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 1kn9_1_A DATA FIRST_RESID 76 DATA SEQUENCE VRSFIYEPFQ IPSGSMMPTL LIGDFILVEK FAYGIKDPIY QKTLIETGHP DATA SEQUENCE KRGDIVVFKY PEDPKLDYIK RAVGLPGDKV TYDPVSKELT IQPGCSSXXX DATA SEQUENCE XXNALPVTYS NVEPSDFVQT FSRRNGGEAT SGFFEVPKNE TKENGIRLSE DATA SEQUENCE RKETLGDVTH RILTVPIAQD QVGMYYQQPG QQLATWIVPP GQYFMMGDNR DATA SEQUENCE DNSADSRYWG FVPEANLVGR ATAIWMSFDX XXXXXXXXLR LSRIGGIH 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 76 V HA 0.000 nan 4.120 nan 0.000 0.244 76 V C 0.000 176.093 176.094 -0.001 0.000 1.182 76 V CA 0.000 62.306 62.300 0.009 0.000 1.235 76 V CB 0.000 nan 31.823 nan 0.000 1.184 77 R N 0.105 120.596 120.500 -0.015 0.000 2.686 77 R HA 1.081 5.421 4.340 0.000 0.000 0.283 77 R C -0.192 175.993 176.300 -0.192 0.000 0.978 77 R CA 0.215 56.266 56.100 -0.083 0.000 0.897 77 R CB 1.381 nan 30.300 nan 0.000 1.192 77 R HN 2.337 nan 8.270 nan 0.000 0.457 78 S N 0.881 116.387 115.700 -0.323 0.000 2.541 78 S HA 0.887 5.357 4.470 0.000 0.000 0.280 78 S C -0.944 173.363 174.600 -0.489 0.000 1.112 78 S CA -0.560 57.471 58.200 -0.282 0.000 0.925 78 S CB 0.964 nan 63.200 nan 0.000 1.067 78 S HN 0.548 nan 8.310 nan 0.000 0.479 79 F N 2.271 122.304 119.950 0.138 0.000 2.508 79 F HA 0.631 5.158 4.527 0.000 0.000 0.325 79 F C -0.056 175.806 175.800 0.103 0.000 1.090 79 F CA -1.102 56.951 58.000 0.088 0.000 0.945 79 F CB 1.542 40.562 39.000 0.035 0.000 1.156 79 F HN 0.290 nan 8.300 nan 0.000 0.463 80 I N 3.141 123.786 120.570 0.125 0.000 2.353 80 I HA 0.263 4.434 4.170 0.000 0.000 0.293 80 I C -0.808 175.257 176.117 -0.087 0.000 0.992 80 I CA -1.148 60.205 61.300 0.088 0.000 1.268 80 I CB 0.542 38.564 38.000 0.038 0.000 1.387 80 I HN 0.471 nan 8.210 nan 0.000 0.478 81 Y N 3.915 124.227 120.300 0.019 0.000 2.429 81 Y HA 0.496 5.046 4.550 0.000 0.000 0.342 81 Y C 0.315 176.220 175.900 0.008 0.000 1.004 81 Y CA -0.901 57.185 58.100 -0.023 0.000 1.075 81 Y CB 1.730 40.146 38.460 -0.075 0.000 1.214 81 Y HN 0.562 nan 8.280 nan 0.000 0.455 82 E N 2.896 123.177 120.200 0.136 0.000 2.290 82 E HA 0.581 4.931 4.350 0.000 0.000 0.274 82 E C -3.270 173.463 176.600 0.222 0.000 0.889 82 E CA -2.582 53.916 56.400 0.163 0.000 0.760 82 E CB 2.558 32.329 29.700 0.118 0.000 1.206 82 E HN 0.192 nan 8.360 nan 0.000 0.419 83 P HA 0.174 nan 4.420 nan 0.000 0.272 83 P C -1.440 176.106 177.300 0.410 0.000 1.230 83 P CA -0.117 63.237 63.100 0.423 0.000 0.788 83 P CB 0.252 32.252 31.700 0.499 0.000 0.949 84 F N 0.945 120.989 119.950 0.156 0.000 2.588 84 F HA 0.326 4.853 4.527 0.000 0.000 0.318 84 F C -0.660 174.954 175.800 -0.311 0.000 1.155 84 F CA -0.830 57.142 58.000 -0.046 0.000 0.967 84 F CB 1.927 40.893 39.000 -0.057 0.000 1.236 84 F HN 0.118 nan 8.300 nan 0.000 0.455 85 Q N 4.939 124.101 119.800 -1.064 0.000 2.288 85 Q HA 0.430 4.770 4.340 0.000 0.000 0.254 85 Q C -1.204 174.304 176.000 -0.820 0.000 0.932 85 Q CA -0.207 54.824 55.803 -1.286 0.000 0.902 85 Q CB 0.742 28.766 28.738 -1.190 0.000 1.203 85 Q HN 0.510 nan 8.270 nan 0.000 0.415 86 I N 8.524 128.791 120.570 -0.504 0.000 2.291 86 I HA 0.142 4.312 4.170 0.000 0.000 0.292 86 I C -1.640 174.318 176.117 -0.265 0.000 1.064 86 I CA -2.075 59.070 61.300 -0.260 0.000 1.269 86 I CB 0.858 38.783 38.000 -0.126 0.000 1.418 86 I HN 0.726 nan 8.210 nan 0.000 0.485 87 P HA -0.004 nan 4.420 nan 0.000 0.220 87 P C 0.456 177.660 177.300 -0.159 0.000 1.154 87 P CA 0.577 63.540 63.100 -0.229 0.000 0.830 87 P CB 0.669 32.203 31.700 -0.276 0.000 0.803 88 S N -1.410 114.203 115.700 -0.145 0.000 2.726 88 S HA 0.639 5.109 4.470 0.000 0.000 0.308 88 S C 1.039 175.588 174.600 -0.085 0.000 1.115 88 S CA -0.170 57.975 58.200 -0.091 0.000 0.965 88 S CB 1.054 64.198 63.200 -0.093 0.000 1.145 88 S HN 0.034 nan 8.310 nan 0.000 0.532 89 G N 0.233 109.002 108.800 -0.052 0.000 3.371 89 G HA2 0.174 4.134 3.960 0.000 0.000 0.248 89 G HA3 0.174 4.134 3.960 0.000 0.000 0.248 89 G C 1.050 175.803 174.900 -0.246 0.000 1.161 89 G CA 0.278 45.242 45.100 -0.227 0.000 0.796 89 G HN 0.948 nan 8.290 nan 0.000 0.539 90 S N -0.163 115.480 115.700 -0.096 0.000 2.474 90 S HA 0.028 4.498 4.470 0.000 0.000 0.235 90 S C 1.776 176.338 174.600 -0.063 0.000 0.997 90 S CA 0.592 58.765 58.200 -0.045 0.000 0.949 90 S CB -0.122 63.098 63.200 0.034 0.000 0.766 90 S HN 0.138 nan 8.310 nan 0.000 0.517 91 M N 0.782 120.324 119.600 -0.096 0.000 2.404 91 M HA 0.446 4.926 4.480 0.000 0.000 0.271 91 M C -0.033 176.191 176.300 -0.126 0.000 1.128 91 M CA -0.013 55.242 55.300 -0.075 0.000 0.982 91 M CB -0.576 32.002 32.600 -0.036 0.000 1.445 91 M HN 0.386 nan 8.290 nan 0.000 0.495 92 M N 2.275 121.729 119.600 -0.243 0.000 2.250 92 M HA 0.035 4.515 4.480 0.000 0.000 0.325 92 M C -1.126 175.052 176.300 -0.203 0.000 1.084 92 M CA -0.467 54.625 55.300 -0.346 0.000 1.161 92 M CB 0.309 32.514 32.600 -0.658 0.000 1.481 92 M HN -0.146 nan 8.290 nan 0.000 0.449 93 P HA 0.059 nan 4.420 nan 0.000 0.255 93 P C 0.628 177.853 177.300 -0.125 0.000 1.248 93 P CA 0.635 63.623 63.100 -0.187 0.000 0.807 93 P CB 0.015 31.721 31.700 0.009 0.000 1.150 94 T N 0.307 114.817 114.554 -0.074 0.000 2.708 94 T HA -0.046 4.304 4.350 0.000 0.000 0.266 94 T C 0.733 175.452 174.700 0.032 0.000 1.037 94 T CA 1.093 63.184 62.100 -0.014 0.000 1.146 94 T CB -0.253 68.639 68.868 0.039 0.000 0.865 94 T HN 0.007 nan 8.240 nan 0.000 0.435 95 L N 0.629 121.842 121.223 -0.017 0.000 2.386 95 L HA 0.572 4.912 4.340 0.000 0.000 0.271 95 L C -0.695 176.128 176.870 -0.078 0.000 0.993 95 L CA -0.619 54.220 54.840 -0.002 0.000 0.819 95 L CB 1.794 43.856 42.059 0.004 0.000 1.294 95 L HN 0.138 nan 8.230 nan 0.000 0.414 96 L N 2.983 124.175 121.223 -0.051 0.000 2.319 96 L HA 0.581 4.921 4.340 0.000 0.000 0.267 96 L C -0.140 176.685 176.870 -0.076 0.000 1.011 96 L CA -1.031 53.747 54.840 -0.103 0.000 0.818 96 L CB 1.968 43.995 42.059 -0.053 0.000 1.316 96 L HN 0.373 nan 8.230 nan 0.000 0.432 97 I N 1.485 122.000 120.570 -0.093 0.000 2.668 97 I HA 0.074 4.244 4.170 0.000 0.000 0.285 97 I C 1.205 177.296 176.117 -0.043 0.000 1.168 97 I CA 1.304 62.558 61.300 -0.076 0.000 1.424 97 I CB 0.344 38.308 38.000 -0.059 0.000 1.377 97 I HN 0.986 nan 8.210 nan 0.000 0.560 98 G N 4.025 112.792 108.800 -0.055 0.000 2.238 98 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 98 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 98 G C 0.010 174.938 174.900 0.046 0.000 0.996 98 G CA -0.541 44.561 45.100 0.003 0.000 0.632 98 G HN 0.557 nan 8.290 nan 0.000 0.503 99 D N 0.138 120.544 120.400 0.010 0.000 2.382 99 D HA 0.528 5.168 4.640 0.000 0.000 0.245 99 D C -0.478 175.828 176.300 0.010 0.000 1.120 99 D CA 0.391 54.431 54.000 0.065 0.000 0.890 99 D CB 0.614 41.448 40.800 0.057 0.000 1.201 99 D HN 0.075 nan 8.370 nan 0.000 0.433 100 F N 2.165 122.153 119.950 0.063 0.000 2.403 100 F HA 0.345 4.872 4.527 0.000 0.000 0.355 100 F C 0.423 176.329 175.800 0.176 0.000 1.119 100 F CA -0.841 57.214 58.000 0.091 0.000 1.007 100 F CB 0.724 39.762 39.000 0.065 0.000 1.194 100 F HN 0.176 nan 8.300 nan 0.000 0.443 101 I N 1.797 122.543 120.570 0.293 0.000 2.982 101 I HA 0.606 4.776 4.170 0.000 0.000 0.312 101 I C -1.400 174.886 176.117 0.281 0.000 1.041 101 I CA -1.045 60.413 61.300 0.264 0.000 1.053 101 I CB 2.008 40.107 38.000 0.164 0.000 1.248 101 I HN 0.355 nan 8.210 nan 0.000 0.471 102 L N 3.518 124.835 121.223 0.157 0.000 2.307 102 L HA 0.588 4.928 4.340 0.000 0.000 0.282 102 L C -0.830 176.069 176.870 0.048 0.000 1.051 102 L CA -0.779 54.112 54.840 0.085 0.000 0.804 102 L CB 1.824 43.836 42.059 -0.077 0.000 1.197 102 L HN 0.446 nan 8.230 nan 0.000 0.431 103 V N 3.467 123.397 119.914 0.026 0.000 2.540 103 V HA 0.301 4.421 4.120 0.000 0.000 0.302 103 V C -0.305 175.629 176.094 -0.266 0.000 1.035 103 V CA -0.711 61.511 62.300 -0.130 0.000 0.873 103 V CB 1.913 33.627 31.823 -0.182 0.000 0.992 103 V HN 0.686 nan 8.190 nan 0.000 0.428 104 E N 4.554 124.483 120.200 -0.452 0.000 2.134 104 E HA 0.319 4.669 4.350 0.000 0.000 0.278 104 E C -0.549 175.671 176.600 -0.634 0.000 0.959 104 E CA -0.813 55.123 56.400 -0.774 0.000 0.783 104 E CB 0.813 30.044 29.700 -0.781 0.000 1.095 104 E HN 0.459 nan 8.360 nan 0.000 0.399 105 K N 3.672 123.784 120.400 -0.481 0.000 2.355 105 K HA 0.026 4.346 4.320 0.000 0.000 0.270 105 K C 0.670 177.118 176.600 -0.254 0.000 1.003 105 K CA 0.116 56.200 56.287 -0.339 0.000 0.957 105 K CB 0.299 32.716 32.500 -0.138 0.000 0.939 105 K HN 0.524 nan 8.250 nan 0.000 0.482 106 F N 0.843 120.771 119.950 -0.036 0.000 2.206 106 F HA -0.031 4.496 4.527 0.000 0.000 0.298 106 F C 1.469 177.353 175.800 0.139 0.000 1.090 106 F CA 0.506 58.511 58.000 0.009 0.000 1.323 106 F CB -0.337 38.612 39.000 -0.085 0.000 1.028 106 F HN 0.505 nan 8.300 nan 0.000 0.492 107 A N 0.609 123.568 122.820 0.231 0.000 2.395 107 A HA 0.399 4.719 4.320 0.000 0.000 0.286 107 A C -0.875 176.800 177.584 0.152 0.000 1.193 107 A CA -0.216 51.899 52.037 0.131 0.000 0.852 107 A CB -1.408 17.616 19.000 0.040 0.000 1.118 107 A HN 0.367 nan 8.150 nan 0.000 0.524 108 Y N 0.601 120.896 120.300 -0.008 0.000 2.562 108 Y HA 0.784 5.334 4.550 0.000 0.000 0.343 108 Y C 0.380 176.183 175.900 -0.160 0.000 1.025 108 Y CA -1.463 56.559 58.100 -0.130 0.000 1.082 108 Y CB 0.723 39.003 38.460 -0.299 0.000 1.264 108 Y HN 0.622 nan 8.280 nan 0.000 0.478 109 G N 0.264 108.978 108.800 -0.144 0.000 2.395 109 G HA2 0.541 4.501 3.960 0.000 0.000 0.283 109 G HA3 0.541 4.501 3.960 0.000 0.000 0.283 109 G C -1.191 173.628 174.900 -0.134 0.000 1.178 109 G CA -0.184 44.816 45.100 -0.167 0.000 0.837 109 G HN 1.408 nan 8.290 nan 0.000 0.518 110 I N 0.395 120.881 120.570 -0.139 0.000 2.502 110 I HA 0.846 5.017 4.170 0.000 0.000 0.276 110 I C 0.580 176.668 176.117 -0.048 0.000 1.057 110 I CA -1.114 60.145 61.300 -0.068 0.000 1.163 110 I CB 0.225 38.178 38.000 -0.078 0.000 1.288 110 I HN 0.897 nan 8.210 nan 0.000 0.479 111 K N 3.163 123.543 120.400 -0.032 0.000 2.262 111 K HA 0.610 4.930 4.320 0.000 0.000 0.288 111 K C 0.254 176.848 176.600 -0.011 0.000 1.090 111 K CA 0.321 56.594 56.287 -0.023 0.000 0.918 111 K CB -0.996 nan 32.500 nan 0.000 1.139 111 K HN 1.700 nan 8.250 nan 0.000 0.462 112 D N 3.557 123.950 120.400 -0.011 0.000 2.192 112 D HA 0.208 4.848 4.640 0.000 0.000 0.238 112 D C -0.453 175.847 176.300 -0.000 0.000 1.348 112 D CA 0.556 54.554 54.000 -0.004 0.000 0.938 112 D CB -0.088 nan 40.800 nan 0.000 1.256 112 D HN 0.442 nan 8.370 nan 0.000 0.529 113 P HA 0.131 nan 4.420 nan 0.000 0.204 113 P C 2.322 179.623 177.300 0.002 0.000 1.144 113 P CA 1.860 64.962 63.100 0.004 0.000 0.901 113 P CB -0.579 31.125 31.700 0.006 0.000 0.746 114 I N 0.023 120.594 120.570 0.002 0.000 2.113 114 I HA -0.136 4.034 4.170 0.000 0.000 0.242 114 I C 2.141 178.258 176.117 -0.001 0.000 1.057 114 I CA 2.422 63.723 61.300 0.001 0.000 1.314 114 I CB -2.266 nan 38.000 nan 0.000 1.022 114 I HN 0.202 nan 8.210 nan 0.000 0.408 115 Y N -1.179 119.120 120.300 -0.002 0.000 2.432 115 Y HA 0.674 5.224 4.550 0.000 0.000 0.322 115 Y C 1.279 177.176 175.900 -0.005 0.000 1.246 115 Y CA 0.104 58.202 58.100 -0.004 0.000 1.268 115 Y CB 0.316 nan 38.460 nan 0.000 1.276 115 Y HN 1.035 nan 8.280 nan 0.000 0.499 116 Q N 0.758 120.555 119.800 -0.006 0.000 2.222 116 Q HA 0.473 4.813 4.340 0.000 0.000 0.206 116 Q C 0.862 176.855 176.000 -0.011 0.000 0.877 116 Q CA 0.367 56.166 55.803 -0.007 0.000 0.958 116 Q CB -1.345 nan 28.738 nan 0.000 1.075 116 Q HN 1.456 nan 8.270 nan 0.000 0.483 117 K N -0.373 120.019 120.400 -0.013 0.000 2.229 117 K HA 0.606 4.926 4.320 0.000 0.000 0.250 117 K C 0.673 177.258 176.600 -0.026 0.000 1.016 117 K CA 0.640 56.916 56.287 -0.019 0.000 0.866 117 K CB -0.557 nan 32.500 nan 0.000 1.028 117 K HN 1.073 nan 8.250 nan 0.000 0.514 118 T N 0.228 114.762 114.554 -0.034 0.000 3.150 118 T HA 0.624 4.974 4.350 0.000 0.000 0.383 118 T C 0.220 174.880 174.700 -0.065 0.000 1.313 118 T CA 0.052 62.123 62.100 -0.047 0.000 1.235 118 T CB -0.849 nan 68.868 nan 0.000 1.088 118 T HN 1.649 nan 8.240 nan 0.000 0.556 119 L N 1.570 122.749 121.223 -0.075 0.000 2.485 119 L HA 0.806 5.146 4.340 0.000 0.000 0.275 119 L C 0.943 177.721 176.870 -0.154 0.000 1.207 119 L CA -0.220 54.563 54.840 -0.095 0.000 0.855 119 L CB -0.850 nan 42.059 nan 0.000 1.114 119 L HN 1.146 nan 8.230 nan 0.000 0.485 120 I N 1.651 122.130 120.570 -0.151 0.000 2.307 120 I HA 0.751 4.921 4.170 0.000 0.000 0.287 120 I C 0.317 176.282 176.117 -0.253 0.000 1.054 120 I CA -0.196 60.986 61.300 -0.197 0.000 1.218 120 I CB -0.315 37.612 38.000 -0.121 0.000 1.398 120 I HN 1.322 nan 8.210 nan 0.000 0.475 121 E N 2.936 122.845 120.200 -0.484 0.000 2.191 121 E HA 0.779 5.130 4.350 0.000 0.000 0.274 121 E C -0.111 176.212 176.600 -0.461 0.000 0.948 121 E CA -0.489 55.609 56.400 -0.504 0.000 0.802 121 E CB 1.243 30.538 29.700 -0.675 0.000 1.137 121 E HN 0.827 nan 8.360 nan 0.000 0.397 122 T N 1.174 115.664 114.554 -0.107 0.000 2.807 122 T HA 0.655 5.005 4.350 0.000 0.000 0.279 122 T C 0.496 175.258 174.700 0.102 0.000 0.993 122 T CA 0.004 62.113 62.100 0.015 0.000 0.970 122 T CB 1.447 70.263 68.868 -0.086 0.000 0.950 122 T HN 0.785 nan 8.240 nan 0.000 0.441 123 G N 1.336 110.284 108.800 0.247 0.000 2.547 123 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 123 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 123 G C -1.161 173.568 174.900 -0.285 0.000 1.211 123 G CA -0.400 44.834 45.100 0.222 0.000 0.950 123 G HN 0.732 nan 8.290 nan 0.000 0.504 124 H N -0.336 118.688 119.070 -0.076 0.000 2.717 124 H HA 0.442 4.998 4.556 0.000 0.000 0.366 124 H C -2.150 172.990 175.328 -0.314 0.000 1.132 124 H CA -1.289 54.555 56.048 -0.339 0.000 1.180 124 H CB 1.801 31.496 29.762 -0.112 0.000 1.678 124 H HN 0.347 nan 8.280 nan 0.000 0.537 125 P HA 0.092 nan 4.420 nan 0.000 0.268 125 P C -0.621 176.684 177.300 0.009 0.000 1.205 125 P CA -0.213 62.785 63.100 -0.170 0.000 0.771 125 P CB 1.416 32.892 31.700 -0.374 0.000 0.858 126 K N 1.743 122.176 120.400 0.056 0.000 2.090 126 K HA 0.315 4.635 4.320 0.000 0.000 0.249 126 K C 0.626 177.265 176.600 0.065 0.000 0.995 126 K CA -0.871 55.454 56.287 0.063 0.000 0.914 126 K CB 1.071 33.602 32.500 0.052 0.000 1.057 126 K HN 0.386 nan 8.250 nan 0.000 0.462 127 R N 0.051 120.591 120.500 0.067 0.000 2.489 127 R HA 0.016 4.356 4.340 0.000 0.000 0.287 127 R C 0.603 176.933 176.300 0.051 0.000 1.053 127 R CA 1.477 57.618 56.100 0.069 0.000 1.036 127 R CB -0.071 30.266 30.300 0.062 0.000 0.966 127 R HN 0.903 nan 8.270 nan 0.000 0.432 128 G N 2.839 111.664 108.800 0.041 0.000 2.217 128 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 128 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 128 G C -0.329 174.560 174.900 -0.017 0.000 0.990 128 G CA 0.119 45.224 45.100 0.009 0.000 0.627 128 G HN 0.663 nan 8.290 nan 0.000 0.522 129 D N 0.555 120.961 120.400 0.011 0.000 2.414 129 D HA 0.365 5.005 4.640 0.000 0.000 0.242 129 D C 1.052 177.352 176.300 0.000 0.000 1.129 129 D CA 0.185 54.194 54.000 0.015 0.000 0.885 129 D CB 0.711 41.545 40.800 0.056 0.000 1.198 129 D HN 0.349 nan 8.370 nan 0.000 0.437 130 I N 2.051 122.617 120.570 -0.008 0.000 2.337 130 I HA 0.114 4.284 4.170 0.000 0.000 0.291 130 I C -0.140 175.983 176.117 0.009 0.000 1.046 130 I CA -0.472 60.824 61.300 -0.007 0.000 1.324 130 I CB 0.875 38.865 38.000 -0.018 0.000 1.409 130 I HN -0.129 nan 8.210 nan 0.000 0.494 131 V N 7.357 127.308 119.914 0.060 0.000 2.604 131 V HA 0.362 4.482 4.120 0.000 0.000 0.305 131 V C 0.022 176.199 176.094 0.139 0.000 1.043 131 V CA -0.772 61.588 62.300 0.100 0.000 0.888 131 V CB 2.275 34.196 31.823 0.163 0.000 0.995 131 V HN 0.346 nan 8.190 nan 0.000 0.429 132 V N 5.911 125.798 119.914 -0.045 0.000 2.465 132 V HA 0.634 4.754 4.120 0.000 0.000 0.279 132 V C -0.327 175.772 176.094 0.008 0.000 1.045 132 V CA -0.167 61.990 62.300 -0.239 0.000 0.938 132 V CB 0.845 32.286 31.823 -0.638 0.000 0.986 132 V HN 0.817 nan 8.190 nan 0.000 0.467 133 F N 1.938 121.846 119.950 -0.070 0.000 2.711 133 F HA 0.724 5.251 4.527 0.000 0.000 0.313 133 F C -0.760 175.061 175.800 0.035 0.000 1.141 133 F CA -1.698 56.301 58.000 -0.002 0.000 0.941 133 F CB 1.560 40.579 39.000 0.032 0.000 1.349 133 F HN 0.189 nan 8.300 nan 0.000 0.464 134 K N 1.445 121.956 120.400 0.184 0.000 2.248 134 K HA 0.206 4.526 4.320 0.000 0.000 0.281 134 K C -1.339 175.352 176.600 0.151 0.000 1.054 134 K CA -0.773 55.570 56.287 0.092 0.000 0.903 134 K CB 0.790 33.337 32.500 0.078 0.000 1.077 134 K HN 0.630 nan 8.250 nan 0.000 0.474 135 Y N 5.452 125.643 120.300 -0.182 0.000 2.815 135 Y HA -0.039 4.511 4.550 0.000 0.000 0.346 135 Y C -1.841 173.885 175.900 -0.289 0.000 1.267 135 Y CA -1.829 56.009 58.100 -0.437 0.000 1.604 135 Y CB 0.291 38.387 38.460 -0.606 0.000 1.218 135 Y HN 0.595 nan 8.280 nan 0.000 0.527 136 P HA -0.236 nan 4.420 nan 0.000 0.216 136 P C 1.016 178.011 177.300 -0.510 0.000 1.157 136 P CA 2.529 65.389 63.100 -0.400 0.000 0.880 136 P CB 0.265 31.781 31.700 -0.308 0.000 0.791 137 E N -1.438 118.202 120.200 -0.933 0.000 2.153 137 E HA -0.123 4.227 4.350 0.000 0.000 0.194 137 E C 0.608 176.970 176.600 -0.397 0.000 0.988 137 E CA 0.834 56.841 56.400 -0.655 0.000 0.811 137 E CB -0.171 29.068 29.700 -0.768 0.000 0.746 137 E HN 0.220 nan 8.360 nan 0.000 0.466 138 D N -0.787 119.382 120.400 -0.385 0.000 2.472 138 D HA 0.063 4.703 4.640 0.000 0.000 0.248 138 D C -2.206 174.114 176.300 0.034 0.000 1.271 138 D CA -1.808 52.172 54.000 -0.033 0.000 0.888 138 D CB 1.073 41.968 40.800 0.158 0.000 1.337 138 D HN -0.148 nan 8.370 nan 0.000 0.526 139 P HA -0.088 nan 4.420 nan 0.000 0.236 139 P C 0.811 178.137 177.300 0.043 0.000 1.172 139 P CA 0.299 63.408 63.100 0.014 0.000 0.759 139 P CB 0.532 32.227 31.700 -0.008 0.000 0.843 140 K N -0.932 119.497 120.400 0.049 0.000 2.439 140 K HA 0.070 4.390 4.320 0.000 0.000 0.197 140 K C 0.819 177.451 176.600 0.054 0.000 1.041 140 K CA 0.688 57.002 56.287 0.043 0.000 0.970 140 K CB -0.146 32.374 32.500 0.034 0.000 0.773 140 K HN 0.167 nan 8.250 nan 0.000 0.479 141 L N 0.908 122.186 121.223 0.092 0.000 2.346 141 L HA 0.362 4.702 4.340 0.000 0.000 0.274 141 L C -0.626 176.321 176.870 0.127 0.000 1.007 141 L CA -0.637 54.258 54.840 0.092 0.000 0.818 141 L CB 1.663 43.790 42.059 0.113 0.000 1.284 141 L HN -0.062 nan 8.230 nan 0.000 0.424 142 D N 1.631 122.080 120.400 0.081 0.000 2.193 142 D HA 0.434 5.074 4.640 0.000 0.000 0.244 142 D C -0.700 175.595 176.300 -0.008 0.000 1.064 142 D CA 0.054 54.090 54.000 0.059 0.000 0.845 142 D CB 1.639 42.547 40.800 0.179 0.000 1.148 142 D HN 0.188 nan 8.370 nan 0.000 0.464 143 Y N 0.684 120.640 120.300 -0.575 0.000 2.602 143 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 143 Y C 0.091 175.612 175.900 -0.632 0.000 1.114 143 Y CA -1.089 56.644 58.100 -0.611 0.000 1.182 143 Y CB 1.705 39.673 38.460 -0.819 0.000 1.305 143 Y HN 0.218 nan 8.280 nan 0.000 0.502 144 I N 2.195 122.708 120.570 -0.095 0.000 2.512 144 I HA 0.428 4.598 4.170 0.000 0.000 0.287 144 I C -1.489 174.746 176.117 0.195 0.000 1.069 144 I CA -0.486 60.823 61.300 0.016 0.000 1.056 144 I CB 0.821 38.820 38.000 -0.001 0.000 1.229 144 I HN 0.505 nan 8.210 nan 0.000 0.429 145 K N 5.726 126.319 120.400 0.321 0.000 2.318 145 K HA 0.509 4.829 4.320 0.000 0.000 0.265 145 K C -1.274 175.397 176.600 0.119 0.000 1.055 145 K CA -0.958 55.475 56.287 0.243 0.000 0.896 145 K CB 1.742 34.447 32.500 0.343 0.000 1.479 145 K HN 0.561 nan 8.250 nan 0.000 0.449 146 R N 0.368 120.887 120.500 0.031 0.000 2.393 146 R HA 0.508 4.848 4.340 0.000 0.000 0.310 146 R C -0.807 175.485 176.300 -0.014 0.000 0.968 146 R CA -0.372 55.710 56.100 -0.030 0.000 0.867 146 R CB 1.303 31.523 30.300 -0.134 0.000 1.124 146 R HN 0.696 nan 8.270 nan 0.000 0.450 147 A N 4.381 127.201 122.820 -0.001 0.000 2.457 147 A HA 0.192 4.512 4.320 0.000 0.000 0.298 147 A C 0.581 178.207 177.584 0.070 0.000 1.288 147 A CA -0.436 51.620 52.037 0.032 0.000 0.956 147 A CB 0.604 19.614 19.000 0.016 0.000 1.135 147 A HN 0.663 nan 8.150 nan 0.000 0.535 148 V N 2.703 122.677 119.914 0.100 0.000 3.125 148 V HA 0.169 4.289 4.120 0.000 0.000 0.249 148 V C 1.431 177.609 176.094 0.140 0.000 1.113 148 V CA 1.473 63.846 62.300 0.122 0.000 1.106 148 V CB 0.255 32.165 31.823 0.145 0.000 0.768 148 V HN 0.885 nan 8.190 nan 0.000 0.468 149 G N 0.224 109.142 108.800 0.196 0.000 2.530 149 G HA2 0.666 4.626 3.960 0.000 0.000 0.316 149 G HA3 0.666 4.626 3.960 0.000 0.000 0.316 149 G C -1.090 173.891 174.900 0.136 0.000 1.298 149 G CA -0.378 44.810 45.100 0.147 0.000 0.948 149 G HN 0.150 nan 8.290 nan 0.000 0.486 150 L N 2.186 123.434 121.223 0.041 0.000 2.358 150 L HA 0.449 4.789 4.340 0.000 0.000 0.268 150 L C -2.141 174.610 176.870 -0.198 0.000 1.032 150 L CA -2.365 52.437 54.840 -0.065 0.000 0.805 150 L CB 2.319 44.383 42.059 0.009 0.000 1.253 150 L HN 0.250 nan 8.230 nan 0.000 0.452 151 P HA -0.017 nan 4.420 nan 0.000 0.261 151 P C 0.685 177.877 177.300 -0.179 0.000 1.173 151 P CA 1.202 64.120 63.100 -0.304 0.000 0.760 151 P CB 0.517 32.028 31.700 -0.314 0.000 0.783 152 G N 2.237 110.940 108.800 -0.161 0.000 2.284 152 G HA2 -0.223 3.737 3.960 0.000 0.000 0.247 152 G HA3 -0.223 3.737 3.960 0.000 0.000 0.247 152 G C 0.061 174.916 174.900 -0.075 0.000 1.012 152 G CA -0.157 44.879 45.100 -0.107 0.000 0.618 152 G HN 0.511 nan 8.290 nan 0.000 0.521 153 D N 1.117 121.475 120.400 -0.071 0.000 2.455 153 D HA 0.373 5.013 4.640 0.000 0.000 0.241 153 D C 0.575 176.858 176.300 -0.028 0.000 1.138 153 D CA 0.491 54.467 54.000 -0.040 0.000 0.877 153 D CB 0.992 41.775 40.800 -0.028 0.000 1.187 153 D HN 0.502 nan 8.370 nan 0.000 0.451 154 K N 1.917 122.307 120.400 -0.016 0.000 2.253 154 K HA 0.368 4.688 4.320 0.000 0.000 0.277 154 K C -1.305 175.291 176.600 -0.006 0.000 1.053 154 K CA -0.623 55.663 56.287 -0.002 0.000 0.892 154 K CB 0.650 33.146 32.500 -0.005 0.000 1.102 154 K HN 0.094 nan 8.250 nan 0.000 0.469 155 V N 3.949 123.856 119.914 -0.011 0.000 2.398 155 V HA 0.333 4.453 4.120 0.000 0.000 0.286 155 V C -0.373 175.768 176.094 0.079 0.000 1.026 155 V CA -0.612 61.658 62.300 -0.051 0.000 0.868 155 V CB 1.671 33.260 31.823 -0.391 0.000 0.982 155 V HN 0.824 nan 8.190 nan 0.000 0.443 156 T N 4.654 119.267 114.554 0.098 0.000 2.848 156 T HA 0.510 4.860 4.350 0.000 0.000 0.285 156 T C -1.454 173.402 174.700 0.260 0.000 0.995 156 T CA -0.357 61.819 62.100 0.127 0.000 0.970 156 T CB 1.240 70.129 68.868 0.035 0.000 0.976 156 T HN 0.516 nan 8.240 nan 0.000 0.441 157 Y N 2.782 123.189 120.300 0.177 0.000 2.341 157 Y HA 0.440 4.991 4.550 0.000 0.000 0.338 157 Y C -0.602 175.386 175.900 0.146 0.000 0.965 157 Y CA -1.452 56.770 58.100 0.202 0.000 1.108 157 Y CB 1.133 39.791 38.460 0.330 0.000 1.180 157 Y HN 0.494 nan 8.280 nan 0.000 0.458 158 D N 8.513 128.709 120.400 -0.340 0.000 2.347 158 D HA 0.229 4.869 4.640 0.000 0.000 0.235 158 D C -1.924 174.033 176.300 -0.571 0.000 1.149 158 D CA -2.370 51.443 54.000 -0.312 0.000 0.850 158 D CB 1.937 42.601 40.800 -0.226 0.000 1.061 158 D HN 0.368 nan 8.370 nan 0.000 0.487 159 P HA -0.094 nan 4.420 nan 0.000 0.229 159 P C 1.333 178.560 177.300 -0.122 0.000 1.160 159 P CA 0.278 63.284 63.100 -0.156 0.000 0.777 159 P CB 0.737 32.470 31.700 0.056 0.000 0.814 160 V N 1.399 121.233 119.914 -0.133 0.000 2.273 160 V HA -0.134 3.986 4.120 0.000 0.000 0.242 160 V C 2.866 178.890 176.094 -0.117 0.000 1.035 160 V CA 2.495 64.739 62.300 -0.093 0.000 1.013 160 V CB -1.508 30.268 31.823 -0.078 0.000 0.652 160 V HN 0.274 nan 8.190 nan 0.000 0.452 161 S N -1.011 114.589 115.700 -0.167 0.000 2.496 161 S HA -0.040 4.430 4.470 0.000 0.000 0.224 161 S C 0.931 175.380 174.600 -0.251 0.000 0.996 161 S CA 0.315 58.403 58.200 -0.187 0.000 0.927 161 S CB -0.375 62.711 63.200 -0.191 0.000 0.774 161 S HN 0.589 nan 8.310 nan 0.000 0.524 162 K N 0.994 121.196 120.400 -0.331 0.000 3.150 162 K HA -0.147 4.173 4.320 0.000 0.000 0.267 162 K C -0.819 175.591 176.600 -0.317 0.000 1.028 162 K CA 0.787 56.868 56.287 -0.343 0.000 0.753 162 K CB -1.657 30.813 32.500 -0.050 0.000 1.288 162 K HN 0.674 nan 8.250 nan 0.000 0.473 163 E N 0.108 120.053 120.200 -0.426 0.000 2.312 163 E HA 0.508 4.858 4.350 0.000 0.000 0.267 163 E C -0.463 176.173 176.600 0.060 0.000 0.894 163 E CA -0.957 55.264 56.400 -0.298 0.000 0.773 163 E CB 1.791 31.206 29.700 -0.476 0.000 1.241 163 E HN 0.074 nan 8.360 nan 0.000 0.432 164 L N 0.969 122.416 121.223 0.373 0.000 2.334 164 L HA 0.504 4.844 4.340 0.000 0.000 0.275 164 L C -0.260 176.758 176.870 0.247 0.000 1.036 164 L CA -0.366 54.690 54.840 0.360 0.000 0.807 164 L CB 1.960 44.245 42.059 0.376 0.000 1.231 164 L HN 0.449 nan 8.230 nan 0.000 0.438 165 T N 3.483 118.138 114.554 0.169 0.000 2.841 165 T HA 0.607 4.957 4.350 0.000 0.000 0.285 165 T C -0.529 174.217 174.700 0.077 0.000 0.991 165 T CA -0.261 61.903 62.100 0.107 0.000 0.966 165 T CB 1.005 69.915 68.868 0.071 0.000 0.962 165 T HN 0.255 nan 8.240 nan 0.000 0.438 166 I N 3.490 124.095 120.570 0.058 0.000 2.439 166 I HA 0.346 4.516 4.170 0.000 0.000 0.285 166 I C -0.284 175.844 176.117 0.019 0.000 1.021 166 I CA -0.712 60.608 61.300 0.033 0.000 1.091 166 I CB 1.961 39.984 38.000 0.038 0.000 1.242 166 I HN 0.420 nan 8.210 nan 0.000 0.439 167 Q N 7.528 127.333 119.800 0.008 0.000 2.425 167 Q HA 0.383 4.723 4.340 0.000 0.000 0.254 167 Q C -2.501 173.494 176.000 -0.008 0.000 1.032 167 Q CA -1.854 53.950 55.803 0.001 0.000 0.798 167 Q CB 1.778 30.515 28.738 -0.002 0.000 1.210 167 Q HN 0.289 nan 8.270 nan 0.000 0.491 168 P HA -0.012 nan 4.420 nan 0.000 0.269 168 P C 0.376 177.663 177.300 -0.023 0.000 1.215 168 P CA 0.379 63.469 63.100 -0.016 0.000 0.780 168 P CB 0.574 32.267 31.700 -0.012 0.000 0.898 169 G N 1.466 110.247 108.800 -0.033 0.000 2.371 169 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 169 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 169 G C 0.373 175.254 174.900 -0.032 0.000 1.014 169 G CA -0.008 45.070 45.100 -0.036 0.000 1.097 169 G HN 0.693 nan 8.290 nan 0.000 0.512 170 C N 1.170 120.450 119.300 -0.034 0.000 2.741 170 C HA 0.508 4.968 4.460 0.000 0.000 0.267 170 C C 2.392 177.362 174.990 -0.033 0.000 1.549 170 C CA 0.441 59.442 59.018 -0.028 0.000 1.772 170 C CB -1.239 26.489 27.740 -0.021 0.000 2.962 170 C HN 1.050 nan 8.230 nan 0.000 0.514 171 S N 0.719 116.393 115.700 -0.044 0.000 2.462 171 S HA -0.094 4.376 4.470 0.000 0.000 0.243 171 S C 0.846 175.423 174.600 -0.038 0.000 1.003 171 S CA 1.338 59.507 58.200 -0.052 0.000 0.970 171 S CB -0.389 62.774 63.200 -0.063 0.000 0.762 171 S HN 0.827 nan 8.310 nan 0.000 0.510 179 A N 1.135 123.957 122.820 0.003 0.000 2.591 179 A HA 0.414 4.734 4.320 0.000 0.000 0.244 179 A C 0.734 178.325 177.584 0.010 0.000 1.031 179 A CA 0.355 52.397 52.037 0.009 0.000 0.767 179 A CB -0.200 18.807 19.000 0.011 0.000 0.942 179 A HN 1.532 nan 8.150 nan 0.000 0.514 180 L N 5.462 126.693 121.223 0.014 0.000 2.326 180 L HA 0.431 4.771 4.340 0.000 0.000 0.278 180 L C -1.735 175.144 176.870 0.015 0.000 1.092 180 L CA -2.157 52.691 54.840 0.013 0.000 0.810 180 L CB 1.448 43.516 42.059 0.016 0.000 1.153 180 L HN 0.536 nan 8.230 nan 0.000 0.439 181 P HA 0.049 nan 4.420 nan 0.000 0.269 181 P C -0.886 176.407 177.300 -0.012 0.000 1.263 181 P CA -0.051 63.051 63.100 0.003 0.000 0.813 181 P CB 0.591 32.291 31.700 -0.001 0.000 0.868 182 V N 1.753 121.662 119.914 -0.009 0.000 2.350 182 V HA 0.653 4.773 4.120 0.000 0.000 0.285 182 V C 0.049 176.082 176.094 -0.102 0.000 1.014 182 V CA -0.508 61.752 62.300 -0.067 0.000 0.831 182 V CB 1.072 32.894 31.823 -0.001 0.000 1.000 182 V HN 0.582 nan 8.190 nan 0.000 0.433 183 T N 2.151 116.579 114.554 -0.211 0.000 2.912 183 T HA 0.790 5.140 4.350 0.000 0.000 0.288 183 T C -1.083 173.400 174.700 -0.363 0.000 1.030 183 T CA -0.588 61.422 62.100 -0.150 0.000 1.020 183 T CB 1.783 70.616 68.868 -0.058 0.000 1.056 183 T HN 0.586 nan 8.240 nan 0.000 0.480 184 Y N 0.902 121.202 120.300 -0.001 0.000 2.409 184 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 184 Y C 1.037 176.934 175.900 -0.005 0.000 0.973 184 Y CA -0.872 57.224 58.100 -0.007 0.000 1.064 184 Y CB 2.165 40.626 38.460 0.002 0.000 1.207 184 Y HN 1.031 nan 8.280 nan 0.000 0.452 185 S N 1.789 117.560 115.700 0.118 0.000 2.661 185 S HA 0.321 4.791 4.470 0.000 0.000 0.265 185 S C -0.128 174.524 174.600 0.087 0.000 1.225 185 S CA -0.981 57.263 58.200 0.074 0.000 0.986 185 S CB 0.462 63.686 63.200 0.039 0.000 1.008 185 S HN 0.633 nan 8.310 nan 0.000 0.565 186 N N 0.461 119.196 118.700 0.058 0.000 2.518 186 N HA 0.180 4.920 4.740 0.000 0.000 0.266 186 N C -0.565 174.975 175.510 0.049 0.000 1.196 186 N CA -0.208 52.871 53.050 0.049 0.000 0.947 186 N CB 0.733 39.241 38.487 0.036 0.000 1.098 186 N HN 0.485 nan 8.380 nan 0.000 0.450 187 V N 1.762 121.702 119.914 0.044 0.000 2.540 187 V HA -0.021 4.099 4.120 0.000 0.000 0.297 187 V C 0.787 176.906 176.094 0.042 0.000 1.024 187 V CA 0.510 62.836 62.300 0.045 0.000 1.105 187 V CB 0.041 31.885 31.823 0.035 0.000 0.938 187 V HN 0.667 nan 8.190 nan 0.000 0.482 188 E N 6.901 127.129 120.200 0.048 0.000 2.343 188 E HA 0.528 4.878 4.350 0.000 0.000 0.270 188 E C -2.895 173.736 176.600 0.052 0.000 0.895 188 E CA -2.524 53.902 56.400 0.043 0.000 0.767 188 E CB 2.821 32.544 29.700 0.039 0.000 1.248 188 E HN 0.375 nan 8.360 nan 0.000 0.440 189 P HA 0.048 nan 4.420 nan 0.000 0.271 189 P C -0.810 176.524 177.300 0.057 0.000 1.216 189 P CA -0.046 63.087 63.100 0.054 0.000 0.771 189 P CB 1.116 32.841 31.700 0.042 0.000 0.864 190 S N 1.357 117.107 115.700 0.084 0.000 2.713 190 S HA 0.252 4.722 4.470 0.000 0.000 0.277 190 S C 0.633 175.248 174.600 0.026 0.000 1.168 190 S CA -0.403 57.856 58.200 0.099 0.000 0.994 190 S CB 0.560 63.883 63.200 0.206 0.000 1.054 190 S HN 0.326 nan 8.310 nan 0.000 0.555 191 D N -0.280 120.062 120.400 -0.096 0.000 2.349 191 D HA 0.215 4.855 4.640 0.000 0.000 0.224 191 D C -0.548 175.410 176.300 -0.571 0.000 1.029 191 D CA 0.585 54.350 54.000 -0.392 0.000 0.879 191 D CB -0.146 40.279 40.800 -0.625 0.000 0.906 191 D HN 0.406 nan 8.370 nan 0.000 0.528 192 F N 0.002 119.999 119.950 0.079 0.000 2.538 192 F HA 0.438 4.965 4.527 0.000 0.000 0.325 192 F C 0.259 176.159 175.800 0.167 0.000 1.066 192 F CA -1.112 56.965 58.000 0.128 0.000 0.946 192 F CB 1.744 40.809 39.000 0.108 0.000 1.199 192 F HN -0.432 nan 8.300 nan 0.000 0.473 193 V N 1.553 121.716 119.914 0.414 0.000 2.588 193 V HA 0.376 4.496 4.120 0.000 0.000 0.304 193 V C -0.794 175.545 176.094 0.408 0.000 1.042 193 V CA -0.839 61.658 62.300 0.328 0.000 0.877 193 V CB 1.771 33.719 31.823 0.207 0.000 0.996 193 V HN 0.775 nan 8.190 nan 0.000 0.425 194 Q N 2.891 122.898 119.800 0.344 0.000 2.290 194 Q HA 0.615 4.955 4.340 0.000 0.000 0.259 194 Q C -0.144 175.939 176.000 0.139 0.000 0.941 194 Q CA -0.438 55.505 55.803 0.233 0.000 0.912 194 Q CB 1.684 30.581 28.738 0.266 0.000 1.244 194 Q HN 0.940 nan 8.270 nan 0.000 0.441 195 T N 0.443 115.027 114.554 0.051 0.000 2.948 195 T HA 0.776 5.127 4.350 0.000 0.000 0.285 195 T C -0.530 174.119 174.700 -0.085 0.000 1.019 195 T CA -0.723 61.281 62.100 -0.160 0.000 1.013 195 T CB 0.781 69.601 68.868 -0.080 0.000 1.117 195 T HN 0.468 nan 8.240 nan 0.000 0.533 196 F N -1.020 118.935 119.950 0.008 0.000 2.588 196 F HA 0.658 5.185 4.527 0.000 0.000 0.314 196 F C 0.069 175.868 175.800 -0.002 0.000 1.134 196 F CA -1.363 56.631 58.000 -0.010 0.000 0.961 196 F CB 0.661 39.656 39.000 -0.009 0.000 1.239 196 F HN 0.813 nan 8.300 nan 0.000 0.448 197 S N 1.960 117.753 115.700 0.155 0.000 2.580 197 S HA 0.464 4.934 4.470 0.000 0.000 0.266 197 S C 0.171 174.867 174.600 0.160 0.000 1.354 197 S CA -0.800 57.458 58.200 0.097 0.000 1.008 197 S CB 0.900 64.137 63.200 0.062 0.000 0.898 197 S HN 0.844 nan 8.310 nan 0.000 0.555 198 R N -0.003 120.560 120.500 0.105 0.000 2.734 198 R HA 0.234 4.574 4.340 0.000 0.000 0.395 198 R C -0.212 176.125 176.300 0.062 0.000 1.096 198 R CA -0.337 55.828 56.100 0.109 0.000 1.071 198 R CB 0.422 30.797 30.300 0.124 0.000 1.348 198 R HN 0.671 nan 8.270 nan 0.000 0.600 199 R N 1.494 122.023 120.500 0.049 0.000 2.502 199 R HA -0.055 4.285 4.340 0.000 0.000 0.292 199 R C 0.271 176.588 176.300 0.028 0.000 0.998 199 R CA 0.737 56.856 56.100 0.032 0.000 1.056 199 R CB 0.086 30.401 30.300 0.026 0.000 0.939 199 R HN 0.385 nan 8.270 nan 0.000 0.411 200 N N 2.386 121.099 118.700 0.022 0.000 2.863 200 N HA -0.223 4.517 4.740 0.000 0.000 0.245 200 N C 0.542 176.064 175.510 0.020 0.000 1.001 200 N CA 1.218 54.279 53.050 0.018 0.000 0.901 200 N CB -0.718 37.778 38.487 0.015 0.000 1.124 200 N HN 1.005 nan 8.380 nan 0.000 0.582 201 G N -1.555 107.262 108.800 0.029 0.000 2.175 201 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 201 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 201 G C 0.511 175.429 174.900 0.030 0.000 0.982 201 G CA 0.918 46.037 45.100 0.032 0.000 0.641 201 G HN 0.754 nan 8.290 nan 0.000 0.527 202 G N -0.590 108.226 108.800 0.026 0.000 2.508 202 G HA2 0.611 4.571 3.960 0.000 0.000 0.278 202 G HA3 0.611 4.571 3.960 0.000 0.000 0.278 202 G C -0.410 174.504 174.900 0.024 0.000 1.389 202 G CA 0.052 45.159 45.100 0.012 0.000 1.050 202 G HN 0.421 nan 8.290 nan 0.000 0.522 203 E N -1.612 118.583 120.200 -0.010 0.000 2.314 203 E HA 0.648 4.998 4.350 0.000 0.000 0.272 203 E C -0.588 176.018 176.600 0.011 0.000 0.884 203 E CA -0.430 55.966 56.400 -0.007 0.000 0.753 203 E CB 2.238 31.789 29.700 -0.248 0.000 1.213 203 E HN 0.737 nan 8.360 nan 0.000 0.432 204 A N 1.560 124.431 122.820 0.085 0.000 2.459 204 A HA 0.565 4.885 4.320 0.000 0.000 0.296 204 A C -0.418 177.230 177.584 0.105 0.000 1.039 204 A CA -0.792 51.281 52.037 0.060 0.000 0.698 204 A CB 1.581 20.607 19.000 0.043 0.000 1.261 204 A HN 0.457 nan 8.150 nan 0.000 0.405 205 T N 1.135 115.725 114.554 0.060 0.000 2.905 205 T HA 0.279 4.629 4.350 0.000 0.000 0.299 205 T C 1.115 175.804 174.700 -0.018 0.000 1.024 205 T CA 1.052 63.167 62.100 0.025 0.000 1.151 205 T CB -0.024 68.805 68.868 -0.065 0.000 0.987 205 T HN 1.615 nan 8.240 nan 0.000 0.535 206 S N 2.596 118.275 115.700 -0.034 0.000 2.749 206 S HA 0.598 5.068 4.470 0.000 0.000 0.246 206 S C 0.710 175.260 174.600 -0.082 0.000 1.023 206 S CA 0.005 58.187 58.200 -0.030 0.000 1.012 206 S CB 0.078 63.295 63.200 0.027 0.000 0.942 206 S HN 1.493 nan 8.310 nan 0.000 0.531 207 G N 0.593 109.218 108.800 -0.292 0.000 2.355 207 G HA2 0.272 4.232 3.960 0.000 0.000 0.619 207 G HA3 0.272 4.232 3.960 0.000 0.000 0.619 207 G C -1.442 173.057 174.900 -0.668 0.000 1.337 207 G CA -1.148 43.664 45.100 -0.480 0.000 0.993 207 G HN 0.209 nan 8.290 nan 0.000 0.599 208 F N -0.587 119.135 119.950 -0.380 0.000 2.532 208 F HA 0.882 5.409 4.527 0.000 0.000 0.321 208 F C -0.054 175.475 175.800 -0.450 0.000 1.089 208 F CA -0.761 57.125 58.000 -0.190 0.000 0.926 208 F CB 2.182 41.104 39.000 -0.130 0.000 1.168 208 F HN 0.405 nan 8.300 nan 0.000 0.459 209 F N 0.172 120.335 119.950 0.356 0.000 2.591 209 F HA 0.324 4.851 4.527 0.000 0.000 0.309 209 F C -0.255 175.705 175.800 0.267 0.000 1.098 209 F CA -1.076 57.078 58.000 0.256 0.000 0.937 209 F CB 1.943 41.015 39.000 0.120 0.000 1.250 209 F HN 0.378 nan 8.300 nan 0.000 0.447 210 E N 2.261 122.664 120.200 0.338 0.000 2.223 210 E HA 0.553 4.903 4.350 0.000 0.000 0.282 210 E C -1.511 175.105 176.600 0.028 0.000 1.046 210 E CA -0.250 56.149 56.400 -0.003 0.000 0.857 210 E CB 0.895 30.538 29.700 -0.095 0.000 1.055 210 E HN 0.448 nan 8.360 nan 0.000 0.409 211 V N 6.448 126.342 119.914 -0.035 0.000 2.638 211 V HA 0.323 4.443 4.120 0.000 0.000 0.306 211 V C -2.255 173.810 176.094 -0.048 0.000 1.052 211 V CA -2.117 60.177 62.300 -0.011 0.000 0.885 211 V CB 1.703 33.541 31.823 0.025 0.000 0.999 211 V HN 0.780 nan 8.190 nan 0.000 0.424 212 P HA 0.082 nan 4.420 nan 0.000 0.264 212 P C 0.614 177.896 177.300 -0.029 0.000 1.183 212 P CA 0.157 63.235 63.100 -0.038 0.000 0.763 212 P CB 0.471 32.156 31.700 -0.025 0.000 0.807 213 K N 2.250 122.632 120.400 -0.029 0.000 2.442 213 K HA -0.147 4.173 4.320 0.000 0.000 0.199 213 K C 1.147 177.744 176.600 -0.005 0.000 1.044 213 K CA 1.124 57.402 56.287 -0.014 0.000 0.941 213 K CB -0.296 32.197 32.500 -0.012 0.000 0.759 213 K HN 0.538 nan 8.250 nan 0.000 0.472 214 N N 0.556 119.251 118.700 -0.008 0.000 2.235 214 N HA 0.002 4.742 4.740 0.000 0.000 0.209 214 N C -0.426 175.081 175.510 -0.006 0.000 1.122 214 N CA 0.094 53.141 53.050 -0.004 0.000 0.845 214 N CB 0.394 38.878 38.487 -0.005 0.000 1.004 214 N HN 0.149 nan 8.380 nan 0.000 0.499 215 E N -0.394 119.801 120.200 -0.008 0.000 2.378 215 E HA 0.510 4.860 4.350 0.000 0.000 0.265 215 E C -0.600 175.995 176.600 -0.009 0.000 0.932 215 E CA -0.874 55.518 56.400 -0.012 0.000 0.795 215 E CB 1.895 31.584 29.700 -0.019 0.000 1.296 215 E HN 0.314 nan 8.360 nan 0.000 0.438 216 T N -1.625 112.918 114.554 -0.019 0.000 2.812 216 T HA 0.612 4.962 4.350 0.000 0.000 0.294 216 T C -0.842 173.827 174.700 -0.051 0.000 1.159 216 T CA -1.046 61.042 62.100 -0.020 0.000 1.008 216 T CB 1.762 70.623 68.868 -0.011 0.000 1.289 216 T HN 0.239 nan 8.240 nan 0.000 0.514 217 K N 0.324 120.685 120.400 -0.066 0.000 2.464 217 K HA 0.506 4.826 4.320 0.000 0.000 0.253 217 K C -1.036 175.489 176.600 -0.125 0.000 0.933 217 K CA -0.778 55.435 56.287 -0.124 0.000 0.801 217 K CB 2.589 34.984 32.500 -0.176 0.000 1.271 217 K HN 0.680 nan 8.250 nan 0.000 0.430 218 E N 1.727 121.844 120.200 -0.138 0.000 2.383 218 E HA 0.055 4.405 4.350 0.000 0.000 0.264 218 E C -0.391 176.074 176.600 -0.225 0.000 1.050 218 E CA 0.595 56.919 56.400 -0.127 0.000 0.896 218 E CB 0.292 29.933 29.700 -0.099 0.000 0.982 218 E HN 0.492 nan 8.360 nan 0.000 0.424 219 N N 1.393 119.953 118.700 -0.233 0.000 2.727 219 N HA -0.173 4.567 4.740 0.000 0.000 0.249 219 N C -0.729 174.074 175.510 -1.179 0.000 1.048 219 N CA 1.384 54.088 53.050 -0.577 0.000 0.714 219 N CB -1.174 37.015 38.487 -0.496 0.000 0.959 219 N HN 0.495 nan 8.380 nan 0.000 0.544 220 G N -0.635 107.848 108.800 -0.528 0.000 2.660 220 G HA2 0.708 4.668 3.960 0.000 0.000 0.294 220 G HA3 0.708 4.668 3.960 0.000 0.000 0.294 220 G C -1.186 173.767 174.900 0.088 0.000 1.369 220 G CA -0.624 44.302 45.100 -0.290 0.000 0.912 220 G HN 0.178 nan 8.290 nan 0.000 0.479 221 I N 0.115 120.818 120.570 0.222 0.000 2.466 221 I HA 0.672 4.842 4.170 0.000 0.000 0.289 221 I C 0.006 176.239 176.117 0.194 0.000 1.026 221 I CA -1.348 60.091 61.300 0.231 0.000 1.078 221 I CB 1.933 40.105 38.000 0.286 0.000 1.249 221 I HN 0.478 nan 8.210 nan 0.000 0.429 222 R N 7.087 127.677 120.500 0.151 0.000 2.449 222 R HA 0.395 4.735 4.340 0.000 0.000 0.296 222 R C -1.460 174.937 176.300 0.162 0.000 1.047 222 R CA 0.205 56.392 56.100 0.145 0.000 1.018 222 R CB 0.054 30.415 30.300 0.101 0.000 0.962 222 R HN 0.722 nan 8.270 nan 0.000 0.428 223 L N 3.353 124.694 121.223 0.196 0.000 2.375 223 L HA 0.328 4.669 4.340 0.000 0.000 0.271 223 L C 0.253 177.213 176.870 0.150 0.000 1.107 223 L CA -0.531 54.421 54.840 0.188 0.000 0.806 223 L CB 1.650 43.846 42.059 0.228 0.000 1.146 223 L HN 0.721 nan 8.230 nan 0.000 0.447 224 S N 1.309 117.083 115.700 0.124 0.000 2.646 224 S HA 0.378 4.848 4.470 0.000 0.000 0.276 224 S C -0.415 174.247 174.600 0.103 0.000 1.222 224 S CA -0.627 57.633 58.200 0.101 0.000 1.014 224 S CB 1.752 65.001 63.200 0.081 0.000 0.991 224 S HN 0.579 nan 8.310 nan 0.000 0.533 225 E N 0.814 121.067 120.200 0.090 0.000 2.317 225 E HA 0.635 4.985 4.350 0.000 0.000 0.270 225 E C -0.905 175.739 176.600 0.074 0.000 0.885 225 E CA -0.864 55.588 56.400 0.087 0.000 0.760 225 E CB 1.302 31.057 29.700 0.090 0.000 1.227 225 E HN 0.747 nan 8.360 nan 0.000 0.434 226 R N 1.640 122.185 120.500 0.074 0.000 2.728 226 R HA 0.444 4.784 4.340 0.000 0.000 0.274 226 R C -1.481 174.848 176.300 0.048 0.000 1.030 226 R CA -1.070 55.075 56.100 0.075 0.000 0.876 226 R CB 1.057 31.423 30.300 0.110 0.000 1.259 226 R HN 0.267 nan 8.270 nan 0.000 0.468 227 K N 0.811 121.225 120.400 0.024 0.000 2.182 227 K HA 0.225 4.545 4.320 0.000 0.000 0.262 227 K C -1.055 175.458 176.600 -0.145 0.000 0.957 227 K CA -0.644 55.599 56.287 -0.073 0.000 0.842 227 K CB 1.984 34.448 32.500 -0.061 0.000 1.099 227 K HN 0.528 nan 8.250 nan 0.000 0.438 228 E N 2.027 122.008 120.200 -0.364 0.000 2.145 228 E HA 0.178 4.528 4.350 0.000 0.000 0.270 228 E C -1.223 175.114 176.600 -0.440 0.000 0.906 228 E CA -0.533 55.541 56.400 -0.543 0.000 0.761 228 E CB 1.351 30.770 29.700 -0.468 0.000 1.116 228 E HN 0.357 nan 8.360 nan 0.000 0.408 229 T N 5.781 120.110 114.554 -0.375 0.000 2.801 229 T HA 0.293 4.643 4.350 0.000 0.000 0.306 229 T C -0.013 174.602 174.700 -0.142 0.000 1.020 229 T CA -0.453 61.536 62.100 -0.184 0.000 0.948 229 T CB 0.126 68.914 68.868 -0.134 0.000 0.962 229 T HN 0.421 nan 8.240 nan 0.000 0.465 230 L N 4.206 125.409 121.223 -0.034 0.000 2.358 230 L HA 0.409 4.749 4.340 0.000 0.000 0.274 230 L C 1.523 178.401 176.870 0.013 0.000 1.136 230 L CA -0.172 54.673 54.840 0.009 0.000 0.970 230 L CB -0.467 41.640 42.059 0.079 0.000 1.314 230 L HN 0.987 nan 8.230 nan 0.000 0.427 231 G N 2.789 111.586 108.800 -0.006 0.000 3.274 231 G HA2 -0.457 3.503 3.960 0.000 0.000 0.313 231 G HA3 -0.457 3.503 3.960 0.000 0.000 0.313 231 G C 0.645 175.546 174.900 0.001 0.000 1.295 231 G CA 0.798 45.899 45.100 0.002 0.000 1.004 231 G HN 0.640 nan 8.290 nan 0.000 0.614 232 D N -0.254 120.153 120.400 0.012 0.000 2.407 232 D HA 0.385 5.025 4.640 0.000 0.000 0.208 232 D C 0.680 176.993 176.300 0.021 0.000 1.083 232 D CA 0.841 54.848 54.000 0.013 0.000 0.844 232 D CB 0.733 41.541 40.800 0.014 0.000 0.967 232 D HN 0.688 nan 8.370 nan 0.000 0.506 233 V N 0.868 120.803 119.914 0.035 0.000 2.394 233 V HA 0.519 4.639 4.120 0.000 0.000 0.282 233 V C -0.625 175.514 176.094 0.075 0.000 1.031 233 V CA -0.102 62.234 62.300 0.060 0.000 0.881 233 V CB 1.449 33.319 31.823 0.078 0.000 0.982 233 V HN 0.065 nan 8.190 nan 0.000 0.451 234 T N 7.028 121.621 114.554 0.064 0.000 2.797 234 T HA 0.721 5.071 4.350 0.000 0.000 0.279 234 T C -0.855 173.898 174.700 0.089 0.000 0.991 234 T CA -0.164 61.949 62.100 0.021 0.000 0.979 234 T CB 0.939 69.798 68.868 -0.014 0.000 0.943 234 T HN 1.091 nan 8.240 nan 0.000 0.444 235 H N 0.136 119.209 119.070 0.004 0.000 2.960 235 H HA 0.755 5.311 4.556 0.000 0.000 0.323 235 H C -0.917 174.425 175.328 0.025 0.000 1.326 235 H CA -1.345 54.716 56.048 0.022 0.000 1.124 235 H CB 1.075 30.854 29.762 0.028 0.000 1.853 235 H HN 0.368 nan 8.280 nan 0.000 0.536 236 R N 0.407 120.936 120.500 0.049 0.000 2.573 236 R HA 0.633 4.973 4.340 0.000 0.000 0.272 236 R C -0.380 175.991 176.300 0.119 0.000 1.009 236 R CA -0.719 55.388 56.100 0.012 0.000 1.059 236 R CB 1.375 31.698 30.300 0.038 0.000 1.112 236 R HN 0.715 nan 8.270 nan 0.000 0.517 237 I N -1.679 118.938 120.570 0.078 0.000 2.865 237 I HA 0.511 4.681 4.170 0.000 0.000 0.302 237 I C -1.182 174.991 176.117 0.094 0.000 1.140 237 I CA -1.199 60.178 61.300 0.128 0.000 1.021 237 I CB 1.897 40.003 38.000 0.178 0.000 1.233 237 I HN 0.316 nan 8.210 nan 0.000 0.427 238 L N 2.929 124.197 121.223 0.075 0.000 2.334 238 L HA 0.747 5.087 4.340 0.000 0.000 0.273 238 L C -0.208 176.719 176.870 0.096 0.000 1.013 238 L CA -0.565 54.317 54.840 0.071 0.000 0.816 238 L CB 2.278 44.344 42.059 0.012 0.000 1.278 238 L HN 0.856 nan 8.230 nan 0.000 0.431 239 T N -1.321 113.298 114.554 0.109 0.000 2.900 239 T HA 0.586 4.936 4.350 0.000 0.000 0.295 239 T C -0.627 174.150 174.700 0.129 0.000 1.044 239 T CA -0.717 61.455 62.100 0.119 0.000 0.995 239 T CB 1.983 70.913 68.868 0.103 0.000 1.072 239 T HN 0.143 nan 8.240 nan 0.000 0.473 240 V N 4.396 124.392 119.914 0.137 0.000 2.320 240 V HA 0.281 4.401 4.120 0.000 0.000 0.265 240 V C -1.525 174.635 176.094 0.110 0.000 1.048 240 V CA -1.781 60.605 62.300 0.142 0.000 0.865 240 V CB 0.785 32.701 31.823 0.155 0.000 1.043 240 V HN 0.776 nan 8.190 nan 0.000 0.474 241 P HA -0.168 nan 4.420 nan 0.000 0.219 241 P C 1.294 178.630 177.300 0.060 0.000 1.144 241 P CA 1.352 64.496 63.100 0.073 0.000 0.806 241 P CB 0.096 31.840 31.700 0.073 0.000 0.771 242 I N -6.133 114.475 120.570 0.063 0.000 3.883 242 I HA 0.434 4.604 4.170 0.000 0.000 0.326 242 I C 0.652 176.787 176.117 0.030 0.000 1.283 242 I CA -0.444 60.879 61.300 0.038 0.000 1.161 242 I CB -0.024 37.992 38.000 0.026 0.000 1.012 242 I HN -0.247 nan 8.210 nan 0.000 0.421 243 A N 1.248 124.099 122.820 0.053 0.000 2.322 243 A HA 0.789 5.109 4.320 0.000 0.000 0.327 243 A C -0.636 176.992 177.584 0.073 0.000 1.134 243 A CA -0.489 51.584 52.037 0.060 0.000 0.831 243 A CB 1.510 20.560 19.000 0.083 0.000 1.288 243 A HN 0.455 nan 8.150 nan 0.000 0.472 244 Q N 0.568 120.417 119.800 0.082 0.000 2.327 244 Q HA 0.320 4.660 4.340 0.000 0.000 0.265 244 Q C -1.772 174.301 176.000 0.123 0.000 0.993 244 Q CA -0.699 55.159 55.803 0.092 0.000 0.885 244 Q CB 1.513 30.279 28.738 0.047 0.000 1.379 244 Q HN 0.760 nan 8.270 nan 0.000 0.408 245 D N 2.630 123.146 120.400 0.193 0.000 2.449 245 D HA -0.006 4.634 4.640 0.000 0.000 0.236 245 D C -0.488 175.859 176.300 0.078 0.000 1.149 245 D CA 0.681 54.826 54.000 0.242 0.000 0.878 245 D CB 0.708 41.764 40.800 0.426 0.000 1.198 245 D HN 0.380 nan 8.370 nan 0.000 0.446 246 Q N 1.303 121.143 119.800 0.068 0.000 2.503 246 Q HA 0.163 4.503 4.340 0.000 0.000 0.227 246 Q C 0.986 176.843 176.000 -0.238 0.000 1.109 246 Q CA -0.439 55.342 55.803 -0.037 0.000 0.922 246 Q CB 1.286 30.044 28.738 0.034 0.000 1.249 246 Q HN 0.256 nan 8.270 nan 0.000 0.530 247 V N 2.212 121.860 119.914 -0.445 0.000 2.363 247 V HA -0.310 3.810 4.120 0.000 0.000 0.254 247 V C 1.938 177.759 176.094 -0.456 0.000 1.074 247 V CA 2.476 64.288 62.300 -0.814 0.000 1.069 247 V CB -0.502 31.056 31.823 -0.441 0.000 0.659 247 V HN 0.999 nan 8.190 nan 0.000 0.455 248 G N -1.457 107.226 108.800 -0.196 0.000 2.535 248 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 248 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 248 G C 1.277 176.194 174.900 0.027 0.000 1.122 248 G CA 0.486 45.546 45.100 -0.066 0.000 0.769 248 G HN 0.418 nan 8.290 nan 0.000 0.549 249 M N -0.266 119.379 119.600 0.074 0.000 2.441 249 M HA 0.297 4.777 4.480 0.000 0.000 0.244 249 M C 0.087 176.659 176.300 0.452 0.000 1.122 249 M CA -0.501 54.958 55.300 0.266 0.000 1.041 249 M CB -0.343 32.468 32.600 0.352 0.000 1.438 249 M HN 0.046 nan 8.290 nan 0.000 0.484 250 Y N 0.385 120.786 120.300 0.168 0.000 2.385 250 Y HA -0.039 4.511 4.550 0.000 0.000 0.346 250 Y C 0.421 176.437 175.900 0.193 0.000 1.270 250 Y CA -1.142 57.023 58.100 0.108 0.000 1.472 250 Y CB -0.406 38.135 38.460 0.135 0.000 1.354 250 Y HN 0.117 nan 8.280 nan 0.000 0.611 251 Y N 2.613 123.087 120.300 0.290 0.000 2.402 251 Y HA 0.211 4.761 4.550 0.000 0.000 0.333 251 Y C -0.110 175.991 175.900 0.336 0.000 1.076 251 Y CA -0.744 57.493 58.100 0.229 0.000 1.299 251 Y CB 0.285 38.787 38.460 0.069 0.000 1.197 251 Y HN 0.557 nan 8.280 nan 0.000 0.517 252 Q N 6.219 125.723 119.800 -0.493 0.000 2.325 252 Q HA 0.218 4.558 4.340 0.000 0.000 0.262 252 Q C -1.054 174.488 176.000 -0.763 0.000 0.968 252 Q CA -0.811 54.712 55.803 -0.468 0.000 0.877 252 Q CB 1.040 29.657 28.738 -0.201 0.000 1.253 252 Q HN 0.855 nan 8.270 nan 0.000 0.448 253 Q N 5.062 124.537 119.800 -0.542 0.000 2.288 253 Q HA 0.295 4.635 4.340 0.000 0.000 0.258 253 Q C -2.227 173.728 176.000 -0.076 0.000 0.957 253 Q CA -1.851 53.832 55.803 -0.201 0.000 0.919 253 Q CB 0.806 29.655 28.738 0.184 0.000 1.185 253 Q HN 0.382 nan 8.270 nan 0.000 0.408 254 P HA -0.070 nan 4.420 nan 0.000 0.258 254 P C 0.117 177.420 177.300 0.006 0.000 1.172 254 P CA 1.578 64.687 63.100 0.014 0.000 0.762 254 P CB 0.301 32.037 31.700 0.061 0.000 0.764 255 G N 1.501 110.290 108.800 -0.019 0.000 2.157 255 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 255 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 255 G C -0.012 174.861 174.900 -0.044 0.000 0.979 255 G CA -0.351 44.735 45.100 -0.023 0.000 0.650 255 G HN 0.513 nan 8.290 nan 0.000 0.529 256 Q N -0.018 119.739 119.800 -0.072 0.000 2.348 256 Q HA 0.500 4.840 4.340 0.000 0.000 0.271 256 Q C 0.228 176.134 176.000 -0.157 0.000 1.067 256 Q CA -0.697 55.037 55.803 -0.116 0.000 0.839 256 Q CB 1.288 29.940 28.738 -0.142 0.000 1.354 256 Q HN 0.412 nan 8.270 nan 0.000 0.447 257 Q N 0.731 120.430 119.800 -0.168 0.000 2.443 257 Q HA 0.269 4.609 4.340 0.000 0.000 0.232 257 Q C 0.059 175.905 176.000 -0.256 0.000 1.026 257 Q CA -0.150 55.550 55.803 -0.171 0.000 0.924 257 Q CB 0.605 29.255 28.738 -0.147 0.000 1.256 257 Q HN 0.509 nan 8.270 nan 0.000 0.519 258 L N 0.588 121.684 121.223 -0.212 0.000 2.456 258 L HA 0.094 4.434 4.340 0.000 0.000 0.272 258 L C 0.941 177.636 176.870 -0.291 0.000 1.189 258 L CA 0.762 55.464 54.840 -0.230 0.000 0.846 258 L CB 0.257 42.233 42.059 -0.138 0.000 1.111 258 L HN 0.956 nan 8.230 nan 0.000 0.475 259 A N 1.792 124.349 122.820 -0.438 0.000 3.250 259 A HA -0.152 4.168 4.320 0.000 0.000 0.256 259 A C 0.454 177.492 177.584 -0.910 0.000 1.231 259 A CA 1.035 52.773 52.037 -0.500 0.000 1.193 259 A CB -2.100 16.905 19.000 0.008 0.000 1.149 259 A HN 0.653 nan 8.150 nan 0.000 0.930 260 T N 0.441 114.316 114.554 -1.131 0.000 2.886 260 T HA 0.613 4.963 4.350 0.000 0.000 0.292 260 T C -0.739 173.534 174.700 -0.711 0.000 1.012 260 T CA -0.291 61.419 62.100 -0.650 0.000 0.982 260 T CB 1.331 70.015 68.868 -0.307 0.000 1.018 260 T HN 0.588 nan 8.240 nan 0.000 0.451 261 W N 2.246 123.505 121.300 -0.068 0.000 3.127 261 W HA 0.555 5.215 4.660 0.000 0.000 0.330 261 W C -1.469 175.071 176.519 0.036 0.000 1.187 261 W CA -0.939 56.434 57.345 0.047 0.000 1.198 261 W CB 1.514 31.021 29.460 0.079 0.000 1.408 261 W HN 0.344 nan 8.180 nan 0.000 0.529 262 I N 1.968 122.733 120.570 0.326 0.000 2.355 262 I HA 0.174 4.344 4.170 0.000 0.000 0.288 262 I C 0.241 176.355 176.117 -0.006 0.000 0.999 262 I CA -0.800 60.566 61.300 0.111 0.000 1.163 262 I CB 1.203 39.225 38.000 0.037 0.000 1.316 262 I HN -0.036 nan 8.210 nan 0.000 0.454 263 V N 9.668 129.536 119.914 -0.076 0.000 2.485 263 V HA 0.144 4.264 4.120 0.000 0.000 0.287 263 V C -1.938 173.892 176.094 -0.441 0.000 1.022 263 V CA -1.172 60.927 62.300 -0.335 0.000 1.067 263 V CB -0.025 31.707 31.823 -0.151 0.000 0.967 263 V HN 0.577 nan 8.190 nan 0.000 0.479 264 P HA 0.201 nan 4.420 nan 0.000 0.270 264 P C -2.587 174.521 177.300 -0.321 0.000 1.223 264 P CA -1.266 61.577 63.100 -0.429 0.000 0.785 264 P CB -0.129 31.294 31.700 -0.462 0.000 0.923 265 P HA 0.036 nan 4.420 nan 0.000 0.266 265 P C 0.752 177.942 177.300 -0.183 0.000 1.195 265 P CA 1.231 64.222 63.100 -0.181 0.000 0.768 265 P CB -0.008 31.619 31.700 -0.120 0.000 0.838 266 G N 1.254 109.939 108.800 -0.191 0.000 2.258 266 G HA2 -0.267 3.693 3.960 0.000 0.000 0.274 266 G HA3 -0.267 3.693 3.960 0.000 0.000 0.274 266 G C -0.112 174.688 174.900 -0.167 0.000 1.021 266 G CA 0.031 45.053 45.100 -0.131 0.000 0.798 266 G HN 0.599 nan 8.290 nan 0.000 0.507 267 Q N -1.985 117.574 119.800 -0.401 0.000 2.501 267 Q HA 0.727 5.067 4.340 0.000 0.000 0.288 267 Q C -1.252 174.356 176.000 -0.653 0.000 1.051 267 Q CA -0.963 54.657 55.803 -0.304 0.000 0.788 267 Q CB 1.813 30.439 28.738 -0.187 0.000 1.469 267 Q HN 0.279 nan 8.270 nan 0.000 0.416 268 Y N -0.330 119.978 120.300 0.012 0.000 2.545 268 Y HA 0.520 5.070 4.550 0.000 0.000 0.348 268 Y C -1.142 174.821 175.900 0.105 0.000 1.002 268 Y CA -0.904 57.215 58.100 0.031 0.000 1.039 268 Y CB 1.445 39.868 38.460 -0.062 0.000 1.271 268 Y HN 0.536 nan 8.280 nan 0.000 0.467 269 F N 4.137 124.138 119.950 0.085 0.000 2.385 269 F HA 0.576 5.103 4.527 0.000 0.000 0.360 269 F C -0.914 174.785 175.800 -0.168 0.000 1.122 269 F CA -0.873 57.074 58.000 -0.089 0.000 1.090 269 F CB 0.597 39.539 39.000 -0.097 0.000 1.150 269 F HN 0.263 nan 8.300 nan 0.000 0.472 270 M N 7.568 126.789 119.600 -0.631 0.000 2.336 270 M HA 0.480 4.960 4.480 0.000 0.000 0.342 270 M C -0.890 175.117 176.300 -0.488 0.000 1.128 270 M CA -0.264 54.783 55.300 -0.423 0.000 1.016 270 M CB 1.836 34.212 32.600 -0.373 0.000 1.665 270 M HN 0.616 nan 8.290 nan 0.000 0.445 271 M N 0.946 120.421 119.600 -0.210 0.000 2.433 271 M HA 0.568 5.049 4.480 0.000 0.000 0.290 271 M C 0.087 176.359 176.300 -0.047 0.000 1.173 271 M CA -0.637 54.560 55.300 -0.171 0.000 0.905 271 M CB 2.891 35.415 32.600 -0.127 0.000 1.692 271 M HN 0.821 nan 8.290 nan 0.000 0.462 272 G N 0.407 109.197 108.800 -0.017 0.000 2.425 272 G HA2 0.308 4.268 3.960 0.000 0.000 0.302 272 G HA3 0.308 4.268 3.960 0.000 0.000 0.302 272 G C -0.082 174.837 174.900 0.031 0.000 1.159 272 G CA -0.433 44.681 45.100 0.022 0.000 0.865 272 G HN 0.759 nan 8.290 nan 0.000 0.515 273 D N -0.113 120.304 120.400 0.029 0.000 2.178 273 D HA -0.107 4.533 4.640 0.000 0.000 0.202 273 D C 1.074 177.405 176.300 0.051 0.000 0.974 273 D CA 0.778 54.825 54.000 0.078 0.000 0.841 273 D CB 0.158 41.002 40.800 0.073 0.000 0.953 273 D HN 0.320 nan 8.370 nan 0.000 0.478 274 N N 1.561 120.253 118.700 -0.014 0.000 2.895 274 N HA -0.009 4.731 4.740 0.000 0.000 0.277 274 N C 0.824 176.361 175.510 0.043 0.000 1.185 274 N CA -0.073 52.953 53.050 -0.039 0.000 1.106 274 N CB 0.069 38.457 38.487 -0.165 0.000 1.422 274 N HN -0.060 nan 8.380 nan 0.000 0.521 275 R N 0.678 121.232 120.500 0.090 0.000 2.170 275 R HA -0.106 4.234 4.340 0.000 0.000 0.242 275 R C 0.030 176.424 176.300 0.158 0.000 1.145 275 R CA 1.062 57.237 56.100 0.125 0.000 0.984 275 R CB 0.136 30.547 30.300 0.185 0.000 0.869 275 R HN 0.537 nan 8.270 nan 0.000 0.455 276 D N -0.341 120.156 120.400 0.163 0.000 2.369 276 D HA 0.058 4.698 4.640 0.000 0.000 0.211 276 D C 0.053 176.459 176.300 0.175 0.000 1.077 276 D CA 0.115 54.227 54.000 0.187 0.000 0.842 276 D CB 0.300 41.207 40.800 0.179 0.000 0.947 276 D HN 0.099 nan 8.370 nan 0.000 0.509 277 N N 0.512 119.308 118.700 0.159 0.000 2.599 277 N HA 0.033 4.773 4.740 0.000 0.000 0.309 277 N C -0.987 174.599 175.510 0.126 0.000 1.743 277 N CA 0.057 53.210 53.050 0.172 0.000 0.918 277 N CB 1.401 40.051 38.487 0.270 0.000 1.339 277 N HN -0.169 nan 8.380 nan 0.000 0.493 278 S N 0.253 116.028 115.700 0.125 0.000 2.776 278 S HA 0.540 5.010 4.470 0.000 0.000 0.284 278 S C -0.844 173.854 174.600 0.163 0.000 1.160 278 S CA -0.461 57.813 58.200 0.125 0.000 1.051 278 S CB 0.713 63.965 63.200 0.086 0.000 1.037 278 S HN 0.261 nan 8.310 nan 0.000 0.485 279 A N 4.657 127.594 122.820 0.194 0.000 2.805 279 A HA 0.542 4.862 4.320 0.000 0.000 0.301 279 A C 0.146 177.971 177.584 0.402 0.000 1.557 279 A CA -0.281 51.910 52.037 0.257 0.000 1.254 279 A CB -0.664 18.483 19.000 0.246 0.000 1.114 279 A HN 0.890 nan 8.150 nan 0.000 0.553 280 D N 0.086 120.494 120.400 0.013 0.000 2.723 280 D HA 0.342 4.982 4.640 0.000 0.000 0.247 280 D C 1.070 176.349 176.300 -1.702 0.000 1.134 280 D CA -0.002 53.654 54.000 -0.572 0.000 1.099 280 D CB -0.214 40.362 40.800 -0.374 0.000 1.287 280 D HN 0.027 nan 8.370 nan 0.000 0.634 281 S N -1.188 113.331 115.700 -1.969 0.000 2.423 281 S HA -0.208 4.262 4.470 0.000 0.000 0.238 281 S C 1.720 175.282 174.600 -1.730 0.000 1.028 281 S CA 1.202 58.101 58.200 -2.168 0.000 1.000 281 S CB -0.456 61.185 63.200 -2.597 0.000 0.797 281 S HN 0.329 nan 8.310 nan 0.000 0.487 282 R N -0.737 118.892 120.500 -1.450 0.000 2.127 282 R HA -0.105 4.235 4.340 0.000 0.000 0.238 282 R C 1.504 177.243 176.300 -0.935 0.000 1.134 282 R CA 1.560 56.884 56.100 -1.293 0.000 0.975 282 R CB -0.208 29.259 30.300 -1.389 0.000 0.865 282 R HN 0.515 nan 8.270 nan 0.000 0.447 283 Y N -1.915 118.100 120.300 -0.475 0.000 2.524 283 Y HA 0.032 4.582 4.550 0.000 0.000 0.270 283 Y C 1.575 177.475 175.900 0.001 0.000 1.094 283 Y CA -0.023 58.020 58.100 -0.095 0.000 1.276 283 Y CB 0.301 38.773 38.460 0.019 0.000 1.130 283 Y HN 0.211 nan 8.280 nan 0.000 0.536 284 W N -0.506 120.789 121.300 -0.009 0.000 2.684 284 W HA 0.674 5.334 4.660 0.000 0.000 0.381 284 W C 0.348 176.590 176.519 -0.460 0.000 0.975 284 W CA -0.018 57.251 57.345 -0.127 0.000 1.789 284 W CB -0.235 29.216 29.460 -0.015 0.000 1.161 284 W HN 0.171 nan 8.180 nan 0.000 0.564 285 G N 2.364 110.757 108.800 -0.679 0.000 2.615 285 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 285 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 285 G C -0.829 173.551 174.900 -0.867 0.000 1.339 285 G CA -0.479 43.971 45.100 -1.084 0.000 0.884 285 G HN 0.133 nan 8.290 nan 0.000 0.559 286 F N -0.673 119.127 119.950 -0.251 0.000 2.370 286 F HA 0.604 5.131 4.527 0.000 0.000 0.319 286 F C 0.987 176.768 175.800 -0.033 0.000 1.129 286 F CA -0.815 57.099 58.000 -0.144 0.000 1.109 286 F CB 1.345 40.305 39.000 -0.067 0.000 1.262 286 F HN 0.277 nan 8.300 nan 0.000 0.534 287 V N 2.434 122.446 119.914 0.165 0.000 2.357 287 V HA 0.321 4.441 4.120 0.000 0.000 0.284 287 V C -2.328 173.850 176.094 0.139 0.000 1.018 287 V CA -2.092 60.252 62.300 0.073 0.000 0.841 287 V CB 1.227 32.934 31.823 -0.193 0.000 0.991 287 V HN 0.482 nan 8.190 nan 0.000 0.437 288 P HA 0.118 nan 4.420 nan 0.000 0.271 288 P C 0.853 178.232 177.300 0.132 0.000 1.216 288 P CA -0.067 63.091 63.100 0.097 0.000 0.776 288 P CB 0.921 32.653 31.700 0.053 0.000 0.881 289 E N 3.983 124.285 120.200 0.170 0.000 2.136 289 E HA -0.300 4.050 4.350 0.000 0.000 0.202 289 E C 1.724 178.359 176.600 0.059 0.000 1.019 289 E CA 2.288 58.781 56.400 0.156 0.000 0.819 289 E CB -0.742 29.055 29.700 0.162 0.000 0.739 289 E HN 0.463 nan 8.360 nan 0.000 0.458 290 A N 0.275 123.130 122.820 0.057 0.000 2.070 290 A HA -0.158 4.162 4.320 0.000 0.000 0.220 290 A C 1.788 179.407 177.584 0.059 0.000 1.159 290 A CA 1.465 53.529 52.037 0.044 0.000 0.656 290 A CB -0.553 18.467 19.000 0.033 0.000 0.800 290 A HN 0.399 nan 8.150 nan 0.000 0.453 291 N N -0.462 118.284 118.700 0.077 0.000 2.467 291 N HA 0.112 4.852 4.740 0.000 0.000 0.184 291 N C -0.267 175.339 175.510 0.160 0.000 1.106 291 N CA -0.103 53.012 53.050 0.109 0.000 0.892 291 N CB 0.043 38.604 38.487 0.124 0.000 0.969 291 N HN 0.419 nan 8.380 nan 0.000 0.454 292 L N 1.176 122.480 121.223 0.135 0.000 2.416 292 L HA 0.051 4.391 4.340 0.000 0.000 0.272 292 L C 1.322 178.317 176.870 0.208 0.000 1.161 292 L CA -0.355 54.603 54.840 0.197 0.000 0.845 292 L CB 1.244 43.367 42.059 0.108 0.000 1.119 292 L HN -0.143 nan 8.230 nan 0.000 0.464 293 V N 1.775 121.782 119.914 0.156 0.000 2.635 293 V HA 0.431 4.551 4.120 0.000 0.000 0.233 293 V C 0.830 176.832 176.094 -0.153 0.000 1.097 293 V CA 0.975 63.280 62.300 0.008 0.000 1.134 293 V CB 0.473 32.242 31.823 -0.091 0.000 0.841 293 V HN 0.941 nan 8.190 nan 0.000 0.496 294 G N -0.604 107.979 108.800 -0.362 0.000 2.606 294 G HA2 0.540 4.500 3.960 0.000 0.000 0.300 294 G HA3 0.540 4.500 3.960 0.000 0.000 0.300 294 G C -1.599 172.812 174.900 -0.814 0.000 1.360 294 G CA -0.767 43.792 45.100 -0.901 0.000 0.783 294 G HN 0.179 nan 8.290 nan 0.000 0.484 295 R N -0.097 119.888 120.500 -0.858 0.000 2.407 295 R HA 0.667 5.008 4.340 0.000 0.000 0.303 295 R C 0.130 176.267 176.300 -0.271 0.000 0.981 295 R CA -0.354 55.496 56.100 -0.416 0.000 0.905 295 R CB 1.353 31.463 30.300 -0.318 0.000 1.099 295 R HN 0.765 nan 8.270 nan 0.000 0.459 296 A N 2.602 125.329 122.820 -0.156 0.000 2.404 296 A HA 0.166 4.486 4.320 0.000 0.000 0.273 296 A C 0.942 178.484 177.584 -0.070 0.000 1.144 296 A CA -0.027 51.952 52.037 -0.097 0.000 0.806 296 A CB 0.444 19.414 19.000 -0.050 0.000 1.080 296 A HN 0.960 nan 8.150 nan 0.000 0.509 297 T N -0.732 113.790 114.554 -0.052 0.000 2.990 297 T HA 0.586 4.936 4.350 0.000 0.000 0.249 297 T C 0.483 175.162 174.700 -0.035 0.000 1.039 297 T CA 0.766 62.841 62.100 -0.041 0.000 1.036 297 T CB 0.015 68.878 68.868 -0.009 0.000 0.994 297 T HN 1.991 nan 8.240 nan 0.000 0.489 298 A N 0.323 123.133 122.820 -0.018 0.000 2.544 298 A HA 0.628 4.948 4.320 0.000 0.000 0.291 298 A C -1.852 175.765 177.584 0.055 0.000 1.055 298 A CA -0.999 51.032 52.037 -0.010 0.000 0.651 298 A CB 0.337 19.301 19.000 -0.059 0.000 1.296 298 A HN 0.328 nan 8.150 nan 0.000 0.431 299 I N 1.391 122.006 120.570 0.075 0.000 2.306 299 I HA 0.153 4.323 4.170 0.000 0.000 0.288 299 I C 0.383 176.640 176.117 0.233 0.000 1.036 299 I CA -0.164 61.227 61.300 0.151 0.000 1.221 299 I CB 1.170 39.236 38.000 0.110 0.000 1.385 299 I HN 0.885 nan 8.210 nan 0.000 0.472 300 W N 7.623 128.971 121.300 0.079 0.000 2.576 300 W HA 0.206 4.866 4.660 0.000 0.000 0.270 300 W C 0.341 176.887 176.519 0.045 0.000 1.255 300 W CA 0.452 57.830 57.345 0.054 0.000 1.314 300 W CB 0.429 29.930 29.460 0.069 0.000 1.101 300 W HN 0.260 nan 8.180 nan 0.000 0.595 301 M N -0.248 119.512 119.600 0.266 0.000 2.694 301 M HA 0.166 4.646 4.480 0.000 0.000 0.276 301 M C -1.218 175.196 176.300 0.190 0.000 1.167 301 M CA -0.175 55.195 55.300 0.116 0.000 0.849 301 M CB 1.518 34.070 32.600 -0.081 0.000 1.705 301 M HN -0.158 nan 8.290 nan 0.000 0.504 302 S N -0.151 115.627 115.700 0.130 0.000 2.543 302 S HA 0.897 5.367 4.470 0.000 0.000 0.271 302 S C -0.891 173.770 174.600 0.101 0.000 1.148 302 S CA -0.567 57.721 58.200 0.146 0.000 0.914 302 S CB 1.260 64.534 63.200 0.123 0.000 1.096 302 S HN 0.998 nan 8.310 nan 0.000 0.471 303 F N -0.618 119.397 119.950 0.108 0.000 2.523 303 F HA 0.781 5.308 4.527 0.000 0.000 0.322 303 F C 0.193 176.027 175.800 0.056 0.000 1.361 303 F CA -0.628 57.414 58.000 0.070 0.000 1.151 303 F CB -0.816 nan 39.000 nan 0.000 1.391 303 F HN 1.147 nan 8.300 nan 0.000 0.566 315 R N 2.624 123.149 120.500 0.042 0.000 2.891 315 R HA 0.287 4.628 4.340 0.000 0.000 0.248 315 R C 1.275 177.606 176.300 0.051 0.000 1.439 315 R CA -0.289 55.843 56.100 0.053 0.000 1.288 315 R CB 0.418 30.763 30.300 0.074 0.000 1.212 315 R HN 0.532 nan 8.270 nan 0.000 0.605 316 L N 0.116 121.360 121.223 0.036 0.000 2.275 316 L HA -0.145 4.195 4.340 0.000 0.000 0.215 316 L C 2.297 179.192 176.870 0.042 0.000 1.119 316 L CA 0.927 55.786 54.840 0.032 0.000 0.790 316 L CB -0.272 41.798 42.059 0.019 0.000 0.919 316 L HN 0.493 nan 8.230 nan 0.000 0.443 317 S N 0.110 115.840 115.700 0.049 0.000 2.447 317 S HA -0.097 4.373 4.470 0.000 0.000 0.233 317 S C 1.980 176.622 174.600 0.070 0.000 1.006 317 S CA 1.015 59.249 58.200 0.055 0.000 0.957 317 S CB -0.053 63.183 63.200 0.060 0.000 0.773 317 S HN 0.401 nan 8.310 nan 0.000 0.507 318 R N -0.020 120.529 120.500 0.082 0.000 2.300 318 R HA 0.304 4.644 4.340 0.000 0.000 0.199 318 R C 0.094 176.427 176.300 0.056 0.000 0.920 318 R CA -0.016 56.142 56.100 0.097 0.000 1.046 318 R CB 0.073 30.455 30.300 0.135 0.000 0.984 318 R HN 0.402 nan 8.270 nan 0.000 0.493 319 I N 1.056 121.662 120.570 0.059 0.000 2.618 319 I HA 0.053 4.223 4.170 0.000 0.000 0.284 319 I C 1.042 177.172 176.117 0.023 0.000 1.146 319 I CA 0.644 61.985 61.300 0.068 0.000 1.425 319 I CB 0.887 38.939 38.000 0.085 0.000 1.383 319 I HN 0.306 nan 8.210 nan 0.000 0.562 320 G N 4.194 113.000 108.800 0.011 0.000 2.292 320 G HA2 0.170 4.130 3.960 0.000 0.000 0.194 320 G HA3 0.170 4.130 3.960 0.000 0.000 0.194 320 G C -0.409 174.448 174.900 -0.072 0.000 1.329 320 G CA -0.327 44.752 45.100 -0.036 0.000 1.100 320 G HN 0.839 nan 8.290 nan 0.000 0.470 321 G N -0.508 108.225 108.800 -0.113 0.000 2.537 321 G HA2 0.557 4.517 3.960 0.000 0.000 0.273 321 G HA3 0.557 4.517 3.960 0.000 0.000 0.273 321 G C 0.097 174.894 174.900 -0.172 0.000 1.189 321 G CA -0.517 44.518 45.100 -0.107 0.000 0.881 321 G HN 0.654 nan 8.290 nan 0.000 0.535 322 I N 1.766 122.296 120.570 -0.066 0.000 2.352 322 I HA 0.193 4.363 4.170 0.000 0.000 0.290 322 I C 0.882 177.063 176.117 0.108 0.000 1.036 322 I CA -0.276 61.038 61.300 0.024 0.000 1.336 322 I CB -0.084 37.953 38.000 0.062 0.000 1.407 322 I HN 0.655 nan 8.210 nan 0.000 0.497 323 H N 0.000 119.097 119.070 0.046 0.000 2.539 323 H HA 0.000 4.556 4.556 0.000 0.000 0.296 323 H CA 0.000 56.080 56.048 0.054 0.000 1.023 323 H CB 0.000 29.795 29.762 0.054 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496