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 1cjk_1_B DATA FIRST_RESID 877 DATA SEQUENCE LYHQSYDCVC VMFASIPDFK EFYTESDVNK EGLECLRLLN EIIADFDDLL DATA SEQUENCE SKPKFSGVEK IKTIGSTYMA ATGLSAXXXX XXXXXXXRQY MHIGTMVEFA DATA SEQUENCE YALVGKLDAI NKHSFNDFKL RVGINHGPVI AGVIGAQKPQ YDIWGNTVNV DATA SEQUENCE ASRMDSTGVL DKIQVTEETS LILQTLGYTC TCRGIINVKG KGDLKTYFVN DATA SEQUENCE T 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 877 L HA 0.000 nan 4.340 nan 0.000 0.249 877 L C 0.000 176.913 176.870 0.072 0.000 1.165 877 L CA 0.000 54.895 54.840 0.091 0.000 0.813 877 L CB 0.000 42.146 42.059 0.145 0.000 0.961 878 Y N 0.426 120.711 120.300 -0.024 0.000 2.429 878 Y HA 0.654 5.205 4.550 0.000 0.000 0.342 878 Y C -0.379 175.571 175.900 0.083 0.000 1.004 878 Y CA -0.630 57.424 58.100 -0.077 0.000 1.075 878 Y CB 1.317 39.773 38.460 -0.008 0.000 1.214 878 Y HN 0.447 nan 8.280 nan 0.000 0.455 879 H N 2.693 121.415 119.070 -0.580 0.000 2.615 879 H HA 0.574 5.130 4.556 0.000 0.000 0.346 879 H C -0.998 173.953 175.328 -0.627 0.000 1.200 879 H CA -1.113 54.685 56.048 -0.415 0.000 1.264 879 H CB 2.031 31.646 29.762 -0.245 0.000 1.699 879 H HN 0.560 nan 8.280 nan 0.000 0.567 880 Q N 1.083 120.834 119.800 -0.082 0.000 2.353 880 Q HA 0.303 4.643 4.340 0.000 0.000 0.275 880 Q C -1.473 174.566 176.000 0.064 0.000 1.029 880 Q CA -0.818 54.945 55.803 -0.067 0.000 0.848 880 Q CB 2.084 30.828 28.738 0.010 0.000 1.390 880 Q HN 0.775 nan 8.270 nan 0.000 0.401 881 S N 1.514 117.206 115.700 -0.013 0.000 2.617 881 S HA 0.721 5.191 4.470 0.000 0.000 0.283 881 S C -0.952 173.626 174.600 -0.036 0.000 1.189 881 S CA -0.316 57.916 58.200 0.054 0.000 1.036 881 S CB 0.925 64.138 63.200 0.022 0.000 1.014 881 S HN 0.516 nan 8.310 nan 0.000 0.522 882 Y N -0.604 119.714 120.300 0.029 0.000 2.665 882 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 882 Y C 0.591 176.517 175.900 0.044 0.000 1.085 882 Y CA -0.909 57.211 58.100 0.034 0.000 1.096 882 Y CB 1.696 40.174 38.460 0.030 0.000 1.301 882 Y HN 0.645 nan 8.280 nan 0.000 0.493 883 D N -0.874 119.667 120.400 0.234 0.000 2.716 883 D HA 0.141 4.781 4.640 0.000 0.000 0.273 883 D C -0.510 175.913 176.300 0.206 0.000 1.024 883 D CA 0.962 55.065 54.000 0.172 0.000 0.944 883 D CB 0.578 41.456 40.800 0.130 0.000 1.186 883 D HN 0.277 nan 8.370 nan 0.000 0.485 884 C N 2.289 121.734 119.300 0.242 0.000 2.814 884 C HA 0.516 4.976 4.460 0.000 0.000 0.269 884 C C -0.248 174.902 174.990 0.267 0.000 1.090 884 C CA -0.616 58.589 59.018 0.311 0.000 1.492 884 C CB -0.193 27.791 27.740 0.406 0.000 1.825 884 C HN -0.110 nan 8.230 nan 0.000 0.442 885 V N 2.047 122.083 119.914 0.203 0.000 2.581 885 V HA 0.490 4.610 4.120 0.000 0.000 0.303 885 V C 0.050 176.243 176.094 0.164 0.000 1.041 885 V CA -0.579 61.773 62.300 0.087 0.000 0.907 885 V CB 1.842 33.627 31.823 -0.065 0.000 0.994 885 V HN 0.768 nan 8.190 nan 0.000 0.442 886 C N 5.765 125.150 119.300 0.142 0.000 2.258 886 C HA 0.676 5.136 4.460 0.000 0.000 0.321 886 C C 0.032 175.030 174.990 0.014 0.000 1.168 886 C CA -0.351 58.739 59.018 0.122 0.000 1.531 886 C CB -0.533 27.287 27.740 0.134 0.000 2.095 886 C HN 0.706 nan 8.230 nan 0.000 0.449 887 V N 7.483 127.398 119.914 0.001 0.000 2.686 887 V HA 0.492 4.612 4.120 0.000 0.000 0.295 887 V C 0.248 176.304 176.094 -0.063 0.000 1.057 887 V CA -0.220 62.032 62.300 -0.079 0.000 1.012 887 V CB 1.607 33.397 31.823 -0.056 0.000 1.006 887 V HN 0.890 nan 8.190 nan 0.000 0.477 888 M N 4.429 123.920 119.600 -0.181 0.000 2.271 888 M HA 0.528 5.008 4.480 0.000 0.000 0.285 888 M C -2.370 173.798 176.300 -0.220 0.000 1.059 888 M CA -0.367 54.880 55.300 -0.089 0.000 0.940 888 M CB 1.841 34.422 32.600 -0.032 0.000 1.636 888 M HN 0.540 nan 8.290 nan 0.000 0.460 889 F N 3.678 123.652 119.950 0.039 0.000 2.359 889 F HA 0.579 5.106 4.527 -0.000 0.000 0.369 889 F C 0.305 176.147 175.800 0.070 0.000 1.084 889 F CA -0.477 57.552 58.000 0.048 0.000 1.096 889 F CB 1.574 40.589 39.000 0.025 0.000 1.335 889 F HN 0.665 nan 8.300 nan 0.000 0.457 890 A N 2.797 125.748 122.820 0.219 0.000 2.316 890 A HA 0.673 4.993 4.320 0.000 0.000 0.311 890 A C -0.042 177.656 177.584 0.190 0.000 1.339 890 A CA -0.270 51.868 52.037 0.168 0.000 0.960 890 A CB 0.165 19.221 19.000 0.093 0.000 1.152 890 A HN 0.550 nan 8.150 nan 0.000 0.547 891 S N 1.261 117.056 115.700 0.159 0.000 2.690 891 S HA 0.697 5.167 4.470 0.000 0.000 0.291 891 S C -0.167 174.503 174.600 0.117 0.000 1.138 891 S CA -0.397 57.886 58.200 0.139 0.000 1.013 891 S CB 1.053 64.328 63.200 0.125 0.000 1.053 891 S HN 0.568 nan 8.310 nan 0.000 0.539 892 I N 2.163 122.794 120.570 0.102 0.000 2.668 892 I HA 0.258 4.428 4.170 0.000 0.000 0.276 892 I C -2.218 174.002 176.117 0.172 0.000 1.139 892 I CA -1.869 59.496 61.300 0.109 0.000 1.133 892 I CB 1.293 39.289 38.000 -0.006 0.000 1.327 892 I HN 0.371 nan 8.210 nan 0.000 0.520 893 P HA -0.175 nan 4.420 nan 0.000 0.215 893 P C 0.904 178.337 177.300 0.222 0.000 1.157 893 P CA 1.415 64.616 63.100 0.168 0.000 0.874 893 P CB 0.205 31.983 31.700 0.130 0.000 0.790 894 D N -2.040 118.525 120.400 0.276 0.000 2.378 894 D HA -0.118 4.522 4.640 0.000 0.000 0.222 894 D C 1.556 178.141 176.300 0.476 0.000 0.980 894 D CA 0.537 54.731 54.000 0.323 0.000 0.907 894 D CB -0.561 40.411 40.800 0.288 0.000 0.899 894 D HN 0.169 nan 8.370 nan 0.000 0.527 895 F N 1.923 122.068 119.950 0.324 0.000 2.146 895 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 895 F C 2.243 178.243 175.800 0.333 0.000 1.096 895 F CA 1.193 59.385 58.000 0.320 0.000 1.275 895 F CB 0.034 39.065 39.000 0.052 0.000 1.008 895 F HN -0.231 nan 8.300 nan 0.000 0.480 896 K N 0.327 120.878 120.400 0.251 0.000 2.113 896 K HA -0.283 4.037 4.320 0.000 0.000 0.208 896 K C 2.219 178.887 176.600 0.113 0.000 1.047 896 K CA 1.916 58.290 56.287 0.145 0.000 0.928 896 K CB -0.317 32.267 32.500 0.141 0.000 0.716 896 K HN 0.478 nan 8.250 nan 0.000 0.446 897 E N -0.441 119.841 120.200 0.136 0.000 2.072 897 E HA -0.195 4.155 4.350 0.000 0.000 0.190 897 E C 1.800 178.455 176.600 0.091 0.000 0.982 897 E CA 0.931 57.396 56.400 0.107 0.000 0.803 897 E CB -0.186 29.587 29.700 0.121 0.000 0.755 897 E HN 0.382 nan 8.360 nan 0.000 0.453 898 F N 0.679 120.610 119.950 -0.032 0.000 2.365 898 F HA -0.099 4.427 4.527 -0.000 0.000 0.300 898 F C 0.506 176.207 175.800 -0.165 0.000 1.090 898 F CA 0.464 58.420 58.000 -0.073 0.000 1.408 898 F CB -0.109 38.919 39.000 0.047 0.000 1.060 898 F HN 0.012 nan 8.300 nan 0.000 0.534 899 Y N 2.738 122.800 120.300 -0.396 0.000 2.480 899 Y HA 0.310 4.861 4.550 0.000 0.000 0.341 899 Y C 0.267 176.000 175.900 -0.277 0.000 1.031 899 Y CA -0.309 57.544 58.100 -0.411 0.000 1.295 899 Y CB -0.018 38.259 38.460 -0.304 0.000 1.162 899 Y HN 0.115 nan 8.280 nan 0.000 0.523 900 T N 2.002 116.072 114.554 -0.807 0.000 2.907 900 T HA 0.519 4.869 4.350 0.000 0.000 0.290 900 T C -1.056 173.225 174.700 -0.699 0.000 1.066 900 T CA -1.148 60.591 62.100 -0.601 0.000 1.012 900 T CB 1.995 70.622 68.868 -0.403 0.000 1.184 900 T HN 0.564 nan 8.240 nan 0.000 0.522 901 E N 0.820 120.775 120.200 -0.409 0.000 2.402 901 E HA 0.529 4.879 4.350 0.000 0.000 0.244 901 E C -0.823 175.669 176.600 -0.180 0.000 0.945 901 E CA -0.388 55.838 56.400 -0.291 0.000 0.774 901 E CB 0.821 30.407 29.700 -0.191 0.000 1.296 901 E HN 0.871 nan 8.360 nan 0.000 0.414 902 S N 1.776 117.379 115.700 -0.162 0.000 2.704 902 S HA 0.380 4.850 4.470 0.000 0.000 0.296 902 S C 0.294 174.846 174.600 -0.080 0.000 1.138 902 S CA -0.819 57.314 58.200 -0.111 0.000 0.875 902 S CB 1.365 64.495 63.200 -0.116 0.000 1.151 902 S HN 0.321 nan 8.310 nan 0.000 0.500 903 D N 0.329 120.693 120.400 -0.060 0.000 2.317 903 D HA 0.016 4.656 4.640 0.000 0.000 0.211 903 D C 1.618 177.894 176.300 -0.039 0.000 0.966 903 D CA 0.726 54.700 54.000 -0.043 0.000 0.876 903 D CB 0.116 40.896 40.800 -0.034 0.000 0.927 903 D HN 0.294 nan 8.370 nan 0.000 0.519 904 V N 2.106 121.991 119.914 -0.048 0.000 2.492 904 V HA -0.139 3.981 4.120 0.000 0.000 0.241 904 V C 1.663 177.733 176.094 -0.040 0.000 1.041 904 V CA 1.175 63.451 62.300 -0.040 0.000 1.057 904 V CB -0.361 31.437 31.823 -0.043 0.000 0.711 904 V HN 0.177 nan 8.190 nan 0.000 0.468 905 N N 0.494 119.156 118.700 -0.062 0.000 2.501 905 N HA -0.090 4.650 4.740 0.000 0.000 0.195 905 N C 0.318 175.802 175.510 -0.044 0.000 1.213 905 N CA 0.123 53.137 53.050 -0.060 0.000 0.864 905 N CB -0.787 37.634 38.487 -0.110 0.000 0.999 905 N HN 0.513 nan 8.380 nan 0.000 0.454 906 K N 0.263 120.642 120.400 -0.035 0.000 3.393 906 K HA -0.202 4.118 4.320 0.000 0.000 0.272 906 K C -0.774 175.813 176.600 -0.021 0.000 1.004 906 K CA 0.658 56.933 56.287 -0.019 0.000 0.764 906 K CB -1.513 30.988 32.500 0.001 0.000 1.373 906 K HN 0.243 nan 8.250 nan 0.000 0.458 907 E N -1.371 118.801 120.200 -0.045 0.000 2.476 907 E HA -0.225 4.125 4.350 0.000 0.000 0.251 907 E C 0.852 177.416 176.600 -0.060 0.000 1.130 907 E CA 1.895 58.266 56.400 -0.048 0.000 0.736 907 E CB -1.641 28.053 29.700 -0.010 0.000 1.298 907 E HN 0.943 nan 8.360 nan 0.000 0.400 908 G N -1.426 107.295 108.800 -0.133 0.000 2.159 908 G HA2 -0.378 3.582 3.960 0.000 0.000 0.256 908 G HA3 -0.378 3.582 3.960 0.000 0.000 0.256 908 G C 0.812 175.743 174.900 0.052 0.000 0.977 908 G CA 0.492 45.475 45.100 -0.195 0.000 0.652 908 G HN 0.445 nan 8.290 nan 0.000 0.531 909 L N 0.426 121.681 121.223 0.053 0.000 2.072 909 L HA 0.202 4.542 4.340 0.000 0.000 0.205 909 L C 2.578 179.514 176.870 0.110 0.000 1.079 909 L CA 2.607 57.505 54.840 0.097 0.000 0.752 909 L CB -0.223 41.874 42.059 0.063 0.000 0.906 909 L HN 0.205 nan 8.230 nan 0.000 0.436 910 E N -0.545 119.699 120.200 0.072 0.000 2.118 910 E HA -0.235 4.115 4.350 0.000 0.000 0.195 910 E C 2.339 179.043 176.600 0.174 0.000 0.992 910 E CA 1.596 58.053 56.400 0.096 0.000 0.804 910 E CB -0.862 28.872 29.700 0.057 0.000 0.741 910 E HN 0.594 nan 8.360 nan 0.000 0.458 911 C N 0.481 119.887 119.300 0.176 0.000 2.432 911 C HA -0.070 4.390 4.460 0.000 0.000 0.277 911 C C 2.799 178.085 174.990 0.494 0.000 1.249 911 C CA 0.308 59.540 59.018 0.356 0.000 1.725 911 C CB -1.153 26.711 27.740 0.207 0.000 2.028 911 C HN 0.365 nan 8.230 nan 0.000 0.477 912 L N 0.438 121.899 121.223 0.396 0.000 2.353 912 L HA -0.122 4.219 4.340 0.000 0.000 0.220 912 L C 2.811 179.796 176.870 0.191 0.000 1.133 912 L CA 1.014 56.040 54.840 0.310 0.000 0.798 912 L CB -0.632 41.568 42.059 0.235 0.000 0.922 912 L HN 0.394 nan 8.230 nan 0.000 0.445 913 R N 0.151 120.760 120.500 0.181 0.000 2.093 913 R HA -0.150 4.190 4.340 0.000 0.000 0.224 913 R C 2.267 178.629 176.300 0.104 0.000 1.101 913 R CA 1.008 57.178 56.100 0.117 0.000 0.979 913 R CB -0.071 30.293 30.300 0.107 0.000 0.877 913 R HN 0.207 nan 8.270 nan 0.000 0.441 914 L N 1.085 122.412 121.223 0.173 0.000 2.056 914 L HA -0.109 4.231 4.340 0.000 0.000 0.207 914 L C 2.008 178.871 176.870 -0.011 0.000 1.078 914 L CA 1.419 56.334 54.840 0.125 0.000 0.749 914 L CB -0.635 41.569 42.059 0.243 0.000 0.901 914 L HN 0.228 nan 8.230 nan 0.000 0.433 915 L N 0.121 121.341 121.223 -0.005 0.000 2.083 915 L HA -0.218 4.122 4.340 0.000 0.000 0.209 915 L C 2.261 178.996 176.870 -0.225 0.000 1.083 915 L CA 1.999 56.665 54.840 -0.291 0.000 0.752 915 L CB -1.163 40.679 42.059 -0.361 0.000 0.899 915 L HN 0.496 nan 8.230 nan 0.000 0.433 916 N N -0.507 118.135 118.700 -0.096 0.000 2.104 916 N HA -0.214 4.526 4.740 0.000 0.000 0.190 916 N C 1.746 177.194 175.510 -0.103 0.000 1.024 916 N CA 1.533 54.537 53.050 -0.077 0.000 0.853 916 N CB -0.064 38.413 38.487 -0.018 0.000 1.008 916 N HN 0.379 nan 8.380 nan 0.000 0.424 917 E N 0.342 120.485 120.200 -0.095 0.000 2.051 917 E HA -0.143 4.207 4.350 0.000 0.000 0.192 917 E C 2.195 178.678 176.600 -0.196 0.000 0.991 917 E CA 0.823 57.163 56.400 -0.100 0.000 0.799 917 E CB -0.348 29.317 29.700 -0.058 0.000 0.748 917 E HN 0.531 nan 8.360 nan 0.000 0.449 918 I N 1.145 121.523 120.570 -0.319 0.000 2.127 918 I HA -0.273 3.897 4.170 0.000 0.000 0.241 918 I C 2.269 177.911 176.117 -0.792 0.000 1.075 918 I CA 0.809 61.747 61.300 -0.603 0.000 1.334 918 I CB -0.277 37.298 38.000 -0.709 0.000 1.040 918 I HN 0.076 nan 8.210 nan 0.000 0.405 919 I N 1.046 121.322 120.570 -0.490 0.000 2.286 919 I HA -0.250 3.920 4.170 0.000 0.000 0.248 919 I C 2.841 178.913 176.117 -0.076 0.000 1.115 919 I CA 1.575 62.730 61.300 -0.243 0.000 1.392 919 I CB -1.789 36.153 38.000 -0.097 0.000 1.065 919 I HN 0.189 nan 8.210 nan 0.000 0.418 920 A N 0.950 123.712 122.820 -0.096 0.000 1.858 920 A HA -0.214 4.106 4.320 0.000 0.000 0.216 920 A C 1.974 179.570 177.584 0.019 0.000 1.190 920 A CA 1.990 54.017 52.037 -0.017 0.000 0.617 920 A CB -0.707 18.277 19.000 -0.027 0.000 0.827 920 A HN 0.334 nan 8.150 nan 0.000 0.443 921 D N -1.097 119.290 120.400 -0.021 0.000 2.264 921 D HA -0.066 4.574 4.640 0.000 0.000 0.208 921 D C 1.376 177.796 176.300 0.200 0.000 0.966 921 D CA 0.757 54.794 54.000 0.062 0.000 0.864 921 D CB -0.240 40.584 40.800 0.040 0.000 0.933 921 D HN 0.417 nan 8.370 nan 0.000 0.499 922 F N 1.029 120.899 119.950 -0.134 0.000 2.270 922 F HA 0.009 4.536 4.527 0.000 0.000 0.295 922 F C 2.028 177.776 175.800 -0.085 0.000 1.087 922 F CA 0.324 58.163 58.000 -0.269 0.000 1.365 922 F CB -0.504 38.198 39.000 -0.497 0.000 1.056 922 F HN -0.124 nan 8.300 nan 0.000 0.506 923 D N 0.278 120.834 120.400 0.259 0.000 2.123 923 D HA -0.139 4.501 4.640 0.000 0.000 0.200 923 D C 1.632 178.033 176.300 0.169 0.000 0.976 923 D CA 1.518 55.667 54.000 0.249 0.000 0.831 923 D CB -0.524 40.393 40.800 0.195 0.000 0.974 923 D HN 0.369 nan 8.370 nan 0.000 0.469 924 D N 0.091 120.566 120.400 0.125 0.000 2.371 924 D HA -0.100 4.540 4.640 0.000 0.000 0.221 924 D C 1.902 178.274 176.300 0.120 0.000 0.986 924 D CA 0.214 54.277 54.000 0.104 0.000 0.899 924 D CB -0.542 40.304 40.800 0.076 0.000 0.902 924 D HN 0.209 nan 8.370 nan 0.000 0.530 925 L N -0.247 121.050 121.223 0.123 0.000 2.217 925 L HA 0.043 4.383 4.340 0.000 0.000 0.211 925 L C 2.024 179.061 176.870 0.280 0.000 1.107 925 L CA 0.421 55.343 54.840 0.137 0.000 0.783 925 L CB -0.104 41.905 42.059 -0.083 0.000 0.919 925 L HN 0.138 nan 8.230 nan 0.000 0.442 926 L N -1.339 120.034 121.223 0.249 0.000 2.450 926 L HA -0.144 4.196 4.340 0.000 0.000 0.224 926 L C 2.337 179.327 176.870 0.201 0.000 1.149 926 L CA 0.474 55.453 54.840 0.231 0.000 0.816 926 L CB -0.388 41.759 42.059 0.147 0.000 0.932 926 L HN 0.135 nan 8.230 nan 0.000 0.449 927 S N -1.363 114.442 115.700 0.176 0.000 2.470 927 S HA 0.024 4.494 4.470 0.000 0.000 0.225 927 S C 0.756 175.434 174.600 0.131 0.000 1.006 927 S CA 0.323 58.599 58.200 0.126 0.000 0.934 927 S CB 0.032 63.288 63.200 0.094 0.000 0.778 927 S HN 0.207 nan 8.310 nan 0.000 0.517 928 K N 2.335 122.852 120.400 0.196 0.000 2.472 928 K HA 0.072 4.392 4.320 0.000 0.000 0.280 928 K C -2.029 174.605 176.600 0.057 0.000 1.028 928 K CA -1.426 54.940 56.287 0.131 0.000 1.045 928 K CB -0.083 32.536 32.500 0.199 0.000 0.902 928 K HN 0.019 nan 8.250 nan 0.000 0.478 929 P HA -0.245 nan 4.420 nan 0.000 0.217 929 P C 1.004 178.249 177.300 -0.092 0.000 1.148 929 P CA 1.615 64.695 63.100 -0.034 0.000 0.834 929 P CB 0.176 31.852 31.700 -0.039 0.000 0.783 930 K N -1.485 118.769 120.400 -0.243 0.000 2.283 930 K HA -0.062 4.258 4.320 0.000 0.000 0.202 930 K C 0.517 176.924 176.600 -0.321 0.000 1.048 930 K CA 1.252 57.319 56.287 -0.366 0.000 0.948 930 K CB -0.660 31.484 32.500 -0.593 0.000 0.742 930 K HN 0.088 nan 8.250 nan 0.000 0.458 931 F N 1.814 121.802 119.950 0.063 0.000 2.819 931 F HA 0.326 4.852 4.527 -0.000 0.000 0.294 931 F C 1.155 176.960 175.800 0.009 0.000 1.166 931 F CA -0.832 57.205 58.000 0.062 0.000 1.374 931 F CB 0.441 39.536 39.000 0.158 0.000 0.956 931 F HN -0.065 nan 8.300 nan 0.000 0.509 932 S N 0.233 116.005 115.700 0.119 0.000 2.419 932 S HA -0.135 4.335 4.470 0.000 0.000 0.233 932 S C 2.310 176.932 174.600 0.037 0.000 1.016 932 S CA 1.378 59.616 58.200 0.063 0.000 0.974 932 S CB -0.329 62.888 63.200 0.028 0.000 0.786 932 S HN 0.578 nan 8.310 nan 0.000 0.492 933 G N 0.708 109.532 108.800 0.040 0.000 3.088 933 G HA2 0.293 4.253 3.960 0.000 0.000 0.217 933 G HA3 0.293 4.253 3.960 0.000 0.000 0.217 933 G C 0.192 175.064 174.900 -0.047 0.000 1.159 933 G CA -0.204 44.896 45.100 -0.000 0.000 0.760 933 G HN 0.303 nan 8.290 nan 0.000 0.550 934 V N 1.318 121.190 119.914 -0.069 0.000 2.530 934 V HA 0.290 4.410 4.120 0.000 0.000 0.282 934 V C -0.368 175.609 176.094 -0.196 0.000 1.048 934 V CA -0.427 61.739 62.300 -0.222 0.000 0.997 934 V CB 1.561 33.090 31.823 -0.490 0.000 0.987 934 V HN 0.140 nan 8.190 nan 0.000 0.477 935 E N 3.860 123.933 120.200 -0.211 0.000 2.207 935 E HA 0.213 4.563 4.350 0.000 0.000 0.250 935 E C -0.367 176.127 176.600 -0.177 0.000 0.890 935 E CA -0.604 55.699 56.400 -0.162 0.000 0.749 935 E CB 1.746 31.365 29.700 -0.135 0.000 1.193 935 E HN 0.595 nan 8.360 nan 0.000 0.423 936 K N 4.572 124.882 120.400 -0.150 0.000 2.412 936 K HA 0.054 4.374 4.320 0.000 0.000 0.284 936 K C 0.752 177.239 176.600 -0.188 0.000 1.046 936 K CA -0.206 55.974 56.287 -0.179 0.000 0.999 936 K CB 0.457 32.885 32.500 -0.120 0.000 0.941 936 K HN 0.341 nan 8.250 nan 0.000 0.474 937 I N 3.528 123.953 120.570 -0.242 0.000 2.494 937 I HA -0.057 4.113 4.170 0.000 0.000 0.250 937 I C 0.719 176.712 176.117 -0.206 0.000 1.112 937 I CA 1.141 62.325 61.300 -0.195 0.000 1.438 937 I CB -1.031 36.818 38.000 -0.251 0.000 1.111 937 I HN 0.826 nan 8.210 nan 0.000 0.431 938 K N 0.459 120.683 120.400 -0.293 0.000 3.727 938 K HA 0.170 4.490 4.320 0.000 0.000 0.423 938 K C -1.178 175.222 176.600 -0.333 0.000 1.036 938 K CA -0.702 55.432 56.287 -0.255 0.000 0.806 938 K CB 0.618 33.017 32.500 -0.169 0.000 1.515 938 K HN -0.070 nan 8.250 nan 0.000 0.545 939 T N -0.339 114.085 114.554 -0.216 0.000 2.879 939 T HA 0.602 4.952 4.350 0.000 0.000 0.290 939 T C -0.306 174.351 174.700 -0.071 0.000 0.993 939 T CA -0.759 61.244 62.100 -0.162 0.000 0.975 939 T CB 0.576 69.367 68.868 -0.128 0.000 0.981 939 T HN 0.484 nan 8.240 nan 0.000 0.439 940 I N 3.644 124.204 120.570 -0.016 0.000 2.330 940 I HA 0.523 4.693 4.170 0.000 0.000 0.286 940 I C 1.417 177.541 176.117 0.012 0.000 1.025 940 I CA -0.164 61.144 61.300 0.012 0.000 1.197 940 I CB 0.412 38.450 38.000 0.062 0.000 1.358 940 I HN 1.140 nan 8.210 nan 0.000 0.467 941 G N 5.618 114.412 108.800 -0.010 0.000 2.675 941 G HA2 -0.374 3.586 3.960 0.000 0.000 0.312 941 G HA3 -0.374 3.586 3.960 0.000 0.000 0.312 941 G C 0.609 175.480 174.900 -0.048 0.000 1.186 941 G CA 0.655 45.745 45.100 -0.016 0.000 0.965 941 G HN 0.805 nan 8.290 nan 0.000 0.548 942 S N -0.721 114.956 115.700 -0.038 0.000 2.754 942 S HA 0.551 5.021 4.470 0.000 0.000 0.247 942 S C 0.162 174.757 174.600 -0.008 0.000 1.031 942 S CA 0.960 59.088 58.200 -0.120 0.000 1.014 942 S CB 0.793 63.847 63.200 -0.244 0.000 0.918 942 S HN 0.907 nan 8.310 nan 0.000 0.519 943 T N 2.734 117.322 114.554 0.058 0.000 2.743 943 T HA 0.348 4.698 4.350 0.000 0.000 0.292 943 T C -1.241 173.558 174.700 0.166 0.000 0.972 943 T CA -0.220 61.965 62.100 0.141 0.000 0.967 943 T CB 0.319 69.290 68.868 0.170 0.000 0.926 943 T HN 0.405 nan 8.240 nan 0.000 0.459 944 Y N 4.544 124.895 120.300 0.085 0.000 2.365 944 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 944 Y C 0.077 175.961 175.900 -0.028 0.000 1.016 944 Y CA -0.614 57.524 58.100 0.063 0.000 1.196 944 Y CB 0.609 39.165 38.460 0.160 0.000 1.167 944 Y HN 0.528 nan 8.280 nan 0.000 0.509 945 M N 6.377 125.828 119.600 -0.249 0.000 2.243 945 M HA 0.781 5.261 4.480 0.000 0.000 0.324 945 M C -1.708 174.352 176.300 -0.399 0.000 1.031 945 M CA -0.347 54.697 55.300 -0.428 0.000 0.949 945 M CB 1.085 33.330 32.600 -0.591 0.000 1.615 945 M HN 0.755 nan 8.290 nan 0.000 0.430 946 A N 3.490 126.121 122.820 -0.316 0.000 2.588 946 A HA 1.038 5.358 4.320 0.000 0.000 0.290 946 A C -1.912 175.514 177.584 -0.263 0.000 1.136 946 A CA -0.318 51.564 52.037 -0.259 0.000 0.681 946 A CB 1.598 20.497 19.000 -0.168 0.000 1.282 946 A HN 1.179 nan 8.150 nan 0.000 0.421 947 A N -0.520 122.156 122.820 -0.240 0.000 2.609 947 A HA 0.947 5.267 4.320 0.000 0.000 0.291 947 A C -0.392 177.091 177.584 -0.169 0.000 1.096 947 A CA 0.159 52.081 52.037 -0.190 0.000 0.684 947 A CB 1.121 20.009 19.000 -0.186 0.000 1.282 947 A HN 2.278 nan 8.150 nan 0.000 0.412 948 T N -2.449 112.043 114.554 -0.104 0.000 2.906 948 T HA 0.720 5.070 4.350 0.000 0.000 0.295 948 T C 0.732 175.353 174.700 -0.131 0.000 1.075 948 T CA 0.131 62.184 62.100 -0.078 0.000 1.005 948 T CB 1.452 70.336 68.868 0.026 0.000 1.136 948 T HN 2.628 nan 8.240 nan 0.000 0.498 949 G N 0.441 109.098 108.800 -0.238 0.000 2.195 949 G HA2 -0.217 3.743 3.960 0.000 0.000 0.224 949 G HA3 -0.217 3.743 3.960 0.000 0.000 0.224 949 G C 0.700 175.462 174.900 -0.231 0.000 0.990 949 G CA 0.130 44.974 45.100 -0.428 0.000 0.639 949 G HN 0.796 nan 8.290 nan 0.000 0.514 950 L N 0.939 122.028 121.223 -0.224 0.000 2.376 950 L HA 0.138 4.478 4.340 0.000 0.000 0.219 950 L C 2.547 179.428 176.870 0.017 0.000 1.133 950 L CA 1.437 56.132 54.840 -0.242 0.000 0.816 950 L CB -0.031 41.882 42.059 -0.242 0.000 0.933 950 L HN 0.250 nan 8.230 nan 0.000 0.449 951 S N -0.552 115.140 115.700 -0.012 0.000 2.593 951 S HA 0.257 4.727 4.470 0.000 0.000 0.217 951 S C 0.850 175.477 174.600 0.045 0.000 0.966 951 S CA 0.185 58.397 58.200 0.020 0.000 0.914 951 S CB -0.007 63.184 63.200 -0.015 0.000 0.776 951 S HN 0.377 nan 8.310 nan 0.000 0.523 965 Q N -0.364 119.301 119.800 -0.224 0.000 2.179 965 Q HA 0.156 4.496 4.340 0.000 0.000 0.244 965 Q C 0.497 176.486 176.000 -0.018 0.000 0.808 965 Q CA 0.043 55.777 55.803 -0.114 0.000 0.955 965 Q CB 0.399 29.067 28.738 -0.116 0.000 1.141 965 Q HN 0.251 nan 8.270 nan 0.000 0.485 966 Y N 2.668 122.949 120.300 -0.033 0.000 2.569 966 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 966 Y C 2.463 178.230 175.900 -0.222 0.000 1.144 966 Y CA 1.094 59.089 58.100 -0.175 0.000 1.321 966 Y CB -0.729 37.632 38.460 -0.166 0.000 0.982 966 Y HN 0.359 nan 8.280 nan 0.000 0.558 967 M N 0.060 119.695 119.600 0.057 0.000 2.255 967 M HA -0.257 4.223 4.480 0.000 0.000 0.259 967 M C 2.089 178.411 176.300 0.037 0.000 1.071 967 M CA 2.274 57.600 55.300 0.045 0.000 1.074 967 M CB -0.979 31.654 32.600 0.055 0.000 1.384 967 M HN 0.458 nan 8.290 nan 0.000 0.415 968 H N 0.557 119.662 119.070 0.058 0.000 2.457 968 H HA -0.029 4.527 4.556 0.000 0.000 0.294 968 H C 1.796 177.134 175.328 0.016 0.000 1.064 968 H CA 1.592 57.661 56.048 0.037 0.000 1.330 968 H CB -0.732 29.049 29.762 0.031 0.000 1.395 968 H HN 0.555 nan 8.280 nan 0.000 0.541 969 I N 1.285 121.604 120.570 -0.419 0.000 2.286 969 I HA -0.102 4.068 4.170 0.000 0.000 0.245 969 I C 2.966 179.001 176.117 -0.137 0.000 1.104 969 I CA 1.082 62.205 61.300 -0.296 0.000 1.397 969 I CB -0.508 37.219 38.000 -0.454 0.000 1.072 969 I HN 0.354 nan 8.210 nan 0.000 0.417 970 G N 0.142 108.901 108.800 -0.069 0.000 2.432 970 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 970 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 970 G C 1.651 176.585 174.900 0.056 0.000 1.135 970 G CA 1.217 46.344 45.100 0.045 0.000 0.767 970 G HN 0.254 nan 8.290 nan 0.000 0.550 971 T N 0.834 115.432 114.554 0.074 0.000 2.821 971 T HA -0.123 4.227 4.350 0.000 0.000 0.267 971 T C 2.297 177.081 174.700 0.140 0.000 1.046 971 T CA 1.441 63.624 62.100 0.139 0.000 1.139 971 T CB -0.171 68.790 68.868 0.154 0.000 0.871 971 T HN 0.214 nan 8.240 nan 0.000 0.454 972 M N 0.990 120.622 119.600 0.053 0.000 2.213 972 M HA -0.027 4.453 4.480 0.000 0.000 0.263 972 M C 2.006 178.308 176.300 0.004 0.000 1.062 972 M CA 1.192 56.504 55.300 0.021 0.000 1.105 972 M CB -0.534 32.056 32.600 -0.016 0.000 1.385 972 M HN 0.048 nan 8.290 nan 0.000 0.417 973 V N -0.024 119.833 119.914 -0.095 0.000 2.307 973 V HA -0.203 3.917 4.120 0.000 0.000 0.245 973 V C 2.362 178.299 176.094 -0.261 0.000 1.045 973 V CA 1.648 63.797 62.300 -0.251 0.000 1.024 973 V CB -0.755 30.771 31.823 -0.495 0.000 0.651 973 V HN 0.391 nan 8.190 nan 0.000 0.449 974 E N -0.495 119.654 120.200 -0.085 0.000 2.160 974 E HA -0.230 4.120 4.350 0.000 0.000 0.195 974 E C 1.931 178.652 176.600 0.201 0.000 0.991 974 E CA 1.284 57.721 56.400 0.062 0.000 0.810 974 E CB -0.329 29.510 29.700 0.233 0.000 0.742 974 E HN 0.652 nan 8.360 nan 0.000 0.466 975 F N 0.915 120.846 119.950 -0.031 0.000 2.325 975 F HA -0.025 4.502 4.527 0.000 0.000 0.299 975 F C 2.132 177.747 175.800 -0.308 0.000 1.090 975 F CA 0.998 58.773 58.000 -0.375 0.000 1.392 975 F CB -0.051 38.675 39.000 -0.457 0.000 1.053 975 F HN -0.029 nan 8.300 nan 0.000 0.521 976 A N -0.473 122.281 122.820 -0.111 0.000 1.898 976 A HA -0.176 4.144 4.320 0.000 0.000 0.216 976 A C 1.972 179.526 177.584 -0.049 0.000 1.181 976 A CA 1.364 53.325 52.037 -0.127 0.000 0.620 976 A CB -1.349 17.634 19.000 -0.027 0.000 0.819 976 A HN 0.444 nan 8.150 nan 0.000 0.442 977 Y N 0.015 120.229 120.300 -0.143 0.000 2.224 977 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 977 Y C 2.948 178.744 175.900 -0.174 0.000 1.146 977 Y CA 0.267 58.301 58.100 -0.110 0.000 1.182 977 Y CB -1.177 37.272 38.460 -0.020 0.000 0.983 977 Y HN 0.356 nan 8.280 nan 0.000 0.524 978 A N 0.006 122.782 122.820 -0.073 0.000 1.898 978 A HA -0.139 4.181 4.320 0.000 0.000 0.216 978 A C 2.397 179.725 177.584 -0.427 0.000 1.181 978 A CA 1.411 53.319 52.037 -0.215 0.000 0.620 978 A CB -1.104 17.726 19.000 -0.283 0.000 0.819 978 A HN 0.426 nan 8.150 nan 0.000 0.442 979 L N -0.390 120.410 121.223 -0.705 0.000 2.079 979 L HA -0.180 4.160 4.340 0.000 0.000 0.210 979 L C 2.473 179.035 176.870 -0.513 0.000 1.081 979 L CA 1.125 55.386 54.840 -0.965 0.000 0.752 979 L CB -0.600 40.747 42.059 -1.187 0.000 0.896 979 L HN 0.248 nan 8.230 nan 0.000 0.433 980 V N 0.093 119.831 119.914 -0.293 0.000 2.407 980 V HA -0.185 3.935 4.120 0.000 0.000 0.248 980 V C 2.588 178.620 176.094 -0.103 0.000 1.055 980 V CA 1.900 64.115 62.300 -0.142 0.000 1.049 980 V CB -1.226 30.531 31.823 -0.111 0.000 0.662 980 V HN 0.574 nan 8.190 nan 0.000 0.455 981 G N -0.472 108.257 108.800 -0.118 0.000 2.422 981 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 981 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 981 G C 1.677 176.546 174.900 -0.053 0.000 1.140 981 G CA 0.386 45.439 45.100 -0.079 0.000 0.775 981 G HN 0.354 nan 8.290 nan 0.000 0.545 982 K N -0.266 120.100 120.400 -0.057 0.000 2.116 982 K HA 0.122 4.442 4.320 0.000 0.000 0.203 982 K C 2.275 178.950 176.600 0.125 0.000 1.052 982 K CA 0.298 56.612 56.287 0.046 0.000 0.952 982 K CB -0.391 32.168 32.500 0.099 0.000 0.729 982 K HN 0.333 nan 8.250 nan 0.000 0.446 983 L N 1.777 123.087 121.223 0.145 0.000 2.217 983 L HA -0.078 4.262 4.340 0.000 0.000 0.211 983 L C 1.354 178.258 176.870 0.057 0.000 1.107 983 L CA 1.700 56.624 54.840 0.140 0.000 0.783 983 L CB -0.304 41.861 42.059 0.177 0.000 0.919 983 L HN 0.012 nan 8.230 nan 0.000 0.442 984 D N -0.320 120.086 120.400 0.010 0.000 2.149 984 D HA -0.064 4.576 4.640 0.000 0.000 0.201 984 D C 2.202 178.462 176.300 -0.067 0.000 0.972 984 D CA 1.302 55.285 54.000 -0.028 0.000 0.835 984 D CB 0.071 40.840 40.800 -0.051 0.000 0.966 984 D HN 0.430 nan 8.370 nan 0.000 0.476 985 A N 0.995 123.776 122.820 -0.064 0.000 1.933 985 A HA -0.129 4.192 4.320 0.000 0.000 0.218 985 A C 2.166 179.680 177.584 -0.117 0.000 1.175 985 A CA 0.737 52.703 52.037 -0.118 0.000 0.628 985 A CB -0.460 18.508 19.000 -0.053 0.000 0.814 985 A HN 0.146 nan 8.150 nan 0.000 0.444 986 I N 0.601 121.156 120.570 -0.026 0.000 2.361 986 I HA -0.190 3.980 4.170 0.000 0.000 0.251 986 I C 1.732 177.853 176.117 0.006 0.000 1.133 986 I CA 1.255 62.562 61.300 0.011 0.000 1.413 986 I CB -1.413 36.585 38.000 -0.004 0.000 1.073 986 I HN 0.313 nan 8.210 nan 0.000 0.424 987 N N 1.128 119.820 118.700 -0.013 0.000 2.142 987 N HA -0.181 4.559 4.740 0.000 0.000 0.186 987 N C 1.828 177.243 175.510 -0.158 0.000 1.023 987 N CA 0.996 54.026 53.050 -0.033 0.000 0.852 987 N CB -0.339 38.134 38.487 -0.024 0.000 0.998 987 N HN 0.353 nan 8.380 nan 0.000 0.424 988 K N 0.121 120.375 120.400 -0.243 0.000 2.209 988 K HA -0.095 4.225 4.320 0.000 0.000 0.204 988 K C 1.003 177.311 176.600 -0.487 0.000 1.048 988 K CA 1.229 57.290 56.287 -0.377 0.000 0.940 988 K CB -0.017 32.229 32.500 -0.424 0.000 0.729 988 K HN 0.446 nan 8.250 nan 0.000 0.451 989 H N -1.673 117.238 119.070 -0.265 0.000 2.595 989 H HA 0.055 4.611 4.556 -0.000 0.000 0.265 989 H C 1.724 176.911 175.328 -0.234 0.000 0.953 989 H CA 0.724 56.611 56.048 -0.268 0.000 1.197 989 H CB 0.701 30.397 29.762 -0.110 0.000 1.438 989 H HN 0.241 nan 8.280 nan 0.000 0.531 990 S N -0.475 115.202 115.700 -0.039 0.000 2.523 990 S HA 0.026 4.496 4.470 0.000 0.000 0.217 990 S C 0.191 174.963 174.600 0.286 0.000 0.996 990 S CA -0.494 57.799 58.200 0.155 0.000 0.921 990 S CB -0.197 63.100 63.200 0.162 0.000 0.829 990 S HN 0.353 nan 8.310 nan 0.000 0.495 991 F N 1.011 120.989 119.950 0.046 0.000 3.058 991 F HA -0.154 4.373 4.527 0.000 0.000 0.295 991 F C 0.448 176.227 175.800 -0.034 0.000 0.875 991 F CA 0.281 58.288 58.000 0.012 0.000 1.150 991 F CB -2.348 36.670 39.000 0.029 0.000 1.175 991 F HN 0.331 nan 8.300 nan 0.000 0.599 992 N N 0.155 118.858 118.700 0.005 0.000 2.815 992 N HA 0.484 5.224 4.740 0.000 0.000 0.315 992 N C -0.777 174.619 175.510 -0.190 0.000 1.320 992 N CA -0.342 52.606 53.050 -0.169 0.000 0.846 992 N CB 1.628 39.907 38.487 -0.346 0.000 1.344 992 N HN 0.118 nan 8.380 nan 0.000 0.593 993 D N 0.165 120.354 120.400 -0.351 0.000 2.846 993 D HA 0.266 4.906 4.640 0.000 0.000 0.279 993 D C -1.427 174.737 176.300 -0.226 0.000 1.222 993 D CA -0.232 53.646 54.000 -0.204 0.000 0.769 993 D CB -0.459 40.257 40.800 -0.141 0.000 1.299 993 D HN 0.170 nan 8.370 nan 0.000 0.537 994 F N 1.368 121.304 119.950 -0.022 0.000 2.404 994 F HA 0.474 5.001 4.527 0.000 0.000 0.345 994 F C 0.976 176.777 175.800 0.002 0.000 1.110 994 F CA -0.245 57.752 58.000 -0.004 0.000 1.130 994 F CB 1.215 40.205 39.000 -0.016 0.000 1.129 994 F HN -0.209 nan 8.300 nan 0.000 0.500 995 K N 2.978 123.512 120.400 0.224 0.000 2.318 995 K HA 0.598 4.918 4.320 0.000 0.000 0.249 995 K C -1.543 175.126 176.600 0.116 0.000 0.942 995 K CA -1.167 55.193 56.287 0.121 0.000 0.808 995 K CB 2.707 35.244 32.500 0.062 0.000 1.189 995 K HN 0.364 nan 8.250 nan 0.000 0.428 996 L N 1.979 123.245 121.223 0.072 0.000 2.307 996 L HA 0.404 4.744 4.340 0.000 0.000 0.282 996 L C -0.544 176.359 176.870 0.054 0.000 1.051 996 L CA -0.108 54.771 54.840 0.064 0.000 0.804 996 L CB 1.077 43.152 42.059 0.027 0.000 1.197 996 L HN 0.539 nan 8.230 nan 0.000 0.431 997 R N 3.961 124.505 120.500 0.073 0.000 2.393 997 R HA 0.709 5.049 4.340 0.000 0.000 0.315 997 R C -1.804 174.554 176.300 0.096 0.000 0.952 997 R CA -0.573 55.573 56.100 0.077 0.000 0.842 997 R CB 1.319 31.669 30.300 0.084 0.000 1.163 997 R HN 0.542 nan 8.270 nan 0.000 0.450 998 V N 2.543 122.516 119.914 0.098 0.000 2.769 998 V HA 0.749 4.869 4.120 0.000 0.000 0.312 998 V C 0.288 176.463 176.094 0.135 0.000 1.058 998 V CA -0.758 61.609 62.300 0.112 0.000 0.952 998 V CB 2.000 33.873 31.823 0.083 0.000 1.019 998 V HN 0.931 nan 8.190 nan 0.000 0.445 999 G N 3.433 112.325 108.800 0.153 0.000 2.782 999 G HA2 0.703 4.663 3.960 0.000 0.000 0.280 999 G HA3 0.703 4.663 3.960 0.000 0.000 0.280 999 G C -1.196 173.797 174.900 0.154 0.000 1.526 999 G CA -0.302 44.891 45.100 0.154 0.000 1.083 999 G HN 0.536 nan 8.290 nan 0.000 0.552 1000 I N 2.258 122.891 120.570 0.104 0.000 2.530 1000 I HA 0.513 4.683 4.170 0.000 0.000 0.297 1000 I C -0.259 175.904 176.117 0.078 0.000 1.011 1000 I CA -0.930 60.416 61.300 0.077 0.000 1.107 1000 I CB 2.383 40.399 38.000 0.027 0.000 1.285 1000 I HN 0.476 nan 8.210 nan 0.000 0.436 1001 N N 4.228 122.979 118.700 0.086 0.000 2.825 1001 N HA 0.424 5.164 4.740 0.000 0.000 0.253 1001 N C -1.880 173.703 175.510 0.121 0.000 1.426 1001 N CA -0.479 52.619 53.050 0.080 0.000 0.851 1001 N CB 2.327 40.843 38.487 0.049 0.000 1.470 1001 N HN 0.763 nan 8.380 nan 0.000 0.517 1002 H N -0.556 118.514 119.070 -0.001 0.000 3.012 1002 H HA 0.739 5.295 4.556 0.000 0.000 0.367 1002 H C -0.873 174.469 175.328 0.024 0.000 1.211 1002 H CA -0.226 55.830 56.048 0.013 0.000 1.139 1002 H CB 1.796 31.557 29.762 -0.002 0.000 1.838 1002 H HN 0.869 nan 8.280 nan 0.000 0.550 1003 G N 1.064 109.881 108.800 0.028 0.000 2.327 1003 G HA2 0.208 4.168 3.960 0.000 0.000 0.291 1003 G HA3 0.208 4.168 3.960 0.000 0.000 0.291 1003 G C -3.421 171.526 174.900 0.077 0.000 1.290 1003 G CA -0.876 44.215 45.100 -0.014 0.000 0.857 1003 G HN 0.541 nan 8.290 nan 0.000 0.520 1004 P HA 0.493 nan 4.420 nan 0.000 0.280 1004 P C -0.051 177.299 177.300 0.084 0.000 1.244 1004 P CA -0.009 63.151 63.100 0.099 0.000 0.784 1004 P CB 1.598 33.347 31.700 0.082 0.000 0.913 1005 V N 1.447 121.428 119.914 0.112 0.000 3.165 1005 V HA 0.634 4.754 4.120 0.000 0.000 0.309 1005 V C -0.886 175.291 176.094 0.139 0.000 1.267 1005 V CA -1.065 61.287 62.300 0.086 0.000 1.067 1005 V CB 2.258 34.086 31.823 0.010 0.000 1.082 1005 V HN 0.230 nan 8.190 nan 0.000 0.451 1006 I N 1.315 121.959 120.570 0.123 0.000 2.530 1006 I HA 0.875 5.045 4.170 0.000 0.000 0.297 1006 I C 0.217 176.399 176.117 0.108 0.000 1.011 1006 I CA -0.525 60.864 61.300 0.148 0.000 1.107 1006 I CB 1.425 39.499 38.000 0.123 0.000 1.285 1006 I HN 1.148 nan 8.210 nan 0.000 0.436 1007 A N 3.446 126.333 122.820 0.112 0.000 2.371 1007 A HA 0.987 5.307 4.320 0.000 0.000 0.311 1007 A C -0.081 177.482 177.584 -0.035 0.000 1.068 1007 A CA -0.018 51.974 52.037 -0.074 0.000 0.744 1007 A CB 1.927 20.939 19.000 0.018 0.000 1.239 1007 A HN 1.073 nan 8.150 nan 0.000 0.435 1008 G N -0.547 108.111 108.800 -0.237 0.000 2.351 1008 G HA2 0.514 4.474 3.960 0.000 0.000 0.279 1008 G HA3 0.514 4.474 3.960 0.000 0.000 0.279 1008 G C -1.438 173.550 174.900 0.146 0.000 1.297 1008 G CA 0.108 45.252 45.100 0.074 0.000 0.886 1008 G HN 1.293 nan 8.290 nan 0.000 0.493 1009 V N 0.394 120.483 119.914 0.291 0.000 2.975 1009 V HA 0.875 4.995 4.120 0.000 0.000 0.318 1009 V C 0.209 176.450 176.094 0.246 0.000 1.077 1009 V CA -0.644 61.819 62.300 0.272 0.000 1.000 1009 V CB 1.727 33.691 31.823 0.235 0.000 1.066 1009 V HN 0.877 nan 8.190 nan 0.000 0.452 1010 I N -0.382 120.300 120.570 0.187 0.000 3.195 1010 I HA 0.754 4.924 4.170 0.000 0.000 0.313 1010 I C 0.505 176.665 176.117 0.071 0.000 1.237 1010 I CA 0.505 61.842 61.300 0.061 0.000 0.963 1010 I CB 2.110 40.013 38.000 -0.161 0.000 1.278 1010 I HN 0.950 nan 8.210 nan 0.000 0.460 1011 G N 2.664 111.481 108.800 0.028 0.000 2.525 1011 G HA2 -0.062 3.898 3.960 0.000 0.000 0.248 1011 G HA3 -0.062 3.898 3.960 0.000 0.000 0.248 1011 G C 0.159 175.082 174.900 0.039 0.000 1.238 1011 G CA 0.264 45.382 45.100 0.031 0.000 0.926 1011 G HN 1.614 nan 8.290 nan 0.000 0.574 1012 A N -2.398 120.445 122.820 0.038 0.000 2.167 1012 A HA 0.463 4.783 4.320 0.000 0.000 0.184 1012 A C 1.798 179.404 177.584 0.037 0.000 1.675 1012 A CA 1.524 53.582 52.037 0.035 0.000 1.215 1012 A CB -0.102 18.912 19.000 0.024 0.000 1.427 1012 A HN 0.845 nan 8.150 nan 0.000 0.457 1013 Q N 0.511 120.334 119.800 0.038 0.000 1.917 1013 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 1013 Q C -0.006 176.019 176.000 0.041 0.000 0.988 1013 Q CA 1.175 56.999 55.803 0.036 0.000 0.851 1013 Q CB -0.020 28.738 28.738 0.033 0.000 0.916 1013 Q HN 0.498 nan 8.270 nan 0.000 0.424 1014 K N 0.217 120.647 120.400 0.049 0.000 2.340 1014 K HA 0.384 4.704 4.320 0.000 0.000 0.244 1014 K C -2.495 174.148 176.600 0.071 0.000 0.973 1014 K CA -1.972 54.347 56.287 0.053 0.000 0.828 1014 K CB 1.788 34.316 32.500 0.046 0.000 1.226 1014 K HN 0.014 nan 8.250 nan 0.000 0.437 1015 P HA 0.138 nan 4.420 nan 0.000 0.225 1015 P C -1.354 176.010 177.300 0.107 0.000 1.813 1015 P CA -0.139 63.018 63.100 0.094 0.000 1.013 1015 P CB 0.151 31.898 31.700 0.079 0.000 1.961 1016 Q N 1.000 120.869 119.800 0.114 0.000 2.331 1016 Q HA 0.259 4.599 4.340 0.000 0.000 0.257 1016 Q C -0.762 175.325 176.000 0.145 0.000 0.957 1016 Q CA -0.777 55.092 55.803 0.110 0.000 0.923 1016 Q CB 0.974 29.755 28.738 0.071 0.000 1.212 1016 Q HN 0.308 nan 8.270 nan 0.000 0.443 1017 Y N 2.559 122.864 120.300 0.008 0.000 2.377 1017 Y HA 0.175 4.725 4.550 0.000 0.000 0.330 1017 Y C -0.412 175.418 175.900 -0.117 0.000 1.108 1017 Y CA 0.661 58.753 58.100 -0.013 0.000 1.308 1017 Y CB 0.624 39.068 38.460 -0.026 0.000 1.216 1017 Y HN 0.625 nan 8.280 nan 0.000 0.518 1018 D N 4.606 124.630 120.400 -0.626 0.000 2.615 1018 D HA 0.446 5.086 4.640 0.000 0.000 0.267 1018 D C -1.467 174.150 176.300 -1.138 0.000 1.236 1018 D CA -0.540 52.966 54.000 -0.823 0.000 0.839 1018 D CB 1.434 41.702 40.800 -0.888 0.000 1.380 1018 D HN 0.528 nan 8.370 nan 0.000 0.433 1019 I N -2.389 117.529 120.570 -1.087 0.000 2.646 1019 I HA 0.720 4.890 4.170 0.000 0.000 0.299 1019 I C -0.962 174.661 176.117 -0.823 0.000 1.036 1019 I CA -0.721 60.125 61.300 -0.758 0.000 1.074 1019 I CB 2.214 39.951 38.000 -0.438 0.000 1.258 1019 I HN 0.196 nan 8.210 nan 0.000 0.430 1020 W N 3.114 124.329 121.300 -0.142 0.000 2.962 1020 W HA 0.760 5.420 4.660 0.000 0.000 0.341 1020 W C 0.076 176.559 176.519 -0.060 0.000 1.155 1020 W CA -0.665 56.624 57.345 -0.094 0.000 1.165 1020 W CB 2.329 31.719 29.460 -0.116 0.000 1.435 1020 W HN 1.049 nan 8.180 nan 0.000 0.546 1021 G N 0.306 109.221 108.800 0.192 0.000 2.361 1021 G HA2 -0.168 3.792 3.960 0.000 0.000 0.305 1021 G HA3 -0.168 3.792 3.960 0.000 0.000 0.305 1021 G C -0.103 174.840 174.900 0.072 0.000 1.367 1021 G CA -0.424 44.740 45.100 0.107 0.000 0.951 1021 G HN 0.600 nan 8.290 nan 0.000 0.615 1022 N N -1.023 117.705 118.700 0.046 0.000 2.188 1022 N HA -0.136 4.604 4.740 0.000 0.000 0.184 1022 N C 2.142 177.665 175.510 0.021 0.000 1.018 1022 N CA 1.887 54.953 53.050 0.027 0.000 0.858 1022 N CB 0.047 38.542 38.487 0.013 0.000 0.989 1022 N HN 0.513 nan 8.380 nan 0.000 0.426 1023 T N 0.489 115.054 114.554 0.019 0.000 2.699 1023 T HA -0.115 4.235 4.350 0.000 0.000 0.268 1023 T C 1.950 176.679 174.700 0.049 0.000 1.036 1023 T CA 1.244 63.352 62.100 0.015 0.000 1.147 1023 T CB -0.198 68.676 68.868 0.010 0.000 0.862 1023 T HN 0.081 nan 8.240 nan 0.000 0.446 1024 V N 1.818 121.769 119.914 0.061 0.000 2.453 1024 V HA -0.152 3.968 4.120 0.000 0.000 0.247 1024 V C 2.098 178.258 176.094 0.110 0.000 1.048 1024 V CA 1.593 63.969 62.300 0.126 0.000 1.049 1024 V CB -0.796 31.070 31.823 0.072 0.000 0.672 1024 V HN 0.536 nan 8.190 nan 0.000 0.457 1025 N N 0.213 118.937 118.700 0.039 0.000 2.084 1025 N HA -0.144 4.596 4.740 0.000 0.000 0.190 1025 N C 1.735 177.222 175.510 -0.039 0.000 1.030 1025 N CA 1.375 54.416 53.050 -0.015 0.000 0.849 1025 N CB -0.233 38.253 38.487 -0.002 0.000 1.012 1025 N HN 0.289 nan 8.380 nan 0.000 0.423 1026 V N 1.279 121.189 119.914 -0.008 0.000 2.427 1026 V HA -0.173 3.947 4.120 0.000 0.000 0.248 1026 V C 2.359 178.456 176.094 0.004 0.000 1.051 1026 V CA 1.744 64.037 62.300 -0.011 0.000 1.048 1026 V CB -0.907 30.911 31.823 -0.008 0.000 0.666 1026 V HN 0.344 nan 8.190 nan 0.000 0.456 1027 A N -0.479 122.379 122.820 0.063 0.000 1.908 1027 A HA -0.280 4.040 4.320 0.000 0.000 0.218 1027 A C 2.571 180.211 177.584 0.095 0.000 1.181 1027 A CA 2.424 54.556 52.037 0.158 0.000 0.627 1027 A CB -0.872 18.318 19.000 0.317 0.000 0.818 1027 A HN 0.487 nan 8.150 nan 0.000 0.445 1028 S N -1.004 114.573 115.700 -0.206 0.000 2.382 1028 S HA -0.169 4.301 4.470 0.000 0.000 0.228 1028 S C 2.192 176.622 174.600 -0.282 0.000 1.027 1028 S CA 1.200 59.000 58.200 -0.666 0.000 0.991 1028 S CB -0.355 62.297 63.200 -0.912 0.000 0.823 1028 S HN 0.534 nan 8.310 nan 0.000 0.469 1029 R N 0.569 120.976 120.500 -0.155 0.000 2.115 1029 R HA 0.098 4.438 4.340 0.000 0.000 0.230 1029 R C 2.044 178.322 176.300 -0.038 0.000 1.111 1029 R CA 0.830 56.879 56.100 -0.085 0.000 0.976 1029 R CB -0.707 29.557 30.300 -0.059 0.000 0.870 1029 R HN 0.464 nan 8.270 nan 0.000 0.445 1030 M N 0.546 120.139 119.600 -0.011 0.000 2.549 1030 M HA -0.119 4.361 4.480 0.000 0.000 0.260 1030 M C 1.234 177.572 176.300 0.063 0.000 1.076 1030 M CA 1.228 56.547 55.300 0.032 0.000 1.090 1030 M CB -0.676 31.959 32.600 0.058 0.000 1.418 1030 M HN 0.066 nan 8.290 nan 0.000 0.486 1031 D N -0.433 119.992 120.400 0.041 0.000 2.490 1031 D HA -0.041 4.599 4.640 0.000 0.000 0.244 1031 D C 1.793 178.115 176.300 0.037 0.000 0.979 1031 D CA 1.234 55.274 54.000 0.067 0.000 0.924 1031 D CB 0.108 40.965 40.800 0.095 0.000 1.075 1031 D HN 0.227 nan 8.370 nan 0.000 0.488 1032 S N -0.969 114.722 115.700 -0.015 0.000 2.469 1032 S HA -0.121 4.349 4.470 0.000 0.000 0.238 1032 S C 1.674 176.282 174.600 0.013 0.000 0.998 1032 S CA 1.442 59.635 58.200 -0.012 0.000 0.957 1032 S CB -0.872 62.298 63.200 -0.051 0.000 0.764 1032 S HN 0.403 nan 8.310 nan 0.000 0.514 1033 T N -2.254 112.314 114.554 0.024 0.000 3.182 1033 T HA 0.531 4.881 4.350 0.000 0.000 0.277 1033 T C 0.745 175.493 174.700 0.080 0.000 1.013 1033 T CA -0.042 62.080 62.100 0.036 0.000 0.900 1033 T CB 0.236 69.112 68.868 0.013 0.000 1.098 1033 T HN 0.366 nan 8.240 nan 0.000 0.543 1034 G N 0.848 109.710 108.800 0.103 0.000 2.563 1034 G HA2 0.575 4.535 3.960 0.000 0.000 0.283 1034 G HA3 0.575 4.535 3.960 0.000 0.000 0.283 1034 G C -0.919 174.071 174.900 0.149 0.000 1.309 1034 G CA -0.536 44.669 45.100 0.174 0.000 1.022 1034 G HN 0.357 nan 8.290 nan 0.000 0.501 1035 V N 0.100 120.097 119.914 0.139 0.000 2.715 1035 V HA 0.342 4.462 4.120 0.000 0.000 0.310 1035 V C 0.413 176.493 176.094 -0.024 0.000 1.054 1035 V CA -0.732 61.581 62.300 0.023 0.000 0.928 1035 V CB 1.745 33.513 31.823 -0.091 0.000 1.007 1035 V HN 0.586 nan 8.190 nan 0.000 0.437 1036 L N 3.166 124.379 121.223 -0.016 0.000 2.514 1036 L HA 0.115 4.455 4.340 0.000 0.000 0.280 1036 L C 1.144 177.982 176.870 -0.052 0.000 1.223 1036 L CA 0.564 55.398 54.840 -0.010 0.000 0.864 1036 L CB -0.161 41.901 42.059 0.005 0.000 1.118 1036 L HN 0.788 nan 8.230 nan 0.000 0.494 1037 D N 0.192 120.572 120.400 -0.032 0.000 3.059 1037 D HA -0.150 4.490 4.640 0.000 0.000 0.220 1037 D C -0.149 176.103 176.300 -0.080 0.000 1.169 1037 D CA 1.297 55.265 54.000 -0.054 0.000 0.902 1037 D CB -0.174 40.585 40.800 -0.068 0.000 1.116 1037 D HN 0.404 nan 8.370 nan 0.000 0.417 1038 K N 0.002 120.351 120.400 -0.084 0.000 2.340 1038 K HA 0.609 4.929 4.320 0.000 0.000 0.244 1038 K C 0.314 176.939 176.600 0.041 0.000 0.973 1038 K CA -0.685 55.534 56.287 -0.113 0.000 0.828 1038 K CB 1.740 33.986 32.500 -0.423 0.000 1.226 1038 K HN 0.005 nan 8.250 nan 0.000 0.437 1039 I N 2.100 122.744 120.570 0.122 0.000 2.371 1039 I HA 0.160 4.330 4.170 0.000 0.000 0.282 1039 I C 0.106 176.388 176.117 0.275 0.000 1.031 1039 I CA -0.598 60.800 61.300 0.164 0.000 1.180 1039 I CB 1.411 39.478 38.000 0.111 0.000 1.336 1039 I HN 0.364 nan 8.210 nan 0.000 0.467 1040 Q N 6.663 126.635 119.800 0.285 0.000 2.279 1040 Q HA 0.517 4.857 4.340 0.000 0.000 0.256 1040 Q C -0.946 175.129 176.000 0.126 0.000 0.937 1040 Q CA -0.534 55.423 55.803 0.257 0.000 0.933 1040 Q CB 1.493 30.367 28.738 0.228 0.000 1.189 1040 Q HN 0.606 nan 8.270 nan 0.000 0.417 1041 V N 0.737 120.706 119.914 0.092 0.000 2.914 1041 V HA 0.687 4.807 4.120 0.000 0.000 0.314 1041 V C 0.082 176.221 176.094 0.076 0.000 1.084 1041 V CA -0.567 61.774 62.300 0.069 0.000 0.963 1041 V CB 1.393 33.243 31.823 0.044 0.000 1.025 1041 V HN 0.912 nan 8.190 nan 0.000 0.432 1042 T N -0.727 113.862 114.554 0.059 0.000 2.698 1042 T HA 0.271 4.621 4.350 0.000 0.000 0.295 1042 T C 0.931 175.688 174.700 0.096 0.000 1.007 1042 T CA 0.795 62.933 62.100 0.063 0.000 0.980 1042 T CB 0.963 69.840 68.868 0.016 0.000 1.036 1042 T HN 0.996 nan 8.240 nan 0.000 0.526 1043 E N 0.631 120.898 120.200 0.113 0.000 2.017 1043 E HA -0.212 4.138 4.350 0.000 0.000 0.193 1043 E C 2.234 178.806 176.600 -0.046 0.000 0.997 1043 E CA 1.394 57.845 56.400 0.084 0.000 0.804 1043 E CB -0.117 29.668 29.700 0.142 0.000 0.757 1043 E HN 0.806 nan 8.360 nan 0.000 0.448 1044 E N -0.051 120.136 120.200 -0.021 0.000 2.130 1044 E HA -0.210 4.140 4.350 0.000 0.000 0.196 1044 E C 2.052 178.681 176.600 0.049 0.000 0.998 1044 E CA 1.734 58.126 56.400 -0.014 0.000 0.806 1044 E CB -0.731 28.940 29.700 -0.049 0.000 0.738 1044 E HN 0.218 nan 8.360 nan 0.000 0.459 1045 T N 1.323 115.923 114.554 0.077 0.000 2.821 1045 T HA -0.150 4.200 4.350 0.000 0.000 0.267 1045 T C 2.023 176.672 174.700 -0.084 0.000 1.046 1045 T CA 1.639 63.796 62.100 0.095 0.000 1.139 1045 T CB -0.306 68.636 68.868 0.124 0.000 0.871 1045 T HN 0.377 nan 8.240 nan 0.000 0.454 1046 S N 1.183 116.800 115.700 -0.139 0.000 2.370 1046 S HA -0.090 4.380 4.470 0.000 0.000 0.226 1046 S C 2.043 176.501 174.600 -0.237 0.000 1.033 1046 S CA 1.034 59.076 58.200 -0.263 0.000 1.011 1046 S CB -0.571 62.264 63.200 -0.609 0.000 0.852 1046 S HN 0.473 nan 8.310 nan 0.000 0.457 1047 L N 0.871 121.970 121.223 -0.207 0.000 2.017 1047 L HA -0.072 4.268 4.340 0.000 0.000 0.208 1047 L C 2.584 179.368 176.870 -0.144 0.000 1.073 1047 L CA 0.971 55.718 54.840 -0.156 0.000 0.745 1047 L CB -0.592 41.396 42.059 -0.118 0.000 0.894 1047 L HN 0.326 nan 8.230 nan 0.000 0.432 1048 I N 0.016 120.459 120.570 -0.212 0.000 2.163 1048 I HA -0.293 3.877 4.170 0.000 0.000 0.243 1048 I C 2.523 178.544 176.117 -0.160 0.000 1.085 1048 I CA 1.767 62.877 61.300 -0.315 0.000 1.347 1048 I CB -1.023 36.611 38.000 -0.611 0.000 1.044 1048 I HN 0.268 nan 8.210 nan 0.000 0.408 1049 L N -0.088 121.061 121.223 -0.124 0.000 2.131 1049 L HA -0.210 4.130 4.340 0.000 0.000 0.210 1049 L C 2.634 179.575 176.870 0.118 0.000 1.092 1049 L CA 1.090 55.934 54.840 0.005 0.000 0.759 1049 L CB -0.443 41.554 42.059 -0.104 0.000 0.903 1049 L HN 0.349 nan 8.230 nan 0.000 0.435 1050 Q N -0.764 119.046 119.800 0.016 0.000 2.172 1050 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 1050 Q C 2.283 178.295 176.000 0.019 0.000 0.964 1050 Q CA 1.910 57.727 55.803 0.024 0.000 0.855 1050 Q CB -0.138 28.582 28.738 -0.028 0.000 0.918 1050 Q HN 0.635 nan 8.270 nan 0.000 0.444 1051 T N -0.924 113.635 114.554 0.009 0.000 2.867 1051 T HA -0.049 4.301 4.350 0.000 0.000 0.268 1051 T C 1.756 176.471 174.700 0.025 0.000 1.057 1051 T CA 0.655 62.767 62.100 0.021 0.000 1.136 1051 T CB -0.230 68.666 68.868 0.047 0.000 0.874 1051 T HN 0.151 nan 8.240 nan 0.000 0.466 1052 L N 0.630 121.876 121.223 0.038 0.000 2.552 1052 L HA 0.342 4.682 4.340 0.000 0.000 0.227 1052 L C 2.067 178.878 176.870 -0.099 0.000 1.146 1052 L CA 0.617 55.465 54.840 0.013 0.000 0.858 1052 L CB -0.444 41.667 42.059 0.088 0.000 0.969 1052 L HN 0.655 nan 8.230 nan 0.000 0.451 1053 G N -2.083 106.667 108.800 -0.084 0.000 2.168 1053 G HA2 -0.245 3.715 3.960 0.000 0.000 0.197 1053 G HA3 -0.245 3.715 3.960 0.000 0.000 0.197 1053 G C -0.091 174.691 174.900 -0.197 0.000 0.997 1053 G CA -0.674 44.332 45.100 -0.156 0.000 0.658 1053 G HN 0.136 nan 8.290 nan 0.000 0.513 1054 Y N 0.947 121.238 120.300 -0.016 0.000 2.392 1054 Y HA 0.672 5.222 4.550 -0.000 0.000 0.323 1054 Y C 1.109 177.010 175.900 0.002 0.000 1.291 1054 Y CA 0.215 58.312 58.100 -0.006 0.000 1.345 1054 Y CB 1.374 39.821 38.460 -0.022 0.000 1.320 1054 Y HN 0.058 nan 8.280 nan 0.000 0.518 1055 T N 0.979 115.673 114.554 0.233 0.000 2.863 1055 T HA 0.588 4.938 4.350 0.000 0.000 0.285 1055 T C -0.992 173.791 174.700 0.139 0.000 1.009 1055 T CA -0.631 61.553 62.100 0.140 0.000 0.989 1055 T CB 0.693 69.633 68.868 0.120 0.000 1.004 1055 T HN 0.605 nan 8.240 nan 0.000 0.455 1056 C N 1.534 120.901 119.300 0.112 0.000 2.913 1056 C HA 0.925 5.385 4.460 0.000 0.000 0.322 1056 C C -0.032 175.094 174.990 0.227 0.000 1.292 1056 C CA -0.676 58.434 59.018 0.153 0.000 1.649 1056 C CB 1.983 29.759 27.740 0.060 0.000 2.139 1056 C HN 0.936 nan 8.230 nan 0.000 0.475 1057 T N 0.375 115.121 114.554 0.320 0.000 2.991 1057 T HA 0.264 4.614 4.350 0.000 0.000 0.303 1057 T C -0.607 174.198 174.700 0.175 0.000 1.015 1057 T CA -0.254 62.005 62.100 0.266 0.000 1.007 1057 T CB 1.107 70.114 68.868 0.232 0.000 1.034 1057 T HN 0.877 nan 8.240 nan 0.000 0.446 1058 C N 4.202 123.491 119.300 -0.018 0.000 2.648 1058 C HA 0.237 4.697 4.460 0.000 0.000 0.415 1058 C C 2.054 176.831 174.990 -0.355 0.000 1.366 1058 C CA -0.161 58.549 59.018 -0.514 0.000 1.756 1058 C CB -0.491 27.002 27.740 -0.411 0.000 2.549 1058 C HN 0.947 nan 8.230 nan 0.000 0.597 1059 R N 3.175 123.350 120.500 -0.542 0.000 2.254 1059 R HA 0.268 4.608 4.340 0.000 0.000 0.195 1059 R C 0.950 177.083 176.300 -0.277 0.000 0.957 1059 R CA 1.259 57.093 56.100 -0.444 0.000 1.024 1059 R CB -0.271 29.518 30.300 -0.852 0.000 0.952 1059 R HN 1.219 nan 8.270 nan 0.000 0.484 1060 G N 0.681 109.292 108.800 -0.315 0.000 2.483 1060 G HA2 -0.155 3.805 3.960 0.000 0.000 0.521 1060 G HA3 -0.155 3.805 3.960 0.000 0.000 0.521 1060 G C -1.246 173.538 174.900 -0.194 0.000 1.278 1060 G CA -0.405 44.572 45.100 -0.205 0.000 0.965 1060 G HN 0.083 nan 8.290 nan 0.000 0.504 1061 I N 1.330 121.825 120.570 -0.125 0.000 2.315 1061 I HA 0.566 4.736 4.170 0.000 0.000 0.291 1061 I C 0.784 176.855 176.117 -0.076 0.000 1.006 1061 I CA -0.599 60.643 61.300 -0.097 0.000 1.265 1061 I CB 1.223 39.183 38.000 -0.067 0.000 1.387 1061 I HN 0.667 nan 8.210 nan 0.000 0.475 1062 I N 2.600 123.125 120.570 -0.075 0.000 2.465 1062 I HA 0.515 4.685 4.170 0.000 0.000 0.291 1062 I C -0.240 175.853 176.117 -0.041 0.000 1.014 1062 I CA -0.732 60.535 61.300 -0.054 0.000 1.093 1062 I CB 1.722 39.688 38.000 -0.057 0.000 1.267 1062 I HN 0.471 nan 8.210 nan 0.000 0.431 1063 N N 5.542 124.224 118.700 -0.030 0.000 2.399 1063 N HA 0.189 4.929 4.740 0.000 0.000 0.259 1063 N C -0.821 174.676 175.510 -0.023 0.000 1.160 1063 N CA -0.176 52.859 53.050 -0.024 0.000 0.946 1063 N CB 1.039 39.515 38.487 -0.019 0.000 1.156 1063 N HN 0.513 nan 8.380 nan 0.000 0.489 1064 V N 3.174 123.073 119.914 -0.024 0.000 2.607 1064 V HA 0.060 4.180 4.120 0.000 0.000 0.289 1064 V C 0.592 176.673 176.094 -0.021 0.000 1.053 1064 V CA -0.709 61.577 62.300 -0.024 0.000 0.996 1064 V CB 1.334 33.141 31.823 -0.027 0.000 0.995 1064 V HN 0.591 nan 8.190 nan 0.000 0.476 1065 K N 3.383 123.770 120.400 -0.022 0.000 2.419 1065 K HA 0.330 4.650 4.320 0.000 0.000 0.282 1065 K C 1.101 177.690 176.600 -0.019 0.000 1.056 1065 K CA 1.217 57.492 56.287 -0.019 0.000 1.035 1065 K CB -0.267 32.220 32.500 -0.021 0.000 0.921 1065 K HN 1.013 nan 8.250 nan 0.000 0.472 1066 G N 4.443 113.234 108.800 -0.015 0.000 2.304 1066 G HA2 -0.319 3.641 3.960 0.000 0.000 0.252 1066 G HA3 -0.319 3.641 3.960 0.000 0.000 0.252 1066 G C 0.897 175.789 174.900 -0.013 0.000 1.014 1066 G CA 0.567 45.659 45.100 -0.013 0.000 0.619 1066 G HN 0.588 nan 8.290 nan 0.000 0.525 1067 K N 0.359 120.750 120.400 -0.015 0.000 2.190 1067 K HA 0.469 4.790 4.320 0.000 0.000 0.202 1067 K C 1.703 178.294 176.600 -0.015 0.000 1.045 1067 K CA 1.662 57.940 56.287 -0.015 0.000 0.976 1067 K CB -0.330 32.160 32.500 -0.018 0.000 0.849 1067 K HN 1.670 nan 8.250 nan 0.000 0.468 1068 G N 1.595 110.385 108.800 -0.016 0.000 2.445 1068 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 1068 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 1068 G C -1.571 173.317 174.900 -0.020 0.000 1.217 1068 G CA -0.382 44.708 45.100 -0.016 0.000 1.002 1068 G HN 0.161 nan 8.290 nan 0.000 0.574 1069 D N 1.648 122.036 120.400 -0.020 0.000 2.359 1069 D HA 0.519 5.159 4.640 0.000 0.000 0.250 1069 D C 0.425 176.709 176.300 -0.026 0.000 1.264 1069 D CA 0.466 54.451 54.000 -0.025 0.000 0.911 1069 D CB 0.435 41.222 40.800 -0.023 0.000 1.056 1069 D HN 0.514 nan 8.370 nan 0.000 0.499 1070 L N 2.301 123.504 121.223 -0.034 0.000 2.329 1070 L HA 0.399 4.739 4.340 0.000 0.000 0.279 1070 L C 0.449 177.286 176.870 -0.056 0.000 1.014 1070 L CA -0.987 53.833 54.840 -0.034 0.000 0.814 1070 L CB 1.807 43.847 42.059 -0.031 0.000 1.257 1070 L HN 0.119 nan 8.230 nan 0.000 0.424 1071 K N 2.434 122.806 120.400 -0.046 0.000 2.262 1071 K HA 0.356 4.676 4.320 0.000 0.000 0.282 1071 K C -0.253 176.283 176.600 -0.106 0.000 1.066 1071 K CA -0.351 55.877 56.287 -0.098 0.000 0.901 1071 K CB 0.950 33.416 32.500 -0.057 0.000 1.089 1071 K HN 0.732 nan 8.250 nan 0.000 0.476 1072 T N 0.332 114.742 114.554 -0.239 0.000 2.937 1072 T HA 0.476 4.826 4.350 0.000 0.000 0.283 1072 T C -0.631 173.776 174.700 -0.488 0.000 1.012 1072 T CA -0.568 61.400 62.100 -0.221 0.000 0.997 1072 T CB 0.737 69.465 68.868 -0.234 0.000 1.136 1072 T HN 0.423 nan 8.240 nan 0.000 0.551 1073 Y N -1.353 118.780 120.300 -0.279 0.000 2.644 1073 Y HA 0.702 5.252 4.550 -0.000 0.000 0.338 1073 Y C -1.079 174.648 175.900 -0.288 0.000 1.119 1073 Y CA -1.505 56.437 58.100 -0.264 0.000 1.060 1073 Y CB 1.907 40.309 38.460 -0.096 0.000 1.294 1073 Y HN 0.615 nan 8.280 nan 0.000 0.472 1074 F N 0.365 120.426 119.950 0.184 0.000 2.546 1074 F HA 0.654 5.182 4.527 0.000 0.000 0.320 1074 F C -0.505 175.359 175.800 0.107 0.000 1.076 1074 F CA -1.555 56.510 58.000 0.108 0.000 0.928 1074 F CB 1.559 40.602 39.000 0.071 0.000 1.189 1074 F HN 0.012 nan 8.300 nan 0.000 0.465 1075 V N 3.006 123.097 119.914 0.295 0.000 2.509 1075 V HA 0.314 4.434 4.120 0.000 0.000 0.284 1075 V C -0.167 176.036 176.094 0.182 0.000 1.047 1075 V CA -0.952 61.452 62.300 0.173 0.000 0.952 1075 V CB 1.154 33.018 31.823 0.068 0.000 0.988 1075 V HN 0.573 nan 8.190 nan 0.000 0.469 1076 N N 2.761 121.569 118.700 0.181 0.000 2.455 1076 N HA 0.453 5.193 4.740 0.000 0.000 0.280 1076 N C -0.065 175.561 175.510 0.194 0.000 1.055 1076 N CA -0.163 52.984 53.050 0.161 0.000 0.961 1076 N CB 1.842 40.412 38.487 0.139 0.000 1.121 1076 N HN 0.694 nan 8.380 nan 0.000 0.476 1077 T N 0.000 114.634 114.554 0.134 0.000 3.816 1077 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1077 T CA 0.000 62.165 62.100 0.109 0.000 1.349 1077 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658