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 2hu4_1_A DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.037 176.094 -0.095 0.000 1.182 83 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 83 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 84 K N 2.125 122.495 120.400 -0.050 0.000 2.414 84 K HA 0.408 4.728 4.320 0.000 0.000 0.272 84 K C -0.426 176.158 176.600 -0.026 0.000 0.993 84 K CA -0.238 56.029 56.287 -0.034 0.000 0.964 84 K CB 0.171 32.665 32.500 -0.010 0.000 0.925 84 K HN 0.426 nan 8.250 nan 0.000 0.487 85 L N 3.040 124.257 121.223 -0.010 0.000 2.536 85 L HA 0.111 4.451 4.340 0.000 0.000 0.282 85 L C 0.045 176.932 176.870 0.029 0.000 1.147 85 L CA 0.339 55.186 54.840 0.012 0.000 0.936 85 L CB -0.854 41.227 42.059 0.036 0.000 1.279 85 L HN 0.721 nan 8.230 nan 0.000 0.461 86 A N 3.122 125.955 122.820 0.022 0.000 2.511 86 A HA 0.487 4.807 4.320 0.000 0.000 0.242 86 A C 1.083 178.689 177.584 0.037 0.000 1.069 86 A CA 0.350 52.404 52.037 0.028 0.000 0.763 86 A CB 0.117 19.128 19.000 0.019 0.000 1.001 86 A HN 0.824 nan 8.150 nan 0.000 0.498 87 G N 0.669 109.496 108.800 0.045 0.000 4.222 87 G HA2 0.195 4.155 3.960 0.000 0.000 0.301 87 G HA3 0.195 4.155 3.960 0.000 0.000 0.301 87 G C 0.461 175.376 174.900 0.026 0.000 1.171 87 G CA 0.250 45.377 45.100 0.045 0.000 0.937 87 G HN 0.950 nan 8.290 nan 0.000 0.557 88 N N -0.976 117.735 118.700 0.019 0.000 2.424 88 N HA 0.017 4.757 4.740 0.000 0.000 0.178 88 N C 1.318 176.829 175.510 0.001 0.000 1.060 88 N CA 0.041 53.096 53.050 0.008 0.000 0.901 88 N CB 0.214 38.706 38.487 0.009 0.000 0.979 88 N HN 0.168 nan 8.380 nan 0.000 0.451 89 S N -0.021 115.682 115.700 0.004 0.000 2.608 89 S HA 0.248 4.718 4.470 0.000 0.000 0.261 89 S C 0.048 174.645 174.600 -0.005 0.000 1.314 89 S CA -0.634 57.564 58.200 -0.002 0.000 0.992 89 S CB 1.082 64.281 63.200 -0.002 0.000 0.935 89 S HN 0.242 nan 8.310 nan 0.000 0.564 90 S N 1.059 116.753 115.700 -0.011 0.000 2.722 90 S HA 0.515 4.986 4.470 0.000 0.000 0.292 90 S C -0.396 174.187 174.600 -0.028 0.000 1.135 90 S CA -0.773 57.416 58.200 -0.018 0.000 1.003 90 S CB 0.616 63.807 63.200 -0.015 0.000 1.067 90 S HN 0.672 nan 8.310 nan 0.000 0.546 91 L N 1.383 122.571 121.223 -0.059 0.000 2.456 91 L HA 0.137 4.477 4.340 0.000 0.000 0.272 91 L C -0.144 176.732 176.870 0.010 0.000 1.189 91 L CA -0.462 54.320 54.840 -0.097 0.000 0.846 91 L CB -0.053 41.819 42.059 -0.312 0.000 1.111 91 L HN 0.639 nan 8.230 nan 0.000 0.475 92 c N 4.346 122.929 118.600 -0.029 0.000 2.632 92 c HA 0.214 4.784 4.570 0.000 0.000 0.415 92 c C -1.515 172.566 174.090 -0.015 0.000 1.332 92 c CA -1.230 55.077 56.329 -0.038 0.000 1.874 92 c CB -0.357 42.085 42.510 -0.113 0.000 2.596 92 c HN 0.527 nan 8.230 nan 0.000 0.590 93 P HA 0.327 nan 4.420 nan 0.000 0.268 93 P C -0.658 176.466 177.300 -0.294 0.000 1.205 93 P CA 0.539 63.531 63.100 -0.181 0.000 0.771 93 P CB 0.509 32.128 31.700 -0.136 0.000 0.858 94 I N -1.177 119.124 120.570 -0.449 0.000 2.994 94 I HA 0.451 4.621 4.170 0.000 0.000 0.306 94 I C 0.080 175.942 176.117 -0.426 0.000 1.195 94 I CA -1.033 59.975 61.300 -0.487 0.000 1.001 94 I CB 2.316 39.865 38.000 -0.751 0.000 1.244 94 I HN 0.029 nan 8.210 nan 0.000 0.437 95 N N 1.652 120.133 118.700 -0.363 0.000 2.397 95 N HA 0.337 5.077 4.740 0.000 0.000 0.190 95 N C 0.389 175.819 175.510 -0.133 0.000 1.099 95 N CA 0.627 53.557 53.050 -0.200 0.000 0.876 95 N CB 1.812 40.217 38.487 -0.137 0.000 1.143 95 N HN 0.925 nan 8.380 nan 0.000 0.468 96 G N -0.467 108.088 108.800 -0.409 0.000 2.664 96 G HA2 0.492 4.452 3.960 0.000 0.000 0.303 96 G HA3 0.492 4.452 3.960 0.000 0.000 0.303 96 G C -2.144 172.249 174.900 -0.844 0.000 1.243 96 G CA -0.693 44.168 45.100 -0.399 0.000 0.826 96 G HN 0.078 nan 8.290 nan 0.000 0.498 97 W N 0.187 121.457 121.300 -0.051 0.000 2.781 97 W HA 0.726 5.386 4.660 0.000 0.000 0.333 97 W C 0.073 176.694 176.519 0.170 0.000 1.047 97 W CA -0.647 56.710 57.345 0.020 0.000 1.236 97 W CB 2.233 31.733 29.460 0.066 0.000 1.394 97 W HN 0.735 nan 8.180 nan 0.000 0.466 98 A N 2.380 125.393 122.820 0.322 0.000 2.312 98 A HA 0.758 5.078 4.320 0.000 0.000 0.326 98 A C -0.316 177.398 177.584 0.217 0.000 1.172 98 A CA -0.770 51.421 52.037 0.257 0.000 0.821 98 A CB 0.487 19.550 19.000 0.105 0.000 1.166 98 A HN 0.565 nan 8.150 nan 0.000 0.493 99 V N 1.755 121.660 119.914 -0.015 0.000 2.599 99 V HA -0.025 4.095 4.120 0.000 0.000 0.300 99 V C 0.737 176.626 176.094 -0.341 0.000 1.034 99 V CA 0.556 62.457 62.300 -0.664 0.000 1.115 99 V CB -0.430 30.927 31.823 -0.777 0.000 0.934 99 V HN 0.961 nan 8.190 nan 0.000 0.485 100 Y N 2.922 122.867 120.300 -0.592 0.000 2.539 100 Y HA 0.309 4.859 4.550 0.000 0.000 0.284 100 Y C 1.212 176.963 175.900 -0.249 0.000 1.134 100 Y CA 0.599 58.529 58.100 -0.283 0.000 1.251 100 Y CB 0.726 39.105 38.460 -0.135 0.000 1.260 100 Y HN 0.884 nan 8.280 nan 0.000 0.528 101 S N -0.319 115.179 115.700 -0.335 0.000 2.611 101 S HA 0.513 4.983 4.470 0.000 0.000 0.268 101 S C -1.502 172.952 174.600 -0.243 0.000 1.156 101 S CA -1.066 56.953 58.200 -0.302 0.000 0.817 101 S CB 2.602 65.639 63.200 -0.271 0.000 1.122 101 S HN 0.138 nan 8.310 nan 0.000 0.466 102 K N 0.593 120.899 120.400 -0.157 0.000 2.589 102 K HA 0.325 4.645 4.320 0.000 0.000 0.253 102 K C -1.076 175.492 176.600 -0.053 0.000 0.974 102 K CA -0.329 55.911 56.287 -0.078 0.000 0.835 102 K CB 1.201 33.681 32.500 -0.033 0.000 1.272 102 K HN 0.752 nan 8.250 nan 0.000 0.444 103 D N 2.586 122.961 120.400 -0.042 0.000 2.354 103 D HA -0.027 4.613 4.640 0.000 0.000 0.209 103 D C -0.073 176.211 176.300 -0.027 0.000 1.015 103 D CA 0.150 54.119 54.000 -0.051 0.000 0.867 103 D CB -0.212 40.539 40.800 -0.083 0.000 0.933 103 D HN 0.760 nan 8.370 nan 0.000 0.520 104 N N -0.409 118.296 118.700 0.009 0.000 2.661 104 N HA -0.309 4.431 4.740 0.000 0.000 0.249 104 N C 0.978 176.497 175.510 0.016 0.000 1.142 104 N CA 0.717 53.786 53.050 0.032 0.000 0.727 104 N CB -1.022 37.485 38.487 0.034 0.000 1.099 104 N HN 0.389 nan 8.380 nan 0.000 0.558 105 S N -0.190 115.501 115.700 -0.014 0.000 2.392 105 S HA -0.229 4.241 4.470 0.000 0.000 0.232 105 S C 1.521 176.118 174.600 -0.006 0.000 1.041 105 S CA 1.485 59.659 58.200 -0.044 0.000 1.026 105 S CB -0.239 62.903 63.200 -0.098 0.000 0.845 105 S HN 0.501 nan 8.310 nan 0.000 0.465 106 I N 1.026 121.625 120.570 0.050 0.000 2.333 106 I HA -0.045 4.125 4.170 0.000 0.000 0.246 106 I C 3.090 179.339 176.117 0.221 0.000 1.106 106 I CA 0.932 62.304 61.300 0.120 0.000 1.411 106 I CB -0.325 37.766 38.000 0.152 0.000 1.082 106 I HN 0.219 nan 8.210 nan 0.000 0.420 107 R N 0.931 121.531 120.500 0.166 0.000 2.083 107 R HA -0.136 4.204 4.340 0.000 0.000 0.237 107 R C 2.322 178.650 176.300 0.047 0.000 1.137 107 R CA 1.550 57.728 56.100 0.131 0.000 0.951 107 R CB -0.342 30.013 30.300 0.091 0.000 0.851 107 R HN 0.329 nan 8.270 nan 0.000 0.434 108 I N -0.363 120.222 120.570 0.025 0.000 2.252 108 I HA -0.149 4.021 4.170 0.000 0.000 0.245 108 I C 2.426 178.522 176.117 -0.036 0.000 1.102 108 I CA 1.358 62.648 61.300 -0.017 0.000 1.385 108 I CB -0.611 37.372 38.000 -0.027 0.000 1.064 108 I HN 0.328 nan 8.210 nan 0.000 0.414 109 G N -0.265 108.528 108.800 -0.012 0.000 2.498 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 109 G C 1.701 176.587 174.900 -0.023 0.000 1.119 109 G CA 0.964 46.047 45.100 -0.030 0.000 0.766 109 G HN 0.376 nan 8.290 nan 0.000 0.552 110 S N -0.329 115.326 115.700 -0.075 0.000 2.387 110 S HA -0.142 4.328 4.470 0.000 0.000 0.230 110 S C 2.103 176.556 174.600 -0.244 0.000 1.035 110 S CA 2.212 60.178 58.200 -0.389 0.000 1.014 110 S CB -0.150 62.728 63.200 -0.537 0.000 0.836 110 S HN 0.607 nan 8.310 nan 0.000 0.466 111 K N -0.837 119.474 120.400 -0.149 0.000 2.412 111 K HA 0.255 4.575 4.320 0.000 0.000 0.201 111 K C 1.105 177.656 176.600 -0.082 0.000 1.275 111 K CA 0.512 56.733 56.287 -0.109 0.000 0.910 111 K CB -0.201 32.244 32.500 -0.092 0.000 1.346 111 K HN 0.306 nan 8.250 nan 0.000 0.490 112 G N 1.171 109.925 108.800 -0.076 0.000 2.699 112 G HA2 0.007 3.967 3.960 0.000 0.000 0.246 112 G HA3 0.007 3.967 3.960 0.000 0.000 0.246 112 G C -0.666 174.165 174.900 -0.115 0.000 1.219 112 G CA -0.310 44.747 45.100 -0.071 0.000 0.866 112 G HN 0.325 nan 8.290 nan 0.000 0.572 113 D N 0.625 120.937 120.400 -0.147 0.000 2.619 113 D HA 0.192 4.832 4.640 0.000 0.000 0.224 113 D C 0.059 176.098 176.300 -0.435 0.000 1.133 113 D CA 0.139 53.965 54.000 -0.291 0.000 1.017 113 D CB 0.813 41.393 40.800 -0.366 0.000 1.077 113 D HN -0.039 nan 8.370 nan 0.000 0.503 114 V N 2.037 121.762 119.914 -0.314 0.000 2.407 114 V HA 0.252 4.372 4.120 0.000 0.000 0.278 114 V C 0.672 176.605 176.094 -0.268 0.000 1.037 114 V CA -0.813 61.308 62.300 -0.299 0.000 0.900 114 V CB 0.653 32.367 31.823 -0.181 0.000 0.983 114 V HN 0.212 nan 8.190 nan 0.000 0.459 115 F N 3.018 122.833 119.950 -0.226 0.000 2.586 115 F HA 0.197 4.724 4.527 0.000 0.000 0.344 115 F C 0.654 176.348 175.800 -0.176 0.000 1.188 115 F CA 0.389 58.283 58.000 -0.177 0.000 1.359 115 F CB 0.753 39.660 39.000 -0.155 0.000 1.129 115 F HN 0.346 nan 8.300 nan 0.000 0.609 116 V N 4.907 124.902 119.914 0.135 0.000 2.481 116 V HA 0.726 4.846 4.120 0.000 0.000 0.286 116 V C -0.414 175.711 176.094 0.053 0.000 1.042 116 V CA -0.400 61.921 62.300 0.036 0.000 0.928 116 V CB 1.023 32.868 31.823 0.037 0.000 0.986 116 V HN 0.635 nan 8.190 nan 0.000 0.462 117 I N 3.820 124.401 120.570 0.019 0.000 3.263 117 I HA 0.800 4.970 4.170 0.000 0.000 0.314 117 I C -1.152 174.981 176.117 0.027 0.000 1.269 117 I CA -1.193 60.118 61.300 0.019 0.000 0.942 117 I CB 2.385 40.355 38.000 -0.050 0.000 1.305 117 I HN 0.542 nan 8.210 nan 0.000 0.474 118 R N 0.818 121.341 120.500 0.038 0.000 2.766 118 R HA 0.365 4.705 4.340 0.000 0.000 0.270 118 R C -1.297 175.030 176.300 0.045 0.000 1.035 118 R CA -0.861 55.245 56.100 0.011 0.000 0.911 118 R CB 1.321 31.613 30.300 -0.014 0.000 1.243 118 R HN 0.875 nan 8.270 nan 0.000 0.460 119 E N 0.110 120.325 120.200 0.025 0.000 2.230 119 E HA -0.156 4.194 4.350 0.000 0.000 0.206 119 E C -2.412 174.273 176.600 0.142 0.000 1.309 119 E CA 0.567 57.069 56.400 0.170 0.000 0.697 119 E CB -1.196 28.648 29.700 0.240 0.000 1.146 119 E HN 0.286 nan 8.360 nan 0.000 0.363 120 P HA 0.542 nan 4.420 nan 0.000 0.282 120 P C -0.477 176.434 177.300 -0.649 0.000 1.259 120 P CA -0.568 62.405 63.100 -0.211 0.000 0.826 120 P CB 0.825 32.410 31.700 -0.190 0.000 1.064 121 F N -1.020 118.494 119.950 -0.727 0.000 2.703 121 F HA 0.603 5.130 4.527 0.000 0.000 0.308 121 F C -1.732 173.741 175.800 -0.545 0.000 1.126 121 F CA -1.288 56.014 58.000 -1.162 0.000 0.959 121 F CB 0.477 39.134 39.000 -0.571 0.000 1.297 121 F HN 0.055 nan 8.300 nan 0.000 0.441 122 I N 2.030 122.401 120.570 -0.332 0.000 2.525 122 I HA 0.697 4.867 4.170 0.000 0.000 0.301 122 I C -0.247 175.940 176.117 0.115 0.000 0.992 122 I CA -0.800 60.339 61.300 -0.267 0.000 1.162 122 I CB 1.954 39.430 38.000 -0.874 0.000 1.332 122 I HN 0.759 nan 8.210 nan 0.000 0.458 123 S N 3.509 119.387 115.700 0.297 0.000 2.537 123 S HA 0.629 5.099 4.470 0.000 0.000 0.270 123 S C -1.406 173.595 174.600 0.667 0.000 1.142 123 S CA -0.481 58.063 58.200 0.573 0.000 0.870 123 S CB 1.230 64.848 63.200 0.697 0.000 1.112 123 S HN 0.684 nan 8.310 nan 0.000 0.466 124 c N 2.840 121.783 118.600 0.571 0.000 2.634 124 c HA 0.895 5.465 4.570 0.000 0.000 0.313 124 c C 0.990 175.161 174.090 0.135 0.000 1.198 124 c CA -0.663 55.914 56.329 0.413 0.000 1.605 124 c CB 1.036 43.741 42.510 0.325 0.000 2.196 124 c HN 0.996 nan 8.230 nan 0.000 0.486 125 S N 0.913 116.579 115.700 -0.058 0.000 2.521 125 S HA 0.308 4.778 4.470 0.000 0.000 0.278 125 S C 1.006 175.495 174.600 -0.185 0.000 1.140 125 S CA -0.016 57.873 58.200 -0.519 0.000 1.028 125 S CB -0.049 62.532 63.200 -1.031 0.000 1.203 125 S HN 0.921 nan 8.310 nan 0.000 0.491 126 H N -0.017 118.833 119.070 -0.366 0.000 2.551 126 H HA 0.360 4.916 4.556 0.000 0.000 0.266 126 H C 1.345 176.614 175.328 -0.098 0.000 0.964 126 H CA 0.458 56.415 56.048 -0.153 0.000 1.180 126 H CB -0.426 29.271 29.762 -0.108 0.000 1.408 126 H HN 0.452 nan 8.280 nan 0.000 0.563 127 L N 0.156 121.085 121.223 -0.491 0.000 2.547 127 L HA 0.236 4.576 4.340 0.000 0.000 0.218 127 L C 0.679 177.476 176.870 -0.122 0.000 1.048 127 L CA 0.286 54.923 54.840 -0.339 0.000 0.859 127 L CB 0.414 42.207 42.059 -0.443 0.000 1.128 127 L HN 0.247 nan 8.230 nan 0.000 0.483 128 E N -1.151 119.015 120.200 -0.058 0.000 2.446 128 E HA 0.411 4.761 4.350 0.000 0.000 0.276 128 E C -1.673 175.027 176.600 0.168 0.000 0.969 128 E CA -0.894 55.541 56.400 0.058 0.000 0.800 128 E CB 2.213 31.947 29.700 0.057 0.000 1.341 128 E HN -0.133 nan 8.360 nan 0.000 0.460 129 c N 0.803 119.518 118.600 0.191 0.000 2.417 129 c HA 0.661 5.231 4.570 0.000 0.000 0.324 129 c C -0.200 173.982 174.090 0.153 0.000 1.240 129 c CA -0.478 56.005 56.329 0.257 0.000 1.632 129 c CB 0.455 43.154 42.510 0.315 0.000 2.241 129 c HN 0.597 nan 8.230 nan 0.000 0.499 130 R N 0.897 121.483 120.500 0.144 0.000 2.892 130 R HA 0.724 5.064 4.340 0.000 0.000 0.265 130 R C -0.980 175.211 176.300 -0.182 0.000 1.025 130 R CA -0.546 55.483 56.100 -0.119 0.000 0.982 130 R CB 1.867 31.922 30.300 -0.408 0.000 1.185 130 R HN 0.617 nan 8.270 nan 0.000 0.484 131 T N 1.911 116.259 114.554 -0.343 0.000 2.786 131 T HA 0.466 4.816 4.350 0.000 0.000 0.283 131 T C -0.910 173.464 174.700 -0.543 0.000 0.992 131 T CA -0.398 61.515 62.100 -0.312 0.000 0.954 131 T CB 0.317 69.084 68.868 -0.169 0.000 0.934 131 T HN 0.168 nan 8.240 nan 0.000 0.440 132 F N 3.421 122.885 119.950 -0.810 0.000 2.440 132 F HA 0.817 5.344 4.527 0.000 0.000 0.328 132 F C -0.025 175.274 175.800 -0.835 0.000 1.070 132 F CA -1.210 56.135 58.000 -1.091 0.000 1.011 132 F CB 1.108 39.194 39.000 -1.525 0.000 1.226 132 F HN 0.575 nan 8.300 nan 0.000 0.491 133 F N -1.039 118.678 119.950 -0.388 0.000 2.741 133 F HA 0.628 5.155 4.527 0.000 0.000 0.311 133 F C -2.208 173.478 175.800 -0.190 0.000 1.149 133 F CA -1.621 56.219 58.000 -0.268 0.000 0.930 133 F CB 1.003 39.852 39.000 -0.252 0.000 1.312 133 F HN 0.171 nan 8.300 nan 0.000 0.450 134 L N 2.761 124.050 121.223 0.110 0.000 2.276 134 L HA 0.523 4.863 4.340 0.000 0.000 0.286 134 L C 0.384 177.307 176.870 0.089 0.000 1.024 134 L CA -0.658 54.209 54.840 0.047 0.000 0.826 134 L CB 1.663 43.773 42.059 0.084 0.000 1.211 134 L HN 0.984 nan 8.230 nan 0.000 0.422 135 T N -0.607 113.958 114.554 0.018 0.000 2.754 135 T HA 0.159 4.509 4.350 0.000 0.000 0.286 135 T C 0.504 175.220 174.700 0.027 0.000 0.997 135 T CA -0.511 61.569 62.100 -0.034 0.000 0.982 135 T CB 1.327 69.991 68.868 -0.340 0.000 1.027 135 T HN 0.485 nan 8.240 nan 0.000 0.529 136 Q N -0.236 119.602 119.800 0.063 0.000 2.175 136 Q HA 0.247 4.587 4.340 0.000 0.000 0.225 136 Q C 1.282 177.362 176.000 0.133 0.000 0.837 136 Q CA 0.425 56.295 55.803 0.112 0.000 1.032 136 Q CB 0.553 29.362 28.738 0.117 0.000 1.137 136 Q HN 1.233 nan 8.270 nan 0.000 0.483 137 G N 1.137 110.004 108.800 0.112 0.000 2.283 137 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 137 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 137 G C 0.146 175.121 174.900 0.125 0.000 1.029 137 G CA 0.608 45.785 45.100 0.127 0.000 0.840 137 G HN 0.608 nan 8.290 nan 0.000 0.505 138 A N -1.437 121.499 122.820 0.194 0.000 2.581 138 A HA 0.863 5.183 4.320 0.000 0.000 0.290 138 A C -0.527 177.135 177.584 0.130 0.000 1.119 138 A CA -0.709 51.409 52.037 0.134 0.000 0.670 138 A CB 1.039 20.112 19.000 0.122 0.000 1.280 138 A HN 0.785 nan 8.150 nan 0.000 0.425 139 L N 0.408 121.640 121.223 0.015 0.000 2.334 139 L HA 0.537 4.877 4.340 0.000 0.000 0.270 139 L C -0.334 176.467 176.870 -0.115 0.000 1.018 139 L CA -0.842 53.947 54.840 -0.084 0.000 0.811 139 L CB 1.353 43.315 42.059 -0.161 0.000 1.271 139 L HN 0.645 nan 8.230 nan 0.000 0.443 140 L N 1.729 122.845 121.223 -0.179 0.000 2.461 140 L HA 0.082 4.423 4.340 0.000 0.000 0.272 140 L C 0.802 177.550 176.870 -0.202 0.000 1.197 140 L CA 0.134 54.800 54.840 -0.291 0.000 0.836 140 L CB 0.029 41.915 42.059 -0.290 0.000 1.105 140 L HN 0.736 nan 8.230 nan 0.000 0.477 141 N N 0.722 119.275 118.700 -0.246 0.000 2.741 141 N HA -0.204 4.536 4.740 0.000 0.000 0.250 141 N C -0.718 174.753 175.510 -0.064 0.000 1.115 141 N CA 1.085 54.085 53.050 -0.083 0.000 0.724 141 N CB -0.862 37.619 38.487 -0.010 0.000 1.090 141 N HN 0.786 nan 8.380 nan 0.000 0.558 142 D N -0.523 119.831 120.400 -0.076 0.000 2.433 142 D HA 0.331 4.971 4.640 0.000 0.000 0.236 142 D C 1.311 177.587 176.300 -0.040 0.000 1.026 142 D CA -0.483 53.498 54.000 -0.032 0.000 0.884 142 D CB 0.999 41.803 40.800 0.007 0.000 1.384 142 D HN 0.148 nan 8.370 nan 0.000 0.477 143 K N 1.360 121.709 120.400 -0.085 0.000 2.152 143 K HA -0.191 4.129 4.320 0.000 0.000 0.206 143 K C 0.902 177.391 176.600 -0.186 0.000 1.048 143 K CA 1.171 57.365 56.287 -0.155 0.000 0.933 143 K CB -0.263 32.090 32.500 -0.245 0.000 0.721 143 K HN 0.476 nan 8.250 nan 0.000 0.447 144 H N 0.601 119.670 119.070 -0.002 0.000 2.567 144 H HA 0.014 4.570 4.556 0.000 0.000 0.276 144 H C 1.379 176.719 175.328 0.019 0.000 1.016 144 H CA 0.949 56.997 56.048 0.001 0.000 1.186 144 H CB 0.317 30.068 29.762 -0.017 0.000 1.351 144 H HN 0.362 nan 8.280 nan 0.000 0.605 145 S N -0.170 115.582 115.700 0.087 0.000 2.605 145 S HA -0.026 4.444 4.470 0.000 0.000 0.217 145 S C 1.139 175.821 174.600 0.138 0.000 0.958 145 S CA -0.363 57.886 58.200 0.082 0.000 0.919 145 S CB -0.148 63.031 63.200 -0.036 0.000 0.780 145 S HN 0.443 nan 8.310 nan 0.000 0.507 146 N N 0.871 119.634 118.700 0.105 0.000 2.234 146 N HA -0.098 4.642 4.740 0.000 0.000 0.211 146 N C 1.086 176.664 175.510 0.112 0.000 1.171 146 N CA 0.940 54.052 53.050 0.104 0.000 0.862 146 N CB -0.439 38.081 38.487 0.054 0.000 0.860 146 N HN 0.384 nan 8.380 nan 0.000 0.356 147 G N -0.182 108.663 108.800 0.075 0.000 3.157 147 G HA2 -0.096 3.864 3.960 0.000 0.000 0.232 147 G HA3 -0.096 3.864 3.960 0.000 0.000 0.232 147 G C 0.642 175.583 174.900 0.067 0.000 0.989 147 G CA 0.562 45.696 45.100 0.056 0.000 1.826 147 G HN 0.640 nan 8.290 nan 0.000 0.580 148 T N -2.472 112.142 114.554 0.099 0.000 3.496 148 T HA 0.076 4.426 4.350 0.000 0.000 0.253 148 T C 1.493 176.232 174.700 0.065 0.000 1.134 148 T CA 0.294 62.455 62.100 0.102 0.000 0.993 148 T CB 0.240 69.195 68.868 0.144 0.000 1.018 148 T HN 0.087 nan 8.240 nan 0.000 0.571 149 V N 0.583 120.515 119.914 0.031 0.000 3.644 149 V HA 0.068 4.188 4.120 0.000 0.000 0.267 149 V C 2.423 178.516 176.094 -0.002 0.000 1.277 149 V CA 0.295 62.594 62.300 -0.001 0.000 1.096 149 V CB -0.174 31.628 31.823 -0.033 0.000 0.828 149 V HN 0.624 nan 8.190 nan 0.000 0.446 150 K N 0.208 120.611 120.400 0.005 0.000 2.286 150 K HA -0.230 4.090 4.320 0.000 0.000 0.203 150 K C 0.858 177.438 176.600 -0.032 0.000 1.045 150 K CA 1.661 57.939 56.287 -0.014 0.000 0.935 150 K CB -0.095 32.399 32.500 -0.009 0.000 0.737 150 K HN 0.366 nan 8.250 nan 0.000 0.460 151 D N 0.077 120.471 120.400 -0.009 0.000 4.107 151 D HA -0.171 4.469 4.640 0.000 0.000 0.191 151 D C -0.389 175.891 176.300 -0.034 0.000 0.972 151 D CA 1.676 55.667 54.000 -0.014 0.000 2.275 151 D CB -0.739 40.031 40.800 -0.051 0.000 1.156 151 D HN 0.343 nan 8.370 nan 0.000 0.442 152 R N 0.840 121.233 120.500 -0.179 0.000 2.460 152 R HA 0.659 4.999 4.340 0.000 0.000 0.303 152 R C -0.110 176.072 176.300 -0.197 0.000 0.968 152 R CA -0.075 55.818 56.100 -0.344 0.000 0.889 152 R CB 2.170 31.875 30.300 -0.992 0.000 1.123 152 R HN 0.356 nan 8.270 nan 0.000 0.455 153 S N 1.524 117.196 115.700 -0.047 0.000 2.578 153 S HA 0.306 4.776 4.470 0.000 0.000 0.272 153 S C -2.562 172.045 174.600 0.012 0.000 1.145 153 S CA -1.162 57.012 58.200 -0.042 0.000 0.835 153 S CB 1.904 65.089 63.200 -0.025 0.000 1.104 153 S HN 0.270 nan 8.310 nan 0.000 0.458 154 P HA 0.061 nan 4.420 nan 0.000 0.225 154 P C 0.449 177.672 177.300 -0.129 0.000 1.148 154 P CA 1.195 64.198 63.100 -0.161 0.000 0.779 154 P CB -0.227 31.308 31.700 -0.276 0.000 0.780 155 H N -2.748 116.383 119.070 0.101 0.000 2.553 155 H HA 0.190 4.746 4.556 0.000 0.000 0.265 155 H C 0.861 176.241 175.328 0.088 0.000 0.964 155 H CA -0.456 55.642 56.048 0.083 0.000 1.156 155 H CB 0.028 29.830 29.762 0.067 0.000 1.411 155 H HN -0.126 nan 8.280 nan 0.000 0.558 156 R N 2.382 122.988 120.500 0.176 0.000 2.449 156 R HA 0.090 4.430 4.340 0.000 0.000 0.296 156 R C -0.281 176.072 176.300 0.089 0.000 1.047 156 R CA 0.256 56.443 56.100 0.146 0.000 1.018 156 R CB 0.231 30.656 30.300 0.209 0.000 0.962 156 R HN 0.307 nan 8.270 nan 0.000 0.428 157 T N 1.289 115.854 114.554 0.019 0.000 2.909 157 T HA 0.445 4.795 4.350 0.000 0.000 0.299 157 T C -1.089 173.475 174.700 -0.227 0.000 1.073 157 T CA -1.030 61.032 62.100 -0.065 0.000 0.999 157 T CB 1.277 70.183 68.868 0.063 0.000 1.098 157 T HN 0.321 nan 8.240 nan 0.000 0.477 158 L N 3.204 124.204 121.223 -0.372 0.000 2.265 158 L HA 0.735 5.075 4.340 0.000 0.000 0.288 158 L C -0.710 175.740 176.870 -0.700 0.000 1.058 158 L CA -0.171 54.399 54.840 -0.450 0.000 0.809 158 L CB 0.089 41.947 42.059 -0.334 0.000 1.179 158 L HN 0.844 nan 8.230 nan 0.000 0.429 159 M N 3.363 122.422 119.600 -0.902 0.000 2.704 159 M HA 0.678 5.159 4.480 0.000 0.000 0.284 159 M C -0.590 174.779 176.300 -1.552 0.000 1.275 159 M CA -0.662 54.024 55.300 -1.024 0.000 0.811 159 M CB 2.589 34.754 32.600 -0.724 0.000 1.741 159 M HN 0.648 nan 8.290 nan 0.000 0.458 160 S N 0.023 115.060 115.700 -1.105 0.000 2.579 160 S HA 0.919 5.389 4.470 0.000 0.000 0.272 160 S C -0.995 173.328 174.600 -0.462 0.000 1.141 160 S CA -0.827 56.732 58.200 -1.069 0.000 0.843 160 S CB 1.791 63.994 63.200 -1.661 0.000 1.122 160 S HN 1.159 nan 8.310 nan 0.000 0.468 161 C N -1.266 117.857 119.300 -0.295 0.000 3.318 161 C HA 0.855 5.315 4.460 0.000 0.000 0.322 161 C C -3.076 171.809 174.990 -0.176 0.000 1.398 161 C CA -1.869 57.061 59.018 -0.146 0.000 1.339 161 C CB 0.979 28.726 27.740 0.012 0.000 1.668 161 C HN 0.768 nan 8.230 nan 0.000 0.462 162 P HA 0.237 nan 4.420 nan 0.000 0.268 162 P C 0.304 177.544 177.300 -0.101 0.000 1.205 162 P CA 0.622 63.661 63.100 -0.102 0.000 0.771 162 P CB 0.492 32.150 31.700 -0.071 0.000 0.858 163 V N -0.389 119.470 119.914 -0.092 0.000 2.720 163 V HA 0.296 4.416 4.120 0.000 0.000 0.307 163 V C 1.644 177.659 176.094 -0.130 0.000 1.071 163 V CA 0.710 62.946 62.300 -0.106 0.000 1.199 163 V CB -1.010 30.770 31.823 -0.072 0.000 0.900 163 V HN 1.034 nan 8.190 nan 0.000 0.494 164 G N 2.449 111.171 108.800 -0.131 0.000 2.268 164 G HA2 -0.214 3.746 3.960 0.000 0.000 0.240 164 G HA3 -0.214 3.746 3.960 0.000 0.000 0.240 164 G C 0.045 174.885 174.900 -0.101 0.000 1.010 164 G CA 0.318 45.341 45.100 -0.128 0.000 0.618 164 G HN 0.896 nan 8.290 nan 0.000 0.516 165 E N 0.930 121.072 120.200 -0.096 0.000 2.301 165 E HA 0.595 4.945 4.350 0.000 0.000 0.275 165 E C 0.585 177.123 176.600 -0.104 0.000 1.030 165 E CA -0.050 56.300 56.400 -0.085 0.000 0.852 165 E CB 1.332 30.990 29.700 -0.070 0.000 1.060 165 E HN 0.637 nan 8.360 nan 0.000 0.401 166 A N 4.569 127.328 122.820 -0.101 0.000 2.450 166 A HA 0.237 4.557 4.320 0.000 0.000 0.255 166 A C -2.093 175.389 177.584 -0.171 0.000 1.096 166 A CA -1.276 50.679 52.037 -0.136 0.000 0.778 166 A CB -0.150 18.784 19.000 -0.110 0.000 1.031 166 A HN 0.356 nan 8.150 nan 0.000 0.494 167 P HA 0.117 nan 4.420 nan 0.000 0.271 167 P C 0.008 177.225 177.300 -0.139 0.000 1.233 167 P CA 0.433 63.351 63.100 -0.304 0.000 0.764 167 P CB 1.482 32.560 31.700 -1.037 0.000 0.825 168 S N 3.339 118.989 115.700 -0.083 0.000 4.174 168 S HA 0.197 4.667 4.470 0.000 0.000 0.210 168 S C 0.780 175.153 174.600 -0.378 0.000 1.163 168 S CA -0.095 57.845 58.200 -0.434 0.000 1.560 168 S CB -0.718 62.228 63.200 -0.424 0.000 1.473 168 S HN 0.422 nan 8.310 nan 0.000 0.742 169 Y N 2.041 122.298 120.300 -0.071 0.000 4.014 169 Y HA -0.320 4.230 4.550 0.000 0.000 0.369 169 Y C 1.403 177.292 175.900 -0.018 0.000 0.907 169 Y CA 1.377 59.450 58.100 -0.045 0.000 2.612 169 Y CB -1.414 37.005 38.460 -0.070 0.000 1.066 169 Y HN 0.760 nan 8.280 nan 0.000 0.547 170 N N -0.833 117.929 118.700 0.105 0.000 2.159 170 N HA 0.095 4.835 4.740 0.000 0.000 0.217 170 N C -0.665 174.883 175.510 0.064 0.000 1.223 170 N CA 0.280 53.370 53.050 0.066 0.000 0.896 170 N CB 0.469 38.975 38.487 0.031 0.000 1.064 170 N HN 0.034 nan 8.380 nan 0.000 0.518 171 S N 0.885 116.659 115.700 0.123 0.000 2.462 171 S HA 0.324 4.794 4.470 0.000 0.000 0.294 171 S C -0.278 174.359 174.600 0.062 0.000 1.144 171 S CA -0.782 57.501 58.200 0.139 0.000 1.088 171 S CB 2.061 65.483 63.200 0.370 0.000 1.009 171 S HN 0.298 nan 8.310 nan 0.000 0.484 172 R N 2.382 122.840 120.500 -0.070 0.000 2.357 172 R HA 0.303 4.643 4.340 0.000 0.000 0.296 172 R C -0.874 175.360 176.300 -0.110 0.000 1.052 172 R CA -0.422 55.626 56.100 -0.086 0.000 0.988 172 R CB 0.399 30.587 30.300 -0.186 0.000 1.025 172 R HN 0.564 nan 8.270 nan 0.000 0.469 173 F N 3.617 123.489 119.950 -0.130 0.000 2.399 173 F HA 0.155 4.682 4.527 0.000 0.000 0.342 173 F C 0.565 176.273 175.800 -0.153 0.000 1.106 173 F CA 0.172 58.087 58.000 -0.142 0.000 1.196 173 F CB 1.138 40.091 39.000 -0.079 0.000 1.163 173 F HN 0.668 nan 8.300 nan 0.000 0.547 174 E N 2.133 121.733 120.200 -0.999 0.000 2.378 174 E HA 0.169 4.519 4.350 0.000 0.000 0.200 174 E C -0.215 175.993 176.600 -0.653 0.000 0.882 174 E CA 0.256 56.293 56.400 -0.604 0.000 1.061 174 E CB 0.746 30.189 29.700 -0.428 0.000 1.049 174 E HN 0.474 nan 8.360 nan 0.000 0.494 175 S N -0.458 114.622 115.700 -1.034 0.000 2.627 175 S HA 0.314 4.784 4.470 0.000 0.000 0.268 175 S C -1.639 172.743 174.600 -0.364 0.000 1.130 175 S CA -0.619 57.294 58.200 -0.479 0.000 0.819 175 S CB 1.441 64.504 63.200 -0.227 0.000 1.100 175 S HN -0.085 nan 8.310 nan 0.000 0.465 176 V N 2.283 122.191 119.914 -0.009 0.000 2.432 176 V HA 0.815 4.935 4.120 0.000 0.000 0.271 176 V C 0.429 176.460 176.094 -0.105 0.000 1.046 176 V CA 0.575 62.898 62.300 0.038 0.000 0.945 176 V CB 0.105 31.990 31.823 0.105 0.000 0.992 176 V HN 1.101 nan 8.190 nan 0.000 0.471 177 A N 5.185 127.933 122.820 -0.121 0.000 2.599 177 A HA 0.630 4.950 4.320 0.000 0.000 0.294 177 A C -0.512 177.022 177.584 -0.084 0.000 1.055 177 A CA -0.699 51.199 52.037 -0.232 0.000 0.683 177 A CB 1.131 19.983 19.000 -0.248 0.000 1.278 177 A HN 0.974 nan 8.150 nan 0.000 0.412 178 W N 0.802 122.103 121.300 0.002 0.000 2.818 178 W HA 0.594 5.254 4.660 0.000 0.000 0.403 178 W C -0.085 176.456 176.519 0.036 0.000 0.991 178 W CA 0.196 57.551 57.345 0.017 0.000 1.925 178 W CB 0.289 29.756 29.460 0.012 0.000 1.166 178 W HN 0.899 nan 8.180 nan 0.000 0.605 179 S N 0.707 116.438 115.700 0.052 0.000 2.570 179 S HA 0.619 5.089 4.470 0.000 0.000 0.286 179 S C -1.030 173.541 174.600 -0.048 0.000 1.143 179 S CA 0.063 58.315 58.200 0.087 0.000 0.921 179 S CB 0.853 64.131 63.200 0.130 0.000 1.108 179 S HN 0.399 nan 8.310 nan 0.000 0.456 180 A N 2.396 125.240 122.820 0.040 0.000 2.529 180 A HA 1.000 5.320 4.320 0.000 0.000 0.296 180 A C -0.499 177.089 177.584 0.007 0.000 1.205 180 A CA -0.357 51.688 52.037 0.014 0.000 0.671 180 A CB 1.333 20.360 19.000 0.045 0.000 1.301 180 A HN 1.500 nan 8.150 nan 0.000 0.450 181 S N -1.966 113.722 115.700 -0.021 0.000 2.595 181 S HA 0.832 5.302 4.470 0.000 0.000 0.270 181 S C -1.458 173.102 174.600 -0.066 0.000 1.145 181 S CA 0.434 58.544 58.200 -0.150 0.000 0.825 181 S CB 1.351 64.475 63.200 -0.127 0.000 1.107 181 S HN 2.635 nan 8.310 nan 0.000 0.461 182 A N 0.728 123.487 122.820 -0.102 0.000 2.590 182 A HA 0.756 5.076 4.320 0.000 0.000 0.294 182 A C -0.888 176.755 177.584 0.099 0.000 1.046 182 A CA -0.159 51.831 52.037 -0.079 0.000 0.684 182 A CB 0.268 18.950 19.000 -0.530 0.000 1.279 182 A HN 2.253 nan 8.150 nan 0.000 0.415 183 c N -0.348 118.407 118.600 0.258 0.000 3.284 183 c HA 0.828 5.398 4.570 0.000 0.000 0.338 183 c C -0.746 173.433 174.090 0.149 0.000 1.237 183 c CA -0.775 55.729 56.329 0.292 0.000 1.276 183 c CB 0.525 43.146 42.510 0.184 0.000 1.601 183 c HN 1.299 nan 8.230 nan 0.000 0.494 184 H N 0.959 119.873 119.070 -0.259 0.000 2.476 184 H HA 0.511 5.067 4.556 0.000 0.000 0.328 184 H C 0.515 175.705 175.328 -0.230 0.000 1.073 184 H CA 0.126 55.832 56.048 -0.570 0.000 1.229 184 H CB 1.330 30.357 29.762 -1.224 0.000 1.432 184 H HN 0.842 nan 8.280 nan 0.000 0.477 185 D N 2.827 123.133 120.400 -0.157 0.000 2.325 185 D HA 0.132 4.772 4.640 0.000 0.000 0.225 185 D C 1.439 177.755 176.300 0.027 0.000 1.096 185 D CA 0.522 54.518 54.000 -0.008 0.000 0.844 185 D CB 0.207 41.018 40.800 0.017 0.000 0.925 185 D HN 0.872 nan 8.370 nan 0.000 0.513 186 G N -0.819 108.078 108.800 0.163 0.000 2.279 186 G HA2 -0.315 3.645 3.960 0.000 0.000 0.223 186 G HA3 -0.315 3.645 3.960 0.000 0.000 0.223 186 G C 1.184 176.011 174.900 -0.122 0.000 1.015 186 G CA 0.446 45.527 45.100 -0.030 0.000 0.621 186 G HN 0.401 nan 8.290 nan 0.000 0.506 187 T N -0.108 114.415 114.554 -0.052 0.000 3.111 187 T HA 0.494 4.844 4.350 0.000 0.000 0.236 187 T C 1.040 175.646 174.700 -0.157 0.000 0.984 187 T CA 1.723 63.798 62.100 -0.042 0.000 1.195 187 T CB 0.232 69.109 68.868 0.015 0.000 0.929 187 T HN 1.465 nan 8.240 nan 0.000 0.431 188 S N -0.918 114.408 115.700 -0.623 0.000 2.651 188 S HA 0.612 5.082 4.470 0.000 0.000 0.279 188 S C -1.891 171.963 174.600 -1.245 0.000 1.148 188 S CA -1.183 56.467 58.200 -0.917 0.000 0.837 188 S CB 0.987 63.607 63.200 -0.965 0.000 1.138 188 S HN 0.399 nan 8.310 nan 0.000 0.478 189 W N 0.869 121.765 121.300 -0.674 0.000 2.218 189 W HA 0.550 5.210 4.660 0.000 0.000 0.326 189 W C -0.227 176.133 176.519 -0.264 0.000 1.276 189 W CA -0.343 56.815 57.345 -0.313 0.000 1.210 189 W CB 1.109 30.569 29.460 -0.001 0.000 1.143 189 W HN 0.597 nan 8.180 nan 0.000 0.563 190 L N 4.730 126.076 121.223 0.205 0.000 2.325 190 L HA 0.629 4.969 4.340 0.000 0.000 0.281 190 L C -0.051 176.916 176.870 0.161 0.000 1.004 190 L CA -0.297 54.653 54.840 0.183 0.000 0.823 190 L CB 0.924 43.090 42.059 0.178 0.000 1.236 190 L HN 0.377 nan 8.230 nan 0.000 0.415 191 T N 2.770 117.383 114.554 0.097 0.000 2.912 191 T HA 0.777 5.128 4.350 0.000 0.000 0.288 191 T C -0.227 174.464 174.700 -0.015 0.000 1.030 191 T CA -0.581 61.529 62.100 0.017 0.000 1.020 191 T CB 1.444 70.309 68.868 -0.004 0.000 1.056 191 T HN 0.511 nan 8.240 nan 0.000 0.480 192 I N 1.516 122.056 120.570 -0.050 0.000 2.468 192 I HA 0.577 4.747 4.170 0.000 0.000 0.285 192 I C 0.195 176.248 176.117 -0.107 0.000 1.039 192 I CA -0.818 60.435 61.300 -0.079 0.000 1.074 192 I CB 1.955 39.905 38.000 -0.083 0.000 1.228 192 I HN 0.994 nan 8.210 nan 0.000 0.436 193 G N 7.420 116.137 108.800 -0.138 0.000 2.644 193 G HA2 0.707 4.667 3.960 0.000 0.000 0.300 193 G HA3 0.707 4.667 3.960 0.000 0.000 0.300 193 G C -0.817 173.923 174.900 -0.267 0.000 1.395 193 G CA -0.366 44.620 45.100 -0.190 0.000 0.964 193 G HN 0.444 nan 8.290 nan 0.000 0.511 194 I N 1.765 122.092 120.570 -0.405 0.000 2.353 194 I HA 0.578 4.748 4.170 0.000 0.000 0.293 194 I C 0.451 175.952 176.117 -1.026 0.000 0.992 194 I CA -0.277 60.647 61.300 -0.626 0.000 1.268 194 I CB 1.841 39.406 38.000 -0.724 0.000 1.387 194 I HN 0.465 nan 8.210 nan 0.000 0.478 195 S N 3.038 118.280 115.700 -0.764 0.000 2.776 195 S HA 0.927 5.397 4.470 0.000 0.000 0.292 195 S C -0.452 174.103 174.600 -0.075 0.000 1.187 195 S CA 0.194 58.029 58.200 -0.607 0.000 0.834 195 S CB 1.714 64.757 63.200 -0.262 0.000 1.199 195 S HN 1.217 nan 8.310 nan 0.000 0.514 196 G N 1.386 110.323 108.800 0.228 0.000 2.566 196 G HA2 0.011 3.971 3.960 0.000 0.000 0.599 196 G HA3 0.011 3.971 3.960 0.000 0.000 0.599 196 G C -3.272 171.829 174.900 0.335 0.000 1.292 196 G CA -0.406 44.826 45.100 0.219 0.000 0.922 196 G HN 0.684 nan 8.290 nan 0.000 0.514 197 P HA 0.312 nan 4.420 nan 0.000 0.274 197 P C 0.035 177.401 177.300 0.110 0.000 1.237 197 P CA -0.064 63.098 63.100 0.104 0.000 0.793 197 P CB 0.703 32.432 31.700 0.048 0.000 0.977 198 D N 0.828 121.228 120.400 0.001 0.000 2.182 198 D HA -0.162 4.478 4.640 0.000 0.000 0.201 198 D C 1.206 177.507 176.300 0.002 0.000 0.986 198 D CA 1.589 55.572 54.000 -0.029 0.000 0.847 198 D CB -0.669 40.065 40.800 -0.110 0.000 0.942 198 D HN 0.549 nan 8.370 nan 0.000 0.467 199 N N -0.678 118.021 118.700 -0.000 0.000 2.314 199 N HA 0.149 4.889 4.740 0.000 0.000 0.200 199 N C 0.829 176.343 175.510 0.006 0.000 1.135 199 N CA 0.309 53.354 53.050 -0.009 0.000 0.835 199 N CB 0.524 39.003 38.487 -0.014 0.000 0.989 199 N HN 0.073 nan 8.380 nan 0.000 0.478 200 G N -1.558 107.262 108.800 0.033 0.000 5.540 200 G HA2 0.435 4.395 3.960 0.000 0.000 0.197 200 G HA3 0.435 4.395 3.960 0.000 0.000 0.197 200 G C -0.269 174.665 174.900 0.056 0.000 0.747 200 G CA -0.120 45.001 45.100 0.035 0.000 0.706 200 G HN 0.486 nan 8.290 nan 0.000 0.292 201 A N 0.116 122.992 122.820 0.094 0.000 2.531 201 A HA 0.572 4.892 4.320 0.000 0.000 0.236 201 A C 0.306 177.891 177.584 0.001 0.000 1.062 201 A CA 0.405 52.503 52.037 0.102 0.000 0.760 201 A CB 1.116 20.260 19.000 0.241 0.000 0.995 201 A HN 1.467 nan 8.150 nan 0.000 0.501 202 V N 1.961 121.843 119.914 -0.052 0.000 2.531 202 V HA 0.718 4.838 4.120 0.000 0.000 0.301 202 V C 0.172 176.187 176.094 -0.133 0.000 1.034 202 V CA -0.087 62.174 62.300 -0.064 0.000 0.865 202 V CB 1.346 33.150 31.823 -0.031 0.000 0.995 202 V HN 1.602 nan 8.190 nan 0.000 0.424 203 A N 6.148 128.890 122.820 -0.130 0.000 2.320 203 A HA 0.717 5.037 4.320 0.000 0.000 0.287 203 A C -0.402 177.109 177.584 -0.122 0.000 1.181 203 A CA -0.376 51.562 52.037 -0.165 0.000 0.831 203 A CB 0.879 19.771 19.000 -0.180 0.000 1.102 203 A HN 1.220 nan 8.150 nan 0.000 0.513 204 V N 5.035 124.879 119.914 -0.116 0.000 2.350 204 V HA 0.256 4.376 4.120 0.000 0.000 0.276 204 V C 0.042 176.098 176.094 -0.064 0.000 1.028 204 V CA -0.246 62.010 62.300 -0.073 0.000 0.860 204 V CB 0.802 32.592 31.823 -0.055 0.000 0.990 204 V HN 0.736 nan 8.190 nan 0.000 0.453 205 L N 5.338 126.532 121.223 -0.048 0.000 2.334 205 L HA 0.607 4.947 4.340 0.000 0.000 0.277 205 L C 0.023 176.903 176.870 0.016 0.000 1.075 205 L CA -0.491 54.334 54.840 -0.025 0.000 0.804 205 L CB 1.154 43.194 42.059 -0.031 0.000 1.174 205 L HN 0.557 nan 8.230 nan 0.000 0.438 206 K N 2.706 123.134 120.400 0.046 0.000 2.427 206 K HA 0.427 4.747 4.320 0.000 0.000 0.252 206 K C -1.669 175.026 176.600 0.159 0.000 0.931 206 K CA -0.712 55.626 56.287 0.085 0.000 0.793 206 K CB 2.819 35.353 32.500 0.055 0.000 1.211 206 K HN 0.355 nan 8.250 nan 0.000 0.426 207 Y N 2.760 123.072 120.300 0.020 0.000 2.341 207 Y HA 0.142 4.692 4.550 0.000 0.000 0.338 207 Y C 0.425 176.351 175.900 0.043 0.000 0.965 207 Y CA -0.340 57.774 58.100 0.022 0.000 1.108 207 Y CB 1.052 39.508 38.460 -0.006 0.000 1.180 207 Y HN 0.756 nan 8.280 nan 0.000 0.458 208 N N 4.075 122.640 118.700 -0.226 0.000 2.721 208 N HA -0.227 4.513 4.740 0.000 0.000 0.249 208 N C 0.756 176.278 175.510 0.019 0.000 1.072 208 N CA 1.696 54.686 53.050 -0.101 0.000 0.710 208 N CB -1.048 37.373 38.487 -0.110 0.000 0.993 208 N HN 1.353 nan 8.380 nan 0.000 0.547 209 G N -0.882 107.944 108.800 0.043 0.000 2.179 209 G HA2 -0.294 3.667 3.960 0.000 0.000 0.260 209 G HA3 -0.294 3.667 3.960 0.000 0.000 0.260 209 G C 0.238 175.178 174.900 0.067 0.000 0.977 209 G CA 0.545 45.679 45.100 0.057 0.000 0.641 209 G HN 0.836 nan 8.290 nan 0.000 0.533 210 I N -1.125 119.491 120.570 0.076 0.000 2.433 210 I HA 0.649 4.819 4.170 0.000 0.000 0.292 210 I C 0.636 176.799 176.117 0.078 0.000 1.001 210 I CA -1.596 59.748 61.300 0.074 0.000 1.119 210 I CB 1.414 39.458 38.000 0.073 0.000 1.289 210 I HN -0.032 nan 8.210 nan 0.000 0.438 211 I N 5.727 126.330 120.570 0.056 0.000 2.828 211 I HA -0.088 4.082 4.170 0.000 0.000 0.292 211 I C 1.334 177.475 176.117 0.040 0.000 1.206 211 I CA 0.632 61.957 61.300 0.042 0.000 1.420 211 I CB 0.723 38.739 38.000 0.027 0.000 1.368 211 I HN 0.834 nan 8.210 nan 0.000 0.556 212 T N -0.165 114.411 114.554 0.036 0.000 3.003 212 T HA 0.242 4.592 4.350 0.000 0.000 0.261 212 T C 0.104 174.799 174.700 -0.008 0.000 1.003 212 T CA -0.275 61.834 62.100 0.015 0.000 0.917 212 T CB 0.459 69.335 68.868 0.012 0.000 1.084 212 T HN 0.613 nan 8.240 nan 0.000 0.522 213 D N -0.855 119.540 120.400 -0.008 0.000 2.807 213 D HA 0.417 5.058 4.640 0.000 0.000 0.279 213 D C -1.765 174.522 176.300 -0.023 0.000 1.247 213 D CA -0.161 53.829 54.000 -0.017 0.000 0.749 213 D CB 1.709 42.494 40.800 -0.025 0.000 1.264 213 D HN -0.031 nan 8.370 nan 0.000 0.421 214 T N 0.933 115.475 114.554 -0.021 0.000 2.909 214 T HA 0.712 5.062 4.350 0.000 0.000 0.299 214 T C -0.822 173.867 174.700 -0.019 0.000 1.073 214 T CA -0.391 61.693 62.100 -0.026 0.000 0.999 214 T CB 0.881 69.742 68.868 -0.012 0.000 1.098 214 T HN 0.244 nan 8.240 nan 0.000 0.477 215 I N 3.696 124.247 120.570 -0.032 0.000 2.468 215 I HA 0.358 4.528 4.170 0.000 0.000 0.284 215 I C -0.050 176.094 176.117 0.046 0.000 1.038 215 I CA -1.014 60.290 61.300 0.007 0.000 1.083 215 I CB 1.758 39.702 38.000 -0.093 0.000 1.223 215 I HN 0.477 nan 8.210 nan 0.000 0.443 216 K N 3.608 124.066 120.400 0.097 0.000 2.098 216 K HA 0.493 4.813 4.320 0.000 0.000 0.261 216 K C 0.173 176.874 176.600 0.169 0.000 0.987 216 K CA -0.587 55.757 56.287 0.095 0.000 0.916 216 K CB 1.640 34.187 32.500 0.079 0.000 1.039 216 K HN 0.425 nan 8.250 nan 0.000 0.455 217 S N 1.328 117.072 115.700 0.073 0.000 2.558 217 S HA -0.062 4.408 4.470 0.000 0.000 0.293 217 S C 0.162 174.810 174.600 0.080 0.000 1.292 217 S CA -0.302 57.879 58.200 -0.033 0.000 1.063 217 S CB -0.033 63.110 63.200 -0.094 0.000 0.831 217 S HN 0.836 nan 8.310 nan 0.000 0.499 218 W N 4.740 126.060 121.300 0.034 0.000 3.127 218 W HA 0.550 5.210 4.660 0.000 0.000 0.344 218 W C 1.090 177.612 176.519 0.004 0.000 1.151 218 W CA -0.634 56.723 57.345 0.021 0.000 1.765 218 W CB 0.267 29.742 29.460 0.026 0.000 1.085 218 W HN 0.476 nan 8.180 nan 0.000 0.596 219 R N 0.933 121.257 120.500 -0.293 0.000 2.541 219 R HA 0.062 4.402 4.340 0.000 0.000 0.332 219 R C 0.001 176.207 176.300 -0.156 0.000 0.951 219 R CA 0.025 56.005 56.100 -0.200 0.000 1.136 219 R CB -0.664 29.447 30.300 -0.316 0.000 1.449 219 R HN 0.078 nan 8.270 nan 0.000 0.531 220 N N 1.845 120.456 118.700 -0.149 0.000 2.727 220 N HA -0.221 4.519 4.740 0.000 0.000 0.249 220 N C -0.603 174.849 175.510 -0.097 0.000 1.048 220 N CA 0.926 53.922 53.050 -0.091 0.000 0.714 220 N CB -1.360 37.099 38.487 -0.045 0.000 0.959 220 N HN 0.236 nan 8.380 nan 0.000 0.544 221 N N 0.677 119.293 118.700 -0.139 0.000 2.716 221 N HA 0.291 5.032 4.740 0.000 0.000 0.245 221 N C -0.436 175.017 175.510 -0.095 0.000 1.495 221 N CA -0.398 52.587 53.050 -0.109 0.000 0.759 221 N CB -0.188 38.229 38.487 -0.116 0.000 1.261 221 N HN 0.294 nan 8.380 nan 0.000 0.515 222 I N 0.515 121.061 120.570 -0.040 0.000 6.963 222 I HA -0.313 3.857 4.170 0.000 0.000 0.126 222 I C -0.223 175.950 176.117 0.093 0.000 1.830 222 I CA -0.019 61.309 61.300 0.047 0.000 2.046 222 I CB -0.813 37.172 38.000 -0.025 0.000 3.568 222 I HN 0.341 nan 8.210 nan 0.000 0.172 223 L N 6.155 127.413 121.223 0.058 0.000 2.559 223 L HA 0.240 4.580 4.340 0.000 0.000 0.274 223 L C 0.902 177.836 176.870 0.106 0.000 1.205 223 L CA 0.923 55.731 54.840 -0.053 0.000 0.907 223 L CB 0.190 42.182 42.059 -0.111 0.000 1.153 223 L HN 0.488 nan 8.230 nan 0.000 0.490 224 R N 2.512 123.060 120.500 0.080 0.000 2.817 224 R HA 0.790 5.130 4.340 0.000 0.000 0.268 224 R C -0.768 175.594 176.300 0.104 0.000 1.027 224 R CA -0.855 55.333 56.100 0.147 0.000 0.928 224 R CB 1.510 31.946 30.300 0.227 0.000 1.228 224 R HN 0.551 nan 8.270 nan 0.000 0.469 225 T N -1.519 113.094 114.554 0.100 0.000 2.565 225 T HA 0.146 4.496 4.350 0.000 0.000 0.266 225 T C 0.583 175.337 174.700 0.090 0.000 0.905 225 T CA -0.432 61.719 62.100 0.084 0.000 1.122 225 T CB 1.406 70.285 68.868 0.019 0.000 1.437 225 T HN 0.651 nan 8.240 nan 0.000 0.506 226 Q N 0.261 120.093 119.800 0.053 0.000 2.077 226 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 226 Q C -0.149 175.871 176.000 0.034 0.000 0.989 226 Q CA 1.677 57.500 55.803 0.033 0.000 0.853 226 Q CB -0.049 28.675 28.738 -0.022 0.000 0.907 226 Q HN 0.619 nan 8.270 nan 0.000 0.418 227 E N -0.352 119.841 120.200 -0.013 0.000 2.868 227 E HA -0.156 4.194 4.350 0.000 0.000 0.278 227 E C -0.404 176.143 176.600 -0.088 0.000 1.009 227 E CA 1.061 57.512 56.400 0.085 0.000 0.856 227 E CB -1.973 27.908 29.700 0.302 0.000 1.428 227 E HN 0.504 nan 8.360 nan 0.000 0.423 228 S N -1.574 113.744 115.700 -0.636 0.000 2.755 228 S HA 0.488 4.958 4.470 0.000 0.000 0.286 228 S C -0.427 173.521 174.600 -1.087 0.000 1.207 228 S CA -0.679 57.024 58.200 -0.828 0.000 0.892 228 S CB 1.690 64.963 63.200 0.122 0.000 1.240 228 S HN 0.211 nan 8.310 nan 0.000 0.525 229 E N -0.000 119.982 120.200 -0.363 0.000 2.343 229 E HA 0.549 4.899 4.350 0.000 0.000 0.269 229 E C 0.171 176.789 176.600 0.029 0.000 1.047 229 E CA -1.042 55.309 56.400 -0.081 0.000 0.874 229 E CB 0.556 30.412 29.700 0.261 0.000 1.033 229 E HN 0.830 nan 8.360 nan 0.000 0.409 230 c N 1.229 119.867 118.600 0.064 0.000 2.403 230 c HA 0.861 5.431 4.570 0.000 0.000 0.361 230 c C 0.484 174.685 174.090 0.186 0.000 1.274 230 c CA -0.745 55.658 56.329 0.125 0.000 2.433 230 c CB 0.262 42.839 42.510 0.112 0.000 2.323 230 c HN 0.825 nan 8.230 nan 0.000 0.614 231 A N 0.129 123.088 122.820 0.231 0.000 2.317 231 A HA 0.688 5.008 4.320 0.000 0.000 0.327 231 A C -0.460 177.303 177.584 0.299 0.000 1.178 231 A CA -0.314 51.869 52.037 0.244 0.000 0.817 231 A CB 0.232 19.347 19.000 0.192 0.000 1.189 231 A HN 1.062 nan 8.150 nan 0.000 0.489 232 c N 1.649 120.384 118.600 0.225 0.000 2.417 232 c HA 0.778 5.348 4.570 0.000 0.000 0.324 232 c C -0.078 174.135 174.090 0.205 0.000 1.240 232 c CA -0.516 55.930 56.329 0.196 0.000 1.632 232 c CB 0.767 43.341 42.510 0.107 0.000 2.241 232 c HN 0.649 nan 8.230 nan 0.000 0.499 233 V N 3.045 123.109 119.914 0.250 0.000 2.733 233 V HA 0.447 4.567 4.120 0.000 0.000 0.306 233 V C 0.199 176.385 176.094 0.152 0.000 1.084 233 V CA -0.408 62.015 62.300 0.205 0.000 0.905 233 V CB 1.819 33.793 31.823 0.250 0.000 1.010 233 V HN 0.993 nan 8.190 nan 0.000 0.424 234 N N 3.418 122.173 118.700 0.091 0.000 2.701 234 N HA -0.216 4.524 4.740 0.000 0.000 0.250 234 N C 0.914 176.448 175.510 0.040 0.000 1.046 234 N CA 2.049 55.136 53.050 0.061 0.000 0.733 234 N CB -0.941 37.586 38.487 0.067 0.000 0.973 234 N HN 1.913 nan 8.380 nan 0.000 0.541 235 G N -3.141 105.676 108.800 0.028 0.000 2.159 235 G HA2 -0.186 3.774 3.960 0.000 0.000 0.227 235 G HA3 -0.186 3.774 3.960 0.000 0.000 0.227 235 G C -0.130 174.741 174.900 -0.048 0.000 0.986 235 G CA 0.278 45.374 45.100 -0.006 0.000 0.651 235 G HN 0.850 nan 8.290 nan 0.000 0.523 236 S N -0.864 114.802 115.700 -0.058 0.000 2.526 236 S HA 0.714 5.184 4.470 0.000 0.000 0.293 236 S C -0.163 174.245 174.600 -0.318 0.000 1.092 236 S CA -0.364 57.692 58.200 -0.240 0.000 0.980 236 S CB 2.438 65.438 63.200 -0.333 0.000 1.048 236 S HN 0.676 nan 8.310 nan 0.000 0.483 237 c N 2.622 120.974 118.600 -0.414 0.000 2.456 237 c HA 0.795 5.365 4.570 0.000 0.000 0.325 237 c C -0.873 172.986 174.090 -0.385 0.000 1.217 237 c CA -0.874 55.325 56.329 -0.217 0.000 1.687 237 c CB -0.276 42.217 42.510 -0.030 0.000 2.270 237 c HN 0.805 nan 8.230 nan 0.000 0.499 238 F N 0.770 120.816 119.950 0.159 0.000 2.532 238 F HA 0.747 5.274 4.527 0.000 0.000 0.321 238 F C 0.482 176.412 175.800 0.217 0.000 1.089 238 F CA -0.476 57.659 58.000 0.225 0.000 0.926 238 F CB 1.844 41.086 39.000 0.404 0.000 1.168 238 F HN 0.526 nan 8.300 nan 0.000 0.459 239 T N 0.960 115.745 114.554 0.386 0.000 2.838 239 T HA 0.815 5.165 4.350 0.000 0.000 0.292 239 T C -1.783 173.094 174.700 0.295 0.000 1.113 239 T CA -0.522 61.745 62.100 0.278 0.000 1.008 239 T CB 1.660 70.619 68.868 0.152 0.000 1.259 239 T HN 0.369 nan 8.240 nan 0.000 0.520 240 V N 2.759 122.811 119.914 0.231 0.000 2.735 240 V HA 0.676 4.796 4.120 0.000 0.000 0.310 240 V C -0.499 175.744 176.094 0.249 0.000 1.061 240 V CA -0.713 61.718 62.300 0.219 0.000 0.913 240 V CB 1.813 33.710 31.823 0.125 0.000 1.005 240 V HN 0.844 nan 8.190 nan 0.000 0.428 241 M N 2.324 122.147 119.600 0.371 0.000 2.619 241 M HA 0.628 5.108 4.480 0.000 0.000 0.297 241 M C -0.911 175.662 176.300 0.454 0.000 1.229 241 M CA -0.447 55.084 55.300 0.385 0.000 0.860 241 M CB 2.899 35.774 32.600 0.459 0.000 1.741 241 M HN 0.578 nan 8.290 nan 0.000 0.462 242 T N 0.382 115.115 114.554 0.297 0.000 2.893 242 T HA 0.503 4.853 4.350 0.000 0.000 0.293 242 T C -1.673 172.981 174.700 -0.078 0.000 1.027 242 T CA -0.581 61.654 62.100 0.225 0.000 0.988 242 T CB 1.918 70.925 68.868 0.232 0.000 1.043 242 T HN 0.551 nan 8.240 nan 0.000 0.461 243 D N 0.465 120.701 120.400 -0.272 0.000 2.936 243 D HA 0.661 5.301 4.640 0.000 0.000 0.238 243 D C 0.038 176.133 176.300 -0.341 0.000 1.248 243 D CA 0.400 54.081 54.000 -0.532 0.000 0.903 243 D CB 1.632 41.601 40.800 -1.384 0.000 1.544 243 D HN 0.954 nan 8.370 nan 0.000 0.543 244 G N 2.887 111.552 108.800 -0.225 0.000 2.302 244 G HA2 0.068 4.028 3.960 0.000 0.000 0.276 244 G HA3 0.068 4.028 3.960 0.000 0.000 0.276 244 G C -3.028 171.820 174.900 -0.087 0.000 1.316 244 G CA -0.925 44.078 45.100 -0.161 0.000 0.988 244 G HN 0.379 nan 8.290 nan 0.000 0.479 245 P HA 0.292 nan 4.420 nan 0.000 0.275 245 P C 0.781 178.127 177.300 0.075 0.000 1.227 245 P CA 0.371 63.439 63.100 -0.053 0.000 0.781 245 P CB 1.308 32.922 31.700 -0.143 0.000 0.906 246 S N 0.693 116.447 115.700 0.089 0.000 2.593 246 S HA 0.026 4.496 4.470 0.000 0.000 0.217 246 S C 1.243 175.864 174.600 0.035 0.000 0.966 246 S CA 0.352 58.681 58.200 0.214 0.000 0.914 246 S CB -0.666 62.644 63.200 0.184 0.000 0.776 246 S HN 0.273 nan 8.310 nan 0.000 0.523 247 N N 1.451 120.097 118.700 -0.090 0.000 2.392 247 N HA 0.330 5.070 4.740 0.000 0.000 0.177 247 N C 0.706 175.911 175.510 -0.509 0.000 1.066 247 N CA 0.853 53.793 53.050 -0.184 0.000 0.895 247 N CB 0.814 39.227 38.487 -0.124 0.000 0.988 247 N HN 0.634 nan 8.380 nan 0.000 0.457 248 G N -1.148 107.126 108.800 -0.876 0.000 2.510 248 G HA2 0.074 4.034 3.960 0.000 0.000 0.277 248 G HA3 0.074 4.034 3.960 0.000 0.000 0.277 248 G C -1.506 172.415 174.900 -1.630 0.000 1.223 248 G CA -0.502 43.423 45.100 -1.959 0.000 0.887 248 G HN -0.129 nan 8.290 nan 0.000 0.485 249 Q N 0.830 119.702 119.800 -1.546 0.000 2.262 249 Q HA 0.471 4.811 4.340 0.000 0.000 0.298 249 Q C 0.242 176.078 176.000 -0.274 0.000 1.083 249 Q CA 0.658 56.091 55.803 -0.616 0.000 0.962 249 Q CB 0.514 29.099 28.738 -0.256 0.000 1.104 249 Q HN 0.910 nan 8.270 nan 0.000 0.376 250 A N 2.907 125.654 122.820 -0.123 0.000 2.435 250 A HA 0.635 4.955 4.320 0.000 0.000 0.296 250 A C -0.677 176.431 177.584 -0.793 0.000 1.147 250 A CA -0.523 51.332 52.037 -0.303 0.000 0.775 250 A CB 1.755 20.680 19.000 -0.125 0.000 1.340 250 A HN 0.574 nan 8.150 nan 0.000 0.427 251 S N -0.425 114.950 115.700 -0.542 0.000 2.475 251 S HA 0.646 5.117 4.470 0.000 0.000 0.281 251 S C -1.359 173.035 174.600 -0.344 0.000 1.198 251 S CA -0.223 57.751 58.200 -0.376 0.000 1.063 251 S CB -0.219 63.123 63.200 0.236 0.000 0.972 251 S HN 0.382 nan 8.310 nan 0.000 0.486 252 Y N 3.169 123.606 120.300 0.227 0.000 2.393 252 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 252 Y C 0.369 176.261 175.900 -0.012 0.000 0.988 252 Y CA -1.038 57.155 58.100 0.155 0.000 1.078 252 Y CB 1.550 40.047 38.460 0.062 0.000 1.203 252 Y HN 0.401 nan 8.280 nan 0.000 0.453 253 K N 3.494 123.970 120.400 0.126 0.000 2.469 253 K HA 0.613 4.933 4.320 0.000 0.000 0.254 253 K C -1.489 174.951 176.600 -0.266 0.000 0.939 253 K CA -0.766 55.363 56.287 -0.263 0.000 0.812 253 K CB 2.936 35.063 32.500 -0.621 0.000 1.301 253 K HN 0.594 nan 8.250 nan 0.000 0.433 254 I N 2.849 123.101 120.570 -0.530 0.000 2.354 254 I HA 0.365 4.535 4.170 0.000 0.000 0.292 254 I C -0.976 174.847 176.117 -0.489 0.000 0.989 254 I CA -0.724 60.319 61.300 -0.429 0.000 1.188 254 I CB 0.713 38.279 38.000 -0.723 0.000 1.342 254 I HN 0.353 nan 8.210 nan 0.000 0.457 255 F N 5.305 125.208 119.950 -0.080 0.000 2.469 255 F HA 0.499 5.026 4.527 0.000 0.000 0.332 255 F C 0.170 175.981 175.800 0.018 0.000 1.103 255 F CA -0.798 57.176 58.000 -0.043 0.000 0.979 255 F CB 1.523 40.502 39.000 -0.035 0.000 1.137 255 F HN 0.260 nan 8.300 nan 0.000 0.463 256 K N 5.240 125.711 120.400 0.118 0.000 2.292 256 K HA 0.728 5.048 4.320 0.000 0.000 0.257 256 K C -1.209 175.315 176.600 -0.125 0.000 0.940 256 K CA -0.604 55.629 56.287 -0.090 0.000 0.811 256 K CB 1.090 33.588 32.500 -0.003 0.000 1.120 256 K HN 0.815 nan 8.250 nan 0.000 0.428 257 M N 1.740 121.193 119.600 -0.244 0.000 2.550 257 M HA 0.487 4.967 4.480 0.000 0.000 0.292 257 M C -1.326 174.849 176.300 -0.208 0.000 1.221 257 M CA -0.902 54.300 55.300 -0.162 0.000 0.873 257 M CB 2.293 34.835 32.600 -0.095 0.000 1.727 257 M HN 0.443 nan 8.290 nan 0.000 0.459 258 E N 0.988 121.077 120.200 -0.184 0.000 2.241 258 E HA 0.371 4.721 4.350 0.000 0.000 0.263 258 E C -1.196 175.211 176.600 -0.322 0.000 0.882 258 E CA -0.754 55.517 56.400 -0.216 0.000 0.769 258 E CB 2.021 31.622 29.700 -0.165 0.000 1.185 258 E HN 0.722 nan 8.360 nan 0.000 0.415 259 K N 1.352 121.425 120.400 -0.545 0.000 3.069 259 K HA -0.271 4.049 4.320 0.000 0.000 0.267 259 K C 0.633 176.716 176.600 -0.861 0.000 1.082 259 K CA 0.595 56.150 56.287 -1.220 0.000 0.782 259 K CB -1.478 30.553 32.500 -0.781 0.000 1.230 259 K HN 1.087 nan 8.250 nan 0.000 0.488 260 G N 0.455 109.028 108.800 -0.378 0.000 2.159 260 G HA2 -0.370 3.590 3.960 0.000 0.000 0.256 260 G HA3 -0.370 3.590 3.960 0.000 0.000 0.256 260 G C -0.109 174.738 174.900 -0.089 0.000 0.977 260 G CA 0.781 45.827 45.100 -0.090 0.000 0.652 260 G HN 0.401 nan 8.290 nan 0.000 0.531 261 K N 0.536 120.858 120.400 -0.130 0.000 2.244 261 K HA 0.614 4.934 4.320 0.000 0.000 0.260 261 K C 0.337 176.899 176.600 -0.064 0.000 0.951 261 K CA -0.823 55.414 56.287 -0.083 0.000 0.826 261 K CB 1.673 34.119 32.500 -0.090 0.000 1.108 261 K HN 0.010 nan 8.250 nan 0.000 0.433 262 V N 5.912 125.812 119.914 -0.023 0.000 2.425 262 V HA -0.035 4.085 4.120 0.000 0.000 0.276 262 V C 1.207 177.298 176.094 -0.004 0.000 1.017 262 V CA 0.034 62.345 62.300 0.019 0.000 1.062 262 V CB 0.588 32.469 31.823 0.096 0.000 0.997 262 V HN 0.756 nan 8.190 nan 0.000 0.476 263 V N 2.041 121.940 119.914 -0.026 0.000 3.471 263 V HA 0.380 4.500 4.120 0.000 0.000 0.258 263 V C 0.558 176.637 176.094 -0.025 0.000 1.192 263 V CA 0.622 62.902 62.300 -0.033 0.000 1.116 263 V CB -0.382 31.410 31.823 -0.051 0.000 0.792 263 V HN 0.767 nan 8.190 nan 0.000 0.459 264 K N 0.400 120.788 120.400 -0.021 0.000 2.597 264 K HA 0.595 4.915 4.320 0.000 0.000 0.282 264 K C -1.449 175.101 176.600 -0.083 0.000 0.975 264 K CA 0.287 56.549 56.287 -0.041 0.000 0.867 264 K CB 2.275 34.762 32.500 -0.021 0.000 1.465 264 K HN 0.439 nan 8.250 nan 0.000 0.417 265 S N 0.637 116.232 115.700 -0.176 0.000 2.537 265 S HA 0.698 5.168 4.470 0.000 0.000 0.271 265 S C -1.595 172.778 174.600 -0.377 0.000 1.148 265 S CA -0.699 57.266 58.200 -0.391 0.000 0.868 265 S CB 1.817 64.680 63.200 -0.561 0.000 1.115 265 S HN 0.280 nan 8.310 nan 0.000 0.461 266 V N 1.736 121.373 119.914 -0.461 0.000 2.841 266 V HA 0.595 4.715 4.120 0.000 0.000 0.310 266 V C -0.557 175.284 176.094 -0.421 0.000 1.090 266 V CA -0.675 61.423 62.300 -0.337 0.000 0.930 266 V CB 1.888 33.602 31.823 -0.183 0.000 1.014 266 V HN 1.030 nan 8.190 nan 0.000 0.425 267 E N 3.085 123.092 120.200 -0.322 0.000 2.175 267 E HA 0.535 4.885 4.350 0.000 0.000 0.278 267 E C -1.025 175.440 176.600 -0.224 0.000 0.969 267 E CA -0.621 55.596 56.400 -0.305 0.000 0.796 267 E CB 1.252 30.789 29.700 -0.272 0.000 1.104 267 E HN 0.588 nan 8.360 nan 0.000 0.395 268 L N 3.544 124.605 121.223 -0.270 0.000 2.453 268 L HA 0.089 4.429 4.340 0.000 0.000 0.272 268 L C 0.382 177.227 176.870 -0.042 0.000 1.182 268 L CA -0.024 54.617 54.840 -0.332 0.000 0.858 268 L CB 0.369 42.189 42.059 -0.398 0.000 1.120 268 L HN 0.599 nan 8.230 nan 0.000 0.474 269 D N 3.214 123.641 120.400 0.044 0.000 2.564 269 D HA 0.313 4.953 4.640 0.000 0.000 0.226 269 D C -0.163 176.180 176.300 0.071 0.000 1.149 269 D CA -0.167 53.891 54.000 0.096 0.000 0.994 269 D CB 0.619 41.495 40.800 0.128 0.000 1.029 269 D HN 0.514 nan 8.370 nan 0.000 0.517 270 A N 4.079 126.966 122.820 0.112 0.000 3.047 270 A HA 0.401 4.721 4.320 0.000 0.000 0.337 270 A C -2.439 175.339 177.584 0.323 0.000 1.143 270 A CA -1.227 50.842 52.037 0.052 0.000 0.905 270 A CB 0.334 19.372 19.000 0.063 0.000 1.088 270 A HN 0.277 nan 8.150 nan 0.000 0.488 271 P HA 0.087 nan 4.420 nan 0.000 0.271 271 P C 0.197 177.798 177.300 0.501 0.000 1.216 271 P CA 0.361 63.675 63.100 0.357 0.000 0.771 271 P CB 0.837 32.678 31.700 0.235 0.000 0.864 272 N N 0.280 119.316 118.700 0.560 0.000 2.909 272 N HA -0.211 4.529 4.740 0.000 0.000 0.242 272 N C -1.127 174.656 175.510 0.454 0.000 0.975 272 N CA 1.178 54.513 53.050 0.475 0.000 0.921 272 N CB -1.930 36.669 38.487 0.188 0.000 1.112 272 N HN 0.372 nan 8.380 nan 0.000 0.581 273 Y N 0.242 120.817 120.300 0.459 0.000 2.488 273 Y HA 0.605 5.155 4.550 0.000 0.000 0.325 273 Y C 0.664 176.825 175.900 0.435 0.000 1.204 273 Y CA -0.385 57.912 58.100 0.328 0.000 1.229 273 Y CB 1.298 39.828 38.460 0.117 0.000 1.274 273 Y HN 0.097 nan 8.280 nan 0.000 0.493 274 H N 1.719 120.814 119.070 0.041 0.000 3.017 274 H HA 0.294 4.850 4.556 0.000 0.000 0.340 274 H C -2.021 173.008 175.328 -0.499 0.000 1.014 274 H CA -0.595 55.470 56.048 0.029 0.000 1.341 274 H CB 0.986 30.973 29.762 0.376 0.000 1.739 274 H HN 0.695 nan 8.280 nan 0.000 0.506 275 Y N 2.865 122.739 120.300 -0.710 0.000 2.350 275 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 275 Y C -0.132 175.635 175.900 -0.222 0.000 0.961 275 Y CA -0.505 57.326 58.100 -0.449 0.000 1.100 275 Y CB 2.171 40.297 38.460 -0.556 0.000 1.179 275 Y HN 0.586 nan 8.280 nan 0.000 0.454 276 E N 1.304 121.539 120.200 0.059 0.000 2.363 276 E HA 0.248 4.598 4.350 0.000 0.000 0.281 276 E C -1.294 175.357 176.600 0.085 0.000 0.953 276 E CA -0.898 55.552 56.400 0.083 0.000 0.778 276 E CB 1.524 31.270 29.700 0.078 0.000 1.220 276 E HN 0.669 nan 8.360 nan 0.000 0.431 277 E N 0.271 120.528 120.200 0.096 0.000 2.228 277 E HA -0.254 4.096 4.350 0.000 0.000 0.213 277 E C -0.766 175.875 176.600 0.069 0.000 1.282 277 E CA 0.173 56.617 56.400 0.073 0.000 0.707 277 E CB -1.818 27.886 29.700 0.005 0.000 1.150 277 E HN 0.337 nan 8.360 nan 0.000 0.362 278 c N 1.036 119.697 118.600 0.102 0.000 2.676 278 c HA 0.212 4.782 4.570 0.000 0.000 0.416 278 c C 1.198 175.358 174.090 0.115 0.000 1.299 278 c CA -0.235 56.165 56.329 0.119 0.000 2.048 278 c CB 0.709 43.298 42.510 0.132 0.000 2.713 278 c HN 0.404 nan 8.230 nan 0.000 0.624 279 S N 1.454 117.234 115.700 0.134 0.000 2.498 279 S HA 0.401 4.871 4.470 0.000 0.000 0.324 279 S C -0.559 174.145 174.600 0.173 0.000 1.071 279 S CA -0.432 57.859 58.200 0.152 0.000 1.113 279 S CB 0.427 63.720 63.200 0.156 0.000 0.976 279 S HN 0.819 nan 8.310 nan 0.000 0.462 280 c N 4.133 122.832 118.600 0.166 0.000 2.351 280 c HA 0.756 5.326 4.570 0.000 0.000 0.326 280 c C -0.401 173.802 174.090 0.189 0.000 1.272 280 c CA -1.095 55.303 56.329 0.116 0.000 1.650 280 c CB -0.759 41.808 42.510 0.095 0.000 2.257 280 c HN 0.919 nan 8.230 nan 0.000 0.505 281 Y N 2.030 122.380 120.300 0.083 0.000 2.499 281 Y HA 0.825 5.375 4.550 0.000 0.000 0.347 281 Y C -2.960 172.956 175.900 0.026 0.000 0.987 281 Y CA -3.340 54.828 58.100 0.114 0.000 1.044 281 Y CB 0.826 39.425 38.460 0.232 0.000 1.245 281 Y HN 0.438 nan 8.280 nan 0.000 0.461 282 P HA 0.220 nan 4.420 nan 0.000 0.281 282 P C -1.269 176.098 177.300 0.112 0.000 1.249 282 P CA -0.295 62.828 63.100 0.037 0.000 0.810 282 P CB 1.684 33.435 31.700 0.085 0.000 1.008 283 N N 1.216 119.908 118.700 -0.014 0.000 2.648 283 N HA 0.246 4.986 4.740 0.000 0.000 0.272 283 N C -0.630 174.849 175.510 -0.052 0.000 1.118 283 N CA 0.032 53.089 53.050 0.011 0.000 0.973 283 N CB 1.402 39.934 38.487 0.075 0.000 1.565 283 N HN 0.511 nan 8.380 nan 0.000 0.542 284 A N 2.386 125.188 122.820 -0.030 0.000 2.687 284 A HA -0.071 4.249 4.320 0.000 0.000 0.299 284 A C 1.365 178.923 177.584 -0.044 0.000 1.497 284 A CA 2.133 54.149 52.037 -0.036 0.000 0.751 284 A CB -2.145 16.828 19.000 -0.045 0.000 1.048 284 A HN 2.076 nan 8.150 nan 0.000 0.464 285 G N -2.196 106.582 108.800 -0.036 0.000 2.184 285 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 285 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 285 G C -0.099 174.746 174.900 -0.091 0.000 0.975 285 G CA 1.192 46.271 45.100 -0.035 0.000 0.642 285 G HN 1.335 nan 8.290 nan 0.000 0.536 286 E N -1.230 118.875 120.200 -0.158 0.000 2.423 286 E HA 0.732 5.082 4.350 0.000 0.000 0.269 286 E C -0.989 175.357 176.600 -0.423 0.000 0.948 286 E CA -1.172 55.053 56.400 -0.291 0.000 0.802 286 E CB 1.560 31.116 29.700 -0.240 0.000 1.339 286 E HN 0.088 nan 8.360 nan 0.000 0.445 287 I N 0.698 120.834 120.570 -0.723 0.000 2.493 287 I HA 0.301 4.471 4.170 0.000 0.000 0.298 287 I C -0.380 175.238 176.117 -0.831 0.000 0.998 287 I CA -0.214 60.582 61.300 -0.839 0.000 1.137 287 I CB 2.082 39.383 38.000 -1.164 0.000 1.310 287 I HN 0.325 nan 8.210 nan 0.000 0.445 288 T N 4.205 118.310 114.554 -0.749 0.000 2.848 288 T HA 0.560 4.910 4.350 0.000 0.000 0.285 288 T C -1.028 173.429 174.700 -0.404 0.000 0.995 288 T CA -0.406 61.334 62.100 -0.600 0.000 0.970 288 T CB 0.918 69.286 68.868 -0.833 0.000 0.976 288 T HN 0.548 nan 8.240 nan 0.000 0.441 289 c N 2.768 121.341 118.600 -0.044 0.000 2.498 289 c HA 0.805 5.375 4.570 0.000 0.000 0.316 289 c C -0.127 174.116 174.090 0.255 0.000 1.209 289 c CA -0.829 55.562 56.329 0.103 0.000 1.518 289 c CB 1.075 43.667 42.510 0.137 0.000 2.147 289 c HN 0.696 nan 8.230 nan 0.000 0.483 290 V N 2.294 122.349 119.914 0.235 0.000 2.444 290 V HA 0.572 4.692 4.120 0.000 0.000 0.294 290 V C 0.047 176.237 176.094 0.160 0.000 1.022 290 V CA -0.103 62.337 62.300 0.233 0.000 0.850 290 V CB 1.104 33.048 31.823 0.201 0.000 0.992 290 V HN 1.174 nan 8.190 nan 0.000 0.426 291 c N 3.563 122.246 118.600 0.138 0.000 3.082 291 c HA 0.740 5.310 4.570 0.000 0.000 0.384 291 c C 0.133 174.229 174.090 0.010 0.000 1.832 291 c CA -1.064 55.323 56.329 0.097 0.000 1.605 291 c CB 1.645 44.274 42.510 0.198 0.000 2.303 291 c HN 0.905 nan 8.230 nan 0.000 0.473 292 R N 1.178 121.682 120.500 0.006 0.000 2.445 292 R HA 0.421 4.761 4.340 0.000 0.000 0.308 292 R C -1.633 174.691 176.300 0.040 0.000 0.961 292 R CA -0.002 56.093 56.100 -0.008 0.000 0.862 292 R CB 0.922 31.206 30.300 -0.027 0.000 1.144 292 R HN 0.837 nan 8.270 nan 0.000 0.447 293 D N 3.265 123.702 120.400 0.062 0.000 2.427 293 D HA 0.079 4.719 4.640 0.000 0.000 0.226 293 D C -0.242 176.186 176.300 0.212 0.000 1.076 293 D CA -0.273 53.848 54.000 0.201 0.000 0.849 293 D CB 1.251 42.152 40.800 0.169 0.000 1.052 293 D HN 0.673 nan 8.370 nan 0.000 0.515 294 N N 3.231 122.133 118.700 0.336 0.000 2.353 294 N HA 0.004 4.744 4.740 0.000 0.000 0.185 294 N C 0.983 176.558 175.510 0.108 0.000 1.098 294 N CA 0.020 53.195 53.050 0.209 0.000 0.872 294 N CB 0.136 38.797 38.487 0.289 0.000 0.970 294 N HN 0.476 nan 8.380 nan 0.000 0.467 295 W N 1.232 122.299 121.300 -0.389 0.000 2.539 295 W HA 0.039 4.699 4.660 0.000 0.000 0.315 295 W C 0.161 176.565 176.519 -0.191 0.000 1.148 295 W CA 1.874 58.902 57.345 -0.529 0.000 1.403 295 W CB -0.658 28.163 29.460 -1.065 0.000 1.168 295 W HN 0.327 nan 8.180 nan 0.000 0.489 296 H N -1.657 117.258 119.070 -0.259 0.000 3.237 296 H HA 0.547 5.103 4.556 0.000 0.000 0.224 296 H C -0.429 174.699 175.328 -0.334 0.000 1.370 296 H CA -1.011 54.801 56.048 -0.394 0.000 1.112 296 H CB -0.352 28.945 29.762 -0.775 0.000 2.482 296 H HN 0.099 nan 8.280 nan 0.000 0.561 297 G N -0.627 108.182 108.800 0.015 0.000 2.719 297 G HA2 0.419 4.379 3.960 0.000 0.000 0.298 297 G HA3 0.419 4.379 3.960 0.000 0.000 0.298 297 G C -0.053 174.818 174.900 -0.049 0.000 1.433 297 G CA -0.564 44.503 45.100 -0.054 0.000 1.034 297 G HN 0.147 nan 8.290 nan 0.000 0.517 298 S N 0.644 116.257 115.700 -0.145 0.000 2.478 298 S HA 0.032 4.502 4.470 0.000 0.000 0.222 298 S C 1.238 175.805 174.600 -0.054 0.000 1.008 298 S CA 0.058 58.156 58.200 -0.170 0.000 0.928 298 S CB -0.086 62.851 63.200 -0.438 0.000 0.781 298 S HN 0.822 nan 8.310 nan 0.000 0.518 299 N N 1.386 120.095 118.700 0.015 0.000 2.485 299 N HA 0.255 4.995 4.740 0.000 0.000 0.280 299 N C -0.698 174.870 175.510 0.096 0.000 1.205 299 N CA -0.596 52.530 53.050 0.127 0.000 0.959 299 N CB 0.597 39.202 38.487 0.195 0.000 1.206 299 N HN -0.010 nan 8.380 nan 0.000 0.545 300 R N -0.016 120.501 120.500 0.028 0.000 2.368 300 R HA 0.439 4.779 4.340 0.000 0.000 0.302 300 R C -2.127 174.019 176.300 -0.257 0.000 1.002 300 R CA -1.476 54.577 56.100 -0.078 0.000 0.929 300 R CB 1.406 31.672 30.300 -0.057 0.000 1.073 300 R HN 0.550 nan 8.270 nan 0.000 0.464 301 P HA 0.237 nan 4.420 nan 0.000 0.282 301 P C -0.887 176.332 177.300 -0.133 0.000 1.259 301 P CA -0.378 62.130 63.100 -0.986 0.000 0.826 301 P CB 0.995 31.810 31.700 -1.474 0.000 1.064 302 W N -0.094 121.189 121.300 -0.029 0.000 3.062 302 W HA 0.651 5.311 4.660 0.000 0.000 0.336 302 W C -2.408 174.278 176.519 0.279 0.000 1.224 302 W CA -1.235 56.223 57.345 0.188 0.000 1.159 302 W CB 0.922 30.464 29.460 0.137 0.000 1.454 302 W HN 0.016 nan 8.180 nan 0.000 0.569 303 V N 2.063 122.338 119.914 0.602 0.000 2.777 303 V HA 0.473 4.593 4.120 0.000 0.000 0.306 303 V C -0.317 176.056 176.094 0.465 0.000 1.112 303 V CA -0.723 61.813 62.300 0.394 0.000 0.917 303 V CB 1.335 33.139 31.823 -0.032 0.000 1.018 303 V HN 0.687 nan 8.190 nan 0.000 0.426 304 S N 3.506 119.506 115.700 0.500 0.000 2.568 304 S HA 1.008 5.478 4.470 0.000 0.000 0.293 304 S C -0.990 173.764 174.600 0.258 0.000 1.089 304 S CA -0.728 57.568 58.200 0.159 0.000 0.945 304 S CB 2.399 65.668 63.200 0.114 0.000 1.077 304 S HN 1.292 nan 8.310 nan 0.000 0.485 305 F N -0.846 119.092 119.950 -0.019 0.000 2.693 305 F HA 0.702 5.229 4.527 0.000 0.000 0.309 305 F C -0.764 174.946 175.800 -0.150 0.000 1.129 305 F CA -1.146 56.834 58.000 -0.033 0.000 0.948 305 F CB 0.497 39.496 39.000 -0.002 0.000 1.315 305 F HN 0.650 nan 8.300 nan 0.000 0.447 309 N N 0.579 119.372 118.700 0.156 0.000 2.351 309 N HA 0.150 4.890 4.740 0.000 0.000 0.254 309 N C -0.324 175.245 175.510 0.099 0.000 1.241 309 N CA 0.072 53.193 53.050 0.118 0.000 0.883 309 N CB 1.083 39.609 38.487 0.065 0.000 1.202 309 N HN 0.049 nan 8.380 nan 0.000 0.512 310 L N 0.561 121.868 121.223 0.140 0.000 4.001 310 L HA -0.258 4.082 4.340 0.000 0.000 0.413 310 L C -0.135 176.808 176.870 0.122 0.000 1.185 310 L CA 0.962 55.843 54.840 0.069 0.000 0.963 310 L CB -2.293 39.747 42.059 -0.032 0.000 1.976 310 L HN 0.258 nan 8.230 nan 0.000 0.939 311 E N -0.298 119.962 120.200 0.101 0.000 2.259 311 E HA 0.464 4.814 4.350 0.000 0.000 0.281 311 E C -0.070 176.589 176.600 0.098 0.000 1.037 311 E CA -0.239 56.162 56.400 0.002 0.000 0.854 311 E CB 0.679 30.367 29.700 -0.020 0.000 1.051 311 E HN 0.374 nan 8.360 nan 0.000 0.409 312 Y N -0.000 120.331 120.300 0.052 0.000 2.698 312 Y HA 0.603 5.153 4.550 0.000 0.000 0.332 312 Y C -0.753 175.203 175.900 0.093 0.000 1.119 312 Y CA -1.263 56.902 58.100 0.108 0.000 1.109 312 Y CB 1.314 39.812 38.460 0.063 0.000 1.308 312 Y HN 0.287 nan 8.280 nan 0.000 0.499 313 Q N 1.708 121.762 119.800 0.424 0.000 2.340 313 Q HA 0.657 4.998 4.340 0.000 0.000 0.276 313 Q C -1.255 174.903 176.000 0.263 0.000 1.048 313 Q CA -0.932 55.066 55.803 0.325 0.000 0.832 313 Q CB 3.474 32.446 28.738 0.390 0.000 1.373 313 Q HN 0.817 nan 8.270 nan 0.000 0.409 314 I N -2.385 118.133 120.570 -0.087 0.000 3.170 314 I HA 1.023 5.193 4.170 0.000 0.000 0.312 314 I C 0.002 175.446 176.117 -1.122 0.000 1.085 314 I CA -0.921 60.066 61.300 -0.523 0.000 0.999 314 I CB 2.337 40.102 38.000 -0.391 0.000 1.233 314 I HN 0.696 nan 8.210 nan 0.000 0.467 315 G N 0.794 108.789 108.800 -1.341 0.000 2.321 315 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 315 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 315 G C -2.547 171.813 174.900 -0.899 0.000 1.287 315 G CA -0.603 43.859 45.100 -1.063 0.000 0.846 315 G HN 0.601 nan 8.290 nan 0.000 0.508 316 Y N -0.619 119.432 120.300 -0.415 0.000 2.512 316 Y HA 0.605 5.156 4.550 0.000 0.000 0.348 316 Y C 0.652 176.520 175.900 -0.053 0.000 0.990 316 Y CA -0.741 57.241 58.100 -0.198 0.000 1.033 316 Y CB 2.051 40.347 38.460 -0.273 0.000 1.259 316 Y HN 0.488 nan 8.280 nan 0.000 0.461 317 I N 2.819 123.385 120.570 -0.006 0.000 2.598 317 I HA -0.088 4.083 4.170 0.000 0.000 0.284 317 I C 0.404 176.473 176.117 -0.080 0.000 1.140 317 I CA 0.207 61.364 61.300 -0.239 0.000 1.420 317 I CB 0.495 38.370 38.000 -0.208 0.000 1.387 317 I HN 0.811 nan 8.210 nan 0.000 0.553 318 c N 3.265 121.802 118.600 -0.105 0.000 2.481 318 c HA -0.030 4.540 4.570 0.000 0.000 0.275 318 c C 1.725 175.780 174.090 -0.058 0.000 1.419 318 c CA -0.162 56.141 56.329 -0.043 0.000 1.773 318 c CB -1.040 41.455 42.510 -0.025 0.000 1.862 318 c HN 0.859 nan 8.230 nan 0.000 0.530 319 S N 1.168 116.811 115.700 -0.094 0.000 2.573 319 S HA 0.238 4.708 4.470 0.000 0.000 0.297 319 S C 1.320 175.750 174.600 -0.283 0.000 1.280 319 S CA 0.515 58.621 58.200 -0.157 0.000 1.061 319 S CB 0.494 63.595 63.200 -0.164 0.000 0.812 319 S HN 0.634 nan 8.310 nan 0.000 0.500 320 G N 3.126 111.708 108.800 -0.363 0.000 3.061 320 G HA2 0.167 4.128 3.960 0.000 0.000 0.208 320 G HA3 0.167 4.128 3.960 0.000 0.000 0.208 320 G C 0.048 174.369 174.900 -0.966 0.000 1.175 320 G CA -0.101 44.578 45.100 -0.701 0.000 0.812 320 G HN 0.632 nan 8.290 nan 0.000 0.523 321 V N 2.182 121.726 119.914 -0.615 0.000 2.192 321 V HA 0.294 4.414 4.120 0.000 0.000 0.264 321 V C -0.196 175.677 176.094 -0.369 0.000 1.155 321 V CA -1.156 60.871 62.300 -0.455 0.000 1.005 321 V CB -0.810 30.822 31.823 -0.317 0.000 1.201 321 V HN 0.246 nan 8.190 nan 0.000 0.468 322 F N 1.672 121.563 119.950 -0.098 0.000 2.612 322 F HA 0.196 4.723 4.527 0.000 0.000 0.389 322 F C 1.656 177.382 175.800 -0.122 0.000 1.055 322 F CA 0.473 58.416 58.000 -0.096 0.000 1.232 322 F CB 0.588 39.544 39.000 -0.074 0.000 1.044 322 F HN 0.458 nan 8.300 nan 0.000 0.560 323 G N 1.384 110.216 108.800 0.054 0.000 2.887 323 G HA2 -0.063 3.897 3.960 0.000 0.000 0.211 323 G HA3 -0.063 3.897 3.960 0.000 0.000 0.211 323 G C 0.059 174.926 174.900 -0.055 0.000 1.152 323 G CA -0.050 45.011 45.100 -0.065 0.000 0.769 323 G HN 0.540 nan 8.290 nan 0.000 0.541 324 D N 0.236 120.633 120.400 -0.005 0.000 2.387 324 D HA 0.232 4.872 4.640 0.000 0.000 0.251 324 D C -0.532 175.767 176.300 -0.000 0.000 1.141 324 D CA -0.541 53.449 54.000 -0.017 0.000 0.987 324 D CB 0.782 41.574 40.800 -0.014 0.000 1.116 324 D HN 0.067 nan 8.370 nan 0.000 0.491 325 N N 1.263 119.965 118.700 0.003 0.000 2.454 325 N HA 0.260 5.000 4.740 0.000 0.000 0.291 325 N C -2.936 172.601 175.510 0.046 0.000 1.079 325 N CA -1.452 51.622 53.050 0.040 0.000 0.893 325 N CB 2.543 41.074 38.487 0.072 0.000 1.512 325 N HN 0.165 nan 8.380 nan 0.000 0.497 326 P HA 0.142 nan 4.420 nan 0.000 0.271 326 P C -0.886 176.431 177.300 0.028 0.000 1.238 326 P CA 0.189 63.340 63.100 0.085 0.000 0.794 326 P CB 1.018 32.787 31.700 0.115 0.000 0.959 327 R N -1.826 118.678 120.500 0.008 0.000 2.765 327 R HA 0.554 4.894 4.340 0.000 0.000 0.277 327 R C -3.162 173.113 176.300 -0.040 0.000 1.028 327 R CA -1.779 54.291 56.100 -0.049 0.000 0.860 327 R CB 0.611 30.918 30.300 0.012 0.000 1.270 327 R HN 0.188 nan 8.270 nan 0.000 0.484 328 P HA 0.157 nan 4.420 nan 0.000 0.280 328 P C -0.882 176.486 177.300 0.113 0.000 1.272 328 P CA -0.583 62.492 63.100 -0.042 0.000 0.819 328 P CB 0.617 32.227 31.700 -0.150 0.000 1.122 329 N N 0.649 119.415 118.700 0.110 0.000 2.416 329 N HA 0.013 4.753 4.740 0.000 0.000 0.246 329 N C 0.043 175.699 175.510 0.243 0.000 1.260 329 N CA 0.415 53.546 53.050 0.136 0.000 0.897 329 N CB -0.144 38.391 38.487 0.080 0.000 1.110 329 N HN 0.383 nan 8.380 nan 0.000 0.439 330 D N -0.017 120.469 120.400 0.142 0.000 2.488 330 D HA 0.246 4.886 4.640 0.000 0.000 0.238 330 D C 0.896 177.203 176.300 0.013 0.000 1.138 330 D CA 0.628 54.626 54.000 -0.002 0.000 0.873 330 D CB 0.865 41.616 40.800 -0.081 0.000 1.183 330 D HN 0.633 nan 8.370 nan 0.000 0.458 331 G N 0.846 109.587 108.800 -0.097 0.000 3.046 331 G HA2 0.191 4.151 3.960 0.000 0.000 0.137 331 G HA3 0.191 4.151 3.960 0.000 0.000 0.137 331 G C -0.998 173.858 174.900 -0.074 0.000 1.207 331 G CA -0.438 44.658 45.100 -0.006 0.000 1.218 331 G HN 0.363 nan 8.290 nan 0.000 0.625 332 T N 1.365 115.944 114.554 0.043 0.000 2.733 332 T HA 0.594 4.944 4.350 0.000 0.000 0.294 332 T C 0.674 175.439 174.700 0.108 0.000 0.956 332 T CA 0.354 62.465 62.100 0.019 0.000 0.987 332 T CB 1.063 69.945 68.868 0.022 0.000 0.920 332 T HN 0.789 nan 8.240 nan 0.000 0.470 340 P HA 0.283 nan 4.420 nan 0.000 0.262 340 P C -0.039 176.850 177.300 -0.685 0.000 1.199 340 P CA -0.117 62.253 63.100 -1.217 0.000 0.763 340 P CB 0.975 31.920 31.700 -1.259 0.000 0.790 341 V N 4.437 124.074 119.914 -0.461 0.000 2.339 341 V HA 0.083 4.203 4.120 0.000 0.000 0.261 341 V C 1.143 177.011 176.094 -0.376 0.000 1.058 341 V CA -0.109 61.966 62.300 -0.375 0.000 0.897 341 V CB -0.086 31.519 31.823 -0.362 0.000 1.052 341 V HN 0.659 nan 8.190 nan 0.000 0.480 345 G N 0.088 108.846 108.800 -0.070 0.000 3.216 345 G HA2 0.310 4.270 3.960 0.000 0.000 0.221 345 G HA3 0.310 4.270 3.960 0.000 0.000 0.221 345 G C 0.795 175.724 174.900 0.048 0.000 0.949 345 G CA 0.111 45.196 45.100 -0.026 0.000 0.952 345 G HN 1.328 nan 8.290 nan 0.000 0.657 346 A N -0.665 122.196 122.820 0.069 0.000 2.259 346 A HA 0.448 4.768 4.320 0.000 0.000 0.212 346 A C 0.868 178.580 177.584 0.213 0.000 1.178 346 A CA 1.857 53.965 52.037 0.119 0.000 0.734 346 A CB -0.172 18.882 19.000 0.090 0.000 0.774 346 A HN 1.230 nan 8.150 nan 0.000 0.481 347 Y N -2.306 118.024 120.300 0.050 0.000 3.217 347 Y HA 0.543 5.093 4.550 0.000 0.000 0.253 347 Y C 0.562 176.512 175.900 0.084 0.000 2.287 347 Y CA -0.325 57.818 58.100 0.072 0.000 0.933 347 Y CB 0.258 38.757 38.460 0.065 0.000 1.794 347 Y HN 0.540 nan 8.280 nan 0.000 0.475 348 G N 0.277 108.804 108.800 -0.454 0.000 2.339 348 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 348 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 348 G C -2.330 172.296 174.900 -0.458 0.000 1.323 348 G CA -0.084 44.823 45.100 -0.322 0.000 0.927 348 G HN 1.230 nan 8.290 nan 0.000 0.486 349 V N -0.358 119.435 119.914 -0.201 0.000 3.204 349 V HA 0.731 4.851 4.120 0.000 0.000 0.298 349 V C -0.501 175.473 176.094 -0.200 0.000 1.328 349 V CA -0.528 61.704 62.300 -0.113 0.000 1.035 349 V CB 1.985 33.838 31.823 0.051 0.000 1.095 349 V HN 1.130 nan 8.190 nan 0.000 0.442 350 K N 2.541 122.632 120.400 -0.516 0.000 2.350 350 K HA 0.647 4.967 4.320 0.000 0.000 0.279 350 K C -0.009 176.475 176.600 -0.192 0.000 1.027 350 K CA 0.755 56.747 56.287 -0.491 0.000 0.969 350 K CB 0.921 32.850 32.500 -0.952 0.000 0.954 350 K HN 1.041 nan 8.250 nan 0.000 0.474 351 G N 2.398 111.148 108.800 -0.083 0.000 2.870 351 G HA2 0.685 4.645 3.960 0.000 0.000 0.299 351 G HA3 0.685 4.645 3.960 0.000 0.000 0.299 351 G C -1.530 173.411 174.900 0.069 0.000 1.324 351 G CA -0.824 44.273 45.100 -0.004 0.000 0.808 351 G HN 0.660 nan 8.290 nan 0.000 0.535 352 F N -2.433 117.434 119.950 -0.139 0.000 2.831 352 F HA 0.882 5.409 4.527 0.000 0.000 0.318 352 F C -0.697 174.991 175.800 -0.187 0.000 1.174 352 F CA -1.351 56.544 58.000 -0.175 0.000 0.918 352 F CB 1.454 40.283 39.000 -0.284 0.000 1.364 352 F HN 0.679 nan 8.300 nan 0.000 0.475 353 S N -0.192 115.392 115.700 -0.193 0.000 2.580 353 S HA 0.614 5.084 4.470 0.000 0.000 0.281 353 S C -2.019 172.533 174.600 -0.080 0.000 1.129 353 S CA -0.725 57.381 58.200 -0.157 0.000 0.862 353 S CB 1.262 64.478 63.200 0.027 0.000 1.090 353 S HN 0.602 nan 8.310 nan 0.000 0.451 354 F N 2.183 122.370 119.950 0.395 0.000 2.449 354 F HA 0.508 5.035 4.527 0.000 0.000 0.342 354 F C 0.274 176.263 175.800 0.315 0.000 1.127 354 F CA -0.679 57.470 58.000 0.247 0.000 0.975 354 F CB 1.481 40.644 39.000 0.272 0.000 1.146 354 F HN 0.336 nan 8.300 nan 0.000 0.444 355 K N 4.028 124.563 120.400 0.224 0.000 2.183 355 K HA 0.408 4.728 4.320 0.000 0.000 0.274 355 K C -1.934 174.589 176.600 -0.128 0.000 1.009 355 K CA -0.434 55.816 56.287 -0.062 0.000 0.888 355 K CB 0.728 32.709 32.500 -0.865 0.000 1.078 355 K HN 0.641 nan 8.250 nan 0.000 0.459 356 Y N 3.418 123.789 120.300 0.118 0.000 2.426 356 Y HA 0.281 4.831 4.550 0.000 0.000 0.325 356 Y C 0.841 176.784 175.900 0.071 0.000 0.989 356 Y CA 0.333 58.508 58.100 0.125 0.000 1.284 356 Y CB 1.750 40.355 38.460 0.242 0.000 1.104 356 Y HN 1.070 nan 8.280 nan 0.000 0.481 357 G N 2.720 111.557 108.800 0.061 0.000 2.583 357 G HA2 -0.379 3.581 3.960 0.000 0.000 0.292 357 G HA3 -0.379 3.581 3.960 0.000 0.000 0.292 357 G C 0.750 175.620 174.900 -0.051 0.000 1.203 357 G CA 0.491 45.602 45.100 0.017 0.000 0.987 357 G HN 0.589 nan 8.290 nan 0.000 0.554 358 N N 2.622 121.333 118.700 0.019 0.000 2.314 358 N HA 0.258 4.998 4.740 0.000 0.000 0.200 358 N C 0.862 176.403 175.510 0.051 0.000 1.135 358 N CA 1.001 54.072 53.050 0.036 0.000 0.835 358 N CB 0.432 38.955 38.487 0.059 0.000 0.989 358 N HN 0.830 nan 8.380 nan 0.000 0.478 359 G N 0.039 108.872 108.800 0.055 0.000 2.509 359 G HA2 0.604 4.564 3.960 0.000 0.000 0.328 359 G HA3 0.604 4.564 3.960 0.000 0.000 0.328 359 G C -0.546 174.401 174.900 0.079 0.000 1.194 359 G CA -0.405 44.619 45.100 -0.126 0.000 0.967 359 G HN -0.014 nan 8.290 nan 0.000 0.488 360 V N -3.773 116.077 119.914 -0.105 0.000 2.969 360 V HA 0.657 4.777 4.120 0.000 0.000 0.304 360 V C -1.807 174.503 176.094 0.359 0.000 1.192 360 V CA -1.511 60.975 62.300 0.310 0.000 0.962 360 V CB 1.629 33.639 31.823 0.312 0.000 1.045 360 V HN 0.757 nan 8.190 nan 0.000 0.428 361 W N 3.474 125.137 121.300 0.605 0.000 2.291 361 W HA 0.784 5.444 4.660 0.000 0.000 0.312 361 W C -0.186 176.431 176.519 0.162 0.000 1.061 361 W CA -0.413 57.262 57.345 0.551 0.000 1.296 361 W CB 1.580 31.516 29.460 0.793 0.000 1.223 361 W HN 0.536 nan 8.180 nan 0.000 0.421 362 I N 3.899 124.590 120.570 0.201 0.000 2.385 362 I HA 0.531 4.701 4.170 0.000 0.000 0.294 362 I C 0.857 176.745 176.117 -0.382 0.000 0.988 362 I CA -0.617 60.587 61.300 -0.159 0.000 1.265 362 I CB 1.160 39.035 38.000 -0.207 0.000 1.388 362 I HN 0.433 nan 8.210 nan 0.000 0.480 363 G N 5.570 113.909 108.800 -0.768 0.000 2.416 363 G HA2 0.788 4.748 3.960 0.000 0.000 0.324 363 G HA3 0.788 4.748 3.960 0.000 0.000 0.324 363 G C -0.893 173.454 174.900 -0.921 0.000 1.194 363 G CA -0.533 43.986 45.100 -0.969 0.000 0.922 363 G HN 0.790 nan 8.290 nan 0.000 0.467 364 R N -0.337 119.394 120.500 -1.282 0.000 2.728 364 R HA 0.657 4.997 4.340 0.000 0.000 0.274 364 R C -0.310 175.556 176.300 -0.724 0.000 1.030 364 R CA -0.755 54.895 56.100 -0.749 0.000 0.876 364 R CB 0.432 30.482 30.300 -0.416 0.000 1.259 364 R HN 0.625 nan 8.270 nan 0.000 0.468 365 T N -1.089 113.339 114.554 -0.210 0.000 2.828 365 T HA 0.259 4.610 4.350 0.000 0.000 0.290 365 T C 0.634 175.289 174.700 -0.075 0.000 1.019 365 T CA -0.571 61.520 62.100 -0.015 0.000 1.031 365 T CB 1.159 70.092 68.868 0.108 0.000 1.001 365 T HN 0.689 nan 8.240 nan 0.000 0.531 366 K N 0.311 120.704 120.400 -0.012 0.000 2.211 366 K HA 0.113 4.433 4.320 0.000 0.000 0.201 366 K C 1.348 177.944 176.600 -0.006 0.000 1.052 366 K CA 0.254 56.525 56.287 -0.026 0.000 0.973 366 K CB 0.077 32.575 32.500 -0.004 0.000 0.766 366 K HN 0.590 nan 8.250 nan 0.000 0.466 367 S N 0.276 115.986 115.700 0.016 0.000 2.584 367 S HA 0.078 4.548 4.470 0.000 0.000 0.273 367 S C 0.752 175.377 174.600 0.042 0.000 1.311 367 S CA -0.514 57.702 58.200 0.027 0.000 1.034 367 S CB 1.329 64.549 63.200 0.033 0.000 0.939 367 S HN 0.088 nan 8.310 nan 0.000 0.513 368 T N 4.132 118.711 114.554 0.043 0.000 3.065 368 T HA 0.129 4.480 4.350 0.000 0.000 0.252 368 T C 1.195 175.933 174.700 0.063 0.000 1.099 368 T CA 0.198 62.328 62.100 0.049 0.000 1.063 368 T CB -0.134 68.761 68.868 0.045 0.000 0.948 368 T HN 0.609 nan 8.240 nan 0.000 0.506 369 N N 1.209 119.954 118.700 0.075 0.000 2.545 369 N HA 0.092 4.832 4.740 0.000 0.000 0.190 369 N C 0.769 176.363 175.510 0.139 0.000 1.043 369 N CA 0.299 53.405 53.050 0.094 0.000 0.879 369 N CB 0.444 38.977 38.487 0.078 0.000 1.210 369 N HN 0.414 nan 8.380 nan 0.000 0.437 370 S N -0.124 115.669 115.700 0.155 0.000 2.634 370 S HA 0.504 4.974 4.470 0.000 0.000 0.296 370 S C -0.213 174.533 174.600 0.244 0.000 1.104 370 S CA -0.883 57.455 58.200 0.230 0.000 0.920 370 S CB 2.147 65.531 63.200 0.306 0.000 1.111 370 S HN -0.026 nan 8.310 nan 0.000 0.493 371 R N 1.523 122.213 120.500 0.318 0.000 3.206 371 R HA 0.320 4.660 4.340 0.000 0.000 0.209 371 R C -0.611 175.913 176.300 0.373 0.000 1.632 371 R CA 0.073 56.368 56.100 0.324 0.000 1.234 371 R CB -0.483 30.014 30.300 0.329 0.000 1.270 371 R HN 0.513 nan 8.270 nan 0.000 0.665 372 S N 0.866 116.698 115.700 0.220 0.000 2.561 372 S HA 0.678 5.148 4.470 0.000 0.000 0.303 372 S C 0.080 174.732 174.600 0.087 0.000 1.110 372 S CA -0.463 57.783 58.200 0.076 0.000 1.034 372 S CB 2.100 65.232 63.200 -0.112 0.000 1.010 372 S HN 0.810 nan 8.310 nan 0.000 0.482 373 G N 1.625 110.487 108.800 0.104 0.000 2.856 373 G HA2 -0.028 3.932 3.960 0.000 0.000 0.674 373 G HA3 -0.028 3.932 3.960 0.000 0.000 0.674 373 G C -1.135 173.927 174.900 0.270 0.000 1.519 373 G CA -0.503 44.683 45.100 0.143 0.000 0.940 373 G HN 0.756 nan 8.290 nan 0.000 0.564 374 F N 0.765 120.765 119.950 0.084 0.000 2.631 374 F HA 0.708 5.235 4.527 0.000 0.000 0.308 374 F C -0.379 175.451 175.800 0.051 0.000 1.097 374 F CA 0.049 58.095 58.000 0.077 0.000 0.952 374 F CB 2.026 41.113 39.000 0.144 0.000 1.307 374 F HN 1.065 nan 8.300 nan 0.000 0.450 375 E N 4.061 123.979 120.200 -0.470 0.000 2.388 375 E HA 0.426 4.776 4.350 0.000 0.000 0.280 375 E C -2.005 174.348 176.600 -0.412 0.000 1.019 375 E CA -1.169 55.089 56.400 -0.236 0.000 0.806 375 E CB 1.936 31.544 29.700 -0.153 0.000 1.246 375 E HN 0.346 nan 8.360 nan 0.000 0.443 376 M N 2.216 121.732 119.600 -0.141 0.000 2.300 376 M HA 0.545 5.026 4.480 0.000 0.000 0.348 376 M C -0.651 175.760 176.300 0.185 0.000 1.151 376 M CA -0.658 54.608 55.300 -0.056 0.000 1.046 376 M CB 0.735 33.290 32.600 -0.075 0.000 1.647 376 M HN 0.619 nan 8.290 nan 0.000 0.451 377 I N 1.734 122.406 120.570 0.170 0.000 2.582 377 I HA 0.369 4.539 4.170 0.000 0.000 0.292 377 I C -1.165 174.909 176.117 -0.070 0.000 1.066 377 I CA -0.594 60.685 61.300 -0.034 0.000 1.053 377 I CB 2.611 40.344 38.000 -0.444 0.000 1.241 377 I HN 0.715 nan 8.210 nan 0.000 0.421 378 W N 7.186 128.175 121.300 -0.518 0.000 2.294 378 W HA 0.332 4.992 4.660 0.000 0.000 0.314 378 W C -1.232 175.090 176.519 -0.328 0.000 1.044 378 W CA -0.329 56.515 57.345 -0.836 0.000 1.284 378 W CB 1.262 29.979 29.460 -1.239 0.000 1.231 378 W HN 0.477 nan 8.180 nan 0.000 0.419 379 D N 9.680 129.554 120.400 -0.876 0.000 2.462 379 D HA 0.254 4.894 4.640 0.000 0.000 0.249 379 D C -2.221 173.397 176.300 -1.136 0.000 1.117 379 D CA -2.057 51.503 54.000 -0.733 0.000 0.900 379 D CB 1.679 42.259 40.800 -0.368 0.000 1.039 379 D HN 0.101 nan 8.370 nan 0.000 0.516 380 P HA 0.024 nan 4.420 nan 0.000 0.270 380 P C -0.083 176.952 177.300 -0.442 0.000 1.223 380 P CA -0.104 62.429 63.100 -0.944 0.000 0.785 380 P CB 0.498 31.939 31.700 -0.433 0.000 0.923 381 N N -0.003 118.555 118.700 -0.237 0.000 2.707 381 N HA -0.178 4.562 4.740 0.000 0.000 0.253 381 N C 0.987 176.435 175.510 -0.104 0.000 0.998 381 N CA 1.264 54.254 53.050 -0.100 0.000 0.751 381 N CB -1.782 36.663 38.487 -0.070 0.000 0.920 381 N HN 0.780 nan 8.380 nan 0.000 0.539 382 G N -1.683 107.043 108.800 -0.124 0.000 3.062 382 G HA2 -0.042 3.918 3.960 0.000 0.000 0.228 382 G HA3 -0.042 3.918 3.960 0.000 0.000 0.228 382 G C 0.921 175.836 174.900 0.025 0.000 1.094 382 G CA -0.028 45.013 45.100 -0.097 0.000 0.782 382 G HN 0.497 nan 8.290 nan 0.000 0.541 383 W N 2.553 123.795 121.300 -0.098 0.000 2.523 383 W HA -0.021 4.640 4.660 0.000 0.000 0.278 383 W C 1.483 178.009 176.519 0.012 0.000 1.236 383 W CA 1.831 59.147 57.345 -0.049 0.000 1.306 383 W CB 0.155 29.567 29.460 -0.079 0.000 1.101 383 W HN 0.235 nan 8.180 nan 0.000 0.577 384 T N -2.441 112.243 114.554 0.216 0.000 2.971 384 T HA 0.141 4.491 4.350 0.000 0.000 0.252 384 T C 0.353 175.093 174.700 0.066 0.000 1.022 384 T CA -0.071 62.123 62.100 0.156 0.000 0.980 384 T CB 0.497 69.489 68.868 0.206 0.000 1.044 384 T HN -0.237 nan 8.240 nan 0.000 0.501 385 E N 1.951 122.168 120.200 0.029 0.000 2.232 385 E HA 0.494 4.844 4.350 0.000 0.000 0.265 385 E C -0.820 175.760 176.600 -0.034 0.000 1.001 385 E CA -0.458 55.938 56.400 -0.006 0.000 0.870 385 E CB 1.501 31.186 29.700 -0.024 0.000 1.175 385 E HN 0.056 nan 8.360 nan 0.000 0.407 386 T N 2.688 117.219 114.554 -0.039 0.000 3.154 386 T HA 0.322 4.672 4.350 0.000 0.000 0.381 386 T C -0.797 173.861 174.700 -0.070 0.000 1.368 386 T CA -0.760 61.308 62.100 -0.055 0.000 1.155 386 T CB -0.064 68.783 68.868 -0.034 0.000 1.120 386 T HN 0.378 nan 8.240 nan 0.000 0.570 387 D N 0.102 120.442 120.400 -0.100 0.000 2.622 387 D HA 0.169 4.809 4.640 0.000 0.000 0.255 387 D C 0.233 176.452 176.300 -0.135 0.000 1.246 387 D CA -0.762 53.177 54.000 -0.101 0.000 0.795 387 D CB 1.292 42.044 40.800 -0.080 0.000 1.369 387 D HN 0.270 nan 8.370 nan 0.000 0.425 388 S N -1.119 114.509 115.700 -0.121 0.000 2.577 388 S HA 0.123 4.593 4.470 0.000 0.000 0.219 388 S C 0.781 175.384 174.600 0.006 0.000 0.962 388 S CA -0.361 57.774 58.200 -0.108 0.000 0.921 388 S CB -0.478 62.653 63.200 -0.116 0.000 0.789 388 S HN 0.576 nan 8.310 nan 0.000 0.497 389 S N 1.663 117.337 115.700 -0.043 0.000 2.586 389 S HA 0.742 5.212 4.470 0.000 0.000 0.274 389 S C -0.439 174.151 174.600 -0.016 0.000 1.281 389 S CA -0.860 57.284 58.200 -0.093 0.000 1.035 389 S CB 0.271 63.387 63.200 -0.140 0.000 0.962 389 S HN 0.618 nan 8.310 nan 0.000 0.512 390 F N -1.130 118.731 119.950 -0.149 0.000 2.668 390 F HA 0.707 5.234 4.527 0.000 0.000 0.309 390 F C 0.472 176.200 175.800 -0.120 0.000 1.117 390 F CA -1.064 56.825 58.000 -0.185 0.000 0.951 390 F CB 0.809 39.696 39.000 -0.190 0.000 1.323 390 F HN 0.415 nan 8.300 nan 0.000 0.451 391 S N 0.193 115.933 115.700 0.067 0.000 2.387 391 S HA 0.275 4.745 4.470 0.000 0.000 0.221 391 S C 0.459 175.191 174.600 0.220 0.000 1.041 391 S CA 0.672 58.923 58.200 0.086 0.000 0.959 391 S CB 0.185 63.476 63.200 0.151 0.000 0.843 391 S HN 0.429 nan 8.310 nan 0.000 0.488 395 Q N 3.988 123.967 119.800 0.299 0.000 2.325 395 Q HA 0.247 4.587 4.340 0.000 0.000 0.270 395 Q C -1.123 175.013 176.000 0.226 0.000 1.020 395 Q CA -0.724 55.258 55.803 0.300 0.000 0.785 395 Q CB 1.333 30.313 28.738 0.403 0.000 1.259 395 Q HN 0.492 nan 8.270 nan 0.000 0.452 396 D N 4.200 124.736 120.400 0.226 0.000 2.389 396 D HA 0.105 4.745 4.640 0.000 0.000 0.247 396 D C 0.362 176.841 176.300 0.299 0.000 1.128 396 D CA 0.214 54.339 54.000 0.208 0.000 0.884 396 D CB 1.436 42.344 40.800 0.180 0.000 1.194 396 D HN 0.551 nan 8.370 nan 0.000 0.441 397 I N 1.137 121.891 120.570 0.307 0.000 4.197 397 I HA 0.003 4.173 4.170 0.000 0.000 0.307 397 I C 0.008 176.405 176.117 0.466 0.000 1.236 397 I CA 0.484 62.053 61.300 0.448 0.000 1.321 397 I CB 0.817 39.038 38.000 0.368 0.000 1.309 397 I HN 0.128 nan 8.210 nan 0.000 0.450 398 V N 1.192 121.304 119.914 0.329 0.000 2.612 398 V HA 0.691 4.811 4.120 0.000 0.000 0.301 398 V C -0.091 176.075 176.094 0.119 0.000 1.059 398 V CA -1.404 61.034 62.300 0.230 0.000 0.886 398 V CB 1.349 33.345 31.823 0.287 0.000 1.007 398 V HN 0.153 nan 8.190 nan 0.000 0.426 399 A N 4.302 127.136 122.820 0.024 0.000 2.547 399 A HA 0.362 4.682 4.320 0.000 0.000 0.233 399 A C 1.166 178.736 177.584 -0.023 0.000 1.067 399 A CA 0.192 52.219 52.037 -0.015 0.000 0.763 399 A CB -0.036 18.922 19.000 -0.070 0.000 1.007 399 A HN 0.886 nan 8.150 nan 0.000 0.506 400 I N 1.090 121.640 120.570 -0.034 0.000 2.700 400 I HA -0.192 3.978 4.170 0.000 0.000 0.261 400 I C 2.198 178.230 176.117 -0.141 0.000 1.219 400 I CA 1.648 62.911 61.300 -0.061 0.000 1.463 400 I CB -0.717 37.255 38.000 -0.047 0.000 1.092 400 I HN 0.816 nan 8.210 nan 0.000 0.452 401 T N -3.162 111.307 114.554 -0.140 0.000 3.160 401 T HA 0.083 4.433 4.350 0.000 0.000 0.257 401 T C 0.530 175.053 174.700 -0.294 0.000 1.147 401 T CA 0.156 62.138 62.100 -0.197 0.000 1.064 401 T CB -0.251 68.541 68.868 -0.127 0.000 0.949 401 T HN 0.211 nan 8.240 nan 0.000 0.526 402 D N 0.007 120.252 120.400 -0.259 0.000 2.527 402 D HA 0.277 4.917 4.640 0.000 0.000 0.233 402 D C -0.951 175.206 176.300 -0.237 0.000 1.063 402 D CA -0.715 53.125 54.000 -0.267 0.000 0.880 402 D CB 1.455 42.212 40.800 -0.071 0.000 1.457 402 D HN 0.339 nan 8.370 nan 0.000 0.475 403 W N 1.561 122.908 121.300 0.078 0.000 2.216 403 W HA 0.180 4.840 4.660 0.000 0.000 0.326 403 W C 1.325 177.920 176.519 0.127 0.000 1.319 403 W CA -0.222 57.178 57.345 0.092 0.000 1.213 403 W CB 0.640 30.140 29.460 0.066 0.000 1.171 403 W HN 0.270 nan 8.180 nan 0.000 0.557 404 S N 1.830 117.770 115.700 0.400 0.000 3.565 404 S HA 0.983 5.453 4.470 0.000 0.000 0.242 404 S C 0.260 175.060 174.600 0.332 0.000 1.023 404 S CA -0.179 58.221 58.200 0.333 0.000 1.300 404 S CB 1.421 64.831 63.200 0.350 0.000 1.198 404 S HN 0.910 nan 8.310 nan 0.000 0.697 405 G N -0.626 108.373 108.800 0.332 0.000 2.564 405 G HA2 0.295 4.255 3.960 0.000 0.000 0.139 405 G HA3 0.295 4.255 3.960 0.000 0.000 0.139 405 G C -1.565 173.606 174.900 0.451 0.000 1.147 405 G CA -0.706 44.603 45.100 0.348 0.000 1.031 405 G HN 0.538 nan 8.290 nan 0.000 0.482 406 Y N 1.565 122.028 120.300 0.271 0.000 2.459 406 Y HA 0.486 5.036 4.550 0.000 0.000 0.349 406 Y C 1.247 177.303 175.900 0.259 0.000 1.266 406 Y CA -0.073 58.217 58.100 0.315 0.000 1.483 406 Y CB 0.923 39.663 38.460 0.467 0.000 1.362 406 Y HN 0.980 nan 8.280 nan 0.000 0.628 407 S N -0.418 115.326 115.700 0.074 0.000 2.543 407 S HA 0.841 5.311 4.470 0.000 0.000 0.274 407 S C -0.737 173.265 174.600 -0.996 0.000 1.149 407 S CA -0.338 57.525 58.200 -0.562 0.000 0.866 407 S CB 1.668 64.779 63.200 -0.148 0.000 1.111 407 S HN 1.083 nan 8.310 nan 0.000 0.457 408 G N 0.665 108.217 108.800 -2.081 0.000 2.682 408 G HA2 0.718 4.678 3.960 0.000 0.000 0.290 408 G HA3 0.718 4.678 3.960 0.000 0.000 0.290 408 G C -0.755 173.457 174.900 -1.147 0.000 1.425 408 G CA -0.231 44.166 45.100 -1.171 0.000 0.807 408 G HN 1.574 nan 8.290 nan 0.000 0.482 409 S N -1.079 114.335 115.700 -0.477 0.000 2.654 409 S HA 0.893 5.363 4.470 0.000 0.000 0.283 409 S C -0.612 174.237 174.600 0.415 0.000 1.180 409 S CA -0.554 57.533 58.200 -0.188 0.000 1.021 409 S CB 1.314 64.414 63.200 -0.165 0.000 1.018 409 S HN 1.735 nan 8.310 nan 0.000 0.532 410 F N -0.940 119.176 119.950 0.275 0.000 2.693 410 F HA 0.840 5.367 4.527 0.000 0.000 0.309 410 F C -1.231 174.718 175.800 0.248 0.000 1.129 410 F CA -1.142 57.049 58.000 0.319 0.000 0.948 410 F CB 0.408 39.646 39.000 0.398 0.000 1.315 410 F HN 0.502 nan 8.300 nan 0.000 0.447 411 V N 1.197 121.245 119.914 0.223 0.000 4.665 411 V HA 0.643 4.763 4.120 0.000 0.000 0.293 411 V C 0.322 176.455 176.094 0.065 0.000 1.444 411 V CA -0.072 62.237 62.300 0.014 0.000 0.868 411 V CB 1.034 32.913 31.823 0.093 0.000 1.311 411 V HN 1.515 nan 8.190 nan 0.000 0.455 412 L N -1.263 119.990 121.223 0.050 0.000 2.198 412 L HA -0.219 4.121 4.340 0.000 0.000 0.476 412 L C 1.253 178.137 176.870 0.024 0.000 0.710 412 L CA 2.759 57.623 54.840 0.040 0.000 3.209 412 L CB -1.886 40.199 42.059 0.043 0.000 0.666 412 L HN 0.707 nan 8.230 nan 0.000 0.766 413 T N -0.384 114.179 114.554 0.015 0.000 3.035 413 T HA 0.465 4.815 4.350 0.000 0.000 0.259 413 T C 1.550 176.250 174.700 -0.001 0.000 1.078 413 T CA 1.470 63.571 62.100 0.002 0.000 1.132 413 T CB 0.081 68.939 68.868 -0.018 0.000 0.900 413 T HN 1.471 nan 8.240 nan 0.000 0.480 414 G N 0.779 109.581 108.800 0.003 0.000 2.241 414 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 414 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 414 G C 0.119 175.015 174.900 -0.007 0.000 0.998 414 G CA -0.047 45.054 45.100 0.001 0.000 0.621 414 G HN 0.352 nan 8.290 nan 0.000 0.519 415 L N 1.652 122.866 121.223 -0.015 0.000 2.394 415 L HA 0.399 4.739 4.340 0.000 0.000 0.229 415 L C 1.494 178.354 176.870 -0.017 0.000 1.225 415 L CA 1.080 55.906 54.840 -0.023 0.000 0.829 415 L CB 0.322 42.359 42.059 -0.037 0.000 1.195 415 L HN 0.424 nan 8.230 nan 0.000 0.548 416 D N -1.675 118.712 120.400 -0.021 0.000 2.538 416 D HA 0.147 4.787 4.640 0.000 0.000 0.231 416 D C -0.363 175.926 176.300 -0.018 0.000 1.229 416 D CA -0.270 53.721 54.000 -0.016 0.000 0.828 416 D CB -0.259 40.533 40.800 -0.014 0.000 1.035 416 D HN 0.445 nan 8.370 nan 0.000 0.495 417 c N -1.260 117.324 118.600 -0.026 0.000 3.086 417 c HA 0.689 5.260 4.570 0.000 0.000 0.311 417 c C -0.078 173.988 174.090 -0.039 0.000 1.260 417 c CA -1.320 54.991 56.329 -0.030 0.000 1.426 417 c CB 0.417 42.905 42.510 -0.036 0.000 1.826 417 c HN 0.151 nan 8.230 nan 0.000 0.474 418 I N 2.692 123.240 120.570 -0.037 0.000 2.436 418 I HA 0.259 4.429 4.170 0.000 0.000 0.289 418 I C 0.901 176.958 176.117 -0.101 0.000 1.083 418 I CA 0.291 61.565 61.300 -0.043 0.000 1.372 418 I CB 0.367 38.363 38.000 -0.006 0.000 1.408 418 I HN 0.748 nan 8.210 nan 0.000 0.516 419 R N 9.908 130.332 120.500 -0.127 0.000 2.340 419 R HA 0.368 4.708 4.340 0.000 0.000 0.300 419 R C -2.537 173.582 176.300 -0.300 0.000 1.069 419 R CA -1.272 54.704 56.100 -0.207 0.000 0.984 419 R CB 0.890 31.072 30.300 -0.198 0.000 1.003 419 R HN 0.269 nan 8.270 nan 0.000 0.459 420 P HA 0.258 nan 4.420 nan 0.000 0.294 420 P C -0.919 176.153 177.300 -0.380 0.000 1.294 420 P CA -0.469 62.250 63.100 -0.634 0.000 0.827 420 P CB 1.422 32.429 31.700 -1.155 0.000 0.992 421 c N 3.017 121.396 118.600 -0.367 0.000 3.318 421 c HA 0.864 5.434 4.570 0.000 0.000 0.329 421 c C -0.591 173.438 174.090 -0.101 0.000 1.449 421 c CA -0.317 55.781 56.329 -0.385 0.000 1.397 421 c CB 1.396 43.117 42.510 -1.314 0.000 1.810 421 c HN 0.750 nan 8.230 nan 0.000 0.449 422 F N -0.602 119.335 119.950 -0.022 0.000 2.741 422 F HA 0.803 5.330 4.527 0.000 0.000 0.311 422 F C -1.607 174.414 175.800 0.368 0.000 1.149 422 F CA -1.239 56.749 58.000 -0.020 0.000 0.930 422 F CB 0.686 39.266 39.000 -0.701 0.000 1.312 422 F HN 0.849 nan 8.300 nan 0.000 0.450 423 W N 1.151 122.684 121.300 0.389 0.000 2.902 423 W HA 0.881 5.541 4.660 0.000 0.000 0.346 423 W C -2.258 174.402 176.519 0.235 0.000 1.139 423 W CA -1.634 55.853 57.345 0.238 0.000 1.139 423 W CB 1.100 30.639 29.460 0.133 0.000 1.439 423 W HN 0.545 nan 8.180 nan 0.000 0.558 424 V N 1.233 121.465 119.914 0.529 0.000 2.623 424 V HA 0.177 4.297 4.120 0.000 0.000 0.304 424 V C -0.289 176.073 176.094 0.448 0.000 1.054 424 V CA -0.811 61.665 62.300 0.294 0.000 0.882 424 V CB 1.574 33.354 31.823 -0.071 0.000 1.002 424 V HN 0.635 nan 8.190 nan 0.000 0.424 425 E N 4.902 125.419 120.200 0.529 0.000 2.229 425 E HA 0.446 4.796 4.350 0.000 0.000 0.283 425 E C -1.214 175.548 176.600 0.270 0.000 1.030 425 E CA -0.553 56.076 56.400 0.381 0.000 0.836 425 E CB 0.980 30.933 29.700 0.421 0.000 1.068 425 E HN 0.676 nan 8.360 nan 0.000 0.401 426 L N 6.869 128.219 121.223 0.212 0.000 2.314 426 L HA 0.375 4.715 4.340 0.000 0.000 0.275 426 L C -0.104 176.867 176.870 0.170 0.000 1.068 426 L CA -0.538 54.430 54.840 0.213 0.000 0.894 426 L CB 0.376 42.559 42.059 0.207 0.000 1.275 426 L HN 0.541 nan 8.230 nan 0.000 0.432 427 I N 3.899 124.561 120.570 0.154 0.000 2.471 427 I HA 0.208 4.378 4.170 0.000 0.000 0.286 427 I C 0.289 176.387 176.117 -0.031 0.000 1.079 427 I CA -0.071 61.261 61.300 0.053 0.000 1.398 427 I CB 0.297 38.303 38.000 0.011 0.000 1.403 427 I HN 0.509 nan 8.210 nan 0.000 0.530 428 R N 4.191 124.646 120.500 -0.075 0.000 2.803 428 R HA 0.790 5.130 4.340 0.000 0.000 0.276 428 R C 0.273 176.282 176.300 -0.485 0.000 0.978 428 R CA -0.369 55.594 56.100 -0.228 0.000 0.939 428 R CB 1.553 31.832 30.300 -0.035 0.000 1.179 428 R HN 0.886 nan 8.270 nan 0.000 0.472 429 G N 1.619 109.977 108.800 -0.737 0.000 2.516 429 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 429 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 429 G C -0.803 173.715 174.900 -0.637 0.000 1.165 429 G CA -0.627 43.900 45.100 -0.956 0.000 1.013 429 G HN 0.483 nan 8.290 nan 0.000 0.590 430 R N 1.887 122.078 120.500 -0.514 0.000 2.582 430 R HA 0.421 4.761 4.340 0.000 0.000 0.271 430 R C -1.050 175.087 176.300 -0.273 0.000 1.078 430 R CA -0.668 55.228 56.100 -0.339 0.000 1.127 430 R CB 0.902 31.055 30.300 -0.245 0.000 1.038 430 R HN 0.438 nan 8.270 nan 0.000 0.500 431 P HA 0.001 nan 4.420 nan 0.000 0.245 431 P C 0.106 177.268 177.300 -0.230 0.000 1.203 431 P CA 0.603 63.587 63.100 -0.193 0.000 0.792 431 P CB 0.507 32.135 31.700 -0.120 0.000 0.997 432 K N 0.490 120.680 120.400 -0.349 0.000 2.283 432 K HA 0.042 4.362 4.320 0.000 0.000 0.202 432 K C 0.987 177.383 176.600 -0.341 0.000 1.048 432 K CA 0.810 56.858 56.287 -0.400 0.000 0.948 432 K CB 0.188 32.148 32.500 -0.901 0.000 0.742 432 K HN 0.449 nan 8.250 nan 0.000 0.458 436 T N -0.288 114.096 114.554 -0.282 0.000 2.778 436 T HA 0.700 5.050 4.350 0.000 0.000 0.293 436 T C 0.941 175.489 174.700 -0.254 0.000 1.144 436 T CA -0.540 61.359 62.100 -0.334 0.000 1.010 436 T CB 0.935 69.281 68.868 -0.869 0.000 1.325 436 T HN 1.130 nan 8.240 nan 0.000 0.515 437 I N -2.263 118.246 120.570 -0.102 0.000 3.956 437 I HA 0.459 4.629 4.170 0.000 0.000 0.333 437 I C 0.071 176.234 176.117 0.076 0.000 1.302 437 I CA -0.780 60.531 61.300 0.018 0.000 1.122 437 I CB 0.004 38.075 38.000 0.118 0.000 1.013 437 I HN 0.615 nan 8.210 nan 0.000 0.405 438 W N 0.737 121.990 121.300 -0.078 0.000 3.055 438 W HA 0.740 5.400 4.660 0.000 0.000 0.340 438 W C -1.395 175.058 176.519 -0.110 0.000 1.180 438 W CA -1.158 56.137 57.345 -0.082 0.000 1.077 438 W CB 0.632 30.040 29.460 -0.086 0.000 1.479 438 W HN -0.306 nan 8.180 nan 0.000 0.593 439 T N 1.570 116.250 114.554 0.209 0.000 3.071 439 T HA 0.449 4.800 4.350 0.000 0.000 0.311 439 T C -1.171 173.674 174.700 0.241 0.000 1.042 439 T CA -0.234 61.901 62.100 0.058 0.000 1.028 439 T CB 1.912 70.757 68.868 -0.038 0.000 1.068 439 T HN 0.581 nan 8.240 nan 0.000 0.451 440 S N 1.263 117.119 115.700 0.260 0.000 2.656 440 S HA 0.928 5.398 4.470 0.000 0.000 0.273 440 S C -1.046 173.625 174.600 0.118 0.000 1.168 440 S CA -0.352 57.960 58.200 0.187 0.000 0.817 440 S CB 1.735 65.046 63.200 0.186 0.000 1.146 440 S HN 1.107 nan 8.310 nan 0.000 0.475 441 G N 0.448 109.287 108.800 0.066 0.000 2.660 441 G HA2 0.637 4.597 3.960 0.000 0.000 0.294 441 G HA3 0.637 4.597 3.960 0.000 0.000 0.294 441 G C -1.289 173.634 174.900 0.038 0.000 1.369 441 G CA -0.299 44.838 45.100 0.062 0.000 0.912 441 G HN 0.659 nan 8.290 nan 0.000 0.479 442 S N -1.197 114.545 115.700 0.070 0.000 2.739 442 S HA 0.873 5.343 4.470 0.000 0.000 0.306 442 S C 0.108 174.752 174.600 0.074 0.000 1.115 442 S CA -0.256 57.976 58.200 0.053 0.000 0.985 442 S CB 1.562 64.814 63.200 0.087 0.000 1.133 442 S HN 1.403 nan 8.310 nan 0.000 0.541 443 S N 0.740 116.471 115.700 0.052 0.000 2.595 443 S HA 0.851 5.321 4.470 0.000 0.000 0.281 443 S C -0.932 173.715 174.600 0.078 0.000 1.117 443 S CA -0.841 57.411 58.200 0.087 0.000 0.873 443 S CB 1.061 64.274 63.200 0.023 0.000 1.108 443 S HN 0.786 nan 8.310 nan 0.000 0.477 444 I N -0.968 119.676 120.570 0.123 0.000 2.913 444 I HA 0.870 5.040 4.170 0.000 0.000 0.302 444 I C -0.833 175.316 176.117 0.052 0.000 1.246 444 I CA -0.891 60.429 61.300 0.032 0.000 1.010 444 I CB 2.141 40.201 38.000 0.100 0.000 1.259 444 I HN 0.902 nan 8.210 nan 0.000 0.434 445 S N 2.450 118.035 115.700 -0.192 0.000 2.618 445 S HA 0.861 5.331 4.470 0.000 0.000 0.277 445 S C -1.339 172.915 174.600 -0.578 0.000 1.138 445 S CA -0.575 57.570 58.200 -0.091 0.000 0.844 445 S CB 2.030 65.370 63.200 0.233 0.000 1.127 445 S HN 0.598 nan 8.310 nan 0.000 0.474 446 F N -0.739 118.983 119.950 -0.380 0.000 2.650 446 F HA 0.802 5.329 4.527 0.000 0.000 0.320 446 F C -0.178 175.488 175.800 -0.224 0.000 1.091 446 F CA -0.828 56.966 58.000 -0.343 0.000 0.962 446 F CB 1.810 40.472 39.000 -0.563 0.000 1.363 446 F HN 0.858 nan 8.300 nan 0.000 0.482 447 c N 0.379 119.055 118.600 0.127 0.000 2.898 447 c HA 0.625 5.195 4.570 0.000 0.000 0.304 447 c C 1.455 175.513 174.090 -0.053 0.000 1.237 447 c CA -0.342 55.969 56.329 -0.030 0.000 1.529 447 c CB 1.246 43.588 42.510 -0.281 0.000 2.021 447 c HN 1.087 nan 8.230 nan 0.000 0.474 448 G N 1.056 109.663 108.800 -0.321 0.000 2.940 448 G HA2 0.048 4.008 3.960 0.000 0.000 0.215 448 G HA3 0.048 4.008 3.960 0.000 0.000 0.215 448 G C 0.368 174.904 174.900 -0.605 0.000 1.322 448 G CA 1.858 46.514 45.100 -0.740 0.000 0.781 448 G HN 1.519 nan 8.290 nan 0.000 0.728 449 V N -0.711 118.969 119.914 -0.391 0.000 3.447 449 V HA -0.171 3.949 4.120 0.000 0.000 0.494 449 V C 0.766 176.689 176.094 -0.286 0.000 0.682 449 V CA 0.363 62.497 62.300 -0.278 0.000 2.042 449 V CB -0.542 31.163 31.823 -0.197 0.000 2.480 449 V HN 0.736 nan 8.190 nan 0.000 0.505 450 N N 0.911 119.494 118.700 -0.195 0.000 2.368 450 N HA 0.044 4.784 4.740 0.000 0.000 0.178 450 N C 1.062 176.499 175.510 -0.121 0.000 1.021 450 N CA 1.127 54.077 53.050 -0.166 0.000 0.875 450 N CB 0.098 38.508 38.487 -0.127 0.000 1.020 450 N HN 0.983 nan 8.380 nan 0.000 0.433 451 S N 0.752 116.398 115.700 -0.090 0.000 2.611 451 S HA 0.000 4.470 4.470 0.000 0.000 0.252 451 S C 0.306 174.880 174.600 -0.045 0.000 1.369 451 S CA -0.364 57.803 58.200 -0.054 0.000 0.975 451 S CB 0.456 63.634 63.200 -0.037 0.000 0.937 451 S HN 0.180 nan 8.310 nan 0.000 0.584 452 D N -0.224 120.169 120.400 -0.013 0.000 2.433 452 D HA 0.613 5.253 4.640 0.000 0.000 0.255 452 D C 0.550 176.875 176.300 0.041 0.000 1.226 452 D CA 0.183 54.190 54.000 0.012 0.000 1.015 452 D CB 0.976 41.793 40.800 0.028 0.000 1.091 452 D HN 0.817 nan 8.370 nan 0.000 0.527 453 T N -2.986 111.618 114.554 0.083 0.000 2.618 453 T HA 0.700 5.050 4.350 0.000 0.000 0.286 453 T C -0.626 174.182 174.700 0.179 0.000 1.027 453 T CA -0.462 61.725 62.100 0.146 0.000 1.063 453 T CB 0.574 69.546 68.868 0.173 0.000 1.440 453 T HN 0.573 nan 8.240 nan 0.000 0.505 454 V N -2.741 117.332 119.914 0.265 0.000 3.147 454 V HA 0.911 5.031 4.120 0.000 0.000 0.299 454 V C -0.028 176.293 176.094 0.378 0.000 1.302 454 V CA -0.618 61.837 62.300 0.258 0.000 1.015 454 V CB 1.269 33.199 31.823 0.177 0.000 1.086 454 V HN 1.483 nan 8.190 nan 0.000 0.437 455 G N 0.680 109.667 108.800 0.312 0.000 2.400 455 G HA2 0.674 4.634 3.960 0.000 0.000 0.301 455 G HA3 0.674 4.634 3.960 0.000 0.000 0.301 455 G C -1.413 173.703 174.900 0.361 0.000 1.154 455 G CA -0.302 45.011 45.100 0.354 0.000 0.852 455 G HN 1.244 nan 8.290 nan 0.000 0.511 456 W N -0.156 121.156 121.300 0.019 0.000 2.727 456 W HA 0.590 5.250 4.660 0.000 0.000 0.445 456 W C -1.121 175.229 176.519 -0.282 0.000 1.002 456 W CA -0.766 56.411 57.345 -0.280 0.000 1.253 456 W CB 1.030 30.077 29.460 -0.689 0.000 1.435 456 W HN 0.745 nan 8.180 nan 0.000 0.623 457 S N 1.759 116.927 115.700 -0.886 0.000 2.779 457 S HA 0.516 4.986 4.470 0.000 0.000 0.293 457 S C -1.607 172.546 174.600 -0.744 0.000 1.150 457 S CA -0.433 57.426 58.200 -0.569 0.000 1.057 457 S CB 0.232 63.172 63.200 -0.434 0.000 1.021 457 S HN 0.327 nan 8.310 nan 0.000 0.485 458 W N 6.938 128.217 121.300 -0.035 0.000 2.227 458 W HA 0.306 4.966 4.660 0.000 0.000 0.308 458 W C -2.566 173.985 176.519 0.053 0.000 0.882 458 W CA -1.746 55.605 57.345 0.010 0.000 1.707 458 W CB 0.855 30.426 29.460 0.186 0.000 1.782 458 W HN 0.534 nan 8.180 nan 0.000 0.385 459 P HA 0.099 nan 4.420 nan 0.000 0.281 459 P C 0.631 178.024 177.300 0.155 0.000 1.281 459 P CA -0.004 63.183 63.100 0.144 0.000 0.811 459 P CB 1.820 33.557 31.700 0.061 0.000 1.154 460 D N 0.026 120.527 120.400 0.169 0.000 2.116 460 D HA -0.134 4.507 4.640 0.000 0.000 0.193 460 D C 1.427 177.815 176.300 0.145 0.000 0.998 460 D CA 2.724 56.823 54.000 0.165 0.000 0.836 460 D CB -0.760 40.154 40.800 0.190 0.000 0.951 460 D HN 0.689 nan 8.370 nan 0.000 0.449 461 G N -0.725 108.158 108.800 0.137 0.000 2.179 461 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 461 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 461 G C 0.344 175.334 174.900 0.150 0.000 0.977 461 G CA 0.534 45.705 45.100 0.118 0.000 0.641 461 G HN 0.783 nan 8.290 nan 0.000 0.533 462 A N 0.360 123.300 122.820 0.201 0.000 2.354 462 A HA 0.641 4.961 4.320 0.000 0.000 0.269 462 A C 0.464 178.222 177.584 0.291 0.000 1.109 462 A CA 0.431 52.638 52.037 0.282 0.000 0.800 462 A CB 0.289 19.514 19.000 0.374 0.000 1.045 462 A HN 1.092 nan 8.150 nan 0.000 0.489 463 E N 3.008 123.395 120.200 0.312 0.000 2.109 463 E HA 0.563 4.913 4.350 0.000 0.000 0.278 463 E C -1.120 175.709 176.600 0.381 0.000 0.954 463 E CA -0.522 56.037 56.400 0.265 0.000 0.779 463 E CB 0.780 30.580 29.700 0.166 0.000 1.093 463 E HN 0.528 nan 8.360 nan 0.000 0.401 464 L N 3.943 125.345 121.223 0.297 0.000 2.375 464 L HA 0.535 4.875 4.340 0.000 0.000 0.268 464 L C -1.459 175.532 176.870 0.202 0.000 1.058 464 L CA -2.154 52.858 54.840 0.286 0.000 0.803 464 L CB 0.704 42.820 42.059 0.094 0.000 1.212 464 L HN 0.649 nan 8.230 nan 0.000 0.451 465 P HA 0.338 nan 4.420 nan 0.000 0.278 465 P C -1.036 176.563 177.300 0.498 0.000 1.266 465 P CA -0.415 62.843 63.100 0.264 0.000 0.807 465 P CB 0.872 32.667 31.700 0.158 0.000 1.094 466 F N -0.712 119.393 119.950 0.257 0.000 2.364 466 F HA 0.187 4.714 4.527 0.000 0.000 0.316 466 F C 2.179 178.048 175.800 0.116 0.000 1.133 466 F CA -0.931 57.176 58.000 0.178 0.000 1.051 466 F CB -0.603 38.495 39.000 0.162 0.000 1.342 466 F HN 0.227 nan 8.300 nan 0.000 0.507 467 T N 1.446 116.121 114.554 0.202 0.000 2.918 467 T HA -0.034 4.316 4.350 0.000 0.000 0.271 467 T C 0.665 175.446 174.700 0.134 0.000 1.104 467 T CA 1.161 63.323 62.100 0.104 0.000 1.114 467 T CB -0.679 68.203 68.868 0.023 0.000 0.855 467 T HN 0.364 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.699 120.570 0.215 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.422 61.300 0.204 0.000 1.566 468 I CB 0.000 38.094 38.000 0.157 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494