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 1yv0_1_I DATA FIRST_RESID 3 DATA SEQUENCE EEKKRRAATA RRQHLKSAML QLAVTEIEKE AAAKEVEKQN YLAEHSPPLS DATA SEQUENCE LPGSMQELQE LSKKLHAKID SVDEERYDTE VKLQKTNKEL EDLSQKLFDL DATA SEQUENCE RGKFKRPPLR RVRMSA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.401 56.400 0.001 0.000 0.976 3 E CB 0.000 29.700 29.700 0.001 0.000 0.812 4 E N 1.528 121.729 120.200 0.001 0.000 2.476 4 E HA -0.358 3.992 4.350 0.000 0.000 0.254 4 E C 1.490 178.091 176.600 0.002 0.000 1.412 4 E CA 1.689 58.090 56.400 0.002 0.000 0.992 4 E CB -0.595 29.106 29.700 0.002 0.000 0.987 4 E HN 0.441 nan 8.360 nan 0.000 0.617 5 K N 2.333 122.734 120.400 0.001 0.000 2.097 5 K HA -0.343 3.977 4.320 0.000 0.000 0.214 5 K C 1.543 178.144 176.600 0.001 0.000 1.052 5 K CA 2.469 58.756 56.287 0.001 0.000 0.932 5 K CB -0.865 31.635 32.500 0.000 0.000 0.716 5 K HN 0.559 nan 8.250 nan 0.000 0.455 6 K N 1.740 122.140 120.400 0.001 0.000 2.640 6 K HA -0.120 4.200 4.320 0.000 0.000 0.193 6 K C 1.046 177.647 176.600 0.003 0.000 1.036 6 K CA 0.644 56.932 56.287 0.001 0.000 0.962 6 K CB -0.261 32.240 32.500 0.002 0.000 0.791 6 K HN 0.242 nan 8.250 nan 0.000 0.491 7 R N 1.290 121.791 120.500 0.003 0.000 3.192 7 R HA 0.098 4.438 4.340 0.000 0.000 0.264 7 R C 0.223 176.526 176.300 0.005 0.000 1.464 7 R CA -0.076 56.026 56.100 0.005 0.000 1.309 7 R CB 0.088 30.391 30.300 0.004 0.000 1.283 7 R HN 0.051 nan 8.270 nan 0.000 0.584 8 R N -1.280 119.222 120.500 0.003 0.000 2.307 8 R HA 0.248 4.588 4.340 0.000 0.000 0.200 8 R C 1.396 177.698 176.300 0.002 0.000 0.893 8 R CA 0.884 56.985 56.100 0.002 0.000 1.042 8 R CB 0.622 30.921 30.300 -0.001 0.000 1.059 8 R HN 0.246 nan 8.270 nan 0.000 0.530 9 A N -0.286 122.536 122.820 0.004 0.000 2.063 9 A HA 0.332 4.652 4.320 0.000 0.000 0.211 9 A C 1.954 179.549 177.584 0.018 0.000 1.177 9 A CA 0.727 52.768 52.037 0.007 0.000 0.759 9 A CB -0.136 18.866 19.000 0.004 0.000 0.857 9 A HN 0.225 nan 8.150 nan 0.000 0.468 10 A N -0.176 122.654 122.820 0.016 0.000 2.015 10 A HA -0.017 4.303 4.320 0.000 0.000 0.219 10 A C 2.157 179.755 177.584 0.023 0.000 1.163 10 A CA 2.233 54.281 52.037 0.019 0.000 0.646 10 A CB -0.753 18.255 19.000 0.013 0.000 0.806 10 A HN 0.431 nan 8.150 nan 0.000 0.448 11 T N -0.477 114.090 114.554 0.022 0.000 2.953 11 T HA 0.253 4.603 4.350 0.000 0.000 0.247 11 T C 2.289 177.012 174.700 0.038 0.000 1.029 11 T CA 0.876 62.990 62.100 0.025 0.000 1.144 11 T CB -0.613 68.266 68.868 0.018 0.000 0.870 11 T HN 0.532 nan 8.240 nan 0.000 0.446 12 A N 2.863 125.703 122.820 0.034 0.000 1.909 12 A HA -0.287 4.034 4.320 0.000 0.000 0.221 12 A C 2.390 180.038 177.584 0.106 0.000 1.223 12 A CA 1.774 53.836 52.037 0.042 0.000 0.658 12 A CB -0.652 18.352 19.000 0.007 0.000 0.831 12 A HN 0.265 nan 8.150 nan 0.000 0.462 13 R N -1.147 119.414 120.500 0.102 0.000 2.151 13 R HA -0.108 4.232 4.340 0.000 0.000 0.220 13 R C 2.276 178.628 176.300 0.088 0.000 1.120 13 R CA 1.502 57.682 56.100 0.133 0.000 0.882 13 R CB -0.817 29.530 30.300 0.079 0.000 0.806 13 R HN 0.571 nan 8.270 nan 0.000 0.440 14 R N 0.396 120.924 120.500 0.048 0.000 2.246 14 R HA -0.238 4.102 4.340 0.000 0.000 0.266 14 R C 2.158 178.477 176.300 0.031 0.000 1.163 14 R CA 1.863 57.980 56.100 0.028 0.000 0.992 14 R CB -0.155 30.159 30.300 0.022 0.000 0.895 14 R HN 0.446 nan 8.270 nan 0.000 0.465 15 Q N -1.502 118.330 119.800 0.054 0.000 2.178 15 Q HA -0.087 4.253 4.340 0.000 0.000 0.195 15 Q C 1.962 178.014 176.000 0.087 0.000 0.960 15 Q CA 1.006 56.842 55.803 0.055 0.000 0.843 15 Q CB -0.545 28.225 28.738 0.053 0.000 0.927 15 Q HN 0.471 nan 8.270 nan 0.000 0.487 16 H N 1.090 120.160 119.070 0.001 0.000 2.489 16 H HA -0.008 4.548 4.556 0.000 0.000 0.295 16 H C 1.758 177.086 175.328 0.001 0.000 1.082 16 H CA 1.105 57.154 56.048 0.001 0.000 1.295 16 H CB -0.109 29.654 29.762 0.001 0.000 1.380 16 H HN 0.067 nan 8.280 nan 0.000 0.548 17 L N -0.233 120.968 121.223 -0.037 0.000 2.062 17 L HA -0.044 4.296 4.340 0.000 0.000 0.202 17 L C 2.430 179.264 176.870 -0.060 0.000 1.079 17 L CA 0.997 55.783 54.840 -0.090 0.000 0.755 17 L CB -0.264 41.774 42.059 -0.035 0.000 0.913 17 L HN 0.131 nan 8.230 nan 0.000 0.445 18 K N -0.296 120.092 120.400 -0.021 0.000 2.228 18 K HA -0.236 4.084 4.320 0.000 0.000 0.205 18 K C 2.227 178.816 176.600 -0.019 0.000 1.045 18 K CA 1.547 57.825 56.287 -0.014 0.000 0.931 18 K CB -0.299 32.201 32.500 0.000 0.000 0.727 18 K HN 0.181 nan 8.250 nan 0.000 0.458 19 S N 0.533 116.220 115.700 -0.022 0.000 2.383 19 S HA -0.181 4.289 4.470 0.000 0.000 0.229 19 S C 1.992 176.568 174.600 -0.041 0.000 1.030 19 S CA 1.276 59.465 58.200 -0.019 0.000 1.002 19 S CB -0.117 63.080 63.200 -0.004 0.000 0.829 19 S HN 0.415 nan 8.310 nan 0.000 0.467 20 A N 1.382 124.159 122.820 -0.071 0.000 1.872 20 A HA 0.116 4.436 4.320 0.000 0.000 0.214 20 A C 2.240 179.799 177.584 -0.041 0.000 1.187 20 A CA 1.286 53.282 52.037 -0.069 0.000 0.614 20 A CB -0.664 18.278 19.000 -0.096 0.000 0.826 20 A HN 0.591 nan 8.150 nan 0.000 0.442 21 M N -0.334 119.246 119.600 -0.035 0.000 2.255 21 M HA -0.244 4.237 4.480 0.000 0.000 0.260 21 M C 2.226 178.516 176.300 -0.017 0.000 1.069 21 M CA 2.040 57.326 55.300 -0.023 0.000 1.089 21 M CB -0.829 31.761 32.600 -0.017 0.000 1.269 21 M HN 0.417 nan 8.290 nan 0.000 0.434 22 L N -0.622 120.593 121.223 -0.014 0.000 1.989 22 L HA -0.264 4.076 4.340 0.000 0.000 0.211 22 L C 2.550 179.414 176.870 -0.010 0.000 1.071 22 L CA 1.529 56.364 54.840 -0.009 0.000 0.749 22 L CB -1.015 41.041 42.059 -0.005 0.000 0.890 22 L HN 0.461 nan 8.230 nan 0.000 0.431 23 Q N 0.039 119.831 119.800 -0.013 0.000 2.468 23 Q HA -0.242 4.098 4.340 0.000 0.000 0.216 23 Q C 2.103 178.096 176.000 -0.012 0.000 0.991 23 Q CA 1.298 57.094 55.803 -0.012 0.000 0.900 23 Q CB 0.029 28.757 28.738 -0.018 0.000 0.930 23 Q HN 0.551 nan 8.270 nan 0.000 0.473 24 L N -1.338 119.877 121.223 -0.013 0.000 2.185 24 L HA 0.064 4.404 4.340 0.000 0.000 0.198 24 L C 2.238 179.103 176.870 -0.008 0.000 1.079 24 L CA 0.845 55.678 54.840 -0.012 0.000 0.780 24 L CB -0.354 41.696 42.059 -0.014 0.000 0.955 24 L HN 0.198 nan 8.230 nan 0.000 0.462 25 A N -0.559 122.256 122.820 -0.008 0.000 1.948 25 A HA -0.250 4.070 4.320 0.000 0.000 0.220 25 A C 2.288 179.869 177.584 -0.005 0.000 1.177 25 A CA 2.018 54.051 52.037 -0.006 0.000 0.636 25 A CB -1.164 17.832 19.000 -0.006 0.000 0.815 25 A HN 0.366 nan 8.150 nan 0.000 0.449 26 V N -0.535 119.377 119.914 -0.005 0.000 2.219 26 V HA -0.273 3.847 4.120 0.000 0.000 0.248 26 V C 2.567 178.659 176.094 -0.003 0.000 1.053 26 V CA 3.387 65.685 62.300 -0.003 0.000 1.009 26 V CB -1.010 30.811 31.823 -0.003 0.000 0.636 26 V HN 0.650 nan 8.190 nan 0.000 0.445 27 T N -1.258 113.294 114.554 -0.004 0.000 2.833 27 T HA -0.230 4.120 4.350 0.000 0.000 0.269 27 T C 1.770 176.468 174.700 -0.003 0.000 1.054 27 T CA 1.979 64.077 62.100 -0.003 0.000 1.135 27 T CB -0.439 68.427 68.868 -0.003 0.000 0.869 27 T HN 0.692 nan 8.240 nan 0.000 0.466 28 E N 0.207 120.404 120.200 -0.004 0.000 2.338 28 E HA 0.038 4.388 4.350 0.000 0.000 0.197 28 E C 1.884 178.482 176.600 -0.004 0.000 1.007 28 E CA 0.562 56.959 56.400 -0.004 0.000 0.849 28 E CB -0.455 29.242 29.700 -0.005 0.000 0.774 28 E HN 0.641 nan 8.360 nan 0.000 0.506 29 I N 0.919 121.487 120.570 -0.004 0.000 2.133 29 I HA -0.235 3.935 4.170 0.000 0.000 0.238 29 I C 1.924 178.039 176.117 -0.003 0.000 1.074 29 I CA 1.613 62.911 61.300 -0.004 0.000 1.342 29 I CB -0.360 37.638 38.000 -0.003 0.000 1.053 29 I HN 0.260 nan 8.210 nan 0.000 0.404 30 E N 1.094 121.292 120.200 -0.002 0.000 2.505 30 E HA -0.111 4.239 4.350 0.000 0.000 0.197 30 E C 1.399 177.998 176.600 -0.001 0.000 1.111 30 E CA 0.355 56.754 56.400 -0.002 0.000 0.887 30 E CB 0.077 29.776 29.700 -0.001 0.000 0.913 30 E HN 0.480 nan 8.360 nan 0.000 0.517 31 K N 0.869 121.268 120.400 -0.002 0.000 2.216 31 K HA -0.020 4.300 4.320 0.000 0.000 0.207 31 K C 1.869 178.468 176.600 -0.001 0.000 1.041 31 K CA 0.411 56.697 56.287 -0.001 0.000 0.966 31 K CB 0.039 32.538 32.500 -0.001 0.000 0.955 31 K HN 0.074 nan 8.250 nan 0.000 0.468 32 E N 1.093 121.291 120.200 -0.003 0.000 2.501 32 E HA -0.169 4.181 4.350 0.000 0.000 0.203 32 E C 1.114 177.711 176.600 -0.005 0.000 1.072 32 E CA 0.641 57.039 56.400 -0.004 0.000 0.885 32 E CB 0.174 29.871 29.700 -0.006 0.000 0.813 32 E HN 0.297 nan 8.360 nan 0.000 0.556 33 A N 0.764 123.582 122.820 -0.004 0.000 1.963 33 A HA 0.349 4.669 4.320 0.000 0.000 0.211 33 A C 2.287 179.870 177.584 -0.001 0.000 1.380 33 A CA 0.642 52.677 52.037 -0.004 0.000 0.690 33 A CB -0.607 18.391 19.000 -0.004 0.000 1.060 33 A HN 0.286 nan 8.150 nan 0.000 0.498 34 A N -0.123 122.697 122.820 0.001 0.000 2.186 34 A HA 0.198 4.518 4.320 0.000 0.000 0.219 34 A C 2.120 179.707 177.584 0.005 0.000 1.159 34 A CA 2.048 54.087 52.037 0.003 0.000 0.680 34 A CB -0.634 18.367 19.000 0.003 0.000 0.787 34 A HN 0.956 nan 8.150 nan 0.000 0.467 35 A N -0.612 122.210 122.820 0.003 0.000 1.887 35 A HA 0.153 4.473 4.320 0.000 0.000 0.210 35 A C 1.879 179.466 177.584 0.005 0.000 1.221 35 A CA 1.366 53.406 52.037 0.005 0.000 0.635 35 A CB -0.245 18.757 19.000 0.003 0.000 0.881 35 A HN 0.281 nan 8.150 nan 0.000 0.456 36 K N 0.257 120.656 120.400 -0.002 0.000 2.519 36 K HA -0.113 4.207 4.320 0.000 0.000 0.196 36 K C 1.612 178.211 176.600 -0.003 0.000 1.041 36 K CA 1.264 57.546 56.287 -0.008 0.000 0.954 36 K CB -0.022 32.470 32.500 -0.014 0.000 0.774 36 K HN 0.520 nan 8.250 nan 0.000 0.480 37 E N -0.957 119.245 120.200 0.004 0.000 2.250 37 E HA -0.029 4.321 4.350 0.000 0.000 0.192 37 E C 1.215 177.826 176.600 0.018 0.000 0.986 37 E CA 0.851 57.257 56.400 0.009 0.000 0.849 37 E CB 0.246 29.951 29.700 0.008 0.000 0.797 37 E HN 0.063 nan 8.360 nan 0.000 0.482 38 V N 0.193 120.119 119.914 0.020 0.000 2.672 38 V HA 0.063 4.184 4.120 0.000 0.000 0.242 38 V C 2.193 178.314 176.094 0.045 0.000 1.059 38 V CA 1.041 63.359 62.300 0.030 0.000 1.081 38 V CB -0.427 31.410 31.823 0.023 0.000 0.752 38 V HN 0.195 nan 8.190 nan 0.000 0.472 39 E N 0.614 120.836 120.200 0.036 0.000 2.273 39 E HA -0.263 4.087 4.350 0.000 0.000 0.198 39 E C 1.921 178.563 176.600 0.071 0.000 1.002 39 E CA 1.322 57.750 56.400 0.047 0.000 0.828 39 E CB 0.112 29.819 29.700 0.011 0.000 0.747 39 E HN 0.567 nan 8.360 nan 0.000 0.491 40 K N -0.151 120.280 120.400 0.052 0.000 2.118 40 K HA -0.095 4.225 4.320 0.000 0.000 0.204 40 K C 1.974 178.645 176.600 0.117 0.000 1.049 40 K CA 0.684 57.009 56.287 0.064 0.000 1.016 40 K CB 0.020 32.539 32.500 0.032 0.000 1.204 40 K HN -0.098 nan 8.250 nan 0.000 0.456 41 Q N 1.063 120.911 119.800 0.079 0.000 2.315 41 Q HA -0.250 4.090 4.340 0.000 0.000 0.213 41 Q C 1.562 177.608 176.000 0.077 0.000 0.994 41 Q CA 1.868 57.716 55.803 0.074 0.000 0.906 41 Q CB -0.816 27.950 28.738 0.046 0.000 0.918 41 Q HN 0.487 nan 8.270 nan 0.000 0.427 42 N N -0.782 117.969 118.700 0.085 0.000 2.135 42 N HA -0.148 4.592 4.740 0.000 0.000 0.186 42 N C 1.663 177.226 175.510 0.089 0.000 1.027 42 N CA 0.696 53.788 53.050 0.070 0.000 0.849 42 N CB -0.244 38.282 38.487 0.065 0.000 1.002 42 N HN 0.244 nan 8.380 nan 0.000 0.425 43 Y N 1.508 121.817 120.300 0.015 0.000 2.497 43 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 43 Y C 1.893 177.817 175.900 0.040 0.000 1.137 43 Y CA 0.743 58.856 58.100 0.022 0.000 1.285 43 Y CB 0.080 38.557 38.460 0.027 0.000 0.991 43 Y HN 0.056 nan 8.280 nan 0.000 0.556 44 L N -0.983 120.346 121.223 0.175 0.000 2.298 44 L HA 0.093 4.433 4.340 0.000 0.000 0.209 44 L C 2.500 179.397 176.870 0.045 0.000 1.084 44 L CA 0.940 55.858 54.840 0.129 0.000 0.816 44 L CB -0.485 41.654 42.059 0.133 0.000 0.967 44 L HN 0.250 nan 8.230 nan 0.000 0.460 45 A N 0.731 123.565 122.820 0.023 0.000 2.104 45 A HA -0.270 4.050 4.320 0.000 0.000 0.223 45 A C 1.921 179.492 177.584 -0.021 0.000 1.164 45 A CA 2.326 54.365 52.037 0.003 0.000 0.659 45 A CB -0.433 18.565 19.000 -0.003 0.000 0.808 45 A HN 0.769 nan 8.150 nan 0.000 0.465 46 E N -3.740 116.424 120.200 -0.059 0.000 2.453 46 E HA 0.006 4.356 4.350 0.000 0.000 0.211 46 E C 1.511 178.065 176.600 -0.077 0.000 0.897 46 E CA -0.035 56.313 56.400 -0.088 0.000 1.063 46 E CB -0.516 29.095 29.700 -0.149 0.000 1.080 46 E HN 0.549 nan 8.360 nan 0.000 0.512 47 H N 1.199 120.207 119.070 -0.105 0.000 2.543 47 H HA 0.117 4.673 4.556 0.000 0.000 0.286 47 H C -0.010 175.297 175.328 -0.035 0.000 1.037 47 H CA 1.367 57.371 56.048 -0.074 0.000 1.250 47 H CB 0.659 30.387 29.762 -0.057 0.000 1.373 47 H HN 0.165 nan 8.280 nan 0.000 0.580 48 S N 0.220 115.972 115.700 0.086 0.000 2.891 48 S HA 0.219 4.689 4.470 0.000 0.000 0.141 48 S C -2.801 171.817 174.600 0.029 0.000 0.993 48 S CA -1.015 57.215 58.200 0.051 0.000 1.051 48 S CB 0.117 63.347 63.200 0.051 0.000 1.657 48 S HN -0.022 nan 8.310 nan 0.000 0.482 49 P HA 0.255 nan 4.420 nan 0.000 0.274 49 P C -2.513 174.791 177.300 0.008 0.000 1.264 49 P CA -0.950 62.152 63.100 0.005 0.000 0.795 49 P CB -0.227 31.468 31.700 -0.008 0.000 1.064 50 P HA -0.030 nan 4.420 nan 0.000 0.191 50 P C 0.279 177.582 177.300 0.006 0.000 1.337 50 P CA 0.323 63.426 63.100 0.006 0.000 0.945 50 P CB -0.710 30.993 31.700 0.004 0.000 1.664 51 L N -0.269 120.958 121.223 0.008 0.000 2.496 51 L HA -0.082 4.258 4.340 0.000 0.000 0.305 51 L C 0.587 177.461 176.870 0.007 0.000 1.305 51 L CA 0.830 55.675 54.840 0.008 0.000 0.830 51 L CB 0.333 42.398 42.059 0.011 0.000 1.067 51 L HN 0.159 nan 8.230 nan 0.000 0.569 52 S N 1.484 117.188 115.700 0.006 0.000 2.661 52 S HA 0.691 5.161 4.470 0.000 0.000 0.285 52 S C -1.145 173.458 174.600 0.006 0.000 1.138 52 S CA -1.009 57.194 58.200 0.005 0.000 0.855 52 S CB 1.344 64.546 63.200 0.004 0.000 1.136 52 S HN 0.595 nan 8.310 nan 0.000 0.484 53 L N 2.159 123.385 121.223 0.005 0.000 2.298 53 L HA 0.617 4.957 4.340 0.000 0.000 0.284 53 L C -2.301 174.571 176.870 0.004 0.000 1.013 53 L CA -1.560 53.283 54.840 0.005 0.000 0.824 53 L CB -0.773 41.289 42.059 0.005 0.000 1.221 53 L HN 0.468 nan 8.230 nan 0.000 0.418 54 P HA 0.343 nan 4.420 nan 0.000 0.339 54 P C 0.954 178.256 177.300 0.002 0.000 1.413 54 P CA 0.095 63.197 63.100 0.003 0.000 0.833 54 P CB 0.441 32.143 31.700 0.003 0.000 2.004 55 G N -1.717 107.084 108.800 0.002 0.000 2.600 55 G HA2 0.215 4.175 3.960 0.000 0.000 0.225 55 G HA3 0.215 4.175 3.960 0.000 0.000 0.225 55 G C 0.843 175.744 174.900 0.002 0.000 1.623 55 G CA 0.977 46.078 45.100 0.002 0.000 0.903 55 G HN 0.583 nan 8.290 nan 0.000 0.574 56 S N -0.398 115.303 115.700 0.001 0.000 3.830 56 S HA 0.250 4.720 4.470 0.000 0.000 0.172 56 S C 1.786 176.387 174.600 0.001 0.000 0.966 56 S CA 0.845 59.046 58.200 0.001 0.000 1.124 56 S CB -0.737 62.464 63.200 0.001 0.000 1.697 56 S HN 0.663 nan 8.310 nan 0.000 0.872 57 M N 1.557 121.158 119.600 0.000 0.000 1.682 57 M HA -0.256 4.224 4.480 0.000 0.000 0.059 57 M C 1.826 178.126 176.300 0.000 0.000 0.892 57 M CA 1.947 57.247 55.300 0.000 0.000 0.189 57 M CB -1.070 31.530 32.600 -0.000 0.000 0.429 57 M HN 0.582 nan 8.290 nan 0.000 0.151 58 Q N 0.710 120.510 119.800 -0.000 0.000 2.368 58 Q HA -0.205 4.135 4.340 0.000 0.000 0.210 58 Q C 2.003 178.004 176.000 0.001 0.000 0.982 58 Q CA 2.017 57.820 55.803 -0.000 0.000 0.884 58 Q CB -0.178 28.560 28.738 -0.000 0.000 0.933 58 Q HN 0.769 nan 8.270 nan 0.000 0.460 59 E N -0.129 120.073 120.200 0.002 0.000 2.051 59 E HA -0.182 4.168 4.350 0.000 0.000 0.189 59 E C 1.974 178.577 176.600 0.004 0.000 0.979 59 E CA 0.713 57.115 56.400 0.003 0.000 0.803 59 E CB -0.535 29.167 29.700 0.003 0.000 0.761 59 E HN 0.384 nan 8.360 nan 0.000 0.451 60 L N 1.116 122.341 121.223 0.004 0.000 1.970 60 L HA -0.258 4.082 4.340 0.000 0.000 0.212 60 L C 2.988 179.861 176.870 0.005 0.000 1.071 60 L CA 2.112 56.955 54.840 0.005 0.000 0.751 60 L CB -0.771 41.290 42.059 0.004 0.000 0.889 60 L HN 0.158 nan 8.230 nan 0.000 0.432 61 Q N -0.374 119.427 119.800 0.002 0.000 2.182 61 Q HA -0.336 4.004 4.340 0.000 0.000 0.213 61 Q C 2.069 178.069 176.000 0.001 0.000 1.000 61 Q CA 2.340 58.142 55.803 -0.001 0.000 0.889 61 Q CB -0.274 28.462 28.738 -0.003 0.000 0.932 61 Q HN 0.542 nan 8.270 nan 0.000 0.415 62 E N 0.266 120.468 120.200 0.004 0.000 2.011 62 E HA -0.156 4.194 4.350 0.000 0.000 0.191 62 E C 1.842 178.451 176.600 0.014 0.000 0.980 62 E CA 0.457 56.861 56.400 0.007 0.000 0.814 62 E CB -0.125 29.579 29.700 0.007 0.000 0.775 62 E HN 0.174 nan 8.360 nan 0.000 0.454 63 L N 1.138 122.370 121.223 0.014 0.000 2.149 63 L HA -0.380 3.960 4.340 0.000 0.000 0.223 63 L C 2.095 178.981 176.870 0.026 0.000 1.089 63 L CA 2.375 57.226 54.840 0.018 0.000 0.800 63 L CB -0.810 41.258 42.059 0.015 0.000 0.897 63 L HN 0.165 nan 8.230 nan 0.000 0.443 64 S N -0.784 114.931 115.700 0.025 0.000 2.426 64 S HA -0.319 4.151 4.470 0.000 0.000 0.220 64 S C 1.756 176.387 174.600 0.052 0.000 1.040 64 S CA 1.556 59.776 58.200 0.035 0.000 1.094 64 S CB -0.574 62.637 63.200 0.019 0.000 1.072 64 S HN 0.437 nan 8.310 nan 0.000 0.415 65 K N 1.029 121.449 120.400 0.034 0.000 2.054 65 K HA -0.369 3.951 4.320 0.000 0.000 0.227 65 K C 2.237 178.883 176.600 0.077 0.000 1.019 65 K CA 2.369 58.682 56.287 0.043 0.000 0.978 65 K CB -0.385 32.129 32.500 0.023 0.000 0.782 65 K HN 0.323 nan 8.250 nan 0.000 0.454 66 K N 0.868 121.300 120.400 0.053 0.000 2.001 66 K HA -0.202 4.118 4.320 0.000 0.000 0.214 66 K C 2.209 178.844 176.600 0.058 0.000 1.050 66 K CA 1.901 58.218 56.287 0.050 0.000 0.934 66 K CB -0.324 32.197 32.500 0.034 0.000 0.718 66 K HN 0.147 nan 8.250 nan 0.000 0.443 67 L N 0.553 121.810 121.223 0.057 0.000 1.987 67 L HA -0.369 3.971 4.340 0.000 0.000 0.230 67 L C 2.906 179.813 176.870 0.061 0.000 1.089 67 L CA 2.176 57.047 54.840 0.052 0.000 0.802 67 L CB -0.919 41.173 42.059 0.056 0.000 0.905 67 L HN 0.555 nan 8.230 nan 0.000 0.441 68 H N -0.285 118.788 119.070 0.004 0.000 2.352 68 H HA -0.191 4.365 4.556 0.000 0.000 0.299 68 H C 2.007 177.336 175.328 0.002 0.000 1.097 68 H CA 1.696 57.745 56.048 0.002 0.000 1.311 68 H CB 0.096 29.858 29.762 0.001 0.000 1.377 68 H HN 0.439 nan 8.280 nan 0.000 0.504 69 A N 1.498 124.401 122.820 0.138 0.000 1.849 69 A HA -0.271 4.049 4.320 0.000 0.000 0.216 69 A C 2.476 180.057 177.584 -0.005 0.000 1.225 69 A CA 2.295 54.379 52.037 0.077 0.000 0.653 69 A CB -0.936 18.105 19.000 0.068 0.000 0.844 69 A HN 0.488 nan 8.150 nan 0.000 0.453 70 K N -0.621 119.780 120.400 0.002 0.000 2.160 70 K HA -0.133 4.187 4.320 0.000 0.000 0.206 70 K C 1.871 178.442 176.600 -0.049 0.000 1.047 70 K CA 1.345 57.624 56.287 -0.013 0.000 0.930 70 K CB -0.380 32.123 32.500 0.006 0.000 0.720 70 K HN 0.567 nan 8.250 nan 0.000 0.450 71 I N 1.481 122.004 120.570 -0.078 0.000 2.113 71 I HA -0.390 3.780 4.170 0.000 0.000 0.242 71 I C 1.593 177.630 176.117 -0.134 0.000 1.057 71 I CA 1.719 62.947 61.300 -0.120 0.000 1.314 71 I CB -0.280 37.601 38.000 -0.198 0.000 1.022 71 I HN 0.293 nan 8.210 nan 0.000 0.408 72 D N -0.272 120.026 120.400 -0.171 0.000 2.117 72 D HA -0.165 4.475 4.640 0.000 0.000 0.198 72 D C 2.240 178.502 176.300 -0.062 0.000 0.982 72 D CA 1.444 55.369 54.000 -0.125 0.000 0.828 72 D CB -0.409 40.318 40.800 -0.122 0.000 0.967 72 D HN 0.207 nan 8.370 nan 0.000 0.464 73 S N -0.074 115.598 115.700 -0.047 0.000 2.387 73 S HA -0.162 4.308 4.470 0.000 0.000 0.230 73 S C 1.938 176.521 174.600 -0.027 0.000 1.035 73 S CA 1.223 59.410 58.200 -0.022 0.000 1.014 73 S CB -0.260 62.933 63.200 -0.011 0.000 0.836 73 S HN 0.045 nan 8.310 nan 0.000 0.466 74 V N 1.538 121.424 119.914 -0.047 0.000 2.251 74 V HA -0.075 4.045 4.120 0.000 0.000 0.233 74 V C 2.342 178.416 176.094 -0.032 0.000 1.041 74 V CA 1.951 64.216 62.300 -0.057 0.000 1.000 74 V CB -1.084 30.696 31.823 -0.071 0.000 0.643 74 V HN 0.426 nan 8.190 nan 0.000 0.460 75 D N -0.251 120.129 120.400 -0.034 0.000 2.248 75 D HA -0.280 4.360 4.640 0.000 0.000 0.191 75 D C 2.141 178.462 176.300 0.035 0.000 1.013 75 D CA 2.024 56.019 54.000 -0.008 0.000 0.883 75 D CB -0.200 40.581 40.800 -0.032 0.000 0.915 75 D HN 0.644 nan 8.370 nan 0.000 0.448 76 E N 0.400 120.613 120.200 0.022 0.000 2.026 76 E HA -0.272 4.078 4.350 0.000 0.000 0.206 76 E C 1.908 178.574 176.600 0.109 0.000 1.028 76 E CA 1.664 58.103 56.400 0.065 0.000 0.845 76 E CB -0.198 29.521 29.700 0.032 0.000 0.772 76 E HN 0.435 nan 8.360 nan 0.000 0.462 77 E N 0.125 120.355 120.200 0.050 0.000 2.118 77 E HA -0.249 4.101 4.350 0.000 0.000 0.195 77 E C 2.365 178.981 176.600 0.027 0.000 0.992 77 E CA 1.269 57.688 56.400 0.032 0.000 0.804 77 E CB -0.343 29.359 29.700 0.003 0.000 0.741 77 E HN 0.324 nan 8.360 nan 0.000 0.458 78 R N 0.447 120.966 120.500 0.032 0.000 2.139 78 R HA -0.248 4.092 4.340 0.000 0.000 0.243 78 R C 2.168 178.503 176.300 0.059 0.000 1.145 78 R CA 1.529 57.646 56.100 0.029 0.000 0.976 78 R CB -0.456 29.863 30.300 0.031 0.000 0.866 78 R HN 0.232 nan 8.270 nan 0.000 0.449 79 Y N 1.871 122.158 120.300 -0.021 0.000 2.114 79 Y HA -0.098 4.452 4.550 0.000 0.000 0.284 79 Y C 1.751 177.643 175.900 -0.013 0.000 1.119 79 Y CA 1.786 59.876 58.100 -0.016 0.000 1.108 79 Y CB -0.394 38.057 38.460 -0.016 0.000 0.995 79 Y HN 0.100 nan 8.280 nan 0.000 0.491 80 D N -0.312 120.020 120.400 -0.113 0.000 2.276 80 D HA -0.234 4.406 4.640 0.000 0.000 0.200 80 D C 1.738 177.891 176.300 -0.244 0.000 1.004 80 D CA 1.900 55.784 54.000 -0.193 0.000 0.898 80 D CB -0.120 40.662 40.800 -0.031 0.000 0.906 80 D HN 0.463 nan 8.370 nan 0.000 0.457 81 T N 0.621 115.062 114.554 -0.188 0.000 2.612 81 T HA -0.150 4.200 4.350 0.000 0.000 0.251 81 T C 1.816 176.411 174.700 -0.174 0.000 1.090 81 T CA 1.022 63.037 62.100 -0.141 0.000 1.198 81 T CB -0.462 68.359 68.868 -0.078 0.000 0.878 81 T HN 0.201 nan 8.240 nan 0.000 0.401 82 E N 0.500 120.600 120.200 -0.166 0.000 2.301 82 E HA -0.185 4.165 4.350 0.000 0.000 0.202 82 E C 1.848 178.335 176.600 -0.189 0.000 1.017 82 E CA 0.936 57.257 56.400 -0.133 0.000 0.831 82 E CB -0.184 29.474 29.700 -0.071 0.000 0.742 82 E HN 0.261 nan 8.360 nan 0.000 0.491 83 V N 0.712 120.421 119.914 -0.342 0.000 2.239 83 V HA -0.227 3.893 4.120 0.000 0.000 0.236 83 V C 1.929 177.916 176.094 -0.180 0.000 1.040 83 V CA 2.110 64.214 62.300 -0.327 0.000 0.996 83 V CB -0.481 31.031 31.823 -0.519 0.000 0.640 83 V HN 0.195 nan 8.190 nan 0.000 0.456 84 K N 0.058 120.358 120.400 -0.167 0.000 2.589 84 K HA -0.148 4.172 4.320 0.000 0.000 0.195 84 K C 1.689 178.240 176.600 -0.081 0.000 1.042 84 K CA 0.993 57.220 56.287 -0.101 0.000 0.940 84 K CB -0.305 32.143 32.500 -0.087 0.000 0.776 84 K HN 0.429 nan 8.250 nan 0.000 0.487 85 L N 0.122 121.288 121.223 -0.094 0.000 2.208 85 L HA -0.115 4.225 4.340 0.000 0.000 0.196 85 L C 2.220 179.057 176.870 -0.055 0.000 1.130 85 L CA 0.710 55.509 54.840 -0.068 0.000 0.791 85 L CB -0.158 41.859 42.059 -0.070 0.000 0.969 85 L HN 0.068 nan 8.230 nan 0.000 0.468 86 Q N 0.137 119.901 119.800 -0.059 0.000 2.197 86 Q HA -0.307 4.033 4.340 0.000 0.000 0.207 86 Q C 2.071 178.050 176.000 -0.035 0.000 0.984 86 Q CA 2.108 57.888 55.803 -0.039 0.000 0.869 86 Q CB -0.154 28.564 28.738 -0.034 0.000 0.906 86 Q HN 0.415 nan 8.270 nan 0.000 0.426 87 K N 0.221 120.593 120.400 -0.047 0.000 1.978 87 K HA -0.145 4.175 4.320 0.000 0.000 0.214 87 K C 1.680 178.263 176.600 -0.028 0.000 1.049 87 K CA 1.872 58.137 56.287 -0.037 0.000 0.939 87 K CB -0.158 32.314 32.500 -0.047 0.000 0.721 87 K HN 0.092 nan 8.250 nan 0.000 0.441 88 T N 1.273 115.808 114.554 -0.032 0.000 3.098 88 T HA -0.032 4.318 4.350 0.000 0.000 0.266 88 T C 1.188 175.876 174.700 -0.020 0.000 1.145 88 T CA 0.986 63.072 62.100 -0.025 0.000 1.092 88 T CB -0.254 68.597 68.868 -0.028 0.000 0.908 88 T HN 0.318 nan 8.240 nan 0.000 0.526 89 N N 1.008 119.695 118.700 -0.021 0.000 2.290 89 N HA 0.062 4.802 4.740 0.000 0.000 0.179 89 N C 1.756 177.260 175.510 -0.010 0.000 1.016 89 N CA 0.741 53.781 53.050 -0.016 0.000 0.871 89 N CB -0.070 38.406 38.487 -0.018 0.000 0.987 89 N HN 0.287 nan 8.380 nan 0.000 0.431 90 K N 1.148 121.543 120.400 -0.010 0.000 2.044 90 K HA 0.029 4.349 4.320 0.000 0.000 0.204 90 K C 1.779 178.378 176.600 -0.001 0.000 1.049 90 K CA 0.917 57.202 56.287 -0.004 0.000 0.945 90 K CB -0.007 32.490 32.500 -0.004 0.000 0.724 90 K HN 0.102 nan 8.250 nan 0.000 0.440 91 E N 0.267 120.465 120.200 -0.004 0.000 2.086 91 E HA -0.277 4.073 4.350 0.000 0.000 0.205 91 E C 1.924 178.525 176.600 0.001 0.000 1.027 91 E CA 2.001 58.399 56.400 -0.002 0.000 0.830 91 E CB -0.285 29.411 29.700 -0.006 0.000 0.751 91 E HN 0.358 nan 8.360 nan 0.000 0.456 92 L N 0.187 121.410 121.223 -0.000 0.000 2.013 92 L HA -0.205 4.135 4.340 0.000 0.000 0.212 92 L C 1.849 178.724 176.870 0.009 0.000 1.073 92 L CA 2.107 56.949 54.840 0.003 0.000 0.753 92 L CB -0.744 41.315 42.059 0.000 0.000 0.890 92 L HN 0.036 nan 8.230 nan 0.000 0.432 93 E N -0.189 120.016 120.200 0.008 0.000 2.265 93 E HA -0.178 4.172 4.350 0.000 0.000 0.196 93 E C 1.312 177.924 176.600 0.020 0.000 0.996 93 E CA 1.013 57.422 56.400 0.014 0.000 0.832 93 E CB -0.216 29.490 29.700 0.009 0.000 0.756 93 E HN 0.632 nan 8.360 nan 0.000 0.491 94 D N -0.148 120.261 120.400 0.016 0.000 2.348 94 D HA 0.032 4.672 4.640 0.000 0.000 0.211 94 D C 1.321 177.633 176.300 0.021 0.000 0.998 94 D CA 0.467 54.478 54.000 0.019 0.000 0.873 94 D CB 0.357 41.164 40.800 0.012 0.000 0.925 94 D HN 0.150 nan 8.370 nan 0.000 0.524 95 L N -0.488 120.747 121.223 0.019 0.000 2.640 95 L HA 0.159 4.499 4.340 0.000 0.000 0.230 95 L C 1.991 178.879 176.870 0.031 0.000 1.123 95 L CA 0.049 54.900 54.840 0.019 0.000 0.900 95 L CB 0.302 42.368 42.059 0.012 0.000 1.146 95 L HN -0.099 nan 8.230 nan 0.000 0.484 96 S N 0.117 115.839 115.700 0.037 0.000 2.362 96 S HA -0.190 4.280 4.470 0.000 0.000 0.221 96 S C 1.838 176.489 174.600 0.086 0.000 1.032 96 S CA 1.301 59.532 58.200 0.051 0.000 0.973 96 S CB 0.201 63.425 63.200 0.040 0.000 0.849 96 S HN 0.363 nan 8.310 nan 0.000 0.465 97 Q N 1.469 121.320 119.800 0.085 0.000 2.079 97 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 97 Q C 2.017 178.076 176.000 0.099 0.000 0.974 97 Q CA 1.683 57.562 55.803 0.127 0.000 0.840 97 Q CB -0.241 28.552 28.738 0.092 0.000 0.898 97 Q HN 0.476 nan 8.270 nan 0.000 0.430 98 K N -0.764 119.665 120.400 0.048 0.000 2.063 98 K HA -0.183 4.137 4.320 0.000 0.000 0.208 98 K C 1.755 178.353 176.600 -0.003 0.000 1.048 98 K CA 1.277 57.571 56.287 0.012 0.000 0.928 98 K CB -0.168 32.336 32.500 0.006 0.000 0.713 98 K HN 0.199 nan 8.250 nan 0.000 0.442 99 L N 0.528 121.768 121.223 0.027 0.000 2.044 99 L HA -0.086 4.254 4.340 0.000 0.000 0.205 99 L C 2.021 178.902 176.870 0.020 0.000 1.075 99 L CA 1.456 56.307 54.840 0.019 0.000 0.747 99 L CB -0.934 41.148 42.059 0.038 0.000 0.903 99 L HN 0.228 nan 8.230 nan 0.000 0.435 100 F N 1.615 121.519 119.950 -0.077 0.000 2.026 100 F HA -0.267 4.260 4.527 0.000 0.000 0.296 100 F C 2.418 178.113 175.800 -0.176 0.000 1.133 100 F CA 2.102 60.013 58.000 -0.149 0.000 1.188 100 F CB -1.180 37.748 39.000 -0.120 0.000 0.968 100 F HN 0.459 nan 8.300 nan 0.000 0.476 101 D N 0.649 120.487 120.400 -0.937 0.000 2.228 101 D HA -0.258 4.382 4.640 0.000 0.000 0.203 101 D C 2.183 178.164 176.300 -0.531 0.000 0.988 101 D CA 1.834 55.227 54.000 -1.013 0.000 0.864 101 D CB -0.935 39.548 40.800 -0.528 0.000 0.928 101 D HN 0.547 nan 8.370 nan 0.000 0.469 102 L N -1.249 119.778 121.223 -0.326 0.000 2.262 102 L HA 0.072 4.412 4.340 0.000 0.000 0.197 102 L C 2.743 179.500 176.870 -0.188 0.000 1.073 102 L CA -0.008 54.708 54.840 -0.206 0.000 0.800 102 L CB 0.027 42.010 42.059 -0.127 0.000 0.987 102 L HN -0.131 nan 8.230 nan 0.000 0.470 103 R N 0.399 120.799 120.500 -0.165 0.000 2.052 103 R HA 0.078 4.418 4.340 0.000 0.000 0.224 103 R C 0.613 176.818 176.300 -0.158 0.000 1.165 103 R CA 1.314 57.341 56.100 -0.121 0.000 0.939 103 R CB -0.610 29.648 30.300 -0.070 0.000 0.834 103 R HN 0.480 nan 8.270 nan 0.000 0.435 104 G N 0.931 109.614 108.800 -0.194 0.000 2.565 104 G HA2 -0.081 3.879 3.960 0.000 0.000 0.156 104 G HA3 -0.081 3.879 3.960 0.000 0.000 0.156 104 G C 0.302 175.087 174.900 -0.192 0.000 1.074 104 G CA -0.205 44.740 45.100 -0.258 0.000 0.804 104 G HN 0.096 nan 8.290 nan 0.000 0.496 105 K N -0.520 119.850 120.400 -0.049 0.000 2.335 105 K HA 0.505 4.825 4.320 0.000 0.000 0.195 105 K C 0.860 177.567 176.600 0.179 0.000 1.058 105 K CA -0.025 56.294 56.287 0.054 0.000 0.988 105 K CB -0.083 32.464 32.500 0.079 0.000 0.880 105 K HN 0.824 nan 8.250 nan 0.000 0.513 106 F N 0.426 120.458 119.950 0.137 0.000 2.183 106 F HA -0.238 4.289 4.527 0.000 0.000 0.318 106 F C 0.769 176.461 175.800 -0.180 0.000 1.287 106 F CA 0.052 57.891 58.000 -0.268 0.000 0.912 106 F CB -0.150 38.732 39.000 -0.197 0.000 4.135 106 F HN -0.080 nan 8.300 nan 0.000 0.138 107 K N 0.712 121.090 120.400 -0.037 0.000 2.413 107 K HA 0.273 4.593 4.320 0.000 0.000 0.204 107 K C 1.301 177.878 176.600 -0.038 0.000 1.041 107 K CA -0.205 56.066 56.287 -0.027 0.000 1.082 107 K CB 0.248 32.725 32.500 -0.038 0.000 0.871 107 K HN 0.385 nan 8.250 nan 0.000 0.535 108 R N 1.749 122.212 120.500 -0.062 0.000 2.103 108 R HA -0.081 4.259 4.340 0.000 0.000 0.242 108 R C -0.851 175.421 176.300 -0.047 0.000 1.142 108 R CA 1.273 57.326 56.100 -0.079 0.000 0.960 108 R CB -1.759 28.465 30.300 -0.127 0.000 0.858 108 R HN 0.213 nan 8.270 nan 0.000 0.439 109 P HA -0.162 nan 4.420 nan 0.000 0.216 109 P C -1.302 175.989 177.300 -0.015 0.000 1.167 109 P CA 2.099 65.189 63.100 -0.016 0.000 0.914 109 P CB -1.305 30.395 31.700 0.000 0.000 0.793 110 P HA -0.131 nan 4.420 nan 0.000 0.215 110 P C 2.063 179.355 177.300 -0.013 0.000 1.157 110 P CA 1.411 64.506 63.100 -0.009 0.000 0.868 110 P CB -0.890 30.807 31.700 -0.005 0.000 0.788 111 L N -0.902 120.310 121.223 -0.018 0.000 1.976 111 L HA -0.227 4.113 4.340 0.000 0.000 0.223 111 L C 2.372 179.231 176.870 -0.018 0.000 1.081 111 L CA 2.465 57.293 54.840 -0.019 0.000 0.784 111 L CB -2.528 39.516 42.059 -0.025 0.000 0.896 111 L HN -0.035 nan 8.230 nan 0.000 0.438 112 R N 0.860 121.347 120.500 -0.022 0.000 2.097 112 R HA -0.133 4.207 4.340 0.000 0.000 0.236 112 R C 2.433 178.723 176.300 -0.015 0.000 1.135 112 R CA 1.763 57.850 56.100 -0.020 0.000 0.934 112 R CB -0.815 29.470 30.300 -0.024 0.000 0.846 112 R HN 0.569 nan 8.270 nan 0.000 0.431 113 R N 0.642 121.133 120.500 -0.014 0.000 2.070 113 R HA -0.098 4.242 4.340 0.000 0.000 0.233 113 R C 2.506 178.801 176.300 -0.009 0.000 1.137 113 R CA 1.644 57.738 56.100 -0.011 0.000 0.945 113 R CB -1.129 29.166 30.300 -0.010 0.000 0.845 113 R HN 0.263 nan 8.270 nan 0.000 0.430 114 V N 2.803 122.712 119.914 -0.009 0.000 2.282 114 V HA -0.358 3.762 4.120 0.000 0.000 0.249 114 V C 2.371 178.461 176.094 -0.006 0.000 1.057 114 V CA 2.426 64.722 62.300 -0.007 0.000 1.032 114 V CB -0.521 31.298 31.823 -0.007 0.000 0.645 114 V HN 0.365 nan 8.190 nan 0.000 0.447 115 R N 0.473 120.969 120.500 -0.007 0.000 2.191 115 R HA -0.278 4.062 4.340 0.000 0.000 0.248 115 R C 2.168 178.465 176.300 -0.005 0.000 1.127 115 R CA 2.664 58.761 56.100 -0.006 0.000 0.943 115 R CB -2.031 28.265 30.300 -0.007 0.000 0.891 115 R HN 0.475 nan 8.270 nan 0.000 0.439 116 M N 0.766 120.363 119.600 -0.005 0.000 2.082 116 M HA -0.195 4.285 4.480 0.000 0.000 0.258 116 M C 2.295 178.593 176.300 -0.003 0.000 1.071 116 M CA 2.448 57.745 55.300 -0.004 0.000 1.103 116 M CB -0.820 31.778 32.600 -0.005 0.000 1.307 116 M HN 0.570 nan 8.290 nan 0.000 0.409 117 S N 0.066 115.765 115.700 -0.003 0.000 2.365 117 S HA -0.086 4.384 4.470 0.000 0.000 0.221 117 S C 1.146 175.745 174.600 -0.001 0.000 1.037 117 S CA 1.248 59.446 58.200 -0.002 0.000 1.060 117 S CB -0.465 62.733 63.200 -0.003 0.000 0.974 117 S HN 0.585 nan 8.310 nan 0.000 0.427 118 A N 0.000 122.819 122.820 -0.001 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 118 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486