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 3c14_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAIXXXXX XXXXXRQYMH IGTMVEFAYA DATA SEQUENCE LVGKLDAINK HSFNDFKLRV GINHGPVIAG VIGAQKPQYD IWGNTVNVAS DATA SEQUENCE RMDSTGVLDK IQVTEETSLI LQTLGYTCTC RGIINVKGKG DLKTYFVNT 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 879 H HA 0.000 nan 4.556 nan 0.000 0.296 879 H C 0.000 175.406 175.328 0.129 0.000 0.993 879 H CA 0.000 56.135 56.048 0.146 0.000 1.023 879 H CB 0.000 29.862 29.762 0.167 0.000 1.292 880 Q N 1.655 121.647 119.800 0.320 0.000 2.297 880 Q HA 0.660 5.075 4.340 0.126 0.000 0.268 880 Q C -0.532 175.637 176.000 0.280 0.000 1.045 880 Q CA -0.986 54.946 55.803 0.214 0.000 0.861 880 Q CB 2.434 31.231 28.738 0.098 0.000 1.344 880 Q HN 0.684 nan 8.270 nan 0.000 0.452 881 S N 0.396 116.194 115.700 0.164 0.000 2.713 881 S HA 0.649 5.194 4.470 0.126 0.000 0.283 881 S C -0.989 173.690 174.600 0.131 0.000 1.161 881 S CA -0.388 57.940 58.200 0.213 0.000 0.999 881 S CB 0.531 63.808 63.200 0.128 0.000 1.039 881 S HN 0.589 nan 8.310 nan 0.000 0.548 882 Y N -0.985 119.350 120.300 0.059 0.000 2.669 882 Y HA 0.469 5.095 4.550 0.127 0.000 0.335 882 Y C 0.602 176.534 175.900 0.053 0.000 1.116 882 Y CA -0.934 57.195 58.100 0.049 0.000 1.081 882 Y CB 1.645 40.127 38.460 0.036 0.000 1.297 882 Y HN 0.661 nan 8.280 nan 0.000 0.484 883 D N -0.687 119.848 120.400 0.225 0.000 2.995 883 D HA 0.056 4.771 4.640 0.126 0.000 0.289 883 D C -0.302 176.119 176.300 0.202 0.000 1.116 883 D CA 0.908 55.008 54.000 0.168 0.000 0.994 883 D CB 0.560 41.434 40.800 0.124 0.000 1.209 883 D HN 0.320 nan 8.370 nan 0.000 0.458 884 C N 2.623 122.063 119.300 0.233 0.000 2.816 884 C HA 0.584 5.120 4.460 0.126 0.000 0.255 884 C C -0.680 174.431 174.990 0.201 0.000 1.141 884 C CA -0.415 58.783 59.018 0.301 0.000 1.554 884 C CB -1.177 26.805 27.740 0.403 0.000 1.778 884 C HN -0.115 nan 8.230 nan 0.000 0.429 885 V N 4.332 124.322 119.914 0.126 0.000 2.384 885 V HA 0.369 4.565 4.120 0.126 0.000 0.287 885 V C 0.381 176.494 176.094 0.032 0.000 1.020 885 V CA -0.459 61.819 62.300 -0.036 0.000 0.850 885 V CB 1.326 33.077 31.823 -0.121 0.000 0.987 885 V HN 0.827 nan 8.190 nan 0.000 0.436 886 C N 7.349 126.655 119.300 0.010 0.000 2.246 886 C HA 0.698 5.234 4.460 0.126 0.000 0.329 886 C C 0.032 175.011 174.990 -0.018 0.000 1.221 886 C CA -0.245 58.829 59.018 0.093 0.000 1.697 886 C CB -0.496 27.357 27.740 0.188 0.000 2.312 886 C HN 0.695 nan 8.230 nan 0.000 0.509 887 V N 8.511 128.413 119.914 -0.020 0.000 2.483 887 V HA 0.563 4.759 4.120 0.126 0.000 0.295 887 V C 0.100 176.148 176.094 -0.077 0.000 1.035 887 V CA -0.397 61.840 62.300 -0.106 0.000 0.896 887 V CB 1.593 33.356 31.823 -0.099 0.000 0.986 887 V HN 0.923 nan 8.190 nan 0.000 0.447 888 M N 5.023 124.508 119.600 -0.192 0.000 2.326 888 M HA 0.605 5.160 4.480 0.126 0.000 0.292 888 M C -2.329 173.810 176.300 -0.269 0.000 1.081 888 M CA -0.326 54.909 55.300 -0.108 0.000 0.919 888 M CB 2.006 34.586 32.600 -0.035 0.000 1.634 888 M HN 0.523 nan 8.290 nan 0.000 0.451 889 F N 2.800 122.736 119.950 -0.023 0.000 2.443 889 F HA 0.760 5.362 4.527 0.125 0.000 0.335 889 F C 0.221 176.026 175.800 0.009 0.000 1.104 889 F CA -0.515 57.477 58.000 -0.014 0.000 1.013 889 F CB 2.139 41.124 39.000 -0.025 0.000 1.136 889 F HN 0.653 nan 8.300 nan 0.000 0.470 890 A N 2.206 125.147 122.820 0.201 0.000 2.457 890 A HA 0.630 5.026 4.320 0.126 0.000 0.283 890 A C -0.627 177.044 177.584 0.146 0.000 1.166 890 A CA -0.607 51.508 52.037 0.129 0.000 0.740 890 A CB 0.401 19.426 19.000 0.041 0.000 1.181 890 A HN 0.686 nan 8.150 nan 0.000 0.446 891 S N 1.300 117.070 115.700 0.115 0.000 2.687 891 S HA 0.797 5.342 4.470 0.126 0.000 0.283 891 S C -0.243 174.401 174.600 0.072 0.000 1.170 891 S CA -0.576 57.679 58.200 0.091 0.000 1.008 891 S CB 1.130 64.376 63.200 0.077 0.000 1.026 891 S HN 0.512 nan 8.310 nan 0.000 0.541 892 I N 2.094 122.693 120.570 0.049 0.000 2.557 892 I HA 0.292 4.538 4.170 0.126 0.000 0.277 892 I C -1.776 174.418 176.117 0.129 0.000 1.106 892 I CA -2.072 59.264 61.300 0.059 0.000 1.180 892 I CB 1.670 39.622 38.000 -0.081 0.000 1.392 892 I HN 0.519 nan 8.210 nan 0.000 0.506 893 P HA -0.132 nan 4.420 nan 0.000 0.223 893 P C 0.439 177.856 177.300 0.194 0.000 1.151 893 P CA 1.187 64.372 63.100 0.140 0.000 0.787 893 P CB 0.059 31.821 31.700 0.103 0.000 0.788 894 D N -1.615 118.934 120.400 0.249 0.000 2.336 894 D HA -0.055 4.660 4.640 0.126 0.000 0.229 894 D C 1.433 178.019 176.300 0.476 0.000 1.061 894 D CA -0.211 53.973 54.000 0.308 0.000 0.875 894 D CB -1.206 39.764 40.800 0.284 0.000 0.904 894 D HN 0.164 nan 8.370 nan 0.000 0.525 895 F N 1.487 121.592 119.950 0.257 0.000 2.270 895 F HA 0.130 4.730 4.527 0.123 0.000 0.295 895 F C 2.072 178.060 175.800 0.314 0.000 1.087 895 F CA 0.626 58.778 58.000 0.254 0.000 1.365 895 F CB 0.213 39.189 39.000 -0.041 0.000 1.056 895 F HN -0.220 nan 8.300 nan 0.000 0.506 896 K N 0.477 121.065 120.400 0.313 0.000 2.152 896 K HA -0.231 4.164 4.320 0.126 0.000 0.206 896 K C 1.734 178.427 176.600 0.155 0.000 1.048 896 K CA 2.116 58.526 56.287 0.206 0.000 0.933 896 K CB -0.082 32.519 32.500 0.167 0.000 0.721 896 K HN 0.425 nan 8.250 nan 0.000 0.447 897 E N -0.423 119.871 120.200 0.157 0.000 2.072 897 E HA -0.168 4.257 4.350 0.126 0.000 0.190 897 E C 1.783 178.436 176.600 0.088 0.000 0.982 897 E CA 1.080 57.547 56.400 0.113 0.000 0.803 897 E CB -0.259 29.509 29.700 0.113 0.000 0.755 897 E HN 0.306 nan 8.360 nan 0.000 0.453 898 F N 1.363 121.293 119.950 -0.035 0.000 2.126 898 F HA -0.190 4.412 4.527 0.126 0.000 0.299 898 F C 0.873 176.575 175.800 -0.164 0.000 1.096 898 F CA 0.677 58.621 58.000 -0.094 0.000 1.255 898 F CB -0.195 38.779 39.000 -0.042 0.000 0.997 898 F HN -0.043 nan 8.300 nan 0.000 0.479 899 Y N 3.227 123.327 120.300 -0.333 0.000 2.713 899 Y HA 0.205 4.830 4.550 0.125 0.000 0.341 899 Y C 0.269 176.012 175.900 -0.261 0.000 1.167 899 Y CA -0.080 57.813 58.100 -0.345 0.000 1.503 899 Y CB -0.248 38.102 38.460 -0.184 0.000 1.199 899 Y HN 0.162 nan 8.280 nan 0.000 0.525 900 T N 2.409 116.538 114.554 -0.708 0.000 2.924 900 T HA 0.519 4.945 4.350 0.126 0.000 0.291 900 T C -0.776 173.515 174.700 -0.682 0.000 1.045 900 T CA -1.151 60.617 62.100 -0.553 0.000 1.015 900 T CB 1.843 70.476 68.868 -0.391 0.000 1.103 900 T HN 0.646 nan 8.240 nan 0.000 0.496 901 E N 1.371 121.316 120.200 -0.425 0.000 2.255 901 E HA 0.417 4.843 4.350 0.126 0.000 0.245 901 E C 0.022 176.511 176.600 -0.183 0.000 0.909 901 E CA -0.547 55.668 56.400 -0.308 0.000 0.747 901 E CB 1.288 30.866 29.700 -0.202 0.000 1.215 901 E HN 0.792 nan 8.360 nan 0.000 0.424 902 S N 1.976 117.574 115.700 -0.171 0.000 3.339 902 S HA 0.347 4.892 4.470 0.126 0.000 0.221 902 S C 0.502 175.052 174.600 -0.083 0.000 1.059 902 S CA -0.276 57.854 58.200 -0.117 0.000 1.365 902 S CB 0.898 64.026 63.200 -0.120 0.000 1.065 902 S HN 0.326 nan 8.310 nan 0.000 0.618 903 D N -0.571 119.788 120.400 -0.068 0.000 2.434 903 D HA 0.205 4.920 4.640 0.126 0.000 0.288 903 D C 2.083 178.357 176.300 -0.043 0.000 1.083 903 D CA 0.450 54.422 54.000 -0.047 0.000 0.903 903 D CB 0.256 41.034 40.800 -0.037 0.000 1.476 903 D HN 0.233 nan 8.370 nan 0.000 0.502 904 V N 3.050 122.934 119.914 -0.050 0.000 2.332 904 V HA -0.241 3.955 4.120 0.126 0.000 0.248 904 V C 1.566 177.633 176.094 -0.044 0.000 1.055 904 V CA 2.038 64.312 62.300 -0.043 0.000 1.038 904 V CB -0.754 31.039 31.823 -0.049 0.000 0.651 904 V HN 0.250 nan 8.190 nan 0.000 0.450 905 N N -0.307 118.352 118.700 -0.068 0.000 2.375 905 N HA -0.025 4.791 4.740 0.126 0.000 0.220 905 N C 0.425 175.904 175.510 -0.051 0.000 1.170 905 N CA -0.072 52.937 53.050 -0.068 0.000 0.833 905 N CB -0.433 37.981 38.487 -0.122 0.000 1.069 905 N HN 0.344 nan 8.380 nan 0.000 0.479 906 K N 0.608 120.987 120.400 -0.035 0.000 3.035 906 K HA -0.249 4.146 4.320 0.126 0.000 0.262 906 K C -0.661 175.927 176.600 -0.020 0.000 1.024 906 K CA 1.051 57.328 56.287 -0.016 0.000 0.748 906 K CB -2.135 30.367 32.500 0.005 0.000 1.247 906 K HN 0.741 nan 8.250 nan 0.000 0.482 907 E N -1.909 118.262 120.200 -0.049 0.000 2.416 907 E HA -0.260 4.165 4.350 0.126 0.000 0.249 907 E C 0.676 177.238 176.600 -0.062 0.000 1.124 907 E CA 0.777 57.143 56.400 -0.057 0.000 0.732 907 E CB -1.664 28.024 29.700 -0.019 0.000 1.286 907 E HN 0.822 nan 8.360 nan 0.000 0.394 908 G N -0.872 107.851 108.800 -0.128 0.000 2.176 908 G HA2 -0.339 3.697 3.960 0.126 0.000 0.232 908 G HA3 -0.339 3.697 3.960 0.126 0.000 0.232 908 G C 0.632 175.581 174.900 0.081 0.000 0.986 908 G CA 0.318 45.313 45.100 -0.175 0.000 0.643 908 G HN 0.323 nan 8.290 nan 0.000 0.522 909 L N 0.702 121.965 121.223 0.067 0.000 2.044 909 L HA 0.305 4.721 4.340 0.126 0.000 0.205 909 L C 2.463 179.405 176.870 0.120 0.000 1.075 909 L CA 2.535 57.440 54.840 0.107 0.000 0.747 909 L CB -0.246 41.855 42.059 0.069 0.000 0.903 909 L HN 0.143 nan 8.230 nan 0.000 0.435 910 E N -0.509 119.738 120.200 0.078 0.000 2.267 910 E HA -0.206 4.220 4.350 0.126 0.000 0.197 910 E C 2.238 178.951 176.600 0.188 0.000 0.998 910 E CA 1.281 57.741 56.400 0.100 0.000 0.830 910 E CB -0.614 29.118 29.700 0.054 0.000 0.751 910 E HN 0.621 nan 8.360 nan 0.000 0.491 911 C N -0.007 119.422 119.300 0.216 0.000 2.518 911 C HA -0.022 4.514 4.460 0.126 0.000 0.279 911 C C 2.783 178.085 174.990 0.520 0.000 1.279 911 C CA 0.079 59.364 59.018 0.446 0.000 1.703 911 C CB -1.180 26.772 27.740 0.353 0.000 2.072 911 C HN 0.357 nan 8.230 nan 0.000 0.487 912 L N 0.868 122.346 121.223 0.425 0.000 2.081 912 L HA -0.226 4.190 4.340 0.126 0.000 0.212 912 L C 2.789 179.774 176.870 0.191 0.000 1.080 912 L CA 1.684 56.706 54.840 0.304 0.000 0.754 912 L CB -0.792 41.399 42.059 0.220 0.000 0.893 912 L HN 0.353 nan 8.230 nan 0.000 0.433 913 R N -0.056 120.548 120.500 0.174 0.000 2.117 913 R HA -0.232 4.183 4.340 0.126 0.000 0.243 913 R C 2.273 178.635 176.300 0.104 0.000 1.143 913 R CA 1.659 57.829 56.100 0.116 0.000 0.968 913 R CB -0.225 30.141 30.300 0.109 0.000 0.863 913 R HN 0.217 nan 8.270 nan 0.000 0.444 914 L N 0.550 121.875 121.223 0.171 0.000 2.023 914 L HA -0.106 4.309 4.340 0.126 0.000 0.205 914 L C 2.049 178.923 176.870 0.006 0.000 1.073 914 L CA 1.418 56.330 54.840 0.119 0.000 0.745 914 L CB -0.888 41.285 42.059 0.189 0.000 0.900 914 L HN 0.219 nan 8.230 nan 0.000 0.435 915 L N 0.288 121.533 121.223 0.038 0.000 1.997 915 L HA -0.304 4.112 4.340 0.126 0.000 0.216 915 L C 2.316 179.055 176.870 -0.219 0.000 1.074 915 L CA 2.194 56.884 54.840 -0.250 0.000 0.763 915 L CB -1.230 40.624 42.059 -0.341 0.000 0.890 915 L HN 0.473 nan 8.230 nan 0.000 0.434 916 N N -0.418 118.223 118.700 -0.098 0.000 2.011 916 N HA -0.251 4.565 4.740 0.126 0.000 0.199 916 N C 1.772 177.212 175.510 -0.116 0.000 1.047 916 N CA 1.901 54.901 53.050 -0.082 0.000 0.863 916 N CB -0.207 38.267 38.487 -0.021 0.000 1.056 916 N HN 0.376 nan 8.380 nan 0.000 0.427 917 E N 0.011 120.155 120.200 -0.093 0.000 2.147 917 E HA -0.187 4.239 4.350 0.126 0.000 0.199 917 E C 2.135 178.615 176.600 -0.201 0.000 1.005 917 E CA 0.888 57.224 56.400 -0.107 0.000 0.810 917 E CB -0.296 29.365 29.700 -0.064 0.000 0.736 917 E HN 0.569 nan 8.360 nan 0.000 0.460 918 I N 0.367 120.749 120.570 -0.314 0.000 2.206 918 I HA -0.208 4.038 4.170 0.126 0.000 0.239 918 I C 2.225 177.897 176.117 -0.742 0.000 1.078 918 I CA 0.429 61.377 61.300 -0.586 0.000 1.367 918 I CB -0.206 37.373 38.000 -0.701 0.000 1.078 918 I HN 0.035 nan 8.210 nan 0.000 0.413 919 I N 1.465 121.723 120.570 -0.521 0.000 2.194 919 I HA -0.300 3.946 4.170 0.126 0.000 0.246 919 I C 2.860 178.892 176.117 -0.142 0.000 1.093 919 I CA 1.823 62.938 61.300 -0.308 0.000 1.355 919 I CB -1.667 36.254 38.000 -0.131 0.000 1.046 919 I HN 0.203 nan 8.210 nan 0.000 0.413 920 A N 0.403 123.148 122.820 -0.125 0.000 1.933 920 A HA -0.226 4.170 4.320 0.126 0.000 0.218 920 A C 2.003 179.562 177.584 -0.043 0.000 1.175 920 A CA 1.991 53.999 52.037 -0.050 0.000 0.628 920 A CB -0.636 18.337 19.000 -0.046 0.000 0.814 920 A HN 0.342 nan 8.150 nan 0.000 0.444 921 D N -1.119 119.211 120.400 -0.117 0.000 2.178 921 D HA -0.067 4.649 4.640 0.126 0.000 0.202 921 D C 1.456 177.806 176.300 0.083 0.000 0.974 921 D CA 0.856 54.826 54.000 -0.049 0.000 0.841 921 D CB -0.244 40.493 40.800 -0.106 0.000 0.953 921 D HN 0.407 nan 8.370 nan 0.000 0.478 922 F N 0.918 120.719 119.950 -0.247 0.000 2.293 922 F HA -0.011 4.591 4.527 0.125 0.000 0.297 922 F C 2.019 177.698 175.800 -0.201 0.000 1.089 922 F CA 0.523 58.254 58.000 -0.449 0.000 1.377 922 F CB -0.688 37.742 39.000 -0.950 0.000 1.051 922 F HN -0.094 nan 8.300 nan 0.000 0.511 923 D N -0.013 120.490 120.400 0.170 0.000 2.183 923 D HA -0.127 4.589 4.640 0.126 0.000 0.203 923 D C 1.801 178.204 176.300 0.172 0.000 0.969 923 D CA 0.911 55.054 54.000 0.238 0.000 0.842 923 D CB -0.258 40.650 40.800 0.181 0.000 0.957 923 D HN 0.127 nan 8.370 nan 0.000 0.484 924 D N -0.109 120.364 120.400 0.121 0.000 2.264 924 D HA -0.054 4.661 4.640 0.126 0.000 0.208 924 D C 2.170 178.555 176.300 0.141 0.000 0.966 924 D CA 0.202 54.266 54.000 0.106 0.000 0.864 924 D CB 0.055 40.898 40.800 0.071 0.000 0.933 924 D HN 0.260 nan 8.370 nan 0.000 0.499 925 L N 0.198 121.519 121.223 0.164 0.000 2.141 925 L HA -0.119 4.296 4.340 0.126 0.000 0.209 925 L C 2.367 179.448 176.870 0.351 0.000 1.094 925 L CA 0.442 55.421 54.840 0.231 0.000 0.763 925 L CB -0.257 41.861 42.059 0.098 0.000 0.908 925 L HN 0.046 nan 8.230 nan 0.000 0.437 926 L N -1.070 120.334 121.223 0.301 0.000 2.187 926 L HA -0.209 4.207 4.340 0.126 0.000 0.213 926 L C 2.386 179.372 176.870 0.193 0.000 1.100 926 L CA 0.892 55.873 54.840 0.235 0.000 0.765 926 L CB -0.653 41.495 42.059 0.147 0.000 0.904 926 L HN 0.147 nan 8.230 nan 0.000 0.437 927 S N -1.112 114.688 115.700 0.166 0.000 2.555 927 S HA -0.015 4.531 4.470 0.126 0.000 0.230 927 S C 0.808 175.483 174.600 0.125 0.000 0.978 927 S CA 0.494 58.766 58.200 0.120 0.000 0.934 927 S CB -0.200 63.055 63.200 0.092 0.000 0.766 927 S HN 0.307 nan 8.310 nan 0.000 0.533 928 K N 1.625 122.138 120.400 0.189 0.000 2.326 928 K HA 0.116 4.512 4.320 0.126 0.000 0.275 928 K C -1.907 174.742 176.600 0.082 0.000 1.018 928 K CA -1.798 54.574 56.287 0.141 0.000 0.962 928 K CB 0.552 33.170 32.500 0.197 0.000 0.953 928 K HN -0.116 nan 8.250 nan 0.000 0.475 929 P HA -0.234 nan 4.420 nan 0.000 0.216 929 P C 0.619 177.884 177.300 -0.058 0.000 1.150 929 P CA 1.505 64.597 63.100 -0.013 0.000 0.837 929 P CB 0.144 31.828 31.700 -0.026 0.000 0.786 930 K N -1.504 118.787 120.400 -0.181 0.000 2.362 930 K HA -0.055 4.340 4.320 0.126 0.000 0.200 930 K C 0.455 176.859 176.600 -0.327 0.000 1.046 930 K CA 1.329 57.418 56.287 -0.329 0.000 0.952 930 K CB -0.659 31.514 32.500 -0.545 0.000 0.753 930 K HN 0.072 nan 8.250 nan 0.000 0.466 931 F N 1.688 121.682 119.950 0.073 0.000 2.791 931 F HA 0.241 4.844 4.527 0.127 0.000 0.308 931 F C 1.347 177.145 175.800 -0.004 0.000 1.138 931 F CA -1.007 57.023 58.000 0.051 0.000 1.294 931 F CB 0.499 39.586 39.000 0.145 0.000 0.975 931 F HN 0.089 nan 8.300 nan 0.000 0.512 932 S N -0.945 114.832 115.700 0.128 0.000 2.447 932 S HA -0.073 4.472 4.470 0.126 0.000 0.233 932 S C 2.111 176.735 174.600 0.040 0.000 1.006 932 S CA 1.096 59.338 58.200 0.070 0.000 0.957 932 S CB -0.587 62.636 63.200 0.039 0.000 0.773 932 S HN 0.376 nan 8.310 nan 0.000 0.507 933 G N 0.843 109.671 108.800 0.046 0.000 3.088 933 G HA2 0.387 4.423 3.960 0.126 0.000 0.212 933 G HA3 0.387 4.423 3.960 0.126 0.000 0.212 933 G C 0.087 174.961 174.900 -0.043 0.000 1.173 933 G CA -0.234 44.874 45.100 0.014 0.000 0.779 933 G HN 0.410 nan 8.290 nan 0.000 0.540 934 V N 0.380 120.245 119.914 -0.082 0.000 2.465 934 V HA 0.420 4.616 4.120 0.126 0.000 0.279 934 V C -0.402 175.566 176.094 -0.210 0.000 1.045 934 V CA -0.637 61.512 62.300 -0.251 0.000 0.938 934 V CB 1.635 33.118 31.823 -0.566 0.000 0.986 934 V HN 0.255 nan 8.190 nan 0.000 0.467 935 E N 3.664 123.726 120.200 -0.230 0.000 2.331 935 E HA 0.253 4.678 4.350 0.126 0.000 0.243 935 E C -0.279 176.194 176.600 -0.212 0.000 0.925 935 E CA -0.473 55.825 56.400 -0.171 0.000 0.760 935 E CB 0.861 30.489 29.700 -0.120 0.000 1.254 935 E HN 0.566 nan 8.360 nan 0.000 0.419 936 K N 4.172 124.446 120.400 -0.210 0.000 2.491 936 K HA -0.014 4.382 4.320 0.126 0.000 0.279 936 K C 0.208 176.672 176.600 -0.228 0.000 1.026 936 K CA 0.260 56.377 56.287 -0.283 0.000 1.070 936 K CB 0.439 32.808 32.500 -0.219 0.000 0.887 936 K HN 0.594 nan 8.250 nan 0.000 0.481 937 I N 4.011 124.403 120.570 -0.296 0.000 2.729 937 I HA -0.052 4.194 4.170 0.126 0.000 0.256 937 I C 0.065 176.057 176.117 -0.208 0.000 1.115 937 I CA 0.922 62.084 61.300 -0.230 0.000 1.446 937 I CB 0.097 37.902 38.000 -0.324 0.000 1.176 937 I HN 0.686 nan 8.210 nan 0.000 0.446 938 K N -1.173 119.068 120.400 -0.265 0.000 2.658 938 K HA 0.483 4.878 4.320 0.126 0.000 0.293 938 K C -1.299 175.177 176.600 -0.207 0.000 1.026 938 K CA -0.870 55.303 56.287 -0.189 0.000 0.871 938 K CB 0.922 33.336 32.500 -0.144 0.000 1.524 938 K HN -0.207 nan 8.250 nan 0.000 0.400 939 T N 1.107 115.598 114.554 -0.106 0.000 2.794 939 T HA 0.563 4.989 4.350 0.126 0.000 0.280 939 T C -0.249 174.437 174.700 -0.024 0.000 0.987 939 T CA -0.683 61.390 62.100 -0.045 0.000 0.993 939 T CB 0.391 69.263 68.868 0.007 0.000 0.939 939 T HN 0.409 nan 8.240 nan 0.000 0.449 940 I N 2.956 123.532 120.570 0.009 0.000 2.354 940 I HA 0.540 4.785 4.170 0.126 0.000 0.286 940 I C 1.278 177.400 176.117 0.008 0.000 1.007 940 I CA 0.019 61.331 61.300 0.020 0.000 1.167 940 I CB 0.719 38.757 38.000 0.063 0.000 1.320 940 I HN 0.953 nan 8.210 nan 0.000 0.458 941 G N 5.079 113.870 108.800 -0.015 0.000 2.665 941 G HA2 -0.366 3.669 3.960 0.126 0.000 0.326 941 G HA3 -0.366 3.669 3.960 0.126 0.000 0.326 941 G C 0.642 175.496 174.900 -0.077 0.000 1.231 941 G CA 0.662 45.741 45.100 -0.036 0.000 0.992 941 G HN 0.982 nan 8.290 nan 0.000 0.549 942 S N -0.199 115.445 115.700 -0.094 0.000 2.526 942 S HA 0.590 5.135 4.470 0.126 0.000 0.245 942 S C 0.062 174.622 174.600 -0.067 0.000 1.103 942 S CA 0.796 58.879 58.200 -0.195 0.000 1.095 942 S CB 0.549 63.497 63.200 -0.420 0.000 0.826 942 S HN 0.909 nan 8.310 nan 0.000 0.468 943 T N 2.397 116.967 114.554 0.026 0.000 2.786 943 T HA 0.351 4.777 4.350 0.126 0.000 0.283 943 T C -1.429 173.370 174.700 0.166 0.000 0.992 943 T CA -0.325 61.844 62.100 0.115 0.000 0.954 943 T CB 0.672 69.623 68.868 0.138 0.000 0.934 943 T HN 0.411 nan 8.240 nan 0.000 0.440 944 Y N 4.245 124.576 120.300 0.052 0.000 2.365 944 Y HA 0.504 5.128 4.550 0.123 0.000 0.340 944 Y C 0.048 175.914 175.900 -0.058 0.000 1.016 944 Y CA -0.840 57.275 58.100 0.025 0.000 1.196 944 Y CB 0.686 39.190 38.460 0.072 0.000 1.167 944 Y HN 0.549 nan 8.280 nan 0.000 0.509 945 M N 6.387 125.732 119.600 -0.424 0.000 2.181 945 M HA 0.768 5.324 4.480 0.126 0.000 0.323 945 M C -1.708 174.223 176.300 -0.615 0.000 1.004 945 M CA -0.376 54.567 55.300 -0.594 0.000 0.941 945 M CB 0.779 32.961 32.600 -0.697 0.000 1.579 945 M HN 0.733 nan 8.290 nan 0.000 0.427 946 A N 3.766 126.287 122.820 -0.498 0.000 2.515 946 A HA 1.025 5.421 4.320 0.126 0.000 0.296 946 A C -1.669 175.703 177.584 -0.352 0.000 1.094 946 A CA -0.506 51.285 52.037 -0.409 0.000 0.718 946 A CB 1.791 20.592 19.000 -0.331 0.000 1.307 946 A HN 1.041 nan 8.150 nan 0.000 0.408 947 A N 0.055 122.684 122.820 -0.318 0.000 2.527 947 A HA 0.975 5.371 4.320 0.126 0.000 0.293 947 A C -0.242 177.204 177.584 -0.231 0.000 1.117 947 A CA 0.029 51.911 52.037 -0.259 0.000 0.723 947 A CB 1.427 20.265 19.000 -0.269 0.000 1.313 947 A HN 2.040 nan 8.150 nan 0.000 0.411 948 T N -2.558 111.882 114.554 -0.190 0.000 2.906 948 T HA 0.661 5.087 4.350 0.126 0.000 0.295 948 T C 0.624 175.130 174.700 -0.323 0.000 1.061 948 T CA 0.122 62.115 62.100 -0.179 0.000 1.000 948 T CB 1.389 70.227 68.868 -0.050 0.000 1.103 948 T HN 2.574 nan 8.240 nan 0.000 0.486 949 G N 0.706 109.311 108.800 -0.325 0.000 2.141 949 G HA2 -0.209 3.826 3.960 0.126 0.000 0.231 949 G HA3 -0.209 3.826 3.960 0.126 0.000 0.231 949 G C 0.528 175.348 174.900 -0.134 0.000 0.984 949 G CA 0.207 45.063 45.100 -0.407 0.000 0.660 949 G HN 0.807 nan 8.290 nan 0.000 0.525 950 L N 0.599 121.737 121.223 -0.143 0.000 2.313 950 L HA 0.170 4.585 4.340 0.126 0.000 0.214 950 L C 2.117 179.082 176.870 0.159 0.000 1.119 950 L CA 1.382 56.154 54.840 -0.113 0.000 0.809 950 L CB 0.131 42.078 42.059 -0.186 0.000 0.933 950 L HN 0.201 nan 8.230 nan 0.000 0.449 951 S N 0.452 116.194 115.700 0.070 0.000 2.767 951 S HA 0.418 4.964 4.470 0.126 0.000 0.253 951 S C 0.499 175.152 174.600 0.088 0.000 1.082 951 S CA -0.128 58.116 58.200 0.074 0.000 1.148 951 S CB -0.310 62.905 63.200 0.025 0.000 0.808 951 S HN 0.325 nan 8.310 nan 0.000 0.466 952 A N 0.702 123.613 122.820 0.152 0.000 2.309 952 A HA 0.862 5.257 4.320 0.126 0.000 0.317 952 A C -0.142 177.462 177.584 0.032 0.000 1.134 952 A CA -0.723 51.373 52.037 0.099 0.000 0.866 952 A CB 0.486 19.558 19.000 0.120 0.000 1.329 952 A HN 0.294 nan 8.150 nan 0.000 0.477 965 Q N 0.023 119.656 119.800 -0.279 0.000 2.079 965 Q HA -0.060 4.356 4.340 0.126 0.000 0.200 965 Q C 0.101 175.745 176.000 -0.594 0.000 0.974 965 Q CA 1.975 57.495 55.803 -0.471 0.000 0.840 965 Q CB -0.002 28.294 28.738 -0.737 0.000 0.898 965 Q HN 0.374 nan 8.270 nan 0.000 0.430 966 Y N -0.436 119.715 120.300 -0.248 0.000 2.839 966 Y HA 0.234 4.861 4.550 0.128 0.000 0.361 966 Y C 1.064 176.731 175.900 -0.390 0.000 1.008 966 Y CA -0.281 57.552 58.100 -0.445 0.000 1.534 966 Y CB -0.231 38.048 38.460 -0.301 0.000 1.395 966 Y HN 0.129 nan 8.280 nan 0.000 0.534 967 M N 0.328 119.767 119.600 -0.269 0.000 2.200 967 M HA -0.163 4.393 4.480 0.126 0.000 0.265 967 M C 1.872 178.138 176.300 -0.056 0.000 1.066 967 M CA 1.970 57.206 55.300 -0.107 0.000 1.127 967 M CB -0.039 32.528 32.600 -0.056 0.000 1.379 967 M HN 0.723 nan 8.290 nan 0.000 0.420 968 H N -0.661 118.454 119.070 0.074 0.000 2.423 968 H HA 0.011 4.642 4.556 0.125 0.000 0.297 968 H C 1.753 177.129 175.328 0.079 0.000 1.075 968 H CA 1.619 57.710 56.048 0.070 0.000 1.342 968 H CB -1.210 28.581 29.762 0.049 0.000 1.395 968 H HN 0.395 nan 8.280 nan 0.000 0.530 969 I N 1.045 121.705 120.570 0.151 0.000 2.127 969 I HA -0.201 4.045 4.170 0.126 0.000 0.241 969 I C 2.689 178.888 176.117 0.136 0.000 1.075 969 I CA 1.683 63.068 61.300 0.140 0.000 1.334 969 I CB -0.549 37.451 38.000 -0.000 0.000 1.040 969 I HN 0.571 nan 8.210 nan 0.000 0.405 970 G N -0.785 108.100 108.800 0.142 0.000 2.598 970 G HA2 -0.127 3.908 3.960 0.126 0.000 0.215 970 G HA3 -0.127 3.908 3.960 0.126 0.000 0.215 970 G C 1.522 176.586 174.900 0.273 0.000 1.131 970 G CA 0.971 46.221 45.100 0.249 0.000 0.785 970 G HN 0.305 nan 8.290 nan 0.000 0.539 971 T N 0.560 115.252 114.554 0.230 0.000 2.976 971 T HA -0.003 4.423 4.350 0.126 0.000 0.257 971 T C 2.248 177.144 174.700 0.325 0.000 1.051 971 T CA 0.914 63.188 62.100 0.290 0.000 1.141 971 T CB -0.061 68.955 68.868 0.247 0.000 0.881 971 T HN 0.207 nan 8.240 nan 0.000 0.461 972 M N 1.366 121.094 119.600 0.212 0.000 2.149 972 M HA -0.049 4.506 4.480 0.126 0.000 0.261 972 M C 2.021 178.432 176.300 0.185 0.000 1.064 972 M CA 1.314 56.707 55.300 0.155 0.000 1.102 972 M CB -0.534 32.118 32.600 0.086 0.000 1.369 972 M HN 0.032 nan 8.290 nan 0.000 0.408 973 V N 0.141 120.150 119.914 0.158 0.000 2.270 973 V HA -0.240 3.955 4.120 0.126 0.000 0.245 973 V C 2.362 178.601 176.094 0.241 0.000 1.043 973 V CA 1.849 64.200 62.300 0.085 0.000 1.014 973 V CB -0.816 30.976 31.823 -0.053 0.000 0.645 973 V HN 0.434 nan 8.190 nan 0.000 0.447 974 E N -0.591 119.847 120.200 0.397 0.000 2.233 974 E HA -0.273 4.153 4.350 0.126 0.000 0.199 974 E C 1.927 178.838 176.600 0.519 0.000 1.004 974 E CA 1.601 58.302 56.400 0.502 0.000 0.819 974 E CB -0.300 29.697 29.700 0.495 0.000 0.738 974 E HN 0.672 nan 8.360 nan 0.000 0.478 975 F N 0.446 120.486 119.950 0.150 0.000 2.270 975 F HA 0.070 4.672 4.527 0.125 0.000 0.295 975 F C 2.158 177.793 175.800 -0.275 0.000 1.087 975 F CA 1.050 58.833 58.000 -0.362 0.000 1.365 975 F CB -0.114 38.582 39.000 -0.506 0.000 1.056 975 F HN -0.048 nan 8.300 nan 0.000 0.506 976 A N -0.980 121.755 122.820 -0.142 0.000 1.970 976 A HA -0.130 4.265 4.320 0.126 0.000 0.216 976 A C 1.854 179.255 177.584 -0.305 0.000 1.170 976 A CA 1.058 52.919 52.037 -0.294 0.000 0.645 976 A CB -1.359 17.514 19.000 -0.212 0.000 0.816 976 A HN 0.467 nan 8.150 nan 0.000 0.447 977 Y N 0.158 120.389 120.300 -0.115 0.000 2.333 977 Y HA -0.115 4.513 4.550 0.129 0.000 0.290 977 Y C 2.775 178.605 175.900 -0.116 0.000 1.144 977 Y CA 0.679 58.736 58.100 -0.072 0.000 1.228 977 Y CB -0.422 38.050 38.460 0.020 0.000 0.985 977 Y HN 0.352 nan 8.280 nan 0.000 0.542 978 A N -0.163 122.624 122.820 -0.054 0.000 1.872 978 A HA -0.096 4.300 4.320 0.126 0.000 0.214 978 A C 2.223 179.609 177.584 -0.329 0.000 1.187 978 A CA 1.210 53.158 52.037 -0.148 0.000 0.614 978 A CB -0.995 17.898 19.000 -0.179 0.000 0.826 978 A HN 0.421 nan 8.150 nan 0.000 0.442 979 L N -0.150 120.678 121.223 -0.659 0.000 2.081 979 L HA -0.192 4.223 4.340 0.126 0.000 0.212 979 L C 2.414 179.072 176.870 -0.354 0.000 1.080 979 L CA 1.147 55.453 54.840 -0.890 0.000 0.754 979 L CB -0.767 40.477 42.059 -1.359 0.000 0.893 979 L HN 0.236 nan 8.230 nan 0.000 0.433 980 V N 0.291 120.074 119.914 -0.218 0.000 2.594 980 V HA -0.184 4.012 4.120 0.126 0.000 0.253 980 V C 2.533 178.635 176.094 0.014 0.000 1.069 980 V CA 1.872 64.141 62.300 -0.051 0.000 1.082 980 V CB -1.007 30.803 31.823 -0.022 0.000 0.680 980 V HN 0.581 nan 8.190 nan 0.000 0.469 981 G N -0.592 108.208 108.800 0.001 0.000 2.408 981 G HA2 -0.121 3.914 3.960 0.126 0.000 0.215 981 G HA3 -0.121 3.914 3.960 0.126 0.000 0.215 981 G C 1.665 176.595 174.900 0.051 0.000 1.156 981 G CA 0.195 45.313 45.100 0.030 0.000 0.793 981 G HN 0.334 nan 8.290 nan 0.000 0.535 982 K N 0.068 120.514 120.400 0.076 0.000 2.025 982 K HA 0.085 4.481 4.320 0.126 0.000 0.207 982 K C 2.349 179.030 176.600 0.136 0.000 1.049 982 K CA 0.329 56.700 56.287 0.140 0.000 0.933 982 K CB -0.862 31.810 32.500 0.286 0.000 0.714 982 K HN 0.249 nan 8.250 nan 0.000 0.438 983 L N 2.321 123.669 121.223 0.209 0.000 2.046 983 L HA -0.183 4.232 4.340 0.126 0.000 0.208 983 L C 1.453 178.378 176.870 0.091 0.000 1.077 983 L CA 1.896 56.819 54.840 0.140 0.000 0.747 983 L CB -0.916 41.267 42.059 0.206 0.000 0.896 983 L HN 0.121 nan 8.230 nan 0.000 0.432 984 D N -0.629 119.813 120.400 0.070 0.000 2.149 984 D HA -0.157 4.558 4.640 0.126 0.000 0.198 984 D C 2.190 178.495 176.300 0.008 0.000 0.990 984 D CA 1.452 55.472 54.000 0.034 0.000 0.839 984 D CB -0.090 40.725 40.800 0.026 0.000 0.948 984 D HN 0.433 nan 8.370 nan 0.000 0.460 985 A N 0.235 123.070 122.820 0.026 0.000 1.855 985 A HA -0.127 4.269 4.320 0.126 0.000 0.215 985 A C 2.282 179.898 177.584 0.052 0.000 1.191 985 A CA 0.914 52.969 52.037 0.029 0.000 0.613 985 A CB -0.796 18.245 19.000 0.068 0.000 0.829 985 A HN 0.150 nan 8.150 nan 0.000 0.442 986 I N 0.689 121.295 120.570 0.059 0.000 2.113 986 I HA -0.351 3.895 4.170 0.126 0.000 0.242 986 I C 2.200 178.337 176.117 0.033 0.000 1.064 986 I CA 1.683 63.019 61.300 0.060 0.000 1.320 986 I CB -0.464 37.540 38.000 0.005 0.000 1.028 986 I HN 0.304 nan 8.210 nan 0.000 0.406 987 N N 0.505 119.220 118.700 0.025 0.000 2.091 987 N HA -0.277 4.539 4.740 0.126 0.000 0.193 987 N C 1.836 177.255 175.510 -0.153 0.000 1.021 987 N CA 1.448 54.484 53.050 -0.024 0.000 0.862 987 N CB -0.391 38.088 38.487 -0.013 0.000 1.018 987 N HN 0.313 nan 8.380 nan 0.000 0.429 988 K N 0.279 120.548 120.400 -0.218 0.000 2.009 988 K HA -0.122 4.273 4.320 0.126 0.000 0.210 988 K C 1.606 177.844 176.600 -0.604 0.000 1.049 988 K CA 1.549 57.588 56.287 -0.414 0.000 0.929 988 K CB -0.244 31.965 32.500 -0.484 0.000 0.714 988 K HN 0.425 nan 8.250 nan 0.000 0.440 989 H N -1.427 117.484 119.070 -0.266 0.000 2.555 989 H HA 0.069 4.700 4.556 0.126 0.000 0.269 989 H C 1.135 176.312 175.328 -0.252 0.000 0.988 989 H CA 1.000 56.881 56.048 -0.277 0.000 1.178 989 H CB 0.347 30.039 29.762 -0.118 0.000 1.373 989 H HN 0.277 nan 8.280 nan 0.000 0.588 990 S N -0.495 115.137 115.700 -0.114 0.000 2.578 990 S HA 0.062 4.607 4.470 0.126 0.000 0.231 990 S C 0.007 174.703 174.600 0.159 0.000 0.994 990 S CA -0.701 57.545 58.200 0.078 0.000 0.956 990 S CB -0.644 62.623 63.200 0.112 0.000 0.870 990 S HN 0.279 nan 8.310 nan 0.000 0.494 991 F N 1.703 121.656 119.950 0.005 0.000 2.829 991 F HA -0.175 4.427 4.527 0.125 0.000 0.237 991 F C 0.504 176.265 175.800 -0.064 0.000 1.017 991 F CA 0.485 58.471 58.000 -0.023 0.000 0.882 991 F CB -1.967 37.032 39.000 -0.002 0.000 0.795 991 F HN 0.440 nan 8.300 nan 0.000 0.848 992 N N 0.225 118.903 118.700 -0.036 0.000 2.774 992 N HA 0.390 5.205 4.740 0.126 0.000 0.264 992 N C -1.329 174.041 175.510 -0.234 0.000 1.415 992 N CA -0.594 52.331 53.050 -0.207 0.000 0.815 992 N CB 2.090 40.330 38.487 -0.411 0.000 1.514 992 N HN 0.109 nan 8.380 nan 0.000 0.523 993 D N 0.485 120.671 120.400 -0.356 0.000 2.739 993 D HA 0.297 5.013 4.640 0.126 0.000 0.335 993 D C -1.108 175.084 176.300 -0.181 0.000 1.216 993 D CA -0.236 53.647 54.000 -0.195 0.000 0.808 993 D CB -0.393 40.339 40.800 -0.114 0.000 1.121 993 D HN 0.195 nan 8.370 nan 0.000 0.499 994 F N 1.700 121.648 119.950 -0.003 0.000 2.467 994 F HA 0.313 4.912 4.527 0.121 0.000 0.362 994 F C 1.120 176.930 175.800 0.016 0.000 1.090 994 F CA -0.164 57.842 58.000 0.010 0.000 1.202 994 F CB 0.681 39.678 39.000 -0.004 0.000 1.113 994 F HN -0.193 nan 8.300 nan 0.000 0.541 995 K N 3.511 124.048 120.400 0.229 0.000 2.156 995 K HA 0.582 4.977 4.320 0.126 0.000 0.250 995 K C -1.107 175.566 176.600 0.122 0.000 0.955 995 K CA -1.040 55.325 56.287 0.131 0.000 0.855 995 K CB 2.606 35.152 32.500 0.077 0.000 1.101 995 K HN 0.474 nan 8.250 nan 0.000 0.434 996 L N 1.060 122.325 121.223 0.070 0.000 2.325 996 L HA 0.453 4.869 4.340 0.126 0.000 0.278 996 L C -0.423 176.458 176.870 0.018 0.000 1.023 996 L CA -0.301 54.565 54.840 0.044 0.000 0.811 996 L CB 1.316 43.379 42.059 0.005 0.000 1.249 996 L HN 0.538 nan 8.230 nan 0.000 0.431 997 R N 3.915 124.433 120.500 0.030 0.000 2.371 997 R HA 0.641 5.056 4.340 0.126 0.000 0.312 997 R C -1.933 174.389 176.300 0.037 0.000 0.980 997 R CA -0.524 55.595 56.100 0.031 0.000 0.867 997 R CB 1.272 31.601 30.300 0.049 0.000 1.163 997 R HN 0.542 nan 8.270 nan 0.000 0.492 998 V N 3.351 123.276 119.914 0.019 0.000 2.398 998 V HA 0.598 4.793 4.120 0.126 0.000 0.286 998 V C 0.458 176.586 176.094 0.056 0.000 1.026 998 V CA -0.671 61.644 62.300 0.024 0.000 0.868 998 V CB 1.745 33.540 31.823 -0.048 0.000 0.982 998 V HN 0.880 nan 8.190 nan 0.000 0.443 999 G N 4.736 113.589 108.800 0.089 0.000 2.415 999 G HA2 0.783 4.818 3.960 0.126 0.000 0.327 999 G HA3 0.783 4.818 3.960 0.126 0.000 0.327 999 G C -1.068 173.894 174.900 0.104 0.000 1.182 999 G CA -0.469 44.685 45.100 0.091 0.000 0.924 999 G HN 0.597 nan 8.290 nan 0.000 0.470 1000 I N 1.852 122.466 120.570 0.073 0.000 2.534 1000 I HA 0.345 4.590 4.170 0.126 0.000 0.288 1000 I C -0.533 175.629 176.117 0.075 0.000 1.077 1000 I CA -0.721 60.621 61.300 0.069 0.000 1.051 1000 I CB 2.320 40.345 38.000 0.041 0.000 1.234 1000 I HN 0.487 nan 8.210 nan 0.000 0.425 1001 N N 4.839 123.590 118.700 0.085 0.000 2.380 1001 N HA 0.513 5.329 4.740 0.126 0.000 0.290 1001 N C -1.628 173.958 175.510 0.126 0.000 1.236 1001 N CA -0.507 52.588 53.050 0.074 0.000 0.780 1001 N CB 2.099 40.605 38.487 0.033 0.000 1.438 1001 N HN 0.693 nan 8.380 nan 0.000 0.491 1002 H N -0.360 118.728 119.070 0.030 0.000 2.895 1002 H HA 0.772 5.402 4.556 0.124 0.000 0.373 1002 H C -0.690 174.666 175.328 0.047 0.000 1.174 1002 H CA -0.444 55.633 56.048 0.049 0.000 1.144 1002 H CB 1.903 31.714 29.762 0.081 0.000 1.793 1002 H HN 0.829 nan 8.280 nan 0.000 0.551 1003 G N 0.954 109.795 108.800 0.067 0.000 2.343 1003 G HA2 0.165 4.201 3.960 0.126 0.000 0.289 1003 G HA3 0.165 4.201 3.960 0.126 0.000 0.289 1003 G C -3.380 171.573 174.900 0.088 0.000 1.295 1003 G CA -0.955 44.159 45.100 0.023 0.000 0.869 1003 G HN 0.532 nan 8.290 nan 0.000 0.522 1004 P HA 0.417 nan 4.420 nan 0.000 0.268 1004 P C 0.306 177.656 177.300 0.083 0.000 1.204 1004 P CA 0.199 63.361 63.100 0.103 0.000 0.768 1004 P CB 1.377 33.129 31.700 0.088 0.000 0.842 1005 V N 1.354 121.332 119.914 0.106 0.000 3.145 1005 V HA 0.696 4.891 4.120 0.126 0.000 0.311 1005 V C -0.518 175.670 176.094 0.156 0.000 1.238 1005 V CA -1.097 61.249 62.300 0.077 0.000 1.066 1005 V CB 1.742 33.540 31.823 -0.042 0.000 1.144 1005 V HN 0.212 nan 8.190 nan 0.000 0.465 1006 I N 1.016 121.685 120.570 0.165 0.000 2.498 1006 I HA 0.849 5.094 4.170 0.126 0.000 0.290 1006 I C 0.051 176.307 176.117 0.232 0.000 1.032 1006 I CA -0.256 61.189 61.300 0.242 0.000 1.073 1006 I CB 1.750 39.874 38.000 0.207 0.000 1.251 1006 I HN 1.123 nan 8.210 nan 0.000 0.426 1007 A N 4.033 127.002 122.820 0.247 0.000 2.365 1007 A HA 1.023 5.418 4.320 0.126 0.000 0.318 1007 A C -0.243 177.517 177.584 0.294 0.000 1.091 1007 A CA -0.054 52.028 52.037 0.074 0.000 0.763 1007 A CB 1.465 20.456 19.000 -0.016 0.000 1.248 1007 A HN 1.022 nan 8.150 nan 0.000 0.442 1008 G N -0.625 108.274 108.800 0.166 0.000 2.320 1008 G HA2 0.574 4.610 3.960 0.126 0.000 0.297 1008 G HA3 0.574 4.610 3.960 0.126 0.000 0.297 1008 G C -0.747 174.398 174.900 0.408 0.000 1.344 1008 G CA -0.011 45.353 45.100 0.440 0.000 0.851 1008 G HN 1.748 nan 8.290 nan 0.000 0.567 1009 V N -0.611 119.563 119.914 0.434 0.000 3.003 1009 V HA 0.788 4.984 4.120 0.126 0.000 0.305 1009 V C 0.570 176.863 176.094 0.332 0.000 1.078 1009 V CA -0.766 61.738 62.300 0.340 0.000 1.083 1009 V CB 1.452 33.425 31.823 0.250 0.000 1.039 1009 V HN 0.871 nan 8.190 nan 0.000 0.481 1010 I N 1.373 122.101 120.570 0.263 0.000 2.827 1010 I HA 0.752 4.998 4.170 0.126 0.000 0.298 1010 I C 0.102 176.302 176.117 0.139 0.000 1.235 1010 I CA 0.764 62.191 61.300 0.211 0.000 1.021 1010 I CB 1.433 39.638 38.000 0.341 0.000 1.259 1010 I HN 1.259 nan 8.210 nan 0.000 0.427 1011 G N 4.257 113.114 108.800 0.095 0.000 2.862 1011 G HA2 0.074 4.110 3.960 0.126 0.000 0.686 1011 G HA3 0.074 4.110 3.960 0.126 0.000 0.686 1011 G C 0.372 175.308 174.900 0.060 0.000 1.134 1011 G CA 0.033 45.174 45.100 0.069 0.000 0.791 1011 G HN 1.235 nan 8.290 nan 0.000 0.592 1012 A N 1.685 124.531 122.820 0.044 0.000 1.855 1012 A HA 0.017 4.413 4.320 0.126 0.000 0.215 1012 A C 2.416 180.021 177.584 0.035 0.000 1.191 1012 A CA 2.347 54.406 52.037 0.037 0.000 0.613 1012 A CB -0.379 18.636 19.000 0.026 0.000 0.829 1012 A HN 0.793 nan 8.150 nan 0.000 0.442 1013 Q N -0.331 119.488 119.800 0.032 0.000 1.990 1013 Q HA -0.051 4.365 4.340 0.126 0.000 0.200 1013 Q C 0.938 176.957 176.000 0.032 0.000 0.980 1013 Q CA 1.393 57.213 55.803 0.029 0.000 0.832 1013 Q CB -0.245 28.508 28.738 0.025 0.000 0.897 1013 Q HN 0.617 nan 8.270 nan 0.000 0.427 1014 K N 1.363 121.785 120.400 0.037 0.000 2.540 1014 K HA 0.298 4.693 4.320 0.126 0.000 0.218 1014 K C -2.601 174.031 176.600 0.053 0.000 1.017 1014 K CA -1.928 54.383 56.287 0.039 0.000 1.029 1014 K CB 1.153 33.673 32.500 0.034 0.000 1.348 1014 K HN -0.128 nan 8.250 nan 0.000 0.508 1015 P HA -0.010 nan 4.420 nan 0.000 0.262 1015 P C -1.146 176.211 177.300 0.095 0.000 1.199 1015 P CA 0.271 63.422 63.100 0.086 0.000 0.763 1015 P CB 0.657 32.408 31.700 0.085 0.000 0.790 1016 Q N 1.785 121.653 119.800 0.113 0.000 2.394 1016 Q HA 0.365 4.781 4.340 0.126 0.000 0.273 1016 Q C -1.238 174.852 176.000 0.150 0.000 1.089 1016 Q CA -0.888 54.981 55.803 0.110 0.000 0.812 1016 Q CB 2.189 30.966 28.738 0.064 0.000 1.353 1016 Q HN 0.390 nan 8.270 nan 0.000 0.438 1017 Y N 1.667 121.959 120.300 -0.013 0.000 2.327 1017 Y HA 0.343 4.968 4.550 0.126 0.000 0.336 1017 Y C -0.907 174.890 175.900 -0.171 0.000 1.035 1017 Y CA 0.276 58.349 58.100 -0.045 0.000 1.165 1017 Y CB 0.804 39.235 38.460 -0.049 0.000 1.181 1017 Y HN 0.600 nan 8.280 nan 0.000 0.494 1018 D N 5.005 124.925 120.400 -0.801 0.000 2.602 1018 D HA 0.436 5.152 4.640 0.126 0.000 0.236 1018 D C -1.510 173.877 176.300 -1.521 0.000 1.209 1018 D CA -0.551 52.810 54.000 -1.066 0.000 0.831 1018 D CB 1.620 41.837 40.800 -0.972 0.000 1.478 1018 D HN 0.541 nan 8.370 nan 0.000 0.438 1019 I N -1.110 118.682 120.570 -1.296 0.000 2.447 1019 I HA 0.602 4.848 4.170 0.126 0.000 0.287 1019 I C -0.457 175.226 176.117 -0.723 0.000 1.023 1019 I CA -0.753 60.012 61.300 -0.892 0.000 1.083 1019 I CB 1.353 39.013 38.000 -0.567 0.000 1.245 1019 I HN 0.135 nan 8.210 nan 0.000 0.434 1020 W N 4.222 125.429 121.300 -0.155 0.000 2.848 1020 W HA 0.763 5.499 4.660 0.127 0.000 0.396 1020 W C 0.567 177.047 176.519 -0.066 0.000 1.553 1020 W CA -0.155 57.130 57.345 -0.099 0.000 1.488 1020 W CB 1.151 30.546 29.460 -0.109 0.000 1.732 1020 W HN 0.986 nan 8.180 nan 0.000 0.681 1021 G N 0.543 109.482 108.800 0.233 0.000 2.629 1021 G HA2 -0.275 3.761 3.960 0.126 0.000 0.686 1021 G HA3 -0.275 3.761 3.960 0.126 0.000 0.686 1021 G C 0.321 175.265 174.900 0.073 0.000 1.232 1021 G CA -0.059 45.112 45.100 0.118 0.000 0.803 1021 G HN 0.648 nan 8.290 nan 0.000 0.638 1022 N N -0.292 118.436 118.700 0.047 0.000 2.137 1022 N HA -0.197 4.619 4.740 0.126 0.000 0.190 1022 N C 2.207 177.728 175.510 0.017 0.000 1.017 1022 N CA 2.530 55.596 53.050 0.026 0.000 0.859 1022 N CB -0.211 38.284 38.487 0.012 0.000 1.002 1022 N HN 0.696 nan 8.380 nan 0.000 0.428 1023 T N 0.889 115.452 114.554 0.014 0.000 2.649 1023 T HA -0.154 4.272 4.350 0.126 0.000 0.268 1023 T C 2.030 176.747 174.700 0.028 0.000 1.036 1023 T CA 1.889 63.991 62.100 0.004 0.000 1.157 1023 T CB -0.467 68.403 68.868 0.002 0.000 0.861 1023 T HN 0.116 nan 8.240 nan 0.000 0.445 1024 V N 2.279 122.218 119.914 0.043 0.000 2.307 1024 V HA -0.165 4.030 4.120 0.126 0.000 0.245 1024 V C 2.461 178.616 176.094 0.102 0.000 1.045 1024 V CA 1.484 63.847 62.300 0.105 0.000 1.024 1024 V CB -0.705 31.156 31.823 0.063 0.000 0.651 1024 V HN 0.429 nan 8.190 nan 0.000 0.449 1025 N N 0.625 119.346 118.700 0.036 0.000 2.037 1025 N HA -0.176 4.639 4.740 0.126 0.000 0.196 1025 N C 1.855 177.338 175.510 -0.045 0.000 1.034 1025 N CA 1.666 54.706 53.050 -0.018 0.000 0.861 1025 N CB -0.802 37.681 38.487 -0.007 0.000 1.039 1025 N HN 0.348 nan 8.380 nan 0.000 0.427 1026 V N 1.712 121.616 119.914 -0.018 0.000 2.332 1026 V HA -0.242 3.953 4.120 0.126 0.000 0.248 1026 V C 2.426 178.513 176.094 -0.012 0.000 1.055 1026 V CA 1.884 64.170 62.300 -0.023 0.000 1.038 1026 V CB -0.975 30.837 31.823 -0.018 0.000 0.651 1026 V HN 0.355 nan 8.190 nan 0.000 0.450 1027 A N -0.856 121.992 122.820 0.046 0.000 1.908 1027 A HA -0.254 4.141 4.320 0.126 0.000 0.218 1027 A C 2.567 180.176 177.584 0.042 0.000 1.181 1027 A CA 2.330 54.448 52.037 0.136 0.000 0.627 1027 A CB -0.801 18.370 19.000 0.285 0.000 0.818 1027 A HN 0.521 nan 8.150 nan 0.000 0.445 1028 S N -0.652 114.897 115.700 -0.252 0.000 2.356 1028 S HA -0.172 4.373 4.470 0.126 0.000 0.223 1028 S C 2.122 176.495 174.600 -0.379 0.000 1.032 1028 S CA 1.201 58.919 58.200 -0.804 0.000 1.005 1028 S CB -0.355 62.353 63.200 -0.819 0.000 0.867 1028 S HN 0.541 nan 8.310 nan 0.000 0.449 1029 R N 0.337 120.714 120.500 -0.205 0.000 2.237 1029 R HA 0.147 4.563 4.340 0.126 0.000 0.219 1029 R C 1.884 178.137 176.300 -0.078 0.000 1.080 1029 R CA 0.733 56.759 56.100 -0.123 0.000 0.995 1029 R CB -0.518 29.732 30.300 -0.084 0.000 0.875 1029 R HN 0.524 nan 8.270 nan 0.000 0.462 1030 M N -0.093 119.472 119.600 -0.058 0.000 2.495 1030 M HA -0.043 4.513 4.480 0.126 0.000 0.237 1030 M C 1.067 177.374 176.300 0.011 0.000 1.131 1030 M CA 0.606 55.896 55.300 -0.017 0.000 1.032 1030 M CB 0.137 32.738 32.600 0.001 0.000 1.513 1030 M HN -0.071 nan 8.290 nan 0.000 0.488 1031 D N 0.135 120.525 120.400 -0.017 0.000 2.214 1031 D HA -0.092 4.624 4.640 0.126 0.000 0.217 1031 D C 1.912 178.209 176.300 -0.005 0.000 0.973 1031 D CA 1.863 55.869 54.000 0.010 0.000 0.880 1031 D CB 0.054 40.859 40.800 0.009 0.000 1.031 1031 D HN 0.207 nan 8.370 nan 0.000 0.468 1032 S N -0.965 114.702 115.700 -0.055 0.000 2.419 1032 S HA -0.141 4.405 4.470 0.126 0.000 0.233 1032 S C 1.840 176.435 174.600 -0.009 0.000 1.016 1032 S CA 1.505 59.682 58.200 -0.039 0.000 0.974 1032 S CB -1.151 62.005 63.200 -0.073 0.000 0.786 1032 S HN 0.414 nan 8.310 nan 0.000 0.492 1033 T N -0.974 113.577 114.554 -0.006 0.000 3.244 1033 T HA 0.537 4.963 4.350 0.126 0.000 0.254 1033 T C 0.833 175.567 174.700 0.058 0.000 1.024 1033 T CA -0.089 62.020 62.100 0.015 0.000 0.920 1033 T CB -0.035 68.830 68.868 -0.004 0.000 1.042 1033 T HN 0.387 nan 8.240 nan 0.000 0.572 1034 G N 0.875 109.720 108.800 0.075 0.000 2.494 1034 G HA2 0.561 4.596 3.960 0.126 0.000 0.270 1034 G HA3 0.561 4.596 3.960 0.126 0.000 0.270 1034 G C -0.962 174.035 174.900 0.162 0.000 1.423 1034 G CA -0.522 44.666 45.100 0.147 0.000 1.055 1034 G HN 0.432 nan 8.290 nan 0.000 0.536 1035 V N -0.215 119.787 119.914 0.145 0.000 2.841 1035 V HA 0.335 4.531 4.120 0.126 0.000 0.310 1035 V C 0.141 176.215 176.094 -0.033 0.000 1.090 1035 V CA -0.714 61.589 62.300 0.005 0.000 0.930 1035 V CB 1.851 33.563 31.823 -0.185 0.000 1.014 1035 V HN 0.606 nan 8.190 nan 0.000 0.425 1036 L N 2.986 124.191 121.223 -0.030 0.000 2.506 1036 L HA 0.141 4.557 4.340 0.126 0.000 0.281 1036 L C 1.271 178.107 176.870 -0.057 0.000 1.228 1036 L CA 0.695 55.523 54.840 -0.020 0.000 0.850 1036 L CB -0.094 41.966 42.059 0.002 0.000 1.110 1036 L HN 0.832 nan 8.230 nan 0.000 0.496 1037 D N -0.291 120.086 120.400 -0.038 0.000 2.921 1037 D HA -0.168 4.547 4.640 0.126 0.000 0.202 1037 D C 0.058 176.307 176.300 -0.085 0.000 1.082 1037 D CA 1.504 55.474 54.000 -0.049 0.000 1.014 1037 D CB -0.146 40.633 40.800 -0.035 0.000 1.120 1037 D HN 0.392 nan 8.370 nan 0.000 0.416 1038 K N 0.182 120.516 120.400 -0.110 0.000 2.156 1038 K HA 0.589 4.984 4.320 0.126 0.000 0.250 1038 K C 0.378 176.959 176.600 -0.033 0.000 0.955 1038 K CA -0.704 55.511 56.287 -0.120 0.000 0.855 1038 K CB 1.525 33.828 32.500 -0.330 0.000 1.101 1038 K HN 0.055 nan 8.250 nan 0.000 0.434 1039 I N 1.682 122.247 120.570 -0.008 0.000 2.331 1039 I HA 0.161 4.406 4.170 0.126 0.000 0.292 1039 I C 0.365 176.585 176.117 0.172 0.000 0.998 1039 I CA -0.314 60.992 61.300 0.009 0.000 1.267 1039 I CB 1.215 39.133 38.000 -0.136 0.000 1.386 1039 I HN 0.261 nan 8.210 nan 0.000 0.476 1040 Q N 6.655 126.544 119.800 0.149 0.000 2.333 1040 Q HA 0.610 5.025 4.340 0.126 0.000 0.265 1040 Q C -1.114 174.907 176.000 0.035 0.000 0.989 1040 Q CA -0.672 55.194 55.803 0.105 0.000 0.842 1040 Q CB 1.992 30.785 28.738 0.091 0.000 1.262 1040 Q HN 0.653 nan 8.270 nan 0.000 0.451 1041 V N 0.513 120.440 119.914 0.021 0.000 3.046 1041 V HA 0.730 4.926 4.120 0.126 0.000 0.316 1041 V C 0.110 176.230 176.094 0.045 0.000 1.104 1041 V CA -0.619 61.702 62.300 0.035 0.000 1.006 1041 V CB 1.437 33.282 31.823 0.036 0.000 1.058 1041 V HN 0.850 nan 8.190 nan 0.000 0.440 1042 T N -1.744 112.833 114.554 0.039 0.000 2.788 1042 T HA 0.348 4.774 4.350 0.126 0.000 0.280 1042 T C 0.910 175.635 174.700 0.042 0.000 0.984 1042 T CA 0.609 62.736 62.100 0.045 0.000 0.972 1042 T CB 1.258 70.124 68.868 -0.004 0.000 1.039 1042 T HN 0.969 nan 8.240 nan 0.000 0.530 1043 E N 0.558 120.791 120.200 0.055 0.000 2.023 1043 E HA -0.238 4.188 4.350 0.126 0.000 0.196 1043 E C 1.882 178.394 176.600 -0.146 0.000 1.003 1043 E CA 1.816 58.173 56.400 -0.071 0.000 0.809 1043 E CB -0.118 29.614 29.700 0.054 0.000 0.755 1043 E HN 0.823 nan 8.360 nan 0.000 0.449 1044 E N -0.043 120.121 120.200 -0.060 0.000 2.204 1044 E HA -0.142 4.284 4.350 0.126 0.000 0.195 1044 E C 1.941 178.576 176.600 0.058 0.000 0.990 1044 E CA 1.664 58.050 56.400 -0.024 0.000 0.821 1044 E CB -0.942 28.754 29.700 -0.007 0.000 0.750 1044 E HN 0.213 nan 8.360 nan 0.000 0.477 1045 T N 0.110 114.722 114.554 0.097 0.000 2.821 1045 T HA -0.149 4.277 4.350 0.126 0.000 0.267 1045 T C 1.944 176.637 174.700 -0.012 0.000 1.046 1045 T CA 1.387 63.576 62.100 0.149 0.000 1.139 1045 T CB -0.389 68.587 68.868 0.181 0.000 0.871 1045 T HN 0.294 nan 8.240 nan 0.000 0.454 1046 S N 0.745 116.388 115.700 -0.094 0.000 2.383 1046 S HA 0.010 4.555 4.470 0.126 0.000 0.227 1046 S C 2.007 176.513 174.600 -0.157 0.000 1.026 1046 S CA 0.645 58.742 58.200 -0.171 0.000 0.981 1046 S CB -0.526 62.407 63.200 -0.445 0.000 0.818 1046 S HN 0.415 nan 8.310 nan 0.000 0.472 1047 L N 1.347 122.472 121.223 -0.164 0.000 1.989 1047 L HA -0.135 4.280 4.340 0.126 0.000 0.211 1047 L C 2.434 179.242 176.870 -0.103 0.000 1.071 1047 L CA 1.136 55.898 54.840 -0.130 0.000 0.749 1047 L CB -0.689 41.302 42.059 -0.114 0.000 0.890 1047 L HN 0.351 nan 8.230 nan 0.000 0.431 1048 I N 0.064 120.550 120.570 -0.139 0.000 2.118 1048 I HA -0.322 3.924 4.170 0.126 0.000 0.241 1048 I C 2.586 178.678 176.117 -0.041 0.000 1.070 1048 I CA 1.801 62.999 61.300 -0.170 0.000 1.327 1048 I CB -1.245 36.555 38.000 -0.332 0.000 1.034 1048 I HN 0.291 nan 8.210 nan 0.000 0.405 1049 L N 0.016 121.245 121.223 0.011 0.000 2.127 1049 L HA -0.239 4.176 4.340 0.126 0.000 0.211 1049 L C 2.709 179.675 176.870 0.160 0.000 1.089 1049 L CA 1.286 56.221 54.840 0.158 0.000 0.757 1049 L CB -0.557 41.590 42.059 0.146 0.000 0.899 1049 L HN 0.358 nan 8.230 nan 0.000 0.434 1050 Q N -0.603 119.234 119.800 0.061 0.000 2.079 1050 Q HA -0.158 4.257 4.340 0.126 0.000 0.200 1050 Q C 2.046 178.057 176.000 0.018 0.000 0.974 1050 Q CA 1.916 57.744 55.803 0.041 0.000 0.840 1050 Q CB -0.181 28.558 28.738 0.001 0.000 0.898 1050 Q HN 0.572 nan 8.270 nan 0.000 0.430 1051 T N -1.898 112.659 114.554 0.005 0.000 3.227 1051 T HA 0.072 4.497 4.350 0.126 0.000 0.257 1051 T C 1.126 175.829 174.700 0.005 0.000 1.162 1051 T CA 0.395 62.497 62.100 0.003 0.000 1.051 1051 T CB -0.105 68.765 68.868 0.004 0.000 0.953 1051 T HN 0.164 nan 8.240 nan 0.000 0.535 1052 L N -0.868 120.359 121.223 0.005 0.000 2.966 1052 L HA 0.540 4.956 4.340 0.126 0.000 0.262 1052 L C 1.714 178.500 176.870 -0.139 0.000 1.165 1052 L CA -0.069 54.751 54.840 -0.033 0.000 0.978 1052 L CB 0.105 42.177 42.059 0.021 0.000 1.337 1052 L HN 0.420 nan 8.230 nan 0.000 0.563 1053 G N -0.432 108.306 108.800 -0.104 0.000 2.179 1053 G HA2 -0.280 3.755 3.960 0.126 0.000 0.220 1053 G HA3 -0.280 3.755 3.960 0.126 0.000 0.220 1053 G C -0.114 174.693 174.900 -0.156 0.000 0.990 1053 G CA -0.458 44.552 45.100 -0.150 0.000 0.646 1053 G HN 0.279 nan 8.290 nan 0.000 0.517 1054 Y N 1.956 122.273 120.300 0.029 0.000 2.313 1054 Y HA 0.500 5.130 4.550 0.133 0.000 0.332 1054 Y C 1.359 177.286 175.900 0.044 0.000 1.071 1054 Y CA 0.157 58.286 58.100 0.049 0.000 1.169 1054 Y CB 1.357 39.859 38.460 0.070 0.000 1.192 1054 Y HN 0.229 nan 8.280 nan 0.000 0.487 1055 T N 0.589 115.290 114.554 0.244 0.000 2.909 1055 T HA 0.645 5.071 4.350 0.126 0.000 0.286 1055 T C -0.326 174.475 174.700 0.168 0.000 1.002 1055 T CA -0.549 61.647 62.100 0.160 0.000 1.074 1055 T CB 0.708 69.650 68.868 0.124 0.000 0.984 1055 T HN 0.667 nan 8.240 nan 0.000 0.495 1056 C N 1.344 120.731 119.300 0.145 0.000 3.154 1056 C HA 0.892 5.428 4.460 0.126 0.000 0.312 1056 C C -0.209 174.908 174.990 0.211 0.000 1.349 1056 C CA -0.659 58.464 59.018 0.175 0.000 1.518 1056 C CB 2.070 29.892 27.740 0.138 0.000 1.934 1056 C HN 1.116 nan 8.230 nan 0.000 0.462 1057 T N 0.322 115.037 114.554 0.269 0.000 2.952 1057 T HA 0.336 4.761 4.350 0.126 0.000 0.305 1057 T C -0.814 173.987 174.700 0.169 0.000 1.064 1057 T CA -0.289 61.949 62.100 0.230 0.000 1.008 1057 T CB 1.291 70.282 68.868 0.205 0.000 1.078 1057 T HN 0.885 nan 8.240 nan 0.000 0.459 1058 C N 3.571 122.852 119.300 -0.033 0.000 2.514 1058 C HA 0.403 4.938 4.460 0.126 0.000 0.392 1058 C C 2.136 176.930 174.990 -0.326 0.000 1.294 1058 C CA -0.271 58.432 59.018 -0.525 0.000 1.957 1058 C CB -0.404 26.978 27.740 -0.597 0.000 2.541 1058 C HN 1.096 nan 8.230 nan 0.000 0.569 1059 R N 3.820 124.023 120.500 -0.496 0.000 2.093 1059 R HA 0.364 4.779 4.340 0.126 0.000 0.224 1059 R C 1.138 177.300 176.300 -0.229 0.000 1.101 1059 R CA 1.640 57.523 56.100 -0.362 0.000 0.979 1059 R CB -0.195 29.685 30.300 -0.701 0.000 0.877 1059 R HN 1.172 nan 8.270 nan 0.000 0.441 1060 G N -0.012 108.605 108.800 -0.304 0.000 2.358 1060 G HA2 -0.076 3.959 3.960 0.126 0.000 0.198 1060 G HA3 -0.076 3.959 3.960 0.126 0.000 0.198 1060 G C -1.299 173.489 174.900 -0.186 0.000 1.220 1060 G CA -0.300 44.680 45.100 -0.200 0.000 1.187 1060 G HN 0.102 nan 8.290 nan 0.000 0.544 1061 I N 1.193 121.692 120.570 -0.117 0.000 2.404 1061 I HA 0.636 4.882 4.170 0.126 0.000 0.293 1061 I C -0.098 175.975 176.117 -0.074 0.000 0.992 1061 I CA -0.748 60.498 61.300 -0.089 0.000 1.149 1061 I CB 1.679 39.642 38.000 -0.060 0.000 1.315 1061 I HN 0.458 nan 8.210 nan 0.000 0.446 1062 I N 5.925 126.454 120.570 -0.069 0.000 2.493 1062 I HA 0.289 4.535 4.170 0.126 0.000 0.298 1062 I C -0.107 175.986 176.117 -0.040 0.000 0.998 1062 I CA -0.647 60.621 61.300 -0.053 0.000 1.137 1062 I CB 1.747 39.711 38.000 -0.060 0.000 1.310 1062 I HN 0.523 nan 8.210 nan 0.000 0.445 1063 N N 6.157 124.838 118.700 -0.032 0.000 2.462 1063 N HA 0.211 5.026 4.740 0.126 0.000 0.242 1063 N C -1.172 174.322 175.510 -0.028 0.000 1.010 1063 N CA -0.214 52.820 53.050 -0.027 0.000 0.939 1063 N CB 1.044 39.518 38.487 -0.022 0.000 1.127 1063 N HN 0.214 nan 8.380 nan 0.000 0.509 1064 V N 3.952 123.849 119.914 -0.028 0.000 2.461 1064 V HA 0.143 4.339 4.120 0.126 0.000 0.275 1064 V C 0.930 177.009 176.094 -0.025 0.000 1.047 1064 V CA -0.724 61.558 62.300 -0.030 0.000 0.955 1064 V CB 1.030 32.835 31.823 -0.030 0.000 0.988 1064 V HN 0.504 nan 8.190 nan 0.000 0.471 1065 K N 3.402 123.786 120.400 -0.026 0.000 2.430 1065 K HA 0.262 4.658 4.320 0.126 0.000 0.280 1065 K C 1.254 177.844 176.600 -0.017 0.000 1.063 1065 K CA 1.094 57.369 56.287 -0.021 0.000 1.071 1065 K CB -0.115 32.372 32.500 -0.022 0.000 0.899 1065 K HN 1.098 nan 8.250 nan 0.000 0.473 1066 G N 3.534 112.326 108.800 -0.014 0.000 2.199 1066 G HA2 -0.297 3.739 3.960 0.126 0.000 0.254 1066 G HA3 -0.297 3.739 3.960 0.126 0.000 0.254 1066 G C 0.722 175.616 174.900 -0.010 0.000 0.982 1066 G CA 0.618 45.712 45.100 -0.011 0.000 0.632 1066 G HN 0.663 nan 8.290 nan 0.000 0.529 1067 K N 0.172 120.564 120.400 -0.013 0.000 2.438 1067 K HA 0.461 4.856 4.320 0.126 0.000 0.206 1067 K C 1.411 178.003 176.600 -0.014 0.000 1.081 1067 K CA 1.061 57.341 56.287 -0.013 0.000 1.053 1067 K CB 0.462 32.953 32.500 -0.015 0.000 0.908 1067 K HN 1.618 nan 8.250 nan 0.000 0.556 1068 G N 1.589 110.380 108.800 -0.015 0.000 2.693 1068 G HA2 -0.235 3.801 3.960 0.126 0.000 0.226 1068 G HA3 -0.235 3.801 3.960 0.126 0.000 0.226 1068 G C -0.999 173.891 174.900 -0.018 0.000 1.354 1068 G CA -0.287 44.804 45.100 -0.015 0.000 0.873 1068 G HN 0.302 nan 8.290 nan 0.000 0.562 1069 D N 0.324 120.713 120.400 -0.017 0.000 2.399 1069 D HA 0.534 5.250 4.640 0.126 0.000 0.241 1069 D C 0.593 176.880 176.300 -0.021 0.000 1.133 1069 D CA 1.392 55.379 54.000 -0.021 0.000 0.890 1069 D CB 0.981 41.769 40.800 -0.020 0.000 1.201 1069 D HN 1.235 nan 8.370 nan 0.000 0.432 1070 L N -1.554 119.653 121.223 -0.027 0.000 2.643 1070 L HA 0.428 4.844 4.340 0.126 0.000 0.256 1070 L C -0.693 176.156 176.870 -0.035 0.000 0.931 1070 L CA -1.044 53.782 54.840 -0.022 0.000 0.895 1070 L CB 1.305 43.354 42.059 -0.017 0.000 1.430 1070 L HN 0.022 nan 8.230 nan 0.000 0.419 1071 K N 1.316 121.706 120.400 -0.017 0.000 2.297 1071 K HA 0.644 5.039 4.320 0.126 0.000 0.286 1071 K C -0.308 176.282 176.600 -0.017 0.000 1.053 1071 K CA 0.212 56.470 56.287 -0.048 0.000 0.940 1071 K CB 0.790 33.290 32.500 0.000 0.000 1.019 1071 K HN 0.970 nan 8.250 nan 0.000 0.475 1072 T N 0.514 114.968 114.554 -0.166 0.000 2.942 1072 T HA 0.490 4.915 4.350 0.126 0.000 0.289 1072 T C -1.044 173.451 174.700 -0.342 0.000 1.044 1072 T CA -0.703 61.324 62.100 -0.122 0.000 1.023 1072 T CB 0.800 69.552 68.868 -0.193 0.000 1.123 1072 T HN 0.363 nan 8.240 nan 0.000 0.512 1073 Y N -0.177 119.965 120.300 -0.263 0.000 2.457 1073 Y HA 0.632 5.264 4.550 0.137 0.000 0.343 1073 Y C -0.629 175.097 175.900 -0.290 0.000 0.994 1073 Y CA -1.673 56.276 58.100 -0.251 0.000 1.031 1073 Y CB 1.517 39.922 38.460 -0.092 0.000 1.246 1073 Y HN 0.619 nan 8.280 nan 0.000 0.449 1074 F N 1.336 121.357 119.950 0.119 0.000 2.389 1074 F HA 0.480 5.002 4.527 -0.008 0.000 0.337 1074 F C 0.248 176.098 175.800 0.083 0.000 1.112 1074 F CA -1.051 56.990 58.000 0.068 0.000 1.192 1074 F CB 0.527 39.548 39.000 0.036 0.000 1.185 1074 F HN 0.049 nan 8.300 nan 0.000 0.552 1075 V N 3.330 123.388 119.914 0.240 0.000 2.607 1075 V HA 0.236 4.431 4.120 0.126 0.000 0.289 1075 V C 0.006 176.199 176.094 0.167 0.000 1.053 1075 V CA -0.923 61.460 62.300 0.137 0.000 0.996 1075 V CB 0.859 32.679 31.823 -0.005 0.000 0.995 1075 V HN 0.658 nan 8.190 nan 0.000 0.476 1076 N N 1.899 120.704 118.700 0.175 0.000 2.477 1076 N HA 0.492 5.307 4.740 0.126 0.000 0.284 1076 N C -0.038 175.596 175.510 0.207 0.000 1.182 1076 N CA -0.553 52.597 53.050 0.167 0.000 0.949 1076 N CB 1.055 39.628 38.487 0.143 0.000 1.204 1076 N HN 0.645 nan 8.380 nan 0.000 0.526 1077 T N 0.000 114.658 114.554 0.173 0.000 3.816 1077 T HA 0.000 4.426 4.350 0.126 0.000 0.228 1077 T CA 0.000 62.188 62.100 0.146 0.000 1.349 1077 T CB 0.000 68.933 68.868 0.109 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658