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 3kcn_1_A DATA FIRST_RESID 5 DATA SEQUENCE LNERILLVDD DYSLLNTLKR NLSFDFEVTT CESGPEALAC IKKSDPFSVI DATA SEQUENCE XVDXRXPGXE GTEVIQKARL ISPNSVYLXL TGNQDLTTAX EAVNEGQVFR DATA SEQUENCE FLNKPCQXSD IKAAINAGIK QYDLVTSKEE LLKKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.905 176.870 0.058 0.000 1.165 5 L CA 0.000 54.874 54.840 0.057 0.000 0.813 5 L CB 0.000 42.090 42.059 0.051 0.000 0.961 6 N N 3.593 122.341 118.700 0.081 0.000 2.405 6 N HA 0.197 4.940 4.740 0.005 0.000 0.260 6 N C -0.093 175.408 175.510 -0.016 0.000 1.152 6 N CA 0.281 53.340 53.050 0.015 0.000 0.948 6 N CB 0.776 39.254 38.487 -0.016 0.000 1.111 6 N HN 0.698 nan 8.380 nan 0.000 0.485 7 E N 2.427 122.638 120.200 0.017 0.000 2.585 7 E HA 0.142 4.495 4.350 0.005 0.000 0.206 7 E C -0.289 176.350 176.600 0.066 0.000 1.007 7 E CA -0.229 56.221 56.400 0.082 0.000 1.028 7 E CB 0.688 30.513 29.700 0.209 0.000 1.087 7 E HN 0.344 nan 8.360 nan 0.000 0.455 8 R N 2.047 122.545 120.500 -0.004 0.000 2.234 8 R HA 0.383 4.726 4.340 0.005 0.000 0.324 8 R C 0.149 176.531 176.300 0.137 0.000 1.054 8 R CA -0.049 56.095 56.100 0.073 0.000 0.912 8 R CB 0.676 30.963 30.300 -0.022 0.000 1.030 8 R HN 0.212 nan 8.270 nan 0.000 0.455 9 I N 0.323 120.975 120.570 0.137 0.000 2.730 9 I HA 0.529 4.701 4.170 0.005 0.000 0.298 9 I C -1.511 174.489 176.117 -0.195 0.000 1.089 9 I CA -1.405 59.869 61.300 -0.043 0.000 1.041 9 I CB 2.073 39.957 38.000 -0.194 0.000 1.235 9 I HN 0.349 nan 8.210 nan 0.000 0.423 10 L N 6.191 127.136 121.223 -0.463 0.000 2.356 10 L HA 0.630 4.973 4.340 0.005 0.000 0.277 10 L C -1.510 175.156 176.870 -0.341 0.000 0.996 10 L CA -0.418 54.036 54.840 -0.642 0.000 0.822 10 L CB 1.673 42.963 42.059 -1.282 0.000 1.256 10 L HN 0.637 nan 8.230 nan 0.000 0.413 11 L N 5.970 127.049 121.223 -0.239 0.000 2.313 11 L HA 0.686 5.028 4.340 0.005 0.000 0.283 11 L C -0.995 175.787 176.870 -0.147 0.000 1.013 11 L CA -0.951 53.797 54.840 -0.154 0.000 0.816 11 L CB 1.924 43.921 42.059 -0.104 0.000 1.236 11 L HN 0.333 nan 8.230 nan 0.000 0.419 12 V N 2.074 121.918 119.914 -0.117 0.000 2.443 12 V HA 0.570 4.693 4.120 0.005 0.000 0.293 12 V C -0.751 175.286 176.094 -0.095 0.000 1.021 12 V CA -0.458 61.777 62.300 -0.108 0.000 0.848 12 V CB 1.851 33.626 31.823 -0.080 0.000 0.998 12 V HN 0.753 nan 8.190 nan 0.000 0.424 13 D N 2.486 122.809 120.400 -0.128 0.000 2.706 13 D HA 0.132 4.774 4.640 0.005 0.000 0.225 13 D C 0.134 176.329 176.300 -0.175 0.000 1.241 13 D CA -0.341 53.587 54.000 -0.120 0.000 0.784 13 D CB 2.942 43.680 40.800 -0.104 0.000 1.521 13 D HN 0.535 nan 8.370 nan 0.000 0.461 14 D N 0.812 121.138 120.400 -0.125 0.000 2.219 14 D HA -0.132 4.511 4.640 0.005 0.000 0.205 14 D C 0.019 176.235 176.300 -0.141 0.000 0.970 14 D CA 0.772 54.703 54.000 -0.115 0.000 0.851 14 D CB 0.299 41.067 40.800 -0.052 0.000 0.943 14 D HN 0.241 nan 8.370 nan 0.000 0.488 15 D N -0.809 119.512 120.400 -0.131 0.000 2.359 15 D HA -0.001 4.641 4.640 0.005 0.000 0.230 15 D C 0.290 176.527 176.300 -0.105 0.000 1.118 15 D CA -0.394 53.566 54.000 -0.066 0.000 0.844 15 D CB 0.193 40.977 40.800 -0.028 0.000 1.059 15 D HN 0.102 nan 8.370 nan 0.000 0.493 16 Y N 2.015 122.316 120.300 0.002 0.000 2.224 16 Y HA -0.182 4.370 4.550 0.004 0.000 0.289 16 Y C 2.647 178.550 175.900 0.005 0.000 1.146 16 Y CA 1.014 59.116 58.100 0.003 0.000 1.182 16 Y CB -0.110 38.352 38.460 0.004 0.000 0.983 16 Y HN 0.375 nan 8.280 nan 0.000 0.524 17 S N 0.090 115.871 115.700 0.136 0.000 2.359 17 S HA -0.205 4.268 4.470 0.005 0.000 0.223 17 S C 2.073 176.702 174.600 0.049 0.000 1.039 17 S CA 1.316 59.564 58.200 0.080 0.000 1.042 17 S CB -0.629 62.605 63.200 0.057 0.000 0.915 17 S HN 0.379 nan 8.310 nan 0.000 0.439 18 L N 1.355 122.593 121.223 0.025 0.000 2.056 18 L HA -0.045 4.298 4.340 0.005 0.000 0.207 18 L C 2.086 178.957 176.870 0.001 0.000 1.078 18 L CA 1.567 56.412 54.840 0.008 0.000 0.749 18 L CB -0.847 41.207 42.059 -0.008 0.000 0.901 18 L HN 0.374 nan 8.230 nan 0.000 0.433 19 L N -0.005 121.205 121.223 -0.021 0.000 2.013 19 L HA -0.317 4.026 4.340 0.005 0.000 0.212 19 L C 2.213 179.100 176.870 0.028 0.000 1.073 19 L CA 2.194 57.019 54.840 -0.025 0.000 0.753 19 L CB -0.709 41.292 42.059 -0.095 0.000 0.890 19 L HN 0.471 nan 8.230 nan 0.000 0.432 20 N N -1.281 117.457 118.700 0.063 0.000 2.188 20 N HA -0.148 4.595 4.740 0.005 0.000 0.184 20 N C 1.628 177.169 175.510 0.050 0.000 1.018 20 N CA 1.564 54.655 53.050 0.070 0.000 0.858 20 N CB -0.115 38.422 38.487 0.083 0.000 0.989 20 N HN 0.276 nan 8.380 nan 0.000 0.426 21 T N 1.556 116.135 114.554 0.041 0.000 2.708 21 T HA -0.030 4.322 4.350 0.005 0.000 0.266 21 T C 1.978 176.700 174.700 0.036 0.000 1.037 21 T CA 0.769 62.890 62.100 0.034 0.000 1.146 21 T CB -0.220 68.665 68.868 0.027 0.000 0.865 21 T HN 0.145 nan 8.240 nan 0.000 0.435 22 L N 0.658 121.902 121.223 0.034 0.000 2.056 22 L HA -0.026 4.316 4.340 0.005 0.000 0.207 22 L C 2.696 179.601 176.870 0.059 0.000 1.078 22 L CA 1.298 56.163 54.840 0.041 0.000 0.749 22 L CB -0.507 41.566 42.059 0.025 0.000 0.901 22 L HN 0.225 nan 8.230 nan 0.000 0.433 23 K N 0.311 120.743 120.400 0.053 0.000 2.148 23 K HA -0.141 4.182 4.320 0.005 0.000 0.204 23 K C 2.313 178.959 176.600 0.077 0.000 1.050 23 K CA 0.924 57.251 56.287 0.067 0.000 0.942 23 K CB 0.097 32.631 32.500 0.057 0.000 0.724 23 K HN 0.164 nan 8.250 nan 0.000 0.446 24 R N 0.420 120.960 120.500 0.066 0.000 2.075 24 R HA -0.073 4.270 4.340 0.005 0.000 0.232 24 R C 2.185 178.529 176.300 0.074 0.000 1.126 24 R CA 1.307 57.446 56.100 0.065 0.000 0.963 24 R CB -0.341 29.987 30.300 0.047 0.000 0.858 24 R HN 0.351 nan 8.270 nan 0.000 0.435 25 N N 0.739 119.480 118.700 0.068 0.000 2.171 25 N HA -0.080 4.663 4.740 0.005 0.000 0.184 25 N C 1.818 177.398 175.510 0.117 0.000 1.021 25 N CA 0.955 54.047 53.050 0.069 0.000 0.854 25 N CB 0.111 38.631 38.487 0.055 0.000 0.994 25 N HN 0.169 nan 8.380 nan 0.000 0.426 26 L N 0.186 121.496 121.223 0.145 0.000 2.313 26 L HA 0.029 4.371 4.340 0.005 0.000 0.214 26 L C 2.018 179.008 176.870 0.200 0.000 1.119 26 L CA 0.363 55.342 54.840 0.232 0.000 0.809 26 L CB -0.090 42.132 42.059 0.270 0.000 0.933 26 L HN 0.023 nan 8.230 nan 0.000 0.449 27 S N -0.505 115.283 115.700 0.147 0.000 2.489 27 S HA -0.065 4.408 4.470 0.005 0.000 0.228 27 S C 1.664 176.304 174.600 0.066 0.000 0.995 27 S CA 0.431 58.694 58.200 0.106 0.000 0.934 27 S CB -0.162 63.094 63.200 0.094 0.000 0.771 27 S HN 0.309 nan 8.310 nan 0.000 0.522 28 F N 2.631 122.549 119.950 -0.052 0.000 2.134 28 F HA -0.124 4.406 4.527 0.005 0.000 0.299 28 F C 1.673 177.358 175.800 -0.192 0.000 1.097 28 F CA 1.414 59.358 58.000 -0.094 0.000 1.264 28 F CB 0.099 39.051 39.000 -0.080 0.000 1.001 28 F HN 0.175 nan 8.300 nan 0.000 0.479 29 D N -1.911 118.320 120.400 -0.282 0.000 2.423 29 D HA 0.094 4.736 4.640 0.005 0.000 0.208 29 D C -0.260 175.514 176.300 -0.876 0.000 1.068 29 D CA 0.499 54.071 54.000 -0.713 0.000 0.860 29 D CB 0.520 40.666 40.800 -1.091 0.000 0.992 29 D HN 0.109 nan 8.370 nan 0.000 0.504 30 F N 0.713 120.662 119.950 -0.002 0.000 2.650 30 F HA 0.325 4.855 4.527 0.005 0.000 0.320 30 F C 0.173 175.971 175.800 -0.003 0.000 1.091 30 F CA -1.215 56.781 58.000 -0.006 0.000 0.962 30 F CB 1.007 40.009 39.000 0.004 0.000 1.363 30 F HN -0.418 nan 8.300 nan 0.000 0.482 31 E N 1.410 121.734 120.200 0.207 0.000 2.044 31 E HA 0.450 4.803 4.350 0.005 0.000 0.282 31 E C -1.219 175.467 176.600 0.143 0.000 1.031 31 E CA -0.413 56.065 56.400 0.130 0.000 0.824 31 E CB 1.360 31.114 29.700 0.090 0.000 1.076 31 E HN 0.230 nan 8.360 nan 0.000 0.395 32 V N 3.583 123.570 119.914 0.122 0.000 2.398 32 V HA 0.264 4.387 4.120 0.005 0.000 0.286 32 V C 0.239 176.375 176.094 0.070 0.000 1.026 32 V CA -0.573 61.781 62.300 0.090 0.000 0.868 32 V CB 1.653 33.529 31.823 0.088 0.000 0.982 32 V HN 0.617 nan 8.190 nan 0.000 0.443 33 T N 3.381 117.956 114.554 0.036 0.000 2.888 33 T HA 0.676 5.029 4.350 0.005 0.000 0.284 33 T C 0.095 174.757 174.700 -0.062 0.000 1.017 33 T CA -0.490 61.622 62.100 0.019 0.000 1.022 33 T CB 1.745 70.651 68.868 0.063 0.000 1.013 33 T HN 0.896 nan 8.240 nan 0.000 0.465 34 T N -1.133 113.402 114.554 -0.031 0.000 2.887 34 T HA 0.746 5.099 4.350 0.005 0.000 0.288 34 T C -0.726 173.939 174.700 -0.057 0.000 1.021 34 T CA -0.693 61.371 62.100 -0.059 0.000 1.000 34 T CB 0.885 69.735 68.868 -0.029 0.000 1.034 34 T HN 0.673 nan 8.240 nan 0.000 0.467 35 C N 1.883 121.121 119.300 -0.104 0.000 2.880 35 C HA 0.519 4.982 4.460 0.005 0.000 0.320 35 C C 1.259 176.161 174.990 -0.147 0.000 1.176 35 C CA -0.739 58.228 59.018 -0.086 0.000 1.390 35 C CB 1.782 29.477 27.740 -0.076 0.000 1.846 35 C HN 1.171 nan 8.230 nan 0.000 0.478 36 E N 0.964 121.085 120.200 -0.131 0.000 2.479 36 E HA 0.192 4.545 4.350 0.005 0.000 0.193 36 E C 0.419 176.956 176.600 -0.105 0.000 1.049 36 E CA 0.470 56.746 56.400 -0.206 0.000 0.870 36 E CB 0.325 29.927 29.700 -0.162 0.000 0.944 36 E HN 0.699 nan 8.360 nan 0.000 0.492 37 S N -2.129 113.533 115.700 -0.063 0.000 2.655 37 S HA 0.467 4.940 4.470 0.005 0.000 0.266 37 S C 0.910 175.494 174.600 -0.027 0.000 1.149 37 S CA -0.604 57.574 58.200 -0.037 0.000 0.818 37 S CB 0.611 63.803 63.200 -0.013 0.000 1.130 37 S HN 0.013 nan 8.310 nan 0.000 0.476 38 G N 0.769 109.559 108.800 -0.017 0.000 2.434 38 G HA2 0.094 4.057 3.960 0.005 0.000 0.214 38 G HA3 0.094 4.057 3.960 0.005 0.000 0.214 38 G C -1.086 173.813 174.900 -0.001 0.000 1.202 38 G CA 0.937 46.031 45.100 -0.010 0.000 0.788 38 G HN 0.608 nan 8.290 nan 0.000 0.539 39 P HA -0.125 nan 4.420 nan 0.000 0.217 39 P C 1.553 178.862 177.300 0.015 0.000 1.151 39 P CA 1.633 64.739 63.100 0.010 0.000 0.849 39 P CB 0.036 31.742 31.700 0.010 0.000 0.787 40 E N -0.635 119.572 120.200 0.012 0.000 2.047 40 E HA -0.155 4.198 4.350 0.005 0.000 0.191 40 E C 2.027 178.635 176.600 0.014 0.000 0.987 40 E CA 1.066 57.476 56.400 0.017 0.000 0.799 40 E CB -0.574 29.135 29.700 0.016 0.000 0.752 40 E HN 0.032 nan 8.360 nan 0.000 0.449 41 A N 1.325 124.142 122.820 -0.004 0.000 1.873 41 A HA -0.223 4.100 4.320 0.005 0.000 0.218 41 A C 2.237 179.838 177.584 0.029 0.000 1.193 41 A CA 1.669 53.700 52.037 -0.010 0.000 0.629 41 A CB -0.966 18.018 19.000 -0.027 0.000 0.826 41 A HN 0.340 nan 8.150 nan 0.000 0.447 42 L N -0.909 120.333 121.223 0.032 0.000 2.079 42 L HA -0.240 4.103 4.340 0.005 0.000 0.210 42 L C 3.074 179.977 176.870 0.056 0.000 1.081 42 L CA 1.162 56.031 54.840 0.047 0.000 0.752 42 L CB -0.626 41.452 42.059 0.032 0.000 0.896 42 L HN 0.463 nan 8.230 nan 0.000 0.433 43 A N -1.046 121.803 122.820 0.047 0.000 1.933 43 A HA -0.262 4.061 4.320 0.005 0.000 0.218 43 A C 2.471 180.098 177.584 0.071 0.000 1.175 43 A CA 1.782 53.849 52.037 0.050 0.000 0.628 43 A CB -1.133 17.891 19.000 0.041 0.000 0.814 43 A HN 0.604 nan 8.150 nan 0.000 0.444 44 C N -0.857 118.494 119.300 0.085 0.000 2.475 44 C HA 0.095 4.558 4.460 0.005 0.000 0.279 44 C C 2.509 177.629 174.990 0.216 0.000 1.322 44 C CA 0.842 59.940 59.018 0.132 0.000 1.734 44 C CB -1.331 26.478 27.740 0.115 0.000 2.005 44 C HN 0.570 nan 8.230 nan 0.000 0.495 45 I N 1.207 121.909 120.570 0.220 0.000 2.252 45 I HA -0.132 4.041 4.170 0.005 0.000 0.245 45 I C 2.548 178.753 176.117 0.147 0.000 1.102 45 I CA 1.760 63.225 61.300 0.275 0.000 1.385 45 I CB -0.420 37.717 38.000 0.229 0.000 1.064 45 I HN 0.279 nan 8.210 nan 0.000 0.414 46 K N 1.979 122.442 120.400 0.105 0.000 2.063 46 K HA -0.222 4.101 4.320 0.005 0.000 0.208 46 K C 2.019 178.647 176.600 0.047 0.000 1.048 46 K CA 1.726 58.053 56.287 0.067 0.000 0.928 46 K CB -0.151 32.382 32.500 0.055 0.000 0.713 46 K HN 0.310 nan 8.250 nan 0.000 0.442 47 K N -0.610 119.821 120.400 0.051 0.000 2.361 47 K HA 0.138 4.461 4.320 0.005 0.000 0.194 47 K C -0.292 176.311 176.600 0.005 0.000 1.032 47 K CA -0.027 56.277 56.287 0.028 0.000 1.048 47 K CB 0.423 32.943 32.500 0.034 0.000 0.842 47 K HN -0.003 nan 8.250 nan 0.000 0.526 48 S N 1.346 117.043 115.700 -0.004 0.000 2.730 48 S HA 0.219 4.692 4.470 0.005 0.000 0.284 48 S C -0.587 173.900 174.600 -0.188 0.000 1.153 48 S CA -0.834 57.305 58.200 -0.101 0.000 0.995 48 S CB 1.127 64.231 63.200 -0.161 0.000 1.058 48 S HN 0.168 nan 8.310 nan 0.000 0.552 49 D N 2.206 122.446 120.400 -0.266 0.000 2.378 49 D HA 0.223 4.866 4.640 0.005 0.000 0.238 49 D C -2.333 173.692 176.300 -0.459 0.000 1.180 49 D CA -0.951 52.882 54.000 -0.278 0.000 0.895 49 D CB -0.146 40.515 40.800 -0.233 0.000 1.192 49 D HN 0.134 nan 8.370 nan 0.000 0.438 50 P HA 0.020 nan 4.420 nan 0.000 0.265 50 P C -0.482 176.550 177.300 -0.446 0.000 1.193 50 P CA 0.250 63.200 63.100 -0.249 0.000 0.765 50 P CB 0.156 31.832 31.700 -0.040 0.000 0.823 51 F N 0.641 120.472 119.950 -0.197 0.000 2.384 51 F HA 0.149 4.680 4.527 0.005 0.000 0.338 51 F C 1.942 177.402 175.800 -0.566 0.000 1.103 51 F CA 0.184 58.002 58.000 -0.302 0.000 1.157 51 F CB 0.723 39.583 39.000 -0.235 0.000 1.167 51 F HN 0.284 nan 8.300 nan 0.000 0.529 52 S N 0.278 115.645 115.700 -0.556 0.000 2.406 52 S HA 0.129 4.601 4.470 0.005 0.000 0.224 52 S C 0.309 174.576 174.600 -0.554 0.000 1.030 52 S CA 0.179 57.708 58.200 -1.119 0.000 0.958 52 S CB -0.097 62.577 63.200 -0.876 0.000 0.811 52 S HN 0.252 nan 8.310 nan 0.000 0.489 53 V N 2.143 121.843 119.914 -0.356 0.000 2.588 53 V HA 0.583 4.706 4.120 0.005 0.000 0.304 53 V C -0.475 175.438 176.094 -0.301 0.000 1.042 53 V CA -0.800 61.313 62.300 -0.312 0.000 0.877 53 V CB 1.581 33.235 31.823 -0.282 0.000 0.996 53 V HN 0.392 nan 8.190 nan 0.000 0.425 65 G N 0.268 109.055 108.800 -0.022 0.000 2.442 65 G HA2 -0.307 3.655 3.960 0.005 0.000 0.219 65 G HA3 -0.307 3.655 3.960 0.005 0.000 0.219 65 G C 1.277 176.162 174.900 -0.025 0.000 1.141 65 G CA 1.929 47.018 45.100 -0.018 0.000 0.763 65 G HN 0.489 nan 8.290 nan 0.000 0.554 66 T N 0.051 114.587 114.554 -0.031 0.000 2.746 66 T HA -0.152 4.201 4.350 0.005 0.000 0.267 66 T C 2.171 176.838 174.700 -0.054 0.000 1.039 66 T CA 2.013 64.088 62.100 -0.041 0.000 1.142 66 T CB -0.271 68.574 68.868 -0.039 0.000 0.866 66 T HN 0.569 nan 8.240 nan 0.000 0.444 67 E N -0.240 119.934 120.200 -0.043 0.000 2.110 67 E HA -0.098 4.255 4.350 0.005 0.000 0.193 67 E C 2.183 178.752 176.600 -0.052 0.000 0.988 67 E CA 1.240 57.613 56.400 -0.044 0.000 0.804 67 E CB -0.101 29.580 29.700 -0.031 0.000 0.745 67 E HN 0.456 nan 8.360 nan 0.000 0.458 68 V N 1.240 121.127 119.914 -0.046 0.000 2.343 68 V HA -0.260 3.863 4.120 0.005 0.000 0.247 68 V C 2.388 178.431 176.094 -0.085 0.000 1.051 68 V CA 1.684 63.960 62.300 -0.040 0.000 1.036 68 V CB -0.429 31.384 31.823 -0.017 0.000 0.654 68 V HN 0.340 nan 8.190 nan 0.000 0.451 69 I N -0.357 120.129 120.570 -0.140 0.000 2.226 69 I HA -0.296 3.877 4.170 0.005 0.000 0.245 69 I C 2.707 178.595 176.117 -0.383 0.000 1.100 69 I CA 1.598 62.680 61.300 -0.362 0.000 1.374 69 I CB -0.409 37.411 38.000 -0.299 0.000 1.057 69 I HN 0.343 nan 8.210 nan 0.000 0.413 70 Q N 0.739 120.416 119.800 -0.205 0.000 2.084 70 Q HA -0.223 4.120 4.340 0.005 0.000 0.202 70 Q C 2.226 178.159 176.000 -0.112 0.000 0.978 70 Q CA 1.559 57.275 55.803 -0.145 0.000 0.844 70 Q CB -0.031 28.655 28.738 -0.086 0.000 0.898 70 Q HN 0.446 nan 8.270 nan 0.000 0.426 71 K N 0.017 120.366 120.400 -0.086 0.000 2.097 71 K HA -0.062 4.261 4.320 0.005 0.000 0.205 71 K C 2.051 178.633 176.600 -0.032 0.000 1.050 71 K CA 1.047 57.306 56.287 -0.045 0.000 0.938 71 K CB -0.096 32.390 32.500 -0.024 0.000 0.718 71 K HN 0.123 nan 8.250 nan 0.000 0.442 72 A N 1.484 124.273 122.820 -0.052 0.000 1.969 72 A HA -0.132 4.191 4.320 0.005 0.000 0.218 72 A C 1.972 179.595 177.584 0.065 0.000 1.169 72 A CA 1.096 53.159 52.037 0.043 0.000 0.635 72 A CB -0.314 18.780 19.000 0.157 0.000 0.810 72 A HN 0.182 nan 8.150 nan 0.000 0.445 73 R N -0.468 119.960 120.500 -0.119 0.000 2.152 73 R HA -0.011 4.332 4.340 0.005 0.000 0.232 73 R C 1.702 178.024 176.300 0.037 0.000 1.117 73 R CA 1.144 57.232 56.100 -0.020 0.000 0.981 73 R CB -0.409 29.815 30.300 -0.127 0.000 0.870 73 R HN 0.527 nan 8.270 nan 0.000 0.451 74 L N -0.174 121.056 121.223 0.012 0.000 2.217 74 L HA -0.074 4.269 4.340 0.005 0.000 0.211 74 L C 1.936 178.833 176.870 0.046 0.000 1.107 74 L CA 0.982 55.837 54.840 0.025 0.000 0.783 74 L CB -0.112 41.953 42.059 0.010 0.000 0.919 74 L HN 0.184 nan 8.230 nan 0.000 0.442 75 I N -2.301 118.308 120.570 0.066 0.000 3.265 75 I HA -0.019 4.154 4.170 0.005 0.000 0.282 75 I C 1.041 177.220 176.117 0.104 0.000 1.207 75 I CA 0.407 61.753 61.300 0.077 0.000 1.449 75 I CB 0.520 38.567 38.000 0.079 0.000 1.121 75 I HN -0.031 nan 8.210 nan 0.000 0.442 76 S N 0.504 116.296 115.700 0.153 0.000 2.293 76 S HA 0.331 4.804 4.470 0.005 0.000 0.154 76 S C -2.009 172.727 174.600 0.225 0.000 1.602 76 S CA -1.171 57.136 58.200 0.179 0.000 1.260 76 S CB 0.455 63.778 63.200 0.205 0.000 1.270 76 S HN -0.137 nan 8.310 nan 0.000 0.416 77 P HA -0.016 nan 4.420 nan 0.000 0.216 77 P C 0.840 178.240 177.300 0.166 0.000 1.153 77 P CA 1.191 64.383 63.100 0.153 0.000 0.848 77 P CB -0.000 31.752 31.700 0.087 0.000 0.787 78 N N -0.924 117.859 118.700 0.137 0.000 2.244 78 N HA -0.041 4.702 4.740 0.005 0.000 0.183 78 N C 0.494 176.139 175.510 0.225 0.000 1.016 78 N CA 0.236 53.355 53.050 0.114 0.000 0.866 78 N CB -0.346 38.156 38.487 0.025 0.000 0.980 78 N HN 0.029 nan 8.380 nan 0.000 0.430 79 S N 0.578 116.403 115.700 0.208 0.000 2.559 79 S HA 0.034 4.506 4.470 0.005 0.000 0.282 79 S C 0.073 174.572 174.600 -0.168 0.000 1.336 79 S CA -0.170 58.003 58.200 -0.045 0.000 1.037 79 S CB 1.046 64.033 63.200 -0.355 0.000 0.853 79 S HN -0.056 nan 8.310 nan 0.000 0.523 80 V N 3.721 123.461 119.914 -0.288 0.000 2.347 80 V HA 0.299 4.422 4.120 0.005 0.000 0.280 80 V C -1.012 174.909 176.094 -0.288 0.000 1.021 80 V CA -0.513 61.657 62.300 -0.217 0.000 0.847 80 V CB 0.269 31.920 31.823 -0.287 0.000 0.990 80 V HN 0.733 nan 8.190 nan 0.000 0.444 81 Y N 5.441 125.776 120.300 0.058 0.000 2.328 81 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 81 Y C 0.013 175.980 175.900 0.111 0.000 1.008 81 Y CA -0.657 57.480 58.100 0.062 0.000 1.129 81 Y CB 1.271 39.765 38.460 0.058 0.000 1.185 81 Y HN 0.396 nan 8.280 nan 0.000 0.476 85 T N 1.043 115.629 114.554 0.052 0.000 2.916 85 T HA 0.718 5.071 4.350 0.005 0.000 0.298 85 T C -0.055 174.646 174.700 0.002 0.000 1.031 85 T CA -0.065 62.037 62.100 0.002 0.000 0.993 85 T CB 1.786 70.617 68.868 -0.061 0.000 1.045 85 T HN 0.775 nan 8.240 nan 0.000 0.454 86 G N 2.634 111.421 108.800 -0.021 0.000 2.476 86 G HA2 0.223 4.185 3.960 0.005 0.000 0.269 86 G HA3 0.223 4.185 3.960 0.005 0.000 0.269 86 G C 1.030 175.910 174.900 -0.032 0.000 1.195 86 G CA -0.420 44.670 45.100 -0.017 0.000 0.843 86 G HN 0.948 nan 8.290 nan 0.000 0.545 87 N N -0.224 118.466 118.700 -0.017 0.000 2.213 87 N HA -0.265 4.478 4.740 0.005 0.000 0.173 87 N C 1.669 177.155 175.510 -0.040 0.000 0.793 87 N CA 2.122 55.159 53.050 -0.021 0.000 0.896 87 N CB 0.042 38.521 38.487 -0.013 0.000 1.007 87 N HN 0.504 nan 8.380 nan 0.000 0.988 88 Q N -0.224 119.553 119.800 -0.040 0.000 2.403 88 Q HA 0.023 4.365 4.340 0.005 0.000 0.203 88 Q C 0.091 176.053 176.000 -0.063 0.000 0.932 88 Q CA 0.623 56.400 55.803 -0.044 0.000 0.945 88 Q CB 0.349 29.068 28.738 -0.032 0.000 1.045 88 Q HN 0.483 nan 8.270 nan 0.000 0.511 89 D N -0.088 120.262 120.400 -0.084 0.000 2.369 89 D HA -0.008 4.634 4.640 0.005 0.000 0.211 89 D C 1.676 177.867 176.300 -0.181 0.000 1.077 89 D CA -0.206 53.727 54.000 -0.112 0.000 0.842 89 D CB 0.395 41.133 40.800 -0.102 0.000 0.947 89 D HN 0.080 nan 8.370 nan 0.000 0.509 90 L N 1.462 122.567 121.223 -0.195 0.000 2.034 90 L HA -0.240 4.103 4.340 0.005 0.000 0.217 90 L C 2.055 178.767 176.870 -0.264 0.000 1.077 90 L CA 1.954 56.620 54.840 -0.289 0.000 0.769 90 L CB -1.114 40.844 42.059 -0.169 0.000 0.890 90 L HN -0.054 nan 8.230 nan 0.000 0.435 91 T N -1.627 112.835 114.554 -0.154 0.000 2.746 91 T HA -0.153 4.200 4.350 0.005 0.000 0.267 91 T C 1.657 176.289 174.700 -0.113 0.000 1.039 91 T CA 1.831 63.865 62.100 -0.109 0.000 1.142 91 T CB -0.498 68.328 68.868 -0.070 0.000 0.866 91 T HN 0.463 nan 8.240 nan 0.000 0.444 92 T N 1.787 116.268 114.554 -0.121 0.000 2.951 92 T HA 0.279 4.632 4.350 0.005 0.000 0.268 92 T C 1.231 175.856 174.700 -0.125 0.000 1.073 92 T CA 0.632 62.671 62.100 -0.101 0.000 1.134 92 T CB -0.248 68.568 68.868 -0.087 0.000 0.884 92 T HN 0.492 nan 8.240 nan 0.000 0.479 96 A N 1.859 124.680 122.820 0.002 0.000 1.897 96 A HA 0.085 4.408 4.320 0.005 0.000 0.215 96 A C 2.355 179.972 177.584 0.054 0.000 1.181 96 A CA 1.585 53.632 52.037 0.017 0.000 0.620 96 A CB -0.624 18.381 19.000 0.008 0.000 0.821 96 A HN 0.110 nan 8.150 nan 0.000 0.443 97 V N 1.318 121.287 119.914 0.091 0.000 2.255 97 V HA -0.297 3.826 4.120 0.005 0.000 0.247 97 V C 2.266 178.402 176.094 0.070 0.000 1.051 97 V CA 2.237 64.602 62.300 0.108 0.000 1.018 97 V CB -0.908 31.006 31.823 0.151 0.000 0.641 97 V HN 0.569 nan 8.190 nan 0.000 0.445 98 N N -0.312 118.421 118.700 0.054 0.000 2.309 98 N HA -0.136 4.607 4.740 0.005 0.000 0.182 98 N C 1.758 177.287 175.510 0.032 0.000 1.018 98 N CA 0.832 53.905 53.050 0.038 0.000 0.876 98 N CB -0.188 38.316 38.487 0.028 0.000 0.972 98 N HN 0.445 nan 8.380 nan 0.000 0.434 99 E N 0.099 120.316 120.200 0.029 0.000 2.418 99 E HA 0.008 4.361 4.350 0.005 0.000 0.197 99 E C 0.953 177.573 176.600 0.032 0.000 1.026 99 E CA 0.233 56.646 56.400 0.022 0.000 0.862 99 E CB -0.262 29.444 29.700 0.010 0.000 0.799 99 E HN 0.439 nan 8.360 nan 0.000 0.518 100 G N 1.304 110.134 108.800 0.050 0.000 2.137 100 G HA2 -0.348 3.615 3.960 0.005 0.000 0.237 100 G HA3 -0.348 3.615 3.960 0.005 0.000 0.237 100 G C 0.843 175.792 174.900 0.082 0.000 1.002 100 G CA 0.684 45.828 45.100 0.073 0.000 0.702 100 G HN 0.362 nan 8.290 nan 0.000 0.515 101 Q N -1.144 118.693 119.800 0.062 0.000 2.204 101 Q HA 0.300 4.643 4.340 0.005 0.000 0.198 101 Q C 0.982 177.044 176.000 0.103 0.000 0.946 101 Q CA 1.284 57.108 55.803 0.034 0.000 0.859 101 Q CB 0.670 29.393 28.738 -0.026 0.000 0.946 101 Q HN 0.499 nan 8.270 nan 0.000 0.474 102 V N 1.356 121.351 119.914 0.136 0.000 2.357 102 V HA 0.070 4.192 4.120 0.005 0.000 0.284 102 V C 0.065 176.300 176.094 0.235 0.000 1.018 102 V CA -0.374 62.046 62.300 0.200 0.000 0.841 102 V CB 1.006 32.933 31.823 0.175 0.000 0.991 102 V HN 0.195 nan 8.190 nan 0.000 0.437 103 F N 3.914 123.936 119.950 0.119 0.000 2.146 103 F HA 0.157 4.688 4.527 0.006 0.000 0.298 103 F C 1.102 176.921 175.800 0.032 0.000 1.096 103 F CA 1.271 59.314 58.000 0.072 0.000 1.275 103 F CB 0.248 39.285 39.000 0.062 0.000 1.008 103 F HN 0.439 nan 8.300 nan 0.000 0.480 104 R N -0.810 119.709 120.500 0.033 0.000 2.579 104 R HA 0.321 4.663 4.340 0.005 0.000 0.260 104 R C -1.694 174.611 176.300 0.007 0.000 1.103 104 R CA -0.577 55.431 56.100 -0.154 0.000 0.942 104 R CB 0.967 31.175 30.300 -0.154 0.000 1.251 104 R HN 0.064 nan 8.270 nan 0.000 0.450 105 F N 1.483 121.422 119.950 -0.018 0.000 2.556 105 F HA 0.861 5.391 4.527 0.004 0.000 0.327 105 F C -1.317 174.478 175.800 -0.008 0.000 1.059 105 F CA -1.284 56.715 58.000 -0.001 0.000 0.953 105 F CB 1.335 40.333 39.000 -0.003 0.000 1.227 105 F HN 0.186 nan 8.300 nan 0.000 0.478 106 L N 2.911 124.293 121.223 0.266 0.000 2.376 106 L HA 0.346 4.688 4.340 0.005 0.000 0.275 106 L C -0.619 176.371 176.870 0.201 0.000 0.987 106 L CA -0.574 54.356 54.840 0.151 0.000 0.828 106 L CB 1.687 43.786 42.059 0.066 0.000 1.249 106 L HN 0.613 nan 8.230 nan 0.000 0.409 107 N N 3.334 122.149 118.700 0.193 0.000 2.475 107 N HA 0.169 4.912 4.740 0.005 0.000 0.267 107 N C -0.466 175.088 175.510 0.074 0.000 1.169 107 N CA -0.195 52.937 53.050 0.138 0.000 0.947 107 N CB 1.271 39.839 38.487 0.135 0.000 1.061 107 N HN 0.524 nan 8.380 nan 0.000 0.466 108 K N 2.144 122.575 120.400 0.051 0.000 2.138 108 K HA 0.334 4.657 4.320 0.005 0.000 0.251 108 K C -2.031 174.584 176.600 0.026 0.000 1.015 108 K CA -1.131 55.175 56.287 0.033 0.000 0.917 108 K CB -0.132 32.381 32.500 0.022 0.000 1.021 108 K HN 0.321 nan 8.250 nan 0.000 0.485 109 P HA 0.100 nan 4.420 nan 0.000 0.272 109 P C -0.971 176.342 177.300 0.022 0.000 1.223 109 P CA -0.485 62.626 63.100 0.019 0.000 0.784 109 P CB 0.512 32.221 31.700 0.014 0.000 0.923 110 C N 1.945 121.258 119.300 0.022 0.000 2.382 110 C HA 0.365 4.828 4.460 0.005 0.000 0.327 110 C C 0.565 175.567 174.990 0.020 0.000 1.250 110 C CA -0.781 58.252 59.018 0.024 0.000 1.707 110 C CB 0.818 28.575 27.740 0.027 0.000 2.272 110 C HN 0.539 nan 8.230 nan 0.000 0.506 114 D N 2.134 122.548 120.400 0.024 0.000 2.123 114 D HA -0.031 4.611 4.640 0.005 0.000 0.196 114 D C 1.733 178.047 176.300 0.022 0.000 0.992 114 D CA 1.299 55.309 54.000 0.016 0.000 0.833 114 D CB -0.246 40.559 40.800 0.008 0.000 0.954 114 D HN 0.444 nan 8.370 nan 0.000 0.455 115 I N 0.434 121.022 120.570 0.030 0.000 2.202 115 I HA -0.231 3.942 4.170 0.005 0.000 0.242 115 I C 2.428 178.571 176.117 0.044 0.000 1.091 115 I CA 0.934 62.253 61.300 0.031 0.000 1.368 115 I CB -0.122 37.899 38.000 0.035 0.000 1.058 115 I HN -0.097 nan 8.210 nan 0.000 0.410 116 K N 1.135 121.584 120.400 0.080 0.000 2.097 116 K HA -0.106 4.217 4.320 0.005 0.000 0.205 116 K C 2.124 178.796 176.600 0.119 0.000 1.050 116 K CA 1.304 57.677 56.287 0.143 0.000 0.938 116 K CB -0.084 32.515 32.500 0.165 0.000 0.718 116 K HN 0.295 nan 8.250 nan 0.000 0.442 117 A N 0.582 123.449 122.820 0.078 0.000 1.930 117 A HA -0.036 4.286 4.320 0.005 0.000 0.217 117 A C 2.274 179.892 177.584 0.056 0.000 1.175 117 A CA 1.638 53.715 52.037 0.066 0.000 0.627 117 A CB -0.732 18.294 19.000 0.043 0.000 0.815 117 A HN 0.407 nan 8.150 nan 0.000 0.443 118 A N -0.074 122.768 122.820 0.038 0.000 1.898 118 A HA -0.052 4.271 4.320 0.005 0.000 0.216 118 A C 2.092 179.695 177.584 0.032 0.000 1.181 118 A CA 1.508 53.571 52.037 0.043 0.000 0.620 118 A CB -0.569 18.445 19.000 0.023 0.000 0.819 118 A HN 0.458 nan 8.150 nan 0.000 0.442 119 I N 0.206 120.750 120.570 -0.042 0.000 2.142 119 I HA -0.271 3.902 4.170 0.005 0.000 0.240 119 I C 2.226 178.242 176.117 -0.169 0.000 1.078 119 I CA 1.252 62.438 61.300 -0.189 0.000 1.343 119 I CB -0.398 37.357 38.000 -0.409 0.000 1.046 119 I HN 0.301 nan 8.210 nan 0.000 0.405 120 N N 0.858 119.540 118.700 -0.029 0.000 2.149 120 N HA -0.182 4.561 4.740 0.005 0.000 0.188 120 N C 1.849 177.392 175.510 0.055 0.000 1.019 120 N CA 1.727 54.820 53.050 0.072 0.000 0.857 120 N CB -0.300 38.281 38.487 0.156 0.000 0.997 120 N HN 0.405 nan 8.380 nan 0.000 0.426 121 A N 0.534 123.400 122.820 0.078 0.000 1.929 121 A HA 0.059 4.381 4.320 0.005 0.000 0.216 121 A C 2.383 180.024 177.584 0.094 0.000 1.176 121 A CA 1.704 53.826 52.037 0.141 0.000 0.628 121 A CB -0.989 18.144 19.000 0.221 0.000 0.816 121 A HN 0.352 nan 8.150 nan 0.000 0.444 122 G N 0.098 108.911 108.800 0.021 0.000 2.418 122 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 122 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 122 G C 1.494 176.291 174.900 -0.172 0.000 1.158 122 G CA 1.109 46.099 45.100 -0.183 0.000 0.771 122 G HN 0.465 nan 8.290 nan 0.000 0.545 123 I N 0.251 120.760 120.570 -0.102 0.000 2.286 123 I HA -0.118 4.055 4.170 0.005 0.000 0.248 123 I C 2.680 178.812 176.117 0.025 0.000 1.115 123 I CA 1.217 62.491 61.300 -0.043 0.000 1.392 123 I CB -0.076 37.905 38.000 -0.033 0.000 1.065 123 I HN 0.122 nan 8.210 nan 0.000 0.418 124 K N 0.510 120.914 120.400 0.006 0.000 2.103 124 K HA -0.244 4.079 4.320 0.005 0.000 0.204 124 K C 2.213 178.798 176.600 -0.025 0.000 1.052 124 K CA 1.309 57.604 56.287 0.014 0.000 0.945 124 K CB 0.040 32.561 32.500 0.035 0.000 0.722 124 K HN 0.096 nan 8.250 nan 0.000 0.443 125 Q N -0.046 119.691 119.800 -0.105 0.000 2.084 125 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 125 Q C 1.809 177.720 176.000 -0.148 0.000 0.978 125 Q CA 1.740 57.416 55.803 -0.211 0.000 0.844 125 Q CB -0.528 27.809 28.738 -0.669 0.000 0.898 125 Q HN 0.441 nan 8.270 nan 0.000 0.426 126 Y N 0.603 120.773 120.300 -0.217 0.000 2.181 126 Y HA -0.185 4.366 4.550 0.002 0.000 0.288 126 Y C 1.796 177.638 175.900 -0.098 0.000 1.146 126 Y CA 2.211 60.217 58.100 -0.157 0.000 1.164 126 Y CB -0.479 37.892 38.460 -0.147 0.000 0.982 126 Y HN 0.383 nan 8.280 nan 0.000 0.515 127 D N -0.547 119.830 120.400 -0.039 0.000 2.117 127 D HA -0.188 4.455 4.640 0.005 0.000 0.197 127 D C 2.017 178.248 176.300 -0.116 0.000 0.987 127 D CA 1.241 55.195 54.000 -0.076 0.000 0.829 127 D CB -0.199 40.608 40.800 0.011 0.000 0.961 127 D HN 0.258 nan 8.370 nan 0.000 0.460 128 L N 0.146 121.316 121.223 -0.089 0.000 1.990 128 L HA -0.174 4.169 4.340 0.005 0.000 0.213 128 L C 2.580 179.381 176.870 -0.116 0.000 1.072 128 L CA 1.176 55.969 54.840 -0.079 0.000 0.755 128 L CB -1.011 41.018 42.059 -0.051 0.000 0.889 128 L HN 0.104 nan 8.230 nan 0.000 0.432 129 V N -0.726 119.087 119.914 -0.169 0.000 2.261 129 V HA -0.296 3.826 4.120 0.005 0.000 0.246 129 V C 2.544 178.506 176.094 -0.221 0.000 1.047 129 V CA 2.239 64.429 62.300 -0.183 0.000 1.015 129 V CB -1.100 30.598 31.823 -0.209 0.000 0.642 129 V HN 0.723 nan 8.190 nan 0.000 0.446 130 T N -2.958 111.387 114.554 -0.349 0.000 3.023 130 T HA -0.122 4.230 4.350 0.005 0.000 0.266 130 T C 2.008 176.603 174.700 -0.176 0.000 1.093 130 T CA 1.402 63.317 62.100 -0.308 0.000 1.129 130 T CB -0.209 68.376 68.868 -0.472 0.000 0.899 130 T HN 0.408 nan 8.240 nan 0.000 0.491 131 S N 1.539 117.149 115.700 -0.149 0.000 2.368 131 S HA -0.125 4.348 4.470 0.005 0.000 0.224 131 S C 2.135 176.693 174.600 -0.070 0.000 1.029 131 S CA 1.621 59.769 58.200 -0.088 0.000 0.988 131 S CB -0.415 62.745 63.200 -0.068 0.000 0.838 131 S HN 0.533 nan 8.310 nan 0.000 0.462 132 K N 1.569 121.924 120.400 -0.074 0.000 2.057 132 K HA -0.030 4.293 4.320 0.005 0.000 0.206 132 K C 2.143 178.712 176.600 -0.052 0.000 1.050 132 K CA 2.002 58.257 56.287 -0.054 0.000 0.935 132 K CB -0.619 31.852 32.500 -0.048 0.000 0.715 132 K HN 0.639 nan 8.250 nan 0.000 0.439 133 E N 0.781 120.939 120.200 -0.069 0.000 2.072 133 E HA -0.251 4.102 4.350 0.005 0.000 0.191 133 E C 1.735 178.305 176.600 -0.049 0.000 0.985 133 E CA 1.471 57.836 56.400 -0.058 0.000 0.801 133 E CB -0.229 29.428 29.700 -0.072 0.000 0.750 133 E HN 0.606 nan 8.360 nan 0.000 0.452 134 E N 0.998 121.164 120.200 -0.057 0.000 2.338 134 E HA -0.181 4.172 4.350 0.005 0.000 0.197 134 E C 2.080 178.661 176.600 -0.032 0.000 1.007 134 E CA 1.180 57.555 56.400 -0.043 0.000 0.849 134 E CB -0.296 29.376 29.700 -0.045 0.000 0.774 134 E HN 0.459 nan 8.360 nan 0.000 0.506 135 L N -1.732 119.472 121.223 -0.032 0.000 2.513 135 L HA 0.228 4.571 4.340 0.005 0.000 0.222 135 L C 1.749 178.607 176.870 -0.020 0.000 1.096 135 L CA 0.412 55.238 54.840 -0.024 0.000 0.857 135 L CB -0.022 42.023 42.059 -0.023 0.000 1.026 135 L HN -0.023 nan 8.230 nan 0.000 0.469 136 L N 0.453 121.663 121.223 -0.022 0.000 2.109 136 L HA 0.010 4.352 4.340 0.005 0.000 0.207 136 L C 2.621 179.482 176.870 -0.016 0.000 1.086 136 L CA 1.775 56.605 54.840 -0.017 0.000 0.760 136 L CB -0.970 41.078 42.059 -0.018 0.000 0.910 136 L HN 0.464 nan 8.230 nan 0.000 0.437 137 K N -0.220 120.169 120.400 -0.018 0.000 2.147 137 K HA -0.139 4.184 4.320 0.005 0.000 0.205 137 K C 1.615 178.208 176.600 -0.013 0.000 1.049 137 K CA 1.311 57.589 56.287 -0.016 0.000 0.936 137 K CB 0.157 32.645 32.500 -0.019 0.000 0.722 137 K HN 0.123 nan 8.250 nan 0.000 0.446 138 K N -1.188 119.204 120.400 -0.014 0.000 2.354 138 K HA 0.214 4.537 4.320 0.005 0.000 0.194 138 K C 0.628 177.222 176.600 -0.010 0.000 1.038 138 K CA 1.007 57.287 56.287 -0.011 0.000 1.052 138 K CB 0.769 33.261 32.500 -0.012 0.000 0.861 138 K HN 0.362 nan 8.250 nan 0.000 0.535 139 T N 0.000 114.548 114.554 -0.010 0.000 3.816 139 T HA 0.000 4.353 4.350 0.005 0.000 0.228 139 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 139 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 139 T HN 0.000 nan 8.240 nan 0.000 0.658