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 2fzn_1_A DATA FIRST_RESID 88 DATA SEQUENCE QSVSRAAITA AYRRPETEAV SMLLEQARLP QPVAEQAHKL AYQLADKLRN DATA SEQUENCE QKNASGRAGX XXXXXXXXXX XXXXGVALMC LAEALLRIPD KATRDALXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXIRKG VDMAMRLMGE QFVTGETIAE ALANARKLEE KGFRYSYDML DATA SEQUENCE GEAALTAADA QAYMVSYQQA IHAIGKASNG RGIYEGPGIS IKLSALHPRY DATA SEQUENCE SRAQYDRVME ELYPRLKSLT LLARQYDIGI NIDAEESDRL EISLDLLEKL DATA SEQUENCE CFEPELAGWN GIGFVIQAYQ KRCPLVIDYL IDLATRSRRR LMIRLVKGAY DATA SEQUENCE WDSEIKRAQM DGLEGYPVYT RKVYTDVSYL ACAKKLLAVP NLIYPQFATH DATA SEQUENCE NAHTLAAIYQ LAGQNYYPGQ YEFQCLHGMG EPLYEQVTGK VADGKLNRPC DATA SEQUENCE RIYAPVGTHE TLLAYLVRRL LENGANTSFV NRIADTSLPL DELVADPVTA DATA SEQUENCE VEKLAQQEGQ TGLPHPKIPL PRD 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 88 Q HA 0.000 nan 4.340 nan 0.000 0.214 88 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 88 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 88 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 89 S N -0.791 114.914 115.700 0.008 0.000 2.587 89 S HA 0.297 4.767 4.470 0.000 0.000 0.260 89 S C 1.196 175.815 174.600 0.032 0.000 1.353 89 S CA 0.026 58.245 58.200 0.031 0.000 0.995 89 S CB 0.733 63.975 63.200 0.071 0.000 0.912 89 S HN 0.646 nan 8.310 nan 0.000 0.568 90 V N 1.948 121.885 119.914 0.037 0.000 2.287 90 V HA -0.219 3.901 4.120 0.000 0.000 0.248 90 V C 3.066 179.191 176.094 0.051 0.000 1.053 90 V CA 2.515 64.836 62.300 0.036 0.000 1.027 90 V CB -1.729 30.113 31.823 0.033 0.000 0.646 90 V HN 1.102 nan 8.190 nan 0.000 0.447 91 S N 0.241 115.992 115.700 0.084 0.000 2.356 91 S HA -0.236 4.234 4.470 0.000 0.000 0.223 91 S C 2.106 176.761 174.600 0.092 0.000 1.032 91 S CA 1.129 59.401 58.200 0.121 0.000 1.005 91 S CB -0.480 62.839 63.200 0.197 0.000 0.867 91 S HN 0.445 nan 8.310 nan 0.000 0.449 92 R N 1.827 122.360 120.500 0.055 0.000 2.081 92 R HA 0.151 4.491 4.340 0.000 0.000 0.235 92 R C 2.764 179.037 176.300 -0.045 0.000 1.131 92 R CA 1.379 57.441 56.100 -0.062 0.000 0.960 92 R CB -1.575 28.666 30.300 -0.100 0.000 0.856 92 R HN 0.616 nan 8.270 nan 0.000 0.436 93 A N 1.150 123.962 122.820 -0.013 0.000 1.902 93 A HA -0.103 4.217 4.320 0.000 0.000 0.217 93 A C 2.381 179.966 177.584 0.002 0.000 1.181 93 A CA 1.899 53.931 52.037 -0.007 0.000 0.623 93 A CB -0.575 18.426 19.000 0.002 0.000 0.818 93 A HN 0.351 nan 8.150 nan 0.000 0.443 94 A N -0.192 122.636 122.820 0.014 0.000 1.972 94 A HA -0.065 4.255 4.320 0.000 0.000 0.219 94 A C 2.105 179.699 177.584 0.017 0.000 1.169 94 A CA 1.450 53.500 52.037 0.023 0.000 0.635 94 A CB -0.579 18.442 19.000 0.036 0.000 0.810 94 A HN 0.517 nan 8.150 nan 0.000 0.446 95 I N -0.780 119.789 120.570 -0.002 0.000 2.142 95 I HA -0.242 3.928 4.170 0.000 0.000 0.240 95 I C 2.660 178.751 176.117 -0.043 0.000 1.078 95 I CA 1.842 63.124 61.300 -0.030 0.000 1.343 95 I CB -0.795 37.159 38.000 -0.078 0.000 1.046 95 I HN 0.238 nan 8.210 nan 0.000 0.405 96 T N 0.790 115.320 114.554 -0.040 0.000 2.665 96 T HA -0.231 4.119 4.350 0.000 0.000 0.268 96 T C 1.875 176.613 174.700 0.063 0.000 1.035 96 T CA 1.718 63.817 62.100 -0.002 0.000 1.151 96 T CB -0.334 68.534 68.868 0.000 0.000 0.862 96 T HN 0.510 nan 8.240 nan 0.000 0.438 97 A N 0.580 123.425 122.820 0.043 0.000 2.119 97 A HA 0.378 4.698 4.320 0.000 0.000 0.217 97 A C 2.278 179.901 177.584 0.064 0.000 1.153 97 A CA 1.350 53.418 52.037 0.051 0.000 0.692 97 A CB -0.488 18.532 19.000 0.033 0.000 0.799 97 A HN 0.498 nan 8.150 nan 0.000 0.458 98 A N -2.337 120.522 122.820 0.066 0.000 2.238 98 A HA 0.218 4.538 4.320 0.000 0.000 0.210 98 A C 1.566 179.220 177.584 0.117 0.000 1.179 98 A CA 0.274 52.355 52.037 0.072 0.000 0.827 98 A CB -0.672 18.360 19.000 0.055 0.000 0.856 98 A HN 0.610 nan 8.150 nan 0.000 0.488 99 Y N 0.720 121.014 120.300 -0.011 0.000 2.062 99 Y HA -0.310 4.241 4.550 0.001 0.000 0.273 99 Y C 1.364 177.243 175.900 -0.036 0.000 1.206 99 Y CA 1.788 59.875 58.100 -0.022 0.000 1.125 99 Y CB 0.105 38.549 38.460 -0.028 0.000 0.951 99 Y HN 0.267 nan 8.280 nan 0.000 0.501 100 R N 0.333 120.934 120.500 0.168 0.000 2.711 100 R HA 0.164 4.504 4.340 0.000 0.000 0.350 100 R C -0.714 175.600 176.300 0.023 0.000 1.146 100 R CA -0.396 55.727 56.100 0.038 0.000 1.190 100 R CB 0.490 30.735 30.300 -0.092 0.000 1.312 100 R HN 0.239 nan 8.270 nan 0.000 0.635 101 R N 0.528 121.055 120.500 0.044 0.000 2.590 101 R HA 0.246 4.586 4.340 0.000 0.000 0.274 101 R C -2.341 173.986 176.300 0.045 0.000 1.061 101 R CA -1.402 54.723 56.100 0.041 0.000 1.081 101 R CB -0.106 30.225 30.300 0.051 0.000 0.984 101 R HN -0.205 nan 8.270 nan 0.000 0.448 102 P HA -0.108 nan 4.420 nan 0.000 0.263 102 P C -0.237 177.111 177.300 0.080 0.000 1.175 102 P CA 0.281 63.416 63.100 0.058 0.000 0.761 102 P CB 0.659 32.385 31.700 0.043 0.000 0.794 103 E N 1.484 121.750 120.200 0.109 0.000 2.107 103 E HA -0.155 4.195 4.350 0.000 0.000 0.191 103 E C 1.419 178.047 176.600 0.046 0.000 0.982 103 E CA 1.608 58.093 56.400 0.143 0.000 0.809 103 E CB -0.166 29.667 29.700 0.223 0.000 0.756 103 E HN 0.567 nan 8.360 nan 0.000 0.459 104 T N -0.678 113.895 114.554 0.032 0.000 2.720 104 T HA -0.265 4.085 4.350 0.000 0.000 0.268 104 T C 1.828 176.521 174.700 -0.011 0.000 1.037 104 T CA 1.619 63.713 62.100 -0.010 0.000 1.144 104 T CB -0.368 68.510 68.868 0.016 0.000 0.864 104 T HN 0.286 nan 8.240 nan 0.000 0.444 105 E N 1.729 121.942 120.200 0.022 0.000 2.028 105 E HA 0.002 4.352 4.350 0.000 0.000 0.190 105 E C 2.507 179.132 176.600 0.041 0.000 0.984 105 E CA 0.868 57.285 56.400 0.028 0.000 0.800 105 E CB -0.530 29.191 29.700 0.036 0.000 0.758 105 E HN 0.548 nan 8.360 nan 0.000 0.448 106 A N 0.680 123.548 122.820 0.080 0.000 1.883 106 A HA -0.153 4.167 4.320 0.000 0.000 0.217 106 A C 2.442 180.085 177.584 0.098 0.000 1.186 106 A CA 1.725 53.847 52.037 0.141 0.000 0.624 106 A CB -0.830 18.324 19.000 0.256 0.000 0.822 106 A HN 0.245 nan 8.150 nan 0.000 0.444 107 V N -0.164 119.752 119.914 0.003 0.000 2.358 107 V HA -0.198 3.922 4.120 0.000 0.000 0.246 107 V C 2.737 178.769 176.094 -0.104 0.000 1.047 107 V CA 2.218 64.416 62.300 -0.170 0.000 1.035 107 V CB -0.824 30.700 31.823 -0.499 0.000 0.658 107 V HN 0.546 nan 8.190 nan 0.000 0.452 108 S N -0.355 115.306 115.700 -0.066 0.000 2.382 108 S HA -0.170 4.300 4.470 0.000 0.000 0.228 108 S C 1.913 176.507 174.600 -0.010 0.000 1.027 108 S CA 1.740 59.919 58.200 -0.035 0.000 0.991 108 S CB -0.328 62.861 63.200 -0.019 0.000 0.823 108 S HN 0.498 nan 8.310 nan 0.000 0.469 109 M N 0.411 120.016 119.600 0.007 0.000 2.319 109 M HA 0.069 4.549 4.480 0.000 0.000 0.265 109 M C 1.583 177.896 176.300 0.023 0.000 1.068 109 M CA 1.042 56.356 55.300 0.022 0.000 1.118 109 M CB -0.298 32.326 32.600 0.040 0.000 1.395 109 M HN 0.241 nan 8.290 nan 0.000 0.435 110 L N -0.572 120.662 121.223 0.018 0.000 2.341 110 L HA -0.075 4.265 4.340 0.000 0.000 0.214 110 L C 2.229 179.103 176.870 0.007 0.000 1.115 110 L CA 0.218 55.070 54.840 0.019 0.000 0.820 110 L CB -0.337 41.726 42.059 0.007 0.000 0.944 110 L HN 0.331 nan 8.230 nan 0.000 0.452 111 L N -0.144 121.075 121.223 -0.006 0.000 1.994 111 L HA -0.194 4.146 4.340 0.000 0.000 0.208 111 L C 2.630 179.504 176.870 0.007 0.000 1.071 111 L CA 1.456 56.293 54.840 -0.005 0.000 0.745 111 L CB -0.222 41.830 42.059 -0.012 0.000 0.892 111 L HN 0.322 nan 8.230 nan 0.000 0.431 112 E N -0.270 119.935 120.200 0.008 0.000 2.208 112 E HA -0.177 4.173 4.350 0.000 0.000 0.193 112 E C 2.067 178.675 176.600 0.013 0.000 0.988 112 E CA 0.710 57.116 56.400 0.010 0.000 0.828 112 E CB -0.103 29.602 29.700 0.009 0.000 0.763 112 E HN 0.615 nan 8.360 nan 0.000 0.478 113 Q N 0.030 119.839 119.800 0.016 0.000 2.224 113 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 113 Q C 1.854 177.865 176.000 0.019 0.000 0.970 113 Q CA 1.346 57.160 55.803 0.018 0.000 0.865 113 Q CB -0.006 28.746 28.738 0.024 0.000 0.922 113 Q HN 0.174 nan 8.270 nan 0.000 0.445 114 A N 0.960 123.793 122.820 0.022 0.000 2.095 114 A HA 0.018 4.339 4.320 0.000 0.000 0.212 114 A C 1.046 178.649 177.584 0.032 0.000 1.162 114 A CA -0.327 51.729 52.037 0.031 0.000 0.753 114 A CB -0.017 19.006 19.000 0.039 0.000 0.840 114 A HN 0.112 nan 8.150 nan 0.000 0.468 115 R N 0.529 121.044 120.500 0.025 0.000 2.502 115 R HA 0.160 4.501 4.340 0.000 0.000 0.292 115 R C -1.183 175.133 176.300 0.025 0.000 0.998 115 R CA -0.176 55.939 56.100 0.026 0.000 1.056 115 R CB -0.035 30.276 30.300 0.018 0.000 0.939 115 R HN 0.184 nan 8.270 nan 0.000 0.411 116 L N 8.373 129.618 121.223 0.035 0.000 2.313 116 L HA 0.276 4.616 4.340 0.000 0.000 0.282 116 L C -1.861 175.023 176.870 0.024 0.000 1.092 116 L CA -1.667 53.191 54.840 0.030 0.000 0.831 116 L CB 0.998 43.087 42.059 0.050 0.000 1.159 116 L HN 0.622 nan 8.230 nan 0.000 0.442 117 P HA 0.018 nan 4.420 nan 0.000 0.263 117 P C 0.786 178.095 177.300 0.015 0.000 1.175 117 P CA 0.564 63.671 63.100 0.012 0.000 0.761 117 P CB 0.463 32.167 31.700 0.007 0.000 0.794 118 Q N 6.186 125.993 119.800 0.012 0.000 2.094 118 Q HA -0.263 4.077 4.340 0.000 0.000 0.217 118 Q C -0.498 175.511 176.000 0.015 0.000 1.046 118 Q CA 3.119 58.928 55.803 0.010 0.000 0.911 118 Q CB -3.402 nan 28.738 nan 0.000 1.038 118 Q HN 0.553 nan 8.270 nan 0.000 0.422 119 P HA -0.109 nan 4.420 nan 0.000 0.214 119 P C 1.628 178.945 177.300 0.027 0.000 1.163 119 P CA 1.625 64.736 63.100 0.018 0.000 0.883 119 P CB -0.483 31.225 31.700 0.014 0.000 0.788 120 V N 0.681 120.609 119.914 0.024 0.000 2.392 120 V HA -0.269 3.851 4.120 0.000 0.000 0.249 120 V C 2.813 178.934 176.094 0.045 0.000 1.059 120 V CA 2.249 64.566 62.300 0.027 0.000 1.051 120 V CB -1.707 30.122 31.823 0.010 0.000 0.658 120 V HN 0.122 nan 8.190 nan 0.000 0.455 121 A N 0.681 123.530 122.820 0.049 0.000 1.908 121 A HA -0.234 4.086 4.320 0.000 0.000 0.218 121 A C 2.419 180.066 177.584 0.104 0.000 1.181 121 A CA 2.282 54.366 52.037 0.078 0.000 0.627 121 A CB -0.529 18.507 19.000 0.059 0.000 0.818 121 A HN 0.737 nan 8.150 nan 0.000 0.445 122 E N -1.144 119.101 120.200 0.075 0.000 2.112 122 E HA -0.138 4.212 4.350 0.000 0.000 0.190 122 E C 1.904 178.574 176.600 0.118 0.000 0.979 122 E CA 0.983 57.437 56.400 0.090 0.000 0.814 122 E CB -0.863 28.859 29.700 0.037 0.000 0.762 122 E HN 0.721 nan 8.360 nan 0.000 0.460 123 Q N 0.348 120.199 119.800 0.085 0.000 2.124 123 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 123 Q C 2.521 178.574 176.000 0.089 0.000 0.977 123 Q CA 1.865 57.718 55.803 0.083 0.000 0.850 123 Q CB -0.691 28.094 28.738 0.077 0.000 0.901 123 Q HN 0.638 nan 8.270 nan 0.000 0.429 124 A N 0.221 123.094 122.820 0.088 0.000 1.898 124 A HA -0.223 4.097 4.320 0.000 0.000 0.216 124 A C 1.925 179.564 177.584 0.091 0.000 1.181 124 A CA 1.833 53.900 52.037 0.050 0.000 0.620 124 A CB -0.798 18.203 19.000 0.002 0.000 0.819 124 A HN 0.485 nan 8.150 nan 0.000 0.442 125 H N -0.039 119.085 119.070 0.090 0.000 2.319 125 H HA -0.126 4.430 4.556 0.000 0.000 0.299 125 H C 2.068 177.460 175.328 0.107 0.000 1.092 125 H CA 2.301 58.423 56.048 0.123 0.000 1.302 125 H CB -0.106 29.706 29.762 0.085 0.000 1.373 125 H HN 0.451 nan 8.280 nan 0.000 0.497 126 K N -0.385 120.051 120.400 0.061 0.000 2.026 126 K HA -0.143 4.177 4.320 0.000 0.000 0.208 126 K C 2.188 178.784 176.600 -0.006 0.000 1.048 126 K CA 1.452 57.743 56.287 0.007 0.000 0.929 126 K CB -0.261 32.269 32.500 0.051 0.000 0.713 126 K HN 0.308 nan 8.250 nan 0.000 0.439 127 L N 0.978 122.191 121.223 -0.016 0.000 2.056 127 L HA -0.066 4.275 4.340 0.000 0.000 0.207 127 L C 2.178 178.993 176.870 -0.091 0.000 1.078 127 L CA 2.059 56.858 54.840 -0.068 0.000 0.749 127 L CB -0.766 41.226 42.059 -0.112 0.000 0.901 127 L HN 0.223 nan 8.230 nan 0.000 0.433 128 A N -1.263 121.507 122.820 -0.083 0.000 1.883 128 A HA -0.308 4.012 4.320 0.000 0.000 0.217 128 A C 2.337 179.889 177.584 -0.054 0.000 1.186 128 A CA 1.928 53.917 52.037 -0.081 0.000 0.624 128 A CB -1.310 17.684 19.000 -0.011 0.000 0.822 128 A HN 0.641 nan 8.150 nan 0.000 0.444 129 Y N 0.463 120.640 120.300 -0.206 0.000 2.128 129 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 129 Y C 2.623 178.456 175.900 -0.112 0.000 1.154 129 Y CA 2.488 60.475 58.100 -0.189 0.000 1.149 129 Y CB -0.295 37.993 38.460 -0.286 0.000 0.976 129 Y HN 0.443 nan 8.280 nan 0.000 0.505 130 Q N -0.172 119.672 119.800 0.073 0.000 2.046 130 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 130 Q C 2.334 178.284 176.000 -0.084 0.000 0.975 130 Q CA 1.896 57.708 55.803 0.015 0.000 0.836 130 Q CB -0.241 28.505 28.738 0.014 0.000 0.896 130 Q HN 0.514 nan 8.270 nan 0.000 0.428 131 L N 0.100 121.258 121.223 -0.109 0.000 2.046 131 L HA -0.215 4.125 4.340 0.000 0.000 0.208 131 L C 2.501 179.305 176.870 -0.110 0.000 1.077 131 L CA 1.133 55.893 54.840 -0.134 0.000 0.747 131 L CB -0.585 41.360 42.059 -0.190 0.000 0.896 131 L HN 0.229 nan 8.230 nan 0.000 0.432 132 A N -0.324 122.435 122.820 -0.100 0.000 1.873 132 A HA -0.258 4.062 4.320 0.000 0.000 0.215 132 A C 1.980 179.463 177.584 -0.169 0.000 1.186 132 A CA 1.875 53.872 52.037 -0.067 0.000 0.616 132 A CB -0.656 18.320 19.000 -0.040 0.000 0.823 132 A HN 0.402 nan 8.150 nan 0.000 0.442 133 D N -0.259 119.973 120.400 -0.279 0.000 2.106 133 D HA -0.180 4.460 4.640 0.000 0.000 0.191 133 D C 1.914 178.125 176.300 -0.149 0.000 0.997 133 D CA 1.766 55.600 54.000 -0.277 0.000 0.834 133 D CB -0.161 40.435 40.800 -0.341 0.000 0.956 133 D HN 0.449 nan 8.370 nan 0.000 0.448 134 K N -0.726 119.606 120.400 -0.113 0.000 2.147 134 K HA -0.123 4.197 4.320 0.000 0.000 0.205 134 K C 2.005 178.562 176.600 -0.072 0.000 1.049 134 K CA 0.391 56.631 56.287 -0.077 0.000 0.936 134 K CB -0.111 32.349 32.500 -0.066 0.000 0.722 134 K HN 0.145 nan 8.250 nan 0.000 0.446 135 L N 1.225 122.402 121.223 -0.077 0.000 2.056 135 L HA -0.116 4.224 4.340 0.000 0.000 0.207 135 L C 2.297 179.124 176.870 -0.072 0.000 1.078 135 L CA 1.570 56.372 54.840 -0.062 0.000 0.749 135 L CB -0.456 41.578 42.059 -0.041 0.000 0.901 135 L HN 0.061 nan 8.230 nan 0.000 0.433 136 R N -0.328 120.115 120.500 -0.095 0.000 2.061 136 R HA -0.087 4.253 4.340 0.000 0.000 0.230 136 R C 1.296 177.549 176.300 -0.078 0.000 1.140 136 R CA 1.379 57.419 56.100 -0.100 0.000 0.940 136 R CB -0.499 29.724 30.300 -0.128 0.000 0.839 136 R HN 0.525 nan 8.270 nan 0.000 0.429 137 N N 0.341 118.995 118.700 -0.076 0.000 2.843 137 N HA 0.103 4.843 4.740 0.000 0.000 0.284 137 N C 1.095 176.577 175.510 -0.045 0.000 1.274 137 N CA 0.591 53.607 53.050 -0.057 0.000 1.045 137 N CB -0.165 38.289 38.487 -0.055 0.000 1.370 137 N HN 0.529 nan 8.380 nan 0.000 0.525 138 Q N -0.040 119.733 119.800 -0.044 0.000 1.993 138 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 138 Q C 2.104 178.088 176.000 -0.027 0.000 0.984 138 Q CA 1.992 57.774 55.803 -0.035 0.000 0.837 138 Q CB -1.034 27.683 28.738 -0.034 0.000 0.902 138 Q HN 0.956 nan 8.270 nan 0.000 0.423 139 K N 0.242 120.626 120.400 -0.027 0.000 2.969 139 K HA 0.526 4.846 4.320 0.000 0.000 0.222 139 K C 0.627 177.214 176.600 -0.021 0.000 1.172 139 K CA 1.031 57.306 56.287 -0.021 0.000 1.192 139 K CB -1.688 30.800 32.500 -0.020 0.000 1.111 139 K HN 1.845 nan 8.250 nan 0.000 0.457 140 N N -0.875 117.811 118.700 -0.023 0.000 2.735 140 N HA -0.140 4.601 4.740 0.000 0.000 0.248 140 N C 1.264 176.759 175.510 -0.025 0.000 1.083 140 N CA 1.559 54.596 53.050 -0.022 0.000 0.703 140 N CB -2.166 36.312 38.487 -0.016 0.000 1.005 140 N HN 1.607 nan 8.380 nan 0.000 0.550 141 A N -2.142 120.659 122.820 -0.031 0.000 2.239 141 A HA 0.532 4.852 4.320 0.000 0.000 0.209 141 A C 2.520 180.083 177.584 -0.036 0.000 1.171 141 A CA 2.432 54.449 52.037 -0.034 0.000 0.768 141 A CB -0.686 18.290 19.000 -0.040 0.000 0.790 141 A HN 1.942 nan 8.150 nan 0.000 0.478 142 S N -0.448 115.231 115.700 -0.035 0.000 2.438 142 S HA 0.317 4.787 4.470 0.000 0.000 0.220 142 S C 2.050 176.637 174.600 -0.022 0.000 1.045 142 S CA 0.966 59.146 58.200 -0.033 0.000 0.940 142 S CB -0.887 62.291 63.200 -0.037 0.000 0.863 142 S HN 0.634 nan 8.310 nan 0.000 0.539 143 G N 0.961 109.750 108.800 -0.018 0.000 2.479 143 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 143 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 143 G C 1.693 176.585 174.900 -0.013 0.000 1.115 143 G CA 0.780 45.873 45.100 -0.012 0.000 0.757 143 G HN 0.542 nan 8.290 nan 0.000 0.560 144 R N 0.225 120.716 120.500 -0.015 0.000 2.093 144 R HA 0.225 4.565 4.340 0.000 0.000 0.224 144 R C 3.028 179.319 176.300 -0.015 0.000 1.101 144 R CA 0.828 56.919 56.100 -0.015 0.000 0.979 144 R CB -0.314 29.976 30.300 -0.016 0.000 0.877 144 R HN 0.276 nan 8.270 nan 0.000 0.441 145 A N 1.433 124.242 122.820 -0.018 0.000 1.948 145 A HA -0.083 4.237 4.320 0.000 0.000 0.220 145 A C 1.491 179.066 177.584 -0.015 0.000 1.177 145 A CA 1.616 53.642 52.037 -0.019 0.000 0.636 145 A CB -1.097 nan 19.000 nan 0.000 0.815 145 A HN 0.416 nan 8.150 nan 0.000 0.449 163 V N 2.522 122.432 119.914 -0.007 0.000 2.392 163 V HA -0.063 4.058 4.120 0.000 0.000 0.249 163 V C 3.258 179.348 176.094 -0.006 0.000 1.059 163 V CA 2.975 65.271 62.300 -0.007 0.000 1.051 163 V CB -0.785 31.033 31.823 -0.008 0.000 0.658 163 V HN 0.619 nan 8.190 nan 0.000 0.455 164 A N -0.315 122.502 122.820 -0.006 0.000 1.877 164 A HA -0.187 4.133 4.320 0.000 0.000 0.216 164 A C 2.148 179.729 177.584 -0.005 0.000 1.186 164 A CA 2.023 54.057 52.037 -0.005 0.000 0.620 164 A CB -0.547 18.450 19.000 -0.005 0.000 0.822 164 A HN 0.455 nan 8.150 nan 0.000 0.443 165 L N -0.954 120.266 121.223 -0.005 0.000 2.141 165 L HA -0.104 4.236 4.340 0.000 0.000 0.209 165 L C 2.307 179.174 176.870 -0.005 0.000 1.094 165 L CA 1.689 56.526 54.840 -0.005 0.000 0.763 165 L CB -0.401 41.655 42.059 -0.005 0.000 0.908 165 L HN 0.282 nan 8.230 nan 0.000 0.437 166 M N -1.700 117.897 119.600 -0.005 0.000 2.175 166 M HA -0.197 4.283 4.480 0.000 0.000 0.264 166 M C 2.432 178.729 176.300 -0.005 0.000 1.063 166 M CA 1.300 56.597 55.300 -0.006 0.000 1.119 166 M CB -1.672 30.924 32.600 -0.006 0.000 1.377 166 M HN 0.363 nan 8.290 nan 0.000 0.415 167 C N 0.211 119.508 119.300 -0.005 0.000 2.425 167 C HA -0.107 4.354 4.460 0.000 0.000 0.277 167 C C 2.839 177.827 174.990 -0.004 0.000 1.280 167 C CA 0.425 59.440 59.018 -0.005 0.000 1.744 167 C CB -1.184 26.553 27.740 -0.005 0.000 1.989 167 C HN 0.530 nan 8.230 nan 0.000 0.491 168 L N 1.521 122.741 121.223 -0.004 0.000 2.072 168 L HA -0.063 4.277 4.340 0.000 0.000 0.205 168 L C 2.687 179.555 176.870 -0.004 0.000 1.079 168 L CA 2.213 57.051 54.840 -0.004 0.000 0.752 168 L CB -1.025 41.032 42.059 -0.004 0.000 0.906 168 L HN 0.315 nan 8.230 nan 0.000 0.436 169 A N -0.375 122.442 122.820 -0.004 0.000 1.972 169 A HA -0.265 4.055 4.320 0.000 0.000 0.219 169 A C 2.188 179.770 177.584 -0.004 0.000 1.169 169 A CA 1.726 53.760 52.037 -0.004 0.000 0.635 169 A CB -0.545 18.452 19.000 -0.004 0.000 0.810 169 A HN 0.619 nan 8.150 nan 0.000 0.446 170 E N -0.182 120.016 120.200 -0.004 0.000 2.072 170 E HA -0.116 4.234 4.350 0.000 0.000 0.191 170 E C 2.187 178.785 176.600 -0.004 0.000 0.985 170 E CA 0.932 57.330 56.400 -0.004 0.000 0.801 170 E CB -0.217 29.480 29.700 -0.005 0.000 0.750 170 E HN 0.549 nan 8.360 nan 0.000 0.452 171 A N 0.912 123.730 122.820 -0.004 0.000 1.933 171 A HA -0.135 4.185 4.320 0.000 0.000 0.218 171 A C 2.170 179.752 177.584 -0.003 0.000 1.175 171 A CA 0.987 53.022 52.037 -0.003 0.000 0.628 171 A CB -0.554 18.444 19.000 -0.003 0.000 0.814 171 A HN 0.272 nan 8.150 nan 0.000 0.444 172 L N -0.815 120.407 121.223 -0.003 0.000 2.093 172 L HA -0.092 4.248 4.340 0.000 0.000 0.208 172 L C 2.214 179.083 176.870 -0.003 0.000 1.085 172 L CA 0.765 55.604 54.840 -0.003 0.000 0.755 172 L CB -0.390 41.667 42.059 -0.003 0.000 0.904 172 L HN 0.333 nan 8.230 nan 0.000 0.435 173 L N -0.451 120.770 121.223 -0.003 0.000 2.551 173 L HA -0.083 4.257 4.340 0.000 0.000 0.228 173 L C 2.181 179.049 176.870 -0.003 0.000 1.153 173 L CA 0.607 55.445 54.840 -0.003 0.000 0.851 173 L CB -0.330 41.727 42.059 -0.003 0.000 0.959 173 L HN 0.232 nan 8.230 nan 0.000 0.451 174 R N -0.108 120.391 120.500 -0.003 0.000 2.317 174 R HA 0.199 4.539 4.340 0.000 0.000 0.208 174 R C 0.334 176.633 176.300 -0.002 0.000 0.914 174 R CA 0.034 56.133 56.100 -0.002 0.000 1.060 174 R CB 0.030 30.328 30.300 -0.003 0.000 1.015 174 R HN 0.261 nan 8.270 nan 0.000 0.498 175 I N 4.212 124.781 120.570 -0.002 0.000 2.421 175 I HA 0.033 4.203 4.170 0.000 0.000 0.291 175 I C -1.136 174.980 176.117 -0.002 0.000 1.089 175 I CA -1.694 59.605 61.300 -0.002 0.000 1.354 175 I CB 1.140 39.139 38.000 -0.002 0.000 1.413 175 I HN -0.125 nan 8.210 nan 0.000 0.513 176 P HA -0.054 nan 4.420 nan 0.000 0.221 176 P C -0.142 177.158 177.300 -0.001 0.000 1.150 176 P CA 1.140 64.240 63.100 -0.001 0.000 0.800 176 P CB 0.235 31.934 31.700 -0.001 0.000 0.787 177 D N -0.054 120.345 120.400 -0.001 0.000 2.217 177 D HA 0.089 4.729 4.640 0.000 0.000 0.243 177 D C 0.945 177.244 176.300 -0.001 0.000 1.054 177 D CA -0.428 53.572 54.000 -0.001 0.000 0.838 177 D CB 2.366 43.166 40.800 -0.001 0.000 1.162 177 D HN -0.056 nan 8.370 nan 0.000 0.472 178 K N 2.001 122.400 120.400 -0.001 0.000 2.147 178 K HA -0.139 4.181 4.320 0.000 0.000 0.205 178 K C 1.625 178.224 176.600 -0.001 0.000 1.049 178 K CA 1.175 57.461 56.287 -0.001 0.000 0.936 178 K CB 0.148 32.648 32.500 -0.001 0.000 0.722 178 K HN 0.421 nan 8.250 nan 0.000 0.446 179 A N 0.730 123.550 122.820 -0.001 0.000 1.845 179 A HA -0.161 4.159 4.320 0.000 0.000 0.215 179 A C 2.188 179.771 177.584 -0.001 0.000 1.195 179 A CA 2.339 54.375 52.037 -0.001 0.000 0.616 179 A CB -1.324 17.675 19.000 -0.001 0.000 0.832 179 A HN 0.463 nan 8.150 nan 0.000 0.443 180 T N -0.451 114.102 114.554 -0.001 0.000 2.685 180 T HA -0.243 4.107 4.350 0.000 0.000 0.268 180 T C 2.024 176.723 174.700 -0.001 0.000 1.034 180 T CA 1.738 63.837 62.100 -0.001 0.000 1.149 180 T CB -0.321 68.546 68.868 -0.001 0.000 0.860 180 T HN 0.545 nan 8.240 nan 0.000 0.449 181 R N 0.889 121.388 120.500 -0.001 0.000 2.073 181 R HA -0.139 4.201 4.340 0.000 0.000 0.234 181 R C 2.002 178.301 176.300 -0.002 0.000 1.134 181 R CA 1.860 57.959 56.100 -0.002 0.000 0.952 181 R CB -0.278 30.021 30.300 -0.002 0.000 0.850 181 R HN 0.326 nan 8.270 nan 0.000 0.433 182 D N 0.323 120.722 120.400 -0.001 0.000 2.097 182 D HA -0.150 4.490 4.640 0.000 0.000 0.195 182 D C 1.738 178.037 176.300 -0.001 0.000 0.989 182 D CA 1.619 55.618 54.000 -0.001 0.000 0.827 182 D CB -0.343 40.456 40.800 -0.001 0.000 0.966 182 D HN 0.392 nan 8.370 nan 0.000 0.456 183 A N 0.461 123.280 122.820 -0.001 0.000 1.972 183 A HA -0.041 4.279 4.320 0.000 0.000 0.219 183 A C 1.444 179.028 177.584 -0.001 0.000 1.169 183 A CA 0.471 52.507 52.037 -0.001 0.000 0.635 183 A CB -0.459 18.541 19.000 -0.001 0.000 0.810 183 A HN 0.253 nan 8.150 nan 0.000 0.446 245 R N 1.970 122.477 120.500 0.011 0.000 2.075 245 R HA -0.027 4.314 4.340 0.000 0.000 0.232 245 R C 2.250 178.554 176.300 0.008 0.000 1.126 245 R CA 2.748 58.856 56.100 0.012 0.000 0.963 245 R CB -1.501 28.806 30.300 0.013 0.000 0.858 245 R HN 0.540 nan 8.270 nan 0.000 0.435 246 K N -0.001 120.401 120.400 0.003 0.000 2.076 246 K HA 0.145 4.465 4.320 0.000 0.000 0.204 246 K C 2.722 179.320 176.600 -0.004 0.000 1.051 246 K CA 1.295 57.578 56.287 -0.005 0.000 0.949 246 K CB -1.343 31.153 32.500 -0.007 0.000 0.726 246 K HN 0.607 nan 8.250 nan 0.000 0.443 247 G N 0.381 109.182 108.800 0.002 0.000 2.432 247 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 247 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 247 G C 1.764 176.670 174.900 0.010 0.000 1.135 247 G CA 1.057 46.160 45.100 0.004 0.000 0.767 247 G HN 0.313 nan 8.290 nan 0.000 0.550 248 V N 0.870 120.792 119.914 0.013 0.000 2.323 248 V HA -0.136 3.984 4.120 0.000 0.000 0.244 248 V C 2.454 178.562 176.094 0.024 0.000 1.041 248 V CA 2.270 64.583 62.300 0.022 0.000 1.025 248 V CB -0.321 31.517 31.823 0.025 0.000 0.656 248 V HN 0.428 nan 8.190 nan 0.000 0.451 249 D N -0.653 119.756 120.400 0.014 0.000 2.104 249 D HA -0.253 4.387 4.640 0.000 0.000 0.194 249 D C 2.029 178.327 176.300 -0.003 0.000 0.994 249 D CA 1.742 55.745 54.000 0.006 0.000 0.830 249 D CB -0.088 40.700 40.800 -0.020 0.000 0.959 249 D HN 0.288 nan 8.370 nan 0.000 0.452 250 M N -0.024 119.570 119.600 -0.010 0.000 2.200 250 M HA 0.102 4.582 4.480 0.000 0.000 0.265 250 M C 1.845 178.153 176.300 0.013 0.000 1.066 250 M CA 1.446 56.740 55.300 -0.009 0.000 1.127 250 M CB -0.331 32.262 32.600 -0.013 0.000 1.379 250 M HN 0.079 nan 8.290 nan 0.000 0.420 251 A N 0.102 122.935 122.820 0.021 0.000 1.902 251 A HA -0.193 4.127 4.320 0.000 0.000 0.217 251 A C 2.342 179.958 177.584 0.052 0.000 1.181 251 A CA 1.960 54.017 52.037 0.032 0.000 0.623 251 A CB -0.902 18.116 19.000 0.031 0.000 0.818 251 A HN 0.673 nan 8.150 nan 0.000 0.443 252 M N 0.361 119.997 119.600 0.059 0.000 2.117 252 M HA -0.197 4.283 4.480 0.000 0.000 0.262 252 M C 2.307 178.671 176.300 0.106 0.000 1.065 252 M CA 2.324 57.677 55.300 0.087 0.000 1.114 252 M CB -0.310 32.342 32.600 0.087 0.000 1.361 252 M HN 0.602 nan 8.290 nan 0.000 0.408 253 R N -0.301 120.249 120.500 0.083 0.000 2.193 253 R HA -0.044 4.297 4.340 0.000 0.000 0.213 253 R C 1.838 178.185 176.300 0.077 0.000 1.055 253 R CA 0.628 56.786 56.100 0.096 0.000 0.995 253 R CB -0.593 29.761 30.300 0.089 0.000 0.893 253 R HN 0.272 nan 8.270 nan 0.000 0.459 254 L N 1.272 122.528 121.223 0.055 0.000 2.027 254 L HA 0.060 4.400 4.340 0.000 0.000 0.206 254 L C 2.331 179.225 176.870 0.040 0.000 1.074 254 L CA 1.765 56.627 54.840 0.037 0.000 0.745 254 L CB -0.712 41.361 42.059 0.024 0.000 0.898 254 L HN 0.285 nan 8.230 nan 0.000 0.433 255 M N -1.659 117.983 119.600 0.070 0.000 2.394 255 M HA -0.036 4.444 4.480 0.000 0.000 0.264 255 M C 1.900 178.293 176.300 0.156 0.000 1.073 255 M CA 1.236 56.592 55.300 0.094 0.000 1.111 255 M CB -0.572 32.109 32.600 0.135 0.000 1.401 255 M HN 0.321 nan 8.290 nan 0.000 0.448 256 G N -0.098 108.822 108.800 0.201 0.000 2.603 256 G HA2 -0.057 3.903 3.960 0.000 0.000 0.214 256 G HA3 -0.057 3.903 3.960 0.000 0.000 0.214 256 G C 1.476 176.510 174.900 0.223 0.000 1.140 256 G CA 0.881 46.184 45.100 0.338 0.000 0.800 256 G HN 0.517 nan 8.290 nan 0.000 0.533 257 E N 1.713 121.965 120.200 0.087 0.000 2.118 257 E HA -0.263 4.087 4.350 0.000 0.000 0.195 257 E C 2.275 178.865 176.600 -0.017 0.000 0.992 257 E CA 1.762 58.194 56.400 0.053 0.000 0.804 257 E CB -0.943 28.773 29.700 0.027 0.000 0.741 257 E HN 0.804 nan 8.360 nan 0.000 0.458 258 Q N -1.440 118.230 119.800 -0.218 0.000 2.291 258 Q HA -0.000 4.340 4.340 0.000 0.000 0.206 258 Q C 1.729 177.430 176.000 -0.499 0.000 0.976 258 Q CA 1.544 57.089 55.803 -0.430 0.000 0.875 258 Q CB -0.440 27.902 28.738 -0.661 0.000 0.927 258 Q HN 0.635 nan 8.270 nan 0.000 0.450 259 F N 0.489 120.472 119.950 0.055 0.000 2.749 259 F HA 0.243 4.770 4.527 0.000 0.000 0.300 259 F C 0.238 176.208 175.800 0.283 0.000 1.103 259 F CA -0.620 57.467 58.000 0.145 0.000 1.342 259 F CB 1.056 40.221 39.000 0.275 0.000 1.098 259 F HN -0.168 nan 8.300 nan 0.000 0.586 260 V N 0.956 121.102 119.914 0.387 0.000 2.370 260 V HA 0.083 4.203 4.120 0.000 0.000 0.283 260 V C 1.144 177.392 176.094 0.256 0.000 1.023 260 V CA -0.114 62.353 62.300 0.277 0.000 0.857 260 V CB 1.386 33.310 31.823 0.168 0.000 0.985 260 V HN 0.336 nan 8.190 nan 0.000 0.443 261 T N 0.977 115.597 114.554 0.110 0.000 3.067 261 T HA 0.330 4.681 4.350 0.000 0.000 0.261 261 T C 0.710 175.387 174.700 -0.038 0.000 1.110 261 T CA 0.643 62.677 62.100 -0.110 0.000 1.113 261 T CB 0.177 68.911 68.868 -0.224 0.000 0.917 261 T HN 1.126 nan 8.240 nan 0.000 0.499 262 G N -0.327 108.474 108.800 0.003 0.000 2.411 262 G HA2 0.396 4.356 3.960 0.000 0.000 0.295 262 G HA3 0.396 4.356 3.960 0.000 0.000 0.295 262 G C -0.227 174.669 174.900 -0.007 0.000 1.542 262 G CA -0.532 44.560 45.100 -0.013 0.000 0.814 262 G HN -0.042 nan 8.290 nan 0.000 0.557 263 E N -0.639 119.554 120.200 -0.012 0.000 2.158 263 E HA 0.008 4.358 4.350 0.000 0.000 0.191 263 E C 1.360 177.943 176.600 -0.029 0.000 0.982 263 E CA 1.621 58.013 56.400 -0.014 0.000 0.823 263 E CB 0.209 29.900 29.700 -0.014 0.000 0.766 263 E HN 0.677 nan 8.360 nan 0.000 0.468 264 T N -2.066 112.462 114.554 -0.044 0.000 2.916 264 T HA 0.351 4.701 4.350 0.000 0.000 0.292 264 T C 0.831 175.475 174.700 -0.094 0.000 1.055 264 T CA -0.821 61.245 62.100 -0.058 0.000 1.009 264 T CB 1.839 70.673 68.868 -0.056 0.000 1.118 264 T HN -0.137 nan 8.240 nan 0.000 0.497 265 I N 1.921 122.423 120.570 -0.112 0.000 2.286 265 I HA 0.071 4.241 4.170 0.000 0.000 0.248 265 I C 2.534 178.512 176.117 -0.232 0.000 1.115 265 I CA 1.946 63.128 61.300 -0.197 0.000 1.392 265 I CB -0.942 36.945 38.000 -0.189 0.000 1.065 265 I HN 0.898 nan 8.210 nan 0.000 0.418 266 A N -0.114 122.611 122.820 -0.159 0.000 1.902 266 A HA -0.290 4.030 4.320 0.000 0.000 0.217 266 A C 2.396 179.898 177.584 -0.137 0.000 1.181 266 A CA 1.976 53.926 52.037 -0.144 0.000 0.623 266 A CB -0.905 18.036 19.000 -0.098 0.000 0.818 266 A HN 0.637 nan 8.150 nan 0.000 0.443 267 E N -0.058 120.074 120.200 -0.113 0.000 2.110 267 E HA -0.095 4.255 4.350 0.000 0.000 0.193 267 E C 2.039 178.565 176.600 -0.122 0.000 0.988 267 E CA 1.028 57.370 56.400 -0.096 0.000 0.804 267 E CB -0.273 29.387 29.700 -0.067 0.000 0.745 267 E HN 0.517 nan 8.360 nan 0.000 0.458 268 A N 1.082 123.806 122.820 -0.160 0.000 1.898 268 A HA -0.113 4.207 4.320 0.000 0.000 0.216 268 A C 2.194 179.629 177.584 -0.248 0.000 1.181 268 A CA 1.107 53.037 52.037 -0.178 0.000 0.620 268 A CB -0.577 18.314 19.000 -0.181 0.000 0.819 268 A HN 0.321 nan 8.150 nan 0.000 0.442 269 L N -0.843 120.177 121.223 -0.338 0.000 2.156 269 L HA -0.113 4.228 4.340 0.000 0.000 0.208 269 L C 2.985 179.749 176.870 -0.177 0.000 1.095 269 L CA 0.849 55.502 54.840 -0.311 0.000 0.770 269 L CB -0.412 41.453 42.059 -0.323 0.000 0.914 269 L HN 0.414 nan 8.230 nan 0.000 0.439 270 A N -0.184 122.551 122.820 -0.143 0.000 2.015 270 A HA -0.179 4.141 4.320 0.000 0.000 0.219 270 A C 1.804 179.340 177.584 -0.080 0.000 1.163 270 A CA 1.503 53.485 52.037 -0.092 0.000 0.646 270 A CB -0.632 18.323 19.000 -0.075 0.000 0.806 270 A HN 0.535 nan 8.150 nan 0.000 0.448 271 N N -0.588 118.049 118.700 -0.104 0.000 2.314 271 N HA 0.241 4.981 4.740 0.000 0.000 0.200 271 N C 1.255 176.693 175.510 -0.120 0.000 1.135 271 N CA 0.379 53.374 53.050 -0.091 0.000 0.835 271 N CB 0.149 38.576 38.487 -0.100 0.000 0.989 271 N HN 0.503 nan 8.380 nan 0.000 0.478 272 A N 1.049 123.777 122.820 -0.152 0.000 2.044 272 A HA 0.054 4.374 4.320 0.000 0.000 0.213 272 A C 2.451 180.053 177.584 0.030 0.000 1.169 272 A CA 0.584 52.497 52.037 -0.206 0.000 0.724 272 A CB -0.348 18.502 19.000 -0.250 0.000 0.840 272 A HN 0.341 nan 8.150 nan 0.000 0.463 273 R N 0.407 120.922 120.500 0.026 0.000 2.096 273 R HA -0.182 4.158 4.340 0.000 0.000 0.240 273 R C 2.325 178.686 176.300 0.101 0.000 1.139 273 R CA 2.581 58.720 56.100 0.065 0.000 0.952 273 R CB -1.486 28.836 30.300 0.037 0.000 0.854 273 R HN 0.472 nan 8.270 nan 0.000 0.436 274 K N 0.234 120.685 120.400 0.086 0.000 2.009 274 K HA 0.030 4.350 4.320 0.000 0.000 0.210 274 K C 2.425 179.110 176.600 0.142 0.000 1.049 274 K CA 1.841 58.183 56.287 0.092 0.000 0.929 274 K CB -0.662 31.876 32.500 0.064 0.000 0.714 274 K HN 0.594 nan 8.250 nan 0.000 0.440 275 L N 0.076 121.408 121.223 0.182 0.000 2.270 275 L HA 0.086 4.426 4.340 0.000 0.000 0.210 275 L C 2.684 179.784 176.870 0.383 0.000 1.104 275 L CA 1.120 56.109 54.840 0.249 0.000 0.804 275 L CB -0.372 41.677 42.059 -0.018 0.000 0.937 275 L HN 0.366 nan 8.230 nan 0.000 0.450 276 E N 0.587 120.990 120.200 0.339 0.000 2.160 276 E HA -0.242 4.108 4.350 0.000 0.000 0.195 276 E C 2.277 178.994 176.600 0.195 0.000 0.991 276 E CA 1.436 58.006 56.400 0.283 0.000 0.810 276 E CB 0.057 29.911 29.700 0.257 0.000 0.742 276 E HN 0.637 nan 8.360 nan 0.000 0.466 277 E N 1.575 121.878 120.200 0.171 0.000 2.216 277 E HA -0.111 4.240 4.350 0.000 0.000 0.192 277 E C 1.600 178.272 176.600 0.121 0.000 0.988 277 E CA 0.772 57.245 56.400 0.123 0.000 0.834 277 E CB -0.427 nan 29.700 nan 0.000 0.772 277 E HN 0.136 nan 8.360 nan 0.000 0.479 278 K N -1.423 119.080 120.400 0.172 0.000 2.486 278 K HA 0.212 4.532 4.320 0.000 0.000 0.194 278 K C 1.200 177.837 176.600 0.062 0.000 1.033 278 K CA 0.460 56.839 56.287 0.153 0.000 1.004 278 K CB 0.498 33.158 32.500 0.266 0.000 0.798 278 K HN 0.461 nan 8.250 nan 0.000 0.495 279 G N 0.747 109.590 108.800 0.071 0.000 2.192 279 G HA2 -0.209 3.751 3.960 0.000 0.000 0.193 279 G HA3 -0.209 3.751 3.960 0.000 0.000 0.193 279 G C -0.028 174.811 174.900 -0.101 0.000 0.999 279 G CA -0.664 44.415 45.100 -0.035 0.000 0.659 279 G HN 0.118 nan 8.290 nan 0.000 0.503 280 F N 1.134 121.098 119.950 0.023 0.000 2.406 280 F HA 0.728 5.255 4.527 0.000 0.000 0.327 280 F C 1.407 177.180 175.800 -0.043 0.000 1.153 280 F CA 0.017 57.988 58.000 -0.049 0.000 1.218 280 F CB 0.667 39.594 39.000 -0.121 0.000 1.215 280 F HN 0.025 nan 8.300 nan 0.000 0.570 281 R N 0.196 120.744 120.500 0.080 0.000 2.960 281 R HA 0.627 4.967 4.340 0.000 0.000 0.249 281 R C -1.831 174.345 176.300 -0.206 0.000 1.192 281 R CA -1.041 55.086 56.100 0.046 0.000 1.035 281 R CB 1.447 31.784 30.300 0.061 0.000 1.234 281 R HN 0.499 nan 8.270 nan 0.000 0.493 282 Y N -1.108 119.144 120.300 -0.080 0.000 2.524 282 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 282 Y C -0.414 175.265 175.900 -0.368 0.000 1.005 282 Y CA -0.623 57.284 58.100 -0.322 0.000 1.025 282 Y CB 2.753 40.818 38.460 -0.658 0.000 1.275 282 Y HN 0.386 nan 8.280 nan 0.000 0.460 283 S N 2.549 118.080 115.700 -0.282 0.000 2.640 283 S HA 0.532 5.002 4.470 0.000 0.000 0.320 283 S C -1.612 172.690 174.600 -0.496 0.000 1.097 283 S CA -0.469 57.567 58.200 -0.273 0.000 1.092 283 S CB 0.010 63.139 63.200 -0.119 0.000 0.988 283 S HN 0.493 nan 8.310 nan 0.000 0.470 284 Y N 2.730 122.933 120.300 -0.162 0.000 2.304 284 Y HA 0.389 4.939 4.550 0.000 0.000 0.328 284 Y C 0.491 176.206 175.900 -0.307 0.000 1.123 284 Y CA -0.504 57.463 58.100 -0.221 0.000 1.218 284 Y CB 0.955 39.330 38.460 -0.142 0.000 1.207 284 Y HN 0.596 nan 8.280 nan 0.000 0.495 285 D N 3.182 123.446 120.400 -0.226 0.000 2.440 285 D HA 0.245 4.885 4.640 0.000 0.000 0.239 285 D C -0.896 175.405 176.300 0.001 0.000 1.084 285 D CA -0.658 53.246 54.000 -0.160 0.000 0.843 285 D CB 0.734 41.374 40.800 -0.267 0.000 1.097 285 D HN 0.251 nan 8.370 nan 0.000 0.531 286 M N 4.255 123.921 119.600 0.111 0.000 2.522 286 M HA 0.142 4.622 4.480 0.000 0.000 0.333 286 M C -0.092 176.307 176.300 0.165 0.000 1.632 286 M CA -0.076 55.325 55.300 0.168 0.000 1.293 286 M CB -0.465 32.305 32.600 0.284 0.000 1.857 286 M HN 0.451 nan 8.290 nan 0.000 0.456 287 L N 2.963 124.235 121.223 0.081 0.000 2.559 287 L HA 0.317 4.657 4.340 0.000 0.000 0.282 287 L C 0.995 177.919 176.870 0.090 0.000 1.232 287 L CA 0.480 55.357 54.840 0.062 0.000 0.885 287 L CB -0.041 42.033 42.059 0.025 0.000 1.131 287 L HN 0.910 nan 8.230 nan 0.000 0.498 288 G N 2.618 111.436 108.800 0.029 0.000 2.312 288 G HA2 0.326 4.286 3.960 0.000 0.000 0.322 288 G HA3 0.326 4.286 3.960 0.000 0.000 0.322 288 G C -1.461 173.226 174.900 -0.354 0.000 1.645 288 G CA -0.474 44.562 45.100 -0.106 0.000 0.919 288 G HN 0.782 nan 8.290 nan 0.000 0.699 289 E N 0.211 120.271 120.200 -0.233 0.000 2.447 289 E HA 0.669 5.019 4.350 0.000 0.000 0.279 289 E C 0.360 176.959 176.600 -0.001 0.000 1.053 289 E CA -0.672 55.638 56.400 -0.149 0.000 0.840 289 E CB 1.259 30.980 29.700 0.036 0.000 1.409 289 E HN 2.484 nan 8.360 nan 0.000 0.461 290 A N -0.319 122.535 122.820 0.057 0.000 2.519 290 A HA -0.012 4.309 4.320 0.000 0.000 0.297 290 A C 0.587 178.268 177.584 0.162 0.000 1.472 290 A CA 0.761 52.877 52.037 0.132 0.000 0.739 290 A CB -2.291 16.793 19.000 0.139 0.000 1.096 290 A HN 1.449 nan 8.150 nan 0.000 0.414 291 A N -0.041 122.894 122.820 0.192 0.000 2.566 291 A HA 0.422 4.742 4.320 0.000 0.000 0.245 291 A C 1.284 178.950 177.584 0.136 0.000 1.056 291 A CA 0.727 52.907 52.037 0.238 0.000 0.757 291 A CB -0.045 19.109 19.000 0.256 0.000 0.979 291 A HN 1.194 nan 8.150 nan 0.000 0.508 292 L N 2.139 123.422 121.223 0.101 0.000 2.249 292 L HA 0.085 4.425 4.340 0.000 0.000 0.207 292 L C 1.514 178.401 176.870 0.028 0.000 1.090 292 L CA 1.207 56.085 54.840 0.063 0.000 0.802 292 L CB -0.467 41.625 42.059 0.056 0.000 0.947 292 L HN 0.902 nan 8.230 nan 0.000 0.453 293 T N -4.786 109.775 114.554 0.013 0.000 2.926 293 T HA 0.612 4.962 4.350 0.000 0.000 0.289 293 T C 0.934 175.617 174.700 -0.030 0.000 1.054 293 T CA -0.157 61.935 62.100 -0.013 0.000 1.015 293 T CB 2.304 71.162 68.868 -0.017 0.000 1.167 293 T HN -0.029 nan 8.240 nan 0.000 0.526 294 A N 0.835 123.631 122.820 -0.040 0.000 1.908 294 A HA 0.148 4.469 4.320 0.000 0.000 0.218 294 A C 2.580 180.137 177.584 -0.044 0.000 1.181 294 A CA 2.222 54.233 52.037 -0.044 0.000 0.627 294 A CB -1.591 17.388 19.000 -0.035 0.000 0.818 294 A HN 1.348 nan 8.150 nan 0.000 0.445 295 A N -0.269 122.522 122.820 -0.048 0.000 1.933 295 A HA -0.175 4.146 4.320 0.000 0.000 0.218 295 A C 1.778 179.296 177.584 -0.109 0.000 1.175 295 A CA 1.894 53.891 52.037 -0.067 0.000 0.628 295 A CB -0.564 18.400 19.000 -0.060 0.000 0.814 295 A HN 0.470 nan 8.150 nan 0.000 0.444 296 D N 0.077 120.412 120.400 -0.108 0.000 2.117 296 D HA -0.053 4.587 4.640 0.000 0.000 0.197 296 D C 2.236 178.412 176.300 -0.207 0.000 0.987 296 D CA 1.608 55.490 54.000 -0.196 0.000 0.829 296 D CB -0.392 40.362 40.800 -0.077 0.000 0.961 296 D HN 0.421 nan 8.370 nan 0.000 0.460 297 A N 0.595 123.396 122.820 -0.031 0.000 1.897 297 A HA -0.192 4.128 4.320 0.000 0.000 0.215 297 A C 2.151 179.736 177.584 0.001 0.000 1.181 297 A CA 1.800 53.874 52.037 0.061 0.000 0.620 297 A CB -0.621 18.405 19.000 0.044 0.000 0.821 297 A HN 0.187 nan 8.150 nan 0.000 0.443 298 Q N 0.279 120.055 119.800 -0.041 0.000 2.061 298 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 298 Q C 1.969 177.920 176.000 -0.083 0.000 0.984 298 Q CA 2.490 58.267 55.803 -0.044 0.000 0.846 298 Q CB -0.615 28.099 28.738 -0.041 0.000 0.902 298 Q HN 0.515 nan 8.270 nan 0.000 0.421 299 A N -0.674 122.050 122.820 -0.160 0.000 1.933 299 A HA -0.162 4.158 4.320 0.000 0.000 0.218 299 A C 1.819 179.257 177.584 -0.243 0.000 1.175 299 A CA 1.462 53.367 52.037 -0.219 0.000 0.628 299 A CB -0.963 17.853 19.000 -0.308 0.000 0.814 299 A HN 0.572 nan 8.150 nan 0.000 0.444 300 Y N -1.268 118.915 120.300 -0.194 0.000 2.200 300 Y HA -0.171 4.380 4.550 0.000 0.000 0.290 300 Y C 2.440 178.068 175.900 -0.452 0.000 1.137 300 Y CA 1.574 59.442 58.100 -0.387 0.000 1.163 300 Y CB -0.694 37.505 38.460 -0.436 0.000 0.988 300 Y HN 0.378 nan 8.280 nan 0.000 0.518 301 M N -0.357 119.191 119.600 -0.088 0.000 2.108 301 M HA -0.166 4.315 4.480 0.000 0.000 0.261 301 M C 1.892 178.207 176.300 0.025 0.000 1.066 301 M CA 1.585 56.879 55.300 -0.010 0.000 1.107 301 M CB -0.765 31.850 32.600 0.025 0.000 1.356 301 M HN 0.026 nan 8.290 nan 0.000 0.406 302 V N -0.880 119.030 119.914 -0.007 0.000 2.379 302 V HA -0.183 3.937 4.120 0.000 0.000 0.245 302 V C 2.482 178.597 176.094 0.035 0.000 1.044 302 V CA 1.870 64.180 62.300 0.016 0.000 1.036 302 V CB -1.082 30.733 31.823 -0.012 0.000 0.664 302 V HN 0.698 nan 8.190 nan 0.000 0.453 303 S N -1.030 114.673 115.700 0.004 0.000 2.399 303 S HA -0.185 4.285 4.470 0.000 0.000 0.231 303 S C 2.042 176.741 174.600 0.165 0.000 1.022 303 S CA 1.345 59.574 58.200 0.047 0.000 0.983 303 S CB -0.340 62.876 63.200 0.026 0.000 0.803 303 S HN 0.568 nan 8.310 nan 0.000 0.480 304 Y N 1.950 122.280 120.300 0.050 0.000 2.200 304 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 304 Y C 2.664 178.560 175.900 -0.007 0.000 1.137 304 Y CA 0.849 58.962 58.100 0.022 0.000 1.163 304 Y CB -1.202 37.274 38.460 0.028 0.000 0.988 304 Y HN 0.446 nan 8.280 nan 0.000 0.518 305 Q N -0.254 119.646 119.800 0.168 0.000 2.020 305 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 305 Q C 2.335 178.387 176.000 0.086 0.000 0.982 305 Q CA 1.734 57.583 55.803 0.077 0.000 0.838 305 Q CB -0.327 28.474 28.738 0.105 0.000 0.899 305 Q HN 0.516 nan 8.270 nan 0.000 0.423 306 Q N 0.070 119.947 119.800 0.128 0.000 2.096 306 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 306 Q C 2.007 178.036 176.000 0.048 0.000 0.982 306 Q CA 1.431 57.306 55.803 0.119 0.000 0.850 306 Q CB -0.116 28.660 28.738 0.064 0.000 0.901 306 Q HN 0.392 nan 8.270 nan 0.000 0.422 307 A N 0.703 123.539 122.820 0.027 0.000 1.902 307 A HA -0.166 4.154 4.320 0.000 0.000 0.217 307 A C 1.976 179.500 177.584 -0.100 0.000 1.181 307 A CA 1.278 53.294 52.037 -0.035 0.000 0.623 307 A CB -0.619 18.391 19.000 0.017 0.000 0.818 307 A HN 0.458 nan 8.150 nan 0.000 0.443 308 I N -1.170 119.336 120.570 -0.107 0.000 2.226 308 I HA -0.241 3.929 4.170 0.000 0.000 0.245 308 I C 2.464 178.344 176.117 -0.396 0.000 1.100 308 I CA 1.174 62.352 61.300 -0.202 0.000 1.374 308 I CB -0.541 37.358 38.000 -0.168 0.000 1.057 308 I HN 0.402 nan 8.210 nan 0.000 0.413 309 H N 0.668 119.601 119.070 -0.229 0.000 2.319 309 H HA -0.122 4.434 4.556 0.000 0.000 0.299 309 H C 2.355 177.424 175.328 -0.432 0.000 1.092 309 H CA 1.786 57.621 56.048 -0.355 0.000 1.302 309 H CB -0.260 29.464 29.762 -0.064 0.000 1.373 309 H HN 0.371 nan 8.280 nan 0.000 0.497 310 A N 0.735 123.461 122.820 -0.158 0.000 1.898 310 A HA -0.072 4.248 4.320 0.000 0.000 0.216 310 A C 2.679 180.118 177.584 -0.241 0.000 1.181 310 A CA 1.124 53.053 52.037 -0.179 0.000 0.620 310 A CB -0.628 18.277 19.000 -0.159 0.000 0.819 310 A HN 0.274 nan 8.150 nan 0.000 0.442 311 I N -0.359 120.052 120.570 -0.264 0.000 2.286 311 I HA -0.112 4.058 4.170 0.000 0.000 0.245 311 I C 2.675 178.668 176.117 -0.207 0.000 1.104 311 I CA 0.972 62.147 61.300 -0.208 0.000 1.397 311 I CB -0.540 37.394 38.000 -0.110 0.000 1.072 311 I HN 0.363 nan 8.210 nan 0.000 0.417 312 G N 0.952 109.499 108.800 -0.421 0.000 2.442 312 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 312 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 312 G C 1.756 176.481 174.900 -0.291 0.000 1.141 312 G CA 0.687 45.455 45.100 -0.552 0.000 0.763 312 G HN 0.312 nan 8.290 nan 0.000 0.554 313 K N 0.319 120.534 120.400 -0.309 0.000 2.103 313 K HA 0.182 4.502 4.320 0.000 0.000 0.204 313 K C 2.884 179.467 176.600 -0.029 0.000 1.052 313 K CA 0.806 57.060 56.287 -0.055 0.000 0.945 313 K CB -0.095 32.382 32.500 -0.039 0.000 0.722 313 K HN 0.263 nan 8.250 nan 0.000 0.443 314 A N 0.664 123.442 122.820 -0.069 0.000 1.968 314 A HA -0.118 4.202 4.320 0.000 0.000 0.217 314 A C 2.136 179.724 177.584 0.007 0.000 1.169 314 A CA 1.637 53.652 52.037 -0.037 0.000 0.638 314 A CB -0.483 18.474 19.000 -0.071 0.000 0.812 314 A HN 0.246 nan 8.150 nan 0.000 0.446 315 S N 0.072 115.781 115.700 0.015 0.000 2.368 315 S HA -0.242 4.228 4.470 0.000 0.000 0.225 315 S C 1.136 175.777 174.600 0.068 0.000 1.030 315 S CA 1.382 59.617 58.200 0.058 0.000 0.999 315 S CB -0.597 62.646 63.200 0.072 0.000 0.844 315 S HN 0.725 nan 8.310 nan 0.000 0.459 316 N N -0.062 118.684 118.700 0.076 0.000 2.727 316 N HA -0.210 4.530 4.740 0.000 0.000 0.249 316 N C 0.572 176.129 175.510 0.080 0.000 1.048 316 N CA 0.634 53.732 53.050 0.080 0.000 0.714 316 N CB -1.525 36.996 38.487 0.056 0.000 0.959 316 N HN 0.885 nan 8.380 nan 0.000 0.544 317 G N -0.364 108.493 108.800 0.095 0.000 2.176 317 G HA2 -0.336 3.625 3.960 0.000 0.000 0.253 317 G HA3 -0.336 3.625 3.960 0.000 0.000 0.253 317 G C 0.800 175.747 174.900 0.078 0.000 0.979 317 G CA 0.585 45.736 45.100 0.085 0.000 0.641 317 G HN 0.585 nan 8.290 nan 0.000 0.530 318 R N 0.548 121.096 120.500 0.079 0.000 2.193 318 R HA 0.294 4.635 4.340 0.000 0.000 0.229 318 R C 1.829 178.177 176.300 0.079 0.000 1.110 318 R CA 1.277 57.422 56.100 0.076 0.000 0.988 318 R CB -0.248 30.100 30.300 0.079 0.000 0.871 318 R HN 1.663 nan 8.270 nan 0.000 0.458 319 G N 0.314 109.164 108.800 0.082 0.000 2.728 319 G HA2 -0.257 3.703 3.960 0.000 0.000 0.294 319 G HA3 -0.257 3.703 3.960 0.000 0.000 0.294 319 G C 0.545 175.451 174.900 0.010 0.000 1.342 319 G CA -0.194 44.947 45.100 0.067 0.000 0.866 319 G HN 0.282 nan 8.290 nan 0.000 0.534 320 I N -2.840 117.657 120.570 -0.123 0.000 2.546 320 I HA 0.090 4.261 4.170 0.000 0.000 0.255 320 I C 2.130 178.032 176.117 -0.358 0.000 1.163 320 I CA 1.446 62.569 61.300 -0.295 0.000 1.457 320 I CB -0.315 37.343 38.000 -0.569 0.000 1.092 320 I HN 0.525 nan 8.210 nan 0.000 0.434 321 Y N 1.467 121.696 120.300 -0.119 0.000 2.239 321 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 321 Y C 2.705 178.587 175.900 -0.030 0.000 1.126 321 Y CA 0.648 58.663 58.100 -0.143 0.000 1.128 321 Y CB -0.115 38.202 38.460 -0.238 0.000 1.066 321 Y HN -0.004 nan 8.280 nan 0.000 0.516 322 E N 0.446 120.735 120.200 0.149 0.000 2.230 322 E HA 0.053 4.403 4.350 0.000 0.000 0.192 322 E C 1.062 177.724 176.600 0.103 0.000 0.987 322 E CA 0.569 57.037 56.400 0.113 0.000 0.841 322 E CB -0.325 29.432 29.700 0.095 0.000 0.783 322 E HN 0.346 nan 8.360 nan 0.000 0.481 323 G N 2.884 111.738 108.800 0.090 0.000 2.528 323 G HA2 0.323 4.284 3.960 0.000 0.000 0.289 323 G HA3 0.323 4.284 3.960 0.000 0.000 0.289 323 G C -2.461 172.501 174.900 0.104 0.000 1.192 323 G CA -1.038 44.121 45.100 0.098 0.000 0.921 323 G HN -0.098 nan 8.290 nan 0.000 0.512 324 P HA 0.304 nan 4.420 nan 0.000 0.272 324 P C 0.231 177.603 177.300 0.120 0.000 1.230 324 P CA 0.034 63.231 63.100 0.163 0.000 0.788 324 P CB 1.458 33.340 31.700 0.303 0.000 0.949 325 G N 0.389 109.245 108.800 0.093 0.000 3.105 325 G HA2 0.676 4.636 3.960 0.000 0.000 0.277 325 G HA3 0.676 4.636 3.960 0.000 0.000 0.277 325 G C -1.574 173.368 174.900 0.070 0.000 1.375 325 G CA -0.772 44.369 45.100 0.069 0.000 0.962 325 G HN 0.569 nan 8.290 nan 0.000 0.541 326 I N -0.639 119.946 120.570 0.024 0.000 2.785 326 I HA 0.663 4.833 4.170 0.000 0.000 0.302 326 I C -0.595 175.479 176.117 -0.070 0.000 1.069 326 I CA -0.672 60.612 61.300 -0.026 0.000 1.045 326 I CB 2.316 40.282 38.000 -0.056 0.000 1.236 326 I HN 0.397 nan 8.210 nan 0.000 0.429 327 S N 6.790 122.418 115.700 -0.121 0.000 2.473 327 S HA 0.691 5.161 4.470 0.000 0.000 0.307 327 S C -0.668 173.824 174.600 -0.180 0.000 1.094 327 S CA -0.559 57.598 58.200 -0.072 0.000 1.070 327 S CB 1.382 64.624 63.200 0.069 0.000 1.019 327 S HN 0.506 nan 8.310 nan 0.000 0.480 328 I N -0.430 120.026 120.570 -0.190 0.000 2.892 328 I HA 0.691 4.861 4.170 0.000 0.000 0.306 328 I C -1.137 174.948 176.117 -0.052 0.000 1.078 328 I CA -1.088 60.008 61.300 -0.339 0.000 1.032 328 I CB 1.968 39.614 38.000 -0.589 0.000 1.229 328 I HN 0.270 nan 8.210 nan 0.000 0.435 329 K N 3.621 124.066 120.400 0.075 0.000 2.307 329 K HA 0.486 4.806 4.320 0.000 0.000 0.263 329 K C 0.411 177.011 176.600 -0.001 0.000 0.973 329 K CA -0.646 55.675 56.287 0.057 0.000 0.846 329 K CB 2.332 34.876 32.500 0.075 0.000 1.100 329 K HN 0.646 nan 8.250 nan 0.000 0.438 330 L N 1.252 122.396 121.223 -0.132 0.000 2.127 330 L HA -0.233 4.107 4.340 0.000 0.000 0.211 330 L C 2.325 178.796 176.870 -0.666 0.000 1.089 330 L CA 1.461 56.090 54.840 -0.353 0.000 0.757 330 L CB -0.514 41.286 42.059 -0.432 0.000 0.899 330 L HN 0.721 nan 8.230 nan 0.000 0.434 331 S N 0.256 115.617 115.700 -0.566 0.000 2.419 331 S HA -0.145 4.325 4.470 0.000 0.000 0.233 331 S C 2.036 176.578 174.600 -0.097 0.000 1.016 331 S CA 0.850 58.888 58.200 -0.270 0.000 0.974 331 S CB -0.274 62.997 63.200 0.117 0.000 0.786 331 S HN 0.364 nan 8.310 nan 0.000 0.492 332 A N 0.894 123.625 122.820 -0.148 0.000 2.119 332 A HA 0.411 4.731 4.320 0.000 0.000 0.216 332 A C 2.016 179.596 177.584 -0.006 0.000 1.152 332 A CA 0.614 52.512 52.037 -0.232 0.000 0.708 332 A CB -0.423 18.224 19.000 -0.589 0.000 0.805 332 A HN 0.580 nan 8.150 nan 0.000 0.460 333 L N -1.834 119.391 121.223 0.004 0.000 2.616 333 L HA 0.232 4.573 4.340 0.000 0.000 0.229 333 L C 0.403 177.354 176.870 0.135 0.000 1.110 333 L CA -0.039 54.844 54.840 0.070 0.000 0.884 333 L CB 0.133 42.238 42.059 0.078 0.000 1.115 333 L HN 0.488 nan 8.230 nan 0.000 0.481 334 H N 0.432 119.515 119.070 0.021 0.000 2.759 334 H HA 0.369 4.925 4.556 0.000 0.000 0.354 334 H C -2.718 172.686 175.328 0.126 0.000 1.074 334 H CA -2.012 54.086 56.048 0.084 0.000 1.226 334 H CB 2.325 32.166 29.762 0.133 0.000 1.648 334 H HN -0.268 nan 8.280 nan 0.000 0.529 335 P HA 0.096 nan 4.420 nan 0.000 0.271 335 P C -0.407 176.882 177.300 -0.017 0.000 1.216 335 P CA -0.087 62.956 63.100 -0.096 0.000 0.771 335 P CB 0.621 32.236 31.700 -0.142 0.000 0.864 336 R N 0.907 121.460 120.500 0.089 0.000 3.416 336 R HA -0.245 4.095 4.340 0.000 0.000 0.263 336 R C 0.778 177.207 176.300 0.214 0.000 1.053 336 R CA 0.464 56.637 56.100 0.121 0.000 0.705 336 R CB -3.196 27.145 30.300 0.068 0.000 1.124 336 R HN 0.635 nan 8.270 nan 0.000 0.444 337 Y N 1.497 121.889 120.300 0.152 0.000 2.241 337 Y HA -0.290 4.261 4.550 0.000 0.000 0.286 337 Y C 2.288 178.261 175.900 0.121 0.000 1.166 337 Y CA 2.229 60.448 58.100 0.198 0.000 1.203 337 Y CB -0.202 38.357 38.460 0.166 0.000 0.977 337 Y HN 0.406 nan 8.280 nan 0.000 0.529 338 S N -0.188 115.548 115.700 0.059 0.000 2.419 338 S HA -0.193 4.277 4.470 0.000 0.000 0.235 338 S C 1.718 176.264 174.600 -0.091 0.000 1.019 338 S CA 1.506 59.669 58.200 -0.062 0.000 0.982 338 S CB -0.344 62.868 63.200 0.021 0.000 0.789 338 S HN 0.610 nan 8.310 nan 0.000 0.490 339 R N 0.646 121.130 120.500 -0.027 0.000 2.535 339 R HA 0.468 4.808 4.340 0.000 0.000 0.323 339 R C 0.242 176.549 176.300 0.012 0.000 0.979 339 R CA 0.277 56.369 56.100 -0.014 0.000 1.120 339 R CB 0.616 30.924 30.300 0.013 0.000 1.306 339 R HN 0.416 nan 8.270 nan 0.000 0.540 340 A N 1.684 124.524 122.820 0.033 0.000 2.462 340 A HA 0.099 4.419 4.320 0.000 0.000 0.243 340 A C 0.256 177.862 177.584 0.036 0.000 1.076 340 A CA 0.143 52.244 52.037 0.106 0.000 0.773 340 A CB 0.413 19.570 19.000 0.262 0.000 1.010 340 A HN 0.106 nan 8.150 nan 0.000 0.493 341 Q N 0.304 120.145 119.800 0.067 0.000 2.212 341 Q HA 0.157 4.497 4.340 0.000 0.000 0.238 341 Q C 0.530 176.577 176.000 0.078 0.000 0.955 341 Q CA -0.467 55.379 55.803 0.071 0.000 0.906 341 Q CB 0.772 29.559 28.738 0.081 0.000 1.215 341 Q HN 0.857 nan 8.270 nan 0.000 0.478 342 Y N 2.202 122.497 120.300 -0.008 0.000 2.040 342 Y HA -0.356 4.194 4.550 0.000 0.000 0.275 342 Y C 1.453 177.350 175.900 -0.004 0.000 1.171 342 Y CA 2.575 60.668 58.100 -0.010 0.000 1.123 342 Y CB 0.088 38.540 38.460 -0.012 0.000 0.963 342 Y HN 0.672 nan 8.280 nan 0.000 0.493 343 D N -0.302 120.172 120.400 0.124 0.000 2.123 343 D HA -0.167 4.473 4.640 0.000 0.000 0.196 343 D C 2.298 178.577 176.300 -0.034 0.000 0.992 343 D CA 1.436 55.461 54.000 0.042 0.000 0.833 343 D CB -0.321 40.551 40.800 0.119 0.000 0.954 343 D HN 0.410 nan 8.370 nan 0.000 0.455 344 R N 0.205 120.710 120.500 0.008 0.000 2.115 344 R HA -0.011 4.329 4.340 0.000 0.000 0.226 344 R C 2.314 178.586 176.300 -0.046 0.000 1.100 344 R CA 0.294 56.425 56.100 0.052 0.000 0.980 344 R CB -0.083 30.310 30.300 0.154 0.000 0.875 344 R HN 0.083 nan 8.270 nan 0.000 0.445 345 V N 0.998 120.781 119.914 -0.217 0.000 2.307 345 V HA -0.263 3.857 4.120 0.000 0.000 0.245 345 V C 2.379 178.358 176.094 -0.192 0.000 1.045 345 V CA 1.457 63.538 62.300 -0.365 0.000 1.024 345 V CB -0.283 31.381 31.823 -0.264 0.000 0.651 345 V HN 0.258 nan 8.190 nan 0.000 0.449 346 M N -0.497 118.949 119.600 -0.257 0.000 2.159 346 M HA -0.140 4.340 4.480 0.000 0.000 0.263 346 M C 2.103 178.380 176.300 -0.038 0.000 1.063 346 M CA 1.496 56.671 55.300 -0.208 0.000 1.110 346 M CB -1.200 31.140 32.600 -0.433 0.000 1.374 346 M HN 0.437 nan 8.290 nan 0.000 0.411 347 E N -0.494 119.692 120.200 -0.023 0.000 2.107 347 E HA -0.145 4.205 4.350 0.000 0.000 0.191 347 E C 1.770 178.421 176.600 0.085 0.000 0.982 347 E CA 1.038 57.463 56.400 0.041 0.000 0.809 347 E CB 0.202 29.930 29.700 0.046 0.000 0.756 347 E HN 0.599 nan 8.360 nan 0.000 0.459 348 E N -0.058 120.203 120.200 0.101 0.000 2.279 348 E HA 0.084 4.434 4.350 0.000 0.000 0.199 348 E C 2.085 178.780 176.600 0.159 0.000 0.893 348 E CA -0.168 56.327 56.400 0.157 0.000 0.978 348 E CB 0.033 29.896 29.700 0.271 0.000 0.964 348 E HN 0.056 nan 8.360 nan 0.000 0.486 349 L N 0.823 122.121 121.223 0.125 0.000 2.017 349 L HA -0.187 4.153 4.340 0.000 0.000 0.208 349 L C 2.564 179.479 176.870 0.076 0.000 1.073 349 L CA 1.431 56.327 54.840 0.093 0.000 0.745 349 L CB -0.211 41.840 42.059 -0.013 0.000 0.894 349 L HN 0.195 nan 8.230 nan 0.000 0.432 350 Y N 1.116 121.411 120.300 -0.007 0.000 2.128 350 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 350 Y C -0.590 175.326 175.900 0.026 0.000 1.154 350 Y CA 1.929 60.032 58.100 0.005 0.000 1.149 350 Y CB -1.420 37.029 38.460 -0.018 0.000 0.976 350 Y HN 0.194 nan 8.280 nan 0.000 0.505 351 P HA -0.173 nan 4.420 nan 0.000 0.217 351 P C 1.130 178.361 177.300 -0.115 0.000 1.148 351 P CA 2.134 65.196 63.100 -0.064 0.000 0.828 351 P CB -0.079 31.651 31.700 0.050 0.000 0.783 352 R N -1.240 119.224 120.500 -0.061 0.000 2.073 352 R HA -0.057 4.284 4.340 0.000 0.000 0.229 352 R C 2.212 178.471 176.300 -0.069 0.000 1.120 352 R CA 0.829 56.911 56.100 -0.030 0.000 0.967 352 R CB -1.161 29.157 30.300 0.031 0.000 0.862 352 R HN 0.155 nan 8.270 nan 0.000 0.436 353 L N 1.787 122.932 121.223 -0.130 0.000 2.017 353 L HA -0.188 4.153 4.340 0.000 0.000 0.208 353 L C 2.240 178.981 176.870 -0.215 0.000 1.073 353 L CA 1.898 56.654 54.840 -0.139 0.000 0.745 353 L CB -0.487 41.490 42.059 -0.136 0.000 0.894 353 L HN -0.009 nan 8.230 nan 0.000 0.432 354 K N -1.056 119.084 120.400 -0.434 0.000 2.044 354 K HA -0.247 4.073 4.320 0.000 0.000 0.210 354 K C 2.344 178.846 176.600 -0.162 0.000 1.049 354 K CA 1.935 58.013 56.287 -0.347 0.000 0.927 354 K CB -0.442 31.788 32.500 -0.449 0.000 0.713 354 K HN 0.469 nan 8.250 nan 0.000 0.443 355 S N 0.355 115.977 115.700 -0.129 0.000 2.368 355 S HA -0.080 4.390 4.470 0.000 0.000 0.224 355 S C 1.981 176.546 174.600 -0.059 0.000 1.029 355 S CA 1.095 59.252 58.200 -0.072 0.000 0.988 355 S CB -0.277 62.899 63.200 -0.041 0.000 0.838 355 S HN 0.384 nan 8.310 nan 0.000 0.462 356 L N 0.793 121.990 121.223 -0.044 0.000 2.083 356 L HA -0.072 4.268 4.340 0.000 0.000 0.209 356 L C 2.792 179.634 176.870 -0.046 0.000 1.083 356 L CA 1.535 56.357 54.840 -0.030 0.000 0.752 356 L CB -0.976 41.084 42.059 0.003 0.000 0.899 356 L HN 0.347 nan 8.230 nan 0.000 0.433 357 T N -0.016 114.510 114.554 -0.047 0.000 2.812 357 T HA -0.082 4.269 4.350 0.000 0.000 0.264 357 T C 1.999 176.623 174.700 -0.127 0.000 1.042 357 T CA 0.896 62.984 62.100 -0.020 0.000 1.140 357 T CB -0.135 68.749 68.868 0.027 0.000 0.870 357 T HN 0.171 nan 8.240 nan 0.000 0.445 358 L N 0.447 121.588 121.223 -0.137 0.000 2.042 358 L HA -0.090 4.250 4.340 0.000 0.000 0.210 358 L C 2.461 179.196 176.870 -0.225 0.000 1.076 358 L CA 0.972 55.695 54.840 -0.195 0.000 0.749 358 L CB -0.517 41.464 42.059 -0.130 0.000 0.893 358 L HN 0.247 nan 8.230 nan 0.000 0.432 359 L N 0.060 121.194 121.223 -0.150 0.000 2.056 359 L HA -0.126 4.214 4.340 0.000 0.000 0.207 359 L C 2.635 179.457 176.870 -0.081 0.000 1.078 359 L CA 1.955 56.723 54.840 -0.119 0.000 0.749 359 L CB -0.657 41.342 42.059 -0.101 0.000 0.901 359 L HN 0.137 nan 8.230 nan 0.000 0.433 360 A N -0.683 122.082 122.820 -0.092 0.000 1.933 360 A HA -0.216 4.104 4.320 0.000 0.000 0.218 360 A C 2.510 179.970 177.584 -0.208 0.000 1.175 360 A CA 1.550 53.574 52.037 -0.022 0.000 0.628 360 A CB -0.638 18.416 19.000 0.089 0.000 0.814 360 A HN 0.430 nan 8.150 nan 0.000 0.444 361 R N -0.119 119.954 120.500 -0.711 0.000 2.081 361 R HA -0.165 4.175 4.340 0.000 0.000 0.235 361 R C 2.186 178.107 176.300 -0.632 0.000 1.131 361 R CA 1.951 57.260 56.100 -1.319 0.000 0.960 361 R CB -0.422 28.993 30.300 -1.475 0.000 0.856 361 R HN 0.739 nan 8.270 nan 0.000 0.436 362 Q N -1.151 118.402 119.800 -0.412 0.000 2.181 362 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 362 Q C 1.295 177.102 176.000 -0.321 0.000 0.980 362 Q CA 1.729 57.318 55.803 -0.356 0.000 0.862 362 Q CB -0.040 28.462 28.738 -0.393 0.000 0.905 362 Q HN 0.489 nan 8.270 nan 0.000 0.429 363 Y N -0.230 119.997 120.300 -0.123 0.000 2.466 363 Y HA 0.022 4.572 4.550 0.000 0.000 0.272 363 Y C -0.011 175.895 175.900 0.010 0.000 1.169 363 Y CA -0.101 57.973 58.100 -0.042 0.000 1.285 363 Y CB 0.608 39.050 38.460 -0.030 0.000 1.078 363 Y HN 0.049 nan 8.280 nan 0.000 0.523 364 D N 1.470 121.951 120.400 0.136 0.000 2.697 364 D HA -0.209 4.431 4.640 0.000 0.000 0.238 364 D C -0.546 175.932 176.300 0.297 0.000 1.152 364 D CA 0.689 54.861 54.000 0.285 0.000 0.666 364 D CB -1.159 39.776 40.800 0.224 0.000 1.037 364 D HN 0.556 nan 8.370 nan 0.000 0.423 365 I N -2.744 118.017 120.570 0.319 0.000 2.603 365 I HA 0.750 4.920 4.170 0.000 0.000 0.300 365 I C 1.075 177.357 176.117 0.275 0.000 1.017 365 I CA -0.854 60.580 61.300 0.223 0.000 1.098 365 I CB 1.969 40.051 38.000 0.138 0.000 1.279 365 I HN 0.053 nan 8.210 nan 0.000 0.437 366 G N 5.231 114.084 108.800 0.088 0.000 2.353 366 G HA2 0.333 4.293 3.960 0.000 0.000 0.239 366 G HA3 0.333 4.293 3.960 0.000 0.000 0.239 366 G C -0.711 174.238 174.900 0.080 0.000 1.295 366 G CA -0.312 44.796 45.100 0.013 0.000 0.884 366 G HN 0.781 nan 8.290 nan 0.000 0.537 367 I N 1.925 122.553 120.570 0.096 0.000 2.439 367 I HA 0.351 4.521 4.170 0.000 0.000 0.283 367 I C -0.843 175.306 176.117 0.054 0.000 1.023 367 I CA -1.040 60.307 61.300 0.077 0.000 1.100 367 I CB 1.519 39.591 38.000 0.120 0.000 1.238 367 I HN 0.474 nan 8.210 nan 0.000 0.445 368 N N 7.301 126.019 118.700 0.029 0.000 2.408 368 N HA 0.472 5.212 4.740 0.000 0.000 0.280 368 N C -1.162 174.367 175.510 0.031 0.000 1.002 368 N CA -0.542 52.535 53.050 0.045 0.000 0.907 368 N CB 1.367 39.883 38.487 0.048 0.000 1.161 368 N HN 0.537 nan 8.380 nan 0.000 0.488 369 I N 2.589 123.193 120.570 0.057 0.000 2.308 369 I HA 0.123 4.293 4.170 0.000 0.000 0.293 369 I C -0.083 175.982 176.117 -0.086 0.000 1.078 369 I CA -0.596 60.717 61.300 0.020 0.000 1.292 369 I CB 0.312 38.401 38.000 0.149 0.000 1.423 369 I HN 0.460 nan 8.210 nan 0.000 0.493 370 D N 5.436 125.818 120.400 -0.031 0.000 2.423 370 D HA 0.233 4.874 4.640 0.000 0.000 0.238 370 D C 0.201 176.448 176.300 -0.089 0.000 1.142 370 D CA 0.201 54.186 54.000 -0.025 0.000 0.884 370 D CB 1.096 41.943 40.800 0.078 0.000 1.199 370 D HN 0.567 nan 8.370 nan 0.000 0.438 371 A N 2.257 125.017 122.820 -0.101 0.000 2.309 371 A HA 0.447 4.768 4.320 0.000 0.000 0.298 371 A C 0.425 178.020 177.584 0.017 0.000 1.165 371 A CA -0.400 51.582 52.037 -0.092 0.000 0.821 371 A CB 0.852 19.780 19.000 -0.120 0.000 1.102 371 A HN 0.567 nan 8.150 nan 0.000 0.500 372 E N 0.808 120.962 120.200 -0.076 0.000 3.995 372 E HA 0.303 4.653 4.350 0.000 0.000 0.227 372 E C -0.779 175.488 176.600 -0.554 0.000 0.888 372 E CA -0.810 55.367 56.400 -0.372 0.000 1.376 372 E CB 0.117 29.737 29.700 -0.132 0.000 1.869 372 E HN 0.721 nan 8.360 nan 0.000 0.399 373 E N 0.993 120.902 120.200 -0.486 0.000 2.404 373 E HA -0.010 4.340 4.350 0.000 0.000 0.261 373 E C 0.756 177.294 176.600 -0.104 0.000 1.074 373 E CA 0.308 56.525 56.400 -0.305 0.000 0.917 373 E CB 0.746 30.337 29.700 -0.180 0.000 0.965 373 E HN 0.418 nan 8.360 nan 0.000 0.433 374 S N 1.183 116.867 115.700 -0.026 0.000 2.423 374 S HA -0.178 4.292 4.470 0.000 0.000 0.231 374 S C 1.208 175.835 174.600 0.045 0.000 1.014 374 S CA 1.124 59.345 58.200 0.034 0.000 0.965 374 S CB -0.192 63.060 63.200 0.087 0.000 0.785 374 S HN 0.640 nan 8.310 nan 0.000 0.495 375 D N 0.851 121.280 120.400 0.048 0.000 2.363 375 D HA -0.036 4.604 4.640 0.000 0.000 0.226 375 D C 1.577 177.864 176.300 -0.021 0.000 1.020 375 D CA 0.197 54.235 54.000 0.063 0.000 0.892 375 D CB -0.283 40.543 40.800 0.043 0.000 0.900 375 D HN 0.292 nan 8.370 nan 0.000 0.531 376 R N -0.217 120.254 120.500 -0.047 0.000 2.334 376 R HA 0.182 4.522 4.340 0.000 0.000 0.216 376 R C 1.788 178.107 176.300 0.031 0.000 0.905 376 R CA -0.245 55.819 56.100 -0.060 0.000 1.064 376 R CB -0.453 29.810 30.300 -0.061 0.000 1.046 376 R HN 0.209 nan 8.270 nan 0.000 0.508 377 L N 1.936 123.165 121.223 0.011 0.000 1.990 377 L HA -0.182 4.158 4.340 0.000 0.000 0.213 377 L C 2.056 178.953 176.870 0.046 0.000 1.072 377 L CA 1.978 56.840 54.840 0.036 0.000 0.755 377 L CB -0.253 41.784 42.059 -0.037 0.000 0.889 377 L HN 0.021 nan 8.230 nan 0.000 0.432 378 E N -0.451 119.735 120.200 -0.023 0.000 2.058 378 E HA -0.256 4.095 4.350 0.000 0.000 0.194 378 E C 2.253 178.876 176.600 0.039 0.000 0.997 378 E CA 1.797 58.179 56.400 -0.030 0.000 0.801 378 E CB -0.513 29.160 29.700 -0.045 0.000 0.746 378 E HN 0.562 nan 8.360 nan 0.000 0.450 379 I N 1.408 122.021 120.570 0.073 0.000 2.286 379 I HA -0.244 3.926 4.170 0.000 0.000 0.248 379 I C 2.408 178.633 176.117 0.179 0.000 1.115 379 I CA 1.533 62.909 61.300 0.127 0.000 1.392 379 I CB -0.355 37.701 38.000 0.094 0.000 1.065 379 I HN 0.030 nan 8.210 nan 0.000 0.418 380 S N 0.168 116.004 115.700 0.226 0.000 2.399 380 S HA -0.172 4.298 4.470 0.000 0.000 0.231 380 S C 2.036 176.809 174.600 0.289 0.000 1.022 380 S CA 1.382 59.774 58.200 0.320 0.000 0.983 380 S CB -1.059 62.372 63.200 0.385 0.000 0.803 380 S HN 0.523 nan 8.310 nan 0.000 0.480 381 L N 1.264 122.591 121.223 0.174 0.000 2.093 381 L HA -0.056 4.284 4.340 0.000 0.000 0.208 381 L C 2.400 179.294 176.870 0.040 0.000 1.085 381 L CA 1.354 56.205 54.840 0.019 0.000 0.755 381 L CB -0.626 41.336 42.059 -0.163 0.000 0.904 381 L HN 0.249 nan 8.230 nan 0.000 0.435 382 D N 0.226 120.673 120.400 0.078 0.000 2.144 382 D HA -0.143 4.497 4.640 0.000 0.000 0.199 382 D C 2.379 178.748 176.300 0.114 0.000 0.984 382 D CA 1.184 55.254 54.000 0.117 0.000 0.834 382 D CB -0.078 40.848 40.800 0.211 0.000 0.955 382 D HN 0.268 nan 8.370 nan 0.000 0.465 383 L N 0.492 121.803 121.223 0.146 0.000 2.093 383 L HA -0.087 4.253 4.340 0.000 0.000 0.208 383 L C 2.517 179.533 176.870 0.243 0.000 1.085 383 L CA 0.495 55.464 54.840 0.215 0.000 0.755 383 L CB -0.175 42.035 42.059 0.253 0.000 0.904 383 L HN 0.090 nan 8.230 nan 0.000 0.435 384 L N -0.080 121.240 121.223 0.161 0.000 2.044 384 L HA -0.214 4.126 4.340 0.000 0.000 0.205 384 L C 2.535 179.474 176.870 0.116 0.000 1.075 384 L CA 1.599 56.489 54.840 0.083 0.000 0.747 384 L CB -0.161 41.787 42.059 -0.184 0.000 0.903 384 L HN 0.315 nan 8.230 nan 0.000 0.435 385 E N 0.801 121.098 120.200 0.160 0.000 2.049 385 E HA -0.338 4.012 4.350 0.000 0.000 0.198 385 E C 2.188 178.959 176.600 0.285 0.000 1.007 385 E CA 2.243 58.790 56.400 0.245 0.000 0.809 385 E CB -0.165 29.689 29.700 0.257 0.000 0.749 385 E HN 0.312 nan 8.360 nan 0.000 0.450 386 K N -0.585 119.922 120.400 0.179 0.000 2.026 386 K HA -0.152 4.168 4.320 0.000 0.000 0.208 386 K C 2.195 178.962 176.600 0.278 0.000 1.048 386 K CA 1.313 57.666 56.287 0.110 0.000 0.929 386 K CB -0.353 31.974 32.500 -0.289 0.000 0.713 386 K HN 0.212 nan 8.250 nan 0.000 0.439 387 L N 0.940 122.387 121.223 0.374 0.000 2.042 387 L HA -0.225 4.115 4.340 0.000 0.000 0.210 387 L C 1.942 178.928 176.870 0.193 0.000 1.076 387 L CA 1.713 56.766 54.840 0.354 0.000 0.749 387 L CB -0.531 41.693 42.059 0.274 0.000 0.893 387 L HN 0.307 nan 8.230 nan 0.000 0.432 388 C N -1.040 118.322 119.300 0.103 0.000 2.449 388 C HA -0.043 4.417 4.460 0.000 0.000 0.283 388 C C 2.020 176.847 174.990 -0.271 0.000 1.453 388 C CA 0.315 59.271 59.018 -0.103 0.000 1.779 388 C CB -1.614 25.988 27.740 -0.229 0.000 1.779 388 C HN 0.513 nan 8.230 nan 0.000 0.546 389 F N 0.118 120.112 119.950 0.073 0.000 2.653 389 F HA 0.194 4.721 4.527 0.000 0.000 0.304 389 F C 0.938 176.780 175.800 0.070 0.000 1.092 389 F CA -0.010 58.024 58.000 0.057 0.000 1.279 389 F CB -0.019 39.003 39.000 0.037 0.000 1.044 389 F HN 0.057 nan 8.300 nan 0.000 0.564 390 E N 1.935 122.258 120.200 0.205 0.000 2.415 390 E HA -0.005 4.345 4.350 0.000 0.000 0.260 390 E C -1.601 175.065 176.600 0.111 0.000 1.016 390 E CA -1.231 55.267 56.400 0.163 0.000 0.924 390 E CB 0.590 30.381 29.700 0.152 0.000 0.961 390 E HN 0.130 nan 8.360 nan 0.000 0.459 391 P HA -0.180 nan 4.420 nan 0.000 0.216 391 P C 0.703 178.030 177.300 0.045 0.000 1.150 391 P CA 1.311 64.453 63.100 0.071 0.000 0.843 391 P CB 0.311 32.047 31.700 0.061 0.000 0.787 392 E N -1.069 119.151 120.200 0.033 0.000 2.347 392 E HA -0.030 4.320 4.350 0.000 0.000 0.196 392 E C 1.396 177.987 176.600 -0.016 0.000 1.008 392 E CA 0.523 56.921 56.400 -0.004 0.000 0.852 392 E CB -0.317 29.370 29.700 -0.022 0.000 0.783 392 E HN 0.316 nan 8.360 nan 0.000 0.505 393 L N 0.387 121.629 121.223 0.031 0.000 2.640 393 L HA 0.256 4.596 4.340 0.000 0.000 0.230 393 L C 0.744 177.687 176.870 0.123 0.000 1.123 393 L CA -0.648 54.243 54.840 0.086 0.000 0.900 393 L CB 0.233 42.370 42.059 0.130 0.000 1.146 393 L HN -0.047 nan 8.230 nan 0.000 0.484 394 A N 0.255 123.118 122.820 0.072 0.000 2.511 394 A HA 0.396 4.717 4.320 0.000 0.000 0.242 394 A C 1.484 179.116 177.584 0.081 0.000 1.069 394 A CA 0.767 52.837 52.037 0.056 0.000 0.763 394 A CB -0.147 18.877 19.000 0.041 0.000 1.001 394 A HN 0.580 nan 8.150 nan 0.000 0.498 395 G N 0.326 109.164 108.800 0.064 0.000 2.184 395 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 395 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 395 G C -0.044 174.938 174.900 0.136 0.000 0.975 395 G CA 0.728 45.871 45.100 0.072 0.000 0.642 395 G HN 1.434 nan 8.290 nan 0.000 0.536 396 W N 1.253 122.526 121.300 -0.045 0.000 2.478 396 W HA 0.746 5.407 4.660 0.000 0.000 0.318 396 W C 0.139 176.621 176.519 -0.061 0.000 1.062 396 W CA -1.169 56.146 57.345 -0.050 0.000 1.210 396 W CB 0.905 30.337 29.460 -0.046 0.000 1.325 396 W HN -0.054 nan 8.180 nan 0.000 0.496 397 N N 3.401 121.665 118.700 -0.727 0.000 2.338 397 N HA 0.117 4.858 4.740 0.000 0.000 0.251 397 N C 0.994 175.953 175.510 -0.918 0.000 1.199 397 N CA 0.167 52.861 53.050 -0.593 0.000 0.879 397 N CB 1.163 39.439 38.487 -0.351 0.000 1.159 397 N HN 0.726 nan 8.380 nan 0.000 0.514 398 G N 0.067 107.790 108.800 -1.795 0.000 3.042 398 G HA2 0.149 4.109 3.960 0.000 0.000 0.212 398 G HA3 0.149 4.109 3.960 0.000 0.000 0.212 398 G C 0.547 174.970 174.900 -0.795 0.000 1.166 398 G CA -0.134 43.952 45.100 -1.691 0.000 0.767 398 G HN 0.187 nan 8.290 nan 0.000 0.546 399 I N 1.788 122.077 120.570 -0.469 0.000 2.471 399 I HA 0.380 4.550 4.170 0.000 0.000 0.286 399 I C 0.893 176.974 176.117 -0.059 0.000 1.079 399 I CA -0.157 61.089 61.300 -0.090 0.000 1.398 399 I CB 1.285 39.293 38.000 0.013 0.000 1.403 399 I HN 0.021 nan 8.210 nan 0.000 0.530 400 G N 5.713 114.531 108.800 0.029 0.000 2.448 400 G HA2 0.688 4.648 3.960 0.000 0.000 0.324 400 G HA3 0.688 4.648 3.960 0.000 0.000 0.324 400 G C -1.664 173.360 174.900 0.206 0.000 1.203 400 G CA -0.311 44.835 45.100 0.077 0.000 0.954 400 G HN 0.384 nan 8.290 nan 0.000 0.480 401 F N 1.493 121.445 119.950 0.003 0.000 2.596 401 F HA 0.542 5.069 4.527 0.000 0.000 0.311 401 F C -0.634 175.176 175.800 0.017 0.000 1.116 401 F CA -0.768 57.247 58.000 0.025 0.000 0.957 401 F CB 2.214 41.236 39.000 0.037 0.000 1.250 401 F HN 0.417 nan 8.300 nan 0.000 0.444 402 V N 6.542 126.217 119.914 -0.398 0.000 2.509 402 V HA 0.472 4.592 4.120 0.000 0.000 0.284 402 V C 0.064 175.989 176.094 -0.281 0.000 1.047 402 V CA -0.537 61.609 62.300 -0.256 0.000 0.952 402 V CB 1.320 33.020 31.823 -0.206 0.000 0.988 402 V HN 0.620 nan 8.190 nan 0.000 0.469 403 I N 2.097 122.626 120.570 -0.068 0.000 2.569 403 I HA 0.666 4.836 4.170 0.000 0.000 0.296 403 I C -0.698 175.426 176.117 0.012 0.000 1.028 403 I CA -0.887 60.420 61.300 0.011 0.000 1.082 403 I CB 2.054 40.114 38.000 0.101 0.000 1.264 403 I HN 0.494 nan 8.210 nan 0.000 0.429 404 Q N 4.094 123.925 119.800 0.052 0.000 2.400 404 Q HA 0.494 4.834 4.340 0.000 0.000 0.255 404 Q C 0.769 176.867 176.000 0.164 0.000 1.008 404 Q CA -0.491 55.336 55.803 0.040 0.000 0.841 404 Q CB 2.069 30.830 28.738 0.040 0.000 1.220 404 Q HN 0.893 nan 8.270 nan 0.000 0.474 405 A N 2.834 125.755 122.820 0.168 0.000 2.125 405 A HA -0.190 4.130 4.320 0.000 0.000 0.219 405 A C 1.303 179.164 177.584 0.461 0.000 1.156 405 A CA 1.030 53.235 52.037 0.279 0.000 0.671 405 A CB -0.454 18.728 19.000 0.303 0.000 0.794 405 A HN 0.850 nan 8.150 nan 0.000 0.459 406 Y N 0.024 120.513 120.300 0.315 0.000 2.616 406 Y HA 0.179 4.729 4.550 0.000 0.000 0.296 406 Y C 0.476 176.560 175.900 0.306 0.000 1.154 406 Y CA -0.529 57.813 58.100 0.403 0.000 1.325 406 Y CB -1.374 37.298 38.460 0.354 0.000 1.007 406 Y HN 0.404 nan 8.280 nan 0.000 0.542 407 Q N 1.394 121.516 119.800 0.536 0.000 2.261 407 Q HA 0.140 4.480 4.340 0.000 0.000 0.252 407 Q C 0.576 176.626 176.000 0.082 0.000 0.915 407 Q CA -0.358 55.566 55.803 0.203 0.000 0.915 407 Q CB 1.590 30.455 28.738 0.212 0.000 1.204 407 Q HN 0.266 nan 8.270 nan 0.000 0.421 408 K N 1.465 121.783 120.400 -0.136 0.000 2.211 408 K HA -0.180 4.140 4.320 0.000 0.000 0.204 408 K C 1.615 178.253 176.600 0.063 0.000 1.047 408 K CA 1.312 57.545 56.287 -0.090 0.000 0.935 408 K CB 0.110 32.531 32.500 -0.131 0.000 0.728 408 K HN 0.361 nan 8.250 nan 0.000 0.452 409 R N -0.117 120.413 120.500 0.049 0.000 2.235 409 R HA -0.039 4.301 4.340 0.000 0.000 0.213 409 R C 2.272 178.621 176.300 0.082 0.000 1.059 409 R CA 0.586 56.710 56.100 0.041 0.000 0.997 409 R CB -0.615 29.664 30.300 -0.035 0.000 0.884 409 R HN 0.271 nan 8.270 nan 0.000 0.462 410 C N 1.389 120.765 119.300 0.126 0.000 2.376 410 C HA -0.079 4.381 4.460 0.000 0.000 0.275 410 C C -0.560 174.499 174.990 0.114 0.000 1.200 410 C CA 1.035 60.134 59.018 0.136 0.000 1.756 410 C CB -0.894 26.950 27.740 0.173 0.000 2.050 410 C HN 0.315 nan 8.230 nan 0.000 0.460 411 P HA -0.069 nan 4.420 nan 0.000 0.216 411 P C 1.633 178.983 177.300 0.084 0.000 1.150 411 P CA 1.295 64.449 63.100 0.091 0.000 0.837 411 P CB -0.298 31.457 31.700 0.093 0.000 0.786 412 L N -1.186 120.087 121.223 0.084 0.000 2.156 412 L HA -0.055 4.285 4.340 0.000 0.000 0.208 412 L C 2.441 179.375 176.870 0.107 0.000 1.095 412 L CA 1.336 56.224 54.840 0.080 0.000 0.770 412 L CB -1.731 40.363 42.059 0.059 0.000 0.914 412 L HN -0.093 nan 8.230 nan 0.000 0.439 413 V N 0.121 120.102 119.914 0.110 0.000 2.343 413 V HA -0.269 3.851 4.120 0.000 0.000 0.247 413 V C 2.513 178.716 176.094 0.183 0.000 1.051 413 V CA 1.447 63.844 62.300 0.161 0.000 1.036 413 V CB -0.277 31.643 31.823 0.162 0.000 0.654 413 V HN 0.272 nan 8.190 nan 0.000 0.451 414 I N 0.063 120.706 120.570 0.121 0.000 2.286 414 I HA -0.224 3.946 4.170 0.000 0.000 0.248 414 I C 2.264 178.418 176.117 0.061 0.000 1.115 414 I CA 1.482 62.830 61.300 0.081 0.000 1.392 414 I CB -0.435 37.597 38.000 0.053 0.000 1.065 414 I HN 0.315 nan 8.210 nan 0.000 0.418 415 D N 0.014 120.460 120.400 0.077 0.000 2.117 415 D HA -0.245 4.396 4.640 0.000 0.000 0.197 415 D C 1.917 178.252 176.300 0.058 0.000 0.987 415 D CA 1.338 55.373 54.000 0.059 0.000 0.829 415 D CB -0.427 40.415 40.800 0.070 0.000 0.961 415 D HN 0.368 nan 8.370 nan 0.000 0.460 416 Y N 1.488 121.793 120.300 0.008 0.000 2.165 416 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 416 Y C 2.145 178.036 175.900 -0.014 0.000 1.155 416 Y CA 1.387 59.486 58.100 -0.001 0.000 1.164 416 Y CB -0.463 37.995 38.460 -0.003 0.000 0.978 416 Y HN -0.080 nan 8.280 nan 0.000 0.513 417 L N -0.541 120.572 121.223 -0.183 0.000 2.093 417 L HA -0.190 4.150 4.340 0.000 0.000 0.208 417 L C 2.452 179.178 176.870 -0.239 0.000 1.085 417 L CA 1.172 55.847 54.840 -0.276 0.000 0.755 417 L CB -0.474 41.546 42.059 -0.065 0.000 0.904 417 L HN 0.268 nan 8.230 nan 0.000 0.435 418 I N 0.024 120.510 120.570 -0.140 0.000 2.179 418 I HA -0.313 3.857 4.170 0.000 0.000 0.242 418 I C 2.183 178.226 176.117 -0.122 0.000 1.088 418 I CA 1.612 62.853 61.300 -0.098 0.000 1.357 418 I CB -0.220 37.751 38.000 -0.047 0.000 1.051 418 I HN 0.280 nan 8.210 nan 0.000 0.409 419 D N 0.648 120.960 120.400 -0.146 0.000 2.144 419 D HA -0.210 4.430 4.640 0.000 0.000 0.199 419 D C 2.028 178.220 176.300 -0.180 0.000 0.984 419 D CA 0.932 54.853 54.000 -0.132 0.000 0.834 419 D CB 0.056 40.800 40.800 -0.094 0.000 0.955 419 D HN 0.128 nan 8.370 nan 0.000 0.465 420 L N 0.476 121.487 121.223 -0.355 0.000 2.046 420 L HA 0.005 4.345 4.340 0.000 0.000 0.208 420 L C 2.128 178.861 176.870 -0.228 0.000 1.077 420 L CA 2.161 56.803 54.840 -0.330 0.000 0.747 420 L CB -1.064 40.661 42.059 -0.557 0.000 0.896 420 L HN 0.076 nan 8.230 nan 0.000 0.432 421 A N -1.668 121.027 122.820 -0.208 0.000 1.933 421 A HA -0.186 4.135 4.320 0.000 0.000 0.218 421 A C 2.243 179.754 177.584 -0.121 0.000 1.175 421 A CA 2.199 54.141 52.037 -0.158 0.000 0.628 421 A CB -1.163 17.765 19.000 -0.120 0.000 0.814 421 A HN 0.530 nan 8.150 nan 0.000 0.444 422 T N -0.464 114.033 114.554 -0.095 0.000 2.708 422 T HA -0.124 4.226 4.350 0.000 0.000 0.266 422 T C 2.095 176.774 174.700 -0.035 0.000 1.037 422 T CA 1.575 63.642 62.100 -0.055 0.000 1.146 422 T CB -0.200 68.646 68.868 -0.037 0.000 0.865 422 T HN 0.503 nan 8.240 nan 0.000 0.435 423 R N 1.145 121.637 120.500 -0.015 0.000 2.115 423 R HA 0.006 4.346 4.340 0.000 0.000 0.226 423 R C 2.606 178.935 176.300 0.047 0.000 1.100 423 R CA 1.449 57.607 56.100 0.096 0.000 0.980 423 R CB -0.129 30.311 30.300 0.234 0.000 0.875 423 R HN 0.431 nan 8.270 nan 0.000 0.445 424 S N -0.016 115.540 115.700 -0.240 0.000 2.556 424 S HA 0.101 4.571 4.470 0.000 0.000 0.216 424 S C 0.151 174.585 174.600 -0.276 0.000 0.970 424 S CA -0.464 57.383 58.200 -0.587 0.000 0.912 424 S CB 0.113 62.728 63.200 -0.975 0.000 0.790 424 S HN 0.203 nan 8.310 nan 0.000 0.504 425 R N 1.321 121.734 120.500 -0.145 0.000 3.205 425 R HA -0.168 4.172 4.340 0.000 0.000 0.249 425 R C -0.275 175.971 176.300 -0.090 0.000 0.937 425 R CA 0.988 57.036 56.100 -0.085 0.000 0.641 425 R CB -1.977 28.295 30.300 -0.046 0.000 1.114 425 R HN 0.863 nan 8.270 nan 0.000 0.451 426 R N -0.847 119.589 120.500 -0.105 0.000 2.752 426 R HA 0.522 4.862 4.340 0.000 0.000 0.271 426 R C -1.120 175.127 176.300 -0.089 0.000 1.026 426 R CA -1.267 54.774 56.100 -0.099 0.000 0.901 426 R CB 1.494 31.719 30.300 -0.124 0.000 1.243 426 R HN 0.132 nan 8.270 nan 0.000 0.463 427 R N 1.887 122.338 120.500 -0.083 0.000 2.207 427 R HA 0.352 4.692 4.340 0.000 0.000 0.334 427 R C -0.669 175.582 176.300 -0.081 0.000 1.013 427 R CA -0.507 55.560 56.100 -0.054 0.000 0.858 427 R CB 0.743 31.034 30.300 -0.014 0.000 1.094 427 R HN 0.547 nan 8.270 nan 0.000 0.457 428 L N 5.369 126.556 121.223 -0.061 0.000 2.349 428 L HA 0.306 4.646 4.340 0.000 0.000 0.275 428 L C 0.418 177.289 176.870 0.003 0.000 1.115 428 L CA -0.235 54.571 54.840 -0.056 0.000 0.820 428 L CB 1.294 43.320 42.059 -0.055 0.000 1.135 428 L HN 0.508 nan 8.230 nan 0.000 0.445 429 M N 4.833 124.434 119.600 0.000 0.000 2.156 429 M HA 0.330 4.810 4.480 0.000 0.000 0.345 429 M C -0.834 175.491 176.300 0.041 0.000 1.398 429 M CA -0.042 55.304 55.300 0.077 0.000 1.148 429 M CB 0.656 33.285 32.600 0.049 0.000 1.663 429 M HN 0.296 nan 8.290 nan 0.000 0.464 430 I N 4.031 124.589 120.570 -0.020 0.000 2.382 430 I HA 0.363 4.533 4.170 0.000 0.000 0.286 430 I C -0.025 176.010 176.117 -0.137 0.000 1.002 430 I CA -0.363 60.916 61.300 -0.035 0.000 1.135 430 I CB 1.557 39.534 38.000 -0.039 0.000 1.288 430 I HN 0.716 nan 8.210 nan 0.000 0.448 431 R N 6.235 126.688 120.500 -0.079 0.000 2.196 431 R HA 0.399 4.740 4.340 0.000 0.000 0.340 431 R C -1.145 175.095 176.300 -0.098 0.000 1.043 431 R CA -0.706 55.331 56.100 -0.105 0.000 0.883 431 R CB 0.858 31.133 30.300 -0.041 0.000 1.078 431 R HN 0.455 nan 8.270 nan 0.000 0.462 432 L N 6.816 127.952 121.223 -0.145 0.000 2.265 432 L HA 0.339 4.679 4.340 0.000 0.000 0.288 432 L C -0.682 176.249 176.870 0.101 0.000 1.058 432 L CA -0.263 54.514 54.840 -0.105 0.000 0.809 432 L CB 1.453 43.347 42.059 -0.275 0.000 1.179 432 L HN 0.464 nan 8.230 nan 0.000 0.429 433 V N 2.300 122.285 119.914 0.119 0.000 3.126 433 V HA 0.617 4.738 4.120 0.000 0.000 0.314 433 V C 0.746 176.958 176.094 0.198 0.000 1.138 433 V CA -0.655 61.748 62.300 0.173 0.000 1.034 433 V CB 1.794 33.608 31.823 -0.015 0.000 1.075 433 V HN 0.787 nan 8.190 nan 0.000 0.442 434 K N 1.400 121.850 120.400 0.084 0.000 2.029 434 K HA 0.553 4.873 4.320 0.000 0.000 0.205 434 K C 0.759 177.106 176.600 -0.422 0.000 1.042 434 K CA 1.208 57.492 56.287 -0.004 0.000 0.949 434 K CB -0.093 32.381 32.500 -0.044 0.000 0.740 434 K HN 1.364 nan 8.250 nan 0.000 0.442 435 G N -1.251 107.232 108.800 -0.529 0.000 2.318 435 G HA2 0.307 4.267 3.960 0.000 0.000 0.302 435 G HA3 0.307 4.267 3.960 0.000 0.000 0.302 435 G C -0.640 174.051 174.900 -0.349 0.000 1.633 435 G CA -0.321 44.228 45.100 -0.919 0.000 0.965 435 G HN 0.133 nan 8.290 nan 0.000 0.698 436 A N -0.126 122.636 122.820 -0.096 0.000 2.343 436 A HA 0.535 4.855 4.320 0.000 0.000 0.223 436 A C 0.718 178.196 177.584 -0.176 0.000 1.214 436 A CA 0.642 52.549 52.037 -0.216 0.000 0.900 436 A CB 0.080 18.774 19.000 -0.511 0.000 0.942 436 A HN 0.871 nan 8.150 nan 0.000 0.507 437 Y N -2.919 117.580 120.300 0.332 0.000 2.681 437 Y HA 0.180 4.730 4.550 0.000 0.000 0.267 437 Y C 1.179 177.251 175.900 0.287 0.000 1.166 437 Y CA -1.507 56.754 58.100 0.270 0.000 1.209 437 Y CB -0.540 38.049 38.460 0.215 0.000 1.161 437 Y HN 0.546 nan 8.280 nan 0.000 0.534 438 W N 1.687 123.193 121.300 0.344 0.000 2.335 438 W HA -0.202 4.458 4.660 0.000 0.000 0.311 438 W C 1.170 177.711 176.519 0.037 0.000 1.213 438 W CA 2.444 59.872 57.345 0.138 0.000 1.274 438 W CB -0.115 29.456 29.460 0.186 0.000 1.148 438 W HN 0.183 nan 8.180 nan 0.000 0.498 439 D N -0.616 119.901 120.400 0.195 0.000 2.104 439 D HA -0.227 4.413 4.640 0.000 0.000 0.194 439 D C 2.334 178.523 176.300 -0.185 0.000 0.994 439 D CA 2.462 56.423 54.000 -0.065 0.000 0.830 439 D CB -0.475 40.395 40.800 0.117 0.000 0.959 439 D HN 0.040 nan 8.370 nan 0.000 0.452 440 S N 0.210 115.886 115.700 -0.040 0.000 2.382 440 S HA -0.136 4.335 4.470 0.000 0.000 0.228 440 S C 1.736 176.285 174.600 -0.085 0.000 1.027 440 S CA 0.723 58.910 58.200 -0.022 0.000 0.991 440 S CB -0.176 63.081 63.200 0.095 0.000 0.823 440 S HN 0.255 nan 8.310 nan 0.000 0.469 441 E N 1.108 121.230 120.200 -0.131 0.000 2.077 441 E HA -0.096 4.254 4.350 0.000 0.000 0.193 441 E C 2.058 178.521 176.600 -0.228 0.000 0.989 441 E CA 0.777 57.069 56.400 -0.179 0.000 0.800 441 E CB -0.309 29.235 29.700 -0.260 0.000 0.746 441 E HN 0.398 nan 8.360 nan 0.000 0.452 442 I N 1.323 121.622 120.570 -0.451 0.000 2.202 442 I HA -0.227 3.943 4.170 0.000 0.000 0.242 442 I C 2.201 178.230 176.117 -0.146 0.000 1.091 442 I CA 1.233 62.285 61.300 -0.413 0.000 1.368 442 I CB -0.825 36.653 38.000 -0.870 0.000 1.058 442 I HN 0.064 nan 8.210 nan 0.000 0.410 443 K N 0.236 120.533 120.400 -0.172 0.000 2.026 443 K HA -0.218 4.102 4.320 0.000 0.000 0.208 443 K C 2.224 178.792 176.600 -0.052 0.000 1.048 443 K CA 1.323 57.558 56.287 -0.086 0.000 0.929 443 K CB -0.184 32.272 32.500 -0.074 0.000 0.713 443 K HN 0.014 nan 8.250 nan 0.000 0.439 444 R N 1.367 121.833 120.500 -0.057 0.000 2.083 444 R HA -0.123 4.217 4.340 0.000 0.000 0.237 444 R C 1.970 178.236 176.300 -0.057 0.000 1.137 444 R CA 1.988 58.060 56.100 -0.047 0.000 0.951 444 R CB -0.801 29.472 30.300 -0.044 0.000 0.851 444 R HN 0.214 nan 8.270 nan 0.000 0.434 445 A N -0.030 122.761 122.820 -0.048 0.000 1.969 445 A HA -0.146 4.175 4.320 0.000 0.000 0.218 445 A C 2.052 179.560 177.584 -0.126 0.000 1.169 445 A CA 1.463 53.438 52.037 -0.103 0.000 0.635 445 A CB -0.390 18.566 19.000 -0.073 0.000 0.810 445 A HN 0.558 nan 8.150 nan 0.000 0.445 446 Q N -1.245 118.536 119.800 -0.032 0.000 2.245 446 Q HA 0.042 4.382 4.340 0.000 0.000 0.201 446 Q C 2.021 177.993 176.000 -0.047 0.000 0.955 446 Q CA 1.183 56.971 55.803 -0.025 0.000 0.870 446 Q CB -0.122 28.636 28.738 0.033 0.000 0.945 446 Q HN 0.725 nan 8.270 nan 0.000 0.461 447 M N 0.185 119.757 119.600 -0.047 0.000 2.288 447 M HA -0.094 4.386 4.480 0.000 0.000 0.266 447 M C 0.628 176.893 176.300 -0.057 0.000 1.072 447 M CA 0.904 56.178 55.300 -0.044 0.000 1.132 447 M CB 0.213 32.792 32.600 -0.035 0.000 1.386 447 M HN -0.001 nan 8.290 nan 0.000 0.432 448 D N 0.311 120.665 120.400 -0.077 0.000 2.349 448 D HA 0.070 4.711 4.640 0.000 0.000 0.224 448 D C 1.167 177.406 176.300 -0.102 0.000 1.029 448 D CA 0.622 54.569 54.000 -0.088 0.000 0.879 448 D CB -0.348 40.390 40.800 -0.103 0.000 0.906 448 D HN 0.455 nan 8.370 nan 0.000 0.528 449 G N 1.279 110.013 108.800 -0.109 0.000 2.379 449 G HA2 -0.308 3.653 3.960 0.000 0.000 0.297 449 G HA3 -0.308 3.653 3.960 0.000 0.000 0.297 449 G C 0.342 175.159 174.900 -0.138 0.000 1.004 449 G CA 0.270 45.302 45.100 -0.114 0.000 0.921 449 G HN 0.310 nan 8.290 nan 0.000 0.511 450 L N -1.084 120.028 121.223 -0.185 0.000 2.567 450 L HA 0.345 4.685 4.340 0.000 0.000 0.238 450 L C 2.121 178.864 176.870 -0.212 0.000 1.168 450 L CA 0.024 54.747 54.840 -0.194 0.000 0.817 450 L CB 0.297 42.220 42.059 -0.227 0.000 1.409 450 L HN 0.380 nan 8.230 nan 0.000 0.502 451 E N -1.189 118.899 120.200 -0.187 0.000 2.409 451 E HA 0.184 4.534 4.350 0.000 0.000 0.198 451 E C 0.496 176.986 176.600 -0.183 0.000 1.024 451 E CA 0.396 56.704 56.400 -0.153 0.000 0.861 451 E CB -0.324 29.309 29.700 -0.111 0.000 0.788 451 E HN 0.899 nan 8.360 nan 0.000 0.521 452 G N -1.354 107.280 108.800 -0.277 0.000 2.430 452 G HA2 0.450 4.410 3.960 0.000 0.000 0.300 452 G HA3 0.450 4.410 3.960 0.000 0.000 0.300 452 G C -1.664 172.975 174.900 -0.435 0.000 1.330 452 G CA -0.831 44.086 45.100 -0.306 0.000 0.813 452 G HN 0.184 nan 8.290 nan 0.000 0.487 453 Y N 0.510 120.769 120.300 -0.069 0.000 2.361 453 Y HA 0.459 5.009 4.550 0.000 0.000 0.332 453 Y C -1.155 174.693 175.900 -0.087 0.000 1.101 453 Y CA -1.856 56.188 58.100 -0.093 0.000 1.137 453 Y CB 2.451 40.862 38.460 -0.081 0.000 1.207 453 Y HN 0.312 nan 8.280 nan 0.000 0.463 454 P HA -0.036 nan 4.420 nan 0.000 0.241 454 P C -0.158 177.127 177.300 -0.026 0.000 1.191 454 P CA 0.733 63.893 63.100 0.099 0.000 0.771 454 P CB 0.334 32.167 31.700 0.222 0.000 0.929 455 V N -4.064 115.805 119.914 -0.075 0.000 3.046 455 V HA 0.509 4.629 4.120 0.000 0.000 0.316 455 V C -0.185 175.860 176.094 -0.082 0.000 1.104 455 V CA -1.722 60.482 62.300 -0.160 0.000 1.006 455 V CB 0.812 32.458 31.823 -0.295 0.000 1.058 455 V HN -0.180 nan 8.190 nan 0.000 0.440 456 Y N 0.902 121.350 120.300 0.247 0.000 2.426 456 Y HA 0.387 4.937 4.550 0.000 0.000 0.344 456 Y C 1.994 178.099 175.900 0.343 0.000 1.256 456 Y CA 0.730 59.015 58.100 0.308 0.000 1.451 456 Y CB 1.045 39.721 38.460 0.360 0.000 1.342 456 Y HN 0.882 nan 8.280 nan 0.000 0.600 457 T N -2.671 112.155 114.554 0.454 0.000 2.971 457 T HA 0.324 4.674 4.350 0.000 0.000 0.252 457 T C 0.374 175.219 174.700 0.242 0.000 1.022 457 T CA -0.326 61.981 62.100 0.344 0.000 0.980 457 T CB 0.154 69.121 68.868 0.164 0.000 1.044 457 T HN 0.434 nan 8.240 nan 0.000 0.501 458 R N 1.138 121.688 120.500 0.083 0.000 2.460 458 R HA 0.462 4.802 4.340 0.000 0.000 0.303 458 R C 1.056 177.197 176.300 -0.266 0.000 0.968 458 R CA -0.830 55.134 56.100 -0.227 0.000 0.889 458 R CB 1.467 31.306 30.300 -0.768 0.000 1.123 458 R HN -0.073 nan 8.270 nan 0.000 0.455 459 K N 2.190 122.435 120.400 -0.259 0.000 2.097 459 K HA -0.106 4.214 4.320 0.000 0.000 0.206 459 K C 1.577 178.083 176.600 -0.156 0.000 1.049 459 K CA 1.386 57.540 56.287 -0.223 0.000 0.933 459 K CB 0.072 32.429 32.500 -0.238 0.000 0.717 459 K HN 0.440 nan 8.250 nan 0.000 0.442 460 V N 1.214 121.002 119.914 -0.210 0.000 2.568 460 V HA -0.239 3.881 4.120 0.000 0.000 0.253 460 V C 1.808 177.890 176.094 -0.020 0.000 1.072 460 V CA 1.630 63.852 62.300 -0.130 0.000 1.084 460 V CB -0.498 31.242 31.823 -0.140 0.000 0.676 460 V HN 0.276 nan 8.190 nan 0.000 0.469 461 Y N 0.510 120.749 120.300 -0.102 0.000 2.314 461 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 461 Y C 2.775 178.460 175.900 -0.357 0.000 1.129 461 Y CA 1.307 59.249 58.100 -0.263 0.000 1.201 461 Y CB -1.661 36.602 38.460 -0.329 0.000 0.999 461 Y HN 0.241 nan 8.280 nan 0.000 0.541 462 T N 0.041 114.605 114.554 0.016 0.000 2.746 462 T HA -0.155 4.195 4.350 0.000 0.000 0.267 462 T C 1.397 176.158 174.700 0.102 0.000 1.039 462 T CA 1.666 63.844 62.100 0.128 0.000 1.142 462 T CB -0.329 68.668 68.868 0.215 0.000 0.866 462 T HN 0.269 nan 8.240 nan 0.000 0.444 463 D N 0.793 121.219 120.400 0.043 0.000 2.123 463 D HA -0.071 4.569 4.640 0.000 0.000 0.196 463 D C 2.212 178.570 176.300 0.098 0.000 0.992 463 D CA 0.708 54.736 54.000 0.047 0.000 0.833 463 D CB -0.528 40.272 40.800 0.001 0.000 0.954 463 D HN 0.211 nan 8.370 nan 0.000 0.455 464 V N 0.542 120.490 119.914 0.057 0.000 2.358 464 V HA -0.199 3.921 4.120 0.000 0.000 0.246 464 V C 2.589 178.716 176.094 0.054 0.000 1.047 464 V CA 1.760 64.088 62.300 0.048 0.000 1.035 464 V CB -0.482 31.350 31.823 0.014 0.000 0.658 464 V HN 0.201 nan 8.190 nan 0.000 0.452 465 S N -1.144 114.572 115.700 0.028 0.000 2.368 465 S HA -0.269 4.201 4.470 0.000 0.000 0.225 465 S C 2.002 176.700 174.600 0.163 0.000 1.030 465 S CA 1.872 60.129 58.200 0.093 0.000 0.999 465 S CB -0.470 62.825 63.200 0.158 0.000 0.844 465 S HN 0.664 nan 8.310 nan 0.000 0.459 466 Y N 1.661 122.003 120.300 0.070 0.000 2.181 466 Y HA -0.056 4.494 4.550 0.000 0.000 0.288 466 Y C 1.959 177.890 175.900 0.052 0.000 1.146 466 Y CA 1.812 59.957 58.100 0.075 0.000 1.164 466 Y CB -0.190 38.306 38.460 0.059 0.000 0.982 466 Y HN 0.256 nan 8.280 nan 0.000 0.515 467 L N -0.800 120.572 121.223 0.249 0.000 2.027 467 L HA -0.193 4.147 4.340 0.000 0.000 0.206 467 L C 2.797 179.693 176.870 0.044 0.000 1.074 467 L CA 1.033 55.950 54.840 0.129 0.000 0.745 467 L CB -1.042 41.089 42.059 0.119 0.000 0.898 467 L HN 0.284 nan 8.230 nan 0.000 0.433 468 A N -0.633 122.218 122.820 0.052 0.000 1.908 468 A HA -0.239 4.081 4.320 0.000 0.000 0.218 468 A C 2.406 180.001 177.584 0.019 0.000 1.181 468 A CA 1.987 54.044 52.037 0.033 0.000 0.627 468 A CB -1.186 17.840 19.000 0.043 0.000 0.818 468 A HN 0.540 nan 8.150 nan 0.000 0.445 469 C N -1.159 118.147 119.300 0.010 0.000 2.440 469 C HA 0.105 4.565 4.460 0.000 0.000 0.278 469 C C 3.320 178.296 174.990 -0.023 0.000 1.295 469 C CA 0.591 59.602 59.018 -0.012 0.000 1.738 469 C CB -1.345 26.372 27.740 -0.038 0.000 1.987 469 C HN 0.709 nan 8.230 nan 0.000 0.492 470 A N 0.775 123.564 122.820 -0.052 0.000 1.908 470 A HA -0.230 4.090 4.320 0.000 0.000 0.218 470 A C 2.177 179.774 177.584 0.022 0.000 1.181 470 A CA 1.757 53.814 52.037 0.032 0.000 0.627 470 A CB -0.478 18.405 19.000 -0.196 0.000 0.818 470 A HN 0.690 nan 8.150 nan 0.000 0.445 471 K N -0.226 120.162 120.400 -0.022 0.000 2.032 471 K HA -0.172 4.148 4.320 0.000 0.000 0.209 471 K C 2.106 178.709 176.600 0.004 0.000 1.048 471 K CA 1.759 58.036 56.287 -0.017 0.000 0.927 471 K CB -0.248 32.244 32.500 -0.014 0.000 0.712 471 K HN 0.463 nan 8.250 nan 0.000 0.441 472 K N 0.912 121.319 120.400 0.011 0.000 2.074 472 K HA -0.137 4.184 4.320 0.000 0.000 0.209 472 K C 2.198 178.806 176.600 0.013 0.000 1.048 472 K CA 1.294 57.589 56.287 0.014 0.000 0.926 472 K CB -0.202 32.308 32.500 0.018 0.000 0.713 472 K HN 0.089 nan 8.250 nan 0.000 0.444 473 L N 0.639 121.874 121.223 0.019 0.000 2.027 473 L HA -0.171 4.169 4.340 0.000 0.000 0.206 473 L C 2.290 179.170 176.870 0.018 0.000 1.074 473 L CA 1.046 55.888 54.840 0.004 0.000 0.745 473 L CB -0.370 41.673 42.059 -0.027 0.000 0.898 473 L HN 0.180 nan 8.230 nan 0.000 0.433 474 L N -0.372 120.881 121.223 0.051 0.000 2.362 474 L HA -0.122 4.218 4.340 0.000 0.000 0.219 474 L C 2.642 179.526 176.870 0.024 0.000 1.134 474 L CA 0.621 55.483 54.840 0.037 0.000 0.807 474 L CB -0.517 41.544 42.059 0.004 0.000 0.927 474 L HN 0.223 nan 8.230 nan 0.000 0.447 475 A N -0.216 122.614 122.820 0.017 0.000 2.119 475 A HA 0.001 4.321 4.320 0.000 0.000 0.217 475 A C 1.255 178.850 177.584 0.019 0.000 1.153 475 A CA 1.126 53.173 52.037 0.016 0.000 0.692 475 A CB -0.262 18.745 19.000 0.010 0.000 0.799 475 A HN 0.257 nan 8.150 nan 0.000 0.458 476 V N -3.834 116.092 119.914 0.020 0.000 2.454 476 V HA 0.317 4.437 4.120 0.000 0.000 0.255 476 V C -2.076 174.036 176.094 0.031 0.000 1.009 476 V CA -1.185 61.126 62.300 0.018 0.000 1.149 476 V CB 0.695 32.520 31.823 0.004 0.000 1.418 476 V HN 0.142 nan 8.190 nan 0.000 0.567 477 P HA -0.121 nan 4.420 nan 0.000 0.222 477 P C 1.303 178.649 177.300 0.078 0.000 1.147 477 P CA 1.472 64.626 63.100 0.090 0.000 0.790 477 P CB 0.101 31.890 31.700 0.147 0.000 0.780 478 N N 0.350 119.076 118.700 0.043 0.000 2.331 478 N HA -0.088 4.653 4.740 0.000 0.000 0.180 478 N C 1.624 177.140 175.510 0.011 0.000 1.019 478 N CA 1.003 54.066 53.050 0.021 0.000 0.881 478 N CB -1.093 37.396 38.487 0.003 0.000 0.972 478 N HN 0.269 nan 8.380 nan 0.000 0.435 479 L N -0.627 120.601 121.223 0.008 0.000 2.470 479 L HA 0.416 4.756 4.340 0.000 0.000 0.219 479 L C 0.499 177.366 176.870 -0.006 0.000 1.071 479 L CA 0.284 55.115 54.840 -0.014 0.000 0.850 479 L CB 0.355 42.398 42.059 -0.027 0.000 1.040 479 L HN -0.031 nan 8.230 nan 0.000 0.475 480 I N -1.145 119.439 120.570 0.023 0.000 2.569 480 I HA 0.179 4.349 4.170 0.000 0.000 0.290 480 I C -1.456 174.719 176.117 0.097 0.000 1.088 480 I CA -0.724 60.593 61.300 0.028 0.000 1.047 480 I CB 2.741 40.731 38.000 -0.017 0.000 1.237 480 I HN -0.152 nan 8.210 nan 0.000 0.421 481 Y N 9.109 129.393 120.300 -0.027 0.000 2.454 481 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 481 Y C -2.541 173.300 175.900 -0.097 0.000 0.970 481 Y CA -2.860 55.233 58.100 -0.011 0.000 1.204 481 Y CB 0.893 39.409 38.460 0.092 0.000 1.122 481 Y HN 0.259 nan 8.280 nan 0.000 0.514 482 P HA 0.241 nan 4.420 nan 0.000 0.285 482 P C -1.529 175.188 177.300 -0.972 0.000 1.259 482 P CA -0.293 62.349 63.100 -0.763 0.000 0.794 482 P CB 0.946 32.121 31.700 -0.876 0.000 0.940 483 Q N 2.247 121.565 119.800 -0.803 0.000 2.401 483 Q HA 0.401 4.741 4.340 0.000 0.000 0.260 483 Q C -1.086 174.687 176.000 -0.378 0.000 1.034 483 Q CA -0.221 55.286 55.803 -0.493 0.000 0.737 483 Q CB 0.901 29.490 28.738 -0.248 0.000 1.227 483 Q HN 0.420 nan 8.270 nan 0.000 0.488 484 F N 1.710 121.664 119.950 0.007 0.000 2.334 484 F HA 0.410 4.938 4.527 0.000 0.000 0.365 484 F C 0.602 176.566 175.800 0.273 0.000 1.124 484 F CA -0.817 57.278 58.000 0.159 0.000 1.166 484 F CB 0.852 39.956 39.000 0.172 0.000 1.355 484 F HN 0.489 nan 8.300 nan 0.000 0.532 485 A N 3.262 126.284 122.820 0.337 0.000 2.347 485 A HA 0.586 4.906 4.320 0.000 0.000 0.287 485 A C 0.211 177.850 177.584 0.092 0.000 1.199 485 A CA 0.049 52.188 52.037 0.171 0.000 0.851 485 A CB 0.431 19.469 19.000 0.064 0.000 1.118 485 A HN 0.627 nan 8.150 nan 0.000 0.525 486 T N 1.299 115.836 114.554 -0.029 0.000 2.907 486 T HA 0.398 4.748 4.350 0.000 0.000 0.344 486 T C -0.383 174.187 174.700 -0.218 0.000 1.675 486 T CA -0.493 61.468 62.100 -0.232 0.000 1.076 486 T CB 0.558 69.292 68.868 -0.223 0.000 1.483 486 T HN 0.702 nan 8.240 nan 0.000 0.487 487 H N 1.474 120.516 119.070 -0.047 0.000 2.672 487 H HA 0.374 4.930 4.556 0.000 0.000 0.277 487 H C 0.581 175.683 175.328 -0.377 0.000 1.074 487 H CA -0.552 55.448 56.048 -0.080 0.000 1.173 487 H CB 0.460 30.239 29.762 0.028 0.000 1.558 487 H HN 0.273 nan 8.280 nan 0.000 0.539 488 N N 1.342 119.751 118.700 -0.485 0.000 2.419 488 N HA 0.119 4.859 4.740 0.000 0.000 0.264 488 N C 0.926 175.868 175.510 -0.946 0.000 1.031 488 N CA 0.110 52.529 53.050 -1.052 0.000 0.951 488 N CB 1.451 39.590 38.487 -0.580 0.000 1.101 488 N HN 0.282 nan 8.380 nan 0.000 0.488 489 A N 3.932 125.972 122.820 -1.301 0.000 1.972 489 A HA -0.182 4.138 4.320 0.000 0.000 0.219 489 A C 1.982 179.340 177.584 -0.376 0.000 1.169 489 A CA 1.151 52.816 52.037 -0.619 0.000 0.635 489 A CB -0.822 17.994 19.000 -0.305 0.000 0.810 489 A HN 0.920 nan 8.150 nan 0.000 0.446 490 H N 0.067 118.927 119.070 -0.349 0.000 2.326 490 H HA -0.096 4.460 4.556 0.000 0.000 0.301 490 H C 1.968 177.191 175.328 -0.177 0.000 1.081 490 H CA 2.038 57.980 56.048 -0.176 0.000 1.334 490 H CB -0.263 29.451 29.762 -0.080 0.000 1.385 490 H HN 0.412 nan 8.280 nan 0.000 0.504 491 T N 2.225 116.621 114.554 -0.265 0.000 2.684 491 T HA -0.171 4.179 4.350 0.000 0.000 0.267 491 T C 2.281 176.843 174.700 -0.231 0.000 1.036 491 T CA 1.362 63.308 62.100 -0.256 0.000 1.148 491 T CB -0.533 68.133 68.868 -0.337 0.000 0.863 491 T HN 0.288 nan 8.240 nan 0.000 0.436 492 L N 0.595 121.655 121.223 -0.272 0.000 2.017 492 L HA -0.096 4.244 4.340 0.000 0.000 0.208 492 L C 2.750 179.534 176.870 -0.144 0.000 1.073 492 L CA 1.665 56.364 54.840 -0.235 0.000 0.745 492 L CB -0.566 41.170 42.059 -0.538 0.000 0.894 492 L HN 0.290 nan 8.230 nan 0.000 0.432 493 A N -0.368 122.302 122.820 -0.250 0.000 1.933 493 A HA -0.131 4.189 4.320 0.000 0.000 0.218 493 A C 2.386 179.905 177.584 -0.108 0.000 1.175 493 A CA 1.583 53.520 52.037 -0.167 0.000 0.628 493 A CB -0.851 18.026 19.000 -0.204 0.000 0.814 493 A HN 0.598 nan 8.150 nan 0.000 0.444 494 A N -0.469 122.180 122.820 -0.284 0.000 1.930 494 A HA 0.021 4.341 4.320 0.000 0.000 0.217 494 A C 1.947 179.440 177.584 -0.152 0.000 1.175 494 A CA 1.543 53.436 52.037 -0.239 0.000 0.627 494 A CB -0.477 18.307 19.000 -0.360 0.000 0.815 494 A HN 0.374 nan 8.150 nan 0.000 0.443 495 I N -1.611 118.859 120.570 -0.166 0.000 2.179 495 I HA -0.205 3.965 4.170 0.000 0.000 0.242 495 I C 2.275 178.253 176.117 -0.230 0.000 1.088 495 I CA 1.246 62.344 61.300 -0.338 0.000 1.357 495 I CB -0.900 36.803 38.000 -0.495 0.000 1.051 495 I HN 0.546 nan 8.210 nan 0.000 0.409 496 Y N 1.180 121.453 120.300 -0.045 0.000 2.114 496 Y HA -0.339 4.212 4.550 0.000 0.000 0.282 496 Y C 2.514 178.402 175.900 -0.020 0.000 1.165 496 Y CA 1.833 59.973 58.100 0.066 0.000 1.148 496 Y CB -0.091 38.461 38.460 0.154 0.000 0.972 496 Y HN 0.200 nan 8.280 nan 0.000 0.504 497 Q N 0.132 119.948 119.800 0.026 0.000 2.083 497 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 497 Q C 2.450 178.383 176.000 -0.111 0.000 0.969 497 Q CA 1.477 57.249 55.803 -0.052 0.000 0.838 497 Q CB -0.513 28.237 28.738 0.021 0.000 0.900 497 Q HN 0.566 nan 8.270 nan 0.000 0.436 498 L N 0.257 121.399 121.223 -0.135 0.000 2.201 498 L HA -0.077 4.263 4.340 0.000 0.000 0.212 498 L C 2.164 178.937 176.870 -0.161 0.000 1.105 498 L CA 0.781 55.537 54.840 -0.141 0.000 0.775 498 L CB -0.428 41.529 42.059 -0.170 0.000 0.913 498 L HN 0.086 nan 8.230 nan 0.000 0.440 499 A N -0.227 122.455 122.820 -0.229 0.000 2.119 499 A HA 0.283 4.603 4.320 0.000 0.000 0.217 499 A C 1.377 178.921 177.584 -0.068 0.000 1.153 499 A CA 0.909 52.833 52.037 -0.189 0.000 0.692 499 A CB -0.563 18.264 19.000 -0.288 0.000 0.799 499 A HN 0.486 nan 8.150 nan 0.000 0.458 500 G N -1.242 107.503 108.800 -0.092 0.000 2.725 500 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 500 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 500 G C -0.454 174.421 174.900 -0.042 0.000 1.357 500 G CA -0.178 44.890 45.100 -0.053 0.000 0.866 500 G HN 0.666 nan 8.290 nan 0.000 0.548 501 Q N 0.231 120.026 119.800 -0.009 0.000 2.382 501 Q HA 0.512 4.852 4.340 0.000 0.000 0.229 501 Q C 0.701 176.736 176.000 0.058 0.000 1.006 501 Q CA 0.237 56.047 55.803 0.012 0.000 0.916 501 Q CB 0.323 29.071 28.738 0.016 0.000 1.235 501 Q HN 0.830 nan 8.270 nan 0.000 0.512 502 N N -0.487 118.261 118.700 0.081 0.000 2.771 502 N HA -0.245 4.495 4.740 0.000 0.000 0.249 502 N C -1.295 174.320 175.510 0.175 0.000 1.069 502 N CA -0.014 53.105 53.050 0.115 0.000 0.688 502 N CB -1.550 36.989 38.487 0.087 0.000 0.928 502 N HN 0.502 nan 8.380 nan 0.000 0.551 503 Y N 2.112 122.435 120.300 0.039 0.000 2.805 503 Y HA 0.157 4.707 4.550 0.000 0.000 0.337 503 Y C 0.240 176.180 175.900 0.066 0.000 1.252 503 Y CA 0.236 58.326 58.100 -0.017 0.000 1.515 503 Y CB 0.301 38.723 38.460 -0.064 0.000 1.305 503 Y HN 0.225 nan 8.280 nan 0.000 0.600 504 Y N 4.290 123.940 120.300 -1.082 0.000 2.492 504 Y HA 0.476 5.026 4.550 0.000 0.000 0.346 504 Y C -2.509 172.688 175.900 -1.170 0.000 0.997 504 Y CA -3.124 54.484 58.100 -0.820 0.000 1.025 504 Y CB 1.200 39.423 38.460 -0.395 0.000 1.263 504 Y HN 0.323 nan 8.280 nan 0.000 0.454 505 P HA -0.174 nan 4.420 nan 0.000 0.218 505 P C 1.443 178.550 177.300 -0.321 0.000 1.154 505 P CA 2.940 65.859 63.100 -0.303 0.000 0.872 505 P CB 0.043 31.690 31.700 -0.088 0.000 0.790 506 G N -0.919 107.680 108.800 -0.336 0.000 2.956 506 G HA2 -0.161 3.799 3.960 0.000 0.000 0.207 506 G HA3 -0.161 3.799 3.960 0.000 0.000 0.207 506 G C 1.404 176.174 174.900 -0.216 0.000 1.162 506 G CA -0.048 44.814 45.100 -0.397 0.000 0.796 506 G HN 0.315 nan 8.290 nan 0.000 0.527 507 Q N -0.366 119.011 119.800 -0.704 0.000 2.049 507 Q HA 0.088 4.428 4.340 0.000 0.000 0.198 507 Q C 0.395 176.385 176.000 -0.017 0.000 0.971 507 Q CA 0.807 56.218 55.803 -0.653 0.000 0.833 507 Q CB 0.030 28.107 28.738 -1.103 0.000 0.896 507 Q HN 0.617 nan 8.270 nan 0.000 0.434 508 Y N -2.234 117.995 120.300 -0.119 0.000 2.774 508 Y HA 0.381 4.932 4.550 0.000 0.000 0.346 508 Y C -1.906 173.864 175.900 -0.217 0.000 1.222 508 Y CA -1.242 56.635 58.100 -0.371 0.000 1.088 508 Y CB 0.485 38.820 38.460 -0.208 0.000 1.354 508 Y HN 0.115 nan 8.280 nan 0.000 0.455 509 E N 1.185 121.204 120.200 -0.302 0.000 2.433 509 E HA 0.630 4.980 4.350 0.000 0.000 0.273 509 E C -1.897 174.663 176.600 -0.067 0.000 0.950 509 E CA -1.007 55.278 56.400 -0.191 0.000 0.796 509 E CB 2.732 32.429 29.700 -0.005 0.000 1.330 509 E HN 0.480 nan 8.360 nan 0.000 0.455 510 F N 0.147 120.182 119.950 0.142 0.000 2.411 510 F HA 0.407 4.934 4.527 0.000 0.000 0.324 510 F C 0.623 176.377 175.800 -0.077 0.000 1.086 510 F CA -0.510 57.566 58.000 0.127 0.000 1.028 510 F CB 1.658 40.748 39.000 0.150 0.000 1.284 510 F HN 0.280 nan 8.300 nan 0.000 0.501 511 Q N 0.718 120.586 119.800 0.112 0.000 2.456 511 Q HA 0.637 4.977 4.340 0.000 0.000 0.284 511 Q C -1.491 174.460 176.000 -0.081 0.000 1.061 511 Q CA -0.984 54.804 55.803 -0.024 0.000 0.799 511 Q CB 2.856 31.622 28.738 0.046 0.000 1.445 511 Q HN 0.884 nan 8.270 nan 0.000 0.411 512 C N -0.982 118.309 119.300 -0.015 0.000 3.288 512 C HA 0.735 5.195 4.460 0.000 0.000 0.318 512 C C -1.200 173.980 174.990 0.316 0.000 1.356 512 C CA -0.956 58.178 59.018 0.194 0.000 1.359 512 C CB 0.403 28.283 27.740 0.233 0.000 1.688 512 C HN 0.866 nan 8.230 nan 0.000 0.467 513 L N 2.032 123.586 121.223 0.552 0.000 2.325 513 L HA 0.401 4.741 4.340 0.000 0.000 0.279 513 L C 0.442 177.518 176.870 0.344 0.000 1.054 513 L CA -0.273 54.817 54.840 0.417 0.000 0.804 513 L CB 0.709 42.995 42.059 0.378 0.000 1.200 513 L HN 0.892 nan 8.230 nan 0.000 0.436 514 H N 1.948 121.188 119.070 0.284 0.000 3.001 514 H HA 0.205 4.761 4.556 0.000 0.000 0.334 514 H C 1.029 176.502 175.328 0.240 0.000 1.034 514 H CA 0.742 56.913 56.048 0.205 0.000 1.420 514 H CB 0.795 30.685 29.762 0.212 0.000 1.405 514 H HN 0.741 nan 8.280 nan 0.000 0.593 515 G N 3.416 111.893 108.800 -0.539 0.000 2.179 515 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 515 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 515 G C 0.805 175.608 174.900 -0.160 0.000 0.977 515 G CA 0.697 45.516 45.100 -0.468 0.000 0.641 515 G HN 0.608 nan 8.290 nan 0.000 0.533 516 M N -1.277 118.267 119.600 -0.094 0.000 2.363 516 M HA 0.274 4.754 4.480 0.000 0.000 0.243 516 M C 2.319 178.448 176.300 -0.284 0.000 1.364 516 M CA 1.231 56.398 55.300 -0.222 0.000 1.104 516 M CB 0.675 33.026 32.600 -0.414 0.000 1.570 516 M HN 0.208 nan 8.290 nan 0.000 0.564 517 G N -0.151 108.578 108.800 -0.118 0.000 2.719 517 G HA2 -0.005 3.955 3.960 0.000 0.000 0.211 517 G HA3 -0.005 3.955 3.960 0.000 0.000 0.211 517 G C 1.004 176.045 174.900 0.235 0.000 1.140 517 G CA 0.130 45.334 45.100 0.173 0.000 0.790 517 G HN 0.279 nan 8.290 nan 0.000 0.529 518 E N 1.254 121.512 120.200 0.097 0.000 2.070 518 E HA -0.113 4.238 4.350 0.000 0.000 0.197 518 E C -0.135 176.522 176.600 0.094 0.000 1.004 518 E CA 1.789 58.223 56.400 0.056 0.000 0.805 518 E CB -0.717 28.947 29.700 -0.060 0.000 0.744 518 E HN 0.348 nan 8.360 nan 0.000 0.451 519 P HA -0.153 nan 4.420 nan 0.000 0.216 519 P C 1.415 178.718 177.300 0.005 0.000 1.150 519 P CA 0.806 63.918 63.100 0.019 0.000 0.837 519 P CB 0.064 31.757 31.700 -0.012 0.000 0.786 520 L N -1.703 119.505 121.223 -0.024 0.000 2.044 520 L HA -0.086 4.254 4.340 0.000 0.000 0.205 520 L C 2.025 178.751 176.870 -0.240 0.000 1.075 520 L CA 1.841 56.571 54.840 -0.184 0.000 0.747 520 L CB -1.439 40.431 42.059 -0.315 0.000 0.903 520 L HN -0.079 nan 8.230 nan 0.000 0.435 521 Y N -0.356 119.980 120.300 0.059 0.000 2.546 521 Y HA 0.029 4.579 4.550 0.000 0.000 0.287 521 Y C 2.254 178.276 175.900 0.202 0.000 1.158 521 Y CA 0.333 58.499 58.100 0.109 0.000 1.307 521 Y CB -0.055 38.559 38.460 0.256 0.000 1.036 521 Y HN 0.256 nan 8.280 nan 0.000 0.532 522 E N 0.250 120.629 120.200 0.299 0.000 2.347 522 E HA -0.167 4.184 4.350 0.000 0.000 0.196 522 E C 1.307 177.959 176.600 0.088 0.000 1.008 522 E CA 0.772 57.318 56.400 0.244 0.000 0.852 522 E CB -0.006 29.796 29.700 0.170 0.000 0.783 522 E HN 0.682 nan 8.360 nan 0.000 0.505 523 Q N -0.164 119.640 119.800 0.007 0.000 2.451 523 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 523 Q C 1.779 177.723 176.000 -0.092 0.000 0.947 523 Q CA 0.327 56.094 55.803 -0.060 0.000 0.937 523 Q CB 0.697 29.366 28.738 -0.115 0.000 1.025 523 Q HN 0.078 nan 8.270 nan 0.000 0.511 524 V N -0.707 119.167 119.914 -0.067 0.000 2.870 524 V HA 0.018 4.138 4.120 0.000 0.000 0.232 524 V C 0.907 176.966 176.094 -0.058 0.000 1.161 524 V CA 0.654 62.909 62.300 -0.076 0.000 1.204 524 V CB 0.479 32.262 31.823 -0.067 0.000 1.003 524 V HN 0.083 nan 8.190 nan 0.000 0.499 525 T N 1.461 115.945 114.554 -0.118 0.000 2.870 525 T HA 0.539 4.889 4.350 0.000 0.000 0.300 525 T C 0.243 174.817 174.700 -0.211 0.000 0.989 525 T CA 1.020 62.944 62.100 -0.293 0.000 1.139 525 T CB 0.447 68.793 68.868 -0.870 0.000 0.920 525 T HN 0.954 nan 8.240 nan 0.000 0.537 526 G N 2.600 111.318 108.800 -0.137 0.000 2.331 526 G HA2 0.032 3.992 3.960 0.000 0.000 0.402 526 G HA3 0.032 3.992 3.960 0.000 0.000 0.402 526 G C -1.366 173.515 174.900 -0.032 0.000 1.275 526 G CA -1.177 43.884 45.100 -0.065 0.000 1.003 526 G HN 0.659 nan 8.290 nan 0.000 0.500 527 K N -0.270 120.125 120.400 -0.009 0.000 2.270 527 K HA 0.457 4.777 4.320 0.000 0.000 0.276 527 K C 1.509 178.110 176.600 0.002 0.000 1.023 527 K CA -0.246 56.042 56.287 0.003 0.000 0.955 527 K CB 1.798 34.305 32.500 0.012 0.000 0.975 527 K HN 0.317 nan 8.250 nan 0.000 0.471 528 V N 2.485 122.404 119.914 0.009 0.000 2.392 528 V HA -0.280 3.840 4.120 0.000 0.000 0.249 528 V C 1.928 178.028 176.094 0.010 0.000 1.059 528 V CA 2.410 64.717 62.300 0.011 0.000 1.051 528 V CB -0.574 31.265 31.823 0.026 0.000 0.658 528 V HN 0.964 nan 8.190 nan 0.000 0.455 529 A N -0.617 122.210 122.820 0.013 0.000 2.121 529 A HA -0.143 4.177 4.320 0.000 0.000 0.218 529 A C 1.551 179.141 177.584 0.010 0.000 1.154 529 A CA 1.429 53.474 52.037 0.013 0.000 0.679 529 A CB -0.335 18.674 19.000 0.015 0.000 0.795 529 A HN 0.543 nan 8.150 nan 0.000 0.458 530 D N -0.750 119.655 120.400 0.008 0.000 2.358 530 D HA 0.308 4.948 4.640 0.000 0.000 0.224 530 D C 1.193 177.494 176.300 0.001 0.000 1.123 530 D CA 0.841 54.845 54.000 0.008 0.000 0.833 530 D CB -0.110 40.698 40.800 0.013 0.000 0.946 530 D HN 0.485 nan 8.370 nan 0.000 0.505 531 G N 1.181 109.979 108.800 -0.003 0.000 2.176 531 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 531 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 531 G C 0.406 175.289 174.900 -0.028 0.000 1.024 531 G CA 0.152 45.244 45.100 -0.013 0.000 0.755 531 G HN 0.172 nan 8.290 nan 0.000 0.507 532 K N -0.740 119.644 120.400 -0.026 0.000 2.210 532 K HA 0.652 4.973 4.320 0.000 0.000 0.236 532 K C 1.419 177.987 176.600 -0.055 0.000 1.016 532 K CA -0.979 55.281 56.287 -0.045 0.000 0.913 532 K CB 0.786 33.264 32.500 -0.036 0.000 1.141 532 K HN 0.060 nan 8.250 nan 0.000 0.462 533 L N 0.347 121.522 121.223 -0.080 0.000 2.529 533 L HA 0.068 4.409 4.340 0.000 0.000 0.223 533 L C 0.570 177.435 176.870 -0.009 0.000 1.113 533 L CA 0.215 55.011 54.840 -0.075 0.000 0.861 533 L CB -0.345 41.598 42.059 -0.192 0.000 1.012 533 L HN 0.805 nan 8.230 nan 0.000 0.461 534 N N 1.536 120.214 118.700 -0.037 0.000 2.727 534 N HA -0.169 4.571 4.740 0.000 0.000 0.251 534 N C -0.683 174.747 175.510 -0.134 0.000 1.040 534 N CA -0.034 52.985 53.050 -0.053 0.000 0.712 534 N CB -0.081 38.398 38.487 -0.013 0.000 0.912 534 N HN 0.190 nan 8.380 nan 0.000 0.545 535 R N 0.867 121.307 120.500 -0.101 0.000 2.534 535 R HA 0.476 4.816 4.340 0.000 0.000 0.301 535 R C -2.432 173.847 176.300 -0.035 0.000 0.961 535 R CA -1.590 54.426 56.100 -0.141 0.000 0.871 535 R CB 1.517 31.859 30.300 0.071 0.000 1.170 535 R HN 0.164 nan 8.270 nan 0.000 0.446 536 P HA 0.108 nan 4.420 nan 0.000 0.271 536 P C -0.386 176.913 177.300 -0.001 0.000 1.218 536 P CA -0.307 62.755 63.100 -0.064 0.000 0.780 536 P CB 1.005 32.699 31.700 -0.010 0.000 0.901 537 C N 4.413 123.657 119.300 -0.093 0.000 2.482 537 C HA 0.505 4.965 4.460 0.000 0.000 0.317 537 C C -0.038 174.944 174.990 -0.014 0.000 1.197 537 C CA -0.672 58.298 59.018 -0.079 0.000 1.432 537 C CB 0.704 28.304 27.740 -0.233 0.000 2.062 537 C HN 0.679 nan 8.230 nan 0.000 0.471 538 R N 5.416 125.899 120.500 -0.030 0.000 2.229 538 R HA 0.618 4.958 4.340 0.000 0.000 0.332 538 R C -0.876 175.372 176.300 -0.087 0.000 0.989 538 R CA -0.445 55.626 56.100 -0.050 0.000 0.842 538 R CB 0.593 30.893 30.300 -0.001 0.000 1.119 538 R HN 0.812 nan 8.270 nan 0.000 0.456 539 I N 4.796 125.222 120.570 -0.240 0.000 2.371 539 I HA 0.072 4.242 4.170 0.000 0.000 0.290 539 I C -0.246 175.832 176.117 -0.065 0.000 1.028 539 I CA -0.538 60.646 61.300 -0.193 0.000 1.345 539 I CB 0.682 38.391 38.000 -0.485 0.000 1.407 539 I HN 0.563 nan 8.210 nan 0.000 0.501 540 Y N 6.491 126.788 120.300 -0.005 0.000 2.436 540 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 540 Y C 0.199 176.165 175.900 0.109 0.000 1.049 540 Y CA -0.468 57.659 58.100 0.045 0.000 1.294 540 Y CB 0.732 39.255 38.460 0.105 0.000 1.179 540 Y HN 0.613 nan 8.280 nan 0.000 0.520 541 A N 9.148 131.866 122.820 -0.170 0.000 2.536 541 A HA 0.493 4.813 4.320 0.000 0.000 0.329 541 A C -2.902 174.640 177.584 -0.070 0.000 1.321 541 A CA -1.889 50.139 52.037 -0.015 0.000 0.804 541 A CB 0.100 19.085 19.000 -0.026 0.000 1.126 541 A HN 0.561 nan 8.150 nan 0.000 0.480 542 P HA 0.271 nan 4.420 nan 0.000 0.268 542 P C -0.543 176.746 177.300 -0.018 0.000 1.204 542 P CA 0.149 63.191 63.100 -0.097 0.000 0.768 542 P CB 1.178 32.707 31.700 -0.286 0.000 0.842 543 V N 3.597 123.503 119.914 -0.014 0.000 2.483 543 V HA 0.899 5.019 4.120 0.000 0.000 0.297 543 V C 0.495 176.594 176.094 0.009 0.000 1.027 543 V CA -0.087 62.217 62.300 0.005 0.000 0.855 543 V CB 1.314 33.139 31.823 0.004 0.000 0.995 543 V HN 0.903 nan 8.190 nan 0.000 0.424 544 G N 2.649 111.453 108.800 0.008 0.000 2.321 544 G HA2 0.478 4.438 3.960 0.000 0.000 0.298 544 G HA3 0.478 4.438 3.960 0.000 0.000 0.298 544 G C -0.557 174.342 174.900 -0.002 0.000 1.385 544 G CA -0.024 45.081 45.100 0.007 0.000 0.856 544 G HN 0.870 nan 8.290 nan 0.000 0.584 545 T N -2.606 111.924 114.554 -0.040 0.000 2.770 545 T HA 0.422 4.772 4.350 0.000 0.000 0.281 545 T C 1.719 176.371 174.700 -0.079 0.000 0.981 545 T CA 0.911 62.953 62.100 -0.097 0.000 0.955 545 T CB 0.846 69.579 68.868 -0.225 0.000 1.060 545 T HN 1.407 nan 8.240 nan 0.000 0.531 546 H N 0.132 119.233 119.070 0.051 0.000 2.460 546 H HA -0.074 4.482 4.556 0.000 0.000 0.297 546 H C 1.609 176.975 175.328 0.064 0.000 1.103 546 H CA 1.784 57.868 56.048 0.060 0.000 1.292 546 H CB -0.528 29.264 29.762 0.051 0.000 1.376 546 H HN 0.770 nan 8.280 nan 0.000 0.531 547 E N 0.941 121.107 120.200 -0.055 0.000 2.482 547 E HA -0.070 4.280 4.350 0.000 0.000 0.196 547 E C 0.904 177.556 176.600 0.086 0.000 1.047 547 E CA 1.217 57.671 56.400 0.089 0.000 0.869 547 E CB -0.238 29.466 29.700 0.006 0.000 0.836 547 E HN 0.758 nan 8.360 nan 0.000 0.520 548 T N -2.097 112.503 114.554 0.077 0.000 3.085 548 T HA 0.179 4.529 4.350 0.000 0.000 0.264 548 T C 1.343 176.118 174.700 0.125 0.000 1.019 548 T CA -0.388 61.779 62.100 0.111 0.000 0.910 548 T CB 0.085 69.014 68.868 0.103 0.000 1.059 548 T HN 0.039 nan 8.240 nan 0.000 0.542 549 L N 0.543 121.849 121.223 0.138 0.000 2.416 549 L HA 0.476 4.816 4.340 0.000 0.000 0.216 549 L C 1.799 178.782 176.870 0.187 0.000 1.098 549 L CA 0.611 55.550 54.840 0.165 0.000 0.840 549 L CB -0.715 41.450 42.059 0.176 0.000 0.981 549 L HN 0.289 nan 8.230 nan 0.000 0.462 550 L N 0.635 121.952 121.223 0.157 0.000 1.956 550 L HA -0.193 4.147 4.340 0.000 0.000 0.216 550 L C 2.521 179.467 176.870 0.126 0.000 1.073 550 L CA 2.519 57.440 54.840 0.134 0.000 0.762 550 L CB -1.285 40.843 42.059 0.115 0.000 0.889 550 L HN 0.260 nan 8.230 nan 0.000 0.433 551 A N -1.802 121.097 122.820 0.132 0.000 1.902 551 A HA -0.298 4.022 4.320 0.000 0.000 0.217 551 A C 2.340 179.974 177.584 0.083 0.000 1.181 551 A CA 1.917 54.020 52.037 0.109 0.000 0.623 551 A CB -1.318 17.761 19.000 0.132 0.000 0.818 551 A HN 0.693 nan 8.150 nan 0.000 0.443 552 Y N 0.040 120.348 120.300 0.014 0.000 2.145 552 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 552 Y C 2.154 178.000 175.900 -0.088 0.000 1.145 552 Y CA 1.852 59.934 58.100 -0.030 0.000 1.148 552 Y CB -0.099 38.380 38.460 0.033 0.000 0.981 552 Y HN 0.260 nan 8.280 nan 0.000 0.507 553 L N -0.436 120.861 121.223 0.122 0.000 2.046 553 L HA -0.175 4.166 4.340 0.000 0.000 0.208 553 L C 2.208 179.022 176.870 -0.094 0.000 1.077 553 L CA 1.789 56.641 54.840 0.019 0.000 0.747 553 L CB -1.048 41.098 42.059 0.145 0.000 0.896 553 L HN 0.269 nan 8.230 nan 0.000 0.432 554 V N 0.574 120.462 119.914 -0.042 0.000 2.332 554 V HA -0.296 3.824 4.120 0.000 0.000 0.248 554 V C 2.804 178.824 176.094 -0.124 0.000 1.055 554 V CA 1.915 64.186 62.300 -0.049 0.000 1.038 554 V CB -0.654 31.166 31.823 -0.006 0.000 0.651 554 V HN 0.474 nan 8.190 nan 0.000 0.450 555 R N -0.470 119.907 120.500 -0.205 0.000 2.096 555 R HA -0.111 4.230 4.340 0.000 0.000 0.235 555 R C 2.546 178.640 176.300 -0.343 0.000 1.127 555 R CA 1.120 57.046 56.100 -0.291 0.000 0.968 555 R CB -0.292 29.753 30.300 -0.425 0.000 0.861 555 R HN 0.424 nan 8.270 nan 0.000 0.440 556 R N 0.713 120.923 120.500 -0.484 0.000 2.092 556 R HA -0.071 4.270 4.340 0.000 0.000 0.231 556 R C 2.309 178.432 176.300 -0.294 0.000 1.119 556 R CA 1.013 56.779 56.100 -0.555 0.000 0.970 556 R CB -0.622 29.003 30.300 -1.125 0.000 0.864 556 R HN 0.299 nan 8.270 nan 0.000 0.440 557 L N 0.528 121.643 121.223 -0.180 0.000 2.056 557 L HA -0.123 4.217 4.340 0.000 0.000 0.207 557 L C 2.491 179.333 176.870 -0.048 0.000 1.078 557 L CA 1.000 55.806 54.840 -0.057 0.000 0.749 557 L CB -0.535 41.517 42.059 -0.013 0.000 0.901 557 L HN 0.095 nan 8.230 nan 0.000 0.433 558 L N -0.298 120.887 121.223 -0.062 0.000 2.046 558 L HA -0.234 4.107 4.340 0.000 0.000 0.208 558 L C 2.649 179.498 176.870 -0.036 0.000 1.077 558 L CA 1.434 56.257 54.840 -0.028 0.000 0.747 558 L CB -0.496 41.556 42.059 -0.011 0.000 0.896 558 L HN 0.356 nan 8.230 nan 0.000 0.432 559 E N 0.289 120.443 120.200 -0.078 0.000 2.047 559 E HA -0.202 4.148 4.350 0.000 0.000 0.191 559 E C 1.916 178.495 176.600 -0.036 0.000 0.987 559 E CA 1.047 57.408 56.400 -0.066 0.000 0.799 559 E CB 0.103 29.738 29.700 -0.109 0.000 0.752 559 E HN 0.468 nan 8.360 nan 0.000 0.449 560 N N -0.337 118.343 118.700 -0.033 0.000 2.331 560 N HA -0.072 4.668 4.740 0.000 0.000 0.180 560 N C 1.608 177.115 175.510 -0.004 0.000 1.019 560 N CA 1.130 54.182 53.050 0.003 0.000 0.881 560 N CB 0.109 38.625 38.487 0.048 0.000 0.972 560 N HN 0.207 nan 8.380 nan 0.000 0.435 561 G N -0.198 108.597 108.800 -0.008 0.000 3.088 561 G HA2 0.297 4.257 3.960 0.000 0.000 0.217 561 G HA3 0.297 4.257 3.960 0.000 0.000 0.217 561 G C 0.339 175.229 174.900 -0.016 0.000 1.159 561 G CA -0.020 45.075 45.100 -0.008 0.000 0.760 561 G HN 0.282 nan 8.290 nan 0.000 0.550 562 A N 1.386 124.192 122.820 -0.025 0.000 2.409 562 A HA 0.339 4.659 4.320 0.000 0.000 0.262 562 A C 1.503 179.057 177.584 -0.050 0.000 1.113 562 A CA -0.097 51.917 52.037 -0.038 0.000 0.790 562 A CB 0.350 19.314 19.000 -0.060 0.000 1.046 562 A HN 0.326 nan 8.150 nan 0.000 0.496 563 N N 1.948 120.618 118.700 -0.050 0.000 2.512 563 N HA -0.146 4.594 4.740 0.000 0.000 0.183 563 N C 0.994 176.463 175.510 -0.068 0.000 1.073 563 N CA 1.737 54.755 53.050 -0.054 0.000 0.911 563 N CB -0.406 38.057 38.487 -0.041 0.000 0.964 563 N HN 0.622 nan 8.380 nan 0.000 0.447 564 T N -3.319 111.184 114.554 -0.085 0.000 3.088 564 T HA 0.140 4.491 4.350 0.000 0.000 0.259 564 T C 0.772 175.425 174.700 -0.078 0.000 1.122 564 T CA -0.253 61.788 62.100 -0.098 0.000 1.095 564 T CB -0.273 68.503 68.868 -0.153 0.000 0.930 564 T HN -0.001 nan 8.240 nan 0.000 0.508 565 S N 1.642 117.304 115.700 -0.063 0.000 2.531 565 S HA 0.329 4.799 4.470 0.000 0.000 0.279 565 S C 0.472 175.078 174.600 0.011 0.000 1.305 565 S CA -0.769 57.422 58.200 -0.016 0.000 1.058 565 S CB 0.329 63.523 63.200 -0.010 0.000 0.899 565 S HN 0.381 nan 8.310 nan 0.000 0.493 566 F N 4.576 124.487 119.950 -0.065 0.000 2.087 566 F HA -0.230 4.297 4.527 0.000 0.000 0.299 566 F C 2.152 177.922 175.800 -0.049 0.000 1.100 566 F CA 2.222 60.187 58.000 -0.058 0.000 1.226 566 F CB -0.405 38.563 39.000 -0.054 0.000 0.983 566 F HN 0.498 nan 8.300 nan 0.000 0.479 567 V N -1.238 118.752 119.914 0.127 0.000 2.759 567 V HA -0.203 3.917 4.120 0.000 0.000 0.256 567 V C 2.130 178.175 176.094 -0.082 0.000 1.080 567 V CA 2.135 64.457 62.300 0.038 0.000 1.101 567 V CB -1.021 30.857 31.823 0.091 0.000 0.698 567 V HN 0.562 nan 8.190 nan 0.000 0.477 568 N N 1.249 119.899 118.700 -0.084 0.000 2.220 568 N HA -0.080 4.660 4.740 0.000 0.000 0.182 568 N C 2.102 177.522 175.510 -0.151 0.000 1.023 568 N CA 1.488 54.481 53.050 -0.095 0.000 0.856 568 N CB -0.039 38.409 38.487 -0.066 0.000 0.997 568 N HN 0.494 nan 8.380 nan 0.000 0.429 569 R N 0.360 120.739 120.500 -0.203 0.000 2.115 569 R HA -0.029 4.312 4.340 0.000 0.000 0.230 569 R C 2.200 178.312 176.300 -0.314 0.000 1.111 569 R CA 0.683 56.643 56.100 -0.232 0.000 0.976 569 R CB -0.246 29.916 30.300 -0.230 0.000 0.870 569 R HN 0.230 nan 8.270 nan 0.000 0.445 570 I N 0.666 120.952 120.570 -0.474 0.000 2.286 570 I HA -0.198 3.972 4.170 0.000 0.000 0.248 570 I C 1.825 177.788 176.117 -0.258 0.000 1.115 570 I CA 1.399 62.418 61.300 -0.468 0.000 1.392 570 I CB -0.071 37.565 38.000 -0.607 0.000 1.065 570 I HN 0.098 nan 8.210 nan 0.000 0.418 571 A N -0.771 121.930 122.820 -0.199 0.000 2.235 571 A HA -0.043 4.277 4.320 0.000 0.000 0.208 571 A C 0.854 178.370 177.584 -0.113 0.000 1.172 571 A CA 0.474 52.432 52.037 -0.132 0.000 0.786 571 A CB -0.686 18.253 19.000 -0.101 0.000 0.804 571 A HN 0.464 nan 8.150 nan 0.000 0.479 572 D N -0.338 119.985 120.400 -0.129 0.000 2.428 572 D HA 0.251 4.891 4.640 0.000 0.000 0.221 572 D C 0.886 177.128 176.300 -0.098 0.000 1.123 572 D CA 0.082 54.021 54.000 -0.101 0.000 0.869 572 D CB 0.817 41.556 40.800 -0.101 0.000 1.032 572 D HN 0.063 nan 8.370 nan 0.000 0.506 573 T N 1.947 116.454 114.554 -0.079 0.000 2.881 573 T HA -0.120 4.230 4.350 0.000 0.000 0.270 573 T C 2.039 176.703 174.700 -0.060 0.000 1.068 573 T CA 1.765 63.823 62.100 -0.071 0.000 1.131 573 T CB -0.050 68.784 68.868 -0.056 0.000 0.871 573 T HN 0.557 nan 8.240 nan 0.000 0.479 574 S N 0.648 116.316 115.700 -0.054 0.000 2.406 574 S HA 0.156 4.626 4.470 0.000 0.000 0.228 574 S C 0.976 175.549 174.600 -0.045 0.000 1.020 574 S CA 0.487 58.661 58.200 -0.043 0.000 0.965 574 S CB -0.393 62.784 63.200 -0.039 0.000 0.798 574 S HN 0.330 nan 8.310 nan 0.000 0.488 575 L N 3.724 124.910 121.223 -0.060 0.000 2.369 575 L HA 0.337 4.677 4.340 0.000 0.000 0.279 575 L C -2.467 174.367 176.870 -0.060 0.000 1.108 575 L CA -1.992 52.812 54.840 -0.061 0.000 0.852 575 L CB 0.746 42.755 42.059 -0.084 0.000 1.169 575 L HN -0.003 nan 8.230 nan 0.000 0.452 576 P HA 0.058 nan 4.420 nan 0.000 0.272 576 P C 1.024 178.315 177.300 -0.015 0.000 1.223 576 P CA -0.242 62.851 63.100 -0.012 0.000 0.784 576 P CB 0.820 32.534 31.700 0.023 0.000 0.923 577 L N 0.806 122.013 121.223 -0.027 0.000 2.043 577 L HA -0.224 4.116 4.340 0.000 0.000 0.212 577 L C 1.786 178.701 176.870 0.075 0.000 1.075 577 L CA 1.732 56.527 54.840 -0.076 0.000 0.752 577 L CB -0.756 41.098 42.059 -0.342 0.000 0.891 577 L HN 0.353 nan 8.230 nan 0.000 0.432 578 D N -0.140 120.381 120.400 0.202 0.000 2.178 578 D HA -0.171 4.469 4.640 0.000 0.000 0.201 578 D C 2.118 178.511 176.300 0.154 0.000 0.980 578 D CA 1.120 55.280 54.000 0.266 0.000 0.842 578 D CB -0.027 40.925 40.800 0.254 0.000 0.948 578 D HN 0.471 nan 8.370 nan 0.000 0.472 579 E N 0.011 120.256 120.200 0.075 0.000 2.107 579 E HA -0.099 4.251 4.350 0.000 0.000 0.191 579 E C 2.102 178.709 176.600 0.012 0.000 0.982 579 E CA 0.090 56.507 56.400 0.028 0.000 0.809 579 E CB -0.031 29.669 29.700 0.000 0.000 0.756 579 E HN 0.108 nan 8.360 nan 0.000 0.459 580 L N 1.245 122.468 121.223 -0.000 0.000 2.042 580 L HA -0.128 4.212 4.340 0.000 0.000 0.210 580 L C 2.029 178.956 176.870 0.095 0.000 1.076 580 L CA 1.482 56.314 54.840 -0.014 0.000 0.749 580 L CB -0.136 41.859 42.059 -0.106 0.000 0.893 580 L HN 0.110 nan 8.230 nan 0.000 0.432 581 V N -2.313 117.666 119.914 0.110 0.000 3.249 581 V HA 0.540 4.660 4.120 0.000 0.000 0.338 581 V C 0.987 177.106 176.094 0.041 0.000 1.363 581 V CA -0.302 62.081 62.300 0.138 0.000 1.205 581 V CB -1.502 30.407 31.823 0.142 0.000 1.164 581 V HN 0.359 nan 8.190 nan 0.000 0.458 582 A N 1.313 124.132 122.820 -0.001 0.000 2.540 582 A HA 0.244 4.564 4.320 0.000 0.000 0.239 582 A C 0.353 177.781 177.584 -0.260 0.000 1.061 582 A CA 0.404 52.411 52.037 -0.049 0.000 0.758 582 A CB -0.104 18.875 19.000 -0.035 0.000 0.991 582 A HN 0.697 nan 8.150 nan 0.000 0.502 583 D N 2.924 123.197 120.400 -0.212 0.000 2.434 583 D HA 0.190 4.830 4.640 0.000 0.000 0.252 583 D C -1.511 174.683 176.300 -0.178 0.000 1.185 583 D CA -1.370 52.466 54.000 -0.275 0.000 0.886 583 D CB 0.850 41.627 40.800 -0.038 0.000 1.148 583 D HN 0.157 nan 8.370 nan 0.000 0.483 584 P HA -0.133 nan 4.420 nan 0.000 0.217 584 P C 1.548 178.842 177.300 -0.009 0.000 1.150 584 P CA 0.392 63.450 63.100 -0.069 0.000 0.832 584 P CB 0.223 31.908 31.700 -0.026 0.000 0.787 585 V N -0.305 119.614 119.914 0.009 0.000 2.343 585 V HA -0.237 3.883 4.120 0.000 0.000 0.247 585 V C 2.360 178.461 176.094 0.012 0.000 1.051 585 V CA 2.526 64.838 62.300 0.021 0.000 1.036 585 V CB -1.800 30.040 31.823 0.028 0.000 0.654 585 V HN 0.188 nan 8.190 nan 0.000 0.451 586 T N 0.254 114.807 114.554 -0.002 0.000 2.788 586 T HA -0.136 4.214 4.350 0.000 0.000 0.268 586 T C 2.045 176.741 174.700 -0.007 0.000 1.044 586 T CA 1.531 63.626 62.100 -0.007 0.000 1.139 586 T CB -0.384 68.473 68.868 -0.019 0.000 0.867 586 T HN 0.572 nan 8.240 nan 0.000 0.454 587 A N 0.842 123.654 122.820 -0.014 0.000 1.933 587 A HA -0.040 4.280 4.320 0.000 0.000 0.218 587 A C 2.552 180.147 177.584 0.019 0.000 1.175 587 A CA 1.250 53.280 52.037 -0.012 0.000 0.628 587 A CB -0.917 18.064 19.000 -0.032 0.000 0.814 587 A HN 0.365 nan 8.150 nan 0.000 0.444 588 V N 0.091 120.035 119.914 0.049 0.000 2.427 588 V HA -0.229 3.891 4.120 0.000 0.000 0.248 588 V C 2.370 178.503 176.094 0.066 0.000 1.051 588 V CA 2.136 64.500 62.300 0.106 0.000 1.048 588 V CB -0.738 31.164 31.823 0.132 0.000 0.666 588 V HN 0.627 nan 8.190 nan 0.000 0.456 589 E N -0.045 120.175 120.200 0.034 0.000 2.106 589 E HA -0.246 4.104 4.350 0.000 0.000 0.192 589 E C 2.242 178.853 176.600 0.017 0.000 0.984 589 E CA 1.150 57.563 56.400 0.021 0.000 0.806 589 E CB -0.101 29.605 29.700 0.010 0.000 0.750 589 E HN 0.528 nan 8.360 nan 0.000 0.458 590 K N 1.261 121.668 120.400 0.012 0.000 2.002 590 K HA -0.145 4.175 4.320 0.000 0.000 0.209 590 K C 2.203 178.809 176.600 0.010 0.000 1.048 590 K CA 0.939 57.229 56.287 0.005 0.000 0.930 590 K CB -0.103 32.394 32.500 -0.004 0.000 0.714 590 K HN 0.059 nan 8.250 nan 0.000 0.438 591 L N 0.613 121.848 121.223 0.020 0.000 2.081 591 L HA -0.209 4.131 4.340 0.000 0.000 0.212 591 L C 2.609 179.501 176.870 0.037 0.000 1.080 591 L CA 1.350 56.206 54.840 0.028 0.000 0.754 591 L CB -0.521 41.568 42.059 0.051 0.000 0.893 591 L HN 0.349 nan 8.230 nan 0.000 0.433 592 A N -1.233 121.613 122.820 0.042 0.000 1.968 592 A HA -0.203 4.117 4.320 0.000 0.000 0.217 592 A C 2.284 179.881 177.584 0.021 0.000 1.169 592 A CA 1.196 53.254 52.037 0.034 0.000 0.638 592 A CB -0.355 18.661 19.000 0.028 0.000 0.812 592 A HN 0.391 nan 8.150 nan 0.000 0.446 593 Q N -0.354 119.455 119.800 0.015 0.000 2.137 593 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 593 Q C 2.196 178.200 176.000 0.008 0.000 0.960 593 Q CA 1.843 57.652 55.803 0.009 0.000 0.847 593 Q CB -0.177 28.564 28.738 0.005 0.000 0.915 593 Q HN 0.865 nan 8.270 nan 0.000 0.448 594 Q N 0.141 119.945 119.800 0.007 0.000 2.079 594 Q HA -0.146 4.195 4.340 0.000 0.000 0.200 594 Q C 1.167 177.171 176.000 0.007 0.000 0.974 594 Q CA 1.617 57.422 55.803 0.004 0.000 0.840 594 Q CB 0.160 28.897 28.738 -0.001 0.000 0.898 594 Q HN 0.390 nan 8.270 nan 0.000 0.430 595 E N -1.702 118.506 120.200 0.013 0.000 2.452 595 E HA 0.131 4.481 4.350 0.000 0.000 0.197 595 E C 0.763 177.375 176.600 0.019 0.000 1.022 595 E CA 0.375 56.785 56.400 0.017 0.000 0.890 595 E CB 0.801 30.517 29.700 0.025 0.000 0.918 595 E HN 0.595 nan 8.360 nan 0.000 0.496 596 G N 1.552 110.362 108.800 0.018 0.000 2.176 596 G HA2 -0.282 3.679 3.960 0.000 0.000 0.232 596 G HA3 -0.282 3.679 3.960 0.000 0.000 0.232 596 G C 0.146 175.057 174.900 0.018 0.000 0.986 596 G CA 0.263 45.372 45.100 0.016 0.000 0.643 596 G HN 0.257 nan 8.290 nan 0.000 0.522 597 Q N -0.304 119.510 119.800 0.023 0.000 2.426 597 Q HA 0.510 4.850 4.340 0.000 0.000 0.278 597 Q C -0.878 175.137 176.000 0.025 0.000 1.007 597 Q CA -0.422 55.394 55.803 0.022 0.000 0.850 597 Q CB 1.237 29.990 28.738 0.025 0.000 1.427 597 Q HN 0.161 nan 8.270 nan 0.000 0.391 598 T N 1.039 115.599 114.554 0.010 0.000 2.884 598 T HA 0.432 4.783 4.350 0.000 0.000 0.298 598 T C 0.748 175.422 174.700 -0.043 0.000 0.998 598 T CA 1.019 63.115 62.100 -0.007 0.000 1.124 598 T CB 0.724 69.578 68.868 -0.023 0.000 0.931 598 T HN 0.943 nan 8.240 nan 0.000 0.531 599 G N 2.840 111.586 108.800 -0.090 0.000 2.176 599 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 599 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 599 G C 0.115 174.990 174.900 -0.041 0.000 1.024 599 G CA -0.390 44.518 45.100 -0.320 0.000 0.755 599 G HN 0.692 nan 8.290 nan 0.000 0.507 600 L N 0.625 121.928 121.223 0.134 0.000 2.485 600 L HA 0.250 4.590 4.340 0.000 0.000 0.275 600 L C -1.227 175.825 176.870 0.304 0.000 1.207 600 L CA -1.643 53.301 54.840 0.173 0.000 0.855 600 L CB 0.404 42.538 42.059 0.126 0.000 1.114 600 L HN -0.007 nan 8.230 nan 0.000 0.485 601 P HA -0.058 nan 4.420 nan 0.000 0.270 601 P C -0.379 177.064 177.300 0.239 0.000 1.223 601 P CA -0.195 63.087 63.100 0.304 0.000 0.785 601 P CB 0.249 32.097 31.700 0.247 0.000 0.923 602 H N 4.174 123.323 119.070 0.131 0.000 3.167 602 H HA -0.046 4.510 4.556 0.000 0.000 0.306 602 H C -1.107 174.262 175.328 0.068 0.000 0.965 602 H CA -0.598 55.488 56.048 0.063 0.000 1.408 602 H CB 0.370 30.164 29.762 0.053 0.000 1.406 602 H HN 0.283 nan 8.280 nan 0.000 0.576 603 P HA -0.121 nan 4.420 nan 0.000 0.219 603 P C 0.494 177.893 177.300 0.166 0.000 1.146 603 P CA 1.405 64.531 63.100 0.044 0.000 0.808 603 P CB 0.274 31.940 31.700 -0.056 0.000 0.779 604 K N -0.562 120.071 120.400 0.388 0.000 2.444 604 K HA 0.197 4.517 4.320 0.000 0.000 0.193 604 K C 0.725 177.435 176.600 0.184 0.000 1.024 604 K CA 0.229 56.684 56.287 0.279 0.000 1.077 604 K CB 0.133 32.802 32.500 0.281 0.000 0.833 604 K HN 0.247 nan 8.250 nan 0.000 0.517 605 I N 3.168 123.863 120.570 0.208 0.000 2.697 605 I HA 0.181 4.351 4.170 0.000 0.000 0.279 605 I C -2.333 173.882 176.117 0.164 0.000 1.171 605 I CA -2.150 59.210 61.300 0.101 0.000 1.135 605 I CB 0.792 38.766 38.000 -0.042 0.000 1.445 605 I HN -0.136 nan 8.210 nan 0.000 0.541 606 P HA 0.154 nan 4.420 nan 0.000 0.273 606 P C 0.062 177.508 177.300 0.242 0.000 1.250 606 P CA -0.299 62.902 63.100 0.169 0.000 0.793 606 P CB 1.047 32.812 31.700 0.109 0.000 1.011 607 L N 1.536 122.863 121.223 0.173 0.000 2.492 607 L HA -0.019 4.321 4.340 0.000 0.000 0.280 607 L C -0.945 175.916 176.870 -0.015 0.000 1.240 607 L CA -1.104 53.779 54.840 0.072 0.000 0.831 607 L CB -0.617 41.442 42.059 0.000 0.000 1.100 607 L HN 0.320 nan 8.230 nan 0.000 0.505 608 P HA -0.151 nan 4.420 nan 0.000 0.215 608 P C 1.285 178.535 177.300 -0.083 0.000 1.157 608 P CA 1.440 64.449 63.100 -0.151 0.000 0.874 608 P CB 0.102 31.636 31.700 -0.276 0.000 0.790 609 R N -0.893 119.553 120.500 -0.090 0.000 2.193 609 R HA -0.046 4.294 4.340 0.000 0.000 0.229 609 R C 0.624 176.907 176.300 -0.027 0.000 1.110 609 R CA 0.885 56.951 56.100 -0.056 0.000 0.988 609 R CB -0.561 29.703 30.300 -0.058 0.000 0.871 609 R HN 0.355 nan 8.270 nan 0.000 0.458 610 D N 0.000 120.393 120.400 -0.012 0.000 6.856 610 D HA 0.000 4.640 4.640 0.000 0.000 0.175 610 D CA 0.000 54.006 54.000 0.009 0.000 0.868 610 D CB 0.000 40.815 40.800 0.026 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683