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 5aop_1_A DATA FIRST_RESID 81 DATA SEQUENCE LLRCRLPGGV ITTKQWQAID KFAGENTIYG SIRLTNRQTF QFHGILXXXX DATA SEQUENCE XPVHQMLHSV GLDALXXXND MNRNVLCTSN PYESQLHAEA YEWAKKISEH DATA SEQUENCE LLPXXXXXXX XXXXXXXXXX XXXXXXXXXT YLPRKFKTTV VIPPQNDIDL DATA SEQUENCE HANDMNFVAI AENGKLVGFN LLVGGGLSIE HGNKKTYART ASEFGYLPLE DATA SEQUENCE HTLAVAEAVV TTQRDWGNRT DRKNAKTKYT LERVGVETFK AEVERRAGIK DATA SEQUENCE FEPIRPYEFT GRGDRIGWVK GIDDNWHLTL FIENGRILDY PARPLKTGLL DATA SEQUENCE EIAKIHKGDF RITANQNLII AGVPESEKAK IEKIAKESGL MNAVTPQREN DATA SEQUENCE SMACVSFPTC PLAMAEAERF LPSFIDNIDN LMAKHGVSDE HIVMRVTGCP DATA SEQUENCE NGCGRAMLAE VGLVGKAPGR YNLHLGGNRI GTRIPRMYKE NITEPEILAS DATA SEQUENCE LDELIGRWAK EREAGEGFGD FTVRAGIIRP VLDPARDLWD 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.886 176.870 0.027 0.000 1.165 81 L CA 0.000 54.868 54.840 0.047 0.000 0.813 81 L CB 0.000 42.098 42.059 0.065 0.000 0.961 82 L N 4.104 125.334 121.223 0.012 0.000 2.386 82 L HA 0.704 5.044 4.340 0.000 0.000 0.271 82 L C -0.807 175.972 176.870 -0.152 0.000 0.993 82 L CA -0.130 54.696 54.840 -0.024 0.000 0.819 82 L CB 1.894 43.967 42.059 0.023 0.000 1.294 82 L HN 0.646 nan 8.230 nan 0.000 0.414 83 R N 3.677 124.066 120.500 -0.184 0.000 2.621 83 R HA 0.589 4.929 4.340 0.000 0.000 0.292 83 R C -1.526 174.585 176.300 -0.315 0.000 0.969 83 R CA -0.599 55.305 56.100 -0.327 0.000 0.887 83 R CB 1.638 31.785 30.300 -0.255 0.000 1.180 83 R HN 0.845 nan 8.270 nan 0.000 0.450 84 C N 3.155 122.136 119.300 -0.531 0.000 2.370 84 C HA 0.479 4.939 4.460 0.000 0.000 0.354 84 C C 0.263 175.099 174.990 -0.256 0.000 1.218 84 C CA -0.635 58.163 59.018 -0.368 0.000 2.154 84 C CB 0.803 28.267 27.740 -0.459 0.000 2.391 84 C HN 0.906 nan 8.230 nan 0.000 0.540 85 R N 3.484 123.919 120.500 -0.109 0.000 2.242 85 R HA 0.505 4.846 4.340 0.000 0.000 0.334 85 R C -1.206 175.085 176.300 -0.015 0.000 1.071 85 R CA -0.234 55.834 56.100 -0.054 0.000 0.922 85 R CB 0.190 30.481 30.300 -0.015 0.000 1.023 85 R HN 0.702 nan 8.270 nan 0.000 0.458 86 L N 8.142 129.361 121.223 -0.007 0.000 2.480 86 L HA 0.384 4.724 4.340 0.000 0.000 0.253 86 L C -2.319 174.609 176.870 0.097 0.000 1.324 86 L CA -2.128 52.752 54.840 0.066 0.000 0.916 86 L CB 1.584 43.691 42.059 0.080 0.000 1.160 86 L HN 0.543 nan 8.230 nan 0.000 0.503 87 P HA 0.124 nan 4.420 nan 0.000 0.262 87 P C 0.951 178.419 177.300 0.280 0.000 1.182 87 P CA 1.262 64.448 63.100 0.143 0.000 0.761 87 P CB 0.784 32.533 31.700 0.081 0.000 0.795 88 G N 3.214 112.144 108.800 0.217 0.000 2.189 88 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 88 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 88 G C 0.898 175.880 174.900 0.136 0.000 0.975 88 G CA 0.507 45.749 45.100 0.237 0.000 0.644 88 G HN 1.047 nan 8.290 nan 0.000 0.537 89 G N -2.222 106.651 108.800 0.122 0.000 2.166 89 G HA2 -0.043 3.917 3.960 0.000 0.000 0.260 89 G HA3 -0.043 3.917 3.960 0.000 0.000 0.260 89 G C 0.425 175.380 174.900 0.091 0.000 0.986 89 G CA 0.751 45.912 45.100 0.101 0.000 0.683 89 G HN 1.685 nan 8.290 nan 0.000 0.527 90 V N 1.194 121.136 119.914 0.047 0.000 2.432 90 V HA 0.641 4.761 4.120 0.000 0.000 0.271 90 V C 0.621 176.772 176.094 0.095 0.000 1.046 90 V CA 0.017 62.305 62.300 -0.021 0.000 0.945 90 V CB 1.570 33.203 31.823 -0.316 0.000 0.992 90 V HN 0.446 nan 8.190 nan 0.000 0.471 91 I N 4.650 125.297 120.570 0.128 0.000 2.619 91 I HA 0.546 4.716 4.170 0.000 0.000 0.292 91 I C 0.511 176.679 176.117 0.085 0.000 1.100 91 I CA -0.261 61.138 61.300 0.165 0.000 1.043 91 I CB 2.526 40.700 38.000 0.290 0.000 1.239 91 I HN 0.770 nan 8.210 nan 0.000 0.420 92 T N 1.452 116.030 114.554 0.041 0.000 2.828 92 T HA 0.142 4.492 4.350 0.000 0.000 0.290 92 T C 1.298 175.922 174.700 -0.126 0.000 1.019 92 T CA 0.218 62.288 62.100 -0.049 0.000 1.031 92 T CB 1.138 69.989 68.868 -0.027 0.000 1.001 92 T HN 0.778 nan 8.240 nan 0.000 0.531 93 T N -1.353 113.048 114.554 -0.254 0.000 2.915 93 T HA -0.072 4.278 4.350 0.000 0.000 0.269 93 T C 1.760 176.417 174.700 -0.071 0.000 1.071 93 T CA 1.051 62.960 62.100 -0.318 0.000 1.132 93 T CB -0.322 68.352 68.868 -0.322 0.000 0.878 93 T HN 0.716 nan 8.240 nan 0.000 0.479 94 K N 1.227 121.600 120.400 -0.045 0.000 2.031 94 K HA -0.013 4.307 4.320 0.000 0.000 0.205 94 K C 2.585 179.195 176.600 0.017 0.000 1.049 94 K CA 1.065 57.349 56.287 -0.006 0.000 0.939 94 K CB -0.198 32.294 32.500 -0.014 0.000 0.717 94 K HN 0.403 nan 8.250 nan 0.000 0.438 95 Q N -0.598 119.214 119.800 0.021 0.000 2.124 95 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 95 Q C 1.795 177.800 176.000 0.007 0.000 0.977 95 Q CA 1.393 57.208 55.803 0.020 0.000 0.850 95 Q CB -0.266 28.500 28.738 0.045 0.000 0.901 95 Q HN 0.515 nan 8.270 nan 0.000 0.429 96 W N 1.813 123.048 121.300 -0.109 0.000 2.355 96 W HA -0.223 4.437 4.660 0.000 0.000 0.309 96 W C 1.545 178.039 176.519 -0.042 0.000 1.206 96 W CA 1.657 58.952 57.345 -0.083 0.000 1.284 96 W CB -0.024 29.397 29.460 -0.066 0.000 1.145 96 W HN 0.266 nan 8.180 nan 0.000 0.502 97 Q N 0.055 119.926 119.800 0.119 0.000 2.124 97 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 97 Q C 2.479 178.457 176.000 -0.037 0.000 0.977 97 Q CA 1.889 57.727 55.803 0.057 0.000 0.850 97 Q CB -0.540 28.247 28.738 0.080 0.000 0.901 97 Q HN 0.248 nan 8.270 nan 0.000 0.429 98 A N 1.565 124.359 122.820 -0.044 0.000 1.873 98 A HA -0.171 4.149 4.320 0.000 0.000 0.215 98 A C 2.129 179.674 177.584 -0.065 0.000 1.186 98 A CA 1.480 53.495 52.037 -0.037 0.000 0.616 98 A CB -0.811 18.175 19.000 -0.023 0.000 0.823 98 A HN 0.551 nan 8.150 nan 0.000 0.442 99 I N -2.105 118.360 120.570 -0.174 0.000 2.439 99 I HA -0.117 4.053 4.170 0.000 0.000 0.251 99 I C 1.850 177.867 176.117 -0.166 0.000 1.139 99 I CA 2.347 63.554 61.300 -0.154 0.000 1.438 99 I CB -0.505 37.171 38.000 -0.539 0.000 1.085 99 I HN 0.291 nan 8.210 nan 0.000 0.427 100 D N 1.536 121.732 120.400 -0.340 0.000 2.117 100 D HA -0.264 4.376 4.640 0.000 0.000 0.197 100 D C 2.286 178.523 176.300 -0.104 0.000 0.987 100 D CA 1.562 55.412 54.000 -0.251 0.000 0.829 100 D CB -0.019 40.658 40.800 -0.205 0.000 0.961 100 D HN 0.385 nan 8.370 nan 0.000 0.460 101 K N -0.841 119.515 120.400 -0.073 0.000 2.001 101 K HA -0.173 4.147 4.320 0.000 0.000 0.208 101 K C 2.087 178.632 176.600 -0.092 0.000 1.048 101 K CA 1.069 57.323 56.287 -0.056 0.000 0.932 101 K CB -0.446 32.041 32.500 -0.023 0.000 0.715 101 K HN 0.186 nan 8.250 nan 0.000 0.437 102 F N 1.440 121.253 119.950 -0.228 0.000 2.069 102 F HA -0.235 4.292 4.527 0.000 0.000 0.298 102 F C 2.124 177.656 175.800 -0.448 0.000 1.113 102 F CA 1.848 59.635 58.000 -0.355 0.000 1.214 102 F CB -0.566 38.145 39.000 -0.482 0.000 0.978 102 F HN 0.165 nan 8.300 nan 0.000 0.474 103 A N 0.207 122.857 122.820 -0.283 0.000 1.917 103 A HA -0.179 4.141 4.320 0.000 0.000 0.219 103 A C 2.464 179.941 177.584 -0.178 0.000 1.182 103 A CA 2.093 54.017 52.037 -0.189 0.000 0.633 103 A CB -1.843 17.228 19.000 0.119 0.000 0.819 103 A HN 0.548 nan 8.150 nan 0.000 0.448 104 G N -0.891 107.814 108.800 -0.157 0.000 2.394 104 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 104 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 104 G C 1.449 176.239 174.900 -0.183 0.000 1.176 104 G CA 0.910 45.932 45.100 -0.130 0.000 0.786 104 G HN 0.652 nan 8.290 nan 0.000 0.533 105 E N 0.173 120.224 120.200 -0.250 0.000 2.250 105 E HA 0.017 4.367 4.350 0.000 0.000 0.192 105 E C 0.985 177.364 176.600 -0.368 0.000 0.986 105 E CA 0.545 56.788 56.400 -0.261 0.000 0.849 105 E CB 0.099 29.668 29.700 -0.220 0.000 0.797 105 E HN 0.490 nan 8.360 nan 0.000 0.482 106 N N 0.412 118.732 118.700 -0.634 0.000 2.282 106 N HA 0.033 4.773 4.740 0.000 0.000 0.240 106 N C -0.866 174.293 175.510 -0.584 0.000 1.182 106 N CA 0.004 52.598 53.050 -0.760 0.000 0.874 106 N CB 1.258 38.927 38.487 -1.364 0.000 1.126 106 N HN -0.010 nan 8.380 nan 0.000 0.516 107 T N -3.530 110.808 114.554 -0.359 0.000 2.903 107 T HA 0.445 4.795 4.350 0.000 0.000 0.299 107 T C 0.877 175.531 174.700 -0.077 0.000 1.093 107 T CA -0.790 61.228 62.100 -0.138 0.000 1.002 107 T CB 1.338 70.197 68.868 -0.014 0.000 1.127 107 T HN -0.127 nan 8.240 nan 0.000 0.488 108 I N -0.019 120.529 120.570 -0.037 0.000 2.226 108 I HA -0.113 4.057 4.170 0.000 0.000 0.245 108 I C 1.682 177.663 176.117 -0.226 0.000 1.100 108 I CA 1.516 62.718 61.300 -0.163 0.000 1.374 108 I CB -0.282 37.561 38.000 -0.261 0.000 1.057 108 I HN 0.692 nan 8.210 nan 0.000 0.413 109 Y N 0.399 120.730 120.300 0.053 0.000 2.490 109 Y HA 0.151 4.701 4.550 -0.000 0.000 0.285 109 Y C 2.057 177.979 175.900 0.036 0.000 1.117 109 Y CA 0.645 58.784 58.100 0.064 0.000 1.262 109 Y CB -0.338 38.196 38.460 0.123 0.000 1.043 109 Y HN 0.267 nan 8.280 nan 0.000 0.553 110 G N 0.618 109.502 108.800 0.139 0.000 2.166 110 G HA2 -0.319 3.642 3.960 0.000 0.000 0.260 110 G HA3 -0.319 3.642 3.960 0.000 0.000 0.260 110 G C 0.274 175.226 174.900 0.087 0.000 0.986 110 G CA 0.504 45.636 45.100 0.054 0.000 0.683 110 G HN 0.492 nan 8.290 nan 0.000 0.527 111 S N -1.006 114.800 115.700 0.178 0.000 2.718 111 S HA 0.842 5.312 4.470 0.000 0.000 0.300 111 S C -0.162 174.565 174.600 0.212 0.000 1.117 111 S CA -1.042 57.254 58.200 0.160 0.000 1.002 111 S CB 2.507 65.811 63.200 0.174 0.000 1.092 111 S HN 0.548 nan 8.310 nan 0.000 0.542 112 I N 1.242 121.899 120.570 0.145 0.000 2.418 112 I HA 0.462 4.632 4.170 0.000 0.000 0.287 112 I C -0.424 175.763 176.117 0.118 0.000 1.008 112 I CA -0.638 60.721 61.300 0.098 0.000 1.104 112 I CB 1.862 39.834 38.000 -0.047 0.000 1.264 112 I HN 0.561 nan 8.210 nan 0.000 0.438 113 R N 7.369 127.934 120.500 0.109 0.000 2.288 113 R HA 0.528 4.868 4.340 0.000 0.000 0.326 113 R C -1.421 174.936 176.300 0.095 0.000 0.959 113 R CA -0.407 55.767 56.100 0.123 0.000 0.834 113 R CB 0.510 30.931 30.300 0.203 0.000 1.157 113 R HN 0.565 nan 8.270 nan 0.000 0.470 114 L N 3.869 125.154 121.223 0.103 0.000 2.380 114 L HA 0.369 4.709 4.340 0.000 0.000 0.273 114 L C 0.845 177.743 176.870 0.045 0.000 1.138 114 L CA -0.440 54.460 54.840 0.099 0.000 0.832 114 L CB 1.115 43.230 42.059 0.093 0.000 1.124 114 L HN 0.766 nan 8.230 nan 0.000 0.454 115 T N -1.727 112.839 114.554 0.020 0.000 2.936 115 T HA 0.203 4.553 4.350 0.000 0.000 0.282 115 T C 0.761 175.455 174.700 -0.009 0.000 1.003 115 T CA -0.856 61.240 62.100 -0.006 0.000 1.005 115 T CB 1.199 70.044 68.868 -0.039 0.000 1.097 115 T HN 0.641 nan 8.240 nan 0.000 0.532 116 N N -0.085 118.605 118.700 -0.016 0.000 2.449 116 N HA 0.003 4.744 4.740 0.000 0.000 0.191 116 N C 0.804 176.298 175.510 -0.027 0.000 1.161 116 N CA -0.054 52.984 53.050 -0.019 0.000 0.863 116 N CB -0.239 38.236 38.487 -0.020 0.000 0.980 116 N HN 0.601 nan 8.380 nan 0.000 0.458 117 R N 0.223 120.704 120.500 -0.030 0.000 2.586 117 R HA 0.190 4.530 4.340 0.000 0.000 0.336 117 R C -0.372 175.915 176.300 -0.022 0.000 1.060 117 R CA -0.145 55.935 56.100 -0.034 0.000 1.079 117 R CB 0.028 30.299 30.300 -0.048 0.000 1.317 117 R HN 0.279 nan 8.270 nan 0.000 0.568 118 Q N -0.279 119.517 119.800 -0.006 0.000 2.487 118 Q HA -0.204 4.136 4.340 0.000 0.000 0.279 118 Q C -0.160 175.856 176.000 0.027 0.000 1.228 118 Q CA 1.289 57.104 55.803 0.020 0.000 0.873 118 Q CB -1.381 27.377 28.738 0.032 0.000 1.260 118 Q HN 0.306 nan 8.270 nan 0.000 0.471 119 T N -1.275 113.272 114.554 -0.012 0.000 2.669 119 T HA 0.829 5.180 4.350 0.000 0.000 0.283 119 T C -1.618 173.046 174.700 -0.060 0.000 1.019 119 T CA -0.495 61.553 62.100 -0.086 0.000 1.039 119 T CB 1.166 69.886 68.868 -0.246 0.000 1.374 119 T HN 0.293 nan 8.240 nan 0.000 0.523 120 F N -0.029 119.846 119.950 -0.124 0.000 2.603 120 F HA 0.858 5.385 4.527 0.000 0.000 0.317 120 F C -0.711 174.876 175.800 -0.354 0.000 1.066 120 F CA -1.020 56.854 58.000 -0.210 0.000 0.941 120 F CB 1.412 40.255 39.000 -0.263 0.000 1.291 120 F HN 0.428 nan 8.300 nan 0.000 0.472 121 Q N 1.378 121.044 119.800 -0.224 0.000 2.397 121 Q HA 0.521 4.861 4.340 0.000 0.000 0.275 121 Q C -1.946 173.819 176.000 -0.392 0.000 1.090 121 Q CA -0.843 54.726 55.803 -0.391 0.000 0.809 121 Q CB 3.173 31.689 28.738 -0.370 0.000 1.362 121 Q HN 0.602 nan 8.270 nan 0.000 0.431 122 F N 0.566 120.435 119.950 -0.135 0.000 2.450 122 F HA 0.403 4.930 4.527 0.000 0.000 0.332 122 F C -0.096 175.567 175.800 -0.228 0.000 1.093 122 F CA -0.550 57.423 58.000 -0.046 0.000 1.003 122 F CB 1.266 40.351 39.000 0.142 0.000 1.151 122 F HN 0.456 nan 8.300 nan 0.000 0.474 123 H N -0.312 118.962 119.070 0.340 0.000 2.505 123 H HA 0.526 5.082 4.556 0.000 0.000 0.338 123 H C 0.332 175.902 175.328 0.404 0.000 1.057 123 H CA -0.409 55.790 56.048 0.251 0.000 1.202 123 H CB 1.685 31.446 29.762 -0.002 0.000 1.466 123 H HN 0.837 nan 8.280 nan 0.000 0.499 124 G N 3.617 112.683 108.800 0.445 0.000 2.368 124 G HA2 -0.245 3.715 3.960 0.000 0.000 0.290 124 G HA3 -0.245 3.715 3.960 0.000 0.000 0.290 124 G C -0.160 174.855 174.900 0.191 0.000 1.098 124 G CA -0.413 44.885 45.100 0.330 0.000 1.073 124 G HN 0.595 nan 8.290 nan 0.000 0.511 125 I N 0.687 121.367 120.570 0.183 0.000 2.533 125 I HA 0.105 4.275 4.170 0.000 0.000 0.284 125 I C 1.130 177.293 176.117 0.078 0.000 1.109 125 I CA -0.792 60.591 61.300 0.138 0.000 1.412 125 I CB 0.421 38.547 38.000 0.209 0.000 1.396 125 I HN 0.065 nan 8.210 nan 0.000 0.543 133 V N -1.233 118.617 119.914 -0.106 0.000 2.407 133 V HA -0.234 3.886 4.120 0.000 0.000 0.248 133 V C 2.018 177.920 176.094 -0.320 0.000 1.055 133 V CA 2.086 64.137 62.300 -0.415 0.000 1.049 133 V CB -1.065 30.431 31.823 -0.545 0.000 0.662 133 V HN 0.314 nan 8.190 nan 0.000 0.455 134 H N 0.506 119.545 119.070 -0.052 0.000 2.457 134 H HA -0.035 4.521 4.556 0.000 0.000 0.294 134 H C 2.402 177.743 175.328 0.021 0.000 1.064 134 H CA 2.053 58.095 56.048 -0.009 0.000 1.330 134 H CB 0.032 29.786 29.762 -0.012 0.000 1.395 134 H HN 0.601 nan 8.280 nan 0.000 0.541 135 Q N -0.304 119.557 119.800 0.102 0.000 2.096 135 Q HA -0.067 4.273 4.340 0.000 0.000 0.197 135 Q C 2.488 178.547 176.000 0.098 0.000 0.964 135 Q CA 0.543 56.397 55.803 0.085 0.000 0.838 135 Q CB 0.098 28.866 28.738 0.049 0.000 0.906 135 Q HN 0.232 nan 8.270 nan 0.000 0.444 136 M N 0.863 120.479 119.600 0.026 0.000 2.117 136 M HA -0.149 4.331 4.480 0.000 0.000 0.262 136 M C 1.805 178.110 176.300 0.009 0.000 1.065 136 M CA 1.603 56.904 55.300 0.001 0.000 1.114 136 M CB -0.385 32.166 32.600 -0.081 0.000 1.361 136 M HN 0.252 nan 8.290 nan 0.000 0.408 137 L N -0.793 120.431 121.223 0.001 0.000 2.005 137 L HA -0.240 4.100 4.340 0.000 0.000 0.207 137 L C 2.867 179.795 176.870 0.096 0.000 1.072 137 L CA 1.550 56.419 54.840 0.048 0.000 0.744 137 L CB -1.337 40.750 42.059 0.046 0.000 0.895 137 L HN 0.448 nan 8.230 nan 0.000 0.433 138 H N 0.338 119.429 119.070 0.035 0.000 2.457 138 H HA -0.151 4.405 4.556 0.000 0.000 0.297 138 H C 2.218 177.562 175.328 0.028 0.000 1.092 138 H CA 1.735 57.806 56.048 0.039 0.000 1.309 138 H CB 0.225 30.015 29.762 0.048 0.000 1.382 138 H HN 0.419 nan 8.280 nan 0.000 0.535 139 S N 0.372 116.143 115.700 0.118 0.000 2.428 139 S HA -0.084 4.386 4.470 0.000 0.000 0.230 139 S C 1.978 176.566 174.600 -0.020 0.000 1.014 139 S CA 1.028 59.262 58.200 0.056 0.000 0.957 139 S CB -0.698 62.553 63.200 0.086 0.000 0.784 139 S HN 0.315 nan 8.310 nan 0.000 0.499 140 V N -2.597 117.308 119.914 -0.016 0.000 3.483 140 V HA 0.704 4.825 4.120 0.000 0.000 0.301 140 V C 1.165 177.242 176.094 -0.029 0.000 1.389 140 V CA -0.134 62.156 62.300 -0.017 0.000 1.101 140 V CB -0.836 30.988 31.823 0.002 0.000 0.971 140 V HN 0.786 nan 8.190 nan 0.000 0.434 141 G N 0.891 109.647 108.800 -0.074 0.000 2.204 141 G HA2 -0.146 3.814 3.960 0.000 0.000 0.244 141 G HA3 -0.146 3.814 3.960 0.000 0.000 0.244 141 G C -0.705 174.190 174.900 -0.008 0.000 1.062 141 G CA 0.267 45.321 45.100 -0.075 0.000 0.798 141 G HN 0.465 nan 8.290 nan 0.000 0.496 142 L N 1.406 122.644 121.223 0.025 0.000 2.362 142 L HA 0.725 5.065 4.340 0.000 0.000 0.271 142 L C -0.390 176.533 176.870 0.088 0.000 1.002 142 L CA -1.295 53.590 54.840 0.075 0.000 0.818 142 L CB 1.930 44.062 42.059 0.123 0.000 1.298 142 L HN 0.423 nan 8.230 nan 0.000 0.420 143 D N 2.274 122.722 120.400 0.079 0.000 2.787 143 D HA 0.562 5.202 4.640 0.000 0.000 0.246 143 D C -0.944 175.393 176.300 0.061 0.000 1.150 143 D CA -0.617 53.440 54.000 0.094 0.000 0.864 143 D CB 2.439 43.290 40.800 0.085 0.000 1.481 143 D HN 0.532 nan 8.370 nan 0.000 0.509 144 A N 3.398 126.272 122.820 0.090 0.000 2.366 144 A HA 0.440 4.760 4.320 0.000 0.000 0.272 144 A C 0.703 178.319 177.584 0.053 0.000 1.135 144 A CA -0.642 51.418 52.037 0.039 0.000 0.804 144 A CB 0.407 19.438 19.000 0.052 0.000 1.064 144 A HN 0.659 nan 8.150 nan 0.000 0.499 150 D N 1.586 122.018 120.400 0.052 0.000 2.380 150 D HA 0.275 4.915 4.640 0.000 0.000 0.230 150 D C 0.707 176.984 176.300 -0.037 0.000 1.154 150 D CA -0.277 53.720 54.000 -0.005 0.000 0.859 150 D CB 0.611 41.411 40.800 -0.000 0.000 1.045 150 D HN 0.077 nan 8.370 nan 0.000 0.495 151 M N 2.346 121.884 119.600 -0.104 0.000 2.581 151 M HA 0.101 4.581 4.480 0.000 0.000 0.224 151 M C 0.120 176.410 176.300 -0.017 0.000 1.171 151 M CA 0.041 55.278 55.300 -0.106 0.000 0.993 151 M CB -0.951 31.511 32.600 -0.230 0.000 1.685 151 M HN 0.410 nan 8.290 nan 0.000 0.479 152 N N 1.232 119.931 118.700 -0.003 0.000 2.434 152 N HA 0.200 4.940 4.740 0.000 0.000 0.272 152 N C -0.150 175.372 175.510 0.019 0.000 1.040 152 N CA -0.184 52.890 53.050 0.039 0.000 0.956 152 N CB 1.514 40.021 38.487 0.032 0.000 1.108 152 N HN 0.087 nan 8.380 nan 0.000 0.481 153 R N 1.403 121.918 120.500 0.024 0.000 2.606 153 R HA 0.216 4.556 4.340 0.000 0.000 0.249 153 R C -0.093 176.204 176.300 -0.006 0.000 1.127 153 R CA -0.712 55.383 56.100 -0.008 0.000 1.133 153 R CB 0.092 30.377 30.300 -0.024 0.000 1.243 153 R HN 0.560 nan 8.270 nan 0.000 0.558 154 N N -0.173 118.511 118.700 -0.026 0.000 2.454 154 N HA -0.016 4.724 4.740 0.000 0.000 0.260 154 N C -0.875 174.635 175.510 -0.000 0.000 1.218 154 N CA 0.185 53.225 53.050 -0.018 0.000 0.904 154 N CB 0.574 39.039 38.487 -0.037 0.000 1.065 154 N HN 0.151 nan 8.380 nan 0.000 0.462 155 V N 5.240 125.166 119.914 0.019 0.000 2.455 155 V HA 0.156 4.276 4.120 0.000 0.000 0.273 155 V C 0.596 176.711 176.094 0.036 0.000 1.045 155 V CA -0.396 61.921 62.300 0.029 0.000 0.976 155 V CB 0.095 31.940 31.823 0.037 0.000 0.993 155 V HN 0.473 nan 8.190 nan 0.000 0.475 156 L N 4.408 125.645 121.223 0.024 0.000 2.399 156 L HA 0.658 4.998 4.340 0.000 0.000 0.265 156 L C -0.040 176.864 176.870 0.057 0.000 1.089 156 L CA -0.301 54.559 54.840 0.034 0.000 0.802 156 L CB 1.356 43.417 42.059 0.002 0.000 1.180 156 L HN 0.693 nan 8.230 nan 0.000 0.454 157 C N 0.331 119.680 119.300 0.083 0.000 2.811 157 C HA 0.343 4.804 4.460 0.000 0.000 0.352 157 C C 0.294 175.357 174.990 0.121 0.000 1.098 157 C CA -0.403 58.680 59.018 0.107 0.000 1.295 157 C CB 1.315 29.142 27.740 0.144 0.000 1.758 157 C HN 0.887 nan 8.230 nan 0.000 0.488 158 T N 5.115 119.739 114.554 0.115 0.000 2.765 158 T HA 0.006 4.356 4.350 0.000 0.000 0.275 158 T C 1.341 176.144 174.700 0.171 0.000 1.007 158 T CA 0.910 63.075 62.100 0.108 0.000 1.175 158 T CB 0.577 69.517 68.868 0.121 0.000 0.993 158 T HN 0.863 nan 8.240 nan 0.000 0.510 159 S N 2.743 118.481 115.700 0.063 0.000 2.436 159 S HA 0.004 4.474 4.470 0.000 0.000 0.228 159 S C 1.230 175.694 174.600 -0.226 0.000 1.014 159 S CA 0.172 58.355 58.200 -0.028 0.000 0.950 159 S CB 0.030 63.185 63.200 -0.074 0.000 0.784 159 S HN 0.688 nan 8.310 nan 0.000 0.504 160 N N 1.318 119.915 118.700 -0.171 0.000 2.711 160 N HA 0.249 4.989 4.740 0.000 0.000 0.263 160 N C -3.224 172.162 175.510 -0.207 0.000 1.667 160 N CA -1.738 51.168 53.050 -0.241 0.000 0.785 160 N CB 0.832 39.183 38.487 -0.228 0.000 1.231 160 N HN 0.067 nan 8.380 nan 0.000 0.503 161 P HA -0.006 nan 4.420 nan 0.000 0.265 161 P C 0.633 177.899 177.300 -0.057 0.000 1.193 161 P CA -0.039 63.026 63.100 -0.058 0.000 0.765 161 P CB 0.821 32.577 31.700 0.093 0.000 0.823 162 Y N 0.841 121.190 120.300 0.082 0.000 2.193 162 Y HA -0.168 4.383 4.550 0.000 0.000 0.285 162 Y C 1.797 177.733 175.900 0.060 0.000 1.166 162 Y CA 1.411 59.551 58.100 0.067 0.000 1.181 162 Y CB -0.423 38.077 38.460 0.067 0.000 0.976 162 Y HN 0.429 nan 8.280 nan 0.000 0.520 163 E N 0.366 120.693 120.200 0.212 0.000 1.932 163 E HA 0.133 4.483 4.350 0.000 0.000 0.259 163 E C 0.903 177.577 176.600 0.123 0.000 1.099 163 E CA -0.066 56.421 56.400 0.144 0.000 0.970 163 E CB 0.257 30.036 29.700 0.133 0.000 1.143 163 E HN 0.175 nan 8.360 nan 0.000 0.441 164 S N 2.938 118.703 115.700 0.108 0.000 2.400 164 S HA -0.273 4.197 4.470 0.000 0.000 0.234 164 S C 1.856 176.535 174.600 0.132 0.000 1.049 164 S CA 1.730 59.998 58.200 0.114 0.000 1.039 164 S CB -0.108 63.155 63.200 0.105 0.000 0.856 164 S HN 0.715 nan 8.310 nan 0.000 0.465 165 Q N 0.837 120.702 119.800 0.108 0.000 2.291 165 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 165 Q C 1.872 177.949 176.000 0.128 0.000 0.976 165 Q CA 1.090 56.957 55.803 0.108 0.000 0.875 165 Q CB -0.594 28.191 28.738 0.078 0.000 0.927 165 Q HN 0.499 nan 8.270 nan 0.000 0.450 166 L N 0.305 121.610 121.223 0.138 0.000 2.217 166 L HA -0.106 4.234 4.340 0.000 0.000 0.211 166 L C 2.804 179.780 176.870 0.176 0.000 1.107 166 L CA 0.962 55.888 54.840 0.143 0.000 0.783 166 L CB -0.796 41.344 42.059 0.135 0.000 0.919 166 L HN 0.392 nan 8.230 nan 0.000 0.442 167 H N 0.801 119.935 119.070 0.107 0.000 2.353 167 H HA -0.216 4.340 4.556 0.000 0.000 0.298 167 H C 2.095 177.527 175.328 0.172 0.000 1.103 167 H CA 1.725 57.844 56.048 0.117 0.000 1.293 167 H CB 0.377 30.170 29.762 0.053 0.000 1.372 167 H HN 0.341 nan 8.280 nan 0.000 0.501 168 A N 1.053 123.988 122.820 0.192 0.000 1.873 168 A HA -0.226 4.094 4.320 0.000 0.000 0.218 168 A C 2.388 180.041 177.584 0.114 0.000 1.193 168 A CA 2.043 54.183 52.037 0.171 0.000 0.629 168 A CB -0.587 18.508 19.000 0.157 0.000 0.826 168 A HN 0.629 nan 8.150 nan 0.000 0.447 169 E N -0.635 119.636 120.200 0.119 0.000 2.072 169 E HA -0.022 4.329 4.350 0.000 0.000 0.190 169 E C 2.377 179.121 176.600 0.240 0.000 0.982 169 E CA 0.801 57.296 56.400 0.158 0.000 0.803 169 E CB -0.284 29.528 29.700 0.187 0.000 0.755 169 E HN 0.609 nan 8.360 nan 0.000 0.453 170 A N 0.925 123.862 122.820 0.196 0.000 1.902 170 A HA -0.229 4.091 4.320 0.000 0.000 0.217 170 A C 2.074 179.740 177.584 0.138 0.000 1.181 170 A CA 1.507 53.682 52.037 0.230 0.000 0.623 170 A CB -0.759 18.342 19.000 0.167 0.000 0.818 170 A HN 0.417 nan 8.150 nan 0.000 0.443 171 Y N 0.613 120.811 120.300 -0.169 0.000 2.200 171 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 171 Y C 2.254 178.101 175.900 -0.088 0.000 1.137 171 Y CA 1.977 59.948 58.100 -0.214 0.000 1.163 171 Y CB -0.558 37.656 38.460 -0.409 0.000 0.988 171 Y HN 0.534 nan 8.280 nan 0.000 0.518 172 E N -0.818 119.187 120.200 -0.326 0.000 2.085 172 E HA -0.284 4.066 4.350 0.000 0.000 0.194 172 E C 1.967 178.294 176.600 -0.456 0.000 0.994 172 E CA 1.899 58.021 56.400 -0.464 0.000 0.801 172 E CB -0.622 28.878 29.700 -0.334 0.000 0.743 172 E HN 0.642 nan 8.360 nan 0.000 0.453 173 W N 0.362 121.567 121.300 -0.159 0.000 2.388 173 W HA -0.048 4.612 4.660 0.000 0.000 0.294 173 W C 2.566 178.959 176.519 -0.210 0.000 1.212 173 W CA 1.084 58.349 57.345 -0.134 0.000 1.271 173 W CB -0.248 29.226 29.460 0.025 0.000 1.126 173 W HN 0.195 nan 8.180 nan 0.000 0.535 174 A N 0.267 123.095 122.820 0.013 0.000 1.902 174 A HA -0.250 4.070 4.320 0.000 0.000 0.217 174 A C 1.939 179.461 177.584 -0.103 0.000 1.181 174 A CA 2.003 54.018 52.037 -0.036 0.000 0.623 174 A CB -0.809 18.206 19.000 0.025 0.000 0.818 174 A HN 0.303 nan 8.150 nan 0.000 0.443 175 K N -0.221 120.029 120.400 -0.250 0.000 2.097 175 K HA -0.141 4.179 4.320 0.000 0.000 0.206 175 K C 2.001 178.487 176.600 -0.190 0.000 1.049 175 K CA 1.597 57.726 56.287 -0.263 0.000 0.933 175 K CB -0.144 32.065 32.500 -0.485 0.000 0.717 175 K HN 0.452 nan 8.250 nan 0.000 0.442 176 K N 0.298 120.559 120.400 -0.232 0.000 2.103 176 K HA -0.055 4.265 4.320 0.000 0.000 0.204 176 K C 2.085 178.646 176.600 -0.063 0.000 1.052 176 K CA 1.181 57.350 56.287 -0.198 0.000 0.945 176 K CB -0.045 32.225 32.500 -0.383 0.000 0.722 176 K HN 0.166 nan 8.250 nan 0.000 0.443 177 I N 0.548 121.094 120.570 -0.040 0.000 2.252 177 I HA -0.281 3.890 4.170 0.000 0.000 0.245 177 I C 2.614 178.761 176.117 0.049 0.000 1.102 177 I CA 0.859 62.160 61.300 0.001 0.000 1.385 177 I CB -0.281 37.663 38.000 -0.094 0.000 1.064 177 I HN 0.138 nan 8.210 nan 0.000 0.414 178 S N 0.722 116.427 115.700 0.008 0.000 2.353 178 S HA -0.248 4.222 4.470 0.000 0.000 0.222 178 S C 1.931 176.538 174.600 0.013 0.000 1.035 178 S CA 1.890 60.098 58.200 0.013 0.000 1.025 178 S CB -0.215 62.981 63.200 -0.008 0.000 0.902 178 S HN 0.452 nan 8.310 nan 0.000 0.440 179 E N -0.820 119.380 120.200 0.000 0.000 2.106 179 E HA -0.170 4.180 4.350 0.000 0.000 0.192 179 E C 2.037 178.651 176.600 0.024 0.000 0.984 179 E CA 1.285 57.684 56.400 -0.001 0.000 0.806 179 E CB -0.262 29.425 29.700 -0.022 0.000 0.750 179 E HN 0.718 nan 8.360 nan 0.000 0.458 180 H N 0.645 119.689 119.070 -0.045 0.000 2.387 180 H HA -0.015 4.542 4.556 0.000 0.000 0.299 180 H C 1.754 177.064 175.328 -0.029 0.000 1.090 180 H CA 1.232 57.260 56.048 -0.033 0.000 1.332 180 H CB 0.034 29.781 29.762 -0.025 0.000 1.386 180 H HN 0.054 nan 8.280 nan 0.000 0.516 181 L N -0.054 121.169 121.223 0.000 0.000 2.478 181 L HA 0.009 4.349 4.340 0.000 0.000 0.223 181 L C 0.271 177.091 176.870 -0.083 0.000 1.140 181 L CA -0.380 54.426 54.840 -0.057 0.000 0.842 181 L CB -0.135 41.938 42.059 0.023 0.000 0.953 181 L HN 0.173 nan 8.230 nan 0.000 0.452 182 L N 1.519 122.703 121.223 -0.065 0.000 2.485 182 L HA 0.119 4.459 4.340 0.000 0.000 0.275 182 L C -1.194 175.631 176.870 -0.076 0.000 1.207 182 L CA -1.195 53.612 54.840 -0.054 0.000 0.855 182 L CB -0.333 41.705 42.059 -0.035 0.000 1.114 182 L HN -0.078 nan 8.230 nan 0.000 0.485 211 Y N 2.287 122.570 120.300 -0.028 0.000 2.331 211 Y HA 0.715 5.266 4.550 0.000 0.000 0.338 211 Y C -0.696 175.201 175.900 -0.005 0.000 0.976 211 Y CA -1.238 56.854 58.100 -0.013 0.000 1.137 211 Y CB 0.872 39.331 38.460 -0.003 0.000 1.172 211 Y HN 0.837 nan 8.280 nan 0.000 0.478 212 L N 9.170 130.064 121.223 -0.548 0.000 2.371 212 L HA 0.300 4.640 4.340 0.000 0.000 0.272 212 L C -1.489 175.167 176.870 -0.357 0.000 1.124 212 L CA -1.712 52.930 54.840 -0.331 0.000 0.816 212 L CB 1.009 42.934 42.059 -0.222 0.000 1.129 212 L HN 0.589 nan 8.230 nan 0.000 0.448 213 P HA -0.116 nan 4.420 nan 0.000 0.216 213 P C -0.004 177.319 177.300 0.038 0.000 1.153 213 P CA 1.287 64.436 63.100 0.081 0.000 0.858 213 P CB 0.253 32.028 31.700 0.125 0.000 0.789 214 R N -1.536 118.972 120.500 0.013 0.000 2.885 214 R HA 0.338 4.678 4.340 0.000 0.000 0.260 214 R C -0.810 175.490 176.300 -0.001 0.000 1.107 214 R CA -1.061 55.051 56.100 0.019 0.000 0.978 214 R CB 0.852 31.192 30.300 0.067 0.000 1.227 214 R HN -0.171 nan 8.270 nan 0.000 0.473 215 K N 0.807 121.209 120.400 0.005 0.000 2.350 215 K HA 0.213 4.533 4.320 0.000 0.000 0.279 215 K C -0.889 175.751 176.600 0.066 0.000 1.027 215 K CA 0.045 56.341 56.287 0.016 0.000 0.969 215 K CB 0.535 33.031 32.500 -0.007 0.000 0.954 215 K HN 0.271 nan 8.250 nan 0.000 0.474 216 F N 2.600 122.508 119.950 -0.070 0.000 2.404 216 F HA 0.297 4.824 4.527 0.000 0.000 0.354 216 F C -0.400 175.369 175.800 -0.051 0.000 1.122 216 F CA -0.488 57.478 58.000 -0.057 0.000 1.080 216 F CB 1.334 40.303 39.000 -0.051 0.000 1.131 216 F HN 0.453 nan 8.300 nan 0.000 0.471 217 K N 4.017 124.216 120.400 -0.336 0.000 2.244 217 K HA 0.593 4.913 4.320 0.000 0.000 0.260 217 K C -0.893 175.554 176.600 -0.255 0.000 0.951 217 K CA -0.751 55.407 56.287 -0.214 0.000 0.826 217 K CB 1.992 34.373 32.500 -0.199 0.000 1.108 217 K HN 0.524 nan 8.250 nan 0.000 0.433 218 T N 0.854 115.361 114.554 -0.078 0.000 2.906 218 T HA 0.542 4.892 4.350 0.000 0.000 0.295 218 T C -0.574 174.121 174.700 -0.008 0.000 1.061 218 T CA -0.868 61.221 62.100 -0.018 0.000 1.000 218 T CB 1.840 70.796 68.868 0.146 0.000 1.103 218 T HN 0.752 nan 8.240 nan 0.000 0.486 219 T N -1.666 112.889 114.554 0.001 0.000 2.883 219 T HA 0.733 5.083 4.350 0.000 0.000 0.301 219 T C -1.396 173.332 174.700 0.048 0.000 1.158 219 T CA -0.734 61.368 62.100 0.003 0.000 1.007 219 T CB 1.384 70.219 68.868 -0.054 0.000 1.186 219 T HN 0.366 nan 8.240 nan 0.000 0.499 220 V N 2.074 122.012 119.914 0.039 0.000 2.407 220 V HA 0.583 4.703 4.120 0.000 0.000 0.291 220 V C -0.331 175.815 176.094 0.087 0.000 1.018 220 V CA -0.686 61.639 62.300 0.042 0.000 0.842 220 V CB 1.378 33.222 31.823 0.035 0.000 0.996 220 V HN 0.937 nan 8.190 nan 0.000 0.426 221 V N 5.745 125.729 119.914 0.116 0.000 2.547 221 V HA 0.572 4.692 4.120 0.000 0.000 0.299 221 V C -0.185 176.048 176.094 0.232 0.000 1.040 221 V CA -0.643 61.750 62.300 0.156 0.000 0.913 221 V CB 2.117 34.044 31.823 0.174 0.000 0.992 221 V HN 0.685 nan 8.190 nan 0.000 0.449 222 I N 4.785 125.497 120.570 0.236 0.000 2.428 222 I HA 0.359 4.529 4.170 0.000 0.000 0.279 222 I C -2.504 173.788 176.117 0.292 0.000 1.040 222 I CA -1.845 59.599 61.300 0.238 0.000 1.171 222 I CB 1.780 39.898 38.000 0.197 0.000 1.312 222 I HN 0.405 nan 8.210 nan 0.000 0.470 223 P HA 0.026 nan 4.420 nan 0.000 0.269 223 P C -1.913 175.560 177.300 0.288 0.000 1.217 223 P CA -0.712 62.589 63.100 0.335 0.000 0.783 223 P CB 0.086 31.873 31.700 0.145 0.000 0.898 224 P HA 0.047 nan 4.420 nan 0.000 0.256 224 P C -0.412 177.211 177.300 0.540 0.000 1.384 224 P CA 0.503 63.826 63.100 0.372 0.000 0.879 224 P CB 0.456 32.312 31.700 0.260 0.000 1.403 225 Q N 0.811 120.886 119.800 0.458 0.000 2.278 225 Q HA 0.272 4.612 4.340 0.000 0.000 0.257 225 Q C 0.138 176.210 176.000 0.120 0.000 0.928 225 Q CA -0.331 55.640 55.803 0.279 0.000 0.932 225 Q CB 0.822 29.630 28.738 0.115 0.000 1.221 225 Q HN -0.146 nan 8.270 nan 0.000 0.434 226 N N 1.979 120.603 118.700 -0.127 0.000 2.458 226 N HA -0.038 4.702 4.740 0.000 0.000 0.274 226 N C 0.124 175.513 175.510 -0.201 0.000 1.242 226 N CA -0.085 52.698 53.050 -0.445 0.000 0.904 226 N CB 0.429 38.387 38.487 -0.881 0.000 1.206 226 N HN 0.578 nan 8.380 nan 0.000 0.510 227 D N 0.002 120.347 120.400 -0.092 0.000 2.221 227 D HA -0.204 4.436 4.640 0.000 0.000 0.204 227 D C 1.537 177.797 176.300 -0.067 0.000 0.982 227 D CA 0.842 54.806 54.000 -0.061 0.000 0.857 227 D CB -0.260 40.515 40.800 -0.041 0.000 0.934 227 D HN 0.555 nan 8.370 nan 0.000 0.475 228 I N -2.449 118.074 120.570 -0.079 0.000 3.291 228 I HA 0.102 4.272 4.170 0.000 0.000 0.279 228 I C -0.215 175.840 176.117 -0.103 0.000 1.294 228 I CA -0.199 61.057 61.300 -0.073 0.000 1.428 228 I CB -0.786 37.183 38.000 -0.052 0.000 1.070 228 I HN -0.304 nan 8.210 nan 0.000 0.478 229 D N 1.276 121.595 120.400 -0.135 0.000 2.956 229 D HA -0.172 4.468 4.640 0.000 0.000 0.240 229 D C 1.051 177.253 176.300 -0.163 0.000 1.141 229 D CA 0.998 54.919 54.000 -0.131 0.000 0.820 229 D CB -0.598 40.154 40.800 -0.079 0.000 0.988 229 D HN 0.620 nan 8.370 nan 0.000 0.417 230 L N -0.234 120.835 121.223 -0.255 0.000 2.081 230 L HA -0.145 4.195 4.340 0.000 0.000 0.212 230 L C 1.999 178.636 176.870 -0.388 0.000 1.080 230 L CA 1.515 56.156 54.840 -0.331 0.000 0.754 230 L CB -0.519 41.302 42.059 -0.396 0.000 0.893 230 L HN 0.299 nan 8.230 nan 0.000 0.433 231 H N 0.279 119.280 119.070 -0.115 0.000 2.567 231 H HA 0.202 4.758 4.556 0.000 0.000 0.276 231 H C 1.912 177.170 175.328 -0.116 0.000 1.016 231 H CA 0.852 56.839 56.048 -0.102 0.000 1.186 231 H CB 0.076 29.796 29.762 -0.071 0.000 1.351 231 H HN 0.637 nan 8.280 nan 0.000 0.605 232 A N 0.324 123.098 122.820 -0.077 0.000 2.308 232 A HA 0.058 4.378 4.320 0.000 0.000 0.217 232 A C 0.705 178.201 177.584 -0.148 0.000 1.216 232 A CA -0.271 51.710 52.037 -0.093 0.000 0.864 232 A CB 0.216 19.166 19.000 -0.083 0.000 0.902 232 A HN 0.208 nan 8.150 nan 0.000 0.499 233 N N -0.244 118.338 118.700 -0.196 0.000 2.335 233 N HA 0.151 4.891 4.740 0.000 0.000 0.304 233 N C -0.656 174.645 175.510 -0.348 0.000 1.135 233 N CA -0.574 52.319 53.050 -0.262 0.000 0.817 233 N CB 1.447 39.786 38.487 -0.247 0.000 1.294 233 N HN 0.079 nan 8.380 nan 0.000 0.497 234 D N 0.657 120.760 120.400 -0.495 0.000 2.097 234 D HA -0.081 4.559 4.640 0.000 0.000 0.197 234 D C 0.411 176.351 176.300 -0.600 0.000 0.984 234 D CA 1.493 55.088 54.000 -0.676 0.000 0.826 234 D CB 0.561 40.530 40.800 -1.385 0.000 0.973 234 D HN 0.416 nan 8.370 nan 0.000 0.460 235 M N 0.653 119.930 119.600 -0.539 0.000 2.267 235 M HA 0.248 4.728 4.480 0.000 0.000 0.289 235 M C -2.006 174.066 176.300 -0.380 0.000 1.043 235 M CA -0.512 54.551 55.300 -0.394 0.000 0.928 235 M CB 2.223 34.773 32.600 -0.084 0.000 1.613 235 M HN -0.294 nan 8.290 nan 0.000 0.450 236 N N 4.506 122.884 118.700 -0.538 0.000 2.295 236 N HA 0.467 5.208 4.740 0.000 0.000 0.293 236 N C -2.005 173.116 175.510 -0.649 0.000 1.040 236 N CA -0.312 52.475 53.050 -0.438 0.000 0.840 236 N CB 1.894 40.181 38.487 -0.334 0.000 1.468 236 N HN 0.522 nan 8.380 nan 0.000 0.478 237 F N 1.021 120.803 119.950 -0.280 0.000 2.325 237 F HA 0.290 4.817 4.527 0.000 0.000 0.369 237 F C 0.388 176.081 175.800 -0.178 0.000 1.095 237 F CA -0.816 56.948 58.000 -0.394 0.000 1.082 237 F CB 1.154 39.562 39.000 -0.987 0.000 1.289 237 F HN 0.043 nan 8.300 nan 0.000 0.462 238 V N 4.005 123.964 119.914 0.075 0.000 2.389 238 V HA 0.446 4.566 4.120 0.000 0.000 0.264 238 V C 0.584 176.878 176.094 0.333 0.000 1.049 238 V CA -0.896 61.476 62.300 0.121 0.000 0.932 238 V CB 0.586 32.303 31.823 -0.176 0.000 1.011 238 V HN 0.819 nan 8.190 nan 0.000 0.475 239 A N 7.399 130.464 122.820 0.408 0.000 2.520 239 A HA 0.497 4.817 4.320 0.000 0.000 0.245 239 A C -0.205 177.448 177.584 0.115 0.000 1.072 239 A CA 0.028 52.242 52.037 0.295 0.000 0.761 239 A CB -0.124 19.040 19.000 0.273 0.000 1.004 239 A HN 0.613 nan 8.150 nan 0.000 0.499 240 I N 1.918 122.496 120.570 0.014 0.000 2.389 240 I HA 0.536 4.706 4.170 0.000 0.000 0.288 240 I C 0.430 176.540 176.117 -0.012 0.000 0.999 240 I CA -0.193 61.136 61.300 0.048 0.000 1.129 240 I CB 0.966 39.054 38.000 0.147 0.000 1.288 240 I HN 0.725 nan 8.210 nan 0.000 0.444 241 A N 6.265 129.090 122.820 0.008 0.000 2.374 241 A HA 0.812 5.133 4.320 0.000 0.000 0.317 241 A C -0.536 177.049 177.584 0.003 0.000 1.094 241 A CA -0.574 51.463 52.037 -0.000 0.000 0.765 241 A CB 1.632 20.646 19.000 0.023 0.000 1.268 241 A HN 0.701 nan 8.150 nan 0.000 0.438 242 E N 0.837 121.036 120.200 -0.003 0.000 2.224 242 E HA 0.350 4.700 4.350 0.000 0.000 0.265 242 E C -1.040 175.562 176.600 0.004 0.000 0.878 242 E CA -0.781 55.617 56.400 -0.003 0.000 0.759 242 E CB 1.213 30.905 29.700 -0.012 0.000 1.164 242 E HN 0.774 nan 8.360 nan 0.000 0.414 243 N N 1.928 120.632 118.700 0.008 0.000 2.725 243 N HA -0.262 4.478 4.740 0.000 0.000 0.251 243 N C 0.614 176.136 175.510 0.019 0.000 1.031 243 N CA 0.316 53.373 53.050 0.012 0.000 0.720 243 N CB -0.845 37.647 38.487 0.008 0.000 0.930 243 N HN 0.976 nan 8.380 nan 0.000 0.543 244 G N -0.276 108.540 108.800 0.027 0.000 2.166 244 G HA2 -0.410 3.550 3.960 0.000 0.000 0.260 244 G HA3 -0.410 3.550 3.960 0.000 0.000 0.260 244 G C -0.010 174.912 174.900 0.037 0.000 0.986 244 G CA 1.127 46.249 45.100 0.037 0.000 0.683 244 G HN 0.812 nan 8.290 nan 0.000 0.527 245 K N -0.294 120.120 120.400 0.025 0.000 2.324 245 K HA 0.731 5.051 4.320 0.000 0.000 0.253 245 K C -0.399 176.199 176.600 -0.004 0.000 0.932 245 K CA -1.343 54.955 56.287 0.019 0.000 0.799 245 K CB 1.550 34.058 32.500 0.014 0.000 1.154 245 K HN -0.007 nan 8.250 nan 0.000 0.425 246 L N 4.080 125.292 121.223 -0.018 0.000 2.410 246 L HA 0.042 4.383 4.340 0.000 0.000 0.273 246 L C 0.917 177.704 176.870 -0.138 0.000 1.152 246 L CA 0.381 55.158 54.840 -0.104 0.000 0.855 246 L CB 1.551 43.520 42.059 -0.151 0.000 1.129 246 L HN 0.722 nan 8.230 nan 0.000 0.463 247 V N 0.613 120.438 119.914 -0.147 0.000 3.379 247 V HA 0.765 4.885 4.120 0.000 0.000 0.249 247 V C 0.704 176.696 176.094 -0.169 0.000 1.184 247 V CA 0.718 62.959 62.300 -0.099 0.000 1.106 247 V CB -0.095 31.729 31.823 0.001 0.000 0.826 247 V HN 0.804 nan 8.190 nan 0.000 0.465 248 G N -0.534 108.079 108.800 -0.311 0.000 2.427 248 G HA2 0.563 4.523 3.960 0.000 0.000 0.306 248 G HA3 0.563 4.523 3.960 0.000 0.000 0.306 248 G C -2.142 172.318 174.900 -0.732 0.000 1.280 248 G CA -0.607 44.151 45.100 -0.569 0.000 0.837 248 G HN 0.075 nan 8.290 nan 0.000 0.482 249 F N 0.005 119.775 119.950 -0.301 0.000 2.588 249 F HA 0.559 5.086 4.527 0.000 0.000 0.310 249 F C -0.250 175.503 175.800 -0.079 0.000 1.082 249 F CA -1.122 56.824 58.000 -0.090 0.000 0.929 249 F CB 2.490 41.517 39.000 0.044 0.000 1.254 249 F HN 0.172 nan 8.300 nan 0.000 0.455 250 N N 1.781 120.603 118.700 0.203 0.000 2.479 250 N HA 0.450 5.190 4.740 0.000 0.000 0.285 250 N C -1.345 174.123 175.510 -0.070 0.000 1.075 250 N CA -0.434 52.657 53.050 0.068 0.000 0.967 250 N CB 1.709 40.110 38.487 -0.143 0.000 1.137 250 N HN 0.533 nan 8.380 nan 0.000 0.472 251 L N 3.055 124.201 121.223 -0.128 0.000 2.282 251 L HA 0.547 4.887 4.340 0.000 0.000 0.288 251 L C -1.458 175.192 176.870 -0.367 0.000 1.033 251 L CA -0.442 54.188 54.840 -0.349 0.000 0.807 251 L CB 0.760 42.620 42.059 -0.331 0.000 1.209 251 L HN 0.340 nan 8.230 nan 0.000 0.423 252 L N 5.883 126.838 121.223 -0.446 0.000 2.356 252 L HA 0.704 5.044 4.340 0.000 0.000 0.277 252 L C -0.763 175.782 176.870 -0.541 0.000 0.996 252 L CA -0.271 54.342 54.840 -0.380 0.000 0.822 252 L CB 2.106 44.026 42.059 -0.231 0.000 1.256 252 L HN 0.355 nan 8.230 nan 0.000 0.413 253 V N 1.599 121.122 119.914 -0.651 0.000 2.823 253 V HA 0.814 4.934 4.120 0.000 0.000 0.312 253 V C 0.581 176.403 176.094 -0.453 0.000 1.072 253 V CA 0.029 61.916 62.300 -0.689 0.000 0.937 253 V CB 1.730 32.843 31.823 -1.183 0.000 1.013 253 V HN 0.828 nan 8.190 nan 0.000 0.430 254 G N 2.837 111.406 108.800 -0.386 0.000 2.143 254 G HA2 -0.073 3.887 3.960 0.000 0.000 0.175 254 G HA3 -0.073 3.887 3.960 0.000 0.000 0.175 254 G C 0.384 175.168 174.900 -0.193 0.000 1.004 254 G CA -0.196 44.742 45.100 -0.271 0.000 0.671 254 G HN 1.357 nan 8.290 nan 0.000 0.512 255 G N -0.599 108.078 108.800 -0.204 0.000 2.507 255 G HA2 0.803 4.763 3.960 0.000 0.000 0.271 255 G HA3 0.803 4.763 3.960 0.000 0.000 0.271 255 G C 0.327 175.127 174.900 -0.167 0.000 1.189 255 G CA -0.054 44.965 45.100 -0.136 0.000 0.859 255 G HN 1.608 nan 8.290 nan 0.000 0.542 256 G N -0.469 108.255 108.800 -0.127 0.000 2.503 256 G HA2 0.374 4.335 3.960 0.000 0.000 0.305 256 G HA3 0.374 4.335 3.960 0.000 0.000 0.305 256 G C 0.033 174.872 174.900 -0.102 0.000 1.575 256 G CA -0.725 44.291 45.100 -0.141 0.000 0.890 256 G HN 0.595 nan 8.290 nan 0.000 0.612 257 L N 0.834 122.005 121.223 -0.087 0.000 2.609 257 L HA 0.277 4.617 4.340 0.000 0.000 0.230 257 L C 1.705 178.540 176.870 -0.059 0.000 1.087 257 L CA 0.003 54.801 54.840 -0.069 0.000 0.874 257 L CB 0.604 42.620 42.059 -0.072 0.000 1.114 257 L HN 0.539 nan 8.230 nan 0.000 0.488 258 S N 1.693 117.361 115.700 -0.053 0.000 2.546 258 S HA 0.279 4.749 4.470 0.000 0.000 0.290 258 S C -0.095 174.512 174.600 0.012 0.000 1.290 258 S CA -0.224 57.958 58.200 -0.030 0.000 1.069 258 S CB -0.096 63.093 63.200 -0.019 0.000 0.846 258 S HN 0.270 nan 8.310 nan 0.000 0.495 259 I N 1.014 121.594 120.570 0.017 0.000 3.264 259 I HA 0.727 4.897 4.170 0.000 0.000 0.315 259 I C -0.807 175.337 176.117 0.044 0.000 1.154 259 I CA -1.144 60.217 61.300 0.102 0.000 0.962 259 I CB 2.171 40.286 38.000 0.192 0.000 1.265 259 I HN 0.469 nan 8.210 nan 0.000 0.463 260 E N 1.127 121.393 120.200 0.110 0.000 2.234 260 E HA 0.353 4.703 4.350 0.000 0.000 0.266 260 E C -1.235 175.436 176.600 0.119 0.000 0.877 260 E CA -0.840 55.578 56.400 0.030 0.000 0.758 260 E CB 1.066 30.779 29.700 0.021 0.000 1.170 260 E HN 0.549 nan 8.360 nan 0.000 0.415 261 H N 1.863 121.024 119.070 0.153 0.000 3.125 261 H HA 0.017 4.573 4.556 0.000 0.000 0.310 261 H C 1.249 176.622 175.328 0.075 0.000 0.980 261 H CA 1.624 57.781 56.048 0.181 0.000 1.422 261 H CB 0.836 30.668 29.762 0.116 0.000 1.432 261 H HN 0.956 nan 8.280 nan 0.000 0.577 262 G N 3.658 112.576 108.800 0.197 0.000 2.175 262 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 262 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 262 G C 0.552 175.252 174.900 -0.332 0.000 0.979 262 G CA 0.493 45.535 45.100 -0.097 0.000 0.663 262 G HN 0.672 nan 8.290 nan 0.000 0.533 263 N N 0.475 118.946 118.700 -0.382 0.000 2.678 263 N HA 0.309 5.049 4.740 0.000 0.000 0.231 263 N C 1.309 176.443 175.510 -0.627 0.000 1.038 263 N CA -0.406 52.432 53.050 -0.353 0.000 0.932 263 N CB 0.336 38.739 38.487 -0.139 0.000 1.176 263 N HN 0.373 nan 8.380 nan 0.000 0.511 264 K N 1.358 121.266 120.400 -0.819 0.000 2.585 264 K HA -0.047 4.273 4.320 0.000 0.000 0.194 264 K C 0.780 177.229 176.600 -0.250 0.000 1.037 264 K CA 0.789 56.493 56.287 -0.972 0.000 0.964 264 K CB 0.386 32.477 32.500 -0.680 0.000 0.787 264 K HN 0.414 nan 8.250 nan 0.000 0.488 265 K N 0.660 120.983 120.400 -0.129 0.000 2.426 265 K HA -0.015 4.305 4.320 0.000 0.000 0.193 265 K C 0.663 177.305 176.600 0.070 0.000 1.028 265 K CA 0.521 56.818 56.287 0.018 0.000 1.047 265 K CB 0.452 32.912 32.500 -0.067 0.000 0.821 265 K HN 0.194 nan 8.250 nan 0.000 0.513 266 T N -1.107 113.527 114.554 0.134 0.000 2.918 266 T HA 0.541 4.891 4.350 0.000 0.000 0.286 266 T C -0.636 174.344 174.700 0.467 0.000 1.026 266 T CA -0.822 61.386 62.100 0.181 0.000 1.031 266 T CB 1.078 70.040 68.868 0.157 0.000 1.046 266 T HN 0.153 nan 8.240 nan 0.000 0.479 267 Y N -1.527 119.033 120.300 0.434 0.000 2.662 267 Y HA 0.738 5.288 4.550 0.000 0.000 0.334 267 Y C -0.790 175.143 175.900 0.054 0.000 1.185 267 Y CA -1.950 56.310 58.100 0.268 0.000 1.074 267 Y CB 0.513 39.129 38.460 0.259 0.000 1.330 267 Y HN 0.966 nan 8.280 nan 0.000 0.458 268 A N 2.572 125.512 122.820 0.199 0.000 2.316 268 A HA 0.851 5.172 4.320 0.000 0.000 0.284 268 A C -0.360 177.299 177.584 0.126 0.000 1.115 268 A CA -0.695 51.381 52.037 0.065 0.000 0.812 268 A CB 0.926 19.913 19.000 -0.021 0.000 1.064 268 A HN 0.826 nan 8.150 nan 0.000 0.489 269 R N 0.277 120.808 120.500 0.052 0.000 2.698 269 R HA 0.544 4.884 4.340 0.000 0.000 0.275 269 R C -0.687 175.614 176.300 0.003 0.000 1.001 269 R CA -0.201 55.924 56.100 0.041 0.000 0.896 269 R CB 1.877 32.227 30.300 0.083 0.000 1.218 269 R HN 0.864 nan 8.270 nan 0.000 0.462 270 T N 0.191 114.746 114.554 0.001 0.000 2.918 270 T HA 0.634 4.984 4.350 0.000 0.000 0.283 270 T C 0.390 175.176 174.700 0.143 0.000 1.001 270 T CA -0.770 61.377 62.100 0.078 0.000 1.041 270 T CB 1.630 70.413 68.868 -0.143 0.000 1.028 270 T HN 0.629 nan 8.240 nan 0.000 0.511 271 A N 1.899 124.907 122.820 0.313 0.000 2.386 271 A HA 0.573 4.893 4.320 0.000 0.000 0.248 271 A C 0.502 178.132 177.584 0.077 0.000 1.082 271 A CA -0.651 51.409 52.037 0.038 0.000 0.789 271 A CB -0.052 18.858 19.000 -0.150 0.000 1.025 271 A HN 0.820 nan 8.150 nan 0.000 0.490 272 S N 0.683 116.376 115.700 -0.010 0.000 2.565 272 S HA 0.325 4.795 4.470 0.000 0.000 0.290 272 S C -0.325 174.326 174.600 0.085 0.000 1.150 272 S CA -0.574 57.669 58.200 0.072 0.000 1.058 272 S CB 1.099 64.374 63.200 0.124 0.000 1.032 272 S HN 0.717 nan 8.310 nan 0.000 0.510 273 E N 1.228 121.509 120.200 0.135 0.000 2.316 273 E HA 0.144 4.494 4.350 0.000 0.000 0.275 273 E C -0.352 176.385 176.600 0.228 0.000 1.029 273 E CA -0.066 56.410 56.400 0.128 0.000 0.871 273 E CB 0.402 30.182 29.700 0.133 0.000 1.022 273 E HN 0.491 nan 8.360 nan 0.000 0.418 274 F N 1.118 120.915 119.950 -0.256 0.000 2.453 274 F HA 0.304 4.831 4.527 0.000 0.000 0.284 274 F C 1.205 176.711 175.800 -0.490 0.000 1.065 274 F CA 0.943 58.673 58.000 -0.450 0.000 1.411 274 F CB 0.403 38.953 39.000 -0.749 0.000 1.131 274 F HN 0.645 nan 8.300 nan 0.000 0.582 275 G N -1.573 107.129 108.800 -0.164 0.000 2.369 275 G HA2 0.146 4.106 3.960 0.000 0.000 0.293 275 G HA3 0.146 4.106 3.960 0.000 0.000 0.293 275 G C -2.173 172.845 174.900 0.196 0.000 1.301 275 G CA -0.947 44.169 45.100 0.026 0.000 0.913 275 G HN -0.012 nan 8.290 nan 0.000 0.540 276 Y N 0.283 120.711 120.300 0.213 0.000 2.352 276 Y HA 0.766 5.317 4.550 0.000 0.000 0.326 276 Y C 0.059 176.160 175.900 0.334 0.000 1.166 276 Y CA -0.665 57.567 58.100 0.220 0.000 1.182 276 Y CB 1.391 39.928 38.460 0.128 0.000 1.216 276 Y HN 0.872 nan 8.280 nan 0.000 0.474 277 L N 4.322 125.216 121.223 -0.548 0.000 2.431 277 L HA 0.775 5.116 4.340 0.000 0.000 0.266 277 L C -3.150 173.323 176.870 -0.663 0.000 0.978 277 L CA -2.410 52.243 54.840 -0.311 0.000 0.822 277 L CB 1.931 44.023 42.059 0.055 0.000 1.310 277 L HN 0.366 nan 8.230 nan 0.000 0.409 278 P HA 0.142 nan 4.420 nan 0.000 0.272 278 P C 0.679 177.757 177.300 -0.370 0.000 1.223 278 P CA -0.487 62.418 63.100 -0.324 0.000 0.784 278 P CB 0.745 32.303 31.700 -0.236 0.000 0.923 279 L N 3.051 124.033 121.223 -0.400 0.000 2.021 279 L HA -0.254 4.086 4.340 0.000 0.000 0.215 279 L C 2.109 178.752 176.870 -0.378 0.000 1.074 279 L CA 2.019 56.559 54.840 -0.499 0.000 0.760 279 L CB -1.386 40.428 42.059 -0.408 0.000 0.889 279 L HN 0.550 nan 8.230 nan 0.000 0.433 280 E N -2.360 117.666 120.200 -0.289 0.000 2.267 280 E HA -0.265 4.085 4.350 0.000 0.000 0.197 280 E C 1.217 177.725 176.600 -0.153 0.000 0.998 280 E CA 1.572 57.846 56.400 -0.210 0.000 0.830 280 E CB -0.505 29.021 29.700 -0.290 0.000 0.751 280 E HN 0.620 nan 8.360 nan 0.000 0.491 281 H N 0.365 119.378 119.070 -0.094 0.000 2.551 281 H HA 0.169 4.725 4.556 0.000 0.000 0.271 281 H C 1.552 176.841 175.328 -0.065 0.000 0.984 281 H CA 0.771 56.772 56.048 -0.078 0.000 1.164 281 H CB 0.207 29.907 29.762 -0.103 0.000 1.437 281 H HN 0.160 nan 8.280 nan 0.000 0.550 282 T N 1.702 116.239 114.554 -0.028 0.000 2.592 282 T HA -0.184 4.167 4.350 0.000 0.000 0.267 282 T C 2.296 176.948 174.700 -0.079 0.000 1.060 282 T CA 1.400 63.431 62.100 -0.114 0.000 1.167 282 T CB -0.329 68.252 68.868 -0.478 0.000 0.863 282 T HN 0.271 nan 8.240 nan 0.000 0.431 283 L N 0.521 121.695 121.223 -0.081 0.000 2.141 283 L HA -0.027 4.314 4.340 0.000 0.000 0.209 283 L C 3.068 179.871 176.870 -0.113 0.000 1.094 283 L CA 1.063 55.748 54.840 -0.258 0.000 0.763 283 L CB -0.758 40.983 42.059 -0.530 0.000 0.908 283 L HN 0.276 nan 8.230 nan 0.000 0.437 284 A N -0.191 122.623 122.820 -0.010 0.000 1.898 284 A HA -0.114 4.206 4.320 0.000 0.000 0.216 284 A C 2.343 179.964 177.584 0.062 0.000 1.181 284 A CA 1.489 53.547 52.037 0.036 0.000 0.620 284 A CB -0.663 18.344 19.000 0.011 0.000 0.819 284 A HN 0.175 nan 8.150 nan 0.000 0.442 285 V N -0.197 119.773 119.914 0.093 0.000 2.358 285 V HA -0.199 3.921 4.120 0.000 0.000 0.246 285 V C 3.056 179.297 176.094 0.245 0.000 1.047 285 V CA 1.780 64.184 62.300 0.174 0.000 1.035 285 V CB -1.130 30.851 31.823 0.263 0.000 0.658 285 V HN 0.605 nan 8.190 nan 0.000 0.452 286 A N -0.451 122.535 122.820 0.278 0.000 1.883 286 A HA -0.299 4.021 4.320 0.000 0.000 0.217 286 A C 2.276 179.975 177.584 0.192 0.000 1.186 286 A CA 2.176 54.408 52.037 0.326 0.000 0.624 286 A CB -0.543 18.607 19.000 0.250 0.000 0.822 286 A HN 0.613 nan 8.150 nan 0.000 0.444 287 E N -0.374 119.935 120.200 0.182 0.000 2.077 287 E HA -0.110 4.240 4.350 0.000 0.000 0.193 287 E C 2.159 178.770 176.600 0.018 0.000 0.989 287 E CA 0.937 57.403 56.400 0.110 0.000 0.800 287 E CB -0.234 29.585 29.700 0.198 0.000 0.746 287 E HN 0.555 nan 8.360 nan 0.000 0.452 288 A N 0.355 123.201 122.820 0.043 0.000 1.933 288 A HA -0.127 4.193 4.320 0.000 0.000 0.218 288 A C 2.355 179.930 177.584 -0.015 0.000 1.175 288 A CA 1.286 53.320 52.037 -0.004 0.000 0.628 288 A CB -0.504 18.510 19.000 0.022 0.000 0.814 288 A HN 0.219 nan 8.150 nan 0.000 0.444 289 V N -0.545 119.421 119.914 0.087 0.000 2.358 289 V HA -0.195 3.925 4.120 0.000 0.000 0.246 289 V C 2.566 178.675 176.094 0.025 0.000 1.047 289 V CA 1.841 64.248 62.300 0.178 0.000 1.035 289 V CB -0.596 31.386 31.823 0.265 0.000 0.658 289 V HN 0.367 nan 8.190 nan 0.000 0.452 290 V N 0.979 120.784 119.914 -0.182 0.000 2.343 290 V HA -0.257 3.863 4.120 0.000 0.000 0.247 290 V C 2.810 178.739 176.094 -0.275 0.000 1.051 290 V CA 2.619 64.638 62.300 -0.469 0.000 1.036 290 V CB -1.086 30.436 31.823 -0.501 0.000 0.654 290 V HN 0.839 nan 8.190 nan 0.000 0.451 291 T N -3.248 111.189 114.554 -0.195 0.000 2.857 291 T HA -0.177 4.173 4.350 0.000 0.000 0.266 291 T C 1.818 176.374 174.700 -0.240 0.000 1.048 291 T CA 1.826 63.821 62.100 -0.175 0.000 1.139 291 T CB -0.677 68.108 68.868 -0.138 0.000 0.874 291 T HN 0.421 nan 8.240 nan 0.000 0.455 292 T N 1.848 116.186 114.554 -0.360 0.000 2.746 292 T HA -0.127 4.223 4.350 0.000 0.000 0.267 292 T C 2.037 176.412 174.700 -0.542 0.000 1.039 292 T CA 1.653 63.308 62.100 -0.741 0.000 1.142 292 T CB -0.421 67.778 68.868 -1.115 0.000 0.866 292 T HN 0.467 nan 8.240 nan 0.000 0.444 293 Q N 1.690 121.412 119.800 -0.131 0.000 2.079 293 Q HA -0.021 4.320 4.340 0.000 0.000 0.200 293 Q C 2.269 178.330 176.000 0.101 0.000 0.974 293 Q CA 1.554 57.461 55.803 0.172 0.000 0.840 293 Q CB -0.407 28.527 28.738 0.327 0.000 0.898 293 Q HN 0.459 nan 8.270 nan 0.000 0.430 294 R N -0.138 120.359 120.500 -0.006 0.000 2.083 294 R HA -0.173 4.167 4.340 0.000 0.000 0.237 294 R C 1.060 177.403 176.300 0.072 0.000 1.137 294 R CA 1.984 58.093 56.100 0.016 0.000 0.951 294 R CB -0.331 29.945 30.300 -0.041 0.000 0.851 294 R HN 0.342 nan 8.270 nan 0.000 0.434 295 D N -0.701 119.724 120.400 0.042 0.000 2.123 295 D HA -0.141 4.499 4.640 0.000 0.000 0.200 295 D C 1.542 178.059 176.300 0.362 0.000 0.976 295 D CA 0.941 55.032 54.000 0.151 0.000 0.831 295 D CB -0.269 40.595 40.800 0.107 0.000 0.974 295 D HN 0.377 nan 8.370 nan 0.000 0.469 296 W N 1.807 123.125 121.300 0.030 0.000 3.077 296 W HA 0.348 5.008 4.660 0.000 0.000 0.266 296 W C 1.234 177.818 176.519 0.108 0.000 1.300 296 W CA -0.810 56.571 57.345 0.059 0.000 1.586 296 W CB -0.891 28.599 29.460 0.051 0.000 1.103 296 W HN -0.222 nan 8.180 nan 0.000 0.652 297 G N 1.708 110.707 108.800 0.331 0.000 2.484 297 G HA2 -0.132 3.828 3.960 0.000 0.000 0.235 297 G HA3 -0.132 3.828 3.960 0.000 0.000 0.235 297 G C 0.296 175.311 174.900 0.191 0.000 1.282 297 G CA -0.411 44.843 45.100 0.257 0.000 0.857 297 G HN -0.052 nan 8.290 nan 0.000 0.571 298 N N 0.903 119.699 118.700 0.160 0.000 2.414 298 N HA -0.039 4.701 4.740 0.000 0.000 0.268 298 N C 1.326 176.889 175.510 0.088 0.000 1.286 298 N CA -0.220 52.891 53.050 0.102 0.000 0.896 298 N CB 0.492 39.017 38.487 0.063 0.000 1.093 298 N HN 0.380 nan 8.380 nan 0.000 0.480 299 R N 2.314 122.859 120.500 0.074 0.000 2.276 299 R HA 0.012 4.352 4.340 0.000 0.000 0.203 299 R C 1.041 177.368 176.300 0.044 0.000 1.017 299 R CA 0.626 56.765 56.100 0.066 0.000 1.010 299 R CB -0.181 30.154 30.300 0.058 0.000 0.900 299 R HN 0.570 nan 8.270 nan 0.000 0.469 300 T N -0.169 114.403 114.554 0.031 0.000 3.031 300 T HA -0.010 4.340 4.350 0.000 0.000 0.236 300 T C 0.335 175.041 174.700 0.009 0.000 1.005 300 T CA 0.253 62.362 62.100 0.015 0.000 1.230 300 T CB -0.031 68.839 68.868 0.004 0.000 0.913 300 T HN 0.063 nan 8.240 nan 0.000 0.419 301 D N 0.589 120.987 120.400 -0.005 0.000 2.232 301 D HA 0.299 4.939 4.640 0.000 0.000 0.242 301 D C 1.045 177.336 176.300 -0.014 0.000 1.093 301 D CA -0.591 53.397 54.000 -0.021 0.000 0.845 301 D CB 1.328 42.095 40.800 -0.055 0.000 1.124 301 D HN 0.080 nan 8.370 nan 0.000 0.467 302 R N 3.098 123.598 120.500 0.001 0.000 2.120 302 R HA -0.092 4.248 4.340 0.000 0.000 0.234 302 R C 0.841 177.141 176.300 -0.001 0.000 1.123 302 R CA 1.367 57.479 56.100 0.021 0.000 0.975 302 R CB 0.093 30.412 30.300 0.032 0.000 0.866 302 R HN 0.318 nan 8.270 nan 0.000 0.446 303 K N -0.053 120.317 120.400 -0.050 0.000 2.569 303 K HA 0.008 4.328 4.320 0.000 0.000 0.193 303 K C 0.764 177.197 176.600 -0.278 0.000 1.026 303 K CA 0.526 56.757 56.287 -0.093 0.000 1.093 303 K CB 0.033 32.469 32.500 -0.106 0.000 0.849 303 K HN 0.282 nan 8.250 nan 0.000 0.509 304 N N -0.124 118.418 118.700 -0.264 0.000 2.081 304 N HA 0.103 4.843 4.740 0.000 0.000 0.230 304 N C 0.455 175.940 175.510 -0.041 0.000 1.351 304 N CA 0.121 52.862 53.050 -0.515 0.000 0.840 304 N CB 0.783 39.019 38.487 -0.419 0.000 1.189 304 N HN 0.124 nan 8.380 nan 0.000 0.503 305 A N 0.609 123.478 122.820 0.081 0.000 2.218 305 A HA 0.094 4.414 4.320 0.000 0.000 0.209 305 A C 1.043 178.758 177.584 0.220 0.000 1.168 305 A CA 0.320 52.448 52.037 0.153 0.000 0.804 305 A CB 0.007 19.077 19.000 0.116 0.000 0.834 305 A HN 0.161 nan 8.150 nan 0.000 0.482 306 K N 0.038 120.613 120.400 0.291 0.000 2.319 306 K HA 0.232 4.552 4.320 0.000 0.000 0.265 306 K C 1.159 177.858 176.600 0.166 0.000 1.000 306 K CA 0.782 57.187 56.287 0.197 0.000 0.943 306 K CB 0.404 32.984 32.500 0.133 0.000 0.950 306 K HN 0.152 nan 8.250 nan 0.000 0.485 307 T N 3.242 117.849 114.554 0.089 0.000 2.699 307 T HA -0.232 4.118 4.350 0.000 0.000 0.268 307 T C 1.308 175.985 174.700 -0.038 0.000 1.036 307 T CA 2.042 64.180 62.100 0.063 0.000 1.147 307 T CB -0.294 68.561 68.868 -0.021 0.000 0.862 307 T HN 0.743 nan 8.240 nan 0.000 0.446 308 K N 0.403 120.708 120.400 -0.159 0.000 2.160 308 K HA -0.191 4.129 4.320 0.000 0.000 0.206 308 K C 1.732 178.260 176.600 -0.120 0.000 1.047 308 K CA 1.663 57.830 56.287 -0.200 0.000 0.930 308 K CB -0.550 31.756 32.500 -0.322 0.000 0.720 308 K HN 0.348 nan 8.250 nan 0.000 0.450 309 Y N 2.203 122.552 120.300 0.081 0.000 2.314 309 Y HA -0.007 4.543 4.550 0.000 0.000 0.294 309 Y C 2.717 178.716 175.900 0.164 0.000 1.119 309 Y CA 1.194 59.362 58.100 0.114 0.000 1.179 309 Y CB -0.587 37.891 38.460 0.029 0.000 1.025 309 Y HN 0.069 nan 8.280 nan 0.000 0.541 310 T N 0.797 115.549 114.554 0.330 0.000 2.708 310 T HA -0.176 4.174 4.350 0.000 0.000 0.266 310 T C 2.139 177.055 174.700 0.361 0.000 1.037 310 T CA 1.347 63.669 62.100 0.371 0.000 1.146 310 T CB -0.639 68.515 68.868 0.477 0.000 0.865 310 T HN 0.207 nan 8.240 nan 0.000 0.435 311 L N 0.831 122.190 121.223 0.227 0.000 2.042 311 L HA -0.121 4.219 4.340 0.000 0.000 0.210 311 L C 2.856 179.839 176.870 0.188 0.000 1.076 311 L CA 1.267 56.204 54.840 0.162 0.000 0.749 311 L CB -0.450 41.599 42.059 -0.017 0.000 0.893 311 L HN 0.229 nan 8.230 nan 0.000 0.432 312 E N -0.540 119.776 120.200 0.193 0.000 2.208 312 E HA -0.161 4.189 4.350 0.000 0.000 0.193 312 E C 2.150 178.859 176.600 0.182 0.000 0.988 312 E CA 0.624 57.134 56.400 0.183 0.000 0.828 312 E CB 0.005 29.853 29.700 0.247 0.000 0.763 312 E HN 0.412 nan 8.360 nan 0.000 0.478 313 R N 0.635 121.261 120.500 0.210 0.000 2.055 313 R HA -0.066 4.275 4.340 0.000 0.000 0.226 313 R C 2.402 178.778 176.300 0.128 0.000 1.135 313 R CA 1.395 57.593 56.100 0.163 0.000 0.959 313 R CB 0.128 30.530 30.300 0.171 0.000 0.854 313 R HN 0.159 nan 8.270 nan 0.000 0.431 314 V N -2.854 117.167 119.914 0.178 0.000 2.992 314 V HA 0.381 4.501 4.120 0.000 0.000 0.250 314 V C 0.592 176.786 176.094 0.167 0.000 1.090 314 V CA 0.640 63.021 62.300 0.136 0.000 1.101 314 V CB 0.052 31.971 31.823 0.159 0.000 0.743 314 V HN 0.458 nan 8.190 nan 0.000 0.468 315 G N -0.583 108.339 108.800 0.204 0.000 2.911 315 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 315 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 315 G C -0.167 174.853 174.900 0.201 0.000 1.136 315 G CA -0.369 44.828 45.100 0.162 0.000 0.764 315 G HN 0.585 nan 8.290 nan 0.000 0.626 316 V N 1.875 121.867 119.914 0.129 0.000 2.282 316 V HA -0.191 3.929 4.120 0.000 0.000 0.249 316 V C 2.728 178.807 176.094 -0.026 0.000 1.057 316 V CA 2.770 65.118 62.300 0.081 0.000 1.032 316 V CB -0.394 31.457 31.823 0.046 0.000 0.645 316 V HN 0.797 nan 8.190 nan 0.000 0.447 317 E N 0.007 120.202 120.200 -0.009 0.000 2.110 317 E HA -0.155 4.195 4.350 0.000 0.000 0.193 317 E C 2.303 178.933 176.600 0.049 0.000 0.988 317 E CA 1.766 58.146 56.400 -0.033 0.000 0.804 317 E CB -0.729 28.968 29.700 -0.004 0.000 0.745 317 E HN 0.632 nan 8.360 nan 0.000 0.458 318 T N 1.217 115.857 114.554 0.144 0.000 2.737 318 T HA -0.119 4.231 4.350 0.000 0.000 0.265 318 T C 1.642 176.576 174.700 0.391 0.000 1.038 318 T CA 1.028 63.269 62.100 0.234 0.000 1.144 318 T CB -0.437 68.565 68.868 0.224 0.000 0.866 318 T HN 0.093 nan 8.240 nan 0.000 0.434 319 F N 2.118 122.240 119.950 0.286 0.000 2.102 319 F HA 0.006 4.533 4.527 0.000 0.000 0.298 319 F C 2.368 178.191 175.800 0.039 0.000 1.105 319 F CA 1.308 59.462 58.000 0.258 0.000 1.239 319 F CB -0.212 38.978 39.000 0.316 0.000 0.991 319 F HN -0.040 nan 8.300 nan 0.000 0.474 320 K N 0.261 120.706 120.400 0.074 0.000 2.032 320 K HA -0.208 4.112 4.320 0.000 0.000 0.209 320 K C 2.223 178.852 176.600 0.049 0.000 1.048 320 K CA 1.411 57.545 56.287 -0.256 0.000 0.927 320 K CB -0.493 31.584 32.500 -0.706 0.000 0.712 320 K HN 0.294 nan 8.250 nan 0.000 0.441 321 A N 1.091 123.944 122.820 0.054 0.000 1.908 321 A HA -0.219 4.101 4.320 0.000 0.000 0.218 321 A C 1.987 179.611 177.584 0.066 0.000 1.181 321 A CA 2.034 54.118 52.037 0.077 0.000 0.627 321 A CB -0.601 18.448 19.000 0.082 0.000 0.818 321 A HN 0.531 nan 8.150 nan 0.000 0.445 322 E N -0.168 120.058 120.200 0.043 0.000 2.106 322 E HA -0.095 4.255 4.350 0.000 0.000 0.192 322 E C 1.789 178.328 176.600 -0.102 0.000 0.984 322 E CA 1.397 57.758 56.400 -0.065 0.000 0.806 322 E CB -0.387 29.137 29.700 -0.294 0.000 0.750 322 E HN 0.234 nan 8.360 nan 0.000 0.458 323 V N 0.976 120.875 119.914 -0.025 0.000 2.407 323 V HA -0.232 3.888 4.120 0.000 0.000 0.248 323 V C 2.046 178.183 176.094 0.071 0.000 1.055 323 V CA 2.177 64.531 62.300 0.090 0.000 1.049 323 V CB -0.468 31.597 31.823 0.404 0.000 0.662 323 V HN 0.318 nan 8.190 nan 0.000 0.455 324 E N -0.287 119.962 120.200 0.083 0.000 2.072 324 E HA -0.224 4.126 4.350 0.000 0.000 0.191 324 E C 2.448 179.000 176.600 -0.081 0.000 0.985 324 E CA 1.032 57.392 56.400 -0.066 0.000 0.801 324 E CB -0.187 29.503 29.700 -0.016 0.000 0.750 324 E HN 0.425 nan 8.360 nan 0.000 0.452 325 R N 1.056 121.533 120.500 -0.037 0.000 2.073 325 R HA -0.104 4.237 4.340 0.000 0.000 0.234 325 R C 2.265 178.532 176.300 -0.054 0.000 1.134 325 R CA 1.294 57.371 56.100 -0.039 0.000 0.952 325 R CB 0.063 30.355 30.300 -0.012 0.000 0.850 325 R HN 0.060 nan 8.270 nan 0.000 0.433 326 R N -0.451 120.012 120.500 -0.062 0.000 2.090 326 R HA -0.020 4.321 4.340 0.000 0.000 0.228 326 R C 2.227 178.489 176.300 -0.064 0.000 1.110 326 R CA 1.173 57.234 56.100 -0.065 0.000 0.973 326 R CB -0.192 30.056 30.300 -0.087 0.000 0.869 326 R HN 0.217 nan 8.270 nan 0.000 0.440 327 A N 0.224 122.996 122.820 -0.081 0.000 1.968 327 A HA 0.100 4.421 4.320 0.000 0.000 0.217 327 A C 1.542 179.032 177.584 -0.158 0.000 1.169 327 A CA 1.239 53.211 52.037 -0.109 0.000 0.638 327 A CB -0.272 18.637 19.000 -0.150 0.000 0.812 327 A HN 0.471 nan 8.150 nan 0.000 0.446 328 G N -0.954 107.748 108.800 -0.163 0.000 2.142 328 G HA2 -0.161 3.799 3.960 0.000 0.000 0.225 328 G HA3 -0.161 3.799 3.960 0.000 0.000 0.225 328 G C 0.095 174.840 174.900 -0.257 0.000 1.015 328 G CA 0.428 45.429 45.100 -0.164 0.000 0.716 328 G HN 1.576 nan 8.290 nan 0.000 0.508 329 I N -4.367 116.011 120.570 -0.320 0.000 3.264 329 I HA 0.919 5.089 4.170 0.000 0.000 0.315 329 I C -0.750 175.178 176.117 -0.315 0.000 1.154 329 I CA -1.721 59.337 61.300 -0.403 0.000 0.962 329 I CB 1.969 39.579 38.000 -0.649 0.000 1.265 329 I HN -0.121 nan 8.210 nan 0.000 0.463 330 K N 2.533 122.785 120.400 -0.247 0.000 2.463 330 K HA 0.460 4.780 4.320 0.000 0.000 0.255 330 K C -1.582 174.963 176.600 -0.093 0.000 0.942 330 K CA -0.564 55.646 56.287 -0.128 0.000 0.814 330 K CB 1.872 34.356 32.500 -0.027 0.000 1.122 330 K HN 0.387 nan 8.250 nan 0.000 0.425 331 F N 2.076 122.055 119.950 0.048 0.000 2.563 331 F HA 0.024 4.551 4.527 0.000 0.000 0.363 331 F C 1.322 177.186 175.800 0.107 0.000 1.123 331 F CA 0.441 58.492 58.000 0.085 0.000 1.307 331 F CB 0.439 39.493 39.000 0.091 0.000 1.115 331 F HN 0.390 nan 8.300 nan 0.000 0.592 332 E N 3.672 124.096 120.200 0.374 0.000 2.280 332 E HA 0.299 4.649 4.350 0.000 0.000 0.261 332 E C -2.294 174.473 176.600 0.279 0.000 1.088 332 E CA -1.959 54.617 56.400 0.293 0.000 0.915 332 E CB 0.515 30.428 29.700 0.355 0.000 1.141 332 E HN 0.252 nan 8.360 nan 0.000 0.433 333 P HA -0.015 nan 4.420 nan 0.000 0.269 333 P C -0.410 176.981 177.300 0.151 0.000 1.215 333 P CA -0.050 63.130 63.100 0.133 0.000 0.780 333 P CB 0.415 32.160 31.700 0.075 0.000 0.898 334 I N 2.750 123.404 120.570 0.140 0.000 2.775 334 I HA -0.041 4.129 4.170 0.000 0.000 0.290 334 I C 1.242 177.420 176.117 0.101 0.000 1.203 334 I CA 0.680 62.077 61.300 0.161 0.000 1.433 334 I CB -0.205 37.899 38.000 0.174 0.000 1.354 334 I HN 0.279 nan 8.210 nan 0.000 0.579 335 R N 6.729 127.277 120.500 0.081 0.000 2.404 335 R HA 0.360 4.701 4.340 0.000 0.000 0.291 335 R C -2.275 174.099 176.300 0.123 0.000 1.025 335 R CA -1.847 54.243 56.100 -0.017 0.000 0.991 335 R CB 0.376 30.576 30.300 -0.166 0.000 1.053 335 R HN 0.285 nan 8.270 nan 0.000 0.479 336 P HA -0.076 nan 4.420 nan 0.000 0.264 336 P C -1.212 176.180 177.300 0.152 0.000 1.183 336 P CA 0.705 63.849 63.100 0.073 0.000 0.763 336 P CB 0.169 31.868 31.700 -0.002 0.000 0.807 337 Y N -0.366 119.868 120.300 -0.109 0.000 2.565 337 Y HA 0.691 5.241 4.550 0.000 0.000 0.330 337 Y C -1.359 174.368 175.900 -0.289 0.000 1.150 337 Y CA -1.391 56.594 58.100 -0.191 0.000 1.055 337 Y CB 1.156 39.490 38.460 -0.209 0.000 1.337 337 Y HN 0.390 nan 8.280 nan 0.000 0.457 338 E N 2.270 122.200 120.200 -0.451 0.000 2.413 338 E HA 0.699 5.049 4.350 0.000 0.000 0.277 338 E C -2.057 174.286 176.600 -0.428 0.000 0.958 338 E CA -0.783 55.320 56.400 -0.496 0.000 0.779 338 E CB 2.352 31.915 29.700 -0.227 0.000 1.278 338 E HN 0.380 nan 8.360 nan 0.000 0.456 339 F N 0.137 120.121 119.950 0.057 0.000 2.522 339 F HA 0.484 5.012 4.527 0.000 0.000 0.324 339 F C 1.141 176.993 175.800 0.087 0.000 1.077 339 F CA -0.766 57.300 58.000 0.109 0.000 0.944 339 F CB 2.364 41.441 39.000 0.129 0.000 1.175 339 F HN 0.675 nan 8.300 nan 0.000 0.468 340 T N -2.052 112.692 114.554 0.317 0.000 2.975 340 T HA 0.625 4.976 4.350 0.000 0.000 0.257 340 T C 0.486 175.311 174.700 0.208 0.000 1.003 340 T CA 0.232 62.457 62.100 0.207 0.000 0.932 340 T CB 0.286 69.243 68.868 0.148 0.000 1.087 340 T HN 0.901 nan 8.240 nan 0.000 0.512 341 G N 0.174 109.110 108.800 0.227 0.000 2.441 341 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 341 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 341 G C -0.890 174.076 174.900 0.109 0.000 1.393 341 G CA -0.941 44.261 45.100 0.170 0.000 0.796 341 G HN 0.013 nan 8.290 nan 0.000 0.494 342 R N -0.909 119.630 120.500 0.065 0.000 2.541 342 R HA 0.265 4.605 4.340 0.000 0.000 0.332 342 R C 1.058 177.357 176.300 -0.001 0.000 0.951 342 R CA 0.174 56.281 56.100 0.010 0.000 1.136 342 R CB 1.590 31.885 30.300 -0.009 0.000 1.449 342 R HN 0.658 nan 8.270 nan 0.000 0.531 343 G N 0.471 109.272 108.800 0.001 0.000 2.537 343 G HA2 0.154 4.114 3.960 0.000 0.000 0.273 343 G HA3 0.154 4.114 3.960 0.000 0.000 0.273 343 G C -0.449 174.437 174.900 -0.023 0.000 1.189 343 G CA -0.368 44.715 45.100 -0.029 0.000 0.881 343 G HN -0.084 nan 8.290 nan 0.000 0.535 344 D N -0.592 119.793 120.400 -0.026 0.000 2.398 344 D HA 0.245 4.885 4.640 0.000 0.000 0.247 344 D C 0.454 176.737 176.300 -0.028 0.000 1.227 344 D CA 0.129 54.107 54.000 -0.037 0.000 0.980 344 D CB 0.853 41.636 40.800 -0.029 0.000 1.106 344 D HN 0.229 nan 8.370 nan 0.000 0.493 345 R N 0.998 121.474 120.500 -0.040 0.000 2.666 345 R HA 0.277 4.617 4.340 0.000 0.000 0.275 345 R C -0.293 176.002 176.300 -0.008 0.000 1.266 345 R CA -0.693 55.406 56.100 -0.003 0.000 1.401 345 R CB 0.347 30.643 30.300 -0.007 0.000 1.145 345 R HN 0.245 nan 8.270 nan 0.000 0.581 346 I N 2.156 122.720 120.570 -0.009 0.000 2.683 346 I HA 0.086 4.256 4.170 0.000 0.000 0.286 346 I C 1.405 177.504 176.117 -0.029 0.000 1.175 346 I CA 1.182 62.467 61.300 -0.025 0.000 1.429 346 I CB -0.237 37.754 38.000 -0.015 0.000 1.371 346 I HN 0.854 nan 8.210 nan 0.000 0.569 347 G N 6.676 115.416 108.800 -0.100 0.000 2.472 347 G HA2 -0.192 3.768 3.960 0.000 0.000 0.205 347 G HA3 -0.192 3.768 3.960 0.000 0.000 0.205 347 G C -1.300 173.513 174.900 -0.145 0.000 1.270 347 G CA -0.792 44.230 45.100 -0.129 0.000 0.974 347 G HN 0.533 nan 8.290 nan 0.000 0.542 348 W N 0.506 121.875 121.300 0.115 0.000 2.316 348 W HA 0.550 5.211 4.660 0.000 0.000 0.311 348 W C 0.687 177.373 176.519 0.278 0.000 1.217 348 W CA 0.077 57.555 57.345 0.222 0.000 1.199 348 W CB 1.686 31.283 29.460 0.228 0.000 1.202 348 W HN 0.814 nan 8.180 nan 0.000 0.528 349 V N 0.865 121.107 119.914 0.546 0.000 2.789 349 V HA 0.531 4.651 4.120 0.000 0.000 0.311 349 V C -0.613 175.500 176.094 0.032 0.000 1.073 349 V CA -1.926 60.544 62.300 0.283 0.000 0.921 349 V CB 1.677 33.609 31.823 0.183 0.000 1.009 349 V HN 0.505 nan 8.190 nan 0.000 0.426 350 K N 2.557 122.740 120.400 -0.361 0.000 2.339 350 K HA 0.614 4.934 4.320 0.000 0.000 0.286 350 K C 0.610 176.910 176.600 -0.499 0.000 1.050 350 K CA 0.512 56.239 56.287 -0.934 0.000 0.956 350 K CB 0.903 32.890 32.500 -0.855 0.000 0.990 350 K HN 1.122 nan 8.250 nan 0.000 0.475 351 G N 3.922 112.360 108.800 -0.603 0.000 2.882 351 G HA2 0.345 4.305 3.960 0.000 0.000 0.164 351 G HA3 0.345 4.305 3.960 0.000 0.000 0.164 351 G C -0.011 174.754 174.900 -0.225 0.000 1.429 351 G CA -0.749 44.148 45.100 -0.338 0.000 1.059 351 G HN 0.747 nan 8.290 nan 0.000 0.581 352 I N -2.659 117.844 120.570 -0.112 0.000 2.783 352 I HA 0.541 4.712 4.170 0.000 0.000 0.312 352 I C 0.013 176.087 176.117 -0.072 0.000 0.988 352 I CA -0.660 60.603 61.300 -0.062 0.000 1.182 352 I CB 1.413 39.418 38.000 0.009 0.000 1.368 352 I HN 0.522 nan 8.210 nan 0.000 0.511 353 D N 2.081 122.455 120.400 -0.043 0.000 3.798 353 D HA -0.277 4.363 4.640 0.000 0.000 0.150 353 D C 0.238 176.516 176.300 -0.038 0.000 0.953 353 D CA 1.814 55.801 54.000 -0.022 0.000 1.089 353 D CB -0.818 39.983 40.800 0.001 0.000 0.535 353 D HN 1.035 nan 8.370 nan 0.000 0.563 354 D N 1.150 121.549 120.400 -0.001 0.000 2.501 354 D HA 0.082 4.723 4.640 0.000 0.000 0.226 354 D C -0.277 176.080 176.300 0.095 0.000 1.198 354 D CA -0.187 53.844 54.000 0.052 0.000 0.830 354 D CB -0.927 39.925 40.800 0.087 0.000 1.014 354 D HN 0.353 nan 8.370 nan 0.000 0.496 355 N N 0.065 118.741 118.700 -0.039 0.000 2.524 355 N HA 0.339 5.079 4.740 0.000 0.000 0.283 355 N C -0.987 174.342 175.510 -0.302 0.000 1.142 355 N CA -0.381 52.649 53.050 -0.034 0.000 0.984 355 N CB 0.784 39.237 38.487 -0.056 0.000 1.155 355 N HN 0.043 nan 8.380 nan 0.000 0.467 356 W N 0.159 121.374 121.300 -0.143 0.000 2.864 356 W HA 0.360 5.020 4.660 0.000 0.000 0.343 356 W C -0.369 176.140 176.519 -0.016 0.000 1.109 356 W CA -0.523 56.782 57.345 -0.066 0.000 1.192 356 W CB 1.035 30.540 29.460 0.074 0.000 1.426 356 W HN 0.314 nan 8.180 nan 0.000 0.529 357 H N 2.930 122.289 119.070 0.482 0.000 2.547 357 H HA 0.431 4.988 4.556 0.000 0.000 0.342 357 H C -1.167 174.201 175.328 0.068 0.000 1.048 357 H CA -0.956 55.220 56.048 0.213 0.000 1.204 357 H CB 1.975 31.768 29.762 0.051 0.000 1.493 357 H HN 0.224 nan 8.280 nan 0.000 0.511 358 L N 3.475 124.586 121.223 -0.186 0.000 2.277 358 L HA 0.305 4.645 4.340 0.000 0.000 0.284 358 L C -0.218 176.398 176.870 -0.423 0.000 1.028 358 L CA -0.169 54.244 54.840 -0.712 0.000 0.835 358 L CB 0.923 42.161 42.059 -1.367 0.000 1.215 358 L HN 0.466 nan 8.230 nan 0.000 0.425 359 T N 6.424 120.799 114.554 -0.299 0.000 2.771 359 T HA 0.502 4.852 4.350 0.000 0.000 0.291 359 T C -0.012 174.553 174.700 -0.224 0.000 0.954 359 T CA -0.168 61.797 62.100 -0.226 0.000 1.045 359 T CB 0.475 69.262 68.868 -0.135 0.000 0.917 359 T HN 0.408 nan 8.240 nan 0.000 0.484 360 L N 3.718 124.804 121.223 -0.228 0.000 2.282 360 L HA 0.503 4.843 4.340 0.000 0.000 0.288 360 L C -0.080 176.741 176.870 -0.082 0.000 1.033 360 L CA -1.071 53.665 54.840 -0.172 0.000 0.807 360 L CB 0.876 42.791 42.059 -0.240 0.000 1.209 360 L HN 0.601 nan 8.230 nan 0.000 0.423 361 F N 5.470 125.346 119.950 -0.124 0.000 2.472 361 F HA 0.426 4.953 4.527 0.000 0.000 0.364 361 F C -0.259 175.503 175.800 -0.062 0.000 1.090 361 F CA -0.179 57.770 58.000 -0.085 0.000 1.188 361 F CB 0.261 39.219 39.000 -0.070 0.000 1.105 361 F HN 0.220 nan 8.300 nan 0.000 0.536 362 I N 6.259 126.309 120.570 -0.866 0.000 2.411 362 I HA 0.146 4.317 4.170 0.000 0.000 0.284 362 I C -0.328 175.245 176.117 -0.907 0.000 1.012 362 I CA -0.801 60.090 61.300 -0.683 0.000 1.119 362 I CB 1.537 39.361 38.000 -0.294 0.000 1.261 362 I HN 0.597 nan 8.210 nan 0.000 0.448 363 E N 7.052 126.729 120.200 -0.871 0.000 2.498 363 E HA -0.053 4.298 4.350 0.000 0.000 0.252 363 E C 0.293 176.783 176.600 -0.183 0.000 1.025 363 E CA 0.398 56.530 56.400 -0.447 0.000 0.938 363 E CB 0.220 29.879 29.700 -0.067 0.000 0.947 363 E HN 0.580 nan 8.360 nan 0.000 0.478 364 N N 3.355 121.986 118.700 -0.115 0.000 2.815 364 N HA -0.238 4.502 4.740 0.000 0.000 0.247 364 N C 0.736 176.224 175.510 -0.036 0.000 1.030 364 N CA 1.199 54.229 53.050 -0.034 0.000 0.881 364 N CB -1.540 36.954 38.487 0.011 0.000 1.134 364 N HN 0.868 nan 8.380 nan 0.000 0.582 365 G N -0.031 108.712 108.800 -0.095 0.000 2.180 365 G HA2 -0.400 3.560 3.960 0.000 0.000 0.263 365 G HA3 -0.400 3.560 3.960 0.000 0.000 0.263 365 G C 0.155 175.072 174.900 0.027 0.000 0.989 365 G CA 0.914 45.988 45.100 -0.045 0.000 0.692 365 G HN 0.599 nan 8.290 nan 0.000 0.526 366 R N 0.495 121.021 120.500 0.044 0.000 2.248 366 R HA 0.570 4.910 4.340 0.000 0.000 0.337 366 R C 0.277 176.658 176.300 0.136 0.000 1.085 366 R CA -0.710 55.456 56.100 0.111 0.000 0.934 366 R CB -0.240 30.147 30.300 0.145 0.000 1.034 366 R HN 0.285 nan 8.270 nan 0.000 0.465 367 I N 6.218 126.860 120.570 0.119 0.000 2.291 367 I HA 0.252 4.422 4.170 0.000 0.000 0.290 367 I C -0.753 175.383 176.117 0.031 0.000 1.050 367 I CA -0.508 60.858 61.300 0.109 0.000 1.245 367 I CB 0.699 38.808 38.000 0.181 0.000 1.405 367 I HN 0.416 nan 8.210 nan 0.000 0.478 368 L N 6.113 127.275 121.223 -0.102 0.000 2.540 368 L HA 0.505 4.845 4.340 0.000 0.000 0.256 368 L C -1.359 175.208 176.870 -0.504 0.000 1.001 368 L CA -0.469 54.173 54.840 -0.330 0.000 0.843 368 L CB 2.214 43.967 42.059 -0.510 0.000 1.436 368 L HN 0.251 nan 8.230 nan 0.000 0.410 369 D N 1.946 122.124 120.400 -0.369 0.000 2.295 369 D HA 0.366 5.006 4.640 0.000 0.000 0.248 369 D C -1.176 174.922 176.300 -0.336 0.000 1.154 369 D CA 0.661 54.518 54.000 -0.239 0.000 0.857 369 D CB 0.368 41.111 40.800 -0.096 0.000 1.117 369 D HN 0.231 nan 8.370 nan 0.000 0.468 370 Y N 1.782 122.106 120.300 0.040 0.000 2.496 370 Y HA 0.368 4.918 4.550 0.000 0.000 0.331 370 Y C -1.799 174.119 175.900 0.031 0.000 1.140 370 Y CA -2.744 55.379 58.100 0.037 0.000 1.166 370 Y CB 0.783 39.265 38.460 0.036 0.000 1.249 370 Y HN 0.216 nan 8.280 nan 0.000 0.479 371 P HA 0.113 nan 4.420 nan 0.000 0.262 371 P C 0.013 177.376 177.300 0.106 0.000 1.199 371 P CA 1.592 64.761 63.100 0.115 0.000 0.763 371 P CB 0.476 32.233 31.700 0.096 0.000 0.790 372 A N 3.567 126.435 122.820 0.080 0.000 3.383 372 A HA -0.254 4.067 4.320 0.000 0.000 0.264 372 A C 0.576 178.206 177.584 0.078 0.000 1.154 372 A CA 1.017 53.093 52.037 0.066 0.000 1.179 372 A CB -2.034 16.997 19.000 0.052 0.000 1.133 372 A HN 0.614 nan 8.150 nan 0.000 0.933 373 R N -0.530 120.040 120.500 0.116 0.000 2.644 373 R HA 0.277 4.617 4.340 0.000 0.000 0.271 373 R C -2.971 173.410 176.300 0.136 0.000 1.687 373 R CA -1.136 55.043 56.100 0.132 0.000 1.655 373 R CB 1.481 31.885 30.300 0.173 0.000 1.285 373 R HN 0.313 nan 8.270 nan 0.000 0.643 374 P HA 0.036 nan 4.420 nan 0.000 0.241 374 P C 0.771 178.102 177.300 0.051 0.000 1.760 374 P CA 0.067 63.196 63.100 0.049 0.000 1.081 374 P CB 0.140 31.864 31.700 0.040 0.000 1.975 375 L N 0.842 122.103 121.223 0.063 0.000 2.012 375 L HA -0.196 4.144 4.340 0.000 0.000 0.210 375 L C 2.677 179.587 176.870 0.068 0.000 1.073 375 L CA 1.777 56.657 54.840 0.065 0.000 0.748 375 L CB -0.872 41.247 42.059 0.100 0.000 0.891 375 L HN 0.195 nan 8.230 nan 0.000 0.431 376 K N -0.201 120.232 120.400 0.056 0.000 2.025 376 K HA -0.142 4.178 4.320 0.000 0.000 0.207 376 K C 2.098 178.776 176.600 0.129 0.000 1.049 376 K CA 1.800 58.150 56.287 0.105 0.000 0.933 376 K CB -0.035 32.491 32.500 0.044 0.000 0.714 376 K HN 0.139 nan 8.250 nan 0.000 0.438 377 T N -0.046 114.555 114.554 0.078 0.000 2.821 377 T HA -0.077 4.273 4.350 0.000 0.000 0.267 377 T C 1.671 176.425 174.700 0.091 0.000 1.046 377 T CA 1.265 63.413 62.100 0.081 0.000 1.139 377 T CB -0.441 68.457 68.868 0.049 0.000 0.871 377 T HN 0.536 nan 8.240 nan 0.000 0.454 378 G N 1.454 110.296 108.800 0.071 0.000 2.446 378 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 378 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 378 G C 1.441 176.373 174.900 0.054 0.000 1.168 378 G CA 0.515 45.645 45.100 0.050 0.000 0.771 378 G HN 0.457 nan 8.290 nan 0.000 0.551 379 L N -0.320 120.948 121.223 0.074 0.000 2.201 379 L HA 0.020 4.361 4.340 0.000 0.000 0.212 379 L C 2.620 179.627 176.870 0.229 0.000 1.105 379 L CA 0.162 55.035 54.840 0.055 0.000 0.775 379 L CB -0.263 41.843 42.059 0.078 0.000 0.913 379 L HN 0.217 nan 8.230 nan 0.000 0.440 380 L N -0.476 120.918 121.223 0.284 0.000 2.072 380 L HA -0.110 4.231 4.340 0.000 0.000 0.205 380 L C 2.530 179.514 176.870 0.191 0.000 1.079 380 L CA 1.694 56.711 54.840 0.294 0.000 0.752 380 L CB -0.521 41.667 42.059 0.215 0.000 0.906 380 L HN 0.101 nan 8.230 nan 0.000 0.436 381 E N -0.002 120.278 120.200 0.134 0.000 2.110 381 E HA -0.192 4.158 4.350 0.000 0.000 0.193 381 E C 2.344 179.010 176.600 0.109 0.000 0.988 381 E CA 1.663 58.123 56.400 0.101 0.000 0.804 381 E CB -0.300 29.443 29.700 0.073 0.000 0.745 381 E HN 0.578 nan 8.360 nan 0.000 0.458 382 I N 0.814 121.454 120.570 0.116 0.000 2.252 382 I HA -0.219 3.951 4.170 0.000 0.000 0.245 382 I C 2.392 178.649 176.117 0.232 0.000 1.102 382 I CA 0.950 62.332 61.300 0.137 0.000 1.385 382 I CB -0.291 37.741 38.000 0.053 0.000 1.064 382 I HN -0.010 nan 8.210 nan 0.000 0.414 383 A N 0.853 123.828 122.820 0.259 0.000 1.978 383 A HA -0.216 4.104 4.320 0.000 0.000 0.220 383 A C 2.274 179.907 177.584 0.081 0.000 1.170 383 A CA 1.555 53.663 52.037 0.118 0.000 0.636 383 A CB -0.410 18.667 19.000 0.129 0.000 0.810 383 A HN 0.351 nan 8.150 nan 0.000 0.448 384 K N -0.342 120.123 120.400 0.110 0.000 2.103 384 K HA -0.010 4.310 4.320 0.000 0.000 0.204 384 K C 1.658 178.300 176.600 0.070 0.000 1.052 384 K CA 1.574 57.907 56.287 0.077 0.000 0.945 384 K CB -0.291 32.254 32.500 0.076 0.000 0.722 384 K HN 0.818 nan 8.250 nan 0.000 0.443 385 I N -2.126 118.504 120.570 0.100 0.000 3.956 385 I HA 0.129 4.300 4.170 0.000 0.000 0.333 385 I C 0.418 176.622 176.117 0.144 0.000 1.302 385 I CA -0.432 60.927 61.300 0.098 0.000 1.122 385 I CB -0.127 37.929 38.000 0.094 0.000 1.013 385 I HN -0.081 nan 8.210 nan 0.000 0.405 386 H N 2.967 122.064 119.070 0.046 0.000 2.767 386 H HA 0.257 4.813 4.556 0.000 0.000 0.316 386 H C 0.859 176.199 175.328 0.019 0.000 1.059 386 H CA -0.042 56.040 56.048 0.057 0.000 1.461 386 H CB 1.003 30.824 29.762 0.099 0.000 1.475 386 H HN 0.008 nan 8.280 nan 0.000 0.531 387 K N 3.585 123.818 120.400 -0.278 0.000 1.963 387 K HA -0.016 4.304 4.320 0.000 0.000 0.216 387 K C 1.495 177.773 176.600 -0.538 0.000 1.045 387 K CA 1.165 57.272 56.287 -0.300 0.000 0.954 387 K CB -0.775 31.668 32.500 -0.096 0.000 0.732 387 K HN 0.772 nan 8.250 nan 0.000 0.442 388 G N 1.649 110.008 108.800 -0.735 0.000 2.608 388 G HA2 0.076 4.036 3.960 0.000 0.000 0.212 388 G HA3 0.076 4.036 3.960 0.000 0.000 0.212 388 G C -0.189 174.446 174.900 -0.442 0.000 1.572 388 G CA 0.320 45.175 45.100 -0.409 0.000 1.064 388 G HN 0.421 nan 8.290 nan 0.000 0.556 389 D N -2.024 118.368 120.400 -0.014 0.000 2.689 389 D HA 0.594 5.234 4.640 0.000 0.000 0.255 389 D C -0.944 175.581 176.300 0.375 0.000 1.113 389 D CA -0.835 53.197 54.000 0.052 0.000 1.115 389 D CB 0.657 41.446 40.800 -0.018 0.000 1.334 389 D HN 0.119 nan 8.370 nan 0.000 0.621 390 F N -0.839 119.132 119.950 0.035 0.000 2.483 390 F HA 0.586 5.113 4.527 0.000 0.000 0.329 390 F C 0.456 176.206 175.800 -0.083 0.000 1.064 390 F CA -1.093 56.854 58.000 -0.087 0.000 0.986 390 F CB 1.317 40.188 39.000 -0.216 0.000 1.218 390 F HN 0.090 nan 8.300 nan 0.000 0.484 391 R N 2.060 122.593 120.500 0.054 0.000 2.502 391 R HA 0.536 4.876 4.340 0.000 0.000 0.300 391 R C -1.221 175.065 176.300 -0.024 0.000 0.984 391 R CA -0.652 55.439 56.100 -0.015 0.000 0.882 391 R CB 2.265 32.490 30.300 -0.125 0.000 1.180 391 R HN 0.504 nan 8.270 nan 0.000 0.444 392 I N 2.952 123.548 120.570 0.043 0.000 2.371 392 I HA 0.099 4.269 4.170 0.000 0.000 0.290 392 I C 1.192 177.314 176.117 0.008 0.000 1.028 392 I CA -0.127 61.200 61.300 0.044 0.000 1.345 392 I CB 1.288 39.366 38.000 0.130 0.000 1.407 392 I HN 0.621 nan 8.210 nan 0.000 0.501 393 T N 2.468 117.008 114.554 -0.023 0.000 2.902 393 T HA 0.453 4.803 4.350 0.000 0.000 0.280 393 T C 0.959 175.650 174.700 -0.016 0.000 0.992 393 T CA -0.501 61.583 62.100 -0.028 0.000 1.015 393 T CB 1.795 70.632 68.868 -0.051 0.000 1.044 393 T HN 0.633 nan 8.240 nan 0.000 0.520 394 A N 1.102 123.911 122.820 -0.018 0.000 2.235 394 A HA 0.124 4.444 4.320 0.000 0.000 0.208 394 A C 1.621 179.193 177.584 -0.020 0.000 1.172 394 A CA 0.131 52.156 52.037 -0.020 0.000 0.786 394 A CB -0.686 18.298 19.000 -0.027 0.000 0.804 394 A HN 0.803 nan 8.150 nan 0.000 0.479 395 N N -0.089 118.599 118.700 -0.020 0.000 2.234 395 N HA 0.097 4.837 4.740 0.000 0.000 0.227 395 N C -0.519 174.979 175.510 -0.019 0.000 1.151 395 N CA 0.127 53.171 53.050 -0.011 0.000 0.865 395 N CB 0.383 38.870 38.487 0.000 0.000 1.066 395 N HN 0.526 nan 8.380 nan 0.000 0.515 396 Q N -0.471 119.313 119.800 -0.027 0.000 2.502 396 Q HA -0.153 4.187 4.340 0.000 0.000 0.273 396 Q C -0.730 175.222 176.000 -0.081 0.000 1.127 396 Q CA 0.696 56.477 55.803 -0.037 0.000 0.952 396 Q CB -1.300 27.417 28.738 -0.035 0.000 1.333 396 Q HN 0.337 nan 8.270 nan 0.000 0.494 397 N N -0.079 118.572 118.700 -0.081 0.000 2.815 397 N HA 0.788 5.528 4.740 0.000 0.000 0.315 397 N C -1.158 174.277 175.510 -0.126 0.000 1.320 397 N CA -0.675 52.301 53.050 -0.124 0.000 0.846 397 N CB 1.263 39.694 38.487 -0.095 0.000 1.344 397 N HN 0.081 nan 8.380 nan 0.000 0.593 398 L N 0.730 121.840 121.223 -0.189 0.000 2.436 398 L HA 0.579 4.919 4.340 0.000 0.000 0.268 398 L C -1.318 175.359 176.870 -0.322 0.000 0.974 398 L CA -0.348 54.333 54.840 -0.266 0.000 0.826 398 L CB 1.367 43.187 42.059 -0.397 0.000 1.291 398 L HN 0.454 nan 8.230 nan 0.000 0.406 399 I N 5.629 126.023 120.570 -0.293 0.000 2.336 399 I HA 0.382 4.552 4.170 0.000 0.000 0.292 399 I C -0.365 175.565 176.117 -0.311 0.000 0.991 399 I CA -0.500 60.634 61.300 -0.276 0.000 1.227 399 I CB 1.547 39.417 38.000 -0.217 0.000 1.366 399 I HN 0.462 nan 8.210 nan 0.000 0.466 400 I N 6.238 126.599 120.570 -0.348 0.000 2.287 400 I HA 0.337 4.508 4.170 0.000 0.000 0.290 400 I C 0.506 176.605 176.117 -0.029 0.000 1.069 400 I CA -0.140 60.960 61.300 -0.333 0.000 1.237 400 I CB 0.796 38.485 38.000 -0.518 0.000 1.418 400 I HN 0.600 nan 8.210 nan 0.000 0.481 401 A N 4.512 127.457 122.820 0.208 0.000 2.306 401 A HA 0.687 5.007 4.320 0.000 0.000 0.314 401 A C 0.902 178.801 177.584 0.525 0.000 1.164 401 A CA 0.044 52.306 52.037 0.375 0.000 0.822 401 A CB 0.798 19.854 19.000 0.092 0.000 1.130 401 A HN 1.042 nan 8.150 nan 0.000 0.496 402 G N 0.729 109.848 108.800 0.531 0.000 2.326 402 G HA2 -0.038 3.922 3.960 0.000 0.000 0.286 402 G HA3 -0.038 3.922 3.960 0.000 0.000 0.286 402 G C -0.185 174.928 174.900 0.355 0.000 1.096 402 G CA 0.063 45.359 45.100 0.327 0.000 1.003 402 G HN 1.357 nan 8.290 nan 0.000 0.503 403 V N 1.164 121.314 119.914 0.394 0.000 2.383 403 V HA 0.378 4.499 4.120 0.000 0.000 0.275 403 V C -1.387 174.878 176.094 0.284 0.000 1.036 403 V CA -1.668 60.870 62.300 0.396 0.000 0.889 403 V CB 1.641 33.762 31.823 0.496 0.000 0.985 403 V HN 0.233 nan 8.190 nan 0.000 0.459 404 P HA 0.076 nan 4.420 nan 0.000 0.269 404 P C 0.937 178.296 177.300 0.098 0.000 1.209 404 P CA -0.019 63.166 63.100 0.142 0.000 0.776 404 P CB 0.775 32.527 31.700 0.088 0.000 0.876 405 E N 2.038 122.309 120.200 0.119 0.000 2.130 405 E HA -0.255 4.095 4.350 0.000 0.000 0.196 405 E C 1.499 177.997 176.600 -0.172 0.000 0.998 405 E CA 2.000 58.345 56.400 -0.091 0.000 0.806 405 E CB -0.168 29.549 29.700 0.029 0.000 0.738 405 E HN 0.509 nan 8.360 nan 0.000 0.459 406 S N 0.108 115.767 115.700 -0.067 0.000 2.442 406 S HA -0.120 4.350 4.470 0.000 0.000 0.236 406 S C 1.509 176.068 174.600 -0.068 0.000 1.007 406 S CA 0.914 59.074 58.200 -0.068 0.000 0.965 406 S CB -0.025 63.161 63.200 -0.024 0.000 0.773 406 S HN 0.240 nan 8.310 nan 0.000 0.504 407 E N 1.354 121.529 120.200 -0.042 0.000 2.447 407 E HA 0.159 4.510 4.350 0.000 0.000 0.195 407 E C 1.624 178.209 176.600 -0.024 0.000 1.028 407 E CA 0.099 56.500 56.400 0.002 0.000 0.876 407 E CB -0.117 29.634 29.700 0.085 0.000 0.885 407 E HN 0.630 nan 8.360 nan 0.000 0.500 408 K N 1.300 121.584 120.400 -0.193 0.000 2.034 408 K HA -0.193 4.127 4.320 0.000 0.000 0.214 408 K C 2.188 178.705 176.600 -0.139 0.000 1.051 408 K CA 1.801 57.859 56.287 -0.382 0.000 0.931 408 K CB -0.266 31.626 32.500 -1.014 0.000 0.715 408 K HN 0.061 nan 8.250 nan 0.000 0.446 409 A N 1.710 124.431 122.820 -0.164 0.000 1.908 409 A HA -0.242 4.079 4.320 0.000 0.000 0.218 409 A C 1.969 179.558 177.584 0.008 0.000 1.181 409 A CA 1.786 53.779 52.037 -0.072 0.000 0.627 409 A CB -0.380 18.564 19.000 -0.092 0.000 0.818 409 A HN 0.245 nan 8.150 nan 0.000 0.445 410 K N -0.500 119.910 120.400 0.017 0.000 1.985 410 K HA -0.099 4.221 4.320 0.000 0.000 0.210 410 K C 1.883 178.528 176.600 0.075 0.000 1.047 410 K CA 1.514 57.828 56.287 0.044 0.000 0.932 410 K CB -0.349 32.181 32.500 0.049 0.000 0.716 410 K HN 0.401 nan 8.250 nan 0.000 0.439 411 I N 1.500 122.140 120.570 0.118 0.000 2.163 411 I HA -0.268 3.903 4.170 0.000 0.000 0.243 411 I C 2.425 178.619 176.117 0.129 0.000 1.085 411 I CA 1.595 62.977 61.300 0.135 0.000 1.347 411 I CB -1.027 37.104 38.000 0.219 0.000 1.044 411 I HN 0.350 nan 8.210 nan 0.000 0.408 412 E N 1.157 121.490 120.200 0.222 0.000 2.118 412 E HA -0.271 4.079 4.350 0.000 0.000 0.195 412 E C 2.287 178.943 176.600 0.093 0.000 0.992 412 E CA 1.368 57.888 56.400 0.201 0.000 0.804 412 E CB 0.030 29.912 29.700 0.303 0.000 0.741 412 E HN 0.329 nan 8.360 nan 0.000 0.458 413 K N 0.439 120.881 120.400 0.071 0.000 2.032 413 K HA -0.180 4.140 4.320 0.000 0.000 0.209 413 K C 2.154 178.774 176.600 0.035 0.000 1.048 413 K CA 1.678 57.991 56.287 0.043 0.000 0.927 413 K CB -0.155 32.364 32.500 0.032 0.000 0.712 413 K HN 0.177 nan 8.250 nan 0.000 0.441 414 I N 0.829 121.420 120.570 0.035 0.000 2.142 414 I HA -0.266 3.904 4.170 0.000 0.000 0.240 414 I C 2.550 178.673 176.117 0.009 0.000 1.078 414 I CA 1.267 62.582 61.300 0.025 0.000 1.343 414 I CB -0.491 37.527 38.000 0.030 0.000 1.046 414 I HN 0.248 nan 8.210 nan 0.000 0.405 415 A N 0.605 123.419 122.820 -0.010 0.000 1.940 415 A HA -0.277 4.043 4.320 0.000 0.000 0.219 415 A C 2.284 179.858 177.584 -0.016 0.000 1.176 415 A CA 2.060 54.072 52.037 -0.041 0.000 0.631 415 A CB -0.492 18.454 19.000 -0.091 0.000 0.814 415 A HN 0.257 nan 8.150 nan 0.000 0.446 416 K N -0.168 120.234 120.400 0.005 0.000 2.025 416 K HA -0.098 4.222 4.320 0.000 0.000 0.207 416 K C 2.060 178.671 176.600 0.017 0.000 1.049 416 K CA 1.505 57.800 56.287 0.014 0.000 0.933 416 K CB -0.110 32.405 32.500 0.026 0.000 0.714 416 K HN 0.517 nan 8.250 nan 0.000 0.438 417 E N -0.023 120.189 120.200 0.020 0.000 2.051 417 E HA -0.129 4.221 4.350 0.000 0.000 0.192 417 E C 1.862 178.478 176.600 0.026 0.000 0.991 417 E CA 1.383 57.796 56.400 0.022 0.000 0.799 417 E CB -0.187 29.527 29.700 0.023 0.000 0.748 417 E HN 0.196 nan 8.360 nan 0.000 0.449 418 S N -0.545 115.170 115.700 0.024 0.000 2.603 418 S HA 0.087 4.558 4.470 0.000 0.000 0.229 418 S C 1.418 176.041 174.600 0.040 0.000 0.972 418 S CA 0.669 58.888 58.200 0.031 0.000 0.935 418 S CB 0.185 63.400 63.200 0.025 0.000 0.769 418 S HN 0.523 nan 8.310 nan 0.000 0.536 419 G N 1.097 109.916 108.800 0.033 0.000 2.148 419 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 419 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 419 G C 0.557 175.480 174.900 0.038 0.000 0.981 419 G CA 0.366 45.490 45.100 0.041 0.000 0.670 419 G HN 0.520 nan 8.290 nan 0.000 0.528 420 L N -0.846 120.384 121.223 0.012 0.000 2.395 420 L HA 0.321 4.662 4.340 0.000 0.000 0.218 420 L C 2.395 179.259 176.870 -0.011 0.000 1.130 420 L CA 0.826 55.659 54.840 -0.012 0.000 0.826 420 L CB -0.038 41.982 42.059 -0.065 0.000 0.941 420 L HN 0.371 nan 8.230 nan 0.000 0.451 421 M N -0.802 118.795 119.600 -0.005 0.000 2.673 421 M HA 0.164 4.644 4.480 0.000 0.000 0.334 421 M C -0.392 175.917 176.300 0.014 0.000 1.211 421 M CA -0.282 55.013 55.300 -0.007 0.000 0.962 421 M CB 0.253 32.837 32.600 -0.027 0.000 1.343 421 M HN 0.026 nan 8.290 nan 0.000 0.511 422 N N 2.198 120.920 118.700 0.037 0.000 2.468 422 N HA 0.238 4.978 4.740 0.000 0.000 0.265 422 N C -0.191 175.325 175.510 0.011 0.000 1.199 422 N CA 0.172 53.239 53.050 0.029 0.000 0.928 422 N CB 0.950 39.462 38.487 0.042 0.000 1.059 422 N HN 0.272 nan 8.380 nan 0.000 0.467 423 A N 2.076 124.885 122.820 -0.018 0.000 2.477 423 A HA 0.395 4.716 4.320 0.000 0.000 0.246 423 A C 0.538 178.065 177.584 -0.095 0.000 1.078 423 A CA -0.346 51.658 52.037 -0.056 0.000 0.770 423 A CB 0.047 19.021 19.000 -0.043 0.000 1.011 423 A HN 0.506 nan 8.150 nan 0.000 0.494 424 V N 0.208 120.012 119.914 -0.182 0.000 3.155 424 V HA 0.882 5.002 4.120 0.000 0.000 0.313 424 V C 0.292 176.251 176.094 -0.225 0.000 1.162 424 V CA -0.242 61.909 62.300 -0.248 0.000 1.048 424 V CB 1.178 32.703 31.823 -0.498 0.000 1.092 424 V HN 1.161 nan 8.190 nan 0.000 0.447 425 T N -1.532 112.903 114.554 -0.198 0.000 2.868 425 T HA 0.416 4.766 4.350 0.000 0.000 0.292 425 T C -1.865 172.739 174.700 -0.160 0.000 1.028 425 T CA -1.143 60.873 62.100 -0.141 0.000 1.059 425 T CB 0.875 69.681 68.868 -0.103 0.000 0.991 425 T HN 0.604 nan 8.240 nan 0.000 0.531 426 P HA -0.099 nan 4.420 nan 0.000 0.220 426 P C 1.690 178.957 177.300 -0.055 0.000 1.148 426 P CA 0.714 63.770 63.100 -0.074 0.000 0.803 426 P CB 0.085 31.800 31.700 0.024 0.000 0.782 427 Q N 0.179 119.964 119.800 -0.024 0.000 2.050 427 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 427 Q C 2.312 178.272 176.000 -0.066 0.000 0.980 427 Q CA 1.746 57.541 55.803 -0.012 0.000 0.840 427 Q CB -0.750 27.965 28.738 -0.038 0.000 0.898 427 Q HN 0.007 nan 8.270 nan 0.000 0.424 428 R N -0.118 120.302 120.500 -0.135 0.000 2.096 428 R HA -0.118 4.222 4.340 0.000 0.000 0.235 428 R C 1.939 178.133 176.300 -0.177 0.000 1.127 428 R CA 1.619 57.625 56.100 -0.157 0.000 0.968 428 R CB -0.056 30.094 30.300 -0.250 0.000 0.861 428 R HN 0.397 nan 8.270 nan 0.000 0.440 429 E N -0.399 119.622 120.200 -0.298 0.000 2.268 429 E HA -0.141 4.209 4.350 0.000 0.000 0.195 429 E C 0.426 177.012 176.600 -0.023 0.000 0.995 429 E CA 1.022 57.300 56.400 -0.203 0.000 0.836 429 E CB 0.050 29.611 29.700 -0.231 0.000 0.763 429 E HN 0.427 nan 8.360 nan 0.000 0.491 430 N N -0.217 118.452 118.700 -0.051 0.000 2.273 430 N HA 0.098 4.839 4.740 0.000 0.000 0.231 430 N C -1.193 174.338 175.510 0.035 0.000 1.134 430 N CA -0.129 52.907 53.050 -0.024 0.000 0.856 430 N CB 1.153 39.589 38.487 -0.085 0.000 1.068 430 N HN -0.154 nan 8.380 nan 0.000 0.510 431 S N 0.581 116.316 115.700 0.059 0.000 2.568 431 S HA 0.636 5.106 4.470 0.000 0.000 0.302 431 S C -0.657 173.998 174.600 0.092 0.000 1.082 431 S CA -0.667 57.578 58.200 0.074 0.000 1.009 431 S CB 2.030 65.274 63.200 0.074 0.000 1.069 431 S HN 0.190 nan 8.310 nan 0.000 0.500 432 M N 1.885 121.532 119.600 0.078 0.000 2.520 432 M HA 0.739 5.219 4.480 0.000 0.000 0.280 432 M C -2.134 174.201 176.300 0.059 0.000 1.232 432 M CA -0.418 54.920 55.300 0.063 0.000 0.892 432 M CB 1.813 34.436 32.600 0.040 0.000 1.728 432 M HN 0.787 nan 8.290 nan 0.000 0.475 433 A N 1.797 124.649 122.820 0.052 0.000 2.539 433 A HA 0.794 5.114 4.320 0.000 0.000 0.296 433 A C -0.682 176.920 177.584 0.030 0.000 1.073 433 A CA -0.668 51.400 52.037 0.052 0.000 0.700 433 A CB 0.658 19.710 19.000 0.087 0.000 1.296 433 A HN 1.286 nan 8.150 nan 0.000 0.405 434 C N 0.001 119.312 119.300 0.018 0.000 2.480 434 C HA 0.654 5.114 4.460 0.000 0.000 0.344 434 C C 1.721 176.710 174.990 -0.002 0.000 1.380 434 C CA 0.031 59.048 59.018 -0.000 0.000 2.386 434 C CB -0.234 27.494 27.740 -0.020 0.000 2.210 434 C HN 0.755 nan 8.230 nan 0.000 0.640 435 V N 1.214 121.117 119.914 -0.018 0.000 2.223 435 V HA -0.053 4.067 4.120 0.000 0.000 0.244 435 V C 1.949 178.002 176.094 -0.069 0.000 1.045 435 V CA 2.608 64.881 62.300 -0.045 0.000 1.000 435 V CB -1.393 30.402 31.823 -0.047 0.000 0.635 435 V HN 1.395 nan 8.190 nan 0.000 0.445 436 S N -1.616 114.018 115.700 -0.109 0.000 3.583 436 S HA -0.252 4.218 4.470 0.000 0.000 0.629 436 S C -0.212 174.266 174.600 -0.203 0.000 2.549 436 S CA 0.766 58.838 58.200 -0.214 0.000 3.665 436 S CB -1.448 61.657 63.200 -0.159 0.000 0.265 436 S HN 0.292 nan 8.310 nan 0.000 1.206 437 F N 3.608 123.547 119.950 -0.019 0.000 2.545 437 F HA 0.312 4.839 4.527 0.001 0.000 0.348 437 F C -0.381 175.384 175.800 -0.058 0.000 1.163 437 F CA -0.625 57.361 58.000 -0.023 0.000 1.331 437 F CB 0.028 39.030 39.000 0.003 0.000 1.138 437 F HN 0.368 nan 8.300 nan 0.000 0.602 438 P HA 0.003 nan 4.420 nan 0.000 0.257 438 P C 0.914 178.302 177.300 0.147 0.000 1.241 438 P CA 0.841 64.075 63.100 0.224 0.000 0.816 438 P CB -0.018 31.788 31.700 0.177 0.000 1.150 439 T N -3.435 111.105 114.554 -0.024 0.000 3.035 439 T HA 0.016 4.366 4.350 0.000 0.000 0.259 439 T C 1.083 175.794 174.700 0.019 0.000 1.078 439 T CA -0.019 62.070 62.100 -0.017 0.000 1.132 439 T CB -1.238 67.531 68.868 -0.165 0.000 0.900 439 T HN 0.052 nan 8.240 nan 0.000 0.480 440 C N 5.070 124.344 119.300 -0.043 0.000 2.576 440 C HA 0.415 4.875 4.460 0.000 0.000 0.401 440 C C -0.582 174.372 174.990 -0.060 0.000 1.314 440 C CA -1.888 57.092 59.018 -0.063 0.000 1.855 440 C CB 0.752 28.412 27.740 -0.134 0.000 2.537 440 C HN 0.399 nan 8.230 nan 0.000 0.578 441 P HA -0.013 nan 4.420 nan 0.000 0.236 441 P C 0.707 177.995 177.300 -0.020 0.000 1.177 441 P CA 1.182 64.289 63.100 0.012 0.000 0.773 441 P CB 0.105 31.824 31.700 0.031 0.000 0.878 442 L N -1.439 119.741 121.223 -0.071 0.000 2.693 442 L HA 0.344 4.684 4.340 0.000 0.000 0.235 442 L C 1.133 177.911 176.870 -0.154 0.000 1.127 442 L CA -0.470 54.324 54.840 -0.078 0.000 0.914 442 L CB -0.293 41.731 42.059 -0.060 0.000 1.193 442 L HN -0.193 nan 8.230 nan 0.000 0.502 443 A N 0.423 123.053 122.820 -0.316 0.000 2.520 443 A HA 0.230 4.550 4.320 0.000 0.000 0.245 443 A C 1.027 178.335 177.584 -0.461 0.000 1.072 443 A CA 0.304 51.989 52.037 -0.588 0.000 0.761 443 A CB 0.399 18.637 19.000 -1.271 0.000 1.004 443 A HN 0.338 nan 8.150 nan 0.000 0.499 444 M N 1.508 120.958 119.600 -0.250 0.000 2.657 444 M HA 0.258 4.738 4.480 0.000 0.000 0.262 444 M C 0.800 177.128 176.300 0.046 0.000 1.213 444 M CA 1.168 56.447 55.300 -0.035 0.000 1.182 444 M CB 0.293 32.893 32.600 -0.000 0.000 1.303 444 M HN 0.786 nan 8.290 nan 0.000 0.501 445 A N 0.092 122.885 122.820 -0.046 0.000 2.515 445 A HA 0.560 4.880 4.320 0.000 0.000 0.296 445 A C -0.800 176.849 177.584 0.109 0.000 1.094 445 A CA -0.836 51.194 52.037 -0.012 0.000 0.718 445 A CB 1.208 19.911 19.000 -0.495 0.000 1.307 445 A HN 0.111 nan 8.150 nan 0.000 0.408 446 E N -0.144 120.198 120.200 0.237 0.000 2.415 446 E HA 0.371 4.722 4.350 0.000 0.000 0.262 446 E C 0.721 177.439 176.600 0.198 0.000 1.038 446 E CA 0.795 57.371 56.400 0.293 0.000 0.921 446 E CB 1.442 31.319 29.700 0.294 0.000 0.950 446 E HN 0.763 nan 8.360 nan 0.000 0.438 447 A N 2.417 125.354 122.820 0.194 0.000 1.761 447 A HA -0.013 4.307 4.320 0.000 0.000 0.168 447 A C 1.778 179.482 177.584 0.199 0.000 1.884 447 A CA 0.552 52.697 52.037 0.180 0.000 1.217 447 A CB -0.385 18.663 19.000 0.082 0.000 0.934 447 A HN 0.618 nan 8.150 nan 0.000 0.682 448 E N 0.495 120.767 120.200 0.121 0.000 2.085 448 E HA -0.209 4.141 4.350 0.000 0.000 0.194 448 E C 1.792 178.467 176.600 0.125 0.000 0.994 448 E CA 1.556 58.015 56.400 0.098 0.000 0.801 448 E CB -0.149 29.578 29.700 0.046 0.000 0.743 448 E HN 0.497 nan 8.360 nan 0.000 0.453 449 R N -0.908 119.686 120.500 0.158 0.000 2.307 449 R HA -0.011 4.330 4.340 0.000 0.000 0.199 449 R C 1.791 178.225 176.300 0.223 0.000 1.000 449 R CA 0.741 56.939 56.100 0.163 0.000 1.023 449 R CB -0.058 30.337 30.300 0.158 0.000 0.908 449 R HN 0.315 nan 8.270 nan 0.000 0.473 450 F N 0.127 120.128 119.950 0.084 0.000 2.559 450 F HA 0.075 4.602 4.527 0.000 0.000 0.286 450 F C 1.721 177.577 175.800 0.094 0.000 1.108 450 F CA 0.003 58.053 58.000 0.084 0.000 1.436 450 F CB 0.028 39.076 39.000 0.080 0.000 1.130 450 F HN -0.166 nan 8.300 nan 0.000 0.584 451 L N 1.984 123.253 121.223 0.076 0.000 2.013 451 L HA -0.081 4.259 4.340 0.000 0.000 0.212 451 L C -0.867 175.990 176.870 -0.023 0.000 1.073 451 L CA 2.386 57.231 54.840 0.008 0.000 0.753 451 L CB -1.725 40.395 42.059 0.103 0.000 0.890 451 L HN 0.005 nan 8.230 nan 0.000 0.432 452 P HA -0.176 nan 4.420 nan 0.000 0.214 452 P C 1.876 179.141 177.300 -0.059 0.000 1.163 452 P CA 2.368 65.458 63.100 -0.016 0.000 0.889 452 P CB -0.218 31.476 31.700 -0.010 0.000 0.790 453 S N -1.940 113.714 115.700 -0.076 0.000 2.428 453 S HA -0.131 4.340 4.470 0.000 0.000 0.230 453 S C 1.863 176.382 174.600 -0.136 0.000 1.014 453 S CA 0.525 58.674 58.200 -0.085 0.000 0.957 453 S CB -1.606 61.566 63.200 -0.045 0.000 0.784 453 S HN 0.022 nan 8.310 nan 0.000 0.499 454 F N 2.883 122.569 119.950 -0.439 0.000 2.146 454 F HA 0.098 4.625 4.527 0.000 0.000 0.298 454 F C 1.834 177.465 175.800 -0.282 0.000 1.096 454 F CA 0.790 58.470 58.000 -0.532 0.000 1.275 454 F CB -0.289 38.083 39.000 -1.048 0.000 1.008 454 F HN 0.084 nan 8.300 nan 0.000 0.480 455 I N 0.408 120.818 120.570 -0.266 0.000 2.546 455 I HA -0.203 3.967 4.170 0.000 0.000 0.255 455 I C 1.835 177.806 176.117 -0.243 0.000 1.163 455 I CA 0.995 62.125 61.300 -0.284 0.000 1.457 455 I CB -1.489 36.440 38.000 -0.120 0.000 1.092 455 I HN 0.133 nan 8.210 nan 0.000 0.434 456 D N 1.182 121.471 120.400 -0.184 0.000 2.117 456 D HA -0.163 4.477 4.640 0.000 0.000 0.197 456 D C 1.881 178.080 176.300 -0.168 0.000 0.987 456 D CA 1.029 54.945 54.000 -0.140 0.000 0.829 456 D CB -0.223 40.518 40.800 -0.098 0.000 0.961 456 D HN 0.327 nan 8.370 nan 0.000 0.460 457 N N 0.588 119.153 118.700 -0.225 0.000 2.142 457 N HA -0.097 4.643 4.740 0.000 0.000 0.186 457 N C 1.888 177.237 175.510 -0.268 0.000 1.023 457 N CA 0.493 53.409 53.050 -0.224 0.000 0.852 457 N CB -0.050 38.301 38.487 -0.227 0.000 0.998 457 N HN 0.197 nan 8.380 nan 0.000 0.424 458 I N 1.759 122.080 120.570 -0.414 0.000 2.315 458 I HA -0.172 3.998 4.170 0.000 0.000 0.248 458 I C 1.552 177.546 176.117 -0.204 0.000 1.117 458 I CA 1.143 62.228 61.300 -0.359 0.000 1.404 458 I CB -1.012 36.700 38.000 -0.480 0.000 1.071 458 I HN 0.008 nan 8.210 nan 0.000 0.419 459 D N 1.101 121.392 120.400 -0.182 0.000 2.123 459 D HA -0.165 4.475 4.640 0.000 0.000 0.196 459 D C 1.899 178.143 176.300 -0.093 0.000 0.992 459 D CA 1.020 54.949 54.000 -0.118 0.000 0.833 459 D CB -0.252 40.481 40.800 -0.111 0.000 0.954 459 D HN 0.260 nan 8.370 nan 0.000 0.455 460 N N 0.384 119.024 118.700 -0.100 0.000 2.069 460 N HA -0.095 4.645 4.740 0.000 0.000 0.191 460 N C 2.084 177.551 175.510 -0.073 0.000 1.031 460 N CA 0.461 53.462 53.050 -0.081 0.000 0.852 460 N CB -0.459 37.980 38.487 -0.079 0.000 1.018 460 N HN 0.258 nan 8.380 nan 0.000 0.423 461 L N 0.246 121.431 121.223 -0.063 0.000 2.083 461 L HA -0.096 4.244 4.340 0.000 0.000 0.209 461 L C 2.250 179.159 176.870 0.066 0.000 1.083 461 L CA 0.801 55.643 54.840 0.003 0.000 0.752 461 L CB -0.307 41.764 42.059 0.020 0.000 0.899 461 L HN 0.162 nan 8.230 nan 0.000 0.433 462 M N -0.552 119.059 119.600 0.018 0.000 2.132 462 M HA -0.134 4.346 4.480 0.000 0.000 0.263 462 M C 2.602 178.914 176.300 0.020 0.000 1.065 462 M CA 1.863 57.194 55.300 0.050 0.000 1.122 462 M CB -1.237 31.372 32.600 0.015 0.000 1.365 462 M HN 0.278 nan 8.290 nan 0.000 0.411 463 A N 0.532 123.335 122.820 -0.028 0.000 1.877 463 A HA -0.212 4.108 4.320 0.000 0.000 0.216 463 A C 2.302 179.836 177.584 -0.082 0.000 1.186 463 A CA 2.108 54.115 52.037 -0.049 0.000 0.620 463 A CB -0.764 18.202 19.000 -0.058 0.000 0.822 463 A HN 0.523 nan 8.150 nan 0.000 0.443 464 K N -1.183 119.134 120.400 -0.137 0.000 2.160 464 K HA -0.221 4.099 4.320 0.000 0.000 0.206 464 K C 1.181 177.554 176.600 -0.378 0.000 1.047 464 K CA 1.702 57.828 56.287 -0.268 0.000 0.930 464 K CB -0.250 32.037 32.500 -0.354 0.000 0.720 464 K HN 0.660 nan 8.250 nan 0.000 0.450 465 H N -1.183 117.873 119.070 -0.023 0.000 2.529 465 H HA 0.145 4.701 4.556 0.000 0.000 0.277 465 H C 0.765 176.059 175.328 -0.057 0.000 1.004 465 H CA 0.691 56.722 56.048 -0.029 0.000 1.167 465 H CB 0.842 30.602 29.762 -0.004 0.000 1.445 465 H HN 0.522 nan 8.280 nan 0.000 0.554 466 G N 1.519 110.319 108.800 -0.000 0.000 2.176 466 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 466 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 466 G C 0.776 175.650 174.900 -0.043 0.000 1.024 466 G CA 0.650 45.732 45.100 -0.030 0.000 0.755 466 G HN 0.446 nan 8.290 nan 0.000 0.507 467 V N -3.118 116.787 119.914 -0.015 0.000 2.988 467 V HA 0.480 4.600 4.120 0.000 0.000 0.356 467 V C 1.688 177.789 176.094 0.010 0.000 1.380 467 V CA 0.978 63.258 62.300 -0.033 0.000 1.184 467 V CB 0.165 31.960 31.823 -0.047 0.000 1.204 467 V HN 0.276 nan 8.190 nan 0.000 0.530 468 S N 1.088 116.786 115.700 -0.004 0.000 2.440 468 S HA -0.152 4.319 4.470 0.000 0.000 0.238 468 S C 1.248 175.851 174.600 0.004 0.000 1.010 468 S CA 1.773 59.970 58.200 -0.005 0.000 0.972 468 S CB -0.250 62.937 63.200 -0.022 0.000 0.774 468 S HN 0.730 nan 8.310 nan 0.000 0.501 469 D N 0.589 120.992 120.400 0.005 0.000 2.339 469 D HA 0.154 4.794 4.640 0.000 0.000 0.217 469 D C 0.756 177.093 176.300 0.063 0.000 1.050 469 D CA 0.331 54.343 54.000 0.020 0.000 0.856 469 D CB 0.216 41.019 40.800 0.005 0.000 0.922 469 D HN 0.344 nan 8.370 nan 0.000 0.518 470 E N 0.744 120.989 120.200 0.075 0.000 2.302 470 E HA 0.248 4.599 4.350 0.000 0.000 0.255 470 E C 0.410 177.127 176.600 0.195 0.000 1.099 470 E CA -0.351 56.128 56.400 0.131 0.000 0.929 470 E CB 1.336 31.124 29.700 0.147 0.000 1.203 470 E HN 0.312 nan 8.360 nan 0.000 0.459 471 H N -1.764 117.402 119.070 0.160 0.000 3.046 471 H HA 0.530 5.086 4.556 0.000 0.000 0.361 471 H C -1.131 174.216 175.328 0.031 0.000 1.235 471 H CA -0.738 55.348 56.048 0.064 0.000 1.146 471 H CB 0.593 30.373 29.762 0.030 0.000 1.859 471 H HN 0.283 nan 8.280 nan 0.000 0.548 472 I N 2.230 122.794 120.570 -0.010 0.000 2.466 472 I HA 0.146 4.316 4.170 0.000 0.000 0.289 472 I C 0.004 176.136 176.117 0.024 0.000 1.026 472 I CA -1.274 59.941 61.300 -0.142 0.000 1.078 472 I CB 2.493 40.254 38.000 -0.398 0.000 1.249 472 I HN 0.305 nan 8.210 nan 0.000 0.429 473 V N 7.041 127.002 119.914 0.077 0.000 2.400 473 V HA 0.077 4.197 4.120 0.000 0.000 0.263 473 V C 0.234 176.351 176.094 0.038 0.000 1.026 473 V CA 0.516 62.868 62.300 0.087 0.000 1.077 473 V CB 0.179 32.055 31.823 0.088 0.000 1.054 473 V HN 0.640 nan 8.190 nan 0.000 0.477 474 M N 6.818 126.441 119.600 0.038 0.000 2.243 474 M HA 0.581 5.062 4.480 0.000 0.000 0.324 474 M C -0.485 175.857 176.300 0.070 0.000 1.031 474 M CA -0.346 54.984 55.300 0.049 0.000 0.949 474 M CB 1.254 33.883 32.600 0.049 0.000 1.615 474 M HN 0.542 nan 8.290 nan 0.000 0.430 475 R N 2.871 123.407 120.500 0.061 0.000 2.725 475 R HA 0.789 5.129 4.340 0.000 0.000 0.277 475 R C -1.680 174.634 176.300 0.023 0.000 0.987 475 R CA -0.999 55.128 56.100 0.045 0.000 0.901 475 R CB 2.628 32.940 30.300 0.020 0.000 1.207 475 R HN 0.462 nan 8.270 nan 0.000 0.463 476 V N 1.137 121.063 119.914 0.020 0.000 2.531 476 V HA 0.414 4.534 4.120 0.000 0.000 0.301 476 V C -0.381 175.720 176.094 0.012 0.000 1.034 476 V CA -0.621 61.669 62.300 -0.016 0.000 0.865 476 V CB 1.974 33.787 31.823 -0.016 0.000 0.995 476 V HN 0.756 nan 8.190 nan 0.000 0.424 477 T N 2.931 117.494 114.554 0.015 0.000 2.824 477 T HA 0.509 4.859 4.350 0.000 0.000 0.282 477 T C 1.131 175.856 174.700 0.043 0.000 0.993 477 T CA 0.363 62.469 62.100 0.011 0.000 0.967 477 T CB 1.555 70.412 68.868 -0.019 0.000 0.960 477 T HN 0.890 nan 8.240 nan 0.000 0.441 478 G N 2.123 110.925 108.800 0.003 0.000 2.625 478 G HA2 0.177 4.137 3.960 0.000 0.000 0.214 478 G HA3 0.177 4.137 3.960 0.000 0.000 0.214 478 G C 0.745 175.614 174.900 -0.051 0.000 1.132 478 G CA 0.748 45.831 45.100 -0.029 0.000 0.782 478 G HN 1.114 nan 8.290 nan 0.000 0.538 479 C N -4.107 115.174 119.300 -0.031 0.000 3.275 479 C HA 0.595 5.055 4.460 0.000 0.000 0.340 479 C C -1.958 172.988 174.990 -0.072 0.000 1.366 479 C CA -0.874 58.127 59.018 -0.028 0.000 1.227 479 C CB 1.569 29.268 27.740 -0.069 0.000 1.512 479 C HN -0.008 nan 8.230 nan 0.000 0.461 480 P HA -0.062 nan 4.420 nan 0.000 0.228 480 P C 0.908 178.131 177.300 -0.128 0.000 1.151 480 P CA 1.335 64.291 63.100 -0.240 0.000 0.770 480 P CB -0.092 31.301 31.700 -0.512 0.000 0.786 481 N N 0.723 119.366 118.700 -0.095 0.000 2.272 481 N HA -0.106 4.634 4.740 0.000 0.000 0.185 481 N C 1.620 177.092 175.510 -0.064 0.000 1.014 481 N CA 1.781 54.792 53.050 -0.065 0.000 0.870 481 N CB -0.963 37.491 38.487 -0.055 0.000 0.975 481 N HN 0.265 nan 8.380 nan 0.000 0.433 482 G N -0.286 108.473 108.800 -0.069 0.000 2.198 482 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 482 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 482 G C 1.094 175.960 174.900 -0.056 0.000 1.042 482 G CA 0.404 45.465 45.100 -0.066 0.000 0.791 482 G HN 0.420 nan 8.290 nan 0.000 0.502 483 C N -0.390 118.881 119.300 -0.049 0.000 2.410 483 C HA 0.168 4.628 4.460 0.000 0.000 0.281 483 C C 2.933 177.903 174.990 -0.034 0.000 1.318 483 C CA 1.387 60.380 59.018 -0.042 0.000 1.776 483 C CB -1.006 26.711 27.740 -0.039 0.000 1.942 483 C HN 0.933 nan 8.230 nan 0.000 0.508 484 G N -0.531 108.252 108.800 -0.029 0.000 2.848 484 G HA2 0.038 3.998 3.960 0.000 0.000 0.208 484 G HA3 0.038 3.998 3.960 0.000 0.000 0.208 484 G C 0.832 175.719 174.900 -0.022 0.000 1.152 484 G CA -0.224 44.866 45.100 -0.017 0.000 0.789 484 G HN 0.686 nan 8.290 nan 0.000 0.531 485 R N -1.365 119.113 120.500 -0.037 0.000 3.525 485 R HA -0.256 4.084 4.340 0.000 0.000 0.276 485 R C 1.723 177.996 176.300 -0.045 0.000 1.116 485 R CA 0.292 56.365 56.100 -0.044 0.000 0.745 485 R CB -1.957 28.320 30.300 -0.037 0.000 1.185 485 R HN 0.427 nan 8.270 nan 0.000 0.454 486 A N 0.276 123.062 122.820 -0.055 0.000 2.019 486 A HA -0.076 4.245 4.320 0.000 0.000 0.219 486 A C 1.847 179.369 177.584 -0.104 0.000 1.164 486 A CA 0.959 52.958 52.037 -0.064 0.000 0.644 486 A CB -0.064 18.894 19.000 -0.071 0.000 0.805 486 A HN 0.230 nan 8.150 nan 0.000 0.449 487 M N -0.695 118.827 119.600 -0.129 0.000 2.682 487 M HA 0.225 4.705 4.480 0.000 0.000 0.235 487 M C 0.781 177.029 176.300 -0.086 0.000 1.114 487 M CA 0.791 56.002 55.300 -0.149 0.000 1.053 487 M CB -0.754 31.750 32.600 -0.161 0.000 1.599 487 M HN 0.366 nan 8.290 nan 0.000 0.520 488 L N -1.160 120.030 121.223 -0.056 0.000 3.135 488 L HA 0.369 4.709 4.340 0.000 0.000 0.279 488 L C 0.767 177.628 176.870 -0.015 0.000 1.200 488 L CA -0.367 54.454 54.840 -0.032 0.000 1.016 488 L CB 0.355 42.403 42.059 -0.019 0.000 1.391 488 L HN 0.063 nan 8.230 nan 0.000 0.588 489 A N -0.095 122.717 122.820 -0.013 0.000 2.271 489 A HA 0.300 4.620 4.320 0.000 0.000 0.288 489 A C 0.971 178.569 177.584 0.024 0.000 1.094 489 A CA -0.246 51.798 52.037 0.011 0.000 0.828 489 A CB 0.677 19.687 19.000 0.016 0.000 1.091 489 A HN 0.280 nan 8.150 nan 0.000 0.493 490 E N -0.715 119.509 120.200 0.040 0.000 2.107 490 E HA 0.031 4.381 4.350 0.000 0.000 0.191 490 E C -0.531 176.132 176.600 0.105 0.000 0.982 490 E CA 0.956 57.395 56.400 0.064 0.000 0.809 490 E CB 0.141 29.889 29.700 0.081 0.000 0.756 490 E HN 0.329 nan 8.360 nan 0.000 0.459 491 V N 0.839 120.802 119.914 0.081 0.000 2.447 491 V HA 0.461 4.581 4.120 0.000 0.000 0.292 491 V C -0.106 176.037 176.094 0.082 0.000 1.021 491 V CA -0.790 61.568 62.300 0.096 0.000 0.850 491 V CB 1.563 33.409 31.823 0.037 0.000 1.005 491 V HN 0.137 nan 8.190 nan 0.000 0.426 492 G N 4.313 113.175 108.800 0.103 0.000 2.461 492 G HA2 0.707 4.667 3.960 0.000 0.000 0.323 492 G HA3 0.707 4.667 3.960 0.000 0.000 0.323 492 G C -1.520 173.439 174.900 0.100 0.000 1.229 492 G CA -0.560 44.576 45.100 0.061 0.000 0.941 492 G HN 0.444 nan 8.290 nan 0.000 0.477 493 L N 1.926 123.168 121.223 0.031 0.000 2.313 493 L HA 0.508 4.848 4.340 0.000 0.000 0.283 493 L C -0.197 176.727 176.870 0.090 0.000 1.013 493 L CA -0.656 54.194 54.840 0.016 0.000 0.816 493 L CB 2.178 44.058 42.059 -0.298 0.000 1.236 493 L HN 0.261 nan 8.230 nan 0.000 0.419 494 V N 3.066 123.120 119.914 0.233 0.000 2.326 494 V HA 0.497 4.618 4.120 0.000 0.000 0.281 494 V C 0.764 177.046 176.094 0.314 0.000 1.015 494 V CA -0.967 61.471 62.300 0.230 0.000 0.823 494 V CB 1.276 33.215 31.823 0.194 0.000 1.009 494 V HN 0.855 nan 8.190 nan 0.000 0.436 495 G N 3.096 112.058 108.800 0.270 0.000 2.224 495 G HA2 0.117 4.077 3.960 0.000 0.000 0.239 495 G HA3 0.117 4.077 3.960 0.000 0.000 0.239 495 G C 0.483 175.434 174.900 0.084 0.000 1.240 495 G CA 0.176 45.291 45.100 0.025 0.000 0.896 495 G HN 0.809 nan 8.290 nan 0.000 0.496 496 K N 0.959 121.285 120.400 -0.123 0.000 2.474 496 K HA 0.544 4.865 4.320 0.000 0.000 0.202 496 K C 0.705 177.225 176.600 -0.133 0.000 1.248 496 K CA 0.692 56.885 56.287 -0.157 0.000 0.946 496 K CB 0.511 32.813 32.500 -0.330 0.000 1.102 496 K HN 0.765 nan 8.250 nan 0.000 0.541 497 A N 0.707 123.416 122.820 -0.185 0.000 2.544 497 A HA 0.439 4.760 4.320 0.000 0.000 0.291 497 A C -2.918 174.564 177.584 -0.168 0.000 1.055 497 A CA -1.100 50.864 52.037 -0.122 0.000 0.651 497 A CB 0.634 19.572 19.000 -0.103 0.000 1.296 497 A HN -0.113 nan 8.150 nan 0.000 0.431 498 P HA 0.260 nan 4.420 nan 0.000 0.256 498 P C 1.032 178.239 177.300 -0.154 0.000 1.173 498 P CA 2.612 65.661 63.100 -0.085 0.000 0.768 498 P CB 0.217 31.880 31.700 -0.062 0.000 0.758 499 G N 2.882 111.545 108.800 -0.229 0.000 2.162 499 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 499 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 499 G C 0.077 174.784 174.900 -0.321 0.000 0.976 499 G CA -0.283 44.690 45.100 -0.212 0.000 0.655 499 G HN 0.569 nan 8.290 nan 0.000 0.533 500 R N -0.855 119.319 120.500 -0.543 0.000 2.599 500 R HA 0.692 5.032 4.340 0.000 0.000 0.295 500 R C -1.155 174.729 176.300 -0.693 0.000 0.963 500 R CA -0.699 55.148 56.100 -0.423 0.000 0.883 500 R CB 1.482 31.654 30.300 -0.214 0.000 1.171 500 R HN 0.226 nan 8.270 nan 0.000 0.450 501 Y N 0.029 120.278 120.300 -0.084 0.000 2.581 501 Y HA 0.332 4.882 4.550 0.001 0.000 0.345 501 Y C -0.078 175.822 175.900 0.000 0.000 1.036 501 Y CA -1.288 56.779 58.100 -0.055 0.000 1.042 501 Y CB 1.746 40.148 38.460 -0.098 0.000 1.289 501 Y HN 0.400 nan 8.280 nan 0.000 0.471 502 N N 1.518 120.359 118.700 0.235 0.000 2.438 502 N HA 0.352 5.092 4.740 0.000 0.000 0.282 502 N C -1.536 174.140 175.510 0.276 0.000 1.037 502 N CA -0.507 52.661 53.050 0.196 0.000 0.942 502 N CB 1.505 40.154 38.487 0.271 0.000 1.136 502 N HN 0.505 nan 8.380 nan 0.000 0.481 503 L N 3.770 125.097 121.223 0.174 0.000 2.272 503 L HA 0.348 4.688 4.340 0.000 0.000 0.289 503 L C -0.589 176.371 176.870 0.149 0.000 1.032 503 L CA -0.306 54.665 54.840 0.218 0.000 0.810 503 L CB 0.245 42.446 42.059 0.237 0.000 1.205 503 L HN 0.518 nan 8.230 nan 0.000 0.422 504 H N 6.184 125.325 119.070 0.119 0.000 2.492 504 H HA 0.599 5.155 4.556 0.000 0.000 0.345 504 H C -0.990 174.374 175.328 0.060 0.000 1.136 504 H CA -0.739 55.357 56.048 0.081 0.000 1.202 504 H CB 2.046 31.825 29.762 0.027 0.000 1.524 504 H HN 0.521 nan 8.280 nan 0.000 0.506 505 L N -0.023 121.265 121.223 0.107 0.000 2.376 505 L HA 0.449 4.789 4.340 0.000 0.000 0.258 505 L C 0.792 177.642 176.870 -0.033 0.000 1.013 505 L CA -0.583 54.264 54.840 0.011 0.000 0.822 505 L CB 2.355 44.316 42.059 -0.164 0.000 1.388 505 L HN 0.977 nan 8.230 nan 0.000 0.413 506 G N 0.575 109.333 108.800 -0.069 0.000 2.184 506 G HA2 -0.145 3.815 3.960 0.000 0.000 0.206 506 G HA3 -0.145 3.815 3.960 0.000 0.000 0.206 506 G C 0.312 175.175 174.900 -0.061 0.000 0.995 506 G CA -0.249 44.794 45.100 -0.094 0.000 0.651 506 G HN 1.020 nan 8.290 nan 0.000 0.511 507 G N 0.115 108.898 108.800 -0.028 0.000 2.535 507 G HA2 0.600 4.560 3.960 0.000 0.000 0.282 507 G HA3 0.600 4.560 3.960 0.000 0.000 0.282 507 G C 0.067 174.955 174.900 -0.021 0.000 1.350 507 G CA 0.339 45.424 45.100 -0.024 0.000 1.039 507 G HN 1.164 nan 8.290 nan 0.000 0.509 508 N N -2.728 115.968 118.700 -0.007 0.000 2.629 508 N HA 0.283 5.023 4.740 0.000 0.000 0.279 508 N C 0.746 176.278 175.510 0.037 0.000 1.344 508 N CA -1.058 51.997 53.050 0.009 0.000 0.789 508 N CB 1.395 39.886 38.487 0.007 0.000 1.508 508 N HN 0.378 nan 8.380 nan 0.000 0.516 509 R N -0.397 120.139 120.500 0.060 0.000 2.105 509 R HA -0.007 4.333 4.340 0.000 0.000 0.239 509 R C 1.436 177.794 176.300 0.098 0.000 1.135 509 R CA 1.968 58.127 56.100 0.099 0.000 0.967 509 R CB -0.772 29.608 30.300 0.133 0.000 0.861 509 R HN 0.772 nan 8.270 nan 0.000 0.442 510 I N -3.048 117.577 120.570 0.092 0.000 3.428 510 I HA 0.277 4.447 4.170 0.000 0.000 0.286 510 I C 0.783 176.929 176.117 0.049 0.000 1.287 510 I CA 0.567 61.924 61.300 0.094 0.000 1.396 510 I CB 0.062 38.164 38.000 0.171 0.000 1.062 510 I HN 0.163 nan 8.210 nan 0.000 0.471 511 G N 2.622 111.445 108.800 0.039 0.000 2.248 511 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 511 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 511 G C 0.473 175.389 174.900 0.027 0.000 1.082 511 G CA 0.493 45.608 45.100 0.025 0.000 0.863 511 G HN 0.666 nan 8.290 nan 0.000 0.495 512 T N -3.493 111.034 114.554 -0.044 0.000 3.132 512 T HA 0.539 4.889 4.350 0.000 0.000 0.274 512 T C 0.564 175.124 174.700 -0.232 0.000 1.011 512 T CA 0.261 62.218 62.100 -0.238 0.000 0.899 512 T CB 0.702 69.502 68.868 -0.113 0.000 1.089 512 T HN 0.615 nan 8.240 nan 0.000 0.543 513 R N 0.799 121.220 120.500 -0.131 0.000 2.621 513 R HA 0.570 4.910 4.340 0.000 0.000 0.284 513 R C -1.260 174.992 176.300 -0.081 0.000 0.998 513 R CA -0.925 55.110 56.100 -0.107 0.000 0.895 513 R CB 1.189 31.443 30.300 -0.077 0.000 1.195 513 R HN 0.147 nan 8.270 nan 0.000 0.450 514 I N 5.518 126.040 120.570 -0.081 0.000 2.371 514 I HA 0.263 4.433 4.170 0.000 0.000 0.290 514 I C -1.960 174.131 176.117 -0.044 0.000 1.028 514 I CA -2.567 58.693 61.300 -0.066 0.000 1.345 514 I CB 0.994 38.950 38.000 -0.075 0.000 1.407 514 I HN 0.454 nan 8.210 nan 0.000 0.501 515 P HA 0.241 nan 4.420 nan 0.000 0.281 515 P C -0.368 176.999 177.300 0.112 0.000 1.252 515 P CA -0.575 62.547 63.100 0.036 0.000 0.778 515 P CB 1.197 32.938 31.700 0.068 0.000 0.895 516 R N 3.589 124.118 120.500 0.047 0.000 2.582 516 R HA 0.331 4.671 4.340 0.000 0.000 0.271 516 R C 0.454 176.718 176.300 -0.059 0.000 1.078 516 R CA -0.673 55.432 56.100 0.008 0.000 1.127 516 R CB 0.382 30.665 30.300 -0.029 0.000 1.038 516 R HN 0.492 nan 8.270 nan 0.000 0.500 517 M N 4.183 123.619 119.600 -0.273 0.000 2.246 517 M HA -0.040 4.440 4.480 0.000 0.000 0.350 517 M C -0.384 175.828 176.300 -0.147 0.000 1.406 517 M CA 0.345 55.302 55.300 -0.572 0.000 1.089 517 M CB 0.570 32.855 32.600 -0.525 0.000 1.782 517 M HN 0.812 nan 8.290 nan 0.000 0.457 518 Y N 5.777 125.943 120.300 -0.223 0.000 2.464 518 Y HA 0.376 4.926 4.550 0.001 0.000 0.288 518 Y C -0.334 175.529 175.900 -0.061 0.000 1.133 518 Y CA 0.803 58.846 58.100 -0.095 0.000 1.223 518 Y CB 0.716 39.151 38.460 -0.042 0.000 1.187 518 Y HN 0.519 nan 8.280 nan 0.000 0.539 519 K N 0.896 121.225 120.400 -0.119 0.000 2.469 519 K HA 0.273 4.593 4.320 0.000 0.000 0.254 519 K C -1.514 175.048 176.600 -0.064 0.000 0.939 519 K CA -0.846 55.338 56.287 -0.172 0.000 0.812 519 K CB 2.819 35.218 32.500 -0.168 0.000 1.301 519 K HN 0.038 nan 8.250 nan 0.000 0.433 520 E N 1.654 121.821 120.200 -0.056 0.000 2.222 520 E HA 0.154 4.505 4.350 0.000 0.000 0.267 520 E C -0.771 175.816 176.600 -0.022 0.000 0.884 520 E CA -0.482 55.903 56.400 -0.026 0.000 0.764 520 E CB 0.933 30.619 29.700 -0.023 0.000 1.169 520 E HN 0.578 nan 8.360 nan 0.000 0.413 521 N N 2.506 121.190 118.700 -0.026 0.000 2.714 521 N HA -0.191 4.549 4.740 0.000 0.000 0.252 521 N C -0.871 174.625 175.510 -0.024 0.000 1.014 521 N CA 1.311 54.330 53.050 -0.052 0.000 0.735 521 N CB -1.396 37.048 38.487 -0.072 0.000 0.924 521 N HN 0.554 nan 8.380 nan 0.000 0.540 522 I N -3.439 117.143 120.570 0.020 0.000 2.947 522 I HA 0.680 4.850 4.170 0.000 0.000 0.314 522 I C 0.970 177.137 176.117 0.084 0.000 1.028 522 I CA -0.745 60.582 61.300 0.046 0.000 1.077 522 I CB 1.868 39.906 38.000 0.064 0.000 1.274 522 I HN 0.126 nan 8.210 nan 0.000 0.485 523 T N -1.480 113.130 114.554 0.093 0.000 2.912 523 T HA 0.260 4.610 4.350 0.000 0.000 0.280 523 T C 0.811 175.631 174.700 0.201 0.000 0.989 523 T CA -0.359 61.818 62.100 0.128 0.000 0.995 523 T CB 1.873 70.796 68.868 0.091 0.000 1.077 523 T HN 0.873 nan 8.240 nan 0.000 0.531 524 E N 0.696 121.050 120.200 0.257 0.000 2.049 524 E HA -0.140 4.210 4.350 0.000 0.000 0.198 524 E C -0.791 175.967 176.600 0.264 0.000 1.007 524 E CA 1.503 58.104 56.400 0.334 0.000 0.809 524 E CB -1.213 28.758 29.700 0.453 0.000 0.749 524 E HN 0.505 nan 8.360 nan 0.000 0.450 525 P HA -0.171 nan 4.420 nan 0.000 0.216 525 P C 0.555 177.939 177.300 0.139 0.000 1.150 525 P CA 1.668 64.857 63.100 0.148 0.000 0.843 525 P CB -0.048 31.720 31.700 0.112 0.000 0.787 526 E N -1.007 119.275 120.200 0.136 0.000 2.107 526 E HA -0.090 4.260 4.350 0.000 0.000 0.191 526 E C 2.008 178.700 176.600 0.154 0.000 0.982 526 E CA 0.767 57.240 56.400 0.122 0.000 0.809 526 E CB -0.485 29.273 29.700 0.097 0.000 0.756 526 E HN 0.271 nan 8.360 nan 0.000 0.459 527 I N 0.734 121.421 120.570 0.195 0.000 2.202 527 I HA -0.242 3.928 4.170 0.000 0.000 0.242 527 I C 2.095 178.354 176.117 0.236 0.000 1.091 527 I CA 0.566 62.006 61.300 0.234 0.000 1.368 527 I CB -0.075 38.090 38.000 0.275 0.000 1.058 527 I HN 0.112 nan 8.210 nan 0.000 0.410 528 L N 0.770 122.132 121.223 0.232 0.000 2.042 528 L HA -0.182 4.158 4.340 0.000 0.000 0.210 528 L C 2.686 179.631 176.870 0.125 0.000 1.076 528 L CA 2.151 57.087 54.840 0.159 0.000 0.749 528 L CB -1.496 40.643 42.059 0.134 0.000 0.893 528 L HN 0.225 nan 8.230 nan 0.000 0.432 529 A N -1.620 121.277 122.820 0.129 0.000 1.930 529 A HA -0.159 4.161 4.320 0.000 0.000 0.217 529 A C 2.459 180.124 177.584 0.134 0.000 1.175 529 A CA 1.852 53.959 52.037 0.116 0.000 0.627 529 A CB -0.579 18.483 19.000 0.102 0.000 0.815 529 A HN 0.464 nan 8.150 nan 0.000 0.443 530 S N 0.060 115.857 115.700 0.163 0.000 2.368 530 S HA -0.034 4.436 4.470 0.000 0.000 0.224 530 S C 1.788 176.501 174.600 0.190 0.000 1.029 530 S CA 1.322 59.647 58.200 0.209 0.000 0.988 530 S CB -0.414 62.963 63.200 0.295 0.000 0.838 530 S HN 0.506 nan 8.310 nan 0.000 0.462 531 L N 1.497 122.813 121.223 0.155 0.000 2.109 531 L HA -0.102 4.239 4.340 0.000 0.000 0.207 531 L C 2.513 179.427 176.870 0.073 0.000 1.086 531 L CA 1.117 56.013 54.840 0.093 0.000 0.760 531 L CB -0.626 41.449 42.059 0.027 0.000 0.910 531 L HN 0.251 nan 8.230 nan 0.000 0.437 532 D N 0.594 121.055 120.400 0.101 0.000 2.106 532 D HA -0.282 4.358 4.640 0.000 0.000 0.191 532 D C 2.018 178.386 176.300 0.113 0.000 0.997 532 D CA 1.643 55.734 54.000 0.152 0.000 0.834 532 D CB 0.101 40.994 40.800 0.156 0.000 0.956 532 D HN 0.330 nan 8.370 nan 0.000 0.448 533 E N -0.315 119.952 120.200 0.112 0.000 2.051 533 E HA -0.139 4.211 4.350 0.000 0.000 0.192 533 E C 2.582 179.231 176.600 0.080 0.000 0.991 533 E CA 0.600 57.057 56.400 0.095 0.000 0.799 533 E CB -0.098 29.674 29.700 0.120 0.000 0.748 533 E HN 0.334 nan 8.360 nan 0.000 0.449 534 L N 0.529 121.834 121.223 0.138 0.000 2.056 534 L HA -0.158 4.182 4.340 0.000 0.000 0.207 534 L C 2.619 179.668 176.870 0.298 0.000 1.078 534 L CA 0.794 55.770 54.840 0.228 0.000 0.749 534 L CB -0.360 41.879 42.059 0.299 0.000 0.901 534 L HN 0.206 nan 8.230 nan 0.000 0.433 535 I N 0.060 120.735 120.570 0.174 0.000 2.286 535 I HA -0.212 3.958 4.170 0.000 0.000 0.248 535 I C 2.619 178.640 176.117 -0.161 0.000 1.115 535 I CA 1.392 62.763 61.300 0.119 0.000 1.392 535 I CB -0.753 37.228 38.000 -0.032 0.000 1.065 535 I HN 0.272 nan 8.210 nan 0.000 0.418 536 G N 0.670 109.111 108.800 -0.597 0.000 2.421 536 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 536 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 536 G C 1.803 176.598 174.900 -0.175 0.000 1.171 536 G CA 0.432 45.116 45.100 -0.693 0.000 0.775 536 G HN 0.289 nan 8.290 nan 0.000 0.543 537 R N -1.177 119.302 120.500 -0.035 0.000 2.096 537 R HA -0.102 4.238 4.340 0.000 0.000 0.235 537 R C 2.275 178.488 176.300 -0.145 0.000 1.127 537 R CA 1.319 57.443 56.100 0.040 0.000 0.968 537 R CB -0.402 30.029 30.300 0.217 0.000 0.861 537 R HN 0.554 nan 8.270 nan 0.000 0.440 538 W N 1.565 122.595 121.300 -0.451 0.000 2.379 538 W HA -0.097 4.564 4.660 0.000 0.000 0.307 538 W C 2.212 178.418 176.519 -0.522 0.000 1.200 538 W CA 1.398 58.195 57.345 -0.914 0.000 1.297 538 W CB -0.490 28.733 29.460 -0.396 0.000 1.140 538 W HN 0.066 nan 8.180 nan 0.000 0.507 539 A N 0.466 123.083 122.820 -0.340 0.000 1.948 539 A HA -0.243 4.078 4.320 0.000 0.000 0.220 539 A C 1.965 179.341 177.584 -0.346 0.000 1.177 539 A CA 2.304 54.085 52.037 -0.426 0.000 0.636 539 A CB -0.608 18.295 19.000 -0.162 0.000 0.815 539 A HN 0.437 nan 8.150 nan 0.000 0.449 540 K N -1.255 119.000 120.400 -0.241 0.000 2.308 540 K HA 0.059 4.379 4.320 0.000 0.000 0.197 540 K C 1.261 177.773 176.600 -0.147 0.000 1.049 540 K CA 0.973 57.166 56.287 -0.157 0.000 0.991 540 K CB 0.208 32.668 32.500 -0.067 0.000 0.836 540 K HN 0.572 nan 8.250 nan 0.000 0.500 541 E N 0.916 121.002 120.200 -0.190 0.000 2.498 541 E HA 0.009 4.359 4.350 0.000 0.000 0.203 541 E C -0.225 176.345 176.600 -0.049 0.000 1.013 541 E CA -0.250 56.123 56.400 -0.047 0.000 0.927 541 E CB 0.482 30.296 29.700 0.190 0.000 1.012 541 E HN 0.201 nan 8.360 nan 0.000 0.482 542 R N 1.499 121.804 120.500 -0.326 0.000 2.594 542 R HA 0.236 4.577 4.340 0.000 0.000 0.272 542 R C -0.113 176.145 176.300 -0.069 0.000 1.074 542 R CA -0.258 55.726 56.100 -0.192 0.000 1.105 542 R CB 0.799 30.816 30.300 -0.472 0.000 1.008 542 R HN -0.129 nan 8.270 nan 0.000 0.472 543 E N 0.923 121.151 120.200 0.046 0.000 2.369 543 E HA 0.204 4.554 4.350 0.000 0.000 0.255 543 E C -0.196 176.396 176.600 -0.014 0.000 1.172 543 E CA -0.480 55.934 56.400 0.023 0.000 0.932 543 E CB 0.768 30.503 29.700 0.058 0.000 1.040 543 E HN 0.730 nan 8.360 nan 0.000 0.454 544 A N 0.953 123.762 122.820 -0.018 0.000 2.537 544 A HA 0.317 4.638 4.320 0.000 0.000 0.260 544 A C 1.094 178.676 177.584 -0.004 0.000 1.082 544 A CA 0.769 52.789 52.037 -0.028 0.000 0.765 544 A CB -0.953 18.035 19.000 -0.020 0.000 1.019 544 A HN 0.799 nan 8.150 nan 0.000 0.507 545 G N 1.658 110.450 108.800 -0.013 0.000 2.179 545 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 545 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 545 G C 0.082 175.029 174.900 0.078 0.000 1.010 545 G CA 0.604 45.719 45.100 0.025 0.000 0.736 545 G HN 1.139 nan 8.290 nan 0.000 0.513 546 E N 0.492 120.756 120.200 0.106 0.000 2.229 546 E HA 0.527 4.877 4.350 0.000 0.000 0.283 546 E C 1.180 178.022 176.600 0.403 0.000 1.030 546 E CA -0.095 56.429 56.400 0.207 0.000 0.836 546 E CB 0.320 30.152 29.700 0.220 0.000 1.068 546 E HN 0.390 nan 8.360 nan 0.000 0.401 547 G N 3.158 112.136 108.800 0.296 0.000 2.569 547 G HA2 -0.049 3.911 3.960 0.000 0.000 0.249 547 G HA3 -0.049 3.911 3.960 0.000 0.000 0.249 547 G C 0.265 175.233 174.900 0.113 0.000 1.216 547 G CA -0.493 44.759 45.100 0.253 0.000 0.845 547 G HN 0.746 nan 8.290 nan 0.000 0.568 548 F N 1.678 121.249 119.950 -0.632 0.000 2.069 548 F HA -0.062 4.465 4.527 0.000 0.000 0.298 548 F C 2.470 178.024 175.800 -0.410 0.000 1.113 548 F CA 2.588 59.881 58.000 -1.178 0.000 1.214 548 F CB -0.467 37.688 39.000 -1.408 0.000 0.978 548 F HN 0.454 nan 8.300 nan 0.000 0.474 549 G N -0.109 108.557 108.800 -0.223 0.000 2.491 549 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 549 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 549 G C 1.404 176.180 174.900 -0.206 0.000 1.180 549 G CA 1.178 46.160 45.100 -0.197 0.000 0.774 549 G HN 0.358 nan 8.290 nan 0.000 0.562 550 D N -0.146 120.194 120.400 -0.100 0.000 2.123 550 D HA -0.107 4.533 4.640 0.000 0.000 0.196 550 D C 1.990 178.244 176.300 -0.076 0.000 0.992 550 D CA 0.604 54.570 54.000 -0.058 0.000 0.833 550 D CB -0.373 40.439 40.800 0.020 0.000 0.954 550 D HN 0.298 nan 8.370 nan 0.000 0.455 551 F N 1.803 121.648 119.950 -0.174 0.000 2.102 551 F HA -0.240 4.287 4.527 0.000 0.000 0.298 551 F C 2.494 178.140 175.800 -0.256 0.000 1.105 551 F CA 2.261 60.176 58.000 -0.141 0.000 1.239 551 F CB -0.742 38.258 39.000 -0.001 0.000 0.991 551 F HN -0.007 nan 8.300 nan 0.000 0.474 552 T N -2.158 112.073 114.554 -0.538 0.000 2.803 552 T HA -0.159 4.191 4.350 0.000 0.000 0.269 552 T C 1.982 176.416 174.700 -0.443 0.000 1.052 552 T CA 1.584 63.335 62.100 -0.583 0.000 1.136 552 T CB -1.259 67.259 68.868 -0.583 0.000 0.864 552 T HN 0.168 nan 8.240 nan 0.000 0.467 553 V N 1.332 121.043 119.914 -0.337 0.000 2.407 553 V HA 0.028 4.148 4.120 0.000 0.000 0.245 553 V C 2.954 178.906 176.094 -0.238 0.000 1.041 553 V CA 1.689 63.848 62.300 -0.235 0.000 1.040 553 V CB -0.668 31.058 31.823 -0.161 0.000 0.671 553 V HN 0.461 nan 8.190 nan 0.000 0.455 554 R N 0.748 121.084 120.500 -0.273 0.000 2.073 554 R HA -0.106 4.234 4.340 0.000 0.000 0.234 554 R C 1.992 178.111 176.300 -0.301 0.000 1.134 554 R CA 1.700 57.659 56.100 -0.235 0.000 0.952 554 R CB -0.405 29.788 30.300 -0.179 0.000 0.850 554 R HN 0.456 nan 8.270 nan 0.000 0.433 555 A N -0.178 122.321 122.820 -0.535 0.000 2.235 555 A HA 0.179 4.500 4.320 0.000 0.000 0.208 555 A C 1.260 178.660 177.584 -0.306 0.000 1.172 555 A CA 0.744 52.478 52.037 -0.505 0.000 0.786 555 A CB -0.436 17.991 19.000 -0.955 0.000 0.804 555 A HN 0.653 nan 8.150 nan 0.000 0.479 556 G N -0.635 108.013 108.800 -0.253 0.000 2.179 556 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 556 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 556 G C 0.705 175.524 174.900 -0.134 0.000 1.010 556 G CA 0.577 45.582 45.100 -0.158 0.000 0.736 556 G HN 0.517 nan 8.290 nan 0.000 0.513 557 I N -1.204 119.249 120.570 -0.195 0.000 2.761 557 I HA 0.257 4.427 4.170 0.000 0.000 0.261 557 I C 0.997 177.056 176.117 -0.097 0.000 1.198 557 I CA 0.735 61.949 61.300 -0.144 0.000 1.482 557 I CB 0.116 37.970 38.000 -0.243 0.000 1.100 557 I HN 0.310 nan 8.210 nan 0.000 0.445 558 I N -0.526 119.967 120.570 -0.129 0.000 2.775 558 I HA 0.305 4.475 4.170 0.000 0.000 0.295 558 I C -0.709 175.361 176.117 -0.079 0.000 1.287 558 I CA -0.586 60.671 61.300 -0.072 0.000 1.029 558 I CB 1.572 39.499 38.000 -0.121 0.000 1.282 558 I HN -0.178 nan 8.210 nan 0.000 0.426 559 R N 6.952 127.426 120.500 -0.043 0.000 2.441 559 R HA 0.473 4.813 4.340 0.000 0.000 0.284 559 R C -2.406 173.862 176.300 -0.054 0.000 1.070 559 R CA -1.522 54.549 56.100 -0.047 0.000 1.047 559 R CB 0.479 30.763 30.300 -0.027 0.000 1.016 559 R HN 0.408 nan 8.270 nan 0.000 0.477 560 P HA 0.095 nan 4.420 nan 0.000 0.274 560 P C -0.477 176.791 177.300 -0.054 0.000 1.237 560 P CA -0.348 62.714 63.100 -0.063 0.000 0.793 560 P CB 0.811 32.471 31.700 -0.066 0.000 0.977 561 V N 3.539 123.418 119.914 -0.058 0.000 2.318 561 V HA 0.102 4.223 4.120 0.000 0.000 0.271 561 V C 1.540 177.596 176.094 -0.064 0.000 1.030 561 V CA 0.004 62.267 62.300 -0.061 0.000 0.844 561 V CB 0.283 32.063 31.823 -0.071 0.000 1.015 561 V HN 0.453 nan 8.190 nan 0.000 0.460 562 L N 2.170 123.358 121.223 -0.057 0.000 2.416 562 L HA 0.361 4.701 4.340 0.000 0.000 0.216 562 L C 0.560 177.394 176.870 -0.060 0.000 1.098 562 L CA 0.602 55.409 54.840 -0.055 0.000 0.840 562 L CB 0.280 42.313 42.059 -0.044 0.000 0.981 562 L HN 0.584 nan 8.230 nan 0.000 0.462 563 D N -0.595 119.764 120.400 -0.068 0.000 2.668 563 D HA 0.126 4.766 4.640 0.000 0.000 0.247 563 D C -1.806 174.422 176.300 -0.120 0.000 1.268 563 D CA -1.575 52.376 54.000 -0.082 0.000 0.842 563 D CB 1.018 41.781 40.800 -0.062 0.000 1.399 563 D HN -0.227 nan 8.370 nan 0.000 0.530 564 P HA -0.300 nan 4.420 nan 0.000 0.222 564 P C 1.261 178.343 177.300 -0.363 0.000 1.157 564 P CA 1.778 64.767 63.100 -0.185 0.000 0.905 564 P CB 0.196 31.816 31.700 -0.132 0.000 0.792 565 A N -0.790 121.658 122.820 -0.620 0.000 2.070 565 A HA -0.155 4.165 4.320 0.000 0.000 0.220 565 A C 2.293 179.665 177.584 -0.354 0.000 1.159 565 A CA 1.643 53.063 52.037 -1.028 0.000 0.656 565 A CB -0.821 17.721 19.000 -0.762 0.000 0.800 565 A HN 0.198 nan 8.150 nan 0.000 0.453 566 R N -1.435 118.960 120.500 -0.174 0.000 2.342 566 R HA 0.058 4.398 4.340 0.000 0.000 0.204 566 R C 0.340 176.648 176.300 0.013 0.000 0.882 566 R CA 0.810 56.886 56.100 -0.041 0.000 1.041 566 R CB 0.402 30.681 30.300 -0.035 0.000 1.188 566 R HN 0.584 nan 8.270 nan 0.000 0.598 567 D N -0.055 120.337 120.400 -0.013 0.000 2.535 567 D HA -0.034 4.606 4.640 0.000 0.000 0.229 567 D C 1.213 177.511 176.300 -0.003 0.000 1.238 567 D CA -0.199 53.808 54.000 0.011 0.000 0.824 567 D CB 0.233 41.027 40.800 -0.010 0.000 1.045 567 D HN 0.051 nan 8.370 nan 0.000 0.500 568 L N -0.326 120.882 121.223 -0.025 0.000 2.072 568 L HA 0.233 4.573 4.340 0.000 0.000 0.205 568 L C -0.019 176.727 176.870 -0.206 0.000 1.079 568 L CA 1.170 55.915 54.840 -0.158 0.000 0.752 568 L CB -0.280 41.620 42.059 -0.265 0.000 0.906 568 L HN -0.010 nan 8.230 nan 0.000 0.436 569 W N 1.075 122.412 121.300 0.061 0.000 2.365 569 W HA 0.348 5.008 4.660 0.000 0.000 0.316 569 W C 0.543 177.085 176.519 0.037 0.000 1.164 569 W CA -0.881 56.501 57.345 0.063 0.000 1.204 569 W CB 0.372 29.878 29.460 0.077 0.000 1.213 569 W HN -0.069 nan 8.180 nan 0.000 0.539 570 D N 0.000 120.560 120.400 0.266 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 54.093 54.000 0.155 0.000 0.868 570 D CB 0.000 40.861 40.800 0.102 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683