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 2ras_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTEHDAXRAR LVDVAQAIVE ERGGAGLTLS ELAARAGISQ ANLSRYFETR DATA SEQUENCE EDLXEAIADY WFHPXVEIXE DVLASDLPPR RKXYEFFARR FVVXRRKWEA DATA SEQUENCE DPVKLQTYIE VGNDYFEQVR SYIDLADHYL GEIIGEAXSD GAFSGLEVDE DATA SEQUENCE TISLVNQXCA PYCALNTXTT FXERLSEDKL ARIVDAVFDG LSAQDRGARS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 5 G C 0.000 174.944 174.900 0.073 0.000 0.946 5 G CA 0.000 45.114 45.100 0.023 0.000 0.502 6 T N 1.099 115.688 114.554 0.058 0.000 2.857 6 T HA 0.166 4.497 4.350 -0.032 0.000 0.266 6 T C 2.591 177.332 174.700 0.069 0.000 1.048 6 T CA 2.735 64.870 62.100 0.058 0.000 1.139 6 T CB -0.469 68.422 68.868 0.038 0.000 0.874 6 T HN 0.779 nan 8.240 nan 0.000 0.455 7 E N 1.757 122.001 120.200 0.073 0.000 2.118 7 E HA -0.257 4.074 4.350 -0.032 0.000 0.195 7 E C 1.887 178.553 176.600 0.111 0.000 0.992 7 E CA 1.621 58.064 56.400 0.072 0.000 0.804 7 E CB -1.179 28.561 29.700 0.067 0.000 0.741 7 E HN 0.764 nan 8.360 nan 0.000 0.458 8 H N 0.909 120.021 119.070 0.070 0.000 2.326 8 H HA -0.096 4.441 4.556 -0.032 0.000 0.301 8 H C 1.362 176.771 175.328 0.135 0.000 1.081 8 H CA 1.879 58.017 56.048 0.150 0.000 1.334 8 H CB -0.040 29.753 29.762 0.052 0.000 1.385 8 H HN 0.393 nan 8.280 nan 0.000 0.504 9 D N 1.022 121.524 120.400 0.171 0.000 2.178 9 D HA 0.022 4.643 4.640 -0.032 0.000 0.202 9 D C 1.162 177.452 176.300 -0.018 0.000 0.974 9 D CA 0.820 54.863 54.000 0.073 0.000 0.841 9 D CB -0.380 40.476 40.800 0.094 0.000 0.953 9 D HN 0.424 nan 8.370 nan 0.000 0.478 13 A N 1.493 124.207 122.820 -0.177 0.000 1.933 13 A HA -0.092 4.209 4.320 -0.032 0.000 0.218 13 A C 1.915 179.359 177.584 -0.234 0.000 1.175 13 A CA 1.419 53.340 52.037 -0.193 0.000 0.628 13 A CB -0.416 18.515 19.000 -0.115 0.000 0.814 13 A HN 0.309 nan 8.150 nan 0.000 0.444 14 R N -0.717 119.671 120.500 -0.187 0.000 2.092 14 R HA -0.015 4.306 4.340 -0.032 0.000 0.231 14 R C 2.027 178.227 176.300 -0.166 0.000 1.119 14 R CA 1.355 57.358 56.100 -0.162 0.000 0.970 14 R CB -0.448 29.768 30.300 -0.140 0.000 0.864 14 R HN 0.519 nan 8.270 nan 0.000 0.440 15 L N 0.034 121.154 121.223 -0.172 0.000 2.056 15 L HA -0.154 4.167 4.340 -0.032 0.000 0.207 15 L C 2.326 179.161 176.870 -0.059 0.000 1.078 15 L CA 0.892 55.683 54.840 -0.082 0.000 0.749 15 L CB -0.380 41.681 42.059 0.003 0.000 0.901 15 L HN 0.021 nan 8.230 nan 0.000 0.433 16 V N -0.326 119.533 119.914 -0.092 0.000 2.407 16 V HA -0.321 3.780 4.120 -0.032 0.000 0.248 16 V C 2.298 178.198 176.094 -0.323 0.000 1.055 16 V CA 2.008 64.178 62.300 -0.216 0.000 1.049 16 V CB -0.538 31.093 31.823 -0.320 0.000 0.662 16 V HN 0.540 nan 8.190 nan 0.000 0.455 17 D N 0.236 120.401 120.400 -0.391 0.000 2.097 17 D HA -0.137 4.484 4.640 -0.032 0.000 0.195 17 D C 2.117 178.378 176.300 -0.064 0.000 0.989 17 D CA 1.534 55.416 54.000 -0.196 0.000 0.827 17 D CB 0.173 40.887 40.800 -0.143 0.000 0.966 17 D HN 0.317 nan 8.370 nan 0.000 0.456 18 V N 1.558 121.427 119.914 -0.076 0.000 2.343 18 V HA -0.223 3.878 4.120 -0.032 0.000 0.247 18 V C 2.747 178.827 176.094 -0.024 0.000 1.051 18 V CA 1.725 63.999 62.300 -0.043 0.000 1.036 18 V CB -0.849 30.946 31.823 -0.048 0.000 0.654 18 V HN 0.244 nan 8.190 nan 0.000 0.451 19 A N -0.348 122.449 122.820 -0.039 0.000 1.883 19 A HA -0.340 3.961 4.320 -0.032 0.000 0.217 19 A C 2.272 179.899 177.584 0.071 0.000 1.186 19 A CA 2.293 54.319 52.037 -0.017 0.000 0.624 19 A CB -0.604 18.345 19.000 -0.087 0.000 0.822 19 A HN 0.628 nan 8.150 nan 0.000 0.444 20 Q N -0.466 119.391 119.800 0.095 0.000 2.084 20 Q HA -0.122 4.199 4.340 -0.032 0.000 0.202 20 Q C 2.103 178.147 176.000 0.074 0.000 0.978 20 Q CA 1.893 57.775 55.803 0.132 0.000 0.844 20 Q CB -0.407 28.337 28.738 0.010 0.000 0.898 20 Q HN 0.580 nan 8.270 nan 0.000 0.426 21 A N 0.660 123.499 122.820 0.031 0.000 1.902 21 A HA -0.165 4.136 4.320 -0.032 0.000 0.217 21 A C 2.015 179.628 177.584 0.048 0.000 1.181 21 A CA 1.463 53.513 52.037 0.021 0.000 0.623 21 A CB -0.668 18.332 19.000 -0.001 0.000 0.818 21 A HN 0.514 nan 8.150 nan 0.000 0.443 22 I N -0.524 120.076 120.570 0.050 0.000 2.179 22 I HA -0.215 3.936 4.170 -0.032 0.000 0.242 22 I C 2.363 178.529 176.117 0.082 0.000 1.088 22 I CA 1.098 62.428 61.300 0.049 0.000 1.357 22 I CB -0.371 37.648 38.000 0.030 0.000 1.051 22 I HN 0.154 nan 8.210 nan 0.000 0.409 23 V N 0.818 120.814 119.914 0.137 0.000 2.282 23 V HA -0.324 3.777 4.120 -0.032 0.000 0.249 23 V C 2.392 178.601 176.094 0.191 0.000 1.057 23 V CA 2.093 64.504 62.300 0.185 0.000 1.032 23 V CB -0.724 31.292 31.823 0.321 0.000 0.645 23 V HN 0.455 nan 8.190 nan 0.000 0.447 24 E N -0.269 120.063 120.200 0.220 0.000 2.077 24 E HA -0.257 4.074 4.350 -0.032 0.000 0.193 24 E C 2.257 178.918 176.600 0.101 0.000 0.989 24 E CA 1.517 58.024 56.400 0.178 0.000 0.800 24 E CB -0.177 29.608 29.700 0.142 0.000 0.746 24 E HN 0.699 nan 8.360 nan 0.000 0.452 25 E N 0.503 120.745 120.200 0.070 0.000 2.077 25 E HA -0.159 4.172 4.350 -0.032 0.000 0.193 25 E C 1.969 178.591 176.600 0.037 0.000 0.989 25 E CA 0.824 57.248 56.400 0.041 0.000 0.800 25 E CB -0.023 29.694 29.700 0.027 0.000 0.746 25 E HN 0.117 nan 8.360 nan 0.000 0.452 26 R N -0.506 120.021 120.500 0.044 0.000 2.323 26 R HA 0.039 4.360 4.340 -0.032 0.000 0.198 26 R C 0.985 177.304 176.300 0.032 0.000 0.988 26 R CA 0.527 56.646 56.100 0.032 0.000 1.041 26 R CB 0.304 30.622 30.300 0.029 0.000 0.926 26 R HN 0.263 nan 8.270 nan 0.000 0.476 27 G N 0.047 108.875 108.800 0.047 0.000 2.147 27 G HA2 -0.253 3.687 3.960 -0.032 0.000 0.244 27 G HA3 -0.253 3.687 3.960 -0.032 0.000 0.244 27 G C 0.530 175.446 174.900 0.026 0.000 1.005 27 G CA 0.369 45.494 45.100 0.042 0.000 0.713 27 G HN 0.699 nan 8.290 nan 0.000 0.515 28 G N -0.780 108.038 108.800 0.030 0.000 2.222 28 G HA2 0.413 4.354 3.960 -0.032 0.000 0.218 28 G HA3 0.413 4.354 3.960 -0.032 0.000 0.218 28 G C 0.823 175.712 174.900 -0.018 0.000 1.450 28 G CA 1.265 46.354 45.100 -0.019 0.000 1.361 28 G HN 2.112 nan 8.290 nan 0.000 0.474 29 A N 0.282 123.084 122.820 -0.029 0.000 2.366 29 A HA 0.671 4.972 4.320 -0.032 0.000 0.249 29 A C 1.694 179.275 177.584 -0.005 0.000 1.084 29 A CA 2.084 54.108 52.037 -0.022 0.000 0.794 29 A CB 0.214 19.197 19.000 -0.028 0.000 1.034 29 A HN 2.847 nan 8.150 nan 0.000 0.491 30 G N -0.792 108.006 108.800 -0.003 0.000 2.205 30 G HA2 -0.013 3.928 3.960 -0.032 0.000 0.180 30 G HA3 -0.013 3.928 3.960 -0.032 0.000 0.180 30 G C -0.026 174.876 174.900 0.004 0.000 1.004 30 G CA 0.029 45.130 45.100 0.001 0.000 0.670 30 G HN 1.470 nan 8.290 nan 0.000 0.496 31 L N 3.199 124.425 121.223 0.005 0.000 2.462 31 L HA 0.657 4.978 4.340 -0.032 0.000 0.272 31 L C 0.766 177.630 176.870 -0.010 0.000 1.166 31 L CA 1.043 55.884 54.840 0.001 0.000 0.880 31 L CB 0.672 42.733 42.059 0.004 0.000 1.142 31 L HN 0.529 nan 8.230 nan 0.000 0.473 32 T N 1.844 116.391 114.554 -0.012 0.000 2.907 32 T HA 0.421 4.752 4.350 -0.032 0.000 0.292 32 T C 1.230 175.919 174.700 -0.018 0.000 1.043 32 T CA -0.865 61.227 62.100 -0.012 0.000 1.003 32 T CB 0.980 69.846 68.868 -0.003 0.000 1.084 32 T HN 0.542 nan 8.240 nan 0.000 0.483 33 L N 1.390 122.605 121.223 -0.014 0.000 2.079 33 L HA -0.099 4.222 4.340 -0.032 0.000 0.210 33 L C 3.083 179.963 176.870 0.017 0.000 1.081 33 L CA 1.663 56.504 54.840 0.002 0.000 0.752 33 L CB -0.704 41.371 42.059 0.027 0.000 0.896 33 L HN 0.911 nan 8.230 nan 0.000 0.433 34 S N -0.180 115.529 115.700 0.015 0.000 2.359 34 S HA -0.309 4.142 4.470 -0.032 0.000 0.223 34 S C 2.018 176.625 174.600 0.012 0.000 1.039 34 S CA 2.078 60.288 58.200 0.016 0.000 1.042 34 S CB -0.198 63.009 63.200 0.012 0.000 0.915 34 S HN 0.518 nan 8.310 nan 0.000 0.439 35 E N -0.318 119.885 120.200 0.005 0.000 2.106 35 E HA -0.134 4.197 4.350 -0.032 0.000 0.192 35 E C 2.151 178.751 176.600 0.000 0.000 0.984 35 E CA 1.117 57.519 56.400 0.003 0.000 0.806 35 E CB -0.259 29.442 29.700 0.001 0.000 0.750 35 E HN 0.468 nan 8.360 nan 0.000 0.458 36 L N 1.086 122.307 121.223 -0.005 0.000 2.012 36 L HA -0.146 4.175 4.340 -0.032 0.000 0.210 36 L C 2.274 179.148 176.870 0.007 0.000 1.073 36 L CA 2.315 57.150 54.840 -0.009 0.000 0.748 36 L CB -0.928 41.114 42.059 -0.029 0.000 0.891 36 L HN 0.168 nan 8.230 nan 0.000 0.431 37 A N -0.545 122.289 122.820 0.024 0.000 1.883 37 A HA -0.144 4.157 4.320 -0.032 0.000 0.217 37 A C 2.460 180.054 177.584 0.017 0.000 1.186 37 A CA 2.122 54.179 52.037 0.033 0.000 0.624 37 A CB -1.278 17.750 19.000 0.046 0.000 0.822 37 A HN 0.592 nan 8.150 nan 0.000 0.444 38 A N -0.712 122.116 122.820 0.013 0.000 1.902 38 A HA -0.161 4.140 4.320 -0.032 0.000 0.217 38 A C 2.254 179.839 177.584 0.001 0.000 1.181 38 A CA 1.514 53.556 52.037 0.008 0.000 0.623 38 A CB -0.429 18.575 19.000 0.007 0.000 0.818 38 A HN 0.425 nan 8.150 nan 0.000 0.443 39 R N -0.692 119.807 120.500 -0.002 0.000 2.090 39 R HA 0.039 4.360 4.340 -0.032 0.000 0.228 39 R C 2.200 178.491 176.300 -0.014 0.000 1.110 39 R CA 1.234 57.329 56.100 -0.008 0.000 0.973 39 R CB -0.746 29.548 30.300 -0.009 0.000 0.869 39 R HN 0.507 nan 8.270 nan 0.000 0.440 40 A N -0.109 122.701 122.820 -0.016 0.000 2.169 40 A HA 0.198 4.499 4.320 -0.032 0.000 0.212 40 A C 1.329 178.898 177.584 -0.024 0.000 1.153 40 A CA 0.949 52.968 52.037 -0.030 0.000 0.756 40 A CB -0.098 18.876 19.000 -0.043 0.000 0.813 40 A HN 0.421 nan 8.150 nan 0.000 0.471 41 G N -0.416 108.378 108.800 -0.010 0.000 2.147 41 G HA2 -0.235 3.706 3.960 -0.032 0.000 0.244 41 G HA3 -0.235 3.706 3.960 -0.032 0.000 0.244 41 G C 0.188 175.091 174.900 0.005 0.000 1.005 41 G CA 0.527 45.625 45.100 -0.004 0.000 0.713 41 G HN 1.377 nan 8.290 nan 0.000 0.515 42 I N -2.288 118.290 120.570 0.013 0.000 3.067 42 I HA 0.896 5.047 4.170 -0.032 0.000 0.312 42 I C 0.517 176.660 176.117 0.044 0.000 1.073 42 I CA -0.673 60.648 61.300 0.036 0.000 1.016 42 I CB 2.018 40.050 38.000 0.053 0.000 1.227 42 I HN 0.286 nan 8.210 nan 0.000 0.456 43 S N 1.527 117.259 115.700 0.054 0.000 2.652 43 S HA 0.283 4.734 4.470 -0.032 0.000 0.270 43 S C 0.598 175.237 174.600 0.065 0.000 1.243 43 S CA -0.539 57.691 58.200 0.050 0.000 0.999 43 S CB 1.636 64.862 63.200 0.043 0.000 0.973 43 S HN 0.815 nan 8.310 nan 0.000 0.544 44 Q N 0.660 120.494 119.800 0.055 0.000 2.135 44 Q HA -0.130 4.191 4.340 -0.032 0.000 0.204 44 Q C 2.457 178.499 176.000 0.071 0.000 0.981 44 Q CA 1.591 57.432 55.803 0.064 0.000 0.856 44 Q CB -0.600 28.166 28.738 0.047 0.000 0.902 44 Q HN 0.924 nan 8.270 nan 0.000 0.425 45 A N 1.375 124.228 122.820 0.055 0.000 1.902 45 A HA -0.207 4.094 4.320 -0.032 0.000 0.217 45 A C 1.918 179.534 177.584 0.054 0.000 1.181 45 A CA 1.456 53.521 52.037 0.046 0.000 0.623 45 A CB -0.590 18.428 19.000 0.030 0.000 0.818 45 A HN 0.324 nan 8.150 nan 0.000 0.443 46 N N -0.225 118.518 118.700 0.072 0.000 2.188 46 N HA -0.115 4.606 4.740 -0.032 0.000 0.184 46 N C 1.688 177.307 175.510 0.181 0.000 1.018 46 N CA 1.381 54.490 53.050 0.099 0.000 0.858 46 N CB -0.216 38.340 38.487 0.116 0.000 0.989 46 N HN 0.347 nan 8.380 nan 0.000 0.426 47 L N 1.565 122.910 121.223 0.203 0.000 2.083 47 L HA -0.098 4.223 4.340 -0.032 0.000 0.209 47 L C 2.340 179.374 176.870 0.274 0.000 1.083 47 L CA 1.687 56.707 54.840 0.300 0.000 0.752 47 L CB -0.947 41.249 42.059 0.228 0.000 0.899 47 L HN 0.208 nan 8.230 nan 0.000 0.433 48 S N -0.901 114.891 115.700 0.153 0.000 2.469 48 S HA -0.148 4.303 4.470 -0.032 0.000 0.238 48 S C 2.257 176.862 174.600 0.009 0.000 0.998 48 S CA 0.893 59.155 58.200 0.103 0.000 0.957 48 S CB -0.915 62.327 63.200 0.069 0.000 0.764 48 S HN 0.561 nan 8.310 nan 0.000 0.514 49 R N 0.386 120.833 120.500 -0.088 0.000 2.148 49 R HA 0.122 4.443 4.340 -0.032 0.000 0.227 49 R C 1.766 177.817 176.300 -0.414 0.000 1.103 49 R CA 1.515 57.447 56.100 -0.279 0.000 0.983 49 R CB -1.602 28.445 30.300 -0.422 0.000 0.874 49 R HN 0.792 nan 8.270 nan 0.000 0.451 50 Y N -1.832 118.364 120.300 -0.173 0.000 2.441 50 Y HA 0.396 4.926 4.550 -0.032 0.000 0.288 50 Y C 0.081 175.495 175.900 -0.810 0.000 1.118 50 Y CA -0.341 57.424 58.100 -0.557 0.000 1.215 50 Y CB 0.608 38.559 38.460 -0.849 0.000 1.118 50 Y HN 0.167 nan 8.280 nan 0.000 0.547 51 F N -0.180 119.859 119.950 0.148 0.000 2.646 51 F HA 0.471 4.979 4.527 -0.032 0.000 0.364 51 F C 0.883 176.717 175.800 0.057 0.000 1.137 51 F CA -1.049 57.003 58.000 0.086 0.000 1.085 51 F CB 0.430 39.474 39.000 0.074 0.000 1.331 51 F HN 0.014 nan 8.300 nan 0.000 0.472 52 E N 0.980 121.273 120.200 0.155 0.000 2.118 52 E HA -0.036 4.295 4.350 -0.032 0.000 0.195 52 E C 1.045 177.705 176.600 0.100 0.000 0.992 52 E CA 1.832 58.288 56.400 0.093 0.000 0.804 52 E CB -0.461 29.271 29.700 0.054 0.000 0.741 52 E HN 0.526 nan 8.360 nan 0.000 0.458 53 T N -4.998 109.628 114.554 0.120 0.000 2.916 53 T HA 0.506 4.837 4.350 -0.032 0.000 0.292 53 T C 0.763 175.519 174.700 0.092 0.000 1.064 53 T CA -0.151 62.002 62.100 0.089 0.000 1.011 53 T CB 2.170 71.077 68.868 0.065 0.000 1.152 53 T HN 0.153 nan 8.240 nan 0.000 0.510 54 R N 0.262 120.794 120.500 0.054 0.000 2.091 54 R HA -0.155 4.166 4.340 -0.032 0.000 0.238 54 R C 1.939 178.247 176.300 0.013 0.000 1.136 54 R CA 2.006 58.119 56.100 0.022 0.000 0.959 54 R CB -0.413 29.894 30.300 0.012 0.000 0.856 54 R HN 0.805 nan 8.270 nan 0.000 0.437 55 E N 1.042 121.260 120.200 0.030 0.000 2.118 55 E HA -0.194 4.137 4.350 -0.032 0.000 0.195 55 E C 1.384 178.009 176.600 0.041 0.000 0.992 55 E CA 1.971 58.389 56.400 0.029 0.000 0.804 55 E CB -0.229 29.491 29.700 0.033 0.000 0.741 55 E HN 0.345 nan 8.360 nan 0.000 0.458 56 D N -0.080 120.368 120.400 0.080 0.000 2.117 56 D HA -0.125 4.496 4.640 -0.032 0.000 0.197 56 D C 1.098 177.476 176.300 0.129 0.000 0.987 56 D CA 0.412 54.496 54.000 0.139 0.000 0.829 56 D CB -0.432 40.499 40.800 0.218 0.000 0.961 56 D HN 0.196 nan 8.370 nan 0.000 0.460 60 A N 2.211 125.051 122.820 0.032 0.000 1.877 60 A HA -0.130 4.171 4.320 -0.032 0.000 0.216 60 A C 2.206 179.828 177.584 0.064 0.000 1.186 60 A CA 1.999 54.085 52.037 0.082 0.000 0.620 60 A CB -1.039 18.081 19.000 0.200 0.000 0.822 60 A HN 0.376 nan 8.150 nan 0.000 0.443 61 I N -2.625 117.958 120.570 0.022 0.000 2.315 61 I HA -0.067 4.084 4.170 -0.032 0.000 0.248 61 I C 2.417 178.571 176.117 0.061 0.000 1.117 61 I CA 1.433 62.817 61.300 0.141 0.000 1.404 61 I CB -0.610 37.502 38.000 0.187 0.000 1.071 61 I HN 0.197 nan 8.210 nan 0.000 0.419 62 A N 1.855 124.473 122.820 -0.337 0.000 1.858 62 A HA -0.213 4.088 4.320 -0.032 0.000 0.216 62 A C 1.940 179.339 177.584 -0.308 0.000 1.190 62 A CA 2.196 53.652 52.037 -0.969 0.000 0.617 62 A CB -0.851 17.513 19.000 -1.060 0.000 0.827 62 A HN 0.491 nan 8.150 nan 0.000 0.443 63 D N -1.781 118.564 120.400 -0.093 0.000 2.149 63 D HA -0.157 4.464 4.640 -0.032 0.000 0.198 63 D C 1.556 177.946 176.300 0.150 0.000 0.990 63 D CA 1.525 55.555 54.000 0.050 0.000 0.839 63 D CB -0.378 40.455 40.800 0.055 0.000 0.948 63 D HN 0.641 nan 8.370 nan 0.000 0.460 64 Y N -0.228 120.095 120.300 0.039 0.000 2.544 64 Y HA -0.028 4.502 4.550 -0.033 0.000 0.286 64 Y C 2.004 177.958 175.900 0.091 0.000 1.141 64 Y CA 0.213 58.356 58.100 0.072 0.000 1.299 64 Y CB -0.140 38.341 38.460 0.034 0.000 1.030 64 Y HN 0.028 nan 8.280 nan 0.000 0.543 65 W N 0.381 121.580 121.300 -0.169 0.000 2.302 65 W HA -0.331 4.314 4.660 -0.026 0.000 0.320 65 W C 0.645 176.810 176.519 -0.589 0.000 1.241 65 W CA 2.173 59.279 57.345 -0.397 0.000 1.264 65 W CB -0.692 28.474 29.460 -0.491 0.000 1.154 65 W HN 0.175 nan 8.180 nan 0.000 0.483 66 F N -1.256 118.656 119.950 -0.063 0.000 2.727 66 F HA 0.050 4.557 4.527 -0.034 0.000 0.302 66 F C 1.893 177.516 175.800 -0.294 0.000 1.097 66 F CA 0.788 58.610 58.000 -0.297 0.000 1.330 66 F CB -1.203 37.507 39.000 -0.482 0.000 1.084 66 F HN -0.090 nan 8.300 nan 0.000 0.578 67 H N 0.730 119.678 119.070 -0.202 0.000 2.352 67 H HA -0.021 4.515 4.556 -0.032 0.000 0.299 67 H C -1.519 173.710 175.328 -0.165 0.000 1.097 67 H CA 1.086 57.045 56.048 -0.147 0.000 1.311 67 H CB -1.138 28.559 29.762 -0.108 0.000 1.377 67 H HN 0.020 nan 8.280 nan 0.000 0.504 71 E N 0.878 120.946 120.200 -0.219 0.000 2.085 71 E HA -0.107 4.224 4.350 -0.032 0.000 0.194 71 E C 0.860 177.407 176.600 -0.088 0.000 0.994 71 E CA 1.513 57.810 56.400 -0.172 0.000 0.801 71 E CB 0.087 29.657 29.700 -0.217 0.000 0.743 71 E HN 0.544 nan 8.360 nan 0.000 0.453 75 D N 1.372 121.723 120.400 -0.082 0.000 2.117 75 D HA -0.096 4.525 4.640 -0.032 0.000 0.197 75 D C 1.983 178.256 176.300 -0.045 0.000 0.987 75 D CA 1.203 55.173 54.000 -0.050 0.000 0.829 75 D CB 0.011 40.791 40.800 -0.032 0.000 0.961 75 D HN 0.007 nan 8.370 nan 0.000 0.460 76 V N 0.771 120.661 119.914 -0.041 0.000 2.295 76 V HA -0.221 3.880 4.120 -0.032 0.000 0.246 76 V C 2.499 178.570 176.094 -0.039 0.000 1.049 76 V CA 1.157 63.449 62.300 -0.012 0.000 1.024 76 V CB -0.407 31.441 31.823 0.041 0.000 0.648 76 V HN 0.113 nan 8.190 nan 0.000 0.447 77 L N 0.355 121.520 121.223 -0.097 0.000 2.131 77 L HA -0.072 4.249 4.340 -0.032 0.000 0.210 77 L C 2.432 179.249 176.870 -0.088 0.000 1.092 77 L CA 2.039 56.802 54.840 -0.129 0.000 0.759 77 L CB -0.916 40.984 42.059 -0.265 0.000 0.903 77 L HN 0.302 nan 8.230 nan 0.000 0.435 78 A N -1.262 121.510 122.820 -0.080 0.000 2.167 78 A HA 0.035 4.336 4.320 -0.032 0.000 0.214 78 A C 1.506 179.073 177.584 -0.027 0.000 1.151 78 A CA 0.673 52.683 52.037 -0.045 0.000 0.735 78 A CB -0.633 18.344 19.000 -0.038 0.000 0.802 78 A HN 0.442 nan 8.150 nan 0.000 0.467 79 S N -0.986 114.699 115.700 -0.025 0.000 2.608 79 S HA 0.418 4.869 4.470 -0.032 0.000 0.261 79 S C 0.628 175.221 174.600 -0.012 0.000 1.314 79 S CA 0.382 58.574 58.200 -0.013 0.000 0.992 79 S CB 0.759 63.955 63.200 -0.007 0.000 0.935 79 S HN 0.593 nan 8.310 nan 0.000 0.564 80 D N 0.152 120.547 120.400 -0.008 0.000 2.328 80 D HA 0.380 5.001 4.640 -0.032 0.000 0.221 80 D C 0.640 176.934 176.300 -0.010 0.000 1.072 80 D CA -0.192 53.803 54.000 -0.008 0.000 0.850 80 D CB -0.451 40.345 40.800 -0.007 0.000 0.922 80 D HN 0.562 nan 8.370 nan 0.000 0.516 81 L N 0.910 122.128 121.223 -0.009 0.000 2.461 81 L HA 0.296 4.617 4.340 -0.032 0.000 0.272 81 L C -1.652 175.207 176.870 -0.017 0.000 1.197 81 L CA -1.587 53.246 54.840 -0.012 0.000 0.836 81 L CB 0.815 42.872 42.059 -0.002 0.000 1.105 81 L HN 0.151 nan 8.230 nan 0.000 0.477 82 P HA 0.133 nan 4.420 nan 0.000 0.272 82 P C -2.298 174.980 177.300 -0.036 0.000 1.230 82 P CA -1.530 61.550 63.100 -0.034 0.000 0.788 82 P CB 0.095 31.762 31.700 -0.056 0.000 0.949 83 P HA -0.165 nan 4.420 nan 0.000 0.217 83 P C 1.763 179.052 177.300 -0.018 0.000 1.151 83 P CA 1.709 64.862 63.100 0.087 0.000 0.849 83 P CB -0.091 31.760 31.700 0.252 0.000 0.787 84 R N -0.525 119.714 120.500 -0.435 0.000 2.075 84 R HA -0.096 4.225 4.340 -0.032 0.000 0.232 84 R C 2.296 178.408 176.300 -0.313 0.000 1.126 84 R CA 1.160 56.691 56.100 -0.947 0.000 0.963 84 R CB -0.147 29.475 30.300 -1.130 0.000 0.858 84 R HN 0.019 nan 8.270 nan 0.000 0.435 85 R N 1.223 121.619 120.500 -0.174 0.000 2.073 85 R HA -0.030 4.291 4.340 -0.032 0.000 0.234 85 R C 0.957 177.297 176.300 0.066 0.000 1.134 85 R CA 0.993 57.074 56.100 -0.032 0.000 0.952 85 R CB -0.431 29.843 30.300 -0.042 0.000 0.850 85 R HN 0.235 nan 8.270 nan 0.000 0.433 89 E N 1.188 121.444 120.200 0.094 0.000 2.110 89 E HA -0.152 4.178 4.350 -0.032 0.000 0.193 89 E C 1.842 178.430 176.600 -0.020 0.000 0.988 89 E CA 1.634 58.044 56.400 0.017 0.000 0.804 89 E CB -0.579 29.190 29.700 0.115 0.000 0.745 89 E HN 0.558 nan 8.360 nan 0.000 0.458 90 F N 0.695 120.546 119.950 -0.165 0.000 2.120 90 F HA -0.266 4.242 4.527 -0.032 0.000 0.300 90 F C 1.831 177.460 175.800 -0.285 0.000 1.095 90 F CA 1.478 59.317 58.000 -0.268 0.000 1.249 90 F CB -0.152 38.604 39.000 -0.407 0.000 0.995 90 F HN -0.096 nan 8.300 nan 0.000 0.480 91 F N -0.035 119.895 119.950 -0.033 0.000 2.220 91 F HA 0.198 4.705 4.527 -0.033 0.000 0.290 91 F C 2.550 178.275 175.800 -0.124 0.000 1.080 91 F CA 0.847 58.778 58.000 -0.116 0.000 1.318 91 F CB -1.576 37.395 39.000 -0.048 0.000 1.063 91 F HN 0.001 nan 8.300 nan 0.000 0.498 92 A N 0.666 123.420 122.820 -0.109 0.000 1.883 92 A HA -0.211 4.090 4.320 -0.032 0.000 0.217 92 A C 2.318 179.929 177.584 0.045 0.000 1.186 92 A CA 1.823 53.778 52.037 -0.137 0.000 0.624 92 A CB -0.775 17.806 19.000 -0.699 0.000 0.822 92 A HN 0.314 nan 8.150 nan 0.000 0.444 93 R N -0.840 119.646 120.500 -0.022 0.000 2.096 93 R HA -0.098 4.223 4.340 -0.032 0.000 0.235 93 R C 2.467 178.762 176.300 -0.009 0.000 1.127 93 R CA 1.526 57.621 56.100 -0.008 0.000 0.968 93 R CB -0.285 30.000 30.300 -0.024 0.000 0.861 93 R HN 0.518 nan 8.270 nan 0.000 0.440 94 R N -0.230 120.272 120.500 0.003 0.000 2.062 94 R HA -0.101 4.220 4.340 -0.032 0.000 0.229 94 R C 2.174 178.518 176.300 0.073 0.000 1.128 94 R CA 1.354 57.467 56.100 0.020 0.000 0.960 94 R CB -0.464 29.853 30.300 0.029 0.000 0.855 94 R HN 0.168 nan 8.270 nan 0.000 0.432 95 F N 1.737 121.697 119.950 0.016 0.000 2.091 95 F HA -0.244 4.264 4.527 -0.032 0.000 0.299 95 F C 1.962 177.775 175.800 0.021 0.000 1.103 95 F CA 1.400 59.426 58.000 0.043 0.000 1.228 95 F CB -0.543 38.531 39.000 0.124 0.000 0.984 95 F HN -0.280 nan 8.300 nan 0.000 0.477 96 V N 0.330 120.064 119.914 -0.300 0.000 2.332 96 V HA -0.255 3.846 4.120 -0.032 0.000 0.248 96 V C 1.732 177.666 176.094 -0.267 0.000 1.055 96 V CA 1.152 63.234 62.300 -0.362 0.000 1.038 96 V CB -0.948 30.802 31.823 -0.122 0.000 0.651 96 V HN 0.141 nan 8.190 nan 0.000 0.450 100 R N 1.744 122.197 120.500 -0.079 0.000 2.091 100 R HA -0.121 4.200 4.340 -0.032 0.000 0.238 100 R C 2.007 178.300 176.300 -0.010 0.000 1.136 100 R CA 2.232 58.309 56.100 -0.038 0.000 0.959 100 R CB -0.092 30.162 30.300 -0.076 0.000 0.856 100 R HN 0.100 nan 8.270 nan 0.000 0.437 101 K N -0.556 119.827 120.400 -0.029 0.000 2.032 101 K HA -0.228 4.073 4.320 -0.032 0.000 0.209 101 K C 1.898 178.529 176.600 0.052 0.000 1.048 101 K CA 1.868 58.140 56.287 -0.025 0.000 0.927 101 K CB -0.398 32.048 32.500 -0.090 0.000 0.712 101 K HN 0.350 nan 8.250 nan 0.000 0.441 102 W N 2.022 123.279 121.300 -0.072 0.000 2.388 102 W HA -0.126 4.515 4.660 -0.033 0.000 0.294 102 W C 1.539 178.040 176.519 -0.030 0.000 1.212 102 W CA 1.678 59.003 57.345 -0.034 0.000 1.271 102 W CB 0.083 29.531 29.460 -0.020 0.000 1.126 102 W HN 0.168 nan 8.180 nan 0.000 0.535 103 E N -0.026 120.234 120.200 0.100 0.000 2.077 103 E HA -0.206 4.125 4.350 -0.032 0.000 0.193 103 E C 2.335 178.827 176.600 -0.179 0.000 0.989 103 E CA 1.395 57.742 56.400 -0.088 0.000 0.800 103 E CB -0.491 29.256 29.700 0.078 0.000 0.746 103 E HN 0.330 nan 8.360 nan 0.000 0.452 104 A N 0.756 123.510 122.820 -0.110 0.000 1.898 104 A HA -0.110 4.191 4.320 -0.032 0.000 0.216 104 A C 0.894 178.394 177.584 -0.141 0.000 1.181 104 A CA 1.182 53.156 52.037 -0.105 0.000 0.620 104 A CB 0.317 19.277 19.000 -0.067 0.000 0.819 104 A HN 0.186 nan 8.150 nan 0.000 0.442 105 D N -3.248 117.054 120.400 -0.162 0.000 2.369 105 D HA 0.263 4.884 4.640 -0.032 0.000 0.212 105 D C -2.640 173.557 176.300 -0.171 0.000 1.326 105 D CA -1.191 52.711 54.000 -0.163 0.000 0.933 105 D CB 1.181 41.931 40.800 -0.083 0.000 1.516 105 D HN -0.158 nan 8.370 nan 0.000 0.557 106 P HA -0.113 nan 4.420 nan 0.000 0.218 106 P C 1.557 178.871 177.300 0.023 0.000 1.148 106 P CA 0.556 63.534 63.100 -0.203 0.000 0.822 106 P CB 0.497 32.010 31.700 -0.312 0.000 0.784 107 V N 0.071 119.980 119.914 -0.007 0.000 2.515 107 V HA -0.220 3.880 4.120 -0.032 0.000 0.250 107 V C 2.196 178.332 176.094 0.070 0.000 1.058 107 V CA 1.649 63.971 62.300 0.037 0.000 1.064 107 V CB -1.004 30.827 31.823 0.014 0.000 0.675 107 V HN 0.194 nan 8.190 nan 0.000 0.461 108 K N -0.286 120.148 120.400 0.055 0.000 2.097 108 K HA -0.145 4.156 4.320 -0.032 0.000 0.205 108 K C 2.103 178.792 176.600 0.149 0.000 1.050 108 K CA 1.188 57.527 56.287 0.087 0.000 0.938 108 K CB -0.310 32.214 32.500 0.041 0.000 0.718 108 K HN 0.282 nan 8.250 nan 0.000 0.442 109 L N 1.934 123.249 121.223 0.154 0.000 2.027 109 L HA -0.177 4.144 4.340 -0.032 0.000 0.206 109 L C 2.201 179.230 176.870 0.265 0.000 1.074 109 L CA 1.667 56.638 54.840 0.219 0.000 0.745 109 L CB -0.471 41.745 42.059 0.262 0.000 0.898 109 L HN 0.152 nan 8.230 nan 0.000 0.433 110 Q N -1.128 118.797 119.800 0.210 0.000 2.045 110 Q HA -0.240 4.081 4.340 -0.032 0.000 0.206 110 Q C 1.985 178.088 176.000 0.171 0.000 0.991 110 Q CA 2.706 58.613 55.803 0.174 0.000 0.851 110 Q CB -0.411 28.402 28.738 0.125 0.000 0.911 110 Q HN 0.561 nan 8.270 nan 0.000 0.418 111 T N 0.117 114.774 114.554 0.171 0.000 2.746 111 T HA -0.217 4.114 4.350 -0.032 0.000 0.267 111 T C 1.450 176.310 174.700 0.266 0.000 1.039 111 T CA 1.474 63.675 62.100 0.169 0.000 1.142 111 T CB -0.554 68.411 68.868 0.162 0.000 0.866 111 T HN 0.377 nan 8.240 nan 0.000 0.444 112 Y N 1.616 122.065 120.300 0.248 0.000 2.114 112 Y HA -0.172 4.361 4.550 -0.029 0.000 0.282 112 Y C 2.018 178.138 175.900 0.367 0.000 1.165 112 Y CA 1.147 59.476 58.100 0.381 0.000 1.148 112 Y CB -0.466 38.095 38.460 0.168 0.000 0.972 112 Y HN 0.183 nan 8.280 nan 0.000 0.504 113 I N -0.144 120.607 120.570 0.301 0.000 2.202 113 I HA -0.244 3.907 4.170 -0.032 0.000 0.242 113 I C 2.316 178.470 176.117 0.061 0.000 1.091 113 I CA 1.344 62.762 61.300 0.197 0.000 1.368 113 I CB -0.403 37.735 38.000 0.231 0.000 1.058 113 I HN 0.225 nan 8.210 nan 0.000 0.410 114 E N 0.556 120.776 120.200 0.034 0.000 2.047 114 E HA -0.142 4.189 4.350 -0.032 0.000 0.191 114 E C 2.455 178.933 176.600 -0.203 0.000 0.987 114 E CA 1.131 57.501 56.400 -0.050 0.000 0.799 114 E CB -0.410 29.273 29.700 -0.027 0.000 0.752 114 E HN 0.311 nan 8.360 nan 0.000 0.449 115 V N 1.042 120.771 119.914 -0.308 0.000 2.295 115 V HA -0.185 3.916 4.120 -0.032 0.000 0.246 115 V C 2.444 177.936 176.094 -1.003 0.000 1.049 115 V CA 1.977 63.845 62.300 -0.720 0.000 1.024 115 V CB -1.149 30.127 31.823 -0.911 0.000 0.648 115 V HN 0.330 nan 8.190 nan 0.000 0.447 116 G N 0.442 108.784 108.800 -0.763 0.000 2.469 116 G HA2 -0.301 3.639 3.960 -0.032 0.000 0.219 116 G HA3 -0.301 3.639 3.960 -0.032 0.000 0.219 116 G C 1.387 176.310 174.900 0.039 0.000 1.150 116 G CA 1.054 45.907 45.100 -0.411 0.000 0.763 116 G HN 0.527 nan 8.290 nan 0.000 0.561 117 N N 1.187 119.882 118.700 -0.007 0.000 2.364 117 N HA -0.063 4.658 4.740 -0.032 0.000 0.183 117 N C 1.392 176.880 175.510 -0.038 0.000 1.022 117 N CA 1.056 54.122 53.050 0.026 0.000 0.883 117 N CB -0.197 38.304 38.487 0.023 0.000 0.965 117 N HN 0.249 nan 8.380 nan 0.000 0.438 118 D N -0.517 119.751 120.400 -0.221 0.000 2.317 118 D HA -0.070 4.551 4.640 -0.032 0.000 0.211 118 D C -0.129 176.097 176.300 -0.122 0.000 0.966 118 D CA 0.476 54.339 54.000 -0.229 0.000 0.876 118 D CB -0.100 40.463 40.800 -0.394 0.000 0.927 118 D HN 0.251 nan 8.370 nan 0.000 0.519 119 Y N 0.942 121.235 120.300 -0.012 0.000 2.714 119 Y HA 0.120 4.649 4.550 -0.035 0.000 0.333 119 Y C 1.082 177.066 175.900 0.140 0.000 1.220 119 Y CA -1.419 56.711 58.100 0.051 0.000 1.513 119 Y CB -0.897 37.571 38.460 0.013 0.000 1.435 119 Y HN -0.160 nan 8.280 nan 0.000 0.489 120 F N 1.709 121.754 119.950 0.158 0.000 2.027 120 F HA -0.320 4.207 4.527 0.001 0.000 0.297 120 F C 1.856 177.715 175.800 0.099 0.000 1.129 120 F CA 2.250 60.309 58.000 0.098 0.000 1.195 120 F CB 0.166 39.203 39.000 0.061 0.000 0.960 120 F HN 0.434 nan 8.300 nan 0.000 0.485 121 E N -0.471 119.795 120.200 0.109 0.000 2.058 121 E HA -0.287 4.044 4.350 -0.032 0.000 0.194 121 E C 2.083 178.655 176.600 -0.046 0.000 0.997 121 E CA 1.705 58.075 56.400 -0.050 0.000 0.801 121 E CB -0.243 29.538 29.700 0.136 0.000 0.746 121 E HN 0.552 nan 8.360 nan 0.000 0.450 122 Q N 0.354 120.212 119.800 0.096 0.000 2.016 122 Q HA -0.110 4.211 4.340 -0.032 0.000 0.200 122 Q C 2.260 178.323 176.000 0.104 0.000 0.978 122 Q CA 1.001 56.910 55.803 0.177 0.000 0.833 122 Q CB -0.484 28.442 28.738 0.314 0.000 0.895 122 Q HN 0.132 nan 8.270 nan 0.000 0.427 123 V N 0.493 120.453 119.914 0.077 0.000 2.407 123 V HA -0.287 3.814 4.120 -0.032 0.000 0.248 123 V C 2.011 177.979 176.094 -0.209 0.000 1.055 123 V CA 1.790 63.956 62.300 -0.223 0.000 1.049 123 V CB -0.142 31.662 31.823 -0.032 0.000 0.662 123 V HN 0.284 nan 8.190 nan 0.000 0.455 124 R N -0.432 119.934 120.500 -0.222 0.000 2.075 124 R HA -0.116 4.205 4.340 -0.032 0.000 0.232 124 R C 2.661 178.849 176.300 -0.186 0.000 1.126 124 R CA 1.563 57.509 56.100 -0.257 0.000 0.963 124 R CB -0.613 29.422 30.300 -0.441 0.000 0.858 124 R HN 0.543 nan 8.270 nan 0.000 0.435 125 S N 0.065 115.683 115.700 -0.137 0.000 2.356 125 S HA -0.220 4.231 4.470 -0.032 0.000 0.223 125 S C 1.829 176.404 174.600 -0.041 0.000 1.032 125 S CA 1.282 59.439 58.200 -0.072 0.000 1.005 125 S CB -0.356 62.836 63.200 -0.013 0.000 0.867 125 S HN 0.430 nan 8.310 nan 0.000 0.449 126 Y N 1.961 122.155 120.300 -0.177 0.000 2.097 126 Y HA -0.108 4.422 4.550 -0.033 0.000 0.282 126 Y C 1.939 177.740 175.900 -0.165 0.000 1.152 126 Y CA 1.736 59.721 58.100 -0.192 0.000 1.136 126 Y CB -0.759 37.437 38.460 -0.439 0.000 0.975 126 Y HN 0.321 nan 8.280 nan 0.000 0.498 127 I N 0.104 120.429 120.570 -0.409 0.000 2.226 127 I HA -0.296 3.854 4.170 -0.032 0.000 0.245 127 I C 2.185 178.142 176.117 -0.266 0.000 1.100 127 I CA 1.981 63.033 61.300 -0.413 0.000 1.374 127 I CB -0.468 37.386 38.000 -0.243 0.000 1.057 127 I HN 0.246 nan 8.210 nan 0.000 0.413 128 D N 0.708 120.991 120.400 -0.195 0.000 2.117 128 D HA -0.203 4.417 4.640 -0.032 0.000 0.198 128 D C 2.023 178.236 176.300 -0.146 0.000 0.982 128 D CA 0.985 54.899 54.000 -0.142 0.000 0.828 128 D CB 0.060 40.785 40.800 -0.125 0.000 0.967 128 D HN 0.105 nan 8.370 nan 0.000 0.464 129 L N 0.320 121.435 121.223 -0.180 0.000 2.083 129 L HA 0.044 4.365 4.340 -0.032 0.000 0.209 129 L C 2.136 178.863 176.870 -0.238 0.000 1.083 129 L CA 1.891 56.581 54.840 -0.249 0.000 0.752 129 L CB -0.952 40.992 42.059 -0.192 0.000 0.899 129 L HN 0.086 nan 8.230 nan 0.000 0.433 130 A N -0.709 122.009 122.820 -0.171 0.000 1.883 130 A HA -0.250 4.051 4.320 -0.032 0.000 0.217 130 A C 2.009 179.664 177.584 0.118 0.000 1.186 130 A CA 2.040 54.082 52.037 0.009 0.000 0.624 130 A CB -0.899 17.944 19.000 -0.260 0.000 0.822 130 A HN 0.511 nan 8.150 nan 0.000 0.444 131 D N -1.627 118.766 120.400 -0.011 0.000 2.144 131 D HA -0.135 4.486 4.640 -0.032 0.000 0.199 131 D C 1.719 177.997 176.300 -0.036 0.000 0.984 131 D CA 1.682 55.675 54.000 -0.013 0.000 0.834 131 D CB -0.498 40.281 40.800 -0.036 0.000 0.955 131 D HN 0.742 nan 8.370 nan 0.000 0.465 132 H N -0.425 118.557 119.070 -0.147 0.000 2.321 132 H HA -0.171 4.367 4.556 -0.031 0.000 0.300 132 H C 1.614 176.892 175.328 -0.083 0.000 1.087 132 H CA 1.691 57.640 56.048 -0.166 0.000 1.319 132 H CB -0.301 29.296 29.762 -0.276 0.000 1.379 132 H HN 0.105 nan 8.280 nan 0.000 0.501 133 Y N -0.417 119.820 120.300 -0.106 0.000 2.224 133 Y HA -0.112 4.419 4.550 -0.031 0.000 0.289 133 Y C 2.493 178.125 175.900 -0.446 0.000 1.146 133 Y CA 0.946 58.929 58.100 -0.195 0.000 1.182 133 Y CB -0.945 37.560 38.460 0.074 0.000 0.983 133 Y HN 0.280 nan 8.280 nan 0.000 0.524 134 L N 0.135 121.140 121.223 -0.363 0.000 2.046 134 L HA -0.059 4.262 4.340 -0.032 0.000 0.208 134 L C 2.414 179.085 176.870 -0.332 0.000 1.077 134 L CA 2.146 56.635 54.840 -0.585 0.000 0.747 134 L CB -1.252 40.589 42.059 -0.363 0.000 0.896 134 L HN 0.198 nan 8.230 nan 0.000 0.432 135 G N -1.092 107.563 108.800 -0.242 0.000 2.442 135 G HA2 -0.242 3.699 3.960 -0.032 0.000 0.219 135 G HA3 -0.242 3.699 3.960 -0.032 0.000 0.219 135 G C 1.411 176.194 174.900 -0.195 0.000 1.141 135 G CA 0.690 45.668 45.100 -0.203 0.000 0.763 135 G HN 0.437 nan 8.290 nan 0.000 0.554 136 E N 0.529 120.587 120.200 -0.236 0.000 2.077 136 E HA -0.082 4.249 4.350 -0.032 0.000 0.193 136 E C 2.605 179.136 176.600 -0.115 0.000 0.989 136 E CA 0.577 56.877 56.400 -0.166 0.000 0.800 136 E CB -0.253 29.362 29.700 -0.141 0.000 0.746 136 E HN 0.545 nan 8.360 nan 0.000 0.452 137 I N 0.818 121.293 120.570 -0.158 0.000 2.179 137 I HA -0.250 3.901 4.170 -0.032 0.000 0.242 137 I C 2.495 178.615 176.117 0.004 0.000 1.088 137 I CA 0.924 62.169 61.300 -0.091 0.000 1.357 137 I CB -0.287 37.605 38.000 -0.181 0.000 1.051 137 I HN 0.015 nan 8.210 nan 0.000 0.409 138 I N 0.807 121.346 120.570 -0.052 0.000 2.208 138 I HA -0.236 3.915 4.170 -0.032 0.000 0.245 138 I C 2.687 178.831 176.117 0.045 0.000 1.097 138 I CA 1.664 62.958 61.300 -0.010 0.000 1.363 138 I CB -0.923 36.957 38.000 -0.200 0.000 1.051 138 I HN 0.287 nan 8.210 nan 0.000 0.413 139 G N 0.085 108.878 108.800 -0.013 0.000 2.440 139 G HA2 -0.300 3.641 3.960 -0.032 0.000 0.218 139 G HA3 -0.300 3.641 3.960 -0.032 0.000 0.218 139 G C 1.565 176.481 174.900 0.026 0.000 1.154 139 G CA 0.913 46.013 45.100 0.001 0.000 0.767 139 G HN 0.453 nan 8.290 nan 0.000 0.552 140 E N 0.549 120.767 120.200 0.030 0.000 2.072 140 E HA 0.130 4.461 4.350 -0.032 0.000 0.191 140 E C 1.994 178.637 176.600 0.071 0.000 0.985 140 E CA 0.356 56.781 56.400 0.041 0.000 0.801 140 E CB -0.174 29.547 29.700 0.034 0.000 0.750 140 E HN 0.395 nan 8.360 nan 0.000 0.452 144 D N 2.265 122.669 120.400 0.006 0.000 2.349 144 D HA 0.390 5.011 4.640 -0.032 0.000 0.224 144 D C 1.579 177.865 176.300 -0.023 0.000 1.029 144 D CA 1.445 55.445 54.000 -0.000 0.000 0.879 144 D CB 0.249 41.062 40.800 0.021 0.000 0.906 144 D HN 0.924 nan 8.370 nan 0.000 0.528 145 G N 0.039 108.815 108.800 -0.041 0.000 2.179 145 G HA2 -0.149 3.792 3.960 -0.032 0.000 0.220 145 G HA3 -0.149 3.792 3.960 -0.032 0.000 0.220 145 G C 0.538 175.361 174.900 -0.128 0.000 0.990 145 G CA 0.059 45.123 45.100 -0.061 0.000 0.646 145 G HN 0.596 nan 8.290 nan 0.000 0.517 146 A N -0.306 122.373 122.820 -0.234 0.000 2.332 146 A HA 0.748 5.049 4.320 -0.032 0.000 0.258 146 A C 0.956 178.264 177.584 -0.460 0.000 1.087 146 A CA 0.558 52.255 52.037 -0.567 0.000 0.802 146 A CB -0.118 18.229 19.000 -1.089 0.000 1.042 146 A HN 1.446 nan 8.150 nan 0.000 0.489 147 F N -0.189 119.674 119.950 -0.146 0.000 3.074 147 F HA -0.206 4.303 4.527 -0.031 0.000 0.287 147 F C 1.172 176.923 175.800 -0.081 0.000 0.932 147 F CA 0.468 58.390 58.000 -0.129 0.000 0.995 147 F CB -2.777 36.122 39.000 -0.168 0.000 0.966 147 F HN 0.634 nan 8.300 nan 0.000 0.721 148 S N -0.330 115.390 115.700 0.033 0.000 2.546 148 S HA 0.416 4.867 4.470 -0.032 0.000 0.290 148 S C 1.430 176.048 174.600 0.030 0.000 1.290 148 S CA 0.183 58.394 58.200 0.019 0.000 1.069 148 S CB 1.353 64.548 63.200 -0.008 0.000 0.846 148 S HN 2.057 nan 8.310 nan 0.000 0.495 149 G N 2.297 111.111 108.800 0.023 0.000 2.225 149 G HA2 -0.229 3.712 3.960 -0.032 0.000 0.254 149 G HA3 -0.229 3.712 3.960 -0.032 0.000 0.254 149 G C -0.049 174.859 174.900 0.013 0.000 0.988 149 G CA 0.219 45.328 45.100 0.015 0.000 0.625 149 G HN 0.768 nan 8.290 nan 0.000 0.527 150 L N 0.999 122.237 121.223 0.024 0.000 2.379 150 L HA 0.571 4.892 4.340 -0.032 0.000 0.269 150 L C 0.485 177.348 176.870 -0.011 0.000 1.084 150 L CA -1.104 53.737 54.840 0.001 0.000 0.802 150 L CB 0.924 42.979 42.059 -0.006 0.000 1.175 150 L HN 0.023 nan 8.230 nan 0.000 0.448 151 E N 0.922 121.103 120.200 -0.031 0.000 2.349 151 E HA 0.100 4.431 4.350 -0.032 0.000 0.262 151 E C 0.925 177.485 176.600 -0.068 0.000 1.088 151 E CA -0.328 56.049 56.400 -0.037 0.000 0.899 151 E CB 1.646 31.326 29.700 -0.034 0.000 1.044 151 E HN 0.302 nan 8.360 nan 0.000 0.420 152 V N 1.700 121.575 119.914 -0.065 0.000 2.343 152 V HA -0.257 3.844 4.120 -0.032 0.000 0.247 152 V C 1.486 177.514 176.094 -0.110 0.000 1.051 152 V CA 1.885 64.126 62.300 -0.098 0.000 1.036 152 V CB -0.347 31.431 31.823 -0.076 0.000 0.654 152 V HN 0.531 nan 8.190 nan 0.000 0.451 153 D N 0.247 120.600 120.400 -0.077 0.000 2.117 153 D HA -0.193 4.427 4.640 -0.032 0.000 0.197 153 D C 2.244 178.497 176.300 -0.080 0.000 0.987 153 D CA 1.712 55.671 54.000 -0.070 0.000 0.829 153 D CB -0.272 40.500 40.800 -0.046 0.000 0.961 153 D HN 0.794 nan 8.370 nan 0.000 0.460 154 E N 0.145 120.298 120.200 -0.079 0.000 2.150 154 E HA -0.119 4.212 4.350 -0.032 0.000 0.193 154 E C 1.603 178.130 176.600 -0.122 0.000 0.985 154 E CA 1.220 57.571 56.400 -0.082 0.000 0.814 154 E CB -0.399 29.263 29.700 -0.064 0.000 0.752 154 E HN 0.058 nan 8.360 nan 0.000 0.466 155 T N 1.648 116.095 114.554 -0.178 0.000 2.777 155 T HA -0.037 4.294 4.350 -0.032 0.000 0.266 155 T C 1.961 176.502 174.700 -0.264 0.000 1.040 155 T CA 1.164 63.083 62.100 -0.302 0.000 1.141 155 T CB -0.213 68.357 68.868 -0.497 0.000 0.868 155 T HN 0.147 nan 8.240 nan 0.000 0.444 156 I N 1.183 121.637 120.570 -0.194 0.000 2.151 156 I HA -0.226 3.925 4.170 -0.032 0.000 0.243 156 I C 2.809 178.879 176.117 -0.078 0.000 1.080 156 I CA 1.210 62.434 61.300 -0.127 0.000 1.339 156 I CB -0.421 37.522 38.000 -0.095 0.000 1.039 156 I HN 0.249 nan 8.210 nan 0.000 0.409 157 S N 0.886 116.539 115.700 -0.079 0.000 2.356 157 S HA -0.139 4.312 4.470 -0.032 0.000 0.223 157 S C 2.078 176.642 174.600 -0.061 0.000 1.032 157 S CA 1.275 59.441 58.200 -0.057 0.000 1.005 157 S CB -0.335 62.833 63.200 -0.052 0.000 0.867 157 S HN 0.309 nan 8.310 nan 0.000 0.449 158 L N 0.965 122.137 121.223 -0.086 0.000 2.012 158 L HA -0.089 4.232 4.340 -0.032 0.000 0.210 158 L C 2.534 179.358 176.870 -0.078 0.000 1.073 158 L CA 1.202 55.992 54.840 -0.084 0.000 0.748 158 L CB -0.619 41.376 42.059 -0.106 0.000 0.891 158 L HN 0.232 nan 8.230 nan 0.000 0.431 159 V N -0.134 119.726 119.914 -0.091 0.000 2.358 159 V HA -0.253 3.848 4.120 -0.032 0.000 0.246 159 V C 2.213 178.301 176.094 -0.010 0.000 1.047 159 V CA 1.739 64.019 62.300 -0.033 0.000 1.035 159 V CB -0.684 31.141 31.823 0.003 0.000 0.658 159 V HN 0.478 nan 8.190 nan 0.000 0.452 160 N N -0.172 118.538 118.700 0.016 0.000 2.149 160 N HA -0.111 4.610 4.740 -0.032 0.000 0.188 160 N C 1.211 176.683 175.510 -0.063 0.000 1.019 160 N CA 0.850 53.904 53.050 0.008 0.000 0.857 160 N CB -0.197 38.307 38.487 0.029 0.000 0.997 160 N HN 0.633 nan 8.380 nan 0.000 0.426 164 A N 2.409 125.070 122.820 -0.264 0.000 1.903 164 A HA -0.148 4.153 4.320 -0.032 0.000 0.219 164 A C -0.204 177.198 177.584 -0.303 0.000 1.191 164 A CA 2.548 54.444 52.037 -0.235 0.000 0.638 164 A CB -1.530 17.358 19.000 -0.187 0.000 0.823 164 A HN 0.484 nan 8.150 nan 0.000 0.451 165 P HA -0.102 nan 4.420 nan 0.000 0.222 165 P C 0.287 177.159 177.300 -0.713 0.000 1.147 165 P CA 0.954 63.641 63.100 -0.689 0.000 0.790 165 P CB -0.148 30.876 31.700 -1.125 0.000 0.780 166 Y N -1.696 118.371 120.300 -0.389 0.000 2.468 166 Y HA 0.109 4.640 4.550 -0.032 0.000 0.268 166 Y C 1.904 177.710 175.900 -0.158 0.000 1.177 166 Y CA -0.160 57.718 58.100 -0.370 0.000 1.265 166 Y CB -0.445 37.703 38.460 -0.519 0.000 1.103 166 Y HN 0.201 nan 8.280 nan 0.000 0.522 167 C N -3.736 115.540 119.300 -0.040 0.000 3.209 167 C HA 0.703 5.144 4.460 -0.032 0.000 0.503 167 C C 1.212 176.251 174.990 0.081 0.000 1.288 167 C CA -0.054 59.018 59.018 0.090 0.000 2.491 167 C CB -0.619 27.216 27.740 0.157 0.000 3.186 167 C HN 0.147 nan 8.230 nan 0.000 0.484 168 A N 2.128 124.956 122.820 0.014 0.000 2.484 168 A HA 0.518 4.819 4.320 -0.032 0.000 0.268 168 A C 1.106 178.725 177.584 0.059 0.000 1.114 168 A CA -0.089 51.971 52.037 0.037 0.000 0.780 168 A CB -0.239 18.760 19.000 -0.003 0.000 1.061 168 A HN 0.700 nan 8.150 nan 0.000 0.505 169 L N 2.212 123.512 121.223 0.127 0.000 2.131 169 L HA -0.189 4.132 4.340 -0.032 0.000 0.210 169 L C 1.977 178.917 176.870 0.116 0.000 1.092 169 L CA 1.006 55.937 54.840 0.152 0.000 0.759 169 L CB -0.441 41.770 42.059 0.253 0.000 0.903 169 L HN 0.721 nan 8.230 nan 0.000 0.435 170 N N -0.575 118.186 118.700 0.101 0.000 2.216 170 N HA -0.054 4.667 4.740 -0.032 0.000 0.183 170 N C 1.024 176.582 175.510 0.079 0.000 1.017 170 N CA 0.828 53.931 53.050 0.089 0.000 0.861 170 N CB -0.274 38.261 38.487 0.080 0.000 0.986 170 N HN 0.293 nan 8.380 nan 0.000 0.428 174 T N 2.219 116.798 114.554 0.042 0.000 2.684 174 T HA 0.115 4.446 4.350 -0.032 0.000 0.267 174 T C 0.652 175.292 174.700 -0.100 0.000 1.036 174 T CA 1.354 63.451 62.100 -0.004 0.000 1.148 174 T CB -0.296 68.595 68.868 0.038 0.000 0.863 174 T HN 0.164 nan 8.240 nan 0.000 0.436 178 R N 0.844 121.348 120.500 0.006 0.000 2.334 178 R HA 0.365 4.686 4.340 -0.032 0.000 0.216 178 R C 0.795 177.140 176.300 0.075 0.000 0.905 178 R CA 0.071 56.202 56.100 0.052 0.000 1.064 178 R CB 0.688 31.024 30.300 0.060 0.000 1.046 178 R HN -0.059 nan 8.270 nan 0.000 0.508 179 L N 1.145 122.395 121.223 0.045 0.000 2.399 179 L HA 0.343 4.664 4.340 -0.032 0.000 0.266 179 L C 0.378 177.392 176.870 0.241 0.000 1.114 179 L CA -0.360 54.506 54.840 0.044 0.000 0.804 179 L CB 1.439 43.380 42.059 -0.197 0.000 1.146 179 L HN 0.075 nan 8.230 nan 0.000 0.451 180 S N -0.490 115.395 115.700 0.308 0.000 2.567 180 S HA 0.246 4.697 4.470 -0.032 0.000 0.270 180 S C 0.072 174.802 174.600 0.216 0.000 1.152 180 S CA -0.899 57.492 58.200 0.317 0.000 0.835 180 S CB 1.561 64.882 63.200 0.202 0.000 1.115 180 S HN 0.659 nan 8.310 nan 0.000 0.459 181 E N 0.610 120.987 120.200 0.295 0.000 2.110 181 E HA -0.147 4.184 4.350 -0.032 0.000 0.193 181 E C 0.732 177.418 176.600 0.142 0.000 0.988 181 E CA 1.588 58.136 56.400 0.246 0.000 0.804 181 E CB -0.144 29.749 29.700 0.321 0.000 0.745 181 E HN 0.625 nan 8.360 nan 0.000 0.458 182 D N 0.705 121.164 120.400 0.099 0.000 2.123 182 D HA -0.152 4.469 4.640 -0.032 0.000 0.196 182 D C 1.704 178.009 176.300 0.008 0.000 0.992 182 D CA 1.197 55.222 54.000 0.041 0.000 0.833 182 D CB -0.064 40.763 40.800 0.045 0.000 0.954 182 D HN 0.105 nan 8.370 nan 0.000 0.455 183 K N -0.099 120.305 120.400 0.007 0.000 2.057 183 K HA -0.082 4.219 4.320 -0.032 0.000 0.206 183 K C 2.044 178.543 176.600 -0.168 0.000 1.050 183 K CA 0.303 56.575 56.287 -0.024 0.000 0.935 183 K CB -0.191 32.354 32.500 0.074 0.000 0.715 183 K HN 0.030 nan 8.250 nan 0.000 0.439 184 L N 1.265 122.235 121.223 -0.421 0.000 2.083 184 L HA -0.128 4.193 4.340 -0.032 0.000 0.209 184 L C 2.153 178.971 176.870 -0.087 0.000 1.083 184 L CA 1.740 56.205 54.840 -0.625 0.000 0.752 184 L CB -0.667 40.782 42.059 -1.016 0.000 0.899 184 L HN 0.119 nan 8.230 nan 0.000 0.433 185 A N -0.433 122.429 122.820 0.070 0.000 1.902 185 A HA -0.196 4.105 4.320 -0.032 0.000 0.217 185 A C 2.341 179.912 177.584 -0.022 0.000 1.181 185 A CA 1.542 53.581 52.037 0.002 0.000 0.623 185 A CB -0.525 18.364 19.000 -0.186 0.000 0.818 185 A HN 0.445 nan 8.150 nan 0.000 0.443 186 R N -0.306 120.175 120.500 -0.031 0.000 2.091 186 R HA -0.097 4.223 4.340 -0.032 0.000 0.238 186 R C 2.045 178.346 176.300 0.002 0.000 1.136 186 R CA 1.565 57.655 56.100 -0.016 0.000 0.959 186 R CB -0.869 29.424 30.300 -0.012 0.000 0.856 186 R HN 0.664 nan 8.270 nan 0.000 0.437 187 I N 0.378 120.936 120.570 -0.019 0.000 2.179 187 I HA -0.246 3.905 4.170 -0.032 0.000 0.242 187 I C 2.405 178.561 176.117 0.065 0.000 1.088 187 I CA 1.146 62.442 61.300 -0.006 0.000 1.357 187 I CB -0.391 37.561 38.000 -0.080 0.000 1.051 187 I HN -0.102 nan 8.210 nan 0.000 0.409 188 V N 0.747 120.722 119.914 0.102 0.000 2.343 188 V HA -0.296 3.805 4.120 -0.032 0.000 0.247 188 V C 2.094 178.325 176.094 0.229 0.000 1.051 188 V CA 1.943 64.377 62.300 0.223 0.000 1.036 188 V CB -0.696 31.290 31.823 0.272 0.000 0.654 188 V HN 0.400 nan 8.190 nan 0.000 0.451 189 D N 0.428 120.892 120.400 0.107 0.000 2.117 189 D HA -0.132 4.488 4.640 -0.032 0.000 0.197 189 D C 2.237 178.614 176.300 0.127 0.000 0.987 189 D CA 1.707 55.756 54.000 0.082 0.000 0.829 189 D CB -0.287 40.520 40.800 0.011 0.000 0.961 189 D HN 0.448 nan 8.370 nan 0.000 0.460 190 A N 0.519 123.401 122.820 0.103 0.000 1.930 190 A HA -0.116 4.185 4.320 -0.032 0.000 0.217 190 A C 2.546 180.209 177.584 0.130 0.000 1.175 190 A CA 1.051 53.143 52.037 0.090 0.000 0.627 190 A CB -0.673 18.361 19.000 0.057 0.000 0.815 190 A HN 0.136 nan 8.150 nan 0.000 0.443 191 V N -1.304 118.723 119.914 0.188 0.000 2.261 191 V HA -0.250 3.851 4.120 -0.032 0.000 0.246 191 V C 2.301 178.566 176.094 0.285 0.000 1.047 191 V CA 2.224 64.670 62.300 0.242 0.000 1.015 191 V CB -0.921 31.076 31.823 0.290 0.000 0.642 191 V HN 0.558 nan 8.190 nan 0.000 0.446 192 F N 0.508 120.536 119.950 0.129 0.000 2.134 192 F HA -0.143 4.365 4.527 -0.032 0.000 0.299 192 F C 2.240 177.967 175.800 -0.121 0.000 1.097 192 F CA 1.845 59.808 58.000 -0.061 0.000 1.264 192 F CB -0.317 38.641 39.000 -0.071 0.000 1.001 192 F HN 0.227 nan 8.300 nan 0.000 0.479 193 D N -1.440 119.037 120.400 0.129 0.000 2.350 193 D HA 0.084 4.705 4.640 -0.032 0.000 0.213 193 D C 2.154 178.471 176.300 0.029 0.000 1.031 193 D CA 0.909 54.938 54.000 0.048 0.000 0.861 193 D CB 0.047 40.876 40.800 0.048 0.000 0.926 193 D HN 0.364 nan 8.370 nan 0.000 0.520 194 G N -0.089 108.742 108.800 0.051 0.000 2.833 194 G HA2 0.108 4.049 3.960 -0.032 0.000 0.214 194 G HA3 0.108 4.049 3.960 -0.032 0.000 0.214 194 G C 0.289 175.223 174.900 0.057 0.000 1.075 194 G CA -0.116 45.011 45.100 0.046 0.000 0.799 194 G HN 0.076 nan 8.290 nan 0.000 0.541 195 L N 2.973 124.256 121.223 0.101 0.000 2.265 195 L HA 0.666 4.987 4.340 -0.032 0.000 0.288 195 L C 0.114 177.076 176.870 0.154 0.000 1.058 195 L CA -0.350 54.575 54.840 0.141 0.000 0.809 195 L CB 1.231 43.419 42.059 0.215 0.000 1.179 195 L HN 0.204 nan 8.230 nan 0.000 0.429 196 S N 3.033 118.786 115.700 0.089 0.000 2.636 196 S HA 0.684 5.135 4.470 -0.032 0.000 0.268 196 S C 0.241 174.864 174.600 0.038 0.000 1.159 196 S CA -0.230 58.012 58.200 0.069 0.000 0.815 196 S CB 0.846 64.066 63.200 0.033 0.000 1.130 196 S HN 0.710 nan 8.310 nan 0.000 0.471 197 A N 0.010 122.847 122.820 0.027 0.000 2.208 197 A HA 0.229 4.530 4.320 -0.032 0.000 0.209 197 A C 1.032 178.621 177.584 0.008 0.000 1.161 197 A CA 0.416 52.461 52.037 0.013 0.000 0.782 197 A CB -0.607 18.399 19.000 0.009 0.000 0.816 197 A HN 0.751 nan 8.150 nan 0.000 0.477 198 Q N 1.622 121.428 119.800 0.009 0.000 2.296 198 Q HA 0.090 4.410 4.340 -0.032 0.000 0.263 198 Q C -1.200 174.804 176.000 0.006 0.000 1.026 198 Q CA -0.575 55.232 55.803 0.006 0.000 0.912 198 Q CB 0.317 29.057 28.738 0.004 0.000 1.198 198 Q HN 0.319 nan 8.270 nan 0.000 0.407 199 D N 4.236 124.638 120.400 0.004 0.000 2.434 199 D HA 0.007 4.628 4.640 -0.032 0.000 0.252 199 D C 0.112 176.414 176.300 0.003 0.000 1.185 199 D CA 0.524 54.526 54.000 0.003 0.000 0.886 199 D CB 0.660 41.461 40.800 0.002 0.000 1.148 199 D HN 0.511 nan 8.370 nan 0.000 0.483 200 R N 0.834 121.336 120.500 0.004 0.000 2.629 200 R HA 0.308 4.629 4.340 -0.032 0.000 0.386 200 R C 0.971 177.274 176.300 0.004 0.000 1.071 200 R CA -0.146 55.956 56.100 0.004 0.000 1.104 200 R CB 0.814 31.118 30.300 0.006 0.000 1.370 200 R HN 0.635 nan 8.270 nan 0.000 0.574 201 G N -0.073 108.729 108.800 0.003 0.000 2.184 201 G HA2 -0.309 3.632 3.960 -0.032 0.000 0.206 201 G HA3 -0.309 3.632 3.960 -0.032 0.000 0.206 201 G C 0.948 175.851 174.900 0.003 0.000 0.995 201 G CA 0.089 45.191 45.100 0.003 0.000 0.651 201 G HN 0.351 nan 8.290 nan 0.000 0.511 202 A N 0.142 122.965 122.820 0.004 0.000 1.940 202 A HA 0.060 4.361 4.320 -0.032 0.000 0.219 202 A C 2.213 179.799 177.584 0.003 0.000 1.176 202 A CA 2.110 54.149 52.037 0.004 0.000 0.631 202 A CB -0.270 18.732 19.000 0.004 0.000 0.814 202 A HN 0.517 nan 8.150 nan 0.000 0.446 203 R N -1.751 118.750 120.500 0.002 0.000 2.404 203 R HA 0.314 4.635 4.340 -0.032 0.000 0.237 203 R C -0.360 175.941 176.300 0.001 0.000 0.907 203 R CA 0.372 56.472 56.100 0.001 0.000 1.063 203 R CB 0.564 30.864 30.300 0.001 0.000 1.134 203 R HN 0.398 nan 8.270 nan 0.000 0.529 204 S N 0.000 115.701 115.700 0.002 0.000 2.498 204 S HA 0.000 4.451 4.470 -0.032 0.000 0.327 204 S CA 0.000 58.201 58.200 0.001 0.000 1.107 204 S CB 0.000 63.201 63.200 0.001 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517