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 3h2v_1_A DATA FIRST_RESID 884 DATA SEQUENCE EFPEQXXXXV INQPMMMAAR QLHDEARKWS SKGNDIIAAA KRMALLMAEM DATA SEQUENCE SRLVRGGSGT KRALIQCAKD IAKASDEVTR LAKEVAKQCT DKRIRTNLLQ DATA SEQUENCE VCERIPTIST QLKILSTVKA TMLGRTNISD EESEQATEML VHNAQNLMQS DATA SEQUENCE VKETVREAEA ASIKIRTDAG FTLRWVRK 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 884 E HA 0.000 nan 4.350 nan 0.000 0.291 884 E C 0.000 176.746 176.600 0.244 0.000 1.382 884 E CA 0.000 56.520 56.400 0.200 0.000 0.976 884 E CB 0.000 29.812 29.700 0.188 0.000 0.812 885 F N 2.793 122.731 119.950 -0.020 0.000 2.378 885 F HA 0.651 5.201 4.527 0.037 0.000 0.325 885 F C -1.777 174.007 175.800 -0.027 0.000 1.097 885 F CA -2.249 55.695 58.000 -0.094 0.000 1.079 885 F CB 0.588 39.519 39.000 -0.114 0.000 1.240 885 F HN -0.128 nan 8.300 nan 0.000 0.519 886 P HA 0.432 nan 4.420 nan 0.000 0.287 886 P C -0.413 176.926 177.300 0.065 0.000 1.292 886 P CA -0.318 62.820 63.100 0.063 0.000 0.879 886 P CB 0.681 32.379 31.700 -0.004 0.000 1.214 887 E N 0.771 120.998 120.200 0.045 0.000 4.421 887 E HA -0.061 4.320 4.350 0.050 0.000 0.565 887 E C 0.589 177.207 176.600 0.030 0.000 1.516 887 E CA 1.078 57.502 56.400 0.038 0.000 3.748 887 E CB -0.758 nan 29.700 nan 0.000 1.150 887 E HN 0.765 nan 8.360 nan 0.000 0.387 894 I N -2.134 118.432 120.570 -0.005 0.000 4.371 894 I HA 0.689 4.889 4.170 0.050 0.000 0.216 894 I C -0.236 175.883 176.117 0.004 0.000 0.978 894 I CA -0.946 60.352 61.300 -0.003 0.000 1.572 894 I CB 1.942 39.938 38.000 -0.007 0.000 1.275 894 I HN 0.249 nan 8.210 nan 0.000 0.399 895 N N 0.623 119.328 118.700 0.009 0.000 2.648 895 N HA 0.151 4.922 4.740 0.050 0.000 0.261 895 N C 0.639 176.160 175.510 0.019 0.000 1.138 895 N CA -0.404 52.655 53.050 0.014 0.000 0.804 895 N CB 1.108 39.605 38.487 0.017 0.000 1.237 895 N HN 0.696 nan 8.380 nan 0.000 0.532 896 Q N 3.030 122.840 119.800 0.018 0.000 2.124 896 Q HA -0.184 4.186 4.340 0.050 0.000 0.215 896 Q C -1.052 174.964 176.000 0.028 0.000 1.015 896 Q CA 2.393 58.209 55.803 0.022 0.000 0.890 896 Q CB -0.557 28.192 28.738 0.019 0.000 0.966 896 Q HN 0.492 nan 8.270 nan 0.000 0.412 897 P HA -0.099 nan 4.420 nan 0.000 0.223 897 P C 1.090 178.408 177.300 0.030 0.000 1.151 897 P CA 1.408 64.525 63.100 0.028 0.000 0.787 897 P CB -0.096 31.620 31.700 0.028 0.000 0.788 898 M N -2.249 117.371 119.600 0.033 0.000 2.193 898 M HA -0.008 4.502 4.480 0.050 0.000 0.265 898 M C 1.973 178.304 176.300 0.052 0.000 1.071 898 M CA 1.408 56.730 55.300 0.037 0.000 1.140 898 M CB -0.692 31.928 32.600 0.033 0.000 1.369 898 M HN -0.049 nan 8.290 nan 0.000 0.423 899 M N -0.249 119.382 119.600 0.052 0.000 2.229 899 M HA -0.149 4.362 4.480 0.050 0.000 0.264 899 M C 2.205 178.561 176.300 0.094 0.000 1.063 899 M CA 1.462 56.807 55.300 0.076 0.000 1.114 899 M CB -0.790 31.842 32.600 0.053 0.000 1.387 899 M HN 0.261 nan 8.290 nan 0.000 0.420 900 M N 0.318 119.957 119.600 0.064 0.000 2.086 900 M HA -0.063 4.448 4.480 0.050 0.000 0.261 900 M C 2.193 178.524 176.300 0.051 0.000 1.067 900 M CA 1.994 57.328 55.300 0.056 0.000 1.116 900 M CB -0.839 31.783 32.600 0.037 0.000 1.348 900 M HN 0.226 nan 8.290 nan 0.000 0.407 901 A N -0.635 122.211 122.820 0.044 0.000 1.898 901 A HA 0.065 4.416 4.320 0.050 0.000 0.216 901 A C 2.347 179.961 177.584 0.050 0.000 1.181 901 A CA 1.941 53.998 52.037 0.034 0.000 0.620 901 A CB -1.366 17.647 19.000 0.022 0.000 0.819 901 A HN 0.574 nan 8.150 nan 0.000 0.442 902 A N 0.015 122.885 122.820 0.083 0.000 1.883 902 A HA -0.225 4.125 4.320 0.050 0.000 0.217 902 A C 2.255 179.891 177.584 0.087 0.000 1.186 902 A CA 2.046 54.159 52.037 0.126 0.000 0.624 902 A CB -0.516 18.605 19.000 0.202 0.000 0.822 902 A HN 0.580 nan 8.150 nan 0.000 0.444 903 R N -0.577 119.979 120.500 0.093 0.000 2.092 903 R HA -0.133 4.237 4.340 0.050 0.000 0.231 903 R C 2.306 178.576 176.300 -0.050 0.000 1.119 903 R CA 1.647 57.727 56.100 -0.033 0.000 0.970 903 R CB -0.335 30.029 30.300 0.106 0.000 0.864 903 R HN 0.672 nan 8.270 nan 0.000 0.440 904 Q N 0.096 119.895 119.800 -0.002 0.000 2.170 904 Q HA -0.185 4.185 4.340 0.050 0.000 0.203 904 Q C 2.073 178.066 176.000 -0.012 0.000 0.976 904 Q CA 1.428 57.227 55.803 -0.005 0.000 0.858 904 Q CB -0.053 28.689 28.738 0.006 0.000 0.907 904 Q HN 0.307 nan 8.270 nan 0.000 0.433 905 L N -0.300 120.921 121.223 -0.004 0.000 2.049 905 L HA -0.155 4.215 4.340 0.050 0.000 0.203 905 L C 2.370 179.220 176.870 -0.033 0.000 1.074 905 L CA 1.732 56.574 54.840 0.003 0.000 0.749 905 L CB -0.680 41.397 42.059 0.029 0.000 0.907 905 L HN 0.265 nan 8.230 nan 0.000 0.439 906 H N -0.201 118.762 119.070 -0.178 0.000 2.325 906 H HA -0.227 4.348 4.556 0.032 0.000 0.293 906 H C 1.583 176.801 175.328 -0.183 0.000 1.106 906 H CA 2.350 58.231 56.048 -0.278 0.000 1.247 906 H CB 0.071 29.371 29.762 -0.769 0.000 1.359 906 H HN 0.454 nan 8.280 nan 0.000 0.488 907 D N 0.063 120.359 120.400 -0.173 0.000 2.144 907 D HA -0.129 4.541 4.640 0.050 0.000 0.199 907 D C 2.222 178.457 176.300 -0.108 0.000 0.984 907 D CA 1.025 54.944 54.000 -0.134 0.000 0.834 907 D CB -0.348 40.415 40.800 -0.062 0.000 0.955 907 D HN 0.450 nan 8.370 nan 0.000 0.465 908 E N 0.583 120.751 120.200 -0.054 0.000 2.106 908 E HA -0.044 4.336 4.350 0.050 0.000 0.192 908 E C 1.772 178.435 176.600 0.105 0.000 0.984 908 E CA 1.197 57.612 56.400 0.025 0.000 0.806 908 E CB -0.144 29.593 29.700 0.061 0.000 0.750 908 E HN 0.175 nan 8.360 nan 0.000 0.458 909 A N 0.737 123.581 122.820 0.040 0.000 2.081 909 A HA -0.027 4.324 4.320 0.050 0.000 0.214 909 A C 1.955 179.558 177.584 0.032 0.000 1.158 909 A CA 0.822 52.932 52.037 0.122 0.000 0.724 909 A CB -0.411 18.607 19.000 0.031 0.000 0.826 909 A HN 0.304 nan 8.150 nan 0.000 0.463 910 R N -0.227 120.167 120.500 -0.176 0.000 2.313 910 R HA 0.141 4.512 4.340 0.050 0.000 0.199 910 R C 1.180 177.399 176.300 -0.134 0.000 0.958 910 R CA 0.820 56.804 56.100 -0.193 0.000 1.047 910 R CB -0.273 29.843 30.300 -0.307 0.000 0.955 910 R HN 0.277 nan 8.270 nan 0.000 0.481 911 K N 0.206 120.500 120.400 -0.177 0.000 2.283 911 K HA -0.034 4.316 4.320 0.050 0.000 0.202 911 K C -0.481 175.768 176.600 -0.585 0.000 1.048 911 K CA 0.936 56.968 56.287 -0.425 0.000 0.948 911 K CB 0.111 32.248 32.500 -0.605 0.000 0.742 911 K HN 0.134 nan 8.250 nan 0.000 0.458 912 W N -0.436 120.872 121.300 0.014 0.000 2.799 912 W HA 0.281 4.966 4.660 0.042 0.000 0.349 912 W C -0.051 176.454 176.519 -0.024 0.000 1.100 912 W CA -0.977 56.385 57.345 0.028 0.000 1.174 912 W CB 0.932 30.444 29.460 0.087 0.000 1.427 912 W HN -0.312 nan 8.180 nan 0.000 0.547 913 S N 0.487 116.327 115.700 0.233 0.000 2.548 913 S HA 0.149 4.650 4.470 0.050 0.000 0.277 913 S C 0.783 175.405 174.600 0.036 0.000 1.315 913 S CA -0.152 58.106 58.200 0.097 0.000 1.050 913 S CB 0.966 64.205 63.200 0.065 0.000 0.918 913 S HN 0.459 nan 8.310 nan 0.000 0.497 914 S N 3.243 118.947 115.700 0.006 0.000 2.414 914 S HA 0.055 4.556 4.470 0.050 0.000 0.227 914 S C 0.860 175.419 174.600 -0.068 0.000 1.022 914 S CA 0.306 58.485 58.200 -0.034 0.000 0.958 914 S CB -0.191 63.005 63.200 -0.007 0.000 0.797 914 S HN 0.724 nan 8.310 nan 0.000 0.493 915 K N 2.125 122.496 120.400 -0.048 0.000 2.405 915 K HA -0.005 4.345 4.320 0.050 0.000 0.273 915 K C 1.036 177.574 176.600 -0.103 0.000 1.116 915 K CA 0.856 57.109 56.287 -0.056 0.000 1.155 915 K CB -0.552 31.928 32.500 -0.034 0.000 0.858 915 K HN 0.418 nan 8.250 nan 0.000 0.477 916 G N 3.478 112.214 108.800 -0.107 0.000 2.155 916 G HA2 -0.279 3.712 3.960 0.050 0.000 0.257 916 G HA3 -0.279 3.712 3.960 0.050 0.000 0.257 916 G C 0.050 174.805 174.900 -0.242 0.000 0.983 916 G CA 0.404 45.413 45.100 -0.150 0.000 0.676 916 G HN 0.670 nan 8.290 nan 0.000 0.528 917 N N 0.334 118.885 118.700 -0.248 0.000 2.648 917 N HA 0.340 5.111 4.740 0.050 0.000 0.261 917 N C 0.318 175.703 175.510 -0.208 0.000 1.138 917 N CA -0.419 52.417 53.050 -0.356 0.000 0.804 917 N CB 1.074 39.200 38.487 -0.603 0.000 1.237 917 N HN -0.024 nan 8.380 nan 0.000 0.532 918 D N 2.258 122.592 120.400 -0.111 0.000 2.269 918 D HA 0.042 4.712 4.640 0.050 0.000 0.208 918 D C 1.895 178.170 176.300 -0.042 0.000 0.963 918 D CA 0.382 54.356 54.000 -0.044 0.000 0.864 918 D CB 0.641 41.448 40.800 0.012 0.000 0.936 918 D HN 0.595 nan 8.370 nan 0.000 0.505 919 I N 0.700 121.227 120.570 -0.072 0.000 2.179 919 I HA -0.226 3.975 4.170 0.050 0.000 0.242 919 I C 1.977 178.072 176.117 -0.036 0.000 1.088 919 I CA 0.742 62.022 61.300 -0.033 0.000 1.357 919 I CB -0.031 37.964 38.000 -0.008 0.000 1.051 919 I HN 0.015 nan 8.210 nan 0.000 0.409 920 I N 0.904 121.410 120.570 -0.106 0.000 2.315 920 I HA -0.195 4.005 4.170 0.050 0.000 0.248 920 I C 2.840 178.949 176.117 -0.012 0.000 1.117 920 I CA 1.337 62.607 61.300 -0.049 0.000 1.404 920 I CB -1.509 36.443 38.000 -0.081 0.000 1.071 920 I HN 0.143 nan 8.210 nan 0.000 0.419 921 A N 1.069 123.873 122.820 -0.027 0.000 1.898 921 A HA -0.050 4.300 4.320 0.050 0.000 0.216 921 A C 2.592 180.190 177.584 0.023 0.000 1.181 921 A CA 1.808 53.847 52.037 0.002 0.000 0.620 921 A CB -0.634 18.362 19.000 -0.006 0.000 0.819 921 A HN 0.396 nan 8.150 nan 0.000 0.442 922 A N -0.094 122.736 122.820 0.017 0.000 1.873 922 A HA 0.218 4.568 4.320 0.050 0.000 0.215 922 A C 2.528 180.137 177.584 0.042 0.000 1.186 922 A CA 1.962 54.016 52.037 0.028 0.000 0.616 922 A CB -1.112 17.901 19.000 0.021 0.000 0.823 922 A HN 1.042 nan 8.150 nan 0.000 0.442 923 A N 0.026 122.871 122.820 0.041 0.000 1.892 923 A HA -0.240 4.111 4.320 0.050 0.000 0.218 923 A C 2.112 179.738 177.584 0.072 0.000 1.188 923 A CA 2.114 54.183 52.037 0.053 0.000 0.631 923 A CB -0.547 18.485 19.000 0.054 0.000 0.822 923 A HN 0.546 nan 8.150 nan 0.000 0.447 924 K N -0.869 119.575 120.400 0.073 0.000 2.063 924 K HA -0.142 4.209 4.320 0.050 0.000 0.208 924 K C 2.395 179.090 176.600 0.160 0.000 1.048 924 K CA 1.555 57.921 56.287 0.131 0.000 0.928 924 K CB -0.185 32.380 32.500 0.108 0.000 0.713 924 K HN 0.405 nan 8.250 nan 0.000 0.442 925 R N 0.362 120.925 120.500 0.104 0.000 2.070 925 R HA -0.070 4.301 4.340 0.050 0.000 0.233 925 R C 2.424 178.779 176.300 0.091 0.000 1.137 925 R CA 1.769 57.923 56.100 0.090 0.000 0.945 925 R CB -0.267 30.069 30.300 0.060 0.000 0.845 925 R HN 0.184 nan 8.270 nan 0.000 0.430 926 M N 0.014 119.661 119.600 0.078 0.000 2.110 926 M HA -0.260 4.250 4.480 0.050 0.000 0.257 926 M C 2.538 178.897 176.300 0.098 0.000 1.071 926 M CA 2.105 57.449 55.300 0.073 0.000 1.096 926 M CB -0.491 32.145 32.600 0.060 0.000 1.300 926 M HN 0.293 nan 8.290 nan 0.000 0.411 927 A N 0.098 122.995 122.820 0.127 0.000 1.927 927 A HA -0.195 4.155 4.320 0.050 0.000 0.220 927 A C 1.991 179.711 177.584 0.227 0.000 1.185 927 A CA 1.590 53.730 52.037 0.171 0.000 0.639 927 A CB -0.809 18.304 19.000 0.188 0.000 0.820 927 A HN 0.398 nan 8.150 nan 0.000 0.451 928 L N -0.870 120.478 121.223 0.207 0.000 2.141 928 L HA -0.041 4.330 4.340 0.050 0.000 0.209 928 L C 2.326 179.242 176.870 0.076 0.000 1.094 928 L CA 1.404 56.332 54.840 0.146 0.000 0.763 928 L CB -1.078 41.049 42.059 0.114 0.000 0.908 928 L HN 0.392 nan 8.230 nan 0.000 0.437 929 L N -2.288 118.979 121.223 0.073 0.000 2.341 929 L HA -0.111 4.259 4.340 0.050 0.000 0.214 929 L C 2.307 179.206 176.870 0.048 0.000 1.115 929 L CA 0.267 55.135 54.840 0.048 0.000 0.820 929 L CB -0.387 41.698 42.059 0.043 0.000 0.944 929 L HN 0.201 nan 8.230 nan 0.000 0.452 930 M N 0.223 119.864 119.600 0.069 0.000 2.132 930 M HA -0.060 4.450 4.480 0.050 0.000 0.263 930 M C 2.339 178.674 176.300 0.059 0.000 1.065 930 M CA 1.870 57.208 55.300 0.065 0.000 1.122 930 M CB -0.457 32.192 32.600 0.082 0.000 1.365 930 M HN 0.181 nan 8.290 nan 0.000 0.411 931 A N -0.271 122.593 122.820 0.072 0.000 1.883 931 A HA -0.261 4.089 4.320 0.050 0.000 0.217 931 A C 2.108 179.688 177.584 -0.007 0.000 1.186 931 A CA 2.165 54.217 52.037 0.025 0.000 0.624 931 A CB -1.145 17.831 19.000 -0.040 0.000 0.822 931 A HN 0.705 nan 8.150 nan 0.000 0.444 932 E N -0.886 119.311 120.200 -0.005 0.000 2.160 932 E HA -0.254 4.126 4.350 0.050 0.000 0.195 932 E C 1.942 178.542 176.600 0.000 0.000 0.991 932 E CA 1.540 57.934 56.400 -0.009 0.000 0.810 932 E CB -0.236 29.462 29.700 -0.003 0.000 0.742 932 E HN 0.648 nan 8.360 nan 0.000 0.466 933 M N 0.690 120.297 119.600 0.012 0.000 2.132 933 M HA -0.154 4.357 4.480 0.050 0.000 0.263 933 M C 2.305 178.612 176.300 0.013 0.000 1.065 933 M CA 1.951 57.260 55.300 0.015 0.000 1.122 933 M CB -0.035 32.578 32.600 0.022 0.000 1.365 933 M HN 0.251 nan 8.290 nan 0.000 0.411 934 S N 0.158 115.866 115.700 0.014 0.000 2.383 934 S HA -0.168 4.332 4.470 0.050 0.000 0.229 934 S C 1.857 176.460 174.600 0.004 0.000 1.030 934 S CA 1.165 59.373 58.200 0.012 0.000 1.002 934 S CB -0.694 62.515 63.200 0.016 0.000 0.829 934 S HN 0.541 nan 8.310 nan 0.000 0.467 935 R N 1.043 121.541 120.500 -0.004 0.000 2.070 935 R HA 0.118 4.489 4.340 0.050 0.000 0.232 935 R C 2.446 178.744 176.300 -0.004 0.000 1.138 935 R CA 1.611 57.706 56.100 -0.009 0.000 0.936 935 R CB -0.808 29.481 30.300 -0.019 0.000 0.839 935 R HN 0.372 nan 8.270 nan 0.000 0.429 936 L N 0.594 121.816 121.223 -0.002 0.000 2.129 936 L HA -0.177 4.193 4.340 0.050 0.000 0.212 936 L C 2.300 179.172 176.870 0.004 0.000 1.087 936 L CA 0.811 55.651 54.840 0.001 0.000 0.757 936 L CB -0.378 41.683 42.059 0.004 0.000 0.896 936 L HN 0.103 nan 8.230 nan 0.000 0.434 937 V N -0.037 119.881 119.914 0.006 0.000 3.241 937 V HA -0.176 3.974 4.120 0.050 0.000 0.269 937 V C 2.366 178.464 176.094 0.007 0.000 1.151 937 V CA 1.257 63.562 62.300 0.009 0.000 1.158 937 V CB -0.608 31.222 31.823 0.013 0.000 0.764 937 V HN 0.447 nan 8.190 nan 0.000 0.508 938 R N -0.610 119.893 120.500 0.004 0.000 2.142 938 R HA 0.233 4.604 4.340 0.050 0.000 0.204 938 R C 2.391 178.692 176.300 0.001 0.000 1.059 938 R CA 0.951 57.053 56.100 0.003 0.000 1.055 938 R CB -1.470 28.831 30.300 0.001 0.000 0.976 938 R HN 0.394 nan 8.270 nan 0.000 0.483 939 G N 1.186 109.986 108.800 0.000 0.000 4.117 939 G HA2 -0.406 3.585 3.960 0.050 0.000 0.241 939 G HA3 -0.406 3.585 3.960 0.050 0.000 0.241 939 G C 1.274 176.174 174.900 0.000 0.000 1.036 939 G CA 3.012 48.111 45.100 -0.000 0.000 0.675 939 G HN 0.682 nan 8.290 nan 0.000 0.789 940 G N -1.411 107.390 108.800 0.001 0.000 5.206 940 G HA2 -0.187 3.803 3.960 0.050 0.000 0.328 940 G HA3 -0.187 3.803 3.960 0.050 0.000 0.328 940 G C 0.581 175.482 174.900 0.001 0.000 1.382 940 G CA 1.539 46.640 45.100 0.001 0.000 0.994 940 G HN 1.950 nan 8.290 nan 0.000 0.800 941 S N -1.185 114.515 115.700 0.001 0.000 2.596 941 S HA 0.644 5.144 4.470 0.050 0.000 0.270 941 S C 0.859 175.459 174.600 0.000 0.000 1.155 941 S CA 1.234 59.434 58.200 0.001 0.000 0.827 941 S CB 1.055 64.255 63.200 0.001 0.000 1.130 941 S HN 2.620 nan 8.310 nan 0.000 0.467 942 G N 0.872 109.672 108.800 0.000 0.000 2.217 942 G HA2 -0.305 3.685 3.960 0.050 0.000 0.246 942 G HA3 -0.305 3.685 3.960 0.050 0.000 0.246 942 G C 0.894 175.795 174.900 0.000 0.000 0.990 942 G CA 1.451 46.551 45.100 0.000 0.000 0.627 942 G HN 1.548 nan 8.290 nan 0.000 0.522 943 T N -0.383 114.172 114.554 0.001 0.000 3.067 943 T HA 0.180 4.561 4.350 0.050 0.000 0.261 943 T C 2.090 176.792 174.700 0.003 0.000 1.110 943 T CA 1.452 63.553 62.100 0.002 0.000 1.113 943 T CB -0.060 68.809 68.868 0.002 0.000 0.917 943 T HN 0.701 nan 8.240 nan 0.000 0.499 944 K N 2.001 122.403 120.400 0.003 0.000 1.977 944 K HA -0.063 4.287 4.320 0.050 0.000 0.218 944 K C 2.562 179.164 176.600 0.004 0.000 1.051 944 K CA 1.096 57.385 56.287 0.004 0.000 0.953 944 K CB -0.351 32.151 32.500 0.003 0.000 0.727 944 K HN 0.132 nan 8.250 nan 0.000 0.445 945 R N 0.611 121.113 120.500 0.003 0.000 2.083 945 R HA -0.102 4.269 4.340 0.050 0.000 0.237 945 R C 2.646 178.949 176.300 0.004 0.000 1.137 945 R CA 1.542 57.644 56.100 0.003 0.000 0.951 945 R CB -0.734 29.567 30.300 0.003 0.000 0.851 945 R HN 0.405 nan 8.270 nan 0.000 0.434 946 A N 1.453 124.275 122.820 0.003 0.000 1.865 946 A HA -0.197 4.153 4.320 0.050 0.000 0.217 946 A C 2.103 179.691 177.584 0.006 0.000 1.191 946 A CA 1.257 53.296 52.037 0.004 0.000 0.623 946 A CB -0.721 18.280 19.000 0.002 0.000 0.826 946 A HN 0.239 nan 8.150 nan 0.000 0.444 947 L N -0.241 120.985 121.223 0.006 0.000 2.051 947 L HA -0.204 4.166 4.340 0.050 0.000 0.214 947 L C 2.233 179.109 176.870 0.009 0.000 1.076 947 L CA 1.887 56.732 54.840 0.008 0.000 0.758 947 L CB -0.679 41.385 42.059 0.008 0.000 0.890 947 L HN 0.459 nan 8.230 nan 0.000 0.433 948 I N -1.423 119.152 120.570 0.008 0.000 2.133 948 I HA -0.290 3.911 4.170 0.050 0.000 0.238 948 I C 2.525 178.648 176.117 0.009 0.000 1.074 948 I CA 1.168 62.473 61.300 0.008 0.000 1.342 948 I CB -0.325 37.679 38.000 0.007 0.000 1.053 948 I HN 0.290 nan 8.210 nan 0.000 0.404 949 Q N 0.163 119.967 119.800 0.008 0.000 2.077 949 Q HA -0.282 4.088 4.340 0.050 0.000 0.206 949 Q C 2.409 178.415 176.000 0.010 0.000 0.989 949 Q CA 2.231 58.039 55.803 0.008 0.000 0.853 949 Q CB -1.146 27.596 28.738 0.006 0.000 0.907 949 Q HN 0.652 nan 8.270 nan 0.000 0.418 950 C N -0.342 118.965 119.300 0.011 0.000 2.413 950 C HA -0.116 4.375 4.460 0.050 0.000 0.276 950 C C 2.649 177.649 174.990 0.016 0.000 1.236 950 C CA 1.429 60.455 59.018 0.013 0.000 1.735 950 C CB -1.392 26.355 27.740 0.013 0.000 2.031 950 C HN 0.600 nan 8.230 nan 0.000 0.474 951 A N 0.002 122.831 122.820 0.015 0.000 1.930 951 A HA -0.120 4.230 4.320 0.050 0.000 0.217 951 A C 2.265 179.859 177.584 0.016 0.000 1.175 951 A CA 1.644 53.691 52.037 0.017 0.000 0.627 951 A CB -0.573 18.437 19.000 0.016 0.000 0.815 951 A HN 0.762 nan 8.150 nan 0.000 0.443 952 K N -0.347 120.061 120.400 0.013 0.000 2.026 952 K HA -0.165 4.185 4.320 0.050 0.000 0.208 952 K C 1.579 178.187 176.600 0.013 0.000 1.048 952 K CA 1.531 57.825 56.287 0.012 0.000 0.929 952 K CB -0.320 32.186 32.500 0.009 0.000 0.713 952 K HN 0.368 nan 8.250 nan 0.000 0.439 953 D N 1.073 121.481 120.400 0.014 0.000 2.106 953 D HA -0.167 4.504 4.640 0.050 0.000 0.191 953 D C 1.892 178.203 176.300 0.019 0.000 0.997 953 D CA 1.074 55.083 54.000 0.016 0.000 0.834 953 D CB -0.307 40.503 40.800 0.017 0.000 0.956 953 D HN 0.116 nan 8.370 nan 0.000 0.448 954 I N 0.945 121.528 120.570 0.022 0.000 2.118 954 I HA -0.331 3.870 4.170 0.050 0.000 0.241 954 I C 2.400 178.530 176.117 0.022 0.000 1.070 954 I CA 1.449 62.765 61.300 0.025 0.000 1.327 954 I CB -0.207 37.809 38.000 0.027 0.000 1.034 954 I HN -0.044 nan 8.210 nan 0.000 0.405 955 A N -0.030 122.801 122.820 0.018 0.000 1.978 955 A HA -0.273 4.077 4.320 0.050 0.000 0.220 955 A C 2.356 179.948 177.584 0.013 0.000 1.170 955 A CA 1.810 53.856 52.037 0.015 0.000 0.636 955 A CB -0.548 18.459 19.000 0.013 0.000 0.810 955 A HN 0.353 nan 8.150 nan 0.000 0.448 956 K N -0.466 119.941 120.400 0.013 0.000 2.026 956 K HA -0.123 4.227 4.320 0.050 0.000 0.208 956 K C 2.263 178.870 176.600 0.012 0.000 1.048 956 K CA 1.199 57.492 56.287 0.010 0.000 0.929 956 K CB -0.322 32.184 32.500 0.010 0.000 0.713 956 K HN 0.411 nan 8.250 nan 0.000 0.439 957 A N 0.791 123.621 122.820 0.017 0.000 1.908 957 A HA -0.172 4.178 4.320 0.050 0.000 0.218 957 A C 2.111 179.707 177.584 0.020 0.000 1.181 957 A CA 2.254 54.303 52.037 0.020 0.000 0.627 957 A CB -0.567 18.450 19.000 0.028 0.000 0.818 957 A HN 0.419 nan 8.150 nan 0.000 0.445 958 S N 0.542 116.254 115.700 0.020 0.000 2.355 958 S HA -0.151 4.349 4.470 0.050 0.000 0.222 958 S C 1.497 176.105 174.600 0.014 0.000 1.031 958 S CA 1.128 59.339 58.200 0.019 0.000 0.993 958 S CB -0.547 62.663 63.200 0.018 0.000 0.859 958 S HN 0.581 nan 8.310 nan 0.000 0.453 959 D N 1.347 121.753 120.400 0.009 0.000 2.203 959 D HA -0.126 4.544 4.640 0.050 0.000 0.199 959 D C 1.807 178.108 176.300 0.000 0.000 0.997 959 D CA 1.206 55.208 54.000 0.004 0.000 0.863 959 D CB -0.214 40.587 40.800 0.001 0.000 0.928 959 D HN 0.315 nan 8.370 nan 0.000 0.458 960 E N -0.094 120.107 120.200 0.002 0.000 2.170 960 E HA -0.022 4.358 4.350 0.050 0.000 0.191 960 E C 2.384 178.988 176.600 0.007 0.000 0.981 960 E CA -0.016 56.383 56.400 -0.001 0.000 0.830 960 E CB -0.251 29.449 29.700 0.000 0.000 0.775 960 E HN 0.121 nan 8.360 nan 0.000 0.470 961 V N 1.020 120.943 119.914 0.016 0.000 2.307 961 V HA -0.248 3.902 4.120 0.050 0.000 0.245 961 V C 2.080 178.189 176.094 0.025 0.000 1.045 961 V CA 2.196 64.511 62.300 0.026 0.000 1.024 961 V CB -0.913 30.928 31.823 0.031 0.000 0.651 961 V HN 0.306 nan 8.190 nan 0.000 0.449 962 T N 0.121 114.685 114.554 0.016 0.000 2.643 962 T HA -0.272 4.108 4.350 0.050 0.000 0.264 962 T C 1.985 176.688 174.700 0.005 0.000 1.045 962 T CA 1.871 63.979 62.100 0.012 0.000 1.155 962 T CB -0.379 68.493 68.868 0.007 0.000 0.863 962 T HN 0.398 nan 8.240 nan 0.000 0.420 963 R N 0.809 121.305 120.500 -0.007 0.000 2.113 963 R HA -0.117 4.254 4.340 0.050 0.000 0.244 963 R C 2.376 178.656 176.300 -0.034 0.000 1.142 963 R CA 1.537 57.621 56.100 -0.027 0.000 0.953 963 R CB -0.526 29.751 30.300 -0.039 0.000 0.860 963 R HN 0.395 nan 8.270 nan 0.000 0.438 964 L N -0.163 121.052 121.223 -0.013 0.000 2.131 964 L HA -0.004 4.367 4.340 0.050 0.000 0.206 964 L C 2.741 179.652 176.870 0.069 0.000 1.087 964 L CA 0.921 55.771 54.840 0.016 0.000 0.767 964 L CB -0.481 41.613 42.059 0.060 0.000 0.917 964 L HN 0.319 nan 8.230 nan 0.000 0.441 965 A N 0.135 122.990 122.820 0.059 0.000 1.978 965 A HA -0.235 4.116 4.320 0.050 0.000 0.220 965 A C 2.338 179.954 177.584 0.052 0.000 1.170 965 A CA 1.712 53.789 52.037 0.067 0.000 0.636 965 A CB -0.330 18.699 19.000 0.048 0.000 0.810 965 A HN 0.306 nan 8.150 nan 0.000 0.448 966 K N -0.968 119.449 120.400 0.029 0.000 2.103 966 K HA -0.082 4.268 4.320 0.050 0.000 0.204 966 K C 1.974 178.587 176.600 0.022 0.000 1.052 966 K CA 1.010 57.308 56.287 0.017 0.000 0.945 966 K CB -0.050 32.449 32.500 -0.001 0.000 0.722 966 K HN 0.271 nan 8.250 nan 0.000 0.443 967 E N 0.689 120.899 120.200 0.016 0.000 2.150 967 E HA -0.119 4.262 4.350 0.050 0.000 0.193 967 E C 1.913 178.583 176.600 0.117 0.000 0.985 967 E CA 0.707 57.121 56.400 0.025 0.000 0.814 967 E CB -0.021 29.624 29.700 -0.093 0.000 0.752 967 E HN 0.016 nan 8.360 nan 0.000 0.466 968 V N 0.885 120.886 119.914 0.146 0.000 2.307 968 V HA -0.214 3.936 4.120 0.050 0.000 0.245 968 V C 2.407 178.552 176.094 0.085 0.000 1.045 968 V CA 1.717 64.106 62.300 0.148 0.000 1.024 968 V CB -0.798 31.116 31.823 0.151 0.000 0.651 968 V HN 0.263 nan 8.190 nan 0.000 0.449 969 A N -0.407 122.449 122.820 0.060 0.000 1.972 969 A HA -0.239 4.111 4.320 0.050 0.000 0.219 969 A C 2.316 179.919 177.584 0.031 0.000 1.169 969 A CA 1.973 54.031 52.037 0.034 0.000 0.635 969 A CB -0.467 18.547 19.000 0.024 0.000 0.810 969 A HN 0.500 nan 8.150 nan 0.000 0.446 970 K N -1.297 119.125 120.400 0.037 0.000 2.283 970 K HA -0.132 4.218 4.320 0.050 0.000 0.202 970 K C 1.822 178.445 176.600 0.038 0.000 1.048 970 K CA 1.255 57.560 56.287 0.030 0.000 0.948 970 K CB 0.011 32.526 32.500 0.024 0.000 0.742 970 K HN 0.355 nan 8.250 nan 0.000 0.458 971 Q N -0.129 119.704 119.800 0.054 0.000 2.396 971 Q HA 0.081 4.451 4.340 0.050 0.000 0.209 971 Q C -0.022 176.000 176.000 0.036 0.000 0.906 971 Q CA 0.113 55.949 55.803 0.055 0.000 0.927 971 Q CB 0.154 28.942 28.738 0.083 0.000 1.069 971 Q HN 0.270 nan 8.270 nan 0.000 0.523 972 C N 1.099 120.418 119.300 0.030 0.000 2.653 972 C HA 0.183 4.673 4.460 0.050 0.000 0.421 972 C C 1.775 176.771 174.990 0.010 0.000 1.334 972 C CA 0.860 59.887 59.018 0.015 0.000 1.885 972 C CB 0.069 27.814 27.740 0.008 0.000 2.645 972 C HN 0.658 nan 8.230 nan 0.000 0.601 973 T N -0.278 114.279 114.554 0.004 0.000 3.134 973 T HA 0.165 4.545 4.350 0.050 0.000 0.260 973 T C -0.206 174.493 174.700 -0.002 0.000 1.027 973 T CA -0.052 62.050 62.100 0.002 0.000 0.913 973 T CB -0.260 68.610 68.868 0.003 0.000 1.046 973 T HN 0.735 nan 8.240 nan 0.000 0.553 974 D N 1.360 121.757 120.400 -0.005 0.000 2.460 974 D HA 0.301 4.971 4.640 0.050 0.000 0.232 974 D C 1.031 177.326 176.300 -0.008 0.000 1.079 974 D CA -0.590 53.404 54.000 -0.009 0.000 0.864 974 D CB 1.447 42.238 40.800 -0.015 0.000 1.048 974 D HN -0.009 nan 8.370 nan 0.000 0.523 975 K N 2.631 123.028 120.400 -0.006 0.000 2.089 975 K HA -0.242 4.108 4.320 0.050 0.000 0.210 975 K C 1.602 178.197 176.600 -0.007 0.000 1.048 975 K CA 1.000 57.284 56.287 -0.005 0.000 0.926 975 K CB 0.281 32.779 32.500 -0.004 0.000 0.714 975 K HN 0.161 nan 8.250 nan 0.000 0.448 976 R N 1.257 121.751 120.500 -0.010 0.000 2.082 976 R HA -0.113 4.257 4.340 0.050 0.000 0.234 976 R C 2.144 178.435 176.300 -0.015 0.000 1.136 976 R CA 1.544 57.637 56.100 -0.012 0.000 0.935 976 R CB -0.793 29.499 30.300 -0.014 0.000 0.842 976 R HN 0.211 nan 8.270 nan 0.000 0.430 977 I N 0.452 121.010 120.570 -0.019 0.000 2.193 977 I HA -0.117 4.083 4.170 0.050 0.000 0.240 977 I C 2.411 178.517 176.117 -0.019 0.000 1.084 977 I CA 1.067 62.352 61.300 -0.025 0.000 1.365 977 I CB -1.231 36.748 38.000 -0.036 0.000 1.064 977 I HN 0.259 nan 8.210 nan 0.000 0.410 978 R N 0.479 120.972 120.500 -0.012 0.000 2.185 978 R HA -0.187 4.183 4.340 0.050 0.000 0.247 978 R C 2.094 178.391 176.300 -0.004 0.000 1.159 978 R CA 1.954 58.051 56.100 -0.005 0.000 0.988 978 R CB -0.093 30.207 30.300 -0.001 0.000 0.871 978 R HN 0.355 nan 8.270 nan 0.000 0.458 979 T N 0.028 114.579 114.554 -0.006 0.000 2.770 979 T HA -0.011 4.369 4.350 0.050 0.000 0.258 979 T C 1.356 176.053 174.700 -0.006 0.000 1.039 979 T CA 1.407 63.505 62.100 -0.005 0.000 1.143 979 T CB -0.194 68.671 68.868 -0.005 0.000 0.866 979 T HN 0.506 nan 8.240 nan 0.000 0.428 980 N N 1.076 119.770 118.700 -0.010 0.000 2.104 980 N HA -0.088 4.683 4.740 0.050 0.000 0.190 980 N C 1.745 177.249 175.510 -0.010 0.000 1.024 980 N CA 0.672 53.716 53.050 -0.011 0.000 0.853 980 N CB -0.220 38.257 38.487 -0.017 0.000 1.008 980 N HN 0.086 nan 8.380 nan 0.000 0.424 981 L N 1.648 122.865 121.223 -0.012 0.000 1.989 981 L HA -0.129 4.241 4.340 0.050 0.000 0.211 981 L C 1.912 178.783 176.870 0.001 0.000 1.071 981 L CA 1.514 56.350 54.840 -0.006 0.000 0.749 981 L CB -0.692 41.364 42.059 -0.005 0.000 0.890 981 L HN 0.208 nan 8.230 nan 0.000 0.431 982 L N -0.956 120.268 121.223 0.002 0.000 2.083 982 L HA -0.239 4.132 4.340 0.050 0.000 0.209 982 L C 2.658 179.530 176.870 0.003 0.000 1.083 982 L CA 1.593 56.436 54.840 0.004 0.000 0.752 982 L CB -0.716 41.345 42.059 0.004 0.000 0.899 982 L HN 0.519 nan 8.230 nan 0.000 0.433 983 Q N 0.567 120.368 119.800 0.001 0.000 2.014 983 Q HA -0.230 4.140 4.340 0.050 0.000 0.207 983 Q C 2.233 178.235 176.000 0.003 0.000 0.993 983 Q CA 3.120 58.925 55.803 0.002 0.000 0.850 983 Q CB -0.207 28.531 28.738 -0.000 0.000 0.916 983 Q HN 0.505 nan 8.270 nan 0.000 0.417 984 V N -0.293 119.623 119.914 0.002 0.000 2.515 984 V HA -0.161 3.989 4.120 0.050 0.000 0.250 984 V C 2.455 178.553 176.094 0.007 0.000 1.058 984 V CA 1.546 63.848 62.300 0.003 0.000 1.064 984 V CB -1.575 30.248 31.823 0.001 0.000 0.675 984 V HN 0.669 nan 8.190 nan 0.000 0.461 985 C N -1.176 118.129 119.300 0.009 0.000 2.697 985 C HA 0.335 4.825 4.460 0.050 0.000 0.267 985 C C 2.141 177.137 174.990 0.010 0.000 1.278 985 C CA -0.006 59.019 59.018 0.012 0.000 1.708 985 C CB -0.805 26.945 27.740 0.015 0.000 1.860 985 C HN 0.521 nan 8.230 nan 0.000 0.589 986 E N 2.182 122.387 120.200 0.008 0.000 2.076 986 E HA -0.053 4.327 4.350 0.050 0.000 0.190 986 E C 2.427 179.032 176.600 0.009 0.000 0.979 986 E CA 1.005 57.409 56.400 0.007 0.000 0.807 986 E CB -0.381 29.323 29.700 0.006 0.000 0.761 986 E HN 0.756 nan 8.360 nan 0.000 0.454 987 R N 0.790 121.295 120.500 0.010 0.000 2.152 987 R HA 0.002 4.373 4.340 0.050 0.000 0.232 987 R C 2.501 178.808 176.300 0.012 0.000 1.117 987 R CA 0.782 56.889 56.100 0.011 0.000 0.981 987 R CB -0.603 29.704 30.300 0.012 0.000 0.870 987 R HN 0.178 nan 8.270 nan 0.000 0.451 988 I N 1.711 122.288 120.570 0.012 0.000 2.091 988 I HA -0.270 3.931 4.170 0.050 0.000 0.240 988 I C -0.570 175.556 176.117 0.014 0.000 1.046 988 I CA 1.855 63.163 61.300 0.013 0.000 1.306 988 I CB -1.658 36.351 38.000 0.015 0.000 1.018 988 I HN 0.090 nan 8.210 nan 0.000 0.404 989 P HA -0.129 nan 4.420 nan 0.000 0.215 989 P C 1.661 178.968 177.300 0.012 0.000 1.153 989 P CA 1.740 64.846 63.100 0.011 0.000 0.853 989 P CB -0.167 31.537 31.700 0.008 0.000 0.788 990 T N -0.248 114.313 114.554 0.013 0.000 2.674 990 T HA -0.122 4.258 4.350 0.050 0.000 0.265 990 T C 1.795 176.506 174.700 0.019 0.000 1.039 990 T CA 1.311 63.420 62.100 0.015 0.000 1.150 990 T CB -1.090 67.788 68.868 0.016 0.000 0.864 990 T HN 0.040 nan 8.240 nan 0.000 0.427 991 I N 2.221 122.804 120.570 0.020 0.000 2.163 991 I HA -0.221 3.979 4.170 0.050 0.000 0.243 991 I C 2.827 178.958 176.117 0.023 0.000 1.085 991 I CA 1.573 62.888 61.300 0.024 0.000 1.347 991 I CB -0.610 37.402 38.000 0.019 0.000 1.044 991 I HN 0.313 nan 8.210 nan 0.000 0.408 992 S N -0.776 114.936 115.700 0.019 0.000 2.419 992 S HA -0.163 4.338 4.470 0.050 0.000 0.233 992 S C 1.952 176.563 174.600 0.018 0.000 1.016 992 S CA 1.694 59.906 58.200 0.019 0.000 0.974 992 S CB -0.828 62.382 63.200 0.017 0.000 0.786 992 S HN 0.403 nan 8.310 nan 0.000 0.492 993 T N 2.284 116.848 114.554 0.017 0.000 2.851 993 T HA 0.008 4.388 4.350 0.050 0.000 0.262 993 T C 1.994 176.705 174.700 0.018 0.000 1.043 993 T CA 1.229 63.338 62.100 0.016 0.000 1.140 993 T CB -0.316 68.560 68.868 0.013 0.000 0.872 993 T HN 0.522 nan 8.240 nan 0.000 0.446 994 Q N 0.401 120.214 119.800 0.022 0.000 2.135 994 Q HA -0.099 4.271 4.340 0.050 0.000 0.204 994 Q C 2.298 178.314 176.000 0.028 0.000 0.981 994 Q CA 1.108 56.927 55.803 0.026 0.000 0.856 994 Q CB -0.395 28.364 28.738 0.036 0.000 0.902 994 Q HN 0.334 nan 8.270 nan 0.000 0.425 995 L N 1.200 122.439 121.223 0.028 0.000 2.083 995 L HA -0.186 4.184 4.340 0.050 0.000 0.209 995 L C 1.982 178.865 176.870 0.022 0.000 1.083 995 L CA 1.711 56.568 54.840 0.027 0.000 0.752 995 L CB -0.098 41.977 42.059 0.026 0.000 0.899 995 L HN 0.025 nan 8.230 nan 0.000 0.433 996 K N -0.714 119.697 120.400 0.019 0.000 2.103 996 K HA -0.067 4.283 4.320 0.050 0.000 0.204 996 K C 2.086 178.694 176.600 0.014 0.000 1.052 996 K CA 1.448 57.744 56.287 0.015 0.000 0.945 996 K CB -0.141 32.367 32.500 0.013 0.000 0.722 996 K HN 0.356 nan 8.250 nan 0.000 0.443 997 I N 1.234 121.813 120.570 0.015 0.000 2.202 997 I HA -0.261 3.939 4.170 0.050 0.000 0.242 997 I C 2.233 178.359 176.117 0.014 0.000 1.091 997 I CA 1.168 62.476 61.300 0.013 0.000 1.368 997 I CB -0.235 37.773 38.000 0.013 0.000 1.058 997 I HN 0.095 nan 8.210 nan 0.000 0.410 998 L N 0.492 121.725 121.223 0.018 0.000 2.131 998 L HA -0.180 4.190 4.340 0.050 0.000 0.210 998 L C 2.729 179.610 176.870 0.018 0.000 1.092 998 L CA 1.553 56.404 54.840 0.019 0.000 0.759 998 L CB -0.548 41.527 42.059 0.027 0.000 0.903 998 L HN 0.353 nan 8.230 nan 0.000 0.435 999 S N -2.207 113.504 115.700 0.018 0.000 2.436 999 S HA -0.110 4.390 4.470 0.050 0.000 0.228 999 S C 1.888 176.495 174.600 0.012 0.000 1.014 999 S CA 1.140 59.350 58.200 0.016 0.000 0.950 999 S CB -0.478 62.732 63.200 0.016 0.000 0.784 999 S HN 0.303 nan 8.310 nan 0.000 0.504 1000 T N 2.968 117.529 114.554 0.011 0.000 2.737 1000 T HA -0.079 4.302 4.350 0.050 0.000 0.265 1000 T C 2.120 176.824 174.700 0.008 0.000 1.038 1000 T CA 1.550 63.655 62.100 0.009 0.000 1.144 1000 T CB -0.831 68.041 68.868 0.008 0.000 0.866 1000 T HN 0.476 nan 8.240 nan 0.000 0.434 1001 V N 1.488 121.407 119.914 0.008 0.000 2.324 1001 V HA -0.224 3.927 4.120 0.050 0.000 0.250 1001 V C 2.305 178.403 176.094 0.008 0.000 1.060 1001 V CA 2.415 64.719 62.300 0.007 0.000 1.042 1001 V CB -0.667 31.160 31.823 0.007 0.000 0.650 1001 V HN 0.325 nan 8.190 nan 0.000 0.450 1002 K N 0.982 121.387 120.400 0.009 0.000 2.097 1002 K HA 0.056 4.406 4.320 0.050 0.000 0.206 1002 K C 2.139 178.743 176.600 0.008 0.000 1.049 1002 K CA 1.796 58.089 56.287 0.010 0.000 0.933 1002 K CB -0.829 31.678 32.500 0.012 0.000 0.717 1002 K HN 0.643 nan 8.250 nan 0.000 0.442 1003 A N -0.031 122.793 122.820 0.008 0.000 1.877 1003 A HA -0.164 4.187 4.320 0.050 0.000 0.216 1003 A C 2.321 179.908 177.584 0.005 0.000 1.186 1003 A CA 2.331 54.372 52.037 0.006 0.000 0.620 1003 A CB -1.428 17.576 19.000 0.006 0.000 0.822 1003 A HN 0.595 nan 8.150 nan 0.000 0.443 1004 T N -2.714 111.843 114.554 0.005 0.000 2.951 1004 T HA -0.073 4.308 4.350 0.050 0.000 0.268 1004 T C 1.866 176.569 174.700 0.004 0.000 1.073 1004 T CA 1.613 63.716 62.100 0.004 0.000 1.134 1004 T CB -0.377 68.493 68.868 0.004 0.000 0.884 1004 T HN 0.331 nan 8.240 nan 0.000 0.479 1005 M N 0.389 119.992 119.600 0.004 0.000 2.229 1005 M HA 0.216 4.726 4.480 0.050 0.000 0.264 1005 M C 0.442 176.744 176.300 0.004 0.000 1.063 1005 M CA 0.631 55.933 55.300 0.004 0.000 1.114 1005 M CB -0.286 32.317 32.600 0.005 0.000 1.387 1005 M HN 0.269 nan 8.290 nan 0.000 0.420 1006 L N 0.677 121.903 121.223 0.004 0.000 2.559 1006 L HA -0.039 4.331 4.340 0.050 0.000 0.274 1006 L C 1.325 178.197 176.870 0.003 0.000 1.205 1006 L CA 0.722 55.565 54.840 0.004 0.000 0.907 1006 L CB -0.236 41.825 42.059 0.004 0.000 1.153 1006 L HN 0.634 nan 8.230 nan 0.000 0.490 1007 G N 2.853 111.655 108.800 0.002 0.000 2.399 1007 G HA2 -0.250 3.740 3.960 0.050 0.000 0.216 1007 G HA3 -0.250 3.740 3.960 0.050 0.000 0.216 1007 G C 0.460 175.361 174.900 0.002 0.000 1.096 1007 G CA -0.355 44.746 45.100 0.002 0.000 0.650 1007 G HN 0.519 nan 8.290 nan 0.000 0.512 1008 R N 1.440 121.941 120.500 0.002 0.000 2.619 1008 R HA 0.411 4.781 4.340 0.050 0.000 0.268 1008 R C 1.940 178.241 176.300 0.002 0.000 0.990 1008 R CA 1.398 57.499 56.100 0.002 0.000 1.092 1008 R CB 0.600 30.901 30.300 0.002 0.000 0.935 1008 R HN 0.681 nan 8.270 nan 0.000 0.415 1009 T N -2.062 112.493 114.554 0.001 0.000 2.964 1009 T HA 0.013 4.393 4.350 0.050 0.000 0.249 1009 T C 0.958 175.658 174.700 0.001 0.000 1.000 1009 T CA 0.294 62.395 62.100 0.001 0.000 0.992 1009 T CB -0.052 68.817 68.868 0.001 0.000 1.087 1009 T HN 0.596 nan 8.240 nan 0.000 0.489 1010 N N 1.537 120.238 118.700 0.001 0.000 2.216 1010 N HA 0.106 4.876 4.740 0.050 0.000 0.183 1010 N C 0.374 175.885 175.510 0.001 0.000 1.017 1010 N CA 0.110 53.161 53.050 0.001 0.000 0.861 1010 N CB -0.841 37.647 38.487 0.001 0.000 0.986 1010 N HN 0.309 nan 8.380 nan 0.000 0.428 1011 I N 1.454 122.024 120.570 0.001 0.000 2.815 1011 I HA -0.117 4.084 4.170 0.050 0.000 0.291 1011 I C 0.999 177.117 176.117 0.001 0.000 1.209 1011 I CA 0.050 61.351 61.300 0.001 0.000 1.431 1011 I CB 0.491 38.492 38.000 0.002 0.000 1.351 1011 I HN 0.243 nan 8.210 nan 0.000 0.585 1012 S N 4.349 120.050 115.700 0.001 0.000 2.584 1012 S HA 0.019 4.519 4.470 0.050 0.000 0.270 1012 S C 0.969 175.570 174.600 0.001 0.000 1.346 1012 S CA -0.401 57.799 58.200 0.001 0.000 1.018 1012 S CB 0.630 63.830 63.200 0.000 0.000 0.899 1012 S HN 0.642 nan 8.310 nan 0.000 0.542 1013 D N 1.657 122.058 120.400 0.001 0.000 2.078 1013 D HA -0.089 4.581 4.640 0.050 0.000 0.193 1013 D C 1.792 178.093 176.300 0.002 0.000 0.990 1013 D CA 1.398 55.399 54.000 0.002 0.000 0.827 1013 D CB -0.350 40.451 40.800 0.002 0.000 0.975 1013 D HN 0.656 nan 8.370 nan 0.000 0.451 1014 E N 1.071 121.272 120.200 0.001 0.000 2.085 1014 E HA -0.161 4.219 4.350 0.050 0.000 0.194 1014 E C 1.957 178.557 176.600 0.000 0.000 0.994 1014 E CA 0.675 57.075 56.400 0.001 0.000 0.801 1014 E CB -0.266 29.434 29.700 -0.001 0.000 0.743 1014 E HN 0.416 nan 8.360 nan 0.000 0.453 1015 E N -0.177 120.023 120.200 0.000 0.000 2.051 1015 E HA -0.146 4.234 4.350 0.050 0.000 0.192 1015 E C 1.982 178.583 176.600 0.002 0.000 0.991 1015 E CA 1.537 57.937 56.400 0.000 0.000 0.799 1015 E CB 0.058 29.758 29.700 0.001 0.000 0.748 1015 E HN 0.263 nan 8.360 nan 0.000 0.449 1016 S N 0.819 116.521 115.700 0.003 0.000 2.368 1016 S HA -0.169 4.331 4.470 0.050 0.000 0.224 1016 S C 1.885 176.489 174.600 0.006 0.000 1.029 1016 S CA 1.151 59.353 58.200 0.004 0.000 0.988 1016 S CB -0.206 62.996 63.200 0.004 0.000 0.838 1016 S HN 0.121 nan 8.310 nan 0.000 0.462 1017 E N 1.387 121.590 120.200 0.005 0.000 2.274 1017 E HA -0.046 4.334 4.350 0.050 0.000 0.194 1017 E C 2.028 178.632 176.600 0.008 0.000 0.996 1017 E CA 0.712 57.117 56.400 0.007 0.000 0.840 1017 E CB -0.303 29.401 29.700 0.007 0.000 0.772 1017 E HN 0.465 nan 8.360 nan 0.000 0.491 1018 Q N -0.412 119.391 119.800 0.004 0.000 2.187 1018 Q HA 0.180 4.550 4.340 0.050 0.000 0.199 1018 Q C 1.853 177.855 176.000 0.004 0.000 0.957 1018 Q CA 1.419 57.223 55.803 0.002 0.000 0.857 1018 Q CB -0.380 28.356 28.738 -0.003 0.000 0.929 1018 Q HN 0.294 nan 8.270 nan 0.000 0.453 1019 A N -0.822 122.002 122.820 0.006 0.000 1.877 1019 A HA -0.164 4.187 4.320 0.050 0.000 0.216 1019 A C 2.283 179.876 177.584 0.016 0.000 1.186 1019 A CA 1.985 54.028 52.037 0.009 0.000 0.620 1019 A CB -1.046 17.959 19.000 0.008 0.000 0.822 1019 A HN 0.412 nan 8.150 nan 0.000 0.443 1020 T N -0.056 114.508 114.554 0.016 0.000 2.833 1020 T HA -0.093 4.287 4.350 0.050 0.000 0.269 1020 T C 1.600 176.318 174.700 0.030 0.000 1.054 1020 T CA 1.537 63.650 62.100 0.021 0.000 1.135 1020 T CB -0.217 68.662 68.868 0.018 0.000 0.869 1020 T HN 0.629 nan 8.240 nan 0.000 0.466 1021 E N 0.517 120.735 120.200 0.028 0.000 2.371 1021 E HA 0.076 4.456 4.350 0.050 0.000 0.194 1021 E C 1.989 178.625 176.600 0.060 0.000 1.012 1021 E CA 0.509 56.934 56.400 0.041 0.000 0.860 1021 E CB -0.015 29.702 29.700 0.028 0.000 0.811 1021 E HN 0.574 nan 8.360 nan 0.000 0.502 1022 M N -0.036 119.590 119.600 0.043 0.000 2.388 1022 M HA -0.033 4.477 4.480 0.050 0.000 0.265 1022 M C 2.047 178.401 176.300 0.090 0.000 1.088 1022 M CA 0.537 55.869 55.300 0.053 0.000 1.134 1022 M CB -0.111 32.501 32.600 0.019 0.000 1.384 1022 M HN 0.100 nan 8.290 nan 0.000 0.447 1023 L N 1.033 122.294 121.223 0.064 0.000 1.973 1023 L HA -0.076 4.294 4.340 0.050 0.000 0.208 1023 L C 2.484 179.395 176.870 0.067 0.000 1.073 1023 L CA 1.595 56.469 54.840 0.057 0.000 0.746 1023 L CB -1.052 41.030 42.059 0.039 0.000 0.891 1023 L HN 0.037 nan 8.230 nan 0.000 0.433 1024 V N -0.459 119.495 119.914 0.066 0.000 2.370 1024 V HA -0.378 3.772 4.120 0.050 0.000 0.252 1024 V C 2.548 178.685 176.094 0.073 0.000 1.068 1024 V CA 2.166 64.502 62.300 0.060 0.000 1.061 1024 V CB -1.002 30.856 31.823 0.057 0.000 0.656 1024 V HN 0.662 nan 8.190 nan 0.000 0.455 1025 H N 0.204 119.282 119.070 0.015 0.000 2.326 1025 H HA -0.128 4.461 4.556 0.056 0.000 0.301 1025 H C 2.399 177.736 175.328 0.015 0.000 1.081 1025 H CA 2.020 58.076 56.048 0.014 0.000 1.334 1025 H CB -0.116 29.652 29.762 0.012 0.000 1.385 1025 H HN 0.318 nan 8.280 nan 0.000 0.504 1026 N N 0.091 118.865 118.700 0.125 0.000 2.120 1026 N HA -0.157 4.613 4.740 0.050 0.000 0.188 1026 N C 1.969 177.480 175.510 0.001 0.000 1.024 1026 N CA 1.188 54.278 53.050 0.066 0.000 0.852 1026 N CB -0.232 38.305 38.487 0.084 0.000 1.003 1026 N HN 0.515 nan 8.380 nan 0.000 0.424 1027 A N 1.048 123.874 122.820 0.010 0.000 1.877 1027 A HA -0.176 4.175 4.320 0.050 0.000 0.216 1027 A C 2.166 179.738 177.584 -0.020 0.000 1.186 1027 A CA 1.297 53.337 52.037 0.005 0.000 0.620 1027 A CB -0.680 18.332 19.000 0.020 0.000 0.822 1027 A HN 0.421 nan 8.150 nan 0.000 0.443 1028 Q N -0.107 119.661 119.800 -0.052 0.000 2.077 1028 Q HA -0.207 4.163 4.340 0.050 0.000 0.206 1028 Q C 1.877 177.822 176.000 -0.092 0.000 0.989 1028 Q CA 1.935 57.692 55.803 -0.077 0.000 0.853 1028 Q CB -0.322 28.343 28.738 -0.122 0.000 0.907 1028 Q HN 0.818 nan 8.270 nan 0.000 0.418 1029 N N -0.000 118.617 118.700 -0.139 0.000 2.331 1029 N HA -0.111 4.660 4.740 0.050 0.000 0.180 1029 N C 1.679 177.164 175.510 -0.042 0.000 1.019 1029 N CA 0.313 53.300 53.050 -0.104 0.000 0.881 1029 N CB -0.001 38.403 38.487 -0.138 0.000 0.972 1029 N HN 0.092 nan 8.380 nan 0.000 0.435 1030 L N 1.341 122.549 121.223 -0.025 0.000 2.056 1030 L HA -0.034 4.337 4.340 0.050 0.000 0.207 1030 L C 2.128 179.000 176.870 0.004 0.000 1.078 1030 L CA 1.488 56.327 54.840 -0.001 0.000 0.749 1030 L CB -0.380 41.684 42.059 0.009 0.000 0.901 1030 L HN 0.108 nan 8.230 nan 0.000 0.433 1031 M N -1.333 118.268 119.600 0.002 0.000 2.132 1031 M HA -0.167 4.343 4.480 0.050 0.000 0.263 1031 M C 2.232 178.536 176.300 0.006 0.000 1.065 1031 M CA 1.372 56.679 55.300 0.011 0.000 1.122 1031 M CB -1.385 31.224 32.600 0.015 0.000 1.365 1031 M HN 0.352 nan 8.290 nan 0.000 0.411 1032 Q N 0.305 120.101 119.800 -0.008 0.000 2.135 1032 Q HA -0.097 4.273 4.340 0.050 0.000 0.204 1032 Q C 2.199 178.199 176.000 -0.000 0.000 0.981 1032 Q CA 1.595 57.393 55.803 -0.008 0.000 0.856 1032 Q CB -0.130 28.595 28.738 -0.023 0.000 0.902 1032 Q HN 0.489 nan 8.270 nan 0.000 0.425 1033 S N -0.131 115.569 115.700 -0.000 0.000 2.368 1033 S HA -0.091 4.409 4.470 0.050 0.000 0.224 1033 S C 2.120 176.729 174.600 0.015 0.000 1.029 1033 S CA 1.129 59.332 58.200 0.006 0.000 0.988 1033 S CB -0.182 63.021 63.200 0.005 0.000 0.838 1033 S HN 0.176 nan 8.310 nan 0.000 0.462 1034 V N 3.071 122.997 119.914 0.020 0.000 2.343 1034 V HA -0.207 3.944 4.120 0.050 0.000 0.247 1034 V C 2.401 178.518 176.094 0.038 0.000 1.051 1034 V CA 2.021 64.339 62.300 0.031 0.000 1.036 1034 V CB -0.691 31.152 31.823 0.034 0.000 0.654 1034 V HN 0.585 nan 8.190 nan 0.000 0.451 1035 K N 0.373 120.793 120.400 0.033 0.000 2.296 1035 K HA -0.147 4.203 4.320 0.050 0.000 0.200 1035 K C 1.868 178.488 176.600 0.033 0.000 1.048 1035 K CA 1.584 57.896 56.287 0.041 0.000 0.966 1035 K CB -0.053 32.468 32.500 0.035 0.000 0.754 1035 K HN 0.449 nan 8.250 nan 0.000 0.466 1036 E N 0.342 120.554 120.200 0.019 0.000 2.158 1036 E HA -0.054 4.326 4.350 0.050 0.000 0.191 1036 E C 1.507 178.109 176.600 0.003 0.000 0.982 1036 E CA 1.325 57.729 56.400 0.008 0.000 0.823 1036 E CB 0.213 29.914 29.700 0.003 0.000 0.766 1036 E HN 0.309 nan 8.360 nan 0.000 0.468 1037 T N -0.209 114.354 114.554 0.015 0.000 2.701 1037 T HA -0.107 4.273 4.350 0.050 0.000 0.263 1037 T C 1.750 176.461 174.700 0.018 0.000 1.040 1037 T CA 1.085 63.196 62.100 0.018 0.000 1.147 1037 T CB -0.145 68.743 68.868 0.035 0.000 0.865 1037 T HN -0.006 nan 8.240 nan 0.000 0.426 1038 V N 1.403 121.343 119.914 0.044 0.000 3.330 1038 V HA -0.051 4.099 4.120 0.050 0.000 0.273 1038 V C 2.111 178.172 176.094 -0.055 0.000 1.179 1038 V CA 1.433 63.775 62.300 0.071 0.000 1.174 1038 V CB -0.748 31.143 31.823 0.113 0.000 0.794 1038 V HN 0.373 nan 8.190 nan 0.000 0.527 1039 R N -1.295 119.160 120.500 -0.076 0.000 2.394 1039 R HA 0.157 4.527 4.340 0.050 0.000 0.220 1039 R C 1.616 177.813 176.300 -0.172 0.000 0.887 1039 R CA -0.067 55.954 56.100 -0.132 0.000 1.034 1039 R CB 0.351 30.624 30.300 -0.045 0.000 1.179 1039 R HN 0.367 nan 8.270 nan 0.000 0.561 1040 E N 0.613 120.739 120.200 -0.123 0.000 2.452 1040 E HA 0.132 4.512 4.350 0.050 0.000 0.197 1040 E C 1.483 177.992 176.600 -0.150 0.000 1.022 1040 E CA 0.314 56.640 56.400 -0.123 0.000 0.890 1040 E CB 0.759 30.419 29.700 -0.066 0.000 0.918 1040 E HN 0.225 nan 8.360 nan 0.000 0.496 1041 A N 1.587 124.319 122.820 -0.147 0.000 1.930 1041 A HA -0.167 4.184 4.320 0.050 0.000 0.217 1041 A C 2.120 179.492 177.584 -0.354 0.000 1.175 1041 A CA 1.191 53.178 52.037 -0.084 0.000 0.627 1041 A CB -0.202 18.878 19.000 0.133 0.000 0.815 1041 A HN 0.091 nan 8.150 nan 0.000 0.443 1042 E N 0.356 119.996 120.200 -0.933 0.000 2.072 1042 E HA -0.119 4.261 4.350 0.050 0.000 0.191 1042 E C 2.194 178.300 176.600 -0.823 0.000 0.985 1042 E CA 1.126 56.488 56.400 -1.730 0.000 0.801 1042 E CB -0.248 28.270 29.700 -1.970 0.000 0.750 1042 E HN 0.461 nan 8.360 nan 0.000 0.452 1043 A N 1.275 123.813 122.820 -0.470 0.000 1.902 1043 A HA -0.053 4.297 4.320 0.050 0.000 0.217 1043 A C 2.275 179.741 177.584 -0.196 0.000 1.181 1043 A CA 1.827 53.704 52.037 -0.266 0.000 0.623 1043 A CB -0.556 18.342 19.000 -0.170 0.000 0.818 1043 A HN 0.312 nan 8.150 nan 0.000 0.443 1044 A N -0.985 121.731 122.820 -0.172 0.000 2.252 1044 A HA 0.251 4.601 4.320 0.050 0.000 0.207 1044 A C 1.910 179.456 177.584 -0.064 0.000 1.194 1044 A CA 1.098 53.081 52.037 -0.090 0.000 0.809 1044 A CB -0.444 18.526 19.000 -0.049 0.000 0.814 1044 A HN 0.351 nan 8.150 nan 0.000 0.482 1045 S N -0.282 115.345 115.700 -0.122 0.000 2.524 1045 S HA 0.108 4.608 4.470 0.050 0.000 0.216 1045 S C 1.642 176.225 174.600 -0.027 0.000 0.987 1045 S CA 0.056 58.240 58.200 -0.027 0.000 0.909 1045 S CB -0.176 63.036 63.200 0.020 0.000 0.781 1045 S HN 0.559 nan 8.310 nan 0.000 0.521 1046 I N 2.038 122.567 120.570 -0.068 0.000 2.163 1046 I HA -0.055 4.145 4.170 0.050 0.000 0.240 1046 I C 0.830 176.935 176.117 -0.020 0.000 1.081 1046 I CA 1.045 62.319 61.300 -0.043 0.000 1.353 1046 I CB -0.649 37.316 38.000 -0.059 0.000 1.054 1046 I HN 0.259 nan 8.210 nan 0.000 0.407 1047 K N 2.928 123.316 120.400 -0.020 0.000 2.299 1047 K HA 0.438 4.788 4.320 0.050 0.000 0.268 1047 K C -0.682 175.917 176.600 -0.001 0.000 1.075 1047 K CA -0.187 56.094 56.287 -0.009 0.000 0.936 1047 K CB 1.819 34.312 32.500 -0.011 0.000 1.228 1047 K HN 0.059 nan 8.250 nan 0.000 0.454 1048 I N 3.602 124.174 120.570 0.004 0.000 2.354 1048 I HA 0.220 4.421 4.170 0.050 0.000 0.292 1048 I C 1.720 177.844 176.117 0.012 0.000 0.989 1048 I CA -0.697 60.609 61.300 0.011 0.000 1.188 1048 I CB 1.755 39.763 38.000 0.012 0.000 1.342 1048 I HN 0.623 nan 8.210 nan 0.000 0.457 1049 R N 2.330 122.839 120.500 0.016 0.000 2.094 1049 R HA -0.131 4.239 4.340 0.050 0.000 0.239 1049 R C 0.573 176.882 176.300 0.015 0.000 1.137 1049 R CA 1.399 57.508 56.100 0.015 0.000 0.943 1049 R CB 0.130 30.442 30.300 0.019 0.000 0.850 1049 R HN 0.649 nan 8.270 nan 0.000 0.433 1050 T N -1.360 113.205 114.554 0.019 0.000 2.952 1050 T HA 0.079 4.459 4.350 0.050 0.000 0.305 1050 T C -0.597 174.112 174.700 0.016 0.000 1.064 1050 T CA -0.837 61.273 62.100 0.017 0.000 1.008 1050 T CB 1.757 70.637 68.868 0.020 0.000 1.078 1050 T HN -0.043 nan 8.240 nan 0.000 0.459 1051 D N 2.670 123.075 120.400 0.009 0.000 2.363 1051 D HA 0.181 4.851 4.640 0.050 0.000 0.220 1051 D C 1.782 178.084 176.300 0.002 0.000 0.994 1051 D CA 0.852 54.852 54.000 0.001 0.000 0.890 1051 D CB 0.212 41.010 40.800 -0.003 0.000 0.906 1051 D HN 0.640 nan 8.370 nan 0.000 0.530 1052 A N 0.068 122.896 122.820 0.014 0.000 1.898 1052 A HA 0.250 4.600 4.320 0.050 0.000 0.214 1052 A C 1.735 179.344 177.584 0.042 0.000 1.183 1052 A CA 1.180 53.230 52.037 0.022 0.000 0.622 1052 A CB -0.824 18.189 19.000 0.021 0.000 0.824 1052 A HN 0.277 nan 8.150 nan 0.000 0.444 1053 G N -1.175 107.658 108.800 0.054 0.000 2.393 1053 G HA2 0.272 4.262 3.960 0.050 0.000 0.268 1053 G HA3 0.272 4.262 3.960 0.050 0.000 0.268 1053 G C 0.002 174.994 174.900 0.152 0.000 1.472 1053 G CA -0.297 44.861 45.100 0.097 0.000 1.059 1053 G HN 0.183 nan 8.290 nan 0.000 0.555 1054 F N -0.035 119.915 119.950 0.000 0.000 2.450 1054 F HA 0.509 5.064 4.527 0.046 0.000 0.339 1054 F C 0.600 176.402 175.800 0.004 0.000 1.146 1054 F CA 0.023 58.021 58.000 -0.003 0.000 1.267 1054 F CB 1.364 40.362 39.000 -0.004 0.000 1.178 1054 F HN 0.274 nan 8.300 nan 0.000 0.585 1055 T N 5.256 119.301 114.554 -0.848 0.000 3.097 1055 T HA 0.443 4.823 4.350 0.050 0.000 0.332 1055 T C -0.939 173.310 174.700 -0.751 0.000 1.269 1055 T CA -0.674 61.103 62.100 -0.539 0.000 1.076 1055 T CB 1.262 69.950 68.868 -0.300 0.000 1.209 1055 T HN 0.409 nan 8.240 nan 0.000 0.474 1056 L N 1.904 122.867 121.223 -0.435 0.000 2.334 1056 L HA 0.634 5.005 4.340 0.050 0.000 0.272 1056 L C 0.446 176.989 176.870 -0.545 0.000 1.020 1056 L CA -1.097 53.428 54.840 -0.526 0.000 0.812 1056 L CB 1.709 43.438 42.059 -0.549 0.000 1.264 1056 L HN 0.448 nan 8.230 nan 0.000 0.439 1057 R N 1.364 121.513 120.500 -0.584 0.000 2.216 1057 R HA 0.176 4.546 4.340 0.050 0.000 0.332 1057 R C -1.513 174.396 176.300 -0.651 0.000 1.056 1057 R CA -0.286 55.555 56.100 -0.432 0.000 0.901 1057 R CB 0.452 30.595 30.300 -0.262 0.000 1.039 1057 R HN 0.447 nan 8.270 nan 0.000 0.456 1058 W N 5.140 126.369 121.300 -0.118 0.000 2.243 1058 W HA 0.335 5.019 4.660 0.040 0.000 0.331 1058 W C -0.859 175.770 176.519 0.184 0.000 0.895 1058 W CA -0.590 56.676 57.345 -0.133 0.000 1.580 1058 W CB 1.196 30.457 29.460 -0.332 0.000 1.568 1058 W HN 0.120 nan 8.180 nan 0.000 0.372 1059 V N 4.632 124.778 119.914 0.388 0.000 2.378 1059 V HA 0.388 4.538 4.120 0.050 0.000 0.288 1059 V C 0.431 176.754 176.094 0.382 0.000 1.016 1059 V CA -1.241 61.261 62.300 0.337 0.000 0.840 1059 V CB 0.939 32.851 31.823 0.147 0.000 0.994 1059 V HN 0.196 nan 8.190 nan 0.000 0.431 1060 R N 3.576 124.226 120.500 0.248 0.000 2.623 1060 R HA 0.256 4.626 4.340 0.050 0.000 0.271 1060 R C 0.147 176.423 176.300 -0.039 0.000 1.043 1060 R CA 0.005 56.062 56.100 -0.073 0.000 1.083 1060 R CB 0.592 30.747 30.300 -0.242 0.000 0.974 1060 R HN 0.609 nan 8.270 nan 0.000 0.436 1061 K N 0.000 120.346 120.400 -0.090 0.000 2.780 1061 K HA 0.000 4.350 4.320 0.050 0.000 0.191 1061 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 1061 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 1061 K HN 0.000 nan 8.250 nan 0.000 0.543