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 2gvz_1_B DATA FIRST_RESID 880 DATA SEQUENCE QSYDCVCVMF ASIPDFKEFY TESDVNKEGL ECLRLLNEII ADFDDLLSKP DATA SEQUENCE KFSGVEKIKT IGSTYMAATG LSAIXXXXXX XXXXRQYMHI GTMVEFAYAL DATA SEQUENCE VGKLDAINKH SFNDFKLRVG INHGPVIAGV IGAQKPQYDI WGNTVNVASR DATA SEQUENCE MDSTGVLDKI QVTEETSLIL QTLGYTCTCR GIINVKGKGD LKTYFVNT 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 880 Q HA 0.000 nan 4.340 nan 0.000 0.214 880 Q C 0.000 176.048 176.000 0.080 0.000 1.003 880 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 880 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 881 S N 0.289 115.978 115.700 -0.020 0.000 2.472 881 S HA 0.750 5.220 4.470 -0.001 0.000 0.303 881 S C -1.095 173.463 174.600 -0.070 0.000 1.099 881 S CA -0.473 57.767 58.200 0.067 0.000 1.077 881 S CB 0.643 63.883 63.200 0.067 0.000 1.031 881 S HN 0.472 nan 8.310 nan 0.000 0.487 882 Y N 0.731 121.066 120.300 0.059 0.000 2.545 882 Y HA 0.439 4.989 4.550 -0.001 0.000 0.324 882 Y C 0.956 176.891 175.900 0.058 0.000 1.220 882 Y CA -1.098 57.032 58.100 0.049 0.000 1.290 882 Y CB 0.930 39.413 38.460 0.039 0.000 1.355 882 Y HN 0.660 nan 8.280 nan 0.000 0.516 883 D N -0.723 119.808 120.400 0.219 0.000 2.449 883 D HA 0.103 4.743 4.640 -0.001 0.000 0.210 883 D C -0.387 176.033 176.300 0.200 0.000 1.094 883 D CA 0.616 54.722 54.000 0.176 0.000 0.846 883 D CB 0.592 41.477 40.800 0.142 0.000 1.003 883 D HN 0.274 nan 8.370 nan 0.000 0.504 884 C N 1.539 120.935 119.300 0.160 0.000 3.027 884 C HA 0.492 4.952 4.460 -0.001 0.000 0.350 884 C C -1.424 173.604 174.990 0.063 0.000 1.042 884 C CA -0.372 58.675 59.018 0.049 0.000 1.350 884 C CB -0.364 27.185 27.740 -0.318 0.000 1.809 884 C HN -0.078 nan 8.230 nan 0.000 0.513 885 V N 5.461 125.426 119.914 0.084 0.000 2.419 885 V HA 0.307 4.427 4.120 -0.001 0.000 0.287 885 V C 0.487 176.616 176.094 0.059 0.000 1.017 885 V CA -0.469 61.849 62.300 0.029 0.000 0.844 885 V CB 1.187 32.974 31.823 -0.058 0.000 1.011 885 V HN 0.911 nan 8.190 nan 0.000 0.429 886 C N 7.249 126.582 119.300 0.055 0.000 2.595 886 C HA 0.402 4.861 4.460 -0.001 0.000 0.374 886 C C 0.521 175.536 174.990 0.042 0.000 1.250 886 C CA -0.178 58.870 59.018 0.050 0.000 1.595 886 C CB -1.134 26.586 27.740 -0.034 0.000 2.257 886 C HN 0.650 nan 8.230 nan 0.000 0.568 887 V N 8.724 128.684 119.914 0.075 0.000 2.465 887 V HA 0.393 4.513 4.120 -0.001 0.000 0.279 887 V C 0.268 176.464 176.094 0.170 0.000 1.045 887 V CA -0.120 62.239 62.300 0.098 0.000 0.938 887 V CB 1.379 33.296 31.823 0.158 0.000 0.986 887 V HN 0.874 nan 8.190 nan 0.000 0.467 888 M N 5.357 125.050 119.600 0.155 0.000 2.263 888 M HA 0.595 5.075 4.480 -0.001 0.000 0.295 888 M C -2.155 174.298 176.300 0.254 0.000 1.028 888 M CA -0.349 55.088 55.300 0.230 0.000 0.921 888 M CB 1.811 34.503 32.600 0.153 0.000 1.601 888 M HN 0.510 nan 8.290 nan 0.000 0.440 889 F N 2.639 122.622 119.950 0.055 0.000 2.458 889 F HA 0.767 5.293 4.527 -0.001 0.000 0.330 889 F C 0.228 176.088 175.800 0.100 0.000 1.082 889 F CA -0.781 57.258 58.000 0.066 0.000 0.995 889 F CB 2.232 41.257 39.000 0.042 0.000 1.170 889 F HN 0.636 nan 8.300 nan 0.000 0.478 890 A N 1.859 124.845 122.820 0.277 0.000 3.007 890 A HA 0.555 4.875 4.320 -0.001 0.000 0.314 890 A C -0.596 177.109 177.584 0.202 0.000 1.153 890 A CA -0.536 51.633 52.037 0.219 0.000 0.780 890 A CB -0.067 19.052 19.000 0.198 0.000 1.258 890 A HN 0.649 nan 8.150 nan 0.000 0.460 891 S N 0.755 116.559 115.700 0.174 0.000 2.672 891 S HA 0.814 5.283 4.470 -0.001 0.000 0.276 891 S C -0.146 174.519 174.600 0.109 0.000 1.207 891 S CA -0.542 57.738 58.200 0.133 0.000 1.002 891 S CB 1.200 64.483 63.200 0.139 0.000 0.998 891 S HN 0.489 nan 8.310 nan 0.000 0.542 892 I N 2.077 122.700 120.570 0.089 0.000 2.502 892 I HA 0.287 4.457 4.170 -0.001 0.000 0.276 892 I C -2.097 174.136 176.117 0.193 0.000 1.057 892 I CA -2.182 59.195 61.300 0.129 0.000 1.163 892 I CB 1.934 39.962 38.000 0.047 0.000 1.288 892 I HN 0.487 nan 8.210 nan 0.000 0.479 893 P HA -0.131 nan 4.420 nan 0.000 0.218 893 P C 0.794 178.231 177.300 0.229 0.000 1.149 893 P CA 1.143 64.347 63.100 0.173 0.000 0.817 893 P CB 0.152 31.927 31.700 0.125 0.000 0.785 894 D N -1.768 118.796 120.400 0.273 0.000 2.389 894 D HA -0.157 4.483 4.640 -0.001 0.000 0.221 894 D C 1.368 177.956 176.300 0.481 0.000 0.974 894 D CA 0.810 54.995 54.000 0.309 0.000 0.923 894 D CB -0.347 40.634 40.800 0.301 0.000 0.892 894 D HN 0.254 nan 8.370 nan 0.000 0.518 895 F N 1.296 121.445 119.950 0.331 0.000 2.374 895 F HA 0.063 4.590 4.527 -0.001 0.000 0.291 895 F C 2.263 178.241 175.800 0.297 0.000 1.084 895 F CA 0.422 58.629 58.000 0.344 0.000 1.413 895 F CB 0.182 39.259 39.000 0.127 0.000 1.099 895 F HN -0.321 nan 8.300 nan 0.000 0.534 896 K N 0.646 121.260 120.400 0.357 0.000 2.228 896 K HA -0.275 4.045 4.320 -0.001 0.000 0.205 896 K C 1.882 178.589 176.600 0.178 0.000 1.045 896 K CA 2.116 58.552 56.287 0.248 0.000 0.931 896 K CB -0.120 32.488 32.500 0.181 0.000 0.727 896 K HN 0.630 nan 8.250 nan 0.000 0.458 897 E N -0.879 119.408 120.200 0.145 0.000 2.075 897 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 897 E C 1.948 178.560 176.600 0.019 0.000 0.969 897 E CA 0.395 56.841 56.400 0.078 0.000 0.815 897 E CB -0.719 29.024 29.700 0.070 0.000 0.776 897 E HN 0.246 nan 8.360 nan 0.000 0.457 898 F N 1.641 121.520 119.950 -0.119 0.000 2.236 898 F HA -0.138 4.388 4.527 -0.001 0.000 0.302 898 F C 0.693 176.338 175.800 -0.259 0.000 1.073 898 F CA 0.616 58.491 58.000 -0.208 0.000 1.336 898 F CB -0.144 38.713 39.000 -0.239 0.000 1.040 898 F HN 0.053 nan 8.300 nan 0.000 0.507 899 Y N 2.547 122.629 120.300 -0.363 0.000 2.587 899 Y HA 0.225 4.775 4.550 -0.001 0.000 0.344 899 Y C -0.307 175.463 175.900 -0.216 0.000 1.061 899 Y CA -0.427 57.513 58.100 -0.268 0.000 1.370 899 Y CB -0.217 38.221 38.460 -0.037 0.000 1.163 899 Y HN -0.125 nan 8.280 nan 0.000 0.527 900 T N 6.285 120.419 114.554 -0.699 0.000 2.856 900 T HA 0.246 4.595 4.350 -0.001 0.000 0.283 900 T C -0.832 173.459 174.700 -0.681 0.000 1.008 900 T CA -0.893 60.871 62.100 -0.559 0.000 0.997 900 T CB 1.254 69.858 68.868 -0.440 0.000 0.992 900 T HN 0.580 nan 8.240 nan 0.000 0.454 901 E N 2.325 122.245 120.200 -0.467 0.000 2.173 901 E HA 0.427 4.776 4.350 -0.001 0.000 0.249 901 E C -0.427 176.053 176.600 -0.201 0.000 0.923 901 E CA -0.410 55.783 56.400 -0.345 0.000 0.754 901 E CB 0.315 29.887 29.700 -0.212 0.000 1.177 901 E HN 0.712 nan 8.360 nan 0.000 0.430 902 S N 1.724 117.313 115.700 -0.184 0.000 2.671 902 S HA 0.308 4.778 4.470 -0.001 0.000 0.299 902 S C 0.529 175.077 174.600 -0.088 0.000 1.116 902 S CA -0.840 57.285 58.200 -0.125 0.000 0.912 902 S CB 1.607 64.727 63.200 -0.133 0.000 1.130 902 S HN 0.311 nan 8.310 nan 0.000 0.501 903 D N 0.381 120.742 120.400 -0.065 0.000 2.371 903 D HA 0.019 4.658 4.640 -0.001 0.000 0.221 903 D C 1.622 177.897 176.300 -0.041 0.000 0.986 903 D CA 0.648 54.621 54.000 -0.044 0.000 0.899 903 D CB 0.125 40.904 40.800 -0.035 0.000 0.902 903 D HN 0.378 nan 8.370 nan 0.000 0.530 904 V N 1.472 121.354 119.914 -0.054 0.000 2.374 904 V HA -0.148 3.972 4.120 -0.001 0.000 0.241 904 V C 1.307 177.375 176.094 -0.042 0.000 1.034 904 V CA 1.093 63.365 62.300 -0.046 0.000 1.037 904 V CB -0.601 31.187 31.823 -0.057 0.000 0.682 904 V HN 0.153 nan 8.190 nan 0.000 0.463 905 N N 0.454 119.115 118.700 -0.066 0.000 2.509 905 N HA -0.032 4.708 4.740 -0.001 0.000 0.239 905 N C 0.361 175.850 175.510 -0.036 0.000 1.215 905 N CA -0.127 52.889 53.050 -0.057 0.000 0.882 905 N CB -0.654 37.763 38.487 -0.117 0.000 1.189 905 N HN 0.263 nan 8.380 nan 0.000 0.490 906 K N 0.195 120.582 120.400 -0.022 0.000 3.003 906 K HA -0.261 4.059 4.320 -0.001 0.000 0.257 906 K C -0.528 176.067 176.600 -0.008 0.000 0.958 906 K CA 1.105 57.388 56.287 -0.006 0.000 0.707 906 K CB -1.970 30.539 32.500 0.015 0.000 1.279 906 K HN 0.619 nan 8.250 nan 0.000 0.479 907 E N -2.009 118.167 120.200 -0.040 0.000 2.298 907 E HA -0.163 4.186 4.350 -0.001 0.000 0.235 907 E C 0.828 177.398 176.600 -0.050 0.000 1.167 907 E CA 1.680 58.051 56.400 -0.049 0.000 0.708 907 E CB -1.787 27.907 29.700 -0.009 0.000 1.236 907 E HN 0.743 nan 8.360 nan 0.000 0.386 908 G N -1.378 107.338 108.800 -0.140 0.000 2.199 908 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.254 908 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.254 908 G C 0.834 175.843 174.900 0.182 0.000 0.982 908 G CA 0.530 45.522 45.100 -0.181 0.000 0.632 908 G HN 0.462 nan 8.290 nan 0.000 0.529 909 L N 0.882 122.176 121.223 0.118 0.000 1.982 909 L HA 0.247 4.586 4.340 -0.001 0.000 0.206 909 L C 2.509 179.471 176.870 0.153 0.000 1.078 909 L CA 2.600 57.526 54.840 0.143 0.000 0.749 909 L CB -0.423 41.689 42.059 0.087 0.000 0.894 909 L HN 0.132 nan 8.230 nan 0.000 0.436 910 E N -0.514 119.748 120.200 0.104 0.000 2.444 910 E HA -0.241 4.109 4.350 -0.001 0.000 0.204 910 E C 1.976 178.696 176.600 0.201 0.000 1.049 910 E CA 1.194 57.666 56.400 0.120 0.000 0.872 910 E CB -0.737 29.009 29.700 0.077 0.000 0.791 910 E HN 0.608 nan 8.360 nan 0.000 0.548 911 C N -0.924 118.536 119.300 0.266 0.000 3.019 911 C HA 0.244 4.703 4.460 -0.001 0.000 0.295 911 C C 2.497 177.826 174.990 0.565 0.000 1.256 911 C CA -0.445 58.862 59.018 0.483 0.000 1.706 911 C CB -0.476 27.507 27.740 0.405 0.000 2.153 911 C HN 0.327 nan 8.230 nan 0.000 0.618 912 L N 0.611 122.078 121.223 0.406 0.000 2.127 912 L HA 0.038 4.378 4.340 -0.001 0.000 0.203 912 L C 2.805 179.776 176.870 0.169 0.000 1.080 912 L CA 0.989 55.999 54.840 0.283 0.000 0.768 912 L CB -0.531 41.650 42.059 0.203 0.000 0.924 912 L HN 0.246 nan 8.230 nan 0.000 0.444 913 R N 0.309 120.906 120.500 0.162 0.000 2.170 913 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 913 R C 2.130 178.485 176.300 0.093 0.000 1.145 913 R CA 1.599 57.761 56.100 0.105 0.000 0.984 913 R CB -0.122 30.241 30.300 0.104 0.000 0.869 913 R HN 0.275 nan 8.270 nan 0.000 0.455 914 L N -0.139 121.175 121.223 0.152 0.000 2.354 914 L HA 0.052 4.392 4.340 -0.001 0.000 0.212 914 L C 1.741 178.617 176.870 0.009 0.000 1.091 914 L CA 0.970 55.873 54.840 0.104 0.000 0.828 914 L CB -0.159 42.007 42.059 0.178 0.000 0.973 914 L HN 0.169 nan 8.230 nan 0.000 0.461 915 L N -0.054 121.194 121.223 0.043 0.000 2.291 915 L HA -0.009 4.331 4.340 -0.001 0.000 0.214 915 L C 1.950 178.680 176.870 -0.233 0.000 1.120 915 L CA 1.588 56.286 54.840 -0.236 0.000 0.799 915 L CB -0.954 40.864 42.059 -0.401 0.000 0.925 915 L HN 0.452 nan 8.230 nan 0.000 0.446 916 N N -0.257 118.378 118.700 -0.108 0.000 2.173 916 N HA -0.210 4.529 4.740 -0.001 0.000 0.184 916 N C 1.789 177.236 175.510 -0.105 0.000 1.025 916 N CA 1.027 54.023 53.050 -0.089 0.000 0.852 916 N CB -0.075 38.394 38.487 -0.030 0.000 0.998 916 N HN 0.286 nan 8.380 nan 0.000 0.427 917 E N -0.201 119.947 120.200 -0.087 0.000 2.396 917 E HA -0.082 4.268 4.350 -0.001 0.000 0.200 917 E C 1.316 177.816 176.600 -0.167 0.000 1.023 917 E CA 0.834 57.178 56.400 -0.093 0.000 0.857 917 E CB -0.084 29.581 29.700 -0.059 0.000 0.775 917 E HN 0.543 nan 8.360 nan 0.000 0.525 918 I N -0.864 119.543 120.570 -0.272 0.000 2.726 918 I HA -0.111 4.058 4.170 -0.001 0.000 0.243 918 I C 1.693 177.500 176.117 -0.516 0.000 1.082 918 I CA -0.015 60.999 61.300 -0.476 0.000 1.447 918 I CB -0.202 37.389 38.000 -0.681 0.000 1.250 918 I HN 0.036 nan 8.210 nan 0.000 0.453 919 I N 1.879 122.203 120.570 -0.410 0.000 2.151 919 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 919 I C 2.891 179.004 176.117 -0.007 0.000 1.080 919 I CA 2.048 63.236 61.300 -0.187 0.000 1.339 919 I CB -1.743 36.212 38.000 -0.075 0.000 1.039 919 I HN 0.219 nan 8.210 nan 0.000 0.409 920 A N 0.290 123.088 122.820 -0.037 0.000 1.877 920 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 920 A C 2.149 179.753 177.584 0.034 0.000 1.186 920 A CA 2.050 54.096 52.037 0.016 0.000 0.620 920 A CB -0.759 18.235 19.000 -0.010 0.000 0.822 920 A HN 0.392 nan 8.150 nan 0.000 0.443 921 D N -1.630 118.762 120.400 -0.013 0.000 2.263 921 D HA -0.084 4.556 4.640 -0.001 0.000 0.208 921 D C 1.274 177.657 176.300 0.139 0.000 0.971 921 D CA 0.746 54.759 54.000 0.022 0.000 0.867 921 D CB -0.173 40.606 40.800 -0.036 0.000 0.929 921 D HN 0.340 nan 8.370 nan 0.000 0.492 922 F N 0.841 120.683 119.950 -0.180 0.000 2.512 922 F HA 0.022 4.548 4.527 -0.001 0.000 0.296 922 F C 1.945 177.671 175.800 -0.123 0.000 1.110 922 F CA 0.416 58.223 58.000 -0.321 0.000 1.446 922 F CB 0.009 38.615 39.000 -0.657 0.000 1.092 922 F HN -0.086 nan 8.300 nan 0.000 0.554 923 D N -0.486 120.054 120.400 0.233 0.000 2.323 923 D HA -0.098 4.542 4.640 -0.001 0.000 0.209 923 D C 1.281 177.689 176.300 0.180 0.000 0.973 923 D CA 0.612 54.771 54.000 0.266 0.000 0.874 923 D CB -0.201 40.727 40.800 0.214 0.000 0.930 923 D HN 0.196 nan 8.370 nan 0.000 0.521 924 D N 0.315 120.791 120.400 0.127 0.000 2.390 924 D HA -0.023 4.617 4.640 -0.001 0.000 0.235 924 D C 1.862 178.241 176.300 0.131 0.000 1.040 924 D CA 0.169 54.230 54.000 0.101 0.000 0.923 924 D CB 0.347 41.185 40.800 0.064 0.000 0.886 924 D HN 0.307 nan 8.370 nan 0.000 0.532 925 L N -0.679 120.655 121.223 0.184 0.000 2.286 925 L HA 0.048 4.387 4.340 -0.001 0.000 0.203 925 L C 2.239 179.344 176.870 0.392 0.000 1.068 925 L CA 0.145 55.167 54.840 0.303 0.000 0.811 925 L CB -0.135 42.071 42.059 0.244 0.000 0.989 925 L HN -0.038 nan 8.230 nan 0.000 0.467 926 L N -0.414 121.002 121.223 0.323 0.000 2.357 926 L HA -0.197 4.142 4.340 -0.001 0.000 0.220 926 L C 1.394 178.353 176.870 0.149 0.000 1.123 926 L CA 0.812 55.774 54.840 0.203 0.000 0.782 926 L CB -0.573 41.562 42.059 0.127 0.000 0.910 926 L HN 0.144 nan 8.230 nan 0.000 0.442 927 S N -0.952 114.835 115.700 0.144 0.000 2.552 927 S HA 0.184 4.654 4.470 -0.001 0.000 0.246 927 S C 0.291 174.939 174.600 0.080 0.000 1.019 927 S CA -0.227 58.026 58.200 0.089 0.000 1.045 927 S CB 0.001 63.242 63.200 0.068 0.000 0.784 927 S HN 0.243 nan 8.310 nan 0.000 0.453 928 K N 0.995 121.460 120.400 0.108 0.000 2.295 928 K HA 0.435 4.754 4.320 -0.001 0.000 0.239 928 K C -2.225 174.355 176.600 -0.033 0.000 0.991 928 K CA -2.312 53.998 56.287 0.038 0.000 0.845 928 K CB 1.212 33.749 32.500 0.061 0.000 1.197 928 K HN -0.227 nan 8.250 nan 0.000 0.441 929 P HA -0.098 nan 4.420 nan 0.000 0.214 929 P C 0.055 177.249 177.300 -0.176 0.000 1.162 929 P CA 1.517 64.553 63.100 -0.106 0.000 0.874 929 P CB 0.228 31.867 31.700 -0.101 0.000 0.784 930 K N -1.090 119.091 120.400 -0.365 0.000 2.113 930 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 930 K C 0.576 176.928 176.600 -0.413 0.000 1.047 930 K CA 1.312 57.267 56.287 -0.555 0.000 0.928 930 K CB -0.548 31.294 32.500 -1.097 0.000 0.716 930 K HN 0.193 nan 8.250 nan 0.000 0.446 931 F N 0.759 120.741 119.950 0.054 0.000 2.923 931 F HA 0.185 4.711 4.527 -0.001 0.000 0.314 931 F C 1.444 177.230 175.800 -0.024 0.000 1.196 931 F CA -0.924 57.091 58.000 0.026 0.000 1.320 931 F CB -0.287 38.786 39.000 0.122 0.000 0.953 931 F HN -0.060 nan 8.300 nan 0.000 0.505 932 S N -0.717 115.025 115.700 0.070 0.000 2.442 932 S HA -0.073 4.397 4.470 -0.001 0.000 0.236 932 S C 2.007 176.611 174.600 0.007 0.000 1.007 932 S CA 1.155 59.370 58.200 0.026 0.000 0.965 932 S CB -0.493 62.702 63.200 -0.009 0.000 0.773 932 S HN 0.423 nan 8.310 nan 0.000 0.504 933 G N 0.534 109.340 108.800 0.010 0.000 3.233 933 G HA2 0.415 4.375 3.960 -0.001 0.000 0.234 933 G HA3 0.415 4.375 3.960 -0.001 0.000 0.234 933 G C 0.012 174.872 174.900 -0.067 0.000 1.137 933 G CA -0.258 44.823 45.100 -0.031 0.000 0.763 933 G HN 0.392 nan 8.290 nan 0.000 0.549 934 V N 1.034 120.897 119.914 -0.085 0.000 2.488 934 V HA 0.340 4.459 4.120 -0.001 0.000 0.277 934 V C -0.197 175.756 176.094 -0.235 0.000 1.046 934 V CA -0.487 61.658 62.300 -0.257 0.000 0.986 934 V CB 1.371 32.862 31.823 -0.553 0.000 0.989 934 V HN 0.259 nan 8.190 nan 0.000 0.475 935 E N 4.262 124.323 120.200 -0.232 0.000 2.183 935 E HA 0.323 4.673 4.350 -0.001 0.000 0.271 935 E C -0.436 176.033 176.600 -0.217 0.000 0.919 935 E CA -0.668 55.628 56.400 -0.173 0.000 0.781 935 E CB 1.271 30.901 29.700 -0.117 0.000 1.140 935 E HN 0.470 nan 8.360 nan 0.000 0.402 936 K N 6.946 127.235 120.400 -0.186 0.000 2.257 936 K HA 0.151 4.471 4.320 -0.001 0.000 0.270 936 K C 0.600 177.056 176.600 -0.240 0.000 1.098 936 K CA -0.358 55.771 56.287 -0.264 0.000 0.943 936 K CB 0.139 32.501 32.500 -0.230 0.000 1.316 936 K HN 0.606 nan 8.250 nan 0.000 0.447 937 I N 2.784 123.186 120.570 -0.280 0.000 2.127 937 I HA -0.265 3.905 4.170 -0.001 0.000 0.241 937 I C 1.110 177.067 176.117 -0.266 0.000 1.075 937 I CA 1.621 62.765 61.300 -0.261 0.000 1.334 937 I CB -0.946 36.851 38.000 -0.337 0.000 1.040 937 I HN 0.699 nan 8.210 nan 0.000 0.405 938 K N 0.035 120.232 120.400 -0.338 0.000 2.719 938 K HA 0.322 4.641 4.320 -0.001 0.000 0.281 938 K C -1.191 175.214 176.600 -0.326 0.000 0.991 938 K CA -0.710 55.405 56.287 -0.286 0.000 0.760 938 K CB 1.190 33.541 32.500 -0.247 0.000 1.438 938 K HN -0.033 nan 8.250 nan 0.000 0.350 939 T N -0.147 114.273 114.554 -0.223 0.000 3.143 939 T HA 0.509 4.859 4.350 -0.001 0.000 0.312 939 T C -0.802 173.826 174.700 -0.120 0.000 0.986 939 T CA -0.696 61.302 62.100 -0.170 0.000 1.024 939 T CB 0.356 69.160 68.868 -0.106 0.000 1.030 939 T HN 0.412 nan 8.240 nan 0.000 0.448 940 I N 3.789 124.298 120.570 -0.101 0.000 2.282 940 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 940 I C 1.519 177.607 176.117 -0.050 0.000 1.090 940 I CA 0.382 61.647 61.300 -0.059 0.000 1.231 940 I CB -0.057 37.933 38.000 -0.018 0.000 1.434 940 I HN 1.092 nan 8.210 nan 0.000 0.487 941 G N 5.071 113.831 108.800 -0.068 0.000 2.952 941 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.346 941 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.346 941 G C 0.814 175.624 174.900 -0.149 0.000 1.191 941 G CA 0.814 45.859 45.100 -0.092 0.000 0.961 941 G HN 0.793 nan 8.290 nan 0.000 0.588 942 S N -0.413 115.209 115.700 -0.131 0.000 2.526 942 S HA 0.590 5.059 4.470 -0.001 0.000 0.245 942 S C -0.055 174.491 174.600 -0.091 0.000 1.103 942 S CA 0.732 58.799 58.200 -0.220 0.000 1.095 942 S CB 0.824 63.886 63.200 -0.229 0.000 0.826 942 S HN 0.885 nan 8.310 nan 0.000 0.468 943 T N 2.183 116.720 114.554 -0.028 0.000 2.985 943 T HA 0.305 4.655 4.350 -0.001 0.000 0.315 943 T C -1.368 173.369 174.700 0.062 0.000 1.001 943 T CA -0.370 61.761 62.100 0.053 0.000 1.016 943 T CB 0.505 69.426 68.868 0.088 0.000 0.993 943 T HN 0.371 nan 8.240 nan 0.000 0.454 944 Y N 3.943 124.232 120.300 -0.020 0.000 2.496 944 Y HA 0.402 4.952 4.550 -0.001 0.000 0.334 944 Y C 0.300 176.122 175.900 -0.131 0.000 1.080 944 Y CA -0.527 57.562 58.100 -0.020 0.000 1.355 944 Y CB 0.588 39.124 38.460 0.127 0.000 1.193 944 Y HN 0.571 nan 8.280 nan 0.000 0.523 945 M N 6.848 126.172 119.600 -0.460 0.000 2.027 945 M HA 0.637 5.117 4.480 -0.001 0.000 0.329 945 M C -1.274 174.721 176.300 -0.508 0.000 0.971 945 M CA -0.298 54.640 55.300 -0.604 0.000 0.933 945 M CB 0.099 32.228 32.600 -0.785 0.000 1.392 945 M HN 0.724 nan 8.290 nan 0.000 0.394 946 A N 3.761 126.387 122.820 -0.323 0.000 2.284 946 A HA 1.050 5.369 4.320 -0.001 0.000 0.317 946 A C -0.999 176.462 177.584 -0.204 0.000 1.120 946 A CA -0.425 51.454 52.037 -0.264 0.000 0.900 946 A CB 1.345 20.233 19.000 -0.186 0.000 1.319 946 A HN 1.018 nan 8.150 nan 0.000 0.494 947 A N -0.163 122.536 122.820 -0.202 0.000 2.547 947 A HA 0.629 4.949 4.320 -0.001 0.000 0.298 947 A C -0.462 177.037 177.584 -0.142 0.000 1.062 947 A CA 0.247 52.199 52.037 -0.143 0.000 0.748 947 A CB 0.537 19.447 19.000 -0.151 0.000 1.288 947 A HN 2.027 nan 8.150 nan 0.000 0.396 948 T N -0.729 113.779 114.554 -0.078 0.000 2.856 948 T HA 0.734 5.084 4.350 -0.001 0.000 0.283 948 T C 0.708 175.433 174.700 0.043 0.000 1.008 948 T CA 0.204 62.282 62.100 -0.036 0.000 0.997 948 T CB 1.497 70.381 68.868 0.027 0.000 0.992 948 T HN 2.594 nan 8.240 nan 0.000 0.454 949 G N 1.664 110.399 108.800 -0.108 0.000 2.151 949 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.156 949 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.156 949 G C 0.206 174.956 174.900 -0.249 0.000 1.017 949 G CA -0.037 44.908 45.100 -0.259 0.000 0.686 949 G HN 0.801 nan 8.290 nan 0.000 0.503 950 L N 1.043 122.113 121.223 -0.254 0.000 2.728 950 L HA 0.252 4.592 4.340 -0.001 0.000 0.238 950 L C 2.004 178.818 176.870 -0.094 0.000 1.143 950 L CA 0.866 55.488 54.840 -0.364 0.000 0.937 950 L CB 0.557 42.422 42.059 -0.325 0.000 1.225 950 L HN 0.369 nan 8.230 nan 0.000 0.507 951 S N -1.361 114.300 115.700 -0.064 0.000 2.568 951 S HA 0.533 5.003 4.470 -0.001 0.000 0.232 951 S C 0.489 175.096 174.600 0.013 0.000 0.975 951 S CA -0.206 57.984 58.200 -0.017 0.000 0.949 951 S CB 0.498 63.664 63.200 -0.057 0.000 0.829 951 S HN 0.154 nan 8.310 nan 0.000 0.479 952 A N 0.872 123.725 122.820 0.055 0.000 2.469 952 A HA 0.786 5.105 4.320 -0.001 0.000 0.299 952 A C -0.091 177.552 177.584 0.097 0.000 1.098 952 A CA -1.015 51.046 52.037 0.040 0.000 0.737 952 A CB 0.441 19.416 19.000 -0.043 0.000 1.312 952 A HN 0.194 nan 8.150 nan 0.000 0.414 965 Q N -0.367 119.535 119.800 0.170 0.000 2.339 965 Q HA 0.133 4.473 4.340 -0.001 0.000 0.205 965 Q C -0.077 176.109 176.000 0.310 0.000 0.925 965 Q CA 1.207 57.153 55.803 0.238 0.000 0.898 965 Q CB 0.443 29.369 28.738 0.313 0.000 1.013 965 Q HN 0.418 nan 8.270 nan 0.000 0.504 966 Y N 0.703 121.032 120.300 0.048 0.000 2.658 966 Y HA 0.383 4.932 4.550 -0.001 0.000 0.362 966 Y C 0.418 176.242 175.900 -0.126 0.000 1.017 966 Y CA -0.587 57.457 58.100 -0.093 0.000 1.134 966 Y CB 1.059 39.403 38.460 -0.195 0.000 1.144 966 Y HN 0.110 nan 8.280 nan 0.000 0.655 967 M N 0.175 119.820 119.600 0.074 0.000 2.669 967 M HA -0.005 4.474 4.480 -0.001 0.000 0.248 967 M C 1.662 177.968 176.300 0.010 0.000 1.382 967 M CA 0.710 56.035 55.300 0.041 0.000 1.158 967 M CB 0.171 32.821 32.600 0.083 0.000 1.371 967 M HN 0.611 nan 8.290 nan 0.000 0.540 968 H N 0.544 119.588 119.070 -0.043 0.000 2.541 968 H HA -0.062 4.494 4.556 -0.001 0.000 0.289 968 H C 1.712 177.024 175.328 -0.026 0.000 1.054 968 H CA 0.832 56.857 56.048 -0.037 0.000 1.250 968 H CB -0.900 28.820 29.762 -0.070 0.000 1.369 968 H HN 0.341 nan 8.280 nan 0.000 0.578 969 I N 1.538 121.879 120.570 -0.381 0.000 2.202 969 I HA -0.094 4.076 4.170 -0.001 0.000 0.242 969 I C 2.839 178.924 176.117 -0.052 0.000 1.091 969 I CA 1.295 62.457 61.300 -0.230 0.000 1.368 969 I CB -1.515 36.352 38.000 -0.222 0.000 1.058 969 I HN 0.390 nan 8.210 nan 0.000 0.410 970 G N 0.074 108.854 108.800 -0.033 0.000 2.470 970 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.220 970 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.220 970 G C 1.669 176.620 174.900 0.086 0.000 1.121 970 G CA 1.174 46.295 45.100 0.036 0.000 0.766 970 G HN 0.331 nan 8.290 nan 0.000 0.553 971 T N 0.784 115.387 114.554 0.082 0.000 2.851 971 T HA -0.079 4.270 4.350 -0.001 0.000 0.262 971 T C 2.283 177.074 174.700 0.151 0.000 1.043 971 T CA 1.307 63.501 62.100 0.157 0.000 1.140 971 T CB -0.162 68.803 68.868 0.161 0.000 0.872 971 T HN 0.240 nan 8.240 nan 0.000 0.446 972 M N 1.427 121.069 119.600 0.070 0.000 2.144 972 M HA -0.075 4.405 4.480 -0.001 0.000 0.260 972 M C 1.974 178.315 176.300 0.068 0.000 1.067 972 M CA 1.459 56.783 55.300 0.041 0.000 1.095 972 M CB -0.613 31.995 32.600 0.014 0.000 1.365 972 M HN 0.055 nan 8.290 nan 0.000 0.406 973 V N 0.049 119.980 119.914 0.029 0.000 2.453 973 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 973 V C 2.372 178.368 176.094 -0.163 0.000 1.048 973 V CA 1.663 63.908 62.300 -0.092 0.000 1.049 973 V CB -0.892 30.861 31.823 -0.116 0.000 0.672 973 V HN 0.426 nan 8.190 nan 0.000 0.457 974 E N -0.559 119.652 120.200 0.019 0.000 2.265 974 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 974 E C 1.880 178.545 176.600 0.109 0.000 0.996 974 E CA 1.180 57.670 56.400 0.149 0.000 0.832 974 E CB -0.187 29.736 29.700 0.372 0.000 0.756 974 E HN 0.669 nan 8.360 nan 0.000 0.491 975 F N 0.535 120.322 119.950 -0.272 0.000 2.473 975 F HA 0.115 4.641 4.527 -0.000 0.000 0.294 975 F C 2.094 177.682 175.800 -0.353 0.000 1.103 975 F CA 0.765 58.375 58.000 -0.650 0.000 1.442 975 F CB -0.009 38.609 39.000 -0.637 0.000 1.097 975 F HN -0.049 nan 8.300 nan 0.000 0.547 976 A N -0.229 122.541 122.820 -0.085 0.000 1.877 976 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 976 A C 1.914 179.477 177.584 -0.035 0.000 1.186 976 A CA 1.532 53.525 52.037 -0.073 0.000 0.620 976 A CB -1.454 17.557 19.000 0.018 0.000 0.822 976 A HN 0.447 nan 8.150 nan 0.000 0.443 977 Y N 0.045 120.239 120.300 -0.176 0.000 2.403 977 Y HA -0.060 4.489 4.550 -0.000 0.000 0.291 977 Y C 2.815 178.589 175.900 -0.210 0.000 1.143 977 Y CA 0.078 58.090 58.100 -0.146 0.000 1.257 977 Y CB -1.061 37.365 38.460 -0.057 0.000 0.984 977 Y HN 0.370 nan 8.280 nan 0.000 0.550 978 A N 0.017 122.721 122.820 -0.192 0.000 1.840 978 A HA -0.102 4.218 4.320 -0.001 0.000 0.214 978 A C 2.374 179.612 177.584 -0.577 0.000 1.198 978 A CA 1.219 53.027 52.037 -0.381 0.000 0.608 978 A CB -1.034 17.501 19.000 -0.775 0.000 0.839 978 A HN 0.372 nan 8.150 nan 0.000 0.443 979 L N -0.279 120.389 121.223 -0.925 0.000 2.042 979 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 979 L C 2.552 179.092 176.870 -0.550 0.000 1.076 979 L CA 1.257 55.359 54.840 -1.230 0.000 0.749 979 L CB -0.762 40.415 42.059 -1.471 0.000 0.893 979 L HN 0.248 nan 8.230 nan 0.000 0.432 980 V N 0.389 120.122 119.914 -0.302 0.000 2.287 980 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 980 V C 2.682 178.719 176.094 -0.095 0.000 1.053 980 V CA 2.087 64.313 62.300 -0.125 0.000 1.027 980 V CB -1.267 30.484 31.823 -0.120 0.000 0.646 980 V HN 0.587 nan 8.190 nan 0.000 0.447 981 G N -0.465 108.259 108.800 -0.126 0.000 2.469 981 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.219 981 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.219 981 G C 1.695 176.566 174.900 -0.047 0.000 1.150 981 G CA 1.161 46.213 45.100 -0.081 0.000 0.763 981 G HN 0.482 nan 8.290 nan 0.000 0.561 982 K N -0.609 119.759 120.400 -0.054 0.000 2.007 982 K HA 0.103 4.422 4.320 -0.001 0.000 0.206 982 K C 2.400 179.066 176.600 0.111 0.000 1.047 982 K CA 0.806 57.111 56.287 0.029 0.000 0.937 982 K CB -0.362 32.172 32.500 0.057 0.000 0.718 982 K HN 0.236 nan 8.250 nan 0.000 0.438 983 L N 1.994 123.358 121.223 0.236 0.000 2.043 983 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 983 L C 1.702 178.621 176.870 0.082 0.000 1.075 983 L CA 1.929 56.873 54.840 0.172 0.000 0.752 983 L CB -0.332 41.882 42.059 0.259 0.000 0.891 983 L HN 0.194 nan 8.230 nan 0.000 0.432 984 D N -0.778 119.658 120.400 0.060 0.000 2.149 984 D HA -0.074 4.566 4.640 -0.001 0.000 0.201 984 D C 2.107 178.427 176.300 0.033 0.000 0.972 984 D CA 1.215 55.241 54.000 0.043 0.000 0.835 984 D CB 0.211 41.017 40.800 0.009 0.000 0.966 984 D HN 0.517 nan 8.370 nan 0.000 0.476 985 A N 1.074 123.905 122.820 0.019 0.000 1.933 985 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 985 A C 2.311 179.907 177.584 0.021 0.000 1.175 985 A CA 0.754 52.800 52.037 0.015 0.000 0.628 985 A CB -0.679 18.313 19.000 -0.012 0.000 0.814 985 A HN 0.190 nan 8.150 nan 0.000 0.444 986 I N 0.301 120.869 120.570 -0.003 0.000 2.264 986 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 986 I C 2.114 178.254 176.117 0.040 0.000 1.111 986 I CA 1.100 62.387 61.300 -0.020 0.000 1.382 986 I CB -0.481 37.476 38.000 -0.071 0.000 1.060 986 I HN 0.351 nan 8.210 nan 0.000 0.418 987 N N 1.146 119.885 118.700 0.065 0.000 2.043 987 N HA -0.250 4.490 4.740 -0.001 0.000 0.193 987 N C 1.813 177.304 175.510 -0.032 0.000 1.037 987 N CA 1.314 54.399 53.050 0.059 0.000 0.851 987 N CB -0.429 38.090 38.487 0.053 0.000 1.027 987 N HN 0.210 nan 8.380 nan 0.000 0.422 988 K N 0.304 120.698 120.400 -0.010 0.000 2.293 988 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 988 K C 0.579 176.977 176.600 -0.337 0.000 1.045 988 K CA 1.384 57.614 56.287 -0.095 0.000 0.933 988 K CB -0.073 32.461 32.500 0.057 0.000 0.736 988 K HN 0.400 nan 8.250 nan 0.000 0.463 989 H N -2.619 116.266 119.070 -0.308 0.000 2.784 989 H HA 0.251 4.807 4.556 -0.000 0.000 0.273 989 H C 0.426 175.575 175.328 -0.299 0.000 1.112 989 H CA 0.467 56.302 56.048 -0.356 0.000 1.162 989 H CB 0.959 30.621 29.762 -0.167 0.000 1.586 989 H HN 0.178 nan 8.280 nan 0.000 0.548 990 S N -1.072 114.545 115.700 -0.139 0.000 2.733 990 S HA 0.107 4.577 4.470 -0.001 0.000 0.247 990 S C 0.310 175.062 174.600 0.253 0.000 1.043 990 S CA -0.516 57.744 58.200 0.101 0.000 1.066 990 S CB -0.166 63.101 63.200 0.112 0.000 1.045 990 S HN 0.229 nan 8.310 nan 0.000 0.586 991 F N 1.523 121.492 119.950 0.032 0.000 3.093 991 F HA -0.225 4.302 4.527 -0.001 0.000 0.283 991 F C 0.609 176.400 175.800 -0.015 0.000 0.848 991 F CA 0.394 58.395 58.000 0.002 0.000 1.059 991 F CB -2.353 36.648 39.000 0.002 0.000 1.191 991 F HN 0.318 nan 8.300 nan 0.000 0.514 992 N N 0.528 119.282 118.700 0.089 0.000 2.491 992 N HA 0.362 5.101 4.740 -0.001 0.000 0.279 992 N C -0.521 174.903 175.510 -0.144 0.000 1.236 992 N CA -0.221 52.787 53.050 -0.070 0.000 0.982 992 N CB 1.305 39.722 38.487 -0.116 0.000 1.194 992 N HN 0.136 nan 8.380 nan 0.000 0.582 993 D N 0.444 120.623 120.400 -0.368 0.000 2.468 993 D HA 0.268 4.908 4.640 -0.001 0.000 0.272 993 D C -1.378 174.716 176.300 -0.344 0.000 1.221 993 D CA -0.297 53.557 54.000 -0.243 0.000 0.860 993 D CB -0.391 40.315 40.800 -0.156 0.000 1.190 993 D HN 0.159 nan 8.370 nan 0.000 0.509 994 F N 1.768 121.707 119.950 -0.018 0.000 2.379 994 F HA 0.523 5.050 4.527 -0.001 0.000 0.332 994 F C 0.903 176.701 175.800 -0.003 0.000 1.096 994 F CA -0.401 57.594 58.000 -0.007 0.000 1.105 994 F CB 1.179 40.165 39.000 -0.023 0.000 1.189 994 F HN -0.145 nan 8.300 nan 0.000 0.515 995 K N 2.359 122.887 120.400 0.214 0.000 2.375 995 K HA 0.537 4.856 4.320 -0.001 0.000 0.249 995 K C -1.527 175.146 176.600 0.121 0.000 0.942 995 K CA -0.972 55.383 56.287 0.113 0.000 0.806 995 K CB 2.687 35.220 32.500 0.056 0.000 1.227 995 K HN 0.412 nan 8.250 nan 0.000 0.430 996 L N 1.702 122.971 121.223 0.077 0.000 2.309 996 L HA 0.442 4.782 4.340 -0.001 0.000 0.282 996 L C -0.185 176.715 176.870 0.049 0.000 1.036 996 L CA -0.172 54.713 54.840 0.076 0.000 0.806 996 L CB 1.023 43.118 42.059 0.060 0.000 1.220 996 L HN 0.523 nan 8.230 nan 0.000 0.429 997 R N 3.885 124.425 120.500 0.067 0.000 2.437 997 R HA 0.779 5.119 4.340 -0.001 0.000 0.310 997 R C -1.760 174.586 176.300 0.077 0.000 0.955 997 R CA -0.564 55.565 56.100 0.049 0.000 0.851 997 R CB 1.381 31.716 30.300 0.058 0.000 1.161 997 R HN 0.531 nan 8.270 nan 0.000 0.446 998 V N 1.917 121.868 119.914 0.063 0.000 2.864 998 V HA 0.719 4.839 4.120 -0.001 0.000 0.314 998 V C 0.175 176.333 176.094 0.107 0.000 1.073 998 V CA -0.909 61.451 62.300 0.100 0.000 0.956 998 V CB 2.105 33.981 31.823 0.089 0.000 1.023 998 V HN 0.932 nan 8.190 nan 0.000 0.435 999 G N 3.056 111.936 108.800 0.133 0.000 3.329 999 G HA2 0.621 4.581 3.960 -0.001 0.000 0.313 999 G HA3 0.621 4.581 3.960 -0.001 0.000 0.313 999 G C -0.780 174.190 174.900 0.117 0.000 1.611 999 G CA -0.277 44.880 45.100 0.095 0.000 0.991 999 G HN 0.550 nan 8.290 nan 0.000 0.508 1000 I N 1.330 121.971 120.570 0.119 0.000 2.532 1000 I HA 0.425 4.595 4.170 -0.001 0.000 0.292 1000 I C 0.358 176.536 176.117 0.101 0.000 1.014 1000 I CA -0.571 60.802 61.300 0.121 0.000 1.340 1000 I CB 1.813 39.877 38.000 0.106 0.000 1.422 1000 I HN 0.446 nan 8.210 nan 0.000 0.528 1001 N N 2.490 121.253 118.700 0.106 0.000 3.116 1001 N HA 0.400 5.139 4.740 -0.001 0.000 0.244 1001 N C -1.763 173.824 175.510 0.129 0.000 1.485 1001 N CA -0.632 52.462 53.050 0.073 0.000 0.884 1001 N CB 1.733 40.224 38.487 0.007 0.000 1.415 1001 N HN 0.786 nan 8.380 nan 0.000 0.524 1002 H N -0.962 118.141 119.070 0.054 0.000 2.990 1002 H HA 0.746 5.302 4.556 -0.001 0.000 0.336 1002 H C -0.399 174.982 175.328 0.089 0.000 1.306 1002 H CA -0.040 56.043 56.048 0.059 0.000 1.118 1002 H CB 1.673 31.470 29.762 0.059 0.000 1.856 1002 H HN 0.920 nan 8.280 nan 0.000 0.538 1003 G N 0.173 109.120 108.800 0.244 0.000 2.291 1003 G HA2 0.085 4.045 3.960 -0.001 0.000 0.249 1003 G HA3 0.085 4.045 3.960 -0.001 0.000 0.249 1003 G C -3.297 171.703 174.900 0.167 0.000 1.340 1003 G CA -0.495 44.719 45.100 0.191 0.000 1.017 1003 G HN 0.633 nan 8.290 nan 0.000 0.470 1004 P HA 0.514 nan 4.420 nan 0.000 0.293 1004 P C -0.300 177.080 177.300 0.133 0.000 1.300 1004 P CA -0.197 62.990 63.100 0.145 0.000 0.792 1004 P CB 1.497 33.270 31.700 0.122 0.000 0.925 1005 V N 2.325 122.333 119.914 0.157 0.000 2.604 1005 V HA 0.524 4.644 4.120 -0.001 0.000 0.305 1005 V C -0.145 176.071 176.094 0.203 0.000 1.043 1005 V CA -0.956 61.425 62.300 0.135 0.000 0.888 1005 V CB 1.972 33.829 31.823 0.055 0.000 0.995 1005 V HN 0.311 nan 8.190 nan 0.000 0.429 1006 I N 4.980 125.676 120.570 0.210 0.000 2.243 1006 I HA 0.507 4.677 4.170 -0.001 0.000 0.289 1006 I C 1.148 177.438 176.117 0.288 0.000 1.140 1006 I CA -0.166 61.287 61.300 0.255 0.000 1.289 1006 I CB 0.530 38.663 38.000 0.222 0.000 1.498 1006 I HN 0.911 nan 8.210 nan 0.000 0.561 1007 A N 3.816 126.777 122.820 0.235 0.000 2.466 1007 A HA 0.688 5.008 4.320 -0.001 0.000 0.238 1007 A C 0.711 178.453 177.584 0.264 0.000 1.074 1007 A CA 0.686 52.772 52.037 0.083 0.000 0.774 1007 A CB 0.248 19.307 19.000 0.097 0.000 1.015 1007 A HN 0.785 nan 8.150 nan 0.000 0.498 1008 G N -1.214 107.696 108.800 0.183 0.000 2.327 1008 G HA2 0.524 4.483 3.960 -0.001 0.000 0.291 1008 G HA3 0.524 4.483 3.960 -0.001 0.000 0.291 1008 G C -1.091 174.036 174.900 0.379 0.000 1.290 1008 G CA -0.042 45.302 45.100 0.407 0.000 0.857 1008 G HN 1.405 nan 8.290 nan 0.000 0.520 1009 V N -0.057 120.082 119.914 0.375 0.000 3.166 1009 V HA 0.920 5.039 4.120 -0.001 0.000 0.317 1009 V C 0.086 176.383 176.094 0.338 0.000 1.136 1009 V CA -0.849 61.632 62.300 0.303 0.000 1.035 1009 V CB 1.834 33.788 31.823 0.218 0.000 1.110 1009 V HN 1.084 nan 8.190 nan 0.000 0.450 1010 I N -0.416 120.320 120.570 0.275 0.000 2.984 1010 I HA 0.737 4.906 4.170 -0.001 0.000 0.303 1010 I C -0.417 175.792 176.117 0.155 0.000 1.381 1010 I CA 0.339 61.790 61.300 0.252 0.000 0.988 1010 I CB 2.210 40.478 38.000 0.446 0.000 1.307 1010 I HN 1.164 nan 8.210 nan 0.000 0.460 1011 G N 3.263 112.127 108.800 0.107 0.000 2.640 1011 G HA2 0.282 4.241 3.960 -0.001 0.000 0.686 1011 G HA3 0.282 4.241 3.960 -0.001 0.000 0.686 1011 G C -0.272 174.660 174.900 0.053 0.000 1.229 1011 G CA -0.150 44.995 45.100 0.075 0.000 0.796 1011 G HN 1.281 nan 8.290 nan 0.000 0.654 1012 A N 0.114 122.957 122.820 0.039 0.000 2.115 1012 A HA 0.332 4.652 4.320 -0.001 0.000 0.211 1012 A C 1.948 179.548 177.584 0.026 0.000 1.169 1012 A CA 1.916 53.971 52.037 0.029 0.000 0.787 1012 A CB -0.012 19.001 19.000 0.022 0.000 0.858 1012 A HN 0.633 nan 8.150 nan 0.000 0.474 1013 Q N -0.500 119.317 119.800 0.028 0.000 2.225 1013 Q HA 0.139 4.478 4.340 -0.001 0.000 0.193 1013 Q C 0.383 176.397 176.000 0.024 0.000 0.990 1013 Q CA 0.603 56.420 55.803 0.023 0.000 0.841 1013 Q CB 0.142 28.893 28.738 0.021 0.000 0.941 1013 Q HN 0.431 nan 8.270 nan 0.000 0.516 1014 K N 1.892 122.308 120.400 0.027 0.000 2.521 1014 K HA 0.370 4.689 4.320 -0.001 0.000 0.248 1014 K C -2.620 174.002 176.600 0.037 0.000 0.978 1014 K CA -1.758 54.545 56.287 0.026 0.000 0.947 1014 K CB 1.505 34.016 32.500 0.019 0.000 1.165 1014 K HN -0.095 nan 8.250 nan 0.000 0.445 1015 P HA 0.059 nan 4.420 nan 0.000 0.272 1015 P C -1.198 176.141 177.300 0.065 0.000 1.223 1015 P CA -0.157 62.982 63.100 0.066 0.000 0.784 1015 P CB 0.725 32.467 31.700 0.070 0.000 0.923 1016 Q N 0.809 120.657 119.800 0.080 0.000 2.375 1016 Q HA 0.312 4.652 4.340 -0.001 0.000 0.271 1016 Q C -1.374 174.672 176.000 0.076 0.000 1.074 1016 Q CA -0.776 55.060 55.803 0.056 0.000 0.808 1016 Q CB 2.114 30.858 28.738 0.010 0.000 1.327 1016 Q HN 0.403 nan 8.270 nan 0.000 0.441 1017 Y N 2.590 122.841 120.300 -0.082 0.000 2.535 1017 Y HA 0.185 4.734 4.550 -0.001 0.000 0.349 1017 Y C -0.919 174.842 175.900 -0.232 0.000 0.992 1017 Y CA -0.179 57.851 58.100 -0.116 0.000 1.248 1017 Y CB 0.362 38.768 38.460 -0.090 0.000 1.124 1017 Y HN 0.508 nan 8.280 nan 0.000 0.520 1018 D N 6.030 125.983 120.400 -0.746 0.000 2.457 1018 D HA 0.297 4.936 4.640 -0.001 0.000 0.240 1018 D C -0.741 174.888 176.300 -1.119 0.000 1.041 1018 D CA -0.684 52.747 54.000 -0.948 0.000 0.861 1018 D CB 1.674 41.880 40.800 -0.990 0.000 1.394 1018 D HN 0.632 nan 8.370 nan 0.000 0.473 1019 I N 0.433 120.507 120.570 -0.827 0.000 2.307 1019 I HA 0.388 4.558 4.170 -0.001 0.000 0.287 1019 I C 0.401 176.307 176.117 -0.352 0.000 1.054 1019 I CA -0.873 60.120 61.300 -0.512 0.000 1.218 1019 I CB 0.475 38.267 38.000 -0.345 0.000 1.398 1019 I HN 0.068 nan 8.210 nan 0.000 0.475 1020 W N 5.070 126.332 121.300 -0.064 0.000 1.966 1020 W HA 0.608 5.268 4.660 -0.001 0.000 0.367 1020 W C 0.799 177.320 176.519 0.003 0.000 1.451 1020 W CA 0.683 58.017 57.345 -0.019 0.000 1.538 1020 W CB 1.082 30.535 29.460 -0.011 0.000 1.251 1020 W HN 0.855 nan 8.180 nan 0.000 0.671 1021 G N 0.471 109.436 108.800 0.276 0.000 2.465 1021 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.681 1021 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.681 1021 G C 0.211 175.174 174.900 0.106 0.000 1.340 1021 G CA -0.233 44.962 45.100 0.159 0.000 0.884 1021 G HN 0.527 nan 8.290 nan 0.000 0.650 1022 N N -0.196 118.549 118.700 0.075 0.000 2.223 1022 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 1022 N C 2.114 177.641 175.510 0.029 0.000 1.016 1022 N CA 2.190 55.267 53.050 0.045 0.000 0.863 1022 N CB -0.098 38.408 38.487 0.032 0.000 0.983 1022 N HN 0.585 nan 8.380 nan 0.000 0.429 1023 T N 0.285 114.862 114.554 0.037 0.000 2.778 1023 T HA -0.083 4.267 4.350 -0.001 0.000 0.269 1023 T C 1.883 176.595 174.700 0.022 0.000 1.050 1023 T CA 1.325 63.438 62.100 0.022 0.000 1.137 1023 T CB -0.047 68.848 68.868 0.045 0.000 0.860 1023 T HN 0.098 nan 8.240 nan 0.000 0.468 1024 V N 1.907 121.847 119.914 0.043 0.000 2.725 1024 V HA -0.030 4.090 4.120 -0.001 0.000 0.247 1024 V C 2.490 178.575 176.094 -0.014 0.000 1.058 1024 V CA 0.835 63.171 62.300 0.060 0.000 1.080 1024 V CB -0.585 31.298 31.823 0.100 0.000 0.713 1024 V HN 0.459 nan 8.190 nan 0.000 0.465 1025 N N 1.487 120.186 118.700 -0.001 0.000 2.036 1025 N HA -0.182 4.558 4.740 -0.001 0.000 0.195 1025 N C 1.741 177.195 175.510 -0.093 0.000 1.037 1025 N CA 2.110 55.143 53.050 -0.028 0.000 0.855 1025 N CB -0.261 38.228 38.487 0.004 0.000 1.033 1025 N HN 0.317 nan 8.380 nan 0.000 0.423 1026 V N 1.538 121.406 119.914 -0.076 0.000 2.307 1026 V HA -0.118 4.002 4.120 -0.001 0.000 0.245 1026 V C 2.648 178.653 176.094 -0.149 0.000 1.045 1026 V CA 1.660 63.907 62.300 -0.089 0.000 1.024 1026 V CB -1.212 30.578 31.823 -0.054 0.000 0.651 1026 V HN 0.446 nan 8.190 nan 0.000 0.449 1027 A N 0.660 123.388 122.820 -0.154 0.000 1.997 1027 A HA -0.297 4.023 4.320 -0.001 0.000 0.221 1027 A C 2.557 179.805 177.584 -0.560 0.000 1.172 1027 A CA 2.776 54.694 52.037 -0.198 0.000 0.645 1027 A CB -0.687 18.295 19.000 -0.029 0.000 0.813 1027 A HN 0.698 nan 8.150 nan 0.000 0.454 1028 S N -1.051 114.151 115.700 -0.829 0.000 2.371 1028 S HA -0.062 4.408 4.470 -0.001 0.000 0.221 1028 S C 1.953 176.300 174.600 -0.422 0.000 1.036 1028 S CA 0.641 58.194 58.200 -1.078 0.000 0.965 1028 S CB -0.376 62.279 63.200 -0.907 0.000 0.845 1028 S HN 0.490 nan 8.310 nan 0.000 0.475 1029 R N 0.738 121.085 120.500 -0.256 0.000 2.249 1029 R HA 0.171 4.511 4.340 -0.001 0.000 0.230 1029 R C 1.750 178.001 176.300 -0.081 0.000 1.121 1029 R CA 0.770 56.796 56.100 -0.124 0.000 0.997 1029 R CB -0.695 29.556 30.300 -0.082 0.000 0.867 1029 R HN 0.519 nan 8.270 nan 0.000 0.465 1030 M N -0.087 119.454 119.600 -0.098 0.000 2.495 1030 M HA -0.039 4.441 4.480 -0.001 0.000 0.237 1030 M C 0.728 177.035 176.300 0.012 0.000 1.131 1030 M CA 0.735 56.024 55.300 -0.018 0.000 1.032 1030 M CB 0.098 32.696 32.600 -0.004 0.000 1.513 1030 M HN -0.013 nan 8.290 nan 0.000 0.488 1031 D N -0.555 119.819 120.400 -0.043 0.000 2.856 1031 D HA -0.054 4.585 4.640 -0.001 0.000 0.283 1031 D C 1.800 178.116 176.300 0.026 0.000 1.051 1031 D CA 1.234 55.240 54.000 0.010 0.000 0.965 1031 D CB 0.065 40.865 40.800 0.000 0.000 1.201 1031 D HN 0.138 nan 8.370 nan 0.000 0.474 1032 S N -0.806 114.888 115.700 -0.009 0.000 2.465 1032 S HA -0.167 4.303 4.470 -0.001 0.000 0.241 1032 S C 1.710 176.330 174.600 0.033 0.000 1.000 1032 S CA 1.671 59.881 58.200 0.016 0.000 0.964 1032 S CB -1.062 62.134 63.200 -0.006 0.000 0.763 1032 S HN 0.431 nan 8.310 nan 0.000 0.512 1033 T N -2.222 112.355 114.554 0.039 0.000 3.252 1033 T HA 0.571 4.921 4.350 -0.001 0.000 0.286 1033 T C 0.731 175.495 174.700 0.107 0.000 1.013 1033 T CA -0.037 62.099 62.100 0.059 0.000 0.914 1033 T CB 0.235 69.128 68.868 0.043 0.000 1.131 1033 T HN 0.385 nan 8.240 nan 0.000 0.529 1034 G N 0.908 109.772 108.800 0.107 0.000 2.509 1034 G HA2 0.589 4.548 3.960 -0.001 0.000 0.269 1034 G HA3 0.589 4.548 3.960 -0.001 0.000 0.269 1034 G C -0.991 173.946 174.900 0.062 0.000 1.416 1034 G CA -0.562 44.622 45.100 0.140 0.000 1.052 1034 G HN 0.391 nan 8.290 nan 0.000 0.542 1035 V N 0.155 120.010 119.914 -0.099 0.000 2.680 1035 V HA 0.341 4.460 4.120 -0.001 0.000 0.309 1035 V C 0.181 176.179 176.094 -0.161 0.000 1.052 1035 V CA -0.660 61.543 62.300 -0.162 0.000 0.908 1035 V CB 1.711 33.325 31.823 -0.348 0.000 1.001 1035 V HN 0.543 nan 8.190 nan 0.000 0.431 1036 L N 3.963 125.138 121.223 -0.081 0.000 2.490 1036 L HA 0.222 4.561 4.340 -0.001 0.000 0.274 1036 L C 0.964 177.783 176.870 -0.086 0.000 1.201 1036 L CA 0.371 55.180 54.840 -0.051 0.000 0.869 1036 L CB -0.115 41.937 42.059 -0.011 0.000 1.123 1036 L HN 0.773 nan 8.230 nan 0.000 0.484 1037 D N -0.183 120.178 120.400 -0.065 0.000 2.946 1037 D HA -0.145 4.494 4.640 -0.001 0.000 0.202 1037 D C 0.035 176.269 176.300 -0.109 0.000 1.068 1037 D CA 1.322 55.276 54.000 -0.077 0.000 1.011 1037 D CB -0.355 40.399 40.800 -0.076 0.000 1.105 1037 D HN 0.482 nan 8.370 nan 0.000 0.425 1038 K N 0.120 120.423 120.400 -0.163 0.000 2.340 1038 K HA 0.705 5.024 4.320 -0.001 0.000 0.244 1038 K C 0.364 176.871 176.600 -0.157 0.000 0.973 1038 K CA -0.657 55.491 56.287 -0.232 0.000 0.828 1038 K CB 1.993 34.154 32.500 -0.564 0.000 1.226 1038 K HN 0.030 nan 8.250 nan 0.000 0.437 1039 I N 1.135 121.665 120.570 -0.068 0.000 2.406 1039 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 1039 I C -0.073 176.141 176.117 0.162 0.000 0.999 1039 I CA -0.802 60.522 61.300 0.040 0.000 1.124 1039 I CB 1.877 39.917 38.000 0.067 0.000 1.289 1039 I HN 0.357 nan 8.210 nan 0.000 0.441 1040 Q N 6.586 126.525 119.800 0.232 0.000 2.398 1040 Q HA 0.501 4.840 4.340 -0.001 0.000 0.251 1040 Q C -1.038 175.111 176.000 0.249 0.000 0.999 1040 Q CA -0.639 55.422 55.803 0.431 0.000 0.874 1040 Q CB 1.398 30.416 28.738 0.466 0.000 1.215 1040 Q HN 0.673 nan 8.270 nan 0.000 0.470 1041 V N 1.077 121.135 119.914 0.240 0.000 2.769 1041 V HA 0.664 4.784 4.120 -0.001 0.000 0.312 1041 V C 0.420 176.608 176.094 0.156 0.000 1.058 1041 V CA -0.552 61.846 62.300 0.164 0.000 0.952 1041 V CB 1.242 33.153 31.823 0.147 0.000 1.019 1041 V HN 0.828 nan 8.190 nan 0.000 0.445 1042 T N 0.102 114.715 114.554 0.099 0.000 2.715 1042 T HA 0.221 4.570 4.350 -0.001 0.000 0.320 1042 T C 0.972 175.710 174.700 0.065 0.000 1.046 1042 T CA 0.901 63.052 62.100 0.086 0.000 0.983 1042 T CB 0.537 69.413 68.868 0.014 0.000 1.183 1042 T HN 0.946 nan 8.240 nan 0.000 0.522 1043 E N 1.037 121.265 120.200 0.047 0.000 2.007 1043 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 1043 E C 2.005 178.538 176.600 -0.112 0.000 0.999 1043 E CA 1.918 58.286 56.400 -0.054 0.000 0.811 1043 E CB -0.524 29.188 29.700 0.019 0.000 0.762 1043 E HN 0.792 nan 8.360 nan 0.000 0.450 1044 E N -0.214 119.963 120.200 -0.038 0.000 2.085 1044 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 1044 E C 2.148 178.799 176.600 0.086 0.000 0.994 1044 E CA 2.008 58.416 56.400 0.013 0.000 0.801 1044 E CB -1.120 28.606 29.700 0.045 0.000 0.743 1044 E HN 0.268 nan 8.360 nan 0.000 0.453 1045 T N 0.333 114.960 114.554 0.122 0.000 2.833 1045 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 1045 T C 1.956 176.687 174.700 0.052 0.000 1.054 1045 T CA 1.394 63.601 62.100 0.177 0.000 1.135 1045 T CB -0.438 68.529 68.868 0.164 0.000 0.869 1045 T HN 0.324 nan 8.240 nan 0.000 0.466 1046 S N 1.278 116.944 115.700 -0.058 0.000 2.353 1046 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 1046 S C 1.986 176.505 174.600 -0.136 0.000 1.035 1046 S CA 1.026 59.118 58.200 -0.180 0.000 1.025 1046 S CB -0.632 62.186 63.200 -0.636 0.000 0.902 1046 S HN 0.471 nan 8.310 nan 0.000 0.440 1047 L N 1.120 122.258 121.223 -0.142 0.000 1.933 1047 L HA -0.134 4.206 4.340 -0.001 0.000 0.220 1047 L C 2.612 179.453 176.870 -0.048 0.000 1.078 1047 L CA 2.056 56.839 54.840 -0.095 0.000 0.773 1047 L CB -0.970 41.040 42.059 -0.082 0.000 0.890 1047 L HN 0.339 nan 8.230 nan 0.000 0.434 1048 I N -0.128 120.424 120.570 -0.030 0.000 2.182 1048 I HA -0.390 3.780 4.170 -0.001 0.000 0.248 1048 I C 2.576 178.681 176.117 -0.021 0.000 1.073 1048 I CA 1.647 62.926 61.300 -0.035 0.000 1.335 1048 I CB -0.501 37.477 38.000 -0.038 0.000 1.031 1048 I HN 0.293 nan 8.210 nan 0.000 0.420 1049 L N -0.175 121.060 121.223 0.021 0.000 2.191 1049 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 1049 L C 2.678 179.584 176.870 0.060 0.000 1.103 1049 L CA 1.313 56.200 54.840 0.078 0.000 0.769 1049 L CB -0.479 41.684 42.059 0.174 0.000 0.908 1049 L HN 0.368 nan 8.230 nan 0.000 0.438 1050 Q N -0.694 119.125 119.800 0.031 0.000 2.083 1050 Q HA -0.159 4.180 4.340 -0.001 0.000 0.198 1050 Q C 2.124 178.113 176.000 -0.019 0.000 0.969 1050 Q CA 1.910 57.728 55.803 0.026 0.000 0.838 1050 Q CB -0.112 28.632 28.738 0.010 0.000 0.900 1050 Q HN 0.598 nan 8.270 nan 0.000 0.436 1051 T N -1.699 112.832 114.554 -0.038 0.000 3.155 1051 T HA -0.004 4.346 4.350 -0.001 0.000 0.264 1051 T C 1.356 176.007 174.700 -0.081 0.000 1.160 1051 T CA 0.563 62.633 62.100 -0.051 0.000 1.075 1051 T CB -0.107 68.732 68.868 -0.050 0.000 0.921 1051 T HN 0.148 nan 8.240 nan 0.000 0.533 1052 L N -0.457 120.690 121.223 -0.127 0.000 2.766 1052 L HA 0.504 4.843 4.340 -0.001 0.000 0.242 1052 L C 1.762 178.440 176.870 -0.320 0.000 1.136 1052 L CA 0.137 54.841 54.840 -0.226 0.000 0.933 1052 L CB 0.242 42.125 42.059 -0.295 0.000 1.241 1052 L HN 0.473 nan 8.230 nan 0.000 0.522 1053 G N -0.520 108.159 108.800 -0.201 0.000 2.143 1053 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.175 1053 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.175 1053 G C -0.197 174.731 174.900 0.046 0.000 1.004 1053 G CA -0.611 44.418 45.100 -0.118 0.000 0.671 1053 G HN 0.278 nan 8.290 nan 0.000 0.512 1054 Y N 1.609 121.920 120.300 0.018 0.000 2.341 1054 Y HA 0.512 5.061 4.550 -0.001 0.000 0.338 1054 Y C 1.055 176.978 175.900 0.038 0.000 0.965 1054 Y CA -0.615 57.504 58.100 0.031 0.000 1.108 1054 Y CB 1.846 40.315 38.460 0.013 0.000 1.180 1054 Y HN 0.218 nan 8.280 nan 0.000 0.458 1055 T N -0.210 114.474 114.554 0.216 0.000 2.909 1055 T HA 0.527 4.876 4.350 -0.001 0.000 0.289 1055 T C -0.394 174.392 174.700 0.142 0.000 1.005 1055 T CA -0.594 61.592 62.100 0.144 0.000 1.084 1055 T CB 0.741 69.681 68.868 0.119 0.000 0.975 1055 T HN 0.605 nan 8.240 nan 0.000 0.509 1056 C N 2.185 121.569 119.300 0.141 0.000 2.482 1056 C HA 0.704 5.164 4.460 -0.001 0.000 0.317 1056 C C 0.348 175.492 174.990 0.257 0.000 1.197 1056 C CA -0.820 58.312 59.018 0.190 0.000 1.432 1056 C CB 1.308 29.134 27.740 0.144 0.000 2.062 1056 C HN 1.011 nan 8.230 nan 0.000 0.471 1057 T N 1.267 115.978 114.554 0.261 0.000 2.823 1057 T HA 0.270 4.619 4.350 -0.001 0.000 0.279 1057 T C -0.138 174.576 174.700 0.024 0.000 0.998 1057 T CA -0.192 62.016 62.100 0.178 0.000 0.994 1057 T CB 1.069 70.018 68.868 0.135 0.000 0.960 1057 T HN 0.858 nan 8.240 nan 0.000 0.448 1058 C N 5.476 124.638 119.300 -0.231 0.000 2.619 1058 C HA 0.197 4.656 4.460 -0.001 0.000 0.389 1058 C C 2.253 176.910 174.990 -0.555 0.000 1.314 1058 C CA -0.396 58.157 59.018 -0.775 0.000 1.678 1058 C CB -1.172 26.049 27.740 -0.865 0.000 2.398 1058 C HN 1.029 nan 8.230 nan 0.000 0.582 1059 R N 3.817 123.855 120.500 -0.770 0.000 2.081 1059 R HA 0.165 4.504 4.340 -0.001 0.000 0.235 1059 R C 1.147 177.191 176.300 -0.427 0.000 1.131 1059 R CA 1.974 57.600 56.100 -0.790 0.000 0.960 1059 R CB -0.150 29.361 30.300 -1.316 0.000 0.856 1059 R HN 1.014 nan 8.270 nan 0.000 0.436 1060 G N -0.316 108.226 108.800 -0.431 0.000 2.384 1060 G HA2 0.072 4.032 3.960 -0.001 0.000 0.113 1060 G HA3 0.072 4.032 3.960 -0.001 0.000 0.113 1060 G C -1.381 173.378 174.900 -0.236 0.000 1.224 1060 G CA -0.332 44.600 45.100 -0.280 0.000 1.126 1060 G HN 0.059 nan 8.290 nan 0.000 0.461 1061 I N 1.335 121.815 120.570 -0.149 0.000 2.530 1061 I HA 0.707 4.876 4.170 -0.001 0.000 0.297 1061 I C -0.570 175.501 176.117 -0.076 0.000 1.011 1061 I CA -0.872 60.367 61.300 -0.102 0.000 1.107 1061 I CB 1.475 39.433 38.000 -0.071 0.000 1.285 1061 I HN 0.572 nan 8.210 nan 0.000 0.436 1062 I N 5.661 126.197 120.570 -0.057 0.000 2.607 1062 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 1062 I C -0.683 175.420 176.117 -0.024 0.000 1.129 1062 I CA -0.433 60.845 61.300 -0.036 0.000 1.042 1062 I CB 2.220 40.203 38.000 -0.029 0.000 1.242 1062 I HN 0.602 nan 8.210 nan 0.000 0.421 1063 N N 7.485 126.175 118.700 -0.017 0.000 2.399 1063 N HA 0.115 4.855 4.740 -0.001 0.000 0.259 1063 N C -1.080 174.422 175.510 -0.013 0.000 1.160 1063 N CA -0.112 52.930 53.050 -0.013 0.000 0.946 1063 N CB 0.775 39.257 38.487 -0.010 0.000 1.156 1063 N HN 0.350 nan 8.380 nan 0.000 0.489 1064 V N 4.992 124.897 119.914 -0.015 0.000 2.372 1064 V HA 0.089 4.208 4.120 -0.001 0.000 0.261 1064 V C 1.025 177.111 176.094 -0.012 0.000 1.055 1064 V CA -0.652 61.638 62.300 -0.017 0.000 0.930 1064 V CB 0.242 32.053 31.823 -0.020 0.000 1.031 1064 V HN 0.564 nan 8.190 nan 0.000 0.479 1065 K N 3.442 123.836 120.400 -0.010 0.000 2.561 1065 K HA 0.181 4.501 4.320 -0.001 0.000 0.280 1065 K C 1.448 178.046 176.600 -0.003 0.000 0.975 1065 K CA 1.262 57.546 56.287 -0.005 0.000 1.024 1065 K CB 0.108 32.606 32.500 -0.003 0.000 0.883 1065 K HN 0.974 nan 8.250 nan 0.000 0.496 1066 G N 3.307 112.107 108.800 -0.001 0.000 2.550 1066 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.233 1066 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.233 1066 G C 0.968 175.868 174.900 -0.000 0.000 1.170 1066 G CA 0.692 45.792 45.100 0.001 0.000 0.693 1066 G HN 0.677 nan 8.290 nan 0.000 0.512 1067 K N 1.281 121.679 120.400 -0.003 0.000 2.379 1067 K HA 0.429 4.749 4.320 -0.001 0.000 0.194 1067 K C 1.474 178.071 176.600 -0.004 0.000 1.031 1067 K CA 1.316 57.601 56.287 -0.003 0.000 1.037 1067 K CB -0.100 32.396 32.500 -0.006 0.000 0.824 1067 K HN 1.726 nan 8.250 nan 0.000 0.516 1068 G N 1.071 109.868 108.800 -0.005 0.000 2.725 1068 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 1068 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 1068 G C -1.223 173.672 174.900 -0.008 0.000 1.357 1068 G CA -0.501 44.595 45.100 -0.006 0.000 0.866 1068 G HN 0.286 nan 8.290 nan 0.000 0.548 1069 D N 0.852 121.247 120.400 -0.009 0.000 2.401 1069 D HA 0.440 5.079 4.640 -0.001 0.000 0.254 1069 D C 0.766 177.058 176.300 -0.013 0.000 1.192 1069 D CA 0.663 54.655 54.000 -0.013 0.000 0.885 1069 D CB 0.541 41.332 40.800 -0.015 0.000 1.147 1069 D HN 0.446 nan 8.370 nan 0.000 0.478 1070 L N 1.678 122.892 121.223 -0.015 0.000 2.301 1070 L HA 0.443 4.782 4.340 -0.001 0.000 0.264 1070 L C 0.417 177.278 176.870 -0.015 0.000 1.016 1070 L CA -1.033 53.803 54.840 -0.008 0.000 0.821 1070 L CB 2.077 44.134 42.059 -0.003 0.000 1.346 1070 L HN 0.034 nan 8.230 nan 0.000 0.429 1071 K N 1.069 121.474 120.400 0.007 0.000 2.183 1071 K HA 0.454 4.773 4.320 -0.001 0.000 0.274 1071 K C -0.680 175.947 176.600 0.045 0.000 1.009 1071 K CA -0.288 55.993 56.287 -0.010 0.000 0.888 1071 K CB 1.401 33.922 32.500 0.034 0.000 1.078 1071 K HN 0.774 nan 8.250 nan 0.000 0.459 1072 T N 0.001 114.512 114.554 -0.072 0.000 2.942 1072 T HA 0.521 4.870 4.350 -0.001 0.000 0.289 1072 T C -0.835 173.765 174.700 -0.167 0.000 1.044 1072 T CA -0.627 61.474 62.100 0.001 0.000 1.023 1072 T CB 0.840 69.666 68.868 -0.070 0.000 1.123 1072 T HN 0.391 nan 8.240 nan 0.000 0.512 1073 Y N -0.770 119.440 120.300 -0.150 0.000 2.665 1073 Y HA 0.772 5.321 4.550 -0.001 0.000 0.336 1073 Y C -0.904 174.963 175.900 -0.055 0.000 1.085 1073 Y CA -1.788 56.214 58.100 -0.163 0.000 1.096 1073 Y CB 1.599 40.040 38.460 -0.032 0.000 1.301 1073 Y HN 0.619 nan 8.280 nan 0.000 0.493 1074 F N 0.092 120.150 119.950 0.180 0.000 2.532 1074 F HA 0.528 5.055 4.527 -0.001 0.000 0.321 1074 F C -0.536 175.327 175.800 0.104 0.000 1.089 1074 F CA -1.861 56.203 58.000 0.107 0.000 0.926 1074 F CB 1.540 40.578 39.000 0.063 0.000 1.168 1074 F HN -0.025 nan 8.300 nan 0.000 0.459 1075 V N 3.849 123.928 119.914 0.275 0.000 2.387 1075 V HA 0.105 4.224 4.120 -0.001 0.000 0.260 1075 V C 0.337 176.495 176.094 0.106 0.000 1.054 1075 V CA -0.852 61.530 62.300 0.136 0.000 0.967 1075 V CB -0.163 31.676 31.823 0.026 0.000 1.036 1075 V HN 0.530 nan 8.190 nan 0.000 0.481 1076 N N 4.261 123.029 118.700 0.113 0.000 2.386 1076 N HA -0.008 4.732 4.740 -0.001 0.000 0.273 1076 N C 0.635 176.182 175.510 0.061 0.000 1.331 1076 N CA 0.341 53.446 53.050 0.092 0.000 0.891 1076 N CB 0.675 39.221 38.487 0.098 0.000 1.139 1076 N HN 0.762 nan 8.380 nan 0.000 0.487 1077 T N 0.000 114.579 114.554 0.041 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 1077 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1077 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658