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 3c16_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSXXXXXXX XXXXXXQYMH 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 0.000 175.384 175.328 0.094 0.000 0.993 879 H CA 0.000 56.115 56.048 0.112 0.000 1.023 879 H CB 0.000 29.841 29.762 0.132 0.000 1.292 880 Q N 1.794 121.693 119.800 0.166 0.000 2.495 880 Q HA 0.716 5.055 4.340 -0.001 0.000 0.283 880 Q C -0.752 175.327 176.000 0.133 0.000 1.097 880 Q CA -0.899 54.930 55.803 0.044 0.000 0.836 880 Q CB 2.213 30.906 28.738 -0.075 0.000 1.426 880 Q HN 0.790 nan 8.270 nan 0.000 0.459 881 S N -0.712 115.008 115.700 0.034 0.000 2.707 881 S HA 0.660 5.130 4.470 -0.001 0.000 0.276 881 S C -0.999 173.591 174.600 -0.017 0.000 1.179 881 S CA -0.259 58.008 58.200 0.112 0.000 0.992 881 S CB 0.537 63.783 63.200 0.077 0.000 1.030 881 S HN 0.578 nan 8.310 nan 0.000 0.554 882 Y N -1.268 119.070 120.300 0.063 0.000 2.818 882 Y HA 0.482 5.032 4.550 -0.001 0.000 0.322 882 Y C 0.489 176.424 175.900 0.058 0.000 1.323 882 Y CA -0.786 57.349 58.100 0.058 0.000 1.090 882 Y CB 1.429 39.929 38.460 0.067 0.000 1.328 882 Y HN 0.666 nan 8.280 nan 0.000 0.482 883 D N -1.201 119.353 120.400 0.255 0.000 2.559 883 D HA 0.081 4.721 4.640 -0.001 0.000 0.296 883 D C -0.560 175.855 176.300 0.191 0.000 1.118 883 D CA 0.730 54.831 54.000 0.168 0.000 0.967 883 D CB 0.858 41.726 40.800 0.112 0.000 1.607 883 D HN 0.294 nan 8.370 nan 0.000 0.493 884 C N 2.775 122.218 119.300 0.239 0.000 2.816 884 C HA 0.595 5.054 4.460 -0.001 0.000 0.255 884 C C -0.626 174.604 174.990 0.400 0.000 1.141 884 C CA -0.339 58.881 59.018 0.337 0.000 1.554 884 C CB -1.072 26.912 27.740 0.406 0.000 1.778 884 C HN -0.123 nan 8.230 nan 0.000 0.429 885 V N 4.008 124.080 119.914 0.263 0.000 2.459 885 V HA 0.412 4.531 4.120 -0.001 0.000 0.295 885 V C 0.328 176.502 176.094 0.132 0.000 1.029 885 V CA -0.476 61.925 62.300 0.170 0.000 0.874 885 V CB 1.516 33.342 31.823 0.005 0.000 0.985 885 V HN 0.818 nan 8.190 nan 0.000 0.438 886 C N 7.083 126.420 119.300 0.061 0.000 2.246 886 C HA 0.679 5.139 4.460 -0.001 0.000 0.329 886 C C -0.018 174.960 174.990 -0.020 0.000 1.221 886 C CA -0.346 58.670 59.018 -0.002 0.000 1.697 886 C CB -0.567 27.081 27.740 -0.153 0.000 2.312 886 C HN 0.683 nan 8.230 nan 0.000 0.509 887 V N 8.603 128.527 119.914 0.017 0.000 2.427 887 V HA 0.451 4.571 4.120 -0.001 0.000 0.286 887 V C 0.226 176.343 176.094 0.038 0.000 1.034 887 V CA -0.286 62.012 62.300 -0.002 0.000 0.893 887 V CB 1.468 33.325 31.823 0.057 0.000 0.982 887 V HN 0.909 nan 8.190 nan 0.000 0.452 888 M N 5.514 125.095 119.600 -0.033 0.000 2.253 888 M HA 0.590 5.070 4.480 -0.001 0.000 0.314 888 M C -2.150 174.131 176.300 -0.033 0.000 1.019 888 M CA -0.371 54.952 55.300 0.038 0.000 0.932 888 M CB 1.559 34.182 32.600 0.039 0.000 1.606 888 M HN 0.521 nan 8.290 nan 0.000 0.430 889 F N 3.203 123.168 119.950 0.024 0.000 2.427 889 F HA 0.693 5.220 4.527 -0.001 0.000 0.346 889 F C 0.158 175.991 175.800 0.054 0.000 1.120 889 F CA -0.488 57.533 58.000 0.035 0.000 1.033 889 F CB 2.000 41.011 39.000 0.019 0.000 1.126 889 F HN 0.653 nan 8.300 nan 0.000 0.462 890 A N 2.600 125.554 122.820 0.223 0.000 2.375 890 A HA 0.671 4.990 4.320 -0.001 0.000 0.291 890 A C -0.481 177.212 177.584 0.181 0.000 1.160 890 A CA -0.531 51.606 52.037 0.165 0.000 0.747 890 A CB 0.636 19.689 19.000 0.088 0.000 1.170 890 A HN 0.702 nan 8.150 nan 0.000 0.458 891 S N 1.456 117.247 115.700 0.151 0.000 2.747 891 S HA 0.844 5.314 4.470 -0.001 0.000 0.300 891 S C -0.362 174.294 174.600 0.094 0.000 1.121 891 S CA -0.624 57.651 58.200 0.124 0.000 0.995 891 S CB 1.030 64.302 63.200 0.120 0.000 1.113 891 S HN 0.540 nan 8.310 nan 0.000 0.547 892 I N 1.535 122.150 120.570 0.075 0.000 2.537 892 I HA 0.326 4.496 4.170 -0.001 0.000 0.276 892 I C -2.151 174.066 176.117 0.167 0.000 1.063 892 I CA -2.056 59.300 61.300 0.094 0.000 1.144 892 I CB 1.875 39.870 38.000 -0.008 0.000 1.252 892 I HN 0.457 nan 8.210 nan 0.000 0.480 893 P HA -0.129 nan 4.420 nan 0.000 0.216 893 P C 0.894 178.323 177.300 0.216 0.000 1.153 893 P CA 1.231 64.427 63.100 0.160 0.000 0.848 893 P CB 0.242 32.011 31.700 0.116 0.000 0.787 894 D N -1.783 118.774 120.400 0.262 0.000 2.309 894 D HA -0.136 4.503 4.640 -0.001 0.000 0.212 894 D C 1.565 178.141 176.300 0.460 0.000 0.968 894 D CA 0.697 54.883 54.000 0.310 0.000 0.882 894 D CB -0.575 40.408 40.800 0.305 0.000 0.918 894 D HN 0.166 nan 8.370 nan 0.000 0.503 895 F N 1.679 121.828 119.950 0.332 0.000 2.163 895 F HA -0.068 4.458 4.527 -0.001 0.000 0.297 895 F C 2.226 178.231 175.800 0.341 0.000 1.094 895 F CA 1.063 59.272 58.000 0.348 0.000 1.290 895 F CB 0.082 39.110 39.000 0.048 0.000 1.017 895 F HN -0.247 nan 8.300 nan 0.000 0.483 896 K N 0.427 121.008 120.400 0.302 0.000 2.103 896 K HA -0.273 4.047 4.320 -0.001 0.000 0.207 896 K C 2.185 178.869 176.600 0.141 0.000 1.048 896 K CA 1.901 58.307 56.287 0.199 0.000 0.930 896 K CB -0.317 32.293 32.500 0.182 0.000 0.716 896 K HN 0.432 nan 8.250 nan 0.000 0.444 897 E N -0.288 119.997 120.200 0.141 0.000 2.031 897 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 897 E C 1.844 178.486 176.600 0.072 0.000 0.994 897 E CA 1.279 57.739 56.400 0.099 0.000 0.800 897 E CB -0.237 29.526 29.700 0.104 0.000 0.752 897 E HN 0.374 nan 8.360 nan 0.000 0.447 898 F N 0.862 120.783 119.950 -0.049 0.000 2.250 898 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 898 F C 0.682 176.388 175.800 -0.156 0.000 1.077 898 F CA 0.664 58.607 58.000 -0.096 0.000 1.348 898 F CB -0.272 38.717 39.000 -0.018 0.000 1.040 898 F HN 0.047 nan 8.300 nan 0.000 0.509 899 Y N 2.728 122.793 120.300 -0.392 0.000 2.632 899 Y HA 0.236 4.786 4.550 -0.001 0.000 0.329 899 Y C 0.073 175.800 175.900 -0.288 0.000 1.174 899 Y CA -0.261 57.605 58.100 -0.389 0.000 1.469 899 Y CB -0.042 38.281 38.460 -0.229 0.000 1.242 899 Y HN 0.049 nan 8.280 nan 0.000 0.540 900 T N 4.760 118.844 114.554 -0.783 0.000 2.901 900 T HA 0.503 4.852 4.350 -0.001 0.000 0.293 900 T C -1.130 173.108 174.700 -0.770 0.000 1.084 900 T CA -1.153 60.563 62.100 -0.640 0.000 1.008 900 T CB 1.923 70.529 68.868 -0.436 0.000 1.170 900 T HN 0.553 nan 8.240 nan 0.000 0.509 901 E N 1.355 121.271 120.200 -0.473 0.000 2.460 901 E HA 0.494 4.844 4.350 -0.001 0.000 0.249 901 E C -1.046 175.438 176.600 -0.195 0.000 0.962 901 E CA -0.522 55.683 56.400 -0.325 0.000 0.787 901 E CB 1.240 30.779 29.700 -0.268 0.000 1.341 901 E HN 0.748 nan 8.360 nan 0.000 0.407 902 S N 0.912 116.515 115.700 -0.162 0.000 2.627 902 S HA 0.319 4.789 4.470 -0.001 0.000 0.283 902 S C 0.337 174.889 174.600 -0.080 0.000 1.127 902 S CA -0.832 57.301 58.200 -0.112 0.000 0.863 902 S CB 1.614 64.745 63.200 -0.115 0.000 1.121 902 S HN 0.145 nan 8.310 nan 0.000 0.479 903 D N 1.079 121.443 120.400 -0.059 0.000 2.182 903 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 903 D C 1.983 178.260 176.300 -0.038 0.000 0.986 903 D CA 1.119 55.094 54.000 -0.041 0.000 0.847 903 D CB -0.528 40.252 40.800 -0.033 0.000 0.942 903 D HN 0.387 nan 8.370 nan 0.000 0.467 904 V N 1.749 121.635 119.914 -0.047 0.000 2.358 904 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 904 V C 1.500 177.571 176.094 -0.038 0.000 1.047 904 V CA 1.666 63.941 62.300 -0.041 0.000 1.035 904 V CB -0.840 30.954 31.823 -0.048 0.000 0.658 904 V HN 0.254 nan 8.190 nan 0.000 0.452 905 N N -0.204 118.461 118.700 -0.058 0.000 2.346 905 N HA -0.010 4.729 4.740 -0.001 0.000 0.225 905 N C 0.394 175.887 175.510 -0.028 0.000 1.144 905 N CA -0.119 52.901 53.050 -0.049 0.000 0.837 905 N CB -0.751 37.678 38.487 -0.096 0.000 1.069 905 N HN 0.487 nan 8.380 nan 0.000 0.487 906 K N 0.602 120.989 120.400 -0.021 0.000 3.156 906 K HA -0.247 4.073 4.320 -0.001 0.000 0.266 906 K C -0.840 175.755 176.600 -0.008 0.000 0.966 906 K CA 0.903 57.185 56.287 -0.008 0.000 0.719 906 K CB -1.542 30.963 32.500 0.010 0.000 1.333 906 K HN 0.452 nan 8.250 nan 0.000 0.468 907 E N -1.929 118.249 120.200 -0.036 0.000 2.340 907 E HA -0.211 4.138 4.350 -0.001 0.000 0.240 907 E C 0.695 177.274 176.600 -0.035 0.000 1.154 907 E CA 1.264 57.636 56.400 -0.046 0.000 0.717 907 E CB -1.748 27.941 29.700 -0.018 0.000 1.250 907 E HN 0.836 nan 8.360 nan 0.000 0.386 908 G N -1.255 107.501 108.800 -0.074 0.000 2.143 908 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.249 908 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.249 908 G C 0.713 175.727 174.900 0.191 0.000 0.981 908 G CA 0.356 45.449 45.100 -0.012 0.000 0.665 908 G HN 0.416 nan 8.290 nan 0.000 0.528 909 L N 0.225 121.512 121.223 0.106 0.000 2.095 909 L HA 0.299 4.638 4.340 -0.001 0.000 0.204 909 L C 2.511 179.459 176.870 0.129 0.000 1.080 909 L CA 2.310 57.220 54.840 0.117 0.000 0.759 909 L CB -0.171 41.931 42.059 0.073 0.000 0.914 909 L HN 0.194 nan 8.230 nan 0.000 0.439 910 E N -0.702 119.559 120.200 0.102 0.000 2.150 910 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 910 E C 2.313 179.035 176.600 0.203 0.000 0.985 910 E CA 1.354 57.827 56.400 0.121 0.000 0.814 910 E CB -0.621 29.127 29.700 0.080 0.000 0.752 910 E HN 0.571 nan 8.360 nan 0.000 0.466 911 C N 0.722 120.147 119.300 0.210 0.000 2.442 911 C HA -0.095 4.365 4.460 -0.001 0.000 0.279 911 C C 2.803 178.091 174.990 0.497 0.000 1.237 911 C CA 0.418 59.655 59.018 0.365 0.000 1.722 911 C CB -1.196 26.712 27.740 0.281 0.000 2.056 911 C HN 0.369 nan 8.230 nan 0.000 0.469 912 L N 0.420 121.877 121.223 0.390 0.000 2.349 912 L HA -0.160 4.180 4.340 -0.001 0.000 0.220 912 L C 2.805 179.782 176.870 0.178 0.000 1.130 912 L CA 1.132 56.133 54.840 0.267 0.000 0.791 912 L CB -0.649 41.515 42.059 0.174 0.000 0.918 912 L HN 0.399 nan 8.230 nan 0.000 0.444 913 R N 0.036 120.647 120.500 0.185 0.000 2.093 913 R HA -0.139 4.200 4.340 -0.001 0.000 0.224 913 R C 2.254 178.623 176.300 0.115 0.000 1.101 913 R CA 0.975 57.149 56.100 0.123 0.000 0.979 913 R CB -0.066 30.303 30.300 0.114 0.000 0.877 913 R HN 0.210 nan 8.270 nan 0.000 0.441 914 L N 1.092 122.432 121.223 0.195 0.000 2.093 914 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 914 L C 2.010 178.895 176.870 0.026 0.000 1.085 914 L CA 1.346 56.279 54.840 0.154 0.000 0.755 914 L CB -0.598 41.628 42.059 0.279 0.000 0.904 914 L HN 0.204 nan 8.230 nan 0.000 0.435 915 L N 0.073 121.328 121.223 0.053 0.000 2.042 915 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 915 L C 2.297 179.021 176.870 -0.244 0.000 1.076 915 L CA 1.928 56.615 54.840 -0.254 0.000 0.749 915 L CB -1.128 40.742 42.059 -0.316 0.000 0.893 915 L HN 0.436 nan 8.230 nan 0.000 0.432 916 N N -0.302 118.332 118.700 -0.111 0.000 2.018 916 N HA -0.225 4.514 4.740 -0.001 0.000 0.196 916 N C 1.748 177.181 175.510 -0.128 0.000 1.043 916 N CA 1.722 54.713 53.050 -0.099 0.000 0.856 916 N CB -0.151 38.316 38.487 -0.034 0.000 1.042 916 N HN 0.357 nan 8.380 nan 0.000 0.423 917 E N 0.285 120.426 120.200 -0.098 0.000 2.097 917 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 917 E C 2.224 178.707 176.600 -0.195 0.000 1.000 917 E CA 0.839 57.177 56.400 -0.102 0.000 0.804 917 E CB -0.410 29.259 29.700 -0.052 0.000 0.740 917 E HN 0.539 nan 8.360 nan 0.000 0.454 918 I N 0.593 120.974 120.570 -0.314 0.000 2.133 918 I HA -0.249 3.920 4.170 -0.001 0.000 0.238 918 I C 2.511 178.125 176.117 -0.839 0.000 1.074 918 I CA 0.865 61.821 61.300 -0.574 0.000 1.342 918 I CB -0.238 37.343 38.000 -0.697 0.000 1.053 918 I HN 0.020 nan 8.210 nan 0.000 0.404 919 I N 0.806 120.984 120.570 -0.654 0.000 2.163 919 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 919 I C 2.755 178.740 176.117 -0.219 0.000 1.085 919 I CA 1.498 62.518 61.300 -0.466 0.000 1.347 919 I CB -0.509 37.372 38.000 -0.199 0.000 1.044 919 I HN 0.219 nan 8.210 nan 0.000 0.408 920 A N 0.198 122.924 122.820 -0.157 0.000 1.978 920 A HA -0.262 4.058 4.320 -0.001 0.000 0.220 920 A C 1.872 179.436 177.584 -0.033 0.000 1.170 920 A CA 2.209 54.211 52.037 -0.058 0.000 0.636 920 A CB -0.603 18.366 19.000 -0.051 0.000 0.810 920 A HN 0.357 nan 8.150 nan 0.000 0.448 921 D N -1.098 119.253 120.400 -0.082 0.000 2.178 921 D HA -0.065 4.575 4.640 -0.001 0.000 0.202 921 D C 1.412 177.799 176.300 0.146 0.000 0.974 921 D CA 0.907 54.916 54.000 0.015 0.000 0.841 921 D CB -0.262 40.540 40.800 0.003 0.000 0.953 921 D HN 0.416 nan 8.370 nan 0.000 0.478 922 F N 1.026 120.830 119.950 -0.242 0.000 2.325 922 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 922 F C 1.918 177.602 175.800 -0.193 0.000 1.090 922 F CA 0.568 58.316 58.000 -0.419 0.000 1.392 922 F CB -0.589 37.877 39.000 -0.889 0.000 1.053 922 F HN -0.066 nan 8.300 nan 0.000 0.521 923 D N -0.244 120.250 120.400 0.157 0.000 2.234 923 D HA -0.105 4.535 4.640 -0.001 0.000 0.205 923 D C 1.387 177.774 176.300 0.145 0.000 0.962 923 D CA 0.821 54.940 54.000 0.197 0.000 0.855 923 D CB -0.344 40.551 40.800 0.160 0.000 0.951 923 D HN 0.152 nan 8.370 nan 0.000 0.500 924 D N -0.060 120.403 120.400 0.104 0.000 2.392 924 D HA -0.011 4.629 4.640 -0.001 0.000 0.228 924 D C 1.724 178.096 176.300 0.119 0.000 1.003 924 D CA 0.187 54.241 54.000 0.091 0.000 0.917 924 D CB 0.150 40.988 40.800 0.063 0.000 0.890 924 D HN 0.284 nan 8.370 nan 0.000 0.532 925 L N -0.737 120.579 121.223 0.154 0.000 2.515 925 L HA 0.123 4.462 4.340 -0.001 0.000 0.223 925 L C 1.975 179.072 176.870 0.379 0.000 1.079 925 L CA 0.118 55.103 54.840 0.241 0.000 0.857 925 L CB 0.192 42.297 42.059 0.076 0.000 1.050 925 L HN -0.013 nan 8.230 nan 0.000 0.476 926 L N -0.927 120.478 121.223 0.305 0.000 2.217 926 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 926 L C 2.414 179.397 176.870 0.188 0.000 1.107 926 L CA 0.767 55.760 54.840 0.254 0.000 0.783 926 L CB -0.433 41.730 42.059 0.174 0.000 0.919 926 L HN 0.111 nan 8.230 nan 0.000 0.442 927 S N -1.069 114.724 115.700 0.155 0.000 2.481 927 S HA -0.013 4.457 4.470 -0.001 0.000 0.231 927 S C 0.883 175.543 174.600 0.100 0.000 0.996 927 S CA 0.409 58.671 58.200 0.103 0.000 0.942 927 S CB -0.109 63.138 63.200 0.077 0.000 0.768 927 S HN 0.283 nan 8.310 nan 0.000 0.520 928 K N 1.588 122.074 120.400 0.144 0.000 2.397 928 K HA 0.015 4.334 4.320 -0.001 0.000 0.265 928 K C -1.820 174.805 176.600 0.042 0.000 0.982 928 K CA -0.946 55.392 56.287 0.085 0.000 0.931 928 K CB 0.068 32.626 32.500 0.097 0.000 0.943 928 K HN -0.010 nan 8.250 nan 0.000 0.501 929 P HA -0.132 nan 4.420 nan 0.000 0.216 929 P C 0.578 177.844 177.300 -0.057 0.000 1.156 929 P CA 1.350 64.431 63.100 -0.032 0.000 0.855 929 P CB 0.055 31.728 31.700 -0.045 0.000 0.786 930 K N -1.461 118.833 120.400 -0.176 0.000 2.515 930 K HA -0.002 4.318 4.320 -0.001 0.000 0.196 930 K C 0.436 176.954 176.600 -0.137 0.000 1.038 930 K CA 1.096 57.247 56.287 -0.226 0.000 0.967 930 K CB -0.667 31.607 32.500 -0.376 0.000 0.780 930 K HN 0.037 nan 8.250 nan 0.000 0.483 931 F N 1.495 121.485 119.950 0.067 0.000 2.668 931 F HA 0.201 4.727 4.527 -0.001 0.000 0.301 931 F C 1.644 177.457 175.800 0.021 0.000 1.106 931 F CA -1.071 56.975 58.000 0.077 0.000 1.289 931 F CB 0.335 39.448 39.000 0.189 0.000 1.006 931 F HN 0.102 nan 8.300 nan 0.000 0.535 932 S N -0.643 115.148 115.700 0.153 0.000 2.419 932 S HA -0.123 4.346 4.470 -0.001 0.000 0.235 932 S C 2.296 176.924 174.600 0.046 0.000 1.019 932 S CA 1.345 59.592 58.200 0.078 0.000 0.982 932 S CB -0.853 62.373 63.200 0.043 0.000 0.789 932 S HN 0.361 nan 8.310 nan 0.000 0.490 933 G N 0.862 109.698 108.800 0.060 0.000 2.572 933 G HA2 0.209 4.168 3.960 -0.001 0.000 0.216 933 G HA3 0.209 4.168 3.960 -0.001 0.000 0.216 933 G C 0.347 175.227 174.900 -0.034 0.000 1.133 933 G CA 0.163 45.279 45.100 0.026 0.000 0.791 933 G HN 0.469 nan 8.290 nan 0.000 0.538 934 V N 0.960 120.829 119.914 -0.075 0.000 2.470 934 V HA 0.288 4.408 4.120 -0.001 0.000 0.276 934 V C -0.244 175.712 176.094 -0.229 0.000 1.040 934 V CA -0.436 61.699 62.300 -0.275 0.000 1.008 934 V CB 1.214 32.660 31.823 -0.627 0.000 0.990 934 V HN 0.296 nan 8.190 nan 0.000 0.477 935 E N 4.551 124.612 120.200 -0.232 0.000 2.102 935 E HA 0.270 4.619 4.350 -0.001 0.000 0.263 935 E C -0.098 176.370 176.600 -0.220 0.000 0.894 935 E CA -0.527 55.758 56.400 -0.191 0.000 0.746 935 E CB 0.828 30.427 29.700 -0.169 0.000 1.129 935 E HN 0.602 nan 8.360 nan 0.000 0.416 936 K N 5.735 126.019 120.400 -0.194 0.000 2.447 936 K HA 0.022 4.342 4.320 -0.001 0.000 0.281 936 K C 0.429 176.893 176.600 -0.227 0.000 1.031 936 K CA -0.231 55.915 56.287 -0.234 0.000 1.019 936 K CB 0.425 32.832 32.500 -0.155 0.000 0.918 936 K HN 0.581 nan 8.250 nan 0.000 0.476 937 I N 3.411 123.813 120.570 -0.280 0.000 2.364 937 I HA -0.042 4.127 4.170 -0.001 0.000 0.241 937 I C 0.782 176.773 176.117 -0.211 0.000 1.082 937 I CA 1.204 62.377 61.300 -0.212 0.000 1.401 937 I CB -1.036 36.809 38.000 -0.258 0.000 1.126 937 I HN 0.782 nan 8.210 nan 0.000 0.429 938 K N 0.705 120.931 120.400 -0.291 0.000 2.680 938 K HA 0.346 4.666 4.320 -0.001 0.000 0.295 938 K C -1.165 175.261 176.600 -0.290 0.000 1.052 938 K CA -0.661 55.488 56.287 -0.230 0.000 0.863 938 K CB 1.636 34.040 32.500 -0.161 0.000 1.549 938 K HN 0.001 nan 8.250 nan 0.000 0.391 939 T N -0.556 113.891 114.554 -0.179 0.000 2.965 939 T HA 0.501 4.850 4.350 -0.001 0.000 0.306 939 T C -0.561 174.103 174.700 -0.060 0.000 0.991 939 T CA -0.705 61.318 62.100 -0.129 0.000 1.001 939 T CB 0.134 68.960 68.868 -0.070 0.000 0.984 939 T HN 0.423 nan 8.240 nan 0.000 0.446 940 I N 4.406 124.962 120.570 -0.024 0.000 2.278 940 I HA 0.511 4.680 4.170 -0.001 0.000 0.296 940 I C 1.535 177.653 176.117 0.002 0.000 1.121 940 I CA 0.715 62.022 61.300 0.011 0.000 1.267 940 I CB -0.182 37.857 38.000 0.066 0.000 1.447 940 I HN 1.135 nan 8.210 nan 0.000 0.509 941 G N 5.083 113.867 108.800 -0.026 0.000 3.099 941 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.331 941 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.331 941 G C 0.990 175.817 174.900 -0.121 0.000 1.216 941 G CA 0.754 45.823 45.100 -0.051 0.000 0.977 941 G HN 0.731 nan 8.290 nan 0.000 0.600 942 S N -0.638 114.996 115.700 -0.111 0.000 2.559 942 S HA 0.431 4.901 4.470 -0.001 0.000 0.226 942 S C 0.628 175.202 174.600 -0.043 0.000 1.000 942 S CA 1.115 59.191 58.200 -0.207 0.000 0.948 942 S CB 0.522 63.532 63.200 -0.317 0.000 0.870 942 S HN 0.959 nan 8.310 nan 0.000 0.497 943 T N 3.159 117.733 114.554 0.033 0.000 2.727 943 T HA 0.257 4.606 4.350 -0.001 0.000 0.295 943 T C -0.980 173.794 174.700 0.123 0.000 0.915 943 T CA -0.051 62.118 62.100 0.116 0.000 1.066 943 T CB -0.136 68.825 68.868 0.155 0.000 0.891 943 T HN 0.362 nan 8.240 nan 0.000 0.516 944 Y N 4.317 124.642 120.300 0.041 0.000 2.327 944 Y HA 0.477 5.027 4.550 -0.001 0.000 0.336 944 Y C 0.051 175.906 175.900 -0.074 0.000 1.035 944 Y CA -0.905 57.212 58.100 0.029 0.000 1.165 944 Y CB 0.779 39.337 38.460 0.163 0.000 1.181 944 Y HN 0.519 nan 8.280 nan 0.000 0.494 945 M N 6.365 125.677 119.600 -0.480 0.000 2.190 945 M HA 0.739 5.218 4.480 -0.001 0.000 0.312 945 M C -1.721 174.248 176.300 -0.552 0.000 0.990 945 M CA -0.369 54.566 55.300 -0.608 0.000 0.927 945 M CB 0.877 33.027 32.600 -0.749 0.000 1.571 945 M HN 0.787 nan 8.290 nan 0.000 0.427 946 A N 3.715 126.284 122.820 -0.418 0.000 2.569 946 A HA 1.037 5.356 4.320 -0.001 0.000 0.290 946 A C -1.824 175.584 177.584 -0.293 0.000 1.136 946 A CA -0.510 51.323 52.037 -0.339 0.000 0.710 946 A CB 1.836 20.662 19.000 -0.291 0.000 1.303 946 A HN 0.996 nan 8.150 nan 0.000 0.413 947 A N 0.021 122.678 122.820 -0.272 0.000 2.549 947 A HA 0.855 5.175 4.320 -0.001 0.000 0.297 947 A C -0.461 177.016 177.584 -0.178 0.000 1.061 947 A CA 0.105 52.022 52.037 -0.200 0.000 0.690 947 A CB 1.303 20.197 19.000 -0.177 0.000 1.287 947 A HN 1.949 nan 8.150 nan 0.000 0.402 948 T N -1.210 113.281 114.554 -0.105 0.000 2.841 948 T HA 0.687 5.037 4.350 -0.001 0.000 0.283 948 T C 0.611 175.385 174.700 0.122 0.000 1.000 948 T CA 0.037 62.121 62.100 -0.025 0.000 0.977 948 T CB 1.422 70.285 68.868 -0.009 0.000 0.979 948 T HN 2.530 nan 8.240 nan 0.000 0.446 949 G N 1.647 110.513 108.800 0.109 0.000 2.143 949 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.175 949 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.175 949 G C 0.378 175.298 174.900 0.032 0.000 1.004 949 G CA -0.072 45.101 45.100 0.121 0.000 0.671 949 G HN 0.761 nan 8.290 nan 0.000 0.512 950 L N 0.918 122.115 121.223 -0.044 0.000 2.558 950 L HA 0.327 4.667 4.340 -0.001 0.000 0.225 950 L C 1.487 178.432 176.870 0.125 0.000 1.128 950 L CA 0.705 55.490 54.840 -0.092 0.000 0.868 950 L CB 0.235 42.187 42.059 -0.178 0.000 1.006 950 L HN 0.233 nan 8.230 nan 0.000 0.454 966 Y N 0.210 120.619 120.300 0.181 0.000 2.626 966 Y HA 0.300 4.850 4.550 -0.001 0.000 0.248 966 Y C 1.339 177.360 175.900 0.201 0.000 1.147 966 Y CA -0.071 58.177 58.100 0.246 0.000 1.219 966 Y CB 0.700 39.208 38.460 0.078 0.000 1.279 966 Y HN 0.227 nan 8.280 nan 0.000 0.541 967 M N 0.877 120.663 119.600 0.311 0.000 2.358 967 M HA -0.178 4.301 4.480 -0.001 0.000 0.264 967 M C 1.953 178.392 176.300 0.232 0.000 1.064 967 M CA 1.853 57.280 55.300 0.211 0.000 1.093 967 M CB -0.342 32.338 32.600 0.134 0.000 1.401 967 M HN 0.511 nan 8.290 nan 0.000 0.440 968 H N -0.744 118.375 119.070 0.081 0.000 2.495 968 H HA 0.019 4.574 4.556 -0.001 0.000 0.287 968 H C 1.888 177.253 175.328 0.063 0.000 1.033 968 H CA 0.960 57.047 56.048 0.065 0.000 1.307 968 H CB -1.156 28.634 29.762 0.048 0.000 1.401 968 H HN 0.452 nan 8.280 nan 0.000 0.555 969 I N 1.071 121.453 120.570 -0.313 0.000 2.286 969 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 969 I C 2.784 178.858 176.117 -0.072 0.000 1.104 969 I CA 1.054 62.197 61.300 -0.262 0.000 1.397 969 I CB -0.377 37.435 38.000 -0.313 0.000 1.072 969 I HN 0.392 nan 8.210 nan 0.000 0.417 970 G N 0.088 108.909 108.800 0.034 0.000 2.422 970 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 970 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 970 G C 1.619 176.613 174.900 0.157 0.000 1.146 970 G CA 1.274 46.454 45.100 0.134 0.000 0.769 970 G HN 0.249 nan 8.290 nan 0.000 0.547 971 T N 1.085 115.730 114.554 0.152 0.000 2.652 971 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 971 T C 2.316 177.133 174.700 0.195 0.000 1.039 971 T CA 1.705 63.935 62.100 0.217 0.000 1.153 971 T CB -0.265 68.724 68.868 0.203 0.000 0.863 971 T HN 0.201 nan 8.240 nan 0.000 0.428 972 M N 0.918 120.562 119.600 0.072 0.000 2.143 972 M HA -0.124 4.355 4.480 -0.001 0.000 0.258 972 M C 2.022 178.380 176.300 0.097 0.000 1.071 972 M CA 1.334 56.652 55.300 0.030 0.000 1.088 972 M CB -0.551 32.026 32.600 -0.038 0.000 1.360 972 M HN 0.086 nan 8.290 nan 0.000 0.404 973 V N -0.167 119.789 119.914 0.070 0.000 2.323 973 V HA -0.210 3.910 4.120 -0.001 0.000 0.244 973 V C 2.327 178.553 176.094 0.219 0.000 1.041 973 V CA 1.786 64.126 62.300 0.066 0.000 1.025 973 V CB -0.794 30.935 31.823 -0.157 0.000 0.656 973 V HN 0.416 nan 8.190 nan 0.000 0.451 974 E N -0.473 119.888 120.200 0.269 0.000 2.209 974 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 974 E C 1.968 178.784 176.600 0.359 0.000 0.993 974 E CA 1.365 57.980 56.400 0.358 0.000 0.819 974 E CB -0.294 29.657 29.700 0.419 0.000 0.745 974 E HN 0.656 nan 8.360 nan 0.000 0.477 975 F N 1.327 121.223 119.950 -0.089 0.000 2.128 975 F HA -0.077 4.449 4.527 -0.001 0.000 0.295 975 F C 2.301 177.891 175.800 -0.349 0.000 1.100 975 F CA 1.405 59.004 58.000 -0.669 0.000 1.260 975 F CB -0.281 38.295 39.000 -0.707 0.000 1.009 975 F HN -0.036 nan 8.300 nan 0.000 0.476 976 A N -0.723 122.054 122.820 -0.072 0.000 1.933 976 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 976 A C 2.051 179.509 177.584 -0.210 0.000 1.175 976 A CA 1.524 53.462 52.037 -0.164 0.000 0.628 976 A CB -1.534 17.446 19.000 -0.032 0.000 0.814 976 A HN 0.543 nan 8.150 nan 0.000 0.444 977 Y N 0.022 120.236 120.300 -0.142 0.000 2.053 977 Y HA -0.232 4.317 4.550 -0.001 0.000 0.277 977 Y C 2.985 178.781 175.900 -0.173 0.000 1.159 977 Y CA 1.670 59.710 58.100 -0.099 0.000 1.125 977 Y CB -0.575 37.889 38.460 0.007 0.000 0.969 977 Y HN 0.343 nan 8.280 nan 0.000 0.492 978 A N 0.175 122.979 122.820 -0.027 0.000 1.940 978 A HA -0.272 4.047 4.320 -0.001 0.000 0.221 978 A C 2.212 179.563 177.584 -0.388 0.000 1.190 978 A CA 2.280 54.223 52.037 -0.157 0.000 0.647 978 A CB -1.352 17.560 19.000 -0.147 0.000 0.821 978 A HN 0.544 nan 8.150 nan 0.000 0.457 979 L N -0.821 119.984 121.223 -0.697 0.000 2.127 979 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 979 L C 2.462 178.998 176.870 -0.556 0.000 1.089 979 L CA 0.991 55.228 54.840 -1.005 0.000 0.757 979 L CB -0.642 40.625 42.059 -1.321 0.000 0.899 979 L HN 0.258 nan 8.230 nan 0.000 0.434 980 V N 0.335 120.044 119.914 -0.342 0.000 2.343 980 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 980 V C 2.631 178.668 176.094 -0.094 0.000 1.051 980 V CA 2.062 64.253 62.300 -0.182 0.000 1.036 980 V CB -1.131 30.577 31.823 -0.192 0.000 0.654 980 V HN 0.568 nan 8.190 nan 0.000 0.451 981 G N -0.539 108.212 108.800 -0.082 0.000 2.422 981 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 981 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 981 G C 1.681 176.573 174.900 -0.013 0.000 1.146 981 G CA 0.522 45.605 45.100 -0.027 0.000 0.769 981 G HN 0.356 nan 8.290 nan 0.000 0.547 982 K N -0.344 120.034 120.400 -0.036 0.000 2.103 982 K HA 0.104 4.424 4.320 -0.001 0.000 0.204 982 K C 2.337 179.032 176.600 0.158 0.000 1.052 982 K CA 0.385 56.713 56.287 0.068 0.000 0.945 982 K CB -0.449 32.109 32.500 0.097 0.000 0.722 982 K HN 0.321 nan 8.250 nan 0.000 0.443 983 L N 1.813 123.136 121.223 0.168 0.000 2.156 983 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 983 L C 1.449 178.375 176.870 0.095 0.000 1.095 983 L CA 1.753 56.694 54.840 0.168 0.000 0.770 983 L CB -0.423 41.751 42.059 0.191 0.000 0.914 983 L HN 0.028 nan 8.230 nan 0.000 0.439 984 D N -0.187 120.241 120.400 0.047 0.000 2.084 984 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 984 D C 2.258 178.561 176.300 0.005 0.000 0.990 984 D CA 1.533 55.543 54.000 0.018 0.000 0.826 984 D CB -0.228 40.569 40.800 -0.006 0.000 0.971 984 D HN 0.388 nan 8.370 nan 0.000 0.453 985 A N 1.391 124.221 122.820 0.016 0.000 1.903 985 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 985 A C 2.201 179.808 177.584 0.039 0.000 1.191 985 A CA 1.417 53.466 52.037 0.020 0.000 0.638 985 A CB -0.785 18.250 19.000 0.057 0.000 0.823 985 A HN 0.183 nan 8.150 nan 0.000 0.451 986 I N 0.523 121.131 120.570 0.063 0.000 2.118 986 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 986 I C 2.079 178.223 176.117 0.046 0.000 1.070 986 I CA 1.914 63.259 61.300 0.075 0.000 1.327 986 I CB -1.975 36.057 38.000 0.053 0.000 1.034 986 I HN 0.334 nan 8.210 nan 0.000 0.405 987 N N 1.089 119.810 118.700 0.036 0.000 2.091 987 N HA -0.248 4.492 4.740 -0.001 0.000 0.193 987 N C 1.784 177.199 175.510 -0.159 0.000 1.021 987 N CA 1.412 54.444 53.050 -0.030 0.000 0.862 987 N CB -0.445 38.028 38.487 -0.023 0.000 1.018 987 N HN 0.284 nan 8.380 nan 0.000 0.429 988 K N 0.385 120.656 120.400 -0.214 0.000 2.001 988 K HA -0.121 4.199 4.320 -0.001 0.000 0.214 988 K C 1.766 178.028 176.600 -0.563 0.000 1.050 988 K CA 1.675 57.725 56.287 -0.394 0.000 0.934 988 K CB -0.447 31.768 32.500 -0.475 0.000 0.718 988 K HN 0.474 nan 8.250 nan 0.000 0.443 989 H N -1.579 117.337 119.070 -0.256 0.000 2.470 989 H HA 0.065 4.620 4.556 -0.001 0.000 0.289 989 H C 1.548 176.699 175.328 -0.296 0.000 1.033 989 H CA 1.245 57.125 56.048 -0.280 0.000 1.331 989 H CB 0.229 29.925 29.762 -0.109 0.000 1.414 989 H HN 0.319 nan 8.280 nan 0.000 0.545 990 S N -0.184 115.478 115.700 -0.062 0.000 2.577 990 S HA -0.004 4.466 4.470 -0.001 0.000 0.219 990 S C 0.181 174.896 174.600 0.190 0.000 0.962 990 S CA -0.497 57.771 58.200 0.113 0.000 0.921 990 S CB -0.677 62.606 63.200 0.138 0.000 0.789 990 S HN 0.375 nan 8.310 nan 0.000 0.497 991 F N 0.829 120.791 119.950 0.020 0.000 3.100 991 F HA -0.201 4.326 4.527 -0.001 0.000 0.283 991 F C 0.645 176.406 175.800 -0.064 0.000 0.900 991 F CA 0.660 58.652 58.000 -0.012 0.000 1.010 991 F CB -2.303 36.705 39.000 0.013 0.000 1.029 991 F HN 0.420 nan 8.300 nan 0.000 0.637 992 N N 0.119 118.799 118.700 -0.034 0.000 2.619 992 N HA 0.363 5.103 4.740 -0.001 0.000 0.294 992 N C -0.369 174.972 175.510 -0.281 0.000 1.279 992 N CA -0.239 52.655 53.050 -0.259 0.000 0.867 992 N CB 1.696 39.839 38.487 -0.574 0.000 1.329 992 N HN 0.096 nan 8.380 nan 0.000 0.557 993 D N 0.066 120.195 120.400 -0.452 0.000 2.908 993 D HA 0.240 4.879 4.640 -0.001 0.000 0.361 993 D C -0.993 175.174 176.300 -0.223 0.000 1.416 993 D CA -0.356 53.495 54.000 -0.247 0.000 0.796 993 D CB -0.474 40.230 40.800 -0.160 0.000 1.185 993 D HN 0.199 nan 8.370 nan 0.000 0.451 994 F N 1.430 121.364 119.950 -0.027 0.000 2.529 994 F HA 0.286 4.812 4.527 -0.001 0.000 0.365 994 F C 1.164 176.961 175.800 -0.006 0.000 1.102 994 F CA 0.101 58.096 58.000 -0.008 0.000 1.271 994 F CB 0.659 39.650 39.000 -0.015 0.000 1.120 994 F HN -0.248 nan 8.300 nan 0.000 0.579 995 K N 3.906 124.431 120.400 0.209 0.000 2.345 995 K HA 0.461 4.780 4.320 -0.001 0.000 0.255 995 K C -1.103 175.554 176.600 0.095 0.000 0.934 995 K CA -0.982 55.366 56.287 0.102 0.000 0.801 995 K CB 2.707 35.234 32.500 0.046 0.000 1.137 995 K HN 0.485 nan 8.250 nan 0.000 0.424 996 L N 1.907 123.157 121.223 0.045 0.000 2.375 996 L HA 0.429 4.769 4.340 -0.001 0.000 0.271 996 L C -0.199 176.671 176.870 -0.000 0.000 1.107 996 L CA -0.034 54.822 54.840 0.027 0.000 0.806 996 L CB 0.822 42.870 42.059 -0.019 0.000 1.146 996 L HN 0.588 nan 8.230 nan 0.000 0.447 997 R N 3.686 124.199 120.500 0.022 0.000 2.483 997 R HA 0.624 4.963 4.340 -0.001 0.000 0.303 997 R C -2.032 174.294 176.300 0.044 0.000 0.987 997 R CA -0.600 55.514 56.100 0.023 0.000 0.881 997 R CB 1.420 31.746 30.300 0.043 0.000 1.177 997 R HN 0.556 nan 8.270 nan 0.000 0.451 998 V N 3.063 122.996 119.914 0.031 0.000 2.417 998 V HA 0.632 4.752 4.120 -0.001 0.000 0.291 998 V C 0.399 176.546 176.094 0.088 0.000 1.024 998 V CA -0.757 61.573 62.300 0.050 0.000 0.861 998 V CB 1.719 33.537 31.823 -0.007 0.000 0.985 998 V HN 0.883 nan 8.190 nan 0.000 0.436 999 G N 4.745 113.617 108.800 0.120 0.000 2.478 999 G HA2 0.771 4.730 3.960 -0.001 0.000 0.317 999 G HA3 0.771 4.730 3.960 -0.001 0.000 0.317 999 G C -1.052 173.929 174.900 0.135 0.000 1.259 999 G CA -0.447 44.723 45.100 0.117 0.000 0.933 999 G HN 0.610 nan 8.290 nan 0.000 0.478 1000 I N 2.336 122.962 120.570 0.094 0.000 2.447 1000 I HA 0.352 4.522 4.170 -0.001 0.000 0.287 1000 I C -0.288 175.875 176.117 0.077 0.000 1.023 1000 I CA -0.702 60.646 61.300 0.080 0.000 1.083 1000 I CB 2.117 40.137 38.000 0.034 0.000 1.245 1000 I HN 0.487 nan 8.210 nan 0.000 0.434 1001 N N 4.622 123.381 118.700 0.099 0.000 2.701 1001 N HA 0.550 5.290 4.740 -0.001 0.000 0.290 1001 N C -1.638 173.971 175.510 0.166 0.000 1.338 1001 N CA -0.485 52.635 53.050 0.117 0.000 0.799 1001 N CB 1.979 40.514 38.487 0.080 0.000 1.491 1001 N HN 0.681 nan 8.380 nan 0.000 0.540 1002 H N -1.197 117.873 119.070 0.000 0.000 3.064 1002 H HA 0.639 5.195 4.556 -0.001 0.000 0.352 1002 H C -0.945 174.405 175.328 0.036 0.000 1.260 1002 H CA -0.239 55.814 56.048 0.008 0.000 1.160 1002 H CB 1.363 31.113 29.762 -0.021 0.000 1.879 1002 H HN 0.859 nan 8.280 nan 0.000 0.544 1003 G N 0.997 109.745 108.800 -0.087 0.000 2.345 1003 G HA2 0.196 4.155 3.960 -0.001 0.000 0.285 1003 G HA3 0.196 4.155 3.960 -0.001 0.000 0.285 1003 G C -3.348 171.574 174.900 0.038 0.000 1.297 1003 G CA -0.763 44.270 45.100 -0.113 0.000 0.875 1003 G HN 0.550 nan 8.290 nan 0.000 0.506 1004 P HA 0.410 nan 4.420 nan 0.000 0.268 1004 P C 0.108 177.464 177.300 0.092 0.000 1.204 1004 P CA 0.301 63.456 63.100 0.091 0.000 0.768 1004 P CB 1.230 32.974 31.700 0.073 0.000 0.842 1005 V N 1.223 121.214 119.914 0.129 0.000 3.160 1005 V HA 0.647 4.767 4.120 -0.001 0.000 0.310 1005 V C -0.550 175.661 176.094 0.196 0.000 1.181 1005 V CA -1.252 61.120 62.300 0.119 0.000 1.047 1005 V CB 2.141 33.984 31.823 0.033 0.000 1.068 1005 V HN 0.244 nan 8.190 nan 0.000 0.441 1006 I N 2.001 122.698 120.570 0.212 0.000 2.389 1006 I HA 0.795 4.965 4.170 -0.001 0.000 0.288 1006 I C 0.289 176.552 176.117 0.244 0.000 0.999 1006 I CA -0.538 60.941 61.300 0.298 0.000 1.129 1006 I CB 1.701 39.901 38.000 0.334 0.000 1.288 1006 I HN 1.004 nan 8.210 nan 0.000 0.444 1007 A N 4.590 127.542 122.820 0.220 0.000 2.330 1007 A HA 0.989 5.308 4.320 -0.001 0.000 0.327 1007 A C 0.033 177.601 177.584 -0.025 0.000 1.155 1007 A CA -0.163 51.810 52.037 -0.108 0.000 0.803 1007 A CB 1.230 20.164 19.000 -0.110 0.000 1.208 1007 A HN 0.895 nan 8.150 nan 0.000 0.477 1008 G N -0.565 108.003 108.800 -0.387 0.000 2.341 1008 G HA2 0.498 4.458 3.960 -0.001 0.000 0.299 1008 G HA3 0.498 4.458 3.960 -0.001 0.000 0.299 1008 G C -1.674 173.111 174.900 -0.191 0.000 1.274 1008 G CA -0.164 44.842 45.100 -0.157 0.000 0.853 1008 G HN 1.078 nan 8.290 nan 0.000 0.493 1009 V N 0.525 120.391 119.914 -0.079 0.000 2.547 1009 V HA 0.718 4.838 4.120 -0.001 0.000 0.299 1009 V C -0.299 175.820 176.094 0.041 0.000 1.040 1009 V CA -0.598 61.716 62.300 0.022 0.000 0.913 1009 V CB 1.553 33.413 31.823 0.063 0.000 0.992 1009 V HN 0.687 nan 8.190 nan 0.000 0.449 1010 I N 3.098 123.739 120.570 0.117 0.000 2.498 1010 I HA 0.781 4.951 4.170 -0.001 0.000 0.290 1010 I C 0.205 176.349 176.117 0.045 0.000 1.032 1010 I CA 0.239 61.583 61.300 0.074 0.000 1.073 1010 I CB 1.516 39.629 38.000 0.188 0.000 1.251 1010 I HN 0.913 nan 8.210 nan 0.000 0.426 1011 G N 4.477 113.284 108.800 0.011 0.000 2.850 1011 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.686 1011 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.686 1011 G C 0.205 175.119 174.900 0.022 0.000 1.164 1011 G CA -0.141 44.968 45.100 0.014 0.000 0.826 1011 G HN 1.207 nan 8.290 nan 0.000 0.586 1012 A N 1.788 124.619 122.820 0.018 0.000 2.218 1012 A HA 0.223 4.543 4.320 -0.001 0.000 0.209 1012 A C 2.128 179.725 177.584 0.022 0.000 1.168 1012 A CA 1.793 53.843 52.037 0.023 0.000 0.804 1012 A CB -0.103 18.909 19.000 0.020 0.000 0.834 1012 A HN 0.704 nan 8.150 nan 0.000 0.482 1013 Q N 1.150 120.962 119.800 0.020 0.000 1.858 1013 Q HA -0.081 4.258 4.340 -0.001 0.000 0.224 1013 Q C 0.317 176.330 176.000 0.022 0.000 0.980 1013 Q CA 1.486 57.300 55.803 0.019 0.000 0.868 1013 Q CB -0.394 28.355 28.738 0.017 0.000 0.920 1013 Q HN 0.798 nan 8.270 nan 0.000 0.427 1014 K N 1.367 121.781 120.400 0.024 0.000 2.404 1014 K HA 0.504 4.823 4.320 -0.001 0.000 0.257 1014 K C -2.660 173.960 176.600 0.033 0.000 1.026 1014 K CA -1.837 54.465 56.287 0.026 0.000 0.951 1014 K CB 1.196 33.709 32.500 0.022 0.000 1.203 1014 K HN -0.149 nan 8.250 nan 0.000 0.446 1015 P HA -0.027 nan 4.420 nan 0.000 0.260 1015 P C -1.083 176.252 177.300 0.058 0.000 1.207 1015 P CA 0.241 63.372 63.100 0.051 0.000 0.780 1015 P CB 0.467 32.201 31.700 0.056 0.000 0.789 1016 Q N 1.983 121.819 119.800 0.060 0.000 2.356 1016 Q HA 0.318 4.657 4.340 -0.001 0.000 0.270 1016 Q C -1.054 174.983 176.000 0.061 0.000 1.058 1016 Q CA -0.919 54.920 55.803 0.060 0.000 0.802 1016 Q CB 2.008 30.765 28.738 0.032 0.000 1.303 1016 Q HN 0.368 nan 8.270 nan 0.000 0.444 1017 Y N 1.859 122.118 120.300 -0.069 0.000 2.442 1017 Y HA 0.134 4.684 4.550 -0.001 0.000 0.330 1017 Y C -0.433 175.329 175.900 -0.231 0.000 1.129 1017 Y CA 1.049 59.076 58.100 -0.122 0.000 1.365 1017 Y CB 0.575 38.970 38.460 -0.108 0.000 1.233 1017 Y HN 0.551 nan 8.280 nan 0.000 0.529 1018 D N 4.864 124.819 120.400 -0.741 0.000 2.655 1018 D HA 0.335 4.975 4.640 -0.001 0.000 0.229 1018 D C -1.363 174.085 176.300 -1.420 0.000 1.229 1018 D CA -0.526 52.925 54.000 -0.916 0.000 0.807 1018 D CB 1.504 41.806 40.800 -0.830 0.000 1.514 1018 D HN 0.538 nan 8.370 nan 0.000 0.444 1019 I N -1.624 118.277 120.570 -1.114 0.000 2.530 1019 I HA 0.739 4.909 4.170 -0.001 0.000 0.297 1019 I C -0.770 174.893 176.117 -0.758 0.000 1.011 1019 I CA -0.646 60.155 61.300 -0.831 0.000 1.107 1019 I CB 2.027 39.780 38.000 -0.412 0.000 1.285 1019 I HN 0.118 nan 8.210 nan 0.000 0.436 1020 W N 3.546 124.820 121.300 -0.043 0.000 2.975 1020 W HA 0.751 5.410 4.660 -0.001 0.000 0.342 1020 W C 0.210 176.733 176.519 0.007 0.000 1.168 1020 W CA -0.484 56.852 57.345 -0.014 0.000 1.141 1020 W CB 1.872 31.318 29.460 -0.023 0.000 1.445 1020 W HN 1.078 nan 8.180 nan 0.000 0.560 1021 G N 0.464 109.421 108.800 0.262 0.000 2.408 1021 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.682 1021 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.682 1021 G C 0.259 175.217 174.900 0.097 0.000 1.303 1021 G CA -0.165 45.026 45.100 0.151 0.000 0.966 1021 G HN 0.598 nan 8.290 nan 0.000 0.560 1022 N N -0.819 117.919 118.700 0.063 0.000 2.036 1022 N HA -0.192 4.547 4.740 -0.001 0.000 0.195 1022 N C 2.331 177.858 175.510 0.028 0.000 1.037 1022 N CA 2.432 55.504 53.050 0.036 0.000 0.855 1022 N CB -0.167 38.332 38.487 0.020 0.000 1.033 1022 N HN 0.641 nan 8.380 nan 0.000 0.423 1023 T N 1.046 115.617 114.554 0.028 0.000 2.649 1023 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 1023 T C 2.037 176.767 174.700 0.049 0.000 1.036 1023 T CA 1.829 63.941 62.100 0.021 0.000 1.157 1023 T CB -0.532 68.348 68.868 0.021 0.000 0.861 1023 T HN 0.096 nan 8.240 nan 0.000 0.445 1024 V N 2.485 122.443 119.914 0.074 0.000 2.237 1024 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 1024 V C 2.448 178.576 176.094 0.056 0.000 1.046 1024 V CA 1.780 64.158 62.300 0.130 0.000 1.007 1024 V CB -0.766 31.135 31.823 0.130 0.000 0.638 1024 V HN 0.443 nan 8.190 nan 0.000 0.445 1025 N N 0.436 119.148 118.700 0.021 0.000 2.132 1025 N HA -0.170 4.569 4.740 -0.001 0.000 0.191 1025 N C 1.711 177.171 175.510 -0.083 0.000 1.015 1025 N CA 1.666 54.693 53.050 -0.039 0.000 0.864 1025 N CB -0.602 37.881 38.487 -0.006 0.000 1.006 1025 N HN 0.424 nan 8.380 nan 0.000 0.430 1026 V N 1.245 121.132 119.914 -0.044 0.000 2.407 1026 V HA -0.085 4.034 4.120 -0.001 0.000 0.245 1026 V C 2.461 178.518 176.094 -0.061 0.000 1.041 1026 V CA 1.437 63.710 62.300 -0.046 0.000 1.040 1026 V CB -0.957 30.856 31.823 -0.018 0.000 0.671 1026 V HN 0.278 nan 8.190 nan 0.000 0.455 1027 A N -0.192 122.615 122.820 -0.021 0.000 1.892 1027 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 1027 A C 2.582 180.048 177.584 -0.197 0.000 1.188 1027 A CA 2.649 54.711 52.037 0.042 0.000 0.631 1027 A CB -0.894 18.275 19.000 0.281 0.000 0.822 1027 A HN 0.504 nan 8.150 nan 0.000 0.447 1028 S N -1.273 114.037 115.700 -0.651 0.000 2.368 1028 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 1028 S C 2.170 176.521 174.600 -0.415 0.000 1.029 1028 S CA 0.998 58.570 58.200 -1.047 0.000 0.988 1028 S CB -0.355 62.148 63.200 -1.161 0.000 0.838 1028 S HN 0.489 nan 8.310 nan 0.000 0.462 1029 R N 0.476 120.825 120.500 -0.251 0.000 2.193 1029 R HA 0.129 4.469 4.340 -0.001 0.000 0.229 1029 R C 2.069 178.320 176.300 -0.081 0.000 1.110 1029 R CA 0.914 56.934 56.100 -0.132 0.000 0.988 1029 R CB -0.568 29.677 30.300 -0.091 0.000 0.871 1029 R HN 0.534 nan 8.270 nan 0.000 0.458 1030 M N -0.424 119.134 119.600 -0.071 0.000 2.476 1030 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 1030 M C 1.469 177.779 176.300 0.018 0.000 1.111 1030 M CA 1.023 56.314 55.300 -0.015 0.000 1.127 1030 M CB -0.138 32.464 32.600 0.004 0.000 1.376 1030 M HN -0.051 nan 8.290 nan 0.000 0.465 1031 D N 0.649 121.046 120.400 -0.006 0.000 2.077 1031 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 1031 D C 1.866 178.182 176.300 0.028 0.000 0.986 1031 D CA 2.318 56.340 54.000 0.037 0.000 0.829 1031 D CB -0.029 40.806 40.800 0.058 0.000 0.983 1031 D HN 0.264 nan 8.370 nan 0.000 0.453 1032 S N -1.060 114.631 115.700 -0.014 0.000 2.399 1032 S HA -0.167 4.303 4.470 -0.001 0.000 0.231 1032 S C 1.933 176.544 174.600 0.018 0.000 1.022 1032 S CA 1.555 59.754 58.200 -0.001 0.000 0.983 1032 S CB -1.301 61.882 63.200 -0.028 0.000 0.803 1032 S HN 0.471 nan 8.310 nan 0.000 0.480 1033 T N -0.831 113.734 114.554 0.017 0.000 3.235 1033 T HA 0.495 4.845 4.350 -0.001 0.000 0.251 1033 T C 0.749 175.498 174.700 0.081 0.000 1.060 1033 T CA -0.073 62.048 62.100 0.035 0.000 0.949 1033 T CB -0.125 68.752 68.868 0.015 0.000 1.020 1033 T HN 0.414 nan 8.240 nan 0.000 0.564 1034 G N 0.655 109.512 108.800 0.094 0.000 2.535 1034 G HA2 0.582 4.541 3.960 -0.001 0.000 0.303 1034 G HA3 0.582 4.541 3.960 -0.001 0.000 0.303 1034 G C -0.892 174.069 174.900 0.102 0.000 1.237 1034 G CA -0.666 44.529 45.100 0.158 0.000 0.986 1034 G HN 0.362 nan 8.290 nan 0.000 0.494 1035 V N -0.152 119.788 119.914 0.044 0.000 2.815 1035 V HA 0.400 4.519 4.120 -0.001 0.000 0.314 1035 V C 0.300 176.331 176.094 -0.104 0.000 1.064 1035 V CA -0.802 61.446 62.300 -0.087 0.000 0.952 1035 V CB 1.692 33.353 31.823 -0.270 0.000 1.020 1035 V HN 0.589 nan 8.190 nan 0.000 0.439 1036 L N 2.545 123.720 121.223 -0.080 0.000 2.485 1036 L HA 0.230 4.570 4.340 -0.001 0.000 0.275 1036 L C 1.103 177.910 176.870 -0.106 0.000 1.207 1036 L CA 0.447 55.250 54.840 -0.061 0.000 0.855 1036 L CB -0.131 41.911 42.059 -0.029 0.000 1.114 1036 L HN 0.778 nan 8.230 nan 0.000 0.485 1037 D N -0.020 120.323 120.400 -0.094 0.000 3.046 1037 D HA -0.156 4.483 4.640 -0.001 0.000 0.210 1037 D C -0.115 176.084 176.300 -0.169 0.000 1.124 1037 D CA 1.340 55.265 54.000 -0.126 0.000 0.986 1037 D CB -0.227 40.508 40.800 -0.108 0.000 1.118 1037 D HN 0.432 nan 8.370 nan 0.000 0.416 1038 K N 0.194 120.491 120.400 -0.172 0.000 2.316 1038 K HA 0.576 4.896 4.320 -0.001 0.000 0.251 1038 K C 0.241 176.816 176.600 -0.042 0.000 0.934 1038 K CA -0.679 55.497 56.287 -0.185 0.000 0.802 1038 K CB 1.911 34.125 32.500 -0.476 0.000 1.171 1038 K HN 0.022 nan 8.250 nan 0.000 0.426 1039 I N 2.127 122.723 120.570 0.042 0.000 2.304 1039 I HA 0.161 4.330 4.170 -0.001 0.000 0.291 1039 I C 0.405 176.682 176.117 0.267 0.000 1.018 1039 I CA -0.450 60.910 61.300 0.101 0.000 1.260 1039 I CB 1.202 39.212 38.000 0.017 0.000 1.390 1039 I HN 0.320 nan 8.210 nan 0.000 0.475 1040 Q N 6.562 126.509 119.800 0.245 0.000 2.257 1040 Q HA 0.620 4.959 4.340 -0.001 0.000 0.255 1040 Q C -1.081 174.958 176.000 0.065 0.000 0.920 1040 Q CA -0.667 55.239 55.803 0.172 0.000 0.927 1040 Q CB 1.686 30.524 28.738 0.166 0.000 1.229 1040 Q HN 0.626 nan 8.270 nan 0.000 0.433 1041 V N 0.091 120.020 119.914 0.026 0.000 2.962 1041 V HA 0.669 4.788 4.120 -0.001 0.000 0.313 1041 V C 0.048 176.174 176.094 0.054 0.000 1.099 1041 V CA -0.832 61.490 62.300 0.037 0.000 0.971 1041 V CB 1.292 33.128 31.823 0.021 0.000 1.028 1041 V HN 0.896 nan 8.190 nan 0.000 0.430 1042 T N -1.624 112.963 114.554 0.055 0.000 2.788 1042 T HA 0.279 4.629 4.350 -0.001 0.000 0.287 1042 T C 0.945 175.688 174.700 0.071 0.000 1.007 1042 T CA 0.681 62.821 62.100 0.067 0.000 1.005 1042 T CB 1.053 69.950 68.868 0.047 0.000 1.012 1042 T HN 0.988 nan 8.240 nan 0.000 0.530 1043 E N 0.274 120.527 120.200 0.088 0.000 2.130 1043 E HA -0.235 4.115 4.350 -0.001 0.000 0.196 1043 E C 1.810 178.371 176.600 -0.066 0.000 0.998 1043 E CA 1.631 58.044 56.400 0.022 0.000 0.806 1043 E CB -0.056 29.691 29.700 0.077 0.000 0.738 1043 E HN 0.779 nan 8.360 nan 0.000 0.459 1044 E N -0.395 119.806 120.200 0.002 0.000 2.031 1044 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 1044 E C 2.128 178.726 176.600 -0.004 0.000 0.994 1044 E CA 1.950 58.371 56.400 0.036 0.000 0.800 1044 E CB -0.401 29.382 29.700 0.138 0.000 0.752 1044 E HN 0.191 nan 8.360 nan 0.000 0.447 1045 T N 0.188 114.757 114.554 0.025 0.000 2.788 1045 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 1045 T C 1.980 176.586 174.700 -0.157 0.000 1.044 1045 T CA 1.320 63.356 62.100 -0.106 0.000 1.139 1045 T CB -0.451 68.400 68.868 -0.028 0.000 0.867 1045 T HN 0.179 nan 8.240 nan 0.000 0.454 1046 S N 1.285 116.874 115.700 -0.185 0.000 2.368 1046 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 1046 S C 2.007 176.450 174.600 -0.262 0.000 1.044 1046 S CA 1.343 59.348 58.200 -0.324 0.000 1.062 1046 S CB -0.633 62.102 63.200 -0.775 0.000 0.931 1046 S HN 0.475 nan 8.310 nan 0.000 0.440 1047 L N 0.754 121.835 121.223 -0.236 0.000 1.970 1047 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 1047 L C 2.619 179.398 176.870 -0.151 0.000 1.071 1047 L CA 1.769 56.505 54.840 -0.174 0.000 0.751 1047 L CB -0.654 41.320 42.059 -0.142 0.000 0.889 1047 L HN 0.351 nan 8.230 nan 0.000 0.432 1048 I N -0.222 120.225 120.570 -0.204 0.000 2.151 1048 I HA -0.361 3.809 4.170 -0.001 0.000 0.243 1048 I C 2.457 178.502 176.117 -0.120 0.000 1.080 1048 I CA 1.593 62.744 61.300 -0.247 0.000 1.339 1048 I CB -0.310 37.414 38.000 -0.459 0.000 1.039 1048 I HN 0.246 nan 8.210 nan 0.000 0.409 1049 L N -0.242 120.928 121.223 -0.087 0.000 2.191 1049 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 1049 L C 2.533 179.460 176.870 0.094 0.000 1.103 1049 L CA 1.215 56.084 54.840 0.049 0.000 0.769 1049 L CB -0.528 41.540 42.059 0.014 0.000 0.908 1049 L HN 0.339 nan 8.230 nan 0.000 0.438 1050 Q N -0.685 119.119 119.800 0.006 0.000 2.167 1050 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 1050 Q C 2.336 178.337 176.000 0.002 0.000 0.970 1050 Q CA 1.986 57.791 55.803 0.004 0.000 0.855 1050 Q CB -0.102 28.612 28.738 -0.040 0.000 0.911 1050 Q HN 0.633 nan 8.270 nan 0.000 0.438 1051 T N -1.111 113.439 114.554 -0.007 0.000 2.821 1051 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 1051 T C 1.593 176.301 174.700 0.014 0.000 1.046 1051 T CA 0.797 62.899 62.100 0.003 0.000 1.139 1051 T CB -0.207 68.665 68.868 0.007 0.000 0.871 1051 T HN 0.198 nan 8.240 nan 0.000 0.454 1052 L N 0.741 121.985 121.223 0.035 0.000 2.599 1052 L HA 0.428 4.768 4.340 -0.001 0.000 0.230 1052 L C 1.970 178.805 176.870 -0.059 0.000 1.141 1052 L CA 0.421 55.280 54.840 0.031 0.000 0.877 1052 L CB -0.496 41.629 42.059 0.111 0.000 1.009 1052 L HN 0.608 nan 8.230 nan 0.000 0.447 1053 G N -1.460 107.307 108.800 -0.055 0.000 2.144 1053 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 1053 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 1053 G C -0.101 174.690 174.900 -0.182 0.000 0.988 1053 G CA -0.587 44.436 45.100 -0.128 0.000 0.659 1053 G HN 0.285 nan 8.290 nan 0.000 0.522 1054 Y N 1.770 122.067 120.300 -0.005 0.000 2.323 1054 Y HA 0.526 5.076 4.550 -0.001 0.000 0.331 1054 Y C 1.318 177.227 175.900 0.014 0.000 1.092 1054 Y CA 0.185 58.292 58.100 0.012 0.000 1.150 1054 Y CB 1.473 39.946 38.460 0.021 0.000 1.200 1054 Y HN 0.240 nan 8.280 nan 0.000 0.472 1055 T N -0.259 114.418 114.554 0.204 0.000 2.909 1055 T HA 0.607 4.956 4.350 -0.001 0.000 0.286 1055 T C -0.482 174.314 174.700 0.160 0.000 1.002 1055 T CA -0.745 61.438 62.100 0.139 0.000 1.074 1055 T CB 0.772 69.706 68.868 0.110 0.000 0.984 1055 T HN 0.612 nan 8.240 nan 0.000 0.495 1056 C N 2.033 121.416 119.300 0.139 0.000 2.563 1056 C HA 0.765 5.224 4.460 -0.001 0.000 0.314 1056 C C 0.331 175.498 174.990 0.295 0.000 1.199 1056 C CA -0.632 58.510 59.018 0.207 0.000 1.564 1056 C CB 1.616 29.420 27.740 0.106 0.000 2.173 1056 C HN 1.030 nan 8.230 nan 0.000 0.485 1057 T N 1.460 116.204 114.554 0.316 0.000 2.786 1057 T HA 0.236 4.585 4.350 -0.001 0.000 0.283 1057 T C -0.197 174.523 174.700 0.034 0.000 0.992 1057 T CA -0.195 62.036 62.100 0.218 0.000 0.954 1057 T CB 0.861 69.851 68.868 0.204 0.000 0.934 1057 T HN 0.862 nan 8.240 nan 0.000 0.440 1058 C N 5.243 124.404 119.300 -0.233 0.000 2.638 1058 C HA 0.151 4.610 4.460 -0.001 0.000 0.410 1058 C C 2.261 176.970 174.990 -0.468 0.000 1.404 1058 C CA -0.248 58.281 59.018 -0.815 0.000 1.651 1058 C CB -0.645 26.673 27.740 -0.703 0.000 2.495 1058 C HN 0.953 nan 8.230 nan 0.000 0.606 1059 R N 3.309 123.428 120.500 -0.635 0.000 2.073 1059 R HA 0.185 4.525 4.340 -0.001 0.000 0.229 1059 R C 1.209 177.367 176.300 -0.236 0.000 1.120 1059 R CA 1.817 57.647 56.100 -0.450 0.000 0.967 1059 R CB -0.300 29.545 30.300 -0.759 0.000 0.862 1059 R HN 1.124 nan 8.270 nan 0.000 0.436 1060 G N -0.287 108.337 108.800 -0.292 0.000 2.204 1060 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.153 1060 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.153 1060 G C -1.267 173.537 174.900 -0.161 0.000 1.295 1060 G CA -0.282 44.712 45.100 -0.177 0.000 1.257 1060 G HN 0.131 nan 8.290 nan 0.000 0.495 1061 I N 0.787 121.298 120.570 -0.099 0.000 2.689 1061 I HA 0.759 4.929 4.170 -0.001 0.000 0.299 1061 I C -0.254 175.829 176.117 -0.056 0.000 1.059 1061 I CA -0.719 60.538 61.300 -0.073 0.000 1.055 1061 I CB 1.995 39.966 38.000 -0.049 0.000 1.243 1061 I HN 0.536 nan 8.210 nan 0.000 0.425 1062 I N 4.371 124.913 120.570 -0.047 0.000 2.545 1062 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 1062 I C -0.245 175.857 176.117 -0.025 0.000 1.040 1062 I CA -0.642 60.637 61.300 -0.035 0.000 1.068 1062 I CB 1.900 39.877 38.000 -0.039 0.000 1.251 1062 I HN 0.511 nan 8.210 nan 0.000 0.424 1063 N N 6.119 124.807 118.700 -0.019 0.000 2.555 1063 N HA 0.166 4.905 4.740 -0.001 0.000 0.244 1063 N C -1.011 174.489 175.510 -0.017 0.000 1.114 1063 N CA -0.277 52.763 53.050 -0.016 0.000 0.963 1063 N CB 0.696 39.176 38.487 -0.012 0.000 1.276 1063 N HN 0.260 nan 8.380 nan 0.000 0.510 1064 V N 4.125 124.027 119.914 -0.018 0.000 2.470 1064 V HA 0.027 4.147 4.120 -0.001 0.000 0.276 1064 V C 0.735 176.819 176.094 -0.017 0.000 1.040 1064 V CA -0.286 62.002 62.300 -0.021 0.000 1.008 1064 V CB 0.560 32.370 31.823 -0.021 0.000 0.990 1064 V HN 0.480 nan 8.190 nan 0.000 0.477 1065 K N 4.635 125.024 120.400 -0.018 0.000 2.250 1065 K HA 0.294 4.614 4.320 -0.001 0.000 0.277 1065 K C 1.204 177.798 176.600 -0.011 0.000 1.091 1065 K CA 0.810 57.089 56.287 -0.013 0.000 1.046 1065 K CB -0.264 32.228 32.500 -0.014 0.000 0.982 1065 K HN 1.108 nan 8.250 nan 0.000 0.429 1066 G N 2.517 111.312 108.800 -0.008 0.000 2.253 1066 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.209 1066 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.209 1066 G C 0.783 175.679 174.900 -0.006 0.000 0.997 1066 G CA -0.029 45.067 45.100 -0.006 0.000 0.640 1066 G HN 0.540 nan 8.290 nan 0.000 0.496 1067 K N 0.563 120.959 120.400 -0.008 0.000 2.374 1067 K HA 0.467 4.786 4.320 -0.001 0.000 0.202 1067 K C 1.467 178.062 176.600 -0.008 0.000 1.040 1067 K CA 1.119 57.402 56.287 -0.008 0.000 1.085 1067 K CB 0.453 32.948 32.500 -0.009 0.000 0.873 1067 K HN 1.500 nan 8.250 nan 0.000 0.539 1068 G N 1.374 110.168 108.800 -0.009 0.000 2.584 1068 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.229 1068 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.229 1068 G C -1.112 173.781 174.900 -0.011 0.000 1.320 1068 G CA -0.354 44.741 45.100 -0.009 0.000 0.891 1068 G HN 0.290 nan 8.290 nan 0.000 0.573 1069 D N 0.954 121.348 120.400 -0.011 0.000 2.389 1069 D HA 0.558 5.197 4.640 -0.001 0.000 0.247 1069 D C 0.563 176.855 176.300 -0.013 0.000 1.128 1069 D CA 1.066 55.058 54.000 -0.014 0.000 0.884 1069 D CB 1.135 41.927 40.800 -0.013 0.000 1.194 1069 D HN 1.020 nan 8.370 nan 0.000 0.441 1070 L N -1.169 120.043 121.223 -0.018 0.000 2.622 1070 L HA 0.532 4.872 4.340 -0.001 0.000 0.258 1070 L C -0.540 176.315 176.870 -0.025 0.000 0.996 1070 L CA -1.128 53.704 54.840 -0.013 0.000 0.858 1070 L CB 1.426 43.482 42.059 -0.006 0.000 1.449 1070 L HN -0.048 nan 8.230 nan 0.000 0.411 1071 K N 0.469 120.865 120.400 -0.007 0.000 2.249 1071 K HA 0.737 5.057 4.320 -0.001 0.000 0.280 1071 K C -0.603 175.992 176.600 -0.008 0.000 1.033 1071 K CA 0.129 56.399 56.287 -0.029 0.000 0.946 1071 K CB 0.937 33.460 32.500 0.038 0.000 1.005 1071 K HN 0.980 nan 8.250 nan 0.000 0.469 1072 T N -0.409 114.049 114.554 -0.161 0.000 2.901 1072 T HA 0.520 4.869 4.350 -0.001 0.000 0.293 1072 T C -1.166 173.285 174.700 -0.415 0.000 1.084 1072 T CA -0.817 61.194 62.100 -0.149 0.000 1.008 1072 T CB 0.796 69.544 68.868 -0.200 0.000 1.170 1072 T HN 0.383 nan 8.240 nan 0.000 0.509 1073 Y N -0.736 119.354 120.300 -0.349 0.000 2.588 1073 Y HA 0.713 5.262 4.550 -0.001 0.000 0.343 1073 Y C -1.218 174.422 175.900 -0.433 0.000 1.065 1073 Y CA -1.621 56.264 58.100 -0.359 0.000 1.038 1073 Y CB 1.960 40.335 38.460 -0.142 0.000 1.297 1073 Y HN 0.655 nan 8.280 nan 0.000 0.467 1074 F N 0.939 120.983 119.950 0.156 0.000 2.482 1074 F HA 0.576 5.102 4.527 -0.001 0.000 0.331 1074 F C -0.366 175.495 175.800 0.102 0.000 1.115 1074 F CA -1.458 56.595 58.000 0.087 0.000 0.955 1074 F CB 1.244 40.269 39.000 0.043 0.000 1.136 1074 F HN 0.018 nan 8.300 nan 0.000 0.452 1075 V N 3.313 123.387 119.914 0.267 0.000 2.614 1075 V HA 0.125 4.244 4.120 -0.001 0.000 0.291 1075 V C 0.300 176.518 176.094 0.207 0.000 1.049 1075 V CA -0.835 61.580 62.300 0.191 0.000 1.038 1075 V CB 0.382 32.259 31.823 0.089 0.000 0.980 1075 V HN 0.611 nan 8.190 nan 0.000 0.481 1076 N N 3.022 121.854 118.700 0.219 0.000 2.458 1076 N HA 0.168 4.907 4.740 -0.001 0.000 0.270 1076 N C 0.446 176.085 175.510 0.215 0.000 1.102 1076 N CA -0.136 53.025 53.050 0.185 0.000 0.967 1076 N CB 1.165 39.746 38.487 0.157 0.000 1.078 1076 N HN 0.748 nan 8.380 nan 0.000 0.471 1077 T N 0.000 114.653 114.554 0.165 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 1077 T CA 0.000 62.219 62.100 0.198 0.000 1.349 1077 T CB 0.000 68.923 68.868 0.092 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658