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 3k1e_1_B DATA FIRST_RESID 10 DATA SEQUENCE YPPPEFLEAM KPLREIcIKK TGVTEEAIIE FSDGKVHEDE NLKcYMNcLF DATA SEQUENCE HEAKVVDDTG HVHLEKLHDA LPDSMHDIAL HMGKRcLYPE GENLcEKAFW DATA SEQUENCE LHKcWKESDP KHYFLI 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.797 175.900 -0.172 0.000 1.272 10 Y CA 0.000 58.040 58.100 -0.100 0.000 1.940 10 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 11 P HA 0.294 nan 4.420 nan 0.000 0.270 11 P C -2.854 174.072 177.300 -0.623 0.000 1.223 11 P CA -0.926 61.301 63.100 -1.455 0.000 0.785 11 P CB 0.197 30.805 31.700 -1.820 0.000 0.923 12 P HA 0.072 nan 4.420 nan 0.000 0.267 12 P C -1.974 175.286 177.300 -0.066 0.000 1.205 12 P CA -1.117 61.907 63.100 -0.127 0.000 0.765 12 P CB -0.132 31.541 31.700 -0.045 0.000 0.828 13 P HA -0.254 nan 4.420 nan 0.000 0.216 13 P C 1.417 178.719 177.300 0.004 0.000 1.154 13 P CA 1.713 64.795 63.100 -0.030 0.000 0.865 13 P CB -0.172 31.514 31.700 -0.023 0.000 0.789 14 E N -1.210 119.007 120.200 0.028 0.000 2.153 14 E HA -0.199 4.154 4.350 0.005 0.000 0.194 14 E C 2.032 178.689 176.600 0.096 0.000 0.988 14 E CA 1.067 57.495 56.400 0.046 0.000 0.811 14 E CB -1.405 28.320 29.700 0.042 0.000 0.746 14 E HN 0.266 nan 8.360 nan 0.000 0.466 15 F N 2.062 121.993 119.950 -0.032 0.000 2.128 15 F HA 0.012 4.542 4.527 0.005 0.000 0.295 15 F C 2.261 178.068 175.800 0.012 0.000 1.100 15 F CA 0.858 58.861 58.000 0.005 0.000 1.260 15 F CB -0.264 38.759 39.000 0.037 0.000 1.009 15 F HN -0.130 nan 8.300 nan 0.000 0.476 16 L N 0.043 121.271 121.223 0.008 0.000 2.043 16 L HA -0.267 4.076 4.340 0.005 0.000 0.212 16 L C 2.500 179.309 176.870 -0.102 0.000 1.075 16 L CA 2.142 56.938 54.840 -0.074 0.000 0.752 16 L CB -0.976 41.051 42.059 -0.053 0.000 0.891 16 L HN 0.267 nan 8.230 nan 0.000 0.432 17 E N 0.471 120.630 120.200 -0.069 0.000 2.047 17 E HA -0.227 4.126 4.350 0.005 0.000 0.191 17 E C 2.231 178.780 176.600 -0.085 0.000 0.987 17 E CA 1.203 57.567 56.400 -0.060 0.000 0.799 17 E CB -0.005 29.676 29.700 -0.032 0.000 0.752 17 E HN 0.440 nan 8.360 nan 0.000 0.449 18 A N 0.716 123.469 122.820 -0.112 0.000 1.969 18 A HA -0.131 4.192 4.320 0.005 0.000 0.218 18 A C 2.087 179.564 177.584 -0.178 0.000 1.169 18 A CA 1.290 53.255 52.037 -0.119 0.000 0.635 18 A CB -0.278 18.669 19.000 -0.089 0.000 0.810 18 A HN 0.283 nan 8.150 nan 0.000 0.445 19 M N -0.720 118.700 119.600 -0.300 0.000 2.419 19 M HA 0.000 4.483 4.480 0.005 0.000 0.264 19 M C 1.844 178.064 176.300 -0.134 0.000 1.082 19 M CA 1.269 56.398 55.300 -0.285 0.000 1.119 19 M CB -0.941 31.392 32.600 -0.446 0.000 1.398 19 M HN 0.401 nan 8.290 nan 0.000 0.453 20 K N 1.731 122.071 120.400 -0.099 0.000 2.034 20 K HA -0.142 4.181 4.320 0.005 0.000 0.214 20 K C -0.995 175.590 176.600 -0.024 0.000 1.051 20 K CA 1.924 58.184 56.287 -0.045 0.000 0.931 20 K CB -1.695 30.784 32.500 -0.036 0.000 0.715 20 K HN 0.163 nan 8.250 nan 0.000 0.446 21 P HA -0.120 nan 4.420 nan 0.000 0.220 21 P C 1.251 178.547 177.300 -0.008 0.000 1.148 21 P CA 1.290 64.382 63.100 -0.014 0.000 0.803 21 P CB -0.047 31.643 31.700 -0.017 0.000 0.782 22 L N -0.500 120.708 121.223 -0.026 0.000 2.072 22 L HA -0.033 4.310 4.340 0.005 0.000 0.205 22 L C 3.088 179.959 176.870 0.000 0.000 1.079 22 L CA 1.211 56.033 54.840 -0.029 0.000 0.752 22 L CB -0.938 41.078 42.059 -0.071 0.000 0.906 22 L HN -0.079 nan 8.230 nan 0.000 0.436 23 R N 0.978 121.496 120.500 0.031 0.000 2.083 23 R HA -0.215 4.128 4.340 0.005 0.000 0.237 23 R C 2.096 178.481 176.300 0.143 0.000 1.137 23 R CA 1.959 58.154 56.100 0.159 0.000 0.951 23 R CB -0.169 30.215 30.300 0.141 0.000 0.851 23 R HN 0.404 nan 8.270 nan 0.000 0.434 24 E N 0.292 120.533 120.200 0.068 0.000 2.038 24 E HA -0.227 4.126 4.350 0.005 0.000 0.195 24 E C 2.139 178.773 176.600 0.057 0.000 1.000 24 E CA 1.841 58.271 56.400 0.050 0.000 0.803 24 E CB -0.211 29.504 29.700 0.026 0.000 0.750 24 E HN 0.420 nan 8.360 nan 0.000 0.448 25 I N 0.575 121.175 120.570 0.051 0.000 2.163 25 I HA -0.337 3.836 4.170 0.005 0.000 0.243 25 I C 2.425 178.583 176.117 0.069 0.000 1.085 25 I CA 0.911 62.239 61.300 0.048 0.000 1.347 25 I CB -0.176 37.848 38.000 0.040 0.000 1.044 25 I HN 0.265 nan 8.210 nan 0.000 0.408 26 c N 0.263 118.923 118.600 0.100 0.000 2.467 26 c HA 0.003 4.575 4.570 0.005 0.000 0.279 26 c C 2.677 176.917 174.090 0.250 0.000 1.347 26 c CA 0.085 56.500 56.329 0.144 0.000 1.748 26 c CB -0.682 41.852 42.510 0.039 0.000 1.977 26 c HN 0.425 nan 8.230 nan 0.000 0.501 27 I N 1.146 121.852 120.570 0.227 0.000 2.226 27 I HA -0.228 3.945 4.170 0.005 0.000 0.245 27 I C 2.644 178.790 176.117 0.049 0.000 1.100 27 I CA 1.558 62.907 61.300 0.081 0.000 1.374 27 I CB -0.460 37.539 38.000 -0.002 0.000 1.057 27 I HN 0.351 nan 8.210 nan 0.000 0.413 28 K N 1.370 121.800 120.400 0.050 0.000 2.026 28 K HA -0.252 4.071 4.320 0.005 0.000 0.208 28 K C 2.255 178.874 176.600 0.031 0.000 1.048 28 K CA 1.618 57.924 56.287 0.031 0.000 0.929 28 K CB -0.042 32.475 32.500 0.028 0.000 0.713 28 K HN 0.093 nan 8.250 nan 0.000 0.439 29 K N -0.286 120.140 120.400 0.043 0.000 2.097 29 K HA -0.103 4.219 4.320 0.005 0.000 0.205 29 K C 1.728 178.345 176.600 0.030 0.000 1.050 29 K CA 1.866 58.171 56.287 0.031 0.000 0.938 29 K CB 0.047 32.565 32.500 0.030 0.000 0.718 29 K HN 0.385 nan 8.250 nan 0.000 0.442 30 T N -4.451 110.134 114.554 0.051 0.000 2.990 30 T HA 0.206 4.559 4.350 0.005 0.000 0.250 30 T C 1.235 175.949 174.700 0.023 0.000 1.041 30 T CA 0.495 62.623 62.100 0.046 0.000 1.010 30 T CB 0.618 69.543 68.868 0.096 0.000 1.003 30 T HN 0.323 nan 8.240 nan 0.000 0.499 31 G N 1.184 109.991 108.800 0.012 0.000 2.155 31 G HA2 -0.240 3.723 3.960 0.005 0.000 0.257 31 G HA3 -0.240 3.723 3.960 0.005 0.000 0.257 31 G C 0.239 175.121 174.900 -0.030 0.000 0.983 31 G CA 0.198 45.293 45.100 -0.009 0.000 0.676 31 G HN 0.930 nan 8.290 nan 0.000 0.528 32 V N 1.754 121.635 119.914 -0.054 0.000 2.872 32 V HA 0.558 4.681 4.120 0.005 0.000 0.307 32 V C 1.336 177.358 176.094 -0.120 0.000 1.072 32 V CA 0.923 63.160 62.300 -0.105 0.000 1.148 32 V CB 1.022 32.716 31.823 -0.215 0.000 0.954 32 V HN 1.059 nan 8.190 nan 0.000 0.490 33 T N 2.231 116.733 114.554 -0.086 0.000 2.909 33 T HA 0.354 4.707 4.350 0.005 0.000 0.289 33 T C 0.859 175.505 174.700 -0.091 0.000 1.005 33 T CA -0.227 61.833 62.100 -0.067 0.000 1.084 33 T CB 1.157 70.008 68.868 -0.028 0.000 0.975 33 T HN 0.771 nan 8.240 nan 0.000 0.509 34 E N 1.029 121.185 120.200 -0.074 0.000 2.118 34 E HA -0.191 4.162 4.350 0.005 0.000 0.195 34 E C 1.845 178.435 176.600 -0.018 0.000 0.992 34 E CA 1.572 57.934 56.400 -0.062 0.000 0.804 34 E CB -0.003 29.674 29.700 -0.037 0.000 0.741 34 E HN 0.799 nan 8.360 nan 0.000 0.458 35 E N 0.755 120.952 120.200 -0.004 0.000 2.106 35 E HA -0.138 4.215 4.350 0.005 0.000 0.192 35 E C 1.926 178.561 176.600 0.059 0.000 0.984 35 E CA 1.058 57.471 56.400 0.021 0.000 0.806 35 E CB -0.228 29.475 29.700 0.005 0.000 0.750 35 E HN 0.263 nan 8.360 nan 0.000 0.458 36 A N 0.961 123.819 122.820 0.063 0.000 1.908 36 A HA -0.194 4.129 4.320 0.005 0.000 0.218 36 A C 2.260 179.989 177.584 0.242 0.000 1.181 36 A CA 1.344 53.487 52.037 0.177 0.000 0.627 36 A CB -0.732 18.354 19.000 0.143 0.000 0.818 36 A HN 0.198 nan 8.150 nan 0.000 0.445 37 I N 0.447 121.073 120.570 0.093 0.000 2.179 37 I HA -0.267 3.906 4.170 0.005 0.000 0.242 37 I C 2.526 178.773 176.117 0.217 0.000 1.088 37 I CA 1.819 63.184 61.300 0.108 0.000 1.357 37 I CB -0.389 37.586 38.000 -0.041 0.000 1.051 37 I HN 0.585 nan 8.210 nan 0.000 0.409 38 I N -1.113 119.553 120.570 0.161 0.000 2.315 38 I HA -0.196 3.976 4.170 0.005 0.000 0.248 38 I C 2.138 178.377 176.117 0.203 0.000 1.117 38 I CA 1.493 62.893 61.300 0.167 0.000 1.404 38 I CB -0.664 37.398 38.000 0.103 0.000 1.071 38 I HN 0.226 nan 8.210 nan 0.000 0.419 39 E N 1.004 121.335 120.200 0.219 0.000 2.058 39 E HA -0.222 4.131 4.350 0.005 0.000 0.194 39 E C 2.018 178.830 176.600 0.353 0.000 0.997 39 E CA 1.760 58.299 56.400 0.231 0.000 0.801 39 E CB -0.278 29.503 29.700 0.136 0.000 0.746 39 E HN 0.567 nan 8.360 nan 0.000 0.450 40 F N 0.799 120.964 119.950 0.359 0.000 2.186 40 F HA -0.196 4.334 4.527 0.006 0.000 0.299 40 F C 2.650 178.637 175.800 0.313 0.000 1.090 40 F CA 1.397 59.554 58.000 0.261 0.000 1.307 40 F CB -0.179 38.895 39.000 0.123 0.000 1.019 40 F HN -0.086 nan 8.300 nan 0.000 0.489 41 S N -0.455 115.535 115.700 0.483 0.000 2.356 41 S HA -0.185 4.288 4.470 0.005 0.000 0.223 41 S C 1.498 176.303 174.600 0.341 0.000 1.032 41 S CA 2.070 60.546 58.200 0.459 0.000 1.005 41 S CB -0.285 63.118 63.200 0.339 0.000 0.867 41 S HN 0.474 nan 8.310 nan 0.000 0.449 42 D N -0.730 119.803 120.400 0.222 0.000 2.479 42 D HA 0.299 4.942 4.640 0.005 0.000 0.216 42 D C 0.845 177.202 176.300 0.094 0.000 1.110 42 D CA 0.512 54.607 54.000 0.159 0.000 0.841 42 D CB 0.405 41.285 40.800 0.134 0.000 1.040 42 D HN 0.437 nan 8.370 nan 0.000 0.505 43 G N 0.236 109.081 108.800 0.075 0.000 3.039 43 G HA2 0.354 4.317 3.960 0.005 0.000 0.159 43 G HA3 0.354 4.317 3.960 0.005 0.000 0.159 43 G C -0.123 174.769 174.900 -0.015 0.000 1.284 43 G CA -0.479 44.644 45.100 0.039 0.000 0.996 43 G HN -0.144 nan 8.290 nan 0.000 0.592 44 K N -0.420 119.981 120.400 0.002 0.000 2.168 44 K HA 0.377 4.700 4.320 0.005 0.000 0.258 44 K C -0.239 176.320 176.600 -0.067 0.000 1.010 44 K CA -0.421 55.849 56.287 -0.028 0.000 0.929 44 K CB 1.609 34.119 32.500 0.017 0.000 0.998 44 K HN 0.083 nan 8.250 nan 0.000 0.479 45 V N 3.170 122.990 119.914 -0.156 0.000 2.599 45 V HA -0.009 4.114 4.120 0.005 0.000 0.300 45 V C -0.049 176.143 176.094 0.163 0.000 1.034 45 V CA 0.327 62.509 62.300 -0.197 0.000 1.115 45 V CB -0.523 31.209 31.823 -0.151 0.000 0.934 45 V HN 0.896 nan 8.190 nan 0.000 0.485 46 H N 1.845 121.102 119.070 0.312 0.000 2.980 46 H HA 0.704 5.263 4.556 0.005 0.000 0.367 46 H C -1.072 174.520 175.328 0.440 0.000 1.206 46 H CA -1.102 55.134 56.048 0.312 0.000 1.126 46 H CB 1.498 31.381 29.762 0.201 0.000 1.838 46 H HN 0.521 nan 8.280 nan 0.000 0.552 47 E N 1.194 121.525 120.200 0.218 0.000 2.133 47 E HA 0.245 4.598 4.350 0.005 0.000 0.274 47 E C -1.289 175.319 176.600 0.013 0.000 0.930 47 E CA -0.638 55.700 56.400 -0.104 0.000 0.770 47 E CB 1.955 31.541 29.700 -0.190 0.000 1.104 47 E HN 0.638 nan 8.360 nan 0.000 0.403 48 D N 2.061 122.412 120.400 -0.081 0.000 2.787 48 D HA 0.047 4.690 4.640 0.005 0.000 0.246 48 D C 0.526 176.763 176.300 -0.104 0.000 1.150 48 D CA -0.373 53.631 54.000 0.006 0.000 0.864 48 D CB 1.481 42.367 40.800 0.144 0.000 1.481 48 D HN 0.357 nan 8.370 nan 0.000 0.509 49 E N 2.114 122.266 120.200 -0.079 0.000 2.077 49 E HA -0.203 4.150 4.350 0.005 0.000 0.193 49 E C 0.966 177.530 176.600 -0.060 0.000 0.989 49 E CA 0.987 57.332 56.400 -0.090 0.000 0.800 49 E CB 0.197 29.863 29.700 -0.056 0.000 0.746 49 E HN 0.442 nan 8.360 nan 0.000 0.452 50 N N 0.630 119.312 118.700 -0.030 0.000 2.270 50 N HA -0.142 4.601 4.740 0.005 0.000 0.181 50 N C 1.859 177.376 175.510 0.011 0.000 1.016 50 N CA 0.469 53.514 53.050 -0.007 0.000 0.870 50 N CB -0.284 38.198 38.487 -0.007 0.000 0.979 50 N HN 0.163 nan 8.380 nan 0.000 0.431 51 L N 1.975 123.190 121.223 -0.014 0.000 2.042 51 L HA -0.149 4.194 4.340 0.005 0.000 0.210 51 L C 1.868 178.742 176.870 0.008 0.000 1.076 51 L CA 1.783 56.617 54.840 -0.011 0.000 0.749 51 L CB -0.383 41.634 42.059 -0.070 0.000 0.893 51 L HN 0.007 nan 8.230 nan 0.000 0.432 52 K N -1.369 119.007 120.400 -0.039 0.000 2.057 52 K HA -0.166 4.157 4.320 0.005 0.000 0.207 52 K C 2.088 178.707 176.600 0.032 0.000 1.049 52 K CA 1.699 57.990 56.287 0.006 0.000 0.931 52 K CB -0.571 31.880 32.500 -0.082 0.000 0.714 52 K HN 0.433 nan 8.250 nan 0.000 0.440 53 c N 0.043 118.658 118.600 0.024 0.000 2.464 53 c HA -0.059 4.514 4.570 0.005 0.000 0.278 53 c C 2.470 176.586 174.090 0.043 0.000 1.375 53 c CA -0.194 56.152 56.329 0.029 0.000 1.761 53 c CB -0.842 41.678 42.510 0.016 0.000 1.944 53 c HN 0.452 nan 8.230 nan 0.000 0.509 54 Y N 1.722 121.983 120.300 -0.065 0.000 2.128 54 Y HA -0.258 4.295 4.550 0.005 0.000 0.284 54 Y C 2.366 178.189 175.900 -0.127 0.000 1.154 54 Y CA 1.823 59.873 58.100 -0.083 0.000 1.149 54 Y CB -0.578 37.829 38.460 -0.090 0.000 0.976 54 Y HN 0.253 nan 8.280 nan 0.000 0.505 55 M N 0.053 119.520 119.600 -0.222 0.000 2.080 55 M HA -0.260 4.223 4.480 0.005 0.000 0.260 55 M C 2.120 178.230 176.300 -0.316 0.000 1.068 55 M CA 2.265 57.314 55.300 -0.418 0.000 1.109 55 M CB -0.591 31.826 32.600 -0.304 0.000 1.342 55 M HN 0.372 nan 8.290 nan 0.000 0.405 56 N N 0.048 118.730 118.700 -0.029 0.000 2.120 56 N HA -0.186 4.557 4.740 0.005 0.000 0.188 56 N C 1.800 177.352 175.510 0.069 0.000 1.024 56 N CA 1.669 54.805 53.050 0.143 0.000 0.852 56 N CB -0.399 38.154 38.487 0.109 0.000 1.003 56 N HN 0.459 nan 8.380 nan 0.000 0.424 57 c N -0.033 118.534 118.600 -0.055 0.000 2.429 57 c HA 0.026 4.599 4.570 0.005 0.000 0.277 57 c C 2.590 176.643 174.090 -0.061 0.000 1.262 57 c CA 0.500 56.804 56.329 -0.040 0.000 1.733 57 c CB -1.491 40.979 42.510 -0.066 0.000 2.010 57 c HN 0.575 nan 8.230 nan 0.000 0.483 58 L N -0.233 120.818 121.223 -0.286 0.000 2.042 58 L HA -0.110 4.233 4.340 0.005 0.000 0.210 58 L C 2.559 179.386 176.870 -0.073 0.000 1.076 58 L CA 1.645 56.314 54.840 -0.285 0.000 0.749 58 L CB -0.801 40.946 42.059 -0.519 0.000 0.893 58 L HN 0.257 nan 8.230 nan 0.000 0.432 59 F N -0.550 119.440 119.950 0.066 0.000 2.134 59 F HA -0.215 4.314 4.527 0.004 0.000 0.299 59 F C 2.677 178.538 175.800 0.102 0.000 1.097 59 F CA 1.693 59.762 58.000 0.115 0.000 1.264 59 F CB -1.021 38.066 39.000 0.145 0.000 1.001 59 F HN 0.140 nan 8.300 nan 0.000 0.479 60 H N 0.062 119.251 119.070 0.198 0.000 2.321 60 H HA -0.101 4.457 4.556 0.003 0.000 0.300 60 H C 2.056 177.427 175.328 0.072 0.000 1.087 60 H CA 2.059 58.173 56.048 0.110 0.000 1.319 60 H CB 0.005 29.806 29.762 0.065 0.000 1.379 60 H HN 0.012 nan 8.280 nan 0.000 0.501 61 E N 0.116 120.375 120.200 0.099 0.000 2.208 61 E HA -0.037 4.316 4.350 0.005 0.000 0.193 61 E C 2.093 178.684 176.600 -0.015 0.000 0.988 61 E CA 0.827 57.237 56.400 0.016 0.000 0.828 61 E CB -0.268 29.461 29.700 0.047 0.000 0.763 61 E HN 0.623 nan 8.360 nan 0.000 0.478 62 A N 0.883 123.721 122.820 0.030 0.000 2.206 62 A HA -0.050 4.272 4.320 0.005 0.000 0.211 62 A C 0.547 178.156 177.584 0.041 0.000 1.158 62 A CA 0.236 52.303 52.037 0.050 0.000 0.761 62 A CB -0.309 18.761 19.000 0.117 0.000 0.801 62 A HN 0.198 nan 8.150 nan 0.000 0.473 63 K N -1.532 118.866 120.400 -0.003 0.000 3.150 63 K HA -0.138 4.184 4.320 0.005 0.000 0.267 63 K C 0.237 176.855 176.600 0.029 0.000 1.028 63 K CA 0.647 56.917 56.287 -0.028 0.000 0.753 63 K CB -2.366 30.107 32.500 -0.044 0.000 1.288 63 K HN 0.884 nan 8.250 nan 0.000 0.473 64 V N -2.142 117.827 119.914 0.093 0.000 3.006 64 V HA 0.311 4.434 4.120 0.005 0.000 0.357 64 V C 0.327 176.489 176.094 0.114 0.000 1.377 64 V CA -0.084 62.285 62.300 0.114 0.000 1.198 64 V CB 0.479 32.412 31.823 0.183 0.000 1.216 64 V HN 0.208 nan 8.190 nan 0.000 0.520 65 V N -1.460 118.513 119.914 0.098 0.000 2.919 65 V HA 0.820 4.943 4.120 0.005 0.000 0.316 65 V C 0.024 176.189 176.094 0.118 0.000 1.077 65 V CA -0.367 62.000 62.300 0.112 0.000 0.977 65 V CB 1.878 33.775 31.823 0.123 0.000 1.039 65 V HN 0.472 nan 8.190 nan 0.000 0.441 66 D N 1.103 121.595 120.400 0.153 0.000 2.478 66 D HA 0.122 4.765 4.640 0.005 0.000 0.274 66 D C 0.948 177.318 176.300 0.118 0.000 1.234 66 D CA 0.213 54.306 54.000 0.155 0.000 1.069 66 D CB 0.114 41.023 40.800 0.182 0.000 1.113 66 D HN 0.726 nan 8.370 nan 0.000 0.571 67 D N -1.656 118.808 120.400 0.105 0.000 2.309 67 D HA -0.165 4.478 4.640 0.005 0.000 0.212 67 D C 1.186 177.541 176.300 0.093 0.000 0.968 67 D CA 1.617 55.667 54.000 0.084 0.000 0.882 67 D CB -0.589 40.251 40.800 0.067 0.000 0.918 67 D HN 0.514 nan 8.370 nan 0.000 0.503 68 T N -4.881 109.751 114.554 0.131 0.000 3.092 68 T HA 0.475 4.828 4.350 0.005 0.000 0.258 68 T C 1.555 176.282 174.700 0.045 0.000 1.031 68 T CA 0.287 62.465 62.100 0.130 0.000 0.925 68 T CB 0.518 69.523 68.868 0.228 0.000 1.036 68 T HN 0.319 nan 8.240 nan 0.000 0.544 69 G N 1.076 109.912 108.800 0.061 0.000 2.175 69 G HA2 -0.213 3.749 3.960 0.005 0.000 0.244 69 G HA3 -0.213 3.749 3.960 0.005 0.000 0.244 69 G C -0.173 174.686 174.900 -0.068 0.000 0.982 69 G CA -0.111 44.996 45.100 0.011 0.000 0.641 69 G HN 0.743 nan 8.290 nan 0.000 0.527 70 H N -0.317 118.777 119.070 0.039 0.000 2.629 70 H HA 0.476 5.035 4.556 0.005 0.000 0.357 70 H C 0.817 176.128 175.328 -0.029 0.000 1.121 70 H CA -0.045 55.999 56.048 -0.006 0.000 1.406 70 H CB 1.269 31.014 29.762 -0.029 0.000 1.456 70 H HN 0.142 nan 8.280 nan 0.000 0.579 71 V N 3.517 123.426 119.914 -0.009 0.000 2.599 71 V HA -0.104 4.019 4.120 0.005 0.000 0.300 71 V C 0.638 176.724 176.094 -0.012 0.000 1.034 71 V CA 0.327 62.547 62.300 -0.134 0.000 1.115 71 V CB -0.125 31.422 31.823 -0.459 0.000 0.934 71 V HN 0.739 nan 8.190 nan 0.000 0.485 72 H N 5.739 124.788 119.070 -0.034 0.000 2.761 72 H HA 0.279 4.838 4.556 0.005 0.000 0.284 72 H C 0.687 176.010 175.328 -0.009 0.000 1.105 72 H CA -0.290 55.753 56.048 -0.009 0.000 1.352 72 H CB 1.075 30.843 29.762 0.011 0.000 1.423 72 H HN 0.632 nan 8.280 nan 0.000 0.464 73 L N 3.332 124.568 121.223 0.020 0.000 2.201 73 L HA -0.140 4.203 4.340 0.005 0.000 0.212 73 L C 2.041 178.985 176.870 0.123 0.000 1.105 73 L CA 1.029 55.902 54.840 0.056 0.000 0.775 73 L CB 0.036 42.085 42.059 -0.017 0.000 0.913 73 L HN 0.597 nan 8.230 nan 0.000 0.440 74 E N 0.200 120.540 120.200 0.234 0.000 2.072 74 E HA -0.190 4.163 4.350 0.005 0.000 0.190 74 E C 2.127 178.834 176.600 0.178 0.000 0.982 74 E CA 0.889 57.419 56.400 0.216 0.000 0.803 74 E CB 0.038 29.890 29.700 0.254 0.000 0.755 74 E HN 0.426 nan 8.360 nan 0.000 0.453 75 K N 0.657 121.168 120.400 0.185 0.000 2.057 75 K HA -0.170 4.153 4.320 0.005 0.000 0.207 75 K C 2.250 178.910 176.600 0.101 0.000 1.049 75 K CA 0.911 57.224 56.287 0.044 0.000 0.931 75 K CB -0.226 32.251 32.500 -0.038 0.000 0.714 75 K HN 0.025 nan 8.250 nan 0.000 0.440 76 L N 1.067 122.377 121.223 0.145 0.000 1.989 76 L HA -0.237 4.106 4.340 0.005 0.000 0.211 76 L C 2.303 179.256 176.870 0.138 0.000 1.071 76 L CA 1.927 56.862 54.840 0.158 0.000 0.749 76 L CB -0.805 41.350 42.059 0.161 0.000 0.890 76 L HN 0.301 nan 8.230 nan 0.000 0.431 77 H N -1.212 117.852 119.070 -0.010 0.000 2.319 77 H HA -0.244 4.315 4.556 0.005 0.000 0.297 77 H C 1.799 177.096 175.328 -0.052 0.000 1.097 77 H CA 1.965 57.959 56.048 -0.091 0.000 1.285 77 H CB 0.104 29.766 29.762 -0.166 0.000 1.368 77 H HN 0.591 nan 8.280 nan 0.000 0.495 78 D N -0.255 120.138 120.400 -0.011 0.000 2.178 78 D HA -0.061 4.582 4.640 0.005 0.000 0.202 78 D C 2.088 178.429 176.300 0.068 0.000 0.974 78 D CA 1.015 55.011 54.000 -0.005 0.000 0.841 78 D CB -0.110 40.698 40.800 0.013 0.000 0.953 78 D HN 0.430 nan 8.370 nan 0.000 0.478 79 A N -0.215 122.656 122.820 0.085 0.000 2.067 79 A HA 0.145 4.468 4.320 0.005 0.000 0.217 79 A C 0.990 178.663 177.584 0.147 0.000 1.156 79 A CA 0.074 52.179 52.037 0.114 0.000 0.683 79 A CB -0.352 18.728 19.000 0.134 0.000 0.808 79 A HN 0.253 nan 8.150 nan 0.000 0.455 80 L N 0.736 122.031 121.223 0.120 0.000 2.439 80 L HA 0.211 4.554 4.340 0.005 0.000 0.269 80 L C -2.240 174.635 176.870 0.008 0.000 1.179 80 L CA -1.995 52.876 54.840 0.051 0.000 0.828 80 L CB 0.248 42.283 42.059 -0.040 0.000 1.106 80 L HN 0.015 nan 8.230 nan 0.000 0.467 81 P HA -0.054 nan 4.420 nan 0.000 0.264 81 P C -0.223 176.866 177.300 -0.352 0.000 1.179 81 P CA 0.095 63.125 63.100 -0.115 0.000 0.763 81 P CB 0.465 32.136 31.700 -0.048 0.000 0.806 82 D N 0.932 121.044 120.400 -0.480 0.000 2.182 82 D HA -0.149 4.494 4.640 0.005 0.000 0.201 82 D C 1.826 177.850 176.300 -0.461 0.000 0.986 82 D CA 1.683 55.184 54.000 -0.831 0.000 0.847 82 D CB -0.560 39.958 40.800 -0.471 0.000 0.942 82 D HN 0.404 nan 8.370 nan 0.000 0.467 83 S N -0.222 115.340 115.700 -0.231 0.000 2.440 83 S HA -0.157 4.316 4.470 0.005 0.000 0.238 83 S C 1.764 176.326 174.600 -0.064 0.000 1.010 83 S CA 0.770 58.905 58.200 -0.108 0.000 0.972 83 S CB -0.341 62.831 63.200 -0.047 0.000 0.774 83 S HN 0.251 nan 8.310 nan 0.000 0.501 84 M N -0.052 119.499 119.600 -0.082 0.000 2.428 84 M HA 0.252 4.735 4.480 0.005 0.000 0.239 84 M C 1.457 177.805 176.300 0.079 0.000 1.121 84 M CA 0.047 55.347 55.300 0.000 0.000 1.019 84 M CB -0.083 32.491 32.600 -0.044 0.000 1.485 84 M HN 0.209 nan 8.290 nan 0.000 0.484 85 H N 1.376 120.405 119.070 -0.068 0.000 2.290 85 H HA -0.147 4.411 4.556 0.004 0.000 0.298 85 H C 1.542 176.952 175.328 0.135 0.000 1.087 85 H CA 1.737 57.761 56.048 -0.040 0.000 1.291 85 H CB -0.245 29.442 29.762 -0.126 0.000 1.369 85 H HN 0.292 nan 8.280 nan 0.000 0.492 86 D N -0.042 120.474 120.400 0.193 0.000 2.117 86 D HA -0.077 4.565 4.640 0.005 0.000 0.198 86 D C 2.522 178.912 176.300 0.150 0.000 0.982 86 D CA 0.608 54.705 54.000 0.161 0.000 0.828 86 D CB -0.388 40.478 40.800 0.111 0.000 0.967 86 D HN 0.310 nan 8.370 nan 0.000 0.464 87 I N 1.288 121.878 120.570 0.034 0.000 2.163 87 I HA -0.305 3.868 4.170 0.005 0.000 0.243 87 I C 2.466 178.595 176.117 0.021 0.000 1.085 87 I CA 1.278 62.555 61.300 -0.037 0.000 1.347 87 I CB -0.280 37.603 38.000 -0.195 0.000 1.044 87 I HN -0.065 nan 8.210 nan 0.000 0.408 88 A N 0.521 123.351 122.820 0.018 0.000 1.908 88 A HA -0.235 4.088 4.320 0.005 0.000 0.218 88 A C 2.261 179.772 177.584 -0.121 0.000 1.181 88 A CA 1.671 53.666 52.037 -0.069 0.000 0.627 88 A CB -0.838 18.191 19.000 0.049 0.000 0.818 88 A HN 0.391 nan 8.150 nan 0.000 0.445 89 L N -0.800 120.380 121.223 -0.071 0.000 2.012 89 L HA -0.180 4.163 4.340 0.005 0.000 0.210 89 L C 2.250 178.985 176.870 -0.226 0.000 1.073 89 L CA 2.542 57.244 54.840 -0.230 0.000 0.748 89 L CB -0.769 41.174 42.059 -0.193 0.000 0.891 89 L HN 0.554 nan 8.230 nan 0.000 0.431 90 H N -1.926 117.111 119.070 -0.055 0.000 2.470 90 H HA 0.015 4.574 4.556 0.005 0.000 0.289 90 H C 2.122 177.450 175.328 0.000 0.000 1.033 90 H CA 1.575 57.609 56.048 -0.022 0.000 1.331 90 H CB -0.105 29.654 29.762 -0.005 0.000 1.414 90 H HN 0.293 nan 8.280 nan 0.000 0.545 91 M N -0.692 118.959 119.600 0.085 0.000 2.175 91 M HA -0.057 4.426 4.480 0.005 0.000 0.264 91 M C 2.359 178.731 176.300 0.120 0.000 1.063 91 M CA 1.555 56.905 55.300 0.084 0.000 1.119 91 M CB -0.092 32.499 32.600 -0.016 0.000 1.377 91 M HN 0.407 nan 8.290 nan 0.000 0.415 92 G N 1.134 109.933 108.800 -0.002 0.000 2.623 92 G HA2 -0.130 3.833 3.960 0.005 0.000 0.214 92 G HA3 -0.130 3.833 3.960 0.005 0.000 0.214 92 G C 1.484 176.400 174.900 0.026 0.000 1.138 92 G CA 0.288 45.425 45.100 0.063 0.000 0.794 92 G HN 0.565 nan 8.290 nan 0.000 0.535 93 K N -0.013 120.369 120.400 -0.030 0.000 2.280 93 K HA 0.005 4.328 4.320 0.005 0.000 0.202 93 K C 1.288 177.879 176.600 -0.015 0.000 1.047 93 K CA 0.628 56.878 56.287 -0.061 0.000 0.942 93 K CB 0.073 32.517 32.500 -0.095 0.000 0.739 93 K HN 0.030 nan 8.250 nan 0.000 0.457 94 R N 0.407 120.928 120.500 0.034 0.000 2.662 94 R HA 0.199 4.542 4.340 0.005 0.000 0.396 94 R C -0.568 175.794 176.300 0.102 0.000 1.096 94 R CA -0.133 56.000 56.100 0.056 0.000 1.081 94 R CB 0.425 30.757 30.300 0.053 0.000 1.382 94 R HN 0.154 nan 8.270 nan 0.000 0.580 95 c N 0.895 119.570 118.600 0.124 0.000 2.887 95 c HA 0.367 4.940 4.570 0.005 0.000 0.240 95 c C 1.691 175.909 174.090 0.214 0.000 1.872 95 c CA -0.431 56.046 56.329 0.248 0.000 1.626 95 c CB -0.598 42.043 42.510 0.218 0.000 3.115 95 c HN 0.394 nan 8.230 nan 0.000 0.488 96 L N -0.631 120.550 121.223 -0.069 0.000 2.416 96 L HA 0.161 4.504 4.340 0.005 0.000 0.216 96 L C -0.119 176.395 176.870 -0.592 0.000 1.098 96 L CA 1.129 55.691 54.840 -0.464 0.000 0.840 96 L CB 0.055 41.554 42.059 -0.934 0.000 0.981 96 L HN 0.407 nan 8.230 nan 0.000 0.462 97 Y N -0.145 120.083 120.300 -0.121 0.000 2.787 97 Y HA 0.390 4.942 4.550 0.004 0.000 0.352 97 Y C -2.349 173.084 175.900 -0.779 0.000 1.027 97 Y CA -3.608 54.303 58.100 -0.315 0.000 1.219 97 Y CB -0.126 38.212 38.460 -0.203 0.000 1.110 97 Y HN -0.103 nan 8.280 nan 0.000 0.614 98 P HA 0.115 nan 4.420 nan 0.000 0.269 98 P C -0.197 176.459 177.300 -1.075 0.000 1.215 98 P CA 0.012 62.212 63.100 -1.501 0.000 0.780 98 P CB 1.089 32.447 31.700 -0.569 0.000 0.898 99 E N 0.750 120.141 120.200 -1.348 0.000 2.238 99 E HA 0.720 5.073 4.350 0.005 0.000 0.267 99 E C -0.039 176.442 176.600 -0.198 0.000 0.887 99 E CA -0.626 55.446 56.400 -0.547 0.000 0.769 99 E CB 2.351 31.845 29.700 -0.342 0.000 1.187 99 E HN 0.671 nan 8.360 nan 0.000 0.416 100 G N 1.245 110.007 108.800 -0.062 0.000 2.358 100 G HA2 0.016 3.979 3.960 0.005 0.000 0.303 100 G HA3 0.016 3.979 3.960 0.005 0.000 0.303 100 G C -0.149 174.765 174.900 0.024 0.000 1.537 100 G CA -0.600 44.519 45.100 0.032 0.000 0.928 100 G HN 0.315 nan 8.290 nan 0.000 0.656 101 E N -0.413 119.807 120.200 0.032 0.000 2.478 101 E HA 0.049 4.402 4.350 0.005 0.000 0.194 101 E C 0.842 177.457 176.600 0.026 0.000 1.045 101 E CA 1.094 57.508 56.400 0.023 0.000 0.868 101 E CB 0.373 30.084 29.700 0.017 0.000 0.885 101 E HN 0.619 nan 8.360 nan 0.000 0.505 102 N N -2.005 116.713 118.700 0.031 0.000 3.179 102 N HA 0.084 4.827 4.740 0.005 0.000 0.250 102 N C 0.257 175.774 175.510 0.012 0.000 1.507 102 N CA -0.638 52.421 53.050 0.015 0.000 0.883 102 N CB 0.257 38.746 38.487 0.002 0.000 1.435 102 N HN -0.222 nan 8.380 nan 0.000 0.532 103 L N -0.401 120.803 121.223 -0.032 0.000 2.141 103 L HA -0.051 4.291 4.340 0.005 0.000 0.209 103 L C 1.611 178.512 176.870 0.052 0.000 1.094 103 L CA 1.040 55.855 54.840 -0.041 0.000 0.763 103 L CB -0.541 41.459 42.059 -0.098 0.000 0.908 103 L HN 0.638 nan 8.230 nan 0.000 0.437 104 c N -0.261 118.367 118.600 0.047 0.000 2.446 104 c HA -0.092 4.481 4.570 0.005 0.000 0.277 104 c C 2.710 176.873 174.090 0.122 0.000 1.275 104 c CA 0.281 56.654 56.329 0.073 0.000 1.727 104 c CB -0.626 41.900 42.510 0.026 0.000 2.010 104 c HN 0.500 nan 8.230 nan 0.000 0.486 105 E N 1.393 121.653 120.200 0.100 0.000 2.051 105 E HA -0.176 4.176 4.350 0.005 0.000 0.192 105 E C 2.087 178.839 176.600 0.253 0.000 0.991 105 E CA 1.186 57.678 56.400 0.152 0.000 0.799 105 E CB -0.408 29.351 29.700 0.099 0.000 0.748 105 E HN 0.654 nan 8.360 nan 0.000 0.449 106 K N 0.496 121.002 120.400 0.176 0.000 2.097 106 K HA -0.019 4.304 4.320 0.005 0.000 0.205 106 K C 2.172 178.914 176.600 0.237 0.000 1.050 106 K CA 0.944 57.330 56.287 0.165 0.000 0.938 106 K CB -0.082 32.471 32.500 0.088 0.000 0.718 106 K HN 0.034 nan 8.250 nan 0.000 0.442 107 A N 1.104 124.084 122.820 0.268 0.000 1.877 107 A HA -0.182 4.141 4.320 0.005 0.000 0.216 107 A C 1.983 179.804 177.584 0.394 0.000 1.186 107 A CA 1.174 53.466 52.037 0.426 0.000 0.620 107 A CB -0.703 18.586 19.000 0.481 0.000 0.822 107 A HN 0.355 nan 8.150 nan 0.000 0.443 108 F N -1.037 119.002 119.950 0.148 0.000 2.126 108 F HA -0.189 4.341 4.527 0.004 0.000 0.299 108 F C 2.024 177.870 175.800 0.076 0.000 1.096 108 F CA 1.938 59.961 58.000 0.039 0.000 1.255 108 F CB -0.518 38.468 39.000 -0.022 0.000 0.997 108 F HN 0.488 nan 8.300 nan 0.000 0.479 109 W N 1.020 122.333 121.300 0.023 0.000 2.321 109 W HA -0.274 4.389 4.660 0.005 0.000 0.306 109 W C 2.033 178.357 176.519 -0.326 0.000 1.217 109 W CA 2.364 59.644 57.345 -0.108 0.000 1.257 109 W CB -0.406 29.047 29.460 -0.011 0.000 1.145 109 W HN 0.082 nan 8.180 nan 0.000 0.509 110 L N -0.999 120.224 121.223 0.001 0.000 1.994 110 L HA -0.297 4.046 4.340 0.005 0.000 0.208 110 L C 2.802 178.900 176.870 -1.287 0.000 1.071 110 L CA 1.571 56.014 54.840 -0.660 0.000 0.745 110 L CB -1.277 40.339 42.059 -0.738 0.000 0.892 110 L HN 0.072 nan 8.230 nan 0.000 0.431 111 H N -0.078 118.544 119.070 -0.747 0.000 2.352 111 H HA -0.221 4.338 4.556 0.004 0.000 0.299 111 H C 2.255 177.348 175.328 -0.392 0.000 1.097 111 H CA 1.893 57.734 56.048 -0.344 0.000 1.311 111 H CB 0.062 29.744 29.762 -0.135 0.000 1.377 111 H HN 0.278 nan 8.280 nan 0.000 0.504 112 K N 0.554 120.669 120.400 -0.475 0.000 2.057 112 K HA -0.141 4.182 4.320 0.005 0.000 0.207 112 K C 2.614 178.899 176.600 -0.525 0.000 1.049 112 K CA 1.447 57.437 56.287 -0.494 0.000 0.931 112 K CB -0.373 31.708 32.500 -0.697 0.000 0.714 112 K HN 0.167 nan 8.250 nan 0.000 0.440 113 c N 0.529 118.699 118.600 -0.716 0.000 2.429 113 c HA -0.091 4.482 4.570 0.005 0.000 0.277 113 c C 2.392 176.326 174.090 -0.259 0.000 1.262 113 c CA 0.430 56.370 56.329 -0.648 0.000 1.733 113 c CB -1.261 40.633 42.510 -1.027 0.000 2.010 113 c HN 0.713 nan 8.230 nan 0.000 0.483 114 W N 1.024 122.186 121.300 -0.229 0.000 2.355 114 W HA -0.034 4.628 4.660 0.004 0.000 0.309 114 W C 2.586 179.014 176.519 -0.151 0.000 1.206 114 W CA 1.357 58.645 57.345 -0.095 0.000 1.284 114 W CB -1.455 28.038 29.460 0.055 0.000 1.145 114 W HN 0.419 nan 8.180 nan 0.000 0.502 115 K N 0.789 121.030 120.400 -0.265 0.000 2.097 115 K HA -0.184 4.139 4.320 0.005 0.000 0.206 115 K C 1.774 178.240 176.600 -0.225 0.000 1.049 115 K CA 1.708 57.687 56.287 -0.512 0.000 0.933 115 K CB -0.183 31.679 32.500 -1.062 0.000 0.717 115 K HN 0.070 nan 8.250 nan 0.000 0.442 116 E N -0.136 119.931 120.200 -0.221 0.000 2.150 116 E HA -0.112 4.241 4.350 0.005 0.000 0.193 116 E C 1.922 178.482 176.600 -0.067 0.000 0.985 116 E CA 1.243 57.553 56.400 -0.150 0.000 0.814 116 E CB 0.145 29.735 29.700 -0.184 0.000 0.752 116 E HN 0.250 nan 8.360 nan 0.000 0.466 117 S N 0.283 115.969 115.700 -0.022 0.000 2.395 117 S HA -0.084 4.389 4.470 0.005 0.000 0.225 117 S C 0.740 175.380 174.600 0.066 0.000 1.027 117 S CA 0.764 58.986 58.200 0.036 0.000 0.965 117 S CB 0.215 63.466 63.200 0.085 0.000 0.812 117 S HN 0.141 nan 8.310 nan 0.000 0.482 118 D N -0.134 120.324 120.400 0.098 0.000 2.823 118 D HA 0.231 4.874 4.640 0.005 0.000 0.255 118 D C -2.285 174.101 176.300 0.143 0.000 1.257 118 D CA -1.691 52.383 54.000 0.123 0.000 0.803 118 D CB 0.951 41.874 40.800 0.204 0.000 1.384 118 D HN -0.036 nan 8.370 nan 0.000 0.541 119 P HA -0.198 nan 4.420 nan 0.000 0.216 119 P C 1.455 178.818 177.300 0.105 0.000 1.150 119 P CA 0.799 63.951 63.100 0.088 0.000 0.837 119 P CB 0.403 32.109 31.700 0.010 0.000 0.786 120 K N -0.454 119.932 120.400 -0.024 0.000 2.103 120 K HA -0.179 4.144 4.320 0.005 0.000 0.207 120 K C 1.934 178.455 176.600 -0.133 0.000 1.048 120 K CA 1.631 57.825 56.287 -0.155 0.000 0.930 120 K CB -1.378 30.894 32.500 -0.380 0.000 0.716 120 K HN 0.455 nan 8.250 nan 0.000 0.444 121 H N -3.082 116.077 119.070 0.149 0.000 2.648 121 H HA 0.255 4.814 4.556 0.005 0.000 0.265 121 H C 0.028 175.636 175.328 0.467 0.000 0.961 121 H CA -0.160 56.015 56.048 0.212 0.000 1.185 121 H CB 0.182 29.951 29.762 0.012 0.000 1.449 121 H HN 0.351 nan 8.280 nan 0.000 0.523 122 Y N 2.179 122.697 120.300 0.363 0.000 2.511 122 Y HA 0.209 4.762 4.550 0.005 0.000 0.332 122 Y C -0.570 175.589 175.900 0.431 0.000 1.177 122 Y CA -0.939 57.345 58.100 0.307 0.000 1.422 122 Y CB 0.046 38.628 38.460 0.204 0.000 1.271 122 Y HN 0.038 nan 8.280 nan 0.000 0.550 123 F N 4.721 124.215 119.950 -0.759 0.000 2.686 123 F HA 0.670 5.200 4.527 0.005 0.000 0.311 123 F C -2.570 172.916 175.800 -0.524 0.000 1.128 123 F CA -1.643 56.102 58.000 -0.425 0.000 0.946 123 F CB 0.921 39.855 39.000 -0.109 0.000 1.336 123 F HN 0.394 nan 8.300 nan 0.000 0.457 124 L N 2.964 124.210 121.223 0.039 0.000 2.385 124 L HA 0.914 5.257 4.340 0.005 0.000 0.273 124 L C -0.565 176.489 176.870 0.306 0.000 0.990 124 L CA -0.508 54.429 54.840 0.162 0.000 0.821 124 L CB 1.306 43.573 42.059 0.347 0.000 1.279 124 L HN 1.071 nan 8.230 nan 0.000 0.412 125 I N 0.000 120.751 120.570 0.302 0.000 2.984 125 I HA 0.000 4.173 4.170 0.005 0.000 0.288 125 I CA 0.000 61.459 61.300 0.265 0.000 1.566 125 I CB 0.000 38.143 38.000 0.239 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494