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 1e6e_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKITVHFINR DGETLTTKGK IGDSLLDVVV QNNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEQHIF EKLEAITDEE NDMLDLAYGL TDRSRLGCQI CLTKAMDNMT DATA SEQUENCE VRVPDAVSDA RES 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.305 176.300 0.008 0.000 2.045 5 D CA 0.000 54.005 54.000 0.008 0.000 0.868 5 D CB 0.000 nan 40.800 nan 0.000 0.688 6 K N 0.738 121.144 120.400 0.010 0.000 2.314 6 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 6 K C 0.967 177.572 176.600 0.008 0.000 1.045 6 K CA 0.563 56.855 56.287 0.009 0.000 0.988 6 K CB -0.071 32.435 32.500 0.010 0.000 0.783 6 K HN 0.768 nan 8.250 nan 0.000 0.484 7 I N -1.541 119.034 120.570 0.008 0.000 2.693 7 I HA 0.391 4.561 4.170 -0.000 0.000 0.303 7 I C -0.840 175.269 176.117 -0.013 0.000 1.025 7 I CA -0.985 60.316 61.300 0.001 0.000 1.086 7 I CB 2.208 40.213 38.000 0.008 0.000 1.268 7 I HN -0.293 nan 8.210 nan 0.000 0.440 8 T N 3.899 118.427 114.554 -0.043 0.000 2.875 8 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 8 T C -0.348 174.237 174.700 -0.192 0.000 0.995 8 T CA -0.418 61.620 62.100 -0.104 0.000 1.060 8 T CB 1.854 70.648 68.868 -0.122 0.000 0.967 8 T HN 0.454 nan 8.240 nan 0.000 0.476 9 V N 3.645 123.426 119.914 -0.220 0.000 2.733 9 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 9 V C -0.984 174.963 176.094 -0.246 0.000 1.084 9 V CA -1.046 61.102 62.300 -0.253 0.000 0.905 9 V CB 1.969 33.754 31.823 -0.064 0.000 1.010 9 V HN 0.860 nan 8.190 nan 0.000 0.424 10 H N 3.933 122.969 119.070 -0.055 0.000 2.488 10 H HA 0.533 5.089 4.556 -0.000 0.000 0.322 10 H C -1.271 173.973 175.328 -0.139 0.000 1.078 10 H CA -0.589 55.460 56.048 0.002 0.000 1.260 10 H CB 1.317 31.067 29.762 -0.021 0.000 1.425 10 H HN 0.449 nan 8.280 nan 0.000 0.471 11 F N 2.829 122.789 119.950 0.017 0.000 2.402 11 F HA 0.319 4.846 4.527 -0.000 0.000 0.355 11 F C 0.741 176.514 175.800 -0.044 0.000 1.123 11 F CA -0.693 57.270 58.000 -0.062 0.000 1.021 11 F CB 0.984 39.910 39.000 -0.123 0.000 1.160 11 F HN 0.353 nan 8.300 nan 0.000 0.451 12 I N 3.992 124.600 120.570 0.064 0.000 2.256 12 I HA 0.079 4.249 4.170 -0.000 0.000 0.294 12 I C 0.683 176.823 176.117 0.039 0.000 1.127 12 I CA -0.329 60.991 61.300 0.034 0.000 1.247 12 I CB -0.282 37.712 38.000 -0.010 0.000 1.460 12 I HN 0.569 nan 8.210 nan 0.000 0.511 13 N N 4.911 123.640 118.700 0.049 0.000 2.267 13 N HA 0.001 4.741 4.740 -0.000 0.000 0.226 13 N C 1.218 176.747 175.510 0.031 0.000 1.314 13 N CA 0.384 53.457 53.050 0.039 0.000 0.887 13 N CB 0.773 39.273 38.487 0.022 0.000 1.120 13 N HN 0.458 nan 8.380 nan 0.000 0.440 14 R N -0.098 120.425 120.500 0.040 0.000 2.152 14 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 14 R C 0.144 176.459 176.300 0.025 0.000 1.117 14 R CA 1.534 57.658 56.100 0.039 0.000 0.981 14 R CB -0.260 30.075 30.300 0.058 0.000 0.870 14 R HN 0.625 nan 8.270 nan 0.000 0.451 15 D N -0.798 119.614 120.400 0.020 0.000 2.538 15 D HA 0.154 4.794 4.640 -0.000 0.000 0.234 15 D C 1.049 177.354 176.300 0.008 0.000 1.191 15 D CA 0.390 54.398 54.000 0.012 0.000 0.828 15 D CB 0.382 41.188 40.800 0.010 0.000 0.981 15 D HN 0.204 nan 8.370 nan 0.000 0.490 16 G N -0.062 108.743 108.800 0.008 0.000 2.674 16 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.236 16 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.236 16 G C 0.396 175.298 174.900 0.003 0.000 1.178 16 G CA 0.247 45.349 45.100 0.003 0.000 0.721 16 G HN 0.427 nan 8.290 nan 0.000 0.515 17 E N 1.915 122.118 120.200 0.004 0.000 2.534 17 E HA 0.269 4.619 4.350 -0.000 0.000 0.264 17 E C 0.276 176.884 176.600 0.014 0.000 0.981 17 E CA 0.908 57.311 56.400 0.005 0.000 0.948 17 E CB 0.384 30.086 29.700 0.003 0.000 0.934 17 E HN 0.380 nan 8.360 nan 0.000 0.459 18 T N 3.371 117.934 114.554 0.014 0.000 2.824 18 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 18 T C 0.160 174.891 174.700 0.052 0.000 0.995 18 T CA -0.610 61.512 62.100 0.036 0.000 1.009 18 T CB 0.554 69.428 68.868 0.009 0.000 0.955 18 T HN 0.183 nan 8.240 nan 0.000 0.452 19 L N 3.437 124.718 121.223 0.096 0.000 2.366 19 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 19 L C 0.270 177.233 176.870 0.154 0.000 1.010 19 L CA -0.793 54.090 54.840 0.070 0.000 0.879 19 L CB 1.079 43.127 42.059 -0.018 0.000 1.228 19 L HN 0.597 nan 8.230 nan 0.000 0.439 20 T N 1.037 115.687 114.554 0.160 0.000 2.910 20 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 20 T C 0.182 174.938 174.700 0.094 0.000 1.015 20 T CA -0.080 62.154 62.100 0.222 0.000 1.094 20 T CB 1.827 70.859 68.868 0.273 0.000 0.968 20 T HN 0.630 nan 8.240 nan 0.000 0.521 21 T N 1.386 115.980 114.554 0.067 0.000 2.770 21 T HA 0.401 4.751 4.350 -0.000 0.000 0.323 21 T C -1.965 172.742 174.700 0.013 0.000 1.683 21 T CA -0.893 61.217 62.100 0.017 0.000 1.024 21 T CB 1.048 69.894 68.868 -0.037 0.000 1.557 21 T HN 0.541 nan 8.240 nan 0.000 0.494 22 K N 0.748 121.149 120.400 0.002 0.000 2.207 22 K HA 0.706 5.026 4.320 -0.000 0.000 0.255 22 K C -0.412 176.194 176.600 0.011 0.000 0.941 22 K CA -1.019 55.271 56.287 0.004 0.000 0.825 22 K CB 2.117 34.617 32.500 0.001 0.000 1.119 22 K HN 0.723 nan 8.250 nan 0.000 0.430 23 G N 2.245 111.059 108.800 0.023 0.000 2.719 23 G HA2 0.218 4.178 3.960 -0.000 0.000 0.298 23 G HA3 0.218 4.178 3.960 -0.000 0.000 0.298 23 G C -1.129 173.787 174.900 0.027 0.000 1.433 23 G CA -0.783 44.334 45.100 0.028 0.000 1.034 23 G HN 0.485 nan 8.290 nan 0.000 0.517 24 K N 3.484 123.897 120.400 0.022 0.000 2.401 24 K HA 0.173 4.492 4.320 -0.000 0.000 0.278 24 K C 0.351 176.967 176.600 0.027 0.000 1.018 24 K CA -0.238 56.061 56.287 0.020 0.000 0.981 24 K CB 1.286 33.796 32.500 0.016 0.000 0.933 24 K HN 0.421 nan 8.250 nan 0.000 0.477 25 I N 1.680 122.265 120.570 0.025 0.000 2.993 25 I HA -0.175 3.995 4.170 -0.000 0.000 0.301 25 I C 1.571 177.704 176.117 0.027 0.000 1.229 25 I CA 1.926 63.242 61.300 0.027 0.000 1.435 25 I CB -0.161 37.852 38.000 0.021 0.000 1.328 25 I HN 1.069 nan 8.210 nan 0.000 0.584 26 G N 3.626 112.444 108.800 0.031 0.000 2.254 26 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 26 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 26 G C -0.002 174.920 174.900 0.037 0.000 1.003 26 G CA -0.330 44.787 45.100 0.028 0.000 0.622 26 G HN 0.615 nan 8.290 nan 0.000 0.507 27 D N 1.586 122.014 120.400 0.046 0.000 2.264 27 D HA 0.516 5.156 4.640 -0.000 0.000 0.249 27 D C 1.043 177.392 176.300 0.081 0.000 1.070 27 D CA 0.657 54.691 54.000 0.057 0.000 0.912 27 D CB 1.534 42.367 40.800 0.055 0.000 1.193 27 D HN 0.544 nan 8.370 nan 0.000 0.427 28 S N 0.931 116.686 115.700 0.092 0.000 2.603 28 S HA 0.157 4.627 4.470 -0.000 0.000 0.268 28 S C 1.566 176.268 174.600 0.170 0.000 1.317 28 S CA -0.743 57.534 58.200 0.128 0.000 1.012 28 S CB 0.846 64.119 63.200 0.122 0.000 0.926 28 S HN 0.442 nan 8.310 nan 0.000 0.539 29 L N 1.012 122.378 121.223 0.237 0.000 2.353 29 L HA -0.063 4.277 4.340 -0.000 0.000 0.220 29 L C 2.328 179.372 176.870 0.290 0.000 1.133 29 L CA 0.733 55.752 54.840 0.299 0.000 0.798 29 L CB -0.554 41.718 42.059 0.355 0.000 0.922 29 L HN 0.729 nan 8.230 nan 0.000 0.445 30 L N -0.259 121.146 121.223 0.304 0.000 2.093 30 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 30 L C 2.046 179.009 176.870 0.156 0.000 1.085 30 L CA 1.566 56.605 54.840 0.331 0.000 0.755 30 L CB -0.316 41.911 42.059 0.281 0.000 0.904 30 L HN 0.351 nan 8.230 nan 0.000 0.435 31 D N -0.531 119.940 120.400 0.118 0.000 2.117 31 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 31 D C 2.260 178.576 176.300 0.026 0.000 0.982 31 D CA 1.116 55.154 54.000 0.064 0.000 0.828 31 D CB 0.014 40.851 40.800 0.062 0.000 0.967 31 D HN 0.223 nan 8.370 nan 0.000 0.464 32 V N 0.984 120.923 119.914 0.043 0.000 2.343 32 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 32 V C 2.656 178.650 176.094 -0.165 0.000 1.051 32 V CA 1.031 63.328 62.300 -0.006 0.000 1.036 32 V CB -0.325 31.570 31.823 0.121 0.000 0.654 32 V HN 0.038 nan 8.190 nan 0.000 0.451 33 V N -0.647 119.126 119.914 -0.235 0.000 2.244 33 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 33 V C 2.389 178.345 176.094 -0.231 0.000 1.042 33 V CA 2.025 64.068 62.300 -0.428 0.000 1.006 33 V CB -0.377 31.087 31.823 -0.599 0.000 0.641 33 V HN 0.422 nan 8.190 nan 0.000 0.446 34 V N 0.089 119.947 119.914 -0.093 0.000 2.220 34 V HA -0.365 3.755 4.120 -0.000 0.000 0.246 34 V C 2.444 178.506 176.094 -0.052 0.000 1.049 34 V CA 2.659 64.936 62.300 -0.040 0.000 1.003 34 V CB -0.564 31.270 31.823 0.019 0.000 0.634 34 V HN 0.686 nan 8.190 nan 0.000 0.444 35 Q N -0.348 119.427 119.800 -0.041 0.000 2.291 35 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 35 Q C 1.781 177.748 176.000 -0.055 0.000 0.976 35 Q CA 1.444 57.225 55.803 -0.036 0.000 0.875 35 Q CB -0.280 28.446 28.738 -0.019 0.000 0.927 35 Q HN 0.644 nan 8.270 nan 0.000 0.450 36 N N 0.591 119.236 118.700 -0.090 0.000 2.336 36 N HA -0.011 4.729 4.740 -0.000 0.000 0.189 36 N C -0.332 175.112 175.510 -0.111 0.000 1.113 36 N CA 0.117 53.105 53.050 -0.103 0.000 0.858 36 N CB 0.302 38.702 38.487 -0.145 0.000 0.970 36 N HN 0.210 nan 8.380 nan 0.000 0.471 37 N N 0.831 119.466 118.700 -0.108 0.000 2.738 37 N HA -0.176 4.563 4.740 -0.000 0.000 0.249 37 N C -0.811 174.624 175.510 -0.125 0.000 1.047 37 N CA 0.473 53.466 53.050 -0.095 0.000 0.707 37 N CB -1.381 37.069 38.487 -0.063 0.000 0.937 37 N HN 0.337 nan 8.380 nan 0.000 0.545 38 L N 0.239 121.345 121.223 -0.195 0.000 2.349 38 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 38 L C 0.964 177.729 176.870 -0.174 0.000 1.115 38 L CA -0.066 54.633 54.840 -0.235 0.000 0.820 38 L CB 0.819 42.620 42.059 -0.431 0.000 1.135 38 L HN 0.041 nan 8.230 nan 0.000 0.445 39 D N 5.173 125.500 120.400 -0.123 0.000 2.494 39 D HA 0.335 4.975 4.640 -0.000 0.000 0.217 39 D C -0.194 176.072 176.300 -0.058 0.000 1.153 39 D CA -0.312 53.646 54.000 -0.070 0.000 0.954 39 D CB -0.193 40.581 40.800 -0.043 0.000 1.034 39 D HN 0.389 nan 8.370 nan 0.000 0.518 40 I N 2.295 122.833 120.570 -0.053 0.000 2.405 40 I HA 0.230 4.400 4.170 -0.000 0.000 0.280 40 I C -0.057 176.121 176.117 0.101 0.000 1.027 40 I CA -1.019 60.285 61.300 0.007 0.000 1.161 40 I CB 1.417 39.379 38.000 -0.062 0.000 1.300 40 I HN 0.206 nan 8.210 nan 0.000 0.463 41 D N 6.152 126.605 120.400 0.087 0.000 3.659 41 D HA -0.034 4.606 4.640 -0.000 0.000 0.218 41 D C 1.299 177.675 176.300 0.127 0.000 1.220 41 D CA 1.502 55.559 54.000 0.094 0.000 0.803 41 D CB 0.094 40.945 40.800 0.084 0.000 1.180 41 D HN 0.919 nan 8.370 nan 0.000 0.610 42 G N 2.756 111.622 108.800 0.110 0.000 2.366 42 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.299 42 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.299 42 G C 0.053 175.033 174.900 0.133 0.000 1.020 42 G CA -0.239 44.923 45.100 0.103 0.000 1.026 42 G HN 0.475 nan 8.290 nan 0.000 0.512 43 F N 0.846 120.807 119.950 0.019 0.000 2.411 43 F HA 0.508 5.035 4.527 -0.000 0.000 0.350 43 F C 1.076 176.889 175.800 0.021 0.000 1.114 43 F CA 0.134 58.148 58.000 0.022 0.000 1.135 43 F CB 1.159 40.168 39.000 0.015 0.000 1.120 43 F HN 1.042 nan 8.300 nan 0.000 0.495 44 G N 4.599 113.281 108.800 -0.196 0.000 2.326 44 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.286 44 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.286 44 G C 0.696 175.599 174.900 0.005 0.000 1.096 44 G CA 0.182 45.248 45.100 -0.057 0.000 1.003 44 G HN 1.314 nan 8.290 nan 0.000 0.503 45 A N -0.468 122.336 122.820 -0.027 0.000 1.902 45 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 45 A C 2.731 180.315 177.584 0.000 0.000 1.181 45 A CA 2.555 54.592 52.037 -0.001 0.000 0.623 45 A CB -0.807 18.189 19.000 -0.006 0.000 0.818 45 A HN 2.052 nan 8.150 nan 0.000 0.443 46 C N -1.050 118.243 119.300 -0.013 0.000 2.576 46 C HA 0.406 4.866 4.460 -0.000 0.000 0.267 46 C C 0.586 175.578 174.990 0.003 0.000 1.364 46 C CA 0.185 59.200 59.018 -0.006 0.000 1.723 46 C CB -1.716 26.016 27.740 -0.013 0.000 1.778 46 C HN 0.642 nan 8.230 nan 0.000 0.572 47 E N 0.314 120.521 120.200 0.011 0.000 2.340 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.240 47 E C 0.850 177.466 176.600 0.026 0.000 1.154 47 E CA 0.622 57.039 56.400 0.027 0.000 0.717 47 E CB -1.905 27.810 29.700 0.026 0.000 1.250 47 E HN 1.440 nan 8.360 nan 0.000 0.386 48 G N 0.756 109.567 108.800 0.019 0.000 2.350 48 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.298 48 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.298 48 G C 0.457 175.365 174.900 0.013 0.000 1.037 48 G CA 0.937 46.050 45.100 0.022 0.000 1.074 48 G HN 0.742 nan 8.290 nan 0.000 0.511 49 T N -2.425 112.130 114.554 0.002 0.000 3.200 49 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 49 T C 1.016 175.713 174.700 -0.006 0.000 1.009 49 T CA 0.359 62.459 62.100 0.001 0.000 0.907 49 T CB 0.035 68.904 68.868 0.002 0.000 1.120 49 T HN 1.337 nan 8.240 nan 0.000 0.534 50 L N -0.073 121.143 121.223 -0.012 0.000 3.548 50 L HA -0.211 4.129 4.340 -0.000 0.000 0.443 50 L C 1.111 177.969 176.870 -0.020 0.000 1.286 50 L CA 0.427 55.256 54.840 -0.018 0.000 0.863 50 L CB -1.917 40.134 42.059 -0.014 0.000 1.734 50 L HN 0.558 nan 8.230 nan 0.000 0.873 51 A N -1.560 121.247 122.820 -0.022 0.000 2.551 51 A HA 0.522 4.842 4.320 -0.000 0.000 0.252 51 A C 0.613 178.182 177.584 -0.024 0.000 1.199 51 A CA 0.564 52.589 52.037 -0.019 0.000 0.972 51 A CB 0.362 19.355 19.000 -0.012 0.000 1.153 51 A HN 0.757 nan 8.150 nan 0.000 0.559 52 C N -2.879 116.399 119.300 -0.037 0.000 3.274 52 C HA 0.869 5.329 4.460 -0.000 0.000 0.371 52 C C 0.735 175.684 174.990 -0.068 0.000 2.432 52 C CA 0.315 59.306 59.018 -0.045 0.000 1.291 52 C CB 1.117 28.828 27.740 -0.048 0.000 2.851 52 C HN 0.705 nan 8.230 nan 0.000 0.456 53 S N -1.697 113.951 115.700 -0.085 0.000 3.067 53 S HA 0.122 4.592 4.470 -0.000 0.000 0.253 53 S C 0.703 175.217 174.600 -0.143 0.000 0.942 53 S CA 0.761 58.893 58.200 -0.114 0.000 1.197 53 S CB -0.813 62.319 63.200 -0.114 0.000 1.143 53 S HN 1.468 nan 8.310 nan 0.000 0.638 54 T N -0.701 113.749 114.554 -0.173 0.000 3.035 54 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 54 T C 1.763 176.125 174.700 -0.564 0.000 1.109 54 T CA 0.937 62.896 62.100 -0.235 0.000 1.119 54 T CB -1.163 67.610 68.868 -0.157 0.000 0.900 54 T HN 0.848 nan 8.240 nan 0.000 0.503 55 C N 0.746 119.647 119.300 -0.666 0.000 2.625 55 C HA 0.369 4.829 4.460 -0.000 0.000 0.285 55 C C 1.150 175.903 174.990 -0.395 0.000 1.279 55 C CA -1.593 56.700 59.018 -1.208 0.000 1.698 55 C CB -2.682 24.671 27.740 -0.644 0.000 1.821 55 C HN 0.676 nan 8.230 nan 0.000 0.600 56 H N 1.232 120.124 119.070 -0.297 0.000 3.094 56 H HA 0.377 4.933 4.556 -0.000 0.000 0.320 56 H C -0.749 174.596 175.328 0.029 0.000 1.000 56 H CA 0.283 56.270 56.048 -0.101 0.000 1.413 56 H CB 0.271 29.931 29.762 -0.169 0.000 1.405 56 H HN 0.526 nan 8.280 nan 0.000 0.586 57 L N 6.166 127.586 121.223 0.328 0.000 2.409 57 L HA 0.354 4.694 4.340 -0.000 0.000 0.262 57 L C -0.581 176.351 176.870 0.102 0.000 0.992 57 L CA -0.950 53.933 54.840 0.071 0.000 0.817 57 L CB 2.387 44.432 42.059 -0.024 0.000 1.350 57 L HN 0.640 nan 8.230 nan 0.000 0.411 58 I N 2.135 122.636 120.570 -0.116 0.000 2.337 58 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 58 I C -0.585 175.474 176.117 -0.096 0.000 1.041 58 I CA -0.255 61.024 61.300 -0.035 0.000 1.199 58 I CB 0.452 38.393 38.000 -0.098 0.000 1.370 58 I HN 0.259 nan 8.210 nan 0.000 0.470 59 F N 3.654 123.566 119.950 -0.064 0.000 2.403 59 F HA 0.253 4.780 4.527 -0.000 0.000 0.320 59 F C 1.228 176.970 175.800 -0.097 0.000 1.176 59 F CA -0.493 57.473 58.000 -0.057 0.000 1.206 59 F CB 0.412 39.441 39.000 0.047 0.000 1.235 59 F HN 0.374 nan 8.300 nan 0.000 0.565 60 E N 0.440 120.672 120.200 0.053 0.000 2.373 60 E HA -0.033 4.317 4.350 -0.000 0.000 0.267 60 E C 0.693 177.246 176.600 -0.078 0.000 1.032 60 E CA -0.203 56.145 56.400 -0.088 0.000 0.889 60 E CB 0.888 30.426 29.700 -0.271 0.000 0.984 60 E HN 0.492 nan 8.360 nan 0.000 0.425 61 Q N 2.366 122.155 119.800 -0.018 0.000 2.077 61 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 61 Q C 1.727 177.775 176.000 0.081 0.000 0.989 61 Q CA 2.436 58.280 55.803 0.068 0.000 0.853 61 Q CB -0.345 28.439 28.738 0.077 0.000 0.907 61 Q HN 0.742 nan 8.270 nan 0.000 0.418 62 H N -1.946 117.187 119.070 0.105 0.000 2.543 62 H HA 0.048 4.604 4.556 -0.000 0.000 0.286 62 H C 1.389 176.767 175.328 0.084 0.000 1.037 62 H CA 1.491 57.587 56.048 0.080 0.000 1.250 62 H CB -0.139 29.658 29.762 0.058 0.000 1.373 62 H HN 0.397 nan 8.280 nan 0.000 0.580 63 I N -1.514 118.933 120.570 -0.205 0.000 3.883 63 I HA -0.013 4.157 4.170 -0.000 0.000 0.305 63 I C 1.509 177.627 176.117 0.003 0.000 1.247 63 I CA 0.003 61.269 61.300 -0.058 0.000 1.350 63 I CB -0.028 37.915 38.000 -0.095 0.000 1.194 63 I HN 0.185 nan 8.210 nan 0.000 0.441 64 F N 2.797 122.686 119.950 -0.101 0.000 2.095 64 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 64 F C 2.224 177.965 175.800 -0.099 0.000 1.104 64 F CA 1.958 59.886 58.000 -0.121 0.000 1.232 64 F CB -0.266 38.701 39.000 -0.056 0.000 0.987 64 F HN 0.048 nan 8.300 nan 0.000 0.475 65 E N -0.338 119.824 120.200 -0.062 0.000 2.171 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 65 E C 0.945 177.435 176.600 -0.183 0.000 0.997 65 E CA 1.493 57.815 56.400 -0.129 0.000 0.810 65 E CB -0.210 29.495 29.700 0.007 0.000 0.738 65 E HN 0.259 nan 8.360 nan 0.000 0.467 66 K N 0.374 120.687 120.400 -0.144 0.000 2.832 66 K HA 0.278 4.598 4.320 -0.000 0.000 0.211 66 K C -0.482 176.020 176.600 -0.162 0.000 1.112 66 K CA 0.014 56.226 56.287 -0.124 0.000 1.108 66 K CB 0.403 32.873 32.500 -0.050 0.000 0.899 66 K HN -0.025 nan 8.250 nan 0.000 0.464 67 L N 0.642 121.701 121.223 -0.272 0.000 2.375 67 L HA 0.288 4.628 4.340 -0.000 0.000 0.268 67 L C 0.678 177.403 176.870 -0.241 0.000 1.058 67 L CA -1.107 53.566 54.840 -0.279 0.000 0.803 67 L CB 0.882 42.688 42.059 -0.422 0.000 1.212 67 L HN 0.173 nan 8.230 nan 0.000 0.451 68 E N 1.274 121.366 120.200 -0.180 0.000 2.508 68 E HA -0.031 4.319 4.350 -0.000 0.000 0.266 68 E C -0.133 176.372 176.600 -0.158 0.000 1.010 68 E CA 0.034 56.353 56.400 -0.136 0.000 0.955 68 E CB 0.628 30.269 29.700 -0.099 0.000 0.946 68 E HN 0.590 nan 8.360 nan 0.000 0.454 69 A N 4.300 127.046 122.820 -0.123 0.000 2.524 69 A HA 0.050 4.370 4.320 -0.000 0.000 0.250 69 A C 0.539 178.064 177.584 -0.098 0.000 1.078 69 A CA -0.029 51.938 52.037 -0.116 0.000 0.761 69 A CB -0.124 18.826 19.000 -0.083 0.000 1.012 69 A HN 0.662 nan 8.150 nan 0.000 0.500 70 I N 3.469 123.978 120.570 -0.101 0.000 2.588 70 I HA 0.201 4.371 4.170 -0.000 0.000 0.283 70 I C 1.080 177.170 176.117 -0.045 0.000 1.119 70 I CA 0.173 61.432 61.300 -0.067 0.000 1.419 70 I CB 0.849 38.821 38.000 -0.047 0.000 1.394 70 I HN 0.854 nan 8.210 nan 0.000 0.562 71 T N 2.257 116.790 114.554 -0.036 0.000 2.862 71 T HA 0.237 4.587 4.350 -0.000 0.000 0.276 71 T C 0.782 175.468 174.700 -0.022 0.000 0.974 71 T CA -0.689 61.394 62.100 -0.028 0.000 0.966 71 T CB 1.283 70.136 68.868 -0.025 0.000 1.072 71 T HN 0.578 nan 8.240 nan 0.000 0.538 72 D N 0.301 120.690 120.400 -0.019 0.000 2.144 72 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 72 D C 2.001 178.290 176.300 -0.018 0.000 0.978 72 D CA 0.909 54.898 54.000 -0.017 0.000 0.833 72 D CB 0.048 40.840 40.800 -0.014 0.000 0.961 72 D HN 0.623 nan 8.370 nan 0.000 0.470 73 E N 0.947 121.136 120.200 -0.018 0.000 2.160 73 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 73 E C 1.863 178.450 176.600 -0.021 0.000 0.991 73 E CA 0.674 57.064 56.400 -0.018 0.000 0.810 73 E CB -0.214 29.477 29.700 -0.015 0.000 0.742 73 E HN 0.539 nan 8.360 nan 0.000 0.466 74 E N 0.549 120.735 120.200 -0.023 0.000 2.140 74 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 74 E C 1.686 178.266 176.600 -0.034 0.000 0.973 74 E CA 0.243 56.627 56.400 -0.027 0.000 0.829 74 E CB 0.051 29.737 29.700 -0.023 0.000 0.781 74 E HN 0.256 nan 8.360 nan 0.000 0.466 75 N N 0.389 119.072 118.700 -0.028 0.000 2.244 75 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 75 N C 1.154 176.644 175.510 -0.034 0.000 1.016 75 N CA 0.942 53.974 53.050 -0.030 0.000 0.866 75 N CB 0.135 38.611 38.487 -0.019 0.000 0.980 75 N HN 0.101 nan 8.380 nan 0.000 0.430 76 D N 0.339 120.722 120.400 -0.029 0.000 2.144 76 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 76 D C 1.710 177.990 176.300 -0.033 0.000 0.984 76 D CA 1.060 55.045 54.000 -0.026 0.000 0.834 76 D CB 0.009 40.797 40.800 -0.020 0.000 0.955 76 D HN 0.253 nan 8.370 nan 0.000 0.465 77 M N -0.410 119.165 119.600 -0.042 0.000 2.435 77 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 77 M C 1.844 178.095 176.300 -0.083 0.000 1.104 77 M CA 0.308 55.576 55.300 -0.053 0.000 1.140 77 M CB -0.536 32.032 32.600 -0.053 0.000 1.372 77 M HN 0.024 nan 8.290 nan 0.000 0.456 78 L N 1.055 122.221 121.223 -0.096 0.000 2.217 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 78 L C 1.573 178.364 176.870 -0.132 0.000 1.107 78 L CA 1.641 56.388 54.840 -0.155 0.000 0.783 78 L CB -0.647 41.328 42.059 -0.139 0.000 0.919 78 L HN 0.188 nan 8.230 nan 0.000 0.442 79 D N -0.643 119.712 120.400 -0.075 0.000 2.219 79 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 79 D C 1.983 178.262 176.300 -0.035 0.000 0.970 79 D CA 1.070 55.041 54.000 -0.047 0.000 0.851 79 D CB 0.039 40.823 40.800 -0.027 0.000 0.943 79 D HN 0.361 nan 8.370 nan 0.000 0.488 80 L N 0.190 121.390 121.223 -0.040 0.000 2.591 80 L HA 0.222 4.562 4.340 -0.000 0.000 0.228 80 L C 0.957 177.820 176.870 -0.011 0.000 1.133 80 L CA -0.293 54.538 54.840 -0.014 0.000 0.880 80 L CB -0.133 41.919 42.059 -0.012 0.000 1.033 80 L HN -0.147 nan 8.230 nan 0.000 0.450 81 A N 0.090 122.870 122.820 -0.067 0.000 2.310 81 A HA 0.467 4.787 4.320 -0.000 0.000 0.299 81 A C -0.564 177.018 177.584 -0.004 0.000 1.147 81 A CA -0.417 51.557 52.037 -0.105 0.000 0.818 81 A CB 0.216 19.047 19.000 -0.282 0.000 1.096 81 A HN 0.265 nan 8.150 nan 0.000 0.495 82 Y N -0.394 119.963 120.300 0.094 0.000 2.374 82 Y HA 0.576 5.126 4.550 -0.000 0.000 0.322 82 Y C 1.035 177.023 175.900 0.147 0.000 1.275 82 Y CA -1.256 56.897 58.100 0.088 0.000 1.307 82 Y CB 0.320 38.815 38.460 0.057 0.000 1.282 82 Y HN 1.542 nan 8.280 nan 0.000 0.509 83 G N 0.964 109.986 108.800 0.370 0.000 2.225 83 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 83 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 83 G C -0.511 174.513 174.900 0.207 0.000 1.024 83 G CA 0.101 45.350 45.100 0.247 0.000 0.784 83 G HN 0.806 nan 8.290 nan 0.000 0.507 84 L N 1.746 123.091 121.223 0.204 0.000 2.455 84 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 84 L C 1.211 178.135 176.870 0.090 0.000 1.174 84 L CA 1.165 56.103 54.840 0.163 0.000 0.869 84 L CB 0.748 42.830 42.059 0.039 0.000 1.130 84 L HN 0.588 nan 8.230 nan 0.000 0.474 85 T N -0.603 113.993 114.554 0.070 0.000 2.762 85 T HA 0.399 4.749 4.350 -0.000 0.000 0.272 85 T C 0.376 175.033 174.700 -0.071 0.000 0.982 85 T CA -0.578 61.518 62.100 -0.006 0.000 1.013 85 T CB 0.877 69.728 68.868 -0.029 0.000 1.309 85 T HN 0.512 nan 8.240 nan 0.000 0.572 86 D N -0.258 120.067 120.400 -0.125 0.000 2.340 86 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 86 D C 1.008 176.996 176.300 -0.519 0.000 1.039 86 D CA 0.350 54.239 54.000 -0.184 0.000 0.866 86 D CB 0.283 41.021 40.800 -0.103 0.000 0.913 86 D HN 0.430 nan 8.370 nan 0.000 0.523 87 R N 0.005 120.150 120.500 -0.591 0.000 2.662 87 R HA 0.229 4.569 4.340 -0.000 0.000 0.396 87 R C -0.119 175.843 176.300 -0.563 0.000 1.096 87 R CA -0.146 55.283 56.100 -1.119 0.000 1.081 87 R CB 0.991 30.966 30.300 -0.541 0.000 1.382 87 R HN -0.170 nan 8.270 nan 0.000 0.580 88 S N 0.985 116.526 115.700 -0.264 0.000 2.562 88 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 88 S C -0.040 174.674 174.600 0.190 0.000 1.281 88 S CA -0.532 57.740 58.200 0.120 0.000 1.045 88 S CB 1.127 64.436 63.200 0.182 0.000 0.962 88 S HN 0.144 nan 8.310 nan 0.000 0.503 89 R N 0.922 121.616 120.500 0.322 0.000 2.710 89 R HA 0.365 4.705 4.340 -0.000 0.000 0.270 89 R C -1.488 174.967 176.300 0.259 0.000 1.021 89 R CA -0.720 55.522 56.100 0.237 0.000 0.889 89 R CB 0.828 31.208 30.300 0.132 0.000 1.243 89 R HN 0.551 nan 8.270 nan 0.000 0.464 90 L N 1.736 123.037 121.223 0.131 0.000 2.325 90 L HA 0.201 4.541 4.340 -0.000 0.000 0.284 90 L C 1.789 178.770 176.870 0.186 0.000 1.089 90 L CA 0.041 54.944 54.840 0.105 0.000 0.836 90 L CB 1.074 43.143 42.059 0.016 0.000 1.184 90 L HN 0.935 nan 8.230 nan 0.000 0.444 91 G N 2.602 111.562 108.800 0.267 0.000 2.547 91 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.221 91 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.221 91 G C 1.479 176.549 174.900 0.284 0.000 1.140 91 G CA 1.282 46.609 45.100 0.380 0.000 0.760 91 G HN 0.880 nan 8.290 nan 0.000 0.583 92 C N -0.986 118.421 119.300 0.177 0.000 2.511 92 C HA 0.262 4.722 4.460 -0.000 0.000 0.277 92 C C 2.104 177.151 174.990 0.095 0.000 1.451 92 C CA 0.381 59.480 59.018 0.135 0.000 1.735 92 C CB -0.427 27.361 27.740 0.081 0.000 1.704 92 C HN 0.353 nan 8.230 nan 0.000 0.571 93 Q N 0.467 120.320 119.800 0.089 0.000 2.319 93 Q HA 0.361 4.701 4.340 -0.000 0.000 0.209 93 Q C 0.362 176.385 176.000 0.038 0.000 0.884 93 Q CA 0.382 56.213 55.803 0.046 0.000 0.938 93 Q CB 0.446 29.197 28.738 0.021 0.000 1.098 93 Q HN 0.616 nan 8.270 nan 0.000 0.517 94 I N 1.288 121.908 120.570 0.083 0.000 2.307 94 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 94 I C -0.092 176.083 176.117 0.096 0.000 1.021 94 I CA -0.765 60.572 61.300 0.061 0.000 1.224 94 I CB 0.503 38.561 38.000 0.097 0.000 1.376 94 I HN -0.076 nan 8.210 nan 0.000 0.470 95 C N 6.872 126.204 119.300 0.053 0.000 2.369 95 C HA 0.420 4.880 4.460 -0.000 0.000 0.358 95 C C 0.978 176.003 174.990 0.058 0.000 1.274 95 C CA -0.807 58.246 59.018 0.058 0.000 1.935 95 C CB 0.430 28.190 27.740 0.034 0.000 2.431 95 C HN 0.567 nan 8.230 nan 0.000 0.545 96 L N 3.505 124.772 121.223 0.072 0.000 2.506 96 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 96 L C 0.991 177.887 176.870 0.042 0.000 1.228 96 L CA 0.799 55.679 54.840 0.067 0.000 0.850 96 L CB 0.397 42.496 42.059 0.067 0.000 1.110 96 L HN 0.911 nan 8.230 nan 0.000 0.496 97 T N -1.681 112.897 114.554 0.039 0.000 2.887 97 T HA 0.255 4.605 4.350 -0.000 0.000 0.292 97 T C 0.514 175.232 174.700 0.028 0.000 1.087 97 T CA -0.995 61.121 62.100 0.027 0.000 1.009 97 T CB 1.859 70.738 68.868 0.018 0.000 1.203 97 T HN 0.547 nan 8.240 nan 0.000 0.518 98 K N 0.006 120.419 120.400 0.022 0.000 2.209 98 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 98 K C 2.071 178.687 176.600 0.028 0.000 1.048 98 K CA 1.201 57.501 56.287 0.022 0.000 0.940 98 K CB -0.630 31.879 32.500 0.016 0.000 0.729 98 K HN 0.699 nan 8.250 nan 0.000 0.451 99 A N 0.130 122.970 122.820 0.034 0.000 2.238 99 A HA 0.038 4.358 4.320 -0.000 0.000 0.208 99 A C 1.642 179.269 177.584 0.072 0.000 1.177 99 A CA 0.481 52.547 52.037 0.048 0.000 0.804 99 A CB -0.210 18.818 19.000 0.048 0.000 0.823 99 A HN 0.279 nan 8.150 nan 0.000 0.482 100 M N -0.321 119.317 119.600 0.063 0.000 2.541 100 M HA 0.029 4.509 4.480 -0.000 0.000 0.252 100 M C 0.245 176.573 176.300 0.048 0.000 1.125 100 M CA 0.052 55.396 55.300 0.074 0.000 1.091 100 M CB 0.011 32.655 32.600 0.074 0.000 1.420 100 M HN 0.286 nan 8.290 nan 0.000 0.486 101 D N 2.074 122.493 120.400 0.032 0.000 2.583 101 D HA -0.144 4.496 4.640 -0.000 0.000 0.232 101 D C 0.265 176.569 176.300 0.007 0.000 1.128 101 D CA 0.968 54.972 54.000 0.006 0.000 0.859 101 D CB 0.416 41.223 40.800 0.012 0.000 1.169 101 D HN 0.310 nan 8.370 nan 0.000 0.481 102 N N 0.923 119.589 118.700 -0.056 0.000 2.936 102 N HA -0.210 4.530 4.740 -0.000 0.000 0.236 102 N C 0.552 176.091 175.510 0.048 0.000 0.930 102 N CA 1.070 54.098 53.050 -0.036 0.000 0.966 102 N CB -1.526 37.010 38.487 0.081 0.000 1.090 102 N HN 0.668 nan 8.380 nan 0.000 0.592 103 M N -0.383 119.225 119.600 0.014 0.000 2.113 103 M HA 0.274 4.754 4.480 -0.000 0.000 0.288 103 M C -0.123 176.185 176.300 0.013 0.000 1.225 103 M CA 0.617 55.952 55.300 0.057 0.000 1.148 103 M CB 0.441 33.059 32.600 0.029 0.000 1.388 103 M HN -0.009 nan 8.290 nan 0.000 0.469 104 T N 2.269 116.815 114.554 -0.013 0.000 2.906 104 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 104 T C -0.629 173.937 174.700 -0.222 0.000 1.002 104 T CA -0.826 61.235 62.100 -0.065 0.000 0.988 104 T CB 1.126 70.007 68.868 0.021 0.000 0.972 104 T HN 0.662 nan 8.240 nan 0.000 0.447 105 V N 1.992 121.650 119.914 -0.428 0.000 2.472 105 V HA 0.741 4.861 4.120 -0.000 0.000 0.290 105 V C -0.069 175.812 176.094 -0.356 0.000 1.037 105 V CA -1.137 60.826 62.300 -0.563 0.000 0.908 105 V CB 1.525 32.779 31.823 -0.948 0.000 0.985 105 V HN 0.810 nan 8.190 nan 0.000 0.454 106 R N 3.204 123.548 120.500 -0.260 0.000 2.387 106 R HA 0.677 5.017 4.340 -0.000 0.000 0.314 106 R C -1.264 174.961 176.300 -0.125 0.000 0.958 106 R CA -0.628 55.386 56.100 -0.143 0.000 0.846 106 R CB 1.930 32.167 30.300 -0.104 0.000 1.147 106 R HN 0.781 nan 8.270 nan 0.000 0.447 107 V N 7.204 127.088 119.914 -0.050 0.000 2.470 107 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 107 V C -1.699 174.360 176.094 -0.059 0.000 1.040 107 V CA -1.402 60.887 62.300 -0.019 0.000 1.008 107 V CB 0.808 32.682 31.823 0.086 0.000 0.990 107 V HN 0.792 nan 8.190 nan 0.000 0.477 108 P HA 0.248 nan 4.420 nan 0.000 0.267 108 P C -0.015 177.344 177.300 0.099 0.000 1.205 108 P CA 0.720 63.752 63.100 -0.114 0.000 0.765 108 P CB 1.047 32.532 31.700 -0.358 0.000 0.828 109 D N 1.989 122.469 120.400 0.133 0.000 3.221 109 D HA 0.533 5.173 4.640 -0.000 0.000 0.207 109 D C 0.722 177.098 176.300 0.127 0.000 1.292 109 D CA 0.774 54.869 54.000 0.158 0.000 1.410 109 D CB -0.310 40.534 40.800 0.073 0.000 0.956 109 D HN 0.620 nan 8.370 nan 0.000 0.177 110 A N -1.837 121.016 122.820 0.055 0.000 5.938 110 A HA -0.019 4.301 4.320 -0.000 0.000 0.284 110 A C 0.632 178.199 177.584 -0.027 0.000 1.994 110 A CA 0.927 52.977 52.037 0.023 0.000 0.717 110 A CB -1.635 17.393 19.000 0.046 0.000 1.191 110 A HN 1.535 nan 8.150 nan 0.000 0.377 111 V N 1.196 121.088 119.914 -0.036 0.000 2.322 111 V HA 0.419 4.539 4.120 -0.000 0.000 0.258 111 V C 1.302 177.315 176.094 -0.135 0.000 1.074 111 V CA 0.792 63.046 62.300 -0.076 0.000 0.909 111 V CB 0.444 32.241 31.823 -0.043 0.000 1.090 111 V HN 1.543 nan 8.190 nan 0.000 0.486 112 S N 0.894 116.423 115.700 -0.285 0.000 2.539 112 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 112 S C 1.211 175.642 174.600 -0.281 0.000 0.987 112 S CA 0.220 58.139 58.200 -0.467 0.000 0.929 112 S CB -0.073 62.317 63.200 -1.351 0.000 0.832 112 S HN 0.692 nan 8.310 nan 0.000 0.492 113 D N 2.353 122.648 120.400 -0.175 0.000 2.311 113 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 113 D C 1.882 178.137 176.300 -0.074 0.000 0.972 113 D CA 1.061 54.996 54.000 -0.108 0.000 0.887 113 D CB -0.288 40.468 40.800 -0.074 0.000 0.915 113 D HN 0.553 nan 8.370 nan 0.000 0.497 114 A N 0.594 123.372 122.820 -0.070 0.000 2.015 114 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 114 A C 2.100 179.672 177.584 -0.020 0.000 1.163 114 A CA 1.262 53.279 52.037 -0.034 0.000 0.646 114 A CB -0.544 18.444 19.000 -0.019 0.000 0.806 114 A HN 0.455 nan 8.150 nan 0.000 0.448 115 R N -0.446 120.037 120.500 -0.030 0.000 2.299 115 R HA 0.093 4.433 4.340 -0.000 0.000 0.197 115 R C -0.614 175.686 176.300 0.000 0.000 0.971 115 R CA 0.630 56.734 56.100 0.007 0.000 1.030 115 R CB -0.109 30.219 30.300 0.047 0.000 0.932 115 R HN 0.241 nan 8.270 nan 0.000 0.477 116 E N 1.404 121.592 120.200 -0.020 0.000 2.042 116 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 116 E C -1.326 175.267 176.600 -0.010 0.000 0.975 116 E CA -0.181 56.210 56.400 -0.014 0.000 0.799 116 E CB 1.570 31.255 29.700 -0.025 0.000 1.131 116 E HN 0.209 nan 8.360 nan 0.000 0.423 117 S N 0.000 115.698 115.700 -0.003 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 117 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 117 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517