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 2hmq_1_D DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI VDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQASQYAGY AEHKKAHDDF IHKLDTWDGD VTYAKNWLVN DATA SEQUENCE HIKTIDFKYR GKI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.755 174.900 -0.242 0.000 0.946 1 G CA 0.000 44.945 45.100 -0.259 0.000 0.502 2 F N 1.131 121.057 119.950 -0.039 0.000 2.450 2 F HA 0.453 4.980 4.527 0.001 0.000 0.339 2 F C -1.273 174.524 175.800 -0.004 0.000 1.146 2 F CA -1.409 56.564 58.000 -0.045 0.000 1.267 2 F CB 0.185 39.145 39.000 -0.066 0.000 1.178 2 F HN 0.100 nan 8.300 nan 0.000 0.585 3 P HA 0.163 nan 4.420 nan 0.000 0.275 3 P C -0.694 176.729 177.300 0.204 0.000 1.227 3 P CA -0.178 63.012 63.100 0.149 0.000 0.781 3 P CB 0.462 32.219 31.700 0.095 0.000 0.906 4 I N 4.383 125.074 120.570 0.200 0.000 2.312 4 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 4 I C -1.904 174.366 176.117 0.254 0.000 1.031 4 I CA -3.162 58.303 61.300 0.275 0.000 1.293 4 I CB -0.180 37.968 38.000 0.247 0.000 1.403 4 I HN 0.200 nan 8.210 nan 0.000 0.484 5 P HA 0.126 nan 4.420 nan 0.000 0.266 5 P C -0.466 176.958 177.300 0.206 0.000 1.195 5 P CA 0.085 63.275 63.100 0.151 0.000 0.768 5 P CB 1.017 32.725 31.700 0.014 0.000 0.838 6 D N 2.613 123.094 120.400 0.134 0.000 2.575 6 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 6 D C -2.002 174.348 176.300 0.084 0.000 1.279 6 D CA -1.369 52.709 54.000 0.130 0.000 0.925 6 D CB 1.408 42.276 40.800 0.112 0.000 1.261 6 D HN 0.254 nan 8.370 nan 0.000 0.567 7 P HA 0.065 nan 4.420 nan 0.000 0.270 7 P C -0.473 176.923 177.300 0.161 0.000 1.223 7 P CA -0.254 62.918 63.100 0.120 0.000 0.785 7 P CB 0.550 32.303 31.700 0.088 0.000 0.923 8 Y N 1.091 121.446 120.300 0.092 0.000 2.532 8 Y HA 0.238 4.788 4.550 -0.000 0.000 0.337 8 Y C -0.244 175.776 175.900 0.199 0.000 1.274 8 Y CA -0.006 58.188 58.100 0.156 0.000 1.817 8 Y CB -0.413 38.131 38.460 0.139 0.000 1.769 8 Y HN 0.293 nan 8.280 nan 0.000 0.447 9 C N 2.913 122.164 119.300 -0.082 0.000 2.889 9 C HA 0.243 4.703 4.460 -0.000 0.000 0.307 9 C C -0.452 174.179 174.990 -0.598 0.000 1.251 9 C CA -1.546 57.386 59.018 -0.145 0.000 1.593 9 C CB 0.619 28.335 27.740 -0.040 0.000 2.104 9 C HN 0.908 nan 8.230 nan 0.000 0.476 10 W N 2.608 123.298 121.300 -1.016 0.000 2.148 10 W HA 0.408 5.068 4.660 0.000 0.000 0.347 10 W C -0.074 176.096 176.519 -0.580 0.000 1.288 10 W CA 0.987 57.535 57.345 -1.328 0.000 1.252 10 W CB 0.491 29.441 29.460 -0.851 0.000 1.156 10 W HN 0.850 nan 8.180 nan 0.000 0.580 11 D N 2.926 122.811 120.400 -0.858 0.000 2.559 11 D HA 0.155 4.795 4.640 -0.000 0.000 0.250 11 D C 0.623 176.204 176.300 -1.198 0.000 1.135 11 D CA -0.543 53.083 54.000 -0.623 0.000 0.955 11 D CB 0.547 41.173 40.800 -0.291 0.000 1.442 11 D HN 0.476 nan 8.370 nan 0.000 0.471 12 I N -1.250 118.911 120.570 -0.682 0.000 3.176 12 I HA -0.043 4.127 4.170 -0.000 0.000 0.275 12 I C 1.340 177.185 176.117 -0.453 0.000 1.298 12 I CA 0.935 61.897 61.300 -0.564 0.000 1.445 12 I CB -0.375 37.533 38.000 -0.153 0.000 1.075 12 I HN 0.348 nan 8.210 nan 0.000 0.482 13 S N 1.158 116.588 115.700 -0.449 0.000 2.474 13 S HA -0.044 4.425 4.470 -0.000 0.000 0.235 13 S C 1.363 175.668 174.600 -0.492 0.000 0.997 13 S CA 0.669 58.614 58.200 -0.425 0.000 0.949 13 S CB -0.936 61.976 63.200 -0.479 0.000 0.766 13 S HN 0.583 nan 8.310 nan 0.000 0.517 14 F N 1.791 121.410 119.950 -0.552 0.000 2.732 14 F HA 0.395 4.922 4.527 -0.001 0.000 0.303 14 F C 1.291 177.092 175.800 0.003 0.000 1.110 14 F CA -0.648 57.151 58.000 -0.335 0.000 1.355 14 F CB -0.052 38.585 39.000 -0.604 0.000 1.081 14 F HN -0.096 nan 8.300 nan 0.000 0.565 15 R N 0.375 120.846 120.500 -0.048 0.000 2.570 15 R HA 0.048 4.388 4.340 -0.000 0.000 0.277 15 R C 1.524 177.710 176.300 -0.189 0.000 1.039 15 R CA 0.870 56.921 56.100 -0.081 0.000 1.065 15 R CB 0.547 30.517 30.300 -0.550 0.000 0.964 15 R HN 0.218 nan 8.270 nan 0.000 0.428 16 T N -0.809 113.737 114.554 -0.013 0.000 3.015 16 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 16 T C 0.553 175.293 174.700 0.068 0.000 1.057 16 T CA -0.112 62.076 62.100 0.147 0.000 1.066 16 T CB 0.179 69.386 68.868 0.565 0.000 0.959 16 T HN 0.618 nan 8.240 nan 0.000 0.488 17 F N -0.537 119.479 119.950 0.111 0.000 2.746 17 F HA -0.139 4.388 4.527 -0.000 0.000 0.315 17 F C -0.569 175.107 175.800 -0.206 0.000 0.666 17 F CA -0.358 57.600 58.000 -0.070 0.000 1.381 17 F CB -2.669 36.212 39.000 -0.198 0.000 1.739 17 F HN 0.351 nan 8.300 nan 0.000 0.322 18 Y N 0.507 120.923 120.300 0.193 0.000 2.491 18 Y HA 0.372 4.922 4.550 -0.000 0.000 0.334 18 Y C 1.645 177.593 175.900 0.081 0.000 0.969 18 Y CA -0.172 58.009 58.100 0.135 0.000 1.241 18 Y CB 0.906 39.448 38.460 0.137 0.000 1.105 18 Y HN 0.204 nan 8.280 nan 0.000 0.503 19 T N -0.143 114.501 114.554 0.150 0.000 2.759 19 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 19 T C 1.872 176.593 174.700 0.036 0.000 1.042 19 T CA 1.529 63.669 62.100 0.067 0.000 1.140 19 T CB -0.113 68.778 68.868 0.039 0.000 0.864 19 T HN 0.716 nan 8.240 nan 0.000 0.455 20 I N 1.195 121.801 120.570 0.061 0.000 2.226 20 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 20 I C 2.341 178.464 176.117 0.011 0.000 1.100 20 I CA 1.351 62.669 61.300 0.028 0.000 1.374 20 I CB -0.401 37.625 38.000 0.043 0.000 1.057 20 I HN 0.189 nan 8.210 nan 0.000 0.413 21 V N 1.704 121.649 119.914 0.051 0.000 2.295 21 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 21 V C 2.266 178.207 176.094 -0.254 0.000 1.049 21 V CA 2.316 64.597 62.300 -0.032 0.000 1.024 21 V CB -0.979 30.912 31.823 0.113 0.000 0.648 21 V HN 0.418 nan 8.190 nan 0.000 0.447 22 D N 0.022 120.381 120.400 -0.069 0.000 2.117 22 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 22 D C 1.931 178.014 176.300 -0.363 0.000 0.987 22 D CA 1.434 55.383 54.000 -0.084 0.000 0.829 22 D CB -0.402 40.410 40.800 0.019 0.000 0.961 22 D HN 0.422 nan 8.370 nan 0.000 0.460 23 D N 0.778 121.009 120.400 -0.281 0.000 2.117 23 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 23 D C 1.964 178.131 176.300 -0.221 0.000 0.987 23 D CA 0.745 54.575 54.000 -0.284 0.000 0.829 23 D CB -0.225 40.467 40.800 -0.180 0.000 0.961 23 D HN 0.380 nan 8.370 nan 0.000 0.460 24 E N -0.314 119.783 120.200 -0.173 0.000 2.077 24 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 24 E C 1.993 178.496 176.600 -0.161 0.000 0.989 24 E CA 0.729 57.047 56.400 -0.137 0.000 0.800 24 E CB -0.171 29.505 29.700 -0.039 0.000 0.746 24 E HN 0.568 nan 8.360 nan 0.000 0.452 25 H N 0.493 119.414 119.070 -0.248 0.000 2.387 25 H HA -0.065 4.491 4.556 0.000 0.000 0.299 25 H C 1.994 177.336 175.328 0.023 0.000 1.090 25 H CA 0.890 56.886 56.048 -0.087 0.000 1.332 25 H CB 0.140 30.002 29.762 0.167 0.000 1.386 25 H HN -0.002 nan 8.280 nan 0.000 0.516 26 K N 0.054 120.377 120.400 -0.128 0.000 2.152 26 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 26 K C 2.437 179.050 176.600 0.023 0.000 1.048 26 K CA 1.767 57.965 56.287 -0.150 0.000 0.933 26 K CB -0.105 32.145 32.500 -0.416 0.000 0.721 26 K HN 0.430 nan 8.250 nan 0.000 0.447 27 T N -0.489 114.059 114.554 -0.011 0.000 2.904 27 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 27 T C 1.865 176.584 174.700 0.031 0.000 1.059 27 T CA 0.670 62.770 62.100 -0.001 0.000 1.137 27 T CB -0.222 68.627 68.868 -0.030 0.000 0.879 27 T HN 0.065 nan 8.240 nan 0.000 0.467 28 L N -1.136 120.120 121.223 0.054 0.000 2.072 28 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 28 L C 2.584 179.470 176.870 0.027 0.000 1.079 28 L CA 1.148 55.998 54.840 0.018 0.000 0.752 28 L CB -0.784 41.273 42.059 -0.004 0.000 0.906 28 L HN 0.157 nan 8.230 nan 0.000 0.436 29 F N 1.127 121.090 119.950 0.022 0.000 2.046 29 F HA -0.290 4.237 4.527 -0.000 0.000 0.297 29 F C 2.547 178.403 175.800 0.094 0.000 1.123 29 F CA 2.270 60.289 58.000 0.031 0.000 1.199 29 F CB -0.763 38.139 39.000 -0.163 0.000 0.972 29 F HN 0.180 nan 8.300 nan 0.000 0.474 30 N N 0.087 118.911 118.700 0.206 0.000 2.061 30 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 30 N C 2.063 177.594 175.510 0.036 0.000 1.030 30 N CA 1.822 54.931 53.050 0.099 0.000 0.856 30 N CB -0.760 37.751 38.487 0.040 0.000 1.023 30 N HN 0.243 nan 8.380 nan 0.000 0.424 31 G N 0.472 109.276 108.800 0.006 0.000 2.446 31 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 31 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 31 G C 1.587 176.446 174.900 -0.069 0.000 1.168 31 G CA 1.026 46.091 45.100 -0.059 0.000 0.771 31 G HN 0.395 nan 8.290 nan 0.000 0.551 32 I N 0.074 120.642 120.570 -0.004 0.000 2.226 32 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 32 I C 2.594 178.707 176.117 -0.006 0.000 1.100 32 I CA 0.573 61.861 61.300 -0.020 0.000 1.374 32 I CB -0.236 37.752 38.000 -0.020 0.000 1.057 32 I HN 0.182 nan 8.210 nan 0.000 0.413 33 L N 0.924 122.208 121.223 0.101 0.000 2.012 33 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 33 L C 2.359 179.211 176.870 -0.030 0.000 1.073 33 L CA 1.916 56.809 54.840 0.088 0.000 0.748 33 L CB -0.508 41.641 42.059 0.150 0.000 0.891 33 L HN 0.128 nan 8.230 nan 0.000 0.431 34 L N -1.205 119.933 121.223 -0.143 0.000 2.012 34 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 34 L C 2.596 179.326 176.870 -0.233 0.000 1.073 34 L CA 1.615 56.209 54.840 -0.410 0.000 0.748 34 L CB -0.717 40.867 42.059 -0.791 0.000 0.891 34 L HN 0.328 nan 8.230 nan 0.000 0.431 35 L N -0.214 120.947 121.223 -0.104 0.000 2.127 35 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 35 L C 2.926 179.855 176.870 0.099 0.000 1.089 35 L CA 1.555 56.421 54.840 0.043 0.000 0.757 35 L CB -0.566 41.483 42.059 -0.016 0.000 0.899 35 L HN 0.445 nan 8.230 nan 0.000 0.434 36 S N -0.754 114.976 115.700 0.051 0.000 2.382 36 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 36 S C 1.849 176.491 174.600 0.070 0.000 1.027 36 S CA 1.061 59.296 58.200 0.058 0.000 0.991 36 S CB -0.226 62.989 63.200 0.026 0.000 0.823 36 S HN 0.504 nan 8.310 nan 0.000 0.469 37 Q N 1.078 120.916 119.800 0.065 0.000 2.049 37 Q HA 0.332 4.671 4.340 -0.000 0.000 0.198 37 Q C 0.648 176.725 176.000 0.128 0.000 0.971 37 Q CA 1.113 56.967 55.803 0.085 0.000 0.833 37 Q CB -0.065 28.715 28.738 0.069 0.000 0.896 37 Q HN 0.714 nan 8.270 nan 0.000 0.434 38 A N 1.150 124.091 122.820 0.202 0.000 2.442 38 A HA 0.226 4.546 4.320 -0.000 0.000 0.284 38 A C -1.776 175.941 177.584 0.221 0.000 1.058 38 A CA -0.734 51.413 52.037 0.183 0.000 0.738 38 A CB 1.265 20.351 19.000 0.143 0.000 1.242 38 A HN 0.037 nan 8.150 nan 0.000 0.421 39 D N 3.034 123.530 120.400 0.159 0.000 2.435 39 D HA 0.244 4.884 4.640 -0.000 0.000 0.230 39 D C 0.079 176.448 176.300 0.115 0.000 1.215 39 D CA 0.373 54.488 54.000 0.191 0.000 0.947 39 D CB -0.071 40.874 40.800 0.242 0.000 1.048 39 D HN 0.682 nan 8.370 nan 0.000 0.512 40 N N 0.813 119.540 118.700 0.046 0.000 2.697 40 N HA 0.472 5.212 4.740 -0.000 0.000 0.272 40 N C 0.458 175.938 175.510 -0.051 0.000 1.381 40 N CA -0.939 52.090 53.050 -0.035 0.000 0.797 40 N CB 1.202 39.607 38.487 -0.136 0.000 1.523 40 N HN 0.051 nan 8.380 nan 0.000 0.518 41 A N 0.234 123.019 122.820 -0.058 0.000 1.930 41 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 41 A C 1.571 179.110 177.584 -0.074 0.000 1.175 41 A CA 1.534 53.535 52.037 -0.060 0.000 0.627 41 A CB -0.685 18.287 19.000 -0.046 0.000 0.815 41 A HN 0.785 nan 8.150 nan 0.000 0.443 42 D N -0.718 119.623 120.400 -0.099 0.000 2.092 42 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 42 D C 1.714 178.025 176.300 0.019 0.000 0.994 42 D CA 1.665 55.621 54.000 -0.073 0.000 0.828 42 D CB -0.474 40.251 40.800 -0.126 0.000 0.963 42 D HN 0.746 nan 8.370 nan 0.000 0.450 43 H N -0.320 118.706 119.070 -0.073 0.000 2.353 43 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 43 H C 2.168 177.398 175.328 -0.163 0.000 1.090 43 H CA 0.370 56.361 56.048 -0.095 0.000 1.327 43 H CB 0.082 29.800 29.762 -0.073 0.000 1.383 43 H HN 0.027 nan 8.280 nan 0.000 0.508 44 L N 1.356 122.527 121.223 -0.086 0.000 2.046 44 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 44 L C 1.540 178.292 176.870 -0.196 0.000 1.077 44 L CA 1.697 56.380 54.840 -0.263 0.000 0.747 44 L CB -0.577 41.279 42.059 -0.338 0.000 0.896 44 L HN 0.218 nan 8.230 nan 0.000 0.432 45 N N -0.939 117.689 118.700 -0.120 0.000 2.069 45 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 45 N C 1.738 177.195 175.510 -0.089 0.000 1.031 45 N CA 1.180 54.173 53.050 -0.096 0.000 0.852 45 N CB -0.113 38.337 38.487 -0.063 0.000 1.018 45 N HN 0.359 nan 8.380 nan 0.000 0.423 46 E N 1.159 121.322 120.200 -0.062 0.000 2.058 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 46 E C 1.821 178.369 176.600 -0.087 0.000 0.997 46 E CA 0.801 57.168 56.400 -0.054 0.000 0.801 46 E CB -0.308 29.379 29.700 -0.023 0.000 0.746 46 E HN 0.210 nan 8.360 nan 0.000 0.450 47 L N 0.519 121.668 121.223 -0.123 0.000 1.994 47 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 47 L C 2.378 179.143 176.870 -0.174 0.000 1.071 47 L CA 1.929 56.679 54.840 -0.151 0.000 0.745 47 L CB -0.689 41.244 42.059 -0.211 0.000 0.892 47 L HN 0.036 nan 8.230 nan 0.000 0.431 48 R N -0.054 120.325 120.500 -0.201 0.000 2.091 48 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 48 R C 2.523 178.733 176.300 -0.150 0.000 1.136 48 R CA 2.032 58.012 56.100 -0.200 0.000 0.959 48 R CB -0.592 29.595 30.300 -0.188 0.000 0.856 48 R HN 0.472 nan 8.270 nan 0.000 0.437 49 R N -0.677 119.755 120.500 -0.114 0.000 2.082 49 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 49 R C 2.181 178.429 176.300 -0.087 0.000 1.136 49 R CA 2.158 58.208 56.100 -0.083 0.000 0.935 49 R CB -0.827 29.436 30.300 -0.061 0.000 0.842 49 R HN 0.362 nan 8.270 nan 0.000 0.430 50 C N 0.120 119.368 119.300 -0.086 0.000 2.413 50 C HA -0.075 4.384 4.460 -0.000 0.000 0.277 50 C C 2.686 177.608 174.990 -0.113 0.000 1.265 50 C CA 1.352 60.327 59.018 -0.071 0.000 1.752 50 C CB -0.943 26.763 27.740 -0.057 0.000 1.998 50 C HN 0.644 nan 8.230 nan 0.000 0.489 51 T N 0.405 114.834 114.554 -0.209 0.000 2.701 51 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 51 T C 2.088 176.499 174.700 -0.481 0.000 1.040 51 T CA 1.699 63.524 62.100 -0.459 0.000 1.147 51 T CB -0.726 67.864 68.868 -0.464 0.000 0.865 51 T HN 0.647 nan 8.240 nan 0.000 0.426 52 G N 1.652 110.302 108.800 -0.250 0.000 2.476 52 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 52 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 52 G C 1.505 176.373 174.900 -0.054 0.000 1.164 52 G CA 1.240 46.276 45.100 -0.107 0.000 0.768 52 G HN 0.482 nan 8.290 nan 0.000 0.560 53 K N -0.270 120.100 120.400 -0.050 0.000 2.025 53 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 53 K C 2.288 178.901 176.600 0.022 0.000 1.049 53 K CA 1.530 57.814 56.287 -0.006 0.000 0.933 53 K CB -0.370 32.130 32.500 -0.001 0.000 0.714 53 K HN 0.411 nan 8.250 nan 0.000 0.438 54 H N -0.067 118.976 119.070 -0.046 0.000 2.321 54 H HA -0.134 4.421 4.556 -0.000 0.000 0.300 54 H C 1.710 177.131 175.328 0.155 0.000 1.087 54 H CA 2.232 58.299 56.048 0.032 0.000 1.319 54 H CB -0.258 29.524 29.762 0.033 0.000 1.379 54 H HN 0.162 nan 8.280 nan 0.000 0.501 55 F N -0.097 119.645 119.950 -0.346 0.000 2.095 55 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 55 F C 2.519 178.210 175.800 -0.182 0.000 1.104 55 F CA 0.958 58.669 58.000 -0.482 0.000 1.232 55 F CB -1.348 37.385 39.000 -0.444 0.000 0.987 55 F HN 0.261 nan 8.300 nan 0.000 0.475 56 L N 0.617 121.899 121.223 0.099 0.000 1.994 56 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 56 L C 1.950 178.840 176.870 0.033 0.000 1.071 56 L CA 1.925 56.814 54.840 0.082 0.000 0.745 56 L CB -1.122 40.977 42.059 0.066 0.000 0.892 56 L HN 0.118 nan 8.230 nan 0.000 0.431 57 N N -1.032 117.664 118.700 -0.007 0.000 2.104 57 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 57 N C 1.771 177.244 175.510 -0.060 0.000 1.024 57 N CA 1.361 54.399 53.050 -0.020 0.000 0.853 57 N CB -0.150 38.338 38.487 0.002 0.000 1.008 57 N HN 0.476 nan 8.380 nan 0.000 0.424 58 E N 1.141 121.264 120.200 -0.129 0.000 2.106 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 58 E C 1.881 178.427 176.600 -0.091 0.000 0.984 58 E CA 0.930 57.243 56.400 -0.146 0.000 0.806 58 E CB 0.159 29.764 29.700 -0.158 0.000 0.750 58 E HN 0.372 nan 8.360 nan 0.000 0.458 59 Q N -0.090 119.730 119.800 0.034 0.000 2.096 59 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 59 Q C 2.187 178.273 176.000 0.143 0.000 0.982 59 Q CA 1.557 57.466 55.803 0.178 0.000 0.850 59 Q CB 0.000 28.908 28.738 0.282 0.000 0.901 59 Q HN 0.147 nan 8.270 nan 0.000 0.422 60 Q N 0.267 120.096 119.800 0.049 0.000 2.046 60 Q HA -0.131 4.208 4.340 -0.000 0.000 0.200 60 Q C 1.871 177.838 176.000 -0.053 0.000 0.975 60 Q CA 0.984 56.785 55.803 -0.004 0.000 0.836 60 Q CB -0.262 28.472 28.738 -0.006 0.000 0.896 60 Q HN 0.279 nan 8.270 nan 0.000 0.428 61 L N -0.426 120.739 121.223 -0.098 0.000 2.079 61 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 61 L C 1.911 178.666 176.870 -0.192 0.000 1.081 61 L CA 1.694 56.435 54.840 -0.164 0.000 0.752 61 L CB -0.264 41.651 42.059 -0.241 0.000 0.896 61 L HN 0.308 nan 8.230 nan 0.000 0.433 62 M N -1.437 118.056 119.600 -0.178 0.000 2.067 62 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 62 M C 2.289 178.587 176.300 -0.004 0.000 1.069 62 M CA 1.901 57.147 55.300 -0.089 0.000 1.117 62 M CB -0.434 32.233 32.600 0.112 0.000 1.334 62 M HN 0.323 nan 8.290 nan 0.000 0.407 63 Q N -0.072 119.683 119.800 -0.075 0.000 2.170 63 Q HA -0.120 4.219 4.340 -0.000 0.000 0.203 63 Q C 2.126 178.071 176.000 -0.092 0.000 0.976 63 Q CA 1.437 57.136 55.803 -0.173 0.000 0.858 63 Q CB -0.310 28.279 28.738 -0.249 0.000 0.907 63 Q HN 0.577 nan 8.270 nan 0.000 0.433 64 A N 0.301 123.081 122.820 -0.067 0.000 2.070 64 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 64 A C 1.808 179.378 177.584 -0.022 0.000 1.159 64 A CA 1.354 53.364 52.037 -0.045 0.000 0.656 64 A CB 0.062 19.037 19.000 -0.042 0.000 0.800 64 A HN 0.177 nan 8.150 nan 0.000 0.453 65 S N -0.702 114.993 115.700 -0.009 0.000 2.663 65 S HA 0.227 4.697 4.470 -0.000 0.000 0.243 65 S C -0.089 174.543 174.600 0.053 0.000 1.009 65 S CA -0.240 57.976 58.200 0.027 0.000 0.988 65 S CB 0.122 63.346 63.200 0.040 0.000 0.896 65 S HN 0.593 nan 8.310 nan 0.000 0.502 66 Q N 0.516 120.329 119.800 0.022 0.000 2.434 66 Q HA -0.255 4.085 4.340 -0.000 0.000 0.299 66 Q C -0.436 175.617 176.000 0.088 0.000 1.286 66 Q CA 0.361 56.172 55.803 0.014 0.000 0.872 66 Q CB -1.821 26.917 28.738 0.000 0.000 1.193 66 Q HN 0.797 nan 8.270 nan 0.000 0.466 67 Y N -0.517 119.783 120.300 0.000 0.000 2.881 67 Y HA -0.031 4.519 4.550 -0.000 0.000 0.335 67 Y C 1.433 177.390 175.900 0.095 0.000 1.263 67 Y CA 0.498 58.633 58.100 0.058 0.000 1.572 67 Y CB 0.475 38.982 38.460 0.078 0.000 1.237 67 Y HN 0.365 nan 8.280 nan 0.000 0.568 68 A N 4.405 127.007 122.820 -0.363 0.000 2.015 68 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 68 A C 1.945 179.250 177.584 -0.465 0.000 1.163 68 A CA 1.351 53.197 52.037 -0.320 0.000 0.646 68 A CB -0.785 18.098 19.000 -0.196 0.000 0.806 68 A HN 1.006 nan 8.150 nan 0.000 0.448 69 G N -2.480 105.638 108.800 -1.137 0.000 3.448 69 G HA2 0.178 4.138 3.960 -0.000 0.000 0.261 69 G HA3 0.178 4.138 3.960 -0.000 0.000 0.261 69 G C 0.877 175.702 174.900 -0.125 0.000 1.173 69 G CA 0.389 45.141 45.100 -0.580 0.000 0.835 69 G HN 0.536 nan 8.290 nan 0.000 0.534 70 Y N 1.665 121.899 120.300 -0.111 0.000 2.128 70 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 70 Y C 2.680 178.632 175.900 0.086 0.000 1.154 70 Y CA 2.019 60.194 58.100 0.126 0.000 1.149 70 Y CB -0.028 38.491 38.460 0.099 0.000 0.976 70 Y HN 0.249 nan 8.280 nan 0.000 0.505 71 A N 0.293 123.142 122.820 0.048 0.000 1.877 71 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 71 A C 2.083 179.618 177.584 -0.081 0.000 1.186 71 A CA 1.815 53.824 52.037 -0.046 0.000 0.620 71 A CB -0.671 18.370 19.000 0.068 0.000 0.822 71 A HN 0.509 nan 8.150 nan 0.000 0.443 72 E N -0.803 119.381 120.200 -0.026 0.000 2.153 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 72 E C 1.757 178.349 176.600 -0.014 0.000 0.988 72 E CA 1.431 57.822 56.400 -0.014 0.000 0.811 72 E CB -0.492 29.205 29.700 -0.005 0.000 0.746 72 E HN 0.906 nan 8.360 nan 0.000 0.466 73 H N 0.374 119.365 119.070 -0.131 0.000 2.363 73 H HA 0.003 4.559 4.556 0.000 0.000 0.301 73 H C 2.270 177.337 175.328 -0.436 0.000 1.074 73 H CA 1.534 57.456 56.048 -0.211 0.000 1.354 73 H CB 0.323 30.030 29.762 -0.091 0.000 1.397 73 H HN -0.043 nan 8.280 nan 0.000 0.516 74 K N 0.694 120.913 120.400 -0.303 0.000 2.057 74 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 74 K C 2.227 178.763 176.600 -0.107 0.000 1.049 74 K CA 1.748 57.848 56.287 -0.311 0.000 0.931 74 K CB 0.019 32.211 32.500 -0.512 0.000 0.714 74 K HN 0.035 nan 8.250 nan 0.000 0.440 75 K N 0.774 121.131 120.400 -0.070 0.000 2.097 75 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 75 K C 1.690 178.331 176.600 0.068 0.000 1.049 75 K CA 1.590 57.882 56.287 0.009 0.000 0.933 75 K CB -0.409 32.093 32.500 0.004 0.000 0.717 75 K HN 0.238 nan 8.250 nan 0.000 0.442 76 A N 0.015 122.876 122.820 0.069 0.000 1.873 76 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 76 A C 1.998 179.745 177.584 0.272 0.000 1.186 76 A CA 1.728 53.887 52.037 0.203 0.000 0.616 76 A CB -0.964 18.137 19.000 0.169 0.000 0.823 76 A HN 0.602 nan 8.150 nan 0.000 0.442 77 H N -0.629 118.413 119.070 -0.046 0.000 2.319 77 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 77 H C 1.643 176.991 175.328 0.034 0.000 1.092 77 H CA 0.981 56.775 56.048 -0.423 0.000 1.302 77 H CB 0.028 29.402 29.762 -0.648 0.000 1.373 77 H HN 0.409 nan 8.280 nan 0.000 0.497 78 D N 0.363 120.889 120.400 0.209 0.000 2.117 78 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 78 D C 1.708 178.119 176.300 0.184 0.000 0.987 78 D CA 1.057 55.167 54.000 0.183 0.000 0.829 78 D CB -0.359 40.508 40.800 0.112 0.000 0.961 78 D HN 0.364 nan 8.370 nan 0.000 0.460 79 D N -0.559 119.953 120.400 0.187 0.000 2.144 79 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 79 D C 1.741 178.155 176.300 0.190 0.000 0.978 79 D CA 0.335 54.451 54.000 0.193 0.000 0.833 79 D CB -0.355 40.571 40.800 0.210 0.000 0.961 79 D HN 0.171 nan 8.370 nan 0.000 0.470 80 F N 1.196 121.112 119.950 -0.056 0.000 2.206 80 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 80 F C 2.034 177.781 175.800 -0.088 0.000 1.090 80 F CA 0.722 58.528 58.000 -0.323 0.000 1.323 80 F CB -0.040 38.337 39.000 -1.038 0.000 1.028 80 F HN -0.152 nan 8.300 nan 0.000 0.492 81 I N 0.062 120.664 120.570 0.052 0.000 2.163 81 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 81 I C 2.455 178.532 176.117 -0.068 0.000 1.085 81 I CA 1.994 63.271 61.300 -0.037 0.000 1.347 81 I CB -1.608 36.462 38.000 0.118 0.000 1.044 81 I HN 0.256 nan 8.210 nan 0.000 0.408 82 H N 1.901 120.932 119.070 -0.064 0.000 2.352 82 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 82 H C 2.128 177.393 175.328 -0.106 0.000 1.097 82 H CA 1.826 57.839 56.048 -0.060 0.000 1.311 82 H CB 0.154 29.905 29.762 -0.019 0.000 1.377 82 H HN -0.013 nan 8.280 nan 0.000 0.504 83 K N 0.392 120.663 120.400 -0.215 0.000 2.063 83 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 83 K C 2.452 178.904 176.600 -0.247 0.000 1.048 83 K CA 1.249 57.372 56.287 -0.274 0.000 0.928 83 K CB -0.580 31.779 32.500 -0.235 0.000 0.713 83 K HN 0.406 nan 8.250 nan 0.000 0.442 84 L N 0.946 121.951 121.223 -0.364 0.000 2.217 84 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 84 L C 1.485 178.251 176.870 -0.173 0.000 1.107 84 L CA 0.886 55.551 54.840 -0.290 0.000 0.783 84 L CB -0.340 41.434 42.059 -0.475 0.000 0.919 84 L HN 0.055 nan 8.230 nan 0.000 0.442 85 D N -0.639 119.648 120.400 -0.189 0.000 2.317 85 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 85 D C 1.495 177.711 176.300 -0.140 0.000 0.966 85 D CA 1.246 55.164 54.000 -0.138 0.000 0.876 85 D CB 0.138 40.877 40.800 -0.101 0.000 0.927 85 D HN 0.336 nan 8.370 nan 0.000 0.519 86 T N -2.932 111.500 114.554 -0.203 0.000 3.374 86 T HA 0.030 4.380 4.350 -0.000 0.000 0.267 86 T C 0.216 174.870 174.700 -0.076 0.000 0.996 86 T CA -0.806 61.188 62.100 -0.178 0.000 0.977 86 T CB -0.680 67.991 68.868 -0.329 0.000 1.149 86 T HN 0.138 nan 8.240 nan 0.000 0.517 87 W N 3.899 125.076 121.300 -0.205 0.000 2.435 87 W HA 0.010 4.671 4.660 0.001 0.000 0.337 87 W C -0.256 176.183 176.519 -0.133 0.000 1.300 87 W CA 0.349 57.590 57.345 -0.174 0.000 1.298 87 W CB 0.640 30.015 29.460 -0.142 0.000 1.217 87 W HN 0.580 nan 8.180 nan 0.000 0.565 88 D N 2.947 122.913 120.400 -0.724 0.000 2.398 88 D HA 0.127 4.767 4.640 -0.000 0.000 0.210 88 D C 1.488 177.219 176.300 -0.949 0.000 1.094 88 D CA 0.420 54.024 54.000 -0.660 0.000 0.839 88 D CB 0.050 40.583 40.800 -0.445 0.000 0.963 88 D HN 0.676 nan 8.370 nan 0.000 0.506 89 G N 0.798 108.517 108.800 -1.802 0.000 2.179 89 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.260 89 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.260 89 G C -0.021 174.415 174.900 -0.773 0.000 0.977 89 G CA 0.152 44.567 45.100 -1.142 0.000 0.641 89 G HN 0.491 nan 8.290 nan 0.000 0.533 90 D N 1.094 120.978 120.400 -0.860 0.000 2.455 90 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 90 D C 1.724 178.024 176.300 0.001 0.000 1.224 90 D CA 0.213 54.026 54.000 -0.312 0.000 0.999 90 D CB 0.603 41.269 40.800 -0.222 0.000 1.072 90 D HN 0.086 nan 8.370 nan 0.000 0.514 91 V N 2.947 122.948 119.914 0.144 0.000 2.427 91 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 91 V C 2.437 178.625 176.094 0.158 0.000 1.051 91 V CA 1.740 64.208 62.300 0.281 0.000 1.048 91 V CB -0.557 31.378 31.823 0.187 0.000 0.666 91 V HN 0.518 nan 8.190 nan 0.000 0.456 92 T N -0.693 113.924 114.554 0.105 0.000 2.684 92 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 92 T C 1.709 176.480 174.700 0.119 0.000 1.036 92 T CA 2.302 64.447 62.100 0.074 0.000 1.148 92 T CB -0.416 68.493 68.868 0.067 0.000 0.863 92 T HN 0.617 nan 8.240 nan 0.000 0.436 93 Y N 2.118 122.474 120.300 0.093 0.000 2.081 93 Y HA -0.173 4.377 4.550 -0.001 0.000 0.280 93 Y C 2.552 178.604 175.900 0.255 0.000 1.163 93 Y CA 1.391 59.586 58.100 0.159 0.000 1.135 93 Y CB -0.769 37.774 38.460 0.139 0.000 0.970 93 Y HN 0.179 nan 8.280 nan 0.000 0.498 94 A N 0.456 123.488 122.820 0.353 0.000 1.908 94 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 94 A C 2.210 179.842 177.584 0.080 0.000 1.181 94 A CA 2.145 54.393 52.037 0.351 0.000 0.627 94 A CB -0.665 18.621 19.000 0.476 0.000 0.818 94 A HN 0.579 nan 8.150 nan 0.000 0.445 95 K N -0.534 119.815 120.400 -0.085 0.000 2.026 95 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 95 K C 1.883 178.466 176.600 -0.029 0.000 1.048 95 K CA 1.779 57.870 56.287 -0.327 0.000 0.929 95 K CB -0.299 31.904 32.500 -0.494 0.000 0.713 95 K HN 0.520 nan 8.250 nan 0.000 0.439 96 N N -0.053 118.637 118.700 -0.016 0.000 2.106 96 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 96 N C 1.299 176.775 175.510 -0.057 0.000 1.029 96 N CA 1.118 54.169 53.050 0.002 0.000 0.848 96 N CB -0.233 38.246 38.487 -0.013 0.000 1.007 96 N HN 0.293 nan 8.380 nan 0.000 0.423 97 W N 0.961 122.058 121.300 -0.338 0.000 2.338 97 W HA -0.103 4.557 4.660 -0.001 0.000 0.304 97 W C 1.933 178.266 176.519 -0.310 0.000 1.212 97 W CA 0.860 57.972 57.345 -0.389 0.000 1.264 97 W CB -0.326 28.777 29.460 -0.595 0.000 1.142 97 W HN 0.094 nan 8.180 nan 0.000 0.512 98 L N -0.002 121.191 121.223 -0.050 0.000 2.027 98 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 98 L C 2.310 179.007 176.870 -0.288 0.000 1.074 98 L CA 1.927 56.650 54.840 -0.196 0.000 0.745 98 L CB -1.305 40.623 42.059 -0.218 0.000 0.898 98 L HN -0.067 nan 8.230 nan 0.000 0.433 99 V N 0.354 120.182 119.914 -0.144 0.000 2.255 99 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 99 V C 2.281 178.268 176.094 -0.178 0.000 1.051 99 V CA 2.358 64.668 62.300 0.017 0.000 1.018 99 V CB -0.930 31.013 31.823 0.200 0.000 0.641 99 V HN 0.536 nan 8.190 nan 0.000 0.445 100 N N -0.968 117.617 118.700 -0.192 0.000 2.188 100 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 100 N C 1.801 177.054 175.510 -0.427 0.000 1.018 100 N CA 1.326 54.257 53.050 -0.198 0.000 0.858 100 N CB -0.351 38.081 38.487 -0.092 0.000 0.989 100 N HN 0.674 nan 8.380 nan 0.000 0.426 101 H N 0.527 119.162 119.070 -0.725 0.000 2.319 101 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 101 H C 1.762 176.785 175.328 -0.508 0.000 1.092 101 H CA 1.704 57.264 56.048 -0.812 0.000 1.302 101 H CB -0.190 28.784 29.762 -1.314 0.000 1.373 101 H HN 0.171 nan 8.280 nan 0.000 0.497 102 I N 0.163 120.452 120.570 -0.469 0.000 2.142 102 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 102 I C 2.140 177.757 176.117 -0.833 0.000 1.078 102 I CA 1.556 62.584 61.300 -0.453 0.000 1.343 102 I CB -0.238 37.619 38.000 -0.239 0.000 1.046 102 I HN 0.218 nan 8.210 nan 0.000 0.405 103 K N -0.115 119.686 120.400 -0.999 0.000 2.486 103 K HA -0.046 4.274 4.320 -0.000 0.000 0.194 103 K C 1.789 177.931 176.600 -0.763 0.000 1.033 103 K CA 1.463 56.881 56.287 -1.449 0.000 1.004 103 K CB 0.055 31.573 32.500 -1.637 0.000 0.798 103 K HN 0.551 nan 8.250 nan 0.000 0.495 104 T N -2.157 112.110 114.554 -0.479 0.000 3.182 104 T HA 0.101 4.451 4.350 -0.000 0.000 0.244 104 T C 1.710 176.250 174.700 -0.267 0.000 0.981 104 T CA -0.217 61.749 62.100 -0.223 0.000 1.182 104 T CB 0.073 68.882 68.868 -0.099 0.000 1.043 104 T HN -0.164 nan 8.240 nan 0.000 0.424 105 I N 2.197 122.490 120.570 -0.462 0.000 2.429 105 I HA 0.149 4.319 4.170 -0.000 0.000 0.247 105 I C 1.924 177.736 176.117 -0.508 0.000 1.099 105 I CA 0.988 61.964 61.300 -0.541 0.000 1.422 105 I CB -1.176 36.316 38.000 -0.847 0.000 1.112 105 I HN 0.205 nan 8.210 nan 0.000 0.430 106 D N 0.975 121.038 120.400 -0.562 0.000 2.123 106 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 106 D C 2.315 178.287 176.300 -0.546 0.000 0.976 106 D CA 1.089 54.807 54.000 -0.471 0.000 0.831 106 D CB -0.367 40.388 40.800 -0.076 0.000 0.974 106 D HN 0.249 nan 8.370 nan 0.000 0.469 107 F N 1.125 120.821 119.950 -0.423 0.000 2.236 107 F HA -0.183 4.344 4.527 0.000 0.000 0.302 107 F C 2.210 177.891 175.800 -0.199 0.000 1.073 107 F CA 0.556 58.398 58.000 -0.264 0.000 1.336 107 F CB 0.010 38.912 39.000 -0.164 0.000 1.040 107 F HN -0.058 nan 8.300 nan 0.000 0.507 108 K N -0.070 120.330 120.400 0.001 0.000 2.209 108 K HA -0.206 4.113 4.320 -0.000 0.000 0.204 108 K C 1.462 178.167 176.600 0.176 0.000 1.048 108 K CA 1.551 57.894 56.287 0.094 0.000 0.940 108 K CB -0.340 32.243 32.500 0.139 0.000 0.729 108 K HN 0.474 nan 8.250 nan 0.000 0.451 109 Y N 0.109 120.476 120.300 0.112 0.000 2.490 109 Y HA 0.215 4.765 4.550 0.000 0.000 0.281 109 Y C -0.021 175.887 175.900 0.014 0.000 1.174 109 Y CA -0.736 57.280 58.100 -0.140 0.000 1.295 109 Y CB -0.744 37.358 38.460 -0.596 0.000 1.062 109 Y HN -0.257 nan 8.280 nan 0.000 0.522 110 R N 1.425 122.112 120.500 0.311 0.000 2.502 110 R HA 0.210 4.550 4.340 -0.000 0.000 0.292 110 R C 1.273 177.752 176.300 0.297 0.000 0.998 110 R CA 1.104 57.449 56.100 0.408 0.000 1.056 110 R CB -0.226 30.194 30.300 0.200 0.000 0.939 110 R HN 0.765 nan 8.270 nan 0.000 0.411 111 G N 2.732 111.732 108.800 0.334 0.000 2.179 111 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.260 111 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.260 111 G C 0.665 175.679 174.900 0.191 0.000 0.977 111 G CA 0.497 45.714 45.100 0.194 0.000 0.641 111 G HN 0.615 nan 8.290 nan 0.000 0.533 112 K N -0.283 120.246 120.400 0.214 0.000 2.373 112 K HA 0.487 4.807 4.320 -0.000 0.000 0.200 112 K C 1.113 177.784 176.600 0.119 0.000 1.054 112 K CA 0.683 57.083 56.287 0.188 0.000 1.065 112 K CB 0.712 33.386 32.500 0.289 0.000 0.886 112 K HN 0.732 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.608 120.570 0.063 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 113 I CB 0.000 37.770 38.000 -0.384 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494