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 3e7g_1_C DATA FIRST_RESID 83 DATA SEQUENCE RHVRIKNWGS GMTFQDTLHH KAKGILTCRS KSCLGSIMTP KSLTRGPRDK DATA SEQUENCE PTPPDELLPQ AIEFVNQYYG SFKEAKIEEH LARVEAVTKE IETTGTYQLT DATA SEQUENCE GDELIFATKQ AWRNAPRCIG RIQWSNLQVF DARSCSTARE MFEHICRHVR DATA SEQUENCE YSTNNGNIRS AITVFPQRSD GKHDFRVWNA QLIRYAGYQM PDGSIRGDPA DATA SEQUENCE NVEFTQLCID LGWKPKYGRF DVVPLVLQAN GRDPELFEIP PDLVLEVAME DATA SEQUENCE HPKYEWFREL ELKWYALPAV ANMLLEVGGL EFPGCPFNGW YMGTEIGVRD DATA SEQUENCE FCDVQRYNIL EEVGRRMGLE THKLASLWKD QAVVEINIAV LHSFQKQNVT DATA SEQUENCE IMDHHSAAES FMKYMQNEYR SRGGCPADWI WLVPPMSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ VEAWKTHVWQ DEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 R HA 0.000 nan 4.340 nan 0.000 0.208 83 R C 0.000 176.512 176.300 0.354 0.000 0.893 83 R CA 0.000 56.191 56.100 0.152 0.000 0.921 83 R CB 0.000 30.305 30.300 0.008 0.000 0.687 84 H N -2.447 116.768 119.070 0.242 0.000 3.081 84 H HA 0.694 5.246 4.556 -0.007 0.000 0.322 84 H C -1.371 174.017 175.328 0.099 0.000 1.266 84 H CA -0.330 55.839 56.048 0.201 0.000 1.279 84 H CB 0.872 30.725 29.762 0.151 0.000 1.954 84 H HN 0.244 nan 8.280 nan 0.000 0.530 85 V N 2.194 122.220 119.914 0.186 0.000 2.539 85 V HA 0.474 4.590 4.120 -0.007 0.000 0.292 85 V C 0.470 176.670 176.094 0.177 0.000 1.045 85 V CA -0.758 61.577 62.300 0.059 0.000 0.945 85 V CB 1.350 33.066 31.823 -0.177 0.000 0.993 85 V HN 0.857 nan 8.190 nan 0.000 0.464 86 R N 4.728 125.313 120.500 0.142 0.000 2.346 86 R HA 0.724 5.060 4.340 -0.007 0.000 0.311 86 R C -0.808 175.514 176.300 0.036 0.000 0.983 86 R CA -0.472 55.686 56.100 0.097 0.000 0.880 86 R CB 1.009 31.364 30.300 0.092 0.000 1.100 86 R HN 0.823 nan 8.270 nan 0.000 0.453 87 I N 0.241 120.813 120.570 0.004 0.000 2.608 87 I HA 0.558 4.724 4.170 -0.007 0.000 0.295 87 I C -1.110 174.945 176.117 -0.103 0.000 1.049 87 I CA -1.051 60.252 61.300 0.005 0.000 1.063 87 I CB 2.134 40.179 38.000 0.075 0.000 1.248 87 I HN 0.531 nan 8.210 nan 0.000 0.424 88 K N 3.709 124.025 120.400 -0.139 0.000 2.267 88 K HA 0.406 4.722 4.320 -0.007 0.000 0.246 88 K C -1.259 175.173 176.600 -0.280 0.000 0.954 88 K CA -0.728 55.342 56.287 -0.361 0.000 0.824 88 K CB 2.026 34.108 32.500 -0.697 0.000 1.167 88 K HN 0.828 nan 8.250 nan 0.000 0.431 89 N N 2.840 121.363 118.700 -0.295 0.000 2.501 89 N HA 0.184 4.920 4.740 -0.007 0.000 0.245 89 N C -0.329 175.127 175.510 -0.090 0.000 0.974 89 N CA -0.637 52.384 53.050 -0.049 0.000 0.941 89 N CB 0.495 38.963 38.487 -0.032 0.000 1.122 89 N HN 0.548 nan 8.380 nan 0.000 0.507 90 W N 2.061 123.436 121.300 0.126 0.000 2.825 90 W HA 0.198 4.854 4.660 -0.007 0.000 0.243 90 W C 1.945 178.523 176.519 0.097 0.000 1.293 90 W CA 0.005 57.421 57.345 0.118 0.000 1.403 90 W CB 0.245 29.803 29.460 0.165 0.000 1.134 90 W HN 0.654 nan 8.180 nan 0.000 0.666 91 G N -0.921 108.031 108.800 0.253 0.000 2.662 91 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.212 91 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.212 91 G C 1.399 176.307 174.900 0.013 0.000 1.141 91 G CA 0.971 46.099 45.100 0.048 0.000 0.797 91 G HN 0.255 nan 8.290 nan 0.000 0.531 92 S N -1.992 113.712 115.700 0.008 0.000 2.604 92 S HA 0.403 4.869 4.470 -0.007 0.000 0.235 92 S C 1.817 176.368 174.600 -0.082 0.000 1.043 92 S CA 1.002 59.181 58.200 -0.034 0.000 0.997 92 S CB 0.551 63.731 63.200 -0.033 0.000 0.956 92 S HN 1.404 nan 8.310 nan 0.000 0.535 93 G N 1.791 110.517 108.800 -0.123 0.000 2.253 93 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.251 93 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.251 93 G C 0.113 174.861 174.900 -0.253 0.000 0.998 93 G CA 0.343 45.329 45.100 -0.191 0.000 0.621 93 G HN 0.660 nan 8.290 nan 0.000 0.524 94 M N 1.793 121.241 119.600 -0.255 0.000 2.246 94 M HA 0.424 4.900 4.480 -0.007 0.000 0.327 94 M C 0.183 176.181 176.300 -0.503 0.000 1.090 94 M CA 1.224 56.308 55.300 -0.360 0.000 1.087 94 M CB 0.352 32.722 32.600 -0.383 0.000 1.587 94 M HN 0.216 nan 8.290 nan 0.000 0.444 95 T N 4.418 118.634 114.554 -0.563 0.000 2.906 95 T HA 0.679 5.025 4.350 -0.007 0.000 0.295 95 T C -1.364 172.945 174.700 -0.653 0.000 1.061 95 T CA -0.444 61.333 62.100 -0.539 0.000 1.000 95 T CB 1.019 69.701 68.868 -0.311 0.000 1.103 95 T HN 0.536 nan 8.240 nan 0.000 0.486 96 F N 0.786 120.568 119.950 -0.280 0.000 2.588 96 F HA 0.506 5.029 4.527 -0.006 0.000 0.314 96 F C 0.189 175.820 175.800 -0.282 0.000 1.069 96 F CA -1.184 56.577 58.000 -0.398 0.000 0.931 96 F CB 2.263 40.704 39.000 -0.930 0.000 1.260 96 F HN 0.238 nan 8.300 nan 0.000 0.465 97 Q N 1.930 121.748 119.800 0.030 0.000 2.341 97 Q HA 0.184 4.520 4.340 -0.007 0.000 0.268 97 Q C -1.545 174.560 176.000 0.176 0.000 1.013 97 Q CA -0.713 55.062 55.803 -0.046 0.000 0.798 97 Q CB 2.329 30.834 28.738 -0.389 0.000 1.253 97 Q HN 0.432 nan 8.270 nan 0.000 0.457 98 D N 1.805 122.369 120.400 0.274 0.000 2.274 98 D HA 0.117 4.753 4.640 -0.007 0.000 0.239 98 D C 0.361 176.843 176.300 0.302 0.000 1.104 98 D CA 0.002 54.236 54.000 0.390 0.000 0.840 98 D CB 1.404 42.438 40.800 0.390 0.000 1.100 98 D HN 0.671 nan 8.370 nan 0.000 0.477 99 T N 0.984 115.650 114.554 0.187 0.000 2.955 99 T HA -0.036 4.310 4.350 -0.007 0.000 0.251 99 T C 1.836 176.448 174.700 -0.146 0.000 1.002 99 T CA -0.255 61.881 62.100 0.059 0.000 0.970 99 T CB 0.058 69.002 68.868 0.127 0.000 1.091 99 T HN 0.249 nan 8.240 nan 0.000 0.495 100 L N 3.215 124.394 121.223 -0.074 0.000 2.191 100 L HA -0.066 4.270 4.340 -0.007 0.000 0.212 100 L C 2.470 179.136 176.870 -0.340 0.000 1.103 100 L CA 1.764 56.528 54.840 -0.126 0.000 0.769 100 L CB -0.902 41.131 42.059 -0.044 0.000 0.908 100 L HN 0.580 nan 8.230 nan 0.000 0.438 101 H N -2.610 116.042 119.070 -0.696 0.000 2.560 101 H HA -0.168 4.385 4.556 -0.005 0.000 0.283 101 H C 1.544 176.527 175.328 -0.575 0.000 1.028 101 H CA 1.708 57.024 56.048 -1.220 0.000 1.221 101 H CB -0.942 28.133 29.762 -1.146 0.000 1.363 101 H HN 0.599 nan 8.280 nan 0.000 0.594 102 H N 1.094 119.686 119.070 -0.797 0.000 2.462 102 H HA 0.057 4.610 4.556 -0.005 0.000 0.292 102 H C 1.585 176.754 175.328 -0.264 0.000 1.049 102 H CA 0.791 56.526 56.048 -0.520 0.000 1.334 102 H CB 0.425 29.938 29.762 -0.416 0.000 1.404 102 H HN 0.347 nan 8.280 nan 0.000 0.544 103 K N 0.721 121.062 120.400 -0.098 0.000 2.487 103 K HA 0.193 4.509 4.320 -0.007 0.000 0.192 103 K C 0.615 177.198 176.600 -0.028 0.000 1.027 103 K CA -0.067 56.195 56.287 -0.040 0.000 1.054 103 K CB 0.666 33.155 32.500 -0.017 0.000 0.824 103 K HN 0.125 nan 8.250 nan 0.000 0.510 104 A N 2.116 124.896 122.820 -0.066 0.000 2.425 104 A HA 0.072 4.388 4.320 -0.007 0.000 0.242 104 A C -0.141 177.441 177.584 -0.002 0.000 1.077 104 A CA -0.037 51.997 52.037 -0.005 0.000 0.781 104 A CB 0.252 19.245 19.000 -0.012 0.000 1.020 104 A HN 0.133 nan 8.150 nan 0.000 0.494 105 K N 0.953 121.353 120.400 0.000 0.000 2.249 105 K HA 0.324 4.640 4.320 -0.007 0.000 0.280 105 K C 0.578 177.180 176.600 0.003 0.000 1.033 105 K CA 0.274 56.559 56.287 -0.003 0.000 0.946 105 K CB 1.107 33.599 32.500 -0.013 0.000 1.005 105 K HN 0.734 nan 8.250 nan 0.000 0.469 106 G N 3.488 112.293 108.800 0.008 0.000 3.101 106 G HA2 0.210 4.166 3.960 -0.007 0.000 0.272 106 G HA3 0.210 4.166 3.960 -0.007 0.000 0.272 106 G C 0.657 175.566 174.900 0.014 0.000 0.801 106 G CA -0.225 44.884 45.100 0.015 0.000 1.978 106 G HN 0.753 nan 8.290 nan 0.000 0.591 107 I N -1.520 119.058 120.570 0.014 0.000 4.240 107 I HA 0.428 4.594 4.170 -0.007 0.000 0.331 107 I C 0.210 176.344 176.117 0.028 0.000 1.381 107 I CA -0.488 60.822 61.300 0.017 0.000 1.136 107 I CB 0.189 38.197 38.000 0.013 0.000 1.137 107 I HN -0.027 nan 8.210 nan 0.000 0.411 108 L N 2.355 123.599 121.223 0.034 0.000 2.439 108 L HA 0.165 4.501 4.340 -0.007 0.000 0.269 108 L C 1.551 178.446 176.870 0.043 0.000 1.179 108 L CA 0.124 54.991 54.840 0.045 0.000 0.828 108 L CB 1.250 43.343 42.059 0.056 0.000 1.106 108 L HN 0.336 nan 8.230 nan 0.000 0.467 109 T N -2.439 112.143 114.554 0.046 0.000 3.235 109 T HA 0.134 4.481 4.350 -0.007 0.000 0.251 109 T C 0.365 175.088 174.700 0.039 0.000 1.060 109 T CA -0.534 61.590 62.100 0.040 0.000 0.949 109 T CB -0.581 68.312 68.868 0.042 0.000 1.020 109 T HN 0.426 nan 8.240 nan 0.000 0.564 110 C N 2.227 121.552 119.300 0.042 0.000 2.466 110 C HA 0.817 5.273 4.460 -0.007 0.000 0.379 110 C C 0.640 175.649 174.990 0.033 0.000 1.251 110 C CA -0.905 58.136 59.018 0.038 0.000 2.263 110 C CB 0.325 28.091 27.740 0.044 0.000 2.511 110 C HN 0.632 nan 8.230 nan 0.000 0.573 111 R N 0.714 121.230 120.500 0.027 0.000 2.922 111 R HA 0.444 4.781 4.340 -0.007 0.000 0.256 111 R C 0.975 177.287 176.300 0.020 0.000 1.138 111 R CA -0.413 55.700 56.100 0.023 0.000 0.995 111 R CB 0.397 30.709 30.300 0.020 0.000 1.226 111 R HN 0.685 nan 8.270 nan 0.000 0.481 112 S N -0.322 115.389 115.700 0.017 0.000 2.481 112 S HA -0.025 4.441 4.470 -0.007 0.000 0.231 112 S C 1.084 175.690 174.600 0.012 0.000 0.996 112 S CA 0.619 58.828 58.200 0.014 0.000 0.942 112 S CB -0.056 63.152 63.200 0.013 0.000 0.768 112 S HN 0.380 nan 8.310 nan 0.000 0.520 113 K N 1.365 121.773 120.400 0.012 0.000 2.186 113 K HA 0.118 4.434 4.320 -0.007 0.000 0.202 113 K C 0.404 177.010 176.600 0.011 0.000 1.052 113 K CA 0.880 57.174 56.287 0.011 0.000 0.965 113 K CB 0.148 32.654 32.500 0.011 0.000 0.746 113 K HN 0.609 nan 8.250 nan 0.000 0.457 114 S N -0.947 114.761 115.700 0.014 0.000 2.542 114 S HA 0.167 4.633 4.470 -0.007 0.000 0.276 114 S C -0.967 173.644 174.600 0.019 0.000 1.148 114 S CA -1.263 56.946 58.200 0.015 0.000 0.886 114 S CB 1.272 64.481 63.200 0.016 0.000 1.109 114 S HN 0.180 nan 8.310 nan 0.000 0.458 115 C N 4.083 123.393 119.300 0.017 0.000 2.255 115 C HA 0.711 5.167 4.460 -0.007 0.000 0.326 115 C C 0.526 175.535 174.990 0.031 0.000 1.258 115 C CA -0.644 58.387 59.018 0.023 0.000 1.676 115 C CB -1.346 26.402 27.740 0.014 0.000 2.314 115 C HN 0.877 nan 8.230 nan 0.000 0.509 116 L N 5.885 127.133 121.223 0.042 0.000 2.741 116 L HA 0.316 4.652 4.340 -0.007 0.000 0.237 116 L C 2.241 179.153 176.870 0.070 0.000 1.178 116 L CA 0.893 55.765 54.840 0.052 0.000 0.973 116 L CB -0.286 41.804 42.059 0.052 0.000 1.255 116 L HN 1.018 nan 8.230 nan 0.000 0.498 117 G N -0.291 108.551 108.800 0.070 0.000 2.507 117 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.221 117 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.221 117 G C 1.631 176.608 174.900 0.129 0.000 1.119 117 G CA 1.196 46.352 45.100 0.094 0.000 0.751 117 G HN 0.522 nan 8.290 nan 0.000 0.574 118 S N -0.125 115.644 115.700 0.115 0.000 2.650 118 S HA 0.265 4.731 4.470 -0.007 0.000 0.219 118 S C 0.780 175.470 174.600 0.150 0.000 0.960 118 S CA -0.529 57.755 58.200 0.141 0.000 0.925 118 S CB -0.151 63.110 63.200 0.101 0.000 0.775 118 S HN 0.041 nan 8.310 nan 0.000 0.525 119 I N 2.726 123.379 120.570 0.138 0.000 2.452 119 I HA 0.162 4.328 4.170 -0.007 0.000 0.287 119 I C 1.653 177.881 176.117 0.185 0.000 1.079 119 I CA -0.149 61.229 61.300 0.131 0.000 1.387 119 I CB 0.036 38.095 38.000 0.098 0.000 1.404 119 I HN 0.321 nan 8.210 nan 0.000 0.522 120 M N 4.029 123.744 119.600 0.192 0.000 2.084 120 M HA -0.133 4.343 4.480 -0.007 0.000 0.259 120 M C 0.621 177.028 176.300 0.177 0.000 1.072 120 M CA 1.777 57.243 55.300 0.276 0.000 1.107 120 M CB -0.304 32.421 32.600 0.209 0.000 1.299 120 M HN 0.525 nan 8.290 nan 0.000 0.413 121 T N 2.474 117.055 114.554 0.044 0.000 3.378 121 T HA 0.319 4.665 4.350 -0.007 0.000 0.359 121 T C -2.242 172.476 174.700 0.030 0.000 1.815 121 T CA -1.102 60.947 62.100 -0.084 0.000 1.509 121 T CB 0.352 69.076 68.868 -0.240 0.000 1.049 121 T HN 0.233 nan 8.240 nan 0.000 0.705 122 P HA 0.265 nan 4.420 nan 0.000 0.272 122 P C 0.658 178.031 177.300 0.122 0.000 1.223 122 P CA -0.428 62.737 63.100 0.108 0.000 0.784 122 P CB 1.530 33.301 31.700 0.118 0.000 0.923 123 K N 0.819 121.270 120.400 0.085 0.000 2.152 123 K HA -0.121 4.195 4.320 -0.007 0.000 0.206 123 K C 2.155 178.816 176.600 0.101 0.000 1.048 123 K CA 1.998 58.331 56.287 0.077 0.000 0.933 123 K CB -0.388 32.139 32.500 0.045 0.000 0.721 123 K HN 0.570 nan 8.250 nan 0.000 0.447 124 S N 1.228 116.990 115.700 0.103 0.000 2.400 124 S HA -0.114 4.352 4.470 -0.007 0.000 0.232 124 S C 1.664 176.377 174.600 0.189 0.000 1.025 124 S CA 0.949 59.214 58.200 0.107 0.000 0.993 124 S CB -0.356 62.892 63.200 0.080 0.000 0.808 124 S HN 0.232 nan 8.310 nan 0.000 0.478 125 L N 1.480 122.854 121.223 0.251 0.000 2.685 125 L HA 0.275 4.611 4.340 -0.007 0.000 0.233 125 L C -0.024 177.161 176.870 0.525 0.000 1.173 125 L CA -0.080 54.984 54.840 0.374 0.000 0.961 125 L CB -0.262 41.973 42.059 0.294 0.000 1.217 125 L HN 0.212 nan 8.230 nan 0.000 0.478 126 T N -0.228 114.549 114.554 0.371 0.000 2.855 126 T HA 0.499 4.845 4.350 -0.007 0.000 0.281 126 T C -0.433 174.314 174.700 0.078 0.000 1.007 126 T CA -0.494 61.775 62.100 0.281 0.000 1.009 126 T CB 2.337 71.311 68.868 0.176 0.000 0.983 126 T HN -0.047 nan 8.240 nan 0.000 0.455 127 R N 1.474 121.986 120.500 0.022 0.000 2.467 127 R HA 0.574 4.910 4.340 -0.007 0.000 0.299 127 R C 0.301 176.571 176.300 -0.049 0.000 1.120 127 R CA -0.366 55.646 56.100 -0.147 0.000 0.940 127 R CB 0.359 30.465 30.300 -0.323 0.000 1.161 127 R HN 0.833 nan 8.270 nan 0.000 0.506 128 G N 3.178 111.946 108.800 -0.054 0.000 2.553 128 G HA2 0.371 4.327 3.960 -0.007 0.000 0.278 128 G HA3 0.371 4.327 3.960 -0.007 0.000 0.278 128 G C -1.998 172.875 174.900 -0.045 0.000 1.349 128 G CA -0.888 44.186 45.100 -0.044 0.000 1.037 128 G HN 0.566 nan 8.290 nan 0.000 0.508 129 P HA 0.391 nan 4.420 nan 0.000 0.276 129 P C -0.709 176.571 177.300 -0.034 0.000 1.261 129 P CA -0.294 62.783 63.100 -0.038 0.000 0.800 129 P CB 1.283 32.956 31.700 -0.047 0.000 1.066 130 R N -0.436 120.048 120.500 -0.025 0.000 2.817 130 R HA 0.367 4.703 4.340 -0.007 0.000 0.268 130 R C -0.427 175.864 176.300 -0.015 0.000 1.027 130 R CA -0.537 55.551 56.100 -0.021 0.000 0.928 130 R CB 1.067 31.356 30.300 -0.018 0.000 1.228 130 R HN 0.394 nan 8.270 nan 0.000 0.469 131 D N -0.766 119.628 120.400 -0.010 0.000 2.525 131 D HA 0.169 4.805 4.640 -0.007 0.000 0.231 131 D C -0.567 175.737 176.300 0.006 0.000 1.216 131 D CA -0.219 53.778 54.000 -0.006 0.000 0.813 131 D CB 0.562 41.354 40.800 -0.013 0.000 1.108 131 D HN 0.168 nan 8.370 nan 0.000 0.524 132 K N 0.281 120.685 120.400 0.005 0.000 2.469 132 K HA 0.547 4.863 4.320 -0.007 0.000 0.254 132 K C -2.899 173.705 176.600 0.007 0.000 0.939 132 K CA -1.935 54.358 56.287 0.009 0.000 0.812 132 K CB 2.471 34.973 32.500 0.004 0.000 1.301 132 K HN -0.210 nan 8.250 nan 0.000 0.433 133 P HA 0.019 nan 4.420 nan 0.000 0.271 133 P C -0.713 176.587 177.300 -0.001 0.000 1.244 133 P CA -0.267 62.835 63.100 0.003 0.000 0.793 133 P CB 0.381 32.085 31.700 0.007 0.000 0.984 134 T N 2.505 117.057 114.554 -0.004 0.000 2.814 134 T HA 0.242 4.588 4.350 -0.007 0.000 0.297 134 T C -2.191 172.515 174.700 0.010 0.000 0.956 134 T CA -0.867 61.232 62.100 -0.001 0.000 1.123 134 T CB -0.336 68.531 68.868 -0.002 0.000 0.902 134 T HN 0.261 nan 8.240 nan 0.000 0.528 135 P HA 0.149 nan 4.420 nan 0.000 0.266 135 P C -1.920 175.391 177.300 0.018 0.000 1.215 135 P CA -1.249 61.858 63.100 0.012 0.000 0.763 135 P CB 0.261 31.965 31.700 0.007 0.000 0.806 136 P HA -0.244 nan 4.420 nan 0.000 0.218 136 P C 0.987 178.299 177.300 0.019 0.000 1.146 136 P CA 1.463 64.578 63.100 0.025 0.000 0.820 136 P CB -0.158 31.555 31.700 0.022 0.000 0.778 137 D N -0.781 119.627 120.400 0.014 0.000 2.219 137 D HA -0.159 4.477 4.640 -0.007 0.000 0.205 137 D C 1.440 177.748 176.300 0.013 0.000 0.970 137 D CA 1.029 55.036 54.000 0.011 0.000 0.851 137 D CB -0.508 40.297 40.800 0.007 0.000 0.943 137 D HN 0.310 nan 8.370 nan 0.000 0.488 138 E N -0.211 119.999 120.200 0.016 0.000 2.140 138 E HA -0.004 4.342 4.350 -0.007 0.000 0.191 138 E C 2.090 178.709 176.600 0.033 0.000 0.973 138 E CA -0.122 56.289 56.400 0.019 0.000 0.829 138 E CB 0.136 29.843 29.700 0.013 0.000 0.781 138 E HN 0.099 nan 8.360 nan 0.000 0.466 139 L N 1.253 122.501 121.223 0.042 0.000 2.005 139 L HA -0.122 4.214 4.340 -0.007 0.000 0.207 139 L C 2.200 179.104 176.870 0.057 0.000 1.072 139 L CA 1.168 56.052 54.840 0.072 0.000 0.744 139 L CB -0.514 41.601 42.059 0.094 0.000 0.895 139 L HN 0.111 nan 8.230 nan 0.000 0.433 140 L N 0.369 121.606 121.223 0.024 0.000 1.990 140 L HA -0.146 4.190 4.340 -0.007 0.000 0.213 140 L C -0.476 176.392 176.870 -0.004 0.000 1.072 140 L CA 2.314 57.147 54.840 -0.011 0.000 0.755 140 L CB -2.005 40.047 42.059 -0.010 0.000 0.889 140 L HN 0.196 nan 8.230 nan 0.000 0.432 141 P HA -0.181 nan 4.420 nan 0.000 0.216 141 P C 1.505 178.836 177.300 0.050 0.000 1.150 141 P CA 1.499 64.614 63.100 0.026 0.000 0.837 141 P CB -0.068 31.647 31.700 0.024 0.000 0.786 142 Q N -0.787 119.053 119.800 0.067 0.000 2.123 142 Q HA -0.045 4.291 4.340 -0.007 0.000 0.199 142 Q C 2.248 178.342 176.000 0.157 0.000 0.966 142 Q CA 1.393 57.263 55.803 0.111 0.000 0.845 142 Q CB -0.664 28.142 28.738 0.113 0.000 0.907 142 Q HN 0.170 nan 8.270 nan 0.000 0.439 143 A N 1.298 124.173 122.820 0.093 0.000 1.877 143 A HA -0.172 4.144 4.320 -0.007 0.000 0.216 143 A C 2.034 179.654 177.584 0.061 0.000 1.186 143 A CA 1.100 53.139 52.037 0.004 0.000 0.620 143 A CB -0.475 18.232 19.000 -0.488 0.000 0.822 143 A HN 0.231 nan 8.150 nan 0.000 0.443 144 I N -0.083 120.504 120.570 0.027 0.000 2.226 144 I HA -0.211 3.956 4.170 -0.007 0.000 0.245 144 I C 2.461 178.644 176.117 0.110 0.000 1.100 144 I CA 2.022 63.355 61.300 0.056 0.000 1.374 144 I CB -1.368 36.650 38.000 0.031 0.000 1.057 144 I HN 0.495 nan 8.210 nan 0.000 0.413 145 E N 1.429 121.701 120.200 0.120 0.000 2.058 145 E HA -0.294 4.052 4.350 -0.007 0.000 0.194 145 E C 2.213 178.923 176.600 0.182 0.000 0.997 145 E CA 1.651 58.132 56.400 0.135 0.000 0.801 145 E CB -0.593 29.185 29.700 0.130 0.000 0.746 145 E HN 0.350 nan 8.360 nan 0.000 0.450 146 F N 0.217 120.236 119.950 0.116 0.000 2.134 146 F HA -0.146 4.376 4.527 -0.008 0.000 0.299 146 F C 1.986 177.879 175.800 0.156 0.000 1.097 146 F CA 1.468 59.561 58.000 0.154 0.000 1.264 146 F CB -0.546 38.568 39.000 0.190 0.000 1.001 146 F HN -0.026 nan 8.300 nan 0.000 0.479 147 V N 1.230 121.134 119.914 -0.016 0.000 2.332 147 V HA -0.353 3.763 4.120 -0.007 0.000 0.248 147 V C 2.240 178.302 176.094 -0.053 0.000 1.055 147 V CA 2.203 64.477 62.300 -0.044 0.000 1.038 147 V CB -0.958 30.966 31.823 0.169 0.000 0.651 147 V HN 0.380 nan 8.190 nan 0.000 0.450 148 N N 0.133 118.851 118.700 0.030 0.000 2.120 148 N HA -0.210 4.526 4.740 -0.007 0.000 0.188 148 N C 1.917 177.363 175.510 -0.107 0.000 1.024 148 N CA 1.715 54.781 53.050 0.027 0.000 0.852 148 N CB -0.418 38.156 38.487 0.146 0.000 1.003 148 N HN 0.710 nan 8.380 nan 0.000 0.424 149 Q N -0.117 119.620 119.800 -0.105 0.000 2.084 149 Q HA -0.195 4.141 4.340 -0.007 0.000 0.202 149 Q C 2.081 177.870 176.000 -0.352 0.000 0.978 149 Q CA 1.211 56.950 55.803 -0.107 0.000 0.844 149 Q CB -0.284 28.489 28.738 0.059 0.000 0.898 149 Q HN 0.519 nan 8.270 nan 0.000 0.426 150 Y N -0.339 119.476 120.300 -0.808 0.000 2.114 150 Y HA -0.305 4.240 4.550 -0.008 0.000 0.284 150 Y C 1.608 176.893 175.900 -1.025 0.000 1.143 150 Y CA 1.966 59.264 58.100 -1.336 0.000 1.135 150 Y CB -0.311 37.330 38.460 -1.365 0.000 0.980 150 Y HN 0.184 nan 8.280 nan 0.000 0.499 151 Y N 0.060 119.922 120.300 -0.731 0.000 2.352 151 Y HA -0.047 4.499 4.550 -0.006 0.000 0.292 151 Y C 2.567 178.254 175.900 -0.355 0.000 1.136 151 Y CA 1.254 59.038 58.100 -0.526 0.000 1.227 151 Y CB -0.821 37.199 38.460 -0.733 0.000 0.991 151 Y HN 0.253 nan 8.280 nan 0.000 0.545 152 G N -1.384 107.260 108.800 -0.260 0.000 2.679 152 G HA2 -0.186 3.771 3.960 -0.007 0.000 0.212 152 G HA3 -0.186 3.771 3.960 -0.007 0.000 0.212 152 G C 1.672 176.453 174.900 -0.197 0.000 1.137 152 G CA 0.962 45.979 45.100 -0.138 0.000 0.787 152 G HN 0.453 nan 8.290 nan 0.000 0.534 153 S N -0.382 115.053 115.700 -0.442 0.000 2.528 153 S HA 0.282 4.748 4.470 -0.007 0.000 0.219 153 S C 0.455 174.782 174.600 -0.454 0.000 0.985 153 S CA -0.600 57.340 58.200 -0.433 0.000 0.914 153 S CB -0.241 62.616 63.200 -0.572 0.000 0.776 153 S HN 0.007 nan 8.310 nan 0.000 0.526 154 F N 2.814 122.608 119.950 -0.261 0.000 2.443 154 F HA 0.426 4.948 4.527 -0.008 0.000 0.353 154 F C 1.531 177.272 175.800 -0.098 0.000 1.101 154 F CA -0.862 57.025 58.000 -0.188 0.000 1.226 154 F CB 0.864 39.736 39.000 -0.213 0.000 1.140 154 F HN 0.028 nan 8.300 nan 0.000 0.557 155 K N 1.342 121.820 120.400 0.131 0.000 2.147 155 K HA -0.097 4.219 4.320 -0.007 0.000 0.205 155 K C -0.242 176.396 176.600 0.064 0.000 1.049 155 K CA 1.344 57.671 56.287 0.068 0.000 0.936 155 K CB 0.134 32.666 32.500 0.053 0.000 0.722 155 K HN 0.645 nan 8.250 nan 0.000 0.446 156 E N 0.622 120.871 120.200 0.081 0.000 2.182 156 E HA 0.273 4.619 4.350 -0.007 0.000 0.258 156 E C -1.264 175.353 176.600 0.029 0.000 0.879 156 E CA -0.618 55.803 56.400 0.034 0.000 0.754 156 E CB 1.758 31.457 29.700 -0.000 0.000 1.162 156 E HN 0.252 nan 8.360 nan 0.000 0.419 157 A N 3.765 126.607 122.820 0.037 0.000 2.561 157 A HA -0.006 4.310 4.320 -0.007 0.000 0.234 157 A C 0.141 177.720 177.584 -0.008 0.000 1.055 157 A CA 0.427 52.492 52.037 0.045 0.000 0.756 157 A CB 0.158 19.186 19.000 0.045 0.000 0.986 157 A HN 0.580 nan 8.150 nan 0.000 0.505 158 K N 3.307 123.704 120.400 -0.004 0.000 2.877 158 K HA 0.289 4.605 4.320 -0.007 0.000 0.176 158 K C 0.357 176.929 176.600 -0.046 0.000 1.075 158 K CA -0.210 56.043 56.287 -0.057 0.000 0.939 158 K CB 0.539 32.959 32.500 -0.132 0.000 1.237 158 K HN 0.717 nan 8.250 nan 0.000 0.607 159 I N 0.713 121.262 120.570 -0.034 0.000 2.185 159 I HA -0.375 3.791 4.170 -0.007 0.000 0.246 159 I C 1.729 177.777 176.117 -0.115 0.000 1.088 159 I CA 1.734 62.998 61.300 -0.060 0.000 1.347 159 I CB -0.110 37.855 38.000 -0.058 0.000 1.041 159 I HN 0.503 nan 8.210 nan 0.000 0.415 160 E N 0.694 120.834 120.200 -0.099 0.000 2.072 160 E HA -0.195 4.151 4.350 -0.007 0.000 0.191 160 E C 2.121 178.647 176.600 -0.123 0.000 0.985 160 E CA 1.019 57.359 56.400 -0.100 0.000 0.801 160 E CB -0.086 29.572 29.700 -0.069 0.000 0.750 160 E HN 0.505 nan 8.360 nan 0.000 0.452 161 E N 0.012 120.132 120.200 -0.132 0.000 2.110 161 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 161 E C 2.039 178.398 176.600 -0.402 0.000 0.988 161 E CA 0.900 57.213 56.400 -0.145 0.000 0.804 161 E CB -0.167 29.517 29.700 -0.026 0.000 0.745 161 E HN 0.428 nan 8.360 nan 0.000 0.458 162 H N 0.240 118.816 119.070 -0.824 0.000 2.293 162 H HA -0.154 4.398 4.556 -0.006 0.000 0.300 162 H C 2.317 177.344 175.328 -0.502 0.000 1.082 162 H CA 1.025 56.378 56.048 -1.158 0.000 1.308 162 H CB 0.132 29.452 29.762 -0.736 0.000 1.375 162 H HN 0.078 nan 8.280 nan 0.000 0.495 163 L N 0.999 122.066 121.223 -0.261 0.000 2.046 163 L HA -0.072 4.264 4.340 -0.007 0.000 0.208 163 L C 2.625 179.423 176.870 -0.120 0.000 1.077 163 L CA 1.855 56.566 54.840 -0.214 0.000 0.747 163 L CB -1.101 40.845 42.059 -0.189 0.000 0.896 163 L HN 0.416 nan 8.230 nan 0.000 0.432 164 A N -0.683 122.073 122.820 -0.105 0.000 1.940 164 A HA -0.255 4.061 4.320 -0.007 0.000 0.219 164 A C 2.429 180.004 177.584 -0.015 0.000 1.176 164 A CA 1.802 53.808 52.037 -0.052 0.000 0.631 164 A CB -0.555 18.422 19.000 -0.038 0.000 0.814 164 A HN 0.428 nan 8.150 nan 0.000 0.446 165 R N -0.160 120.334 120.500 -0.011 0.000 2.075 165 R HA -0.033 4.303 4.340 -0.007 0.000 0.232 165 R C 1.823 178.164 176.300 0.069 0.000 1.126 165 R CA 1.848 57.996 56.100 0.081 0.000 0.963 165 R CB -1.141 29.287 30.300 0.214 0.000 0.858 165 R HN 0.255 nan 8.270 nan 0.000 0.435 166 V N 1.106 121.045 119.914 0.041 0.000 2.332 166 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 166 V C 2.038 178.128 176.094 -0.007 0.000 1.055 166 V CA 2.270 64.584 62.300 0.023 0.000 1.038 166 V CB -0.466 31.352 31.823 -0.008 0.000 0.651 166 V HN 0.429 nan 8.190 nan 0.000 0.450 167 E N 0.175 120.366 120.200 -0.016 0.000 2.077 167 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 167 E C 2.349 178.949 176.600 -0.001 0.000 0.989 167 E CA 1.263 57.653 56.400 -0.015 0.000 0.800 167 E CB -0.348 29.339 29.700 -0.021 0.000 0.746 167 E HN 0.601 nan 8.360 nan 0.000 0.452 168 A N 0.981 123.811 122.820 0.016 0.000 1.902 168 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 168 A C 2.488 180.092 177.584 0.033 0.000 1.181 168 A CA 1.193 53.250 52.037 0.033 0.000 0.623 168 A CB -0.621 18.412 19.000 0.055 0.000 0.818 168 A HN 0.120 nan 8.150 nan 0.000 0.443 169 V N -0.354 119.569 119.914 0.015 0.000 2.427 169 V HA -0.191 3.925 4.120 -0.007 0.000 0.248 169 V C 2.726 178.779 176.094 -0.068 0.000 1.051 169 V CA 2.365 64.638 62.300 -0.045 0.000 1.048 169 V CB -1.075 30.658 31.823 -0.150 0.000 0.666 169 V HN 0.618 nan 8.190 nan 0.000 0.456 170 T N -0.399 114.127 114.554 -0.047 0.000 2.746 170 T HA -0.191 4.155 4.350 -0.007 0.000 0.267 170 T C 2.010 176.704 174.700 -0.011 0.000 1.039 170 T CA 1.409 63.487 62.100 -0.037 0.000 1.142 170 T CB -0.198 68.653 68.868 -0.028 0.000 0.866 170 T HN 0.281 nan 8.240 nan 0.000 0.444 171 K N 1.151 121.551 120.400 0.001 0.000 2.097 171 K HA 0.062 4.378 4.320 -0.007 0.000 0.205 171 K C 2.233 178.848 176.600 0.026 0.000 1.050 171 K CA 0.865 57.159 56.287 0.012 0.000 0.938 171 K CB -0.206 32.302 32.500 0.013 0.000 0.718 171 K HN 0.411 nan 8.250 nan 0.000 0.442 172 E N 0.287 120.511 120.200 0.040 0.000 2.047 172 E HA -0.114 4.232 4.350 -0.007 0.000 0.191 172 E C 1.820 178.462 176.600 0.070 0.000 0.987 172 E CA 0.963 57.402 56.400 0.066 0.000 0.799 172 E CB -0.015 29.751 29.700 0.109 0.000 0.752 172 E HN 0.201 nan 8.360 nan 0.000 0.449 173 I N 1.004 121.612 120.570 0.063 0.000 2.264 173 I HA -0.275 3.891 4.170 -0.007 0.000 0.248 173 I C 2.237 178.379 176.117 0.042 0.000 1.111 173 I CA 1.228 62.567 61.300 0.065 0.000 1.382 173 I CB -0.252 37.769 38.000 0.035 0.000 1.060 173 I HN 0.176 nan 8.210 nan 0.000 0.418 174 E N 0.191 120.407 120.200 0.027 0.000 2.072 174 E HA -0.183 4.164 4.350 -0.007 0.000 0.190 174 E C 2.164 178.777 176.600 0.022 0.000 0.982 174 E CA 1.913 58.325 56.400 0.020 0.000 0.803 174 E CB -0.067 29.640 29.700 0.012 0.000 0.755 174 E HN 0.560 nan 8.360 nan 0.000 0.453 175 T N -1.992 112.577 114.554 0.025 0.000 3.088 175 T HA -0.022 4.324 4.350 -0.007 0.000 0.259 175 T C 1.782 176.497 174.700 0.025 0.000 1.122 175 T CA 1.307 63.421 62.100 0.023 0.000 1.095 175 T CB 0.100 68.981 68.868 0.022 0.000 0.930 175 T HN 0.180 nan 8.240 nan 0.000 0.508 176 T N -4.008 110.566 114.554 0.033 0.000 3.009 176 T HA 0.504 4.850 4.350 -0.007 0.000 0.267 176 T C 1.817 176.536 174.700 0.032 0.000 0.942 176 T CA 0.695 62.813 62.100 0.031 0.000 0.883 176 T CB -0.011 68.879 68.868 0.036 0.000 1.192 176 T HN 0.896 nan 8.240 nan 0.000 0.524 177 G N 0.403 109.227 108.800 0.040 0.000 2.179 177 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.260 177 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.260 177 G C 0.175 175.111 174.900 0.060 0.000 0.977 177 G CA 0.615 45.740 45.100 0.041 0.000 0.641 177 G HN 1.099 nan 8.290 nan 0.000 0.533 178 T N -1.317 113.287 114.554 0.084 0.000 2.711 178 T HA 0.649 4.995 4.350 -0.007 0.000 0.302 178 T C -1.557 173.267 174.700 0.206 0.000 1.373 178 T CA 0.273 62.444 62.100 0.119 0.000 1.000 178 T CB 1.356 70.233 68.868 0.014 0.000 1.483 178 T HN 1.499 nan 8.240 nan 0.000 0.499 179 Y N -0.120 120.180 120.300 0.001 0.000 2.609 179 Y HA 0.852 5.399 4.550 -0.004 0.000 0.342 179 Y C -1.073 174.839 175.900 0.020 0.000 1.058 179 Y CA -1.218 56.894 58.100 0.021 0.000 1.055 179 Y CB 1.071 39.557 38.460 0.044 0.000 1.292 179 Y HN 0.358 nan 8.280 nan 0.000 0.476 180 Q N 2.379 122.204 119.800 0.041 0.000 2.312 180 Q HA 0.504 4.840 4.340 -0.007 0.000 0.263 180 Q C -0.869 175.159 176.000 0.047 0.000 0.995 180 Q CA -0.758 55.025 55.803 -0.033 0.000 0.853 180 Q CB 2.898 31.650 28.738 0.023 0.000 1.300 180 Q HN 0.858 nan 8.270 nan 0.000 0.448 181 L N 1.418 122.643 121.223 0.002 0.000 2.418 181 L HA 0.351 4.687 4.340 -0.007 0.000 0.265 181 L C 1.080 177.981 176.870 0.052 0.000 1.143 181 L CA -0.502 54.379 54.840 0.068 0.000 0.809 181 L CB 0.779 42.849 42.059 0.018 0.000 1.124 181 L HN 0.684 nan 8.230 nan 0.000 0.456 182 T N -1.439 113.143 114.554 0.047 0.000 2.849 182 T HA 0.199 4.545 4.350 -0.007 0.000 0.284 182 T C 1.311 176.005 174.700 -0.010 0.000 1.004 182 T CA -0.195 61.919 62.100 0.023 0.000 1.021 182 T CB 1.426 70.308 68.868 0.022 0.000 1.013 182 T HN 0.705 nan 8.240 nan 0.000 0.527 183 G N 0.220 109.018 108.800 -0.005 0.000 2.469 183 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.219 183 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.219 183 G C 1.221 176.112 174.900 -0.016 0.000 1.150 183 G CA 0.720 45.809 45.100 -0.019 0.000 0.763 183 G HN 0.855 nan 8.290 nan 0.000 0.561 184 D N 0.386 120.790 120.400 0.006 0.000 2.183 184 D HA -0.049 4.587 4.640 -0.007 0.000 0.203 184 D C 2.390 178.684 176.300 -0.010 0.000 0.969 184 D CA 0.753 54.781 54.000 0.048 0.000 0.842 184 D CB -0.011 40.874 40.800 0.142 0.000 0.957 184 D HN 0.469 nan 8.370 nan 0.000 0.484 185 E N 0.400 120.485 120.200 -0.192 0.000 2.106 185 E HA -0.152 4.194 4.350 -0.007 0.000 0.192 185 E C 2.104 178.754 176.600 0.085 0.000 0.984 185 E CA 0.281 56.524 56.400 -0.262 0.000 0.806 185 E CB 0.017 29.605 29.700 -0.187 0.000 0.750 185 E HN 0.096 nan 8.360 nan 0.000 0.458 186 L N 1.007 122.224 121.223 -0.009 0.000 2.093 186 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 186 L C 1.980 178.820 176.870 -0.050 0.000 1.085 186 L CA 1.447 56.237 54.840 -0.085 0.000 0.755 186 L CB -0.120 41.846 42.059 -0.155 0.000 0.904 186 L HN 0.103 nan 8.230 nan 0.000 0.435 187 I N -1.423 119.150 120.570 0.005 0.000 2.252 187 I HA -0.292 3.874 4.170 -0.007 0.000 0.245 187 I C 2.320 178.499 176.117 0.102 0.000 1.102 187 I CA 1.478 62.791 61.300 0.022 0.000 1.385 187 I CB -0.380 37.637 38.000 0.029 0.000 1.064 187 I HN 0.322 nan 8.210 nan 0.000 0.414 188 F N 1.871 121.854 119.950 0.056 0.000 2.134 188 F HA -0.194 4.328 4.527 -0.007 0.000 0.299 188 F C 2.424 178.295 175.800 0.119 0.000 1.097 188 F CA 1.387 59.458 58.000 0.117 0.000 1.264 188 F CB -0.275 38.846 39.000 0.202 0.000 1.001 188 F HN -0.014 nan 8.300 nan 0.000 0.479 189 A N 0.161 123.066 122.820 0.140 0.000 1.877 189 A HA -0.191 4.125 4.320 -0.007 0.000 0.216 189 A C 2.283 179.756 177.584 -0.185 0.000 1.186 189 A CA 2.482 54.506 52.037 -0.022 0.000 0.620 189 A CB -1.661 17.318 19.000 -0.035 0.000 0.822 189 A HN 0.546 nan 8.150 nan 0.000 0.443 190 T N -1.632 112.844 114.554 -0.130 0.000 2.788 190 T HA -0.135 4.211 4.350 -0.007 0.000 0.268 190 T C 1.792 176.504 174.700 0.019 0.000 1.044 190 T CA 1.614 63.669 62.100 -0.074 0.000 1.139 190 T CB -0.321 68.519 68.868 -0.047 0.000 0.867 190 T HN 0.539 nan 8.240 nan 0.000 0.454 191 K N 0.479 120.890 120.400 0.018 0.000 2.062 191 K HA 0.010 4.326 4.320 -0.007 0.000 0.205 191 K C 2.862 179.448 176.600 -0.023 0.000 1.051 191 K CA 0.964 57.343 56.287 0.154 0.000 0.941 191 K CB -0.108 32.522 32.500 0.216 0.000 0.719 191 K HN 0.269 nan 8.250 nan 0.000 0.440 192 Q N 0.352 119.953 119.800 -0.332 0.000 2.119 192 Q HA -0.065 4.271 4.340 -0.007 0.000 0.201 192 Q C 2.193 177.997 176.000 -0.327 0.000 0.972 192 Q CA 1.456 56.970 55.803 -0.481 0.000 0.847 192 Q CB -0.222 28.115 28.738 -0.668 0.000 0.903 192 Q HN 0.316 nan 8.270 nan 0.000 0.433 193 A N 0.104 122.737 122.820 -0.312 0.000 1.972 193 A HA -0.174 4.142 4.320 -0.007 0.000 0.219 193 A C 1.780 179.257 177.584 -0.178 0.000 1.169 193 A CA 1.223 52.992 52.037 -0.447 0.000 0.635 193 A CB -0.841 17.531 19.000 -1.047 0.000 0.810 193 A HN 0.522 nan 8.150 nan 0.000 0.446 194 W N 1.093 122.297 121.300 -0.160 0.000 2.379 194 W HA -0.109 4.547 4.660 -0.007 0.000 0.307 194 W C 2.298 178.683 176.519 -0.223 0.000 1.200 194 W CA 1.450 58.721 57.345 -0.122 0.000 1.297 194 W CB -0.645 28.750 29.460 -0.108 0.000 1.140 194 W HN 0.389 nan 8.180 nan 0.000 0.507 195 R N 0.479 120.844 120.500 -0.224 0.000 2.152 195 R HA -0.161 4.175 4.340 -0.007 0.000 0.232 195 R C 1.241 177.365 176.300 -0.293 0.000 1.117 195 R CA 1.747 57.537 56.100 -0.516 0.000 0.981 195 R CB -0.539 29.160 30.300 -1.002 0.000 0.870 195 R HN 0.027 nan 8.270 nan 0.000 0.451 196 N N 0.307 118.873 118.700 -0.224 0.000 2.336 196 N HA 0.059 4.796 4.740 -0.007 0.000 0.189 196 N C -0.671 174.757 175.510 -0.137 0.000 1.113 196 N CA 0.515 53.480 53.050 -0.142 0.000 0.858 196 N CB 0.938 39.384 38.487 -0.067 0.000 0.970 196 N HN 0.180 nan 8.380 nan 0.000 0.471 197 A N 1.825 124.545 122.820 -0.167 0.000 2.457 197 A HA 0.304 4.620 4.320 -0.007 0.000 0.298 197 A C -1.265 176.240 177.584 -0.132 0.000 1.288 197 A CA -1.050 50.842 52.037 -0.242 0.000 0.956 197 A CB 0.458 19.358 19.000 -0.167 0.000 1.135 197 A HN -0.012 nan 8.150 nan 0.000 0.535 198 P HA -0.128 nan 4.420 nan 0.000 0.219 198 P C 0.965 178.213 177.300 -0.085 0.000 1.146 198 P CA 1.158 64.213 63.100 -0.076 0.000 0.808 198 P CB 0.159 31.818 31.700 -0.069 0.000 0.779 199 R N -1.836 118.563 120.500 -0.169 0.000 2.356 199 R HA 0.176 4.512 4.340 -0.007 0.000 0.234 199 R C 0.058 176.350 176.300 -0.014 0.000 0.929 199 R CA -0.166 55.852 56.100 -0.137 0.000 1.084 199 R CB -0.409 29.599 30.300 -0.488 0.000 1.105 199 R HN 0.172 nan 8.270 nan 0.000 0.515 200 C N 0.638 119.916 119.300 -0.035 0.000 2.251 200 C HA 0.337 4.793 4.460 -0.007 0.000 0.323 200 C C 1.696 176.678 174.990 -0.013 0.000 1.241 200 C CA -0.899 58.123 59.018 0.006 0.000 1.601 200 C CB -0.557 27.216 27.740 0.055 0.000 2.251 200 C HN 0.584 nan 8.230 nan 0.000 0.488 201 I N 4.263 124.794 120.570 -0.064 0.000 2.928 201 I HA 0.140 4.306 4.170 -0.007 0.000 0.266 201 I C 1.883 178.047 176.117 0.078 0.000 1.234 201 I CA 1.280 62.504 61.300 -0.127 0.000 1.483 201 I CB 0.135 38.036 38.000 -0.165 0.000 1.097 201 I HN 0.913 nan 8.210 nan 0.000 0.455 202 G N 0.197 109.031 108.800 0.057 0.000 3.383 202 G HA2 0.030 3.986 3.960 -0.007 0.000 0.251 202 G HA3 0.030 3.986 3.960 -0.007 0.000 0.251 202 G C 1.196 176.072 174.900 -0.038 0.000 1.203 202 G CA -0.381 44.745 45.100 0.042 0.000 0.852 202 G HN 0.287 nan 8.290 nan 0.000 0.531 203 R N -0.321 120.037 120.500 -0.236 0.000 2.328 203 R HA 0.127 4.463 4.340 -0.007 0.000 0.207 203 R C 1.930 177.676 176.300 -0.924 0.000 1.056 203 R CA 0.102 55.740 56.100 -0.771 0.000 1.016 203 R CB -0.111 29.590 30.300 -0.998 0.000 0.872 203 R HN 0.459 nan 8.270 nan 0.000 0.471 204 I N 0.792 121.025 120.570 -0.562 0.000 2.916 204 I HA -0.207 3.959 4.170 -0.007 0.000 0.267 204 I C 1.315 177.298 176.117 -0.223 0.000 1.263 204 I CA 1.089 62.259 61.300 -0.217 0.000 1.471 204 I CB 0.199 38.200 38.000 0.001 0.000 1.089 204 I HN 0.148 nan 8.210 nan 0.000 0.468 205 Q N 0.386 119.975 119.800 -0.351 0.000 2.360 205 Q HA -0.073 4.263 4.340 -0.007 0.000 0.202 205 Q C 1.558 177.075 176.000 -0.806 0.000 0.915 205 Q CA 0.232 55.816 55.803 -0.364 0.000 0.943 205 Q CB -0.166 28.512 28.738 -0.100 0.000 1.064 205 Q HN 0.782 nan 8.270 nan 0.000 0.511 206 W N 0.108 120.610 121.300 -1.330 0.000 2.321 206 W HA -0.155 4.502 4.660 -0.006 0.000 0.285 206 W C 0.636 176.810 176.519 -0.575 0.000 1.213 206 W CA 0.968 57.402 57.345 -1.519 0.000 1.205 206 W CB -1.041 27.729 29.460 -1.150 0.000 1.134 206 W HN -0.016 nan 8.180 nan 0.000 0.549 207 S N 1.052 116.101 115.700 -1.084 0.000 2.527 207 S HA -0.039 4.428 4.470 -0.007 0.000 0.222 207 S C 0.462 174.861 174.600 -0.335 0.000 0.985 207 S CA 0.181 57.878 58.200 -0.839 0.000 0.921 207 S CB -0.367 62.210 63.200 -1.039 0.000 0.772 207 S HN 0.186 nan 8.310 nan 0.000 0.529 208 N N 2.102 120.679 118.700 -0.204 0.000 2.949 208 N HA 0.362 5.098 4.740 -0.007 0.000 0.243 208 N C -1.220 174.377 175.510 0.145 0.000 1.113 208 N CA -0.091 52.949 53.050 -0.017 0.000 0.980 208 N CB 1.141 39.647 38.487 0.031 0.000 1.256 208 N HN 0.164 nan 8.380 nan 0.000 0.508 209 L N 1.725 123.012 121.223 0.106 0.000 2.409 209 L HA 0.336 4.672 4.340 -0.007 0.000 0.272 209 L C -0.607 176.235 176.870 -0.047 0.000 0.980 209 L CA -0.685 54.222 54.840 0.111 0.000 0.826 209 L CB 2.048 44.230 42.059 0.205 0.000 1.268 209 L HN 0.195 nan 8.230 nan 0.000 0.407 210 Q N 3.379 123.099 119.800 -0.134 0.000 2.279 210 Q HA 0.578 4.914 4.340 -0.007 0.000 0.256 210 Q C -1.679 174.000 176.000 -0.535 0.000 0.937 210 Q CA -0.189 55.381 55.803 -0.388 0.000 0.933 210 Q CB 1.494 29.899 28.738 -0.554 0.000 1.189 210 Q HN 0.511 nan 8.270 nan 0.000 0.417 211 V N 6.059 125.637 119.914 -0.559 0.000 2.334 211 V HA 0.407 4.524 4.120 -0.007 0.000 0.281 211 V C -0.846 174.898 176.094 -0.583 0.000 1.016 211 V CA -0.582 61.440 62.300 -0.464 0.000 0.832 211 V CB 0.462 32.129 31.823 -0.261 0.000 0.999 211 V HN 0.673 nan 8.190 nan 0.000 0.439 212 F N 2.807 122.584 119.950 -0.288 0.000 2.391 212 F HA 0.360 4.883 4.527 -0.007 0.000 0.359 212 F C 0.625 176.261 175.800 -0.273 0.000 1.122 212 F CA -0.740 57.101 58.000 -0.266 0.000 1.120 212 F CB 0.918 39.754 39.000 -0.273 0.000 1.142 212 F HN 0.417 nan 8.300 nan 0.000 0.483 213 D N 3.526 123.883 120.400 -0.072 0.000 2.393 213 D HA 0.360 4.996 4.640 -0.007 0.000 0.232 213 D C -0.021 176.177 176.300 -0.170 0.000 1.192 213 D CA 0.082 54.001 54.000 -0.136 0.000 0.882 213 D CB 1.063 41.805 40.800 -0.097 0.000 1.038 213 D HN 0.612 nan 8.370 nan 0.000 0.499 214 A N 4.655 127.284 122.820 -0.319 0.000 2.793 214 A HA 0.178 4.494 4.320 -0.007 0.000 0.301 214 A C 1.525 178.956 177.584 -0.254 0.000 1.172 214 A CA -0.439 51.328 52.037 -0.450 0.000 0.973 214 A CB 0.021 18.431 19.000 -0.984 0.000 1.164 214 A HN 0.532 nan 8.150 nan 0.000 0.542 215 R N 0.349 120.756 120.500 -0.155 0.000 2.328 215 R HA -0.067 4.269 4.340 -0.007 0.000 0.207 215 R C 1.452 177.689 176.300 -0.105 0.000 1.056 215 R CA 1.316 57.359 56.100 -0.095 0.000 1.016 215 R CB 0.023 30.308 30.300 -0.024 0.000 0.872 215 R HN 0.609 nan 8.270 nan 0.000 0.471 216 S N -1.322 114.333 115.700 -0.075 0.000 2.554 216 S HA 0.058 4.524 4.470 -0.007 0.000 0.226 216 S C 0.673 175.273 174.600 -0.000 0.000 0.980 216 S CA -0.795 57.386 58.200 -0.032 0.000 0.939 216 S CB -0.153 63.053 63.200 0.010 0.000 0.832 216 S HN 0.271 nan 8.310 nan 0.000 0.486 217 C N 2.977 122.261 119.300 -0.026 0.000 2.679 217 C HA 0.575 5.031 4.460 -0.007 0.000 0.417 217 C C 1.801 176.856 174.990 0.108 0.000 1.302 217 C CA 0.603 59.679 59.018 0.096 0.000 1.973 217 C CB 0.471 28.307 27.740 0.160 0.000 2.715 217 C HN 0.745 nan 8.230 nan 0.000 0.628 218 S N 1.669 117.525 115.700 0.260 0.000 2.744 218 S HA 0.225 4.691 4.470 -0.007 0.000 0.265 218 S C 0.155 174.950 174.600 0.326 0.000 1.065 218 S CA 0.423 58.838 58.200 0.357 0.000 1.191 218 S CB -0.115 63.214 63.200 0.215 0.000 1.150 218 S HN 1.087 nan 8.310 nan 0.000 0.646 219 T N -1.961 112.744 114.554 0.252 0.000 2.887 219 T HA 0.847 5.193 4.350 -0.007 0.000 0.292 219 T C 1.155 175.923 174.700 0.112 0.000 1.087 219 T CA -0.192 61.996 62.100 0.146 0.000 1.009 219 T CB 1.319 70.255 68.868 0.114 0.000 1.203 219 T HN 0.237 nan 8.240 nan 0.000 0.518 220 A N 0.769 123.631 122.820 0.070 0.000 1.898 220 A HA 0.038 4.354 4.320 -0.007 0.000 0.216 220 A C 2.357 179.908 177.584 -0.055 0.000 1.181 220 A CA 1.673 53.744 52.037 0.057 0.000 0.620 220 A CB -0.852 18.256 19.000 0.180 0.000 0.819 220 A HN 0.946 nan 8.150 nan 0.000 0.442 221 R N -0.014 120.507 120.500 0.034 0.000 2.092 221 R HA -0.146 4.190 4.340 -0.007 0.000 0.231 221 R C 2.072 178.329 176.300 -0.073 0.000 1.119 221 R CA 1.764 57.787 56.100 -0.128 0.000 0.970 221 R CB -0.304 30.069 30.300 0.122 0.000 0.864 221 R HN 0.675 nan 8.270 nan 0.000 0.440 222 E N 0.153 120.371 120.200 0.028 0.000 2.110 222 E HA -0.214 4.132 4.350 -0.007 0.000 0.193 222 E C 1.917 178.610 176.600 0.156 0.000 0.988 222 E CA 1.462 57.906 56.400 0.074 0.000 0.804 222 E CB -0.026 29.767 29.700 0.154 0.000 0.745 222 E HN 0.412 nan 8.360 nan 0.000 0.458 223 M N -0.125 119.551 119.600 0.127 0.000 2.108 223 M HA -0.143 4.333 4.480 -0.007 0.000 0.261 223 M C 2.161 178.514 176.300 0.089 0.000 1.066 223 M CA 1.359 56.728 55.300 0.115 0.000 1.107 223 M CB -0.359 32.097 32.600 -0.240 0.000 1.356 223 M HN 0.207 nan 8.290 nan 0.000 0.406 224 F N 1.491 121.256 119.950 -0.308 0.000 2.126 224 F HA -0.218 4.305 4.527 -0.007 0.000 0.299 224 F C 2.035 177.711 175.800 -0.207 0.000 1.096 224 F CA 1.886 59.646 58.000 -0.400 0.000 1.255 224 F CB -0.336 38.079 39.000 -0.976 0.000 0.997 224 F HN 0.150 nan 8.300 nan 0.000 0.479 225 E N -1.053 118.966 120.200 -0.301 0.000 2.077 225 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 225 E C 2.206 178.603 176.600 -0.338 0.000 0.989 225 E CA 1.337 57.509 56.400 -0.381 0.000 0.800 225 E CB -0.378 29.161 29.700 -0.269 0.000 0.746 225 E HN 0.521 nan 8.360 nan 0.000 0.452 226 H N 0.217 119.219 119.070 -0.113 0.000 2.353 226 H HA -0.089 4.463 4.556 -0.006 0.000 0.300 226 H C 2.256 177.499 175.328 -0.142 0.000 1.090 226 H CA 1.135 57.127 56.048 -0.092 0.000 1.327 226 H CB -0.072 29.749 29.762 0.099 0.000 1.383 226 H HN 0.197 nan 8.280 nan 0.000 0.508 227 I N -0.191 120.393 120.570 0.025 0.000 2.315 227 I HA -0.262 3.904 4.170 -0.007 0.000 0.248 227 I C 2.628 178.627 176.117 -0.198 0.000 1.117 227 I CA 0.612 61.878 61.300 -0.056 0.000 1.404 227 I CB -0.170 37.818 38.000 -0.019 0.000 1.071 227 I HN 0.207 nan 8.210 nan 0.000 0.419 228 C N 0.280 119.357 119.300 -0.371 0.000 2.425 228 C HA -0.149 4.307 4.460 -0.007 0.000 0.277 228 C C 2.960 177.816 174.990 -0.223 0.000 1.280 228 C CA 0.796 59.597 59.018 -0.362 0.000 1.744 228 C CB -1.155 26.251 27.740 -0.556 0.000 1.989 228 C HN 0.449 nan 8.230 nan 0.000 0.491 229 R N 0.006 120.358 120.500 -0.247 0.000 2.073 229 R HA -0.160 4.176 4.340 -0.007 0.000 0.234 229 R C 2.203 178.359 176.300 -0.239 0.000 1.134 229 R CA 1.946 57.895 56.100 -0.251 0.000 0.952 229 R CB -0.717 29.365 30.300 -0.362 0.000 0.850 229 R HN 0.774 nan 8.270 nan 0.000 0.433 230 H N -0.322 118.489 119.070 -0.430 0.000 2.290 230 H HA -0.109 4.443 4.556 -0.007 0.000 0.298 230 H C 2.046 177.361 175.328 -0.020 0.000 1.087 230 H CA 1.896 57.765 56.048 -0.299 0.000 1.291 230 H CB 0.100 29.738 29.762 -0.208 0.000 1.369 230 H HN 0.033 nan 8.280 nan 0.000 0.492 231 V N 1.148 121.124 119.914 0.104 0.000 2.282 231 V HA -0.307 3.809 4.120 -0.007 0.000 0.249 231 V C 2.678 178.830 176.094 0.097 0.000 1.057 231 V CA 2.310 64.645 62.300 0.059 0.000 1.032 231 V CB -0.681 31.110 31.823 -0.053 0.000 0.645 231 V HN 0.447 nan 8.190 nan 0.000 0.447 232 R N -1.066 119.468 120.500 0.056 0.000 2.070 232 R HA -0.233 4.103 4.340 -0.007 0.000 0.233 232 R C 2.425 178.790 176.300 0.108 0.000 1.137 232 R CA 2.329 58.461 56.100 0.054 0.000 0.945 232 R CB -0.563 29.746 30.300 0.015 0.000 0.845 232 R HN 0.612 nan 8.270 nan 0.000 0.430 233 Y N 0.929 121.260 120.300 0.052 0.000 2.128 233 Y HA -0.221 4.326 4.550 -0.006 0.000 0.284 233 Y C 2.329 178.312 175.900 0.138 0.000 1.154 233 Y CA 2.308 60.477 58.100 0.115 0.000 1.149 233 Y CB -0.255 38.335 38.460 0.218 0.000 0.976 233 Y HN 0.071 nan 8.280 nan 0.000 0.505 234 S N -0.695 115.213 115.700 0.346 0.000 2.387 234 S HA -0.149 4.317 4.470 -0.007 0.000 0.226 234 S C 1.858 176.526 174.600 0.114 0.000 1.026 234 S CA 1.492 59.843 58.200 0.251 0.000 0.972 234 S CB -0.493 62.951 63.200 0.407 0.000 0.814 234 S HN 0.570 nan 8.310 nan 0.000 0.477 235 T N 1.744 116.358 114.554 0.101 0.000 2.737 235 T HA -0.071 4.275 4.350 -0.007 0.000 0.265 235 T C 0.961 175.673 174.700 0.021 0.000 1.038 235 T CA 1.136 63.279 62.100 0.073 0.000 1.144 235 T CB -0.600 68.304 68.868 0.061 0.000 0.866 235 T HN 0.471 nan 8.240 nan 0.000 0.434 236 N N 1.651 120.337 118.700 -0.024 0.000 2.707 236 N HA -0.249 4.487 4.740 -0.007 0.000 0.253 236 N C -0.473 175.015 175.510 -0.036 0.000 0.998 236 N CA 0.893 53.904 53.050 -0.066 0.000 0.751 236 N CB -2.195 36.210 38.487 -0.138 0.000 0.920 236 N HN 0.601 nan 8.380 nan 0.000 0.539 237 N N -1.607 117.083 118.700 -0.017 0.000 2.708 237 N HA -0.221 4.515 4.740 -0.007 0.000 0.249 237 N C 1.034 176.534 175.510 -0.016 0.000 1.097 237 N CA 1.565 54.605 53.050 -0.015 0.000 0.710 237 N CB -1.225 37.249 38.487 -0.022 0.000 1.032 237 N HN 0.959 nan 8.380 nan 0.000 0.551 238 G N -0.763 108.036 108.800 -0.001 0.000 2.254 238 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.225 238 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.225 238 G C 0.020 174.919 174.900 -0.000 0.000 1.003 238 G CA 0.106 45.209 45.100 0.005 0.000 0.622 238 G HN 0.506 nan 8.290 nan 0.000 0.507 239 N N 2.065 120.750 118.700 -0.025 0.000 3.034 239 N HA 0.353 5.089 4.740 -0.007 0.000 0.265 239 N C 0.840 176.335 175.510 -0.025 0.000 1.166 239 N CA -0.599 52.420 53.050 -0.052 0.000 1.081 239 N CB -0.372 38.076 38.487 -0.066 0.000 1.378 239 N HN 0.316 nan 8.380 nan 0.000 0.520 240 I N 1.785 122.373 120.570 0.029 0.000 2.826 240 I HA -0.095 4.071 4.170 -0.007 0.000 0.295 240 I C 0.879 177.136 176.117 0.233 0.000 1.213 240 I CA 0.790 62.183 61.300 0.155 0.000 1.436 240 I CB -0.294 37.886 38.000 0.300 0.000 1.348 240 I HN 0.323 nan 8.210 nan 0.000 0.570 241 R N 3.723 124.354 120.500 0.217 0.000 2.599 241 R HA 0.420 4.756 4.340 -0.007 0.000 0.295 241 R C -0.465 176.014 176.300 0.298 0.000 0.963 241 R CA -0.690 55.559 56.100 0.248 0.000 0.883 241 R CB 2.026 32.342 30.300 0.026 0.000 1.171 241 R HN 0.549 nan 8.270 nan 0.000 0.450 242 S N 1.296 117.153 115.700 0.263 0.000 2.528 242 S HA 0.565 5.032 4.470 -0.007 0.000 0.277 242 S C -0.462 174.197 174.600 0.099 0.000 1.297 242 S CA -0.335 57.928 58.200 0.104 0.000 1.052 242 S CB 1.361 64.548 63.200 -0.022 0.000 0.917 242 S HN 0.682 nan 8.310 nan 0.000 0.492 243 A N 2.887 125.727 122.820 0.033 0.000 2.609 243 A HA 0.860 5.176 4.320 -0.007 0.000 0.291 243 A C -1.332 176.169 177.584 -0.137 0.000 1.096 243 A CA -0.676 51.276 52.037 -0.142 0.000 0.684 243 A CB 1.212 20.069 19.000 -0.237 0.000 1.282 243 A HN 0.803 nan 8.150 nan 0.000 0.412 244 I N 0.266 120.718 120.570 -0.196 0.000 2.692 244 I HA 0.594 4.760 4.170 -0.007 0.000 0.293 244 I C -1.234 174.871 176.117 -0.020 0.000 1.200 244 I CA -0.108 61.200 61.300 0.015 0.000 1.036 244 I CB 2.384 40.374 38.000 -0.017 0.000 1.258 244 I HN 0.604 nan 8.210 nan 0.000 0.421 245 T N 6.335 120.937 114.554 0.081 0.000 2.779 245 T HA 0.478 4.824 4.350 -0.007 0.000 0.280 245 T C -0.713 173.779 174.700 -0.347 0.000 0.987 245 T CA -0.368 61.665 62.100 -0.111 0.000 0.966 245 T CB 1.574 70.374 68.868 -0.113 0.000 0.933 245 T HN 0.271 nan 8.240 nan 0.000 0.442 246 V N 4.992 124.656 119.914 -0.416 0.000 2.347 246 V HA 0.482 4.598 4.120 -0.007 0.000 0.280 246 V C -0.320 175.505 176.094 -0.449 0.000 1.021 246 V CA -0.814 61.262 62.300 -0.374 0.000 0.847 246 V CB 0.249 31.855 31.823 -0.361 0.000 0.990 246 V HN 0.772 nan 8.190 nan 0.000 0.444 247 F N 4.810 124.759 119.950 -0.001 0.000 2.348 247 F HA 0.471 4.994 4.527 -0.007 0.000 0.308 247 F C -1.751 174.027 175.800 -0.036 0.000 1.175 247 F CA -2.316 55.638 58.000 -0.076 0.000 1.080 247 F CB 0.422 39.421 39.000 -0.002 0.000 1.341 247 F HN 0.299 nan 8.300 nan 0.000 0.518 248 P HA -0.024 nan 4.420 nan 0.000 0.266 248 P C -1.164 176.139 177.300 0.006 0.000 1.193 248 P CA -0.138 62.879 63.100 -0.137 0.000 0.770 248 P CB 0.265 31.639 31.700 -0.544 0.000 0.836 249 Q N 2.657 122.363 119.800 -0.157 0.000 2.492 249 Q HA 0.136 4.472 4.340 -0.007 0.000 0.238 249 Q C 0.078 175.929 176.000 -0.248 0.000 1.045 249 Q CA -0.560 54.888 55.803 -0.592 0.000 0.934 249 Q CB 0.653 28.762 28.738 -1.049 0.000 1.276 249 Q HN 0.312 nan 8.270 nan 0.000 0.521 250 R N 0.871 121.224 120.500 -0.244 0.000 2.489 250 R HA 0.028 4.364 4.340 -0.007 0.000 0.287 250 R C 0.235 176.490 176.300 -0.075 0.000 1.053 250 R CA 0.678 56.734 56.100 -0.073 0.000 1.036 250 R CB 0.593 30.853 30.300 -0.066 0.000 0.966 250 R HN 0.936 nan 8.270 nan 0.000 0.432 251 S N 2.522 118.228 115.700 0.010 0.000 2.755 251 S HA -0.041 4.425 4.470 -0.007 0.000 0.165 251 S C 0.872 175.487 174.600 0.024 0.000 0.723 251 S CA 0.368 58.568 58.200 0.000 0.000 0.867 251 S CB -0.267 62.940 63.200 0.011 0.000 0.740 251 S HN 0.799 nan 8.310 nan 0.000 0.568 252 D N -0.165 120.283 120.400 0.081 0.000 2.350 252 D HA 0.367 5.003 4.640 -0.007 0.000 0.213 252 D C 1.359 177.701 176.300 0.070 0.000 1.031 252 D CA 0.677 54.724 54.000 0.078 0.000 0.861 252 D CB -0.222 40.645 40.800 0.111 0.000 0.926 252 D HN 0.903 nan 8.370 nan 0.000 0.520 253 G N 0.404 109.252 108.800 0.079 0.000 2.176 253 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.232 253 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.232 253 G C 0.917 175.831 174.900 0.023 0.000 0.986 253 G CA 0.264 45.389 45.100 0.042 0.000 0.643 253 G HN 0.428 nan 8.290 nan 0.000 0.522 254 K N -0.043 120.375 120.400 0.031 0.000 2.358 254 K HA 0.260 4.576 4.320 -0.007 0.000 0.200 254 K C 0.543 176.905 176.600 -0.395 0.000 1.030 254 K CA -0.090 56.109 56.287 -0.147 0.000 1.097 254 K CB 0.338 32.729 32.500 -0.181 0.000 0.862 254 K HN 0.541 nan 8.250 nan 0.000 0.534 255 H N 0.679 119.760 119.070 0.018 0.000 2.549 255 H HA 0.154 4.706 4.556 -0.007 0.000 0.253 255 H C -0.744 174.602 175.328 0.029 0.000 1.170 255 H CA -0.601 55.451 56.048 0.007 0.000 0.943 255 H CB 0.489 30.285 29.762 0.056 0.000 1.849 255 H HN 0.067 nan 8.280 nan 0.000 0.603 256 D N 0.878 121.336 120.400 0.097 0.000 2.472 256 D HA -0.009 4.627 4.640 -0.007 0.000 0.237 256 D C -0.041 176.304 176.300 0.076 0.000 1.141 256 D CA 0.732 54.823 54.000 0.153 0.000 0.875 256 D CB 0.568 41.434 40.800 0.109 0.000 1.192 256 D HN 0.067 nan 8.370 nan 0.000 0.450 257 F N 2.065 122.059 119.950 0.074 0.000 2.388 257 F HA 0.417 4.939 4.527 -0.007 0.000 0.358 257 F C 0.839 176.667 175.800 0.047 0.000 1.122 257 F CA -0.477 57.535 58.000 0.019 0.000 1.056 257 F CB 0.921 39.931 39.000 0.017 0.000 1.155 257 F HN -0.076 nan 8.300 nan 0.000 0.461 258 R N 1.670 122.256 120.500 0.143 0.000 2.740 258 R HA 0.715 5.052 4.340 -0.007 0.000 0.273 258 R C -1.763 174.654 176.300 0.195 0.000 0.998 258 R CA -1.165 55.055 56.100 0.201 0.000 0.900 258 R CB 2.709 33.163 30.300 0.258 0.000 1.223 258 R HN 0.272 nan 8.270 nan 0.000 0.466 259 V N 1.816 121.864 119.914 0.223 0.000 2.370 259 V HA 0.143 4.259 4.120 -0.007 0.000 0.283 259 V C -0.014 176.307 176.094 0.378 0.000 1.023 259 V CA -0.458 61.972 62.300 0.216 0.000 0.857 259 V CB 1.214 33.117 31.823 0.134 0.000 0.985 259 V HN 0.793 nan 8.190 nan 0.000 0.443 260 W N 2.105 123.482 121.300 0.128 0.000 2.467 260 W HA 0.045 4.701 4.660 -0.007 0.000 0.275 260 W C 1.003 177.640 176.519 0.197 0.000 1.239 260 W CA -0.420 57.087 57.345 0.269 0.000 1.266 260 W CB -0.713 29.007 29.460 0.433 0.000 1.112 260 W HN 0.529 nan 8.180 nan 0.000 0.576 261 N N 0.112 118.934 118.700 0.203 0.000 2.441 261 N HA 0.214 4.950 4.740 -0.007 0.000 0.251 261 N C 1.141 176.534 175.510 -0.195 0.000 1.242 261 N CA 0.771 53.634 53.050 -0.311 0.000 0.898 261 N CB 0.684 39.050 38.487 -0.202 0.000 1.100 261 N HN -0.052 nan 8.380 nan 0.000 0.443 262 A N 1.365 124.014 122.820 -0.284 0.000 1.929 262 A HA -0.052 4.264 4.320 -0.007 0.000 0.216 262 A C 0.307 177.804 177.584 -0.146 0.000 1.176 262 A CA 1.344 53.299 52.037 -0.137 0.000 0.628 262 A CB -0.031 18.915 19.000 -0.091 0.000 0.816 262 A HN 0.703 nan 8.150 nan 0.000 0.444 263 Q N -2.042 117.648 119.800 -0.183 0.000 2.433 263 Q HA 0.628 4.964 4.340 -0.007 0.000 0.279 263 Q C 0.484 176.358 176.000 -0.210 0.000 1.105 263 Q CA -0.488 55.204 55.803 -0.185 0.000 0.815 263 Q CB 1.658 30.317 28.738 -0.131 0.000 1.403 263 Q HN 0.173 nan 8.270 nan 0.000 0.435 264 L N 0.197 121.286 121.223 -0.223 0.000 2.109 264 L HA 0.099 4.435 4.340 -0.007 0.000 0.207 264 L C 0.187 176.906 176.870 -0.253 0.000 1.086 264 L CA 0.926 55.642 54.840 -0.207 0.000 0.760 264 L CB 0.181 42.105 42.059 -0.226 0.000 0.910 264 L HN 0.508 nan 8.230 nan 0.000 0.437 265 I N -0.116 120.227 120.570 -0.378 0.000 2.436 265 I HA 0.456 4.622 4.170 -0.007 0.000 0.289 265 I C -0.374 175.179 176.117 -0.940 0.000 1.010 265 I CA -0.347 60.569 61.300 -0.640 0.000 1.098 265 I CB 1.542 39.057 38.000 -0.810 0.000 1.266 265 I HN 0.039 nan 8.210 nan 0.000 0.434 266 R N 4.421 124.461 120.500 -0.766 0.000 2.663 266 R HA 0.531 4.867 4.340 -0.007 0.000 0.267 266 R C -1.967 174.134 176.300 -0.331 0.000 1.038 266 R CA -0.633 55.136 56.100 -0.551 0.000 0.886 266 R CB 1.250 31.422 30.300 -0.214 0.000 1.249 266 R HN 0.278 nan 8.270 nan 0.000 0.463 267 Y N 1.046 121.361 120.300 0.026 0.000 2.335 267 Y HA 0.674 5.220 4.550 -0.006 0.000 0.323 267 Y C 0.835 176.773 175.900 0.063 0.000 1.224 267 Y CA -0.327 57.834 58.100 0.101 0.000 1.241 267 Y CB 1.440 40.060 38.460 0.267 0.000 1.235 267 Y HN 0.752 nan 8.280 nan 0.000 0.492 268 A N 0.949 123.887 122.820 0.195 0.000 2.313 268 A HA 0.668 4.984 4.320 -0.007 0.000 0.261 268 A C 0.368 177.821 177.584 -0.219 0.000 1.090 268 A CA 0.166 52.145 52.037 -0.097 0.000 0.807 268 A CB -0.137 18.714 19.000 -0.249 0.000 1.055 268 A HN 0.905 nan 8.150 nan 0.000 0.492 269 G N -0.333 108.256 108.800 -0.353 0.000 2.609 269 G HA2 0.568 4.524 3.960 -0.007 0.000 0.308 269 G HA3 0.568 4.524 3.960 -0.007 0.000 0.308 269 G C -1.321 173.380 174.900 -0.331 0.000 1.369 269 G CA -0.243 44.713 45.100 -0.241 0.000 0.958 269 G HN 0.520 nan 8.290 nan 0.000 0.499 270 Y N 0.578 120.928 120.300 0.082 0.000 2.364 270 Y HA 0.437 4.983 4.550 -0.006 0.000 0.340 270 Y C 0.551 176.508 175.900 0.095 0.000 0.975 270 Y CA -0.802 57.365 58.100 0.112 0.000 1.089 270 Y CB 2.462 41.033 38.460 0.186 0.000 1.192 270 Y HN 0.446 nan 8.280 nan 0.000 0.454 271 Q N 4.083 124.032 119.800 0.248 0.000 2.349 271 Q HA 0.313 4.649 4.340 -0.007 0.000 0.254 271 Q C -0.831 175.257 176.000 0.147 0.000 0.980 271 Q CA -0.750 55.143 55.803 0.151 0.000 0.924 271 Q CB 0.558 29.358 28.738 0.103 0.000 1.209 271 Q HN 0.568 nan 8.270 nan 0.000 0.445 272 M N 4.616 124.277 119.600 0.103 0.000 2.255 272 M HA 0.190 4.666 4.480 -0.007 0.000 0.336 272 M C -1.663 174.639 176.300 0.003 0.000 1.135 272 M CA -2.425 52.896 55.300 0.035 0.000 1.145 272 M CB -0.132 32.474 32.600 0.009 0.000 1.473 272 M HN 0.398 nan 8.290 nan 0.000 0.462 273 P HA -0.205 nan 4.420 nan 0.000 0.216 273 P C 0.310 177.595 177.300 -0.025 0.000 1.157 273 P CA 1.594 64.672 63.100 -0.037 0.000 0.880 273 P CB -0.100 31.558 31.700 -0.070 0.000 0.791 274 D N -2.434 117.949 120.400 -0.029 0.000 2.371 274 D HA 0.077 4.713 4.640 -0.007 0.000 0.234 274 D C 1.407 177.703 176.300 -0.007 0.000 1.049 274 D CA 0.859 54.847 54.000 -0.020 0.000 0.907 274 D CB -0.886 39.900 40.800 -0.025 0.000 0.891 274 D HN 0.282 nan 8.370 nan 0.000 0.531 275 G N -0.012 108.788 108.800 0.001 0.000 2.299 275 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.237 275 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.237 275 G C 0.645 175.556 174.900 0.019 0.000 1.027 275 G CA 0.308 45.415 45.100 0.012 0.000 0.619 275 G HN 0.891 nan 8.290 nan 0.000 0.513 276 S N 1.146 116.855 115.700 0.014 0.000 2.580 276 S HA 0.593 5.059 4.470 -0.007 0.000 0.266 276 S C 0.324 174.946 174.600 0.036 0.000 1.354 276 S CA -0.064 58.148 58.200 0.019 0.000 1.008 276 S CB 1.127 64.334 63.200 0.012 0.000 0.898 276 S HN 0.666 nan 8.310 nan 0.000 0.555 277 I N 1.400 121.991 120.570 0.035 0.000 2.404 277 I HA 0.473 4.639 4.170 -0.007 0.000 0.293 277 I C 0.392 176.537 176.117 0.048 0.000 0.992 277 I CA -0.390 60.939 61.300 0.049 0.000 1.149 277 I CB 1.458 39.471 38.000 0.022 0.000 1.315 277 I HN 0.821 nan 8.210 nan 0.000 0.446 278 R N 3.321 123.887 120.500 0.109 0.000 2.589 278 R HA 0.679 5.015 4.340 -0.007 0.000 0.293 278 R C 0.321 176.687 176.300 0.111 0.000 0.963 278 R CA 0.302 56.470 56.100 0.115 0.000 0.905 278 R CB 1.776 32.185 30.300 0.181 0.000 1.144 278 R HN 0.907 nan 8.270 nan 0.000 0.459 279 G N 2.545 111.344 108.800 -0.003 0.000 2.499 279 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.232 279 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.232 279 G C -1.142 173.573 174.900 -0.310 0.000 1.251 279 G CA 0.034 45.101 45.100 -0.055 0.000 0.917 279 G HN 0.657 nan 8.290 nan 0.000 0.580 280 D N 2.307 122.613 120.400 -0.156 0.000 2.393 280 D HA 0.441 5.077 4.640 -0.007 0.000 0.232 280 D C -0.220 176.016 176.300 -0.108 0.000 1.192 280 D CA -1.602 52.272 54.000 -0.209 0.000 0.882 280 D CB 1.172 42.121 40.800 0.249 0.000 1.038 280 D HN 0.099 nan 8.370 nan 0.000 0.499 281 P HA -0.142 nan 4.420 nan 0.000 0.221 281 P C 0.799 178.106 177.300 0.012 0.000 1.145 281 P CA 0.640 63.711 63.100 -0.049 0.000 0.795 281 P CB 0.249 31.918 31.700 -0.051 0.000 0.775 282 A N -0.793 122.053 122.820 0.042 0.000 2.238 282 A HA -0.008 4.308 4.320 -0.007 0.000 0.208 282 A C 1.810 179.451 177.584 0.096 0.000 1.177 282 A CA 0.680 52.766 52.037 0.080 0.000 0.804 282 A CB -1.041 18.023 19.000 0.107 0.000 0.823 282 A HN 0.121 nan 8.150 nan 0.000 0.482 283 N N -0.829 117.921 118.700 0.084 0.000 2.234 283 N HA 0.126 4.862 4.740 -0.007 0.000 0.227 283 N C 0.974 176.518 175.510 0.056 0.000 1.151 283 N CA 0.271 53.378 53.050 0.094 0.000 0.865 283 N CB 0.160 38.712 38.487 0.108 0.000 1.066 283 N HN 0.036 nan 8.380 nan 0.000 0.515 284 V N 0.359 120.293 119.914 0.034 0.000 2.295 284 V HA -0.219 3.898 4.120 -0.007 0.000 0.246 284 V C 2.258 178.361 176.094 0.015 0.000 1.049 284 V CA 1.963 64.270 62.300 0.012 0.000 1.024 284 V CB -0.464 31.377 31.823 0.030 0.000 0.648 284 V HN 0.496 nan 8.190 nan 0.000 0.447 285 E N -0.364 119.861 120.200 0.042 0.000 2.038 285 E HA -0.294 4.052 4.350 -0.007 0.000 0.195 285 E C 2.131 178.683 176.600 -0.080 0.000 1.000 285 E CA 1.934 58.343 56.400 0.014 0.000 0.803 285 E CB -0.254 29.499 29.700 0.088 0.000 0.750 285 E HN 0.532 nan 8.360 nan 0.000 0.448 286 F N 1.264 121.099 119.950 -0.192 0.000 2.186 286 F HA -0.133 4.390 4.527 -0.007 0.000 0.299 286 F C 2.319 177.983 175.800 -0.226 0.000 1.090 286 F CA 1.793 59.600 58.000 -0.321 0.000 1.307 286 F CB -0.399 38.460 39.000 -0.236 0.000 1.019 286 F HN -0.000 nan 8.300 nan 0.000 0.489 287 T N -0.383 114.113 114.554 -0.097 0.000 2.746 287 T HA -0.257 4.089 4.350 -0.007 0.000 0.267 287 T C 1.757 176.383 174.700 -0.124 0.000 1.039 287 T CA 1.569 63.586 62.100 -0.139 0.000 1.142 287 T CB -0.341 68.450 68.868 -0.129 0.000 0.866 287 T HN 0.233 nan 8.240 nan 0.000 0.444 288 Q N 0.883 120.620 119.800 -0.106 0.000 2.135 288 Q HA -0.068 4.268 4.340 -0.007 0.000 0.204 288 Q C 2.094 178.006 176.000 -0.147 0.000 0.981 288 Q CA 1.185 56.946 55.803 -0.069 0.000 0.856 288 Q CB -0.707 28.002 28.738 -0.048 0.000 0.902 288 Q HN 0.463 nan 8.270 nan 0.000 0.425 289 L N -0.475 120.565 121.223 -0.305 0.000 2.046 289 L HA -0.133 4.203 4.340 -0.007 0.000 0.208 289 L C 2.061 178.739 176.870 -0.319 0.000 1.077 289 L CA 1.804 56.429 54.840 -0.358 0.000 0.747 289 L CB -0.990 40.700 42.059 -0.615 0.000 0.896 289 L HN 0.377 nan 8.230 nan 0.000 0.432 290 C N -0.323 118.729 119.300 -0.414 0.000 2.429 290 C HA -0.111 4.345 4.460 -0.007 0.000 0.277 290 C C 2.711 177.708 174.990 0.012 0.000 1.262 290 C CA 0.909 59.764 59.018 -0.272 0.000 1.733 290 C CB -0.942 26.566 27.740 -0.388 0.000 2.010 290 C HN 0.607 nan 8.230 nan 0.000 0.483 291 I N 1.188 121.809 120.570 0.085 0.000 2.179 291 I HA -0.194 3.972 4.170 -0.007 0.000 0.242 291 I C 1.982 178.106 176.117 0.011 0.000 1.088 291 I CA 1.569 62.936 61.300 0.110 0.000 1.357 291 I CB -0.618 37.439 38.000 0.096 0.000 1.051 291 I HN 0.306 nan 8.210 nan 0.000 0.409 292 D N 0.720 121.094 120.400 -0.042 0.000 2.309 292 D HA -0.082 4.554 4.640 -0.007 0.000 0.212 292 D C 1.908 178.152 176.300 -0.093 0.000 0.968 292 D CA 1.080 55.034 54.000 -0.076 0.000 0.882 292 D CB -0.004 40.733 40.800 -0.105 0.000 0.918 292 D HN 0.366 nan 8.370 nan 0.000 0.503 293 L N -0.976 120.200 121.223 -0.079 0.000 2.628 293 L HA 0.247 4.583 4.340 -0.007 0.000 0.229 293 L C 1.456 178.293 176.870 -0.055 0.000 1.137 293 L CA 0.228 55.021 54.840 -0.080 0.000 0.909 293 L CB 0.453 42.461 42.059 -0.084 0.000 1.137 293 L HN 0.127 nan 8.230 nan 0.000 0.470 294 G N -1.396 107.391 108.800 -0.021 0.000 2.255 294 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.196 294 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.196 294 G C -0.196 174.733 174.900 0.048 0.000 0.998 294 G CA -0.552 44.541 45.100 -0.012 0.000 0.656 294 G HN 0.195 nan 8.290 nan 0.000 0.490 295 W N 3.701 124.930 121.300 -0.119 0.000 2.190 295 W HA 0.643 5.299 4.660 -0.006 0.000 0.330 295 W C -0.034 176.437 176.519 -0.081 0.000 1.299 295 W CA -0.440 56.843 57.345 -0.103 0.000 1.215 295 W CB 0.744 30.139 29.460 -0.108 0.000 1.147 295 W HN -0.108 nan 8.180 nan 0.000 0.563 296 K N 8.168 128.135 120.400 -0.721 0.000 2.264 296 K HA 0.282 4.598 4.320 -0.007 0.000 0.277 296 K C -2.284 173.578 176.600 -1.231 0.000 1.067 296 K CA -2.129 53.738 56.287 -0.701 0.000 0.900 296 K CB 0.395 32.636 32.500 -0.432 0.000 1.124 296 K HN 0.327 nan 8.250 nan 0.000 0.469 297 P HA 0.151 nan 4.420 nan 0.000 0.271 297 P C -0.370 176.348 177.300 -0.970 0.000 1.218 297 P CA -0.216 62.224 63.100 -1.100 0.000 0.780 297 P CB 0.937 32.074 31.700 -0.939 0.000 0.901 298 K N 0.803 120.726 120.400 -0.794 0.000 2.402 298 K HA 0.123 4.439 4.320 -0.007 0.000 0.204 298 K C -0.263 176.098 176.600 -0.399 0.000 1.056 298 K CA -0.180 55.849 56.287 -0.431 0.000 1.069 298 K CB -0.170 32.229 32.500 -0.169 0.000 0.888 298 K HN 0.257 nan 8.250 nan 0.000 0.546 299 Y N 0.015 119.857 120.300 -0.764 0.000 3.875 299 Y HA -0.290 4.256 4.550 -0.006 0.000 0.216 299 Y C 0.875 176.608 175.900 -0.278 0.000 1.148 299 Y CA 0.608 58.167 58.100 -0.902 0.000 1.629 299 Y CB -2.356 35.768 38.460 -0.559 0.000 1.506 299 Y HN 0.208 nan 8.280 nan 0.000 0.629 300 G N -0.231 108.592 108.800 0.038 0.000 2.580 300 G HA2 0.369 4.325 3.960 -0.007 0.000 0.278 300 G HA3 0.369 4.325 3.960 -0.007 0.000 0.278 300 G C 0.778 175.774 174.900 0.160 0.000 1.212 300 G CA -0.252 44.919 45.100 0.118 0.000 0.939 300 G HN 0.366 nan 8.290 nan 0.000 0.513 301 R N -1.067 119.427 120.500 -0.009 0.000 2.161 301 R HA 0.123 4.459 4.340 -0.007 0.000 0.213 301 R C -0.083 175.859 176.300 -0.596 0.000 1.055 301 R CA 0.661 56.595 56.100 -0.277 0.000 0.996 301 R CB -0.025 30.014 30.300 -0.436 0.000 0.901 301 R HN 0.374 nan 8.270 nan 0.000 0.456 302 F N 1.197 121.108 119.950 -0.066 0.000 2.593 302 F HA 0.307 4.830 4.527 -0.007 0.000 0.336 302 F C -1.165 174.549 175.800 -0.144 0.000 1.491 302 F CA -1.264 56.425 58.000 -0.518 0.000 1.114 302 F CB 0.850 39.319 39.000 -0.885 0.000 1.468 302 F HN -0.240 nan 8.300 nan 0.000 0.579 303 D N 1.399 121.972 120.400 0.288 0.000 2.249 303 D HA 0.254 4.890 4.640 -0.007 0.000 0.246 303 D C 0.114 176.684 176.300 0.450 0.000 1.114 303 D CA -0.151 54.086 54.000 0.395 0.000 0.854 303 D CB 2.722 43.813 40.800 0.486 0.000 1.132 303 D HN -0.037 nan 8.370 nan 0.000 0.461 304 V N 2.852 122.992 119.914 0.375 0.000 2.521 304 V HA 0.035 4.151 4.120 -0.007 0.000 0.286 304 V C 0.896 176.997 176.094 0.013 0.000 1.034 304 V CA -0.491 61.913 62.300 0.174 0.000 1.045 304 V CB 0.959 32.832 31.823 0.084 0.000 0.974 304 V HN 0.354 nan 8.190 nan 0.000 0.480 305 V N 5.405 125.229 119.914 -0.150 0.000 3.003 305 V HA 0.506 4.622 4.120 -0.007 0.000 0.305 305 V C -1.731 174.111 176.094 -0.421 0.000 1.078 305 V CA -1.541 60.478 62.300 -0.468 0.000 1.083 305 V CB 0.548 32.189 31.823 -0.304 0.000 1.039 305 V HN 0.756 nan 8.190 nan 0.000 0.481 306 P HA 0.349 nan 4.420 nan 0.000 0.276 306 P C -0.705 176.508 177.300 -0.146 0.000 1.252 306 P CA -0.590 62.281 63.100 -0.382 0.000 0.802 306 P CB 0.918 32.281 31.700 -0.562 0.000 1.035 307 L N 0.851 122.063 121.223 -0.020 0.000 2.331 307 L HA 0.257 4.593 4.340 -0.007 0.000 0.278 307 L C 0.136 177.049 176.870 0.071 0.000 1.106 307 L CA -0.789 54.099 54.840 0.081 0.000 0.824 307 L CB 1.061 43.224 42.059 0.172 0.000 1.142 307 L HN 0.086 nan 8.230 nan 0.000 0.443 308 V N 5.869 125.846 119.914 0.106 0.000 2.311 308 V HA 0.352 4.468 4.120 -0.007 0.000 0.275 308 V C 0.120 176.157 176.094 -0.095 0.000 1.022 308 V CA -0.330 61.951 62.300 -0.033 0.000 0.830 308 V CB 1.204 33.054 31.823 0.045 0.000 1.012 308 V HN 0.500 nan 8.190 nan 0.000 0.452 309 L N 4.767 125.920 121.223 -0.117 0.000 2.307 309 L HA 0.620 4.956 4.340 -0.007 0.000 0.284 309 L C -0.120 176.585 176.870 -0.276 0.000 1.023 309 L CA -0.365 54.405 54.840 -0.117 0.000 0.810 309 L CB 1.803 43.880 42.059 0.030 0.000 1.231 309 L HN 0.594 nan 8.230 nan 0.000 0.423 310 Q N 2.758 122.399 119.800 -0.266 0.000 2.341 310 Q HA 0.675 5.011 4.340 -0.007 0.000 0.268 310 Q C -1.303 174.519 176.000 -0.297 0.000 1.013 310 Q CA -0.604 55.023 55.803 -0.294 0.000 0.798 310 Q CB 2.022 30.671 28.738 -0.148 0.000 1.253 310 Q HN 0.776 nan 8.270 nan 0.000 0.457 311 A N 4.108 126.702 122.820 -0.376 0.000 2.318 311 A HA 0.404 4.720 4.320 -0.007 0.000 0.324 311 A C 0.083 177.157 177.584 -0.849 0.000 1.170 311 A CA -0.448 51.177 52.037 -0.687 0.000 0.810 311 A CB 0.732 19.544 19.000 -0.312 0.000 1.198 311 A HN 1.031 nan 8.150 nan 0.000 0.484 312 N N 0.835 118.518 118.700 -1.695 0.000 2.710 312 N HA -0.202 4.534 4.740 -0.007 0.000 0.249 312 N C 1.052 176.388 175.510 -0.290 0.000 1.059 312 N CA 2.470 55.064 53.050 -0.760 0.000 0.720 312 N CB -1.038 37.279 38.487 -0.285 0.000 0.983 312 N HN 2.223 nan 8.380 nan 0.000 0.544 313 G N -1.716 106.911 108.800 -0.289 0.000 2.212 313 G HA2 -0.399 3.557 3.960 -0.007 0.000 0.266 313 G HA3 -0.399 3.557 3.960 -0.007 0.000 0.266 313 G C 0.473 175.316 174.900 -0.095 0.000 0.978 313 G CA 0.698 45.699 45.100 -0.165 0.000 0.632 313 G HN 0.689 nan 8.290 nan 0.000 0.537 314 R N 0.726 121.140 120.500 -0.143 0.000 2.801 314 R HA 0.383 4.719 4.340 -0.007 0.000 0.273 314 R C 0.011 176.237 176.300 -0.124 0.000 1.080 314 R CA -0.340 55.704 56.100 -0.093 0.000 1.197 314 R CB 0.257 30.491 30.300 -0.109 0.000 1.109 314 R HN 0.200 nan 8.270 nan 0.000 0.535 315 D N 2.392 122.742 120.400 -0.084 0.000 2.423 315 D HA 0.046 4.682 4.640 -0.007 0.000 0.238 315 D C -1.941 174.122 176.300 -0.395 0.000 1.142 315 D CA -0.841 53.017 54.000 -0.238 0.000 0.884 315 D CB 0.290 41.116 40.800 0.043 0.000 1.199 315 D HN 0.267 nan 8.370 nan 0.000 0.438 316 P HA 0.140 nan 4.420 nan 0.000 0.274 316 P C -0.671 176.393 177.300 -0.393 0.000 1.237 316 P CA -0.199 62.482 63.100 -0.699 0.000 0.793 316 P CB 1.211 32.084 31.700 -1.378 0.000 0.977 317 E N 0.603 120.612 120.200 -0.318 0.000 2.277 317 E HA 0.497 4.843 4.350 -0.007 0.000 0.266 317 E C -0.616 175.738 176.600 -0.411 0.000 0.901 317 E CA -0.959 55.243 56.400 -0.329 0.000 0.782 317 E CB 1.664 31.186 29.700 -0.296 0.000 1.228 317 E HN 0.363 nan 8.360 nan 0.000 0.424 318 L N 2.174 123.067 121.223 -0.550 0.000 2.325 318 L HA 0.551 4.887 4.340 -0.007 0.000 0.279 318 L C -0.872 175.497 176.870 -0.834 0.000 1.054 318 L CA -0.564 53.988 54.840 -0.480 0.000 0.804 318 L CB 0.429 42.307 42.059 -0.303 0.000 1.200 318 L HN 0.443 nan 8.230 nan 0.000 0.436 319 F N 0.189 119.959 119.950 -0.301 0.000 2.574 319 F HA 0.343 4.866 4.527 -0.007 0.000 0.313 319 F C 0.022 175.624 175.800 -0.331 0.000 1.130 319 F CA -0.720 56.972 58.000 -0.513 0.000 0.936 319 F CB 1.887 40.280 39.000 -1.012 0.000 1.219 319 F HN 0.390 nan 8.300 nan 0.000 0.445 320 E N 3.728 123.883 120.200 -0.076 0.000 2.227 320 E HA 0.419 4.765 4.350 -0.007 0.000 0.282 320 E C -0.479 176.233 176.600 0.187 0.000 1.015 320 E CA -0.581 55.851 56.400 0.053 0.000 0.823 320 E CB 1.850 31.616 29.700 0.110 0.000 1.081 320 E HN 0.471 nan 8.360 nan 0.000 0.396 321 I N 4.611 125.308 120.570 0.212 0.000 2.556 321 I HA 0.073 4.239 4.170 -0.007 0.000 0.284 321 I C -2.003 174.229 176.117 0.192 0.000 1.114 321 I CA -1.892 59.566 61.300 0.263 0.000 1.418 321 I CB 0.104 38.181 38.000 0.128 0.000 1.394 321 I HN 0.175 nan 8.210 nan 0.000 0.552 322 P HA 0.047 nan 4.420 nan 0.000 0.263 322 P C -2.009 175.347 177.300 0.093 0.000 1.195 322 P CA -0.783 62.399 63.100 0.136 0.000 0.762 322 P CB 0.125 31.892 31.700 0.113 0.000 0.799 323 P HA -0.221 nan 4.420 nan 0.000 0.217 323 P C 0.864 178.199 177.300 0.059 0.000 1.151 323 P CA 1.452 64.599 63.100 0.079 0.000 0.849 323 P CB -0.016 31.732 31.700 0.081 0.000 0.787 324 D N -1.187 119.243 120.400 0.051 0.000 2.309 324 D HA -0.060 4.576 4.640 -0.007 0.000 0.212 324 D C 1.658 177.974 176.300 0.027 0.000 0.968 324 D CA 0.839 54.860 54.000 0.036 0.000 0.882 324 D CB -0.150 40.669 40.800 0.031 0.000 0.918 324 D HN 0.267 nan 8.370 nan 0.000 0.503 325 L N 0.402 121.641 121.223 0.027 0.000 2.558 325 L HA 0.053 4.389 4.340 -0.007 0.000 0.225 325 L C 0.393 177.273 176.870 0.016 0.000 1.128 325 L CA 0.090 54.938 54.840 0.013 0.000 0.868 325 L CB 0.686 42.742 42.059 -0.005 0.000 1.006 325 L HN -0.238 nan 8.230 nan 0.000 0.454 326 V N 1.971 121.901 119.914 0.026 0.000 2.288 326 V HA 0.141 4.257 4.120 -0.007 0.000 0.266 326 V C 0.042 176.162 176.094 0.042 0.000 1.048 326 V CA -0.547 61.770 62.300 0.027 0.000 0.842 326 V CB 1.240 33.080 31.823 0.029 0.000 1.064 326 V HN 0.041 nan 8.190 nan 0.000 0.472 327 L N 5.693 126.943 121.223 0.045 0.000 2.360 327 L HA 0.445 4.781 4.340 -0.007 0.000 0.276 327 L C 0.153 177.048 176.870 0.041 0.000 1.121 327 L CA 0.724 55.584 54.840 0.033 0.000 0.845 327 L CB 0.394 42.469 42.059 0.028 0.000 1.143 327 L HN 0.646 nan 8.230 nan 0.000 0.452 328 E N 3.372 123.576 120.200 0.006 0.000 2.312 328 E HA 0.590 4.936 4.350 -0.007 0.000 0.267 328 E C -1.458 175.079 176.600 -0.106 0.000 0.894 328 E CA -1.012 55.383 56.400 -0.009 0.000 0.773 328 E CB 2.515 32.237 29.700 0.035 0.000 1.241 328 E HN 0.377 nan 8.360 nan 0.000 0.432 329 V N 1.640 121.453 119.914 -0.168 0.000 2.409 329 V HA 0.482 4.598 4.120 -0.007 0.000 0.291 329 V C -0.249 175.787 176.094 -0.098 0.000 1.020 329 V CA -0.752 61.399 62.300 -0.248 0.000 0.848 329 V CB 1.375 32.811 31.823 -0.645 0.000 0.990 329 V HN 0.792 nan 8.190 nan 0.000 0.430 330 A N 6.915 129.700 122.820 -0.060 0.000 2.363 330 A HA 0.715 5.031 4.320 -0.007 0.000 0.270 330 A C 0.032 177.654 177.584 0.063 0.000 1.121 330 A CA -0.428 51.608 52.037 -0.001 0.000 0.800 330 A CB 0.295 19.298 19.000 0.005 0.000 1.052 330 A HN 0.707 nan 8.150 nan 0.000 0.493 331 M N 2.385 122.069 119.600 0.140 0.000 2.146 331 M HA 0.348 4.824 4.480 -0.007 0.000 0.357 331 M C -0.006 176.481 176.300 0.311 0.000 1.261 331 M CA 0.585 56.037 55.300 0.254 0.000 1.106 331 M CB 0.121 32.964 32.600 0.406 0.000 1.612 331 M HN 0.779 nan 8.290 nan 0.000 0.470 332 E N 0.826 121.161 120.200 0.226 0.000 2.369 332 E HA 0.432 4.778 4.350 -0.007 0.000 0.270 332 E C -1.159 175.406 176.600 -0.058 0.000 0.909 332 E CA -0.777 55.734 56.400 0.186 0.000 0.775 332 E CB 2.714 32.515 29.700 0.167 0.000 1.270 332 E HN 0.516 nan 8.360 nan 0.000 0.445 333 H N 2.152 121.052 119.070 -0.284 0.000 2.569 333 H HA 0.261 4.813 4.556 -0.007 0.000 0.357 333 H C -1.990 173.006 175.328 -0.553 0.000 1.153 333 H CA -2.371 53.334 56.048 -0.572 0.000 1.193 333 H CB 1.972 31.304 29.762 -0.717 0.000 1.602 333 H HN 0.325 nan 8.280 nan 0.000 0.523 334 P HA -0.025 nan 4.420 nan 0.000 0.237 334 P C 0.375 177.540 177.300 -0.225 0.000 1.178 334 P CA 0.719 63.409 63.100 -0.684 0.000 0.766 334 P CB 0.874 32.051 31.700 -0.872 0.000 0.876 335 K N -0.927 119.471 120.400 -0.003 0.000 2.494 335 K HA 0.137 4.453 4.320 -0.007 0.000 0.201 335 K C 0.946 177.506 176.600 -0.066 0.000 1.338 335 K CA 0.387 56.616 56.287 -0.098 0.000 0.935 335 K CB -0.415 31.944 32.500 -0.234 0.000 1.514 335 K HN 0.255 nan 8.250 nan 0.000 0.490 336 Y N 3.300 123.348 120.300 -0.419 0.000 2.620 336 Y HA 0.078 4.624 4.550 -0.007 0.000 0.352 336 Y C 0.999 176.544 175.900 -0.591 0.000 1.140 336 Y CA -0.528 57.139 58.100 -0.723 0.000 1.529 336 Y CB 0.021 37.608 38.460 -1.454 0.000 1.321 336 Y HN 0.130 nan 8.280 nan 0.000 0.501 337 E N 2.940 123.085 120.200 -0.093 0.000 2.267 337 E HA -0.211 4.135 4.350 -0.007 0.000 0.197 337 E C 1.387 178.023 176.600 0.060 0.000 0.998 337 E CA 1.154 57.560 56.400 0.009 0.000 0.830 337 E CB -0.060 29.688 29.700 0.080 0.000 0.751 337 E HN 0.840 nan 8.360 nan 0.000 0.491 338 W N -0.409 120.979 121.300 0.146 0.000 2.937 338 W HA 0.021 4.678 4.660 -0.007 0.000 0.245 338 W C 1.209 177.794 176.519 0.110 0.000 1.306 338 W CA -0.269 57.130 57.345 0.089 0.000 1.470 338 W CB -0.776 28.696 29.460 0.021 0.000 1.132 338 W HN -0.036 nan 8.180 nan 0.000 0.675 339 F N 2.588 122.361 119.950 -0.295 0.000 2.102 339 F HA -0.112 4.411 4.527 -0.007 0.000 0.298 339 F C 2.820 178.639 175.800 0.032 0.000 1.105 339 F CA 2.164 60.054 58.000 -0.182 0.000 1.239 339 F CB -0.394 38.440 39.000 -0.276 0.000 0.991 339 F HN -0.288 nan 8.300 nan 0.000 0.474 340 R N 0.302 120.920 120.500 0.196 0.000 2.133 340 R HA -0.222 4.114 4.340 -0.007 0.000 0.247 340 R C 1.971 178.325 176.300 0.090 0.000 1.151 340 R CA 1.910 58.096 56.100 0.145 0.000 0.971 340 R CB -0.553 29.820 30.300 0.123 0.000 0.866 340 R HN 0.458 nan 8.270 nan 0.000 0.447 341 E N 0.384 120.647 120.200 0.105 0.000 2.333 341 E HA -0.172 4.174 4.350 -0.007 0.000 0.198 341 E C 1.720 178.345 176.600 0.042 0.000 1.007 341 E CA 0.717 57.170 56.400 0.089 0.000 0.845 341 E CB -0.052 29.728 29.700 0.132 0.000 0.766 341 E HN 0.396 nan 8.360 nan 0.000 0.507 342 L N 0.552 121.760 121.223 -0.024 0.000 2.395 342 L HA -0.028 4.308 4.340 -0.007 0.000 0.218 342 L C 0.245 177.104 176.870 -0.019 0.000 1.130 342 L CA 0.328 55.121 54.840 -0.078 0.000 0.826 342 L CB -0.377 41.515 42.059 -0.278 0.000 0.941 342 L HN 0.044 nan 8.230 nan 0.000 0.451 343 E N 0.893 121.101 120.200 0.015 0.000 2.230 343 E HA -0.206 4.140 4.350 -0.007 0.000 0.206 343 E C -0.582 176.078 176.600 0.101 0.000 1.309 343 E CA 0.075 56.516 56.400 0.068 0.000 0.697 343 E CB -1.679 28.081 29.700 0.099 0.000 1.146 343 E HN 0.412 nan 8.360 nan 0.000 0.363 344 L N 0.904 122.142 121.223 0.025 0.000 2.334 344 L HA 0.616 4.952 4.340 -0.007 0.000 0.275 344 L C 0.445 177.272 176.870 -0.072 0.000 1.036 344 L CA -0.458 54.372 54.840 -0.018 0.000 0.807 344 L CB 1.348 43.304 42.059 -0.171 0.000 1.231 344 L HN 0.194 nan 8.230 nan 0.000 0.438 345 K N 0.742 120.961 120.400 -0.302 0.000 2.548 345 K HA 0.543 4.859 4.320 -0.007 0.000 0.282 345 K C -1.979 174.636 176.600 0.024 0.000 1.006 345 K CA -1.040 55.148 56.287 -0.167 0.000 0.892 345 K CB 2.426 34.749 32.500 -0.295 0.000 1.499 345 K HN 0.556 nan 8.250 nan 0.000 0.433 346 W N 1.719 122.965 121.300 -0.090 0.000 3.137 346 W HA 0.339 4.995 4.660 -0.007 0.000 0.324 346 W C -1.272 175.228 176.519 -0.031 0.000 1.253 346 W CA -0.824 56.490 57.345 -0.053 0.000 1.183 346 W CB 1.647 30.974 29.460 -0.222 0.000 1.424 346 W HN 0.697 nan 8.180 nan 0.000 0.566 347 Y N 0.872 121.014 120.300 -0.263 0.000 2.326 347 Y HA 0.534 5.080 4.550 -0.007 0.000 0.333 347 Y C 0.794 176.861 175.900 0.278 0.000 1.240 347 Y CA 0.031 58.088 58.100 -0.073 0.000 1.365 347 Y CB 0.171 38.474 38.460 -0.262 0.000 1.289 347 Y HN 0.335 nan 8.280 nan 0.000 0.548 348 A N 1.923 124.970 122.820 0.379 0.000 2.081 348 A HA 0.135 4.452 4.320 -0.007 0.000 0.214 348 A C 0.373 178.307 177.584 0.583 0.000 1.158 348 A CA 0.126 52.454 52.037 0.485 0.000 0.724 348 A CB -0.197 18.936 19.000 0.221 0.000 0.826 348 A HN 0.649 nan 8.150 nan 0.000 0.463 349 L N 2.201 123.705 121.223 0.468 0.000 2.264 349 L HA 0.407 4.743 4.340 -0.007 0.000 0.287 349 L C -2.539 174.460 176.870 0.214 0.000 1.039 349 L CA -2.179 52.834 54.840 0.289 0.000 0.829 349 L CB 1.459 43.610 42.059 0.153 0.000 1.211 349 L HN -0.026 nan 8.230 nan 0.000 0.427 350 P HA 0.378 nan 4.420 nan 0.000 0.291 350 P C -1.466 175.720 177.300 -0.189 0.000 1.340 350 P CA -0.330 62.585 63.100 -0.309 0.000 0.799 350 P CB 1.422 32.520 31.700 -1.004 0.000 0.917 351 A N 4.156 126.877 122.820 -0.165 0.000 2.353 351 A HA 0.501 4.817 4.320 -0.007 0.000 0.299 351 A C -0.584 176.783 177.584 -0.363 0.000 1.089 351 A CA -0.681 51.197 52.037 -0.266 0.000 0.736 351 A CB 1.363 20.212 19.000 -0.250 0.000 1.195 351 A HN 0.294 nan 8.150 nan 0.000 0.447 352 V N 2.287 121.818 119.914 -0.638 0.000 2.406 352 V HA 0.478 4.594 4.120 -0.007 0.000 0.272 352 V C 1.076 176.752 176.094 -0.695 0.000 1.043 352 V CA 0.710 62.601 62.300 -0.681 0.000 0.915 352 V CB 1.098 32.374 31.823 -0.911 0.000 0.988 352 V HN 1.165 nan 8.190 nan 0.000 0.466 353 A N 4.171 126.775 122.820 -0.359 0.000 2.382 353 A HA 0.172 4.488 4.320 -0.007 0.000 0.228 353 A C 1.187 178.724 177.584 -0.079 0.000 1.217 353 A CA 0.225 52.135 52.037 -0.212 0.000 0.923 353 A CB -0.017 18.902 19.000 -0.134 0.000 0.979 353 A HN 0.803 nan 8.150 nan 0.000 0.515 354 N N -0.567 118.090 118.700 -0.072 0.000 2.275 354 N HA 0.250 4.986 4.740 -0.007 0.000 0.236 354 N C -0.050 175.501 175.510 0.070 0.000 1.154 354 N CA -0.141 52.921 53.050 0.020 0.000 0.866 354 N CB -0.257 38.237 38.487 0.011 0.000 1.093 354 N HN 0.353 nan 8.380 nan 0.000 0.515 355 M N 0.275 119.920 119.600 0.075 0.000 2.513 355 M HA 0.424 4.900 4.480 -0.007 0.000 0.291 355 M C -0.579 175.859 176.300 0.229 0.000 1.190 355 M CA -0.938 54.460 55.300 0.162 0.000 0.960 355 M CB 1.824 34.521 32.600 0.162 0.000 1.517 355 M HN 0.067 nan 8.290 nan 0.000 0.499 356 L N 1.740 123.133 121.223 0.283 0.000 2.385 356 L HA 0.569 4.905 4.340 -0.007 0.000 0.273 356 L C -1.639 175.450 176.870 0.365 0.000 0.990 356 L CA -1.010 54.014 54.840 0.307 0.000 0.821 356 L CB 1.679 43.887 42.059 0.248 0.000 1.279 356 L HN 0.572 nan 8.230 nan 0.000 0.412 357 L N 4.792 126.224 121.223 0.348 0.000 2.264 357 L HA 0.480 4.816 4.340 -0.007 0.000 0.289 357 L C -0.453 176.564 176.870 0.246 0.000 1.044 357 L CA 0.365 55.328 54.840 0.205 0.000 0.807 357 L CB 1.088 43.228 42.059 0.134 0.000 1.192 357 L HN 0.634 nan 8.230 nan 0.000 0.425 358 E N 4.880 125.197 120.200 0.194 0.000 2.166 358 E HA 0.481 4.828 4.350 -0.007 0.000 0.275 358 E C -1.865 174.789 176.600 0.090 0.000 0.941 358 E CA -0.436 56.087 56.400 0.205 0.000 0.784 358 E CB 1.898 31.813 29.700 0.359 0.000 1.115 358 E HN 0.516 nan 8.360 nan 0.000 0.399 359 V N 3.408 123.346 119.914 0.041 0.000 2.697 359 V HA 0.492 4.609 4.120 -0.007 0.000 0.300 359 V C 0.229 176.236 176.094 -0.145 0.000 1.115 359 V CA 0.471 62.700 62.300 -0.118 0.000 0.912 359 V CB 1.152 32.801 31.823 -0.291 0.000 1.024 359 V HN 0.873 nan 8.190 nan 0.000 0.431 360 G N 4.581 113.357 108.800 -0.040 0.000 2.390 360 G HA2 0.075 4.031 3.960 -0.007 0.000 0.299 360 G HA3 0.075 4.031 3.960 -0.007 0.000 0.299 360 G C 1.562 176.573 174.900 0.186 0.000 1.002 360 G CA 1.307 46.496 45.100 0.149 0.000 0.979 360 G HN 2.719 nan 8.290 nan 0.000 0.513 361 G N -1.886 106.978 108.800 0.107 0.000 2.267 361 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.257 361 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.257 361 G C 0.609 175.519 174.900 0.016 0.000 0.998 361 G CA 0.653 45.803 45.100 0.082 0.000 0.620 361 G HN 1.325 nan 8.290 nan 0.000 0.529 362 L N 0.658 121.857 121.223 -0.041 0.000 2.395 362 L HA 0.599 4.935 4.340 -0.007 0.000 0.269 362 L C 0.413 177.182 176.870 -0.169 0.000 1.133 362 L CA -0.300 54.420 54.840 -0.200 0.000 0.812 362 L CB 0.981 42.826 42.059 -0.357 0.000 1.125 362 L HN 0.204 nan 8.230 nan 0.000 0.452 363 E N 2.033 122.058 120.200 -0.292 0.000 2.199 363 E HA 0.401 4.747 4.350 -0.007 0.000 0.265 363 E C -1.559 174.855 176.600 -0.310 0.000 0.882 363 E CA -0.427 55.879 56.400 -0.157 0.000 0.759 363 E CB 1.930 31.581 29.700 -0.081 0.000 1.148 363 E HN 0.259 nan 8.360 nan 0.000 0.412 364 F N 3.969 123.940 119.950 0.036 0.000 2.359 364 F HA 0.263 4.786 4.527 -0.007 0.000 0.369 364 F C -1.518 174.357 175.800 0.125 0.000 1.084 364 F CA -1.983 56.057 58.000 0.067 0.000 1.096 364 F CB 1.458 40.483 39.000 0.042 0.000 1.335 364 F HN 0.353 nan 8.300 nan 0.000 0.457 365 P HA 0.049 nan 4.420 nan 0.000 0.241 365 P C 0.507 177.972 177.300 0.275 0.000 1.191 365 P CA 0.564 63.802 63.100 0.230 0.000 0.771 365 P CB 0.606 32.403 31.700 0.163 0.000 0.929 366 G N 0.446 109.464 108.800 0.363 0.000 2.744 366 G HA2 0.438 4.394 3.960 -0.007 0.000 0.309 366 G HA3 0.438 4.394 3.960 -0.007 0.000 0.309 366 G C -0.274 174.893 174.900 0.446 0.000 1.328 366 G CA -0.404 44.968 45.100 0.453 0.000 1.034 366 G HN 0.258 nan 8.290 nan 0.000 0.518 367 C N 1.511 120.997 119.300 0.309 0.000 3.104 367 C HA 0.439 4.895 4.460 -0.007 0.000 0.206 367 C C -2.345 172.738 174.990 0.155 0.000 1.429 367 C CA -2.052 57.081 59.018 0.192 0.000 1.105 367 C CB 0.324 28.191 27.740 0.213 0.000 1.904 367 C HN 0.517 nan 8.230 nan 0.000 0.626 368 P HA 0.303 nan 4.420 nan 0.000 0.265 368 P C -0.574 176.724 177.300 -0.004 0.000 1.193 368 P CA 1.053 64.104 63.100 -0.082 0.000 0.765 368 P CB 0.464 32.129 31.700 -0.058 0.000 0.823 369 F N 0.354 120.238 119.950 -0.110 0.000 2.629 369 F HA 0.675 5.198 4.527 -0.007 0.000 0.316 369 F C -0.680 175.028 175.800 -0.153 0.000 1.081 369 F CA -1.219 56.717 58.000 -0.107 0.000 0.954 369 F CB 1.616 40.406 39.000 -0.350 0.000 1.337 369 F HN 0.364 nan 8.300 nan 0.000 0.474 370 N N -0.147 118.650 118.700 0.161 0.000 2.525 370 N HA 0.772 5.508 4.740 -0.007 0.000 0.270 370 N C -1.179 174.287 175.510 -0.073 0.000 1.321 370 N CA -0.445 52.620 53.050 0.025 0.000 0.797 370 N CB 2.115 40.654 38.487 0.087 0.000 1.529 370 N HN 1.086 nan 8.380 nan 0.000 0.491 371 G N -0.925 107.791 108.800 -0.140 0.000 3.107 371 G HA2 0.662 4.618 3.960 -0.007 0.000 0.233 371 G HA3 0.662 4.618 3.960 -0.007 0.000 0.233 371 G C -1.895 172.962 174.900 -0.072 0.000 1.168 371 G CA -0.750 44.184 45.100 -0.278 0.000 0.801 371 G HN 0.709 nan 8.290 nan 0.000 0.605 372 W N -1.600 119.694 121.300 -0.009 0.000 2.902 372 W HA 0.814 5.471 4.660 -0.006 0.000 0.346 372 W C -1.445 175.058 176.519 -0.028 0.000 1.139 372 W CA -2.246 55.108 57.345 0.015 0.000 1.139 372 W CB 0.385 29.893 29.460 0.080 0.000 1.439 372 W HN 0.423 nan 8.180 nan 0.000 0.558 373 Y N 2.453 122.930 120.300 0.295 0.000 2.480 373 Y HA 0.197 4.743 4.550 -0.006 0.000 0.338 373 Y C 0.804 176.740 175.900 0.060 0.000 1.220 373 Y CA -0.273 57.877 58.100 0.084 0.000 1.430 373 Y CB 0.949 39.353 38.460 -0.092 0.000 1.311 373 Y HN 0.439 nan 8.280 nan 0.000 0.575 374 M N 2.661 122.400 119.600 0.231 0.000 2.205 374 M HA 0.354 4.830 4.480 -0.007 0.000 0.344 374 M C 1.139 177.429 176.300 -0.018 0.000 1.085 374 M CA -0.088 55.274 55.300 0.104 0.000 1.001 374 M CB 1.269 33.910 32.600 0.069 0.000 1.626 374 M HN 0.854 nan 8.290 nan 0.000 0.442 375 G N 1.741 110.482 108.800 -0.098 0.000 2.556 375 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.220 375 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.220 375 G C 1.141 175.889 174.900 -0.253 0.000 1.156 375 G CA 1.919 46.888 45.100 -0.219 0.000 0.766 375 G HN 0.886 nan 8.290 nan 0.000 0.583 376 T N -0.839 113.596 114.554 -0.199 0.000 2.897 376 T HA -0.047 4.299 4.350 -0.007 0.000 0.271 376 T C 1.914 176.453 174.700 -0.268 0.000 1.084 376 T CA 1.689 63.629 62.100 -0.266 0.000 1.123 376 T CB -0.283 68.384 68.868 -0.334 0.000 0.865 376 T HN 0.565 nan 8.240 nan 0.000 0.496 377 E N 0.822 120.885 120.200 -0.228 0.000 2.110 377 E HA -0.018 4.328 4.350 -0.007 0.000 0.193 377 E C 2.051 178.387 176.600 -0.440 0.000 0.988 377 E CA 1.287 57.562 56.400 -0.208 0.000 0.804 377 E CB -0.237 29.478 29.700 0.025 0.000 0.745 377 E HN 0.608 nan 8.360 nan 0.000 0.458 378 I N 0.226 120.377 120.570 -0.699 0.000 2.385 378 I HA -0.026 4.140 4.170 -0.007 0.000 0.244 378 I C 2.602 178.110 176.117 -1.016 0.000 1.089 378 I CA 0.781 61.373 61.300 -1.180 0.000 1.410 378 I CB -0.492 36.674 38.000 -1.390 0.000 1.117 378 I HN 0.082 nan 8.210 nan 0.000 0.429 379 G N 0.802 109.235 108.800 -0.611 0.000 2.418 379 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.217 379 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.217 379 G C 1.609 176.418 174.900 -0.152 0.000 1.158 379 G CA 1.167 46.097 45.100 -0.283 0.000 0.771 379 G HN 0.225 nan 8.290 nan 0.000 0.545 380 V N 0.217 120.004 119.914 -0.212 0.000 2.436 380 V HA 0.062 4.178 4.120 -0.007 0.000 0.240 380 V C 2.827 178.848 176.094 -0.122 0.000 1.040 380 V CA 1.005 63.221 62.300 -0.140 0.000 1.052 380 V CB -0.257 31.461 31.823 -0.175 0.000 0.707 380 V HN 0.131 nan 8.190 nan 0.000 0.469 381 R N 0.655 121.046 120.500 -0.180 0.000 2.055 381 R HA -0.039 4.297 4.340 -0.007 0.000 0.228 381 R C 1.949 178.193 176.300 -0.094 0.000 1.143 381 R CA 1.506 57.528 56.100 -0.129 0.000 0.945 381 R CB -1.110 29.106 30.300 -0.140 0.000 0.841 381 R HN 0.482 nan 8.270 nan 0.000 0.429 382 D N 0.305 120.548 120.400 -0.260 0.000 2.097 382 D HA -0.108 4.528 4.640 -0.007 0.000 0.195 382 D C 1.844 178.226 176.300 0.138 0.000 0.989 382 D CA 1.090 54.956 54.000 -0.223 0.000 0.827 382 D CB -0.108 40.082 40.800 -1.016 0.000 0.966 382 D HN 0.091 nan 8.370 nan 0.000 0.456 383 F N 0.235 120.129 119.950 -0.093 0.000 2.387 383 F HA 0.039 4.562 4.527 -0.006 0.000 0.294 383 F C 2.335 178.191 175.800 0.093 0.000 1.093 383 F CA -0.224 57.801 58.000 0.043 0.000 1.420 383 F CB -0.635 38.370 39.000 0.008 0.000 1.086 383 F HN 0.031 nan 8.300 nan 0.000 0.531 384 C N -1.277 118.154 119.300 0.218 0.000 3.065 384 C HA 0.208 4.664 4.460 -0.007 0.000 0.285 384 C C 0.393 175.438 174.990 0.091 0.000 1.257 384 C CA -0.672 58.430 59.018 0.141 0.000 1.691 384 C CB -0.551 27.240 27.740 0.085 0.000 2.089 384 C HN 0.054 nan 8.230 nan 0.000 0.630 385 D N 1.648 122.096 120.400 0.080 0.000 2.458 385 D HA 0.094 4.730 4.640 -0.007 0.000 0.243 385 D C 1.485 177.832 176.300 0.078 0.000 1.146 385 D CA 0.238 54.271 54.000 0.055 0.000 0.877 385 D CB 1.044 41.873 40.800 0.048 0.000 1.176 385 D HN 0.216 nan 8.370 nan 0.000 0.461 386 V N 1.870 121.819 119.914 0.057 0.000 2.407 386 V HA -0.229 3.887 4.120 -0.007 0.000 0.248 386 V C 1.683 177.813 176.094 0.059 0.000 1.055 386 V CA 1.433 63.770 62.300 0.062 0.000 1.049 386 V CB -0.697 31.155 31.823 0.049 0.000 0.662 386 V HN 0.630 nan 8.190 nan 0.000 0.455 387 Q N 0.153 119.984 119.800 0.052 0.000 2.373 387 Q HA 0.104 4.441 4.340 -0.007 0.000 0.206 387 Q C 1.004 177.036 176.000 0.053 0.000 0.942 387 Q CA 0.260 56.092 55.803 0.047 0.000 0.953 387 Q CB 0.060 28.824 28.738 0.044 0.000 1.022 387 Q HN 0.630 nan 8.270 nan 0.000 0.502 388 R N -0.449 120.098 120.500 0.079 0.000 2.845 388 R HA 0.250 4.586 4.340 -0.007 0.000 0.112 388 R C 1.306 177.653 176.300 0.078 0.000 1.012 388 R CA -0.479 55.685 56.100 0.106 0.000 0.744 388 R CB -1.070 29.358 30.300 0.215 0.000 0.926 388 R HN 0.058 nan 8.270 nan 0.000 0.376 389 Y N 1.592 122.029 120.300 0.228 0.000 2.571 389 Y HA -0.066 4.480 4.550 -0.007 0.000 0.294 389 Y C 0.620 176.612 175.900 0.152 0.000 1.141 389 Y CA 0.764 58.997 58.100 0.222 0.000 1.308 389 Y CB -0.440 38.229 38.460 0.348 0.000 1.002 389 Y HN 0.489 nan 8.280 nan 0.000 0.551 390 N N 1.102 119.959 118.700 0.261 0.000 2.696 390 N HA -0.235 4.501 4.740 -0.007 0.000 0.271 390 N C 0.314 175.926 175.510 0.170 0.000 0.997 390 N CA 0.798 53.957 53.050 0.182 0.000 0.801 390 N CB -1.143 37.418 38.487 0.123 0.000 0.913 390 N HN 0.660 nan 8.380 nan 0.000 0.557 391 I N -2.657 118.022 120.570 0.181 0.000 3.875 391 I HA 0.136 4.302 4.170 -0.007 0.000 0.329 391 I C 1.534 177.745 176.117 0.156 0.000 1.295 391 I CA -0.479 60.897 61.300 0.127 0.000 1.129 391 I CB -0.053 37.971 38.000 0.040 0.000 1.008 391 I HN 0.182 nan 8.210 nan 0.000 0.413 392 L N 1.908 123.246 121.223 0.191 0.000 2.013 392 L HA -0.216 4.120 4.340 -0.007 0.000 0.212 392 L C 2.496 179.584 176.870 0.364 0.000 1.073 392 L CA 2.225 57.211 54.840 0.244 0.000 0.753 392 L CB -0.748 41.417 42.059 0.177 0.000 0.890 392 L HN 0.509 nan 8.230 nan 0.000 0.432 393 E N -0.943 119.456 120.200 0.332 0.000 2.150 393 E HA -0.283 4.063 4.350 -0.007 0.000 0.193 393 E C 2.087 178.735 176.600 0.080 0.000 0.985 393 E CA 1.156 57.713 56.400 0.262 0.000 0.814 393 E CB -0.068 29.732 29.700 0.167 0.000 0.752 393 E HN 0.677 nan 8.360 nan 0.000 0.466 394 E N -0.337 119.907 120.200 0.074 0.000 2.152 394 E HA -0.128 4.218 4.350 -0.007 0.000 0.192 394 E C 1.904 178.508 176.600 0.006 0.000 0.983 394 E CA 0.911 57.311 56.400 -0.000 0.000 0.818 394 E CB 0.260 29.959 29.700 -0.002 0.000 0.758 394 E HN 0.137 nan 8.360 nan 0.000 0.467 395 V N 0.368 120.363 119.914 0.135 0.000 2.453 395 V HA -0.114 4.002 4.120 -0.007 0.000 0.247 395 V C 2.300 178.516 176.094 0.203 0.000 1.048 395 V CA 1.694 64.151 62.300 0.261 0.000 1.049 395 V CB -0.610 31.449 31.823 0.393 0.000 0.672 395 V HN 0.499 nan 8.190 nan 0.000 0.457 396 G N 0.084 109.012 108.800 0.213 0.000 2.421 396 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.216 396 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.216 396 G C 1.736 176.571 174.900 -0.107 0.000 1.171 396 G CA 0.683 45.875 45.100 0.154 0.000 0.775 396 G HN 0.420 nan 8.290 nan 0.000 0.543 397 R N 0.052 120.433 120.500 -0.197 0.000 2.080 397 R HA -0.008 4.328 4.340 -0.007 0.000 0.236 397 R C 2.750 178.854 176.300 -0.326 0.000 1.137 397 R CA 1.183 57.131 56.100 -0.253 0.000 0.943 397 R CB -0.382 29.782 30.300 -0.227 0.000 0.846 397 R HN 0.222 nan 8.270 nan 0.000 0.431 398 R N 0.373 120.598 120.500 -0.458 0.000 2.200 398 R HA -0.099 4.237 4.340 -0.007 0.000 0.234 398 R C 2.017 177.794 176.300 -0.872 0.000 1.127 398 R CA 1.202 56.763 56.100 -0.899 0.000 0.989 398 R CB -0.236 29.126 30.300 -1.563 0.000 0.869 398 R HN 0.345 nan 8.270 nan 0.000 0.459 399 M N -0.584 118.767 119.600 -0.415 0.000 2.541 399 M HA 0.097 4.573 4.480 -0.007 0.000 0.252 399 M C 0.683 176.881 176.300 -0.169 0.000 1.125 399 M CA 0.606 55.787 55.300 -0.199 0.000 1.091 399 M CB 0.523 33.160 32.600 0.062 0.000 1.420 399 M HN 0.350 nan 8.290 nan 0.000 0.486 400 G N 2.342 111.019 108.800 -0.204 0.000 2.298 400 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.287 400 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.287 400 G C -0.284 174.557 174.900 -0.098 0.000 1.075 400 G CA -0.152 44.856 45.100 -0.154 0.000 0.960 400 G HN 0.391 nan 8.290 nan 0.000 0.502 401 L N -0.996 120.163 121.223 -0.107 0.000 2.387 401 L HA 0.480 4.816 4.340 -0.007 0.000 0.266 401 L C 0.903 177.644 176.870 -0.214 0.000 1.059 401 L CA -1.022 53.772 54.840 -0.077 0.000 0.801 401 L CB 0.914 43.003 42.059 0.051 0.000 1.223 401 L HN 0.189 nan 8.230 nan 0.000 0.456 402 E N 0.411 120.478 120.200 -0.223 0.000 1.842 402 E HA -0.008 4.338 4.350 -0.007 0.000 0.278 402 E C 0.604 176.707 176.600 -0.827 0.000 1.171 402 E CA -0.066 56.032 56.400 -0.504 0.000 1.127 402 E CB -0.013 29.448 29.700 -0.398 0.000 1.100 402 E HN 0.620 nan 8.360 nan 0.000 0.456 403 T N -1.752 112.219 114.554 -0.971 0.000 3.227 403 T HA -0.096 4.250 4.350 -0.007 0.000 0.257 403 T C 1.057 175.307 174.700 -0.750 0.000 1.162 403 T CA 0.581 61.716 62.100 -1.608 0.000 1.051 403 T CB -0.374 67.549 68.868 -1.574 0.000 0.953 403 T HN 0.525 nan 8.240 nan 0.000 0.535 404 H N 0.247 119.150 119.070 -0.279 0.000 2.648 404 H HA 0.365 4.917 4.556 -0.007 0.000 0.265 404 H C 0.414 175.762 175.328 0.034 0.000 0.961 404 H CA -0.475 55.520 56.048 -0.087 0.000 1.185 404 H CB -0.014 29.697 29.762 -0.084 0.000 1.449 404 H HN 0.502 nan 8.280 nan 0.000 0.523 405 K N 1.101 121.439 120.400 -0.104 0.000 2.535 405 K HA 0.300 4.616 4.320 -0.007 0.000 0.253 405 K C -0.285 176.432 176.600 0.196 0.000 0.953 405 K CA -0.562 55.772 56.287 0.078 0.000 0.863 405 K CB 2.085 34.615 32.500 0.049 0.000 1.111 405 K HN 0.042 nan 8.250 nan 0.000 0.431 406 L N 1.776 123.117 121.223 0.196 0.000 2.013 406 L HA -0.235 4.101 4.340 -0.007 0.000 0.212 406 L C 2.349 179.266 176.870 0.078 0.000 1.073 406 L CA 1.951 56.877 54.840 0.143 0.000 0.753 406 L CB -0.418 41.687 42.059 0.077 0.000 0.890 406 L HN 0.965 nan 8.230 nan 0.000 0.432 407 A N -0.388 122.474 122.820 0.070 0.000 2.259 407 A HA -0.129 4.188 4.320 -0.007 0.000 0.212 407 A C 2.283 179.900 177.584 0.055 0.000 1.178 407 A CA 1.397 53.463 52.037 0.048 0.000 0.734 407 A CB -0.531 18.495 19.000 0.044 0.000 0.774 407 A HN 0.561 nan 8.150 nan 0.000 0.481 408 S N -0.792 114.961 115.700 0.089 0.000 2.558 408 S HA 0.209 4.675 4.470 -0.007 0.000 0.217 408 S C 0.806 175.462 174.600 0.093 0.000 0.975 408 S CA 0.436 58.692 58.200 0.093 0.000 0.912 408 S CB -0.634 62.630 63.200 0.106 0.000 0.776 408 S HN 0.793 nan 8.310 nan 0.000 0.526 409 L N 0.914 122.167 121.223 0.051 0.000 3.717 409 L HA -0.172 4.164 4.340 -0.007 0.000 0.411 409 L C 1.620 178.482 176.870 -0.014 0.000 1.233 409 L CA 0.695 55.517 54.840 -0.031 0.000 0.917 409 L CB -2.515 39.539 42.059 -0.009 0.000 1.902 409 L HN 0.744 nan 8.230 nan 0.000 0.894 410 W N 0.217 121.512 121.300 -0.009 0.000 2.363 410 W HA -0.136 4.520 4.660 -0.006 0.000 0.296 410 W C 1.741 178.276 176.519 0.026 0.000 1.212 410 W CA 1.333 58.678 57.345 0.001 0.000 1.260 410 W CB -0.724 28.717 29.460 -0.032 0.000 1.131 410 W HN 0.255 nan 8.180 nan 0.000 0.530 411 K N 1.121 120.879 120.400 -1.071 0.000 2.032 411 K HA -0.201 4.115 4.320 -0.007 0.000 0.209 411 K C 1.525 177.930 176.600 -0.326 0.000 1.048 411 K CA 2.550 58.268 56.287 -0.949 0.000 0.927 411 K CB -0.446 31.447 32.500 -1.012 0.000 0.712 411 K HN 0.074 nan 8.250 nan 0.000 0.441 412 D N 0.530 120.792 120.400 -0.231 0.000 2.144 412 D HA -0.155 4.481 4.640 -0.007 0.000 0.199 412 D C 2.000 178.294 176.300 -0.009 0.000 0.984 412 D CA 1.104 55.047 54.000 -0.096 0.000 0.834 412 D CB 0.018 40.776 40.800 -0.071 0.000 0.955 412 D HN 0.238 nan 8.370 nan 0.000 0.465 413 Q N 0.060 119.882 119.800 0.037 0.000 2.079 413 Q HA -0.045 4.291 4.340 -0.007 0.000 0.200 413 Q C 2.305 178.401 176.000 0.159 0.000 0.974 413 Q CA 1.236 57.105 55.803 0.110 0.000 0.840 413 Q CB -0.131 28.698 28.738 0.151 0.000 0.898 413 Q HN 0.304 nan 8.270 nan 0.000 0.430 414 A N 0.373 123.305 122.820 0.186 0.000 1.898 414 A HA -0.131 4.185 4.320 -0.007 0.000 0.216 414 A C 2.231 179.934 177.584 0.198 0.000 1.181 414 A CA 1.260 53.450 52.037 0.256 0.000 0.620 414 A CB -0.854 18.341 19.000 0.326 0.000 0.819 414 A HN 0.278 nan 8.150 nan 0.000 0.442 415 V N -0.180 119.795 119.914 0.101 0.000 2.407 415 V HA -0.189 3.927 4.120 -0.007 0.000 0.248 415 V C 2.416 178.555 176.094 0.075 0.000 1.055 415 V CA 2.265 64.609 62.300 0.074 0.000 1.049 415 V CB -0.322 31.499 31.823 -0.003 0.000 0.662 415 V HN 0.337 nan 8.190 nan 0.000 0.455 416 V N 0.029 119.989 119.914 0.076 0.000 2.358 416 V HA -0.157 3.959 4.120 -0.007 0.000 0.246 416 V C 2.647 178.791 176.094 0.084 0.000 1.047 416 V CA 2.116 64.459 62.300 0.072 0.000 1.035 416 V CB -0.692 31.177 31.823 0.075 0.000 0.658 416 V HN 0.558 nan 8.190 nan 0.000 0.452 417 E N -0.031 120.257 120.200 0.146 0.000 2.106 417 E HA -0.135 4.211 4.350 -0.007 0.000 0.192 417 E C 2.149 178.817 176.600 0.114 0.000 0.984 417 E CA 1.201 57.711 56.400 0.183 0.000 0.806 417 E CB -0.285 29.614 29.700 0.332 0.000 0.750 417 E HN 0.573 nan 8.360 nan 0.000 0.458 418 I N 1.640 122.325 120.570 0.192 0.000 2.286 418 I HA -0.251 3.915 4.170 -0.007 0.000 0.248 418 I C 2.095 178.258 176.117 0.077 0.000 1.115 418 I CA 0.825 62.257 61.300 0.219 0.000 1.392 418 I CB -0.236 37.971 38.000 0.345 0.000 1.065 418 I HN 0.064 nan 8.210 nan 0.000 0.418 419 N N 0.694 119.414 118.700 0.034 0.000 2.270 419 N HA -0.048 4.688 4.740 -0.007 0.000 0.181 419 N C 1.966 177.438 175.510 -0.065 0.000 1.016 419 N CA 1.161 54.196 53.050 -0.025 0.000 0.870 419 N CB 0.100 38.572 38.487 -0.025 0.000 0.979 419 N HN 0.362 nan 8.380 nan 0.000 0.431 420 I N 1.216 121.722 120.570 -0.107 0.000 2.315 420 I HA -0.190 3.976 4.170 -0.007 0.000 0.248 420 I C 2.426 178.363 176.117 -0.299 0.000 1.117 420 I CA 0.564 61.745 61.300 -0.198 0.000 1.404 420 I CB -0.194 37.638 38.000 -0.281 0.000 1.071 420 I HN 0.034 nan 8.210 nan 0.000 0.419 421 A N 0.456 123.027 122.820 -0.415 0.000 1.883 421 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 421 A C 2.431 179.938 177.584 -0.129 0.000 1.186 421 A CA 1.793 53.548 52.037 -0.470 0.000 0.624 421 A CB -0.982 17.495 19.000 -0.872 0.000 0.822 421 A HN 0.227 nan 8.150 nan 0.000 0.444 422 V N 0.096 119.984 119.914 -0.043 0.000 2.255 422 V HA -0.280 3.836 4.120 -0.007 0.000 0.247 422 V C 2.602 178.723 176.094 0.046 0.000 1.051 422 V CA 2.098 64.424 62.300 0.044 0.000 1.018 422 V CB -0.788 30.984 31.823 -0.085 0.000 0.641 422 V HN 0.577 nan 8.190 nan 0.000 0.445 423 L N -0.651 120.550 121.223 -0.036 0.000 2.046 423 L HA -0.227 4.109 4.340 -0.007 0.000 0.208 423 L C 2.647 179.536 176.870 0.031 0.000 1.077 423 L CA 2.080 56.904 54.840 -0.026 0.000 0.747 423 L CB -0.922 41.114 42.059 -0.039 0.000 0.896 423 L HN 0.504 nan 8.230 nan 0.000 0.432 424 H N -0.057 118.962 119.070 -0.085 0.000 2.321 424 H HA -0.147 4.405 4.556 -0.007 0.000 0.300 424 H C 2.268 177.579 175.328 -0.029 0.000 1.087 424 H CA 1.958 57.950 56.048 -0.095 0.000 1.319 424 H CB 0.312 29.951 29.762 -0.205 0.000 1.379 424 H HN 0.261 nan 8.280 nan 0.000 0.501 425 S N 0.190 115.887 115.700 -0.005 0.000 2.382 425 S HA -0.109 4.357 4.470 -0.007 0.000 0.228 425 S C 1.998 176.586 174.600 -0.020 0.000 1.027 425 S CA 1.093 59.277 58.200 -0.026 0.000 0.991 425 S CB -0.468 62.787 63.200 0.092 0.000 0.823 425 S HN 0.277 nan 8.310 nan 0.000 0.469 426 F N 2.050 121.942 119.950 -0.096 0.000 2.146 426 F HA -0.076 4.447 4.527 -0.007 0.000 0.298 426 F C 2.654 178.393 175.800 -0.103 0.000 1.096 426 F CA 1.104 59.062 58.000 -0.071 0.000 1.275 426 F CB -0.604 38.368 39.000 -0.047 0.000 1.008 426 F HN 0.197 nan 8.300 nan 0.000 0.480 427 Q N -0.103 119.731 119.800 0.056 0.000 2.124 427 Q HA -0.238 4.098 4.340 -0.007 0.000 0.202 427 Q C 2.232 178.161 176.000 -0.118 0.000 0.977 427 Q CA 1.576 57.353 55.803 -0.043 0.000 0.850 427 Q CB -0.300 28.396 28.738 -0.069 0.000 0.901 427 Q HN 0.347 nan 8.270 nan 0.000 0.429 428 K N 1.018 121.286 120.400 -0.220 0.000 2.063 428 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 428 K C 1.563 178.082 176.600 -0.134 0.000 1.048 428 K CA 1.361 57.512 56.287 -0.227 0.000 0.928 428 K CB 0.109 32.406 32.500 -0.339 0.000 0.713 428 K HN 0.220 nan 8.250 nan 0.000 0.442 429 Q N 0.301 120.026 119.800 -0.126 0.000 2.365 429 Q HA 0.058 4.394 4.340 -0.007 0.000 0.203 429 Q C -0.586 175.364 176.000 -0.083 0.000 0.929 429 Q CA -0.164 55.575 55.803 -0.106 0.000 0.948 429 Q CB 0.328 28.982 28.738 -0.141 0.000 1.043 429 Q HN 0.317 nan 8.270 nan 0.000 0.505 430 N N 0.056 118.715 118.700 -0.067 0.000 2.738 430 N HA -0.139 4.597 4.740 -0.007 0.000 0.249 430 N C -1.418 174.073 175.510 -0.032 0.000 1.047 430 N CA 0.521 53.542 53.050 -0.049 0.000 0.707 430 N CB -1.300 37.157 38.487 -0.050 0.000 0.937 430 N HN 0.007 nan 8.380 nan 0.000 0.545 431 V N 0.790 120.706 119.914 0.003 0.000 2.448 431 V HA 0.282 4.398 4.120 -0.007 0.000 0.295 431 V C 0.808 176.998 176.094 0.159 0.000 1.025 431 V CA -0.667 61.673 62.300 0.067 0.000 0.859 431 V CB 2.066 33.896 31.823 0.010 0.000 0.988 431 V HN 0.193 nan 8.190 nan 0.000 0.431 432 T N 6.437 121.026 114.554 0.058 0.000 2.908 432 T HA 0.408 4.754 4.350 -0.007 0.000 0.301 432 T C -0.237 174.479 174.700 0.027 0.000 1.019 432 T CA 0.892 62.935 62.100 -0.094 0.000 1.152 432 T CB 0.089 68.758 68.868 -0.333 0.000 0.966 432 T HN 0.584 nan 8.240 nan 0.000 0.540 433 I N 2.385 122.901 120.570 -0.090 0.000 2.947 433 I HA 0.578 4.744 4.170 -0.007 0.000 0.301 433 I C -1.651 174.437 176.117 -0.048 0.000 1.453 433 I CA -1.159 60.103 61.300 -0.062 0.000 0.984 433 I CB 2.113 39.936 38.000 -0.296 0.000 1.333 433 I HN 0.665 nan 8.210 nan 0.000 0.475 434 M N 5.165 124.803 119.600 0.062 0.000 2.327 434 M HA 0.415 4.891 4.480 -0.007 0.000 0.298 434 M C -1.597 174.738 176.300 0.059 0.000 1.065 434 M CA -0.453 54.906 55.300 0.098 0.000 0.916 434 M CB 1.653 34.422 32.600 0.283 0.000 1.630 434 M HN 0.631 nan 8.290 nan 0.000 0.442 435 D N 2.291 122.713 120.400 0.036 0.000 2.344 435 D HA 0.091 4.727 4.640 -0.007 0.000 0.244 435 D C 1.119 177.433 176.300 0.023 0.000 1.134 435 D CA -0.128 53.892 54.000 0.033 0.000 0.930 435 D CB 0.563 41.362 40.800 -0.002 0.000 1.175 435 D HN 0.704 nan 8.370 nan 0.000 0.437 436 H N 0.212 119.219 119.070 -0.105 0.000 2.457 436 H HA -0.116 4.436 4.556 -0.007 0.000 0.294 436 H C 1.000 176.226 175.328 -0.170 0.000 1.064 436 H CA 1.193 57.143 56.048 -0.163 0.000 1.330 436 H CB -0.564 29.046 29.762 -0.253 0.000 1.395 436 H HN 0.536 nan 8.280 nan 0.000 0.541 437 H N 1.121 119.964 119.070 -0.378 0.000 2.326 437 H HA 0.011 4.563 4.556 -0.006 0.000 0.301 437 H C 2.261 177.557 175.328 -0.053 0.000 1.081 437 H CA 1.425 57.352 56.048 -0.203 0.000 1.334 437 H CB 0.129 29.741 29.762 -0.250 0.000 1.385 437 H HN 0.346 nan 8.280 nan 0.000 0.504 438 S N 0.749 116.495 115.700 0.076 0.000 2.368 438 S HA -0.082 4.384 4.470 -0.007 0.000 0.224 438 S C 2.483 177.149 174.600 0.111 0.000 1.029 438 S CA 0.805 59.057 58.200 0.086 0.000 0.988 438 S CB -0.247 62.996 63.200 0.071 0.000 0.838 438 S HN 0.513 nan 8.310 nan 0.000 0.462 439 A N 1.827 124.710 122.820 0.105 0.000 1.883 439 A HA 0.026 4.342 4.320 -0.007 0.000 0.217 439 A C 2.378 180.056 177.584 0.157 0.000 1.186 439 A CA 1.836 53.952 52.037 0.132 0.000 0.624 439 A CB -1.181 17.881 19.000 0.104 0.000 0.822 439 A HN 0.525 nan 8.150 nan 0.000 0.444 440 A N -0.453 122.442 122.820 0.125 0.000 1.933 440 A HA -0.166 4.150 4.320 -0.007 0.000 0.218 440 A C 1.951 179.672 177.584 0.228 0.000 1.175 440 A CA 1.634 53.770 52.037 0.165 0.000 0.628 440 A CB -0.481 18.589 19.000 0.115 0.000 0.814 440 A HN 0.652 nan 8.150 nan 0.000 0.444 441 E N 0.069 120.376 120.200 0.178 0.000 2.072 441 E HA -0.134 4.212 4.350 -0.007 0.000 0.190 441 E C 2.399 179.101 176.600 0.171 0.000 0.982 441 E CA 1.315 57.813 56.400 0.164 0.000 0.803 441 E CB -0.192 29.581 29.700 0.120 0.000 0.755 441 E HN 0.790 nan 8.360 nan 0.000 0.453 442 S N 0.716 116.521 115.700 0.174 0.000 2.402 442 S HA -0.170 4.296 4.470 -0.007 0.000 0.229 442 S C 1.900 176.624 174.600 0.208 0.000 1.021 442 S CA 0.591 58.891 58.200 0.166 0.000 0.974 442 S CB -0.460 62.834 63.200 0.157 0.000 0.800 442 S HN 0.296 nan 8.310 nan 0.000 0.484 443 F N 2.034 122.062 119.950 0.130 0.000 2.186 443 F HA 0.089 4.612 4.527 -0.007 0.000 0.299 443 F C 2.232 178.169 175.800 0.228 0.000 1.090 443 F CA 1.200 59.306 58.000 0.178 0.000 1.307 443 F CB -0.279 38.799 39.000 0.129 0.000 1.019 443 F HN 0.103 nan 8.300 nan 0.000 0.489 444 M N 0.238 119.963 119.600 0.208 0.000 2.132 444 M HA -0.151 4.325 4.480 -0.007 0.000 0.263 444 M C 2.196 178.523 176.300 0.045 0.000 1.065 444 M CA 1.483 56.863 55.300 0.134 0.000 1.122 444 M CB -1.219 31.501 32.600 0.199 0.000 1.365 444 M HN 0.093 nan 8.290 nan 0.000 0.411 445 K N 0.378 120.818 120.400 0.067 0.000 2.026 445 K HA -0.206 4.110 4.320 -0.007 0.000 0.208 445 K C 2.004 178.605 176.600 0.001 0.000 1.048 445 K CA 1.567 57.885 56.287 0.051 0.000 0.929 445 K CB -1.071 31.472 32.500 0.072 0.000 0.713 445 K HN 0.305 nan 8.250 nan 0.000 0.439 446 Y N 0.461 120.675 120.300 -0.143 0.000 2.224 446 Y HA -0.176 4.370 4.550 -0.007 0.000 0.289 446 Y C 2.181 177.899 175.900 -0.304 0.000 1.146 446 Y CA 2.388 60.366 58.100 -0.203 0.000 1.182 446 Y CB -0.295 38.020 38.460 -0.243 0.000 0.983 446 Y HN 0.191 nan 8.280 nan 0.000 0.524 447 M N -0.118 119.114 119.600 -0.613 0.000 2.175 447 M HA -0.239 4.237 4.480 -0.007 0.000 0.264 447 M C 2.023 178.065 176.300 -0.431 0.000 1.063 447 M CA 1.846 56.757 55.300 -0.648 0.000 1.119 447 M CB -0.091 32.239 32.600 -0.452 0.000 1.377 447 M HN 0.392 nan 8.290 nan 0.000 0.415 448 Q N 0.044 119.722 119.800 -0.203 0.000 2.079 448 Q HA -0.148 4.188 4.340 -0.007 0.000 0.200 448 Q C 1.658 177.580 176.000 -0.129 0.000 0.974 448 Q CA 1.491 57.263 55.803 -0.051 0.000 0.840 448 Q CB -0.183 28.636 28.738 0.135 0.000 0.898 448 Q HN 0.585 nan 8.270 nan 0.000 0.430 449 N N 0.621 119.211 118.700 -0.182 0.000 2.166 449 N HA -0.149 4.587 4.740 -0.007 0.000 0.186 449 N C 1.528 176.885 175.510 -0.257 0.000 1.019 449 N CA 0.991 53.943 53.050 -0.164 0.000 0.856 449 N CB -0.126 38.290 38.487 -0.117 0.000 0.993 449 N HN 0.249 nan 8.380 nan 0.000 0.426 450 E N 0.097 120.012 120.200 -0.474 0.000 2.106 450 E HA -0.117 4.229 4.350 -0.007 0.000 0.192 450 E C 1.768 178.069 176.600 -0.498 0.000 0.984 450 E CA 0.733 56.803 56.400 -0.550 0.000 0.806 450 E CB -0.347 28.859 29.700 -0.823 0.000 0.750 450 E HN 0.509 nan 8.360 nan 0.000 0.458 451 Y N 1.020 121.051 120.300 -0.449 0.000 2.293 451 Y HA -0.092 4.454 4.550 -0.006 0.000 0.291 451 Y C 2.561 178.345 175.900 -0.194 0.000 1.137 451 Y CA 1.171 59.048 58.100 -0.372 0.000 1.202 451 Y CB 0.070 38.135 38.460 -0.659 0.000 0.990 451 Y HN -0.030 nan 8.280 nan 0.000 0.537 452 R N -1.179 119.294 120.500 -0.044 0.000 2.057 452 R HA -0.129 4.207 4.340 -0.007 0.000 0.229 452 R C 2.607 178.876 176.300 -0.052 0.000 1.136 452 R CA 1.347 57.439 56.100 -0.013 0.000 0.952 452 R CB -0.759 29.539 30.300 -0.004 0.000 0.848 452 R HN 0.154 nan 8.270 nan 0.000 0.430 453 S N 1.038 116.682 115.700 -0.093 0.000 2.359 453 S HA -0.161 4.305 4.470 -0.007 0.000 0.224 453 S C 1.571 176.108 174.600 -0.104 0.000 1.035 453 S CA 1.619 59.766 58.200 -0.089 0.000 1.018 453 S CB 0.065 63.207 63.200 -0.097 0.000 0.876 453 S HN 0.481 nan 8.310 nan 0.000 0.448 454 R N -1.252 119.149 120.500 -0.166 0.000 2.569 454 R HA 0.416 4.752 4.340 -0.007 0.000 0.422 454 R C 0.926 177.122 176.300 -0.173 0.000 0.980 454 R CA 0.294 56.303 56.100 -0.152 0.000 1.164 454 R CB -0.555 29.645 30.300 -0.167 0.000 1.520 454 R HN 0.331 nan 8.270 nan 0.000 0.567 455 G N 0.055 108.745 108.800 -0.183 0.000 2.283 455 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.280 455 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.280 455 G C 0.209 174.924 174.900 -0.309 0.000 1.029 455 G CA 0.291 45.310 45.100 -0.135 0.000 0.840 455 G HN 0.915 nan 8.290 nan 0.000 0.505 456 G N -2.677 105.661 108.800 -0.771 0.000 2.489 456 G HA2 0.588 4.545 3.960 -0.007 0.000 0.291 456 G HA3 0.588 4.545 3.960 -0.007 0.000 0.291 456 G C -0.928 173.420 174.900 -0.920 0.000 1.487 456 G CA 0.275 44.868 45.100 -0.845 0.000 0.795 456 G HN 1.713 nan 8.290 nan 0.000 0.513 457 C N 2.655 121.593 119.300 -0.604 0.000 3.226 457 C HA 0.551 5.007 4.460 -0.007 0.000 0.365 457 C C -2.573 172.284 174.990 -0.222 0.000 1.027 457 C CA -1.173 57.608 59.018 -0.395 0.000 1.319 457 C CB 0.523 28.008 27.740 -0.425 0.000 1.718 457 C HN 0.659 nan 8.230 nan 0.000 0.554 458 P HA 0.385 nan 4.420 nan 0.000 0.264 458 P C -0.521 176.667 177.300 -0.186 0.000 1.193 458 P CA 0.744 63.427 63.100 -0.695 0.000 0.763 458 P CB 1.063 32.237 31.700 -0.876 0.000 0.810 459 A N 2.373 125.149 122.820 -0.073 0.000 2.517 459 A HA 0.408 4.724 4.320 -0.007 0.000 0.297 459 A C -1.185 176.454 177.584 0.090 0.000 1.050 459 A CA -0.542 51.549 52.037 0.089 0.000 0.694 459 A CB 1.323 20.488 19.000 0.275 0.000 1.277 459 A HN 0.455 nan 8.150 nan 0.000 0.400 460 D N 2.002 122.448 120.400 0.076 0.000 2.473 460 D HA 0.151 4.788 4.640 -0.007 0.000 0.226 460 D C 0.818 177.246 176.300 0.214 0.000 1.089 460 D CA -0.536 53.544 54.000 0.135 0.000 0.883 460 D CB 0.332 41.165 40.800 0.056 0.000 1.029 460 D HN 0.594 nan 8.370 nan 0.000 0.517 461 W N 4.298 125.636 121.300 0.063 0.000 2.290 461 W HA -0.255 4.400 4.660 -0.007 0.000 0.311 461 W C 1.712 178.262 176.519 0.053 0.000 1.238 461 W CA 1.377 58.743 57.345 0.035 0.000 1.255 461 W CB -0.096 29.366 29.460 0.004 0.000 1.145 461 W HN 0.486 nan 8.180 nan 0.000 0.506 462 I N -1.213 119.644 120.570 0.477 0.000 2.335 462 I HA -0.296 3.870 4.170 -0.007 0.000 0.251 462 I C 1.647 177.866 176.117 0.170 0.000 1.129 462 I CA 1.376 62.897 61.300 0.369 0.000 1.402 462 I CB -0.581 37.658 38.000 0.399 0.000 1.069 462 I HN 0.086 nan 8.210 nan 0.000 0.424 463 W N -0.062 121.222 121.300 -0.027 0.000 2.872 463 W HA 0.165 4.822 4.660 -0.005 0.000 0.266 463 W C 2.124 178.540 176.519 -0.172 0.000 1.276 463 W CA 0.152 57.454 57.345 -0.073 0.000 1.471 463 W CB -0.243 29.199 29.460 -0.030 0.000 1.071 463 W HN -0.039 nan 8.180 nan 0.000 0.619 464 L N -0.458 120.729 121.223 -0.060 0.000 2.162 464 L HA 0.029 4.365 4.340 -0.007 0.000 0.205 464 L C 0.729 177.391 176.870 -0.346 0.000 1.086 464 L CA 0.307 54.984 54.840 -0.272 0.000 0.778 464 L CB -0.980 40.816 42.059 -0.437 0.000 0.928 464 L HN -0.419 nan 8.230 nan 0.000 0.446 465 V N 1.684 121.302 119.914 -0.493 0.000 2.529 465 V HA 0.076 4.192 4.120 -0.007 0.000 0.292 465 V C -1.861 174.061 176.094 -0.288 0.000 1.028 465 V CA -1.149 60.858 62.300 -0.488 0.000 1.074 465 V CB 0.175 31.487 31.823 -0.851 0.000 0.958 465 V HN 0.048 nan 8.190 nan 0.000 0.481 466 P HA 0.102 nan 4.420 nan 0.000 0.268 466 P C -1.777 175.402 177.300 -0.201 0.000 1.208 466 P CA -1.006 61.980 63.100 -0.191 0.000 0.777 466 P CB 0.057 31.662 31.700 -0.158 0.000 0.875 467 P HA -0.025 nan 4.420 nan 0.000 0.239 467 P C 0.020 177.211 177.300 -0.181 0.000 1.184 467 P CA 1.240 64.225 63.100 -0.192 0.000 0.760 467 P CB 0.028 31.608 31.700 -0.201 0.000 0.884 468 M N -4.677 114.784 119.600 -0.232 0.000 2.531 468 M HA 0.522 4.999 4.480 -0.007 0.000 0.286 468 M C -0.347 175.866 176.300 -0.145 0.000 1.232 468 M CA -0.601 54.583 55.300 -0.193 0.000 0.877 468 M CB 2.056 34.515 32.600 -0.235 0.000 1.726 468 M HN -0.359 nan 8.290 nan 0.000 0.463 469 S N 0.789 116.455 115.700 -0.057 0.000 3.533 469 S HA -0.183 4.283 4.470 -0.007 0.000 0.347 469 S C 1.115 175.708 174.600 -0.011 0.000 1.101 469 S CA 0.929 59.136 58.200 0.011 0.000 1.009 469 S CB -1.997 61.286 63.200 0.139 0.000 0.916 469 S HN 1.249 nan 8.310 nan 0.000 0.496 470 G N 2.437 111.205 108.800 -0.052 0.000 2.719 470 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.219 470 G HA3 -0.373 3.583 3.960 -0.007 0.000 0.219 470 G C 1.455 176.268 174.900 -0.146 0.000 1.234 470 G CA 1.777 46.855 45.100 -0.037 0.000 0.788 470 G HN 1.378 nan 8.290 nan 0.000 0.619 471 S N 0.141 115.482 115.700 -0.598 0.000 2.547 471 S HA 0.066 4.532 4.470 -0.007 0.000 0.235 471 S C 2.002 176.561 174.600 -0.068 0.000 0.980 471 S CA 0.737 58.417 58.200 -0.867 0.000 0.941 471 S CB -0.082 62.399 63.200 -1.198 0.000 0.763 471 S HN 0.216 nan 8.310 nan 0.000 0.532 472 I N 2.736 123.305 120.570 -0.001 0.000 3.059 472 I HA 0.048 4.214 4.170 -0.007 0.000 0.270 472 I C 1.354 177.586 176.117 0.192 0.000 1.238 472 I CA 0.598 61.966 61.300 0.113 0.000 1.478 472 I CB -1.855 36.231 38.000 0.143 0.000 1.097 472 I HN 0.485 nan 8.210 nan 0.000 0.455 473 T N -0.781 113.886 114.554 0.187 0.000 2.909 473 T HA 0.317 4.663 4.350 -0.007 0.000 0.286 473 T C -1.395 173.480 174.700 0.292 0.000 1.002 473 T CA -1.696 60.529 62.100 0.208 0.000 1.074 473 T CB 2.027 70.969 68.868 0.124 0.000 0.984 473 T HN -0.071 nan 8.240 nan 0.000 0.495 474 P HA -0.081 nan 4.420 nan 0.000 0.220 474 P C 1.835 179.360 177.300 0.376 0.000 1.148 474 P CA 0.935 64.239 63.100 0.340 0.000 0.803 474 P CB -0.381 31.462 31.700 0.239 0.000 0.782 475 V N -3.421 116.656 119.914 0.272 0.000 2.594 475 V HA -0.214 3.902 4.120 -0.007 0.000 0.253 475 V C 2.346 178.538 176.094 0.163 0.000 1.069 475 V CA 1.377 63.799 62.300 0.203 0.000 1.082 475 V CB -2.279 29.561 31.823 0.028 0.000 0.680 475 V HN -0.107 nan 8.190 nan 0.000 0.469 476 F N 2.446 122.392 119.950 -0.006 0.000 2.202 476 F HA -0.129 4.394 4.527 -0.006 0.000 0.301 476 F C 2.031 177.935 175.800 0.173 0.000 1.082 476 F CA 2.187 60.181 58.000 -0.009 0.000 1.313 476 F CB -0.395 38.511 39.000 -0.156 0.000 1.024 476 F HN 0.319 nan 8.300 nan 0.000 0.495 477 H N -1.392 118.036 119.070 0.597 0.000 2.524 477 H HA 0.193 4.745 4.556 -0.007 0.000 0.280 477 H C 0.071 175.679 175.328 0.466 0.000 1.018 477 H CA 0.072 56.431 56.048 0.518 0.000 1.165 477 H CB -0.137 29.894 29.762 0.450 0.000 1.411 477 H HN 0.146 nan 8.280 nan 0.000 0.569 478 Q N 1.789 121.890 119.800 0.500 0.000 2.347 478 Q HA 0.176 4.512 4.340 -0.007 0.000 0.262 478 Q C -0.743 175.524 176.000 0.445 0.000 0.980 478 Q CA -0.516 55.548 55.803 0.435 0.000 0.867 478 Q CB 0.702 29.682 28.738 0.403 0.000 1.242 478 Q HN 0.342 nan 8.270 nan 0.000 0.453 479 E N 3.650 124.059 120.200 0.348 0.000 2.373 479 E HA 0.305 4.651 4.350 -0.007 0.000 0.267 479 E C -0.471 176.293 176.600 0.274 0.000 1.032 479 E CA 0.258 56.814 56.400 0.260 0.000 0.889 479 E CB 0.866 30.706 29.700 0.234 0.000 0.984 479 E HN 0.597 nan 8.360 nan 0.000 0.425 480 M N 1.896 121.646 119.600 0.250 0.000 2.575 480 M HA 0.370 4.846 4.480 -0.007 0.000 0.284 480 M C -1.490 174.934 176.300 0.208 0.000 1.253 480 M CA -1.051 54.409 55.300 0.268 0.000 0.861 480 M CB 1.549 34.345 32.600 0.327 0.000 1.733 480 M HN 0.179 nan 8.290 nan 0.000 0.462 481 L N 2.001 123.361 121.223 0.229 0.000 2.341 481 L HA 0.524 4.860 4.340 -0.007 0.000 0.278 481 L C -0.569 176.403 176.870 0.170 0.000 1.005 481 L CA -0.260 54.725 54.840 0.241 0.000 0.818 481 L CB 1.447 43.723 42.059 0.361 0.000 1.259 481 L HN 0.558 nan 8.230 nan 0.000 0.418 482 N N 2.920 121.716 118.700 0.160 0.000 2.408 482 N HA 0.632 5.368 4.740 -0.007 0.000 0.280 482 N C -1.543 174.056 175.510 0.148 0.000 1.002 482 N CA -0.236 52.840 53.050 0.043 0.000 0.907 482 N CB 0.857 39.389 38.487 0.075 0.000 1.161 482 N HN 0.425 nan 8.380 nan 0.000 0.488 483 Y N -0.470 119.860 120.300 0.051 0.000 2.641 483 Y HA 0.544 5.091 4.550 -0.006 0.000 0.333 483 Y C -1.509 174.371 175.900 -0.034 0.000 1.174 483 Y CA -1.339 56.770 58.100 0.014 0.000 1.057 483 Y CB 0.578 39.060 38.460 0.038 0.000 1.322 483 Y HN 0.025 nan 8.280 nan 0.000 0.457 484 V N 3.950 123.896 119.914 0.053 0.000 2.350 484 V HA 0.424 4.540 4.120 -0.007 0.000 0.276 484 V C 0.102 176.115 176.094 -0.135 0.000 1.028 484 V CA -0.427 61.706 62.300 -0.278 0.000 0.860 484 V CB 0.570 32.045 31.823 -0.579 0.000 0.990 484 V HN 0.737 nan 8.190 nan 0.000 0.453 485 L N 2.817 124.001 121.223 -0.066 0.000 2.687 485 L HA 0.745 5.081 4.340 -0.007 0.000 0.252 485 L C 0.327 177.203 176.870 0.010 0.000 1.115 485 L CA -0.476 54.383 54.840 0.031 0.000 0.893 485 L CB 1.605 43.722 42.059 0.097 0.000 1.670 485 L HN 0.627 nan 8.230 nan 0.000 0.531 486 S N -0.729 115.012 115.700 0.069 0.000 2.546 486 S HA 0.549 5.015 4.470 -0.007 0.000 0.272 486 S C -2.706 171.958 174.600 0.106 0.000 1.140 486 S CA -1.159 57.101 58.200 0.099 0.000 0.920 486 S CB 1.868 65.136 63.200 0.114 0.000 1.083 486 S HN 0.157 nan 8.310 nan 0.000 0.476 487 P HA 0.421 nan 4.420 nan 0.000 0.269 487 P C -1.250 176.032 177.300 -0.030 0.000 1.217 487 P CA -0.040 63.050 63.100 -0.016 0.000 0.783 487 P CB 0.195 31.819 31.700 -0.126 0.000 0.898 488 F N 0.457 120.207 119.950 -0.334 0.000 2.678 488 F HA 0.409 4.933 4.527 -0.005 0.000 0.308 488 F C -1.623 173.842 175.800 -0.557 0.000 1.118 488 F CA -0.761 56.952 58.000 -0.478 0.000 0.959 488 F CB 1.175 39.869 39.000 -0.509 0.000 1.305 488 F HN 0.153 nan 8.300 nan 0.000 0.443 489 Y N 4.429 124.248 120.300 -0.802 0.000 2.385 489 Y HA 0.444 4.991 4.550 -0.005 0.000 0.341 489 Y C -0.887 174.687 175.900 -0.543 0.000 0.965 489 Y CA -0.650 57.157 58.100 -0.489 0.000 1.180 489 Y CB 0.439 38.602 38.460 -0.496 0.000 1.139 489 Y HN 0.383 nan 8.280 nan 0.000 0.502 490 Y N 1.356 121.716 120.300 0.100 0.000 2.453 490 Y HA 0.384 4.930 4.550 -0.007 0.000 0.326 490 Y C -0.265 175.645 175.900 0.015 0.000 1.186 490 Y CA -1.052 57.105 58.100 0.094 0.000 1.200 490 Y CB 0.858 39.426 38.460 0.179 0.000 1.247 490 Y HN 0.426 nan 8.280 nan 0.000 0.482 491 Y N 0.758 121.229 120.300 0.284 0.000 2.281 491 Y HA 0.304 4.850 4.550 -0.007 0.000 0.337 491 Y C 0.183 176.160 175.900 0.127 0.000 1.304 491 Y CA -0.721 57.468 58.100 0.147 0.000 1.465 491 Y CB 0.541 39.059 38.460 0.098 0.000 1.350 491 Y HN 0.453 nan 8.280 nan 0.000 0.575 492 Q N -0.422 119.517 119.800 0.231 0.000 2.528 492 Q HA 0.593 4.929 4.340 -0.007 0.000 0.289 492 Q C -1.507 174.484 176.000 -0.016 0.000 1.091 492 Q CA -1.280 54.574 55.803 0.085 0.000 0.797 492 Q CB 2.564 31.329 28.738 0.046 0.000 1.466 492 Q HN 0.324 nan 8.270 nan 0.000 0.436 493 V N 1.638 121.498 119.914 -0.090 0.000 2.546 493 V HA 0.069 4.185 4.120 -0.007 0.000 0.284 493 V C -0.266 175.628 176.094 -0.334 0.000 1.050 493 V CA -0.335 61.856 62.300 -0.182 0.000 0.981 493 V CB 1.110 32.834 31.823 -0.164 0.000 0.990 493 V HN 0.666 nan 8.190 nan 0.000 0.474 494 E N 2.735 122.631 120.200 -0.507 0.000 2.765 494 E HA 0.010 4.356 4.350 -0.007 0.000 0.256 494 E C 1.150 177.163 176.600 -0.979 0.000 0.935 494 E CA 0.733 56.553 56.400 -0.966 0.000 0.954 494 E CB 0.366 29.118 29.700 -1.579 0.000 0.908 494 E HN 0.768 nan 8.360 nan 0.000 0.500 495 A N 4.114 126.365 122.820 -0.949 0.000 1.940 495 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 495 A C 1.630 178.613 177.584 -1.002 0.000 1.176 495 A CA 1.709 53.166 52.037 -0.966 0.000 0.631 495 A CB -0.853 17.281 19.000 -1.444 0.000 0.814 495 A HN 0.937 nan 8.150 nan 0.000 0.446 496 W N -0.244 120.485 121.300 -0.953 0.000 2.848 496 W HA 0.145 4.802 4.660 -0.006 0.000 0.241 496 W C 1.182 177.636 176.519 -0.108 0.000 1.289 496 W CA 0.814 57.855 57.345 -0.506 0.000 1.396 496 W CB -0.074 29.316 29.460 -0.116 0.000 1.138 496 W HN 0.143 nan 8.180 nan 0.000 0.677 497 K N 0.259 120.426 120.400 -0.388 0.000 2.356 497 K HA 0.063 4.379 4.320 -0.007 0.000 0.195 497 K C 1.610 178.151 176.600 -0.098 0.000 1.037 497 K CA 1.427 57.602 56.287 -0.186 0.000 1.014 497 K CB 0.100 32.416 32.500 -0.306 0.000 0.815 497 K HN 0.290 nan 8.250 nan 0.000 0.507 498 T N -3.232 111.238 114.554 -0.140 0.000 3.004 498 T HA 0.061 4.407 4.350 -0.007 0.000 0.266 498 T C 0.187 174.862 174.700 -0.042 0.000 0.986 498 T CA -0.390 61.660 62.100 -0.083 0.000 0.902 498 T CB -0.191 68.609 68.868 -0.114 0.000 1.118 498 T HN 0.041 nan 8.240 nan 0.000 0.522 499 H N 1.631 120.619 119.070 -0.136 0.000 2.764 499 H HA 0.480 5.032 4.556 -0.007 0.000 0.341 499 H C -0.361 174.907 175.328 -0.100 0.000 1.072 499 H CA -0.195 55.761 56.048 -0.152 0.000 1.444 499 H CB 1.067 30.700 29.762 -0.215 0.000 1.458 499 H HN 0.146 nan 8.280 nan 0.000 0.572 500 V N 7.954 127.433 119.914 -0.726 0.000 2.294 500 V HA 0.188 4.304 4.120 -0.007 0.000 0.272 500 V C -0.961 174.782 176.094 -0.584 0.000 1.027 500 V CA -0.741 61.317 62.300 -0.403 0.000 0.823 500 V CB -0.441 31.244 31.823 -0.230 0.000 1.030 500 V HN 0.766 nan 8.190 nan 0.000 0.457 501 W N 5.499 126.676 121.300 -0.205 0.000 2.397 501 W HA 0.221 4.878 4.660 -0.006 0.000 0.327 501 W C 1.435 177.937 176.519 -0.029 0.000 1.421 501 W CA 0.037 57.374 57.345 -0.014 0.000 1.288 501 W CB 0.308 29.835 29.460 0.111 0.000 1.312 501 W HN 0.602 nan 8.180 nan 0.000 0.559 502 Q N 1.261 121.155 119.800 0.156 0.000 2.515 502 Q HA -0.077 4.259 4.340 -0.007 0.000 0.214 502 Q C 0.377 176.458 176.000 0.135 0.000 0.971 502 Q CA 0.553 56.413 55.803 0.095 0.000 0.952 502 Q CB 0.260 29.029 28.738 0.051 0.000 0.999 502 Q HN 0.549 nan 8.270 nan 0.000 0.524 503 D N -0.085 120.447 120.400 0.220 0.000 3.224 503 D HA 0.049 4.686 4.640 -0.007 0.000 0.268 503 D C -0.834 175.537 176.300 0.118 0.000 1.310 503 D CA -0.354 53.739 54.000 0.155 0.000 1.035 503 D CB 1.240 42.136 40.800 0.161 0.000 1.293 503 D HN -0.118 nan 8.370 nan 0.000 0.630 504 E N 1.990 122.220 120.200 0.050 0.000 2.731 504 E HA 0.162 4.508 4.350 -0.007 0.000 0.220 504 E C -0.279 176.252 176.600 -0.115 0.000 1.087 504 E CA -0.282 56.105 56.400 -0.022 0.000 1.020 504 E CB -0.132 29.553 29.700 -0.025 0.000 1.339 504 E HN 0.492 nan 8.360 nan 0.000 0.444 505 K N 0.000 120.268 120.400 -0.219 0.000 2.780 505 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 505 K CA 0.000 55.846 56.287 -0.734 0.000 0.838 505 K CB 0.000 32.010 32.500 -0.817 0.000 1.064 505 K HN 0.000 nan 8.250 nan 0.000 0.543