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 3a22_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 0.000 174.701 174.700 0.002 0.000 1.109 47 T CA 0.000 62.101 62.100 0.002 0.000 1.349 47 T CB 0.000 68.870 68.868 0.004 0.000 0.612 48 T N 2.787 117.344 114.554 0.005 0.000 2.937 48 T HA 0.306 4.654 4.350 -0.004 0.000 0.316 48 T C 0.966 175.668 174.700 0.003 0.000 1.079 48 T CA -0.348 61.753 62.100 0.002 0.000 1.131 48 T CB 0.006 68.878 68.868 0.007 0.000 1.000 48 T HN 0.855 nan 8.240 nan 0.000 0.549 49 R N 2.498 122.996 120.500 -0.005 0.000 2.679 49 R HA 0.133 4.470 4.340 -0.004 0.000 0.268 49 R C -0.407 175.898 176.300 0.009 0.000 1.044 49 R CA -0.302 55.797 56.100 -0.002 0.000 1.105 49 R CB 0.364 30.657 30.300 -0.010 0.000 0.989 49 R HN 0.585 nan 8.270 nan 0.000 0.447 50 Q N 2.118 121.928 119.800 0.016 0.000 2.267 50 Q HA 0.285 4.622 4.340 -0.004 0.000 0.255 50 Q C -0.355 175.669 176.000 0.039 0.000 0.923 50 Q CA -0.661 55.162 55.803 0.033 0.000 0.925 50 Q CB 1.504 30.257 28.738 0.024 0.000 1.195 50 Q HN 0.445 nan 8.270 nan 0.000 0.417 51 I N 2.579 123.192 120.570 0.073 0.000 2.371 51 I HA 0.105 4.273 4.170 -0.004 0.000 0.290 51 I C 0.539 176.696 176.117 0.066 0.000 1.028 51 I CA -0.112 61.237 61.300 0.083 0.000 1.345 51 I CB 0.959 39.059 38.000 0.166 0.000 1.407 51 I HN 0.556 nan 8.210 nan 0.000 0.501 52 T N 6.622 121.204 114.554 0.046 0.000 2.916 52 T HA 0.320 4.667 4.350 -0.004 0.000 0.303 52 T C 0.308 175.027 174.700 0.031 0.000 1.025 52 T CA -0.227 61.893 62.100 0.033 0.000 1.142 52 T CB 0.803 69.687 68.868 0.026 0.000 0.947 52 T HN 0.510 nan 8.240 nan 0.000 0.544 53 V N 2.090 122.015 119.914 0.018 0.000 2.919 53 V HA 0.740 4.858 4.120 -0.004 0.000 0.316 53 V C -2.741 173.367 176.094 0.023 0.000 1.077 53 V CA -3.011 59.285 62.300 -0.006 0.000 0.977 53 V CB 1.051 32.840 31.823 -0.055 0.000 1.039 53 V HN 0.543 nan 8.190 nan 0.000 0.441 54 P HA 0.253 nan 4.420 nan 0.000 0.266 54 P C -0.183 177.218 177.300 0.167 0.000 1.195 54 P CA 0.387 63.527 63.100 0.067 0.000 0.768 54 P CB 0.401 32.130 31.700 0.047 0.000 0.838 55 S N 0.877 116.636 115.700 0.098 0.000 2.669 55 S HA 0.555 5.022 4.470 -0.004 0.000 0.270 55 S C 0.233 174.712 174.600 -0.203 0.000 1.225 55 S CA -0.591 57.601 58.200 -0.013 0.000 0.991 55 S CB 0.745 63.907 63.200 -0.063 0.000 0.987 55 S HN 0.593 nan 8.310 nan 0.000 0.552 56 A N 1.927 124.302 122.820 -0.741 0.000 2.386 56 A HA 0.510 4.827 4.320 -0.004 0.000 0.248 56 A C -2.493 174.966 177.584 -0.209 0.000 1.082 56 A CA -1.289 50.342 52.037 -0.677 0.000 0.789 56 A CB -0.750 17.689 19.000 -0.936 0.000 1.025 56 A HN 0.473 nan 8.150 nan 0.000 0.490 57 P HA 0.207 nan 4.420 nan 0.000 0.269 57 P C -0.594 176.763 177.300 0.096 0.000 1.209 57 P CA 0.640 63.813 63.100 0.122 0.000 0.776 57 P CB 0.386 32.136 31.700 0.083 0.000 0.876 58 M N 1.801 121.511 119.600 0.184 0.000 2.465 58 M HA 0.708 5.185 4.480 -0.004 0.000 0.316 58 M C 0.492 177.006 176.300 0.358 0.000 1.121 58 M CA -0.076 55.287 55.300 0.104 0.000 0.934 58 M CB 2.678 35.133 32.600 -0.241 0.000 1.692 58 M HN 0.576 nan 8.290 nan 0.000 0.444 59 G N 1.274 110.385 108.800 0.519 0.000 2.498 59 G HA2 0.329 4.287 3.960 -0.004 0.000 0.181 59 G HA3 0.329 4.287 3.960 -0.004 0.000 0.181 59 G C -2.921 172.398 174.900 0.700 0.000 1.169 59 G CA -0.669 44.848 45.100 0.695 0.000 0.992 59 G HN 0.773 nan 8.290 nan 0.000 0.490 60 W N 0.661 122.185 121.300 0.374 0.000 3.127 60 W HA 0.785 5.442 4.660 -0.004 0.000 0.330 60 W C -0.681 175.915 176.519 0.129 0.000 1.187 60 W CA -0.098 57.399 57.345 0.254 0.000 1.198 60 W CB 1.808 31.484 29.460 0.360 0.000 1.408 60 W HN 1.182 nan 8.180 nan 0.000 0.529 61 A N 2.152 124.428 122.820 -0.906 0.000 2.454 61 A HA 0.532 4.850 4.320 -0.004 0.000 0.302 61 A C 0.362 177.090 177.584 -1.426 0.000 1.079 61 A CA -0.048 51.446 52.037 -0.905 0.000 0.731 61 A CB 1.585 20.359 19.000 -0.376 0.000 1.299 61 A HN 1.043 nan 8.150 nan 0.000 0.413 62 S N 0.110 115.293 115.700 -0.862 0.000 2.527 62 S HA -0.089 4.379 4.470 -0.004 0.000 0.222 62 S C 1.390 175.987 174.600 -0.004 0.000 0.985 62 S CA 0.629 58.565 58.200 -0.439 0.000 0.921 62 S CB -0.331 62.867 63.200 -0.004 0.000 0.772 62 S HN 0.837 nan 8.310 nan 0.000 0.529 63 W N 2.953 124.118 121.300 -0.224 0.000 2.378 63 W HA -0.132 4.525 4.660 -0.004 0.000 0.313 63 W C 1.309 177.778 176.519 -0.085 0.000 1.197 63 W CA 1.341 58.602 57.345 -0.140 0.000 1.304 63 W CB -0.495 28.860 29.460 -0.175 0.000 1.148 63 W HN 0.315 nan 8.180 nan 0.000 0.494 64 N N 0.256 118.898 118.700 -0.098 0.000 2.149 64 N HA -0.141 4.597 4.740 -0.004 0.000 0.188 64 N C 1.713 177.104 175.510 -0.198 0.000 1.019 64 N CA 2.051 55.000 53.050 -0.168 0.000 0.857 64 N CB -0.736 37.705 38.487 -0.077 0.000 0.997 64 N HN -0.005 nan 8.380 nan 0.000 0.426 65 S N -1.205 114.398 115.700 -0.161 0.000 2.503 65 S HA 0.250 4.718 4.470 -0.004 0.000 0.215 65 S C 0.764 175.027 174.600 -0.563 0.000 1.003 65 S CA -0.037 57.968 58.200 -0.325 0.000 0.910 65 S CB 0.297 63.286 63.200 -0.352 0.000 0.790 65 S HN 0.241 nan 8.310 nan 0.000 0.514 66 F N 1.047 120.940 119.950 -0.096 0.000 2.784 66 F HA 0.550 5.075 4.527 -0.004 0.000 0.323 66 F C 1.348 176.849 175.800 -0.499 0.000 1.085 66 F CA 0.021 57.939 58.000 -0.137 0.000 1.196 66 F CB -0.220 38.778 39.000 -0.003 0.000 1.053 66 F HN 0.124 nan 8.300 nan 0.000 0.578 67 A N 1.524 123.866 122.820 -0.797 0.000 5.578 67 A HA -0.293 4.025 4.320 -0.004 0.000 0.312 67 A C 1.779 179.105 177.584 -0.430 0.000 1.861 67 A CA 1.504 52.705 52.037 -1.393 0.000 0.719 67 A CB -1.714 16.173 19.000 -1.854 0.000 1.323 67 A HN 0.752 nan 8.150 nan 0.000 0.387 68 A N -0.781 121.919 122.820 -0.201 0.000 2.238 68 A HA 0.291 4.609 4.320 -0.004 0.000 0.208 68 A C 1.015 178.649 177.584 0.084 0.000 1.177 68 A CA 1.228 53.333 52.037 0.113 0.000 0.804 68 A CB -0.456 18.647 19.000 0.172 0.000 0.823 68 A HN 0.516 nan 8.150 nan 0.000 0.482 69 K N 1.406 121.813 120.400 0.013 0.000 2.737 69 K HA 0.282 4.600 4.320 -0.004 0.000 0.251 69 K C -0.431 176.227 176.600 0.097 0.000 1.280 69 K CA 0.082 56.410 56.287 0.069 0.000 1.219 69 K CB -0.726 31.820 32.500 0.077 0.000 1.587 69 K HN 0.743 nan 8.250 nan 0.000 0.279 70 I N -2.086 118.552 120.570 0.112 0.000 2.740 70 I HA 0.564 4.732 4.170 -0.004 0.000 0.303 70 I C -0.828 175.298 176.117 0.014 0.000 1.044 70 I CA -0.972 60.373 61.300 0.075 0.000 1.064 70 I CB 2.062 40.199 38.000 0.228 0.000 1.249 70 I HN 0.045 nan 8.210 nan 0.000 0.433 71 D N 2.415 122.642 120.400 -0.289 0.000 2.838 71 D HA 0.124 4.762 4.640 -0.004 0.000 0.334 71 D C 0.238 175.897 176.300 -1.067 0.000 1.315 71 D CA -0.649 52.784 54.000 -0.946 0.000 0.917 71 D CB 0.404 40.828 40.800 -0.627 0.000 1.435 71 D HN 0.607 nan 8.370 nan 0.000 0.517 72 Y N 0.843 120.351 120.300 -1.320 0.000 2.128 72 Y HA -0.203 4.344 4.550 -0.004 0.000 0.284 72 Y C 2.443 178.123 175.900 -0.367 0.000 1.154 72 Y CA 3.461 61.207 58.100 -0.591 0.000 1.149 72 Y CB -0.332 37.925 38.460 -0.339 0.000 0.976 72 Y HN 0.451 nan 8.280 nan 0.000 0.505 73 S N -1.054 114.540 115.700 -0.178 0.000 2.382 73 S HA -0.181 4.286 4.470 -0.004 0.000 0.228 73 S C 1.998 176.432 174.600 -0.275 0.000 1.027 73 S CA 1.474 59.565 58.200 -0.182 0.000 0.991 73 S CB -1.239 61.897 63.200 -0.107 0.000 0.823 73 S HN 0.256 nan 8.310 nan 0.000 0.469 74 V N 2.374 122.109 119.914 -0.299 0.000 2.295 74 V HA -0.132 3.986 4.120 -0.004 0.000 0.246 74 V C 2.602 178.479 176.094 -0.363 0.000 1.049 74 V CA 1.642 63.724 62.300 -0.363 0.000 1.024 74 V CB -0.728 30.820 31.823 -0.458 0.000 0.648 74 V HN 0.462 nan 8.190 nan 0.000 0.447 75 I N 0.209 120.607 120.570 -0.286 0.000 2.226 75 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 75 I C 2.428 178.350 176.117 -0.323 0.000 1.100 75 I CA 1.745 62.925 61.300 -0.200 0.000 1.374 75 I CB -1.301 36.690 38.000 -0.015 0.000 1.057 75 I HN 0.405 nan 8.210 nan 0.000 0.413 76 K N 1.563 121.666 120.400 -0.496 0.000 2.032 76 K HA -0.223 4.095 4.320 -0.004 0.000 0.209 76 K C 2.128 178.545 176.600 -0.305 0.000 1.048 76 K CA 1.699 57.647 56.287 -0.566 0.000 0.927 76 K CB 0.011 32.002 32.500 -0.847 0.000 0.712 76 K HN 0.192 nan 8.250 nan 0.000 0.441 77 K N -0.068 120.167 120.400 -0.275 0.000 2.097 77 K HA -0.120 4.197 4.320 -0.004 0.000 0.206 77 K C 2.389 178.867 176.600 -0.203 0.000 1.049 77 K CA 1.318 57.493 56.287 -0.186 0.000 0.933 77 K CB 0.046 32.455 32.500 -0.151 0.000 0.717 77 K HN 0.196 nan 8.250 nan 0.000 0.442 78 Q N 0.345 119.951 119.800 -0.323 0.000 2.079 78 Q HA -0.113 4.225 4.340 -0.004 0.000 0.200 78 Q C 2.293 178.048 176.000 -0.409 0.000 0.974 78 Q CA 1.123 56.618 55.803 -0.514 0.000 0.840 78 Q CB -0.384 27.729 28.738 -1.041 0.000 0.898 78 Q HN 0.142 nan 8.270 nan 0.000 0.430 79 V N 2.093 121.828 119.914 -0.299 0.000 2.287 79 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 79 V C 1.777 177.849 176.094 -0.037 0.000 1.053 79 V CA 2.118 64.316 62.300 -0.171 0.000 1.027 79 V CB -0.606 31.195 31.823 -0.037 0.000 0.646 79 V HN 0.255 nan 8.190 nan 0.000 0.447 80 D N 0.436 120.833 120.400 -0.006 0.000 2.117 80 D HA -0.136 4.502 4.640 -0.004 0.000 0.197 80 D C 2.210 178.510 176.300 -0.001 0.000 0.987 80 D CA 1.721 55.734 54.000 0.021 0.000 0.829 80 D CB -0.395 40.420 40.800 0.025 0.000 0.961 80 D HN 0.458 nan 8.370 nan 0.000 0.460 81 A N 0.266 123.060 122.820 -0.043 0.000 1.930 81 A HA -0.143 4.175 4.320 -0.004 0.000 0.217 81 A C 2.093 179.661 177.584 -0.027 0.000 1.175 81 A CA 0.813 52.818 52.037 -0.053 0.000 0.627 81 A CB -0.951 17.991 19.000 -0.096 0.000 0.815 81 A HN 0.208 nan 8.150 nan 0.000 0.443 82 F N 0.739 120.566 119.950 -0.206 0.000 2.065 82 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 82 F C 2.305 178.041 175.800 -0.106 0.000 1.112 82 F CA 2.195 60.087 58.000 -0.179 0.000 1.212 82 F CB -0.348 38.535 39.000 -0.194 0.000 0.975 82 F HN 0.043 nan 8.300 nan 0.000 0.476 83 V N 0.245 120.312 119.914 0.256 0.000 2.307 83 V HA -0.278 3.840 4.120 -0.004 0.000 0.245 83 V C 2.701 178.820 176.094 0.042 0.000 1.045 83 V CA 1.787 64.177 62.300 0.150 0.000 1.024 83 V CB -1.514 30.359 31.823 0.084 0.000 0.651 83 V HN 0.472 nan 8.190 nan 0.000 0.449 84 A N -0.025 122.804 122.820 0.015 0.000 1.978 84 A HA -0.097 4.221 4.320 -0.004 0.000 0.220 84 A C 2.272 179.834 177.584 -0.037 0.000 1.170 84 A CA 1.910 53.940 52.037 -0.012 0.000 0.636 84 A CB -0.626 18.365 19.000 -0.016 0.000 0.810 84 A HN 0.600 nan 8.150 nan 0.000 0.448 85 A N -1.813 120.966 122.820 -0.068 0.000 2.206 85 A HA 0.374 4.692 4.320 -0.004 0.000 0.211 85 A C 1.922 179.439 177.584 -0.111 0.000 1.158 85 A CA 1.294 53.266 52.037 -0.108 0.000 0.761 85 A CB -0.972 17.923 19.000 -0.175 0.000 0.801 85 A HN 1.899 nan 8.150 nan 0.000 0.473 86 G N -0.978 107.772 108.800 -0.084 0.000 2.148 86 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.254 86 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.254 86 G C 0.842 175.688 174.900 -0.089 0.000 0.981 86 G CA 0.515 45.580 45.100 -0.059 0.000 0.670 86 G HN 0.432 nan 8.290 nan 0.000 0.528 87 L N -0.088 120.998 121.223 -0.229 0.000 2.043 87 L HA -0.104 4.234 4.340 -0.004 0.000 0.212 87 L C 0.531 177.380 176.870 -0.035 0.000 1.075 87 L CA 2.220 56.854 54.840 -0.343 0.000 0.752 87 L CB -1.307 40.093 42.059 -1.097 0.000 0.891 87 L HN 0.231 nan 8.230 nan 0.000 0.432 88 P HA -0.196 nan 4.420 nan 0.000 0.215 88 P C 1.448 178.811 177.300 0.105 0.000 1.153 88 P CA 1.878 65.092 63.100 0.189 0.000 0.853 88 P CB -0.016 31.794 31.700 0.183 0.000 0.788 89 A N -0.304 122.553 122.820 0.060 0.000 2.015 89 A HA -0.001 4.316 4.320 -0.004 0.000 0.219 89 A C 2.193 179.797 177.584 0.033 0.000 1.163 89 A CA 1.670 53.727 52.037 0.034 0.000 0.646 89 A CB -1.379 17.631 19.000 0.017 0.000 0.806 89 A HN 0.204 nan 8.150 nan 0.000 0.448 90 A N -2.042 120.817 122.820 0.066 0.000 2.167 90 A HA 0.401 4.718 4.320 -0.004 0.000 0.214 90 A C 1.769 179.346 177.584 -0.011 0.000 1.151 90 A CA 1.426 53.505 52.037 0.070 0.000 0.735 90 A CB -0.537 18.573 19.000 0.184 0.000 0.802 90 A HN 1.722 nan 8.150 nan 0.000 0.467 91 G N -2.863 105.939 108.800 0.003 0.000 2.205 91 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.180 91 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.180 91 G C -0.066 174.783 174.900 -0.085 0.000 1.004 91 G CA -0.161 44.892 45.100 -0.078 0.000 0.670 91 G HN 0.320 nan 8.290 nan 0.000 0.496 92 Y N 1.674 122.012 120.300 0.062 0.000 2.569 92 Y HA 0.433 4.981 4.550 -0.004 0.000 0.332 92 Y C 1.804 177.932 175.900 0.380 0.000 1.120 92 Y CA 1.439 59.651 58.100 0.186 0.000 1.416 92 Y CB 1.173 39.609 38.460 -0.041 0.000 1.210 92 Y HN 0.072 nan 8.280 nan 0.000 0.528 93 T N 1.377 116.162 114.554 0.386 0.000 3.028 93 T HA 0.109 4.457 4.350 -0.004 0.000 0.250 93 T C -0.621 173.999 174.700 -0.133 0.000 0.979 93 T CA -0.053 62.077 62.100 0.050 0.000 1.004 93 T CB 0.009 68.759 68.868 -0.196 0.000 1.120 93 T HN 0.232 nan 8.240 nan 0.000 0.482 94 Y N 1.687 122.061 120.300 0.123 0.000 2.308 94 Y HA 0.500 5.047 4.550 -0.004 0.000 0.329 94 Y C 0.131 176.011 175.900 -0.033 0.000 1.111 94 Y CA -1.243 56.850 58.100 -0.010 0.000 1.179 94 Y CB 0.626 38.996 38.460 -0.150 0.000 1.201 94 Y HN 0.041 nan 8.280 nan 0.000 0.483 95 I N 4.583 125.192 120.570 0.064 0.000 2.359 95 I HA 0.200 4.368 4.170 -0.004 0.000 0.284 95 I C -0.826 175.384 176.117 0.155 0.000 1.018 95 I CA -0.739 60.630 61.300 0.116 0.000 1.173 95 I CB 0.681 38.661 38.000 -0.034 0.000 1.326 95 I HN 0.599 nan 8.210 nan 0.000 0.462 96 N N 7.362 126.131 118.700 0.114 0.000 2.444 96 N HA 0.441 5.179 4.740 -0.004 0.000 0.262 96 N C -0.233 175.276 175.510 -0.002 0.000 0.974 96 N CA -0.370 52.657 53.050 -0.038 0.000 0.933 96 N CB 2.042 40.363 38.487 -0.278 0.000 1.137 96 N HN 0.441 nan 8.380 nan 0.000 0.498 97 I N 1.370 121.952 120.570 0.019 0.000 2.363 97 I HA 0.077 4.245 4.170 -0.004 0.000 0.292 97 I C 1.111 177.241 176.117 0.022 0.000 1.075 97 I CA -0.077 61.240 61.300 0.029 0.000 1.333 97 I CB 0.473 38.428 38.000 -0.076 0.000 1.415 97 I HN 0.369 nan 8.210 nan 0.000 0.502 98 D N 5.406 125.842 120.400 0.060 0.000 2.475 98 D HA 0.077 4.714 4.640 -0.004 0.000 0.286 98 D C 0.115 176.384 176.300 -0.051 0.000 1.205 98 D CA -0.447 53.511 54.000 -0.070 0.000 1.092 98 D CB 0.768 41.514 40.800 -0.090 0.000 1.147 98 D HN 0.540 nan 8.370 nan 0.000 0.575 99 E N -1.284 118.584 120.200 -0.555 0.000 2.442 99 E HA 0.168 4.516 4.350 -0.004 0.000 0.262 99 E C 0.254 176.994 176.600 0.235 0.000 1.004 99 E CA 0.842 57.106 56.400 -0.227 0.000 0.928 99 E CB 0.278 29.755 29.700 -0.372 0.000 0.937 99 E HN 0.638 nan 8.360 nan 0.000 0.446 100 G N 4.399 113.352 108.800 0.255 0.000 2.336 100 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.194 100 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.194 100 G C 0.590 175.706 174.900 0.360 0.000 0.999 100 G CA 0.216 45.480 45.100 0.274 0.000 0.669 100 G HN 0.732 nan 8.290 nan 0.000 0.482 101 W N -0.416 121.088 121.300 0.340 0.000 2.584 101 W HA 0.486 5.144 4.660 -0.004 0.000 0.264 101 W C 0.345 177.049 176.519 0.307 0.000 1.264 101 W CA 0.619 58.154 57.345 0.316 0.000 1.306 101 W CB -0.199 29.148 29.460 -0.188 0.000 1.110 101 W HN 0.296 nan 8.180 nan 0.000 0.606 102 W N 3.424 124.231 121.300 -0.822 0.000 2.683 102 W HA 0.343 5.000 4.660 -0.004 0.000 0.329 102 W C 0.408 176.709 176.519 -0.364 0.000 1.037 102 W CA -1.516 55.330 57.345 -0.832 0.000 1.232 102 W CB 1.189 29.624 29.460 -1.708 0.000 1.390 102 W HN -0.256 nan 8.180 nan 0.000 0.465 103 Q N 3.842 123.482 119.800 -0.265 0.000 2.222 103 Q HA 0.265 4.603 4.340 -0.004 0.000 0.206 103 Q C 1.345 176.997 176.000 -0.580 0.000 0.877 103 Q CA 0.611 56.217 55.803 -0.330 0.000 0.958 103 Q CB 0.563 29.252 28.738 -0.082 0.000 1.075 103 Q HN 1.042 nan 8.270 nan 0.000 0.483 104 G N 1.039 109.045 108.800 -1.324 0.000 2.176 104 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.232 104 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.232 104 G C 0.418 175.120 174.900 -0.329 0.000 0.986 104 G CA 0.339 44.757 45.100 -1.137 0.000 0.643 104 G HN 0.432 nan 8.290 nan 0.000 0.522 105 T N -0.906 113.669 114.554 0.035 0.000 2.907 105 T HA 0.729 5.076 4.350 -0.004 0.000 0.298 105 T C 0.186 175.105 174.700 0.365 0.000 1.017 105 T CA -0.184 62.035 62.100 0.199 0.000 1.118 105 T CB 2.118 71.092 68.868 0.176 0.000 0.948 105 T HN 0.561 nan 8.240 nan 0.000 0.531 106 R N 1.164 121.777 120.500 0.188 0.000 2.808 106 R HA 0.486 4.824 4.340 -0.004 0.000 0.272 106 R C -0.774 175.576 176.300 0.084 0.000 0.995 106 R CA -1.032 55.145 56.100 0.128 0.000 0.917 106 R CB 1.418 31.746 30.300 0.046 0.000 1.217 106 R HN 0.878 nan 8.270 nan 0.000 0.471 107 D N -0.317 120.123 120.400 0.066 0.000 2.433 107 D HA 0.004 4.642 4.640 -0.004 0.000 0.255 107 D C 0.882 177.207 176.300 0.041 0.000 1.226 107 D CA -0.461 53.572 54.000 0.056 0.000 1.015 107 D CB 0.492 41.326 40.800 0.057 0.000 1.091 107 D HN 0.419 nan 8.370 nan 0.000 0.527 108 S N -1.147 114.575 115.700 0.037 0.000 2.419 108 S HA -0.118 4.350 4.470 -0.004 0.000 0.233 108 S C 1.800 176.419 174.600 0.032 0.000 1.016 108 S CA 0.622 58.841 58.200 0.032 0.000 0.974 108 S CB -0.782 62.434 63.200 0.026 0.000 0.786 108 S HN 0.666 nan 8.310 nan 0.000 0.492 109 A N 0.647 123.484 122.820 0.029 0.000 2.238 109 A HA 0.568 4.886 4.320 -0.004 0.000 0.208 109 A C 1.772 179.380 177.584 0.040 0.000 1.177 109 A CA 0.525 52.578 52.037 0.027 0.000 0.804 109 A CB -1.122 17.887 19.000 0.015 0.000 0.823 109 A HN 1.493 nan 8.150 nan 0.000 0.482 110 G N -0.481 108.344 108.800 0.041 0.000 2.176 110 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.253 110 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.253 110 G C -0.084 174.767 174.900 -0.082 0.000 0.979 110 G CA 0.037 45.154 45.100 0.028 0.000 0.641 110 G HN 0.517 nan 8.290 nan 0.000 0.530 111 N N 0.632 119.303 118.700 -0.048 0.000 2.497 111 N HA 0.282 5.019 4.740 -0.004 0.000 0.268 111 N C 0.937 176.413 175.510 -0.056 0.000 1.171 111 N CA -0.016 52.983 53.050 -0.084 0.000 0.948 111 N CB 0.835 39.297 38.487 -0.042 0.000 1.069 111 N HN 0.365 nan 8.380 nan 0.000 0.460 112 I N 1.554 122.043 120.570 -0.135 0.000 2.752 112 I HA -0.119 4.049 4.170 -0.004 0.000 0.289 112 I C 0.971 177.169 176.117 0.134 0.000 1.197 112 I CA 0.569 61.804 61.300 -0.108 0.000 1.432 112 I CB 0.001 37.772 38.000 -0.382 0.000 1.359 112 I HN 0.464 nan 8.210 nan 0.000 0.571 113 T N 4.414 119.088 114.554 0.200 0.000 2.829 113 T HA 0.693 5.041 4.350 -0.004 0.000 0.280 113 T C -0.280 174.593 174.700 0.289 0.000 0.999 113 T CA -0.851 61.395 62.100 0.244 0.000 0.983 113 T CB 1.685 70.671 68.868 0.197 0.000 0.968 113 T HN 0.394 nan 8.240 nan 0.000 0.446 114 V N -0.666 119.409 119.914 0.268 0.000 3.096 114 V HA 0.686 4.804 4.120 -0.004 0.000 0.319 114 V C -0.474 175.788 176.094 0.280 0.000 1.103 114 V CA -1.105 61.370 62.300 0.292 0.000 1.016 114 V CB 1.688 33.653 31.823 0.238 0.000 1.090 114 V HN 0.900 nan 8.190 nan 0.000 0.449 115 D N 1.763 122.367 120.400 0.340 0.000 2.365 115 D HA 0.206 4.844 4.640 -0.004 0.000 0.237 115 D C 1.412 177.879 176.300 0.278 0.000 1.190 115 D CA 0.502 54.660 54.000 0.265 0.000 0.867 115 D CB 1.393 42.334 40.800 0.234 0.000 1.050 115 D HN 0.943 nan 8.370 nan 0.000 0.491 116 T N 1.002 115.669 114.554 0.189 0.000 3.113 116 T HA -0.008 4.340 4.350 -0.004 0.000 0.263 116 T C 1.744 176.483 174.700 0.064 0.000 1.143 116 T CA 0.674 62.862 62.100 0.145 0.000 1.090 116 T CB 0.007 68.932 68.868 0.095 0.000 0.922 116 T HN 0.278 nan 8.240 nan 0.000 0.521 117 A N 2.171 125.022 122.820 0.050 0.000 1.902 117 A HA -0.066 4.251 4.320 -0.004 0.000 0.217 117 A C 2.341 179.885 177.584 -0.066 0.000 1.181 117 A CA 1.380 53.413 52.037 -0.006 0.000 0.623 117 A CB -0.418 18.585 19.000 0.005 0.000 0.818 117 A HN 0.671 nan 8.150 nan 0.000 0.443 118 E N -2.395 117.760 120.200 -0.075 0.000 2.250 118 E HA -0.073 4.275 4.350 -0.004 0.000 0.192 118 E C -0.376 175.852 176.600 -0.620 0.000 0.986 118 E CA 0.323 56.526 56.400 -0.328 0.000 0.849 118 E CB 0.036 29.549 29.700 -0.312 0.000 0.797 118 E HN 0.823 nan 8.360 nan 0.000 0.482 119 W N 2.776 124.115 121.300 0.066 0.000 2.148 119 W HA 0.277 4.934 4.660 -0.004 0.000 0.288 119 W C -2.447 174.039 176.519 -0.054 0.000 0.920 119 W CA -2.221 55.157 57.345 0.055 0.000 1.904 119 W CB 0.808 30.323 29.460 0.092 0.000 2.083 119 W HN -0.159 nan 8.180 nan 0.000 0.398 120 P HA 0.103 nan 4.420 nan 0.000 0.267 120 P C 1.034 178.252 177.300 -0.137 0.000 1.205 120 P CA 1.127 64.143 63.100 -0.139 0.000 0.765 120 P CB 1.217 32.747 31.700 -0.282 0.000 0.828 121 G N 2.024 110.790 108.800 -0.057 0.000 2.159 121 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.256 121 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.256 121 G C 0.550 175.444 174.900 -0.010 0.000 0.977 121 G CA 0.355 45.434 45.100 -0.034 0.000 0.652 121 G HN 0.997 nan 8.290 nan 0.000 0.531 122 G N -1.405 107.406 108.800 0.018 0.000 2.796 122 G HA2 0.015 3.972 3.960 -0.004 0.000 0.226 122 G HA3 0.015 3.972 3.960 -0.004 0.000 0.226 122 G C 0.839 175.633 174.900 -0.176 0.000 1.381 122 G CA 0.449 45.520 45.100 -0.048 0.000 0.867 122 G HN 0.842 nan 8.290 nan 0.000 0.552 123 M N 1.015 120.260 119.600 -0.592 0.000 2.296 123 M HA -0.041 4.437 4.480 -0.004 0.000 0.265 123 M C 2.855 178.826 176.300 -0.548 0.000 1.064 123 M CA 2.292 57.145 55.300 -0.744 0.000 1.109 123 M CB -1.695 30.043 32.600 -1.437 0.000 1.396 123 M HN 1.172 nan 8.290 nan 0.000 0.430 124 S N 0.318 115.731 115.700 -0.477 0.000 2.474 124 S HA 0.044 4.512 4.470 -0.004 0.000 0.235 124 S C 2.012 176.552 174.600 -0.099 0.000 0.997 124 S CA 0.850 58.935 58.200 -0.190 0.000 0.949 124 S CB -0.437 62.781 63.200 0.031 0.000 0.766 124 S HN 0.415 nan 8.310 nan 0.000 0.517 125 A N 1.401 124.193 122.820 -0.047 0.000 1.929 125 A HA 0.193 4.510 4.320 -0.004 0.000 0.216 125 A C 2.089 179.787 177.584 0.191 0.000 1.176 125 A CA 1.116 53.193 52.037 0.066 0.000 0.628 125 A CB -0.647 18.376 19.000 0.038 0.000 0.816 125 A HN 0.538 nan 8.150 nan 0.000 0.444 126 I N 0.576 121.255 120.570 0.181 0.000 2.353 126 I HA -0.145 4.023 4.170 -0.004 0.000 0.248 126 I C 2.613 178.670 176.117 -0.101 0.000 1.119 126 I CA 2.245 63.633 61.300 0.147 0.000 1.417 126 I CB -0.439 37.693 38.000 0.221 0.000 1.078 126 I HN 0.480 nan 8.210 nan 0.000 0.421 127 T N -1.220 113.131 114.554 -0.338 0.000 2.821 127 T HA -0.084 4.264 4.350 -0.004 0.000 0.267 127 T C 2.049 176.439 174.700 -0.518 0.000 1.046 127 T CA 1.039 62.766 62.100 -0.622 0.000 1.139 127 T CB -1.006 67.363 68.868 -0.832 0.000 0.871 127 T HN 0.287 nan 8.240 nan 0.000 0.454 128 A N 0.617 123.324 122.820 -0.189 0.000 1.883 128 A HA -0.060 4.258 4.320 -0.004 0.000 0.217 128 A C 2.201 179.780 177.584 -0.008 0.000 1.186 128 A CA 1.771 53.790 52.037 -0.029 0.000 0.624 128 A CB -1.397 17.630 19.000 0.046 0.000 0.822 128 A HN 0.624 nan 8.150 nan 0.000 0.444 129 Y N 0.302 120.561 120.300 -0.069 0.000 2.145 129 Y HA -0.199 4.348 4.550 -0.004 0.000 0.286 129 Y C 2.109 177.939 175.900 -0.116 0.000 1.145 129 Y CA 1.880 59.945 58.100 -0.058 0.000 1.148 129 Y CB -0.286 38.148 38.460 -0.043 0.000 0.981 129 Y HN 0.279 nan 8.280 nan 0.000 0.507 130 I N -0.534 119.980 120.570 -0.093 0.000 2.127 130 I HA -0.431 3.736 4.170 -0.004 0.000 0.241 130 I C 2.267 178.288 176.117 -0.161 0.000 1.075 130 I CA 2.128 63.321 61.300 -0.178 0.000 1.334 130 I CB -0.669 37.203 38.000 -0.213 0.000 1.040 130 I HN 0.339 nan 8.210 nan 0.000 0.405 131 H N -0.153 118.841 119.070 -0.128 0.000 2.387 131 H HA -0.161 4.393 4.556 -0.004 0.000 0.299 131 H C 2.528 177.773 175.328 -0.138 0.000 1.099 131 H CA 1.368 57.346 56.048 -0.117 0.000 1.315 131 H CB -0.083 29.628 29.762 -0.084 0.000 1.380 131 H HN 0.410 nan 8.280 nan 0.000 0.513 132 S N 0.730 116.394 115.700 -0.059 0.000 2.419 132 S HA -0.104 4.364 4.470 -0.004 0.000 0.233 132 S C 1.602 176.089 174.600 -0.189 0.000 1.016 132 S CA 0.915 59.035 58.200 -0.134 0.000 0.974 132 S CB 0.058 63.144 63.200 -0.190 0.000 0.786 132 S HN 0.206 nan 8.310 nan 0.000 0.492 133 K N 0.976 121.226 120.400 -0.251 0.000 2.437 133 K HA 0.311 4.629 4.320 -0.004 0.000 0.198 133 K C 1.242 177.774 176.600 -0.112 0.000 1.024 133 K CA 0.509 56.669 56.287 -0.211 0.000 1.148 133 K CB -0.266 32.065 32.500 -0.282 0.000 0.860 133 K HN 0.612 nan 8.250 nan 0.000 0.515 134 G N 1.039 109.791 108.800 -0.080 0.000 2.141 134 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.231 134 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.231 134 G C 0.007 174.880 174.900 -0.044 0.000 0.984 134 G CA 0.013 45.086 45.100 -0.046 0.000 0.660 134 G HN 0.232 nan 8.290 nan 0.000 0.525 135 L N -1.108 120.080 121.223 -0.059 0.000 2.271 135 L HA 0.733 5.071 4.340 -0.004 0.000 0.265 135 L C 0.499 177.362 176.870 -0.012 0.000 1.013 135 L CA -1.293 53.490 54.840 -0.094 0.000 0.820 135 L CB 1.434 43.357 42.059 -0.225 0.000 1.352 135 L HN -0.047 nan 8.230 nan 0.000 0.443 136 K N 0.294 120.635 120.400 -0.099 0.000 2.156 136 K HA 0.764 5.081 4.320 -0.004 0.000 0.250 136 K C -0.966 175.689 176.600 0.093 0.000 0.955 136 K CA -0.674 55.619 56.287 0.010 0.000 0.855 136 K CB 2.092 34.443 32.500 -0.249 0.000 1.101 136 K HN 0.630 nan 8.250 nan 0.000 0.434 137 A N 0.992 123.940 122.820 0.212 0.000 2.330 137 A HA 0.728 5.046 4.320 -0.004 0.000 0.327 137 A C -0.332 177.553 177.584 0.501 0.000 1.155 137 A CA -0.568 51.591 52.037 0.204 0.000 0.803 137 A CB 1.357 20.276 19.000 -0.135 0.000 1.208 137 A HN 0.743 nan 8.150 nan 0.000 0.477 138 G N 0.316 109.360 108.800 0.406 0.000 2.481 138 G HA2 0.619 4.576 3.960 -0.004 0.000 0.315 138 G HA3 0.619 4.576 3.960 -0.004 0.000 0.315 138 G C -1.150 173.723 174.900 -0.044 0.000 1.231 138 G CA -0.300 44.982 45.100 0.304 0.000 0.968 138 G HN 0.733 nan 8.290 nan 0.000 0.482 139 I N -0.440 119.909 120.570 -0.368 0.000 3.322 139 I HA 0.838 5.006 4.170 -0.004 0.000 0.313 139 I C -1.809 174.102 176.117 -0.343 0.000 1.129 139 I CA -1.721 59.031 61.300 -0.913 0.000 0.963 139 I CB 2.421 39.098 38.000 -2.204 0.000 1.273 139 I HN 0.524 nan 8.210 nan 0.000 0.473 140 Y N 1.530 121.605 120.300 -0.374 0.000 2.441 140 Y HA 0.640 5.187 4.550 -0.004 0.000 0.334 140 Y C -0.851 175.244 175.900 0.325 0.000 1.061 140 Y CA -0.116 58.027 58.100 0.072 0.000 1.032 140 Y CB 1.564 40.151 38.460 0.212 0.000 1.266 140 Y HN 0.735 nan 8.280 nan 0.000 0.441 141 T N 3.520 117.866 114.554 -0.347 0.000 2.647 141 T HA 0.331 4.679 4.350 -0.004 0.000 0.295 141 T C -2.250 172.290 174.700 -0.267 0.000 1.126 141 T CA -0.607 61.447 62.100 -0.076 0.000 1.040 141 T CB 1.613 70.710 68.868 0.382 0.000 1.472 141 T HN 0.741 nan 8.240 nan 0.000 0.500 142 D N -0.215 120.209 120.400 0.040 0.000 2.342 142 D HA 0.589 5.227 4.640 -0.004 0.000 0.243 142 D C 0.879 177.266 176.300 0.145 0.000 1.019 142 D CA -0.216 53.826 54.000 0.070 0.000 0.864 142 D CB 2.252 43.123 40.800 0.118 0.000 1.315 142 D HN 0.631 nan 8.370 nan 0.000 0.468 143 A N 2.617 125.501 122.820 0.106 0.000 1.972 143 A HA 0.098 4.415 4.320 -0.004 0.000 0.219 143 A C 1.201 178.869 177.584 0.141 0.000 1.169 143 A CA 1.561 53.645 52.037 0.079 0.000 0.635 143 A CB -0.408 18.574 19.000 -0.031 0.000 0.810 143 A HN 0.523 nan 8.150 nan 0.000 0.446 144 G N -1.670 107.152 108.800 0.036 0.000 2.531 144 G HA2 0.396 4.354 3.960 -0.004 0.000 0.281 144 G HA3 0.396 4.354 3.960 -0.004 0.000 0.281 144 G C 0.589 175.522 174.900 0.056 0.000 1.382 144 G CA -0.222 44.876 45.100 -0.003 0.000 1.045 144 G HN 0.223 nan 8.290 nan 0.000 0.533 145 K N -0.572 119.839 120.400 0.018 0.000 2.296 145 K HA 0.063 4.381 4.320 -0.004 0.000 0.200 145 K C -0.393 176.180 176.600 -0.044 0.000 1.048 145 K CA 0.875 57.161 56.287 -0.002 0.000 0.966 145 K CB 0.059 32.535 32.500 -0.041 0.000 0.754 145 K HN 0.468 nan 8.250 nan 0.000 0.466 146 D N -1.156 119.239 120.400 -0.009 0.000 2.732 146 D HA 0.317 4.955 4.640 -0.004 0.000 0.229 146 D C -0.479 175.906 176.300 0.141 0.000 1.152 146 D CA -0.615 53.325 54.000 -0.099 0.000 0.854 146 D CB 1.961 42.493 40.800 -0.446 0.000 1.590 146 D HN 0.045 nan 8.370 nan 0.000 0.468 147 G N -0.672 108.184 108.800 0.093 0.000 2.613 147 G HA2 0.308 4.266 3.960 -0.004 0.000 0.303 147 G HA3 0.308 4.266 3.960 -0.004 0.000 0.303 147 G C 0.791 175.916 174.900 0.376 0.000 1.312 147 G CA -0.580 44.656 45.100 0.226 0.000 1.036 147 G HN 0.725 nan 8.290 nan 0.000 0.513 148 c N -0.362 118.492 118.600 0.422 0.000 2.419 148 c HA 0.040 4.608 4.570 -0.004 0.000 0.281 148 c C 2.964 177.259 174.090 0.342 0.000 1.336 148 c CA 0.840 57.454 56.329 0.474 0.000 1.770 148 c CB -1.063 41.698 42.510 0.417 0.000 1.929 148 c HN 0.852 nan 8.230 nan 0.000 0.509 149 G N -1.383 107.569 108.800 0.254 0.000 2.498 149 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.219 149 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.219 149 G C 1.265 176.223 174.900 0.096 0.000 1.119 149 G CA 0.831 46.028 45.100 0.160 0.000 0.766 149 G HN 0.631 nan 8.290 nan 0.000 0.552 150 Y N -0.479 119.778 120.300 -0.071 0.000 2.266 150 Y HA 0.209 4.756 4.550 -0.004 0.000 0.294 150 Y C 2.337 178.077 175.900 -0.267 0.000 1.127 150 Y CA 0.566 58.522 58.100 -0.240 0.000 1.140 150 Y CB 0.046 38.242 38.460 -0.441 0.000 1.071 150 Y HN 0.140 nan 8.280 nan 0.000 0.525 151 Y N -1.270 118.941 120.300 -0.149 0.000 2.314 151 Y HA -0.056 4.491 4.550 -0.004 0.000 0.293 151 Y C 0.155 175.652 175.900 -0.671 0.000 1.129 151 Y CA 1.247 59.061 58.100 -0.477 0.000 1.201 151 Y CB -0.151 38.097 38.460 -0.354 0.000 0.999 151 Y HN 0.086 nan 8.280 nan 0.000 0.541 152 Y N -0.867 119.505 120.300 0.119 0.000 2.477 152 Y HA 0.377 4.925 4.550 -0.004 0.000 0.340 152 Y C -2.630 173.336 175.900 0.109 0.000 0.987 152 Y CA -3.525 54.639 58.100 0.106 0.000 1.127 152 Y CB 0.081 38.626 38.460 0.141 0.000 1.139 152 Y HN -0.137 nan 8.280 nan 0.000 0.637 153 P HA 0.063 nan 4.420 nan 0.000 0.261 153 P C -0.151 177.247 177.300 0.164 0.000 1.183 153 P CA 0.605 63.777 63.100 0.120 0.000 0.761 153 P CB 0.687 32.404 31.700 0.029 0.000 0.785 154 T N 2.476 117.137 114.554 0.177 0.000 3.209 154 T HA 0.507 4.854 4.350 -0.004 0.000 0.366 154 T C 0.807 175.499 174.700 -0.014 0.000 1.293 154 T CA 0.081 62.261 62.100 0.133 0.000 1.417 154 T CB 0.621 69.635 68.868 0.243 0.000 1.013 154 T HN 0.634 nan 8.240 nan 0.000 0.572 155 G N 2.561 111.368 108.800 0.011 0.000 2.195 155 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.224 155 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.224 155 G C 0.078 174.993 174.900 0.024 0.000 0.990 155 G CA -0.497 44.593 45.100 -0.016 0.000 0.639 155 G HN 0.636 nan 8.290 nan 0.000 0.514 156 R N 0.090 120.616 120.500 0.043 0.000 2.836 156 R HA 0.560 4.898 4.340 -0.004 0.000 0.269 156 R C -2.640 173.683 176.300 0.038 0.000 1.010 156 R CA -1.736 54.392 56.100 0.047 0.000 0.930 156 R CB 1.679 32.016 30.300 0.061 0.000 1.218 156 R HN 0.051 nan 8.270 nan 0.000 0.473 157 P HA 0.084 nan 4.420 nan 0.000 0.271 157 P C -0.936 176.367 177.300 0.005 0.000 1.233 157 P CA -0.323 62.784 63.100 0.012 0.000 0.789 157 P CB 0.422 32.128 31.700 0.010 0.000 0.951 158 A N 1.076 123.885 122.820 -0.018 0.000 2.531 158 A HA 0.394 4.712 4.320 -0.004 0.000 0.236 158 A C 0.428 178.023 177.584 0.019 0.000 1.062 158 A CA 0.437 52.458 52.037 -0.027 0.000 0.760 158 A CB -0.661 18.277 19.000 -0.103 0.000 0.995 158 A HN 0.542 nan 8.150 nan 0.000 0.501 159 A N 4.573 127.415 122.820 0.035 0.000 2.938 159 A HA 0.617 4.934 4.320 -0.004 0.000 0.344 159 A C -2.513 175.003 177.584 -0.113 0.000 1.142 159 A CA -1.593 50.404 52.037 -0.066 0.000 0.841 159 A CB 0.055 18.966 19.000 -0.148 0.000 1.083 159 A HN 0.638 nan 8.150 nan 0.000 0.479 160 P HA 0.202 nan 4.420 nan 0.000 0.266 160 P C 0.993 178.038 177.300 -0.425 0.000 1.195 160 P CA 1.774 64.622 63.100 -0.420 0.000 0.768 160 P CB 0.957 32.463 31.700 -0.323 0.000 0.838 161 G N 2.364 110.875 108.800 -0.481 0.000 2.175 161 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.244 161 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.244 161 G C 0.504 175.067 174.900 -0.561 0.000 0.982 161 G CA 0.289 45.157 45.100 -0.386 0.000 0.641 161 G HN 0.696 nan 8.290 nan 0.000 0.527 162 S N 0.100 115.384 115.700 -0.693 0.000 2.930 162 S HA 0.583 5.051 4.470 -0.004 0.000 0.257 162 S C 0.847 175.219 174.600 -0.380 0.000 1.208 162 S CA 0.602 58.163 58.200 -1.064 0.000 1.233 162 S CB 0.563 63.327 63.200 -0.726 0.000 0.900 162 S HN 1.664 nan 8.310 nan 0.000 0.472 163 G N -0.486 108.257 108.800 -0.095 0.000 2.680 163 G HA2 0.536 4.494 3.960 -0.004 0.000 0.290 163 G HA3 0.536 4.494 3.960 -0.004 0.000 0.290 163 G C -0.028 175.091 174.900 0.365 0.000 1.355 163 G CA -0.794 44.429 45.100 0.205 0.000 0.903 163 G HN 0.197 nan 8.290 nan 0.000 0.474 164 S N -0.882 115.036 115.700 0.363 0.000 2.540 164 S HA 0.123 4.591 4.470 -0.004 0.000 0.218 164 S C 0.772 175.508 174.600 0.227 0.000 0.977 164 S CA -0.255 58.167 58.200 0.370 0.000 0.918 164 S CB 0.046 63.499 63.200 0.422 0.000 0.806 164 S HN 0.667 nan 8.310 nan 0.000 0.496 165 E N 1.027 121.300 120.200 0.121 0.000 2.529 165 E HA 0.200 4.547 4.350 -0.004 0.000 0.259 165 E C 1.137 177.570 176.600 -0.278 0.000 0.966 165 E CA 0.831 57.080 56.400 -0.251 0.000 0.937 165 E CB -0.015 29.625 29.700 -0.099 0.000 0.923 165 E HN 0.379 nan 8.360 nan 0.000 0.468 166 G N 4.608 113.063 108.800 -0.576 0.000 2.179 166 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.260 166 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.260 166 G C 0.406 174.921 174.900 -0.642 0.000 0.977 166 G CA 0.408 45.203 45.100 -0.508 0.000 0.641 166 G HN 0.767 nan 8.290 nan 0.000 0.533 167 H N -1.450 117.456 119.070 -0.274 0.000 2.777 167 H HA 0.246 4.800 4.556 -0.004 0.000 0.244 167 H C 1.305 176.595 175.328 -0.064 0.000 1.185 167 H CA -0.275 55.688 56.048 -0.140 0.000 0.945 167 H CB 0.231 29.945 29.762 -0.080 0.000 1.994 167 H HN 0.330 nan 8.280 nan 0.000 0.638 168 Y N 1.629 121.924 120.300 -0.009 0.000 2.097 168 Y HA -0.203 4.345 4.550 -0.004 0.000 0.282 168 Y C 2.083 177.940 175.900 -0.072 0.000 1.152 168 Y CA 0.878 58.960 58.100 -0.030 0.000 1.136 168 Y CB -0.443 38.000 38.460 -0.028 0.000 0.975 168 Y HN 0.191 nan 8.280 nan 0.000 0.498 169 D N -0.292 120.160 120.400 0.087 0.000 2.097 169 D HA -0.196 4.441 4.640 -0.004 0.000 0.195 169 D C 2.205 178.465 176.300 -0.065 0.000 0.989 169 D CA 1.438 55.440 54.000 0.004 0.000 0.827 169 D CB -0.521 40.273 40.800 -0.010 0.000 0.966 169 D HN 0.449 nan 8.370 nan 0.000 0.456 170 Q N 0.352 120.111 119.800 -0.068 0.000 2.050 170 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 170 Q C 1.301 177.137 176.000 -0.273 0.000 0.980 170 Q CA 1.634 57.365 55.803 -0.119 0.000 0.840 170 Q CB 0.162 28.884 28.738 -0.027 0.000 0.898 170 Q HN 0.106 nan 8.270 nan 0.000 0.424 171 D N -0.225 119.985 120.400 -0.316 0.000 2.117 171 D HA -0.141 4.497 4.640 -0.004 0.000 0.198 171 D C 1.913 177.559 176.300 -1.089 0.000 0.982 171 D CA 1.032 54.587 54.000 -0.743 0.000 0.828 171 D CB -0.112 40.347 40.800 -0.568 0.000 0.967 171 D HN 0.292 nan 8.370 nan 0.000 0.464 172 M N 0.186 119.476 119.600 -0.516 0.000 2.159 172 M HA -0.073 4.405 4.480 -0.004 0.000 0.263 172 M C 2.191 178.370 176.300 -0.202 0.000 1.063 172 M CA 0.695 55.843 55.300 -0.253 0.000 1.110 172 M CB -0.950 31.631 32.600 -0.030 0.000 1.374 172 M HN 0.084 nan 8.290 nan 0.000 0.411 173 L N 0.592 121.683 121.223 -0.220 0.000 2.046 173 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 173 L C 2.488 179.211 176.870 -0.246 0.000 1.077 173 L CA 1.957 56.697 54.840 -0.166 0.000 0.747 173 L CB -0.990 40.985 42.059 -0.141 0.000 0.896 173 L HN 0.284 nan 8.230 nan 0.000 0.432 174 Q N -0.780 118.747 119.800 -0.455 0.000 2.096 174 Q HA -0.212 4.125 4.340 -0.004 0.000 0.204 174 Q C 1.993 177.666 176.000 -0.545 0.000 0.982 174 Q CA 2.146 57.534 55.803 -0.692 0.000 0.850 174 Q CB -0.474 27.680 28.738 -0.974 0.000 0.901 174 Q HN 0.501 nan 8.270 nan 0.000 0.422 175 F N -0.256 119.545 119.950 -0.248 0.000 2.095 175 F HA -0.128 4.397 4.527 -0.004 0.000 0.298 175 F C 2.738 178.692 175.800 0.256 0.000 1.104 175 F CA 1.301 59.374 58.000 0.121 0.000 1.232 175 F CB -1.490 37.550 39.000 0.067 0.000 0.987 175 F HN 0.113 nan 8.300 nan 0.000 0.475 176 S N -0.637 115.234 115.700 0.285 0.000 2.368 176 S HA -0.176 4.291 4.470 -0.004 0.000 0.225 176 S C 2.147 176.843 174.600 0.160 0.000 1.030 176 S CA 1.961 60.290 58.200 0.214 0.000 0.999 176 S CB -0.516 62.758 63.200 0.123 0.000 0.844 176 S HN 0.423 nan 8.310 nan 0.000 0.459 177 T N 0.717 115.307 114.554 0.060 0.000 2.746 177 T HA -0.104 4.244 4.350 -0.004 0.000 0.267 177 T C 1.223 176.020 174.700 0.160 0.000 1.039 177 T CA 1.170 63.293 62.100 0.039 0.000 1.142 177 T CB -0.354 68.465 68.868 -0.081 0.000 0.866 177 T HN 0.526 nan 8.240 nan 0.000 0.444 178 W N 0.904 122.267 121.300 0.105 0.000 2.468 178 W HA 0.224 4.882 4.660 -0.004 0.000 0.262 178 W C 1.967 178.430 176.519 -0.094 0.000 1.241 178 W CA 0.878 58.245 57.345 0.037 0.000 1.232 178 W CB -1.051 28.486 29.460 0.129 0.000 1.124 178 W HN 0.524 nan 8.180 nan 0.000 0.597 179 G N -2.121 106.800 108.800 0.203 0.000 2.168 179 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.197 179 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.197 179 G C -0.093 174.863 174.900 0.094 0.000 0.997 179 G CA -0.735 44.448 45.100 0.140 0.000 0.658 179 G HN 0.002 nan 8.290 nan 0.000 0.513 180 F N 1.672 121.770 119.950 0.247 0.000 2.471 180 F HA 0.384 4.908 4.527 -0.004 0.000 0.353 180 F C 1.310 177.260 175.800 0.249 0.000 1.113 180 F CA 0.176 58.299 58.000 0.205 0.000 1.262 180 F CB 0.791 39.872 39.000 0.134 0.000 1.146 180 F HN 0.002 nan 8.300 nan 0.000 0.578 181 D N 1.825 122.527 120.400 0.504 0.000 2.407 181 D HA 0.041 4.679 4.640 -0.004 0.000 0.208 181 D C -0.533 176.072 176.300 0.508 0.000 1.083 181 D CA 0.659 54.931 54.000 0.453 0.000 0.844 181 D CB 0.596 41.669 40.800 0.454 0.000 0.967 181 D HN 0.257 nan 8.370 nan 0.000 0.506 182 F N 1.079 121.193 119.950 0.273 0.000 2.615 182 F HA 0.405 4.930 4.527 -0.004 0.000 0.312 182 F C -1.934 173.877 175.800 0.019 0.000 1.119 182 F CA -1.041 57.015 58.000 0.093 0.000 0.979 182 F CB 1.785 40.764 39.000 -0.035 0.000 1.266 182 F HN -0.328 nan 8.300 nan 0.000 0.444 183 V N 6.496 126.293 119.914 -0.196 0.000 2.623 183 V HA 0.494 4.612 4.120 -0.004 0.000 0.304 183 V C -1.511 174.464 176.094 -0.199 0.000 1.054 183 V CA -0.621 61.612 62.300 -0.111 0.000 0.882 183 V CB 1.858 33.656 31.823 -0.043 0.000 1.002 183 V HN 0.852 nan 8.190 nan 0.000 0.424 184 K N 5.436 125.860 120.400 0.041 0.000 2.240 184 K HA 0.708 5.025 4.320 -0.004 0.000 0.271 184 K C -1.479 175.152 176.600 0.052 0.000 1.018 184 K CA -0.508 55.851 56.287 0.120 0.000 0.874 184 K CB 1.646 34.376 32.500 0.383 0.000 1.098 184 K HN 0.560 nan 8.250 nan 0.000 0.458 185 V N 4.646 124.596 119.914 0.061 0.000 2.313 185 V HA 0.140 4.258 4.120 -0.004 0.000 0.278 185 V C 0.004 176.209 176.094 0.186 0.000 1.017 185 V CA -0.881 61.471 62.300 0.087 0.000 0.823 185 V CB 1.047 32.970 31.823 0.167 0.000 1.010 185 V HN 0.854 nan 8.190 nan 0.000 0.443 186 D N 2.395 122.843 120.400 0.081 0.000 2.478 186 D HA 0.219 4.856 4.640 -0.004 0.000 0.269 186 D C -0.006 176.478 176.300 0.308 0.000 1.232 186 D CA -0.472 53.669 54.000 0.234 0.000 1.059 186 D CB 1.658 42.631 40.800 0.288 0.000 1.104 186 D HN 0.654 nan 8.370 nan 0.000 0.566 187 W N 1.038 122.320 121.300 -0.031 0.000 2.284 187 W HA 0.084 4.742 4.660 -0.004 0.000 0.334 187 W C 0.823 177.287 176.519 -0.092 0.000 0.917 187 W CA -0.348 56.836 57.345 -0.269 0.000 1.621 187 W CB 0.047 28.993 29.460 -0.856 0.000 1.129 187 W HN 0.312 nan 8.180 nan 0.000 0.528 188 c N 0.457 119.225 118.600 0.280 0.000 2.413 188 c HA -0.141 4.427 4.570 -0.004 0.000 0.276 188 c C 2.959 176.944 174.090 -0.174 0.000 1.248 188 c CA 2.255 58.772 56.329 0.314 0.000 1.742 188 c CB -1.588 41.263 42.510 0.568 0.000 2.017 188 c HN 0.573 nan 8.230 nan 0.000 0.481 189 G N 0.036 108.788 108.800 -0.079 0.000 2.403 189 G HA2 0.079 4.037 3.960 -0.004 0.000 0.216 189 G HA3 0.079 4.037 3.960 -0.004 0.000 0.216 189 G C 1.786 176.416 174.900 -0.449 0.000 1.154 189 G CA 1.058 46.081 45.100 -0.128 0.000 0.784 189 G HN 0.568 nan 8.290 nan 0.000 0.538 190 G N 0.720 109.006 108.800 -0.857 0.000 2.421 190 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.216 190 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.216 190 G C 1.469 175.574 174.900 -1.325 0.000 1.171 190 G CA 1.387 45.529 45.100 -1.597 0.000 0.775 190 G HN 0.436 nan 8.290 nan 0.000 0.543 191 D N 0.661 120.308 120.400 -1.256 0.000 2.097 191 D HA 0.016 4.654 4.640 -0.004 0.000 0.195 191 D C 2.723 178.867 176.300 -0.261 0.000 0.989 191 D CA 1.493 55.231 54.000 -0.436 0.000 0.827 191 D CB -0.354 40.430 40.800 -0.027 0.000 0.966 191 D HN 0.232 nan 8.370 nan 0.000 0.456 192 A N 0.138 122.731 122.820 -0.379 0.000 1.933 192 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 192 A C 1.962 179.444 177.584 -0.170 0.000 1.175 192 A CA 1.431 53.278 52.037 -0.316 0.000 0.628 192 A CB -0.477 18.151 19.000 -0.620 0.000 0.814 192 A HN 0.332 nan 8.150 nan 0.000 0.444 193 E N -1.326 118.752 120.200 -0.204 0.000 2.479 193 E HA 0.274 4.621 4.350 -0.004 0.000 0.193 193 E C 0.929 177.461 176.600 -0.114 0.000 1.049 193 E CA 0.175 56.495 56.400 -0.133 0.000 0.870 193 E CB -0.059 29.554 29.700 -0.145 0.000 0.944 193 E HN 0.684 nan 8.360 nan 0.000 0.492 194 G N 2.066 110.795 108.800 -0.120 0.000 2.273 194 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.280 194 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.280 194 G C 0.169 175.052 174.900 -0.029 0.000 1.047 194 G CA 0.049 45.121 45.100 -0.046 0.000 0.869 194 G HN 0.170 nan 8.290 nan 0.000 0.502 195 L N -0.446 120.722 121.223 -0.093 0.000 2.452 195 L HA 0.305 4.643 4.340 -0.004 0.000 0.267 195 L C 0.810 177.791 176.870 0.183 0.000 1.188 195 L CA -0.370 54.465 54.840 -0.008 0.000 0.821 195 L CB 0.522 42.518 42.059 -0.104 0.000 1.102 195 L HN 0.287 nan 8.230 nan 0.000 0.470 196 D N 0.680 121.143 120.400 0.105 0.000 2.317 196 D HA 0.287 4.925 4.640 -0.004 0.000 0.252 196 D C 0.649 176.945 176.300 -0.007 0.000 1.174 196 D CA 0.106 54.128 54.000 0.036 0.000 0.866 196 D CB 1.695 42.454 40.800 -0.067 0.000 1.127 196 D HN 0.565 nan 8.370 nan 0.000 0.467 197 A N 4.030 126.758 122.820 -0.154 0.000 1.872 197 A HA 0.039 4.357 4.320 -0.004 0.000 0.214 197 A C 2.149 179.176 177.584 -0.929 0.000 1.187 197 A CA 1.449 53.167 52.037 -0.533 0.000 0.614 197 A CB -0.890 17.701 19.000 -0.683 0.000 0.826 197 A HN 0.682 nan 8.150 nan 0.000 0.442 198 A N -0.047 121.912 122.820 -1.435 0.000 1.883 198 A HA -0.150 4.167 4.320 -0.004 0.000 0.217 198 A C 2.453 179.602 177.584 -0.725 0.000 1.186 198 A CA 2.772 53.783 52.037 -1.709 0.000 0.624 198 A CB -1.436 16.672 19.000 -1.487 0.000 0.822 198 A HN 0.724 nan 8.150 nan 0.000 0.444 199 T N -3.476 110.802 114.554 -0.460 0.000 2.857 199 T HA -0.092 4.255 4.350 -0.004 0.000 0.266 199 T C 1.829 176.418 174.700 -0.185 0.000 1.048 199 T CA 1.839 63.788 62.100 -0.251 0.000 1.139 199 T CB -0.948 67.819 68.868 -0.168 0.000 0.874 199 T HN 0.325 nan 8.240 nan 0.000 0.455 200 T N 1.066 115.507 114.554 -0.187 0.000 2.708 200 T HA -0.047 4.301 4.350 -0.004 0.000 0.266 200 T C 1.545 176.077 174.700 -0.280 0.000 1.037 200 T CA 1.396 63.404 62.100 -0.153 0.000 1.146 200 T CB -0.595 68.236 68.868 -0.062 0.000 0.865 200 T HN 0.456 nan 8.240 nan 0.000 0.435 201 Y N 1.276 121.437 120.300 -0.232 0.000 2.373 201 Y HA 0.034 4.582 4.550 -0.004 0.000 0.293 201 Y C 2.406 178.212 175.900 -0.156 0.000 1.129 201 Y CA 0.657 58.644 58.100 -0.189 0.000 1.226 201 Y CB -0.239 38.155 38.460 -0.110 0.000 1.000 201 Y HN 0.029 nan 8.280 nan 0.000 0.549 202 K N 0.119 120.483 120.400 -0.059 0.000 2.026 202 K HA -0.162 4.155 4.320 -0.004 0.000 0.208 202 K C 2.473 179.043 176.600 -0.049 0.000 1.048 202 K CA 1.747 58.002 56.287 -0.055 0.000 0.929 202 K CB -0.734 31.713 32.500 -0.090 0.000 0.713 202 K HN 0.086 nan 8.250 nan 0.000 0.439 203 S N -0.306 115.357 115.700 -0.062 0.000 2.370 203 S HA -0.083 4.384 4.470 -0.004 0.000 0.226 203 S C 1.927 176.471 174.600 -0.093 0.000 1.033 203 S CA 1.487 59.676 58.200 -0.019 0.000 1.011 203 S CB -0.332 62.920 63.200 0.087 0.000 0.852 203 S HN 0.384 nan 8.310 nan 0.000 0.457 204 I N 0.649 121.054 120.570 -0.274 0.000 2.252 204 I HA -0.118 4.050 4.170 -0.004 0.000 0.245 204 I C 2.737 178.778 176.117 -0.126 0.000 1.102 204 I CA 1.251 62.317 61.300 -0.389 0.000 1.385 204 I CB -0.496 37.231 38.000 -0.455 0.000 1.064 204 I HN 0.342 nan 8.210 nan 0.000 0.414 205 S N 0.683 116.357 115.700 -0.043 0.000 2.370 205 S HA -0.246 4.221 4.470 -0.004 0.000 0.226 205 S C 1.729 176.329 174.600 0.001 0.000 1.033 205 S CA 2.009 60.210 58.200 0.001 0.000 1.011 205 S CB -0.336 62.876 63.200 0.020 0.000 0.852 205 S HN 0.369 nan 8.310 nan 0.000 0.457 206 D N 1.355 121.752 120.400 -0.005 0.000 2.104 206 D HA -0.040 4.598 4.640 -0.004 0.000 0.194 206 D C 2.242 178.550 176.300 0.013 0.000 0.994 206 D CA 1.427 55.431 54.000 0.007 0.000 0.830 206 D CB -0.739 40.066 40.800 0.007 0.000 0.959 206 D HN 0.510 nan 8.370 nan 0.000 0.452 207 A N 0.523 123.350 122.820 0.012 0.000 1.933 207 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 207 A C 2.539 180.134 177.584 0.018 0.000 1.175 207 A CA 1.111 53.163 52.037 0.025 0.000 0.628 207 A CB -0.724 18.313 19.000 0.061 0.000 0.814 207 A HN 0.142 nan 8.150 nan 0.000 0.444 208 V N -0.035 119.888 119.914 0.014 0.000 2.287 208 V HA -0.218 3.900 4.120 -0.004 0.000 0.248 208 V C 2.834 178.950 176.094 0.036 0.000 1.053 208 V CA 2.102 64.421 62.300 0.032 0.000 1.027 208 V CB -1.439 30.400 31.823 0.027 0.000 0.646 208 V HN 0.613 nan 8.190 nan 0.000 0.447 209 G N -0.514 108.305 108.800 0.031 0.000 2.440 209 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.218 209 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.218 209 G C 1.743 176.661 174.900 0.030 0.000 1.154 209 G CA 0.715 45.836 45.100 0.035 0.000 0.767 209 G HN 0.428 nan 8.290 nan 0.000 0.552 210 R N 0.406 120.919 120.500 0.022 0.000 2.096 210 R HA 0.037 4.375 4.340 -0.004 0.000 0.235 210 R C 3.023 179.331 176.300 0.012 0.000 1.127 210 R CA 1.039 57.148 56.100 0.015 0.000 0.968 210 R CB -0.328 29.978 30.300 0.009 0.000 0.861 210 R HN 0.368 nan 8.270 nan 0.000 0.440 211 A N 1.321 124.149 122.820 0.014 0.000 1.877 211 A HA -0.105 4.213 4.320 -0.004 0.000 0.216 211 A C 2.387 179.990 177.584 0.032 0.000 1.186 211 A CA 1.662 53.707 52.037 0.013 0.000 0.620 211 A CB -0.681 18.328 19.000 0.015 0.000 0.822 211 A HN 0.380 nan 8.150 nan 0.000 0.443 212 A N -0.227 122.621 122.820 0.047 0.000 1.933 212 A HA 0.146 4.464 4.320 -0.004 0.000 0.218 212 A C 2.454 180.063 177.584 0.042 0.000 1.175 212 A CA 2.117 54.188 52.037 0.055 0.000 0.628 212 A CB -0.924 18.114 19.000 0.064 0.000 0.814 212 A HN 1.084 nan 8.150 nan 0.000 0.444 213 A N -1.271 121.569 122.820 0.033 0.000 2.015 213 A HA -0.007 4.311 4.320 -0.004 0.000 0.219 213 A C 2.244 179.840 177.584 0.020 0.000 1.163 213 A CA 2.064 54.117 52.037 0.026 0.000 0.646 213 A CB -0.952 18.062 19.000 0.024 0.000 0.806 213 A HN 0.424 nan 8.150 nan 0.000 0.448 214 T N -0.073 114.490 114.554 0.015 0.000 2.812 214 T HA -0.104 4.244 4.350 -0.004 0.000 0.264 214 T C 2.157 176.865 174.700 0.013 0.000 1.042 214 T CA 2.081 64.186 62.100 0.008 0.000 1.140 214 T CB -0.424 68.442 68.868 -0.003 0.000 0.870 214 T HN 0.788 nan 8.240 nan 0.000 0.445 215 T N -1.384 113.183 114.554 0.021 0.000 3.044 215 T HA 0.359 4.707 4.350 -0.004 0.000 0.255 215 T C 1.892 176.609 174.700 0.029 0.000 1.073 215 T CA 0.921 63.037 62.100 0.026 0.000 1.125 215 T CB -0.216 68.676 68.868 0.039 0.000 0.908 215 T HN 0.522 nan 8.240 nan 0.000 0.480 216 G N 1.720 110.538 108.800 0.032 0.000 2.148 216 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.254 216 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.254 216 G C 0.075 174.997 174.900 0.036 0.000 0.981 216 G CA 0.182 45.301 45.100 0.031 0.000 0.670 216 G HN 0.865 nan 8.290 nan 0.000 0.528 217 R N 0.764 121.294 120.500 0.050 0.000 2.295 217 R HA 0.545 4.882 4.340 -0.004 0.000 0.324 217 R C -2.459 173.893 176.300 0.086 0.000 0.968 217 R CA -2.004 54.134 56.100 0.063 0.000 0.837 217 R CB 1.305 31.652 30.300 0.078 0.000 1.133 217 R HN 0.033 nan 8.270 nan 0.000 0.450 218 P HA -0.043 nan 4.420 nan 0.000 0.267 218 P C -1.299 176.084 177.300 0.139 0.000 1.200 218 P CA -0.217 62.946 63.100 0.105 0.000 0.772 218 P CB 0.515 32.281 31.700 0.108 0.000 0.855 219 L N 2.937 124.234 121.223 0.123 0.000 2.372 219 L HA 0.372 4.710 4.340 -0.004 0.000 0.273 219 L C -0.609 176.301 176.870 0.067 0.000 0.989 219 L CA 0.003 54.920 54.840 0.129 0.000 0.841 219 L CB 1.148 43.281 42.059 0.124 0.000 1.225 219 L HN 0.199 nan 8.230 nan 0.000 0.414 220 T N 5.767 120.345 114.554 0.039 0.000 2.749 220 T HA 0.411 4.759 4.350 -0.004 0.000 0.295 220 T C -0.449 174.029 174.700 -0.371 0.000 0.936 220 T CA -0.027 62.004 62.100 -0.114 0.000 1.060 220 T CB 0.580 69.398 68.868 -0.083 0.000 0.904 220 T HN 0.455 nan 8.240 nan 0.000 0.500 221 L N 4.242 125.309 121.223 -0.261 0.000 2.275 221 L HA 0.572 4.909 4.340 -0.004 0.000 0.288 221 L C 0.191 176.855 176.870 -0.343 0.000 1.046 221 L CA -0.061 54.613 54.840 -0.276 0.000 0.805 221 L CB 1.353 43.358 42.059 -0.090 0.000 1.193 221 L HN 0.554 nan 8.230 nan 0.000 0.426 222 S N 6.322 121.751 115.700 -0.451 0.000 2.422 222 S HA 0.550 5.018 4.470 -0.004 0.000 0.308 222 S C -0.176 174.353 174.600 -0.118 0.000 1.097 222 S CA -0.698 57.353 58.200 -0.249 0.000 1.099 222 S CB 0.092 63.186 63.200 -0.177 0.000 0.976 222 S HN 0.577 nan 8.310 nan 0.000 0.471 223 I N 4.380 124.874 120.570 -0.127 0.000 2.416 223 I HA 0.239 4.407 4.170 -0.004 0.000 0.288 223 I C 0.080 176.073 176.117 -0.207 0.000 1.051 223 I CA -0.340 60.790 61.300 -0.282 0.000 1.375 223 I CB 0.906 38.601 38.000 -0.508 0.000 1.407 223 I HN 0.671 nan 8.210 nan 0.000 0.516 224 C N 8.176 127.393 119.300 -0.139 0.000 2.621 224 C HA 0.354 4.811 4.460 -0.004 0.000 0.272 224 C C 0.732 175.594 174.990 -0.214 0.000 1.119 224 C CA -0.516 58.487 59.018 -0.025 0.000 1.593 224 C CB -1.105 26.737 27.740 0.170 0.000 1.749 224 C HN 0.886 nan 8.230 nan 0.000 0.420 225 N N 2.160 120.578 118.700 -0.469 0.000 2.241 225 N HA 0.066 4.804 4.740 -0.004 0.000 0.238 225 N C 0.294 175.339 175.510 -0.775 0.000 1.244 225 N CA -0.164 52.301 53.050 -0.976 0.000 0.880 225 N CB 0.069 37.938 38.487 -1.029 0.000 1.179 225 N HN 0.807 nan 8.380 nan 0.000 0.513 226 W N 0.070 121.303 121.300 -0.111 0.000 3.456 226 W HA -0.175 4.482 4.660 -0.004 0.000 0.314 226 W C 1.044 177.617 176.519 0.090 0.000 1.192 226 W CA 0.347 57.650 57.345 -0.070 0.000 0.654 226 W CB -2.468 26.834 29.460 -0.263 0.000 2.251 226 W HN 0.508 nan 8.180 nan 0.000 1.360 227 G N -1.785 107.130 108.800 0.193 0.000 2.184 227 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.264 227 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.264 227 G C 0.055 175.048 174.900 0.156 0.000 0.975 227 G CA 0.433 45.654 45.100 0.201 0.000 0.642 227 G HN 0.280 nan 8.290 nan 0.000 0.536 228 Y N 0.549 120.814 120.300 -0.059 0.000 2.411 228 Y HA 0.397 4.945 4.550 -0.004 0.000 0.333 228 Y C 1.742 177.548 175.900 -0.158 0.000 1.186 228 Y CA 0.215 58.297 58.100 -0.030 0.000 1.381 228 Y CB 0.446 38.957 38.460 0.085 0.000 1.273 228 Y HN 0.518 nan 8.280 nan 0.000 0.546 229 Q N 1.092 120.892 119.800 0.001 0.000 2.481 229 Q HA -0.346 3.992 4.340 -0.004 0.000 0.272 229 Q C -0.621 175.259 176.000 -0.199 0.000 1.157 229 Q CA 0.676 56.456 55.803 -0.039 0.000 0.935 229 Q CB -1.457 27.308 28.738 0.044 0.000 1.338 229 Q HN 0.812 nan 8.270 nan 0.000 0.494 230 N N -1.802 116.517 118.700 -0.635 0.000 2.641 230 N HA -0.161 4.576 4.740 -0.004 0.000 0.267 230 N C -1.908 172.547 175.510 -1.759 0.000 1.087 230 N CA 1.139 53.251 53.050 -1.563 0.000 0.731 230 N CB -0.610 37.251 38.487 -1.044 0.000 0.886 230 N HN 0.351 nan 8.380 nan 0.000 0.547 231 P HA -0.152 nan 4.420 nan 0.000 0.222 231 P C 1.460 177.549 177.300 -2.019 0.000 1.147 231 P CA 1.249 63.024 63.100 -2.208 0.000 0.790 231 P CB -0.233 30.583 31.700 -1.473 0.000 0.780 232 W N 0.828 121.422 121.300 -1.176 0.000 2.341 232 W HA -0.108 4.550 4.660 -0.003 0.000 0.283 232 W C 1.441 177.459 176.519 -0.834 0.000 1.215 232 W CA 0.693 57.458 57.345 -0.966 0.000 1.211 232 W CB -2.357 26.659 29.460 -0.742 0.000 1.131 232 W HN -0.131 nan 8.180 nan 0.000 0.552 233 N N 0.214 118.377 118.700 -0.895 0.000 2.244 233 N HA -0.130 4.608 4.740 -0.004 0.000 0.183 233 N C 1.464 176.714 175.510 -0.433 0.000 1.016 233 N CA 1.998 54.740 53.050 -0.513 0.000 0.866 233 N CB -0.818 37.446 38.487 -0.371 0.000 0.980 233 N HN 0.745 nan 8.380 nan 0.000 0.430 234 W N -2.105 118.846 121.300 -0.582 0.000 2.413 234 W HA 0.545 5.203 4.660 -0.003 0.000 0.288 234 W C 1.071 177.233 176.519 -0.595 0.000 0.958 234 W CA 0.051 57.098 57.345 -0.498 0.000 1.333 234 W CB -0.282 28.941 29.460 -0.397 0.000 1.002 234 W HN -0.100 nan 8.180 nan 0.000 0.562 235 A N 2.154 124.329 122.820 -1.075 0.000 1.968 235 A HA 0.348 4.666 4.320 -0.004 0.000 0.217 235 A C 1.535 178.622 177.584 -0.828 0.000 1.169 235 A CA 1.139 52.598 52.037 -0.962 0.000 0.638 235 A CB -1.093 17.026 19.000 -1.468 0.000 0.812 235 A HN 0.194 nan 8.150 nan 0.000 0.446 236 A N -1.048 121.100 122.820 -1.120 0.000 2.566 236 A HA 0.419 4.736 4.320 -0.004 0.000 0.245 236 A C 1.683 178.716 177.584 -0.918 0.000 1.056 236 A CA 0.820 52.275 52.037 -0.969 0.000 0.757 236 A CB -0.753 17.798 19.000 -0.749 0.000 0.979 236 A HN 2.066 nan 8.150 nan 0.000 0.508 237 G N 1.467 109.470 108.800 -1.328 0.000 2.317 237 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.227 237 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.227 237 G C 0.960 175.735 174.900 -0.208 0.000 1.042 237 G CA 0.730 45.491 45.100 -0.566 0.000 0.623 237 G HN 0.734 nan 8.290 nan 0.000 0.509 238 Q N 0.164 119.846 119.800 -0.197 0.000 2.163 238 Q HA 0.558 4.895 4.340 -0.004 0.000 0.198 238 Q C 1.097 177.109 176.000 0.020 0.000 0.954 238 Q CA 1.235 57.009 55.803 -0.048 0.000 0.851 238 Q CB 0.410 29.146 28.738 -0.004 0.000 0.928 238 Q HN 1.193 nan 8.270 nan 0.000 0.459 239 A N 0.031 122.882 122.820 0.051 0.000 2.604 239 A HA 0.400 4.717 4.320 -0.004 0.000 0.295 239 A C -2.426 175.347 177.584 0.315 0.000 1.067 239 A CA -1.151 50.970 52.037 0.140 0.000 0.683 239 A CB 0.852 19.896 19.000 0.074 0.000 1.281 239 A HN -0.184 nan 8.150 nan 0.000 0.407 240 P HA 0.096 nan 4.420 nan 0.000 0.223 240 P C 0.071 177.470 177.300 0.164 0.000 1.151 240 P CA 0.971 64.237 63.100 0.278 0.000 0.787 240 P CB -0.302 31.489 31.700 0.152 0.000 0.788 241 L N -3.797 117.459 121.223 0.055 0.000 2.466 241 L HA 0.786 5.124 4.340 -0.004 0.000 0.258 241 L C -1.973 174.847 176.870 -0.083 0.000 0.973 241 L CA -1.376 53.342 54.840 -0.204 0.000 0.826 241 L CB 1.681 43.647 42.059 -0.156 0.000 1.372 241 L HN -0.115 nan 8.230 nan 0.000 0.409 242 W N 0.505 121.720 121.300 -0.142 0.000 3.097 242 W HA 0.691 5.349 4.660 -0.004 0.000 0.335 242 W C -0.865 175.556 176.519 -0.162 0.000 1.114 242 W CA -0.992 56.203 57.345 -0.250 0.000 1.231 242 W CB 0.853 30.053 29.460 -0.433 0.000 1.388 242 W HN 0.432 nan 8.180 nan 0.000 0.485 243 R N 2.077 122.568 120.500 -0.016 0.000 2.570 243 R HA 0.142 4.480 4.340 -0.004 0.000 0.277 243 R C 0.969 177.344 176.300 0.126 0.000 1.039 243 R CA 0.866 56.987 56.100 0.035 0.000 1.065 243 R CB 0.972 31.331 30.300 0.098 0.000 0.964 243 R HN 0.834 nan 8.270 nan 0.000 0.428 244 T N -2.670 111.979 114.554 0.159 0.000 3.023 244 T HA 0.094 4.441 4.350 -0.004 0.000 0.253 244 T C 0.758 175.648 174.700 0.317 0.000 1.038 244 T CA -0.027 62.259 62.100 0.309 0.000 0.962 244 T CB 0.216 69.229 68.868 0.242 0.000 1.018 244 T HN 0.562 nan 8.240 nan 0.000 0.521 245 S N 0.797 116.644 115.700 0.246 0.000 2.752 245 S HA 0.618 5.086 4.470 -0.004 0.000 0.284 245 S C -0.128 174.633 174.600 0.268 0.000 1.189 245 S CA -0.514 57.845 58.200 0.264 0.000 0.835 245 S CB 1.006 64.320 63.200 0.190 0.000 1.192 245 S HN 0.455 nan 8.310 nan 0.000 0.506 246 T N -0.455 114.245 114.554 0.243 0.000 2.698 246 T HA 0.383 4.730 4.350 -0.004 0.000 0.295 246 T C -0.503 174.259 174.700 0.104 0.000 1.007 246 T CA -0.294 61.893 62.100 0.145 0.000 0.980 246 T CB -0.593 68.373 68.868 0.162 0.000 1.036 246 T HN 0.577 nan 8.240 nan 0.000 0.526 247 D N 0.029 120.423 120.400 -0.010 0.000 2.414 247 D HA 0.125 4.763 4.640 -0.004 0.000 0.242 247 D C 1.166 177.429 176.300 -0.061 0.000 1.129 247 D CA -0.288 53.605 54.000 -0.178 0.000 0.885 247 D CB 0.556 40.943 40.800 -0.688 0.000 1.198 247 D HN 0.568 nan 8.370 nan 0.000 0.437 248 I N 1.478 122.053 120.570 0.007 0.000 2.493 248 I HA -0.024 4.144 4.170 -0.004 0.000 0.254 248 I C 0.521 176.648 176.117 0.016 0.000 1.160 248 I CA 0.972 62.316 61.300 0.074 0.000 1.445 248 I CB 0.278 38.364 38.000 0.143 0.000 1.086 248 I HN 0.325 nan 8.210 nan 0.000 0.433 249 I N -1.232 119.288 120.570 -0.084 0.000 2.775 249 I HA 0.247 4.415 4.170 -0.004 0.000 0.295 249 I C -1.692 174.307 176.117 -0.197 0.000 1.287 249 I CA -0.809 60.453 61.300 -0.063 0.000 1.029 249 I CB 1.808 39.765 38.000 -0.073 0.000 1.282 249 I HN -0.218 nan 8.210 nan 0.000 0.426 250 Y N 5.575 125.909 120.300 0.057 0.000 2.387 250 Y HA 0.327 4.875 4.550 -0.004 0.000 0.336 250 Y C -0.487 175.447 175.900 0.056 0.000 1.067 250 Y CA -0.240 57.916 58.100 0.093 0.000 1.114 250 Y CB 1.256 39.754 38.460 0.063 0.000 1.208 250 Y HN 0.421 nan 8.280 nan 0.000 0.458 251 Y N 2.098 122.415 120.300 0.027 0.000 2.632 251 Y HA 0.338 4.886 4.550 -0.004 0.000 0.329 251 Y C 1.079 176.951 175.900 -0.047 0.000 1.174 251 Y CA 1.409 59.440 58.100 -0.116 0.000 1.469 251 Y CB 0.225 38.547 38.460 -0.231 0.000 1.242 251 Y HN 0.843 nan 8.280 nan 0.000 0.540 252 G N 3.641 112.152 108.800 -0.481 0.000 2.259 252 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 252 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 252 G C 0.049 174.838 174.900 -0.186 0.000 1.001 252 G CA -0.120 44.769 45.100 -0.352 0.000 0.627 252 G HN 0.599 nan 8.290 nan 0.000 0.501 253 N N 1.149 119.785 118.700 -0.107 0.000 2.493 253 N HA 0.476 5.214 4.740 -0.004 0.000 0.275 253 N C 0.088 175.545 175.510 -0.088 0.000 1.186 253 N CA -0.210 52.805 53.050 -0.058 0.000 0.978 253 N CB 0.623 39.120 38.487 0.018 0.000 1.184 253 N HN 0.281 nan 8.380 nan 0.000 0.487 254 Q N 0.934 120.694 119.800 -0.067 0.000 2.259 254 Q HA 0.367 4.705 4.340 -0.004 0.000 0.249 254 Q C -2.047 173.896 176.000 -0.095 0.000 0.914 254 Q CA -1.452 54.302 55.803 -0.081 0.000 0.904 254 Q CB 0.238 28.952 28.738 -0.041 0.000 1.213 254 Q HN 0.300 nan 8.270 nan 0.000 0.428 255 P HA -0.038 nan 4.420 nan 0.000 0.264 255 P C -0.702 176.514 177.300 -0.139 0.000 1.183 255 P CA 0.340 63.227 63.100 -0.355 0.000 0.763 255 P CB 0.545 31.742 31.700 -0.838 0.000 0.807 256 S N 2.696 118.375 115.700 -0.035 0.000 2.561 256 S HA 0.370 4.838 4.470 -0.004 0.000 0.303 256 S C 0.840 175.595 174.600 0.258 0.000 1.110 256 S CA -0.650 57.640 58.200 0.151 0.000 1.034 256 S CB 0.551 63.803 63.200 0.088 0.000 1.010 256 S HN 0.312 nan 8.310 nan 0.000 0.482 257 M N 4.780 124.565 119.600 0.308 0.000 2.159 257 M HA -0.009 4.469 4.480 -0.004 0.000 0.263 257 M C 1.744 178.108 176.300 0.106 0.000 1.063 257 M CA 2.166 57.564 55.300 0.164 0.000 1.110 257 M CB -1.187 31.406 32.600 -0.011 0.000 1.374 257 M HN 0.757 nan 8.290 nan 0.000 0.411 258 T N -0.700 113.914 114.554 0.100 0.000 2.684 258 T HA -0.156 4.192 4.350 -0.004 0.000 0.267 258 T C 1.977 176.742 174.700 0.108 0.000 1.036 258 T CA 1.925 64.080 62.100 0.092 0.000 1.148 258 T CB -0.608 68.309 68.868 0.082 0.000 0.863 258 T HN 0.558 nan 8.240 nan 0.000 0.436 259 S N 0.699 116.466 115.700 0.112 0.000 2.368 259 S HA -0.010 4.458 4.470 -0.004 0.000 0.225 259 S C 2.025 176.712 174.600 0.144 0.000 1.030 259 S CA 0.988 59.261 58.200 0.122 0.000 0.999 259 S CB -0.522 62.744 63.200 0.110 0.000 0.844 259 S HN 0.479 nan 8.310 nan 0.000 0.459 260 L N 0.755 122.054 121.223 0.127 0.000 2.012 260 L HA -0.053 4.285 4.340 -0.004 0.000 0.210 260 L C 2.215 179.233 176.870 0.247 0.000 1.073 260 L CA 1.600 56.522 54.840 0.137 0.000 0.748 260 L CB -0.281 41.766 42.059 -0.019 0.000 0.891 260 L HN 0.376 nan 8.230 nan 0.000 0.431 261 L N -1.032 120.296 121.223 0.175 0.000 2.156 261 L HA -0.171 4.166 4.340 -0.004 0.000 0.208 261 L C 2.786 179.791 176.870 0.225 0.000 1.095 261 L CA 1.174 56.137 54.840 0.205 0.000 0.770 261 L CB -0.494 41.647 42.059 0.137 0.000 0.914 261 L HN 0.323 nan 8.230 nan 0.000 0.439 262 S N 0.295 116.096 115.700 0.167 0.000 2.356 262 S HA -0.182 4.286 4.470 -0.004 0.000 0.223 262 S C 1.791 176.463 174.600 0.120 0.000 1.032 262 S CA 1.768 60.044 58.200 0.126 0.000 1.005 262 S CB -0.170 63.096 63.200 0.111 0.000 0.867 262 S HN 0.420 nan 8.310 nan 0.000 0.449 263 N N 0.570 119.374 118.700 0.174 0.000 2.120 263 N HA -0.047 4.691 4.740 -0.004 0.000 0.188 263 N C 1.353 176.891 175.510 0.047 0.000 1.024 263 N CA 1.407 54.549 53.050 0.153 0.000 0.852 263 N CB -0.666 37.981 38.487 0.268 0.000 1.003 263 N HN 0.518 nan 8.380 nan 0.000 0.424 264 F N 1.880 121.796 119.950 -0.056 0.000 2.069 264 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 264 F C 1.781 177.464 175.800 -0.196 0.000 1.113 264 F CA 1.544 59.412 58.000 -0.219 0.000 1.214 264 F CB -0.395 38.549 39.000 -0.094 0.000 0.978 264 F HN -0.027 nan 8.300 nan 0.000 0.474 265 D N 0.002 120.293 120.400 -0.181 0.000 2.117 265 D HA -0.194 4.443 4.640 -0.004 0.000 0.197 265 D C 2.174 178.254 176.300 -0.366 0.000 0.987 265 D CA 1.469 55.295 54.000 -0.290 0.000 0.829 265 D CB -0.495 40.273 40.800 -0.054 0.000 0.961 265 D HN 0.516 nan 8.370 nan 0.000 0.460 266 Q N -0.550 119.106 119.800 -0.239 0.000 2.436 266 Q HA -0.028 4.310 4.340 -0.004 0.000 0.209 266 Q C 1.582 177.419 176.000 -0.272 0.000 0.965 266 Q CA 0.714 56.383 55.803 -0.223 0.000 0.910 266 Q CB 0.151 28.867 28.738 -0.036 0.000 0.980 266 Q HN 0.076 nan 8.270 nan 0.000 0.491 267 T N 0.028 114.369 114.554 -0.354 0.000 3.081 267 T HA 0.172 4.520 4.350 -0.004 0.000 0.250 267 T C 0.362 174.806 174.700 -0.427 0.000 1.100 267 T CA -0.153 61.770 62.100 -0.295 0.000 1.038 267 T CB 0.169 68.829 68.868 -0.346 0.000 0.962 267 T HN 0.092 nan 8.240 nan 0.000 0.516 268 L N 3.392 124.180 121.223 -0.724 0.000 2.454 268 L HA 0.276 4.613 4.340 -0.004 0.000 0.284 268 L C -0.220 176.039 176.870 -1.019 0.000 1.139 268 L CA 0.076 54.491 54.840 -0.709 0.000 0.911 268 L CB -0.071 41.615 42.059 -0.622 0.000 1.262 268 L HN 0.253 nan 8.230 nan 0.000 0.453 269 H N 3.984 122.844 119.070 -0.350 0.000 2.538 269 H HA 0.175 4.728 4.556 -0.004 0.000 0.239 269 H C -1.903 173.338 175.328 -0.145 0.000 1.401 269 H CA -1.302 54.549 56.048 -0.328 0.000 1.499 269 H CB 1.272 30.786 29.762 -0.413 0.000 1.624 269 H HN 0.393 nan 8.280 nan 0.000 0.524 270 P HA -0.105 nan 4.420 nan 0.000 0.229 270 P C 1.531 178.859 177.300 0.046 0.000 1.160 270 P CA 0.921 64.012 63.100 -0.014 0.000 0.777 270 P CB 0.112 31.795 31.700 -0.028 0.000 0.814 271 T N -3.246 111.343 114.554 0.058 0.000 3.023 271 T HA 0.160 4.507 4.350 -0.004 0.000 0.266 271 T C 1.857 176.659 174.700 0.171 0.000 1.093 271 T CA 0.881 63.043 62.100 0.104 0.000 1.129 271 T CB -0.642 68.265 68.868 0.064 0.000 0.899 271 T HN 0.004 nan 8.240 nan 0.000 0.491 272 A N 0.415 123.296 122.820 0.102 0.000 2.147 272 A HA 0.309 4.627 4.320 -0.004 0.000 0.211 272 A C 1.312 178.830 177.584 -0.110 0.000 1.160 272 A CA -0.091 51.960 52.037 0.023 0.000 0.781 272 A CB -0.199 18.837 19.000 0.060 0.000 0.842 272 A HN 0.641 nan 8.150 nan 0.000 0.475 273 Q N 1.179 120.934 119.800 -0.074 0.000 2.290 273 Q HA 0.502 4.840 4.340 -0.004 0.000 0.259 273 Q C -1.040 174.779 176.000 -0.302 0.000 0.941 273 Q CA -0.597 55.076 55.803 -0.217 0.000 0.912 273 Q CB 0.413 29.071 28.738 -0.135 0.000 1.244 273 Q HN 0.751 nan 8.270 nan 0.000 0.441 274 H N 0.376 119.374 119.070 -0.121 0.000 2.919 274 H HA 0.072 4.625 4.556 -0.004 0.000 0.270 274 H C -0.749 174.424 175.328 -0.260 0.000 1.412 274 H CA -0.226 55.719 56.048 -0.172 0.000 1.261 274 H CB 0.180 29.887 29.762 -0.091 0.000 1.850 274 H HN 0.734 nan 8.280 nan 0.000 0.478 275 T N -1.800 112.683 114.554 -0.117 0.000 3.760 275 T HA -0.184 4.163 4.350 -0.004 0.000 0.366 275 T C 1.261 175.640 174.700 -0.536 0.000 0.761 275 T CA 2.202 64.145 62.100 -0.261 0.000 1.887 275 T CB -2.389 66.329 68.868 -0.251 0.000 1.811 275 T HN 2.357 nan 8.240 nan 0.000 0.749 276 G N -0.863 107.635 108.800 -0.504 0.000 2.157 276 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.239 276 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.239 276 G C -0.257 174.345 174.900 -0.497 0.000 0.982 276 G CA 0.073 44.922 45.100 -0.418 0.000 0.650 276 G HN 1.025 nan 8.290 nan 0.000 0.527 277 Y N -0.184 119.841 120.300 -0.460 0.000 2.328 277 Y HA 0.728 5.276 4.550 -0.004 0.000 0.337 277 Y C -0.050 175.421 175.900 -0.715 0.000 0.966 277 Y CA -1.830 56.105 58.100 -0.276 0.000 1.136 277 Y CB 1.126 39.569 38.460 -0.028 0.000 1.170 277 Y HN 0.163 nan 8.280 nan 0.000 0.470 278 Y N 1.468 121.494 120.300 -0.456 0.000 2.425 278 Y HA 0.337 4.885 4.550 -0.004 0.000 0.344 278 Y C 0.104 175.154 175.900 -1.417 0.000 0.969 278 Y CA -1.407 56.283 58.100 -0.683 0.000 1.052 278 Y CB 1.419 39.636 38.460 -0.407 0.000 1.215 278 Y HN 0.543 nan 8.280 nan 0.000 0.451 279 N N 2.260 120.480 118.700 -0.800 0.000 2.458 279 N HA -0.032 4.706 4.740 -0.004 0.000 0.258 279 N C -1.011 174.178 175.510 -0.536 0.000 1.219 279 N CA 0.463 53.073 53.050 -0.733 0.000 0.902 279 N CB 0.752 39.099 38.487 -0.233 0.000 1.076 279 N HN 0.637 nan 8.380 nan 0.000 0.455 280 D N 2.121 122.225 120.400 -0.493 0.000 2.464 280 D HA 0.236 4.874 4.640 -0.004 0.000 0.243 280 D C -1.936 174.264 176.300 -0.167 0.000 1.104 280 D CA -2.063 51.768 54.000 -0.281 0.000 0.883 280 D CB 1.255 41.924 40.800 -0.219 0.000 1.050 280 D HN 0.242 nan 8.370 nan 0.000 0.524 281 P HA 0.117 nan 4.420 nan 0.000 0.245 281 P C -0.382 177.026 177.300 0.179 0.000 1.212 281 P CA 0.258 63.243 63.100 -0.192 0.000 0.774 281 P CB 0.386 31.647 31.700 -0.732 0.000 0.999 282 D N -1.736 118.814 120.400 0.249 0.000 10.413 282 D HA -0.073 4.565 4.640 -0.004 0.000 0.334 282 D C -0.505 176.045 176.300 0.417 0.000 3.152 282 D CA -0.315 53.864 54.000 0.298 0.000 2.664 282 D CB -0.979 39.973 40.800 0.254 0.000 1.293 282 D HN -0.155 nan 8.370 nan 0.000 0.957 283 M N 0.993 120.738 119.600 0.241 0.000 2.248 283 M HA 0.246 4.724 4.480 -0.004 0.000 0.337 283 M C 0.354 176.713 176.300 0.098 0.000 1.121 283 M CA -0.057 55.334 55.300 0.153 0.000 1.155 283 M CB 0.280 32.918 32.600 0.063 0.000 1.514 283 M HN 0.205 nan 8.290 nan 0.000 0.452 284 L N 3.234 124.431 121.223 -0.043 0.000 2.456 284 L HA 0.038 4.376 4.340 -0.004 0.000 0.272 284 L C 0.967 177.738 176.870 -0.164 0.000 1.189 284 L CA 0.316 54.980 54.840 -0.294 0.000 0.846 284 L CB 0.303 42.102 42.059 -0.433 0.000 1.111 284 L HN 0.848 nan 8.230 nan 0.000 0.475 285 M N 1.909 121.448 119.600 -0.102 0.000 2.371 285 M HA 0.109 4.587 4.480 -0.004 0.000 0.246 285 M C -0.063 176.147 176.300 -0.150 0.000 1.103 285 M CA -0.200 55.014 55.300 -0.143 0.000 1.010 285 M CB 0.581 33.021 32.600 -0.267 0.000 1.457 285 M HN 0.322 nan 8.290 nan 0.000 0.486 286 V N 1.766 121.567 119.914 -0.188 0.000 2.644 286 V HA 0.018 4.136 4.120 -0.004 0.000 0.305 286 V C 1.416 177.480 176.094 -0.051 0.000 1.053 286 V CA 1.657 63.904 62.300 -0.090 0.000 1.186 286 V CB -0.013 31.685 31.823 -0.208 0.000 0.895 286 V HN 0.870 nan 8.190 nan 0.000 0.490 287 G N 3.982 112.787 108.800 0.008 0.000 2.205 287 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.261 287 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.261 287 G C 0.205 175.087 174.900 -0.030 0.000 0.980 287 G CA 0.337 45.431 45.100 -0.010 0.000 0.632 287 G HN 0.563 nan 8.290 nan 0.000 0.533 288 M N 0.873 120.429 119.600 -0.073 0.000 2.240 288 M HA 0.310 4.788 4.480 -0.004 0.000 0.333 288 M C 0.539 176.785 176.300 -0.090 0.000 1.110 288 M CA -0.279 54.952 55.300 -0.115 0.000 1.173 288 M CB 0.378 32.861 32.600 -0.194 0.000 1.458 288 M HN 0.236 nan 8.290 nan 0.000 0.458 289 D N 0.837 121.183 120.400 -0.089 0.000 2.487 289 D HA 0.251 4.889 4.640 -0.004 0.000 0.243 289 D C 0.927 177.206 176.300 -0.035 0.000 1.154 289 D CA 2.002 55.969 54.000 -0.056 0.000 0.876 289 D CB 0.393 41.151 40.800 -0.071 0.000 1.161 289 D HN 0.716 nan 8.370 nan 0.000 0.478 290 G N 2.878 111.692 108.800 0.023 0.000 2.307 290 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.210 290 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.210 290 G C 0.151 175.177 174.900 0.211 0.000 1.005 290 G CA -0.361 44.784 45.100 0.076 0.000 0.634 290 G HN 0.452 nan 8.290 nan 0.000 0.496 291 F N 3.765 123.685 119.950 -0.049 0.000 2.427 291 F HA 0.555 5.081 4.527 -0.003 0.000 0.352 291 F C 1.597 177.361 175.800 -0.059 0.000 1.100 291 F CA -0.333 57.635 58.000 -0.053 0.000 1.191 291 F CB 1.060 40.032 39.000 -0.048 0.000 1.128 291 F HN 0.279 nan 8.300 nan 0.000 0.533 292 T N 0.551 115.088 114.554 -0.029 0.000 2.766 292 T HA 0.426 4.773 4.350 -0.004 0.000 0.295 292 T C 1.298 175.937 174.700 -0.101 0.000 1.024 292 T CA -0.233 61.823 62.100 -0.074 0.000 1.018 292 T CB 0.964 69.760 68.868 -0.121 0.000 1.002 292 T HN 0.613 nan 8.240 nan 0.000 0.532 293 A N 0.910 123.667 122.820 -0.105 0.000 1.940 293 A HA 0.132 4.450 4.320 -0.004 0.000 0.219 293 A C 2.636 180.083 177.584 -0.227 0.000 1.176 293 A CA 1.897 53.850 52.037 -0.139 0.000 0.631 293 A CB -1.545 17.380 19.000 -0.125 0.000 0.814 293 A HN 1.231 nan 8.150 nan 0.000 0.446 294 A N -1.024 121.657 122.820 -0.230 0.000 1.929 294 A HA -0.148 4.170 4.320 -0.004 0.000 0.216 294 A C 2.109 179.507 177.584 -0.310 0.000 1.176 294 A CA 1.526 53.396 52.037 -0.279 0.000 0.628 294 A CB -0.447 18.424 19.000 -0.216 0.000 0.816 294 A HN 0.642 nan 8.150 nan 0.000 0.444 295 Q N -0.342 119.250 119.800 -0.346 0.000 2.119 295 Q HA -0.131 4.206 4.340 -0.004 0.000 0.201 295 Q C 1.761 177.541 176.000 -0.365 0.000 0.972 295 Q CA 1.275 56.763 55.803 -0.525 0.000 0.847 295 Q CB -0.161 27.992 28.738 -0.975 0.000 0.903 295 Q HN 0.604 nan 8.270 nan 0.000 0.433 296 N N 0.705 119.295 118.700 -0.184 0.000 2.104 296 N HA -0.142 4.595 4.740 -0.004 0.000 0.190 296 N C 1.597 177.049 175.510 -0.097 0.000 1.024 296 N CA 1.162 54.203 53.050 -0.015 0.000 0.853 296 N CB -0.154 38.327 38.487 -0.010 0.000 1.008 296 N HN 0.216 nan 8.380 nan 0.000 0.424 297 R N 0.076 120.398 120.500 -0.297 0.000 2.073 297 R HA -0.022 4.316 4.340 -0.004 0.000 0.234 297 R C 2.102 178.307 176.300 -0.159 0.000 1.134 297 R CA 1.595 57.411 56.100 -0.473 0.000 0.952 297 R CB -0.680 28.960 30.300 -1.100 0.000 0.850 297 R HN 0.204 nan 8.270 nan 0.000 0.433 298 T N 0.223 114.671 114.554 -0.177 0.000 2.720 298 T HA -0.206 4.142 4.350 -0.004 0.000 0.268 298 T C 1.634 176.336 174.700 0.003 0.000 1.037 298 T CA 1.515 63.560 62.100 -0.092 0.000 1.144 298 T CB -0.419 68.351 68.868 -0.164 0.000 0.864 298 T HN 0.317 nan 8.240 nan 0.000 0.444 299 H N 1.045 120.046 119.070 -0.115 0.000 2.319 299 H HA -0.001 4.552 4.556 -0.004 0.000 0.299 299 H C 2.169 177.458 175.328 -0.065 0.000 1.092 299 H CA 1.408 57.374 56.048 -0.135 0.000 1.302 299 H CB -0.346 29.332 29.762 -0.139 0.000 1.373 299 H HN 0.193 nan 8.280 nan 0.000 0.497 300 M N 0.312 120.001 119.600 0.149 0.000 2.117 300 M HA -0.147 4.331 4.480 -0.004 0.000 0.262 300 M C 1.976 178.439 176.300 0.271 0.000 1.065 300 M CA 0.976 56.393 55.300 0.195 0.000 1.114 300 M CB -1.019 31.754 32.600 0.289 0.000 1.361 300 M HN 0.257 nan 8.290 nan 0.000 0.408 301 N N 0.896 119.753 118.700 0.262 0.000 2.069 301 N HA -0.111 4.626 4.740 -0.004 0.000 0.191 301 N C 1.930 177.522 175.510 0.136 0.000 1.031 301 N CA 1.290 54.469 53.050 0.215 0.000 0.852 301 N CB -0.590 38.008 38.487 0.186 0.000 1.018 301 N HN 0.362 nan 8.380 nan 0.000 0.423 302 L N -0.917 120.359 121.223 0.089 0.000 2.072 302 L HA -0.065 4.273 4.340 -0.004 0.000 0.205 302 L C 2.445 179.480 176.870 0.274 0.000 1.079 302 L CA 0.757 55.537 54.840 -0.100 0.000 0.752 302 L CB -0.310 41.459 42.059 -0.483 0.000 0.906 302 L HN 0.314 nan 8.230 nan 0.000 0.436 303 W N 0.120 121.465 121.300 0.076 0.000 2.358 303 W HA -0.210 4.448 4.660 -0.004 0.000 0.303 303 W C 2.620 179.186 176.519 0.078 0.000 1.208 303 W CA 0.804 58.224 57.345 0.124 0.000 1.274 303 W CB -0.060 29.478 29.460 0.129 0.000 1.138 303 W HN 0.198 nan 8.180 nan 0.000 0.515 304 A N 0.217 123.202 122.820 0.275 0.000 1.902 304 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 304 A C 1.772 179.420 177.584 0.107 0.000 1.181 304 A CA 1.572 53.695 52.037 0.144 0.000 0.623 304 A CB -0.911 18.157 19.000 0.113 0.000 0.818 304 A HN 0.198 nan 8.150 nan 0.000 0.443 305 I N -0.530 120.114 120.570 0.124 0.000 2.493 305 I HA -0.140 4.028 4.170 -0.004 0.000 0.254 305 I C 2.583 178.770 176.117 0.117 0.000 1.160 305 I CA 1.639 63.010 61.300 0.119 0.000 1.445 305 I CB -0.109 37.969 38.000 0.130 0.000 1.086 305 I HN 0.295 nan 8.210 nan 0.000 0.433 306 S N 0.073 115.843 115.700 0.115 0.000 2.428 306 S HA 0.031 4.499 4.470 -0.004 0.000 0.230 306 S C 1.688 176.301 174.600 0.022 0.000 1.014 306 S CA 0.904 59.118 58.200 0.023 0.000 0.957 306 S CB -0.557 62.592 63.200 -0.085 0.000 0.784 306 S HN 0.749 nan 8.310 nan 0.000 0.499 307 G N 0.621 109.442 108.800 0.034 0.000 2.147 307 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.244 307 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.244 307 G C 0.208 175.041 174.900 -0.110 0.000 1.005 307 G CA 0.308 45.416 45.100 0.014 0.000 0.713 307 G HN 1.075 nan 8.290 nan 0.000 0.515 308 A N 0.264 123.019 122.820 -0.108 0.000 2.448 308 A HA 0.613 4.931 4.320 -0.004 0.000 0.239 308 A C -1.126 176.385 177.584 -0.122 0.000 1.080 308 A CA -0.338 51.591 52.037 -0.180 0.000 0.779 308 A CB 0.121 18.899 19.000 -0.370 0.000 1.026 308 A HN 0.240 nan 8.150 nan 0.000 0.499 309 P HA 0.159 nan 4.420 nan 0.000 0.267 309 P C -0.879 176.512 177.300 0.151 0.000 1.200 309 P CA 0.430 63.514 63.100 -0.028 0.000 0.772 309 P CB 0.233 31.939 31.700 0.010 0.000 0.855 310 L N 3.564 124.855 121.223 0.112 0.000 2.426 310 L HA 0.348 4.685 4.340 -0.004 0.000 0.255 310 L C -0.177 176.835 176.870 0.235 0.000 1.080 310 L CA -0.136 54.816 54.840 0.187 0.000 0.960 310 L CB -0.129 42.000 42.059 0.117 0.000 1.326 310 L HN 0.193 nan 8.230 nan 0.000 0.441 311 L N 2.843 124.181 121.223 0.192 0.000 2.283 311 L HA 0.546 4.884 4.340 -0.004 0.000 0.281 311 L C 0.795 177.726 176.870 0.101 0.000 1.033 311 L CA -0.370 54.565 54.840 0.158 0.000 0.848 311 L CB 1.416 43.517 42.059 0.069 0.000 1.226 311 L HN 0.558 nan 8.230 nan 0.000 0.429 312 A N 2.179 125.101 122.820 0.170 0.000 2.483 312 A HA 0.454 4.771 4.320 -0.004 0.000 0.238 312 A C 1.103 178.677 177.584 -0.016 0.000 1.070 312 A CA 0.534 52.632 52.037 0.102 0.000 0.770 312 A CB 0.400 19.504 19.000 0.172 0.000 1.008 312 A HN 0.883 nan 8.150 nan 0.000 0.497 313 G N 1.323 110.109 108.800 -0.025 0.000 3.342 313 G HA2 0.113 4.071 3.960 -0.004 0.000 0.252 313 G HA3 0.113 4.071 3.960 -0.004 0.000 0.252 313 G C 0.266 175.202 174.900 0.060 0.000 1.011 313 G CA 0.084 45.124 45.100 -0.099 0.000 0.869 313 G HN 0.872 nan 8.290 nan 0.000 0.514 314 N N 0.684 119.472 118.700 0.146 0.000 2.424 314 N HA 0.102 4.839 4.740 -0.004 0.000 0.257 314 N C -1.113 174.566 175.510 0.283 0.000 1.250 314 N CA -0.436 52.688 53.050 0.123 0.000 0.946 314 N CB 1.089 39.600 38.487 0.040 0.000 1.175 314 N HN -0.130 nan 8.380 nan 0.000 0.477 315 D N 0.740 121.217 120.400 0.128 0.000 2.342 315 D HA 0.067 4.705 4.640 -0.004 0.000 0.260 315 D C 1.112 177.469 176.300 0.095 0.000 1.278 315 D CA -0.216 53.879 54.000 0.158 0.000 0.910 315 D CB 0.210 41.009 40.800 -0.002 0.000 1.079 315 D HN 0.503 nan 8.370 nan 0.000 0.496 316 L N 2.883 124.137 121.223 0.052 0.000 2.201 316 L HA -0.136 4.201 4.340 -0.004 0.000 0.212 316 L C 2.438 179.275 176.870 -0.054 0.000 1.105 316 L CA 1.316 56.115 54.840 -0.068 0.000 0.775 316 L CB -0.578 41.345 42.059 -0.226 0.000 0.913 316 L HN 0.493 nan 8.230 nan 0.000 0.440 317 T N -4.377 110.165 114.554 -0.021 0.000 2.995 317 T HA -0.104 4.244 4.350 -0.004 0.000 0.269 317 T C 1.453 176.147 174.700 -0.010 0.000 1.091 317 T CA 1.308 63.398 62.100 -0.017 0.000 1.128 317 T CB -0.442 68.430 68.868 0.006 0.000 0.891 317 T HN 0.414 nan 8.240 nan 0.000 0.492 318 T N -1.225 113.326 114.554 -0.005 0.000 3.182 318 T HA 0.451 4.799 4.350 -0.004 0.000 0.277 318 T C 0.279 174.966 174.700 -0.022 0.000 1.013 318 T CA -0.695 61.397 62.100 -0.014 0.000 0.900 318 T CB -0.398 68.462 68.868 -0.013 0.000 1.098 318 T HN 0.441 nan 8.240 nan 0.000 0.543 319 M N 3.929 123.512 119.600 -0.028 0.000 2.228 319 M HA 0.314 4.791 4.480 -0.004 0.000 0.351 319 M C 0.386 176.664 176.300 -0.036 0.000 1.233 319 M CA -0.161 55.118 55.300 -0.036 0.000 1.129 319 M CB 0.944 33.513 32.600 -0.052 0.000 1.604 319 M HN 0.400 nan 8.290 nan 0.000 0.457 320 T N 1.034 115.569 114.554 -0.032 0.000 2.849 320 T HA 0.177 4.525 4.350 -0.004 0.000 0.284 320 T C 0.914 175.595 174.700 -0.031 0.000 1.004 320 T CA -0.348 61.735 62.100 -0.028 0.000 1.021 320 T CB 1.430 70.284 68.868 -0.023 0.000 1.013 320 T HN 0.801 nan 8.240 nan 0.000 0.527 321 S N -0.491 115.193 115.700 -0.026 0.000 2.399 321 S HA -0.154 4.313 4.470 -0.004 0.000 0.231 321 S C 1.827 176.419 174.600 -0.014 0.000 1.022 321 S CA 1.604 59.791 58.200 -0.022 0.000 0.983 321 S CB -0.721 62.469 63.200 -0.017 0.000 0.803 321 S HN 0.850 nan 8.310 nan 0.000 0.480 322 E N -0.166 120.027 120.200 -0.012 0.000 2.058 322 E HA -0.151 4.196 4.350 -0.004 0.000 0.194 322 E C 1.844 178.440 176.600 -0.007 0.000 0.997 322 E CA 1.740 58.135 56.400 -0.007 0.000 0.801 322 E CB -0.349 29.341 29.700 -0.016 0.000 0.746 322 E HN 0.535 nan 8.360 nan 0.000 0.450 323 T N 0.556 115.099 114.554 -0.019 0.000 2.777 323 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 323 T C 1.830 176.513 174.700 -0.027 0.000 1.040 323 T CA 1.231 63.317 62.100 -0.023 0.000 1.141 323 T CB -0.281 68.568 68.868 -0.030 0.000 0.868 323 T HN 0.344 nan 8.240 nan 0.000 0.444 324 A N 1.392 124.186 122.820 -0.043 0.000 1.902 324 A HA 0.080 4.398 4.320 -0.004 0.000 0.217 324 A C 2.622 180.193 177.584 -0.022 0.000 1.181 324 A CA 1.874 53.870 52.037 -0.068 0.000 0.623 324 A CB -1.344 17.607 19.000 -0.081 0.000 0.818 324 A HN 0.514 nan 8.150 nan 0.000 0.443 325 G N -0.217 108.593 108.800 0.018 0.000 2.432 325 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.219 325 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.219 325 G C 1.498 176.492 174.900 0.157 0.000 1.135 325 G CA 1.099 46.240 45.100 0.069 0.000 0.767 325 G HN 0.496 nan 8.290 nan 0.000 0.550 326 I N 0.139 120.806 120.570 0.163 0.000 2.233 326 I HA -0.060 4.108 4.170 -0.004 0.000 0.243 326 I C 2.643 178.918 176.117 0.263 0.000 1.093 326 I CA 0.510 61.984 61.300 0.291 0.000 1.380 326 I CB -0.175 37.880 38.000 0.093 0.000 1.067 326 I HN 0.103 nan 8.210 nan 0.000 0.413 327 L N 0.544 121.829 121.223 0.103 0.000 2.127 327 L HA -0.225 4.112 4.340 -0.004 0.000 0.211 327 L C 2.014 178.987 176.870 0.172 0.000 1.089 327 L CA 1.538 56.423 54.840 0.075 0.000 0.757 327 L CB -0.422 41.547 42.059 -0.149 0.000 0.899 327 L HN 0.232 nan 8.230 nan 0.000 0.434 328 K N -0.743 119.724 120.400 0.111 0.000 2.374 328 K HA 0.042 4.360 4.320 -0.004 0.000 0.196 328 K C 0.490 177.118 176.600 0.045 0.000 1.023 328 K CA -0.306 56.047 56.287 0.111 0.000 1.103 328 K CB -0.041 32.486 32.500 0.044 0.000 0.848 328 K HN 0.123 nan 8.250 nan 0.000 0.528 329 N N 3.462 122.166 118.700 0.007 0.000 2.386 329 N HA -0.045 4.693 4.740 -0.004 0.000 0.273 329 N C -1.635 173.781 175.510 -0.156 0.000 1.331 329 N CA -1.035 51.918 53.050 -0.161 0.000 0.891 329 N CB 0.982 39.161 38.487 -0.513 0.000 1.139 329 N HN 0.009 nan 8.380 nan 0.000 0.487 330 P HA -0.089 nan 4.420 nan 0.000 0.221 330 P C 0.474 177.697 177.300 -0.129 0.000 1.150 330 P CA 1.173 64.213 63.100 -0.100 0.000 0.800 330 P CB 0.462 32.117 31.700 -0.074 0.000 0.787 331 E N -0.079 120.011 120.200 -0.183 0.000 2.072 331 E HA -0.058 4.289 4.350 -0.004 0.000 0.190 331 E C 2.152 178.639 176.600 -0.189 0.000 0.982 331 E CA 0.830 57.121 56.400 -0.182 0.000 0.803 331 E CB -0.512 29.061 29.700 -0.212 0.000 0.755 331 E HN 0.060 nan 8.360 nan 0.000 0.453 332 V N 1.820 121.574 119.914 -0.265 0.000 2.358 332 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 332 V C 2.302 178.343 176.094 -0.089 0.000 1.047 332 V CA 1.431 63.617 62.300 -0.189 0.000 1.035 332 V CB -0.405 31.268 31.823 -0.250 0.000 0.658 332 V HN 0.232 nan 8.190 nan 0.000 0.452 333 I N 0.592 121.106 120.570 -0.093 0.000 2.208 333 I HA -0.258 3.909 4.170 -0.004 0.000 0.245 333 I C 2.624 178.694 176.117 -0.077 0.000 1.097 333 I CA 1.557 62.810 61.300 -0.078 0.000 1.363 333 I CB -0.538 37.405 38.000 -0.094 0.000 1.051 333 I HN 0.292 nan 8.210 nan 0.000 0.413 334 A N 0.148 122.921 122.820 -0.079 0.000 1.969 334 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 334 A C 2.419 179.973 177.584 -0.049 0.000 1.169 334 A CA 1.427 53.425 52.037 -0.064 0.000 0.635 334 A CB -0.772 18.188 19.000 -0.066 0.000 0.810 334 A HN 0.248 nan 8.150 nan 0.000 0.445 335 V N 0.347 120.232 119.914 -0.048 0.000 2.307 335 V HA -0.262 3.856 4.120 -0.004 0.000 0.245 335 V C 2.316 178.406 176.094 -0.007 0.000 1.045 335 V CA 2.455 64.741 62.300 -0.023 0.000 1.024 335 V CB -0.782 31.031 31.823 -0.017 0.000 0.651 335 V HN 0.756 nan 8.190 nan 0.000 0.449 336 D N -0.451 119.942 120.400 -0.012 0.000 2.123 336 D HA -0.208 4.430 4.640 -0.004 0.000 0.196 336 D C 1.963 178.233 176.300 -0.051 0.000 0.992 336 D CA 1.178 55.169 54.000 -0.014 0.000 0.833 336 D CB -0.012 40.779 40.800 -0.014 0.000 0.954 336 D HN 0.333 nan 8.370 nan 0.000 0.455 337 Q N 0.566 120.330 119.800 -0.060 0.000 2.247 337 Q HA 0.072 4.410 4.340 -0.004 0.000 0.205 337 Q C -0.579 175.407 176.000 -0.022 0.000 0.896 337 Q CA -0.033 55.730 55.803 -0.067 0.000 0.950 337 Q CB -0.054 28.637 28.738 -0.079 0.000 1.054 337 Q HN 0.483 nan 8.270 nan 0.000 0.482 338 D N -0.330 120.069 120.400 -0.002 0.000 2.525 338 D HA -0.047 4.591 4.640 -0.004 0.000 0.235 338 D C 0.754 177.073 176.300 0.031 0.000 1.137 338 D CA 0.308 54.314 54.000 0.011 0.000 0.868 338 D CB 0.877 41.687 40.800 0.015 0.000 1.180 338 D HN -0.126 nan 8.370 nan 0.000 0.465 339 S N 2.630 118.341 115.700 0.018 0.000 2.440 339 S HA -0.163 4.305 4.470 -0.004 0.000 0.238 339 S C 1.747 176.365 174.600 0.029 0.000 1.010 339 S CA 0.695 58.908 58.200 0.023 0.000 0.972 339 S CB -0.101 63.107 63.200 0.012 0.000 0.774 339 S HN 0.505 nan 8.310 nan 0.000 0.501 340 R N 0.261 120.777 120.500 0.027 0.000 2.240 340 R HA 0.075 4.412 4.340 -0.004 0.000 0.203 340 R C 1.499 177.812 176.300 0.022 0.000 1.011 340 R CA 0.686 56.798 56.100 0.020 0.000 1.007 340 R CB -0.157 30.152 30.300 0.014 0.000 0.911 340 R HN 0.444 nan 8.270 nan 0.000 0.468 341 G N 0.533 109.369 108.800 0.059 0.000 2.155 341 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.257 341 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.257 341 G C -0.025 174.888 174.900 0.022 0.000 0.983 341 G CA 0.314 45.460 45.100 0.077 0.000 0.676 341 G HN 0.202 nan 8.290 nan 0.000 0.528 342 L N -0.137 121.110 121.223 0.040 0.000 2.399 342 L HA 0.478 4.816 4.340 -0.004 0.000 0.266 342 L C 0.932 177.828 176.870 0.044 0.000 1.114 342 L CA -0.611 54.245 54.840 0.027 0.000 0.804 342 L CB 1.138 43.211 42.059 0.025 0.000 1.146 342 L HN 0.278 nan 8.230 nan 0.000 0.451 343 Q N 0.541 120.354 119.800 0.022 0.000 2.261 343 Q HA 0.350 4.688 4.340 -0.004 0.000 0.252 343 Q C 0.070 176.087 176.000 0.028 0.000 0.915 343 Q CA -0.453 55.361 55.803 0.017 0.000 0.915 343 Q CB 1.613 30.336 28.738 -0.025 0.000 1.204 343 Q HN 0.779 nan 8.270 nan 0.000 0.421 344 G N 1.324 110.154 108.800 0.051 0.000 2.594 344 G HA2 0.398 4.355 3.960 -0.004 0.000 0.243 344 G HA3 0.398 4.355 3.960 -0.004 0.000 0.243 344 G C -0.591 174.372 174.900 0.105 0.000 1.229 344 G CA 0.016 45.174 45.100 0.096 0.000 0.843 344 G HN 0.640 nan 8.290 nan 0.000 0.578 345 V N -1.562 118.448 119.914 0.160 0.000 3.114 345 V HA 0.662 4.780 4.120 -0.004 0.000 0.308 345 V C -0.199 176.007 176.094 0.186 0.000 1.168 345 V CA -1.655 60.729 62.300 0.141 0.000 1.015 345 V CB 1.840 33.687 31.823 0.041 0.000 1.050 345 V HN 0.799 nan 8.190 nan 0.000 0.433 346 K N 0.971 121.404 120.400 0.056 0.000 2.368 346 K HA 0.438 4.756 4.320 -0.004 0.000 0.282 346 K C 0.594 177.099 176.600 -0.158 0.000 1.035 346 K CA 0.429 56.524 56.287 -0.320 0.000 0.973 346 K CB 1.469 33.731 32.500 -0.396 0.000 0.957 346 K HN 1.032 nan 8.250 nan 0.000 0.474 347 V N 0.384 120.203 119.914 -0.158 0.000 3.612 347 V HA 0.478 4.595 4.120 -0.004 0.000 0.268 347 V C 0.037 176.097 176.094 -0.056 0.000 1.365 347 V CA 0.305 62.570 62.300 -0.058 0.000 1.044 347 V CB 0.271 32.096 31.823 0.004 0.000 0.820 347 V HN 0.639 nan 8.190 nan 0.000 0.444 348 A N 0.186 122.945 122.820 -0.103 0.000 2.589 348 A HA 0.805 5.122 4.320 -0.004 0.000 0.296 348 A C -0.725 176.803 177.584 -0.094 0.000 1.062 348 A CA -0.057 51.940 52.037 -0.067 0.000 0.686 348 A CB 1.714 20.702 19.000 -0.021 0.000 1.282 348 A HN 0.299 nan 8.150 nan 0.000 0.404 349 E N 1.354 121.517 120.200 -0.061 0.000 3.554 349 E HA 0.164 4.512 4.350 -0.004 0.000 0.286 349 E C -0.747 175.833 176.600 -0.034 0.000 1.173 349 E CA -0.292 56.078 56.400 -0.049 0.000 1.117 349 E CB 0.319 29.989 29.700 -0.050 0.000 1.323 349 E HN 0.613 nan 8.360 nan 0.000 0.394 350 D N 0.307 120.690 120.400 -0.029 0.000 2.178 350 D HA -0.063 4.575 4.640 -0.004 0.000 0.201 350 D C 0.244 176.524 176.300 -0.033 0.000 0.980 350 D CA 1.245 55.228 54.000 -0.027 0.000 0.842 350 D CB 0.316 41.104 40.800 -0.020 0.000 0.948 350 D HN 0.200 nan 8.370 nan 0.000 0.472 351 T N 0.279 114.810 114.554 -0.038 0.000 2.829 351 T HA 0.288 4.636 4.350 -0.004 0.000 0.280 351 T C -0.153 174.517 174.700 -0.049 0.000 0.999 351 T CA -0.651 61.418 62.100 -0.052 0.000 0.983 351 T CB 2.001 70.822 68.868 -0.077 0.000 0.968 351 T HN -0.191 nan 8.240 nan 0.000 0.446 352 T N 2.612 117.140 114.554 -0.044 0.000 2.905 352 T HA 0.337 4.685 4.350 -0.004 0.000 0.299 352 T C 1.556 176.237 174.700 -0.032 0.000 1.024 352 T CA 1.173 63.258 62.100 -0.026 0.000 1.151 352 T CB 0.055 68.913 68.868 -0.016 0.000 0.987 352 T HN 1.059 nan 8.240 nan 0.000 0.535 353 G N 2.697 111.497 108.800 -0.002 0.000 2.184 353 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.264 353 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.264 353 G C 0.087 174.993 174.900 0.009 0.000 0.975 353 G CA -0.143 44.965 45.100 0.012 0.000 0.642 353 G HN 0.687 nan 8.290 nan 0.000 0.536 354 L N 0.858 122.073 121.223 -0.012 0.000 2.295 354 L HA 0.569 4.907 4.340 -0.004 0.000 0.281 354 L C 0.136 177.012 176.870 0.009 0.000 1.018 354 L CA -0.485 54.355 54.840 0.000 0.000 0.841 354 L CB 1.482 43.521 42.059 -0.032 0.000 1.218 354 L HN 0.195 nan 8.230 nan 0.000 0.424 355 Q N 2.316 122.140 119.800 0.041 0.000 2.375 355 Q HA 0.796 5.133 4.340 -0.004 0.000 0.271 355 Q C -0.852 175.156 176.000 0.014 0.000 1.074 355 Q CA -0.727 55.069 55.803 -0.011 0.000 0.808 355 Q CB 3.217 31.964 28.738 0.016 0.000 1.327 355 Q HN 0.708 nan 8.270 nan 0.000 0.441 356 A N 2.088 124.855 122.820 -0.088 0.000 2.331 356 A HA 0.691 5.009 4.320 -0.004 0.000 0.320 356 A C -1.729 175.759 177.584 -0.159 0.000 1.138 356 A CA -0.386 51.649 52.037 -0.004 0.000 0.790 356 A CB 0.559 19.587 19.000 0.047 0.000 1.206 356 A HN 0.654 nan 8.150 nan 0.000 0.470 357 Y N 0.882 121.249 120.300 0.110 0.000 2.352 357 Y HA 0.582 5.129 4.550 -0.004 0.000 0.339 357 Y C 0.903 176.862 175.900 0.097 0.000 0.992 357 Y CA -0.119 58.051 58.100 0.118 0.000 1.100 357 Y CB 2.536 41.100 38.460 0.173 0.000 1.192 357 Y HN 0.823 nan 8.280 nan 0.000 0.458 358 G N 2.776 111.695 108.800 0.198 0.000 2.495 358 G HA2 0.584 4.542 3.960 -0.004 0.000 0.318 358 G HA3 0.584 4.542 3.960 -0.004 0.000 0.318 358 G C -1.774 173.194 174.900 0.112 0.000 1.257 358 G CA -0.931 44.247 45.100 0.130 0.000 0.962 358 G HN 0.462 nan 8.290 nan 0.000 0.483 359 K N 1.813 122.261 120.400 0.079 0.000 2.426 359 K HA 0.507 4.825 4.320 -0.004 0.000 0.254 359 K C -0.776 175.839 176.600 0.026 0.000 0.936 359 K CA -0.634 55.689 56.287 0.059 0.000 0.801 359 K CB 2.253 34.792 32.500 0.065 0.000 1.139 359 K HN 0.260 nan 8.250 nan 0.000 0.424 360 V N 6.189 126.114 119.914 0.019 0.000 2.439 360 V HA 0.144 4.262 4.120 -0.004 0.000 0.271 360 V C 0.408 176.502 176.094 0.001 0.000 1.040 360 V CA -0.216 62.085 62.300 0.001 0.000 1.002 360 V CB 0.269 32.093 31.823 0.002 0.000 1.000 360 V HN 0.666 nan 8.190 nan 0.000 0.477 361 L N 3.945 125.160 121.223 -0.013 0.000 2.416 361 L HA 0.522 4.860 4.340 -0.004 0.000 0.263 361 L C 0.947 177.809 176.870 -0.013 0.000 1.065 361 L CA -0.552 54.281 54.840 -0.012 0.000 0.798 361 L CB 1.484 43.528 42.059 -0.025 0.000 1.267 361 L HN 0.745 nan 8.230 nan 0.000 0.467 362 S N -0.218 115.477 115.700 -0.009 0.000 2.576 362 S HA 0.504 4.971 4.470 -0.004 0.000 0.272 362 S C 0.394 174.985 174.600 -0.016 0.000 1.352 362 S CA -0.049 58.147 58.200 -0.008 0.000 1.021 362 S CB 0.889 64.087 63.200 -0.004 0.000 0.887 362 S HN 1.199 nan 8.310 nan 0.000 0.542 363 G N 0.850 109.642 108.800 -0.012 0.000 2.632 363 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.224 363 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.224 363 G C -0.421 174.467 174.900 -0.021 0.000 1.341 363 G CA -0.264 44.826 45.100 -0.017 0.000 0.880 363 G HN 1.303 nan 8.290 nan 0.000 0.566 364 T N 0.598 115.136 114.554 -0.027 0.000 2.792 364 T HA 0.648 4.996 4.350 -0.004 0.000 0.280 364 T C 1.074 175.746 174.700 -0.046 0.000 0.990 364 T CA 1.365 63.447 62.100 -0.029 0.000 0.960 364 T CB 1.189 70.044 68.868 -0.021 0.000 0.939 364 T HN 2.574 nan 8.240 nan 0.000 0.439 365 G N 3.346 112.112 108.800 -0.058 0.000 2.176 365 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.252 365 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.252 365 G C -0.223 174.603 174.900 -0.124 0.000 1.024 365 G CA -0.547 44.498 45.100 -0.092 0.000 0.755 365 G HN 0.648 nan 8.290 nan 0.000 0.507 366 N N 0.256 118.896 118.700 -0.100 0.000 2.342 366 N HA 0.674 5.412 4.740 -0.004 0.000 0.293 366 N C -0.010 175.443 175.510 -0.096 0.000 1.026 366 N CA -0.474 52.513 53.050 -0.105 0.000 0.857 366 N CB 1.499 39.943 38.487 -0.073 0.000 1.256 366 N HN 0.221 nan 8.380 nan 0.000 0.484 367 R N 0.451 120.881 120.500 -0.117 0.000 2.808 367 R HA 0.765 5.103 4.340 -0.004 0.000 0.272 367 R C -0.828 175.434 176.300 -0.063 0.000 0.995 367 R CA -0.892 55.158 56.100 -0.083 0.000 0.917 367 R CB 1.754 31.991 30.300 -0.105 0.000 1.217 367 R HN 0.590 nan 8.270 nan 0.000 0.471 368 A N 1.010 123.818 122.820 -0.020 0.000 2.340 368 A HA 0.771 5.088 4.320 -0.004 0.000 0.331 368 A C -0.825 176.785 177.584 0.044 0.000 1.140 368 A CA -0.628 51.411 52.037 0.002 0.000 0.801 368 A CB 1.465 20.473 19.000 0.014 0.000 1.234 368 A HN 0.306 nan 8.150 nan 0.000 0.469 369 V N 1.707 121.660 119.914 0.065 0.000 2.686 369 V HA 0.461 4.579 4.120 -0.004 0.000 0.306 369 V C -0.740 175.442 176.094 0.146 0.000 1.065 369 V CA -0.534 61.838 62.300 0.120 0.000 0.894 369 V CB 1.779 33.678 31.823 0.125 0.000 1.004 369 V HN 0.679 nan 8.190 nan 0.000 0.424 370 V N 5.878 125.911 119.914 0.198 0.000 2.417 370 V HA 0.488 4.606 4.120 -0.004 0.000 0.291 370 V C -0.280 175.961 176.094 0.245 0.000 1.024 370 V CA -0.491 61.928 62.300 0.198 0.000 0.861 370 V CB 1.744 33.656 31.823 0.147 0.000 0.985 370 V HN 0.650 nan 8.190 nan 0.000 0.436 371 L N 6.040 127.381 121.223 0.196 0.000 2.264 371 L HA 0.564 4.902 4.340 -0.004 0.000 0.289 371 L C -0.657 176.305 176.870 0.154 0.000 1.044 371 L CA -0.436 54.512 54.840 0.180 0.000 0.807 371 L CB 1.335 43.493 42.059 0.164 0.000 1.192 371 L HN 0.435 nan 8.230 nan 0.000 0.425 372 L N 4.499 125.825 121.223 0.172 0.000 2.356 372 L HA 0.489 4.827 4.340 -0.004 0.000 0.277 372 L C -0.534 176.398 176.870 0.104 0.000 0.996 372 L CA -0.144 54.775 54.840 0.132 0.000 0.822 372 L CB 1.618 43.787 42.059 0.183 0.000 1.256 372 L HN 0.440 nan 8.230 nan 0.000 0.413 373 N N 4.098 122.837 118.700 0.065 0.000 2.609 373 N HA 0.309 5.047 4.740 -0.004 0.000 0.234 373 N C 0.113 175.647 175.510 0.040 0.000 1.001 373 N CA -0.254 52.828 53.050 0.054 0.000 0.926 373 N CB 0.734 39.257 38.487 0.061 0.000 1.130 373 N HN 0.656 nan 8.380 nan 0.000 0.510 374 R N 0.534 121.061 120.500 0.045 0.000 2.320 374 R HA 0.052 4.390 4.340 -0.004 0.000 0.211 374 R C 0.696 177.013 176.300 0.029 0.000 0.931 374 R CA 0.184 56.307 56.100 0.040 0.000 1.071 374 R CB -0.007 30.330 30.300 0.062 0.000 1.025 374 R HN 0.570 nan 8.270 nan 0.000 0.495 375 T N -2.133 112.435 114.554 0.023 0.000 2.849 375 T HA 0.100 4.448 4.350 -0.004 0.000 0.276 375 T C 1.236 175.960 174.700 0.040 0.000 0.971 375 T CA -0.513 61.599 62.100 0.020 0.000 0.949 375 T CB 1.598 70.458 68.868 -0.014 0.000 1.093 375 T HN 0.042 nan 8.240 nan 0.000 0.545 376 S N -1.008 114.720 115.700 0.047 0.000 2.597 376 S HA 0.550 5.017 4.470 -0.004 0.000 0.224 376 S C 0.405 175.042 174.600 0.061 0.000 0.955 376 S CA -0.394 57.832 58.200 0.043 0.000 0.933 376 S CB -0.559 62.660 63.200 0.031 0.000 0.788 376 S HN 1.141 nan 8.310 nan 0.000 0.488 377 A N 0.812 123.703 122.820 0.119 0.000 2.475 377 A HA 0.869 5.187 4.320 -0.004 0.000 0.301 377 A C -0.069 177.610 177.584 0.159 0.000 1.059 377 A CA -0.555 51.552 52.037 0.117 0.000 0.710 377 A CB 1.011 20.092 19.000 0.136 0.000 1.288 377 A HN 0.778 nan 8.150 nan 0.000 0.408 378 A N 1.907 124.728 122.820 0.001 0.000 2.511 378 A HA 0.543 4.861 4.320 -0.004 0.000 0.242 378 A C 0.005 177.486 177.584 -0.172 0.000 1.069 378 A CA 0.531 52.551 52.037 -0.028 0.000 0.763 378 A CB -0.211 18.751 19.000 -0.063 0.000 1.001 378 A HN 0.839 nan 8.150 nan 0.000 0.498 379 H N 0.766 119.833 119.070 -0.004 0.000 3.012 379 H HA 0.191 4.746 4.556 -0.001 0.000 0.367 379 H C -1.284 174.041 175.328 -0.006 0.000 1.211 379 H CA -0.830 55.215 56.048 -0.005 0.000 1.139 379 H CB 1.678 31.439 29.762 -0.002 0.000 1.838 379 H HN 0.692 nan 8.280 nan 0.000 0.550 380 D N 1.998 122.455 120.400 0.095 0.000 2.414 380 D HA 0.242 4.880 4.640 -0.004 0.000 0.242 380 D C 0.284 176.618 176.300 0.057 0.000 1.129 380 D CA 0.418 54.444 54.000 0.043 0.000 0.885 380 D CB 0.950 41.751 40.800 0.001 0.000 1.198 380 D HN 0.257 nan 8.370 nan 0.000 0.437 381 I N 1.090 121.682 120.570 0.037 0.000 2.545 381 I HA 0.221 4.389 4.170 -0.004 0.000 0.292 381 I C -0.055 176.079 176.117 0.030 0.000 1.040 381 I CA -0.645 60.681 61.300 0.043 0.000 1.068 381 I CB 2.253 40.295 38.000 0.070 0.000 1.251 381 I HN 0.044 nan 8.210 nan 0.000 0.424 382 T N 4.822 119.391 114.554 0.026 0.000 2.855 382 T HA 0.463 4.811 4.350 -0.004 0.000 0.281 382 T C -0.750 173.995 174.700 0.075 0.000 1.007 382 T CA -0.482 61.633 62.100 0.026 0.000 1.009 382 T CB 2.456 71.317 68.868 -0.013 0.000 0.983 382 T HN 0.313 nan 8.240 nan 0.000 0.455 383 V N 3.914 123.910 119.914 0.135 0.000 2.555 383 V HA 0.606 4.724 4.120 -0.004 0.000 0.302 383 V C -0.752 175.461 176.094 0.198 0.000 1.038 383 V CA -0.898 61.512 62.300 0.183 0.000 0.887 383 V CB 1.525 33.502 31.823 0.257 0.000 0.991 383 V HN 0.778 nan 8.190 nan 0.000 0.434 384 R N 4.934 125.542 120.500 0.180 0.000 2.407 384 R HA 0.322 4.659 4.340 -0.004 0.000 0.303 384 R C 0.674 177.211 176.300 0.395 0.000 0.981 384 R CA -0.372 55.830 56.100 0.169 0.000 0.905 384 R CB 1.292 31.639 30.300 0.079 0.000 1.099 384 R HN 0.894 nan 8.270 nan 0.000 0.459 385 W N 0.987 122.312 121.300 0.042 0.000 2.321 385 W HA -0.281 4.377 4.660 -0.003 0.000 0.306 385 W C 2.214 178.750 176.519 0.028 0.000 1.217 385 W CA 1.031 58.398 57.345 0.036 0.000 1.257 385 W CB -0.136 29.344 29.460 0.033 0.000 1.145 385 W HN 0.641 nan 8.180 nan 0.000 0.509 386 S N 0.130 115.991 115.700 0.268 0.000 2.370 386 S HA -0.221 4.247 4.470 -0.004 0.000 0.226 386 S C 1.248 175.920 174.600 0.118 0.000 1.033 386 S CA 1.654 59.947 58.200 0.154 0.000 1.011 386 S CB -0.764 62.498 63.200 0.104 0.000 0.852 386 S HN 0.167 nan 8.310 nan 0.000 0.457 387 D N 1.736 122.208 120.400 0.120 0.000 2.219 387 D HA 0.047 4.685 4.640 -0.004 0.000 0.205 387 D C 1.717 178.065 176.300 0.080 0.000 0.970 387 D CA 0.720 54.771 54.000 0.085 0.000 0.851 387 D CB -0.270 40.575 40.800 0.074 0.000 0.943 387 D HN 0.425 nan 8.370 nan 0.000 0.488 388 L N -0.512 120.774 121.223 0.104 0.000 2.554 388 L HA 0.135 4.472 4.340 -0.004 0.000 0.226 388 L C 1.373 178.264 176.870 0.034 0.000 1.137 388 L CA 0.394 55.271 54.840 0.061 0.000 0.863 388 L CB -0.075 42.009 42.059 0.042 0.000 0.985 388 L HN 0.081 nan 8.230 nan 0.000 0.451 389 G N 0.644 109.475 108.800 0.051 0.000 2.149 389 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.235 389 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.235 389 G C -0.070 174.844 174.900 0.024 0.000 1.018 389 G CA -0.190 44.931 45.100 0.035 0.000 0.728 389 G HN 0.209 nan 8.290 nan 0.000 0.508 390 L N 0.828 122.073 121.223 0.037 0.000 2.334 390 L HA 0.699 5.037 4.340 -0.004 0.000 0.272 390 L C 1.417 178.345 176.870 0.096 0.000 1.020 390 L CA -0.569 54.283 54.840 0.020 0.000 0.812 390 L CB 1.666 43.675 42.059 -0.084 0.000 1.264 390 L HN 0.354 nan 8.230 nan 0.000 0.439 391 T N -2.268 112.338 114.554 0.086 0.000 2.766 391 T HA 0.123 4.471 4.350 -0.004 0.000 0.295 391 T C 0.417 175.244 174.700 0.211 0.000 1.024 391 T CA -0.721 61.450 62.100 0.118 0.000 1.018 391 T CB 0.323 69.239 68.868 0.081 0.000 1.002 391 T HN 0.393 nan 8.240 nan 0.000 0.532 392 N N 1.543 120.352 118.700 0.182 0.000 3.103 392 N HA 0.480 5.218 4.740 -0.004 0.000 0.305 392 N C -0.454 175.169 175.510 0.189 0.000 1.232 392 N CA -0.075 53.095 53.050 0.200 0.000 1.190 392 N CB -0.528 38.012 38.487 0.089 0.000 1.461 392 N HN 0.834 nan 8.380 nan 0.000 0.538 393 A N -0.368 122.611 122.820 0.265 0.000 2.423 393 A HA 0.586 4.904 4.320 -0.004 0.000 0.304 393 A C 0.187 177.935 177.584 0.272 0.000 1.104 393 A CA -0.724 51.428 52.037 0.191 0.000 0.757 393 A CB 1.170 20.240 19.000 0.115 0.000 1.313 393 A HN 0.224 nan 8.150 nan 0.000 0.423 394 S N -0.288 115.529 115.700 0.194 0.000 2.552 394 S HA 0.481 4.948 4.470 -0.004 0.000 0.289 394 S C 0.161 174.880 174.600 0.198 0.000 1.304 394 S CA 0.541 58.873 58.200 0.220 0.000 1.063 394 S CB -0.088 63.189 63.200 0.128 0.000 0.848 394 S HN 2.015 nan 8.310 nan 0.000 0.499 395 A N 3.979 126.965 122.820 0.276 0.000 2.587 395 A HA 0.707 5.025 4.320 -0.004 0.000 0.293 395 A C -0.485 177.181 177.584 0.136 0.000 1.087 395 A CA -0.799 51.287 52.037 0.083 0.000 0.692 395 A CB 1.608 20.459 19.000 -0.249 0.000 1.291 395 A HN 0.681 nan 8.150 nan 0.000 0.407 396 T N 1.146 115.712 114.554 0.020 0.000 2.795 396 T HA 0.542 4.890 4.350 -0.004 0.000 0.282 396 T C -0.345 174.340 174.700 -0.025 0.000 0.980 396 T CA -0.281 61.835 62.100 0.026 0.000 1.012 396 T CB 1.134 70.001 68.868 -0.003 0.000 0.936 396 T HN 0.545 nan 8.240 nan 0.000 0.457 397 V N 3.973 123.874 119.914 -0.021 0.000 2.427 397 V HA 0.584 4.702 4.120 -0.004 0.000 0.286 397 V C 0.239 176.239 176.094 -0.156 0.000 1.034 397 V CA -0.848 61.366 62.300 -0.144 0.000 0.893 397 V CB 1.380 33.003 31.823 -0.333 0.000 0.982 397 V HN 0.727 nan 8.190 nan 0.000 0.452 398 R N 2.541 122.950 120.500 -0.152 0.000 2.561 398 R HA 0.393 4.731 4.340 -0.004 0.000 0.297 398 R C -1.254 174.987 176.300 -0.098 0.000 0.969 398 R CA -0.603 55.434 56.100 -0.105 0.000 0.879 398 R CB 1.566 31.817 30.300 -0.081 0.000 1.178 398 R HN 0.795 nan 8.270 nan 0.000 0.445 399 D N 5.257 125.624 120.400 -0.056 0.000 2.313 399 D HA 0.114 4.752 4.640 -0.004 0.000 0.239 399 D C 0.852 177.141 176.300 -0.018 0.000 1.142 399 D CA -0.235 53.765 54.000 -0.001 0.000 0.847 399 D CB 1.284 42.120 40.800 0.060 0.000 1.082 399 D HN 0.607 nan 8.370 nan 0.000 0.480 400 L N 2.738 123.923 121.223 -0.063 0.000 2.492 400 L HA 0.049 4.387 4.340 -0.004 0.000 0.223 400 L C 1.338 177.970 176.870 -0.396 0.000 1.132 400 L CA 0.152 54.854 54.840 -0.231 0.000 0.850 400 L CB 0.008 41.884 42.059 -0.306 0.000 0.966 400 L HN 0.477 nan 8.230 nan 0.000 0.454 401 W N -0.320 120.984 121.300 0.005 0.000 2.588 401 W HA 0.129 4.786 4.660 -0.005 0.000 0.277 401 W C 2.555 179.077 176.519 0.005 0.000 1.221 401 W CA 0.532 57.880 57.345 0.005 0.000 1.355 401 W CB -0.039 29.425 29.460 0.006 0.000 1.083 401 W HN -0.046 nan 8.180 nan 0.000 0.581 402 A N 0.529 123.468 122.820 0.198 0.000 2.119 402 A HA -0.011 4.307 4.320 -0.004 0.000 0.217 402 A C 0.923 178.541 177.584 0.058 0.000 1.153 402 A CA 0.520 52.628 52.037 0.118 0.000 0.692 402 A CB -0.402 18.658 19.000 0.101 0.000 0.799 402 A HN 0.213 nan 8.150 nan 0.000 0.458 403 R N -0.862 119.648 120.500 0.016 0.000 3.264 403 R HA -0.176 4.162 4.340 -0.004 0.000 0.251 403 R C -0.222 176.073 176.300 -0.009 0.000 0.971 403 R CA 1.322 57.409 56.100 -0.022 0.000 0.658 403 R CB -2.724 27.562 30.300 -0.024 0.000 1.095 403 R HN 0.862 nan 8.270 nan 0.000 0.443 404 Q N 0.622 120.419 119.800 -0.004 0.000 2.284 404 Q HA 0.278 4.616 4.340 -0.004 0.000 0.269 404 Q C -1.106 174.891 176.000 -0.006 0.000 1.026 404 Q CA -0.751 55.054 55.803 0.004 0.000 0.831 404 Q CB 1.570 30.324 28.738 0.026 0.000 1.322 404 Q HN 0.150 nan 8.270 nan 0.000 0.419 405 N N 2.299 120.995 118.700 -0.007 0.000 2.468 405 N HA 0.049 4.787 4.740 -0.004 0.000 0.265 405 N C 0.453 175.968 175.510 0.009 0.000 1.199 405 N CA 0.223 53.266 53.050 -0.012 0.000 0.928 405 N CB 1.416 39.899 38.487 -0.006 0.000 1.059 405 N HN 0.512 nan 8.380 nan 0.000 0.467 406 V N -0.808 119.104 119.914 -0.003 0.000 3.319 406 V HA 0.610 4.727 4.120 -0.004 0.000 0.317 406 V C 0.835 176.999 176.094 0.116 0.000 1.411 406 V CA 0.096 62.431 62.300 0.059 0.000 1.112 406 V CB -0.499 31.375 31.823 0.085 0.000 1.031 406 V HN 0.741 nan 8.190 nan 0.000 0.448 407 G N 0.320 109.167 108.800 0.079 0.000 2.353 407 G HA2 0.374 4.332 3.960 -0.004 0.000 0.424 407 G HA3 0.374 4.332 3.960 -0.004 0.000 0.424 407 G C -0.510 174.460 174.900 0.117 0.000 1.320 407 G CA -0.025 45.144 45.100 0.115 0.000 0.995 407 G HN 1.174 nan 8.290 nan 0.000 0.580 408 T N -2.584 112.050 114.554 0.134 0.000 2.916 408 T HA 0.909 5.257 4.350 -0.004 0.000 0.292 408 T C -0.191 174.621 174.700 0.186 0.000 1.055 408 T CA 0.143 62.344 62.100 0.168 0.000 1.009 408 T CB 2.015 70.956 68.868 0.123 0.000 1.118 408 T HN 2.229 nan 8.240 nan 0.000 0.497 409 S N -0.833 115.026 115.700 0.265 0.000 2.547 409 S HA 0.638 5.106 4.470 -0.004 0.000 0.270 409 S C -0.051 174.675 174.600 0.210 0.000 1.150 409 S CA -0.196 58.070 58.200 0.109 0.000 0.850 409 S CB 1.151 64.270 63.200 -0.134 0.000 1.118 409 S HN 1.420 nan 8.310 nan 0.000 0.461 410 A N 1.580 124.406 122.820 0.011 0.000 2.387 410 A HA 0.376 4.693 4.320 -0.004 0.000 0.234 410 A C 1.278 178.709 177.584 -0.255 0.000 1.253 410 A CA 0.962 53.046 52.037 0.079 0.000 0.894 410 A CB -0.507 18.541 19.000 0.081 0.000 0.963 410 A HN 1.137 nan 8.150 nan 0.000 0.508 411 T N -5.540 108.563 114.554 -0.752 0.000 3.177 411 T HA 0.535 4.883 4.350 -0.004 0.000 0.262 411 T C 0.817 174.832 174.700 -1.143 0.000 0.959 411 T CA 0.847 62.514 62.100 -0.722 0.000 0.996 411 T CB 0.479 69.139 68.868 -0.347 0.000 1.185 411 T HN 1.298 nan 8.240 nan 0.000 0.486 412 G N -0.062 107.857 108.800 -1.468 0.000 2.342 412 G HA2 0.474 4.432 3.960 -0.004 0.000 0.297 412 G HA3 0.474 4.432 3.960 -0.004 0.000 0.297 412 G C -2.549 171.997 174.900 -0.590 0.000 1.313 412 G CA -0.722 43.713 45.100 -1.108 0.000 0.830 412 G HN 0.450 nan 8.290 nan 0.000 0.506 413 Y N -0.272 119.881 120.300 -0.245 0.000 2.544 413 Y HA 0.700 5.248 4.550 -0.003 0.000 0.342 413 Y C -0.802 175.105 175.900 0.012 0.000 1.062 413 Y CA -0.494 57.582 58.100 -0.039 0.000 1.023 413 Y CB 2.424 40.977 38.460 0.155 0.000 1.308 413 Y HN 0.704 nan 8.280 nan 0.000 0.457 414 T N 4.294 118.403 114.554 -0.741 0.000 2.886 414 T HA 0.891 5.238 4.350 -0.004 0.000 0.292 414 T C -1.248 173.068 174.700 -0.639 0.000 1.012 414 T CA -0.469 61.353 62.100 -0.462 0.000 0.982 414 T CB 1.353 70.054 68.868 -0.279 0.000 1.018 414 T HN 0.837 nan 8.240 nan 0.000 0.451 415 A N 1.637 124.313 122.820 -0.240 0.000 2.539 415 A HA 0.831 5.149 4.320 -0.004 0.000 0.296 415 A C -0.124 177.453 177.584 -0.012 0.000 1.073 415 A CA -0.788 51.194 52.037 -0.091 0.000 0.700 415 A CB 1.748 20.833 19.000 0.142 0.000 1.296 415 A HN 0.666 nan 8.150 nan 0.000 0.405 416 S N 0.139 115.839 115.700 -0.000 0.000 2.531 416 S HA 0.506 4.973 4.470 -0.004 0.000 0.279 416 S C -0.474 174.147 174.600 0.036 0.000 1.305 416 S CA -0.138 58.069 58.200 0.011 0.000 1.058 416 S CB -0.035 63.162 63.200 -0.004 0.000 0.899 416 S HN 0.945 nan 8.310 nan 0.000 0.493 417 V N 8.163 128.103 119.914 0.043 0.000 2.531 417 V HA 0.428 4.546 4.120 -0.004 0.000 0.301 417 V C -2.321 173.794 176.094 0.034 0.000 1.034 417 V CA -1.931 60.398 62.300 0.047 0.000 0.865 417 V CB 1.685 33.549 31.823 0.067 0.000 0.995 417 V HN 0.718 nan 8.190 nan 0.000 0.424 418 P HA 0.218 nan 4.420 nan 0.000 0.272 418 P C -0.233 177.072 177.300 0.008 0.000 1.230 418 P CA -0.129 62.969 63.100 -0.004 0.000 0.788 418 P CB 0.519 32.203 31.700 -0.028 0.000 0.949 419 A N 2.156 124.983 122.820 0.012 0.000 2.566 419 A HA 0.361 4.679 4.320 -0.004 0.000 0.245 419 A C 1.584 179.162 177.584 -0.010 0.000 1.056 419 A CA 0.837 52.887 52.037 0.021 0.000 0.757 419 A CB -1.694 17.318 19.000 0.020 0.000 0.979 419 A HN 0.895 nan 8.150 nan 0.000 0.508 420 G N 1.691 110.486 108.800 -0.007 0.000 2.189 420 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.267 420 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.267 420 G C 0.918 175.778 174.900 -0.067 0.000 0.975 420 G CA 0.883 45.960 45.100 -0.038 0.000 0.644 420 G HN 1.908 nan 8.290 nan 0.000 0.537 421 G N -0.846 107.924 108.800 -0.049 0.000 2.557 421 G HA2 0.879 4.836 3.960 -0.004 0.000 0.302 421 G HA3 0.879 4.836 3.960 -0.004 0.000 0.302 421 G C 0.037 174.916 174.900 -0.035 0.000 1.311 421 G CA 0.618 45.678 45.100 -0.066 0.000 1.030 421 G HN 1.744 nan 8.290 nan 0.000 0.509 422 S N -2.444 113.235 115.700 -0.035 0.000 2.570 422 S HA 0.670 5.138 4.470 -0.004 0.000 0.270 422 S C -1.469 173.159 174.600 0.048 0.000 1.149 422 S CA -0.700 57.508 58.200 0.014 0.000 0.837 422 S CB 1.891 65.091 63.200 0.000 0.000 1.124 422 S HN 0.764 nan 8.310 nan 0.000 0.465 423 V N 2.116 122.094 119.914 0.107 0.000 2.604 423 V HA 0.736 4.853 4.120 -0.004 0.000 0.305 423 V C -0.729 175.479 176.094 0.189 0.000 1.043 423 V CA -0.551 61.845 62.300 0.160 0.000 0.888 423 V CB 1.748 33.672 31.823 0.169 0.000 0.995 423 V HN 1.000 nan 8.190 nan 0.000 0.429 424 M N 6.428 126.173 119.600 0.241 0.000 2.243 424 M HA 0.740 5.218 4.480 -0.004 0.000 0.324 424 M C -1.636 174.729 176.300 0.108 0.000 1.031 424 M CA -0.022 55.391 55.300 0.189 0.000 0.949 424 M CB 1.077 33.822 32.600 0.241 0.000 1.615 424 M HN 0.517 nan 8.290 nan 0.000 0.430 425 L N 2.943 124.204 121.223 0.063 0.000 2.350 425 L HA 0.831 5.169 4.340 -0.004 0.000 0.260 425 L C -0.256 176.596 176.870 -0.029 0.000 1.015 425 L CA -0.967 53.871 54.840 -0.004 0.000 0.821 425 L CB 2.578 44.626 42.059 -0.019 0.000 1.370 425 L HN 0.802 nan 8.230 nan 0.000 0.416 426 T N -1.463 113.049 114.554 -0.071 0.000 2.918 426 T HA 0.750 5.098 4.350 -0.004 0.000 0.286 426 T C -0.669 173.957 174.700 -0.124 0.000 1.026 426 T CA -0.766 61.283 62.100 -0.085 0.000 1.031 426 T CB 2.007 70.824 68.868 -0.084 0.000 1.046 426 T HN 0.224 nan 8.240 nan 0.000 0.479 427 V N 3.201 123.016 119.914 -0.165 0.000 2.376 427 V HA 0.639 4.757 4.120 -0.004 0.000 0.287 427 V C 0.312 176.252 176.094 -0.257 0.000 1.015 427 V CA -0.618 61.518 62.300 -0.274 0.000 0.834 427 V CB 1.022 32.548 31.823 -0.494 0.000 1.001 427 V HN 1.304 nan 8.190 nan 0.000 0.428 428 T N 0.167 114.603 114.554 -0.196 0.000 2.916 428 T HA 0.707 5.055 4.350 -0.004 0.000 0.292 428 T C 0.831 175.458 174.700 -0.123 0.000 1.064 428 T CA -0.060 61.953 62.100 -0.145 0.000 1.011 428 T CB 1.845 70.655 68.868 -0.097 0.000 1.152 428 T HN 1.679 nan 8.240 nan 0.000 0.510 429 G N 0.100 108.842 108.800 -0.096 0.000 2.179 429 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.257 429 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.257 429 G C 0.552 175.407 174.900 -0.074 0.000 1.010 429 G CA 0.231 45.291 45.100 -0.067 0.000 0.736 429 G HN 1.298 nan 8.290 nan 0.000 0.513 430 G N -1.368 107.352 108.800 -0.132 0.000 2.563 430 G HA2 0.596 4.554 3.960 -0.004 0.000 0.283 430 G HA3 0.596 4.554 3.960 -0.004 0.000 0.283 430 G C -0.045 174.805 174.900 -0.082 0.000 1.309 430 G CA 0.464 45.477 45.100 -0.147 0.000 1.022 430 G HN 0.611 nan 8.290 nan 0.000 0.501 431 T N 1.166 115.688 114.554 -0.052 0.000 2.797 431 T HA 0.342 4.690 4.350 -0.004 0.000 0.279 431 T C -0.342 174.347 174.700 -0.020 0.000 0.991 431 T CA -0.467 61.622 62.100 -0.019 0.000 0.979 431 T CB 1.637 70.514 68.868 0.015 0.000 0.943 431 T HN 0.371 nan 8.240 nan 0.000 0.444 432 E N 1.912 122.101 120.200 -0.018 0.000 2.392 432 E HA 0.325 4.673 4.350 -0.004 0.000 0.264 432 E C 0.395 177.000 176.600 0.008 0.000 1.024 432 E CA -0.177 56.216 56.400 -0.011 0.000 0.903 432 E CB 0.736 30.430 29.700 -0.010 0.000 0.963 432 E HN 0.785 nan 8.360 nan 0.000 0.432 433 A N 2.337 125.167 122.820 0.016 0.000 2.466 433 A HA 0.323 4.640 4.320 -0.004 0.000 0.238 433 A C 0.347 177.945 177.584 0.023 0.000 1.074 433 A CA 0.284 52.338 52.037 0.028 0.000 0.774 433 A CB 0.199 19.220 19.000 0.035 0.000 1.015 433 A HN 0.653 nan 8.150 nan 0.000 0.498 434 A N 1.180 124.015 122.820 0.024 0.000 2.548 434 A HA 0.482 4.799 4.320 -0.004 0.000 0.247 434 A C 0.891 178.487 177.584 0.020 0.000 1.067 434 A CA 0.557 52.605 52.037 0.018 0.000 0.757 434 A CB -0.607 18.404 19.000 0.018 0.000 0.996 434 A HN 1.709 nan 8.150 nan 0.000 0.504 435 G N 0.676 109.484 108.800 0.014 0.000 2.601 435 G HA2 0.616 4.574 3.960 -0.004 0.000 0.317 435 G HA3 0.616 4.574 3.960 -0.004 0.000 0.317 435 G C 0.064 174.967 174.900 0.006 0.000 1.246 435 G CA -0.236 44.878 45.100 0.022 0.000 1.012 435 G HN 1.245 nan 8.290 nan 0.000 0.494 436 G N -1.226 107.591 108.800 0.028 0.000 2.470 436 G HA2 0.694 4.652 3.960 -0.004 0.000 0.320 436 G HA3 0.694 4.652 3.960 -0.004 0.000 0.320 436 G C -0.531 174.284 174.900 -0.142 0.000 1.245 436 G CA 0.098 45.149 45.100 -0.082 0.000 0.935 436 G HN 0.995 nan 8.290 nan 0.000 0.476 437 A N 1.788 124.414 122.820 -0.323 0.000 2.304 437 A HA 0.779 5.097 4.320 -0.004 0.000 0.323 437 A C -1.483 175.839 177.584 -0.436 0.000 1.195 437 A CA -0.597 51.312 52.037 -0.213 0.000 0.826 437 A CB 0.751 19.691 19.000 -0.101 0.000 1.184 437 A HN 0.659 nan 8.150 nan 0.000 0.496 438 Y N 1.365 121.683 120.300 0.031 0.000 2.331 438 Y HA 0.547 5.095 4.550 -0.004 0.000 0.334 438 Y C 0.742 176.747 175.900 0.174 0.000 0.960 438 Y CA -0.378 57.783 58.100 0.102 0.000 1.130 438 Y CB 1.700 40.239 38.460 0.132 0.000 1.164 438 Y HN 0.897 nan 8.280 nan 0.000 0.458 439 A N 2.271 125.250 122.820 0.265 0.000 2.386 439 A HA 0.603 4.921 4.320 -0.004 0.000 0.246 439 A C 0.489 178.241 177.584 0.280 0.000 1.089 439 A CA -0.116 52.041 52.037 0.200 0.000 0.790 439 A CB -0.152 18.914 19.000 0.111 0.000 1.042 439 A HN 0.971 nan 8.150 nan 0.000 0.497 440 A N 0.733 123.673 122.820 0.200 0.000 2.587 440 A HA 0.414 4.732 4.320 -0.004 0.000 0.235 440 A C 0.766 178.377 177.584 0.045 0.000 1.044 440 A CA 1.200 53.336 52.037 0.165 0.000 0.754 440 A CB -0.456 18.601 19.000 0.096 0.000 0.968 440 A HN 1.379 nan 8.150 nan 0.000 0.509 441 T N 0.599 115.097 114.554 -0.094 0.000 2.902 441 T HA 0.443 4.791 4.350 -0.004 0.000 0.283 441 T C 1.069 175.690 174.700 -0.131 0.000 1.009 441 T CA -0.004 61.960 62.100 -0.227 0.000 1.051 441 T CB 0.727 69.240 68.868 -0.591 0.000 0.999 441 T HN 1.035 nan 8.240 nan 0.000 0.474 442 S N 1.495 117.133 115.700 -0.103 0.000 2.577 442 S HA 0.116 4.584 4.470 -0.004 0.000 0.219 442 S C 1.096 175.646 174.600 -0.083 0.000 0.962 442 S CA 0.114 58.272 58.200 -0.071 0.000 0.921 442 S CB -0.267 62.906 63.200 -0.046 0.000 0.789 442 S HN 0.879 nan 8.310 nan 0.000 0.497 443 T N -2.750 111.729 114.554 -0.126 0.000 3.209 443 T HA 0.509 4.857 4.350 -0.004 0.000 0.295 443 T C 1.278 175.903 174.700 -0.126 0.000 0.977 443 T CA 0.056 62.089 62.100 -0.111 0.000 0.922 443 T CB 0.034 68.840 68.868 -0.102 0.000 1.152 443 T HN 0.613 nan 8.240 nan 0.000 0.527 444 G N 2.077 110.787 108.800 -0.150 0.000 2.380 444 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.298 444 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.298 444 G C 0.054 174.876 174.900 -0.130 0.000 0.989 444 G CA 0.607 45.635 45.100 -0.120 0.000 0.836 444 G HN 0.783 nan 8.290 nan 0.000 0.511 445 R N -0.787 119.557 120.500 -0.260 0.000 2.483 445 R HA 0.530 4.868 4.340 -0.004 0.000 0.303 445 R C -1.147 174.952 176.300 -0.335 0.000 0.987 445 R CA -0.806 55.186 56.100 -0.180 0.000 0.881 445 R CB 0.896 31.133 30.300 -0.104 0.000 1.177 445 R HN 0.143 nan 8.270 nan 0.000 0.451 446 Y N 2.391 122.672 120.300 -0.031 0.000 2.335 446 Y HA 0.290 4.838 4.550 -0.004 0.000 0.339 446 Y C 0.699 176.543 175.900 -0.092 0.000 0.987 446 Y CA -0.295 57.771 58.100 -0.057 0.000 1.140 446 Y CB 2.019 40.418 38.460 -0.100 0.000 1.173 446 Y HN 0.519 nan 8.280 nan 0.000 0.486 447 T N -1.637 112.945 114.554 0.047 0.000 2.940 447 T HA 0.614 4.961 4.350 -0.004 0.000 0.288 447 T C 0.860 175.578 174.700 0.031 0.000 1.045 447 T CA -0.534 61.577 62.100 0.017 0.000 1.018 447 T CB 1.596 70.476 68.868 0.019 0.000 1.151 447 T HN 1.079 nan 8.240 nan 0.000 0.529 448 G N -0.009 108.811 108.800 0.033 0.000 2.179 448 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.257 448 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.257 448 G C 0.082 175.035 174.900 0.088 0.000 1.010 448 G CA 0.046 45.196 45.100 0.085 0.000 0.736 448 G HN 1.118 nan 8.290 nan 0.000 0.513 449 V N 1.140 120.992 119.914 -0.103 0.000 2.521 449 V HA 0.427 4.545 4.120 -0.004 0.000 0.286 449 V C 0.937 177.023 176.094 -0.013 0.000 1.034 449 V CA 0.727 62.859 62.300 -0.279 0.000 1.045 449 V CB 1.256 32.810 31.823 -0.448 0.000 0.974 449 V HN 0.342 nan 8.190 nan 0.000 0.480 450 T N 4.771 119.408 114.554 0.138 0.000 2.794 450 T HA 0.722 5.069 4.350 -0.004 0.000 0.280 450 T C -0.078 174.681 174.700 0.099 0.000 0.987 450 T CA -0.277 61.903 62.100 0.134 0.000 0.993 450 T CB 1.557 70.531 68.868 0.177 0.000 0.939 450 T HN 0.932 nan 8.240 nan 0.000 0.449 451 A N 1.476 124.335 122.820 0.066 0.000 2.374 451 A HA 0.781 5.099 4.320 -0.004 0.000 0.305 451 A C 1.061 178.675 177.584 0.050 0.000 1.053 451 A CA -0.557 51.512 52.037 0.054 0.000 0.726 451 A CB 1.053 20.076 19.000 0.037 0.000 1.229 451 A HN 0.907 nan 8.150 nan 0.000 0.431 452 A N 1.299 124.148 122.820 0.048 0.000 1.969 452 A HA 0.326 4.644 4.320 -0.004 0.000 0.218 452 A C 1.282 178.891 177.584 0.042 0.000 1.169 452 A CA 1.902 53.966 52.037 0.044 0.000 0.635 452 A CB -0.198 18.828 19.000 0.043 0.000 0.810 452 A HN 1.594 nan 8.150 nan 0.000 0.445 453 S N -2.190 113.534 115.700 0.040 0.000 2.588 453 S HA 0.486 4.954 4.470 -0.004 0.000 0.275 453 S C -0.357 174.263 174.600 0.034 0.000 1.130 453 S CA -0.407 57.816 58.200 0.039 0.000 0.855 453 S CB 1.242 64.466 63.200 0.039 0.000 1.116 453 S HN 0.208 nan 8.310 nan 0.000 0.472 454 T N 2.864 117.440 114.554 0.035 0.000 2.902 454 T HA 0.559 4.907 4.350 -0.004 0.000 0.301 454 T C 0.584 175.293 174.700 0.015 0.000 1.012 454 T CA 0.945 63.061 62.100 0.027 0.000 1.151 454 T CB 0.098 68.987 68.868 0.035 0.000 0.946 454 T HN 1.229 nan 8.240 nan 0.000 0.542 455 G N 1.735 110.537 108.800 0.004 0.000 2.343 455 G HA2 0.332 4.290 3.960 -0.004 0.000 0.289 455 G HA3 0.332 4.290 3.960 -0.004 0.000 0.289 455 G C -1.970 172.927 174.900 -0.006 0.000 1.295 455 G CA -1.095 44.002 45.100 -0.006 0.000 0.869 455 G HN 0.702 nan 8.290 nan 0.000 0.522 456 L N 1.257 122.476 121.223 -0.006 0.000 2.350 456 L HA 0.624 4.962 4.340 -0.004 0.000 0.275 456 L C 0.100 176.972 176.870 0.003 0.000 1.099 456 L CA -0.506 54.331 54.840 -0.004 0.000 0.808 456 L CB 0.962 43.017 42.059 -0.007 0.000 1.149 456 L HN 0.590 nan 8.230 nan 0.000 0.442 457 N N 2.627 121.327 118.700 0.001 0.000 2.229 457 N HA 0.432 5.170 4.740 -0.004 0.000 0.298 457 N C -1.549 173.961 175.510 -0.001 0.000 1.114 457 N CA -0.599 52.454 53.050 0.004 0.000 0.776 457 N CB 2.463 40.952 38.487 0.003 0.000 1.501 457 N HN 0.234 nan 8.380 nan 0.000 0.474 458 V N 1.914 121.829 119.914 0.002 0.000 2.432 458 V HA 0.307 4.425 4.120 -0.004 0.000 0.275 458 V C 0.068 176.156 176.094 -0.010 0.000 1.043 458 V CA -0.520 61.778 62.300 -0.004 0.000 0.925 458 V CB 1.360 33.184 31.823 0.001 0.000 0.985 458 V HN 0.320 nan 8.190 nan 0.000 0.466 459 V N 4.193 124.091 119.914 -0.028 0.000 2.409 459 V HA 0.424 4.542 4.120 -0.004 0.000 0.291 459 V C -0.614 175.458 176.094 -0.037 0.000 1.020 459 V CA -0.785 61.491 62.300 -0.041 0.000 0.848 459 V CB 1.806 33.583 31.823 -0.076 0.000 0.990 459 V HN 0.801 nan 8.190 nan 0.000 0.430 460 D N 3.878 124.267 120.400 -0.018 0.000 2.317 460 D HA 0.366 5.004 4.640 -0.004 0.000 0.234 460 D C -0.368 175.939 176.300 0.011 0.000 1.112 460 D CA -0.095 53.907 54.000 0.004 0.000 0.840 460 D CB 2.187 42.999 40.800 0.020 0.000 1.078 460 D HN 0.250 nan 8.370 nan 0.000 0.486 461 V N 2.173 122.116 119.914 0.048 0.000 2.333 461 V HA 0.464 4.582 4.120 -0.004 0.000 0.274 461 V C 0.559 176.804 176.094 0.251 0.000 1.028 461 V CA -0.873 61.486 62.300 0.097 0.000 0.851 461 V CB 1.032 32.931 31.823 0.126 0.000 1.000 461 V HN 0.632 nan 8.190 nan 0.000 0.456 462 A N 6.154 129.094 122.820 0.200 0.000 2.363 462 A HA 0.799 5.117 4.320 -0.004 0.000 0.270 462 A C -0.618 177.159 177.584 0.323 0.000 1.121 462 A CA -0.079 52.094 52.037 0.227 0.000 0.800 462 A CB 0.276 19.344 19.000 0.114 0.000 1.052 462 A HN 1.259 nan 8.150 nan 0.000 0.493 463 Y N -1.260 119.084 120.300 0.074 0.000 2.713 463 Y HA 0.710 5.258 4.550 -0.004 0.000 0.335 463 Y C -0.760 175.155 175.900 0.025 0.000 1.222 463 Y CA -1.051 57.065 58.100 0.026 0.000 1.061 463 Y CB 0.551 38.997 38.460 -0.023 0.000 1.314 463 Y HN 0.456 nan 8.280 nan 0.000 0.453 464 T N 2.820 117.302 114.554 -0.120 0.000 2.848 464 T HA 0.383 4.731 4.350 -0.004 0.000 0.285 464 T C -1.442 173.273 174.700 0.024 0.000 0.995 464 T CA -0.678 61.304 62.100 -0.197 0.000 0.970 464 T CB 0.990 69.801 68.868 -0.095 0.000 0.976 464 T HN 0.679 nan 8.240 nan 0.000 0.441 465 N N 2.657 121.371 118.700 0.023 0.000 2.716 465 N HA 0.179 4.917 4.740 -0.004 0.000 0.253 465 N C -0.713 174.838 175.510 0.069 0.000 1.170 465 N CA -0.507 52.633 53.050 0.150 0.000 0.807 465 N CB 0.463 39.160 38.487 0.350 0.000 1.183 465 N HN 0.358 nan 8.380 nan 0.000 0.524 466 N N 1.759 120.479 118.700 0.033 0.000 3.052 466 N HA 0.096 4.833 4.740 -0.004 0.000 0.302 466 N C -0.720 174.807 175.510 0.028 0.000 1.332 466 N CA 0.035 53.095 53.050 0.018 0.000 1.129 466 N CB -0.018 38.470 38.487 0.001 0.000 1.436 466 N HN 0.629 nan 8.380 nan 0.000 0.536 467 T N -4.122 110.459 114.554 0.045 0.000 2.858 467 T HA 0.332 4.680 4.350 -0.004 0.000 0.285 467 T C 1.178 175.907 174.700 0.048 0.000 1.052 467 T CA -0.333 61.793 62.100 0.043 0.000 1.009 467 T CB 0.744 69.641 68.868 0.048 0.000 1.241 467 T HN 0.021 nan 8.240 nan 0.000 0.542 468 S N -0.145 115.581 115.700 0.043 0.000 2.496 468 S HA 0.239 4.707 4.470 -0.004 0.000 0.224 468 S C 0.634 175.266 174.600 0.052 0.000 0.996 468 S CA -0.240 57.985 58.200 0.042 0.000 0.927 468 S CB -0.318 62.902 63.200 0.033 0.000 0.774 468 S HN 0.677 nan 8.310 nan 0.000 0.524 469 S N 1.055 116.792 115.700 0.061 0.000 2.542 469 S HA 0.782 5.250 4.470 -0.004 0.000 0.293 469 S C -0.195 174.460 174.600 0.091 0.000 1.089 469 S CA -0.675 57.566 58.200 0.069 0.000 0.961 469 S CB 1.658 64.894 63.200 0.060 0.000 1.062 469 S HN 0.616 nan 8.310 nan 0.000 0.483 470 A N 2.438 125.314 122.820 0.094 0.000 2.531 470 A HA 0.386 4.703 4.320 -0.004 0.000 0.236 470 A C 0.263 177.922 177.584 0.125 0.000 1.062 470 A CA 0.297 52.404 52.037 0.117 0.000 0.760 470 A CB 0.041 19.091 19.000 0.084 0.000 0.995 470 A HN 0.765 nan 8.150 nan 0.000 0.501 471 R N 0.161 120.761 120.500 0.166 0.000 2.711 471 R HA 0.619 4.957 4.340 -0.004 0.000 0.284 471 R C -0.305 176.140 176.300 0.241 0.000 0.968 471 R CA -0.322 55.873 56.100 0.159 0.000 0.924 471 R CB 2.020 32.389 30.300 0.115 0.000 1.162 471 R HN 0.845 nan 8.270 nan 0.000 0.465 472 T N -1.355 113.319 114.554 0.200 0.000 2.918 472 T HA 0.822 5.169 4.350 -0.004 0.000 0.286 472 T C -0.385 174.448 174.700 0.220 0.000 1.026 472 T CA -0.839 61.403 62.100 0.237 0.000 1.031 472 T CB 1.988 70.960 68.868 0.173 0.000 1.046 472 T HN 0.625 nan 8.240 nan 0.000 0.479 473 A N 1.390 124.377 122.820 0.278 0.000 2.469 473 A HA 0.763 5.081 4.320 -0.004 0.000 0.299 473 A C 0.022 177.684 177.584 0.129 0.000 1.098 473 A CA -0.957 51.198 52.037 0.197 0.000 0.737 473 A CB 1.404 20.569 19.000 0.275 0.000 1.312 473 A HN 0.844 nan 8.150 nan 0.000 0.414 474 T N 1.616 116.215 114.554 0.075 0.000 2.771 474 T HA 0.459 4.807 4.350 -0.004 0.000 0.291 474 T C -0.502 174.224 174.700 0.044 0.000 0.954 474 T CA 0.123 62.248 62.100 0.041 0.000 1.045 474 T CB 0.421 69.300 68.868 0.018 0.000 0.917 474 T HN 0.573 nan 8.240 nan 0.000 0.484 475 L N 3.976 125.212 121.223 0.022 0.000 2.307 475 L HA 0.559 4.897 4.340 -0.004 0.000 0.284 475 L C -0.434 176.437 176.870 0.002 0.000 1.023 475 L CA -0.270 54.577 54.840 0.012 0.000 0.810 475 L CB 1.581 43.620 42.059 -0.034 0.000 1.231 475 L HN 0.625 nan 8.230 nan 0.000 0.423 476 Q N 3.812 123.618 119.800 0.010 0.000 2.310 476 Q HA 0.551 4.889 4.340 -0.004 0.000 0.270 476 Q C -1.791 174.214 176.000 0.009 0.000 1.025 476 Q CA -0.748 55.059 55.803 0.007 0.000 0.772 476 Q CB 1.986 30.730 28.738 0.010 0.000 1.253 476 Q HN 0.611 nan 8.270 nan 0.000 0.450 477 V N 5.571 125.486 119.914 0.002 0.000 2.385 477 V HA 0.238 4.356 4.120 -0.004 0.000 0.269 477 V C 0.367 176.467 176.094 0.010 0.000 1.043 477 V CA -0.433 61.867 62.300 0.000 0.000 0.906 477 V CB 0.611 32.429 31.823 -0.009 0.000 0.995 477 V HN 0.981 nan 8.190 nan 0.000 0.467 478 N N 4.280 122.988 118.700 0.013 0.000 1.149 478 N HA -0.230 4.507 4.740 -0.004 0.000 0.118 478 N C 1.250 176.779 175.510 0.032 0.000 0.756 478 N CA 1.915 54.979 53.050 0.023 0.000 0.861 478 N CB -1.095 37.409 38.487 0.028 0.000 1.099 478 N HN 0.916 nan 8.380 nan 0.000 0.597 479 G N 0.534 109.363 108.800 0.048 0.000 3.609 479 G HA2 0.249 4.206 3.960 -0.004 0.000 0.280 479 G HA3 0.249 4.206 3.960 -0.004 0.000 0.280 479 G C 0.301 175.238 174.900 0.062 0.000 1.155 479 G CA -0.021 45.117 45.100 0.064 0.000 0.876 479 G HN 0.387 nan 8.290 nan 0.000 0.535 480 Q N 0.175 119.996 119.800 0.035 0.000 2.407 480 Q HA 0.287 4.625 4.340 -0.004 0.000 0.214 480 Q C 0.153 176.150 176.000 -0.006 0.000 1.043 480 Q CA -0.104 55.705 55.803 0.010 0.000 0.983 480 Q CB 0.483 29.223 28.738 0.003 0.000 1.211 480 Q HN 0.124 nan 8.270 nan 0.000 0.564 481 T N 1.271 115.804 114.554 -0.035 0.000 2.928 481 T HA 0.227 4.574 4.350 -0.004 0.000 0.305 481 T C -0.037 174.644 174.700 -0.031 0.000 1.035 481 T CA -0.314 61.758 62.100 -0.047 0.000 1.145 481 T CB 0.469 69.290 68.868 -0.079 0.000 0.963 481 T HN 0.596 nan 8.240 nan 0.000 0.545 482 A N 2.985 125.787 122.820 -0.030 0.000 2.332 482 A HA 0.605 4.922 4.320 -0.004 0.000 0.258 482 A C 0.665 178.228 177.584 -0.035 0.000 1.087 482 A CA -0.391 51.633 52.037 -0.023 0.000 0.802 482 A CB 0.543 19.532 19.000 -0.018 0.000 1.042 482 A HN 0.777 nan 8.150 nan 0.000 0.489 483 T N -0.487 114.056 114.554 -0.019 0.000 2.906 483 T HA 0.602 4.949 4.350 -0.004 0.000 0.295 483 T C -0.398 174.304 174.700 0.003 0.000 1.075 483 T CA -0.315 61.780 62.100 -0.009 0.000 1.005 483 T CB 1.251 70.174 68.868 0.092 0.000 1.136 483 T HN 0.647 nan 8.240 nan 0.000 0.498 484 T N 2.423 116.972 114.554 -0.009 0.000 2.837 484 T HA 0.621 4.968 4.350 -0.004 0.000 0.285 484 T C -0.626 174.183 174.700 0.181 0.000 0.984 484 T CA -0.441 61.667 62.100 0.013 0.000 1.049 484 T CB 1.058 69.858 68.868 -0.113 0.000 0.947 484 T HN 0.451 nan 8.240 nan 0.000 0.472 485 V N 2.501 122.482 119.914 0.110 0.000 2.540 485 V HA 0.564 4.682 4.120 -0.004 0.000 0.302 485 V C 0.091 176.133 176.094 -0.087 0.000 1.035 485 V CA -0.820 61.460 62.300 -0.033 0.000 0.873 485 V CB 2.009 33.624 31.823 -0.347 0.000 0.992 485 V HN 0.893 nan 8.190 nan 0.000 0.428 486 S N 3.960 119.568 115.700 -0.153 0.000 2.489 486 S HA 0.730 5.198 4.470 -0.004 0.000 0.291 486 S C -1.071 173.234 174.600 -0.491 0.000 1.151 486 S CA -0.358 57.735 58.200 -0.178 0.000 1.082 486 S CB 0.334 63.434 63.200 -0.167 0.000 1.019 486 S HN 0.418 nan 8.310 nan 0.000 0.492 487 F N 5.545 125.409 119.950 -0.144 0.000 2.359 487 F HA 0.411 4.936 4.527 -0.004 0.000 0.369 487 F C -2.120 173.678 175.800 -0.002 0.000 1.084 487 F CA -1.993 55.834 58.000 -0.288 0.000 1.096 487 F CB 1.376 40.044 39.000 -0.553 0.000 1.335 487 F HN 0.381 nan 8.300 nan 0.000 0.457 488 P HA 0.097 nan 4.420 nan 0.000 0.271 488 P C -2.531 174.939 177.300 0.283 0.000 1.233 488 P CA -1.144 62.074 63.100 0.197 0.000 0.789 488 P CB 0.079 31.861 31.700 0.137 0.000 0.951 489 P HA -0.052 nan 4.420 nan 0.000 0.261 489 P C 0.741 178.103 177.300 0.102 0.000 1.173 489 P CA 0.841 64.022 63.100 0.135 0.000 0.760 489 P CB 0.019 31.769 31.700 0.084 0.000 0.783 490 T N -0.054 114.527 114.554 0.045 0.000 2.971 490 T HA 0.411 4.758 4.350 -0.004 0.000 0.252 490 T C 0.954 175.629 174.700 -0.041 0.000 1.022 490 T CA 0.399 62.469 62.100 -0.050 0.000 0.980 490 T CB -0.502 68.234 68.868 -0.221 0.000 1.044 490 T HN 0.649 nan 8.240 nan 0.000 0.501 491 G N 1.210 110.000 108.800 -0.016 0.000 2.642 491 G HA2 0.044 4.002 3.960 -0.004 0.000 0.231 491 G HA3 0.044 4.002 3.960 -0.004 0.000 0.231 491 G C 0.953 175.834 174.900 -0.032 0.000 1.338 491 G CA -0.070 45.020 45.100 -0.017 0.000 0.883 491 G HN 1.052 nan 8.290 nan 0.000 0.570 492 A N -0.549 122.254 122.820 -0.027 0.000 2.014 492 A HA 0.493 4.811 4.320 -0.004 0.000 0.218 492 A C 1.838 179.396 177.584 -0.044 0.000 1.163 492 A CA 2.388 54.408 52.037 -0.029 0.000 0.652 492 A CB -0.589 18.399 19.000 -0.019 0.000 0.808 492 A HN 2.438 nan 8.150 nan 0.000 0.449 493 S N -0.609 115.060 115.700 -0.052 0.000 2.525 493 S HA 0.720 5.187 4.470 -0.004 0.000 0.290 493 S C 0.136 174.675 174.600 -0.103 0.000 1.152 493 S CA -0.266 57.897 58.200 -0.061 0.000 1.072 493 S CB 1.405 64.579 63.200 -0.044 0.000 1.027 493 S HN 0.982 nan 8.310 nan 0.000 0.500 494 A N 2.524 125.277 122.820 -0.110 0.000 2.448 494 A HA 0.662 4.979 4.320 -0.004 0.000 0.239 494 A C 0.802 178.277 177.584 -0.182 0.000 1.080 494 A CA 0.208 52.141 52.037 -0.175 0.000 0.779 494 A CB -0.561 18.376 19.000 -0.106 0.000 1.026 494 A HN 1.592 nan 8.150 nan 0.000 0.499 495 G N -1.241 107.386 108.800 -0.288 0.000 2.788 495 G HA2 0.684 4.642 3.960 -0.004 0.000 0.293 495 G HA3 0.684 4.642 3.960 -0.004 0.000 0.293 495 G C -0.564 174.320 174.900 -0.026 0.000 1.392 495 G CA 0.228 45.239 45.100 -0.150 0.000 0.810 495 G HN 1.437 nan 8.290 nan 0.000 0.508 496 T N -2.306 112.320 114.554 0.120 0.000 2.908 496 T HA 0.756 5.104 4.350 -0.004 0.000 0.290 496 T C -0.111 174.757 174.700 0.281 0.000 1.034 496 T CA -0.355 61.898 62.100 0.255 0.000 1.010 496 T CB 1.422 70.368 68.868 0.131 0.000 1.068 496 T HN 1.534 nan 8.240 nan 0.000 0.481 497 V N -0.711 119.348 119.914 0.242 0.000 3.019 497 V HA 0.906 5.024 4.120 -0.004 0.000 0.317 497 V C -0.271 175.812 176.094 -0.018 0.000 1.094 497 V CA -0.895 61.430 62.300 0.041 0.000 1.000 497 V CB 1.682 33.411 31.823 -0.156 0.000 1.060 497 V HN 1.044 nan 8.190 nan 0.000 0.443 498 S N 1.085 116.756 115.700 -0.048 0.000 2.503 498 S HA 0.873 5.341 4.470 -0.004 0.000 0.301 498 S C -0.358 174.193 174.600 -0.082 0.000 1.087 498 S CA -0.447 57.724 58.200 -0.048 0.000 1.042 498 S CB 1.630 64.820 63.200 -0.017 0.000 1.043 498 S HN 1.534 nan 8.310 nan 0.000 0.489 499 V N 0.008 119.865 119.914 -0.094 0.000 2.962 499 V HA 0.678 4.796 4.120 -0.004 0.000 0.313 499 V C -0.919 175.151 176.094 -0.041 0.000 1.099 499 V CA -1.024 61.212 62.300 -0.107 0.000 0.971 499 V CB 1.778 33.435 31.823 -0.277 0.000 1.028 499 V HN 0.828 nan 8.190 nan 0.000 0.430 500 E N 1.467 121.673 120.200 0.011 0.000 2.175 500 E HA 0.669 5.017 4.350 -0.004 0.000 0.278 500 E C -0.735 175.870 176.600 0.008 0.000 0.969 500 E CA -0.679 55.728 56.400 0.012 0.000 0.796 500 E CB 2.185 31.900 29.700 0.025 0.000 1.104 500 E HN 0.952 nan 8.360 nan 0.000 0.395 501 V N -0.293 119.616 119.914 -0.009 0.000 2.962 501 V HA 0.625 4.743 4.120 -0.004 0.000 0.313 501 V C -0.447 175.642 176.094 -0.009 0.000 1.099 501 V CA -0.869 61.424 62.300 -0.012 0.000 0.971 501 V CB 2.026 33.831 31.823 -0.032 0.000 1.028 501 V HN 0.524 nan 8.190 nan 0.000 0.430 502 S N 3.228 118.923 115.700 -0.007 0.000 2.457 502 S HA 0.800 5.268 4.470 -0.004 0.000 0.289 502 S C -0.682 173.913 174.600 -0.008 0.000 1.163 502 S CA -0.556 57.638 58.200 -0.011 0.000 1.078 502 S CB 0.082 63.273 63.200 -0.016 0.000 0.987 502 S HN 0.711 nan 8.310 nan 0.000 0.482 503 L N 3.139 124.359 121.223 -0.005 0.000 2.341 503 L HA 0.552 4.889 4.340 -0.004 0.000 0.267 503 L C -0.032 176.844 176.870 0.010 0.000 1.009 503 L CA -0.891 53.949 54.840 0.000 0.000 0.819 503 L CB 2.370 44.428 42.059 -0.002 0.000 1.323 503 L HN 0.504 nan 8.230 nan 0.000 0.425 504 S N 0.739 116.450 115.700 0.018 0.000 2.554 504 S HA 0.220 4.688 4.470 -0.004 0.000 0.278 504 S C -0.238 174.382 174.600 0.032 0.000 1.242 504 S CA -0.601 57.616 58.200 0.029 0.000 1.051 504 S CB 1.305 64.527 63.200 0.037 0.000 0.986 504 S HN 0.417 nan 8.310 nan 0.000 0.502 505 K N 1.583 122.006 120.400 0.038 0.000 2.530 505 K HA 0.261 4.579 4.320 -0.004 0.000 0.280 505 K C 0.801 177.426 176.600 0.041 0.000 1.004 505 K CA 1.102 57.413 56.287 0.040 0.000 1.071 505 K CB -0.368 32.159 32.500 0.044 0.000 0.876 505 K HN 0.908 nan 8.250 nan 0.000 0.487 506 G N 1.643 110.469 108.800 0.043 0.000 2.428 506 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.202 506 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.202 506 G C -0.247 174.683 174.900 0.049 0.000 1.247 506 G CA -0.106 45.021 45.100 0.044 0.000 1.020 506 G HN 0.863 nan 8.290 nan 0.000 0.529 507 S N -1.405 114.324 115.700 0.049 0.000 2.843 507 S HA 0.638 5.105 4.470 -0.004 0.000 0.249 507 S C 1.033 175.660 174.600 0.045 0.000 1.047 507 S CA 0.987 59.222 58.200 0.059 0.000 1.042 507 S CB 1.035 64.281 63.200 0.077 0.000 0.936 507 S HN 2.163 nan 8.310 nan 0.000 0.531 508 A N 1.590 124.430 122.820 0.033 0.000 2.460 508 A HA 0.350 4.668 4.320 -0.004 0.000 0.258 508 A C 0.367 177.960 177.584 0.015 0.000 1.300 508 A CA -0.583 51.470 52.037 0.026 0.000 0.913 508 A CB -0.147 18.870 19.000 0.028 0.000 1.031 508 A HN 0.509 nan 8.150 nan 0.000 0.512 509 N N 1.001 119.703 118.700 0.003 0.000 2.520 509 N HA 0.235 4.973 4.740 -0.004 0.000 0.273 509 N C -0.739 174.753 175.510 -0.030 0.000 1.155 509 N CA 0.646 53.687 53.050 -0.014 0.000 0.967 509 N CB 1.036 39.505 38.487 -0.030 0.000 1.092 509 N HN 0.097 nan 8.380 nan 0.000 0.457 510 T N 2.153 116.698 114.554 -0.015 0.000 2.824 510 T HA 0.436 4.784 4.350 -0.004 0.000 0.282 510 T C -0.275 174.427 174.700 0.003 0.000 0.993 510 T CA -0.518 61.578 62.100 -0.006 0.000 0.967 510 T CB 1.190 70.062 68.868 0.007 0.000 0.960 510 T HN 0.132 nan 8.240 nan 0.000 0.441 511 L N 3.023 124.265 121.223 0.031 0.000 2.294 511 L HA 0.716 5.054 4.340 -0.004 0.000 0.283 511 L C 0.013 176.949 176.870 0.108 0.000 1.015 511 L CA -0.393 54.480 54.840 0.056 0.000 0.831 511 L CB 1.194 43.274 42.059 0.036 0.000 1.217 511 L HN 0.820 nan 8.230 nan 0.000 0.420 512 A N 5.262 128.120 122.820 0.064 0.000 2.287 512 A HA 0.848 5.166 4.320 -0.004 0.000 0.317 512 A C -0.870 176.749 177.584 0.057 0.000 1.220 512 A CA -0.420 51.648 52.037 0.052 0.000 0.835 512 A CB 0.555 19.569 19.000 0.023 0.000 1.180 512 A HN 0.600 nan 8.150 nan 0.000 0.500 513 L N 2.057 123.320 121.223 0.067 0.000 2.322 513 L HA 0.547 4.885 4.340 -0.004 0.000 0.281 513 L C 0.008 176.897 176.870 0.032 0.000 1.014 513 L CA -0.215 54.665 54.840 0.067 0.000 0.815 513 L CB 2.200 44.322 42.059 0.105 0.000 1.247 513 L HN 0.646 nan 8.230 nan 0.000 0.421 514 S N 1.479 117.197 115.700 0.031 0.000 2.473 514 S HA 0.858 5.326 4.470 -0.004 0.000 0.307 514 S C 0.176 174.787 174.600 0.018 0.000 1.094 514 S CA -0.295 57.914 58.200 0.014 0.000 1.070 514 S CB 1.750 64.956 63.200 0.011 0.000 1.019 514 S HN 1.075 nan 8.310 nan 0.000 0.480 515 G N 1.610 110.411 108.800 0.002 0.000 2.828 515 G HA2 0.383 4.341 3.960 -0.004 0.000 0.463 515 G HA3 0.383 4.341 3.960 -0.004 0.000 0.463 515 G C 0.291 175.180 174.900 -0.019 0.000 1.394 515 G CA -0.329 44.772 45.100 0.002 0.000 0.862 515 G HN 2.049 nan 8.290 nan 0.000 0.540 516 G N -0.709 108.077 108.800 -0.023 0.000 2.796 516 G HA2 0.282 4.240 3.960 -0.004 0.000 0.226 516 G HA3 0.282 4.240 3.960 -0.004 0.000 0.226 516 G C -1.372 173.426 174.900 -0.170 0.000 1.381 516 G CA 0.639 45.686 45.100 -0.089 0.000 0.867 516 G HN 1.696 nan 8.290 nan 0.000 0.552 517 P HA 0.484 nan 4.420 nan 0.000 0.272 517 P C 0.274 177.451 177.300 -0.206 0.000 1.223 517 P CA 0.600 63.574 63.100 -0.210 0.000 0.784 517 P CB 0.512 32.096 31.700 -0.193 0.000 0.923 518 A N 2.405 125.171 122.820 -0.089 0.000 2.520 518 A HA 0.357 4.674 4.320 -0.004 0.000 0.245 518 A C 0.919 178.493 177.584 -0.017 0.000 1.072 518 A CA 0.175 52.182 52.037 -0.049 0.000 0.761 518 A CB -0.817 18.172 19.000 -0.019 0.000 1.004 518 A HN 0.656 nan 8.150 nan 0.000 0.499 519 T N 0.228 114.796 114.554 0.023 0.000 2.922 519 T HA 0.542 4.889 4.350 -0.004 0.000 0.285 519 T C 0.023 174.831 174.700 0.180 0.000 1.005 519 T CA -0.499 61.679 62.100 0.131 0.000 1.061 519 T CB 1.337 70.329 68.868 0.205 0.000 1.007 519 T HN 0.605 nan 8.240 nan 0.000 0.502 520 E N 0.582 120.895 120.200 0.188 0.000 2.736 520 E HA 0.492 4.840 4.350 -0.004 0.000 0.208 520 E C 0.449 177.156 176.600 0.178 0.000 0.996 520 E CA -0.474 56.015 56.400 0.150 0.000 1.104 520 E CB 0.302 30.055 29.700 0.089 0.000 1.111 520 E HN 1.158 nan 8.360 nan 0.000 0.455 521 G N 1.375 110.342 108.800 0.278 0.000 2.459 521 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.685 521 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.685 521 G C -0.834 174.054 174.900 -0.019 0.000 1.303 521 G CA -0.667 44.566 45.100 0.221 0.000 0.907 521 G HN 0.209 nan 8.290 nan 0.000 0.632 522 I N -2.317 118.169 120.570 -0.140 0.000 2.828 522 I HA 0.913 5.081 4.170 -0.004 0.000 0.302 522 I C -0.253 175.878 176.117 0.024 0.000 1.101 522 I CA -1.054 60.143 61.300 -0.172 0.000 1.031 522 I CB 2.595 40.314 38.000 -0.469 0.000 1.231 522 I HN 0.536 nan 8.210 nan 0.000 0.427 523 T N 4.021 118.589 114.554 0.023 0.000 2.807 523 T HA 0.607 4.955 4.350 -0.004 0.000 0.279 523 T C -0.499 174.238 174.700 0.060 0.000 0.993 523 T CA -0.498 61.640 62.100 0.063 0.000 0.970 523 T CB 1.929 70.816 68.868 0.031 0.000 0.950 523 T HN 0.436 nan 8.240 nan 0.000 0.441 524 V N 4.254 124.237 119.914 0.115 0.000 2.448 524 V HA 0.602 4.720 4.120 -0.004 0.000 0.295 524 V C -0.069 176.069 176.094 0.072 0.000 1.025 524 V CA -0.859 61.494 62.300 0.087 0.000 0.859 524 V CB 1.625 33.525 31.823 0.128 0.000 0.988 524 V HN 0.724 nan 8.190 nan 0.000 0.431 525 R N 5.197 125.722 120.500 0.041 0.000 2.575 525 R HA 0.514 4.852 4.340 -0.004 0.000 0.293 525 R C -2.874 173.443 176.300 0.028 0.000 0.983 525 R CA -1.697 54.424 56.100 0.035 0.000 0.887 525 R CB 3.194 33.508 30.300 0.023 0.000 1.184 525 R HN 0.448 nan 8.270 nan 0.000 0.445 526 P HA 0.161 nan 4.420 nan 0.000 0.276 526 P C -0.692 176.623 177.300 0.025 0.000 1.244 526 P CA -0.320 62.797 63.100 0.028 0.000 0.801 526 P CB 1.039 32.759 31.700 0.034 0.000 1.006 527 L N 3.292 124.528 121.223 0.022 0.000 2.371 527 L HA 0.269 4.607 4.340 -0.004 0.000 0.262 527 L C -1.674 175.211 176.870 0.025 0.000 1.054 527 L CA -1.822 53.032 54.840 0.023 0.000 0.924 527 L CB 1.535 43.604 42.059 0.018 0.000 1.295 527 L HN 0.168 nan 8.230 nan 0.000 0.441 528 P HA -0.101 nan 4.420 nan 0.000 0.222 528 P C 1.625 178.943 177.300 0.029 0.000 1.147 528 P CA 0.708 63.828 63.100 0.034 0.000 0.790 528 P CB 0.349 32.075 31.700 0.043 0.000 0.780 529 G N -0.256 108.561 108.800 0.028 0.000 2.479 529 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.220 529 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.220 529 G C 1.295 176.195 174.900 -0.000 0.000 1.115 529 G CA 1.496 46.605 45.100 0.015 0.000 0.757 529 G HN 0.391 nan 8.290 nan 0.000 0.560 530 T N -1.721 112.834 114.554 0.001 0.000 3.122 530 T HA 0.183 4.530 4.350 -0.004 0.000 0.250 530 T C 0.630 175.326 174.700 -0.006 0.000 1.067 530 T CA -0.637 61.457 62.100 -0.010 0.000 0.966 530 T CB -0.075 68.786 68.868 -0.012 0.000 1.002 530 T HN -0.035 nan 8.240 nan 0.000 0.542 531 N N 1.975 120.680 118.700 0.009 0.000 2.458 531 N HA 0.511 5.249 4.740 -0.004 0.000 0.258 531 N C 0.525 176.049 175.510 0.023 0.000 1.219 531 N CA 0.527 53.588 53.050 0.019 0.000 0.902 531 N CB 1.087 39.593 38.487 0.032 0.000 1.076 531 N HN 0.613 nan 8.380 nan 0.000 0.455 532 G N -0.913 107.902 108.800 0.024 0.000 3.166 532 G HA2 0.832 4.790 3.960 -0.004 0.000 0.267 532 G HA3 0.832 4.790 3.960 -0.004 0.000 0.267 532 G C -1.720 173.218 174.900 0.064 0.000 1.256 532 G CA -0.286 44.840 45.100 0.043 0.000 0.859 532 G HN 0.691 nan 8.290 nan 0.000 0.590 533 A N -0.995 121.881 122.820 0.093 0.000 2.574 533 A HA 0.681 4.999 4.320 -0.004 0.000 0.297 533 A C -0.910 176.767 177.584 0.154 0.000 1.062 533 A CA -0.587 51.511 52.037 0.102 0.000 0.686 533 A CB 0.963 20.017 19.000 0.090 0.000 1.285 533 A HN 0.714 nan 8.150 nan 0.000 0.403 534 L N 1.125 122.427 121.223 0.131 0.000 2.426 534 L HA 0.381 4.719 4.340 -0.004 0.000 0.271 534 L C -0.382 176.586 176.870 0.164 0.000 1.169 534 L CA -0.500 54.445 54.840 0.174 0.000 0.836 534 L CB 1.066 43.203 42.059 0.130 0.000 1.112 534 L HN 0.414 nan 8.230 nan 0.000 0.465 535 V N 2.193 122.214 119.914 0.180 0.000 2.293 535 V HA 0.237 4.354 4.120 -0.004 0.000 0.275 535 V C 0.010 176.237 176.094 0.221 0.000 1.021 535 V CA -0.379 61.952 62.300 0.051 0.000 0.815 535 V CB 1.110 32.743 31.823 -0.317 0.000 1.025 535 V HN 0.779 nan 8.190 nan 0.000 0.448 536 T N 3.629 118.352 114.554 0.281 0.000 2.771 536 T HA 0.516 4.864 4.350 -0.004 0.000 0.281 536 T C 0.637 175.504 174.700 0.279 0.000 0.982 536 T CA -0.335 61.929 62.100 0.273 0.000 0.978 536 T CB 1.530 70.486 68.868 0.146 0.000 0.930 536 T HN 0.774 nan 8.240 nan 0.000 0.447 537 G N 1.741 110.622 108.800 0.134 0.000 2.406 537 G HA2 0.222 4.180 3.960 -0.004 0.000 0.251 537 G HA3 0.222 4.180 3.960 -0.004 0.000 0.251 537 G C 0.894 175.612 174.900 -0.302 0.000 1.271 537 G CA -0.432 44.400 45.100 -0.446 0.000 0.859 537 G HN 0.783 nan 8.290 nan 0.000 0.540 538 K N 1.169 121.335 120.400 -0.390 0.000 2.002 538 K HA -0.161 4.157 4.320 -0.004 0.000 0.209 538 K C 2.324 178.807 176.600 -0.195 0.000 1.048 538 K CA 1.670 57.819 56.287 -0.229 0.000 0.930 538 K CB -0.136 32.232 32.500 -0.220 0.000 0.714 538 K HN 0.649 nan 8.250 nan 0.000 0.438 539 Q N 0.079 119.733 119.800 -0.243 0.000 2.050 539 Q HA -0.149 4.189 4.340 -0.004 0.000 0.202 539 Q C 1.946 177.863 176.000 -0.138 0.000 0.980 539 Q CA 2.190 57.887 55.803 -0.176 0.000 0.840 539 Q CB -0.024 28.601 28.738 -0.188 0.000 0.898 539 Q HN 0.485 nan 8.270 nan 0.000 0.424 540 S N -1.826 113.785 115.700 -0.149 0.000 2.458 540 S HA 0.131 4.598 4.470 -0.004 0.000 0.223 540 S C 1.461 176.021 174.600 -0.066 0.000 1.019 540 S CA 0.705 58.847 58.200 -0.097 0.000 0.937 540 S CB 0.243 63.396 63.200 -0.079 0.000 0.788 540 S HN 0.637 nan 8.310 nan 0.000 0.511 541 G N 1.531 110.292 108.800 -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 0.113 175.022 174.900 0.015 0.000 0.997 541 G CA 0.383 45.468 45.100 -0.024 0.000 0.708 541 G HN 0.611 nan 8.290 nan 0.000 0.520 542 R N -1.387 119.132 120.500 0.031 0.000 2.758 542 R HA 0.676 5.013 4.340 -0.004 0.000 0.265 542 R C -0.144 176.267 176.300 0.184 0.000 1.016 542 R CA -0.443 55.713 56.100 0.093 0.000 1.040 542 R CB 1.308 31.649 30.300 0.070 0.000 1.152 542 R HN 0.197 nan 8.270 nan 0.000 0.503 543 c N 1.171 119.909 118.600 0.231 0.000 2.366 543 c HA 0.536 5.104 4.570 -0.004 0.000 0.345 543 c C 0.576 174.855 174.090 0.314 0.000 1.209 543 c CA -0.637 55.856 56.329 0.274 0.000 2.050 543 c CB 1.169 43.825 42.510 0.243 0.000 2.359 543 c HN 0.838 nan 8.230 nan 0.000 0.527 544 A N 2.715 125.698 122.820 0.271 0.000 2.492 544 A HA 0.438 4.756 4.320 -0.004 0.000 0.254 544 A C -0.056 177.800 177.584 0.453 0.000 1.091 544 A CA 0.617 52.776 52.037 0.205 0.000 0.768 544 A CB 0.052 18.898 19.000 -0.257 0.000 1.028 544 A HN 0.920 nan 8.150 nan 0.000 0.498 545 D N 2.275 122.910 120.400 0.392 0.000 2.947 545 D HA 0.355 4.993 4.640 -0.004 0.000 0.224 545 D C -1.405 175.056 176.300 0.269 0.000 1.230 545 D CA -0.410 53.775 54.000 0.309 0.000 0.871 545 D CB 1.243 42.232 40.800 0.315 0.000 1.671 545 D HN 0.252 nan 8.370 nan 0.000 0.507 546 I N 3.837 124.503 120.570 0.161 0.000 2.339 546 I HA 0.134 4.301 4.170 -0.004 0.000 0.290 546 I C -0.028 176.157 176.117 0.113 0.000 0.994 546 I CA -0.648 60.756 61.300 0.173 0.000 1.191 546 I CB 0.579 38.679 38.000 0.167 0.000 1.343 546 I HN 0.465 nan 8.210 nan 0.000 0.458 547 Y N 7.789 128.083 120.300 -0.010 0.000 2.865 547 Y HA -0.167 4.380 4.550 -0.004 0.000 0.338 547 Y C 1.504 177.335 175.900 -0.114 0.000 1.269 547 Y CA 1.297 59.311 58.100 -0.145 0.000 1.585 547 Y CB -0.084 38.318 38.460 -0.096 0.000 1.224 547 Y HN 0.798 nan 8.280 nan 0.000 0.554 548 N N 4.721 122.967 118.700 -0.756 0.000 2.725 548 N HA -0.390 4.348 4.740 -0.004 0.000 0.249 548 N C -0.590 174.809 175.510 -0.187 0.000 1.103 548 N CA 0.765 53.449 53.050 -0.609 0.000 0.707 548 N CB -0.831 37.160 38.487 -0.825 0.000 1.043 548 N HN 0.976 nan 8.380 nan 0.000 0.553 549 N N -1.328 117.355 118.700 -0.029 0.000 2.747 549 N HA -0.137 4.600 4.740 -0.004 0.000 0.249 549 N C -0.707 174.977 175.510 0.290 0.000 1.107 549 N CA 1.625 54.791 53.050 0.194 0.000 0.707 549 N CB -1.792 36.836 38.487 0.235 0.000 1.054 549 N HN 0.365 nan 8.380 nan 0.000 0.555 550 T N 1.011 115.698 114.554 0.222 0.000 2.930 550 T HA 0.331 4.678 4.350 -0.004 0.000 0.306 550 T C 1.997 176.826 174.700 0.216 0.000 1.045 550 T CA -0.078 62.166 62.100 0.239 0.000 1.134 550 T CB 0.908 69.891 68.868 0.192 0.000 0.961 550 T HN 0.379 nan 8.240 nan 0.000 0.545 551 I N -1.239 119.427 120.570 0.160 0.000 4.227 551 I HA 0.261 4.429 4.170 -0.004 0.000 0.334 551 I C 0.437 176.599 176.117 0.076 0.000 1.341 551 I CA -0.535 60.793 61.300 0.047 0.000 1.123 551 I CB 0.097 37.977 38.000 -0.201 0.000 1.097 551 I HN 0.343 nan 8.210 nan 0.000 0.399 552 T N 3.311 117.920 114.554 0.090 0.000 2.867 552 T HA 0.063 4.411 4.350 -0.004 0.000 0.297 552 T C 0.272 174.952 174.700 -0.033 0.000 0.989 552 T CA 0.034 62.148 62.100 0.023 0.000 1.159 552 T CB -0.169 68.720 68.868 0.035 0.000 0.928 552 T HN 0.245 nan 8.240 nan 0.000 0.538 553 N N 2.141 120.716 118.700 -0.210 0.000 2.292 553 N HA 0.165 4.902 4.740 -0.004 0.000 0.258 553 N C 1.443 176.847 175.510 -0.176 0.000 1.261 553 N CA 1.550 54.301 53.050 -0.498 0.000 0.845 553 N CB 0.199 37.942 38.487 -1.241 0.000 1.064 553 N HN 1.007 nan 8.380 nan 0.000 0.471 554 G N 0.918 109.848 108.800 0.216 0.000 2.175 554 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.244 554 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.244 554 G C 0.091 175.104 174.900 0.189 0.000 0.982 554 G CA 0.308 45.645 45.100 0.394 0.000 0.641 554 G HN 0.628 nan 8.290 nan 0.000 0.527 555 T N 1.402 116.058 114.554 0.169 0.000 2.817 555 T HA 0.399 4.747 4.350 -0.004 0.000 0.295 555 T C 0.376 175.177 174.700 0.169 0.000 0.958 555 T CA 0.406 62.594 62.100 0.147 0.000 1.157 555 T CB 1.527 70.493 68.868 0.162 0.000 0.898 555 T HN 0.497 nan 8.240 nan 0.000 0.536 556 Q N 2.030 121.905 119.800 0.124 0.000 2.286 556 Q HA 0.515 4.853 4.340 -0.004 0.000 0.257 556 Q C -0.020 176.071 176.000 0.152 0.000 0.941 556 Q CA -0.791 55.085 55.803 0.121 0.000 0.912 556 Q CB 0.657 29.433 28.738 0.064 0.000 1.192 556 Q HN 0.836 nan 8.270 nan 0.000 0.410 557 A N 3.944 126.858 122.820 0.157 0.000 2.483 557 A HA 0.229 4.547 4.320 -0.004 0.000 0.238 557 A C -0.305 177.379 177.584 0.166 0.000 1.070 557 A CA 0.112 52.249 52.037 0.168 0.000 0.770 557 A CB 0.231 19.276 19.000 0.076 0.000 1.008 557 A HN 0.863 nan 8.150 nan 0.000 0.497 558 E N 1.263 121.596 120.200 0.221 0.000 2.446 558 E HA 0.604 4.952 4.350 -0.004 0.000 0.276 558 E C -1.440 175.343 176.600 0.306 0.000 0.969 558 E CA -0.972 55.584 56.400 0.260 0.000 0.800 558 E CB 0.901 30.795 29.700 0.323 0.000 1.341 558 E HN 0.485 nan 8.360 nan 0.000 0.460 559 L N 1.400 122.801 121.223 0.297 0.000 2.380 559 L HA 0.351 4.688 4.340 -0.004 0.000 0.273 559 L C -0.338 176.763 176.870 0.386 0.000 1.138 559 L CA -0.242 54.773 54.840 0.292 0.000 0.832 559 L CB 0.400 42.567 42.059 0.181 0.000 1.124 559 L HN 0.418 nan 8.230 nan 0.000 0.454 560 W N 2.667 124.053 121.300 0.143 0.000 3.217 560 W HA 0.186 4.844 4.660 -0.004 0.000 0.323 560 W C -0.924 175.654 176.519 0.099 0.000 1.216 560 W CA -0.769 56.649 57.345 0.122 0.000 1.194 560 W CB 2.119 31.659 29.460 0.133 0.000 1.397 560 W HN 0.457 nan 8.180 nan 0.000 0.537 561 D N 2.249 122.643 120.400 -0.010 0.000 2.658 561 D HA -0.055 4.583 4.640 -0.004 0.000 0.230 561 D C 0.379 176.823 176.300 0.240 0.000 1.118 561 D CA 1.041 55.096 54.000 0.093 0.000 0.848 561 D CB 0.529 41.354 40.800 0.042 0.000 1.160 561 D HN 0.131 nan 8.370 nan 0.000 0.497 562 c N 3.516 122.212 118.600 0.160 0.000 2.648 562 c HA 0.057 4.625 4.570 -0.004 0.000 0.415 562 c C 1.682 175.851 174.090 0.131 0.000 1.366 562 c CA -0.408 56.012 56.329 0.152 0.000 1.756 562 c CB -1.011 41.568 42.510 0.115 0.000 2.549 562 c HN 0.694 nan 8.230 nan 0.000 0.597 563 N N 0.290 119.064 118.700 0.124 0.000 2.075 563 N HA 0.204 4.942 4.740 -0.004 0.000 0.226 563 N C 0.965 176.508 175.510 0.055 0.000 1.343 563 N CA 0.583 53.687 53.050 0.089 0.000 0.881 563 N CB -0.015 38.533 38.487 0.101 0.000 1.100 563 N HN 0.910 nan 8.380 nan 0.000 0.495 564 G N -0.616 108.215 108.800 0.052 0.000 2.148 564 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.254 564 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.254 564 G C 0.482 175.382 174.900 -0.001 0.000 0.981 564 G CA 0.172 45.288 45.100 0.026 0.000 0.670 564 G HN 0.766 nan 8.290 nan 0.000 0.528 565 G N -0.127 108.671 108.800 -0.004 0.000 2.684 565 G HA2 0.503 4.460 3.960 -0.004 0.000 0.255 565 G HA3 0.503 4.460 3.960 -0.004 0.000 0.255 565 G C -0.476 174.390 174.900 -0.057 0.000 1.219 565 G CA -0.131 44.958 45.100 -0.019 0.000 0.901 565 G HN 0.115 nan 8.290 nan 0.000 0.548 566 P HA -0.083 nan 4.420 nan 0.000 0.221 566 P C 1.372 178.539 177.300 -0.221 0.000 1.150 566 P CA 0.891 63.952 63.100 -0.066 0.000 0.800 566 P CB 0.092 31.833 31.700 0.068 0.000 0.787 567 N N -0.618 118.012 118.700 -0.117 0.000 2.515 567 N HA -0.087 4.650 4.740 -0.004 0.000 0.191 567 N C 0.951 176.243 175.510 -0.363 0.000 1.182 567 N CA 0.621 53.511 53.050 -0.267 0.000 0.879 567 N CB -0.557 37.931 38.487 0.001 0.000 0.984 567 N HN 0.279 nan 8.380 nan 0.000 0.453 568 Q N -1.068 118.527 119.800 -0.342 0.000 2.113 568 Q HA 0.174 4.512 4.340 -0.004 0.000 0.225 568 Q C -0.598 175.213 176.000 -0.314 0.000 0.786 568 Q CA -0.138 55.544 55.803 -0.203 0.000 0.989 568 Q CB 0.817 29.564 28.738 0.015 0.000 1.174 568 Q HN 0.173 nan 8.270 nan 0.000 0.470 569 S N 0.738 116.139 115.700 -0.499 0.000 2.466 569 S HA 0.302 4.769 4.470 -0.004 0.000 0.313 569 S C -1.342 172.999 174.600 -0.431 0.000 1.078 569 S CA -0.575 57.437 58.200 -0.313 0.000 1.115 569 S CB -0.041 63.043 63.200 -0.193 0.000 1.006 569 S HN 0.172 nan 8.310 nan 0.000 0.487 570 W N 3.082 124.327 121.300 -0.090 0.000 2.361 570 W HA 0.366 5.024 4.660 -0.004 0.000 0.309 570 W C 0.381 176.880 176.519 -0.033 0.000 1.122 570 W CA -0.726 56.563 57.345 -0.093 0.000 1.208 570 W CB 1.048 30.430 29.460 -0.129 0.000 1.246 570 W HN 0.285 nan 8.180 nan 0.000 0.490 571 T N 3.764 118.425 114.554 0.177 0.000 2.743 571 T HA 0.099 4.447 4.350 -0.004 0.000 0.292 571 T C -1.150 173.682 174.700 0.219 0.000 0.972 571 T CA -0.342 61.848 62.100 0.149 0.000 0.967 571 T CB 0.017 68.924 68.868 0.064 0.000 0.926 571 T HN 0.143 nan 8.240 nan 0.000 0.459 572 Y N 4.559 124.902 120.300 0.072 0.000 2.404 572 Y HA 0.388 4.936 4.550 -0.003 0.000 0.344 572 Y C 0.954 176.891 175.900 0.061 0.000 0.995 572 Y CA -0.991 57.150 58.100 0.067 0.000 1.201 572 Y CB 0.191 38.682 38.460 0.051 0.000 1.151 572 Y HN 0.697 nan 8.280 nan 0.000 0.517 573 T N 0.337 114.717 114.554 -0.289 0.000 2.912 573 T HA 0.253 4.601 4.350 -0.004 0.000 0.280 573 T C 1.191 175.666 174.700 -0.374 0.000 0.989 573 T CA -0.160 61.801 62.100 -0.232 0.000 0.995 573 T CB 1.171 69.975 68.868 -0.107 0.000 1.077 573 T HN 0.619 nan 8.240 nan 0.000 0.531 574 S N 0.137 115.719 115.700 -0.198 0.000 2.474 574 S HA -0.065 4.403 4.470 -0.004 0.000 0.235 574 S C 1.596 176.103 174.600 -0.154 0.000 0.997 574 S CA 0.154 58.257 58.200 -0.161 0.000 0.949 574 S CB -0.531 62.621 63.200 -0.081 0.000 0.766 574 S HN 0.753 nan 8.310 nan 0.000 0.517 575 R N 1.108 121.519 120.500 -0.149 0.000 2.320 575 R HA 0.273 4.610 4.340 -0.004 0.000 0.211 575 R C 0.170 176.405 176.300 -0.110 0.000 0.931 575 R CA 0.073 56.114 56.100 -0.098 0.000 1.071 575 R CB -0.169 30.100 30.300 -0.053 0.000 1.025 575 R HN 0.370 nan 8.270 nan 0.000 0.495 576 K N 0.125 120.370 120.400 -0.259 0.000 3.391 576 K HA -0.197 4.121 4.320 -0.004 0.000 0.307 576 K C -0.857 175.787 176.600 0.073 0.000 1.304 576 K CA 0.985 57.141 56.287 -0.218 0.000 0.904 576 K CB -1.172 31.351 32.500 0.038 0.000 1.293 576 K HN 0.376 nan 8.250 nan 0.000 0.470 577 E N 0.555 120.769 120.200 0.023 0.000 2.349 577 E HA 0.384 4.731 4.350 -0.004 0.000 0.265 577 E C -0.193 176.584 176.600 0.294 0.000 1.064 577 E CA -0.391 56.145 56.400 0.226 0.000 0.886 577 E CB 0.854 30.638 29.700 0.141 0.000 1.036 577 E HN 0.109 nan 8.360 nan 0.000 0.413 578 L N 2.652 124.077 121.223 0.337 0.000 2.295 578 L HA 0.334 4.672 4.340 -0.004 0.000 0.281 578 L C -1.076 176.003 176.870 0.347 0.000 1.018 578 L CA -0.802 54.193 54.840 0.259 0.000 0.841 578 L CB 1.188 43.196 42.059 -0.086 0.000 1.218 578 L HN 0.244 nan 8.230 nan 0.000 0.424 579 V N 4.308 124.399 119.914 0.295 0.000 2.435 579 V HA 0.438 4.556 4.120 -0.004 0.000 0.290 579 V C -0.202 175.901 176.094 0.014 0.000 1.030 579 V CA -0.596 61.810 62.300 0.178 0.000 0.881 579 V CB 2.165 34.046 31.823 0.096 0.000 0.983 579 V HN 0.412 nan 8.190 nan 0.000 0.445 580 L N 5.144 126.261 121.223 -0.176 0.000 2.334 580 L HA 0.619 4.956 4.340 -0.004 0.000 0.276 580 L C -0.242 176.369 176.870 -0.432 0.000 1.014 580 L CA 0.070 54.509 54.840 -0.667 0.000 0.815 580 L CB 0.984 42.327 42.059 -1.193 0.000 1.268 580 L HN 0.660 nan 8.230 nan 0.000 0.428 581 Y N 2.960 123.102 120.300 -0.263 0.000 4.753 581 Y HA -0.206 4.342 4.550 -0.004 0.000 0.232 581 Y C 1.552 177.341 175.900 -0.186 0.000 1.029 581 Y CA 1.199 59.156 58.100 -0.239 0.000 1.996 581 Y CB -2.198 36.100 38.460 -0.270 0.000 1.602 581 Y HN 0.916 nan 8.280 nan 0.000 0.621 582 G N 0.081 108.862 108.800 -0.033 0.000 2.184 582 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.264 582 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.264 582 G C 0.491 175.401 174.900 0.015 0.000 0.975 582 G CA 1.088 46.176 45.100 -0.020 0.000 0.642 582 G HN 1.167 nan 8.290 nan 0.000 0.536 583 N N -1.793 116.930 118.700 0.039 0.000 2.039 583 N HA 0.195 4.933 4.740 -0.004 0.000 0.228 583 N C -0.167 175.396 175.510 0.089 0.000 1.369 583 N CA -0.237 52.850 53.050 0.061 0.000 0.806 583 N CB 0.513 39.023 38.487 0.039 0.000 1.190 583 N HN 0.231 nan 8.380 nan 0.000 0.506 584 K N 0.506 120.969 120.400 0.105 0.000 2.378 584 K HA 0.491 4.809 4.320 -0.004 0.000 0.252 584 K C -1.122 175.592 176.600 0.189 0.000 0.931 584 K CA -0.387 55.989 56.287 0.149 0.000 0.794 584 K CB 2.355 34.963 32.500 0.180 0.000 1.181 584 K HN 0.059 nan 8.250 nan 0.000 0.425 585 c N 2.653 121.408 118.600 0.259 0.000 2.355 585 c HA 0.347 4.914 4.570 -0.004 0.000 0.332 585 c C 0.230 174.548 174.090 0.381 0.000 1.255 585 c CA -0.878 55.636 56.329 0.310 0.000 1.792 585 c CB 0.379 43.062 42.510 0.288 0.000 2.300 585 c HN 0.728 nan 8.230 nan 0.000 0.515 586 L N 4.534 125.986 121.223 0.381 0.000 2.499 586 L HA 0.279 4.617 4.340 -0.004 0.000 0.273 586 L C 0.053 177.257 176.870 0.557 0.000 1.195 586 L CA 1.426 56.437 54.840 0.285 0.000 0.882 586 L CB 0.056 41.951 42.059 -0.273 0.000 1.133 586 L HN 0.693 nan 8.230 nan 0.000 0.483 587 D N 4.246 124.952 120.400 0.510 0.000 2.970 587 D HA 0.384 5.022 4.640 -0.004 0.000 0.230 587 D C -1.355 175.152 176.300 0.346 0.000 1.276 587 D CA -0.466 53.778 54.000 0.406 0.000 0.910 587 D CB 2.023 43.034 40.800 0.353 0.000 1.590 587 D HN 0.696 nan 8.370 nan 0.000 0.551 588 A N 3.872 126.800 122.820 0.180 0.000 2.350 588 A HA 0.246 4.564 4.320 -0.004 0.000 0.293 588 A C -0.432 177.184 177.584 0.053 0.000 1.231 588 A CA -0.444 51.664 52.037 0.119 0.000 0.883 588 A CB -0.257 18.723 19.000 -0.033 0.000 1.133 588 A HN 0.542 nan 8.150 nan 0.000 0.533 589 Y N 3.638 123.940 120.300 0.003 0.000 2.717 589 Y HA -0.000 4.547 4.550 -0.004 0.000 0.330 589 Y C 1.085 176.912 175.900 -0.122 0.000 1.217 589 Y CA 1.309 59.368 58.100 -0.067 0.000 1.506 589 Y CB 0.133 38.592 38.460 -0.002 0.000 1.268 589 Y HN 0.931 nan 8.280 nan 0.000 0.561 590 N N 4.111 122.206 118.700 -1.008 0.000 2.710 590 N HA -0.274 4.464 4.740 -0.004 0.000 0.249 590 N C -0.273 175.009 175.510 -0.380 0.000 1.059 590 N CA 1.376 53.959 53.050 -0.778 0.000 0.720 590 N CB -1.172 36.804 38.487 -0.851 0.000 0.983 590 N HN 0.832 nan 8.380 nan 0.000 0.544 591 L N -3.219 117.827 121.223 -0.295 0.000 3.737 591 L HA -0.202 4.136 4.340 -0.004 0.000 0.418 591 L C 1.235 178.019 176.870 -0.142 0.000 1.216 591 L CA 1.059 55.782 54.840 -0.195 0.000 0.915 591 L CB -2.035 39.914 42.059 -0.182 0.000 1.834 591 L HN 0.508 nan 8.230 nan 0.000 0.943 592 G N -0.382 108.353 108.800 -0.108 0.000 2.432 592 G HA2 0.389 4.346 3.960 -0.004 0.000 0.239 592 G HA3 0.389 4.346 3.960 -0.004 0.000 0.239 592 G C 0.961 175.822 174.900 -0.065 0.000 1.291 592 G CA 0.315 45.378 45.100 -0.061 0.000 0.863 592 G HN 0.498 nan 8.290 nan 0.000 0.560 593 T N -2.092 112.422 114.554 -0.068 0.000 3.111 593 T HA 0.323 4.671 4.350 -0.004 0.000 0.284 593 T C 0.788 175.436 174.700 -0.086 0.000 0.983 593 T CA 0.397 62.451 62.100 -0.077 0.000 0.900 593 T CB 0.033 68.854 68.868 -0.079 0.000 1.132 593 T HN 0.809 nan 8.240 nan 0.000 0.531 594 T N -0.136 114.365 114.554 -0.089 0.000 2.930 594 T HA 0.562 4.910 4.350 -0.004 0.000 0.290 594 T C -0.418 174.167 174.700 -0.192 0.000 1.052 594 T CA -0.944 61.071 62.100 -0.142 0.000 1.017 594 T CB 0.979 69.772 68.868 -0.125 0.000 1.137 594 T HN -0.021 nan 8.240 nan 0.000 0.511 595 N N 0.872 119.330 118.700 -0.403 0.000 2.217 595 N HA 0.275 5.013 4.740 -0.004 0.000 0.268 595 N C 1.514 176.845 175.510 -0.298 0.000 1.290 595 N CA 1.924 54.518 53.050 -0.759 0.000 0.831 595 N CB 0.113 37.585 38.487 -1.691 0.000 1.057 595 N HN 1.247 nan 8.380 nan 0.000 0.481 596 G N 1.056 109.945 108.800 0.149 0.000 2.176 596 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.232 596 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.232 596 G C 0.245 175.240 174.900 0.159 0.000 0.986 596 G CA 0.218 45.518 45.100 0.334 0.000 0.643 596 G HN 0.637 nan 8.290 nan 0.000 0.522 597 T N 2.257 116.880 114.554 0.114 0.000 2.905 597 T HA 0.310 4.657 4.350 -0.004 0.000 0.299 597 T C 0.782 175.568 174.700 0.142 0.000 1.024 597 T CA 0.611 62.777 62.100 0.110 0.000 1.151 597 T CB 0.629 69.544 68.868 0.080 0.000 0.987 597 T HN 0.411 nan 8.240 nan 0.000 0.535 598 K N 2.166 122.648 120.400 0.137 0.000 2.326 598 K HA 0.332 4.650 4.320 -0.004 0.000 0.275 598 K C -0.431 176.278 176.600 0.182 0.000 1.018 598 K CA -0.477 55.880 56.287 0.117 0.000 0.962 598 K CB 0.737 33.258 32.500 0.037 0.000 0.953 598 K HN 0.279 nan 8.250 nan 0.000 0.475 599 V N 4.463 124.478 119.914 0.169 0.000 2.370 599 V HA 0.271 4.388 4.120 -0.004 0.000 0.279 599 V C 0.046 176.249 176.094 0.182 0.000 1.029 599 V CA -0.619 61.804 62.300 0.205 0.000 0.870 599 V CB 1.015 32.937 31.823 0.166 0.000 0.984 599 V HN 0.618 nan 8.190 nan 0.000 0.451 600 V N 3.746 123.813 119.914 0.255 0.000 3.155 600 V HA 0.744 4.861 4.120 -0.004 0.000 0.313 600 V C -0.331 175.970 176.094 0.344 0.000 1.162 600 V CA -1.158 61.314 62.300 0.286 0.000 1.048 600 V CB 2.173 34.209 31.823 0.355 0.000 1.092 600 V HN 0.777 nan 8.190 nan 0.000 0.447 601 I N -1.057 119.728 120.570 0.358 0.000 2.488 601 I HA 0.665 4.833 4.170 -0.004 0.000 0.299 601 I C -0.620 175.769 176.117 0.453 0.000 0.984 601 I CA -0.318 61.209 61.300 0.377 0.000 1.250 601 I CB 1.614 39.797 38.000 0.306 0.000 1.389 601 I HN 0.863 nan 8.210 nan 0.000 0.488 602 W N 3.870 125.295 121.300 0.209 0.000 3.118 602 W HA 0.310 4.968 4.660 -0.004 0.000 0.328 602 W C -1.156 175.456 176.519 0.156 0.000 1.239 602 W CA -0.487 56.966 57.345 0.181 0.000 1.176 602 W CB 2.168 31.735 29.460 0.179 0.000 1.433 602 W HN 0.557 nan 8.180 nan 0.000 0.562 603 D N 2.027 122.467 120.400 0.066 0.000 2.525 603 D HA 0.013 4.651 4.640 -0.004 0.000 0.235 603 D C 0.276 176.759 176.300 0.305 0.000 1.137 603 D CA 0.824 54.917 54.000 0.155 0.000 0.868 603 D CB 0.691 41.537 40.800 0.076 0.000 1.180 603 D HN 0.129 nan 8.370 nan 0.000 0.465 604 c N 3.201 121.928 118.600 0.213 0.000 2.648 604 c HA 0.066 4.634 4.570 -0.004 0.000 0.419 604 c C 1.580 175.769 174.090 0.164 0.000 1.352 604 c CA -0.506 55.938 56.329 0.191 0.000 1.816 604 c CB -0.929 41.667 42.510 0.143 0.000 2.598 604 c HN 0.641 nan 8.230 nan 0.000 0.598 605 N N 0.352 119.138 118.700 0.144 0.000 2.143 605 N HA 0.228 4.966 4.740 -0.004 0.000 0.229 605 N C 0.927 176.471 175.510 0.057 0.000 1.294 605 N CA 0.476 53.590 53.050 0.106 0.000 0.883 605 N CB 0.034 38.591 38.487 0.117 0.000 1.148 605 N HN 0.964 nan 8.380 nan 0.000 0.511 606 G N -0.066 108.764 108.800 0.050 0.000 2.184 606 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.264 606 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.264 606 G C -0.227 174.671 174.900 -0.002 0.000 0.975 606 G CA 0.489 45.601 45.100 0.021 0.000 0.642 606 G HN 0.508 nan 8.290 nan 0.000 0.536 607 Q N -0.614 119.181 119.800 -0.009 0.000 2.368 607 Q HA 0.652 4.990 4.340 -0.004 0.000 0.237 607 Q C 1.771 177.726 176.000 -0.074 0.000 0.987 607 Q CA -0.003 55.773 55.803 -0.045 0.000 0.896 607 Q CB 0.918 29.618 28.738 -0.063 0.000 1.241 607 Q HN 0.522 nan 8.270 nan 0.000 0.485 608 A N 1.962 124.723 122.820 -0.098 0.000 2.019 608 A HA -0.199 4.119 4.320 -0.004 0.000 0.219 608 A C 1.445 178.899 177.584 -0.217 0.000 1.164 608 A CA 1.688 53.643 52.037 -0.137 0.000 0.644 608 A CB -0.557 18.370 19.000 -0.121 0.000 0.805 608 A HN 0.872 nan 8.150 nan 0.000 0.449 609 N N -0.281 118.296 118.700 -0.204 0.000 2.521 609 N HA -0.111 4.627 4.740 -0.004 0.000 0.188 609 N C 0.946 176.288 175.510 -0.281 0.000 1.146 609 N CA 0.812 53.702 53.050 -0.265 0.000 0.893 609 N CB -0.331 38.038 38.487 -0.197 0.000 0.975 609 N HN 0.677 nan 8.380 nan 0.000 0.451 610 Q N -0.247 119.444 119.800 -0.182 0.000 2.219 610 Q HA 0.227 4.565 4.340 -0.004 0.000 0.209 610 Q C -0.393 175.543 176.000 -0.106 0.000 0.854 610 Q CA 0.004 55.793 55.803 -0.024 0.000 0.960 610 Q CB 0.725 29.533 28.738 0.115 0.000 1.116 610 Q HN 0.309 nan 8.270 nan 0.000 0.500 611 K N 0.254 120.432 120.400 -0.370 0.000 2.164 611 K HA 0.411 4.728 4.320 -0.004 0.000 0.258 611 K C -1.290 175.036 176.600 -0.456 0.000 0.951 611 K CA -0.325 55.830 56.287 -0.220 0.000 0.844 611 K CB 1.279 33.708 32.500 -0.118 0.000 1.099 611 K HN -0.077 nan 8.250 nan 0.000 0.435 612 W N 0.996 122.362 121.300 0.110 0.000 2.998 612 W HA 0.325 4.983 4.660 -0.004 0.000 0.335 612 W C -0.351 176.259 176.519 0.152 0.000 1.110 612 W CA -0.726 56.677 57.345 0.097 0.000 1.230 612 W CB 1.256 30.750 29.460 0.056 0.000 1.405 612 W HN 0.331 nan 8.180 nan 0.000 0.493 613 N N 3.007 121.871 118.700 0.274 0.000 2.419 613 N HA 0.444 5.181 4.740 -0.004 0.000 0.277 613 N C -0.847 174.720 175.510 0.095 0.000 1.006 613 N CA -0.468 52.692 53.050 0.183 0.000 0.923 613 N CB 1.541 40.099 38.487 0.118 0.000 1.140 613 N HN 0.350 nan 8.380 nan 0.000 0.488 614 I N 2.522 123.085 120.570 -0.012 0.000 2.287 614 I HA 0.166 4.334 4.170 -0.004 0.000 0.290 614 I C 0.024 176.136 176.117 -0.009 0.000 1.069 614 I CA -0.586 60.658 61.300 -0.093 0.000 1.237 614 I CB 0.197 38.016 38.000 -0.302 0.000 1.418 614 I HN 0.168 nan 8.210 nan 0.000 0.481 615 N N 3.519 122.236 118.700 0.028 0.000 2.489 615 N HA 0.148 4.886 4.740 -0.004 0.000 0.284 615 N C 1.137 176.671 175.510 0.039 0.000 1.158 615 N CA -0.301 52.775 53.050 0.044 0.000 0.965 615 N CB 1.686 40.208 38.487 0.060 0.000 1.195 615 N HN 0.553 nan 8.380 nan 0.000 0.506 616 S N -0.148 115.573 115.700 0.036 0.000 2.419 616 S HA -0.202 4.265 4.470 -0.004 0.000 0.233 616 S C 0.937 175.556 174.600 0.032 0.000 1.016 616 S CA 1.260 59.478 58.200 0.031 0.000 0.974 616 S CB -0.300 62.917 63.200 0.028 0.000 0.786 616 S HN 0.719 nan 8.310 nan 0.000 0.492 617 D N 0.581 121.003 120.400 0.038 0.000 2.349 617 D HA 0.238 4.875 4.640 -0.004 0.000 0.224 617 D C 1.400 177.725 176.300 0.041 0.000 1.029 617 D CA 0.647 54.669 54.000 0.035 0.000 0.879 617 D CB -0.630 40.192 40.800 0.037 0.000 0.906 617 D HN 0.614 nan 8.370 nan 0.000 0.528 618 G N -0.024 108.808 108.800 0.054 0.000 2.194 618 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.236 618 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.236 618 G C 0.505 175.490 174.900 0.141 0.000 0.987 618 G CA 0.398 45.541 45.100 0.072 0.000 0.635 618 G HN 0.788 nan 8.290 nan 0.000 0.520 619 T N -0.702 113.935 114.554 0.138 0.000 2.882 619 T HA 0.694 5.042 4.350 -0.004 0.000 0.287 619 T C 0.221 175.032 174.700 0.186 0.000 1.014 619 T CA -0.439 61.786 62.100 0.209 0.000 1.049 619 T CB 2.029 70.994 68.868 0.163 0.000 1.001 619 T HN 0.566 nan 8.240 nan 0.000 0.525 620 I N 2.691 123.383 120.570 0.204 0.000 2.411 620 I HA 0.314 4.482 4.170 -0.004 0.000 0.284 620 I C 0.365 176.608 176.117 0.210 0.000 1.012 620 I CA -0.792 60.561 61.300 0.088 0.000 1.119 620 I CB 1.796 39.681 38.000 -0.191 0.000 1.261 620 I HN 0.901 nan 8.210 nan 0.000 0.448 621 T N 1.749 116.441 114.554 0.230 0.000 2.859 621 T HA 0.311 4.659 4.350 -0.004 0.000 0.281 621 T C -0.212 174.590 174.700 0.170 0.000 1.005 621 T CA -0.879 61.346 62.100 0.209 0.000 1.025 621 T CB 1.971 70.906 68.868 0.111 0.000 0.977 621 T HN 0.476 nan 8.240 nan 0.000 0.458 622 N N 2.071 120.746 118.700 -0.041 0.000 2.458 622 N HA 0.083 4.821 4.740 -0.004 0.000 0.270 622 N C 1.188 176.509 175.510 -0.315 0.000 1.102 622 N CA -0.295 52.434 53.050 -0.536 0.000 0.967 622 N CB 1.370 39.472 38.487 -0.641 0.000 1.078 622 N HN 0.458 nan 8.380 nan 0.000 0.471 623 V N 4.110 123.818 119.914 -0.343 0.000 2.407 623 V HA -0.232 3.885 4.120 -0.004 0.000 0.248 623 V C 2.280 178.272 176.094 -0.169 0.000 1.055 623 V CA 1.519 63.706 62.300 -0.188 0.000 1.049 623 V CB -0.816 30.913 31.823 -0.155 0.000 0.662 623 V HN 0.723 nan 8.190 nan 0.000 0.455 624 N N 0.800 119.367 118.700 -0.222 0.000 2.036 624 N HA -0.166 4.572 4.740 -0.004 0.000 0.195 624 N C 1.248 176.683 175.510 -0.124 0.000 1.037 624 N CA 2.285 55.235 53.050 -0.168 0.000 0.855 624 N CB -0.204 38.170 38.487 -0.188 0.000 1.033 624 N HN 0.466 nan 8.380 nan 0.000 0.423 625 A N -2.549 120.197 122.820 -0.123 0.000 2.628 625 A HA 0.560 4.878 4.320 -0.004 0.000 0.267 625 A C 1.070 178.616 177.584 -0.064 0.000 1.159 625 A CA 0.439 52.425 52.037 -0.085 0.000 0.972 625 A CB -0.098 18.852 19.000 -0.082 0.000 1.211 625 A HN 0.486 nan 8.150 nan 0.000 0.576 626 G N -0.194 108.567 108.800 -0.066 0.000 2.148 626 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.254 626 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.254 626 G C 0.171 175.075 174.900 0.007 0.000 0.981 626 G CA 0.497 45.581 45.100 -0.027 0.000 0.670 626 G HN 0.509 nan 8.290 nan 0.000 0.528 627 L N -0.302 120.924 121.223 0.005 0.000 2.453 627 L HA 0.430 4.768 4.340 -0.004 0.000 0.261 627 L C 1.204 178.155 176.870 0.135 0.000 1.179 627 L CA -0.897 53.979 54.840 0.060 0.000 0.813 627 L CB 0.841 42.926 42.059 0.043 0.000 1.110 627 L HN 0.193 nan 8.230 nan 0.000 0.466 628 c N 2.240 120.959 118.600 0.197 0.000 2.463 628 c HA 0.290 4.858 4.570 -0.004 0.000 0.380 628 c C 0.487 174.769 174.090 0.320 0.000 1.264 628 c CA -0.718 55.767 56.329 0.259 0.000 2.161 628 c CB 0.783 43.450 42.510 0.261 0.000 2.515 628 c HN 0.485 nan 8.230 nan 0.000 0.565 629 L N 4.552 125.961 121.223 0.310 0.000 2.513 629 L HA 0.265 4.603 4.340 -0.004 0.000 0.272 629 L C 0.025 177.183 176.870 0.479 0.000 1.187 629 L CA 1.328 56.305 54.840 0.228 0.000 0.895 629 L CB -0.017 41.888 42.059 -0.256 0.000 1.147 629 L HN 0.683 nan 8.230 nan 0.000 0.483 630 D N 4.350 125.014 120.400 0.440 0.000 2.964 630 D HA 0.409 5.047 4.640 -0.004 0.000 0.234 630 D C -1.353 175.166 176.300 0.364 0.000 1.223 630 D CA -0.450 53.794 54.000 0.406 0.000 0.889 630 D CB 2.074 43.083 40.800 0.349 0.000 1.609 630 D HN 0.725 nan 8.370 nan 0.000 0.523 631 A N 3.797 126.782 122.820 0.274 0.000 2.350 631 A HA 0.240 4.558 4.320 -0.004 0.000 0.293 631 A C -0.497 177.157 177.584 0.116 0.000 1.231 631 A CA -0.433 51.726 52.037 0.202 0.000 0.883 631 A CB -0.161 18.894 19.000 0.091 0.000 1.133 631 A HN 0.543 nan 8.150 nan 0.000 0.533 632 Y N 3.668 123.980 120.300 0.021 0.000 2.632 632 Y HA -0.042 4.506 4.550 -0.004 0.000 0.329 632 Y C 1.229 177.064 175.900 -0.109 0.000 1.174 632 Y CA 1.275 59.343 58.100 -0.052 0.000 1.469 632 Y CB -0.068 38.398 38.460 0.010 0.000 1.242 632 Y HN 0.919 nan 8.280 nan 0.000 0.540 633 N N 3.476 121.764 118.700 -0.687 0.000 2.800 633 N HA -0.300 4.437 4.740 -0.004 0.000 0.250 633 N C 0.327 175.645 175.510 -0.319 0.000 1.078 633 N CA 0.721 53.417 53.050 -0.589 0.000 0.804 633 N CB -0.917 37.219 38.487 -0.585 0.000 1.135 633 N HN 1.154 nan 8.380 nan 0.000 0.565 634 A N -2.315 120.357 122.820 -0.247 0.000 2.826 634 A HA -0.145 4.173 4.320 -0.004 0.000 0.274 634 A C 0.746 178.254 177.584 -0.128 0.000 1.443 634 A CA 2.032 53.966 52.037 -0.172 0.000 0.833 634 A CB -1.943 16.953 19.000 -0.174 0.000 1.023 634 A HN 1.259 nan 8.150 nan 0.000 0.600 635 A N -0.696 122.063 122.820 -0.101 0.000 2.332 635 A HA 0.662 4.979 4.320 -0.004 0.000 0.258 635 A C 1.366 178.920 177.584 -0.050 0.000 1.087 635 A CA 0.868 52.867 52.037 -0.064 0.000 0.802 635 A CB 0.212 19.194 19.000 -0.029 0.000 1.042 635 A HN 1.774 nan 8.150 nan 0.000 0.489 636 T N -1.849 112.674 114.554 -0.053 0.000 3.004 636 T HA 0.527 4.875 4.350 -0.004 0.000 0.266 636 T C 0.664 175.329 174.700 -0.060 0.000 0.986 636 T CA 0.567 62.632 62.100 -0.058 0.000 0.902 636 T CB -0.292 68.532 68.868 -0.072 0.000 1.118 636 T HN 1.215 nan 8.240 nan 0.000 0.522 637 A N 2.141 124.924 122.820 -0.062 0.000 2.332 637 A HA 0.541 4.858 4.320 -0.004 0.000 0.258 637 A C 0.258 177.758 177.584 -0.140 0.000 1.087 637 A CA -0.651 51.324 52.037 -0.104 0.000 0.802 637 A CB -0.062 18.885 19.000 -0.088 0.000 1.042 637 A HN 0.370 nan 8.150 nan 0.000 0.489 638 N N 0.165 118.680 118.700 -0.308 0.000 2.357 638 N HA 0.254 4.992 4.740 -0.004 0.000 0.257 638 N C 1.163 176.542 175.510 -0.219 0.000 1.250 638 N CA 1.808 54.517 53.050 -0.569 0.000 0.862 638 N CB 0.611 38.286 38.487 -1.354 0.000 1.066 638 N HN 1.297 nan 8.380 nan 0.000 0.468 639 G N 1.021 109.902 108.800 0.135 0.000 2.194 639 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.236 639 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.236 639 G C 0.161 175.169 174.900 0.180 0.000 0.987 639 G CA 0.217 45.491 45.100 0.290 0.000 0.635 639 G HN 0.621 nan 8.290 nan 0.000 0.520 640 T N 2.578 117.213 114.554 0.135 0.000 2.831 640 T HA 0.416 4.764 4.350 -0.004 0.000 0.291 640 T C 0.870 175.674 174.700 0.174 0.000 0.981 640 T CA 0.901 63.083 62.100 0.136 0.000 1.174 640 T CB 0.966 69.898 68.868 0.107 0.000 0.929 640 T HN 0.387 nan 8.240 nan 0.000 0.532 641 S N 3.507 119.305 115.700 0.163 0.000 2.564 641 S HA 0.269 4.737 4.470 -0.004 0.000 0.278 641 S C 0.384 175.088 174.600 0.174 0.000 1.333 641 S CA -0.706 57.576 58.200 0.136 0.000 1.048 641 S CB 0.244 63.471 63.200 0.044 0.000 0.900 641 S HN 0.433 nan 8.310 nan 0.000 0.505 642 L N 3.776 125.091 121.223 0.153 0.000 2.289 642 L HA 0.657 4.995 4.340 -0.004 0.000 0.285 642 L C 0.146 177.106 176.870 0.150 0.000 1.049 642 L CA -0.672 54.267 54.840 0.165 0.000 0.804 642 L CB 0.848 42.957 42.059 0.084 0.000 1.195 642 L HN 0.482 nan 8.230 nan 0.000 0.428 643 V N 1.153 121.197 119.914 0.217 0.000 3.156 643 V HA 0.580 4.698 4.120 -0.004 0.000 0.310 643 V C -0.551 175.725 176.094 0.304 0.000 1.234 643 V CA -1.076 61.370 62.300 0.243 0.000 1.065 643 V CB 2.218 34.217 31.823 0.293 0.000 1.088 643 V HN 0.547 nan 8.190 nan 0.000 0.451 644 L N 1.602 123.006 121.223 0.302 0.000 2.325 644 L HA 0.591 4.929 4.340 -0.004 0.000 0.279 644 L C -0.679 176.427 176.870 0.393 0.000 1.054 644 L CA -0.159 54.861 54.840 0.300 0.000 0.804 644 L CB 1.592 43.760 42.059 0.182 0.000 1.200 644 L HN 0.759 nan 8.230 nan 0.000 0.436 645 W N 1.546 122.931 121.300 0.142 0.000 3.296 645 W HA 0.203 4.861 4.660 -0.004 0.000 0.314 645 W C -0.466 176.110 176.519 0.095 0.000 1.238 645 W CA -0.602 56.815 57.345 0.120 0.000 1.193 645 W CB 2.339 31.879 29.460 0.134 0.000 1.383 645 W HN 0.403 nan 8.180 nan 0.000 0.545 646 S N 2.163 117.845 115.700 -0.030 0.000 2.563 646 S HA 0.078 4.546 4.470 -0.004 0.000 0.294 646 S C 0.266 175.005 174.600 0.230 0.000 1.279 646 S CA 0.309 58.550 58.200 0.067 0.000 1.069 646 S CB -0.169 63.020 63.200 -0.019 0.000 0.828 646 S HN 0.372 nan 8.310 nan 0.000 0.497 647 c N 4.177 122.872 118.600 0.158 0.000 2.648 647 c HA 0.589 5.157 4.570 -0.004 0.000 0.419 647 c C 1.544 175.713 174.090 0.131 0.000 1.352 647 c CA 0.373 56.795 56.329 0.155 0.000 1.816 647 c CB -0.538 42.042 42.510 0.117 0.000 2.598 647 c HN 1.194 nan 8.230 nan 0.000 0.598 648 G N 2.431 111.303 108.800 0.120 0.000 2.157 648 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.114 648 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.114 648 G C 0.373 175.315 174.900 0.069 0.000 1.041 648 G CA 0.352 45.501 45.100 0.081 0.000 0.714 648 G HN 0.881 nan 8.290 nan 0.000 0.492 649 T N -2.380 112.213 114.554 0.066 0.000 3.014 649 T HA 0.595 4.943 4.350 -0.004 0.000 0.250 649 T C 1.318 176.000 174.700 -0.030 0.000 1.060 649 T CA 1.151 63.263 62.100 0.020 0.000 1.040 649 T CB 1.440 70.301 68.868 -0.011 0.000 0.971 649 T HN 2.086 nan 8.240 nan 0.000 0.497 650 G N 0.418 109.199 108.800 -0.032 0.000 2.368 650 G HA2 0.219 4.177 3.960 -0.004 0.000 0.302 650 G HA3 0.219 4.177 3.960 -0.004 0.000 0.302 650 G C -1.049 173.794 174.900 -0.094 0.000 1.329 650 G CA -0.197 44.863 45.100 -0.065 0.000 0.935 650 G HN -0.080 nan 8.290 nan 0.000 0.590 651 D N 0.391 120.719 120.400 -0.120 0.000 2.384 651 D HA -0.081 4.557 4.640 -0.004 0.000 0.222 651 D C 2.203 178.340 176.300 -0.272 0.000 0.976 651 D CA 1.128 55.025 54.000 -0.173 0.000 0.915 651 D CB 0.058 40.767 40.800 -0.151 0.000 0.896 651 D HN 0.487 nan 8.370 nan 0.000 0.523 652 N N 0.290 118.850 118.700 -0.234 0.000 2.571 652 N HA -0.149 4.588 4.740 -0.004 0.000 0.189 652 N C 0.775 176.118 175.510 -0.278 0.000 1.154 652 N CA 0.436 53.320 53.050 -0.277 0.000 0.907 652 N CB -0.080 38.303 38.487 -0.174 0.000 0.977 652 N HN 0.306 nan 8.380 nan 0.000 0.449 653 Q N -0.790 118.874 119.800 -0.227 0.000 2.171 653 Q HA 0.216 4.553 4.340 -0.004 0.000 0.218 653 Q C -0.492 175.414 176.000 -0.158 0.000 0.822 653 Q CA -0.216 55.569 55.803 -0.029 0.000 0.987 653 Q CB 0.854 29.651 28.738 0.097 0.000 1.144 653 Q HN 0.097 nan 8.270 nan 0.000 0.494 654 K N 0.290 120.391 120.400 -0.498 0.000 2.164 654 K HA 0.429 4.747 4.320 -0.004 0.000 0.258 654 K C -1.106 175.097 176.600 -0.661 0.000 0.951 654 K CA -0.066 56.012 56.287 -0.349 0.000 0.844 654 K CB 1.288 33.666 32.500 -0.204 0.000 1.099 654 K HN -0.031 nan 8.250 nan 0.000 0.435 655 W N -0.266 121.014 121.300 -0.033 0.000 3.107 655 W HA 0.335 4.993 4.660 -0.003 0.000 0.331 655 W C -0.415 176.078 176.519 -0.044 0.000 1.204 655 W CA -0.602 56.714 57.345 -0.048 0.000 1.184 655 W CB 1.709 31.120 29.460 -0.082 0.000 1.421 655 W HN 0.221 nan 8.180 nan 0.000 0.544 656 T N 1.725 116.399 114.554 0.201 0.000 2.823 656 T HA 0.495 4.842 4.350 -0.004 0.000 0.279 656 T C -0.874 173.889 174.700 0.105 0.000 0.998 656 T CA -0.611 61.556 62.100 0.112 0.000 0.994 656 T CB 1.473 70.383 68.868 0.070 0.000 0.960 656 T HN 0.144 nan 8.240 nan 0.000 0.448 657 V N 4.109 124.054 119.914 0.053 0.000 2.364 657 V HA 0.413 4.530 4.120 -0.004 0.000 0.272 657 V C 0.503 176.624 176.094 0.045 0.000 1.036 657 V CA -0.107 62.210 62.300 0.028 0.000 0.880 657 V CB 1.120 32.926 31.823 -0.027 0.000 0.991 657 V HN 0.992 nan 8.190 nan 0.000 0.460 658 T N 0.000 114.591 114.554 0.062 0.000 3.816 658 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 658 T CA 0.000 62.136 62.100 0.060 0.000 1.349 658 T CB 0.000 68.907 68.868 0.064 0.000 0.612 658 T HN 0.000 nan 8.240 nan 0.000 0.658