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 1ipi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYRKGAQAER ELIKLLEKHG FAVVRSAGSK KVDLVAGNGK KYLCIEVKVT DATA SEQUENCE KKDHLYVGKR DMGRLIEFSR RFGGIPVLAV KFLNVGWRFI EVSPKIEKFV DATA SEQUENCE FTPSSGVSLE VLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.011 176.300 -0.481 0.000 1.140 1 M CA 0.000 55.045 55.300 -0.425 0.000 0.988 1 M CB 0.000 32.244 32.600 -0.593 0.000 1.302 2 Y N 4.054 124.349 120.300 -0.009 0.000 2.323 2 Y HA 0.668 5.217 4.550 -0.001 0.000 0.331 2 Y C 0.652 176.545 175.900 -0.013 0.000 1.092 2 Y CA -0.930 57.165 58.100 -0.010 0.000 1.150 2 Y CB 0.712 39.168 38.460 -0.006 0.000 1.200 2 Y HN 0.181 nan 8.280 nan 0.000 0.472 3 R N 1.682 122.251 120.500 0.114 0.000 2.528 3 R HA 0.464 4.804 4.340 -0.001 0.000 0.271 3 R C -0.918 175.414 176.300 0.052 0.000 1.056 3 R CA -1.076 55.057 56.100 0.054 0.000 1.117 3 R CB 0.863 31.175 30.300 0.019 0.000 1.085 3 R HN 0.536 nan 8.270 nan 0.000 0.530 4 K N 0.438 120.852 120.400 0.024 0.000 2.319 4 K HA 0.171 4.491 4.320 -0.001 0.000 0.265 4 K C 0.694 177.297 176.600 0.006 0.000 1.000 4 K CA 0.680 56.974 56.287 0.010 0.000 0.943 4 K CB 0.476 32.971 32.500 -0.008 0.000 0.950 4 K HN 0.925 nan 8.250 nan 0.000 0.485 5 G N 0.890 109.691 108.800 0.002 0.000 2.160 5 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.251 5 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.251 5 G C 0.846 175.769 174.900 0.037 0.000 1.008 5 G CA 0.378 45.483 45.100 0.007 0.000 0.724 5 G HN 0.710 nan 8.290 nan 0.000 0.514 6 A N -0.503 122.340 122.820 0.038 0.000 1.969 6 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 6 A C 2.158 179.772 177.584 0.051 0.000 1.169 6 A CA 2.263 54.329 52.037 0.048 0.000 0.635 6 A CB -0.286 18.744 19.000 0.051 0.000 0.810 6 A HN 0.784 nan 8.150 nan 0.000 0.445 7 Q N -0.321 119.504 119.800 0.042 0.000 2.084 7 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 7 Q C 2.109 178.168 176.000 0.098 0.000 0.978 7 Q CA 1.588 57.421 55.803 0.050 0.000 0.844 7 Q CB -0.341 28.414 28.738 0.028 0.000 0.898 7 Q HN 0.570 nan 8.270 nan 0.000 0.426 8 A N 0.688 123.578 122.820 0.118 0.000 1.969 8 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 8 A C 1.771 179.553 177.584 0.330 0.000 1.169 8 A CA 1.441 53.629 52.037 0.252 0.000 0.635 8 A CB -0.413 18.684 19.000 0.163 0.000 0.810 8 A HN 0.538 nan 8.150 nan 0.000 0.445 9 E N -0.481 119.828 120.200 0.182 0.000 2.072 9 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 9 E C 2.334 178.971 176.600 0.063 0.000 0.985 9 E CA 0.939 57.403 56.400 0.108 0.000 0.801 9 E CB -0.128 29.609 29.700 0.062 0.000 0.750 9 E HN 0.523 nan 8.360 nan 0.000 0.452 10 R N 0.648 121.191 120.500 0.070 0.000 2.092 10 R HA -0.134 4.205 4.340 -0.001 0.000 0.231 10 R C 2.360 178.693 176.300 0.056 0.000 1.119 10 R CA 1.104 57.234 56.100 0.049 0.000 0.970 10 R CB -0.171 30.157 30.300 0.047 0.000 0.864 10 R HN 0.227 nan 8.270 nan 0.000 0.440 11 E N 0.801 121.067 120.200 0.110 0.000 2.077 11 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 11 E C 1.881 178.504 176.600 0.039 0.000 0.989 11 E CA 0.952 57.436 56.400 0.141 0.000 0.800 11 E CB 0.058 29.934 29.700 0.294 0.000 0.746 11 E HN 0.092 nan 8.360 nan 0.000 0.452 12 L N 1.125 122.306 121.223 -0.070 0.000 2.141 12 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 12 L C 2.060 178.805 176.870 -0.208 0.000 1.094 12 L CA 1.267 55.882 54.840 -0.376 0.000 0.763 12 L CB -0.328 41.366 42.059 -0.608 0.000 0.908 12 L HN 0.211 nan 8.230 nan 0.000 0.437 13 I N -0.698 119.812 120.570 -0.100 0.000 2.208 13 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 13 I C 2.341 178.440 176.117 -0.029 0.000 1.097 13 I CA 0.987 62.252 61.300 -0.058 0.000 1.363 13 I CB -0.411 37.578 38.000 -0.019 0.000 1.051 13 I HN 0.218 nan 8.210 nan 0.000 0.413 14 K N 0.440 120.832 120.400 -0.012 0.000 2.026 14 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 14 K C 2.072 178.681 176.600 0.014 0.000 1.048 14 K CA 1.293 57.587 56.287 0.012 0.000 0.929 14 K CB -0.691 31.826 32.500 0.027 0.000 0.713 14 K HN 0.155 nan 8.250 nan 0.000 0.439 15 L N 0.903 122.117 121.223 -0.015 0.000 2.013 15 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 15 L C 2.369 179.269 176.870 0.050 0.000 1.073 15 L CA 1.358 56.201 54.840 0.005 0.000 0.753 15 L CB -1.018 40.983 42.059 -0.097 0.000 0.890 15 L HN 0.060 nan 8.230 nan 0.000 0.432 16 L N -0.671 120.517 121.223 -0.057 0.000 2.046 16 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 16 L C 2.537 179.497 176.870 0.150 0.000 1.077 16 L CA 1.543 56.353 54.840 -0.050 0.000 0.747 16 L CB -1.009 40.944 42.059 -0.176 0.000 0.896 16 L HN 0.378 nan 8.230 nan 0.000 0.432 17 E N -0.708 119.554 120.200 0.103 0.000 2.153 17 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 17 E C 2.081 178.740 176.600 0.099 0.000 0.988 17 E CA 0.941 57.407 56.400 0.110 0.000 0.811 17 E CB -0.086 29.651 29.700 0.061 0.000 0.746 17 E HN 0.445 nan 8.360 nan 0.000 0.466 18 K N -0.000 120.453 120.400 0.088 0.000 2.211 18 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 18 K C 1.219 177.783 176.600 -0.059 0.000 1.047 18 K CA 1.056 57.347 56.287 0.007 0.000 0.935 18 K CB -0.102 32.388 32.500 -0.017 0.000 0.728 18 K HN 0.243 nan 8.250 nan 0.000 0.452 19 H N -1.356 117.758 119.070 0.074 0.000 2.524 19 H HA 0.141 4.696 4.556 -0.001 0.000 0.280 19 H C 0.888 176.280 175.328 0.108 0.000 1.018 19 H CA 0.581 56.694 56.048 0.109 0.000 1.165 19 H CB 0.837 30.691 29.762 0.154 0.000 1.411 19 H HN 0.411 nan 8.280 nan 0.000 0.569 20 G N -0.478 108.401 108.800 0.132 0.000 2.176 20 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.232 20 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.232 20 G C -0.041 174.789 174.900 -0.116 0.000 0.986 20 G CA -0.460 44.627 45.100 -0.021 0.000 0.643 20 G HN 0.238 nan 8.290 nan 0.000 0.522 21 F N 1.477 121.427 119.950 0.001 0.000 2.379 21 F HA 0.677 5.204 4.527 -0.000 0.000 0.332 21 F C 0.828 176.627 175.800 -0.001 0.000 1.096 21 F CA 0.077 58.069 58.000 -0.013 0.000 1.105 21 F CB 1.642 40.623 39.000 -0.033 0.000 1.189 21 F HN 0.276 nan 8.300 nan 0.000 0.515 22 A N 2.708 125.629 122.820 0.167 0.000 2.305 22 A HA 0.800 5.119 4.320 -0.001 0.000 0.322 22 A C -1.146 176.530 177.584 0.153 0.000 1.187 22 A CA -0.523 51.587 52.037 0.121 0.000 0.825 22 A CB 0.763 19.817 19.000 0.090 0.000 1.164 22 A HN 0.554 nan 8.150 nan 0.000 0.498 23 V N 2.347 122.322 119.914 0.101 0.000 2.888 23 V HA 0.655 4.775 4.120 -0.001 0.000 0.309 23 V C -0.293 175.827 176.094 0.043 0.000 1.114 23 V CA -0.583 61.759 62.300 0.070 0.000 0.940 23 V CB 1.627 33.469 31.823 0.033 0.000 1.021 23 V HN 1.244 nan 8.190 nan 0.000 0.426 24 V N 1.236 121.166 119.914 0.026 0.000 2.914 24 V HA 0.771 4.891 4.120 -0.001 0.000 0.314 24 V C -0.560 175.527 176.094 -0.011 0.000 1.084 24 V CA -1.003 61.307 62.300 0.017 0.000 0.963 24 V CB 2.032 33.873 31.823 0.029 0.000 1.025 24 V HN 0.924 nan 8.190 nan 0.000 0.432 25 R N 1.937 122.434 120.500 -0.006 0.000 2.460 25 R HA 0.625 4.965 4.340 -0.001 0.000 0.303 25 R C 0.200 176.488 176.300 -0.021 0.000 0.968 25 R CA -0.028 56.061 56.100 -0.018 0.000 0.889 25 R CB 1.705 32.006 30.300 0.001 0.000 1.123 25 R HN 1.125 nan 8.270 nan 0.000 0.455 26 S N 2.707 118.378 115.700 -0.049 0.000 2.528 26 S HA 0.187 4.656 4.470 -0.001 0.000 0.277 26 S C 1.037 175.618 174.600 -0.032 0.000 1.297 26 S CA -0.276 57.892 58.200 -0.054 0.000 1.052 26 S CB 1.795 64.929 63.200 -0.110 0.000 0.917 26 S HN 0.741 nan 8.310 nan 0.000 0.492 27 A N 4.380 127.189 122.820 -0.019 0.000 1.854 27 A HA 0.353 4.672 4.320 -0.001 0.000 0.214 27 A C 1.404 178.964 177.584 -0.040 0.000 1.192 27 A CA 0.861 52.888 52.037 -0.018 0.000 0.611 27 A CB -1.313 17.682 19.000 -0.009 0.000 0.832 27 A HN 1.102 nan 8.150 nan 0.000 0.442 28 G N -1.777 106.999 108.800 -0.039 0.000 2.572 28 G HA2 0.414 4.374 3.960 -0.001 0.000 0.261 28 G HA3 0.414 4.374 3.960 -0.001 0.000 0.261 28 G C 0.257 175.122 174.900 -0.059 0.000 1.197 28 G CA 0.307 45.379 45.100 -0.046 0.000 0.870 28 G HN 0.213 nan 8.290 nan 0.000 0.548 29 S N -0.685 114.981 115.700 -0.058 0.000 2.601 29 S HA 0.138 4.608 4.470 -0.001 0.000 0.244 29 S C 1.349 175.910 174.600 -0.064 0.000 1.001 29 S CA -0.348 57.814 58.200 -0.064 0.000 0.984 29 S CB 0.351 63.519 63.200 -0.054 0.000 0.842 29 S HN 0.598 nan 8.310 nan 0.000 0.474 30 K N 0.694 121.060 120.400 -0.057 0.000 2.367 30 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 30 K C 1.111 177.678 176.600 -0.055 0.000 1.027 30 K CA 0.293 56.556 56.287 -0.040 0.000 1.075 30 K CB 0.388 32.883 32.500 -0.010 0.000 0.845 30 K HN 0.071 nan 8.250 nan 0.000 0.529 31 K N 0.481 120.799 120.400 -0.137 0.000 4.447 31 K HA 0.243 4.562 4.320 -0.001 0.000 0.186 31 K C 0.822 177.165 176.600 -0.429 0.000 1.136 31 K CA 0.114 56.215 56.287 -0.310 0.000 1.893 31 K CB -0.367 31.839 32.500 -0.490 0.000 2.651 31 K HN -0.043 nan 8.250 nan 0.000 0.552 32 V N -0.330 119.209 119.914 -0.625 0.000 3.001 32 V HA 0.384 4.504 4.120 -0.001 0.000 0.314 32 V C 0.302 176.211 176.094 -0.307 0.000 1.099 32 V CA -0.741 61.291 62.300 -0.446 0.000 0.989 32 V CB 1.953 33.449 31.823 -0.546 0.000 1.040 32 V HN 0.319 nan 8.190 nan 0.000 0.434 33 D N 1.113 121.396 120.400 -0.195 0.000 2.103 33 D HA 0.145 4.785 4.640 -0.001 0.000 0.199 33 D C 0.499 176.724 176.300 -0.125 0.000 0.978 33 D CA 1.646 55.569 54.000 -0.129 0.000 0.829 33 D CB 0.172 40.927 40.800 -0.074 0.000 0.981 33 D HN 0.486 nan 8.370 nan 0.000 0.464 34 L N 0.104 121.244 121.223 -0.138 0.000 2.354 34 L HA 0.532 4.872 4.340 -0.001 0.000 0.264 34 L C -0.840 175.936 176.870 -0.156 0.000 1.008 34 L CA -0.904 53.863 54.840 -0.121 0.000 0.819 34 L CB 3.189 45.190 42.059 -0.097 0.000 1.339 34 L HN -0.357 nan 8.230 nan 0.000 0.420 35 V N 1.189 121.028 119.914 -0.126 0.000 2.569 35 V HA 0.795 4.914 4.120 -0.001 0.000 0.301 35 V C -0.347 175.732 176.094 -0.025 0.000 1.044 35 V CA -0.377 61.836 62.300 -0.145 0.000 0.874 35 V CB 1.665 33.348 31.823 -0.233 0.000 1.002 35 V HN 0.896 nan 8.190 nan 0.000 0.424 36 A N 3.278 126.118 122.820 0.034 0.000 2.430 36 A HA 1.071 5.391 4.320 -0.001 0.000 0.300 36 A C -0.071 177.742 177.584 0.381 0.000 1.124 36 A CA -0.253 51.885 52.037 0.169 0.000 0.766 36 A CB 2.235 21.253 19.000 0.029 0.000 1.328 36 A HN 1.412 nan 8.150 nan 0.000 0.424 37 G N -0.163 108.928 108.800 0.484 0.000 2.732 37 G HA2 0.463 4.422 3.960 -0.001 0.000 0.296 37 G HA3 0.463 4.422 3.960 -0.001 0.000 0.296 37 G C -0.710 174.143 174.900 -0.079 0.000 1.448 37 G CA 0.015 45.304 45.100 0.315 0.000 0.911 37 G HN 1.128 nan 8.290 nan 0.000 0.528 38 N N -0.356 118.017 118.700 -0.545 0.000 2.143 38 N HA 0.302 5.042 4.740 -0.001 0.000 0.229 38 N C 1.259 176.500 175.510 -0.448 0.000 1.294 38 N CA 0.829 53.422 53.050 -0.762 0.000 0.883 38 N CB 1.014 38.557 38.487 -1.572 0.000 1.148 38 N HN 1.893 nan 8.380 nan 0.000 0.511 39 G N 1.415 109.992 108.800 -0.373 0.000 2.218 39 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.216 39 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.216 39 G C 0.703 175.448 174.900 -0.258 0.000 0.994 39 G CA 0.685 45.645 45.100 -0.234 0.000 0.637 39 G HN 0.631 nan 8.290 nan 0.000 0.505 40 K N -0.663 119.512 120.400 -0.375 0.000 2.590 40 K HA 0.396 4.716 4.320 -0.001 0.000 0.218 40 K C 0.328 176.748 176.600 -0.299 0.000 1.536 40 K CA 0.694 56.825 56.287 -0.260 0.000 1.013 40 K CB 0.441 32.850 32.500 -0.152 0.000 1.265 40 K HN 0.345 nan 8.250 nan 0.000 0.603 41 K N 0.349 120.503 120.400 -0.410 0.000 2.371 41 K HA 0.433 4.753 4.320 -0.001 0.000 0.251 41 K C -1.660 174.764 176.600 -0.293 0.000 0.934 41 K CA -0.857 55.309 56.287 -0.203 0.000 0.798 41 K CB 1.170 33.703 32.500 0.055 0.000 1.204 41 K HN -0.011 nan 8.250 nan 0.000 0.427 42 Y N 3.434 123.860 120.300 0.210 0.000 2.391 42 Y HA 0.438 4.987 4.550 -0.001 0.000 0.341 42 Y C -0.624 175.374 175.900 0.163 0.000 0.965 42 Y CA -0.820 57.424 58.100 0.241 0.000 1.067 42 Y CB 1.660 40.295 38.460 0.292 0.000 1.199 42 Y HN 0.277 nan 8.280 nan 0.000 0.450 43 L N 3.110 124.472 121.223 0.232 0.000 2.365 43 L HA 0.673 5.012 4.340 -0.001 0.000 0.273 43 L C -1.070 175.795 176.870 -0.010 0.000 1.000 43 L CA -0.695 54.177 54.840 0.054 0.000 0.819 43 L CB 1.823 43.814 42.059 -0.113 0.000 1.284 43 L HN 0.615 nan 8.230 nan 0.000 0.418 44 C N 4.401 123.688 119.300 -0.021 0.000 2.301 44 C HA 0.653 5.112 4.460 -0.001 0.000 0.323 44 C C 0.122 175.067 174.990 -0.076 0.000 1.265 44 C CA -0.649 58.321 59.018 -0.081 0.000 1.503 44 C CB 0.110 27.858 27.740 0.014 0.000 2.195 44 C HN 0.542 nan 8.230 nan 0.000 0.477 45 I N 2.364 122.866 120.570 -0.113 0.000 2.474 45 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 45 I C -0.336 175.730 176.117 -0.085 0.000 1.005 45 I CA -0.371 60.881 61.300 -0.080 0.000 1.113 45 I CB 1.855 39.811 38.000 -0.074 0.000 1.289 45 I HN 0.497 nan 8.210 nan 0.000 0.436 46 E N 5.237 125.405 120.200 -0.053 0.000 2.092 46 E HA 0.417 4.766 4.350 -0.001 0.000 0.271 46 E C -1.477 175.110 176.600 -0.022 0.000 0.919 46 E CA -0.494 55.872 56.400 -0.057 0.000 0.760 46 E CB 1.405 31.067 29.700 -0.064 0.000 1.106 46 E HN 0.333 nan 8.360 nan 0.000 0.408 47 V N 4.960 124.871 119.914 -0.005 0.000 2.439 47 V HA 0.479 4.599 4.120 -0.001 0.000 0.282 47 V C -0.098 176.002 176.094 0.010 0.000 1.039 47 V CA -0.571 61.764 62.300 0.059 0.000 0.913 47 V CB 1.355 33.242 31.823 0.107 0.000 0.983 47 V HN 0.578 nan 8.190 nan 0.000 0.460 48 K N 2.774 123.167 120.400 -0.012 0.000 2.435 48 K HA 0.824 5.144 4.320 -0.001 0.000 0.251 48 K C -1.256 175.215 176.600 -0.214 0.000 0.954 48 K CA -0.538 55.680 56.287 -0.116 0.000 0.820 48 K CB 2.375 34.778 32.500 -0.163 0.000 1.292 48 K HN 0.564 nan 8.250 nan 0.000 0.436 49 V N -1.638 118.136 119.914 -0.233 0.000 2.686 49 V HA 0.867 4.987 4.120 -0.001 0.000 0.306 49 V C -0.798 175.134 176.094 -0.269 0.000 1.065 49 V CA -0.489 61.629 62.300 -0.303 0.000 0.894 49 V CB 1.662 33.352 31.823 -0.222 0.000 1.004 49 V HN 0.698 nan 8.190 nan 0.000 0.424 50 T N 2.361 116.727 114.554 -0.314 0.000 2.894 50 T HA 0.494 4.844 4.350 -0.001 0.000 0.309 50 T C 0.124 174.741 174.700 -0.138 0.000 1.208 50 T CA -0.497 61.474 62.100 -0.216 0.000 1.016 50 T CB 2.363 71.090 68.868 -0.235 0.000 1.192 50 T HN 0.862 nan 8.240 nan 0.000 0.491 51 K N 1.177 121.526 120.400 -0.084 0.000 2.367 51 K HA 0.249 4.569 4.320 -0.001 0.000 0.194 51 K C 0.602 177.200 176.600 -0.004 0.000 1.027 51 K CA 0.152 56.413 56.287 -0.043 0.000 1.075 51 K CB 0.408 32.882 32.500 -0.043 0.000 0.845 51 K HN 0.394 nan 8.250 nan 0.000 0.529 52 K N 1.071 121.467 120.400 -0.006 0.000 2.179 52 K HA 0.033 4.352 4.320 -0.001 0.000 0.238 52 K C 0.392 177.078 176.600 0.142 0.000 1.033 52 K CA -0.205 56.094 56.287 0.021 0.000 0.926 52 K CB 0.467 32.887 32.500 -0.134 0.000 1.151 52 K HN -0.019 nan 8.250 nan 0.000 0.492 53 D N 0.122 120.630 120.400 0.180 0.000 2.368 53 D HA -0.022 4.618 4.640 -0.001 0.000 0.218 53 D C -0.226 176.191 176.300 0.196 0.000 1.112 53 D CA 0.059 54.140 54.000 0.135 0.000 0.834 53 D CB -0.032 40.802 40.800 0.057 0.000 0.953 53 D HN 0.603 nan 8.370 nan 0.000 0.505 54 H N -2.019 117.170 119.070 0.199 0.000 3.068 54 H HA 0.590 5.145 4.556 -0.001 0.000 0.342 54 H C -2.107 173.395 175.328 0.290 0.000 1.284 54 H CA -1.138 55.053 56.048 0.239 0.000 1.181 54 H CB 0.913 30.738 29.762 0.104 0.000 1.898 54 H HN -0.006 nan 8.280 nan 0.000 0.540 55 L N 2.347 123.730 121.223 0.266 0.000 2.516 55 L HA 0.330 4.669 4.340 -0.001 0.000 0.267 55 L C -1.772 175.176 176.870 0.131 0.000 0.957 55 L CA -0.696 54.202 54.840 0.096 0.000 0.860 55 L CB 1.668 43.733 42.059 0.010 0.000 1.265 55 L HN 0.683 nan 8.230 nan 0.000 0.403 56 Y N 4.926 125.221 120.300 -0.010 0.000 2.377 56 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 56 Y C -0.749 175.056 175.900 -0.158 0.000 1.108 56 Y CA 0.019 58.090 58.100 -0.048 0.000 1.308 56 Y CB 0.957 39.406 38.460 -0.019 0.000 1.216 56 Y HN 0.399 nan 8.280 nan 0.000 0.518 57 V N 7.121 126.493 119.914 -0.903 0.000 2.409 57 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 57 V C 0.613 176.157 176.094 -0.918 0.000 1.020 57 V CA -0.577 61.242 62.300 -0.801 0.000 0.848 57 V CB 1.117 32.353 31.823 -0.979 0.000 0.990 57 V HN 1.042 nan 8.190 nan 0.000 0.430 58 G N 2.487 110.993 108.800 -0.490 0.000 2.572 58 G HA2 0.258 4.218 3.960 -0.001 0.000 0.261 58 G HA3 0.258 4.218 3.960 -0.001 0.000 0.261 58 G C 0.703 175.501 174.900 -0.171 0.000 1.197 58 G CA -0.255 44.688 45.100 -0.261 0.000 0.870 58 G HN 0.784 nan 8.290 nan 0.000 0.548 59 K N -0.013 120.351 120.400 -0.060 0.000 2.057 59 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 59 K C 2.443 179.037 176.600 -0.010 0.000 1.049 59 K CA 1.302 57.580 56.287 -0.015 0.000 0.931 59 K CB -0.092 32.424 32.500 0.027 0.000 0.714 59 K HN 0.467 nan 8.250 nan 0.000 0.440 60 R N 0.853 121.348 120.500 -0.008 0.000 2.080 60 R HA -0.148 4.192 4.340 -0.001 0.000 0.236 60 R C 1.761 178.051 176.300 -0.017 0.000 1.137 60 R CA 2.333 58.430 56.100 -0.005 0.000 0.943 60 R CB -0.205 30.094 30.300 -0.002 0.000 0.846 60 R HN 0.282 nan 8.270 nan 0.000 0.431 61 D N -0.269 120.106 120.400 -0.041 0.000 2.097 61 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 61 D C 1.883 178.160 176.300 -0.037 0.000 0.989 61 D CA 1.260 55.228 54.000 -0.052 0.000 0.827 61 D CB -0.130 40.618 40.800 -0.086 0.000 0.966 61 D HN 0.227 nan 8.370 nan 0.000 0.456 62 M N 0.406 119.983 119.600 -0.038 0.000 2.159 62 M HA -0.029 4.451 4.480 -0.001 0.000 0.263 62 M C 2.362 178.680 176.300 0.029 0.000 1.063 62 M CA 1.115 56.419 55.300 0.008 0.000 1.110 62 M CB -1.466 31.161 32.600 0.044 0.000 1.374 62 M HN 0.030 nan 8.290 nan 0.000 0.411 63 G N -0.279 108.535 108.800 0.024 0.000 2.408 63 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 63 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 63 G C 1.778 176.704 174.900 0.043 0.000 1.150 63 G CA 0.937 46.058 45.100 0.035 0.000 0.776 63 G HN 0.457 nan 8.290 nan 0.000 0.542 64 R N -0.373 120.146 120.500 0.032 0.000 2.073 64 R HA 0.003 4.343 4.340 -0.001 0.000 0.234 64 R C 2.413 178.753 176.300 0.065 0.000 1.134 64 R CA 1.393 57.518 56.100 0.043 0.000 0.952 64 R CB -0.472 29.834 30.300 0.010 0.000 0.850 64 R HN 0.307 nan 8.270 nan 0.000 0.433 65 L N 1.158 122.401 121.223 0.034 0.000 1.970 65 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 65 L C 2.139 179.067 176.870 0.097 0.000 1.071 65 L CA 1.794 56.658 54.840 0.040 0.000 0.751 65 L CB -0.493 41.572 42.059 0.011 0.000 0.889 65 L HN 0.297 nan 8.230 nan 0.000 0.432 66 I N -0.447 120.170 120.570 0.078 0.000 2.163 66 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 66 I C 2.522 178.697 176.117 0.097 0.000 1.085 66 I CA 1.588 62.937 61.300 0.081 0.000 1.347 66 I CB -0.370 37.666 38.000 0.060 0.000 1.044 66 I HN 0.398 nan 8.210 nan 0.000 0.408 67 E N 1.118 121.378 120.200 0.099 0.000 2.051 67 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 67 E C 2.050 178.724 176.600 0.124 0.000 0.991 67 E CA 1.637 58.092 56.400 0.093 0.000 0.799 67 E CB -0.494 29.255 29.700 0.082 0.000 0.748 67 E HN 0.412 nan 8.360 nan 0.000 0.449 68 F N 0.617 120.584 119.950 0.029 0.000 2.134 68 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 68 F C 2.277 178.122 175.800 0.074 0.000 1.097 68 F CA 1.738 59.763 58.000 0.042 0.000 1.264 68 F CB -0.482 38.524 39.000 0.010 0.000 1.001 68 F HN -0.016 nan 8.300 nan 0.000 0.479 69 S N 0.341 116.237 115.700 0.326 0.000 2.382 69 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 69 S C 2.122 176.808 174.600 0.142 0.000 1.027 69 S CA 1.135 59.483 58.200 0.247 0.000 0.991 69 S CB -0.419 62.890 63.200 0.181 0.000 0.823 69 S HN 0.398 nan 8.310 nan 0.000 0.469 70 R N 1.258 121.810 120.500 0.087 0.000 2.073 70 R HA -0.036 4.304 4.340 -0.001 0.000 0.234 70 R C 2.547 178.845 176.300 -0.002 0.000 1.134 70 R CA 1.389 57.515 56.100 0.043 0.000 0.952 70 R CB -0.190 30.129 30.300 0.031 0.000 0.850 70 R HN 0.285 nan 8.270 nan 0.000 0.433 71 R N -0.611 119.859 120.500 -0.050 0.000 2.075 71 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 71 R C 2.146 178.358 176.300 -0.147 0.000 1.126 71 R CA 1.656 57.687 56.100 -0.115 0.000 0.963 71 R CB -0.420 29.779 30.300 -0.169 0.000 0.858 71 R HN 0.249 nan 8.270 nan 0.000 0.435 72 F N 0.457 120.205 119.950 -0.336 0.000 2.234 72 F HA 0.085 4.611 4.527 -0.001 0.000 0.299 72 F C 1.000 176.697 175.800 -0.171 0.000 1.087 72 F CA 1.807 59.627 58.000 -0.300 0.000 1.340 72 F CB 0.106 38.912 39.000 -0.323 0.000 1.031 72 F HN 0.320 nan 8.300 nan 0.000 0.500 73 G N 0.382 109.233 108.800 0.086 0.000 2.414 73 G HA2 0.103 4.063 3.960 -0.001 0.000 0.256 73 G HA3 0.103 4.063 3.960 -0.001 0.000 0.256 73 G C 0.022 175.057 174.900 0.226 0.000 1.128 73 G CA -0.088 45.039 45.100 0.045 0.000 0.944 73 G HN 0.919 nan 8.290 nan 0.000 0.500 74 G N -1.094 107.899 108.800 0.323 0.000 2.680 74 G HA2 0.708 4.668 3.960 -0.001 0.000 0.290 74 G HA3 0.708 4.668 3.960 -0.001 0.000 0.290 74 G C -0.257 174.768 174.900 0.208 0.000 1.355 74 G CA -1.139 44.168 45.100 0.345 0.000 0.903 74 G HN 0.645 nan 8.290 nan 0.000 0.474 75 I N 2.573 123.244 120.570 0.168 0.000 2.396 75 I HA 0.209 4.378 4.170 -0.001 0.000 0.289 75 I C -1.751 174.408 176.117 0.071 0.000 1.056 75 I CA -1.609 59.750 61.300 0.099 0.000 1.365 75 I CB 1.681 39.721 38.000 0.067 0.000 1.407 75 I HN 0.150 nan 8.210 nan 0.000 0.509 76 P HA 0.134 nan 4.420 nan 0.000 0.276 76 P C -0.797 176.518 177.300 0.024 0.000 1.253 76 P CA 0.031 63.161 63.100 0.049 0.000 0.766 76 P CB 1.221 32.955 31.700 0.056 0.000 0.845 77 V N 5.192 125.113 119.914 0.011 0.000 2.656 77 V HA 0.307 4.427 4.120 -0.001 0.000 0.307 77 V C -0.013 176.091 176.094 0.018 0.000 1.051 77 V CA -0.892 61.418 62.300 0.016 0.000 0.893 77 V CB 2.127 33.953 31.823 0.006 0.000 0.999 77 V HN 0.403 nan 8.190 nan 0.000 0.426 78 L N 4.480 125.708 121.223 0.009 0.000 2.282 78 L HA 0.917 5.257 4.340 -0.001 0.000 0.288 78 L C 0.062 176.930 176.870 -0.004 0.000 1.033 78 L CA -0.184 54.631 54.840 -0.042 0.000 0.807 78 L CB 1.150 43.133 42.059 -0.127 0.000 1.209 78 L HN 0.791 nan 8.230 nan 0.000 0.423 79 A N 5.375 128.218 122.820 0.037 0.000 2.319 79 A HA 0.773 5.093 4.320 -0.001 0.000 0.310 79 A C -1.366 176.267 177.584 0.081 0.000 1.152 79 A CA -0.513 51.565 52.037 0.069 0.000 0.783 79 A CB 1.259 20.403 19.000 0.239 0.000 1.184 79 A HN 0.525 nan 8.150 nan 0.000 0.474 80 V N 2.949 122.864 119.914 0.002 0.000 2.487 80 V HA 0.378 4.497 4.120 -0.001 0.000 0.298 80 V C 0.092 175.929 176.094 -0.429 0.000 1.028 80 V CA -0.723 61.452 62.300 -0.207 0.000 0.860 80 V CB 1.836 33.472 31.823 -0.312 0.000 0.991 80 V HN 0.873 nan 8.190 nan 0.000 0.427 81 K N 4.631 124.540 120.400 -0.817 0.000 2.250 81 K HA 0.434 4.754 4.320 -0.001 0.000 0.280 81 K C -1.275 174.904 176.600 -0.702 0.000 1.098 81 K CA -0.368 55.226 56.287 -1.155 0.000 0.916 81 K CB 0.260 31.750 32.500 -1.684 0.000 1.209 81 K HN 0.509 nan 8.250 nan 0.000 0.461 82 F N 5.585 125.320 119.950 -0.358 0.000 2.375 82 F HA 0.218 4.745 4.527 -0.001 0.000 0.362 82 F C 0.476 176.146 175.800 -0.216 0.000 1.129 82 F CA -0.686 57.181 58.000 -0.221 0.000 1.154 82 F CB 0.565 39.475 39.000 -0.151 0.000 1.205 82 F HN 0.248 nan 8.300 nan 0.000 0.513 83 L N 5.098 126.283 121.223 -0.063 0.000 2.514 83 L HA -0.043 4.297 4.340 -0.001 0.000 0.280 83 L C 0.808 177.668 176.870 -0.016 0.000 1.223 83 L CA 0.128 54.925 54.840 -0.072 0.000 0.864 83 L CB 0.016 42.029 42.059 -0.077 0.000 1.118 83 L HN 0.735 nan 8.230 nan 0.000 0.494 84 N N 0.944 119.629 118.700 -0.025 0.000 2.850 84 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 84 N C 0.148 175.653 175.510 -0.007 0.000 1.060 84 N CA 1.099 54.142 53.050 -0.012 0.000 0.825 84 N CB -0.798 37.684 38.487 -0.008 0.000 1.132 84 N HN 0.606 nan 8.380 nan 0.000 0.564 85 V N -3.058 116.854 119.914 -0.003 0.000 3.041 85 V HA 0.524 4.644 4.120 -0.001 0.000 0.243 85 V C 0.668 176.774 176.094 0.020 0.000 1.684 85 V CA 2.119 64.418 62.300 -0.001 0.000 1.063 85 V CB 0.771 32.574 31.823 -0.033 0.000 0.978 85 V HN 0.973 nan 8.190 nan 0.000 0.413 86 G N -0.153 108.652 108.800 0.008 0.000 2.373 86 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.634 86 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.634 86 G C -1.154 173.746 174.900 0.000 0.000 1.267 86 G CA -0.324 44.785 45.100 0.015 0.000 1.008 86 G HN 0.651 nan 8.290 nan 0.000 0.497 87 W N 0.660 121.984 121.300 0.040 0.000 2.251 87 W HA 0.784 5.444 4.660 -0.001 0.000 0.329 87 W C 0.816 177.241 176.519 -0.157 0.000 1.234 87 W CA -0.212 57.068 57.345 -0.108 0.000 1.228 87 W CB 1.067 30.459 29.460 -0.112 0.000 1.135 87 W HN 0.422 nan 8.180 nan 0.000 0.576 88 R N 2.189 122.652 120.500 -0.063 0.000 2.651 88 R HA 0.540 4.879 4.340 -0.001 0.000 0.278 88 R C -1.594 174.584 176.300 -0.204 0.000 1.010 88 R CA -1.398 54.733 56.100 0.050 0.000 0.896 88 R CB 1.590 32.082 30.300 0.320 0.000 1.211 88 R HN 0.426 nan 8.270 nan 0.000 0.456 89 F N 1.392 121.588 119.950 0.409 0.000 2.603 89 F HA 0.670 5.196 4.527 -0.000 0.000 0.317 89 F C -0.278 175.659 175.800 0.227 0.000 1.066 89 F CA -1.155 56.992 58.000 0.244 0.000 0.941 89 F CB 1.808 40.862 39.000 0.091 0.000 1.291 89 F HN 0.256 nan 8.300 nan 0.000 0.472 90 I N 1.164 121.872 120.570 0.230 0.000 2.649 90 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 90 I C -1.008 175.125 176.117 0.026 0.000 1.222 90 I CA -0.493 60.871 61.300 0.108 0.000 1.046 90 I CB 1.900 39.901 38.000 0.002 0.000 1.272 90 I HN 0.684 nan 8.210 nan 0.000 0.425 91 E N 6.909 127.124 120.200 0.025 0.000 2.217 91 E HA 0.419 4.769 4.350 -0.001 0.000 0.279 91 E C -0.750 175.831 176.600 -0.032 0.000 1.068 91 E CA -0.582 55.820 56.400 0.003 0.000 0.882 91 E CB 0.896 30.601 29.700 0.008 0.000 1.039 91 E HN 0.539 nan 8.360 nan 0.000 0.418 92 V N 2.760 122.656 119.914 -0.030 0.000 2.488 92 V HA 0.296 4.416 4.120 -0.001 0.000 0.277 92 V C 0.182 176.259 176.094 -0.028 0.000 1.046 92 V CA -0.659 61.609 62.300 -0.054 0.000 0.986 92 V CB 1.299 33.122 31.823 0.001 0.000 0.989 92 V HN 0.580 nan 8.190 nan 0.000 0.475 93 S N 5.846 121.516 115.700 -0.051 0.000 2.584 93 S HA 0.487 4.956 4.470 -0.001 0.000 0.273 93 S C -0.968 173.631 174.600 -0.003 0.000 1.311 93 S CA -1.125 57.062 58.200 -0.022 0.000 1.034 93 S CB 1.258 64.439 63.200 -0.033 0.000 0.939 93 S HN 0.863 nan 8.310 nan 0.000 0.513 94 P HA 0.027 nan 4.420 nan 0.000 0.239 94 P C 0.209 177.521 177.300 0.020 0.000 1.184 94 P CA 0.689 63.802 63.100 0.022 0.000 0.760 94 P CB 0.045 31.760 31.700 0.024 0.000 0.884 95 K N 0.117 120.523 120.400 0.011 0.000 2.393 95 K HA 0.172 4.492 4.320 -0.001 0.000 0.193 95 K C 1.262 177.872 176.600 0.017 0.000 1.026 95 K CA 0.161 56.455 56.287 0.012 0.000 1.064 95 K CB 0.185 32.689 32.500 0.006 0.000 0.833 95 K HN 0.345 nan 8.250 nan 0.000 0.521 96 I N -1.017 119.562 120.570 0.015 0.000 2.493 96 I HA 0.231 4.401 4.170 -0.001 0.000 0.298 96 I C 0.502 176.673 176.117 0.090 0.000 0.998 96 I CA -0.656 60.665 61.300 0.036 0.000 1.137 96 I CB 1.732 39.710 38.000 -0.038 0.000 1.310 96 I HN 0.015 nan 8.210 nan 0.000 0.445 97 E N 3.688 123.962 120.200 0.124 0.000 2.500 97 E HA 0.367 4.716 4.350 -0.001 0.000 0.217 97 E C -0.351 176.314 176.600 0.107 0.000 0.848 97 E CA -0.473 55.993 56.400 0.109 0.000 1.217 97 E CB 0.855 30.597 29.700 0.070 0.000 1.217 97 E HN 0.653 nan 8.360 nan 0.000 0.573 98 K N 0.356 120.857 120.400 0.168 0.000 2.546 98 K HA 0.509 4.828 4.320 -0.001 0.000 0.264 98 K C -1.716 175.003 176.600 0.198 0.000 0.937 98 K CA -0.757 55.534 56.287 0.006 0.000 0.833 98 K CB 2.232 34.718 32.500 -0.024 0.000 1.378 98 K HN 0.094 nan 8.250 nan 0.000 0.432 99 F N -2.328 117.501 119.950 -0.201 0.000 2.799 99 F HA 0.441 4.967 4.527 -0.000 0.000 0.316 99 F C -1.681 174.100 175.800 -0.032 0.000 1.155 99 F CA -1.263 56.707 58.000 -0.051 0.000 0.916 99 F CB 0.447 39.459 39.000 0.019 0.000 1.294 99 F HN 0.069 nan 8.300 nan 0.000 0.447 100 V N 2.529 122.621 119.914 0.296 0.000 2.370 100 V HA 0.392 4.512 4.120 -0.001 0.000 0.279 100 V C -0.907 175.467 176.094 0.466 0.000 1.029 100 V CA -0.379 62.101 62.300 0.300 0.000 0.870 100 V CB 1.085 33.095 31.823 0.311 0.000 0.984 100 V HN 0.649 nan 8.190 nan 0.000 0.451 101 F N 4.942 125.054 119.950 0.269 0.000 2.420 101 F HA 0.689 5.215 4.527 -0.001 0.000 0.342 101 F C 0.570 176.581 175.800 0.352 0.000 1.113 101 F CA -0.422 57.794 58.000 0.360 0.000 1.059 101 F CB 1.612 40.841 39.000 0.382 0.000 1.128 101 F HN 0.619 nan 8.300 nan 0.000 0.475 102 T N 3.891 118.228 114.554 -0.362 0.000 2.924 102 T HA 0.452 4.802 4.350 -0.001 0.000 0.291 102 T C -2.230 171.880 174.700 -0.983 0.000 1.045 102 T CA -2.089 59.686 62.100 -0.543 0.000 1.015 102 T CB 2.003 70.692 68.868 -0.298 0.000 1.103 102 T HN 0.342 nan 8.240 nan 0.000 0.496 103 P HA -0.093 nan 4.420 nan 0.000 0.217 103 P C 1.422 178.462 177.300 -0.435 0.000 1.148 103 P CA 1.038 63.655 63.100 -0.804 0.000 0.828 103 P CB -0.016 31.254 31.700 -0.717 0.000 0.783 104 S N 0.006 115.493 115.700 -0.355 0.000 2.470 104 S HA -0.041 4.429 4.470 -0.001 0.000 0.225 104 S C 1.999 176.504 174.600 -0.159 0.000 1.006 104 S CA 1.136 59.217 58.200 -0.198 0.000 0.934 104 S CB -0.647 62.464 63.200 -0.149 0.000 0.778 104 S HN 0.365 nan 8.310 nan 0.000 0.517 105 S N 0.909 116.467 115.700 -0.237 0.000 2.561 105 S HA 0.227 4.696 4.470 -0.001 0.000 0.225 105 S C 0.901 175.521 174.600 0.033 0.000 0.977 105 S CA 0.176 58.318 58.200 -0.096 0.000 0.926 105 S CB -0.074 63.094 63.200 -0.053 0.000 0.769 105 S HN 0.396 nan 8.310 nan 0.000 0.533 106 G N 0.619 109.376 108.800 -0.071 0.000 2.667 106 G HA2 0.651 4.611 3.960 -0.001 0.000 0.310 106 G HA3 0.651 4.611 3.960 -0.001 0.000 0.310 106 G C -0.628 174.389 174.900 0.195 0.000 1.259 106 G CA -0.346 44.923 45.100 0.282 0.000 1.019 106 G HN 0.823 nan 8.290 nan 0.000 0.496 107 V N -1.986 118.102 119.914 0.290 0.000 3.113 107 V HA 0.869 4.989 4.120 -0.001 0.000 0.316 107 V C 0.427 176.723 176.094 0.337 0.000 1.125 107 V CA -0.218 62.222 62.300 0.232 0.000 1.026 107 V CB 1.273 33.204 31.823 0.179 0.000 1.080 107 V HN 1.219 nan 8.190 nan 0.000 0.444 108 S N 1.597 117.449 115.700 0.253 0.000 2.614 108 S HA 0.326 4.795 4.470 -0.001 0.000 0.265 108 S C 1.030 175.778 174.600 0.245 0.000 1.303 108 S CA -0.104 58.276 58.200 0.300 0.000 1.000 108 S CB 0.903 64.210 63.200 0.179 0.000 0.935 108 S HN 1.053 nan 8.310 nan 0.000 0.551 109 L N 0.411 121.746 121.223 0.186 0.000 2.042 109 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 109 L C 2.473 179.172 176.870 -0.286 0.000 1.076 109 L CA 1.992 56.637 54.840 -0.324 0.000 0.749 109 L CB -0.682 41.172 42.059 -0.340 0.000 0.893 109 L HN 0.769 nan 8.230 nan 0.000 0.432 110 E N -0.670 119.467 120.200 -0.106 0.000 2.085 110 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 110 E C 1.971 178.549 176.600 -0.035 0.000 0.994 110 E CA 1.551 57.922 56.400 -0.048 0.000 0.801 110 E CB -0.651 29.084 29.700 0.058 0.000 0.743 110 E HN 0.450 nan 8.360 nan 0.000 0.453 111 V N 0.239 120.151 119.914 -0.003 0.000 2.379 111 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 111 V C 2.039 178.123 176.094 -0.017 0.000 1.044 111 V CA 1.371 63.677 62.300 0.010 0.000 1.036 111 V CB -0.275 31.575 31.823 0.045 0.000 0.664 111 V HN 0.312 nan 8.190 nan 0.000 0.453 112 L N -0.276 120.916 121.223 -0.051 0.000 2.043 112 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 112 L C 1.986 178.788 176.870 -0.114 0.000 1.075 112 L CA 2.414 57.200 54.840 -0.090 0.000 0.752 112 L CB -0.315 41.617 42.059 -0.213 0.000 0.891 112 L HN 0.380 nan 8.230 nan 0.000 0.432 113 L N -1.904 119.229 121.223 -0.150 0.000 2.255 113 L HA 0.469 4.809 4.340 -0.001 0.000 0.196 113 L C 1.083 177.943 176.870 -0.018 0.000 1.202 113 L CA 0.298 55.084 54.840 -0.089 0.000 0.819 113 L CB -0.862 41.115 42.059 -0.137 0.000 1.006 113 L HN 0.318 nan 8.230 nan 0.000 0.480 114 G N 0.000 108.798 108.800 -0.003 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.116 45.100 0.027 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925