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 3h2u_1_C DATA FIRST_RESID 883 DATA SEQUENCE EEFPEQXXXE VINQPMMMAA RQLHDEARKW SSKGNDIIAA AKRMALLMAE DATA SEQUENCE MSRLVRGGSG TKRALIQCAK DIAKASDEVT RLAKEVAKQC TDKRIRTNLL DATA SEQUENCE QVCERIPTIS TQLKILSTVK ATMLGRTNIS DEESEQATEM LVHNAQNLMQ DATA SEQUENCE SVKETVREAE AASIKIRXXX XFTLRWVRKT P 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 883 E HA 0.000 nan 4.350 nan 0.000 0.291 883 E C 0.000 176.716 176.600 0.193 0.000 1.382 883 E CA 0.000 56.475 56.400 0.125 0.000 0.976 883 E CB 0.000 29.769 29.700 0.115 0.000 0.812 884 E N -0.087 120.243 120.200 0.217 0.000 2.383 884 E HA 0.442 4.792 4.350 0.000 0.000 0.275 884 E C -1.745 174.991 176.600 0.226 0.000 0.918 884 E CA -0.708 55.864 56.400 0.286 0.000 0.764 884 E CB 1.910 31.688 29.700 0.130 0.000 1.252 884 E HN 0.385 nan 8.360 nan 0.000 0.449 885 F N 4.132 124.192 119.950 0.182 0.000 2.334 885 F HA 0.307 4.834 4.527 0.000 0.000 0.367 885 F C -1.629 174.186 175.800 0.026 0.000 1.115 885 F CA -1.697 56.322 58.000 0.031 0.000 1.116 885 F CB 1.118 40.159 39.000 0.069 0.000 1.230 885 F HN 0.001 nan 8.300 nan 0.000 0.484 886 P HA 0.047 nan 4.420 nan 0.000 0.270 886 P C -0.993 176.368 177.300 0.102 0.000 1.242 886 P CA -0.269 62.862 63.100 0.052 0.000 0.768 886 P CB 0.522 32.200 31.700 -0.037 0.000 0.820 887 E N 2.545 122.800 120.200 0.091 0.000 2.373 887 E HA 0.284 4.634 4.350 0.000 0.000 0.267 887 E C 0.272 176.904 176.600 0.053 0.000 1.032 887 E CA -0.492 55.957 56.400 0.081 0.000 0.889 887 E CB 0.278 30.014 29.700 0.061 0.000 0.984 887 E HN 0.403 nan 8.360 nan 0.000 0.425 893 V N 4.449 124.369 119.914 0.011 0.000 2.304 893 V HA 0.578 4.698 4.120 0.000 0.000 0.262 893 V C 0.324 176.427 176.094 0.015 0.000 1.061 893 V CA -0.197 62.110 62.300 0.011 0.000 0.872 893 V CB -0.143 31.685 31.823 0.009 0.000 1.077 893 V HN 0.481 nan 8.190 nan 0.000 0.480 894 I N 1.986 122.567 120.570 0.018 0.000 3.279 894 I HA 0.641 4.811 4.170 0.000 0.000 0.315 894 I C -0.788 175.341 176.117 0.020 0.000 1.225 894 I CA -1.263 60.050 61.300 0.022 0.000 0.947 894 I CB 2.558 40.576 38.000 0.030 0.000 1.293 894 I HN 0.327 nan 8.210 nan 0.000 0.468 895 N N 1.256 119.969 118.700 0.022 0.000 2.426 895 N HA 0.304 5.044 4.740 0.000 0.000 0.257 895 N C 0.246 175.767 175.510 0.019 0.000 1.002 895 N CA -0.316 52.746 53.050 0.019 0.000 0.942 895 N CB 1.529 40.027 38.487 0.019 0.000 1.112 895 N HN 0.666 nan 8.380 nan 0.000 0.499 896 Q N 3.074 122.885 119.800 0.017 0.000 2.079 896 Q HA -0.002 4.338 4.340 0.000 0.000 0.200 896 Q C -0.940 175.065 176.000 0.008 0.000 0.974 896 Q CA 1.473 57.285 55.803 0.015 0.000 0.840 896 Q CB -0.310 28.437 28.738 0.014 0.000 0.898 896 Q HN 0.630 nan 8.270 nan 0.000 0.430 897 P HA -0.138 nan 4.420 nan 0.000 0.218 897 P C 0.928 178.226 177.300 -0.003 0.000 1.149 897 P CA 1.292 64.394 63.100 0.004 0.000 0.817 897 P CB 0.056 31.764 31.700 0.013 0.000 0.785 898 M N -2.196 117.405 119.600 0.002 0.000 2.123 898 M HA -0.080 4.400 4.480 0.000 0.000 0.263 898 M C 2.061 178.352 176.300 -0.015 0.000 1.069 898 M CA 1.606 56.905 55.300 -0.002 0.000 1.133 898 M CB -0.480 32.125 32.600 0.010 0.000 1.356 898 M HN -0.078 nan 8.290 nan 0.000 0.415 899 M N -0.119 119.478 119.600 -0.005 0.000 2.374 899 M HA -0.143 4.337 4.480 0.000 0.000 0.264 899 M C 1.894 178.149 176.300 -0.076 0.000 1.067 899 M CA 1.602 56.896 55.300 -0.011 0.000 1.103 899 M CB -0.238 32.386 32.600 0.039 0.000 1.402 899 M HN 0.193 nan 8.290 nan 0.000 0.444 900 M N -0.409 119.159 119.600 -0.053 0.000 2.193 900 M HA 0.135 4.615 4.480 0.000 0.000 0.265 900 M C 1.972 178.220 176.300 -0.086 0.000 1.071 900 M CA 1.853 57.114 55.300 -0.065 0.000 1.140 900 M CB -0.668 31.914 32.600 -0.030 0.000 1.369 900 M HN 0.263 nan 8.290 nan 0.000 0.423 901 A N -0.295 122.485 122.820 -0.066 0.000 1.969 901 A HA 0.115 4.435 4.320 0.000 0.000 0.218 901 A C 2.313 179.843 177.584 -0.089 0.000 1.169 901 A CA 1.724 53.725 52.037 -0.061 0.000 0.635 901 A CB -1.284 17.692 19.000 -0.041 0.000 0.810 901 A HN 0.596 nan 8.150 nan 0.000 0.445 902 A N -0.017 122.730 122.820 -0.122 0.000 1.877 902 A HA -0.152 4.168 4.320 0.000 0.000 0.216 902 A C 2.205 179.580 177.584 -0.349 0.000 1.186 902 A CA 1.827 53.757 52.037 -0.179 0.000 0.620 902 A CB -0.500 18.403 19.000 -0.162 0.000 0.822 902 A HN 0.529 nan 8.150 nan 0.000 0.443 903 R N -0.729 119.489 120.500 -0.470 0.000 2.091 903 R HA -0.226 4.114 4.340 0.000 0.000 0.238 903 R C 2.320 178.488 176.300 -0.221 0.000 1.136 903 R CA 2.051 57.831 56.100 -0.533 0.000 0.959 903 R CB -0.356 29.730 30.300 -0.357 0.000 0.856 903 R HN 0.556 nan 8.270 nan 0.000 0.437 904 Q N -0.024 119.694 119.800 -0.136 0.000 2.045 904 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 904 Q C 1.898 177.875 176.000 -0.039 0.000 0.991 904 Q CA 1.792 57.555 55.803 -0.067 0.000 0.851 904 Q CB -0.389 28.321 28.738 -0.047 0.000 0.911 904 Q HN 0.245 nan 8.270 nan 0.000 0.418 905 L N 0.073 121.276 121.223 -0.033 0.000 1.989 905 L HA -0.236 4.104 4.340 0.000 0.000 0.211 905 L C 2.240 179.137 176.870 0.046 0.000 1.071 905 L CA 2.120 56.969 54.840 0.016 0.000 0.749 905 L CB -1.155 40.919 42.059 0.024 0.000 0.890 905 L HN 0.490 nan 8.230 nan 0.000 0.431 906 H N -0.798 118.229 119.070 -0.071 0.000 2.319 906 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 906 H C 1.653 176.998 175.328 0.028 0.000 1.097 906 H CA 2.005 58.054 56.048 0.002 0.000 1.285 906 H CB 0.230 29.977 29.762 -0.025 0.000 1.368 906 H HN 0.391 nan 8.280 nan 0.000 0.495 907 D N 0.094 120.446 120.400 -0.079 0.000 2.144 907 D HA -0.141 4.499 4.640 0.000 0.000 0.199 907 D C 2.231 178.468 176.300 -0.104 0.000 0.984 907 D CA 1.178 55.114 54.000 -0.107 0.000 0.834 907 D CB -0.256 40.519 40.800 -0.043 0.000 0.955 907 D HN 0.489 nan 8.370 nan 0.000 0.465 908 E N 1.021 121.199 120.200 -0.038 0.000 2.028 908 E HA -0.072 4.278 4.350 0.000 0.000 0.191 908 E C 1.897 178.534 176.600 0.062 0.000 0.988 908 E CA 1.583 57.995 56.400 0.020 0.000 0.799 908 E CB -0.379 29.369 29.700 0.081 0.000 0.755 908 E HN 0.109 nan 8.360 nan 0.000 0.447 909 A N 1.093 123.967 122.820 0.090 0.000 2.015 909 A HA -0.169 4.151 4.320 0.000 0.000 0.219 909 A C 2.164 179.791 177.584 0.071 0.000 1.163 909 A CA 1.632 53.780 52.037 0.185 0.000 0.646 909 A CB -0.746 18.339 19.000 0.142 0.000 0.806 909 A HN 0.385 nan 8.150 nan 0.000 0.448 910 R N 0.326 120.745 120.500 -0.135 0.000 2.316 910 R HA -0.025 4.315 4.340 0.000 0.000 0.202 910 R C 1.094 177.274 176.300 -0.200 0.000 1.029 910 R CA 1.373 57.344 56.100 -0.215 0.000 1.018 910 R CB -0.298 29.711 30.300 -0.485 0.000 0.888 910 R HN 0.486 nan 8.270 nan 0.000 0.471 911 K N -0.563 119.644 120.400 -0.321 0.000 2.400 911 K HA 0.071 4.391 4.320 0.000 0.000 0.194 911 K C -0.318 175.937 176.600 -0.574 0.000 1.033 911 K CA 0.270 56.255 56.287 -0.503 0.000 1.021 911 K CB 0.105 32.173 32.500 -0.719 0.000 0.808 911 K HN 0.121 nan 8.250 nan 0.000 0.505 912 W N 0.959 122.279 121.300 0.033 0.000 2.509 912 W HA 0.358 5.018 4.660 -0.000 0.000 0.351 912 W C 0.249 176.761 176.519 -0.011 0.000 1.107 912 W CA -1.203 56.164 57.345 0.037 0.000 1.264 912 W CB 1.254 30.750 29.460 0.060 0.000 1.312 912 W HN -0.264 nan 8.180 nan 0.000 0.608 913 S N 0.302 116.177 115.700 0.292 0.000 2.480 913 S HA 0.163 4.633 4.470 0.000 0.000 0.286 913 S C 0.785 175.411 174.600 0.043 0.000 1.180 913 S CA -0.545 57.726 58.200 0.120 0.000 1.075 913 S CB 0.891 64.144 63.200 0.088 0.000 0.996 913 S HN 0.455 nan 8.310 nan 0.000 0.487 914 S N 3.442 119.150 115.700 0.014 0.000 2.481 914 S HA 0.056 4.526 4.470 0.000 0.000 0.231 914 S C 0.788 175.340 174.600 -0.080 0.000 0.996 914 S CA 0.326 58.502 58.200 -0.040 0.000 0.942 914 S CB -0.038 63.156 63.200 -0.010 0.000 0.768 914 S HN 0.573 nan 8.310 nan 0.000 0.520 915 K N 1.651 122.017 120.400 -0.057 0.000 2.466 915 K HA 0.038 4.358 4.320 0.000 0.000 0.278 915 K C 1.277 177.802 176.600 -0.124 0.000 1.048 915 K CA 0.822 57.068 56.287 -0.068 0.000 1.088 915 K CB -0.021 32.456 32.500 -0.039 0.000 0.884 915 K HN 0.388 nan 8.250 nan 0.000 0.478 916 G N 3.203 111.925 108.800 -0.129 0.000 2.186 916 G HA2 -0.300 3.660 3.960 0.000 0.000 0.266 916 G HA3 -0.300 3.660 3.960 0.000 0.000 0.266 916 G C 0.209 174.952 174.900 -0.262 0.000 0.982 916 G CA 0.645 45.638 45.100 -0.177 0.000 0.670 916 G HN 0.645 nan 8.290 nan 0.000 0.533 917 N N 0.325 118.868 118.700 -0.262 0.000 2.682 917 N HA 0.366 5.106 4.740 0.000 0.000 0.252 917 N C 0.432 175.812 175.510 -0.216 0.000 1.081 917 N CA -0.396 52.440 53.050 -0.356 0.000 0.844 917 N CB 1.119 39.251 38.487 -0.591 0.000 1.167 917 N HN -0.024 nan 8.380 nan 0.000 0.523 918 D N 2.423 122.742 120.400 -0.135 0.000 2.144 918 D HA 0.034 4.674 4.640 0.000 0.000 0.200 918 D C 1.805 178.083 176.300 -0.037 0.000 0.978 918 D CA 0.675 54.645 54.000 -0.051 0.000 0.833 918 D CB 0.462 41.269 40.800 0.011 0.000 0.961 918 D HN 0.598 nan 8.370 nan 0.000 0.470 919 I N 0.482 121.021 120.570 -0.052 0.000 2.394 919 I HA -0.197 3.973 4.170 0.000 0.000 0.251 919 I C 1.973 178.077 176.117 -0.022 0.000 1.136 919 I CA 0.434 61.724 61.300 -0.017 0.000 1.425 919 I CB 0.131 38.142 38.000 0.018 0.000 1.079 919 I HN 0.030 nan 8.210 nan 0.000 0.425 920 I N 0.586 121.100 120.570 -0.093 0.000 2.406 920 I HA -0.143 4.027 4.170 0.000 0.000 0.249 920 I C 2.770 178.898 176.117 0.020 0.000 1.122 920 I CA 1.193 62.477 61.300 -0.026 0.000 1.431 920 I CB -1.078 36.871 38.000 -0.085 0.000 1.087 920 I HN 0.120 nan 8.210 nan 0.000 0.424 921 A N 1.041 123.856 122.820 -0.008 0.000 1.855 921 A HA -0.134 4.186 4.320 0.000 0.000 0.215 921 A C 2.596 180.201 177.584 0.034 0.000 1.191 921 A CA 1.978 54.025 52.037 0.016 0.000 0.613 921 A CB -0.909 18.089 19.000 -0.002 0.000 0.829 921 A HN 0.377 nan 8.150 nan 0.000 0.442 922 A N 0.006 122.841 122.820 0.025 0.000 1.873 922 A HA 0.011 4.331 4.320 0.000 0.000 0.218 922 A C 2.549 180.164 177.584 0.051 0.000 1.193 922 A CA 2.772 54.829 52.037 0.034 0.000 0.629 922 A CB -1.254 17.763 19.000 0.028 0.000 0.826 922 A HN 1.230 nan 8.150 nan 0.000 0.447 923 A N -0.585 122.271 122.820 0.060 0.000 1.940 923 A HA -0.191 4.129 4.320 0.000 0.000 0.219 923 A C 2.109 179.756 177.584 0.105 0.000 1.176 923 A CA 1.946 54.031 52.037 0.080 0.000 0.631 923 A CB -0.442 18.613 19.000 0.093 0.000 0.814 923 A HN 0.597 nan 8.150 nan 0.000 0.446 924 K N -0.797 119.674 120.400 0.117 0.000 2.057 924 K HA -0.080 4.240 4.320 0.000 0.000 0.206 924 K C 2.327 179.017 176.600 0.150 0.000 1.050 924 K CA 1.253 57.643 56.287 0.172 0.000 0.935 924 K CB -0.170 32.424 32.500 0.158 0.000 0.715 924 K HN 0.372 nan 8.250 nan 0.000 0.439 925 R N 0.475 121.034 120.500 0.099 0.000 2.081 925 R HA -0.049 4.291 4.340 0.000 0.000 0.235 925 R C 2.352 178.698 176.300 0.078 0.000 1.131 925 R CA 1.564 57.709 56.100 0.076 0.000 0.960 925 R CB -0.173 30.159 30.300 0.052 0.000 0.856 925 R HN 0.216 nan 8.270 nan 0.000 0.436 926 M N -0.415 119.231 119.600 0.075 0.000 2.159 926 M HA -0.130 4.350 4.480 0.000 0.000 0.263 926 M C 2.479 178.823 176.300 0.073 0.000 1.063 926 M CA 1.646 56.984 55.300 0.064 0.000 1.110 926 M CB -0.275 32.356 32.600 0.053 0.000 1.374 926 M HN 0.229 nan 8.290 nan 0.000 0.411 927 A N 0.398 123.281 122.820 0.105 0.000 1.877 927 A HA -0.135 4.185 4.320 0.000 0.000 0.216 927 A C 1.977 179.651 177.584 0.151 0.000 1.186 927 A CA 1.313 53.418 52.037 0.113 0.000 0.620 927 A CB -0.684 18.434 19.000 0.196 0.000 0.822 927 A HN 0.338 nan 8.150 nan 0.000 0.443 928 L N -0.467 120.854 121.223 0.163 0.000 2.131 928 L HA -0.054 4.286 4.340 0.000 0.000 0.210 928 L C 2.375 179.297 176.870 0.086 0.000 1.092 928 L CA 1.285 56.202 54.840 0.129 0.000 0.759 928 L CB -0.970 41.137 42.059 0.080 0.000 0.903 928 L HN 0.372 nan 8.230 nan 0.000 0.435 929 L N -2.082 119.184 121.223 0.071 0.000 2.131 929 L HA -0.159 4.181 4.340 0.000 0.000 0.206 929 L C 2.312 179.211 176.870 0.049 0.000 1.087 929 L CA 0.572 55.442 54.840 0.049 0.000 0.767 929 L CB -0.249 41.834 42.059 0.040 0.000 0.917 929 L HN 0.274 nan 8.230 nan 0.000 0.441 930 M N -0.235 119.398 119.600 0.055 0.000 2.394 930 M HA -0.014 4.466 4.480 0.000 0.000 0.264 930 M C 2.067 178.400 176.300 0.054 0.000 1.073 930 M CA 1.548 56.873 55.300 0.041 0.000 1.111 930 M CB -0.297 32.318 32.600 0.024 0.000 1.401 930 M HN 0.134 nan 8.290 nan 0.000 0.448 931 A N -0.609 122.271 122.820 0.099 0.000 1.929 931 A HA -0.125 4.195 4.320 0.000 0.000 0.216 931 A C 2.154 179.787 177.584 0.082 0.000 1.176 931 A CA 1.623 53.745 52.037 0.142 0.000 0.628 931 A CB -0.755 18.419 19.000 0.290 0.000 0.816 931 A HN 0.619 nan 8.150 nan 0.000 0.444 932 E N -0.632 119.604 120.200 0.060 0.000 2.031 932 E HA -0.205 4.145 4.350 0.000 0.000 0.193 932 E C 2.040 178.659 176.600 0.031 0.000 0.994 932 E CA 1.307 57.728 56.400 0.035 0.000 0.800 932 E CB -0.215 29.501 29.700 0.027 0.000 0.752 932 E HN 0.614 nan 8.360 nan 0.000 0.447 933 M N 0.545 120.164 119.600 0.032 0.000 2.144 933 M HA -0.199 4.281 4.480 0.000 0.000 0.260 933 M C 2.416 178.731 176.300 0.025 0.000 1.067 933 M CA 1.746 57.061 55.300 0.025 0.000 1.095 933 M CB -0.148 32.465 32.600 0.023 0.000 1.365 933 M HN 0.082 nan 8.290 nan 0.000 0.406 934 S N -0.384 115.335 115.700 0.031 0.000 2.469 934 S HA -0.137 4.333 4.470 0.000 0.000 0.238 934 S C 1.747 176.364 174.600 0.028 0.000 0.998 934 S CA 1.151 59.369 58.200 0.030 0.000 0.957 934 S CB -0.165 63.059 63.200 0.039 0.000 0.764 934 S HN 0.560 nan 8.310 nan 0.000 0.514 935 R N -0.460 120.056 120.500 0.027 0.000 2.123 935 R HA 0.387 4.727 4.340 0.000 0.000 0.209 935 R C 2.281 178.590 176.300 0.016 0.000 1.078 935 R CA 0.667 56.779 56.100 0.020 0.000 1.028 935 R CB -0.243 30.068 30.300 0.018 0.000 0.939 935 R HN 0.359 nan 8.270 nan 0.000 0.463 936 L N 0.214 121.447 121.223 0.016 0.000 2.046 936 L HA -0.149 4.191 4.340 0.000 0.000 0.208 936 L C 2.261 179.138 176.870 0.013 0.000 1.077 936 L CA 0.933 55.781 54.840 0.013 0.000 0.747 936 L CB -0.373 41.694 42.059 0.013 0.000 0.896 936 L HN 0.057 nan 8.230 nan 0.000 0.432 937 V N -0.052 119.871 119.914 0.015 0.000 2.688 937 V HA -0.214 3.906 4.120 0.000 0.000 0.256 937 V C 2.255 178.357 176.094 0.013 0.000 1.084 937 V CA 1.372 63.681 62.300 0.014 0.000 1.103 937 V CB -0.601 31.232 31.823 0.016 0.000 0.688 937 V HN 0.372 nan 8.190 nan 0.000 0.480 938 R N 0.148 120.656 120.500 0.013 0.000 2.325 938 R HA 0.254 4.594 4.340 0.000 0.000 0.214 938 R C 0.973 177.278 176.300 0.009 0.000 0.961 938 R CA 0.695 56.802 56.100 0.011 0.000 1.086 938 R CB -0.767 29.540 30.300 0.012 0.000 1.037 938 R HN 0.592 nan 8.270 nan 0.000 0.493 939 G N -0.634 108.171 108.800 0.009 0.000 2.828 939 G HA2 0.040 4.000 3.960 0.000 0.000 0.463 939 G HA3 0.040 4.000 3.960 0.000 0.000 0.463 939 G C 0.004 174.908 174.900 0.007 0.000 1.394 939 G CA -0.346 44.759 45.100 0.008 0.000 0.862 939 G HN 0.634 nan 8.290 nan 0.000 0.540 940 G N -1.995 106.808 108.800 0.006 0.000 2.362 940 G HA2 0.547 4.507 3.960 0.000 0.000 0.288 940 G HA3 0.547 4.507 3.960 0.000 0.000 0.288 940 G C -0.242 174.661 174.900 0.004 0.000 1.305 940 G CA 0.666 45.769 45.100 0.005 0.000 0.910 940 G HN 2.221 nan 8.290 nan 0.000 0.518 941 S N -0.174 115.527 115.700 0.003 0.000 2.452 941 S HA 0.539 5.009 4.470 0.000 0.000 0.284 941 S C 1.415 176.017 174.600 0.003 0.000 1.171 941 S CA 1.342 59.543 58.200 0.003 0.000 1.064 941 S CB 0.336 63.537 63.200 0.002 0.000 0.967 941 S HN 2.669 nan 8.310 nan 0.000 0.484 942 G N 3.611 112.413 108.800 0.003 0.000 2.162 942 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 942 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 942 G C 0.951 175.853 174.900 0.004 0.000 0.976 942 G CA 1.181 46.283 45.100 0.003 0.000 0.655 942 G HN 1.208 nan 8.290 nan 0.000 0.533 943 T N -1.143 113.414 114.554 0.005 0.000 2.833 943 T HA -0.065 4.285 4.350 0.000 0.000 0.269 943 T C 2.078 176.782 174.700 0.007 0.000 1.054 943 T CA 1.992 64.096 62.100 0.006 0.000 1.135 943 T CB -0.125 68.747 68.868 0.007 0.000 0.869 943 T HN 0.751 nan 8.240 nan 0.000 0.466 944 K N 1.136 121.539 120.400 0.006 0.000 1.978 944 K HA -0.120 4.200 4.320 0.000 0.000 0.214 944 K C 2.730 179.334 176.600 0.006 0.000 1.049 944 K CA 1.100 57.391 56.287 0.006 0.000 0.939 944 K CB -0.235 32.269 32.500 0.005 0.000 0.721 944 K HN 0.167 nan 8.250 nan 0.000 0.441 945 R N -0.019 120.484 120.500 0.006 0.000 2.096 945 R HA -0.103 4.237 4.340 0.000 0.000 0.235 945 R C 2.408 178.712 176.300 0.006 0.000 1.127 945 R CA 1.362 57.465 56.100 0.005 0.000 0.968 945 R CB -0.407 29.895 30.300 0.004 0.000 0.861 945 R HN 0.445 nan 8.270 nan 0.000 0.440 946 A N 0.988 123.812 122.820 0.006 0.000 1.897 946 A HA -0.127 4.193 4.320 0.000 0.000 0.215 946 A C 2.058 179.647 177.584 0.009 0.000 1.181 946 A CA 0.758 52.800 52.037 0.007 0.000 0.620 946 A CB -0.406 18.598 19.000 0.006 0.000 0.821 946 A HN 0.225 nan 8.150 nan 0.000 0.443 947 L N 0.027 121.255 121.223 0.009 0.000 2.079 947 L HA -0.117 4.223 4.340 0.000 0.000 0.210 947 L C 2.136 179.012 176.870 0.011 0.000 1.081 947 L CA 1.716 56.562 54.840 0.011 0.000 0.752 947 L CB -0.503 41.562 42.059 0.011 0.000 0.896 947 L HN 0.418 nan 8.230 nan 0.000 0.433 948 I N -1.007 119.568 120.570 0.009 0.000 2.202 948 I HA -0.282 3.888 4.170 0.000 0.000 0.242 948 I C 2.528 178.651 176.117 0.009 0.000 1.091 948 I CA 1.260 62.565 61.300 0.009 0.000 1.368 948 I CB -0.245 37.760 38.000 0.008 0.000 1.058 948 I HN 0.354 nan 8.210 nan 0.000 0.410 949 Q N 0.198 120.003 119.800 0.008 0.000 2.046 949 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 949 Q C 2.389 178.395 176.000 0.010 0.000 0.975 949 Q CA 1.938 57.746 55.803 0.008 0.000 0.836 949 Q CB -0.904 27.838 28.738 0.008 0.000 0.896 949 Q HN 0.581 nan 8.270 nan 0.000 0.428 950 C N -0.048 119.259 119.300 0.011 0.000 2.363 950 C HA -0.235 4.225 4.460 0.000 0.000 0.274 950 C C 2.668 177.667 174.990 0.014 0.000 1.183 950 C CA 1.662 60.688 59.018 0.014 0.000 1.771 950 C CB -1.414 26.335 27.740 0.015 0.000 2.059 950 C HN 0.635 nan 8.230 nan 0.000 0.455 951 A N -0.651 122.177 122.820 0.013 0.000 2.067 951 A HA -0.104 4.216 4.320 0.000 0.000 0.219 951 A C 2.219 179.810 177.584 0.011 0.000 1.158 951 A CA 1.499 53.544 52.037 0.012 0.000 0.661 951 A CB -0.496 18.512 19.000 0.012 0.000 0.801 951 A HN 0.791 nan 8.150 nan 0.000 0.452 952 K N -0.266 120.140 120.400 0.010 0.000 2.062 952 K HA -0.093 4.227 4.320 0.000 0.000 0.205 952 K C 1.244 177.850 176.600 0.010 0.000 1.051 952 K CA 1.249 57.541 56.287 0.009 0.000 0.941 952 K CB -0.180 32.325 32.500 0.008 0.000 0.719 952 K HN 0.398 nan 8.250 nan 0.000 0.440 953 D N 1.398 121.805 120.400 0.012 0.000 2.077 953 D HA -0.142 4.498 4.640 0.000 0.000 0.193 953 D C 1.967 178.277 176.300 0.015 0.000 0.989 953 D CA 1.077 55.084 54.000 0.013 0.000 0.831 953 D CB -0.436 40.373 40.800 0.015 0.000 0.979 953 D HN 0.088 nan 8.370 nan 0.000 0.449 954 I N 1.339 121.919 120.570 0.017 0.000 2.236 954 I HA -0.337 3.833 4.170 0.000 0.000 0.249 954 I C 2.414 178.540 176.117 0.015 0.000 1.102 954 I CA 1.320 62.631 61.300 0.019 0.000 1.365 954 I CB -0.209 37.802 38.000 0.018 0.000 1.051 954 I HN -0.048 nan 8.210 nan 0.000 0.420 955 A N 0.179 123.007 122.820 0.012 0.000 1.930 955 A HA -0.234 4.086 4.320 0.000 0.000 0.217 955 A C 2.399 179.988 177.584 0.009 0.000 1.175 955 A CA 1.623 53.665 52.037 0.009 0.000 0.627 955 A CB -0.454 18.550 19.000 0.008 0.000 0.815 955 A HN 0.336 nan 8.150 nan 0.000 0.443 956 K N -0.331 120.075 120.400 0.010 0.000 2.097 956 K HA -0.093 4.227 4.320 0.000 0.000 0.206 956 K C 2.149 178.756 176.600 0.011 0.000 1.049 956 K CA 1.152 57.444 56.287 0.009 0.000 0.933 956 K CB -0.266 32.239 32.500 0.009 0.000 0.717 956 K HN 0.395 nan 8.250 nan 0.000 0.442 957 A N 0.897 123.726 122.820 0.015 0.000 1.897 957 A HA -0.140 4.180 4.320 0.000 0.000 0.215 957 A C 2.095 179.690 177.584 0.018 0.000 1.181 957 A CA 1.991 54.039 52.037 0.019 0.000 0.620 957 A CB -0.717 18.298 19.000 0.025 0.000 0.821 957 A HN 0.529 nan 8.150 nan 0.000 0.443 958 S N 0.253 115.963 115.700 0.017 0.000 2.399 958 S HA -0.206 4.264 4.470 0.000 0.000 0.231 958 S C 1.408 176.014 174.600 0.010 0.000 1.022 958 S CA 1.519 59.728 58.200 0.015 0.000 0.983 958 S CB -0.527 62.680 63.200 0.012 0.000 0.803 958 S HN 0.497 nan 8.310 nan 0.000 0.480 959 D N 1.573 121.977 120.400 0.007 0.000 2.097 959 D HA -0.091 4.549 4.640 0.000 0.000 0.195 959 D C 2.016 178.315 176.300 -0.001 0.000 0.989 959 D CA 1.382 55.383 54.000 0.001 0.000 0.827 959 D CB -0.537 40.263 40.800 0.000 0.000 0.966 959 D HN 0.637 nan 8.370 nan 0.000 0.456 960 E N 0.250 120.452 120.200 0.004 0.000 2.085 960 E HA -0.149 4.201 4.350 0.000 0.000 0.194 960 E C 2.152 178.756 176.600 0.006 0.000 0.994 960 E CA 0.731 57.133 56.400 0.004 0.000 0.801 960 E CB 0.165 29.872 29.700 0.012 0.000 0.743 960 E HN 0.021 nan 8.360 nan 0.000 0.453 961 V N 0.533 120.455 119.914 0.014 0.000 2.407 961 V HA -0.248 3.872 4.120 0.000 0.000 0.248 961 V C 2.293 178.394 176.094 0.013 0.000 1.055 961 V CA 2.102 64.415 62.300 0.022 0.000 1.049 961 V CB -0.607 31.235 31.823 0.031 0.000 0.662 961 V HN 0.357 nan 8.190 nan 0.000 0.455 962 T N 0.165 114.721 114.554 0.003 0.000 2.668 962 T HA -0.207 4.143 4.350 0.000 0.000 0.262 962 T C 2.004 176.688 174.700 -0.026 0.000 1.045 962 T CA 1.806 63.902 62.100 -0.007 0.000 1.152 962 T CB -0.315 68.549 68.868 -0.007 0.000 0.864 962 T HN 0.527 nan 8.240 nan 0.000 0.419 963 R N 1.112 121.591 120.500 -0.034 0.000 2.113 963 R HA -0.104 4.236 4.340 0.000 0.000 0.244 963 R C 2.314 178.547 176.300 -0.111 0.000 1.142 963 R CA 1.657 57.719 56.100 -0.063 0.000 0.953 963 R CB -0.712 29.557 30.300 -0.052 0.000 0.860 963 R HN 0.363 nan 8.270 nan 0.000 0.438 964 L N 0.375 121.546 121.223 -0.087 0.000 2.141 964 L HA -0.036 4.304 4.340 0.000 0.000 0.209 964 L C 2.833 179.655 176.870 -0.081 0.000 1.094 964 L CA 1.023 55.794 54.840 -0.115 0.000 0.763 964 L CB -0.504 41.576 42.059 0.036 0.000 0.908 964 L HN 0.417 nan 8.230 nan 0.000 0.437 965 A N 0.207 123.014 122.820 -0.023 0.000 1.929 965 A HA -0.173 4.147 4.320 0.000 0.000 0.216 965 A C 2.285 179.855 177.584 -0.023 0.000 1.176 965 A CA 1.305 53.350 52.037 0.012 0.000 0.628 965 A CB -0.221 18.794 19.000 0.024 0.000 0.816 965 A HN 0.288 nan 8.150 nan 0.000 0.444 966 K N -0.424 119.939 120.400 -0.061 0.000 2.217 966 K HA -0.075 4.245 4.320 0.000 0.000 0.202 966 K C 1.788 178.322 176.600 -0.111 0.000 1.051 966 K CA 1.060 57.306 56.287 -0.070 0.000 0.952 966 K CB 0.005 32.466 32.500 -0.066 0.000 0.736 966 K HN 0.351 nan 8.250 nan 0.000 0.453 967 E N 0.611 120.680 120.200 -0.217 0.000 2.028 967 E HA -0.119 4.231 4.350 0.000 0.000 0.190 967 E C 2.181 178.693 176.600 -0.147 0.000 0.984 967 E CA 0.811 57.013 56.400 -0.330 0.000 0.800 967 E CB -0.431 28.741 29.700 -0.879 0.000 0.758 967 E HN -0.005 nan 8.360 nan 0.000 0.448 968 V N 1.844 121.734 119.914 -0.040 0.000 2.324 968 V HA -0.306 3.814 4.120 0.000 0.000 0.250 968 V C 2.413 178.553 176.094 0.077 0.000 1.060 968 V CA 2.017 64.405 62.300 0.148 0.000 1.042 968 V CB -0.874 31.075 31.823 0.209 0.000 0.650 968 V HN 0.271 nan 8.190 nan 0.000 0.450 969 A N -0.784 122.053 122.820 0.029 0.000 1.877 969 A HA -0.246 4.074 4.320 0.000 0.000 0.216 969 A C 2.318 179.908 177.584 0.009 0.000 1.186 969 A CA 1.951 53.997 52.037 0.015 0.000 0.620 969 A CB -0.511 18.489 19.000 -0.000 0.000 0.822 969 A HN 0.468 nan 8.150 nan 0.000 0.443 970 K N -0.740 119.655 120.400 -0.007 0.000 2.442 970 K HA -0.097 4.223 4.320 0.000 0.000 0.198 970 K C 0.918 177.525 176.600 0.011 0.000 1.044 970 K CA 1.026 57.308 56.287 -0.010 0.000 0.948 970 K CB 0.022 32.501 32.500 -0.035 0.000 0.762 970 K HN 0.492 nan 8.250 nan 0.000 0.472 971 Q N -0.813 119.008 119.800 0.035 0.000 2.171 971 Q HA 0.059 4.399 4.340 0.000 0.000 0.218 971 Q C -0.224 175.805 176.000 0.048 0.000 0.822 971 Q CA -0.052 55.784 55.803 0.056 0.000 0.987 971 Q CB 0.781 29.584 28.738 0.107 0.000 1.144 971 Q HN 0.159 nan 8.270 nan 0.000 0.494 972 C N 2.127 121.448 119.300 0.035 0.000 2.330 972 C HA 0.297 4.757 4.460 0.000 0.000 0.344 972 C C 2.256 177.253 174.990 0.012 0.000 1.273 972 C CA 0.212 59.244 59.018 0.023 0.000 1.879 972 C CB 0.540 28.292 27.740 0.019 0.000 2.376 972 C HN 0.652 nan 8.230 nan 0.000 0.534 973 T N 0.872 115.431 114.554 0.008 0.000 2.737 973 T HA -0.103 4.247 4.350 0.000 0.000 0.265 973 T C 0.633 175.333 174.700 -0.001 0.000 1.038 973 T CA 1.020 63.122 62.100 0.003 0.000 1.144 973 T CB -0.430 68.439 68.868 0.002 0.000 0.866 973 T HN 0.822 nan 8.240 nan 0.000 0.434 974 D N 1.148 121.545 120.400 -0.005 0.000 2.417 974 D HA 0.068 4.708 4.640 0.000 0.000 0.250 974 D C 0.668 176.964 176.300 -0.007 0.000 1.166 974 D CA -0.130 53.865 54.000 -0.008 0.000 0.881 974 D CB 0.973 41.764 40.800 -0.014 0.000 1.164 974 D HN -0.012 nan 8.370 nan 0.000 0.467 975 K N 3.178 123.574 120.400 -0.006 0.000 2.305 975 K HA -0.024 4.296 4.320 0.000 0.000 0.199 975 K C 1.765 178.361 176.600 -0.007 0.000 1.047 975 K CA 0.321 56.605 56.287 -0.005 0.000 0.976 975 K CB -0.072 32.426 32.500 -0.004 0.000 0.765 975 K HN 0.418 nan 8.250 nan 0.000 0.474 976 R N 0.072 120.567 120.500 -0.009 0.000 2.153 976 R HA 0.109 4.449 4.340 0.000 0.000 0.218 976 R C 1.772 178.064 176.300 -0.012 0.000 1.072 976 R CA 0.728 56.823 56.100 -0.010 0.000 0.990 976 R CB 0.137 30.431 30.300 -0.011 0.000 0.889 976 R HN 0.138 nan 8.270 nan 0.000 0.452 977 I N -0.500 120.061 120.570 -0.015 0.000 2.729 977 I HA -0.087 4.083 4.170 0.000 0.000 0.256 977 I C 2.620 178.729 176.117 -0.013 0.000 1.115 977 I CA 0.244 61.533 61.300 -0.019 0.000 1.446 977 I CB -0.335 37.648 38.000 -0.028 0.000 1.176 977 I HN 0.092 nan 8.210 nan 0.000 0.446 978 R N 1.053 121.548 120.500 -0.008 0.000 2.105 978 R HA -0.160 4.180 4.340 0.000 0.000 0.239 978 R C 2.062 178.360 176.300 -0.003 0.000 1.135 978 R CA 2.043 58.141 56.100 -0.003 0.000 0.967 978 R CB -0.318 29.981 30.300 -0.001 0.000 0.861 978 R HN 0.203 nan 8.270 nan 0.000 0.442 979 T N 0.821 115.373 114.554 -0.005 0.000 2.737 979 T HA -0.078 4.272 4.350 0.000 0.000 0.265 979 T C 1.409 176.107 174.700 -0.004 0.000 1.038 979 T CA 1.784 63.882 62.100 -0.004 0.000 1.144 979 T CB -0.341 68.524 68.868 -0.004 0.000 0.866 979 T HN 0.512 nan 8.240 nan 0.000 0.434 980 N N 0.788 119.485 118.700 -0.005 0.000 2.018 980 N HA -0.117 4.623 4.740 0.000 0.000 0.196 980 N C 1.798 177.307 175.510 -0.002 0.000 1.043 980 N CA 1.052 54.099 53.050 -0.005 0.000 0.856 980 N CB -0.301 38.181 38.487 -0.009 0.000 1.042 980 N HN 0.111 nan 8.380 nan 0.000 0.423 981 L N 1.387 122.609 121.223 -0.002 0.000 2.043 981 L HA -0.145 4.195 4.340 0.000 0.000 0.212 981 L C 1.949 178.823 176.870 0.006 0.000 1.075 981 L CA 1.428 56.271 54.840 0.005 0.000 0.752 981 L CB -0.370 41.694 42.059 0.008 0.000 0.891 981 L HN 0.236 nan 8.230 nan 0.000 0.432 982 L N -1.428 119.796 121.223 0.001 0.000 2.027 982 L HA -0.238 4.102 4.340 0.000 0.000 0.206 982 L C 2.597 179.467 176.870 -0.001 0.000 1.074 982 L CA 1.331 56.171 54.840 -0.001 0.000 0.745 982 L CB -0.513 41.544 42.059 -0.004 0.000 0.898 982 L HN 0.367 nan 8.230 nan 0.000 0.433 983 Q N -0.276 119.523 119.800 -0.000 0.000 1.956 983 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 983 Q C 2.114 178.115 176.000 0.002 0.000 0.998 983 Q CA 2.243 58.047 55.803 0.000 0.000 0.855 983 Q CB -0.582 28.157 28.738 0.000 0.000 0.928 983 Q HN 0.513 nan 8.270 nan 0.000 0.418 984 V N -0.760 119.156 119.914 0.003 0.000 3.207 984 V HA -0.168 3.952 4.120 0.000 0.000 0.273 984 V C 1.375 177.474 176.094 0.007 0.000 1.182 984 V CA 1.578 63.881 62.300 0.005 0.000 1.186 984 V CB -1.345 30.483 31.823 0.008 0.000 0.801 984 V HN 0.672 nan 8.190 nan 0.000 0.548 985 C N -3.101 116.202 119.300 0.005 0.000 4.015 985 C HA 0.496 4.956 4.460 0.000 0.000 0.323 985 C C 1.451 176.442 174.990 0.001 0.000 1.724 985 C CA 0.306 59.328 59.018 0.006 0.000 1.828 985 C CB -0.289 27.458 27.740 0.011 0.000 3.083 985 C HN 0.492 nan 8.230 nan 0.000 0.640 986 E N 1.289 121.489 120.200 -0.001 0.000 2.479 986 E HA 0.144 4.494 4.350 0.000 0.000 0.193 986 E C 2.347 178.946 176.600 -0.001 0.000 1.049 986 E CA 0.290 56.688 56.400 -0.003 0.000 0.870 986 E CB 0.204 29.902 29.700 -0.003 0.000 0.944 986 E HN 0.762 nan 8.360 nan 0.000 0.492 987 R N -0.161 120.339 120.500 -0.000 0.000 2.237 987 R HA 0.179 4.519 4.340 0.000 0.000 0.195 987 R C 1.891 178.190 176.300 -0.002 0.000 0.956 987 R CA 0.089 56.189 56.100 -0.000 0.000 1.029 987 R CB -0.225 30.075 30.300 -0.001 0.000 0.972 987 R HN 0.125 nan 8.270 nan 0.000 0.493 988 I N 2.842 123.411 120.570 -0.001 0.000 2.113 988 I HA -0.243 3.927 4.170 0.000 0.000 0.242 988 I C -0.474 175.643 176.117 -0.001 0.000 1.064 988 I CA 1.837 63.137 61.300 -0.001 0.000 1.320 988 I CB -1.407 36.595 38.000 0.003 0.000 1.028 988 I HN 0.082 nan 8.210 nan 0.000 0.406 989 P HA -0.160 nan 4.420 nan 0.000 0.216 989 P C 1.638 178.939 177.300 0.001 0.000 1.153 989 P CA 1.859 64.959 63.100 -0.000 0.000 0.858 989 P CB -0.309 31.390 31.700 -0.002 0.000 0.789 990 T N 0.563 115.118 114.554 0.001 0.000 2.701 990 T HA -0.074 4.276 4.350 0.000 0.000 0.263 990 T C 1.959 176.661 174.700 0.004 0.000 1.040 990 T CA 1.161 63.263 62.100 0.004 0.000 1.147 990 T CB -0.908 67.963 68.868 0.005 0.000 0.865 990 T HN 0.079 nan 8.240 nan 0.000 0.426 991 I N 1.303 121.873 120.570 -0.000 0.000 2.248 991 I HA -0.216 3.954 4.170 0.000 0.000 0.248 991 I C 2.692 178.808 176.117 -0.002 0.000 1.107 991 I CA 0.988 62.285 61.300 -0.006 0.000 1.373 991 I CB -0.507 37.481 38.000 -0.020 0.000 1.055 991 I HN 0.184 nan 8.210 nan 0.000 0.418 992 S N 0.163 115.863 115.700 0.000 0.000 2.355 992 S HA -0.153 4.317 4.470 0.000 0.000 0.222 992 S C 2.091 176.694 174.600 0.006 0.000 1.031 992 S CA 1.921 60.123 58.200 0.003 0.000 0.993 992 S CB -0.330 62.873 63.200 0.003 0.000 0.859 992 S HN 0.462 nan 8.310 nan 0.000 0.453 993 T N 2.700 117.258 114.554 0.006 0.000 2.720 993 T HA -0.160 4.190 4.350 0.000 0.000 0.268 993 T C 1.860 176.566 174.700 0.010 0.000 1.037 993 T CA 1.295 63.400 62.100 0.007 0.000 1.144 993 T CB -0.353 68.519 68.868 0.007 0.000 0.864 993 T HN 0.471 nan 8.240 nan 0.000 0.444 994 Q N -0.001 119.806 119.800 0.012 0.000 2.167 994 Q HA -0.009 4.331 4.340 0.000 0.000 0.202 994 Q C 2.329 178.339 176.000 0.017 0.000 0.970 994 Q CA 0.788 56.601 55.803 0.017 0.000 0.855 994 Q CB -0.317 28.435 28.738 0.023 0.000 0.911 994 Q HN 0.340 nan 8.270 nan 0.000 0.438 995 L N 1.334 122.564 121.223 0.013 0.000 2.027 995 L HA -0.169 4.171 4.340 0.000 0.000 0.206 995 L C 2.001 178.879 176.870 0.013 0.000 1.074 995 L CA 1.816 56.664 54.840 0.012 0.000 0.745 995 L CB -0.287 41.776 42.059 0.008 0.000 0.898 995 L HN -0.015 nan 8.230 nan 0.000 0.433 996 K N -0.418 119.989 120.400 0.011 0.000 2.001 996 K HA -0.215 4.105 4.320 0.000 0.000 0.214 996 K C 2.100 178.707 176.600 0.011 0.000 1.050 996 K CA 2.233 58.526 56.287 0.010 0.000 0.934 996 K CB -0.496 32.009 32.500 0.009 0.000 0.718 996 K HN 0.306 nan 8.250 nan 0.000 0.443 997 I N 1.357 121.935 120.570 0.012 0.000 2.118 997 I HA -0.347 3.823 4.170 0.000 0.000 0.241 997 I C 2.261 178.387 176.117 0.014 0.000 1.070 997 I CA 1.508 62.815 61.300 0.012 0.000 1.327 997 I CB -0.318 37.689 38.000 0.013 0.000 1.034 997 I HN 0.139 nan 8.210 nan 0.000 0.405 998 L N -0.583 120.651 121.223 0.017 0.000 2.093 998 L HA -0.166 4.174 4.340 0.000 0.000 0.208 998 L C 2.609 179.490 176.870 0.017 0.000 1.085 998 L CA 1.009 55.861 54.840 0.020 0.000 0.755 998 L CB -0.649 41.426 42.059 0.027 0.000 0.904 998 L HN 0.168 nan 8.230 nan 0.000 0.435 999 S N -0.558 115.151 115.700 0.016 0.000 2.356 999 S HA -0.174 4.296 4.470 0.000 0.000 0.223 999 S C 2.044 176.651 174.600 0.012 0.000 1.032 999 S CA 1.910 60.118 58.200 0.014 0.000 1.005 999 S CB -0.372 62.836 63.200 0.013 0.000 0.867 999 S HN 0.445 nan 8.310 nan 0.000 0.449 1000 T N 1.901 116.461 114.554 0.011 0.000 2.833 1000 T HA -0.033 4.317 4.350 0.000 0.000 0.269 1000 T C 1.893 176.598 174.700 0.009 0.000 1.054 1000 T CA 0.920 63.025 62.100 0.009 0.000 1.135 1000 T CB -0.373 68.500 68.868 0.009 0.000 0.869 1000 T HN 0.147 nan 8.240 nan 0.000 0.466 1001 V N 1.370 121.291 119.914 0.010 0.000 2.244 1001 V HA -0.143 3.977 4.120 0.000 0.000 0.244 1001 V C 2.557 178.656 176.094 0.010 0.000 1.042 1001 V CA 1.690 63.996 62.300 0.010 0.000 1.006 1001 V CB -0.441 31.388 31.823 0.011 0.000 0.641 1001 V HN 0.294 nan 8.190 nan 0.000 0.446 1002 K N 0.803 121.210 120.400 0.011 0.000 2.097 1002 K HA -0.096 4.224 4.320 0.000 0.000 0.206 1002 K C 1.989 178.595 176.600 0.010 0.000 1.049 1002 K CA 1.749 58.043 56.287 0.011 0.000 0.933 1002 K CB -0.728 31.780 32.500 0.014 0.000 0.717 1002 K HN 0.413 nan 8.250 nan 0.000 0.442 1003 A N -0.125 122.700 122.820 0.010 0.000 1.902 1003 A HA -0.160 4.160 4.320 0.000 0.000 0.217 1003 A C 2.233 179.821 177.584 0.007 0.000 1.181 1003 A CA 2.385 54.427 52.037 0.008 0.000 0.623 1003 A CB -1.383 17.622 19.000 0.008 0.000 0.818 1003 A HN 0.600 nan 8.150 nan 0.000 0.443 1004 T N -2.826 111.732 114.554 0.007 0.000 2.962 1004 T HA -0.034 4.316 4.350 0.000 0.000 0.270 1004 T C 1.724 176.427 174.700 0.006 0.000 1.088 1004 T CA 1.562 63.666 62.100 0.006 0.000 1.127 1004 T CB -0.391 68.480 68.868 0.006 0.000 0.883 1004 T HN 0.384 nan 8.240 nan 0.000 0.493 1005 M N 0.295 119.899 119.600 0.006 0.000 2.388 1005 M HA 0.321 4.801 4.480 0.000 0.000 0.265 1005 M C 0.432 176.736 176.300 0.006 0.000 1.088 1005 M CA 0.231 55.534 55.300 0.006 0.000 1.134 1005 M CB -0.213 32.391 32.600 0.006 0.000 1.384 1005 M HN 0.190 nan 8.290 nan 0.000 0.447 1006 L N 1.229 122.456 121.223 0.006 0.000 2.628 1006 L HA -0.054 4.286 4.340 0.000 0.000 0.274 1006 L C 1.303 178.176 176.870 0.005 0.000 1.209 1006 L CA 0.644 55.488 54.840 0.006 0.000 0.930 1006 L CB -0.273 41.790 42.059 0.007 0.000 1.183 1006 L HN 0.617 nan 8.230 nan 0.000 0.492 1007 G N 2.989 111.792 108.800 0.005 0.000 4.165 1007 G HA2 -0.261 3.699 3.960 0.000 0.000 0.211 1007 G HA3 -0.261 3.699 3.960 0.000 0.000 0.211 1007 G C 0.248 175.150 174.900 0.004 0.000 1.469 1007 G CA -0.242 44.860 45.100 0.004 0.000 0.964 1007 G HN 0.617 nan 8.290 nan 0.000 0.613 1008 R N 1.908 122.410 120.500 0.004 0.000 2.526 1008 R HA 0.199 4.539 4.340 0.000 0.000 0.319 1008 R C 0.635 176.937 176.300 0.003 0.000 0.888 1008 R CA 1.149 57.251 56.100 0.003 0.000 1.127 1008 R CB -0.354 29.948 30.300 0.003 0.000 0.888 1008 R HN 0.496 nan 8.270 nan 0.000 0.410 1009 T N -0.253 114.303 114.554 0.003 0.000 3.122 1009 T HA -0.008 4.342 4.350 0.000 0.000 0.250 1009 T C 0.831 175.533 174.700 0.002 0.000 1.067 1009 T CA -0.234 61.868 62.100 0.003 0.000 0.966 1009 T CB -0.154 68.716 68.868 0.003 0.000 1.002 1009 T HN 0.608 nan 8.240 nan 0.000 0.542 1010 N N 1.667 120.368 118.700 0.002 0.000 2.327 1010 N HA 0.125 4.865 4.740 0.000 0.000 0.231 1010 N C -0.361 175.150 175.510 0.002 0.000 1.130 1010 N CA -0.215 52.836 53.050 0.002 0.000 0.845 1010 N CB 0.696 39.184 38.487 0.002 0.000 1.073 1010 N HN 0.329 nan 8.380 nan 0.000 0.496 1011 I N 2.168 122.739 120.570 0.002 0.000 2.439 1011 I HA 0.132 4.302 4.170 0.000 0.000 0.285 1011 I C -0.081 176.037 176.117 0.002 0.000 1.021 1011 I CA -0.367 60.935 61.300 0.003 0.000 1.091 1011 I CB 1.748 39.750 38.000 0.003 0.000 1.242 1011 I HN 0.040 nan 8.210 nan 0.000 0.439 1012 S N 4.759 120.460 115.700 0.002 0.000 2.542 1012 S HA -0.060 4.410 4.470 0.000 0.000 0.287 1012 S C 0.758 175.359 174.600 0.002 0.000 1.315 1012 S CA -0.120 58.081 58.200 0.002 0.000 1.037 1012 S CB 0.714 63.914 63.200 0.001 0.000 0.822 1012 S HN 0.615 nan 8.310 nan 0.000 0.513 1013 D N 1.531 121.932 120.400 0.002 0.000 2.117 1013 D HA -0.057 4.583 4.640 0.000 0.000 0.198 1013 D C 1.992 178.294 176.300 0.002 0.000 0.982 1013 D CA 1.728 55.729 54.000 0.002 0.000 0.828 1013 D CB -0.238 40.563 40.800 0.002 0.000 0.967 1013 D HN 0.864 nan 8.370 nan 0.000 0.464 1014 E N 0.590 120.791 120.200 0.001 0.000 2.110 1014 E HA -0.157 4.193 4.350 0.000 0.000 0.193 1014 E C 1.938 178.538 176.600 0.000 0.000 0.988 1014 E CA 0.766 57.166 56.400 0.000 0.000 0.804 1014 E CB -0.133 29.566 29.700 -0.001 0.000 0.745 1014 E HN 0.363 nan 8.360 nan 0.000 0.458 1015 E N 0.818 121.018 120.200 0.001 0.000 2.038 1015 E HA -0.205 4.145 4.350 0.000 0.000 0.195 1015 E C 2.374 178.976 176.600 0.003 0.000 1.000 1015 E CA 1.688 58.089 56.400 0.001 0.000 0.803 1015 E CB -0.063 29.638 29.700 0.002 0.000 0.750 1015 E HN 0.283 nan 8.360 nan 0.000 0.448 1016 S N 0.910 116.612 115.700 0.004 0.000 2.356 1016 S HA -0.252 4.218 4.470 0.000 0.000 0.223 1016 S C 2.079 176.682 174.600 0.006 0.000 1.032 1016 S CA 1.538 59.741 58.200 0.006 0.000 1.005 1016 S CB -0.304 62.899 63.200 0.006 0.000 0.867 1016 S HN 0.299 nan 8.310 nan 0.000 0.449 1017 E N 1.251 121.454 120.200 0.005 0.000 2.085 1017 E HA -0.244 4.106 4.350 0.000 0.000 0.194 1017 E C 2.265 178.868 176.600 0.005 0.000 0.994 1017 E CA 1.624 58.027 56.400 0.006 0.000 0.801 1017 E CB -0.564 29.138 29.700 0.004 0.000 0.743 1017 E HN 0.513 nan 8.360 nan 0.000 0.453 1018 Q N 0.306 120.108 119.800 0.003 0.000 2.079 1018 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 1018 Q C 2.099 178.102 176.000 0.005 0.000 0.974 1018 Q CA 2.127 57.930 55.803 0.000 0.000 0.840 1018 Q CB -0.833 27.903 28.738 -0.003 0.000 0.898 1018 Q HN 0.415 nan 8.270 nan 0.000 0.430 1019 A N -0.819 122.005 122.820 0.007 0.000 1.940 1019 A HA -0.219 4.101 4.320 0.000 0.000 0.219 1019 A C 2.315 179.909 177.584 0.018 0.000 1.176 1019 A CA 2.130 54.175 52.037 0.012 0.000 0.631 1019 A CB -1.073 17.933 19.000 0.011 0.000 0.814 1019 A HN 0.467 nan 8.150 nan 0.000 0.446 1020 T N -0.361 114.202 114.554 0.016 0.000 2.708 1020 T HA -0.107 4.243 4.350 0.000 0.000 0.266 1020 T C 1.878 176.594 174.700 0.028 0.000 1.037 1020 T CA 1.432 63.544 62.100 0.020 0.000 1.146 1020 T CB -0.227 68.651 68.868 0.016 0.000 0.865 1020 T HN 0.498 nan 8.240 nan 0.000 0.435 1021 E N 0.973 121.188 120.200 0.024 0.000 2.077 1021 E HA -0.068 4.282 4.350 0.000 0.000 0.193 1021 E C 2.221 178.853 176.600 0.053 0.000 0.989 1021 E CA 1.001 57.419 56.400 0.030 0.000 0.800 1021 E CB -0.279 29.427 29.700 0.009 0.000 0.746 1021 E HN 0.557 nan 8.360 nan 0.000 0.452 1022 M N -0.045 119.580 119.600 0.041 0.000 2.175 1022 M HA -0.148 4.332 4.480 0.000 0.000 0.264 1022 M C 2.333 178.692 176.300 0.099 0.000 1.063 1022 M CA 0.818 56.157 55.300 0.063 0.000 1.119 1022 M CB -0.240 32.382 32.600 0.036 0.000 1.377 1022 M HN 0.079 nan 8.290 nan 0.000 0.415 1023 L N 0.349 121.610 121.223 0.064 0.000 2.023 1023 L HA -0.064 4.276 4.340 0.000 0.000 0.205 1023 L C 2.304 179.206 176.870 0.053 0.000 1.073 1023 L CA 1.550 56.420 54.840 0.051 0.000 0.745 1023 L CB -0.857 41.222 42.059 0.033 0.000 0.900 1023 L HN -0.002 nan 8.230 nan 0.000 0.435 1024 V N -0.113 119.835 119.914 0.056 0.000 2.324 1024 V HA -0.386 3.734 4.120 0.000 0.000 0.250 1024 V C 2.601 178.736 176.094 0.068 0.000 1.060 1024 V CA 2.235 64.566 62.300 0.051 0.000 1.042 1024 V CB -1.054 30.799 31.823 0.049 0.000 0.650 1024 V HN 0.751 nan 8.190 nan 0.000 0.450 1025 H N 0.154 119.226 119.070 0.003 0.000 2.357 1025 H HA -0.123 4.433 4.556 0.000 0.000 0.301 1025 H C 2.308 177.638 175.328 0.003 0.000 1.082 1025 H CA 2.059 58.109 56.048 0.003 0.000 1.342 1025 H CB -0.245 29.518 29.762 0.003 0.000 1.389 1025 H HN 0.370 nan 8.280 nan 0.000 0.511 1026 N N 0.095 118.774 118.700 -0.035 0.000 2.069 1026 N HA -0.189 4.551 4.740 0.000 0.000 0.191 1026 N C 1.970 177.423 175.510 -0.096 0.000 1.031 1026 N CA 1.369 54.367 53.050 -0.087 0.000 0.852 1026 N CB -0.269 38.225 38.487 0.011 0.000 1.018 1026 N HN 0.534 nan 8.380 nan 0.000 0.423 1027 A N 0.712 123.503 122.820 -0.048 0.000 2.019 1027 A HA -0.151 4.169 4.320 0.000 0.000 0.219 1027 A C 2.111 179.662 177.584 -0.056 0.000 1.164 1027 A CA 1.127 53.142 52.037 -0.036 0.000 0.644 1027 A CB -0.378 18.615 19.000 -0.011 0.000 0.805 1027 A HN 0.452 nan 8.150 nan 0.000 0.449 1028 Q N -0.405 119.343 119.800 -0.086 0.000 2.083 1028 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 1028 Q C 1.847 177.780 176.000 -0.112 0.000 0.969 1028 Q CA 1.597 57.348 55.803 -0.088 0.000 0.838 1028 Q CB -0.188 28.503 28.738 -0.078 0.000 0.900 1028 Q HN 0.849 nan 8.270 nan 0.000 0.436 1029 N N 0.266 118.855 118.700 -0.185 0.000 2.142 1029 N HA -0.150 4.590 4.740 0.000 0.000 0.186 1029 N C 1.665 177.126 175.510 -0.082 0.000 1.023 1029 N CA 0.505 53.465 53.050 -0.151 0.000 0.852 1029 N CB -0.042 38.320 38.487 -0.207 0.000 0.998 1029 N HN 0.041 nan 8.380 nan 0.000 0.424 1030 L N 1.202 122.382 121.223 -0.072 0.000 1.970 1030 L HA -0.148 4.192 4.340 0.000 0.000 0.212 1030 L C 2.154 179.011 176.870 -0.022 0.000 1.071 1030 L CA 1.700 56.519 54.840 -0.036 0.000 0.751 1030 L CB -0.508 41.535 42.059 -0.026 0.000 0.889 1030 L HN 0.194 nan 8.230 nan 0.000 0.432 1031 M N -1.223 118.362 119.600 -0.025 0.000 2.144 1031 M HA -0.250 4.230 4.480 0.000 0.000 0.260 1031 M C 2.319 178.614 176.300 -0.009 0.000 1.067 1031 M CA 1.799 57.091 55.300 -0.014 0.000 1.095 1031 M CB -1.278 31.308 32.600 -0.024 0.000 1.365 1031 M HN 0.444 nan 8.290 nan 0.000 0.406 1032 Q N -0.094 119.694 119.800 -0.020 0.000 1.994 1032 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 1032 Q C 2.155 178.153 176.000 -0.004 0.000 0.976 1032 Q CA 2.163 57.958 55.803 -0.013 0.000 0.828 1032 Q CB -0.401 28.323 28.738 -0.024 0.000 0.894 1032 Q HN 0.361 nan 8.270 nan 0.000 0.432 1033 S N -0.880 114.813 115.700 -0.011 0.000 2.400 1033 S HA -0.173 4.297 4.470 0.000 0.000 0.234 1033 S C 1.750 176.358 174.600 0.013 0.000 1.049 1033 S CA 1.403 59.602 58.200 -0.003 0.000 1.039 1033 S CB -0.368 62.826 63.200 -0.010 0.000 0.856 1033 S HN 0.293 nan 8.310 nan 0.000 0.465 1034 V N 0.729 120.654 119.914 0.017 0.000 2.488 1034 V HA -0.047 4.073 4.120 0.000 0.000 0.246 1034 V C 2.274 178.401 176.094 0.054 0.000 1.046 1034 V CA 1.426 63.747 62.300 0.036 0.000 1.053 1034 V CB -0.390 31.455 31.823 0.036 0.000 0.679 1034 V HN 0.386 nan 8.190 nan 0.000 0.458 1035 K N 0.137 120.565 120.400 0.047 0.000 2.057 1035 K HA -0.219 4.101 4.320 0.000 0.000 0.207 1035 K C 2.106 178.745 176.600 0.066 0.000 1.049 1035 K CA 1.812 58.136 56.287 0.062 0.000 0.931 1035 K CB -0.038 32.485 32.500 0.038 0.000 0.714 1035 K HN 0.559 nan 8.250 nan 0.000 0.440 1036 E N -0.663 119.563 120.200 0.043 0.000 2.072 1036 E HA -0.119 4.231 4.350 0.000 0.000 0.191 1036 E C 1.786 178.411 176.600 0.042 0.000 0.985 1036 E CA 1.677 58.098 56.400 0.035 0.000 0.801 1036 E CB 0.016 29.728 29.700 0.019 0.000 0.750 1036 E HN 0.324 nan 8.360 nan 0.000 0.452 1037 T N 0.553 115.137 114.554 0.049 0.000 2.897 1037 T HA -0.111 4.239 4.350 0.000 0.000 0.271 1037 T C 1.973 176.732 174.700 0.100 0.000 1.084 1037 T CA 0.751 62.887 62.100 0.060 0.000 1.123 1037 T CB -0.064 68.837 68.868 0.056 0.000 0.865 1037 T HN -0.025 nan 8.240 nan 0.000 0.496 1038 V N 1.152 121.143 119.914 0.128 0.000 2.446 1038 V HA -0.026 4.094 4.120 0.000 0.000 0.244 1038 V C 2.582 178.767 176.094 0.151 0.000 1.039 1038 V CA 1.239 63.671 62.300 0.221 0.000 1.045 1038 V CB -0.382 31.591 31.823 0.249 0.000 0.681 1038 V HN 0.371 nan 8.190 nan 0.000 0.459 1039 R N -0.254 120.296 120.500 0.083 0.000 2.115 1039 R HA -0.067 4.273 4.340 0.000 0.000 0.226 1039 R C 2.232 178.486 176.300 -0.077 0.000 1.100 1039 R CA 0.971 57.077 56.100 0.010 0.000 0.980 1039 R CB -0.147 30.174 30.300 0.036 0.000 0.875 1039 R HN 0.498 nan 8.270 nan 0.000 0.445 1040 E N 0.919 121.097 120.200 -0.037 0.000 2.051 1040 E HA -0.072 4.278 4.350 0.000 0.000 0.189 1040 E C 2.114 178.663 176.600 -0.085 0.000 0.979 1040 E CA 1.064 57.431 56.400 -0.054 0.000 0.803 1040 E CB -0.201 29.490 29.700 -0.014 0.000 0.761 1040 E HN 0.264 nan 8.360 nan 0.000 0.451 1041 A N 2.015 124.824 122.820 -0.017 0.000 1.917 1041 A HA -0.261 4.059 4.320 0.000 0.000 0.219 1041 A C 2.152 179.654 177.584 -0.136 0.000 1.182 1041 A CA 1.931 54.011 52.037 0.072 0.000 0.633 1041 A CB -0.482 18.700 19.000 0.302 0.000 0.819 1041 A HN 0.230 nan 8.150 nan 0.000 0.448 1042 E N 0.106 119.875 120.200 -0.718 0.000 2.046 1042 E HA -0.111 4.239 4.350 0.000 0.000 0.190 1042 E C 2.264 178.377 176.600 -0.812 0.000 0.982 1042 E CA 1.158 56.505 56.400 -1.755 0.000 0.800 1042 E CB -0.349 27.968 29.700 -2.306 0.000 0.756 1042 E HN 0.462 nan 8.360 nan 0.000 0.449 1043 A N 1.702 124.248 122.820 -0.456 0.000 1.892 1043 A HA -0.147 4.173 4.320 0.000 0.000 0.218 1043 A C 2.378 179.846 177.584 -0.193 0.000 1.188 1043 A CA 2.328 54.211 52.037 -0.256 0.000 0.631 1043 A CB -0.920 17.988 19.000 -0.154 0.000 0.822 1043 A HN 0.369 nan 8.150 nan 0.000 0.447 1044 A N -0.085 122.646 122.820 -0.148 0.000 2.264 1044 A HA 0.120 4.440 4.320 0.000 0.000 0.207 1044 A C 2.109 179.661 177.584 -0.052 0.000 1.196 1044 A CA 1.660 53.656 52.037 -0.068 0.000 0.778 1044 A CB -0.768 18.225 19.000 -0.013 0.000 0.779 1044 A HN 1.000 nan 8.150 nan 0.000 0.483 1045 S N -1.568 114.051 115.700 -0.134 0.000 2.524 1045 S HA 0.101 4.571 4.470 0.000 0.000 0.216 1045 S C 1.313 175.881 174.600 -0.054 0.000 0.987 1045 S CA 0.584 58.749 58.200 -0.058 0.000 0.909 1045 S CB -0.222 62.906 63.200 -0.121 0.000 0.781 1045 S HN 0.247 nan 8.310 nan 0.000 0.521 1046 I N 1.213 121.729 120.570 -0.090 0.000 3.645 1046 I HA 0.339 4.509 4.170 0.000 0.000 0.300 1046 I C 1.286 177.382 176.117 -0.035 0.000 1.260 1046 I CA 0.437 61.700 61.300 -0.061 0.000 1.365 1046 I CB 0.160 38.111 38.000 -0.081 0.000 1.077 1046 I HN 0.131 nan 8.210 nan 0.000 0.439 1047 K N 0.565 120.946 120.400 -0.032 0.000 2.440 1047 K HA 0.330 4.650 4.320 0.000 0.000 0.206 1047 K C -0.019 176.579 176.600 -0.004 0.000 1.025 1047 K CA -0.115 56.161 56.287 -0.018 0.000 1.135 1047 K CB 0.907 33.394 32.500 -0.022 0.000 0.856 1047 K HN 0.115 nan 8.250 nan 0.000 0.502 1048 I N 3.581 124.154 120.570 0.004 0.000 2.471 1048 I HA 0.023 4.193 4.170 0.000 0.000 0.286 1048 I C 1.183 177.311 176.117 0.018 0.000 1.079 1048 I CA -0.161 61.151 61.300 0.020 0.000 1.398 1048 I CB 0.300 38.322 38.000 0.037 0.000 1.403 1048 I HN 0.266 nan 8.210 nan 0.000 0.530 1055 T N 2.862 116.851 114.554 -0.941 0.000 2.749 1055 T HA 0.770 5.120 4.350 0.000 0.000 0.310 1055 T C -2.100 172.145 174.700 -0.757 0.000 1.496 1055 T CA -0.935 60.823 62.100 -0.569 0.000 1.006 1055 T CB 1.776 70.496 68.868 -0.247 0.000 1.457 1055 T HN 0.762 nan 8.240 nan 0.000 0.497 1056 L N 0.752 121.747 121.223 -0.380 0.000 2.408 1056 L HA 0.629 4.969 4.340 0.000 0.000 0.268 1056 L C 0.116 176.713 176.870 -0.455 0.000 0.986 1056 L CA -1.064 53.506 54.840 -0.450 0.000 0.820 1056 L CB 2.325 44.121 42.059 -0.439 0.000 1.303 1056 L HN 0.702 nan 8.230 nan 0.000 0.411 1057 R N 1.880 122.087 120.500 -0.487 0.000 2.242 1057 R HA 0.156 4.496 4.340 0.000 0.000 0.334 1057 R C -1.423 174.584 176.300 -0.487 0.000 1.071 1057 R CA -0.208 55.684 56.100 -0.347 0.000 0.922 1057 R CB 0.362 30.536 30.300 -0.211 0.000 1.023 1057 R HN 0.535 nan 8.270 nan 0.000 0.458 1058 W N 5.098 126.275 121.300 -0.206 0.000 2.147 1058 W HA 0.282 4.942 4.660 -0.000 0.000 0.325 1058 W C -0.715 175.767 176.519 -0.062 0.000 0.855 1058 W CA -0.597 56.530 57.345 -0.364 0.000 1.642 1058 W CB 1.183 30.328 29.460 -0.525 0.000 1.750 1058 W HN 0.132 nan 8.180 nan 0.000 0.359 1059 V N 4.126 124.227 119.914 0.310 0.000 2.284 1059 V HA 0.305 4.425 4.120 0.000 0.000 0.274 1059 V C 0.674 177.100 176.094 0.552 0.000 1.023 1059 V CA -1.181 61.342 62.300 0.373 0.000 0.808 1059 V CB 0.529 32.459 31.823 0.179 0.000 1.035 1059 V HN 0.206 nan 8.190 nan 0.000 0.445 1060 R N 2.801 123.665 120.500 0.607 0.000 2.583 1060 R HA 0.040 4.380 4.340 0.000 0.000 0.274 1060 R C 0.365 176.691 176.300 0.043 0.000 0.998 1060 R CA -0.005 56.154 56.100 0.097 0.000 1.081 1060 R CB 0.215 30.421 30.300 -0.156 0.000 0.940 1060 R HN 0.550 nan 8.270 nan 0.000 0.413 1061 K N 0.963 121.331 120.400 -0.054 0.000 2.494 1061 K HA -0.052 4.268 4.320 0.000 0.000 0.273 1061 K C 0.018 176.600 176.600 -0.029 0.000 0.970 1061 K CA 0.694 56.965 56.287 -0.026 0.000 0.963 1061 K CB 0.442 32.907 32.500 -0.059 0.000 0.913 1061 K HN 0.805 nan 8.250 nan 0.000 0.502 1062 T N 0.681 115.231 114.554 -0.007 0.000 2.792 1062 T HA 0.603 4.953 4.350 0.000 0.000 0.303 1062 T C -2.188 172.511 174.700 -0.003 0.000 1.310 1062 T CA -1.348 60.748 62.100 -0.006 0.000 1.007 1062 T CB 0.631 69.504 68.868 0.008 0.000 1.335 1062 T HN 0.482 nan 8.240 nan 0.000 0.504 1063 P HA 0.000 nan 4.420 nan 0.000 0.216 1063 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1063 P CB 0.000 31.699 31.700 -0.002 0.000 0.726