK AGIYTDAGKD DATA SEQUENCE GcGYYYPTGR PAAPGSGSEG HYDQDMLQFS TWGFDFVKVD WcGGDAEGLD DATA SEQUENCE AATTYKSISD AVGRAAATTG RPLTLSICNW GYQNPWNWAA GQAPLWRTST DATA SEQUENCE DIIYYGNQPS MTSLLSNFDQ TLHPTAQHTG YYNDPDMLMV GMDGFTAAQN DATA SEQUENCE RTHMNLWAIS GAPLLAGNDL TTMTSETAGI LKNPEVIAVD QDSRGLQGVK DATA SEQUENCE VAEDTTGLQA YGKVLSGTGN RAVVLLNRTS AAHDITVRWS DLGLTNASAT DATA SEQUENCE VRDLWARQNV GTSATGYTAS VPAGGSVMLT VTGGTEAAGG AYAATSTGRY DATA SEQUENCE TGVTAASTGL NVVDVAYTNN TSSARTATLQ VNGQTATTVS FPPTGASAGT DATA SEQUENCE VSVEVSLSKG SANTLALSGG PATEGITVRP LPGTNGALVT GKQSGRcADI DATA SEQUENCE YNNTITNGTQ AELWDcNGGP NQSWTYTSRK ELVLYGNKcL DAYNLGTTNG DATA SEQUENCE TKVVIWDcNG QANQKWNINS DGTITNVNAG LcLDAYNAAT ANGTSLVLWS DATA SEQUENCE cGTGDNQKWT VT 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 47 T HA 0.000 nan 4.350 nan 0.000 0.228 47 T C 0.000 174.700 174.700 0.000 0.000 1.109 47 T CA 0.000 62.100 62.100 0.001 0.000 1.349 47 T CB 0.000 68.869 68.868 0.001 0.000 0.612 48 T N 3.011 117.567 114.554 0.003 0.000 2.946 48 T HA 0.291 4.638 4.350 -0.004 0.000 0.311 48 T C 0.992 175.692 174.700 0.001 0.000 1.063 48 T CA -0.359 61.741 62.100 0.001 0.000 1.139 48 T CB 0.038 68.910 68.868 0.006 0.000 0.994 48 T HN 0.847 nan 8.240 nan 0.000 0.547 49 R N 2.801 123.296 120.500 -0.007 0.000 2.590 49 R HA 0.145 4.482 4.340 -0.004 0.000 0.274 49 R C -0.438 175.864 176.300 0.005 0.000 1.061 49 R CA -0.345 55.751 56.100 -0.005 0.000 1.081 49 R CB 0.409 30.701 30.300 -0.014 0.000 0.984 49 R HN 0.585 nan 8.270 nan 0.000 0.448 50 Q N 2.423 122.231 119.800 0.012 0.000 2.267 50 Q HA 0.287 4.624 4.340 -0.004 0.000 0.255 50 Q C -0.323 175.698 176.000 0.034 0.000 0.923 50 Q CA -0.656 55.165 55.803 0.029 0.000 0.925 50 Q CB 1.522 30.273 28.738 0.022 0.000 1.195 50 Q HN 0.457 nan 8.270 nan 0.000 0.417 51 I N 2.594 123.204 120.570 0.066 0.000 2.371 51 I HA 0.103 4.271 4.170 -0.004 0.000 0.290 51 I C 0.499 176.655 176.117 0.064 0.000 1.028 51 I CA -0.152 61.195 61.300 0.077 0.000 1.345 51 I CB 0.942 39.035 38.000 0.155 0.000 1.407 51 I HN 0.557 nan 8.210 nan 0.000 0.501 52 T N 6.642 121.222 114.554 0.045 0.000 2.888 52 T HA 0.296 4.643 4.350 -0.004 0.000 0.301 52 T C 0.380 175.099 174.700 0.032 0.000 1.001 52 T CA -0.248 61.871 62.100 0.033 0.000 1.147 52 T CB 0.745 69.629 68.868 0.025 0.000 0.931 52 T HN 0.505 nan 8.240 nan 0.000 0.541 53 V N 2.160 122.085 119.914 0.018 0.000 2.850 53 V HA 0.727 4.845 4.120 -0.004 0.000 0.315 53 V C -2.695 173.412 176.094 0.023 0.000 1.064 53 V CA -2.997 59.300 62.300 -0.006 0.000 0.979 53 V CB 0.909 32.697 31.823 -0.058 0.000 1.039 53 V HN 0.531 nan 8.190 nan 0.000 0.452 54 P HA 0.269 nan 4.420 nan 0.000 0.269 54 P C -0.271 177.127 177.300 0.165 0.000 1.209 54 P CA 0.333 63.472 63.100 0.067 0.000 0.776 54 P CB 0.440 32.169 31.700 0.048 0.000 0.876 55 S N 0.743 116.502 115.700 0.097 0.000 2.669 55 S HA 0.587 5.054 4.470 -0.004 0.000 0.270 55 S C 0.143 174.616 174.600 -0.210 0.000 1.225 55 S CA -0.617 57.577 58.200 -0.010 0.000 0.991 55 S CB 0.866 64.030 63.200 -0.060 0.000 0.987 55 S HN 0.585 nan 8.310 nan 0.000 0.552 56 A N 1.991 124.368 122.820 -0.737 0.000 2.407 56 A HA 0.498 4.816 4.320 -0.004 0.000 0.248 56 A C -2.488 174.961 177.584 -0.226 0.000 1.082 56 A CA -1.224 50.395 52.037 -0.697 0.000 0.785 56 A CB -0.792 17.637 19.000 -0.951 0.000 1.020 56 A HN 0.476 nan 8.150 nan 0.000 0.489 57 P HA 0.205 nan 4.420 nan 0.000 0.267 57 P C -0.560 176.773 177.300 0.055 0.000 1.200 57 P CA 0.598 63.741 63.100 0.072 0.000 0.772 57 P CB 0.374 32.080 31.700 0.010 0.000 0.855 58 M N 1.688 121.378 119.600 0.151 0.000 2.464 58 M HA 0.700 5.177 4.480 -0.004 0.000 0.308 58 M C 0.413 176.918 176.300 0.343 0.000 1.127 58 M CA -0.051 55.298 55.300 0.081 0.000 0.913 58 M CB 2.703 35.152 32.600 -0.251 0.000 1.689 58 M HN 0.600 nan 8.290 nan 0.000 0.445 59 G N 1.312 110.424 108.800 0.521 0.000 2.452 59 G HA2 0.321 4.279 3.960 -0.004 0.000 0.224 59 G HA3 0.321 4.279 3.960 -0.004 0.000 0.224 59 G C -2.959 172.353 174.900 0.686 0.000 1.208 59 G CA -0.706 44.804 45.100 0.683 0.000 0.946 59 G HN 0.769 nan 8.290 nan 0.000 0.481 60 W N 0.630 122.157 121.300 0.378 0.000 3.127 60 W HA 0.791 5.448 4.660 -0.005 0.000 0.330 60 W C -0.626 175.976 176.519 0.138 0.000 1.187 60 W CA -0.135 57.366 57.345 0.259 0.000 1.198 60 W CB 1.896 31.576 29.460 0.368 0.000 1.408 60 W HN 1.185 nan 8.180 nan 0.000 0.529 61 A N 2.244 124.551 122.820 -0.856 0.000 2.435 61 A HA 0.508 4.826 4.320 -0.004 0.000 0.304 61 A C 0.413 177.126 177.584 -1.453 0.000 1.064 61 A CA -0.041 51.464 52.037 -0.887 0.000 0.727 61 A CB 1.586 20.373 19.000 -0.355 0.000 1.284 61 A HN 1.045 nan 8.150 nan 0.000 0.415 62 S N 0.492 115.642 115.700 -0.917 0.000 2.522 62 S HA -0.105 4.363 4.470 -0.004 0.000 0.227 62 S C 1.374 175.970 174.600 -0.007 0.000 0.986 62 S CA 0.739 58.669 58.200 -0.449 0.000 0.929 62 S CB -0.334 62.879 63.200 0.021 0.000 0.769 62 S HN 0.849 nan 8.310 nan 0.000 0.529 63 W N 2.829 123.993 121.300 -0.228 0.000 2.378 63 W HA -0.108 4.549 4.660 -0.005 0.000 0.313 63 W C 1.289 177.755 176.519 -0.087 0.000 1.197 63 W CA 1.253 58.515 57.345 -0.138 0.000 1.304 63 W CB -0.509 28.850 29.460 -0.168 0.000 1.148 63 W HN 0.314 nan 8.180 nan 0.000 0.494 64 N N 0.263 118.888 118.700 -0.126 0.000 2.205 64 N HA -0.139 4.599 4.740 -0.004 0.000 0.186 64 N C 1.713 177.094 175.510 -0.215 0.000 1.015 64 N CA 2.005 54.946 53.050 -0.182 0.000 0.862 64 N CB -0.682 37.754 38.487 -0.084 0.000 0.986 64 N HN -0.020 nan 8.380 nan 0.000 0.429 65 S N -1.361 114.221 115.700 -0.196 0.000 2.502 65 S HA 0.264 4.731 4.470 -0.004 0.000 0.215 65 S C 0.654 174.900 174.600 -0.590 0.000 1.009 65 S CA -0.090 57.894 58.200 -0.360 0.000 0.908 65 S CB 0.370 63.326 63.200 -0.407 0.000 0.801 65 S HN 0.235 nan 8.310 nan 0.000 0.505 66 F N 0.925 120.801 119.950 -0.124 0.000 2.784 66 F HA 0.546 5.071 4.527 -0.004 0.000 0.323 66 F C 1.339 176.806 175.800 -0.555 0.000 1.085 66 F CA 0.036 57.935 58.000 -0.169 0.000 1.196 66 F CB -0.216 38.772 39.000 -0.019 0.000 1.053 66 F HN 0.121 nan 8.300 nan 0.000 0.578 67 A N 1.557 123.853 122.820 -0.874 0.000 5.481 67 A HA -0.309 4.009 4.320 -0.004 0.000 0.318 67 A C 1.824 179.140 177.584 -0.446 0.000 1.837 67 A CA 1.676 52.837 52.037 -1.460 0.000 0.717 67 A CB -1.762 16.114 19.000 -1.874 0.000 1.349 67 A HN 0.753 nan 8.150 nan 0.000 0.388 68 A N -0.806 121.884 122.820 -0.217 0.000 2.238 68 A HA 0.279 4.596 4.320 -0.004 0.000 0.208 68 A C 1.050 178.684 177.584 0.083 0.000 1.177 68 A CA 1.274 53.374 52.037 0.106 0.000 0.804 68 A CB -0.404 18.690 19.000 0.156 0.000 0.823 68 A HN 0.529 nan 8.150 nan 0.000 0.482 69 K N 1.439 121.846 120.400 0.011 0.000 2.737 69 K HA 0.294 4.612 4.320 -0.004 0.000 0.251 69 K C -0.508 176.142 176.600 0.084 0.000 1.280 69 K CA 0.078 56.403 56.287 0.064 0.000 1.219 69 K CB -0.720 31.823 32.500 0.072 0.000 1.587 69 K HN 0.725 nan 8.250 nan 0.000 0.279 70 I N -1.946 118.685 120.570 0.102 0.000 2.646 70 I HA 0.559 4.727 4.170 -0.004 0.000 0.299 70 I C -0.823 175.295 176.117 0.002 0.000 1.036 70 I CA -0.995 60.344 61.300 0.066 0.000 1.074 70 I CB 2.023 40.159 38.000 0.227 0.000 1.258 70 I HN 0.060 nan 8.210 nan 0.000 0.430 71 D N 2.436 122.658 120.400 -0.297 0.000 2.768 71 D HA 0.128 4.765 4.640 -0.004 0.000 0.327 71 D C 0.266 175.941 176.300 -1.042 0.000 1.302 71 D CA -0.704 52.737 54.000 -0.932 0.000 0.897 71 D CB 0.453 40.886 40.800 -0.611 0.000 1.420 71 D HN 0.608 nan 8.370 nan 0.000 0.494 72 Y N 0.913 120.404 120.300 -1.349 0.000 2.114 72 Y HA -0.248 4.300 4.550 -0.004 0.000 0.282 72 Y C 2.447 178.124 175.900 -0.372 0.000 1.165 72 Y CA 3.576 61.320 58.100 -0.592 0.000 1.148 72 Y CB -0.372 37.881 38.460 -0.346 0.000 0.972 72 Y HN 0.466 nan 8.280 nan 0.000 0.504 73 S N -1.070 114.536 115.700 -0.157 0.000 2.368 73 S HA -0.188 4.280 4.470 -0.004 0.000 0.225 73 S C 1.992 176.435 174.600 -0.262 0.000 1.030 73 S CA 1.546 59.648 58.200 -0.162 0.000 0.999 73 S CB -1.256 61.882 63.200 -0.104 0.000 0.844 73 S HN 0.260 nan 8.310 nan 0.000 0.459 74 V N 2.367 122.104 119.914 -0.294 0.000 2.295 74 V HA -0.126 3.991 4.120 -0.004 0.000 0.246 74 V C 2.606 178.486 176.094 -0.358 0.000 1.049 74 V CA 1.611 63.696 62.300 -0.358 0.000 1.024 74 V CB -0.744 30.802 31.823 -0.462 0.000 0.648 74 V HN 0.462 nan 8.190 nan 0.000 0.447 75 I N 0.170 120.570 120.570 -0.283 0.000 2.252 75 I HA -0.215 3.953 4.170 -0.004 0.000 0.245 75 I C 2.425 178.349 176.117 -0.323 0.000 1.102 75 I CA 1.690 62.870 61.300 -0.200 0.000 1.385 75 I CB -1.282 36.712 38.000 -0.011 0.000 1.064 75 I HN 0.397 nan 8.210 nan 0.000 0.414 76 K N 1.616 121.721 120.400 -0.491 0.000 2.032 76 K HA -0.223 4.095 4.320 -0.004 0.000 0.209 76 K C 2.119 178.540 176.600 -0.299 0.000 1.048 76 K CA 1.713 57.663 56.287 -0.560 0.000 0.927 76 K CB 0.010 32.014 32.500 -0.827 0.000 0.712 76 K HN 0.207 nan 8.250 nan 0.000 0.441 77 K N -0.016 120.224 120.400 -0.267 0.000 2.097 77 K HA -0.139 4.178 4.320 -0.004 0.000 0.206 77 K C 2.366 178.848 176.600 -0.198 0.000 1.049 77 K CA 1.371 57.550 56.287 -0.180 0.000 0.933 77 K CB 0.029 32.442 32.500 -0.145 0.000 0.717 77 K HN 0.215 nan 8.250 nan 0.000 0.442 78 Q N 0.330 119.941 119.800 -0.315 0.000 2.079 78 Q HA -0.094 4.244 4.340 -0.004 0.000 0.200 78 Q C 2.320 178.083 176.000 -0.394 0.000 0.974 78 Q CA 1.046 56.553 55.803 -0.494 0.000 0.840 78 Q CB -0.330 27.803 28.738 -1.008 0.000 0.898 78 Q HN 0.144 nan 8.270 nan 0.000 0.430 79 V N 2.158 121.897 119.914 -0.291 0.000 2.287 79 V HA -0.258 3.860 4.120 -0.004 0.000 0.248 79 V C 1.769 177.839 176.094 -0.040 0.000 1.053 79 V CA 2.135 64.332 62.300 -0.171 0.000 1.027 79 V CB -0.589 31.208 31.823 -0.044 0.000 0.646 79 V HN 0.256 nan 8.190 nan 0.000 0.447 80 D N 0.324 120.720 120.400 -0.007 0.000 2.117 80 D HA -0.126 4.511 4.640 -0.004 0.000 0.197 80 D C 2.189 178.490 176.300 0.001 0.000 0.987 80 D CA 1.674 55.687 54.000 0.022 0.000 0.829 80 D CB -0.335 40.482 40.800 0.027 0.000 0.961 80 D HN 0.465 nan 8.370 nan 0.000 0.460 81 A N 0.267 123.064 122.820 -0.039 0.000 1.930 81 A HA -0.126 4.191 4.320 -0.004 0.000 0.217 81 A C 2.074 179.645 177.584 -0.023 0.000 1.175 81 A CA 0.705 52.713 52.037 -0.048 0.000 0.627 81 A CB -0.931 18.015 19.000 -0.091 0.000 0.815 81 A HN 0.200 nan 8.150 nan 0.000 0.443 82 F N 0.858 120.687 119.950 -0.202 0.000 2.091 82 F HA -0.218 4.307 4.527 -0.004 0.000 0.299 82 F C 2.282 178.019 175.800 -0.105 0.000 1.103 82 F CA 2.200 60.093 58.000 -0.178 0.000 1.228 82 F CB -0.350 38.532 39.000 -0.195 0.000 0.984 82 F HN 0.043 nan 8.300 nan 0.000 0.477 83 V N 0.233 120.298 119.914 0.252 0.000 2.307 83 V HA -0.276 3.841 4.120 -0.004 0.000 0.245 83 V C 2.703 178.821 176.094 0.040 0.000 1.045 83 V CA 1.774 64.160 62.300 0.144 0.000 1.024 83 V CB -1.539 30.332 31.823 0.080 0.000 0.651 83 V HN 0.472 nan 8.190 nan 0.000 0.449 84 A N -0.042 122.787 122.820 0.014 0.000 1.972 84 A HA -0.071 4.247 4.320 -0.004 0.000 0.219 84 A C 2.265 179.829 177.584 -0.034 0.000 1.169 84 A CA 1.865 53.895 52.037 -0.011 0.000 0.635 84 A CB -0.591 18.400 19.000 -0.015 0.000 0.810 84 A HN 0.592 nan 8.150 nan 0.000 0.446 85 A N -1.770 121.012 122.820 -0.064 0.000 2.206 85 A HA 0.385 4.703 4.320 -0.004 0.000 0.211 85 A C 1.877 179.397 177.584 -0.107 0.000 1.158 85 A CA 1.252 53.227 52.037 -0.103 0.000 0.761 85 A CB -0.949 17.950 19.000 -0.168 0.000 0.801 85 A HN 1.885 nan 8.150 nan 0.000 0.473 86 G N -0.845 107.907 108.800 -0.080 0.000 2.153 86 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.252 86 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.252 86 G C 0.798 175.647 174.900 -0.085 0.000 0.994 86 G CA 0.512 45.579 45.100 -0.055 0.000 0.698 86 G HN 0.433 nan 8.290 nan 0.000 0.521 87 L N -0.314 120.775 121.223 -0.223 0.000 2.079 87 L HA -0.077 4.261 4.340 -0.004 0.000 0.210 87 L C 0.491 177.349 176.870 -0.021 0.000 1.081 87 L CA 2.005 56.646 54.840 -0.331 0.000 0.752 87 L CB -1.265 40.146 42.059 -1.080 0.000 0.896 87 L HN 0.224 nan 8.230 nan 0.000 0.433 88 P HA -0.184 nan 4.420 nan 0.000 0.215 88 P C 1.469 178.833 177.300 0.107 0.000 1.153 88 P CA 1.800 65.018 63.100 0.197 0.000 0.853 88 P CB -0.002 31.813 31.700 0.193 0.000 0.788 89 A N -0.301 122.556 122.820 0.062 0.000 2.067 89 A HA -0.013 4.304 4.320 -0.004 0.000 0.219 89 A C 2.181 179.786 177.584 0.034 0.000 1.158 89 A CA 1.704 53.763 52.037 0.036 0.000 0.661 89 A CB -1.378 17.633 19.000 0.018 0.000 0.801 89 A HN 0.208 nan 8.150 nan 0.000 0.452 90 A N -2.165 120.697 122.820 0.069 0.000 2.169 90 A HA 0.414 4.732 4.320 -0.004 0.000 0.212 90 A C 1.755 179.333 177.584 -0.009 0.000 1.153 90 A CA 1.412 53.491 52.037 0.070 0.000 0.756 90 A CB -0.448 18.662 19.000 0.184 0.000 0.813 90 A HN 1.685 nan 8.150 nan 0.000 0.471 91 G N -2.786 106.017 108.800 0.005 0.000 2.260 91 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.179 91 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.179 91 G C -0.055 174.797 174.900 -0.079 0.000 1.002 91 G CA -0.186 44.866 45.100 -0.080 0.000 0.677 91 G HN 0.308 nan 8.290 nan 0.000 0.486 92 Y N 1.737 122.073 120.300 0.060 0.000 2.544 92 Y HA 0.439 4.986 4.550 -0.005 0.000 0.330 92 Y C 1.804 177.917 175.900 0.356 0.000 1.136 92 Y CA 1.431 59.639 58.100 0.179 0.000 1.417 92 Y CB 1.218 39.666 38.460 -0.019 0.000 1.229 92 Y HN 0.070 nan 8.280 nan 0.000 0.532 93 T N 1.185 115.969 114.554 0.384 0.000 3.115 93 T HA 0.110 4.457 4.350 -0.004 0.000 0.256 93 T C -0.610 174.013 174.700 -0.128 0.000 0.970 93 T CA -0.079 62.051 62.100 0.051 0.000 1.010 93 T CB -0.017 68.733 68.868 -0.196 0.000 1.151 93 T HN 0.244 nan 8.240 nan 0.000 0.479 94 Y N 1.668 122.034 120.300 0.109 0.000 2.308 94 Y HA 0.496 5.043 4.550 -0.005 0.000 0.329 94 Y C 0.147 176.025 175.900 -0.037 0.000 1.111 94 Y CA -1.192 56.896 58.100 -0.020 0.000 1.179 94 Y CB 0.612 38.970 38.460 -0.169 0.000 1.201 94 Y HN 0.043 nan 8.280 nan 0.000 0.483 95 I N 4.488 125.098 120.570 0.067 0.000 2.371 95 I HA 0.195 4.362 4.170 -0.004 0.000 0.282 95 I C -0.835 175.385 176.117 0.171 0.000 1.031 95 I CA -0.783 60.591 61.300 0.123 0.000 1.180 95 I CB 0.600 38.575 38.000 -0.041 0.000 1.336 95 I HN 0.602 nan 8.210 nan 0.000 0.467 96 N N 7.339 126.122 118.700 0.139 0.000 2.437 96 N HA 0.435 5.173 4.740 -0.004 0.000 0.259 96 N C -0.208 175.319 175.510 0.029 0.000 0.983 96 N CA -0.366 52.684 53.050 0.001 0.000 0.937 96 N CB 1.995 40.352 38.487 -0.217 0.000 1.122 96 N HN 0.437 nan 8.380 nan 0.000 0.499 97 I N 1.374 121.972 120.570 0.047 0.000 2.379 97 I HA 0.073 4.241 4.170 -0.004 0.000 0.290 97 I C 1.132 177.266 176.117 0.028 0.000 1.063 97 I CA -0.028 61.300 61.300 0.046 0.000 1.351 97 I CB 0.483 38.449 38.000 -0.056 0.000 1.410 97 I HN 0.381 nan 8.210 nan 0.000 0.505 98 D N 5.292 125.729 120.400 0.061 0.000 2.481 98 D HA 0.089 4.727 4.640 -0.004 0.000 0.283 98 D C 0.058 176.295 176.300 -0.105 0.000 1.192 98 D CA -0.462 53.480 54.000 -0.098 0.000 1.100 98 D CB 0.755 41.500 40.800 -0.092 0.000 1.166 98 D HN 0.526 nan 8.370 nan 0.000 0.584 99 E N -1.223 118.626 120.200 -0.586 0.000 2.452 99 E HA 0.216 4.564 4.350 -0.004 0.000 0.261 99 E C 0.150 176.889 176.600 0.233 0.000 0.987 99 E CA 0.762 57.014 56.400 -0.247 0.000 0.926 99 E CB 0.273 29.755 29.700 -0.364 0.000 0.934 99 E HN 0.637 nan 8.360 nan 0.000 0.452 100 G N 4.518 113.473 108.800 0.259 0.000 2.260 100 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.179 100 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.179 100 G C 0.502 175.623 174.900 0.369 0.000 1.002 100 G CA 0.167 45.430 45.100 0.271 0.000 0.677 100 G HN 0.713 nan 8.290 nan 0.000 0.486 101 W N -0.580 120.919 121.300 0.331 0.000 2.658 101 W HA 0.510 5.168 4.660 -0.005 0.000 0.263 101 W C 0.281 176.986 176.519 0.309 0.000 1.274 101 W CA 0.519 58.053 57.345 0.315 0.000 1.343 101 W CB -0.157 29.200 29.460 -0.171 0.000 1.106 101 W HN 0.289 nan 8.180 nan 0.000 0.615 102 W N 3.438 124.253 121.300 -0.808 0.000 2.781 102 W HA 0.347 5.004 4.660 -0.005 0.000 0.333 102 W C 0.389 176.687 176.519 -0.368 0.000 1.047 102 W CA -1.442 55.408 57.345 -0.824 0.000 1.236 102 W CB 1.215 29.633 29.460 -1.737 0.000 1.394 102 W HN -0.271 nan 8.180 nan 0.000 0.466 103 Q N 3.811 123.420 119.800 -0.318 0.000 2.246 103 Q HA 0.269 4.607 4.340 -0.004 0.000 0.202 103 Q C 1.344 176.972 176.000 -0.620 0.000 0.883 103 Q CA 0.620 56.206 55.803 -0.362 0.000 0.952 103 Q CB 0.583 29.258 28.738 -0.104 0.000 1.078 103 Q HN 1.050 nan 8.270 nan 0.000 0.493 104 G N 1.055 109.019 108.800 -1.393 0.000 2.176 104 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.232 104 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.232 104 G C 0.406 175.102 174.900 -0.339 0.000 0.986 104 G CA 0.327 44.685 45.100 -1.238 0.000 0.643 104 G HN 0.430 nan 8.290 nan 0.000 0.522 105 T N -0.906 113.661 114.554 0.022 0.000 2.907 105 T HA 0.704 5.052 4.350 -0.004 0.000 0.298 105 T C 0.216 175.140 174.700 0.374 0.000 1.017 105 T CA -0.126 62.095 62.100 0.201 0.000 1.118 105 T CB 1.992 70.964 68.868 0.173 0.000 0.948 105 T HN 0.560 nan 8.240 nan 0.000 0.531 106 R N 1.359 121.974 120.500 0.191 0.000 2.771 106 R HA 0.467 4.804 4.340 -0.004 0.000 0.274 106 R C -0.704 175.646 176.300 0.084 0.000 0.987 106 R CA -1.029 55.148 56.100 0.128 0.000 0.908 106 R CB 1.450 31.779 30.300 0.048 0.000 1.213 106 R HN 0.881 nan 8.270 nan 0.000 0.468 107 D N -0.193 120.247 120.400 0.067 0.000 2.447 107 D HA -0.011 4.626 4.640 -0.004 0.000 0.265 107 D C 0.898 177.223 176.300 0.043 0.000 1.250 107 D CA -0.423 53.611 54.000 0.056 0.000 1.046 107 D CB 0.410 41.244 40.800 0.057 0.000 1.095 107 D HN 0.422 nan 8.370 nan 0.000 0.555 108 S N -1.324 114.398 115.700 0.038 0.000 2.442 108 S HA -0.105 4.362 4.470 -0.004 0.000 0.236 108 S C 1.736 176.356 174.600 0.032 0.000 1.007 108 S CA 0.641 58.860 58.200 0.032 0.000 0.965 108 S CB -0.708 62.508 63.200 0.026 0.000 0.773 108 S HN 0.669 nan 8.310 nan 0.000 0.504 109 A N 0.462 123.300 122.820 0.030 0.000 2.275 109 A HA 0.610 4.927 4.320 -0.004 0.000 0.212 109 A C 1.710 179.319 177.584 0.042 0.000 1.201 109 A CA 0.429 52.482 52.037 0.027 0.000 0.843 109 A CB -0.899 18.110 19.000 0.014 0.000 0.873 109 A HN 1.458 nan 8.150 nan 0.000 0.492 110 G N -0.327 108.502 108.800 0.049 0.000 2.176 110 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.253 110 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.253 110 G C -0.123 174.743 174.900 -0.057 0.000 0.979 110 G CA 0.009 45.141 45.100 0.053 0.000 0.641 110 G HN 0.497 nan 8.290 nan 0.000 0.530 111 N N 0.651 119.328 118.700 -0.039 0.000 2.497 111 N HA 0.280 5.017 4.740 -0.004 0.000 0.268 111 N C 0.908 176.382 175.510 -0.060 0.000 1.171 111 N CA -0.001 53.000 53.050 -0.081 0.000 0.948 111 N CB 0.853 39.314 38.487 -0.043 0.000 1.069 111 N HN 0.366 nan 8.380 nan 0.000 0.460 112 I N 1.570 122.051 120.570 -0.148 0.000 2.752 112 I HA -0.113 4.054 4.170 -0.004 0.000 0.289 112 I C 0.996 177.185 176.117 0.120 0.000 1.197 112 I CA 0.551 61.772 61.300 -0.131 0.000 1.432 112 I CB 0.038 37.784 38.000 -0.423 0.000 1.359 112 I HN 0.476 nan 8.210 nan 0.000 0.571 113 T N 4.328 118.999 114.554 0.195 0.000 2.856 113 T HA 0.705 5.053 4.350 -0.004 0.000 0.283 113 T C -0.313 174.568 174.700 0.302 0.000 1.008 113 T CA -0.838 61.412 62.100 0.250 0.000 0.997 113 T CB 1.791 70.780 68.868 0.202 0.000 0.992 113 T HN 0.409 nan 8.240 nan 0.000 0.454 114 V N -0.802 119.281 119.914 0.281 0.000 3.019 114 V HA 0.685 4.802 4.120 -0.004 0.000 0.317 114 V C -0.604 175.660 176.094 0.283 0.000 1.094 114 V CA -1.091 61.391 62.300 0.303 0.000 1.000 114 V CB 1.786 33.762 31.823 0.256 0.000 1.060 114 V HN 0.915 nan 8.190 nan 0.000 0.443 115 D N 2.137 122.737 120.400 0.334 0.000 2.352 115 D HA 0.201 4.838 4.640 -0.004 0.000 0.245 115 D C 1.420 177.888 176.300 0.280 0.000 1.224 115 D CA 0.584 54.741 54.000 0.262 0.000 0.879 115 D CB 1.446 42.385 40.800 0.232 0.000 1.057 115 D HN 0.963 nan 8.370 nan 0.000 0.491 116 T N 1.008 115.677 114.554 0.192 0.000 3.113 116 T HA 0.018 4.366 4.350 -0.004 0.000 0.263 116 T C 1.770 176.510 174.700 0.068 0.000 1.143 116 T CA 0.631 62.823 62.100 0.153 0.000 1.090 116 T CB 0.017 68.946 68.868 0.102 0.000 0.922 116 T HN 0.274 nan 8.240 nan 0.000 0.521 117 A N 2.103 124.954 122.820 0.052 0.000 1.933 117 A HA -0.087 4.231 4.320 -0.004 0.000 0.218 117 A C 2.348 179.893 177.584 -0.065 0.000 1.175 117 A CA 1.468 53.502 52.037 -0.005 0.000 0.628 117 A CB -0.445 18.559 19.000 0.006 0.000 0.814 117 A HN 0.667 nan 8.150 nan 0.000 0.444 118 E N -2.502 117.655 120.200 -0.071 0.000 2.250 118 E HA -0.065 4.283 4.350 -0.004 0.000 0.192 118 E C -0.362 175.866 176.600 -0.619 0.000 0.986 118 E CA 0.312 56.519 56.400 -0.321 0.000 0.849 118 E CB 0.060 29.595 29.700 -0.275 0.000 0.797 118 E HN 0.820 nan 8.360 nan 0.000 0.482 119 W N 2.783 124.124 121.300 0.068 0.000 2.148 119 W HA 0.273 4.930 4.660 -0.005 0.000 0.288 119 W C -2.421 174.073 176.519 -0.040 0.000 0.920 119 W CA -2.177 55.205 57.345 0.062 0.000 1.904 119 W CB 0.813 30.331 29.460 0.097 0.000 2.083 119 W HN -0.151 nan 8.180 nan 0.000 0.398 120 P HA 0.081 nan 4.420 nan 0.000 0.267 120 P C 1.051 178.284 177.300 -0.110 0.000 1.205 120 P CA 1.266 64.294 63.100 -0.120 0.000 0.765 120 P CB 1.226 32.763 31.700 -0.272 0.000 0.828 121 G N 1.889 110.665 108.800 -0.041 0.000 2.179 121 G HA2 -0.028 3.930 3.960 -0.004 0.000 0.260 121 G HA3 -0.028 3.930 3.960 -0.004 0.000 0.260 121 G C 0.559 175.463 174.900 0.008 0.000 0.977 121 G CA 0.359 45.447 45.100 -0.020 0.000 0.641 121 G HN 1.016 nan 8.290 nan 0.000 0.533 122 G N -1.401 107.421 108.800 0.037 0.000 2.796 122 G HA2 0.029 3.986 3.960 -0.004 0.000 0.226 122 G HA3 0.029 3.986 3.960 -0.004 0.000 0.226 122 G C 0.788 175.588 174.900 -0.167 0.000 1.381 122 G CA 0.452 45.535 45.100 -0.027 0.000 0.867 122 G HN 0.842 nan 8.290 nan 0.000 0.552 123 M N 1.057 120.298 119.600 -0.599 0.000 2.296 123 M HA -0.031 4.446 4.480 -0.004 0.000 0.265 123 M C 2.854 178.815 176.300 -0.565 0.000 1.064 123 M CA 2.246 57.082 55.300 -0.774 0.000 1.109 123 M CB -1.698 30.010 32.600 -1.486 0.000 1.396 123 M HN 1.152 nan 8.290 nan 0.000 0.430 124 S N 0.417 115.839 115.700 -0.464 0.000 2.447 124 S HA 0.010 4.478 4.470 -0.004 0.000 0.233 124 S C 2.051 176.596 174.600 -0.091 0.000 1.006 124 S CA 0.921 59.015 58.200 -0.177 0.000 0.957 124 S CB -0.510 62.711 63.200 0.035 0.000 0.773 124 S HN 0.424 nan 8.310 nan 0.000 0.507 125 A N 1.432 124.231 122.820 -0.033 0.000 1.929 125 A HA 0.156 4.473 4.320 -0.004 0.000 0.216 125 A C 2.118 179.826 177.584 0.206 0.000 1.176 125 A CA 1.250 53.340 52.037 0.088 0.000 0.628 125 A CB -0.656 18.387 19.000 0.072 0.000 0.816 125 A HN 0.543 nan 8.150 nan 0.000 0.444 126 I N 0.398 121.072 120.570 0.173 0.000 2.406 126 I HA -0.135 4.032 4.170 -0.004 0.000 0.249 126 I C 2.602 178.648 176.117 -0.118 0.000 1.122 126 I CA 2.193 63.562 61.300 0.116 0.000 1.431 126 I CB -0.376 37.741 38.000 0.196 0.000 1.087 126 I HN 0.474 nan 8.210 nan 0.000 0.424 127 T N -1.251 113.094 114.554 -0.347 0.000 2.821 127 T HA -0.070 4.277 4.350 -0.004 0.000 0.267 127 T C 2.036 176.437 174.700 -0.497 0.000 1.046 127 T CA 0.997 62.725 62.100 -0.619 0.000 1.139 127 T CB -0.951 67.427 68.868 -0.816 0.000 0.871 127 T HN 0.281 nan 8.240 nan 0.000 0.454 128 A N 0.427 123.144 122.820 -0.172 0.000 1.908 128 A HA -0.024 4.294 4.320 -0.004 0.000 0.218 128 A C 2.186 179.771 177.584 0.001 0.000 1.181 128 A CA 1.625 53.652 52.037 -0.017 0.000 0.627 128 A CB -1.305 17.726 19.000 0.052 0.000 0.818 128 A HN 0.620 nan 8.150 nan 0.000 0.445 129 Y N 0.316 120.573 120.300 -0.072 0.000 2.145 129 Y HA -0.179 4.368 4.550 -0.005 0.000 0.286 129 Y C 2.088 177.914 175.900 -0.122 0.000 1.145 129 Y CA 1.844 59.906 58.100 -0.064 0.000 1.148 129 Y CB -0.265 38.157 38.460 -0.064 0.000 0.981 129 Y HN 0.269 nan 8.280 nan 0.000 0.507 130 I N -0.561 119.952 120.570 -0.096 0.000 2.163 130 I HA -0.420 3.748 4.170 -0.004 0.000 0.243 130 I C 2.219 178.236 176.117 -0.168 0.000 1.085 130 I CA 2.069 63.257 61.300 -0.185 0.000 1.347 130 I CB -0.620 37.243 38.000 -0.228 0.000 1.044 130 I HN 0.344 nan 8.210 nan 0.000 0.408 131 H N -0.248 118.743 119.070 -0.132 0.000 2.387 131 H HA -0.148 4.405 4.556 -0.005 0.000 0.299 131 H C 2.522 177.764 175.328 -0.142 0.000 1.090 131 H CA 1.333 57.308 56.048 -0.122 0.000 1.332 131 H CB -0.040 29.669 29.762 -0.088 0.000 1.386 131 H HN 0.392 nan 8.280 nan 0.000 0.516 132 S N 0.681 116.343 115.700 -0.063 0.000 2.442 132 S HA -0.093 4.374 4.470 -0.004 0.000 0.236 132 S C 1.606 176.089 174.600 -0.195 0.000 1.007 132 S CA 0.861 58.978 58.200 -0.138 0.000 0.965 132 S CB 0.066 63.148 63.200 -0.196 0.000 0.773 132 S HN 0.209 nan 8.310 nan 0.000 0.504 133 K N 0.853 121.102 120.400 -0.252 0.000 2.417 133 K HA 0.294 4.611 4.320 -0.004 0.000 0.196 133 K C 1.248 177.779 176.600 -0.114 0.000 1.023 133 K CA 0.545 56.703 56.287 -0.214 0.000 1.122 133 K CB -0.156 32.174 32.500 -0.283 0.000 0.850 133 K HN 0.603 nan 8.250 nan 0.000 0.521 134 G N 1.208 109.958 108.800 -0.083 0.000 2.141 134 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.242 134 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.242 134 G C -0.012 174.859 174.900 -0.047 0.000 0.982 134 G CA -0.004 45.066 45.100 -0.049 0.000 0.662 134 G HN 0.219 nan 8.290 nan 0.000 0.527 135 L N -1.059 120.127 121.223 -0.062 0.000 2.271 135 L HA 0.723 5.060 4.340 -0.004 0.000 0.265 135 L C 0.511 177.371 176.870 -0.016 0.000 1.013 135 L CA -1.270 53.510 54.840 -0.101 0.000 0.820 135 L CB 1.541 43.457 42.059 -0.237 0.000 1.352 135 L HN -0.039 nan 8.230 nan 0.000 0.443 136 K N 0.330 120.664 120.400 -0.111 0.000 2.156 136 K HA 0.770 5.087 4.320 -0.004 0.000 0.250 136 K C -0.934 175.709 176.600 0.072 0.000 0.955 136 K CA -0.666 55.616 56.287 -0.008 0.000 0.855 136 K CB 2.057 34.380 32.500 -0.294 0.000 1.101 136 K HN 0.634 nan 8.250 nan 0.000 0.434 137 A N 0.901 123.842 122.820 0.201 0.000 2.330 137 A HA 0.727 5.045 4.320 -0.004 0.000 0.327 137 A C -0.375 177.512 177.584 0.505 0.000 1.155 137 A CA -0.579 51.578 52.037 0.200 0.000 0.803 137 A CB 1.403 20.317 19.000 -0.144 0.000 1.208 137 A HN 0.737 nan 8.150 nan 0.000 0.477 138 G N 0.351 109.408 108.800 0.429 0.000 2.482 138 G HA2 0.616 4.574 3.960 -0.004 0.000 0.317 138 G HA3 0.616 4.574 3.960 -0.004 0.000 0.317 138 G C -1.160 173.723 174.900 -0.029 0.000 1.241 138 G CA -0.280 45.026 45.100 0.343 0.000 0.967 138 G HN 0.689 nan 8.290 nan 0.000 0.482 139 I N -0.381 119.965 120.570 -0.374 0.000 3.457 139 I HA 0.835 5.003 4.170 -0.004 0.000 0.307 139 I C -1.745 174.160 176.117 -0.353 0.000 1.138 139 I CA -1.896 58.845 61.300 -0.932 0.000 0.974 139 I CB 2.375 39.017 38.000 -2.263 0.000 1.324 139 I HN 0.522 nan 8.210 nan 0.000 0.485 140 Y N 1.222 121.282 120.300 -0.400 0.000 2.479 140 Y HA 0.626 5.173 4.550 -0.004 0.000 0.338 140 Y C -0.810 175.282 175.900 0.320 0.000 1.055 140 Y CA -0.095 58.041 58.100 0.059 0.000 1.023 140 Y CB 1.589 40.172 38.460 0.204 0.000 1.287 140 Y HN 0.729 nan 8.280 nan 0.000 0.447 141 T N 3.372 117.710 114.554 -0.359 0.000 2.645 141 T HA 0.320 4.667 4.350 -0.004 0.000 0.300 141 T C -2.282 172.255 174.700 -0.271 0.000 1.210 141 T CA -0.582 61.477 62.100 -0.069 0.000 1.034 141 T CB 1.581 70.680 68.868 0.386 0.000 1.537 141 T HN 0.748 nan 8.240 nan 0.000 0.492 142 D N -0.473 119.951 120.400 0.040 0.000 2.433 142 D HA 0.611 5.248 4.640 -0.004 0.000 0.236 142 D C 0.730 177.113 176.300 0.138 0.000 1.026 142 D CA -0.228 53.810 54.000 0.065 0.000 0.884 142 D CB 2.311 43.178 40.800 0.111 0.000 1.384 142 D HN 0.608 nan 8.370 nan 0.000 0.477 143 A N 2.163 125.042 122.820 0.099 0.000 2.015 143 A HA 0.167 4.485 4.320 -0.004 0.000 0.219 143 A C 1.169 178.834 177.584 0.135 0.000 1.163 143 A CA 1.389 53.474 52.037 0.081 0.000 0.646 143 A CB -0.358 18.621 19.000 -0.036 0.000 0.806 143 A HN 0.501 nan 8.150 nan 0.000 0.448 144 G N -1.497 107.317 108.800 0.023 0.000 2.531 144 G HA2 0.390 4.347 3.960 -0.004 0.000 0.281 144 G HA3 0.390 4.347 3.960 -0.004 0.000 0.281 144 G C 0.552 175.477 174.900 0.041 0.000 1.382 144 G CA -0.290 44.799 45.100 -0.017 0.000 1.045 144 G HN 0.230 nan 8.290 nan 0.000 0.533 145 K N -0.616 119.786 120.400 0.005 0.000 2.296 145 K HA 0.064 4.382 4.320 -0.004 0.000 0.200 145 K C -0.409 176.153 176.600 -0.064 0.000 1.048 145 K CA 0.858 57.136 56.287 -0.015 0.000 0.966 145 K CB 0.065 32.533 32.500 -0.053 0.000 0.754 145 K HN 0.479 nan 8.250 nan 0.000 0.466 146 D N -1.282 119.097 120.400 -0.035 0.000 2.732 146 D HA 0.321 4.959 4.640 -0.004 0.000 0.229 146 D C -0.445 175.920 176.300 0.108 0.000 1.152 146 D CA -0.645 53.274 54.000 -0.135 0.000 0.854 146 D CB 1.967 42.469 40.800 -0.496 0.000 1.590 146 D HN 0.041 nan 8.370 nan 0.000 0.468 147 G N -0.724 108.119 108.800 0.071 0.000 2.642 147 G HA2 0.309 4.267 3.960 -0.004 0.000 0.291 147 G HA3 0.309 4.267 3.960 -0.004 0.000 0.291 147 G C 0.781 175.896 174.900 0.359 0.000 1.345 147 G CA -0.565 44.664 45.100 0.215 0.000 1.043 147 G HN 0.718 nan 8.290 nan 0.000 0.528 148 c N -0.365 118.476 118.600 0.402 0.000 2.419 148 c HA 0.048 4.616 4.570 -0.004 0.000 0.281 148 c C 2.944 177.229 174.090 0.325 0.000 1.336 148 c CA 0.849 57.449 56.329 0.452 0.000 1.770 148 c CB -1.065 41.697 42.510 0.420 0.000 1.929 148 c HN 0.837 nan 8.230 nan 0.000 0.509 149 G N -1.509 107.433 108.800 0.237 0.000 2.509 149 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.218 149 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.218 149 G C 1.250 176.198 174.900 0.081 0.000 1.124 149 G CA 0.710 45.898 45.100 0.147 0.000 0.776 149 G HN 0.624 nan 8.290 nan 0.000 0.547 150 Y N -0.401 119.843 120.300 -0.094 0.000 2.266 150 Y HA 0.201 4.748 4.550 -0.004 0.000 0.294 150 Y C 2.369 178.093 175.900 -0.294 0.000 1.127 150 Y CA 0.591 58.531 58.100 -0.266 0.000 1.140 150 Y CB 0.030 38.208 38.460 -0.469 0.000 1.071 150 Y HN 0.141 nan 8.280 nan 0.000 0.525 151 Y N -1.201 119.015 120.300 -0.141 0.000 2.314 151 Y HA -0.085 4.462 4.550 -0.004 0.000 0.293 151 Y C 0.180 175.686 175.900 -0.657 0.000 1.129 151 Y CA 1.322 59.137 58.100 -0.475 0.000 1.201 151 Y CB -0.236 37.965 38.460 -0.431 0.000 0.999 151 Y HN 0.073 nan 8.280 nan 0.000 0.541 152 Y N -0.654 119.731 120.300 0.141 0.000 2.511 152 Y HA 0.387 4.935 4.550 -0.004 0.000 0.356 152 Y C -2.642 173.329 175.900 0.118 0.000 1.002 152 Y CA -3.700 54.471 58.100 0.118 0.000 1.127 152 Y CB 0.079 38.629 38.460 0.151 0.000 1.137 152 Y HN -0.142 nan 8.280 nan 0.000 0.652 153 P HA 0.079 nan 4.420 nan 0.000 0.263 153 P C -0.154 177.248 177.300 0.170 0.000 1.195 153 P CA 0.513 63.688 63.100 0.124 0.000 0.762 153 P CB 0.696 32.416 31.700 0.033 0.000 0.799 154 T N 2.606 117.273 114.554 0.189 0.000 3.209 154 T HA 0.506 4.853 4.350 -0.004 0.000 0.366 154 T C 0.836 175.542 174.700 0.009 0.000 1.293 154 T CA 0.092 62.285 62.100 0.155 0.000 1.417 154 T CB 0.617 69.648 68.868 0.272 0.000 1.013 154 T HN 0.620 nan 8.240 nan 0.000 0.572 155 G N 2.607 111.424 108.800 0.029 0.000 2.195 155 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.224 155 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.224 155 G C 0.073 174.992 174.900 0.031 0.000 0.990 155 G CA -0.505 44.593 45.100 -0.003 0.000 0.639 155 G HN 0.636 nan 8.290 nan 0.000 0.514 156 R N 0.020 120.550 120.500 0.050 0.000 2.774 156 R HA 0.528 4.865 4.340 -0.004 0.000 0.272 156 R C -2.745 173.579 176.300 0.040 0.000 1.000 156 R CA -1.726 54.404 56.100 0.050 0.000 0.906 156 R CB 1.854 32.192 30.300 0.063 0.000 1.227 156 R HN 0.039 nan 8.270 nan 0.000 0.468 157 P HA 0.069 nan 4.420 nan 0.000 0.270 157 P C -0.888 176.411 177.300 -0.002 0.000 1.223 157 P CA -0.277 62.828 63.100 0.009 0.000 0.785 157 P CB 0.453 32.157 31.700 0.007 0.000 0.923 158 A N 1.530 124.333 122.820 -0.029 0.000 2.565 158 A HA 0.364 4.681 4.320 -0.004 0.000 0.237 158 A C 0.519 178.106 177.584 0.006 0.000 1.053 158 A CA 0.480 52.489 52.037 -0.047 0.000 0.755 158 A CB -0.691 18.226 19.000 -0.140 0.000 0.980 158 A HN 0.547 nan 8.150 nan 0.000 0.506 159 A N 5.151 127.985 122.820 0.022 0.000 2.786 159 A HA 0.618 4.935 4.320 -0.004 0.000 0.346 159 A C -2.491 175.023 177.584 -0.116 0.000 1.265 159 A CA -1.626 50.365 52.037 -0.076 0.000 0.858 159 A CB 0.027 18.927 19.000 -0.167 0.000 1.118 159 A HN 0.639 nan 8.150 nan 0.000 0.482 160 P HA 0.240 nan 4.420 nan 0.000 0.268 160 P C 0.965 178.008 177.300 -0.428 0.000 1.204 160 P CA 1.606 64.469 63.100 -0.396 0.000 0.768 160 P CB 1.053 32.579 31.700 -0.290 0.000 0.842 161 G N 2.435 110.939 108.800 -0.493 0.000 2.175 161 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.244 161 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.244 161 G C 0.498 175.063 174.900 -0.558 0.000 0.982 161 G CA 0.283 45.149 45.100 -0.389 0.000 0.641 161 G HN 0.696 nan 8.290 nan 0.000 0.527 162 S N 0.059 115.339 115.700 -0.701 0.000 3.033 162 S HA 0.580 5.047 4.470 -0.004 0.000 0.258 162 S C 0.838 175.233 174.600 -0.342 0.000 1.207 162 S CA 0.625 58.198 58.200 -1.045 0.000 1.248 162 S CB 0.517 63.289 63.200 -0.714 0.000 0.932 162 S HN 1.697 nan 8.310 nan 0.000 0.472 163 G N -0.545 108.217 108.800 -0.062 0.000 2.642 163 G HA2 0.531 4.488 3.960 -0.004 0.000 0.293 163 G HA3 0.531 4.488 3.960 -0.004 0.000 0.293 163 G C -0.055 175.058 174.900 0.354 0.000 1.341 163 G CA -0.793 44.433 45.100 0.210 0.000 0.916 163 G HN 0.189 nan 8.290 nan 0.000 0.474 164 S N -0.795 115.113 115.700 0.348 0.000 2.556 164 S HA 0.120 4.588 4.470 -0.004 0.000 0.216 164 S C 0.772 175.487 174.600 0.192 0.000 0.970 164 S CA -0.249 58.157 58.200 0.342 0.000 0.912 164 S CB 0.011 63.453 63.200 0.403 0.000 0.790 164 S HN 0.659 nan 8.310 nan 0.000 0.504 165 E N 0.943 121.192 120.200 0.081 0.000 2.465 165 E HA 0.214 4.562 4.350 -0.004 0.000 0.260 165 E C 1.151 177.592 176.600 -0.265 0.000 0.980 165 E CA 0.807 57.036 56.400 -0.285 0.000 0.927 165 E CB 0.040 29.666 29.700 -0.123 0.000 0.934 165 E HN 0.365 nan 8.360 nan 0.000 0.459 166 G N 4.593 113.072 108.800 -0.535 0.000 2.205 166 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.261 166 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.261 166 G C 0.433 174.958 174.900 -0.625 0.000 0.980 166 G CA 0.440 45.253 45.100 -0.478 0.000 0.632 166 G HN 0.770 nan 8.290 nan 0.000 0.533 167 H N -1.503 117.401 119.070 -0.278 0.000 2.777 167 H HA 0.245 4.798 4.556 -0.004 0.000 0.244 167 H C 1.283 176.567 175.328 -0.073 0.000 1.185 167 H CA -0.280 55.679 56.048 -0.149 0.000 0.945 167 H CB 0.235 29.943 29.762 -0.091 0.000 1.994 167 H HN 0.323 nan 8.280 nan 0.000 0.638 168 Y N 1.538 121.834 120.300 -0.007 0.000 2.097 168 Y HA -0.208 4.339 4.550 -0.004 0.000 0.282 168 Y C 2.242 178.098 175.900 -0.074 0.000 1.152 168 Y CA 0.766 58.847 58.100 -0.033 0.000 1.136 168 Y CB -0.325 38.116 38.460 -0.031 0.000 0.975 168 Y HN 0.246 nan 8.280 nan 0.000 0.498 169 D N -0.324 120.131 120.400 0.092 0.000 2.097 169 D HA -0.204 4.433 4.640 -0.004 0.000 0.195 169 D C 2.176 178.436 176.300 -0.066 0.000 0.989 169 D CA 1.390 55.393 54.000 0.005 0.000 0.827 169 D CB -0.230 40.566 40.800 -0.007 0.000 0.966 169 D HN 0.462 nan 8.370 nan 0.000 0.456 170 Q N 0.529 120.288 119.800 -0.070 0.000 2.050 170 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 170 Q C 1.402 177.239 176.000 -0.271 0.000 0.980 170 Q CA 1.608 57.339 55.803 -0.121 0.000 0.840 170 Q CB 0.201 28.919 28.738 -0.034 0.000 0.898 170 Q HN 0.099 nan 8.270 nan 0.000 0.424 171 D N -0.310 119.902 120.400 -0.314 0.000 2.123 171 D HA -0.131 4.507 4.640 -0.004 0.000 0.200 171 D C 1.925 177.590 176.300 -1.058 0.000 0.976 171 D CA 1.008 54.573 54.000 -0.725 0.000 0.831 171 D CB -0.089 40.373 40.800 -0.563 0.000 0.974 171 D HN 0.289 nan 8.370 nan 0.000 0.469 172 M N 0.183 119.484 119.600 -0.498 0.000 2.117 172 M HA -0.083 4.394 4.480 -0.004 0.000 0.262 172 M C 2.215 178.399 176.300 -0.194 0.000 1.065 172 M CA 0.719 55.872 55.300 -0.244 0.000 1.114 172 M CB -0.984 31.598 32.600 -0.030 0.000 1.361 172 M HN 0.084 nan 8.290 nan 0.000 0.408 173 L N 0.707 121.805 121.223 -0.209 0.000 2.046 173 L HA -0.214 4.124 4.340 -0.004 0.000 0.208 173 L C 2.525 179.248 176.870 -0.245 0.000 1.077 173 L CA 1.994 56.736 54.840 -0.163 0.000 0.747 173 L CB -0.973 41.002 42.059 -0.140 0.000 0.896 173 L HN 0.302 nan 8.230 nan 0.000 0.432 174 Q N -0.907 118.620 119.800 -0.455 0.000 2.096 174 Q HA -0.212 4.126 4.340 -0.004 0.000 0.204 174 Q C 1.991 177.661 176.000 -0.550 0.000 0.982 174 Q CA 2.122 57.511 55.803 -0.691 0.000 0.850 174 Q CB -0.441 27.722 28.738 -0.958 0.000 0.901 174 Q HN 0.503 nan 8.270 nan 0.000 0.422 175 F N -0.345 119.460 119.950 -0.242 0.000 2.102 175 F HA -0.103 4.422 4.527 -0.004 0.000 0.298 175 F C 2.729 178.690 175.800 0.268 0.000 1.105 175 F CA 1.280 59.357 58.000 0.128 0.000 1.239 175 F CB -1.437 37.605 39.000 0.069 0.000 0.991 175 F HN 0.123 nan 8.300 nan 0.000 0.474 176 S N -0.713 115.159 115.700 0.288 0.000 2.368 176 S HA -0.154 4.314 4.470 -0.004 0.000 0.224 176 S C 2.135 176.834 174.600 0.165 0.000 1.029 176 S CA 1.838 60.172 58.200 0.223 0.000 0.988 176 S CB -0.491 62.787 63.200 0.129 0.000 0.838 176 S HN 0.399 nan 8.310 nan 0.000 0.462 177 T N 0.790 115.384 114.554 0.066 0.000 2.788 177 T HA -0.095 4.252 4.350 -0.004 0.000 0.268 177 T C 1.204 176.000 174.700 0.160 0.000 1.044 177 T CA 1.121 63.245 62.100 0.041 0.000 1.139 177 T CB -0.342 68.478 68.868 -0.080 0.000 0.867 177 T HN 0.526 nan 8.240 nan 0.000 0.454 178 W N 0.888 122.251 121.300 0.106 0.000 2.468 178 W HA 0.222 4.879 4.660 -0.004 0.000 0.262 178 W C 1.959 178.424 176.519 -0.090 0.000 1.241 178 W CA 0.898 58.266 57.345 0.039 0.000 1.232 178 W CB -1.019 28.517 29.460 0.126 0.000 1.124 178 W HN 0.518 nan 8.180 nan 0.000 0.597 179 G N -2.134 106.788 108.800 0.204 0.000 2.168 179 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.197 179 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.197 179 G C -0.105 174.856 174.900 0.101 0.000 0.997 179 G CA -0.749 44.436 45.100 0.141 0.000 0.658 179 G HN -0.004 nan 8.290 nan 0.000 0.513 180 F N 1.683 121.781 119.950 0.247 0.000 2.471 180 F HA 0.387 4.911 4.527 -0.005 0.000 0.353 180 F C 1.318 177.266 175.800 0.247 0.000 1.113 180 F CA 0.173 58.296 58.000 0.203 0.000 1.262 180 F CB 0.799 39.879 39.000 0.134 0.000 1.146 180 F HN 0.003 nan 8.300 nan 0.000 0.578 181 D N 1.753 122.455 120.400 0.503 0.000 2.407 181 D HA 0.040 4.677 4.640 -0.004 0.000 0.208 181 D C -0.508 176.099 176.300 0.512 0.000 1.083 181 D CA 0.669 54.943 54.000 0.455 0.000 0.844 181 D CB 0.615 41.691 40.800 0.459 0.000 0.967 181 D HN 0.263 nan 8.370 nan 0.000 0.506 182 F N 1.035 121.152 119.950 0.279 0.000 2.628 182 F HA 0.419 4.944 4.527 -0.004 0.000 0.309 182 F C -1.877 173.936 175.800 0.022 0.000 1.108 182 F CA -1.021 57.041 58.000 0.104 0.000 0.971 182 F CB 1.898 40.894 39.000 -0.008 0.000 1.279 182 F HN -0.336 nan 8.300 nan 0.000 0.441 183 V N 6.488 126.236 119.914 -0.276 0.000 2.668 183 V HA 0.470 4.588 4.120 -0.004 0.000 0.304 183 V C -1.502 174.423 176.094 -0.282 0.000 1.071 183 V CA -0.615 61.578 62.300 -0.178 0.000 0.894 183 V CB 1.830 33.607 31.823 -0.077 0.000 1.008 183 V HN 0.852 nan 8.190 nan 0.000 0.425 184 K N 5.397 125.788 120.400 -0.015 0.000 2.213 184 K HA 0.723 5.040 4.320 -0.004 0.000 0.270 184 K C -1.540 175.070 176.600 0.017 0.000 1.002 184 K CA -0.510 55.822 56.287 0.076 0.000 0.868 184 K CB 1.716 34.428 32.500 0.355 0.000 1.093 184 K HN 0.553 nan 8.250 nan 0.000 0.454 185 V N 4.623 124.559 119.914 0.036 0.000 2.326 185 V HA 0.133 4.250 4.120 -0.004 0.000 0.281 185 V C -0.066 176.128 176.094 0.167 0.000 1.015 185 V CA -0.914 61.424 62.300 0.063 0.000 0.823 185 V CB 1.115 33.030 31.823 0.154 0.000 1.009 185 V HN 0.862 nan 8.190 nan 0.000 0.436 186 D N 2.301 122.735 120.400 0.056 0.000 2.433 186 D HA 0.190 4.827 4.640 -0.004 0.000 0.255 186 D C 0.008 176.484 176.300 0.295 0.000 1.226 186 D CA -0.418 53.710 54.000 0.213 0.000 1.015 186 D CB 1.625 42.582 40.800 0.262 0.000 1.091 186 D HN 0.661 nan 8.370 nan 0.000 0.527 187 W N 1.079 122.350 121.300 -0.050 0.000 2.518 187 W HA 0.077 4.734 4.660 -0.004 0.000 0.352 187 W C 0.953 177.423 176.519 -0.082 0.000 0.952 187 W CA -0.375 56.791 57.345 -0.298 0.000 1.624 187 W CB 0.119 28.999 29.460 -0.966 0.000 1.135 187 W HN 0.321 nan 8.180 nan 0.000 0.540 188 c N 0.400 119.172 118.600 0.286 0.000 2.413 188 c HA -0.152 4.416 4.570 -0.004 0.000 0.276 188 c C 2.967 176.959 174.090 -0.163 0.000 1.236 188 c CA 2.244 58.764 56.329 0.319 0.000 1.735 188 c CB -1.573 41.261 42.510 0.540 0.000 2.031 188 c HN 0.567 nan 8.230 nan 0.000 0.474 189 G N -0.033 108.719 108.800 -0.079 0.000 2.403 189 G HA2 0.083 4.041 3.960 -0.004 0.000 0.216 189 G HA3 0.083 4.041 3.960 -0.004 0.000 0.216 189 G C 1.778 176.404 174.900 -0.457 0.000 1.154 189 G CA 1.067 46.089 45.100 -0.129 0.000 0.784 189 G HN 0.574 nan 8.290 nan 0.000 0.538 190 G N 0.782 109.063 108.800 -0.865 0.000 2.421 190 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.216 190 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.216 190 G C 1.473 175.549 174.900 -1.374 0.000 1.171 190 G CA 1.409 45.514 45.100 -1.658 0.000 0.775 190 G HN 0.445 nan 8.290 nan 0.000 0.543 191 D N 0.623 120.243 120.400 -1.300 0.000 2.117 191 D HA 0.029 4.666 4.640 -0.004 0.000 0.197 191 D C 2.712 178.852 176.300 -0.268 0.000 0.987 191 D CA 1.467 55.195 54.000 -0.452 0.000 0.829 191 D CB -0.359 40.439 40.800 -0.003 0.000 0.961 191 D HN 0.235 nan 8.370 nan 0.000 0.460 192 A N 0.133 122.715 122.820 -0.396 0.000 1.972 192 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 192 A C 1.938 179.412 177.584 -0.184 0.000 1.169 192 A CA 1.484 53.315 52.037 -0.344 0.000 0.635 192 A CB -0.461 18.129 19.000 -0.684 0.000 0.810 192 A HN 0.354 nan 8.150 nan 0.000 0.446 193 E N -1.508 118.564 120.200 -0.214 0.000 2.479 193 E HA 0.299 4.646 4.350 -0.004 0.000 0.193 193 E C 0.888 177.421 176.600 -0.111 0.000 1.049 193 E CA 0.180 56.499 56.400 -0.135 0.000 0.870 193 E CB 0.032 29.646 29.700 -0.143 0.000 0.944 193 E HN 0.682 nan 8.360 nan 0.000 0.492 194 G N 2.061 110.791 108.800 -0.117 0.000 2.246 194 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.273 194 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.273 194 G C 0.138 175.027 174.900 -0.017 0.000 1.055 194 G CA -0.002 45.075 45.100 -0.037 0.000 0.851 194 G HN 0.159 nan 8.290 nan 0.000 0.500 195 L N -0.378 120.803 121.223 -0.069 0.000 2.452 195 L HA 0.336 4.673 4.340 -0.004 0.000 0.267 195 L C 0.806 177.795 176.870 0.200 0.000 1.188 195 L CA -0.462 54.389 54.840 0.019 0.000 0.821 195 L CB 0.533 42.554 42.059 -0.063 0.000 1.102 195 L HN 0.269 nan 8.230 nan 0.000 0.470 196 D N 0.735 121.198 120.400 0.106 0.000 2.339 196 D HA 0.268 4.905 4.640 -0.004 0.000 0.256 196 D C 0.701 176.983 176.300 -0.030 0.000 1.214 196 D CA 0.141 54.155 54.000 0.024 0.000 0.877 196 D CB 1.675 42.428 40.800 -0.078 0.000 1.111 196 D HN 0.565 nan 8.370 nan 0.000 0.478 197 A N 4.145 126.856 122.820 -0.182 0.000 1.873 197 A HA -0.024 4.293 4.320 -0.004 0.000 0.215 197 A C 2.158 179.172 177.584 -0.950 0.000 1.186 197 A CA 1.649 53.331 52.037 -0.591 0.000 0.616 197 A CB -0.919 17.644 19.000 -0.728 0.000 0.823 197 A HN 0.687 nan 8.150 nan 0.000 0.442 198 A N -0.184 121.792 122.820 -1.407 0.000 1.883 198 A HA -0.140 4.177 4.320 -0.004 0.000 0.217 198 A C 2.462 179.627 177.584 -0.700 0.000 1.186 198 A CA 2.748 53.807 52.037 -1.630 0.000 0.624 198 A CB -1.440 16.687 19.000 -1.455 0.000 0.822 198 A HN 0.765 nan 8.150 nan 0.000 0.444 199 T N -3.650 110.636 114.554 -0.448 0.000 2.904 199 T HA -0.085 4.262 4.350 -0.004 0.000 0.267 199 T C 1.801 176.393 174.700 -0.179 0.000 1.059 199 T CA 1.869 63.823 62.100 -0.244 0.000 1.137 199 T CB -0.844 67.926 68.868 -0.164 0.000 0.879 199 T HN 0.315 nan 8.240 nan 0.000 0.467 200 T N 0.963 115.405 114.554 -0.187 0.000 2.737 200 T HA -0.008 4.339 4.350 -0.004 0.000 0.265 200 T C 1.492 176.029 174.700 -0.272 0.000 1.038 200 T CA 1.270 63.283 62.100 -0.145 0.000 1.144 200 T CB -0.568 68.276 68.868 -0.041 0.000 0.866 200 T HN 0.457 nan 8.240 nan 0.000 0.434 201 Y N 1.290 121.451 120.300 -0.232 0.000 2.439 201 Y HA 0.040 4.587 4.550 -0.004 0.000 0.292 201 Y C 2.388 178.193 175.900 -0.159 0.000 1.130 201 Y CA 0.628 58.614 58.100 -0.190 0.000 1.254 201 Y CB -0.197 38.197 38.460 -0.111 0.000 1.000 201 Y HN 0.028 nan 8.280 nan 0.000 0.554 202 K N 0.071 120.437 120.400 -0.057 0.000 2.026 202 K HA -0.151 4.166 4.320 -0.004 0.000 0.208 202 K C 2.474 179.042 176.600 -0.054 0.000 1.048 202 K CA 1.691 57.945 56.287 -0.054 0.000 0.929 202 K CB -0.681 31.768 32.500 -0.086 0.000 0.713 202 K HN 0.080 nan 8.250 nan 0.000 0.439 203 S N -0.278 115.381 115.700 -0.068 0.000 2.368 203 S HA -0.073 4.394 4.470 -0.004 0.000 0.225 203 S C 1.920 176.450 174.600 -0.117 0.000 1.030 203 S CA 1.424 59.608 58.200 -0.027 0.000 0.999 203 S CB -0.333 62.919 63.200 0.086 0.000 0.844 203 S HN 0.378 nan 8.310 nan 0.000 0.459 204 I N 0.753 121.132 120.570 -0.318 0.000 2.202 204 I HA -0.126 4.042 4.170 -0.004 0.000 0.242 204 I C 2.750 178.781 176.117 -0.144 0.000 1.091 204 I CA 1.309 62.351 61.300 -0.429 0.000 1.368 204 I CB -0.508 37.192 38.000 -0.500 0.000 1.058 204 I HN 0.345 nan 8.210 nan 0.000 0.410 205 S N 0.626 116.292 115.700 -0.056 0.000 2.370 205 S HA -0.237 4.230 4.470 -0.004 0.000 0.226 205 S C 1.722 176.318 174.600 -0.007 0.000 1.033 205 S CA 1.956 60.151 58.200 -0.008 0.000 1.011 205 S CB -0.330 62.878 63.200 0.013 0.000 0.852 205 S HN 0.372 nan 8.310 nan 0.000 0.457 206 D N 1.356 121.748 120.400 -0.013 0.000 2.117 206 D HA -0.005 4.633 4.640 -0.004 0.000 0.197 206 D C 2.238 178.542 176.300 0.007 0.000 0.987 206 D CA 1.331 55.332 54.000 0.001 0.000 0.829 206 D CB -0.712 40.090 40.800 0.003 0.000 0.961 206 D HN 0.506 nan 8.370 nan 0.000 0.460 207 A N 0.590 123.412 122.820 0.004 0.000 1.933 207 A HA -0.127 4.190 4.320 -0.004 0.000 0.218 207 A C 2.530 180.121 177.584 0.012 0.000 1.175 207 A CA 1.108 53.156 52.037 0.018 0.000 0.628 207 A CB -0.725 18.304 19.000 0.049 0.000 0.814 207 A HN 0.141 nan 8.150 nan 0.000 0.444 208 V N -0.049 119.869 119.914 0.007 0.000 2.287 208 V HA -0.211 3.906 4.120 -0.004 0.000 0.248 208 V C 2.833 178.947 176.094 0.032 0.000 1.053 208 V CA 2.075 64.391 62.300 0.026 0.000 1.027 208 V CB -1.442 30.393 31.823 0.020 0.000 0.646 208 V HN 0.613 nan 8.190 nan 0.000 0.447 209 G N -0.478 108.339 108.800 0.028 0.000 2.440 209 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.218 209 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.218 209 G C 1.747 176.663 174.900 0.027 0.000 1.154 209 G CA 0.708 45.827 45.100 0.032 0.000 0.767 209 G HN 0.430 nan 8.290 nan 0.000 0.552 210 R N 0.405 120.917 120.500 0.019 0.000 2.096 210 R HA 0.044 4.381 4.340 -0.004 0.000 0.235 210 R C 3.034 179.340 176.300 0.011 0.000 1.127 210 R CA 1.040 57.148 56.100 0.013 0.000 0.968 210 R CB -0.338 29.966 30.300 0.007 0.000 0.861 210 R HN 0.364 nan 8.270 nan 0.000 0.440 211 A N 1.351 124.179 122.820 0.012 0.000 1.858 211 A HA -0.115 4.202 4.320 -0.004 0.000 0.216 211 A C 2.387 179.989 177.584 0.030 0.000 1.190 211 A CA 1.713 53.757 52.037 0.011 0.000 0.617 211 A CB -0.698 18.311 19.000 0.015 0.000 0.827 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 A N -0.276 122.571 122.820 0.045 0.000 1.933 212 A HA 0.168 4.485 4.320 -0.004 0.000 0.218 212 A C 2.453 180.061 177.584 0.041 0.000 1.175 212 A CA 2.044 54.114 52.037 0.054 0.000 0.628 212 A CB -0.917 18.121 19.000 0.063 0.000 0.814 212 A HN 1.080 nan 8.150 nan 0.000 0.444 213 A N -1.185 121.654 122.820 0.032 0.000 1.969 213 A HA -0.028 4.289 4.320 -0.004 0.000 0.218 213 A C 2.253 179.849 177.584 0.019 0.000 1.169 213 A CA 2.124 54.176 52.037 0.026 0.000 0.635 213 A CB -0.961 18.052 19.000 0.022 0.000 0.810 213 A HN 0.423 nan 8.150 nan 0.000 0.445 214 T N -0.191 114.372 114.554 0.015 0.000 2.812 214 T HA -0.094 4.253 4.350 -0.004 0.000 0.264 214 T C 2.151 176.858 174.700 0.012 0.000 1.042 214 T CA 2.037 64.141 62.100 0.008 0.000 1.140 214 T CB -0.410 68.456 68.868 -0.003 0.000 0.870 214 T HN 0.786 nan 8.240 nan 0.000 0.445 215 T N -1.323 113.243 114.554 0.020 0.000 3.051 215 T HA 0.355 4.702 4.350 -0.004 0.000 0.255 215 T C 1.874 176.592 174.700 0.029 0.000 1.085 215 T CA 0.900 63.015 62.100 0.026 0.000 1.109 215 T CB -0.211 68.681 68.868 0.040 0.000 0.921 215 T HN 0.516 nan 8.240 nan 0.000 0.488 216 G N 1.721 110.540 108.800 0.031 0.000 2.148 216 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.254 216 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.254 216 G C 0.062 174.984 174.900 0.036 0.000 0.981 216 G CA 0.205 45.323 45.100 0.030 0.000 0.670 216 G HN 0.869 nan 8.290 nan 0.000 0.528 217 R N 0.692 121.223 120.500 0.051 0.000 2.343 217 R HA 0.546 4.883 4.340 -0.004 0.000 0.320 217 R C -2.475 173.877 176.300 0.087 0.000 0.956 217 R CA -2.047 54.091 56.100 0.064 0.000 0.836 217 R CB 1.350 31.698 30.300 0.079 0.000 1.151 217 R HN 0.030 nan 8.270 nan 0.000 0.450 218 P HA -0.057 nan 4.420 nan 0.000 0.266 218 P C -1.317 176.069 177.300 0.145 0.000 1.193 218 P CA -0.167 62.998 63.100 0.108 0.000 0.770 218 P CB 0.499 32.266 31.700 0.112 0.000 0.836 219 L N 3.105 124.404 121.223 0.128 0.000 2.406 219 L HA 0.353 4.691 4.340 -0.004 0.000 0.270 219 L C -0.622 176.290 176.870 0.070 0.000 0.982 219 L CA -0.002 54.917 54.840 0.131 0.000 0.843 219 L CB 1.148 43.280 42.059 0.122 0.000 1.225 219 L HN 0.199 nan 8.230 nan 0.000 0.412 220 T N 5.650 120.233 114.554 0.049 0.000 2.749 220 T HA 0.398 4.746 4.350 -0.004 0.000 0.295 220 T C -0.411 174.068 174.700 -0.369 0.000 0.936 220 T CA -0.018 62.027 62.100 -0.092 0.000 1.060 220 T CB 0.532 69.387 68.868 -0.021 0.000 0.904 220 T HN 0.436 nan 8.240 nan 0.000 0.500 221 L N 4.235 125.304 121.223 -0.256 0.000 2.265 221 L HA 0.556 4.893 4.340 -0.004 0.000 0.288 221 L C 0.201 176.871 176.870 -0.333 0.000 1.058 221 L CA -0.009 54.662 54.840 -0.280 0.000 0.809 221 L CB 1.340 43.343 42.059 -0.095 0.000 1.179 221 L HN 0.544 nan 8.230 nan 0.000 0.429 222 S N 6.286 121.717 115.700 -0.448 0.000 2.422 222 S HA 0.548 5.016 4.470 -0.004 0.000 0.308 222 S C -0.193 174.334 174.600 -0.122 0.000 1.097 222 S CA -0.688 57.364 58.200 -0.246 0.000 1.099 222 S CB 0.049 63.140 63.200 -0.182 0.000 0.976 222 S HN 0.571 nan 8.310 nan 0.000 0.471 223 I N 4.438 124.930 120.570 -0.130 0.000 2.396 223 I HA 0.249 4.416 4.170 -0.004 0.000 0.289 223 I C 0.080 176.064 176.117 -0.221 0.000 1.056 223 I CA -0.334 60.790 61.300 -0.293 0.000 1.365 223 I CB 0.933 38.622 38.000 -0.519 0.000 1.407 223 I HN 0.653 nan 8.210 nan 0.000 0.509 224 C N 8.115 127.319 119.300 -0.161 0.000 2.621 224 C HA 0.349 4.806 4.460 -0.004 0.000 0.272 224 C C 0.774 175.622 174.990 -0.236 0.000 1.119 224 C CA -0.525 58.465 59.018 -0.046 0.000 1.593 224 C CB -1.113 26.715 27.740 0.146 0.000 1.749 224 C HN 0.885 nan 8.230 nan 0.000 0.420 225 N N 1.893 120.304 118.700 -0.481 0.000 2.241 225 N HA 0.068 4.805 4.740 -0.004 0.000 0.238 225 N C 0.373 175.423 175.510 -0.767 0.000 1.244 225 N CA -0.142 52.325 53.050 -0.971 0.000 0.880 225 N CB 0.077 37.943 38.487 -1.035 0.000 1.179 225 N HN 0.805 nan 8.380 nan 0.000 0.513 226 W N -0.063 121.170 121.300 -0.113 0.000 2.829 226 W HA -0.175 4.482 4.660 -0.005 0.000 0.293 226 W C 1.049 177.611 176.519 0.072 0.000 1.133 226 W CA 0.372 57.671 57.345 -0.076 0.000 0.572 226 W CB -2.415 26.882 29.460 -0.271 0.000 2.175 226 W HN 0.507 nan 8.180 nan 0.000 1.311 227 G N -1.726 107.180 108.800 0.177 0.000 2.179 227 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.260 227 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.260 227 G C 0.016 175.000 174.900 0.140 0.000 0.977 227 G CA 0.315 45.516 45.100 0.169 0.000 0.641 227 G HN 0.261 nan 8.290 nan 0.000 0.533 228 Y N 0.674 120.941 120.300 -0.054 0.000 2.511 228 Y HA 0.389 4.936 4.550 -0.005 0.000 0.332 228 Y C 1.743 177.549 175.900 -0.157 0.000 1.177 228 Y CA 0.325 58.408 58.100 -0.028 0.000 1.422 228 Y CB 0.413 38.933 38.460 0.100 0.000 1.271 228 Y HN 0.533 nan 8.280 nan 0.000 0.550 229 Q N 1.028 120.827 119.800 -0.001 0.000 2.480 229 Q HA -0.337 4.001 4.340 -0.004 0.000 0.265 229 Q C -0.619 175.268 176.000 -0.188 0.000 1.072 229 Q CA 0.637 56.414 55.803 -0.045 0.000 1.018 229 Q CB -1.474 27.277 28.738 0.023 0.000 1.433 229 Q HN 0.829 nan 8.270 nan 0.000 0.513 230 N N -1.741 116.585 118.700 -0.623 0.000 2.641 230 N HA -0.161 4.577 4.740 -0.004 0.000 0.267 230 N C -1.931 172.525 175.510 -1.757 0.000 1.087 230 N CA 1.141 53.252 53.050 -1.564 0.000 0.731 230 N CB -0.606 37.231 38.487 -1.084 0.000 0.886 230 N HN 0.350 nan 8.380 nan 0.000 0.547 231 P HA -0.146 nan 4.420 nan 0.000 0.222 231 P C 1.392 177.472 177.300 -2.034 0.000 1.147 231 P CA 1.182 62.943 63.100 -2.233 0.000 0.790 231 P CB -0.231 30.572 31.700 -1.495 0.000 0.780 232 W N 0.532 121.130 121.300 -1.169 0.000 2.387 232 W HA -0.045 4.613 4.660 -0.004 0.000 0.272 232 W C 1.391 177.415 176.519 -0.824 0.000 1.224 232 W CA 0.483 57.257 57.345 -0.953 0.000 1.210 232 W CB -2.249 26.785 29.460 -0.711 0.000 1.125 232 W HN -0.135 nan 8.180 nan 0.000 0.572 233 N N 0.126 118.299 118.700 -0.878 0.000 2.354 233 N HA -0.095 4.642 4.740 -0.004 0.000 0.179 233 N C 1.362 176.627 175.510 -0.408 0.000 1.021 233 N CA 1.805 54.560 53.050 -0.491 0.000 0.887 233 N CB -0.676 37.607 38.487 -0.340 0.000 0.974 233 N HN 0.727 nan 8.380 nan 0.000 0.437 234 W N -2.282 118.673 121.300 -0.574 0.000 2.199 234 W HA 0.525 5.183 4.660 -0.004 0.000 0.264 234 W C 0.936 177.097 176.519 -0.596 0.000 0.923 234 W CA 0.021 57.068 57.345 -0.498 0.000 1.221 234 W CB -0.277 28.943 29.460 -0.401 0.000 0.974 234 W HN -0.101 nan 8.180 nan 0.000 0.562 235 A N 2.055 124.210 122.820 -1.109 0.000 1.970 235 A HA 0.401 4.718 4.320 -0.004 0.000 0.216 235 A C 1.485 178.562 177.584 -0.844 0.000 1.170 235 A CA 1.066 52.516 52.037 -0.979 0.000 0.645 235 A CB -1.009 17.101 19.000 -1.484 0.000 0.816 235 A HN 0.185 nan 8.150 nan 0.000 0.447 236 A N -1.015 121.125 122.820 -1.132 0.000 2.546 236 A HA 0.430 4.747 4.320 -0.004 0.000 0.243 236 A C 1.663 178.684 177.584 -0.940 0.000 1.063 236 A CA 0.714 52.157 52.037 -0.990 0.000 0.757 236 A CB -0.700 17.836 19.000 -0.773 0.000 0.991 236 A HN 2.020 nan 8.150 nan 0.000 0.503 237 G N 1.402 109.382 108.800 -1.366 0.000 2.268 237 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.240 237 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.240 237 G C 0.883 175.658 174.900 -0.208 0.000 1.010 237 G CA 0.798 45.548 45.100 -0.584 0.000 0.618 237 G HN 0.748 nan 8.290 nan 0.000 0.516 238 Q N -0.118 119.562 119.800 -0.200 0.000 2.259 238 Q HA 0.585 4.923 4.340 -0.004 0.000 0.201 238 Q C 1.075 177.084 176.000 0.015 0.000 0.938 238 Q CA 1.157 56.929 55.803 -0.052 0.000 0.872 238 Q CB 0.576 29.306 28.738 -0.013 0.000 0.971 238 Q HN 1.147 nan 8.270 nan 0.000 0.494 239 A N 0.316 123.163 122.820 0.044 0.000 2.604 239 A HA 0.407 4.725 4.320 -0.004 0.000 0.295 239 A C -2.431 175.333 177.584 0.301 0.000 1.067 239 A CA -1.133 50.981 52.037 0.129 0.000 0.683 239 A CB 0.893 19.933 19.000 0.066 0.000 1.281 239 A HN -0.174 nan 8.150 nan 0.000 0.407 240 P HA 0.129 nan 4.420 nan 0.000 0.233 240 P C -0.014 177.400 177.300 0.189 0.000 1.167 240 P CA 0.796 64.073 63.100 0.294 0.000 0.770 240 P CB -0.345 31.459 31.700 0.173 0.000 0.837 241 L N -3.398 117.880 121.223 0.091 0.000 2.505 241 L HA 0.777 5.114 4.340 -0.004 0.000 0.259 241 L C -2.009 174.834 176.870 -0.045 0.000 0.952 241 L CA -1.352 53.395 54.840 -0.154 0.000 0.840 241 L CB 1.607 43.588 42.059 -0.130 0.000 1.358 241 L HN -0.127 nan 8.230 nan 0.000 0.409 242 W N 0.568 121.782 121.300 -0.143 0.000 2.957 242 W HA 0.704 5.362 4.660 -0.004 0.000 0.336 242 W C -0.839 175.580 176.519 -0.167 0.000 1.087 242 W CA -0.998 56.195 57.345 -0.253 0.000 1.235 242 W CB 0.888 30.087 29.460 -0.435 0.000 1.399 242 W HN 0.425 nan 8.180 nan 0.000 0.480 243 R N 2.046 122.537 120.500 -0.015 0.000 2.489 243 R HA 0.137 4.474 4.340 -0.004 0.000 0.287 243 R C 0.977 177.351 176.300 0.122 0.000 1.053 243 R CA 0.811 56.929 56.100 0.030 0.000 1.036 243 R CB 0.953 31.307 30.300 0.090 0.000 0.966 243 R HN 0.833 nan 8.270 nan 0.000 0.432 244 T N -2.621 112.025 114.554 0.153 0.000 3.023 244 T HA 0.087 4.434 4.350 -0.004 0.000 0.253 244 T C 0.763 175.658 174.700 0.324 0.000 1.038 244 T CA -0.019 62.270 62.100 0.314 0.000 0.962 244 T CB 0.190 69.200 68.868 0.237 0.000 1.018 244 T HN 0.558 nan 8.240 nan 0.000 0.521 245 S N 0.772 116.621 115.700 0.247 0.000 2.656 245 S HA 0.595 5.062 4.470 -0.004 0.000 0.273 245 S C -0.145 174.613 174.600 0.264 0.000 1.168 245 S CA -0.507 57.848 58.200 0.259 0.000 0.817 245 S CB 1.035 64.345 63.200 0.183 0.000 1.146 245 S HN 0.457 nan 8.310 nan 0.000 0.475 246 T N -0.246 114.452 114.554 0.241 0.000 2.701 246 T HA 0.339 4.686 4.350 -0.004 0.000 0.303 246 T C -0.405 174.360 174.700 0.109 0.000 1.030 246 T CA -0.209 61.977 62.100 0.143 0.000 1.010 246 T CB -0.587 68.372 68.868 0.152 0.000 1.007 246 T HN 0.607 nan 8.240 nan 0.000 0.532 247 D N -0.050 120.351 120.400 0.002 0.000 2.414 247 D HA 0.116 4.753 4.640 -0.004 0.000 0.242 247 D C 1.198 177.464 176.300 -0.057 0.000 1.129 247 D CA -0.305 53.598 54.000 -0.161 0.000 0.885 247 D CB 0.553 40.956 40.800 -0.660 0.000 1.198 247 D HN 0.575 nan 8.370 nan 0.000 0.437 248 I N 1.268 121.841 120.570 0.005 0.000 2.493 248 I HA -0.022 4.146 4.170 -0.004 0.000 0.254 248 I C 0.568 176.689 176.117 0.007 0.000 1.160 248 I CA 0.959 62.301 61.300 0.069 0.000 1.445 248 I CB 0.295 38.381 38.000 0.144 0.000 1.086 248 I HN 0.314 nan 8.210 nan 0.000 0.433 249 I N -1.182 119.331 120.570 -0.096 0.000 2.752 249 I HA 0.254 4.421 4.170 -0.004 0.000 0.295 249 I C -1.639 174.347 176.117 -0.217 0.000 1.219 249 I CA -0.809 60.446 61.300 -0.075 0.000 1.030 249 I CB 1.786 39.740 38.000 -0.077 0.000 1.259 249 I HN -0.210 nan 8.210 nan 0.000 0.423 250 Y N 5.575 125.910 120.300 0.058 0.000 2.387 250 Y HA 0.310 4.857 4.550 -0.005 0.000 0.336 250 Y C -0.465 175.472 175.900 0.062 0.000 1.067 250 Y CA -0.161 57.995 58.100 0.094 0.000 1.114 250 Y CB 1.142 39.637 38.460 0.058 0.000 1.208 250 Y HN 0.415 nan 8.280 nan 0.000 0.458 251 Y N 2.235 122.561 120.300 0.043 0.000 2.729 251 Y HA 0.302 4.850 4.550 -0.004 0.000 0.331 251 Y C 1.070 176.946 175.900 -0.040 0.000 1.208 251 Y CA 1.392 59.431 58.100 -0.102 0.000 1.521 251 Y CB 0.044 38.379 38.460 -0.209 0.000 1.233 251 Y HN 0.838 nan 8.280 nan 0.000 0.539 252 G N 3.538 112.044 108.800 -0.491 0.000 2.238 252 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.217 252 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.217 252 G C 0.022 174.807 174.900 -0.192 0.000 0.996 252 G CA -0.171 44.704 45.100 -0.374 0.000 0.632 252 G HN 0.588 nan 8.290 nan 0.000 0.503 253 N N 1.054 119.687 118.700 -0.113 0.000 2.495 253 N HA 0.501 5.238 4.740 -0.004 0.000 0.280 253 N C 0.108 175.566 175.510 -0.088 0.000 1.168 253 N CA -0.265 52.750 53.050 -0.060 0.000 0.978 253 N CB 0.656 39.153 38.487 0.016 0.000 1.191 253 N HN 0.222 nan 8.380 nan 0.000 0.497 254 Q N 0.888 120.650 119.800 -0.064 0.000 2.299 254 Q HA 0.377 4.715 4.340 -0.004 0.000 0.246 254 Q C -2.043 173.907 176.000 -0.084 0.000 0.935 254 Q CA -1.471 54.288 55.803 -0.073 0.000 0.887 254 Q CB 0.095 28.812 28.738 -0.035 0.000 1.223 254 Q HN 0.304 nan 8.270 nan 0.000 0.439 255 P HA -0.027 nan 4.420 nan 0.000 0.264 255 P C -0.704 176.546 177.300 -0.083 0.000 1.183 255 P CA 0.331 63.234 63.100 -0.327 0.000 0.763 255 P CB 0.570 31.780 31.700 -0.816 0.000 0.807 256 S N 2.778 118.479 115.700 0.002 0.000 2.561 256 S HA 0.377 4.845 4.470 -0.004 0.000 0.303 256 S C 0.808 175.563 174.600 0.258 0.000 1.110 256 S CA -0.636 57.665 58.200 0.168 0.000 1.034 256 S CB 0.592 63.848 63.200 0.092 0.000 1.010 256 S HN 0.285 nan 8.310 nan 0.000 0.482 257 M N 4.637 124.405 119.600 0.279 0.000 2.159 257 M HA 0.012 4.490 4.480 -0.004 0.000 0.263 257 M C 1.754 178.112 176.300 0.096 0.000 1.063 257 M CA 2.131 57.517 55.300 0.143 0.000 1.110 257 M CB -1.209 31.372 32.600 -0.031 0.000 1.374 257 M HN 0.766 nan 8.290 nan 0.000 0.411 258 T N -0.742 113.868 114.554 0.092 0.000 2.708 258 T HA -0.143 4.205 4.350 -0.004 0.000 0.266 258 T C 1.986 176.749 174.700 0.104 0.000 1.037 258 T CA 1.862 64.015 62.100 0.087 0.000 1.146 258 T CB -0.546 68.368 68.868 0.078 0.000 0.865 258 T HN 0.545 nan 8.240 nan 0.000 0.435 259 S N 0.666 116.431 115.700 0.108 0.000 2.368 259 S HA 0.001 4.469 4.470 -0.004 0.000 0.224 259 S C 2.019 176.704 174.600 0.141 0.000 1.029 259 S CA 0.906 59.177 58.200 0.119 0.000 0.988 259 S CB -0.523 62.742 63.200 0.107 0.000 0.838 259 S HN 0.469 nan 8.310 nan 0.000 0.462 260 L N 0.933 122.229 121.223 0.122 0.000 1.989 260 L HA -0.094 4.243 4.340 -0.004 0.000 0.211 260 L C 2.265 179.287 176.870 0.253 0.000 1.071 260 L CA 1.702 56.624 54.840 0.137 0.000 0.749 260 L CB -0.330 41.709 42.059 -0.034 0.000 0.890 260 L HN 0.382 nan 8.230 nan 0.000 0.431 261 L N -1.023 120.306 121.223 0.177 0.000 2.093 261 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 261 L C 2.793 179.798 176.870 0.225 0.000 1.085 261 L CA 1.299 56.263 54.840 0.207 0.000 0.755 261 L CB -0.560 41.580 42.059 0.134 0.000 0.904 261 L HN 0.343 nan 8.230 nan 0.000 0.435 262 S N 0.243 116.043 115.700 0.167 0.000 2.356 262 S HA -0.177 4.290 4.470 -0.004 0.000 0.223 262 S C 1.786 176.456 174.600 0.118 0.000 1.032 262 S CA 1.765 60.041 58.200 0.126 0.000 1.005 262 S CB -0.176 63.090 63.200 0.110 0.000 0.867 262 S HN 0.424 nan 8.310 nan 0.000 0.449 263 N N 0.526 119.328 118.700 0.169 0.000 2.120 263 N HA -0.035 4.702 4.740 -0.004 0.000 0.188 263 N C 1.344 176.874 175.510 0.034 0.000 1.024 263 N CA 1.352 54.488 53.050 0.143 0.000 0.852 263 N CB -0.627 38.013 38.487 0.255 0.000 1.003 263 N HN 0.519 nan 8.380 nan 0.000 0.424 264 F N 1.873 121.791 119.950 -0.053 0.000 2.069 264 F HA -0.184 4.340 4.527 -0.004 0.000 0.298 264 F C 1.765 177.453 175.800 -0.187 0.000 1.113 264 F CA 1.521 59.395 58.000 -0.209 0.000 1.214 264 F CB -0.388 38.568 39.000 -0.073 0.000 0.978 264 F HN -0.038 nan 8.300 nan 0.000 0.474 265 D N 0.033 120.336 120.400 -0.162 0.000 2.123 265 D HA -0.203 4.435 4.640 -0.004 0.000 0.196 265 D C 2.155 178.238 176.300 -0.361 0.000 0.992 265 D CA 1.503 55.340 54.000 -0.271 0.000 0.833 265 D CB -0.511 40.266 40.800 -0.039 0.000 0.954 265 D HN 0.517 nan 8.370 nan 0.000 0.455 266 Q N -0.586 119.071 119.800 -0.239 0.000 2.436 266 Q HA -0.019 4.318 4.340 -0.004 0.000 0.209 266 Q C 1.591 177.426 176.000 -0.275 0.000 0.965 266 Q CA 0.673 56.343 55.803 -0.222 0.000 0.910 266 Q CB 0.181 28.897 28.738 -0.037 0.000 0.980 266 Q HN 0.080 nan 8.270 nan 0.000 0.491 267 T N 0.013 114.346 114.554 -0.368 0.000 3.081 267 T HA 0.167 4.515 4.350 -0.004 0.000 0.250 267 T C 0.368 174.800 174.700 -0.447 0.000 1.100 267 T CA -0.139 61.772 62.100 -0.314 0.000 1.038 267 T CB 0.178 68.822 68.868 -0.373 0.000 0.962 267 T HN 0.091 nan 8.240 nan 0.000 0.516 268 L N 3.375 124.153 121.223 -0.741 0.000 2.454 268 L HA 0.284 4.622 4.340 -0.004 0.000 0.284 268 L C -0.203 176.051 176.870 -1.026 0.000 1.139 268 L CA 0.070 54.481 54.840 -0.715 0.000 0.911 268 L CB -0.038 41.651 42.059 -0.616 0.000 1.262 268 L HN 0.254 nan 8.230 nan 0.000 0.453 269 H N 3.969 122.828 119.070 -0.352 0.000 2.538 269 H HA 0.169 4.722 4.556 -0.004 0.000 0.239 269 H C -1.926 173.315 175.328 -0.144 0.000 1.401 269 H CA -1.277 54.574 56.048 -0.328 0.000 1.499 269 H CB 1.212 30.724 29.762 -0.415 0.000 1.624 269 H HN 0.400 nan 8.280 nan 0.000 0.524 270 P HA -0.108 nan 4.420 nan 0.000 0.225 270 P C 1.545 178.874 177.300 0.049 0.000 1.156 270 P CA 0.989 64.080 63.100 -0.015 0.000 0.787 270 P CB 0.079 31.761 31.700 -0.031 0.000 0.802 271 T N -3.451 111.140 114.554 0.060 0.000 3.055 271 T HA 0.188 4.535 4.350 -0.004 0.000 0.265 271 T C 1.839 176.650 174.700 0.184 0.000 1.111 271 T CA 0.825 62.990 62.100 0.107 0.000 1.118 271 T CB -0.615 68.291 68.868 0.063 0.000 0.909 271 T HN 0.002 nan 8.240 nan 0.000 0.501 272 A N 0.441 123.333 122.820 0.120 0.000 2.095 272 A HA 0.300 4.618 4.320 -0.004 0.000 0.212 272 A C 1.346 178.881 177.584 -0.081 0.000 1.162 272 A CA -0.052 52.020 52.037 0.057 0.000 0.753 272 A CB -0.190 18.876 19.000 0.111 0.000 0.840 272 A HN 0.626 nan 8.150 nan 0.000 0.468 273 Q N 1.118 120.885 119.800 -0.055 0.000 2.278 273 Q HA 0.493 4.830 4.340 -0.004 0.000 0.257 273 Q C -1.049 174.779 176.000 -0.285 0.000 0.928 273 Q CA -0.576 55.095 55.803 -0.220 0.000 0.932 273 Q CB 0.381 29.028 28.738 -0.152 0.000 1.221 273 Q HN 0.755 nan 8.270 nan 0.000 0.434 274 H N 0.393 119.380 119.070 -0.138 0.000 2.938 274 H HA 0.056 4.609 4.556 -0.005 0.000 0.273 274 H C -0.778 174.391 175.328 -0.264 0.000 1.380 274 H CA -0.201 55.740 56.048 -0.179 0.000 1.314 274 H CB 0.060 29.765 29.762 -0.095 0.000 1.880 274 H HN 0.734 nan 8.280 nan 0.000 0.489 275 T N -1.659 112.820 114.554 -0.126 0.000 3.852 275 T HA -0.183 4.164 4.350 -0.004 0.000 0.361 275 T C 1.293 175.675 174.700 -0.530 0.000 0.759 275 T CA 2.258 64.198 62.100 -0.265 0.000 1.899 275 T CB -2.392 66.323 68.868 -0.255 0.000 1.822 275 T HN 2.382 nan 8.240 nan 0.000 0.778 276 G N -0.849 107.661 108.800 -0.483 0.000 2.176 276 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.253 276 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.253 276 G C -0.228 174.399 174.900 -0.456 0.000 0.979 276 G CA 0.098 44.971 45.100 -0.377 0.000 0.641 276 G HN 1.026 nan 8.290 nan 0.000 0.530 277 Y N -0.107 119.944 120.300 -0.414 0.000 2.331 277 Y HA 0.729 5.277 4.550 -0.005 0.000 0.338 277 Y C 0.046 175.530 175.900 -0.693 0.000 0.992 277 Y CA -1.695 56.252 58.100 -0.255 0.000 1.121 277 Y CB 1.002 39.447 38.460 -0.024 0.000 1.184 277 Y HN 0.165 nan 8.280 nan 0.000 0.469 278 Y N 1.446 121.478 120.300 -0.446 0.000 2.425 278 Y HA 0.334 4.881 4.550 -0.005 0.000 0.344 278 Y C 0.059 175.076 175.900 -1.472 0.000 0.969 278 Y CA -1.398 56.278 58.100 -0.706 0.000 1.052 278 Y CB 1.452 39.663 38.460 -0.415 0.000 1.215 278 Y HN 0.550 nan 8.280 nan 0.000 0.451 279 N N 2.225 120.399 118.700 -0.876 0.000 2.492 279 N HA -0.012 4.725 4.740 -0.004 0.000 0.262 279 N C -1.083 174.087 175.510 -0.567 0.000 1.202 279 N CA 0.381 52.938 53.050 -0.823 0.000 0.926 279 N CB 0.840 39.155 38.487 -0.286 0.000 1.078 279 N HN 0.637 nan 8.380 nan 0.000 0.454 280 D N 1.905 121.998 120.400 -0.511 0.000 2.461 280 D HA 0.242 4.879 4.640 -0.004 0.000 0.240 280 D C -2.015 174.174 176.300 -0.184 0.000 1.094 280 D CA -2.072 51.751 54.000 -0.294 0.000 0.868 280 D CB 1.394 42.061 40.800 -0.222 0.000 1.062 280 D HN 0.235 nan 8.370 nan 0.000 0.530 281 P HA 0.143 nan 4.420 nan 0.000 0.253 281 P C -0.481 176.906 177.300 0.146 0.000 1.260 281 P CA 0.104 63.074 63.100 -0.217 0.000 0.800 281 P CB 0.293 31.527 31.700 -0.776 0.000 1.162 282 D N -1.391 119.132 120.400 0.204 0.000 10.518 282 D HA -0.092 4.545 4.640 -0.004 0.000 0.346 282 D C -0.350 176.198 176.300 0.413 0.000 3.133 282 D CA -0.141 54.027 54.000 0.281 0.000 2.615 282 D CB -0.934 40.012 40.800 0.243 0.000 1.262 282 D HN -0.122 nan 8.370 nan 0.000 0.953 283 M N 0.972 120.718 119.600 0.243 0.000 2.252 283 M HA 0.200 4.678 4.480 -0.004 0.000 0.333 283 M C 0.389 176.752 176.300 0.105 0.000 1.111 283 M CA 0.053 55.448 55.300 0.158 0.000 1.140 283 M CB 0.242 32.881 32.600 0.066 0.000 1.538 283 M HN 0.206 nan 8.290 nan 0.000 0.448 284 L N 3.357 124.554 121.223 -0.043 0.000 2.456 284 L HA 0.021 4.358 4.340 -0.004 0.000 0.272 284 L C 0.994 177.762 176.870 -0.170 0.000 1.189 284 L CA 0.338 54.990 54.840 -0.314 0.000 0.846 284 L CB 0.332 42.123 42.059 -0.447 0.000 1.111 284 L HN 0.847 nan 8.230 nan 0.000 0.475 285 M N 1.989 121.540 119.600 -0.083 0.000 2.371 285 M HA 0.101 4.579 4.480 -0.004 0.000 0.246 285 M C -0.053 176.150 176.300 -0.162 0.000 1.103 285 M CA -0.199 55.012 55.300 -0.148 0.000 1.010 285 M CB 0.497 32.916 32.600 -0.301 0.000 1.457 285 M HN 0.311 nan 8.290 nan 0.000 0.486 286 V N 2.004 121.807 119.914 -0.186 0.000 2.584 286 V HA -0.002 4.115 4.120 -0.004 0.000 0.303 286 V C 1.382 177.443 176.094 -0.055 0.000 1.035 286 V CA 1.654 63.902 62.300 -0.087 0.000 1.172 286 V CB -0.261 31.445 31.823 -0.194 0.000 0.896 286 V HN 0.879 nan 8.190 nan 0.000 0.486 287 G N 4.066 112.869 108.800 0.005 0.000 2.176 287 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.253 287 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.253 287 G C 0.153 175.032 174.900 -0.034 0.000 0.979 287 G CA 0.215 45.308 45.100 -0.011 0.000 0.641 287 G HN 0.560 nan 8.290 nan 0.000 0.530 288 M N 1.284 120.835 119.600 -0.082 0.000 2.241 288 M HA 0.278 4.755 4.480 -0.004 0.000 0.335 288 M C -0.025 176.222 176.300 -0.088 0.000 1.122 288 M CA -0.455 54.772 55.300 -0.122 0.000 1.164 288 M CB 0.267 32.743 32.600 -0.205 0.000 1.459 288 M HN 0.005 nan 8.290 nan 0.000 0.461 289 D N 1.718 122.068 120.400 -0.084 0.000 2.487 289 D HA 0.202 4.840 4.640 -0.004 0.000 0.243 289 D C 1.005 177.290 176.300 -0.025 0.000 1.154 289 D CA 1.416 55.386 54.000 -0.049 0.000 0.876 289 D CB 0.722 41.483 40.800 -0.065 0.000 1.161 289 D HN 0.875 nan 8.370 nan 0.000 0.478 290 G N 1.954 110.773 108.800 0.033 0.000 2.376 290 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.208 290 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.208 290 G C 0.171 175.200 174.900 0.216 0.000 1.032 290 G CA -0.642 44.511 45.100 0.089 0.000 0.641 290 G HN 0.391 nan 8.290 nan 0.000 0.503 291 F N 3.875 123.795 119.950 -0.050 0.000 2.467 291 F HA 0.536 5.061 4.527 -0.003 0.000 0.362 291 F C 1.631 177.395 175.800 -0.061 0.000 1.090 291 F CA -0.193 57.774 58.000 -0.055 0.000 1.202 291 F CB 1.011 39.981 39.000 -0.050 0.000 1.113 291 F HN 0.308 nan 8.300 nan 0.000 0.541 292 T N 0.616 115.142 114.554 -0.046 0.000 2.788 292 T HA 0.443 4.791 4.350 -0.004 0.000 0.287 292 T C 1.306 175.946 174.700 -0.100 0.000 1.007 292 T CA -0.271 61.782 62.100 -0.079 0.000 1.005 292 T CB 1.028 69.820 68.868 -0.127 0.000 1.012 292 T HN 0.621 nan 8.240 nan 0.000 0.530 293 A N 1.207 123.966 122.820 -0.102 0.000 1.917 293 A HA 0.076 4.393 4.320 -0.004 0.000 0.219 293 A C 2.687 180.138 177.584 -0.222 0.000 1.182 293 A CA 2.163 54.118 52.037 -0.136 0.000 0.633 293 A CB -1.629 17.297 19.000 -0.123 0.000 0.819 293 A HN 1.292 nan 8.150 nan 0.000 0.448 294 A N -0.952 121.732 122.820 -0.227 0.000 1.933 294 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 294 A C 2.123 179.526 177.584 -0.302 0.000 1.175 294 A CA 1.675 53.547 52.037 -0.275 0.000 0.628 294 A CB -0.540 18.331 19.000 -0.214 0.000 0.814 294 A HN 0.675 nan 8.150 nan 0.000 0.444 295 Q N -0.455 119.142 119.800 -0.338 0.000 2.119 295 Q HA -0.143 4.194 4.340 -0.004 0.000 0.201 295 Q C 1.808 177.618 176.000 -0.316 0.000 0.972 295 Q CA 1.269 56.772 55.803 -0.500 0.000 0.847 295 Q CB -0.206 27.946 28.738 -0.977 0.000 0.903 295 Q HN 0.611 nan 8.270 nan 0.000 0.433 296 N N 0.791 119.402 118.700 -0.148 0.000 2.104 296 N HA -0.138 4.599 4.740 -0.004 0.000 0.190 296 N C 1.625 177.090 175.510 -0.075 0.000 1.024 296 N CA 1.171 54.228 53.050 0.011 0.000 0.853 296 N CB -0.156 38.333 38.487 0.002 0.000 1.008 296 N HN 0.218 nan 8.380 nan 0.000 0.424 297 R N 0.024 120.358 120.500 -0.278 0.000 2.073 297 R HA -0.020 4.318 4.340 -0.004 0.000 0.234 297 R C 2.106 178.317 176.300 -0.150 0.000 1.134 297 R CA 1.548 57.372 56.100 -0.460 0.000 0.952 297 R CB -0.594 29.046 30.300 -1.100 0.000 0.850 297 R HN 0.205 nan 8.270 nan 0.000 0.433 298 T N 0.124 114.580 114.554 -0.165 0.000 2.720 298 T HA -0.199 4.148 4.350 -0.004 0.000 0.268 298 T C 1.620 176.329 174.700 0.015 0.000 1.037 298 T CA 1.481 63.531 62.100 -0.083 0.000 1.144 298 T CB -0.410 68.367 68.868 -0.153 0.000 0.864 298 T HN 0.316 nan 8.240 nan 0.000 0.444 299 H N 1.087 120.096 119.070 -0.101 0.000 2.319 299 H HA -0.019 4.535 4.556 -0.005 0.000 0.299 299 H C 2.164 177.448 175.328 -0.074 0.000 1.092 299 H CA 1.457 57.422 56.048 -0.140 0.000 1.302 299 H CB -0.370 29.307 29.762 -0.141 0.000 1.373 299 H HN 0.184 nan 8.280 nan 0.000 0.497 300 M N 0.306 119.991 119.600 0.141 0.000 2.117 300 M HA -0.146 4.331 4.480 -0.004 0.000 0.262 300 M C 1.944 178.405 176.300 0.268 0.000 1.065 300 M CA 1.002 56.417 55.300 0.191 0.000 1.114 300 M CB -0.979 31.802 32.600 0.303 0.000 1.361 300 M HN 0.271 nan 8.290 nan 0.000 0.408 301 N N 0.790 119.649 118.700 0.266 0.000 2.069 301 N HA -0.092 4.646 4.740 -0.004 0.000 0.191 301 N C 1.924 177.518 175.510 0.140 0.000 1.031 301 N CA 1.238 54.420 53.050 0.220 0.000 0.852 301 N CB -0.526 38.080 38.487 0.197 0.000 1.018 301 N HN 0.371 nan 8.380 nan 0.000 0.423 302 L N -0.993 120.290 121.223 0.100 0.000 2.109 302 L HA -0.038 4.300 4.340 -0.004 0.000 0.207 302 L C 2.416 179.477 176.870 0.319 0.000 1.086 302 L CA 0.703 55.502 54.840 -0.070 0.000 0.760 302 L CB -0.310 41.484 42.059 -0.443 0.000 0.910 302 L HN 0.293 nan 8.230 nan 0.000 0.437 303 W N 0.206 121.561 121.300 0.091 0.000 2.358 303 W HA -0.193 4.464 4.660 -0.005 0.000 0.303 303 W C 2.611 179.179 176.519 0.080 0.000 1.208 303 W CA 0.757 58.180 57.345 0.130 0.000 1.274 303 W CB -0.025 29.508 29.460 0.122 0.000 1.138 303 W HN 0.193 nan 8.180 nan 0.000 0.515 304 A N 0.228 123.217 122.820 0.282 0.000 1.902 304 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 304 A C 1.764 179.416 177.584 0.113 0.000 1.181 304 A CA 1.500 53.627 52.037 0.149 0.000 0.623 304 A CB -0.904 18.166 19.000 0.117 0.000 0.818 304 A HN 0.183 nan 8.150 nan 0.000 0.443 305 I N -0.499 120.150 120.570 0.132 0.000 2.454 305 I HA -0.135 4.032 4.170 -0.004 0.000 0.254 305 I C 2.563 178.754 176.117 0.123 0.000 1.156 305 I CA 1.620 62.996 61.300 0.126 0.000 1.433 305 I CB -0.121 37.962 38.000 0.138 0.000 1.082 305 I HN 0.291 nan 8.210 nan 0.000 0.432 306 S N 0.003 115.776 115.700 0.122 0.000 2.436 306 S HA 0.055 4.523 4.470 -0.004 0.000 0.228 306 S C 1.657 176.271 174.600 0.023 0.000 1.014 306 S CA 0.873 59.088 58.200 0.026 0.000 0.950 306 S CB -0.497 62.653 63.200 -0.083 0.000 0.784 306 S HN 0.737 nan 8.310 nan 0.000 0.504 307 G N 0.616 109.437 108.800 0.036 0.000 2.137 307 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.237 307 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.237 307 G C 0.165 175.001 174.900 -0.106 0.000 1.002 307 G CA 0.264 45.377 45.100 0.020 0.000 0.702 307 G HN 1.031 nan 8.290 nan 0.000 0.515 308 A N 0.230 122.987 122.820 -0.105 0.000 2.406 308 A HA 0.680 4.998 4.320 -0.004 0.000 0.243 308 A C -1.235 176.271 177.584 -0.129 0.000 1.082 308 A CA -0.631 51.296 52.037 -0.183 0.000 0.786 308 A CB 0.204 18.988 19.000 -0.359 0.000 1.029 308 A HN 0.218 nan 8.150 nan 0.000 0.495 309 P HA 0.143 nan 4.420 nan 0.000 0.266 309 P C -0.871 176.508 177.300 0.133 0.000 1.193 309 P CA 0.441 63.514 63.100 -0.045 0.000 0.770 309 P CB 0.237 31.930 31.700 -0.011 0.000 0.836 310 L N 3.647 124.928 121.223 0.097 0.000 2.426 310 L HA 0.337 4.674 4.340 -0.004 0.000 0.255 310 L C -0.209 176.799 176.870 0.230 0.000 1.080 310 L CA -0.159 54.785 54.840 0.174 0.000 0.960 310 L CB -0.138 41.977 42.059 0.093 0.000 1.326 310 L HN 0.202 nan 8.230 nan 0.000 0.441 311 L N 2.739 124.074 121.223 0.186 0.000 2.283 311 L HA 0.535 4.873 4.340 -0.004 0.000 0.281 311 L C 0.803 177.733 176.870 0.099 0.000 1.033 311 L CA -0.348 54.585 54.840 0.155 0.000 0.848 311 L CB 1.401 43.498 42.059 0.062 0.000 1.226 311 L HN 0.531 nan 8.230 nan 0.000 0.429 312 A N 2.153 125.071 122.820 0.164 0.000 2.483 312 A HA 0.451 4.768 4.320 -0.004 0.000 0.238 312 A C 1.116 178.691 177.584 -0.015 0.000 1.070 312 A CA 0.546 52.641 52.037 0.096 0.000 0.770 312 A CB 0.385 19.480 19.000 0.159 0.000 1.008 312 A HN 0.882 nan 8.150 nan 0.000 0.497 313 G N 1.340 110.124 108.800 -0.027 0.000 3.342 313 G HA2 0.114 4.071 3.960 -0.004 0.000 0.252 313 G HA3 0.114 4.071 3.960 -0.004 0.000 0.252 313 G C 0.310 175.237 174.900 0.045 0.000 1.011 313 G CA 0.142 45.179 45.100 -0.106 0.000 0.869 313 G HN 0.867 nan 8.290 nan 0.000 0.514 314 N N 0.576 119.358 118.700 0.138 0.000 2.347 314 N HA 0.121 4.858 4.740 -0.004 0.000 0.253 314 N C -1.169 174.511 175.510 0.283 0.000 1.274 314 N CA -0.437 52.684 53.050 0.118 0.000 0.941 314 N CB 0.917 39.426 38.487 0.037 0.000 1.200 314 N HN -0.135 nan 8.380 nan 0.000 0.514 315 D N 0.315 120.788 120.400 0.122 0.000 2.352 315 D HA 0.114 4.752 4.640 -0.004 0.000 0.245 315 D C 1.075 177.429 176.300 0.089 0.000 1.224 315 D CA -0.298 53.792 54.000 0.150 0.000 0.879 315 D CB 0.172 40.970 40.800 -0.002 0.000 1.057 315 D HN 0.497 nan 8.370 nan 0.000 0.491 316 L N 2.794 124.045 121.223 0.048 0.000 2.275 316 L HA -0.129 4.208 4.340 -0.004 0.000 0.215 316 L C 2.427 179.265 176.870 -0.054 0.000 1.119 316 L CA 1.289 56.089 54.840 -0.067 0.000 0.790 316 L CB -0.597 41.333 42.059 -0.215 0.000 0.919 316 L HN 0.482 nan 8.230 nan 0.000 0.443 317 T N -4.364 110.178 114.554 -0.020 0.000 2.995 317 T HA -0.111 4.237 4.350 -0.004 0.000 0.269 317 T C 1.511 176.206 174.700 -0.010 0.000 1.091 317 T CA 1.372 63.463 62.100 -0.015 0.000 1.128 317 T CB -0.429 68.444 68.868 0.009 0.000 0.891 317 T HN 0.430 nan 8.240 nan 0.000 0.492 318 T N -1.470 113.082 114.554 -0.005 0.000 3.084 318 T HA 0.433 4.780 4.350 -0.004 0.000 0.270 318 T C 0.389 175.077 174.700 -0.021 0.000 1.008 318 T CA -0.663 61.429 62.100 -0.012 0.000 0.900 318 T CB -0.402 68.459 68.868 -0.011 0.000 1.084 318 T HN 0.439 nan 8.240 nan 0.000 0.538 319 M N 4.147 123.731 119.600 -0.026 0.000 2.239 319 M HA 0.264 4.742 4.480 -0.004 0.000 0.348 319 M C 0.377 176.656 176.300 -0.036 0.000 1.239 319 M CA -0.024 55.255 55.300 -0.035 0.000 1.114 319 M CB 0.777 33.347 32.600 -0.051 0.000 1.641 319 M HN 0.402 nan 8.290 nan 0.000 0.453 320 T N 1.246 115.781 114.554 -0.031 0.000 2.849 320 T HA 0.170 4.518 4.350 -0.004 0.000 0.284 320 T C 0.930 175.611 174.700 -0.031 0.000 1.004 320 T CA -0.355 61.729 62.100 -0.028 0.000 1.021 320 T CB 1.456 70.311 68.868 -0.022 0.000 1.013 320 T HN 0.807 nan 8.240 nan 0.000 0.527 321 S N -0.348 115.338 115.700 -0.025 0.000 2.399 321 S HA -0.164 4.303 4.470 -0.004 0.000 0.231 321 S C 1.830 176.423 174.600 -0.012 0.000 1.022 321 S CA 1.651 59.838 58.200 -0.022 0.000 0.983 321 S CB -0.713 62.478 63.200 -0.016 0.000 0.803 321 S HN 0.867 nan 8.310 nan 0.000 0.480 322 E N -0.195 119.999 120.200 -0.011 0.000 2.058 322 E HA -0.153 4.194 4.350 -0.004 0.000 0.194 322 E C 1.844 178.441 176.600 -0.005 0.000 0.997 322 E CA 1.743 58.140 56.400 -0.006 0.000 0.801 322 E CB -0.367 29.324 29.700 -0.015 0.000 0.746 322 E HN 0.537 nan 8.360 nan 0.000 0.450 323 T N 0.615 115.159 114.554 -0.017 0.000 2.737 323 T HA -0.097 4.251 4.350 -0.004 0.000 0.265 323 T C 1.866 176.551 174.700 -0.025 0.000 1.038 323 T CA 1.314 63.401 62.100 -0.021 0.000 1.144 323 T CB -0.337 68.513 68.868 -0.029 0.000 0.866 323 T HN 0.361 nan 8.240 nan 0.000 0.434 324 A N 1.461 124.255 122.820 -0.043 0.000 1.908 324 A HA 0.042 4.359 4.320 -0.004 0.000 0.218 324 A C 2.633 180.204 177.584 -0.021 0.000 1.181 324 A CA 1.981 53.977 52.037 -0.069 0.000 0.627 324 A CB -1.429 17.522 19.000 -0.082 0.000 0.818 324 A HN 0.518 nan 8.150 nan 0.000 0.445 325 G N -0.137 108.674 108.800 0.018 0.000 2.442 325 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.219 325 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.219 325 G C 1.506 176.502 174.900 0.160 0.000 1.141 325 G CA 1.169 46.311 45.100 0.071 0.000 0.763 325 G HN 0.508 nan 8.290 nan 0.000 0.554 326 I N 0.139 120.809 120.570 0.167 0.000 2.286 326 I HA -0.066 4.101 4.170 -0.004 0.000 0.245 326 I C 2.636 178.913 176.117 0.267 0.000 1.104 326 I CA 0.535 62.014 61.300 0.299 0.000 1.397 326 I CB -0.169 37.890 38.000 0.099 0.000 1.072 326 I HN 0.107 nan 8.210 nan 0.000 0.417 327 L N 0.452 121.738 121.223 0.106 0.000 2.131 327 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 327 L C 2.031 179.006 176.870 0.175 0.000 1.092 327 L CA 1.434 56.322 54.840 0.079 0.000 0.759 327 L CB -0.369 41.600 42.059 -0.149 0.000 0.903 327 L HN 0.206 nan 8.230 nan 0.000 0.435 328 K N -0.689 119.778 120.400 0.112 0.000 2.374 328 K HA 0.044 4.361 4.320 -0.004 0.000 0.196 328 K C 0.469 177.095 176.600 0.042 0.000 1.023 328 K CA -0.301 56.052 56.287 0.109 0.000 1.103 328 K CB 0.007 32.532 32.500 0.042 0.000 0.848 328 K HN 0.116 nan 8.250 nan 0.000 0.528 329 N N 3.336 122.036 118.700 0.001 0.000 2.386 329 N HA -0.047 4.691 4.740 -0.004 0.000 0.273 329 N C -1.676 173.738 175.510 -0.160 0.000 1.331 329 N CA -0.971 51.978 53.050 -0.167 0.000 0.891 329 N CB 1.005 39.175 38.487 -0.527 0.000 1.139 329 N HN 0.014 nan 8.380 nan 0.000 0.487 330 P HA -0.059 nan 4.420 nan 0.000 0.225 330 P C 0.474 177.696 177.300 -0.131 0.000 1.156 330 P CA 1.066 64.105 63.100 -0.102 0.000 0.787 330 P CB 0.481 32.136 31.700 -0.074 0.000 0.802 331 E N -0.103 119.987 120.200 -0.184 0.000 2.107 331 E HA -0.053 4.294 4.350 -0.004 0.000 0.191 331 E C 2.095 178.577 176.600 -0.197 0.000 0.982 331 E CA 0.814 57.103 56.400 -0.185 0.000 0.809 331 E CB -0.382 29.191 29.700 -0.212 0.000 0.756 331 E HN 0.069 nan 8.360 nan 0.000 0.459 332 V N 1.668 121.416 119.914 -0.278 0.000 2.358 332 V HA -0.225 3.892 4.120 -0.004 0.000 0.246 332 V C 2.278 178.311 176.094 -0.101 0.000 1.047 332 V CA 1.347 63.523 62.300 -0.207 0.000 1.035 332 V CB -0.370 31.283 31.823 -0.283 0.000 0.658 332 V HN 0.229 nan 8.190 nan 0.000 0.452 333 I N 0.712 121.220 120.570 -0.103 0.000 2.208 333 I HA -0.265 3.903 4.170 -0.004 0.000 0.245 333 I C 2.637 178.705 176.117 -0.082 0.000 1.097 333 I CA 1.562 62.811 61.300 -0.085 0.000 1.363 333 I CB -0.545 37.394 38.000 -0.101 0.000 1.051 333 I HN 0.292 nan 8.210 nan 0.000 0.413 334 A N 0.191 122.962 122.820 -0.083 0.000 1.972 334 A HA -0.125 4.192 4.320 -0.004 0.000 0.219 334 A C 2.427 179.981 177.584 -0.050 0.000 1.169 334 A CA 1.508 53.505 52.037 -0.066 0.000 0.635 334 A CB -0.804 18.156 19.000 -0.067 0.000 0.810 334 A HN 0.247 nan 8.150 nan 0.000 0.446 335 V N 0.365 120.249 119.914 -0.049 0.000 2.307 335 V HA -0.267 3.850 4.120 -0.004 0.000 0.245 335 V C 2.318 178.407 176.094 -0.008 0.000 1.045 335 V CA 2.467 64.753 62.300 -0.024 0.000 1.024 335 V CB -0.804 31.008 31.823 -0.018 0.000 0.651 335 V HN 0.762 nan 8.190 nan 0.000 0.449 336 D N -0.484 119.908 120.400 -0.013 0.000 2.123 336 D HA -0.207 4.431 4.640 -0.004 0.000 0.196 336 D C 1.947 178.219 176.300 -0.047 0.000 0.992 336 D CA 1.173 55.164 54.000 -0.014 0.000 0.833 336 D CB 0.007 40.798 40.800 -0.016 0.000 0.954 336 D HN 0.357 nan 8.370 nan 0.000 0.455 337 Q N 0.496 120.262 119.800 -0.056 0.000 2.222 337 Q HA 0.083 4.420 4.340 -0.004 0.000 0.206 337 Q C -0.593 175.395 176.000 -0.020 0.000 0.877 337 Q CA -0.090 55.676 55.803 -0.062 0.000 0.958 337 Q CB 0.154 28.845 28.738 -0.078 0.000 1.075 337 Q HN 0.457 nan 8.270 nan 0.000 0.483 338 D N 0.557 120.956 120.400 -0.001 0.000 2.525 338 D HA -0.086 4.551 4.640 -0.004 0.000 0.235 338 D C 1.234 177.551 176.300 0.029 0.000 1.137 338 D CA 0.449 54.455 54.000 0.010 0.000 0.868 338 D CB 0.910 41.718 40.800 0.015 0.000 1.180 338 D HN 0.089 nan 8.370 nan 0.000 0.465 339 S N 3.453 119.163 115.700 0.017 0.000 2.474 339 S HA -0.183 4.284 4.470 -0.004 0.000 0.235 339 S C 1.799 176.415 174.600 0.028 0.000 0.997 339 S CA 0.487 58.701 58.200 0.023 0.000 0.949 339 S CB -0.042 63.165 63.200 0.013 0.000 0.766 339 S HN 0.606 nan 8.310 nan 0.000 0.517 340 R N 0.839 121.354 120.500 0.025 0.000 2.210 340 R HA 0.201 4.538 4.340 -0.004 0.000 0.203 340 R C 1.579 177.890 176.300 0.018 0.000 1.010 340 R CA 0.692 56.803 56.100 0.018 0.000 1.008 340 R CB -0.471 29.837 30.300 0.012 0.000 0.923 340 R HN 0.584 nan 8.270 nan 0.000 0.469 341 G N 0.672 109.503 108.800 0.052 0.000 2.153 341 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.252 341 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.252 341 G C -0.047 174.858 174.900 0.009 0.000 0.994 341 G CA 0.336 45.476 45.100 0.066 0.000 0.698 341 G HN 0.200 nan 8.290 nan 0.000 0.521 342 L N -0.307 120.935 121.223 0.032 0.000 2.421 342 L HA 0.522 4.859 4.340 -0.004 0.000 0.263 342 L C 0.892 177.784 176.870 0.036 0.000 1.122 342 L CA -0.664 54.188 54.840 0.019 0.000 0.804 342 L CB 1.156 43.227 42.059 0.019 0.000 1.150 342 L HN 0.269 nan 8.230 nan 0.000 0.457 343 Q N 0.333 120.143 119.800 0.016 0.000 2.243 343 Q HA 0.368 4.705 4.340 -0.004 0.000 0.252 343 Q C -0.009 176.007 176.000 0.026 0.000 0.909 343 Q CA -0.553 55.257 55.803 0.012 0.000 0.922 343 Q CB 1.702 30.421 28.738 -0.032 0.000 1.215 343 Q HN 0.777 nan 8.270 nan 0.000 0.427 344 G N 1.393 110.224 108.800 0.051 0.000 2.554 344 G HA2 0.365 4.323 3.960 -0.004 0.000 0.238 344 G HA3 0.365 4.323 3.960 -0.004 0.000 0.238 344 G C -0.499 174.465 174.900 0.108 0.000 1.259 344 G CA 0.032 45.191 45.100 0.100 0.000 0.843 344 G HN 0.617 nan 8.290 nan 0.000 0.582 345 V N -1.182 118.828 119.914 0.160 0.000 3.078 345 V HA 0.652 4.769 4.120 -0.004 0.000 0.311 345 V C -0.164 176.037 176.094 0.177 0.000 1.138 345 V CA -1.698 60.685 62.300 0.139 0.000 1.007 345 V CB 1.874 33.721 31.823 0.040 0.000 1.045 345 V HN 0.787 nan 8.190 nan 0.000 0.432 346 K N 1.216 121.647 120.400 0.052 0.000 2.379 346 K HA 0.424 4.741 4.320 -0.004 0.000 0.284 346 K C 0.609 177.114 176.600 -0.159 0.000 1.044 346 K CA 0.400 56.496 56.287 -0.319 0.000 0.974 346 K CB 1.430 33.695 32.500 -0.391 0.000 0.962 346 K HN 1.023 nan 8.250 nan 0.000 0.474 347 V N 0.615 120.436 119.914 -0.154 0.000 3.645 347 V HA 0.480 4.597 4.120 -0.004 0.000 0.275 347 V C 0.038 176.101 176.094 -0.051 0.000 1.356 347 V CA 0.315 62.582 62.300 -0.055 0.000 1.051 347 V CB 0.229 32.056 31.823 0.007 0.000 0.828 347 V HN 0.636 nan 8.190 nan 0.000 0.441 348 A N 0.192 122.953 122.820 -0.098 0.000 2.594 348 A HA 0.792 5.110 4.320 -0.004 0.000 0.296 348 A C -0.742 176.788 177.584 -0.089 0.000 1.061 348 A CA -0.092 51.908 52.037 -0.062 0.000 0.689 348 A CB 1.655 20.645 19.000 -0.015 0.000 1.280 348 A HN 0.300 nan 8.150 nan 0.000 0.406 349 E N 1.399 121.565 120.200 -0.057 0.000 3.428 349 E HA 0.184 4.532 4.350 -0.004 0.000 0.286 349 E C -0.756 175.824 176.600 -0.032 0.000 1.204 349 E CA -0.303 56.070 56.400 -0.046 0.000 1.015 349 E CB 0.358 30.030 29.700 -0.046 0.000 1.370 349 E HN 0.607 nan 8.360 nan 0.000 0.391 350 D N 0.357 120.741 120.400 -0.026 0.000 2.178 350 D HA -0.057 4.580 4.640 -0.004 0.000 0.201 350 D C 0.198 176.477 176.300 -0.035 0.000 0.980 350 D CA 1.241 55.227 54.000 -0.025 0.000 0.842 350 D CB 0.335 41.126 40.800 -0.014 0.000 0.948 350 D HN 0.198 nan 8.370 nan 0.000 0.472 351 T N 0.234 114.760 114.554 -0.047 0.000 2.807 351 T HA 0.279 4.626 4.350 -0.004 0.000 0.279 351 T C -0.203 174.462 174.700 -0.059 0.000 0.993 351 T CA -0.636 61.422 62.100 -0.071 0.000 0.970 351 T CB 1.953 70.743 68.868 -0.132 0.000 0.950 351 T HN -0.202 nan 8.240 nan 0.000 0.441 352 T N 2.836 117.361 114.554 -0.047 0.000 2.866 352 T HA 0.338 4.686 4.350 -0.004 0.000 0.293 352 T C 1.521 176.207 174.700 -0.023 0.000 1.005 352 T CA 1.324 63.410 62.100 -0.022 0.000 1.162 352 T CB -0.022 68.839 68.868 -0.011 0.000 0.968 352 T HN 1.059 nan 8.240 nan 0.000 0.530 353 G N 2.943 111.746 108.800 0.005 0.000 2.176 353 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.253 353 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.253 353 G C 0.071 174.982 174.900 0.018 0.000 0.979 353 G CA -0.312 44.800 45.100 0.021 0.000 0.641 353 G HN 0.682 nan 8.290 nan 0.000 0.530 354 L N 1.067 122.286 121.223 -0.006 0.000 2.295 354 L HA 0.572 4.909 4.340 -0.004 0.000 0.281 354 L C 0.124 177.002 176.870 0.014 0.000 1.018 354 L CA -0.492 54.351 54.840 0.004 0.000 0.841 354 L CB 1.437 43.472 42.059 -0.040 0.000 1.218 354 L HN 0.199 nan 8.230 nan 0.000 0.424 355 Q N 2.290 122.118 119.800 0.047 0.000 2.377 355 Q HA 0.797 5.134 4.340 -0.004 0.000 0.271 355 Q C -0.817 175.193 176.000 0.017 0.000 1.077 355 Q CA -0.745 55.055 55.803 -0.006 0.000 0.820 355 Q CB 3.218 31.968 28.738 0.021 0.000 1.347 355 Q HN 0.701 nan 8.270 nan 0.000 0.444 356 A N 2.072 124.840 122.820 -0.087 0.000 2.318 356 A HA 0.671 4.988 4.320 -0.004 0.000 0.317 356 A C -1.704 175.788 177.584 -0.153 0.000 1.159 356 A CA -0.396 51.639 52.037 -0.003 0.000 0.799 356 A CB 0.485 19.515 19.000 0.049 0.000 1.194 356 A HN 0.638 nan 8.150 nan 0.000 0.479 357 Y N 0.956 121.325 120.300 0.114 0.000 2.360 357 Y HA 0.587 5.134 4.550 -0.005 0.000 0.337 357 Y C 0.943 176.903 175.900 0.101 0.000 1.039 357 Y CA -0.129 58.044 58.100 0.121 0.000 1.109 357 Y CB 2.439 41.004 38.460 0.175 0.000 1.201 357 Y HN 0.800 nan 8.280 nan 0.000 0.458 358 G N 2.679 111.601 108.800 0.203 0.000 2.495 358 G HA2 0.583 4.540 3.960 -0.004 0.000 0.318 358 G HA3 0.583 4.540 3.960 -0.004 0.000 0.318 358 G C -1.757 173.212 174.900 0.114 0.000 1.257 358 G CA -0.938 44.240 45.100 0.131 0.000 0.962 358 G HN 0.467 nan 8.290 nan 0.000 0.483 359 K N 1.856 122.304 120.400 0.080 0.000 2.426 359 K HA 0.512 4.830 4.320 -0.004 0.000 0.254 359 K C -0.801 175.813 176.600 0.024 0.000 0.936 359 K CA -0.632 55.690 56.287 0.059 0.000 0.801 359 K CB 2.270 34.809 32.500 0.065 0.000 1.139 359 K HN 0.259 nan 8.250 nan 0.000 0.424 360 V N 6.258 126.182 119.914 0.017 0.000 2.439 360 V HA 0.163 4.281 4.120 -0.004 0.000 0.271 360 V C 0.383 176.476 176.094 -0.001 0.000 1.040 360 V CA -0.288 62.012 62.300 -0.001 0.000 1.002 360 V CB 0.323 32.146 31.823 -0.000 0.000 1.000 360 V HN 0.668 nan 8.190 nan 0.000 0.477 361 L N 3.913 125.127 121.223 -0.014 0.000 2.416 361 L HA 0.516 4.853 4.340 -0.004 0.000 0.263 361 L C 0.973 177.835 176.870 -0.014 0.000 1.065 361 L CA -0.546 54.286 54.840 -0.013 0.000 0.798 361 L CB 1.427 43.471 42.059 -0.025 0.000 1.267 361 L HN 0.741 nan 8.230 nan 0.000 0.467 362 S N -0.184 115.510 115.700 -0.010 0.000 2.569 362 S HA 0.479 4.946 4.470 -0.004 0.000 0.274 362 S C 0.407 174.997 174.600 -0.017 0.000 1.353 362 S CA -0.051 58.143 58.200 -0.009 0.000 1.023 362 S CB 0.843 64.040 63.200 -0.005 0.000 0.876 362 S HN 1.201 nan 8.310 nan 0.000 0.540 363 G N 0.954 109.746 108.800 -0.013 0.000 2.632 363 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.224 363 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.224 363 G C -0.413 174.474 174.900 -0.022 0.000 1.341 363 G CA -0.255 44.834 45.100 -0.018 0.000 0.880 363 G HN 1.334 nan 8.290 nan 0.000 0.566 364 T N 0.562 115.100 114.554 -0.027 0.000 2.812 364 T HA 0.649 4.996 4.350 -0.004 0.000 0.282 364 T C 1.065 175.736 174.700 -0.047 0.000 0.990 364 T CA 1.343 63.425 62.100 -0.030 0.000 0.960 364 T CB 1.207 70.062 68.868 -0.022 0.000 0.948 364 T HN 2.580 nan 8.240 nan 0.000 0.438 365 G N 3.328 112.092 108.800 -0.059 0.000 2.176 365 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.252 365 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.252 365 G C -0.213 174.611 174.900 -0.126 0.000 1.024 365 G CA -0.532 44.511 45.100 -0.094 0.000 0.755 365 G HN 0.649 nan 8.290 nan 0.000 0.507 366 N N 0.263 118.903 118.700 -0.101 0.000 2.342 366 N HA 0.690 5.427 4.740 -0.004 0.000 0.293 366 N C -0.020 175.431 175.510 -0.098 0.000 1.026 366 N CA -0.452 52.535 53.050 -0.104 0.000 0.857 366 N CB 1.468 39.912 38.487 -0.072 0.000 1.256 366 N HN 0.215 nan 8.380 nan 0.000 0.484 367 R N 0.456 120.886 120.500 -0.117 0.000 2.771 367 R HA 0.729 5.067 4.340 -0.004 0.000 0.274 367 R C -0.895 175.366 176.300 -0.064 0.000 0.987 367 R CA -0.856 55.191 56.100 -0.087 0.000 0.908 367 R CB 1.861 32.090 30.300 -0.118 0.000 1.213 367 R HN 0.603 nan 8.270 nan 0.000 0.468 368 A N 1.278 124.087 122.820 -0.020 0.000 2.325 368 A HA 0.776 5.093 4.320 -0.004 0.000 0.333 368 A C -0.770 176.842 177.584 0.047 0.000 1.155 368 A CA -0.617 51.422 52.037 0.005 0.000 0.814 368 A CB 1.430 20.440 19.000 0.016 0.000 1.206 368 A HN 0.313 nan 8.150 nan 0.000 0.482 369 V N 1.754 121.709 119.914 0.069 0.000 2.686 369 V HA 0.462 4.579 4.120 -0.004 0.000 0.306 369 V C -0.731 175.454 176.094 0.152 0.000 1.065 369 V CA -0.531 61.844 62.300 0.125 0.000 0.894 369 V CB 1.840 33.743 31.823 0.133 0.000 1.004 369 V HN 0.677 nan 8.190 nan 0.000 0.424 370 V N 5.809 125.846 119.914 0.205 0.000 2.384 370 V HA 0.480 4.597 4.120 -0.004 0.000 0.287 370 V C -0.258 175.984 176.094 0.247 0.000 1.020 370 V CA -0.502 61.919 62.300 0.202 0.000 0.850 370 V CB 1.673 33.583 31.823 0.146 0.000 0.987 370 V HN 0.646 nan 8.190 nan 0.000 0.436 371 L N 6.024 127.367 121.223 0.199 0.000 2.264 371 L HA 0.561 4.898 4.340 -0.004 0.000 0.289 371 L C -0.597 176.365 176.870 0.154 0.000 1.044 371 L CA -0.390 54.560 54.840 0.183 0.000 0.807 371 L CB 1.260 43.420 42.059 0.169 0.000 1.192 371 L HN 0.443 nan 8.230 nan 0.000 0.425 372 L N 4.460 125.786 121.223 0.171 0.000 2.356 372 L HA 0.510 4.847 4.340 -0.004 0.000 0.277 372 L C -0.592 176.339 176.870 0.101 0.000 0.996 372 L CA -0.147 54.770 54.840 0.128 0.000 0.822 372 L CB 1.660 43.822 42.059 0.170 0.000 1.256 372 L HN 0.447 nan 8.230 nan 0.000 0.413 373 N N 4.016 122.751 118.700 0.060 0.000 2.558 373 N HA 0.340 5.077 4.740 -0.004 0.000 0.242 373 N C 0.068 175.596 175.510 0.030 0.000 0.979 373 N CA -0.275 52.803 53.050 0.046 0.000 0.931 373 N CB 0.922 39.435 38.487 0.043 0.000 1.122 373 N HN 0.666 nan 8.380 nan 0.000 0.508 374 R N 0.593 121.117 120.500 0.039 0.000 2.317 374 R HA 0.058 4.396 4.340 -0.004 0.000 0.208 374 R C 0.681 176.995 176.300 0.022 0.000 0.914 374 R CA 0.150 56.270 56.100 0.034 0.000 1.060 374 R CB 0.065 30.400 30.300 0.059 0.000 1.015 374 R HN 0.589 nan 8.270 nan 0.000 0.498 375 T N -1.927 112.636 114.554 0.014 0.000 2.824 375 T HA 0.083 4.430 4.350 -0.004 0.000 0.277 375 T C 1.281 175.986 174.700 0.008 0.000 0.975 375 T CA -0.470 61.635 62.100 0.008 0.000 0.966 375 T CB 1.640 70.505 68.868 -0.006 0.000 1.054 375 T HN 0.050 nan 8.240 nan 0.000 0.533 376 S N -0.778 114.927 115.700 0.008 0.000 2.605 376 S HA 0.518 4.986 4.470 -0.004 0.000 0.217 376 S C 0.491 175.097 174.600 0.011 0.000 0.958 376 S CA -0.351 57.853 58.200 0.007 0.000 0.919 376 S CB -0.526 62.677 63.200 0.006 0.000 0.780 376 S HN 1.157 nan 8.310 nan 0.000 0.507 377 A N 0.758 123.593 122.820 0.024 0.000 2.475 377 A HA 0.864 5.181 4.320 -0.004 0.000 0.301 377 A C -0.092 177.527 177.584 0.059 0.000 1.059 377 A CA -0.545 51.515 52.037 0.038 0.000 0.710 377 A CB 1.050 20.081 19.000 0.053 0.000 1.288 377 A HN 0.742 nan 8.150 nan 0.000 0.408 378 A N 1.025 123.872 122.820 0.046 0.000 2.511 378 A HA 0.537 4.854 4.320 -0.004 0.000 0.242 378 A C -0.078 177.563 177.584 0.095 0.000 1.069 378 A CA 0.713 52.779 52.037 0.049 0.000 0.763 378 A CB -0.269 18.737 19.000 0.011 0.000 1.001 378 A HN 1.189 nan 8.150 nan 0.000 0.498 379 H N 0.060 119.126 119.070 -0.007 0.000 3.037 379 H HA 0.381 4.936 4.556 -0.002 0.000 0.355 379 H C -1.274 174.048 175.328 -0.009 0.000 1.263 379 H CA -0.647 55.396 56.048 -0.008 0.000 1.129 379 H CB 1.340 31.099 29.762 -0.004 0.000 1.861 379 H HN 0.652 nan 8.280 nan 0.000 0.546 380 D N 2.220 122.573 120.400 -0.078 0.000 2.382 380 D HA 0.241 4.879 4.640 -0.004 0.000 0.245 380 D C -0.114 176.274 176.300 0.147 0.000 1.120 380 D CA 0.505 54.509 54.000 0.007 0.000 0.890 380 D CB 0.724 41.476 40.800 -0.081 0.000 1.201 380 D HN 0.302 nan 8.370 nan 0.000 0.433 381 I N 1.166 121.781 120.570 0.076 0.000 2.498 381 I HA 0.215 4.382 4.170 -0.004 0.000 0.290 381 I C -0.064 176.081 176.117 0.047 0.000 1.032 381 I CA -0.626 60.722 61.300 0.080 0.000 1.073 381 I CB 2.205 40.261 38.000 0.092 0.000 1.251 381 I HN 0.036 nan 8.210 nan 0.000 0.426 382 T N 4.988 119.568 114.554 0.044 0.000 2.823 382 T HA 0.452 4.800 4.350 -0.004 0.000 0.279 382 T C -0.703 174.046 174.700 0.082 0.000 0.998 382 T CA -0.493 61.627 62.100 0.033 0.000 0.994 382 T CB 2.423 71.289 68.868 -0.004 0.000 0.960 382 T HN 0.303 nan 8.240 nan 0.000 0.448 383 V N 4.036 124.034 119.914 0.141 0.000 2.495 383 V HA 0.593 4.710 4.120 -0.004 0.000 0.298 383 V C -0.699 175.518 176.094 0.204 0.000 1.031 383 V CA -0.878 61.537 62.300 0.193 0.000 0.871 383 V CB 1.415 33.399 31.823 0.270 0.000 0.988 383 V HN 0.776 nan 8.190 nan 0.000 0.432 384 R N 4.975 125.587 120.500 0.187 0.000 2.407 384 R HA 0.322 4.659 4.340 -0.004 0.000 0.303 384 R C 0.657 177.203 176.300 0.410 0.000 0.981 384 R CA -0.393 55.809 56.100 0.171 0.000 0.905 384 R CB 1.331 31.681 30.300 0.083 0.000 1.099 384 R HN 0.884 nan 8.270 nan 0.000 0.459 385 W N 0.984 122.311 121.300 0.044 0.000 2.321 385 W HA -0.280 4.377 4.660 -0.004 0.000 0.306 385 W C 2.274 178.811 176.519 0.030 0.000 1.217 385 W CA 1.065 58.432 57.345 0.037 0.000 1.257 385 W CB -0.155 29.326 29.460 0.035 0.000 1.145 385 W HN 0.653 nan 8.180 nan 0.000 0.509 386 S N 0.208 116.075 115.700 0.278 0.000 2.374 386 S HA -0.245 4.223 4.470 -0.004 0.000 0.227 386 S C 1.277 175.951 174.600 0.122 0.000 1.037 386 S CA 1.776 60.071 58.200 0.159 0.000 1.024 386 S CB -0.800 62.465 63.200 0.109 0.000 0.861 386 S HN 0.174 nan 8.310 nan 0.000 0.456 387 D N 1.642 122.118 120.400 0.126 0.000 2.219 387 D HA 0.058 4.695 4.640 -0.004 0.000 0.205 387 D C 1.696 178.045 176.300 0.082 0.000 0.970 387 D CA 0.742 54.796 54.000 0.090 0.000 0.851 387 D CB -0.257 40.592 40.800 0.082 0.000 0.943 387 D HN 0.432 nan 8.370 nan 0.000 0.488 388 L N -0.482 120.804 121.223 0.104 0.000 2.599 388 L HA 0.146 4.483 4.340 -0.004 0.000 0.230 388 L C 1.340 178.228 176.870 0.029 0.000 1.141 388 L CA 0.305 55.181 54.840 0.059 0.000 0.877 388 L CB -0.066 42.015 42.059 0.036 0.000 1.009 388 L HN 0.064 nan 8.230 nan 0.000 0.447 389 G N 0.701 109.529 108.800 0.048 0.000 2.160 389 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.244 389 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.244 389 G C -0.030 174.882 174.900 0.020 0.000 1.022 389 G CA -0.095 45.024 45.100 0.033 0.000 0.741 389 G HN 0.230 nan 8.290 nan 0.000 0.508 390 L N 0.716 121.957 121.223 0.030 0.000 2.334 390 L HA 0.696 5.034 4.340 -0.004 0.000 0.272 390 L C 1.418 178.342 176.870 0.090 0.000 1.020 390 L CA -0.538 54.308 54.840 0.010 0.000 0.812 390 L CB 1.629 43.623 42.059 -0.108 0.000 1.264 390 L HN 0.356 nan 8.230 nan 0.000 0.439 391 T N -2.291 112.311 114.554 0.081 0.000 2.788 391 T HA 0.126 4.474 4.350 -0.004 0.000 0.287 391 T C 0.440 175.263 174.700 0.205 0.000 1.007 391 T CA -0.722 61.446 62.100 0.114 0.000 1.005 391 T CB 0.349 69.264 68.868 0.078 0.000 1.012 391 T HN 0.397 nan 8.240 nan 0.000 0.530 392 N N 1.521 120.328 118.700 0.178 0.000 3.193 392 N HA 0.463 5.200 4.740 -0.004 0.000 0.312 392 N C -0.416 175.206 175.510 0.185 0.000 1.261 392 N CA -0.048 53.120 53.050 0.198 0.000 1.208 392 N CB -0.638 37.906 38.487 0.096 0.000 1.471 392 N HN 0.828 nan 8.380 nan 0.000 0.548 393 A N -0.432 122.540 122.820 0.253 0.000 2.384 393 A HA 0.580 4.897 4.320 -0.004 0.000 0.312 393 A C 0.255 177.997 177.584 0.263 0.000 1.113 393 A CA -0.708 51.440 52.037 0.185 0.000 0.779 393 A CB 1.125 20.191 19.000 0.110 0.000 1.307 393 A HN 0.224 nan 8.150 nan 0.000 0.436 394 S N -0.342 115.471 115.700 0.188 0.000 2.552 394 S HA 0.466 4.933 4.470 -0.004 0.000 0.289 394 S C 0.162 174.876 174.600 0.190 0.000 1.304 394 S CA 0.559 58.886 58.200 0.211 0.000 1.063 394 S CB -0.129 63.145 63.200 0.124 0.000 0.848 394 S HN 1.940 nan 8.310 nan 0.000 0.499 395 A N 4.030 127.012 122.820 0.269 0.000 2.572 395 A HA 0.687 5.004 4.320 -0.004 0.000 0.295 395 A C -0.449 177.222 177.584 0.145 0.000 1.072 395 A CA -0.785 51.307 52.037 0.092 0.000 0.691 395 A CB 1.596 20.469 19.000 -0.211 0.000 1.291 395 A HN 0.661 nan 8.150 nan 0.000 0.404 396 T N 1.267 115.840 114.554 0.032 0.000 2.799 396 T HA 0.528 4.875 4.350 -0.004 0.000 0.286 396 T C -0.276 174.415 174.700 -0.015 0.000 0.973 396 T CA -0.239 61.880 62.100 0.033 0.000 1.035 396 T CB 1.051 69.921 68.868 0.003 0.000 0.932 396 T HN 0.533 nan 8.240 nan 0.000 0.469 397 V N 4.234 124.138 119.914 -0.017 0.000 2.427 397 V HA 0.564 4.681 4.120 -0.004 0.000 0.286 397 V C 0.268 176.270 176.094 -0.153 0.000 1.034 397 V CA -0.823 61.392 62.300 -0.141 0.000 0.893 397 V CB 1.328 32.941 31.823 -0.350 0.000 0.982 397 V HN 0.716 nan 8.190 nan 0.000 0.452 398 R N 2.624 123.037 120.500 -0.145 0.000 2.561 398 R HA 0.378 4.715 4.340 -0.004 0.000 0.297 398 R C -1.241 175.005 176.300 -0.090 0.000 0.969 398 R CA -0.631 55.410 56.100 -0.099 0.000 0.879 398 R CB 1.600 31.855 30.300 -0.074 0.000 1.178 398 R HN 0.787 nan 8.270 nan 0.000 0.445 399 D N 5.218 125.590 120.400 -0.046 0.000 2.313 399 D HA 0.103 4.740 4.640 -0.004 0.000 0.239 399 D C 0.930 177.226 176.300 -0.007 0.000 1.142 399 D CA -0.204 53.802 54.000 0.010 0.000 0.847 399 D CB 1.254 42.095 40.800 0.069 0.000 1.082 399 D HN 0.599 nan 8.370 nan 0.000 0.480 400 L N 2.749 123.944 121.223 -0.047 0.000 2.492 400 L HA 0.038 4.375 4.340 -0.004 0.000 0.223 400 L C 1.301 177.966 176.870 -0.343 0.000 1.132 400 L CA 0.197 54.913 54.840 -0.207 0.000 0.850 400 L CB 0.013 41.898 42.059 -0.289 0.000 0.966 400 L HN 0.485 nan 8.230 nan 0.000 0.454 401 W N -0.543 120.761 121.300 0.008 0.000 2.640 401 W HA 0.152 4.809 4.660 -0.005 0.000 0.271 401 W C 2.524 179.047 176.519 0.007 0.000 1.218 401 W CA 0.485 57.835 57.345 0.007 0.000 1.382 401 W CB 0.021 29.486 29.460 0.008 0.000 1.067 401 W HN -0.056 nan 8.180 nan 0.000 0.590 402 A N 0.497 123.438 122.820 0.203 0.000 2.119 402 A HA -0.000 4.317 4.320 -0.004 0.000 0.217 402 A C 0.919 178.541 177.584 0.064 0.000 1.153 402 A CA 0.549 52.659 52.037 0.122 0.000 0.692 402 A CB -0.360 18.702 19.000 0.104 0.000 0.799 402 A HN 0.198 nan 8.150 nan 0.000 0.458 403 R N -0.915 119.600 120.500 0.025 0.000 3.336 403 R HA -0.170 4.167 4.340 -0.004 0.000 0.260 403 R C -0.213 176.086 176.300 -0.002 0.000 1.032 403 R CA 1.316 57.408 56.100 -0.013 0.000 0.693 403 R CB -2.827 27.465 30.300 -0.013 0.000 1.134 403 R HN 0.854 nan 8.270 nan 0.000 0.433 404 Q N 0.561 120.363 119.800 0.003 0.000 2.289 404 Q HA 0.320 4.657 4.340 -0.004 0.000 0.270 404 Q C -1.114 174.885 176.000 -0.001 0.000 1.038 404 Q CA -0.779 55.029 55.803 0.010 0.000 0.812 404 Q CB 1.596 30.353 28.738 0.030 0.000 1.300 404 Q HN 0.109 nan 8.270 nan 0.000 0.427 405 N N 2.334 121.033 118.700 -0.003 0.000 2.452 405 N HA 0.077 4.814 4.740 -0.004 0.000 0.266 405 N C 0.378 175.895 175.510 0.011 0.000 1.175 405 N CA 0.130 53.175 53.050 -0.008 0.000 0.945 405 N CB 1.460 39.945 38.487 -0.004 0.000 1.063 405 N HN 0.503 nan 8.380 nan 0.000 0.472 406 V N -0.536 119.379 119.914 0.001 0.000 3.376 406 V HA 0.643 4.760 4.120 -0.004 0.000 0.313 406 V C 0.811 176.971 176.094 0.109 0.000 1.393 406 V CA 0.084 62.419 62.300 0.058 0.000 1.125 406 V CB -0.504 31.371 31.823 0.087 0.000 1.037 406 V HN 0.676 nan 8.190 nan 0.000 0.440 407 G N 0.293 109.135 108.800 0.070 0.000 2.351 407 G HA2 0.379 4.336 3.960 -0.004 0.000 0.353 407 G HA3 0.379 4.336 3.960 -0.004 0.000 0.353 407 G C -0.527 174.437 174.900 0.107 0.000 1.358 407 G CA -0.054 45.109 45.100 0.106 0.000 0.995 407 G HN 1.148 nan 8.290 nan 0.000 0.611 408 T N -2.457 112.172 114.554 0.124 0.000 2.908 408 T HA 0.890 5.237 4.350 -0.004 0.000 0.290 408 T C -0.210 174.591 174.700 0.170 0.000 1.034 408 T CA 0.094 62.287 62.100 0.155 0.000 1.010 408 T CB 2.060 70.997 68.868 0.114 0.000 1.068 408 T HN 2.086 nan 8.240 nan 0.000 0.481 409 S N -0.663 115.185 115.700 0.245 0.000 2.547 409 S HA 0.649 5.117 4.470 -0.004 0.000 0.270 409 S C 0.166 174.884 174.600 0.197 0.000 1.150 409 S CA -0.178 58.081 58.200 0.098 0.000 0.850 409 S CB 1.236 64.350 63.200 -0.143 0.000 1.118 409 S HN 1.330 nan 8.310 nan 0.000 0.461 410 A N 1.569 124.393 122.820 0.008 0.000 2.348 410 A HA 0.329 4.646 4.320 -0.004 0.000 0.224 410 A C 1.357 178.801 177.584 -0.233 0.000 1.227 410 A CA 1.035 53.117 52.037 0.075 0.000 0.885 410 A CB -0.463 18.581 19.000 0.074 0.000 0.933 410 A HN 1.074 nan 8.150 nan 0.000 0.506 411 T N -5.500 108.633 114.554 -0.702 0.000 3.177 411 T HA 0.534 4.881 4.350 -0.004 0.000 0.262 411 T C 0.821 174.841 174.700 -1.134 0.000 0.959 411 T CA 0.880 62.565 62.100 -0.692 0.000 0.996 411 T CB 0.490 69.162 68.868 -0.328 0.000 1.185 411 T HN 1.278 nan 8.240 nan 0.000 0.486 412 G N -0.081 107.852 108.800 -1.444 0.000 2.342 412 G HA2 0.470 4.427 3.960 -0.004 0.000 0.297 412 G HA3 0.470 4.427 3.960 -0.004 0.000 0.297 412 G C -2.549 171.991 174.900 -0.600 0.000 1.313 412 G CA -0.739 43.680 45.100 -1.136 0.000 0.830 412 G HN 0.438 nan 8.290 nan 0.000 0.506 413 Y N -0.160 119.978 120.300 -0.270 0.000 2.513 413 Y HA 0.693 5.240 4.550 -0.004 0.000 0.340 413 Y C -0.775 175.128 175.900 0.005 0.000 1.055 413 Y CA -0.514 57.553 58.100 -0.055 0.000 1.020 413 Y CB 2.421 40.961 38.460 0.133 0.000 1.301 413 Y HN 0.677 nan 8.280 nan 0.000 0.453 414 T N 4.642 118.767 114.554 -0.716 0.000 2.848 414 T HA 0.876 5.224 4.350 -0.004 0.000 0.285 414 T C -1.115 173.181 174.700 -0.675 0.000 0.995 414 T CA -0.479 61.334 62.100 -0.478 0.000 0.970 414 T CB 1.262 69.965 68.868 -0.276 0.000 0.976 414 T HN 0.811 nan 8.240 nan 0.000 0.441 415 A N 1.824 124.475 122.820 -0.282 0.000 2.454 415 A HA 0.831 5.148 4.320 -0.004 0.000 0.302 415 A C -0.009 177.554 177.584 -0.035 0.000 1.079 415 A CA -0.802 51.164 52.037 -0.119 0.000 0.731 415 A CB 1.684 20.753 19.000 0.116 0.000 1.299 415 A HN 0.668 nan 8.150 nan 0.000 0.413 416 S N 0.369 116.055 115.700 -0.023 0.000 2.528 416 S HA 0.499 4.966 4.470 -0.004 0.000 0.277 416 S C -0.467 174.148 174.600 0.025 0.000 1.297 416 S CA -0.193 58.001 58.200 -0.010 0.000 1.052 416 S CB -0.104 63.081 63.200 -0.025 0.000 0.917 416 S HN 0.893 nan 8.310 nan 0.000 0.492 417 V N 8.207 128.144 119.914 0.037 0.000 2.531 417 V HA 0.437 4.554 4.120 -0.004 0.000 0.301 417 V C -2.310 173.803 176.094 0.030 0.000 1.034 417 V CA -2.011 60.314 62.300 0.043 0.000 0.865 417 V CB 1.584 33.445 31.823 0.064 0.000 0.995 417 V HN 0.719 nan 8.190 nan 0.000 0.424 418 P HA 0.197 nan 4.420 nan 0.000 0.270 418 P C -0.216 177.082 177.300 -0.004 0.000 1.223 418 P CA -0.110 62.987 63.100 -0.005 0.000 0.785 418 P CB 0.505 32.188 31.700 -0.029 0.000 0.923 419 A N 2.280 125.097 122.820 -0.004 0.000 2.561 419 A HA 0.366 4.683 4.320 -0.004 0.000 0.251 419 A C 1.584 179.151 177.584 -0.029 0.000 1.062 419 A CA 0.836 52.870 52.037 -0.006 0.000 0.761 419 A CB -1.703 17.293 19.000 -0.006 0.000 0.986 419 A HN 0.892 nan 8.150 nan 0.000 0.510 420 G N 1.700 110.484 108.800 -0.026 0.000 2.184 420 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.264 420 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.264 420 G C 0.911 175.765 174.900 -0.076 0.000 0.975 420 G CA 0.810 45.879 45.100 -0.052 0.000 0.642 420 G HN 1.903 nan 8.290 nan 0.000 0.536 421 G N -0.825 107.941 108.800 -0.057 0.000 2.613 421 G HA2 0.885 4.843 3.960 -0.004 0.000 0.303 421 G HA3 0.885 4.843 3.960 -0.004 0.000 0.303 421 G C 0.015 174.892 174.900 -0.038 0.000 1.312 421 G CA 0.606 45.663 45.100 -0.071 0.000 1.036 421 G HN 1.754 nan 8.290 nan 0.000 0.513 422 S N -2.444 113.234 115.700 -0.037 0.000 2.570 422 S HA 0.656 5.123 4.470 -0.004 0.000 0.270 422 S C -1.513 173.114 174.600 0.046 0.000 1.149 422 S CA -0.698 57.509 58.200 0.013 0.000 0.837 422 S CB 1.893 65.093 63.200 0.000 0.000 1.124 422 S HN 0.771 nan 8.310 nan 0.000 0.465 423 V N 2.233 122.212 119.914 0.108 0.000 2.540 423 V HA 0.708 4.825 4.120 -0.004 0.000 0.302 423 V C -0.752 175.459 176.094 0.195 0.000 1.035 423 V CA -0.529 61.868 62.300 0.162 0.000 0.873 423 V CB 1.729 33.655 31.823 0.172 0.000 0.992 423 V HN 0.992 nan 8.190 nan 0.000 0.428 424 M N 6.714 126.464 119.600 0.250 0.000 2.227 424 M HA 0.714 5.191 4.480 -0.004 0.000 0.335 424 M C -1.542 174.826 176.300 0.114 0.000 1.053 424 M CA 0.014 55.433 55.300 0.198 0.000 0.973 424 M CB 0.896 33.645 32.600 0.248 0.000 1.623 424 M HN 0.512 nan 8.290 nan 0.000 0.434 425 L N 3.081 124.346 121.223 0.070 0.000 2.350 425 L HA 0.840 5.177 4.340 -0.004 0.000 0.260 425 L C -0.215 176.640 176.870 -0.024 0.000 1.015 425 L CA -0.959 53.884 54.840 0.004 0.000 0.821 425 L CB 2.564 44.619 42.059 -0.007 0.000 1.370 425 L HN 0.782 nan 8.230 nan 0.000 0.416 426 T N -1.508 113.006 114.554 -0.066 0.000 2.885 426 T HA 0.744 5.092 4.350 -0.004 0.000 0.285 426 T C -0.686 173.944 174.700 -0.117 0.000 1.019 426 T CA -0.770 61.283 62.100 -0.079 0.000 1.010 426 T CB 2.015 70.835 68.868 -0.080 0.000 1.022 426 T HN 0.216 nan 8.240 nan 0.000 0.466 427 V N 3.221 123.041 119.914 -0.157 0.000 2.376 427 V HA 0.654 4.772 4.120 -0.004 0.000 0.287 427 V C 0.298 176.244 176.094 -0.247 0.000 1.015 427 V CA -0.594 61.549 62.300 -0.262 0.000 0.834 427 V CB 1.043 32.577 31.823 -0.482 0.000 1.001 427 V HN 1.301 nan 8.190 nan 0.000 0.428 428 T N 0.219 114.661 114.554 -0.187 0.000 2.916 428 T HA 0.713 5.060 4.350 -0.004 0.000 0.292 428 T C 0.765 175.394 174.700 -0.118 0.000 1.055 428 T CA -0.043 61.973 62.100 -0.139 0.000 1.009 428 T CB 1.871 70.683 68.868 -0.093 0.000 1.118 428 T HN 1.691 nan 8.240 nan 0.000 0.497 429 G N 0.171 108.914 108.800 -0.095 0.000 2.153 429 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.252 429 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.252 429 G C 0.541 175.398 174.900 -0.072 0.000 0.994 429 G CA 0.189 45.250 45.100 -0.065 0.000 0.698 429 G HN 1.304 nan 8.290 nan 0.000 0.521 430 G N -1.301 107.421 108.800 -0.130 0.000 2.563 430 G HA2 0.601 4.559 3.960 -0.004 0.000 0.283 430 G HA3 0.601 4.559 3.960 -0.004 0.000 0.283 430 G C -0.071 174.780 174.900 -0.081 0.000 1.309 430 G CA 0.483 45.497 45.100 -0.145 0.000 1.022 430 G HN 0.630 nan 8.290 nan 0.000 0.501 431 T N 1.127 115.647 114.554 -0.055 0.000 2.807 431 T HA 0.350 4.698 4.350 -0.004 0.000 0.279 431 T C -0.399 174.287 174.700 -0.023 0.000 0.993 431 T CA -0.463 61.625 62.100 -0.022 0.000 0.970 431 T CB 1.649 70.525 68.868 0.012 0.000 0.950 431 T HN 0.379 nan 8.240 nan 0.000 0.441 432 E N 1.862 122.050 120.200 -0.020 0.000 2.392 432 E HA 0.339 4.686 4.350 -0.004 0.000 0.264 432 E C 0.393 176.997 176.600 0.007 0.000 1.024 432 E CA -0.227 56.165 56.400 -0.013 0.000 0.903 432 E CB 0.771 30.465 29.700 -0.011 0.000 0.963 432 E HN 0.789 nan 8.360 nan 0.000 0.432 433 A N 2.309 125.138 122.820 0.014 0.000 2.507 433 A HA 0.269 4.586 4.320 -0.004 0.000 0.235 433 A C 0.419 178.016 177.584 0.023 0.000 1.070 433 A CA 0.348 52.401 52.037 0.027 0.000 0.768 433 A CB 0.140 19.160 19.000 0.033 0.000 1.011 433 A HN 0.662 nan 8.150 nan 0.000 0.502 434 A N 1.559 124.394 122.820 0.025 0.000 2.566 434 A HA 0.472 4.789 4.320 -0.004 0.000 0.245 434 A C 0.896 178.493 177.584 0.022 0.000 1.056 434 A CA 0.635 52.684 52.037 0.019 0.000 0.757 434 A CB -0.575 18.436 19.000 0.019 0.000 0.979 434 A HN 1.779 nan 8.150 nan 0.000 0.508 435 G N 0.634 109.443 108.800 0.016 0.000 2.552 435 G HA2 0.614 4.571 3.960 -0.004 0.000 0.324 435 G HA3 0.614 4.571 3.960 -0.004 0.000 0.324 435 G C 0.038 174.944 174.900 0.009 0.000 1.217 435 G CA -0.219 44.896 45.100 0.025 0.000 0.989 435 G HN 1.238 nan 8.290 nan 0.000 0.490 436 G N -1.011 107.813 108.800 0.039 0.000 2.368 436 G HA2 0.678 4.635 3.960 -0.004 0.000 0.320 436 G HA3 0.678 4.635 3.960 -0.004 0.000 0.320 436 G C -0.344 174.481 174.900 -0.125 0.000 1.158 436 G CA 0.136 45.195 45.100 -0.068 0.000 0.912 436 G HN 0.974 nan 8.290 nan 0.000 0.456 437 A N 2.124 124.756 122.820 -0.314 0.000 2.292 437 A HA 0.790 5.107 4.320 -0.004 0.000 0.319 437 A C -1.392 175.938 177.584 -0.423 0.000 1.206 437 A CA -0.562 51.354 52.037 -0.202 0.000 0.835 437 A CB 0.690 19.629 19.000 -0.100 0.000 1.164 437 A HN 0.664 nan 8.150 nan 0.000 0.505 438 Y N 1.024 121.352 120.300 0.047 0.000 2.391 438 Y HA 0.563 5.110 4.550 -0.005 0.000 0.341 438 Y C 0.665 176.680 175.900 0.193 0.000 0.965 438 Y CA -0.414 57.756 58.100 0.117 0.000 1.067 438 Y CB 1.933 40.484 38.460 0.152 0.000 1.199 438 Y HN 0.886 nan 8.280 nan 0.000 0.450 439 A N 2.053 125.048 122.820 0.292 0.000 2.386 439 A HA 0.643 4.960 4.320 -0.004 0.000 0.248 439 A C 0.307 178.046 177.584 0.258 0.000 1.082 439 A CA -0.194 51.964 52.037 0.202 0.000 0.789 439 A CB -0.131 18.935 19.000 0.110 0.000 1.025 439 A HN 0.985 nan 8.150 nan 0.000 0.490 440 A N 1.408 124.338 122.820 0.183 0.000 2.580 440 A HA 0.397 4.715 4.320 -0.004 0.000 0.244 440 A C 0.825 178.420 177.584 0.018 0.000 1.045 440 A CA 1.154 53.278 52.037 0.145 0.000 0.761 440 A CB -0.570 18.483 19.000 0.089 0.000 0.962 440 A HN 1.210 nan 8.150 nan 0.000 0.512 441 T N 0.942 115.416 114.554 -0.133 0.000 2.874 441 T HA 0.432 4.780 4.350 -0.004 0.000 0.281 441 T C 1.114 175.729 174.700 -0.141 0.000 0.994 441 T CA 0.115 62.058 62.100 -0.262 0.000 1.015 441 T CB 0.559 69.049 68.868 -0.629 0.000 1.028 441 T HN 1.261 nan 8.240 nan 0.000 0.523 442 S N 0.414 116.044 115.700 -0.117 0.000 2.664 442 S HA 0.184 4.652 4.470 -0.004 0.000 0.245 442 S C 0.897 175.449 174.600 -0.081 0.000 1.019 442 S CA 0.130 58.284 58.200 -0.076 0.000 0.996 442 S CB -0.193 62.978 63.200 -0.048 0.000 0.878 442 S HN 0.870 nan 8.310 nan 0.000 0.493 443 T N -3.730 110.752 114.554 -0.119 0.000 3.192 443 T HA 0.508 4.856 4.350 -0.004 0.000 0.295 443 T C 1.395 176.032 174.700 -0.105 0.000 0.947 443 T CA 0.311 62.352 62.100 -0.099 0.000 0.916 443 T CB -0.044 68.769 68.868 -0.093 0.000 1.169 443 T HN 1.070 nan 8.240 nan 0.000 0.540 444 G N 1.866 110.587 108.800 -0.131 0.000 2.212 444 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.267 444 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.267 444 G C 0.028 174.870 174.900 -0.098 0.000 1.002 444 G CA 0.513 45.559 45.100 -0.090 0.000 0.729 444 G HN 0.824 nan 8.290 nan 0.000 0.517 445 R N -0.676 119.690 120.500 -0.223 0.000 2.476 445 R HA 0.568 4.905 4.340 -0.004 0.000 0.305 445 R C -1.156 174.958 176.300 -0.310 0.000 0.965 445 R CA -0.788 55.220 56.100 -0.152 0.000 0.867 445 R CB 0.847 31.095 30.300 -0.087 0.000 1.176 445 R HN 0.135 nan 8.270 nan 0.000 0.447 446 Y N 2.303 122.588 120.300 -0.026 0.000 2.331 446 Y HA 0.279 4.827 4.550 -0.004 0.000 0.338 446 Y C 0.649 176.501 175.900 -0.080 0.000 0.976 446 Y CA -0.303 57.768 58.100 -0.048 0.000 1.137 446 Y CB 2.049 40.457 38.460 -0.087 0.000 1.172 446 Y HN 0.522 nan 8.280 nan 0.000 0.478 447 T N -1.549 113.037 114.554 0.053 0.000 2.940 447 T HA 0.615 4.962 4.350 -0.004 0.000 0.288 447 T C 0.848 175.569 174.700 0.035 0.000 1.045 447 T CA -0.498 61.615 62.100 0.023 0.000 1.018 447 T CB 1.629 70.509 68.868 0.021 0.000 1.151 447 T HN 1.084 nan 8.240 nan 0.000 0.529 448 G N 0.055 108.874 108.800 0.032 0.000 2.153 448 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.252 448 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.252 448 G C 0.078 175.022 174.900 0.073 0.000 0.994 448 G CA 0.008 45.156 45.100 0.081 0.000 0.698 448 G HN 1.126 nan 8.290 nan 0.000 0.521 449 V N 1.175 121.014 119.914 -0.125 0.000 2.521 449 V HA 0.440 4.557 4.120 -0.004 0.000 0.286 449 V C 0.929 177.000 176.094 -0.037 0.000 1.034 449 V CA 0.779 62.883 62.300 -0.327 0.000 1.045 449 V CB 1.262 32.812 31.823 -0.455 0.000 0.974 449 V HN 0.345 nan 8.190 nan 0.000 0.480 450 T N 4.607 119.228 114.554 0.112 0.000 2.823 450 T HA 0.736 5.083 4.350 -0.004 0.000 0.279 450 T C -0.119 174.639 174.700 0.096 0.000 0.998 450 T CA -0.291 61.886 62.100 0.128 0.000 0.994 450 T CB 1.615 70.590 68.868 0.179 0.000 0.960 450 T HN 0.944 nan 8.240 nan 0.000 0.448 451 A N 1.358 124.217 122.820 0.065 0.000 2.374 451 A HA 0.787 5.104 4.320 -0.004 0.000 0.305 451 A C 1.037 178.652 177.584 0.051 0.000 1.053 451 A CA -0.530 51.539 52.037 0.054 0.000 0.726 451 A CB 1.076 20.098 19.000 0.037 0.000 1.229 451 A HN 0.909 nan 8.150 nan 0.000 0.431 452 A N 1.348 124.198 122.820 0.050 0.000 1.969 452 A HA 0.349 4.666 4.320 -0.004 0.000 0.218 452 A C 1.066 178.676 177.584 0.043 0.000 1.169 452 A CA 1.829 53.894 52.037 0.046 0.000 0.635 452 A CB -0.149 18.878 19.000 0.044 0.000 0.810 452 A HN 0.879 nan 8.150 nan 0.000 0.445 453 S N -1.714 114.011 115.700 0.041 0.000 2.569 453 S HA 0.451 4.918 4.470 -0.004 0.000 0.280 453 S C -0.448 174.173 174.600 0.036 0.000 1.111 453 S CA -0.631 57.593 58.200 0.040 0.000 0.887 453 S CB 1.697 64.921 63.200 0.041 0.000 1.095 453 S HN 0.243 nan 8.310 nan 0.000 0.476 454 T N 2.449 117.025 114.554 0.037 0.000 2.902 454 T HA 0.537 4.885 4.350 -0.004 0.000 0.301 454 T C 0.591 175.301 174.700 0.017 0.000 1.012 454 T CA 0.758 62.875 62.100 0.028 0.000 1.151 454 T CB 0.166 69.056 68.868 0.037 0.000 0.946 454 T HN 1.013 nan 8.240 nan 0.000 0.542 455 G N 1.665 110.468 108.800 0.005 0.000 2.343 455 G HA2 0.341 4.298 3.960 -0.004 0.000 0.289 455 G HA3 0.341 4.298 3.960 -0.004 0.000 0.289 455 G C -1.957 172.940 174.900 -0.005 0.000 1.295 455 G CA -1.107 43.990 45.100 -0.004 0.000 0.869 455 G HN 0.696 nan 8.290 nan 0.000 0.522 456 L N 1.277 122.496 121.223 -0.007 0.000 2.349 456 L HA 0.590 4.927 4.340 -0.004 0.000 0.275 456 L C 0.158 177.029 176.870 0.002 0.000 1.115 456 L CA -0.430 54.407 54.840 -0.005 0.000 0.820 456 L CB 0.822 42.876 42.059 -0.008 0.000 1.135 456 L HN 0.584 nan 8.230 nan 0.000 0.445 457 N N 2.659 121.358 118.700 -0.001 0.000 2.262 457 N HA 0.440 5.177 4.740 -0.004 0.000 0.295 457 N C -1.538 173.969 175.510 -0.004 0.000 1.161 457 N CA -0.617 52.433 53.050 0.001 0.000 0.767 457 N CB 2.432 40.919 38.487 0.000 0.000 1.499 457 N HN 0.231 nan 8.380 nan 0.000 0.476 458 V N 1.845 121.759 119.914 -0.001 0.000 2.432 458 V HA 0.319 4.437 4.120 -0.004 0.000 0.275 458 V C 0.046 176.132 176.094 -0.013 0.000 1.043 458 V CA -0.517 61.779 62.300 -0.007 0.000 0.925 458 V CB 1.414 33.236 31.823 -0.002 0.000 0.985 458 V HN 0.323 nan 8.190 nan 0.000 0.466 459 V N 4.085 123.980 119.914 -0.032 0.000 2.409 459 V HA 0.421 4.539 4.120 -0.004 0.000 0.291 459 V C -0.651 175.420 176.094 -0.039 0.000 1.020 459 V CA -0.778 61.495 62.300 -0.045 0.000 0.848 459 V CB 1.826 33.599 31.823 -0.083 0.000 0.990 459 V HN 0.801 nan 8.190 nan 0.000 0.430 460 D N 3.861 124.250 120.400 -0.019 0.000 2.317 460 D HA 0.359 4.997 4.640 -0.004 0.000 0.234 460 D C -0.334 175.974 176.300 0.014 0.000 1.112 460 D CA -0.071 53.933 54.000 0.006 0.000 0.840 460 D CB 2.129 42.941 40.800 0.021 0.000 1.078 460 D HN 0.256 nan 8.370 nan 0.000 0.486 461 V N 2.155 122.101 119.914 0.052 0.000 2.333 461 V HA 0.473 4.590 4.120 -0.004 0.000 0.274 461 V C 0.604 176.855 176.094 0.261 0.000 1.028 461 V CA -0.898 61.466 62.300 0.107 0.000 0.851 461 V CB 1.014 32.924 31.823 0.146 0.000 1.000 461 V HN 0.618 nan 8.190 nan 0.000 0.456 462 A N 6.122 129.065 122.820 0.204 0.000 2.363 462 A HA 0.811 5.128 4.320 -0.004 0.000 0.270 462 A C -0.627 177.145 177.584 0.314 0.000 1.121 462 A CA -0.118 52.052 52.037 0.222 0.000 0.800 462 A CB 0.291 19.359 19.000 0.114 0.000 1.052 462 A HN 1.303 nan 8.150 nan 0.000 0.493 463 Y N -1.345 118.998 120.300 0.071 0.000 2.741 463 Y HA 0.679 5.227 4.550 -0.005 0.000 0.339 463 Y C -0.802 175.111 175.900 0.022 0.000 1.226 463 Y CA -0.994 57.118 58.100 0.021 0.000 1.072 463 Y CB 0.541 38.981 38.460 -0.033 0.000 1.331 463 Y HN 0.450 nan 8.280 nan 0.000 0.453 464 T N 3.003 117.508 114.554 -0.081 0.000 2.824 464 T HA 0.375 4.722 4.350 -0.004 0.000 0.282 464 T C -1.407 173.332 174.700 0.065 0.000 0.993 464 T CA -0.669 61.338 62.100 -0.155 0.000 0.967 464 T CB 0.903 69.726 68.868 -0.074 0.000 0.960 464 T HN 0.667 nan 8.240 nan 0.000 0.441 465 N N 2.761 121.501 118.700 0.068 0.000 2.746 465 N HA 0.177 4.914 4.740 -0.004 0.000 0.250 465 N C -0.568 174.988 175.510 0.078 0.000 1.146 465 N CA -0.517 52.631 53.050 0.164 0.000 0.828 465 N CB 0.459 39.155 38.487 0.348 0.000 1.158 465 N HN 0.336 nan 8.380 nan 0.000 0.519 466 N N 1.784 120.508 118.700 0.040 0.000 2.802 466 N HA 0.073 4.810 4.740 -0.004 0.000 0.288 466 N C -0.623 174.906 175.510 0.031 0.000 1.268 466 N CA 0.044 53.108 53.050 0.022 0.000 1.035 466 N CB -0.038 38.453 38.487 0.006 0.000 1.353 466 N HN 0.646 nan 8.380 nan 0.000 0.522 467 T N -4.238 110.345 114.554 0.047 0.000 2.858 467 T HA 0.349 4.696 4.350 -0.004 0.000 0.285 467 T C 1.098 175.827 174.700 0.049 0.000 1.052 467 T CA -0.389 61.738 62.100 0.044 0.000 1.009 467 T CB 0.810 69.707 68.868 0.048 0.000 1.241 467 T HN 0.020 nan 8.240 nan 0.000 0.542 468 S N -0.490 115.236 115.700 0.044 0.000 2.548 468 S HA 0.321 4.788 4.470 -0.004 0.000 0.215 468 S C 0.480 175.111 174.600 0.051 0.000 0.976 468 S CA -0.433 57.793 58.200 0.043 0.000 0.908 468 S CB -0.257 62.963 63.200 0.033 0.000 0.781 468 S HN 0.636 nan 8.310 nan 0.000 0.519 469 S N 1.095 116.831 115.700 0.061 0.000 2.548 469 S HA 0.784 5.251 4.470 -0.004 0.000 0.286 469 S C -0.214 174.440 174.600 0.089 0.000 1.098 469 S CA -0.677 57.563 58.200 0.067 0.000 0.930 469 S CB 1.675 64.910 63.200 0.059 0.000 1.070 469 S HN 0.613 nan 8.310 nan 0.000 0.480 470 A N 2.363 125.238 122.820 0.092 0.000 2.531 470 A HA 0.435 4.752 4.320 -0.004 0.000 0.236 470 A C 0.219 177.876 177.584 0.121 0.000 1.062 470 A CA 0.254 52.359 52.037 0.113 0.000 0.760 470 A CB 0.065 19.115 19.000 0.083 0.000 0.995 470 A HN 0.760 nan 8.150 nan 0.000 0.501 471 R N 0.164 120.760 120.500 0.161 0.000 2.711 471 R HA 0.616 4.953 4.340 -0.004 0.000 0.284 471 R C -0.306 176.136 176.300 0.236 0.000 0.968 471 R CA -0.310 55.882 56.100 0.154 0.000 0.924 471 R CB 2.049 32.414 30.300 0.108 0.000 1.162 471 R HN 0.852 nan 8.270 nan 0.000 0.465 472 T N -1.308 113.363 114.554 0.196 0.000 2.918 472 T HA 0.830 5.178 4.350 -0.004 0.000 0.286 472 T C -0.441 174.389 174.700 0.217 0.000 1.026 472 T CA -0.850 61.390 62.100 0.234 0.000 1.031 472 T CB 2.014 70.986 68.868 0.174 0.000 1.046 472 T HN 0.619 nan 8.240 nan 0.000 0.479 473 A N 1.403 124.384 122.820 0.268 0.000 2.454 473 A HA 0.757 5.074 4.320 -0.004 0.000 0.302 473 A C 0.012 177.672 177.584 0.127 0.000 1.079 473 A CA -0.962 51.191 52.037 0.194 0.000 0.731 473 A CB 1.394 20.558 19.000 0.273 0.000 1.299 473 A HN 0.854 nan 8.150 nan 0.000 0.413 474 T N 1.719 116.318 114.554 0.075 0.000 2.780 474 T HA 0.458 4.805 4.350 -0.004 0.000 0.294 474 T C -0.454 174.272 174.700 0.043 0.000 0.949 474 T CA 0.130 62.254 62.100 0.041 0.000 1.074 474 T CB 0.448 69.328 68.868 0.019 0.000 0.910 474 T HN 0.599 nan 8.240 nan 0.000 0.501 475 L N 3.828 125.064 121.223 0.021 0.000 2.322 475 L HA 0.560 4.897 4.340 -0.004 0.000 0.281 475 L C -0.458 176.412 176.870 0.001 0.000 1.014 475 L CA -0.292 54.555 54.840 0.011 0.000 0.815 475 L CB 1.619 43.658 42.059 -0.034 0.000 1.247 475 L HN 0.634 nan 8.230 nan 0.000 0.421 476 Q N 3.857 123.664 119.800 0.011 0.000 2.310 476 Q HA 0.556 4.894 4.340 -0.004 0.000 0.270 476 Q C -1.829 174.177 176.000 0.010 0.000 1.025 476 Q CA -0.767 55.041 55.803 0.008 0.000 0.772 476 Q CB 2.073 30.819 28.738 0.013 0.000 1.253 476 Q HN 0.615 nan 8.270 nan 0.000 0.450 477 V N 5.619 125.535 119.914 0.003 0.000 2.383 477 V HA 0.244 4.361 4.120 -0.004 0.000 0.275 477 V C 0.355 176.458 176.094 0.014 0.000 1.036 477 V CA -0.408 61.893 62.300 0.002 0.000 0.889 477 V CB 0.736 32.554 31.823 -0.009 0.000 0.985 477 V HN 0.988 nan 8.190 nan 0.000 0.459 478 N N 4.227 122.938 118.700 0.017 0.000 1.161 478 N HA -0.233 4.504 4.740 -0.004 0.000 0.111 478 N C 1.280 176.814 175.510 0.040 0.000 0.779 478 N CA 1.874 54.941 53.050 0.029 0.000 0.845 478 N CB -1.059 37.449 38.487 0.034 0.000 1.034 478 N HN 0.910 nan 8.380 nan 0.000 0.629 479 G N 0.588 109.423 108.800 0.059 0.000 3.448 479 G HA2 0.188 4.145 3.960 -0.004 0.000 0.261 479 G HA3 0.188 4.145 3.960 -0.004 0.000 0.261 479 G C 0.375 175.321 174.900 0.077 0.000 1.173 479 G CA 0.006 45.153 45.100 0.078 0.000 0.835 479 G HN 0.398 nan 8.290 nan 0.000 0.534 480 Q N 0.225 120.053 119.800 0.045 0.000 2.471 480 Q HA 0.228 4.565 4.340 -0.004 0.000 0.223 480 Q C 0.163 176.163 176.000 0.000 0.000 1.045 480 Q CA -0.004 55.810 55.803 0.018 0.000 0.956 480 Q CB 0.409 29.151 28.738 0.008 0.000 1.249 480 Q HN 0.106 nan 8.270 nan 0.000 0.549 481 T N 1.419 115.954 114.554 -0.032 0.000 2.908 481 T HA 0.186 4.533 4.350 -0.004 0.000 0.301 481 T C -0.014 174.668 174.700 -0.031 0.000 1.019 481 T CA -0.232 61.840 62.100 -0.047 0.000 1.152 481 T CB 0.353 69.173 68.868 -0.080 0.000 0.966 481 T HN 0.589 nan 8.240 nan 0.000 0.540 482 A N 3.349 126.152 122.820 -0.029 0.000 2.313 482 A HA 0.615 4.933 4.320 -0.004 0.000 0.261 482 A C 0.708 178.269 177.584 -0.037 0.000 1.090 482 A CA -0.380 51.643 52.037 -0.023 0.000 0.807 482 A CB 0.594 19.583 19.000 -0.017 0.000 1.055 482 A HN 0.777 nan 8.150 nan 0.000 0.492 483 T N -0.831 113.709 114.554 -0.023 0.000 2.887 483 T HA 0.639 4.986 4.350 -0.004 0.000 0.292 483 T C -0.529 174.168 174.700 -0.005 0.000 1.087 483 T CA -0.293 61.798 62.100 -0.015 0.000 1.009 483 T CB 1.417 70.338 68.868 0.087 0.000 1.203 483 T HN 0.647 nan 8.240 nan 0.000 0.518 484 T N 1.878 116.431 114.554 -0.003 0.000 2.824 484 T HA 0.657 5.004 4.350 -0.004 0.000 0.280 484 T C -0.835 173.985 174.700 0.199 0.000 0.995 484 T CA -0.448 61.663 62.100 0.017 0.000 1.009 484 T CB 1.212 70.006 68.868 -0.123 0.000 0.955 484 T HN 0.445 nan 8.240 nan 0.000 0.452 485 V N 2.485 122.472 119.914 0.122 0.000 2.495 485 V HA 0.602 4.719 4.120 -0.004 0.000 0.298 485 V C 0.111 176.163 176.094 -0.070 0.000 1.031 485 V CA -0.786 61.503 62.300 -0.019 0.000 0.871 485 V CB 1.966 33.588 31.823 -0.336 0.000 0.988 485 V HN 0.887 nan 8.190 nan 0.000 0.432 486 S N 3.832 119.443 115.700 -0.148 0.000 2.489 486 S HA 0.742 5.209 4.470 -0.004 0.000 0.291 486 S C -1.085 173.229 174.600 -0.475 0.000 1.151 486 S CA -0.365 57.732 58.200 -0.172 0.000 1.082 486 S CB 0.409 63.513 63.200 -0.160 0.000 1.019 486 S HN 0.423 nan 8.310 nan 0.000 0.492 487 F N 5.274 125.141 119.950 -0.139 0.000 2.359 487 F HA 0.409 4.934 4.527 -0.004 0.000 0.369 487 F C -2.153 173.645 175.800 -0.004 0.000 1.084 487 F CA -1.958 55.876 58.000 -0.278 0.000 1.096 487 F CB 1.444 40.112 39.000 -0.553 0.000 1.335 487 F HN 0.379 nan 8.300 nan 0.000 0.457 488 P HA 0.108 nan 4.420 nan 0.000 0.270 488 P C -2.524 174.946 177.300 0.283 0.000 1.223 488 P CA -1.114 62.105 63.100 0.198 0.000 0.785 488 P CB 0.110 31.893 31.700 0.138 0.000 0.923 489 P HA -0.035 nan 4.420 nan 0.000 0.265 489 P C 0.677 178.040 177.300 0.104 0.000 1.187 489 P CA 0.738 63.922 63.100 0.140 0.000 0.766 489 P CB 0.096 31.848 31.700 0.087 0.000 0.820 490 T N -0.656 113.926 114.554 0.047 0.000 2.959 490 T HA 0.433 4.780 4.350 -0.004 0.000 0.254 490 T C 0.935 175.614 174.700 -0.036 0.000 1.003 490 T CA 0.387 62.461 62.100 -0.043 0.000 0.950 490 T CB -0.455 68.292 68.868 -0.203 0.000 1.090 490 T HN 0.661 nan 8.240 nan 0.000 0.503 491 G N 1.317 110.110 108.800 -0.011 0.000 2.593 491 G HA2 0.038 3.996 3.960 -0.004 0.000 0.237 491 G HA3 0.038 3.996 3.960 -0.004 0.000 0.237 491 G C 1.010 175.894 174.900 -0.026 0.000 1.312 491 G CA 0.038 45.131 45.100 -0.012 0.000 0.896 491 G HN 1.035 nan 8.290 nan 0.000 0.574 492 A N -0.444 122.362 122.820 -0.023 0.000 1.898 492 A HA 0.411 4.728 4.320 -0.004 0.000 0.216 492 A C 2.080 179.641 177.584 -0.039 0.000 1.181 492 A CA 2.690 54.712 52.037 -0.025 0.000 0.620 492 A CB -0.920 18.070 19.000 -0.017 0.000 0.819 492 A HN 2.477 nan 8.150 nan 0.000 0.442 493 S N -0.943 114.729 115.700 -0.048 0.000 2.652 493 S HA 0.693 5.160 4.470 -0.004 0.000 0.270 493 S C 0.192 174.730 174.600 -0.103 0.000 1.243 493 S CA -0.355 57.809 58.200 -0.059 0.000 0.999 493 S CB 1.215 64.387 63.200 -0.046 0.000 0.973 493 S HN 1.003 nan 8.310 nan 0.000 0.544 494 A N 0.770 123.526 122.820 -0.107 0.000 2.313 494 A HA 0.786 5.103 4.320 -0.004 0.000 0.261 494 A C 0.626 178.099 177.584 -0.184 0.000 1.090 494 A CA -0.048 51.887 52.037 -0.170 0.000 0.807 494 A CB -0.110 18.828 19.000 -0.103 0.000 1.055 494 A HN 1.522 nan 8.150 nan 0.000 0.492 495 G N -1.170 107.453 108.800 -0.295 0.000 2.687 495 G HA2 0.650 4.608 3.960 -0.004 0.000 0.291 495 G HA3 0.650 4.608 3.960 -0.004 0.000 0.291 495 G C -0.623 174.235 174.900 -0.070 0.000 1.420 495 G CA 0.215 45.212 45.100 -0.173 0.000 0.796 495 G HN 1.359 nan 8.290 nan 0.000 0.485 496 T N -2.130 112.477 114.554 0.088 0.000 2.885 496 T HA 0.749 5.097 4.350 -0.004 0.000 0.285 496 T C -0.009 174.860 174.700 0.282 0.000 1.019 496 T CA -0.385 61.855 62.100 0.233 0.000 1.010 496 T CB 1.422 70.365 68.868 0.124 0.000 1.022 496 T HN 1.517 nan 8.240 nan 0.000 0.466 497 V N -0.419 119.663 119.914 0.279 0.000 2.881 497 V HA 0.892 5.009 4.120 -0.004 0.000 0.316 497 V C -0.223 175.867 176.094 -0.007 0.000 1.070 497 V CA -0.887 61.450 62.300 0.061 0.000 0.976 497 V CB 1.659 33.398 31.823 -0.139 0.000 1.038 497 V HN 1.035 nan 8.190 nan 0.000 0.446 498 S N 1.227 116.901 115.700 -0.044 0.000 2.503 498 S HA 0.864 5.332 4.470 -0.004 0.000 0.301 498 S C -0.353 174.198 174.600 -0.082 0.000 1.087 498 S CA -0.456 57.715 58.200 -0.047 0.000 1.042 498 S CB 1.623 64.813 63.200 -0.017 0.000 1.043 498 S HN 1.541 nan 8.310 nan 0.000 0.489 499 V N 0.070 119.927 119.914 -0.095 0.000 2.962 499 V HA 0.675 4.792 4.120 -0.004 0.000 0.313 499 V C -0.921 175.143 176.094 -0.049 0.000 1.099 499 V CA -1.008 61.226 62.300 -0.111 0.000 0.971 499 V CB 1.781 33.439 31.823 -0.275 0.000 1.028 499 V HN 0.825 nan 8.190 nan 0.000 0.430 500 E N 1.656 121.855 120.200 -0.000 0.000 2.197 500 E HA 0.660 5.007 4.350 -0.004 0.000 0.281 500 E C -0.648 175.951 176.600 -0.000 0.000 0.995 500 E CA -0.647 55.755 56.400 0.004 0.000 0.808 500 E CB 2.127 31.839 29.700 0.019 0.000 1.093 500 E HN 0.946 nan 8.360 nan 0.000 0.394 501 V N -0.200 119.705 119.914 -0.016 0.000 2.914 501 V HA 0.623 4.741 4.120 -0.004 0.000 0.314 501 V C -0.376 175.710 176.094 -0.013 0.000 1.084 501 V CA -0.895 61.394 62.300 -0.018 0.000 0.963 501 V CB 2.035 33.835 31.823 -0.038 0.000 1.025 501 V HN 0.511 nan 8.190 nan 0.000 0.432 502 S N 2.885 118.579 115.700 -0.010 0.000 2.457 502 S HA 0.783 5.250 4.470 -0.004 0.000 0.289 502 S C -0.644 173.950 174.600 -0.009 0.000 1.163 502 S CA -0.567 57.626 58.200 -0.012 0.000 1.078 502 S CB 0.039 63.229 63.200 -0.016 0.000 0.987 502 S HN 0.688 nan 8.310 nan 0.000 0.482 503 L N 3.203 124.423 121.223 -0.006 0.000 2.333 503 L HA 0.542 4.880 4.340 -0.004 0.000 0.269 503 L C 0.178 177.055 176.870 0.011 0.000 1.010 503 L CA -0.882 53.958 54.840 -0.001 0.000 0.818 503 L CB 2.209 44.266 42.059 -0.003 0.000 1.306 503 L HN 0.497 nan 8.230 nan 0.000 0.430 504 S N 0.805 116.516 115.700 0.019 0.000 2.565 504 S HA 0.184 4.651 4.470 -0.004 0.000 0.274 504 S C -0.159 174.461 174.600 0.033 0.000 1.309 504 S CA -0.555 57.664 58.200 0.031 0.000 1.043 504 S CB 1.157 64.381 63.200 0.040 0.000 0.939 504 S HN 0.416 nan 8.310 nan 0.000 0.504 505 K N 1.471 121.895 120.400 0.040 0.000 2.524 505 K HA 0.309 4.626 4.320 -0.004 0.000 0.279 505 K C 0.730 177.355 176.600 0.042 0.000 0.993 505 K CA 0.960 57.272 56.287 0.042 0.000 1.030 505 K CB -0.338 32.190 32.500 0.045 0.000 0.891 505 K HN 0.888 nan 8.250 nan 0.000 0.488 506 G N 1.837 110.663 108.800 0.044 0.000 2.396 506 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.254 506 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.254 506 G C -0.406 174.524 174.900 0.049 0.000 1.248 506 G CA -0.242 44.886 45.100 0.045 0.000 1.033 506 G HN 0.470 nan 8.290 nan 0.000 0.502 507 S N 0.242 115.973 115.700 0.050 0.000 2.651 507 S HA 0.529 4.996 4.470 -0.004 0.000 0.246 507 S C 1.125 175.752 174.600 0.045 0.000 1.039 507 S CA 1.012 59.248 58.200 0.060 0.000 1.013 507 S CB 0.907 64.153 63.200 0.076 0.000 0.861 507 S HN 1.727 nan 8.310 nan 0.000 0.485 508 A N 1.555 124.395 122.820 0.033 0.000 2.460 508 A HA 0.287 4.604 4.320 -0.004 0.000 0.258 508 A C 0.385 177.979 177.584 0.016 0.000 1.300 508 A CA -0.403 51.651 52.037 0.027 0.000 0.913 508 A CB 0.035 19.052 19.000 0.029 0.000 1.031 508 A HN 0.347 nan 8.150 nan 0.000 0.512 509 N N 0.958 119.659 118.700 0.002 0.000 2.530 509 N HA 0.247 4.984 4.740 -0.004 0.000 0.273 509 N C -0.742 174.751 175.510 -0.028 0.000 1.173 509 N CA 0.692 53.733 53.050 -0.015 0.000 0.967 509 N CB 1.005 39.472 38.487 -0.033 0.000 1.109 509 N HN 0.099 nan 8.380 nan 0.000 0.453 510 T N 2.055 116.602 114.554 -0.013 0.000 2.848 510 T HA 0.436 4.783 4.350 -0.004 0.000 0.285 510 T C -0.327 174.378 174.700 0.008 0.000 0.995 510 T CA -0.519 61.581 62.100 0.000 0.000 0.970 510 T CB 1.200 70.076 68.868 0.012 0.000 0.976 510 T HN 0.135 nan 8.240 nan 0.000 0.441 511 L N 3.006 124.252 121.223 0.038 0.000 2.294 511 L HA 0.722 5.059 4.340 -0.004 0.000 0.283 511 L C 0.038 176.979 176.870 0.118 0.000 1.015 511 L CA -0.392 54.483 54.840 0.058 0.000 0.831 511 L CB 1.224 43.300 42.059 0.028 0.000 1.217 511 L HN 0.819 nan 8.230 nan 0.000 0.420 512 A N 5.244 128.106 122.820 0.071 0.000 2.287 512 A HA 0.839 5.156 4.320 -0.004 0.000 0.317 512 A C -0.832 176.791 177.584 0.065 0.000 1.220 512 A CA -0.418 51.656 52.037 0.061 0.000 0.835 512 A CB 0.535 19.553 19.000 0.030 0.000 1.180 512 A HN 0.608 nan 8.150 nan 0.000 0.500 513 L N 2.053 123.322 121.223 0.077 0.000 2.307 513 L HA 0.522 4.859 4.340 -0.004 0.000 0.284 513 L C 0.040 176.933 176.870 0.039 0.000 1.023 513 L CA -0.201 54.684 54.840 0.075 0.000 0.810 513 L CB 2.152 44.279 42.059 0.114 0.000 1.231 513 L HN 0.630 nan 8.230 nan 0.000 0.423 514 S N 1.707 117.428 115.700 0.036 0.000 2.478 514 S HA 0.824 5.292 4.470 -0.004 0.000 0.312 514 S C 0.200 174.813 174.600 0.022 0.000 1.094 514 S CA -0.221 57.990 58.200 0.019 0.000 1.081 514 S CB 1.702 64.911 63.200 0.015 0.000 1.007 514 S HN 1.042 nan 8.310 nan 0.000 0.475 515 G N 2.036 110.839 108.800 0.006 0.000 2.828 515 G HA2 0.372 4.330 3.960 -0.004 0.000 0.463 515 G HA3 0.372 4.330 3.960 -0.004 0.000 0.463 515 G C 0.295 175.186 174.900 -0.015 0.000 1.394 515 G CA -0.354 44.749 45.100 0.004 0.000 0.862 515 G HN 1.954 nan 8.290 nan 0.000 0.540 516 G N -0.750 108.039 108.800 -0.020 0.000 2.741 516 G HA2 0.281 4.238 3.960 -0.004 0.000 0.222 516 G HA3 0.281 4.238 3.960 -0.004 0.000 0.222 516 G C -1.410 173.391 174.900 -0.166 0.000 1.364 516 G CA 0.680 45.731 45.100 -0.081 0.000 0.866 516 G HN 1.699 nan 8.290 nan 0.000 0.555 517 P HA 0.501 nan 4.420 nan 0.000 0.272 517 P C 0.226 177.398 177.300 -0.213 0.000 1.223 517 P CA 0.561 63.530 63.100 -0.219 0.000 0.784 517 P CB 0.617 32.192 31.700 -0.208 0.000 0.923 518 A N 2.310 125.074 122.820 -0.094 0.000 2.520 518 A HA 0.372 4.690 4.320 -0.004 0.000 0.245 518 A C 0.882 178.453 177.584 -0.022 0.000 1.072 518 A CA 0.148 52.154 52.037 -0.052 0.000 0.761 518 A CB -0.805 18.183 19.000 -0.021 0.000 1.004 518 A HN 0.651 nan 8.150 nan 0.000 0.499 519 T N 0.232 114.798 114.554 0.019 0.000 2.907 519 T HA 0.534 4.881 4.350 -0.004 0.000 0.284 519 T C 0.018 174.824 174.700 0.177 0.000 1.004 519 T CA -0.541 61.635 62.100 0.127 0.000 1.063 519 T CB 1.314 70.304 68.868 0.204 0.000 0.992 519 T HN 0.613 nan 8.240 nan 0.000 0.483 520 E N 0.750 121.062 120.200 0.186 0.000 2.585 520 E HA 0.485 4.832 4.350 -0.004 0.000 0.206 520 E C 0.553 177.262 176.600 0.180 0.000 1.007 520 E CA -0.578 55.911 56.400 0.147 0.000 1.028 520 E CB 0.282 30.035 29.700 0.088 0.000 1.087 520 E HN 1.134 nan 8.360 nan 0.000 0.455 521 G N 1.506 110.480 108.800 0.290 0.000 2.459 521 G HA2 -0.037 3.920 3.960 -0.004 0.000 0.685 521 G HA3 -0.037 3.920 3.960 -0.004 0.000 0.685 521 G C -0.897 174.016 174.900 0.022 0.000 1.303 521 G CA -0.677 44.579 45.100 0.260 0.000 0.907 521 G HN 0.209 nan 8.290 nan 0.000 0.632 522 I N -2.649 117.863 120.570 -0.098 0.000 2.865 522 I HA 0.902 5.070 4.170 -0.004 0.000 0.302 522 I C -0.325 175.810 176.117 0.029 0.000 1.140 522 I CA -1.043 60.160 61.300 -0.162 0.000 1.021 522 I CB 2.570 40.278 38.000 -0.487 0.000 1.233 522 I HN 0.552 nan 8.210 nan 0.000 0.427 523 T N 4.033 118.603 114.554 0.027 0.000 2.807 523 T HA 0.609 4.956 4.350 -0.004 0.000 0.279 523 T C -0.550 174.188 174.700 0.062 0.000 0.993 523 T CA -0.497 61.645 62.100 0.068 0.000 0.970 523 T CB 1.918 70.808 68.868 0.036 0.000 0.950 523 T HN 0.436 nan 8.240 nan 0.000 0.441 524 V N 4.477 124.461 119.914 0.118 0.000 2.448 524 V HA 0.584 4.701 4.120 -0.004 0.000 0.295 524 V C -0.075 176.064 176.094 0.074 0.000 1.025 524 V CA -0.855 61.497 62.300 0.087 0.000 0.859 524 V CB 1.558 33.454 31.823 0.122 0.000 0.988 524 V HN 0.724 nan 8.190 nan 0.000 0.431 525 R N 5.412 125.936 120.500 0.041 0.000 2.628 525 R HA 0.529 4.866 4.340 -0.004 0.000 0.288 525 R C -2.868 173.449 176.300 0.028 0.000 0.980 525 R CA -1.763 54.358 56.100 0.035 0.000 0.891 525 R CB 3.112 33.426 30.300 0.024 0.000 1.188 525 R HN 0.437 nan 8.270 nan 0.000 0.450 526 P HA 0.166 nan 4.420 nan 0.000 0.276 526 P C -0.704 176.611 177.300 0.025 0.000 1.244 526 P CA -0.326 62.791 63.100 0.028 0.000 0.801 526 P CB 1.028 32.749 31.700 0.035 0.000 1.006 527 L N 3.689 124.925 121.223 0.022 0.000 2.371 527 L HA 0.274 4.611 4.340 -0.004 0.000 0.262 527 L C -1.641 175.245 176.870 0.026 0.000 1.054 527 L CA -1.854 52.999 54.840 0.023 0.000 0.924 527 L CB 1.433 43.503 42.059 0.017 0.000 1.295 527 L HN 0.167 nan 8.230 nan 0.000 0.441 528 P HA -0.123 nan 4.420 nan 0.000 0.222 528 P C 1.647 178.965 177.300 0.031 0.000 1.147 528 P CA 0.821 63.943 63.100 0.036 0.000 0.790 528 P CB 0.330 32.058 31.700 0.046 0.000 0.780 529 G N -0.349 108.469 108.800 0.030 0.000 2.479 529 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.220 529 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.220 529 G C 1.333 176.234 174.900 0.002 0.000 1.115 529 G CA 1.561 46.672 45.100 0.018 0.000 0.757 529 G HN 0.396 nan 8.290 nan 0.000 0.560 530 T N -1.710 112.846 114.554 0.003 0.000 3.086 530 T HA 0.158 4.505 4.350 -0.004 0.000 0.250 530 T C 0.720 175.417 174.700 -0.005 0.000 1.074 530 T CA -0.578 61.516 62.100 -0.009 0.000 0.988 530 T CB -0.086 68.775 68.868 -0.011 0.000 0.988 530 T HN -0.016 nan 8.240 nan 0.000 0.530 531 N N 2.164 120.871 118.700 0.011 0.000 2.356 531 N HA 0.453 5.190 4.740 -0.004 0.000 0.252 531 N C 0.529 176.054 175.510 0.025 0.000 1.241 531 N CA 0.751 53.814 53.050 0.021 0.000 0.861 531 N CB 0.833 39.340 38.487 0.034 0.000 1.075 531 N HN 0.637 nan 8.380 nan 0.000 0.461 532 G N -0.918 107.898 108.800 0.027 0.000 3.058 532 G HA2 0.832 4.789 3.960 -0.004 0.000 0.282 532 G HA3 0.832 4.789 3.960 -0.004 0.000 0.282 532 G C -1.731 173.209 174.900 0.067 0.000 1.248 532 G CA -0.222 44.906 45.100 0.047 0.000 0.822 532 G HN 0.691 nan 8.290 nan 0.000 0.579 533 A N -0.906 121.973 122.820 0.098 0.000 2.547 533 A HA 0.690 5.007 4.320 -0.004 0.000 0.297 533 A C -0.742 176.938 177.584 0.159 0.000 1.056 533 A CA -0.588 51.512 52.037 0.106 0.000 0.688 533 A CB 0.997 20.053 19.000 0.094 0.000 1.282 533 A HN 0.714 nan 8.150 nan 0.000 0.400 534 L N 1.132 122.438 121.223 0.138 0.000 2.461 534 L HA 0.313 4.651 4.340 -0.004 0.000 0.272 534 L C -0.316 176.657 176.870 0.171 0.000 1.197 534 L CA -0.396 54.555 54.840 0.184 0.000 0.836 534 L CB 0.870 43.013 42.059 0.140 0.000 1.105 534 L HN 0.413 nan 8.230 nan 0.000 0.477 535 V N 2.165 122.189 119.914 0.184 0.000 2.293 535 V HA 0.220 4.338 4.120 -0.004 0.000 0.275 535 V C 0.026 176.264 176.094 0.240 0.000 1.021 535 V CA -0.351 61.980 62.300 0.052 0.000 0.815 535 V CB 1.106 32.721 31.823 -0.347 0.000 1.025 535 V HN 0.778 nan 8.190 nan 0.000 0.448 536 T N 3.721 118.453 114.554 0.297 0.000 2.758 536 T HA 0.496 4.843 4.350 -0.004 0.000 0.285 536 T C 0.637 175.503 174.700 0.277 0.000 0.981 536 T CA -0.332 61.934 62.100 0.277 0.000 0.965 536 T CB 1.473 70.430 68.868 0.147 0.000 0.927 536 T HN 0.769 nan 8.240 nan 0.000 0.448 537 G N 1.804 110.678 108.800 0.123 0.000 2.378 537 G HA2 0.201 4.158 3.960 -0.004 0.000 0.255 537 G HA3 0.201 4.158 3.960 -0.004 0.000 0.255 537 G C 0.912 175.620 174.900 -0.320 0.000 1.270 537 G CA -0.433 44.372 45.100 -0.491 0.000 0.876 537 G HN 0.790 nan 8.290 nan 0.000 0.521 538 K N 1.358 121.519 120.400 -0.399 0.000 2.002 538 K HA -0.172 4.145 4.320 -0.004 0.000 0.209 538 K C 2.289 178.771 176.600 -0.198 0.000 1.048 538 K CA 1.645 57.793 56.287 -0.233 0.000 0.930 538 K CB -0.132 32.236 32.500 -0.220 0.000 0.714 538 K HN 0.664 nan 8.250 nan 0.000 0.438 539 Q N 0.194 119.846 119.800 -0.247 0.000 2.050 539 Q HA -0.154 4.183 4.340 -0.004 0.000 0.202 539 Q C 1.906 177.821 176.000 -0.141 0.000 0.980 539 Q CA 2.231 57.926 55.803 -0.180 0.000 0.840 539 Q CB -0.027 28.595 28.738 -0.192 0.000 0.898 539 Q HN 0.473 nan 8.270 nan 0.000 0.424 540 S N -1.949 113.659 115.700 -0.153 0.000 2.470 540 S HA 0.163 4.630 4.470 -0.004 0.000 0.222 540 S C 1.460 176.020 174.600 -0.067 0.000 1.024 540 S CA 0.658 58.799 58.200 -0.099 0.000 0.931 540 S CB 0.326 63.476 63.200 -0.083 0.000 0.791 540 S HN 0.649 nan 8.310 nan 0.000 0.513 541 G N 1.554 110.315 108.800 -0.065 0.000 2.168 541 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.257 541 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.257 541 G C 0.115 175.025 174.900 0.017 0.000 0.997 541 G CA 0.402 45.488 45.100 -0.023 0.000 0.708 541 G HN 0.611 nan 8.290 nan 0.000 0.520 542 R N -1.384 119.135 120.500 0.031 0.000 2.758 542 R HA 0.679 5.017 4.340 -0.004 0.000 0.265 542 R C -0.220 176.191 176.300 0.185 0.000 1.016 542 R CA -0.430 55.725 56.100 0.092 0.000 1.040 542 R CB 1.362 31.701 30.300 0.066 0.000 1.152 542 R HN 0.198 nan 8.270 nan 0.000 0.503 543 c N 1.177 119.920 118.600 0.238 0.000 2.391 543 c HA 0.540 5.108 4.570 -0.004 0.000 0.339 543 c C 0.508 174.791 174.090 0.323 0.000 1.205 543 c CA -0.669 55.829 56.329 0.283 0.000 1.937 543 c CB 1.230 43.891 42.510 0.251 0.000 2.341 543 c HN 0.844 nan 8.230 nan 0.000 0.516 544 A N 2.794 125.783 122.820 0.281 0.000 2.524 544 A HA 0.435 4.752 4.320 -0.004 0.000 0.250 544 A C -0.058 177.788 177.584 0.437 0.000 1.078 544 A CA 0.639 52.805 52.037 0.215 0.000 0.761 544 A CB 0.035 18.908 19.000 -0.211 0.000 1.012 544 A HN 0.912 nan 8.150 nan 0.000 0.500 545 D N 2.345 122.970 120.400 0.375 0.000 2.934 545 D HA 0.365 5.003 4.640 -0.004 0.000 0.230 545 D C -1.350 175.104 176.300 0.258 0.000 1.204 545 D CA -0.408 53.771 54.000 0.298 0.000 0.873 545 D CB 1.254 42.240 40.800 0.310 0.000 1.645 545 D HN 0.250 nan 8.370 nan 0.000 0.502 546 I N 3.893 124.558 120.570 0.158 0.000 2.330 546 I HA 0.124 4.292 4.170 -0.004 0.000 0.289 546 I C -0.062 176.123 176.117 0.113 0.000 1.001 546 I CA -0.659 60.742 61.300 0.169 0.000 1.193 546 I CB 0.490 38.590 38.000 0.166 0.000 1.345 546 I HN 0.451 nan 8.210 nan 0.000 0.461 547 Y N 7.785 128.074 120.300 -0.018 0.000 2.802 547 Y HA -0.154 4.393 4.550 -0.004 0.000 0.333 547 Y C 1.321 177.152 175.900 -0.115 0.000 1.244 547 Y CA 0.944 58.951 58.100 -0.155 0.000 1.558 547 Y CB -0.036 38.356 38.460 -0.112 0.000 1.233 547 Y HN 0.784 nan 8.280 nan 0.000 0.547 548 N N 3.987 122.220 118.700 -0.778 0.000 2.725 548 N HA -0.309 4.428 4.740 -0.004 0.000 0.249 548 N C -0.571 174.813 175.510 -0.210 0.000 1.103 548 N CA 1.278 53.934 53.050 -0.656 0.000 0.707 548 N CB -1.337 36.589 38.487 -0.935 0.000 1.043 548 N HN 0.836 nan 8.380 nan 0.000 0.553 549 N N -2.616 116.063 118.700 -0.035 0.000 2.747 549 N HA -0.172 4.565 4.740 -0.004 0.000 0.249 549 N C -0.874 174.808 175.510 0.287 0.000 1.107 549 N CA 1.498 54.665 53.050 0.196 0.000 0.707 549 N CB -1.972 36.657 38.487 0.237 0.000 1.054 549 N HN 0.483 nan 8.380 nan 0.000 0.555 550 T N 1.101 115.781 114.554 0.210 0.000 2.930 550 T HA 0.326 4.673 4.350 -0.004 0.000 0.306 550 T C 1.980 176.812 174.700 0.220 0.000 1.045 550 T CA -0.115 62.120 62.100 0.225 0.000 1.134 550 T CB 0.843 69.813 68.868 0.169 0.000 0.961 550 T HN 0.367 nan 8.240 nan 0.000 0.545 551 I N -0.977 119.697 120.570 0.173 0.000 4.082 551 I HA 0.263 4.430 4.170 -0.004 0.000 0.337 551 I C 0.423 176.589 176.117 0.081 0.000 1.352 551 I CA -0.521 60.819 61.300 0.067 0.000 1.097 551 I CB 0.078 37.981 38.000 -0.162 0.000 1.048 551 I HN 0.338 nan 8.210 nan 0.000 0.393 552 T N 3.294 117.902 114.554 0.090 0.000 2.867 552 T HA 0.075 4.422 4.350 -0.004 0.000 0.297 552 T C 0.290 174.968 174.700 -0.038 0.000 0.989 552 T CA 0.020 62.132 62.100 0.020 0.000 1.159 552 T CB -0.100 68.786 68.868 0.030 0.000 0.928 552 T HN 0.249 nan 8.240 nan 0.000 0.538 553 N N 2.151 120.721 118.700 -0.217 0.000 2.292 553 N HA 0.181 4.918 4.740 -0.004 0.000 0.258 553 N C 1.433 176.838 175.510 -0.174 0.000 1.261 553 N CA 1.460 54.219 53.050 -0.485 0.000 0.845 553 N CB 0.338 38.026 38.487 -1.332 0.000 1.064 553 N HN 1.010 nan 8.380 nan 0.000 0.471 554 G N 0.961 109.894 108.800 0.222 0.000 2.176 554 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.232 554 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.232 554 G C 0.113 175.106 174.900 0.155 0.000 0.986 554 G CA 0.234 45.542 45.100 0.348 0.000 0.643 554 G HN 0.619 nan 8.290 nan 0.000 0.522 555 T N 1.425 116.068 114.554 0.149 0.000 2.853 555 T HA 0.385 4.732 4.350 -0.004 0.000 0.298 555 T C 0.408 175.201 174.700 0.155 0.000 0.978 555 T CA 0.474 62.654 62.100 0.134 0.000 1.152 555 T CB 1.488 70.449 68.868 0.154 0.000 0.914 555 T HN 0.506 nan 8.240 nan 0.000 0.539 556 Q N 1.923 121.793 119.800 0.116 0.000 2.286 556 Q HA 0.504 4.841 4.340 -0.004 0.000 0.257 556 Q C -0.029 176.060 176.000 0.148 0.000 0.941 556 Q CA -0.771 55.102 55.803 0.116 0.000 0.912 556 Q CB 0.613 29.391 28.738 0.067 0.000 1.192 556 Q HN 0.836 nan 8.270 nan 0.000 0.410 557 A N 3.954 126.865 122.820 0.152 0.000 2.445 557 A HA 0.249 4.566 4.320 -0.004 0.000 0.242 557 A C -0.330 177.351 177.584 0.161 0.000 1.075 557 A CA 0.061 52.196 52.037 0.163 0.000 0.777 557 A CB 0.247 19.293 19.000 0.076 0.000 1.013 557 A HN 0.861 nan 8.150 nan 0.000 0.493 558 E N 1.412 121.741 120.200 0.214 0.000 2.429 558 E HA 0.596 4.943 4.350 -0.004 0.000 0.276 558 E C -1.479 175.302 176.600 0.302 0.000 0.953 558 E CA -0.945 55.606 56.400 0.252 0.000 0.787 558 E CB 0.934 30.815 29.700 0.303 0.000 1.307 558 E HN 0.491 nan 8.360 nan 0.000 0.458 559 L N 1.522 122.923 121.223 0.296 0.000 2.380 559 L HA 0.358 4.696 4.340 -0.004 0.000 0.273 559 L C -0.348 176.754 176.870 0.386 0.000 1.138 559 L CA -0.256 54.763 54.840 0.297 0.000 0.832 559 L CB 0.454 42.627 42.059 0.191 0.000 1.124 559 L HN 0.429 nan 8.230 nan 0.000 0.454 560 W N 2.779 124.167 121.300 0.146 0.000 3.167 560 W HA 0.185 4.843 4.660 -0.004 0.000 0.324 560 W C -0.938 175.645 176.519 0.106 0.000 1.230 560 W CA -0.777 56.645 57.345 0.128 0.000 1.184 560 W CB 2.088 31.637 29.460 0.149 0.000 1.414 560 W HN 0.448 nan 8.180 nan 0.000 0.551 561 D N 2.299 122.690 120.400 -0.016 0.000 2.752 561 D HA -0.057 4.581 4.640 -0.004 0.000 0.225 561 D C 0.390 176.842 176.300 0.253 0.000 1.104 561 D CA 1.057 55.112 54.000 0.092 0.000 0.832 561 D CB 0.491 41.314 40.800 0.038 0.000 1.161 561 D HN 0.135 nan 8.370 nan 0.000 0.505 562 c N 3.494 122.195 118.600 0.168 0.000 2.648 562 c HA 0.070 4.637 4.570 -0.004 0.000 0.419 562 c C 1.673 175.847 174.090 0.140 0.000 1.352 562 c CA -0.411 56.015 56.329 0.161 0.000 1.816 562 c CB -0.892 41.690 42.510 0.121 0.000 2.598 562 c HN 0.705 nan 8.230 nan 0.000 0.598 563 N N 0.171 118.950 118.700 0.132 0.000 2.075 563 N HA 0.204 4.941 4.740 -0.004 0.000 0.226 563 N C 0.930 176.477 175.510 0.061 0.000 1.343 563 N CA 0.574 53.682 53.050 0.097 0.000 0.881 563 N CB -0.036 38.518 38.487 0.111 0.000 1.100 563 N HN 0.930 nan 8.380 nan 0.000 0.495 564 G N -0.557 108.277 108.800 0.057 0.000 2.148 564 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.254 564 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.254 564 G C 0.473 175.374 174.900 0.002 0.000 0.981 564 G CA 0.137 45.255 45.100 0.029 0.000 0.670 564 G HN 0.762 nan 8.290 nan 0.000 0.528 565 G N -0.161 108.639 108.800 -0.000 0.000 2.667 565 G HA2 0.487 4.445 3.960 -0.004 0.000 0.250 565 G HA3 0.487 4.445 3.960 -0.004 0.000 0.250 565 G C -0.478 174.387 174.900 -0.058 0.000 1.212 565 G CA -0.171 44.919 45.100 -0.018 0.000 0.874 565 G HN 0.112 nan 8.290 nan 0.000 0.561 566 P HA -0.100 nan 4.420 nan 0.000 0.220 566 P C 1.429 178.588 177.300 -0.235 0.000 1.148 566 P CA 0.985 64.042 63.100 -0.071 0.000 0.803 566 P CB 0.116 31.857 31.700 0.068 0.000 0.782 567 N N -0.778 117.843 118.700 -0.132 0.000 2.515 567 N HA -0.087 4.650 4.740 -0.004 0.000 0.191 567 N C 0.978 176.270 175.510 -0.364 0.000 1.182 567 N CA 0.656 53.536 53.050 -0.283 0.000 0.879 567 N CB -0.520 37.964 38.487 -0.006 0.000 0.984 567 N HN 0.287 nan 8.380 nan 0.000 0.453 568 Q N -0.990 118.611 119.800 -0.331 0.000 2.140 568 Q HA 0.174 4.511 4.340 -0.004 0.000 0.227 568 Q C -0.545 175.274 176.000 -0.302 0.000 0.798 568 Q CA -0.141 55.547 55.803 -0.192 0.000 0.987 568 Q CB 0.831 29.584 28.738 0.025 0.000 1.161 568 Q HN 0.169 nan 8.270 nan 0.000 0.480 569 S N 0.724 116.140 115.700 -0.473 0.000 2.434 569 S HA 0.294 4.761 4.470 -0.004 0.000 0.318 569 S C -1.331 173.011 174.600 -0.429 0.000 1.062 569 S CA -0.573 57.448 58.200 -0.298 0.000 1.116 569 S CB -0.021 63.069 63.200 -0.184 0.000 0.977 569 S HN 0.170 nan 8.310 nan 0.000 0.480 570 W N 3.203 124.450 121.300 -0.088 0.000 2.361 570 W HA 0.363 5.021 4.660 -0.005 0.000 0.309 570 W C 0.368 176.867 176.519 -0.032 0.000 1.122 570 W CA -0.711 56.579 57.345 -0.091 0.000 1.208 570 W CB 1.106 30.490 29.460 -0.127 0.000 1.246 570 W HN 0.305 nan 8.180 nan 0.000 0.490 571 T N 3.717 118.377 114.554 0.176 0.000 2.744 571 T HA 0.103 4.450 4.350 -0.004 0.000 0.291 571 T C -1.156 173.678 174.700 0.224 0.000 0.957 571 T CA -0.337 61.854 62.100 0.151 0.000 1.002 571 T CB 0.092 69.000 68.868 0.066 0.000 0.919 571 T HN 0.143 nan 8.240 nan 0.000 0.468 572 Y N 4.481 124.828 120.300 0.077 0.000 2.404 572 Y HA 0.390 4.938 4.550 -0.004 0.000 0.344 572 Y C 0.943 176.881 175.900 0.064 0.000 0.995 572 Y CA -0.982 57.161 58.100 0.071 0.000 1.201 572 Y CB 0.214 38.707 38.460 0.055 0.000 1.151 572 Y HN 0.706 nan 8.280 nan 0.000 0.517 573 T N 0.363 114.756 114.554 -0.268 0.000 2.912 573 T HA 0.241 4.588 4.350 -0.004 0.000 0.280 573 T C 1.209 175.686 174.700 -0.371 0.000 0.989 573 T CA -0.163 61.803 62.100 -0.224 0.000 0.995 573 T CB 1.184 69.990 68.868 -0.104 0.000 1.077 573 T HN 0.634 nan 8.240 nan 0.000 0.531 574 S N 0.250 115.833 115.700 -0.196 0.000 2.500 574 S HA -0.082 4.386 4.470 -0.004 0.000 0.239 574 S C 1.506 176.017 174.600 -0.148 0.000 0.989 574 S CA 0.232 58.338 58.200 -0.156 0.000 0.951 574 S CB -0.546 62.608 63.200 -0.077 0.000 0.759 574 S HN 0.766 nan 8.310 nan 0.000 0.523 575 R N 1.048 121.460 120.500 -0.146 0.000 2.356 575 R HA 0.299 4.636 4.340 -0.004 0.000 0.234 575 R C 0.082 176.320 176.300 -0.103 0.000 0.929 575 R CA -0.046 55.997 56.100 -0.094 0.000 1.084 575 R CB -0.138 30.132 30.300 -0.050 0.000 1.105 575 R HN 0.359 nan 8.270 nan 0.000 0.515 576 K N 0.315 120.567 120.400 -0.246 0.000 3.281 576 K HA -0.210 4.107 4.320 -0.004 0.000 0.295 576 K C -0.849 175.801 176.600 0.084 0.000 1.233 576 K CA 1.027 57.192 56.287 -0.203 0.000 0.866 576 K CB -1.218 31.309 32.500 0.046 0.000 1.265 576 K HN 0.401 nan 8.250 nan 0.000 0.482 577 E N 0.548 120.766 120.200 0.030 0.000 2.349 577 E HA 0.367 4.714 4.350 -0.004 0.000 0.265 577 E C -0.158 176.618 176.600 0.292 0.000 1.064 577 E CA -0.398 56.137 56.400 0.226 0.000 0.886 577 E CB 0.844 30.630 29.700 0.144 0.000 1.036 577 E HN 0.116 nan 8.360 nan 0.000 0.413 578 L N 2.804 124.225 121.223 0.330 0.000 2.295 578 L HA 0.322 4.659 4.340 -0.004 0.000 0.281 578 L C -1.066 176.022 176.870 0.363 0.000 1.018 578 L CA -0.781 54.214 54.840 0.258 0.000 0.841 578 L CB 1.118 43.105 42.059 -0.120 0.000 1.218 578 L HN 0.246 nan 8.230 nan 0.000 0.424 579 V N 4.426 124.521 119.914 0.302 0.000 2.435 579 V HA 0.423 4.540 4.120 -0.004 0.000 0.290 579 V C -0.193 175.902 176.094 0.001 0.000 1.030 579 V CA -0.573 61.833 62.300 0.178 0.000 0.881 579 V CB 2.161 34.042 31.823 0.097 0.000 0.983 579 V HN 0.409 nan 8.190 nan 0.000 0.445 580 L N 5.360 126.468 121.223 -0.191 0.000 2.334 580 L HA 0.614 4.951 4.340 -0.004 0.000 0.276 580 L C -0.260 176.348 176.870 -0.436 0.000 1.014 580 L CA 0.075 54.507 54.840 -0.679 0.000 0.815 580 L CB 0.994 42.327 42.059 -1.211 0.000 1.268 580 L HN 0.664 nan 8.230 nan 0.000 0.428 581 Y N 3.036 123.177 120.300 -0.265 0.000 4.753 581 Y HA -0.207 4.340 4.550 -0.005 0.000 0.232 581 Y C 1.557 177.346 175.900 -0.185 0.000 1.029 581 Y CA 1.181 59.136 58.100 -0.241 0.000 1.996 581 Y CB -2.199 36.097 38.460 -0.274 0.000 1.602 581 Y HN 0.917 nan 8.280 nan 0.000 0.621 582 G N 0.058 108.839 108.800 -0.031 0.000 2.212 582 G HA2 -0.410 3.547 3.960 -0.004 0.000 0.266 582 G HA3 -0.410 3.547 3.960 -0.004 0.000 0.266 582 G C 0.506 175.419 174.900 0.021 0.000 0.978 582 G CA 1.101 46.191 45.100 -0.016 0.000 0.632 582 G HN 1.161 nan 8.290 nan 0.000 0.537 583 N N -1.779 116.947 118.700 0.044 0.000 2.039 583 N HA 0.207 4.944 4.740 -0.004 0.000 0.228 583 N C -0.099 175.467 175.510 0.095 0.000 1.369 583 N CA -0.224 52.866 53.050 0.067 0.000 0.806 583 N CB 0.531 39.044 38.487 0.045 0.000 1.190 583 N HN 0.233 nan 8.380 nan 0.000 0.506 584 K N 0.414 120.879 120.400 0.109 0.000 2.316 584 K HA 0.519 4.836 4.320 -0.004 0.000 0.251 584 K C -1.099 175.613 176.600 0.188 0.000 0.934 584 K CA -0.408 55.971 56.287 0.154 0.000 0.802 584 K CB 2.362 34.971 32.500 0.183 0.000 1.171 584 K HN 0.055 nan 8.250 nan 0.000 0.426 585 c N 2.418 121.176 118.600 0.264 0.000 2.382 585 c HA 0.357 4.925 4.570 -0.004 0.000 0.327 585 c C 0.157 174.478 174.090 0.385 0.000 1.250 585 c CA -0.892 55.626 56.329 0.315 0.000 1.707 585 c CB 0.521 43.208 42.510 0.294 0.000 2.272 585 c HN 0.741 nan 8.230 nan 0.000 0.506 586 L N 4.384 125.836 121.223 0.382 0.000 2.499 586 L HA 0.262 4.599 4.340 -0.004 0.000 0.273 586 L C 0.050 177.248 176.870 0.547 0.000 1.195 586 L CA 1.480 56.480 54.840 0.266 0.000 0.882 586 L CB 0.075 41.938 42.059 -0.326 0.000 1.133 586 L HN 0.680 nan 8.230 nan 0.000 0.483 587 D N 4.245 124.948 120.400 0.503 0.000 2.970 587 D HA 0.363 5.000 4.640 -0.004 0.000 0.230 587 D C -1.268 175.248 176.300 0.359 0.000 1.276 587 D CA -0.460 53.790 54.000 0.416 0.000 0.910 587 D CB 1.964 42.980 40.800 0.361 0.000 1.590 587 D HN 0.686 nan 8.370 nan 0.000 0.551 588 A N 3.971 126.915 122.820 0.207 0.000 2.376 588 A HA 0.207 4.524 4.320 -0.004 0.000 0.298 588 A C -0.354 177.274 177.584 0.072 0.000 1.271 588 A CA -0.389 51.726 52.037 0.131 0.000 0.926 588 A CB -0.335 18.644 19.000 -0.035 0.000 1.141 588 A HN 0.537 nan 8.150 nan 0.000 0.539 589 Y N 3.602 123.911 120.300 0.014 0.000 2.721 589 Y HA -0.021 4.526 4.550 -0.004 0.000 0.329 589 Y C 1.063 176.897 175.900 -0.109 0.000 1.211 589 Y CA 1.350 59.418 58.100 -0.053 0.000 1.512 589 Y CB 0.052 38.516 38.460 0.007 0.000 1.249 589 Y HN 0.935 nan 8.280 nan 0.000 0.549 590 N N 3.828 121.978 118.700 -0.917 0.000 2.708 590 N HA -0.271 4.466 4.740 -0.004 0.000 0.249 590 N C -0.235 175.047 175.510 -0.379 0.000 1.097 590 N CA 1.361 53.957 53.050 -0.757 0.000 0.710 590 N CB -1.203 36.756 38.487 -0.881 0.000 1.032 590 N HN 0.813 nan 8.380 nan 0.000 0.551 591 L N -3.355 117.697 121.223 -0.286 0.000 3.717 591 L HA -0.195 4.142 4.340 -0.004 0.000 0.414 591 L C 1.194 177.975 176.870 -0.148 0.000 1.228 591 L CA 1.007 55.731 54.840 -0.194 0.000 0.918 591 L CB -2.153 39.798 42.059 -0.181 0.000 1.865 591 L HN 0.477 nan 8.230 nan 0.000 0.922 592 G N -0.210 108.518 108.800 -0.121 0.000 2.353 592 G HA2 0.345 4.303 3.960 -0.004 0.000 0.239 592 G HA3 0.345 4.303 3.960 -0.004 0.000 0.239 592 G C 1.022 175.878 174.900 -0.073 0.000 1.295 592 G CA 0.319 45.375 45.100 -0.074 0.000 0.884 592 G HN 0.518 nan 8.290 nan 0.000 0.537 593 T N -1.850 112.659 114.554 -0.074 0.000 3.040 593 T HA 0.296 4.644 4.350 -0.004 0.000 0.266 593 T C 0.942 175.589 174.700 -0.088 0.000 1.005 593 T CA 0.523 62.574 62.100 -0.081 0.000 0.906 593 T CB 0.102 68.922 68.868 -0.081 0.000 1.082 593 T HN 0.798 nan 8.240 nan 0.000 0.531 594 T N 0.043 114.541 114.554 -0.093 0.000 2.930 594 T HA 0.553 4.901 4.350 -0.004 0.000 0.290 594 T C -0.471 174.111 174.700 -0.198 0.000 1.052 594 T CA -0.986 61.027 62.100 -0.145 0.000 1.017 594 T CB 0.946 69.737 68.868 -0.130 0.000 1.137 594 T HN -0.022 nan 8.240 nan 0.000 0.511 595 N N 0.776 119.232 118.700 -0.406 0.000 2.294 595 N HA 0.302 5.039 4.740 -0.004 0.000 0.263 595 N C 1.510 176.827 175.510 -0.322 0.000 1.281 595 N CA 1.823 54.417 53.050 -0.759 0.000 0.846 595 N CB 0.217 37.673 38.487 -1.718 0.000 1.061 595 N HN 1.236 nan 8.380 nan 0.000 0.478 596 G N 1.091 109.950 108.800 0.099 0.000 2.194 596 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.236 596 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.236 596 G C 0.224 175.214 174.900 0.151 0.000 0.987 596 G CA 0.214 45.495 45.100 0.302 0.000 0.635 596 G HN 0.634 nan 8.290 nan 0.000 0.520 597 T N 2.582 117.200 114.554 0.105 0.000 2.849 597 T HA 0.266 4.614 4.350 -0.004 0.000 0.289 597 T C 0.806 175.595 174.700 0.149 0.000 1.010 597 T CA 0.749 62.914 62.100 0.109 0.000 1.161 597 T CB 0.473 69.386 68.868 0.075 0.000 0.989 597 T HN 0.446 nan 8.240 nan 0.000 0.523 598 K N 2.317 122.807 120.400 0.150 0.000 2.401 598 K HA 0.285 4.602 4.320 -0.004 0.000 0.278 598 K C -0.343 176.372 176.600 0.191 0.000 1.018 598 K CA -0.438 55.930 56.287 0.135 0.000 0.981 598 K CB 0.674 33.217 32.500 0.072 0.000 0.933 598 K HN 0.282 nan 8.250 nan 0.000 0.477 599 V N 4.606 124.625 119.914 0.174 0.000 2.350 599 V HA 0.226 4.344 4.120 -0.004 0.000 0.276 599 V C 0.081 176.280 176.094 0.175 0.000 1.028 599 V CA -0.589 61.832 62.300 0.202 0.000 0.860 599 V CB 0.982 32.898 31.823 0.154 0.000 0.990 599 V HN 0.617 nan 8.190 nan 0.000 0.453 600 V N 4.018 124.078 119.914 0.242 0.000 3.164 600 V HA 0.741 4.858 4.120 -0.004 0.000 0.313 600 V C -0.282 176.009 176.094 0.327 0.000 1.188 600 V CA -1.137 61.322 62.300 0.265 0.000 1.058 600 V CB 2.186 34.188 31.823 0.300 0.000 1.110 600 V HN 0.753 nan 8.190 nan 0.000 0.453 601 I N -1.097 119.679 120.570 0.343 0.000 2.488 601 I HA 0.665 4.832 4.170 -0.004 0.000 0.299 601 I C -0.644 175.744 176.117 0.451 0.000 0.984 601 I CA -0.345 61.178 61.300 0.371 0.000 1.250 601 I CB 1.648 39.829 38.000 0.301 0.000 1.389 601 I HN 0.866 nan 8.210 nan 0.000 0.488 602 W N 3.897 125.321 121.300 0.206 0.000 3.213 602 W HA 0.300 4.957 4.660 -0.005 0.000 0.318 602 W C -1.187 175.428 176.519 0.159 0.000 1.248 602 W CA -0.482 56.972 57.345 0.182 0.000 1.187 602 W CB 2.140 31.712 29.460 0.187 0.000 1.403 602 W HN 0.568 nan 8.180 nan 0.000 0.556 603 D N 2.058 122.510 120.400 0.086 0.000 2.525 603 D HA -0.001 4.636 4.640 -0.004 0.000 0.235 603 D C 0.301 176.791 176.300 0.316 0.000 1.137 603 D CA 0.859 54.959 54.000 0.167 0.000 0.868 603 D CB 0.708 41.556 40.800 0.081 0.000 1.180 603 D HN 0.137 nan 8.370 nan 0.000 0.465 604 c N 3.169 121.901 118.600 0.220 0.000 2.648 604 c HA 0.059 4.626 4.570 -0.004 0.000 0.415 604 c C 1.588 175.782 174.090 0.174 0.000 1.366 604 c CA -0.469 55.979 56.329 0.198 0.000 1.756 604 c CB -0.989 41.609 42.510 0.148 0.000 2.549 604 c HN 0.642 nan 8.230 nan 0.000 0.597 605 N N 0.384 119.177 118.700 0.155 0.000 2.143 605 N HA 0.219 4.956 4.740 -0.004 0.000 0.229 605 N C 0.910 176.459 175.510 0.064 0.000 1.294 605 N CA 0.486 53.606 53.050 0.117 0.000 0.883 605 N CB 0.021 38.589 38.487 0.134 0.000 1.148 605 N HN 0.954 nan 8.380 nan 0.000 0.511 606 G N -0.055 108.779 108.800 0.056 0.000 2.184 606 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.264 606 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.264 606 G C -0.233 174.667 174.900 0.000 0.000 0.975 606 G CA 0.497 45.612 45.100 0.025 0.000 0.642 606 G HN 0.511 nan 8.290 nan 0.000 0.536 607 Q N -0.603 119.193 119.800 -0.006 0.000 2.382 607 Q HA 0.655 4.992 4.340 -0.004 0.000 0.229 607 Q C 1.749 177.706 176.000 -0.072 0.000 1.006 607 Q CA -0.021 55.756 55.803 -0.043 0.000 0.916 607 Q CB 0.929 29.630 28.738 -0.061 0.000 1.235 607 Q HN 0.517 nan 8.270 nan 0.000 0.512 608 A N 1.887 124.648 122.820 -0.098 0.000 2.019 608 A HA -0.188 4.129 4.320 -0.004 0.000 0.219 608 A C 1.457 178.911 177.584 -0.216 0.000 1.164 608 A CA 1.599 53.554 52.037 -0.136 0.000 0.644 608 A CB -0.540 18.387 19.000 -0.122 0.000 0.805 608 A HN 0.866 nan 8.150 nan 0.000 0.449 609 N N -0.276 118.303 118.700 -0.201 0.000 2.521 609 N HA -0.112 4.625 4.740 -0.004 0.000 0.188 609 N C 0.933 176.282 175.510 -0.268 0.000 1.146 609 N CA 0.815 53.710 53.050 -0.259 0.000 0.893 609 N CB -0.320 38.054 38.487 -0.188 0.000 0.975 609 N HN 0.669 nan 8.380 nan 0.000 0.451 610 Q N -0.284 119.414 119.800 -0.169 0.000 2.198 610 Q HA 0.233 4.570 4.340 -0.004 0.000 0.209 610 Q C -0.433 175.530 176.000 -0.062 0.000 0.848 610 Q CA -0.024 55.783 55.803 0.007 0.000 0.974 610 Q CB 0.752 29.567 28.738 0.128 0.000 1.115 610 Q HN 0.308 nan 8.270 nan 0.000 0.494 611 K N 0.288 120.479 120.400 -0.349 0.000 2.164 611 K HA 0.418 4.735 4.320 -0.004 0.000 0.258 611 K C -1.322 174.986 176.600 -0.486 0.000 0.951 611 K CA -0.335 55.821 56.287 -0.219 0.000 0.844 611 K CB 1.277 33.706 32.500 -0.119 0.000 1.099 611 K HN -0.081 nan 8.250 nan 0.000 0.435 612 W N 1.014 122.378 121.300 0.107 0.000 2.998 612 W HA 0.334 4.992 4.660 -0.005 0.000 0.335 612 W C -0.367 176.245 176.519 0.156 0.000 1.110 612 W CA -0.721 56.682 57.345 0.096 0.000 1.230 612 W CB 1.226 30.718 29.460 0.053 0.000 1.405 612 W HN 0.329 nan 8.180 nan 0.000 0.493 613 N N 2.863 121.728 118.700 0.276 0.000 2.419 613 N HA 0.455 5.192 4.740 -0.004 0.000 0.277 613 N C -0.903 174.668 175.510 0.101 0.000 1.006 613 N CA -0.492 52.670 53.050 0.187 0.000 0.923 613 N CB 1.572 40.130 38.487 0.119 0.000 1.140 613 N HN 0.354 nan 8.380 nan 0.000 0.488 614 I N 2.548 123.116 120.570 -0.003 0.000 2.291 614 I HA 0.163 4.330 4.170 -0.004 0.000 0.290 614 I C 0.027 176.139 176.117 -0.008 0.000 1.050 614 I CA -0.595 60.651 61.300 -0.089 0.000 1.245 614 I CB 0.239 38.057 38.000 -0.303 0.000 1.405 614 I HN 0.170 nan 8.210 nan 0.000 0.478 615 N N 3.532 122.249 118.700 0.029 0.000 2.508 615 N HA 0.130 4.867 4.740 -0.004 0.000 0.285 615 N C 1.164 176.697 175.510 0.038 0.000 1.144 615 N CA -0.257 52.819 53.050 0.044 0.000 0.978 615 N CB 1.657 40.181 38.487 0.061 0.000 1.180 615 N HN 0.567 nan 8.380 nan 0.000 0.484 616 S N -0.079 115.643 115.700 0.036 0.000 2.419 616 S HA -0.202 4.265 4.470 -0.004 0.000 0.233 616 S C 0.934 175.552 174.600 0.031 0.000 1.016 616 S CA 1.279 59.497 58.200 0.031 0.000 0.974 616 S CB -0.295 62.922 63.200 0.028 0.000 0.786 616 S HN 0.707 nan 8.310 nan 0.000 0.492 617 D N 0.553 120.975 120.400 0.037 0.000 2.349 617 D HA 0.230 4.867 4.640 -0.004 0.000 0.224 617 D C 1.427 177.751 176.300 0.039 0.000 1.029 617 D CA 0.671 54.692 54.000 0.034 0.000 0.879 617 D CB -0.704 40.118 40.800 0.036 0.000 0.906 617 D HN 0.635 nan 8.370 nan 0.000 0.528 618 G N -0.040 108.791 108.800 0.052 0.000 2.175 618 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.244 618 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.244 618 G C 0.504 175.488 174.900 0.139 0.000 0.982 618 G CA 0.434 45.576 45.100 0.070 0.000 0.641 618 G HN 0.787 nan 8.290 nan 0.000 0.527 619 T N -0.753 113.884 114.554 0.138 0.000 2.882 619 T HA 0.703 5.050 4.350 -0.004 0.000 0.287 619 T C 0.220 175.034 174.700 0.190 0.000 1.014 619 T CA -0.455 61.773 62.100 0.213 0.000 1.049 619 T CB 2.059 71.025 68.868 0.163 0.000 1.001 619 T HN 0.582 nan 8.240 nan 0.000 0.525 620 I N 2.438 123.132 120.570 0.207 0.000 2.411 620 I HA 0.317 4.484 4.170 -0.004 0.000 0.284 620 I C 0.302 176.551 176.117 0.220 0.000 1.012 620 I CA -0.838 60.522 61.300 0.101 0.000 1.119 620 I CB 1.924 39.826 38.000 -0.163 0.000 1.261 620 I HN 0.885 nan 8.210 nan 0.000 0.448 621 T N 1.709 116.403 114.554 0.233 0.000 2.859 621 T HA 0.298 4.645 4.350 -0.004 0.000 0.281 621 T C -0.169 174.633 174.700 0.169 0.000 1.005 621 T CA -0.866 61.358 62.100 0.206 0.000 1.025 621 T CB 1.854 70.787 68.868 0.109 0.000 0.977 621 T HN 0.491 nan 8.240 nan 0.000 0.458 622 N N 2.144 120.822 118.700 -0.036 0.000 2.470 622 N HA 0.070 4.807 4.740 -0.004 0.000 0.268 622 N C 1.198 176.517 175.510 -0.319 0.000 1.136 622 N CA -0.277 52.447 53.050 -0.543 0.000 0.961 622 N CB 1.295 39.394 38.487 -0.647 0.000 1.067 622 N HN 0.454 nan 8.380 nan 0.000 0.468 623 V N 4.126 123.830 119.914 -0.350 0.000 2.407 623 V HA -0.234 3.883 4.120 -0.004 0.000 0.248 623 V C 2.273 178.264 176.094 -0.171 0.000 1.055 623 V CA 1.548 63.733 62.300 -0.192 0.000 1.049 623 V CB -0.815 30.913 31.823 -0.159 0.000 0.662 623 V HN 0.728 nan 8.190 nan 0.000 0.455 624 N N 0.731 119.298 118.700 -0.222 0.000 2.036 624 N HA -0.172 4.565 4.740 -0.004 0.000 0.195 624 N C 1.231 176.666 175.510 -0.125 0.000 1.037 624 N CA 2.273 55.222 53.050 -0.167 0.000 0.855 624 N CB -0.193 38.182 38.487 -0.188 0.000 1.033 624 N HN 0.476 nan 8.380 nan 0.000 0.423 625 A N -2.642 120.103 122.820 -0.124 0.000 2.628 625 A HA 0.558 4.876 4.320 -0.004 0.000 0.267 625 A C 1.062 178.607 177.584 -0.065 0.000 1.159 625 A CA 0.440 52.425 52.037 -0.087 0.000 0.972 625 A CB -0.067 18.883 19.000 -0.084 0.000 1.211 625 A HN 0.476 nan 8.150 nan 0.000 0.576 626 G N -0.151 108.608 108.800 -0.068 0.000 2.148 626 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.254 626 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.254 626 G C 0.156 175.060 174.900 0.006 0.000 0.981 626 G CA 0.457 45.540 45.100 -0.028 0.000 0.670 626 G HN 0.496 nan 8.290 nan 0.000 0.528 627 L N -0.412 120.814 121.223 0.004 0.000 2.453 627 L HA 0.439 4.776 4.340 -0.004 0.000 0.261 627 L C 1.125 178.076 176.870 0.136 0.000 1.179 627 L CA -0.813 54.063 54.840 0.059 0.000 0.813 627 L CB 0.924 43.007 42.059 0.041 0.000 1.110 627 L HN 0.208 nan 8.230 nan 0.000 0.466 628 c N 2.168 120.888 118.600 0.200 0.000 2.401 628 c HA 0.322 4.889 4.570 -0.004 0.000 0.365 628 c C 0.443 174.725 174.090 0.320 0.000 1.250 628 c CA -0.747 55.737 56.329 0.260 0.000 2.131 628 c CB 0.962 43.628 42.510 0.259 0.000 2.445 628 c HN 0.494 nan 8.230 nan 0.000 0.550 629 L N 4.420 125.829 121.223 0.310 0.000 2.513 629 L HA 0.260 4.597 4.340 -0.004 0.000 0.272 629 L C 0.022 177.168 176.870 0.460 0.000 1.187 629 L CA 1.339 56.315 54.840 0.227 0.000 0.895 629 L CB -0.006 41.910 42.059 -0.238 0.000 1.147 629 L HN 0.670 nan 8.230 nan 0.000 0.483 630 D N 4.422 125.076 120.400 0.424 0.000 2.936 630 D HA 0.383 5.020 4.640 -0.004 0.000 0.238 630 D C -1.237 175.279 176.300 0.360 0.000 1.248 630 D CA -0.466 53.772 54.000 0.397 0.000 0.903 630 D CB 2.046 43.053 40.800 0.346 0.000 1.544 630 D HN 0.726 nan 8.370 nan 0.000 0.543 631 A N 4.022 127.014 122.820 0.285 0.000 2.410 631 A HA 0.178 4.496 4.320 -0.004 0.000 0.292 631 A C -0.331 177.317 177.584 0.106 0.000 1.232 631 A CA -0.354 51.805 52.037 0.202 0.000 0.893 631 A CB -0.337 18.718 19.000 0.091 0.000 1.131 631 A HN 0.553 nan 8.150 nan 0.000 0.530 632 Y N 3.637 123.950 120.300 0.020 0.000 2.805 632 Y HA -0.104 4.443 4.550 -0.004 0.000 0.331 632 Y C 1.209 177.041 175.900 -0.114 0.000 1.241 632 Y CA 1.468 59.534 58.100 -0.057 0.000 1.546 632 Y CB -0.157 38.308 38.460 0.009 0.000 1.248 632 Y HN 0.919 nan 8.280 nan 0.000 0.559 633 N N 3.341 121.570 118.700 -0.785 0.000 2.741 633 N HA -0.306 4.431 4.740 -0.004 0.000 0.251 633 N C 0.316 175.622 175.510 -0.340 0.000 1.112 633 N CA 0.609 53.271 53.050 -0.647 0.000 0.750 633 N CB -0.902 37.196 38.487 -0.650 0.000 1.119 633 N HN 1.082 nan 8.380 nan 0.000 0.561 634 A N -2.209 120.452 122.820 -0.266 0.000 2.799 634 A HA -0.149 4.168 4.320 -0.004 0.000 0.287 634 A C 0.749 178.251 177.584 -0.136 0.000 1.484 634 A CA 1.834 53.762 52.037 -0.182 0.000 0.813 634 A CB -1.859 17.030 19.000 -0.184 0.000 1.009 634 A HN 1.152 nan 8.150 nan 0.000 0.545 635 A N -0.636 122.118 122.820 -0.109 0.000 2.351 635 A HA 0.667 4.985 4.320 -0.004 0.000 0.257 635 A C 1.366 178.918 177.584 -0.054 0.000 1.087 635 A CA 0.808 52.803 52.037 -0.069 0.000 0.798 635 A CB 0.239 19.218 19.000 -0.034 0.000 1.033 635 A HN 1.753 nan 8.150 nan 0.000 0.488 636 T N -1.571 112.948 114.554 -0.057 0.000 3.003 636 T HA 0.515 4.862 4.350 -0.004 0.000 0.261 636 T C 0.722 175.385 174.700 -0.061 0.000 1.003 636 T CA 0.575 62.638 62.100 -0.061 0.000 0.917 636 T CB -0.282 68.542 68.868 -0.075 0.000 1.084 636 T HN 1.207 nan 8.240 nan 0.000 0.522 637 A N 2.201 124.982 122.820 -0.065 0.000 2.366 637 A HA 0.511 4.829 4.320 -0.004 0.000 0.249 637 A C 0.271 177.772 177.584 -0.138 0.000 1.084 637 A CA -0.625 51.349 52.037 -0.105 0.000 0.794 637 A CB -0.123 18.821 19.000 -0.092 0.000 1.034 637 A HN 0.375 nan 8.150 nan 0.000 0.491 638 N N 0.200 118.720 118.700 -0.300 0.000 2.294 638 N HA 0.250 4.987 4.740 -0.004 0.000 0.263 638 N C 1.167 176.543 175.510 -0.224 0.000 1.281 638 N CA 1.822 54.545 53.050 -0.545 0.000 0.846 638 N CB 0.566 38.302 38.487 -1.252 0.000 1.061 638 N HN 1.297 nan 8.380 nan 0.000 0.478 639 G N 1.003 109.867 108.800 0.107 0.000 2.194 639 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.236 639 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.236 639 G C 0.180 175.174 174.900 0.157 0.000 0.987 639 G CA 0.187 45.431 45.100 0.240 0.000 0.635 639 G HN 0.622 nan 8.290 nan 0.000 0.520 640 T N 2.602 117.230 114.554 0.124 0.000 2.867 640 T HA 0.427 4.775 4.350 -0.004 0.000 0.297 640 T C 0.872 175.673 174.700 0.168 0.000 0.989 640 T CA 0.882 63.059 62.100 0.129 0.000 1.159 640 T CB 0.971 69.900 68.868 0.101 0.000 0.928 640 T HN 0.379 nan 8.240 nan 0.000 0.538 641 S N 3.482 119.278 115.700 0.160 0.000 2.564 641 S HA 0.274 4.741 4.470 -0.004 0.000 0.278 641 S C 0.340 175.048 174.600 0.179 0.000 1.333 641 S CA -0.685 57.598 58.200 0.139 0.000 1.048 641 S CB 0.240 63.473 63.200 0.055 0.000 0.900 641 S HN 0.432 nan 8.310 nan 0.000 0.505 642 L N 3.630 124.947 121.223 0.157 0.000 2.289 642 L HA 0.680 5.017 4.340 -0.004 0.000 0.285 642 L C 0.066 177.030 176.870 0.157 0.000 1.049 642 L CA -0.710 54.231 54.840 0.168 0.000 0.804 642 L CB 0.959 43.071 42.059 0.087 0.000 1.195 642 L HN 0.477 nan 8.230 nan 0.000 0.428 643 V N 0.966 121.014 119.914 0.224 0.000 3.167 643 V HA 0.561 4.678 4.120 -0.004 0.000 0.310 643 V C -0.490 175.790 176.094 0.310 0.000 1.207 643 V CA -1.096 61.355 62.300 0.253 0.000 1.059 643 V CB 2.172 34.178 31.823 0.306 0.000 1.079 643 V HN 0.544 nan 8.190 nan 0.000 0.446 644 L N 1.873 123.277 121.223 0.301 0.000 2.350 644 L HA 0.523 4.861 4.340 -0.004 0.000 0.275 644 L C -0.578 176.527 176.870 0.392 0.000 1.099 644 L CA -0.065 54.954 54.840 0.298 0.000 0.808 644 L CB 1.310 43.477 42.059 0.179 0.000 1.149 644 L HN 0.740 nan 8.230 nan 0.000 0.442 645 W N 1.822 123.207 121.300 0.143 0.000 3.217 645 W HA 0.184 4.841 4.660 -0.005 0.000 0.323 645 W C -0.332 176.245 176.519 0.096 0.000 1.216 645 W CA -0.649 56.768 57.345 0.121 0.000 1.194 645 W CB 2.298 31.838 29.460 0.133 0.000 1.397 645 W HN 0.403 nan 8.180 nan 0.000 0.537 646 S N 2.211 117.908 115.700 -0.005 0.000 2.593 646 S HA 0.018 4.486 4.470 -0.004 0.000 0.300 646 S C 0.253 174.997 174.600 0.240 0.000 1.267 646 S CA 0.391 58.639 58.200 0.081 0.000 1.065 646 S CB -0.229 62.967 63.200 -0.005 0.000 0.807 646 S HN 0.375 nan 8.310 nan 0.000 0.499 647 c N 5.484 124.180 118.600 0.160 0.000 2.648 647 c HA 0.629 5.196 4.570 -0.004 0.000 0.419 647 c C 1.340 175.507 174.090 0.128 0.000 1.352 647 c CA -0.056 56.365 56.329 0.153 0.000 1.816 647 c CB -0.663 41.916 42.510 0.116 0.000 2.598 647 c HN 1.009 nan 8.230 nan 0.000 0.598 648 G N 1.565 110.437 108.800 0.119 0.000 3.183 648 G HA2 0.583 4.540 3.960 -0.004 0.000 0.247 648 G HA3 0.583 4.540 3.960 -0.004 0.000 0.247 648 G C 0.521 175.452 174.900 0.051 0.000 1.211 648 G CA 0.463 45.611 45.100 0.080 0.000 0.835 648 G HN 0.566 nan 8.290 nan 0.000 0.604 649 T N -2.040 112.530 114.554 0.027 0.000 3.054 649 T HA 0.388 4.736 4.350 -0.004 0.000 0.255 649 T C 1.132 175.822 174.700 -0.018 0.000 1.035 649 T CA 0.646 62.751 62.100 0.007 0.000 0.941 649 T CB 0.259 69.129 68.868 0.003 0.000 1.026 649 T HN 0.820 nan 8.240 nan 0.000 0.533 650 G N 0.874 109.659 108.800 -0.024 0.000 2.441 650 G HA2 0.277 4.235 3.960 -0.004 0.000 0.243 650 G HA3 0.277 4.235 3.960 -0.004 0.000 0.243 650 G C 0.164 175.008 174.900 -0.094 0.000 1.281 650 G CA -0.478 44.585 45.100 -0.061 0.000 0.854 650 G HN 0.119 nan 8.290 nan 0.000 0.560 651 D N 0.468 120.794 120.400 -0.123 0.000 2.348 651 D HA -0.116 4.521 4.640 -0.004 0.000 0.216 651 D C 2.124 178.257 176.300 -0.277 0.000 0.970 651 D CA 0.556 54.450 54.000 -0.177 0.000 0.889 651 D CB 0.187 40.895 40.800 -0.153 0.000 0.912 651 D HN 0.599 nan 8.370 nan 0.000 0.524 652 N N 0.295 118.853 118.700 -0.237 0.000 2.521 652 N HA -0.131 4.607 4.740 -0.004 0.000 0.188 652 N C 0.818 176.167 175.510 -0.268 0.000 1.146 652 N CA 0.401 53.284 53.050 -0.279 0.000 0.893 652 N CB -0.032 38.346 38.487 -0.181 0.000 0.975 652 N HN 0.264 nan 8.380 nan 0.000 0.451 653 Q N -0.641 119.033 119.800 -0.210 0.000 2.171 653 Q HA 0.218 4.556 4.340 -0.004 0.000 0.218 653 Q C -0.488 175.434 176.000 -0.130 0.000 0.822 653 Q CA -0.200 55.595 55.803 -0.014 0.000 0.987 653 Q CB 0.874 29.675 28.738 0.105 0.000 1.144 653 Q HN 0.135 nan 8.270 nan 0.000 0.494 654 K N 0.311 120.433 120.400 -0.464 0.000 2.164 654 K HA 0.425 4.742 4.320 -0.004 0.000 0.258 654 K C -1.049 175.146 176.600 -0.675 0.000 0.951 654 K CA -0.042 56.038 56.287 -0.344 0.000 0.844 654 K CB 1.386 33.767 32.500 -0.198 0.000 1.099 654 K HN -0.044 nan 8.250 nan 0.000 0.435 655 W N -0.415 120.864 121.300 -0.035 0.000 3.083 655 W HA 0.323 4.981 4.660 -0.004 0.000 0.333 655 W C -0.498 175.993 176.519 -0.047 0.000 1.217 655 W CA -0.630 56.685 57.345 -0.050 0.000 1.170 655 W CB 1.512 30.920 29.460 -0.085 0.000 1.437 655 W HN 0.224 nan 8.180 nan 0.000 0.557 656 T N 1.627 116.307 114.554 0.211 0.000 2.807 656 T HA 0.512 4.859 4.350 -0.004 0.000 0.279 656 T C -0.753 174.002 174.700 0.092 0.000 0.993 656 T CA -0.575 61.592 62.100 0.112 0.000 0.970 656 T CB 1.324 70.237 68.868 0.076 0.000 0.950 656 T HN 0.233 nan 8.240 nan 0.000 0.441 657 V N 3.372 123.306 119.914 0.034 0.000 2.562 657 V HA 0.325 4.442 4.120 -0.004 0.000 0.274 657 V C 0.444 176.541 176.094 0.004 0.000 1.075 657 V CA -0.767 61.527 62.300 -0.009 0.000 1.204 657 V CB -0.236 31.518 31.823 -0.116 0.000 1.478 657 V HN 1.096 nan 8.190 nan 0.000 0.622 658 T N 0.000 114.575 114.554 0.035 0.000 3.816 658 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 658 T CA 0.000 62.124 62.100 0.040 0.000 1.349 658 T CB 0.000 68.890 68.868 0.037 0.000 0.612 658 T HN 0.000 nan 8.240 nan 0.000 0.658