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 3lah_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VGLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 K N 0.682 121.087 120.400 0.008 0.000 2.355 2 K HA 0.350 4.677 4.320 0.010 0.000 0.270 2 K C 1.306 177.911 176.600 0.009 0.000 1.003 2 K CA 0.561 56.856 56.287 0.013 0.000 0.957 2 K CB 0.637 33.144 32.500 0.012 0.000 0.939 2 K HN 0.977 nan 8.250 nan 0.000 0.482 3 G N 1.111 109.932 108.800 0.035 0.000 2.462 3 G HA2 -0.287 3.679 3.960 0.010 0.000 0.220 3 G HA3 -0.287 3.679 3.960 0.010 0.000 0.220 3 G C 1.468 176.425 174.900 0.094 0.000 1.121 3 G CA 1.630 46.762 45.100 0.054 0.000 0.758 3 G HN 0.736 nan 8.290 nan 0.000 0.559 4 T N -0.228 114.393 114.554 0.112 0.000 2.622 4 T HA -0.142 4.214 4.350 0.010 0.000 0.266 4 T C 2.381 177.196 174.700 0.193 0.000 1.047 4 T CA 1.291 63.527 62.100 0.226 0.000 1.159 4 T CB -0.326 68.660 68.868 0.198 0.000 0.863 4 T HN 0.219 nan 8.240 nan 0.000 0.422 5 I N 0.946 121.516 120.570 0.001 0.000 2.252 5 I HA -0.110 4.066 4.170 0.010 0.000 0.245 5 I C 2.503 178.252 176.117 -0.614 0.000 1.102 5 I CA 1.087 62.231 61.300 -0.260 0.000 1.385 5 I CB -0.168 37.582 38.000 -0.416 0.000 1.064 5 I HN 0.141 nan 8.210 nan 0.000 0.414 6 V N 1.327 120.981 119.914 -0.434 0.000 2.392 6 V HA -0.252 3.875 4.120 0.010 0.000 0.249 6 V C 2.573 178.744 176.094 0.128 0.000 1.059 6 V CA 2.009 64.224 62.300 -0.142 0.000 1.051 6 V CB -1.725 30.189 31.823 0.151 0.000 0.658 6 V HN 0.660 nan 8.190 nan 0.000 0.455 7 G N 0.383 109.279 108.800 0.161 0.000 2.418 7 G HA2 -0.291 3.675 3.960 0.010 0.000 0.217 7 G HA3 -0.291 3.675 3.960 0.010 0.000 0.217 7 G C 1.796 176.817 174.900 0.201 0.000 1.158 7 G CA 1.673 46.961 45.100 0.314 0.000 0.771 7 G HN 0.586 nan 8.290 nan 0.000 0.545 8 T N -2.637 111.881 114.554 -0.059 0.000 2.821 8 T HA -0.148 4.208 4.350 0.010 0.000 0.267 8 T C 2.019 176.765 174.700 0.077 0.000 1.046 8 T CA 1.191 63.090 62.100 -0.335 0.000 1.139 8 T CB -0.339 68.395 68.868 -0.223 0.000 0.871 8 T HN 0.321 nan 8.240 nan 0.000 0.454 9 W N 1.602 122.974 121.300 0.120 0.000 2.358 9 W HA 0.124 4.793 4.660 0.014 0.000 0.303 9 W C 2.252 178.814 176.519 0.071 0.000 1.208 9 W CA -0.548 56.887 57.345 0.150 0.000 1.274 9 W CB -1.041 28.585 29.460 0.277 0.000 1.138 9 W HN 0.238 nan 8.180 nan 0.000 0.515 10 I N 0.688 121.456 120.570 0.330 0.000 2.142 10 I HA -0.270 3.906 4.170 0.010 0.000 0.240 10 I C 2.295 178.498 176.117 0.143 0.000 1.078 10 I CA 1.671 63.099 61.300 0.213 0.000 1.343 10 I CB -1.837 36.318 38.000 0.259 0.000 1.046 10 I HN -0.047 nan 8.210 nan 0.000 0.405 11 K N 1.360 121.847 120.400 0.146 0.000 2.032 11 K HA -0.162 4.164 4.320 0.010 0.000 0.209 11 K C 2.023 178.651 176.600 0.047 0.000 1.048 11 K CA 2.207 58.557 56.287 0.105 0.000 0.927 11 K CB -0.689 31.872 32.500 0.102 0.000 0.712 11 K HN 0.217 nan 8.250 nan 0.000 0.441 12 T N 1.230 115.811 114.554 0.046 0.000 2.788 12 T HA -0.045 4.311 4.350 0.010 0.000 0.268 12 T C 1.680 176.370 174.700 -0.017 0.000 1.044 12 T CA 1.457 63.574 62.100 0.028 0.000 1.139 12 T CB -0.195 68.738 68.868 0.109 0.000 0.867 12 T HN 0.137 nan 8.240 nan 0.000 0.454 13 L N 0.349 121.577 121.223 0.009 0.000 2.083 13 L HA -0.098 4.249 4.340 0.010 0.000 0.209 13 L C 2.882 179.760 176.870 0.015 0.000 1.083 13 L CA 1.385 56.230 54.840 0.009 0.000 0.752 13 L CB -0.427 41.580 42.059 -0.087 0.000 0.899 13 L HN 0.176 nan 8.230 nan 0.000 0.433 14 R N -0.218 120.288 120.500 0.009 0.000 2.075 14 R HA -0.143 4.204 4.340 0.010 0.000 0.232 14 R C 1.857 178.135 176.300 -0.036 0.000 1.126 14 R CA 1.447 57.552 56.100 0.008 0.000 0.963 14 R CB -0.374 29.946 30.300 0.034 0.000 0.858 14 R HN 0.327 nan 8.270 nan 0.000 0.435 15 D N 0.568 120.934 120.400 -0.056 0.000 2.218 15 D HA -0.104 4.542 4.640 0.010 0.000 0.204 15 D C 1.859 178.055 176.300 -0.172 0.000 0.976 15 D CA 1.019 54.971 54.000 -0.082 0.000 0.853 15 D CB 0.090 40.853 40.800 -0.061 0.000 0.939 15 D HN 0.215 nan 8.370 nan 0.000 0.481 16 L N -1.422 119.611 121.223 -0.317 0.000 2.221 16 L HA -0.014 4.332 4.340 0.010 0.000 0.202 16 L C 1.253 177.703 176.870 -0.699 0.000 1.074 16 L CA 0.671 55.117 54.840 -0.656 0.000 0.795 16 L CB 0.038 41.399 42.059 -1.164 0.000 0.960 16 L HN 0.037 nan 8.230 nan 0.000 0.458 17 Y N -0.738 119.521 120.300 -0.067 0.000 2.527 17 Y HA 0.494 5.046 4.550 0.003 0.000 0.247 17 Y C 1.005 176.869 175.900 -0.059 0.000 1.138 17 Y CA -0.060 57.996 58.100 -0.073 0.000 1.228 17 Y CB 0.742 39.136 38.460 -0.110 0.000 1.252 17 Y HN 0.094 nan 8.280 nan 0.000 0.531 18 G N 1.084 109.908 108.800 0.040 0.000 2.690 18 G HA2 -0.277 3.689 3.960 0.010 0.000 0.686 18 G HA3 -0.277 3.689 3.960 0.010 0.000 0.686 18 G C -0.155 174.762 174.900 0.028 0.000 1.277 18 G CA -0.185 44.929 45.100 0.024 0.000 0.799 18 G HN 0.407 nan 8.290 nan 0.000 0.613 19 N N 0.039 118.750 118.700 0.020 0.000 2.223 19 N HA -0.069 4.677 4.740 0.010 0.000 0.185 19 N C 1.529 177.048 175.510 0.016 0.000 1.016 19 N CA 1.461 54.524 53.050 0.022 0.000 0.863 19 N CB -0.010 38.490 38.487 0.022 0.000 0.983 19 N HN 0.558 nan 8.380 nan 0.000 0.429 20 D N 0.294 120.700 120.400 0.011 0.000 2.084 20 D HA -0.075 4.572 4.640 0.010 0.000 0.196 20 D C 2.054 178.348 176.300 -0.009 0.000 0.985 20 D CA 0.690 54.692 54.000 0.003 0.000 0.826 20 D CB -0.501 40.299 40.800 0.001 0.000 0.978 20 D HN -0.009 nan 8.370 nan 0.000 0.456 21 V N 0.617 120.525 119.914 -0.011 0.000 2.392 21 V HA -0.201 3.925 4.120 0.010 0.000 0.249 21 V C 2.478 178.536 176.094 -0.060 0.000 1.059 21 V CA 1.088 63.363 62.300 -0.041 0.000 1.051 21 V CB -0.302 31.499 31.823 -0.037 0.000 0.658 21 V HN 0.069 nan 8.190 nan 0.000 0.455 22 V N -0.427 119.467 119.914 -0.032 0.000 2.446 22 V HA -0.139 3.987 4.120 0.010 0.000 0.244 22 V C 2.224 178.309 176.094 -0.014 0.000 1.039 22 V CA 1.697 63.974 62.300 -0.038 0.000 1.045 22 V CB -0.567 31.254 31.823 -0.003 0.000 0.681 22 V HN 0.502 nan 8.190 nan 0.000 0.459 23 D N 0.546 120.950 120.400 0.007 0.000 2.104 23 D HA -0.184 4.462 4.640 0.010 0.000 0.194 23 D C 2.177 178.483 176.300 0.010 0.000 0.994 23 D CA 1.542 55.556 54.000 0.024 0.000 0.830 23 D CB -0.155 40.660 40.800 0.025 0.000 0.959 23 D HN 0.571 nan 8.370 nan 0.000 0.452 24 E N 0.322 120.515 120.200 -0.012 0.000 2.150 24 E HA -0.057 4.299 4.350 0.010 0.000 0.193 24 E C 2.177 178.749 176.600 -0.046 0.000 0.985 24 E CA 0.709 57.096 56.400 -0.023 0.000 0.814 24 E CB 0.049 29.731 29.700 -0.031 0.000 0.752 24 E HN 0.041 nan 8.360 nan 0.000 0.466 25 S N 0.951 116.607 115.700 -0.074 0.000 2.355 25 S HA -0.062 4.414 4.470 0.010 0.000 0.222 25 S C 1.975 176.493 174.600 -0.135 0.000 1.031 25 S CA 0.704 58.830 58.200 -0.123 0.000 0.993 25 S CB -0.125 62.970 63.200 -0.175 0.000 0.859 25 S HN 0.193 nan 8.310 nan 0.000 0.453 26 L N 1.141 122.316 121.223 -0.081 0.000 2.046 26 L HA -0.127 4.219 4.340 0.010 0.000 0.208 26 L C 2.366 179.252 176.870 0.026 0.000 1.077 26 L CA 1.337 56.156 54.840 -0.036 0.000 0.747 26 L CB -0.634 41.529 42.059 0.174 0.000 0.896 26 L HN 0.293 nan 8.230 nan 0.000 0.432 27 K N 0.352 120.775 120.400 0.039 0.000 2.097 27 K HA -0.156 4.170 4.320 0.010 0.000 0.206 27 K C 2.281 178.890 176.600 0.014 0.000 1.049 27 K CA 1.694 58.011 56.287 0.049 0.000 0.933 27 K CB -0.234 32.286 32.500 0.034 0.000 0.717 27 K HN 0.344 nan 8.250 nan 0.000 0.442 28 S N 0.721 116.402 115.700 -0.032 0.000 2.440 28 S HA -0.098 4.378 4.470 0.010 0.000 0.238 28 S C 1.645 176.213 174.600 -0.054 0.000 1.010 28 S CA 1.180 59.353 58.200 -0.045 0.000 0.972 28 S CB -0.450 62.709 63.200 -0.069 0.000 0.774 28 S HN 0.184 nan 8.310 nan 0.000 0.501 29 V N -2.897 116.962 119.914 -0.090 0.000 3.121 29 V HA 0.742 4.868 4.120 0.010 0.000 0.344 29 V C 1.222 177.357 176.094 0.069 0.000 1.390 29 V CA -0.194 62.046 62.300 -0.100 0.000 1.177 29 V CB -0.864 30.751 31.823 -0.347 0.000 1.163 29 V HN 0.674 nan 8.190 nan 0.000 0.484 30 G N -0.605 108.263 108.800 0.113 0.000 2.203 30 G HA2 -0.286 3.680 3.960 0.010 0.000 0.263 30 G HA3 -0.286 3.680 3.960 0.010 0.000 0.263 30 G C -0.277 174.824 174.900 0.335 0.000 1.012 30 G CA 0.519 45.729 45.100 0.184 0.000 0.749 30 G HN 0.611 nan 8.290 nan 0.000 0.512 31 W N 0.707 122.025 121.300 0.030 0.000 2.303 31 W HA 0.617 5.283 4.660 0.011 0.000 0.334 31 W C 0.542 177.077 176.519 0.028 0.000 1.197 31 W CA -1.344 56.022 57.345 0.034 0.000 1.262 31 W CB 0.488 29.974 29.460 0.044 0.000 1.153 31 W HN 0.253 nan 8.180 nan 0.000 0.596 32 E N 3.177 123.498 120.200 0.201 0.000 2.290 32 E HA 0.109 4.466 4.350 0.010 0.000 0.277 32 E C -1.715 174.978 176.600 0.155 0.000 1.035 32 E CA -1.337 55.139 56.400 0.126 0.000 0.873 32 E CB 0.293 30.025 29.700 0.052 0.000 1.029 32 E HN 0.046 nan 8.360 nan 0.000 0.419 33 P HA -0.160 nan 4.420 nan 0.000 0.221 33 P C -0.114 177.253 177.300 0.113 0.000 1.145 33 P CA 1.170 64.345 63.100 0.126 0.000 0.795 33 P CB 0.157 31.906 31.700 0.082 0.000 0.775 34 D N -2.753 117.698 120.400 0.084 0.000 2.462 34 D HA 0.031 4.677 4.640 0.010 0.000 0.221 34 D C 0.471 176.802 176.300 0.052 0.000 1.173 34 D CA -0.544 53.495 54.000 0.066 0.000 0.831 34 D CB -0.758 40.068 40.800 0.043 0.000 1.001 34 D HN 0.001 nan 8.370 nan 0.000 0.499 35 R N 0.848 121.381 120.500 0.055 0.000 2.478 35 R HA 0.027 4.373 4.340 0.010 0.000 0.281 35 R C -0.663 175.633 176.300 -0.007 0.000 0.939 35 R CA 0.223 56.317 56.100 -0.010 0.000 1.120 35 R CB 0.410 30.663 30.300 -0.078 0.000 0.885 35 R HN -0.104 nan 8.270 nan 0.000 0.415 36 V N 7.189 127.082 119.914 -0.035 0.000 2.364 36 V HA 0.224 4.350 4.120 0.010 0.000 0.272 36 V C 0.411 176.475 176.094 -0.049 0.000 1.036 36 V CA -0.572 61.712 62.300 -0.026 0.000 0.880 36 V CB 1.219 33.024 31.823 -0.030 0.000 0.991 36 V HN 0.545 nan 8.190 nan 0.000 0.460 37 I N 4.578 125.139 120.570 -0.015 0.000 2.331 37 I HA 0.325 4.501 4.170 0.010 0.000 0.292 37 I C 0.794 176.914 176.117 0.006 0.000 0.998 37 I CA -0.093 61.196 61.300 -0.018 0.000 1.267 37 I CB 1.389 39.410 38.000 0.034 0.000 1.386 37 I HN 0.675 nan 8.210 nan 0.000 0.476 38 T N 3.421 117.969 114.554 -0.009 0.000 2.909 38 T HA 0.314 4.670 4.350 0.010 0.000 0.289 38 T C -1.793 172.926 174.700 0.033 0.000 1.005 38 T CA -1.571 60.531 62.100 0.004 0.000 1.084 38 T CB 1.489 70.351 68.868 -0.009 0.000 0.975 38 T HN 0.308 nan 8.240 nan 0.000 0.509 39 P HA -0.077 nan 4.420 nan 0.000 0.215 39 P C 1.169 178.505 177.300 0.059 0.000 1.157 39 P CA 0.723 63.874 63.100 0.084 0.000 0.874 39 P CB 0.006 31.762 31.700 0.093 0.000 0.790 40 L N -1.407 119.839 121.223 0.038 0.000 2.591 40 L HA 0.129 4.475 4.340 0.010 0.000 0.228 40 L C 1.164 178.046 176.870 0.020 0.000 1.133 40 L CA 0.332 55.189 54.840 0.028 0.000 0.880 40 L CB -1.462 40.611 42.059 0.023 0.000 1.033 40 L HN 0.067 nan 8.230 nan 0.000 0.450 41 E N 0.444 120.654 120.200 0.016 0.000 2.398 41 E HA -0.010 4.346 4.350 0.010 0.000 0.263 41 E C -0.746 175.864 176.600 0.016 0.000 1.046 41 E CA -0.188 56.215 56.400 0.006 0.000 0.908 41 E CB 0.603 30.296 29.700 -0.012 0.000 0.963 41 E HN 0.115 nan 8.360 nan 0.000 0.431 42 D N 3.166 123.577 120.400 0.018 0.000 2.233 42 D HA 0.279 4.925 4.640 0.010 0.000 0.240 42 D C -0.628 175.704 176.300 0.054 0.000 1.074 42 D CA -0.340 53.681 54.000 0.036 0.000 0.838 42 D CB 0.869 41.689 40.800 0.033 0.000 1.124 42 D HN 0.234 nan 8.370 nan 0.000 0.475 43 I N 1.819 122.445 120.570 0.093 0.000 2.377 43 I HA 0.159 4.335 4.170 0.010 0.000 0.293 43 I C 0.241 176.476 176.117 0.197 0.000 0.987 43 I CA -0.748 60.652 61.300 0.167 0.000 1.185 43 I CB 1.506 39.657 38.000 0.252 0.000 1.341 43 I HN 0.346 nan 8.210 nan 0.000 0.455 44 D N 5.106 125.639 120.400 0.223 0.000 2.412 44 D HA -0.055 4.591 4.640 0.010 0.000 0.257 44 D C 0.839 177.258 176.300 0.197 0.000 1.217 44 D CA 0.259 54.369 54.000 0.184 0.000 0.897 44 D CB 0.895 41.802 40.800 0.178 0.000 1.132 44 D HN 0.327 nan 8.370 nan 0.000 0.493 45 D N 2.831 123.319 120.400 0.146 0.000 2.190 45 D HA -0.199 4.447 4.640 0.010 0.000 0.200 45 D C 1.283 177.647 176.300 0.108 0.000 0.992 45 D CA 0.971 55.053 54.000 0.137 0.000 0.854 45 D CB 0.057 40.904 40.800 0.078 0.000 0.936 45 D HN 0.609 nan 8.370 nan 0.000 0.462 46 D N 0.477 120.928 120.400 0.085 0.000 2.144 46 D HA -0.120 4.526 4.640 0.010 0.000 0.200 46 D C 1.725 178.057 176.300 0.054 0.000 0.978 46 D CA 0.934 54.968 54.000 0.057 0.000 0.833 46 D CB 0.106 40.933 40.800 0.045 0.000 0.961 46 D HN 0.202 nan 8.370 nan 0.000 0.470 47 E N -0.545 119.705 120.200 0.084 0.000 2.106 47 E HA -0.118 4.238 4.350 0.010 0.000 0.192 47 E C 2.279 178.837 176.600 -0.069 0.000 0.984 47 E CA 0.768 57.172 56.400 0.007 0.000 0.806 47 E CB 0.174 29.955 29.700 0.135 0.000 0.750 47 E HN 0.180 nan 8.360 nan 0.000 0.458 48 V N 1.264 121.231 119.914 0.089 0.000 2.295 48 V HA -0.285 3.841 4.120 0.010 0.000 0.246 48 V C 2.444 178.652 176.094 0.190 0.000 1.049 48 V CA 1.970 64.386 62.300 0.192 0.000 1.024 48 V CB -0.554 31.487 31.823 0.364 0.000 0.648 48 V HN 0.233 nan 8.190 nan 0.000 0.447 49 R N 0.131 120.700 120.500 0.114 0.000 2.096 49 R HA -0.219 4.127 4.340 0.010 0.000 0.240 49 R C 2.537 178.883 176.300 0.076 0.000 1.139 49 R CA 2.027 58.182 56.100 0.092 0.000 0.952 49 R CB -0.195 30.128 30.300 0.038 0.000 0.854 49 R HN 0.437 nan 8.270 nan 0.000 0.436 50 R N -0.073 120.435 120.500 0.014 0.000 2.092 50 R HA -0.037 4.309 4.340 0.010 0.000 0.231 50 R C 2.348 178.604 176.300 -0.072 0.000 1.119 50 R CA 1.462 57.542 56.100 -0.034 0.000 0.970 50 R CB -0.251 30.012 30.300 -0.061 0.000 0.864 50 R HN 0.300 nan 8.270 nan 0.000 0.440 51 I N -0.260 120.248 120.570 -0.104 0.000 2.179 51 I HA -0.273 3.903 4.170 0.010 0.000 0.242 51 I C 1.663 177.679 176.117 -0.168 0.000 1.088 51 I CA 1.391 62.581 61.300 -0.182 0.000 1.357 51 I CB -0.194 37.647 38.000 -0.265 0.000 1.051 51 I HN 0.054 nan 8.210 nan 0.000 0.409 52 F N 0.822 120.641 119.950 -0.218 0.000 2.234 52 F HA -0.164 4.365 4.527 0.004 0.000 0.299 52 F C 2.532 178.196 175.800 -0.226 0.000 1.087 52 F CA 1.265 59.089 58.000 -0.293 0.000 1.340 52 F CB -0.661 38.127 39.000 -0.353 0.000 1.031 52 F HN 0.003 nan 8.300 nan 0.000 0.500 53 A N -0.631 122.203 122.820 0.023 0.000 1.930 53 A HA -0.199 4.127 4.320 0.010 0.000 0.217 53 A C 2.134 179.668 177.584 -0.083 0.000 1.175 53 A CA 1.666 53.689 52.037 -0.024 0.000 0.627 53 A CB -0.489 18.506 19.000 -0.008 0.000 0.815 53 A HN 0.202 nan 8.150 nan 0.000 0.443 54 K N -0.248 120.085 120.400 -0.111 0.000 2.062 54 K HA 0.004 4.330 4.320 0.010 0.000 0.205 54 K C 1.704 178.197 176.600 -0.178 0.000 1.051 54 K CA 1.368 57.578 56.287 -0.129 0.000 0.941 54 K CB -0.571 31.851 32.500 -0.130 0.000 0.719 54 K HN 0.185 nan 8.250 nan 0.000 0.440 55 V N 0.459 120.218 119.914 -0.258 0.000 2.324 55 V HA -0.273 3.853 4.120 0.010 0.000 0.250 55 V C 2.353 178.245 176.094 -0.338 0.000 1.060 55 V CA 2.179 64.261 62.300 -0.364 0.000 1.042 55 V CB -0.767 30.715 31.823 -0.567 0.000 0.650 55 V HN 0.481 nan 8.190 nan 0.000 0.450 56 S N -0.702 114.844 115.700 -0.257 0.000 2.356 56 S HA -0.282 4.194 4.470 0.010 0.000 0.223 56 S C 2.121 176.634 174.600 -0.146 0.000 1.032 56 S CA 2.063 60.147 58.200 -0.193 0.000 1.005 56 S CB -0.322 62.809 63.200 -0.114 0.000 0.867 56 S HN 0.734 nan 8.310 nan 0.000 0.449 57 E N 0.288 120.416 120.200 -0.120 0.000 2.085 57 E HA -0.197 4.159 4.350 0.010 0.000 0.194 57 E C 2.012 178.555 176.600 -0.095 0.000 0.994 57 E CA 1.232 57.578 56.400 -0.090 0.000 0.801 57 E CB -0.100 29.555 29.700 -0.075 0.000 0.743 57 E HN 0.528 nan 8.360 nan 0.000 0.453 58 K N -0.533 119.795 120.400 -0.120 0.000 2.155 58 K HA -0.059 4.267 4.320 0.010 0.000 0.203 58 K C 2.236 178.771 176.600 -0.108 0.000 1.052 58 K CA 1.579 57.802 56.287 -0.106 0.000 0.948 58 K CB 0.066 32.498 32.500 -0.112 0.000 0.728 58 K HN 0.259 nan 8.250 nan 0.000 0.448 59 T N -3.727 110.733 114.554 -0.157 0.000 3.037 59 T HA 0.174 4.530 4.350 0.010 0.000 0.252 59 T C 1.551 176.194 174.700 -0.094 0.000 1.073 59 T CA 0.623 62.637 62.100 -0.144 0.000 1.091 59 T CB 0.521 69.219 68.868 -0.283 0.000 0.935 59 T HN 0.301 nan 8.240 nan 0.000 0.488 60 G N 1.413 110.156 108.800 -0.095 0.000 2.195 60 G HA2 -0.229 3.737 3.960 0.010 0.000 0.246 60 G HA3 -0.229 3.737 3.960 0.010 0.000 0.246 60 G C -0.007 174.859 174.900 -0.056 0.000 0.984 60 G CA 0.129 45.193 45.100 -0.061 0.000 0.633 60 G HN 0.686 nan 8.290 nan 0.000 0.525 61 K N 1.096 121.447 120.400 -0.082 0.000 2.144 61 K HA 0.441 4.767 4.320 0.010 0.000 0.270 61 K C 0.575 177.139 176.600 -0.061 0.000 1.005 61 K CA -0.152 56.099 56.287 -0.060 0.000 0.932 61 K CB 0.588 33.048 32.500 -0.066 0.000 1.021 61 K HN 0.522 nan 8.250 nan 0.000 0.462 62 N N -0.218 118.468 118.700 -0.023 0.000 2.467 62 N HA -0.027 4.719 4.740 0.010 0.000 0.262 62 N C 0.752 176.264 175.510 0.004 0.000 1.234 62 N CA -0.491 52.554 53.050 -0.008 0.000 0.952 62 N CB 0.522 39.017 38.487 0.013 0.000 1.158 62 N HN 0.180 nan 8.380 nan 0.000 0.463 63 V N 0.574 120.503 119.914 0.025 0.000 2.324 63 V HA -0.304 3.822 4.120 0.010 0.000 0.250 63 V C 1.718 177.908 176.094 0.161 0.000 1.060 63 V CA 1.896 64.240 62.300 0.073 0.000 1.042 63 V CB -0.931 30.960 31.823 0.112 0.000 0.650 63 V HN 0.674 nan 8.190 nan 0.000 0.450 64 N N 0.135 118.924 118.700 0.147 0.000 2.069 64 N HA -0.214 4.532 4.740 0.010 0.000 0.191 64 N C 1.897 177.506 175.510 0.165 0.000 1.031 64 N CA 1.756 54.911 53.050 0.174 0.000 0.852 64 N CB -0.431 38.126 38.487 0.116 0.000 1.018 64 N HN 0.662 nan 8.380 nan 0.000 0.423 65 E N 0.549 120.811 120.200 0.104 0.000 2.085 65 E HA -0.130 4.226 4.350 0.010 0.000 0.194 65 E C 1.928 178.589 176.600 0.101 0.000 0.994 65 E CA 0.874 57.327 56.400 0.088 0.000 0.801 65 E CB -0.083 29.648 29.700 0.052 0.000 0.743 65 E HN 0.321 nan 8.360 nan 0.000 0.453 66 I N -0.600 120.005 120.570 0.058 0.000 2.252 66 I HA -0.240 3.936 4.170 0.010 0.000 0.245 66 I C 1.912 178.060 176.117 0.051 0.000 1.102 66 I CA 1.041 62.349 61.300 0.013 0.000 1.385 66 I CB -0.318 37.581 38.000 -0.167 0.000 1.064 66 I HN 0.302 nan 8.210 nan 0.000 0.414 67 W N 0.783 122.136 121.300 0.088 0.000 2.374 67 W HA -0.202 4.461 4.660 0.004 0.000 0.288 67 W C 2.789 179.382 176.519 0.123 0.000 1.218 67 W CA 0.620 57.983 57.345 0.030 0.000 1.245 67 W CB -0.117 29.278 29.460 -0.108 0.000 1.126 67 W HN 0.011 nan 8.180 nan 0.000 0.545 68 R N 1.054 121.740 120.500 0.311 0.000 2.075 68 R HA -0.121 4.225 4.340 0.010 0.000 0.232 68 R C 1.739 178.147 176.300 0.180 0.000 1.126 68 R CA 1.877 58.106 56.100 0.215 0.000 0.963 68 R CB -0.552 29.832 30.300 0.141 0.000 0.858 68 R HN 0.185 nan 8.270 nan 0.000 0.435 69 E N -0.665 119.633 120.200 0.164 0.000 2.106 69 E HA -0.119 4.237 4.350 0.010 0.000 0.192 69 E C 1.896 178.577 176.600 0.135 0.000 0.984 69 E CA 1.353 57.827 56.400 0.125 0.000 0.806 69 E CB 0.019 29.799 29.700 0.132 0.000 0.750 69 E HN 0.120 nan 8.360 nan 0.000 0.458 70 V N 1.077 121.105 119.914 0.190 0.000 2.358 70 V HA -0.166 3.960 4.120 0.010 0.000 0.246 70 V C 2.380 178.698 176.094 0.374 0.000 1.047 70 V CA 1.945 64.376 62.300 0.217 0.000 1.035 70 V CB -0.908 30.980 31.823 0.108 0.000 0.658 70 V HN 0.396 nan 8.190 nan 0.000 0.452 71 G N -0.083 109.004 108.800 0.479 0.000 2.476 71 G HA2 -0.287 3.679 3.960 0.010 0.000 0.218 71 G HA3 -0.287 3.679 3.960 0.010 0.000 0.218 71 G C 1.744 176.723 174.900 0.132 0.000 1.164 71 G CA 0.984 46.265 45.100 0.301 0.000 0.768 71 G HN 0.434 nan 8.290 nan 0.000 0.560 72 R N -0.468 120.099 120.500 0.112 0.000 2.073 72 R HA -0.070 4.276 4.340 0.010 0.000 0.234 72 R C 2.681 179.024 176.300 0.072 0.000 1.134 72 R CA 1.642 57.782 56.100 0.066 0.000 0.952 72 R CB -0.314 30.016 30.300 0.049 0.000 0.850 72 R HN 0.412 nan 8.270 nan 0.000 0.433 73 Q N 0.586 120.434 119.800 0.080 0.000 2.187 73 Q HA -0.098 4.248 4.340 0.010 0.000 0.199 73 Q C 1.534 177.585 176.000 0.086 0.000 0.957 73 Q CA 1.392 57.228 55.803 0.055 0.000 0.857 73 Q CB -0.104 28.642 28.738 0.014 0.000 0.929 73 Q HN 0.122 nan 8.270 nan 0.000 0.453 74 N N -0.310 118.491 118.700 0.169 0.000 2.309 74 N HA -0.082 4.664 4.740 0.010 0.000 0.182 74 N C 1.196 176.811 175.510 0.175 0.000 1.018 74 N CA 0.775 53.961 53.050 0.226 0.000 0.876 74 N CB -0.075 38.691 38.487 0.464 0.000 0.972 74 N HN 0.278 nan 8.380 nan 0.000 0.434 75 I N 1.116 121.759 120.570 0.122 0.000 2.208 75 I HA -0.262 3.914 4.170 0.010 0.000 0.245 75 I C 2.265 178.349 176.117 -0.056 0.000 1.097 75 I CA 1.171 62.519 61.300 0.080 0.000 1.363 75 I CB -0.974 37.066 38.000 0.067 0.000 1.051 75 I HN 0.353 nan 8.210 nan 0.000 0.413 76 K N 0.690 121.076 120.400 -0.023 0.000 2.002 76 K HA -0.182 4.145 4.320 0.010 0.000 0.209 76 K C 2.041 178.591 176.600 -0.083 0.000 1.048 76 K CA 2.147 58.405 56.287 -0.049 0.000 0.930 76 K CB -0.076 32.426 32.500 0.003 0.000 0.714 76 K HN 0.224 nan 8.250 nan 0.000 0.438 77 T N 0.941 115.456 114.554 -0.065 0.000 2.635 77 T HA -0.181 4.175 4.350 0.010 0.000 0.267 77 T C 1.533 176.082 174.700 -0.251 0.000 1.040 77 T CA 1.708 63.688 62.100 -0.201 0.000 1.156 77 T CB -0.469 68.254 68.868 -0.242 0.000 0.863 77 T HN 0.253 nan 8.240 nan 0.000 0.430 78 F N 2.167 122.011 119.950 -0.176 0.000 2.171 78 F HA -0.156 4.377 4.527 0.010 0.000 0.300 78 F C 2.737 178.578 175.800 0.069 0.000 1.090 78 F CA 1.498 59.540 58.000 0.070 0.000 1.293 78 F CB -0.381 38.765 39.000 0.244 0.000 1.013 78 F HN 0.214 nan 8.300 nan 0.000 0.486 79 S N -0.757 114.819 115.700 -0.208 0.000 2.419 79 S HA -0.194 4.282 4.470 0.010 0.000 0.233 79 S C 1.789 176.259 174.600 -0.215 0.000 1.016 79 S CA 1.357 59.117 58.200 -0.733 0.000 0.974 79 S CB -0.647 61.696 63.200 -1.428 0.000 0.786 79 S HN 0.581 nan 8.310 nan 0.000 0.492 80 E N -0.090 120.056 120.200 -0.090 0.000 2.072 80 E HA -0.059 4.297 4.350 0.010 0.000 0.190 80 E C 1.574 178.239 176.600 0.108 0.000 0.982 80 E CA 1.121 57.549 56.400 0.047 0.000 0.803 80 E CB -0.153 29.617 29.700 0.117 0.000 0.755 80 E HN 0.672 nan 8.360 nan 0.000 0.453 81 W N -0.319 120.757 121.300 -0.373 0.000 2.576 81 W HA 0.085 4.755 4.660 0.017 0.000 0.270 81 W C 0.437 176.295 176.519 -1.101 0.000 1.255 81 W CA 0.264 57.125 57.345 -0.806 0.000 1.314 81 W CB -0.038 28.746 29.460 -1.126 0.000 1.101 81 W HN -0.075 nan 8.180 nan 0.000 0.595 82 F N -0.395 119.618 119.950 0.106 0.000 2.593 82 F HA 0.276 4.808 4.527 0.008 0.000 0.336 82 F C -1.837 174.202 175.800 0.399 0.000 1.491 82 F CA -1.752 56.366 58.000 0.197 0.000 1.114 82 F CB 0.598 39.670 39.000 0.120 0.000 1.468 82 F HN -0.290 nan 8.300 nan 0.000 0.579 83 P HA -0.151 nan 4.420 nan 0.000 0.225 83 P C 1.639 179.191 177.300 0.419 0.000 1.148 83 P CA 1.321 64.634 63.100 0.354 0.000 0.779 83 P CB 0.078 31.889 31.700 0.185 0.000 0.780 84 S N -2.232 113.648 115.700 0.299 0.000 2.447 84 S HA -0.161 4.315 4.470 0.010 0.000 0.233 84 S C 1.653 176.308 174.600 0.092 0.000 1.006 84 S CA 0.732 59.004 58.200 0.121 0.000 0.957 84 S CB -1.569 61.603 63.200 -0.048 0.000 0.773 84 S HN 0.176 nan 8.310 nan 0.000 0.507 85 Y N 0.186 120.675 120.300 0.315 0.000 2.544 85 Y HA 0.296 4.853 4.550 0.011 0.000 0.286 85 Y C 1.316 177.260 175.900 0.072 0.000 1.141 85 Y CA 0.300 58.485 58.100 0.141 0.000 1.299 85 Y CB -0.254 38.234 38.460 0.047 0.000 1.030 85 Y HN 0.307 nan 8.280 nan 0.000 0.543 86 F N -1.287 118.918 119.950 0.423 0.000 2.680 86 F HA 0.388 4.920 4.527 0.009 0.000 0.290 86 F C 1.502 177.520 175.800 0.364 0.000 1.114 86 F CA -0.347 57.854 58.000 0.335 0.000 1.333 86 F CB -0.367 38.569 39.000 -0.108 0.000 1.091 86 F HN -0.246 nan 8.300 nan 0.000 0.606 87 A N 0.900 123.991 122.820 0.452 0.000 2.566 87 A HA 0.348 4.674 4.320 0.010 0.000 0.245 87 A C 1.600 179.349 177.584 0.275 0.000 1.056 87 A CA 0.827 53.053 52.037 0.315 0.000 0.757 87 A CB -1.028 18.103 19.000 0.219 0.000 0.979 87 A HN 1.024 nan 8.150 nan 0.000 0.508 88 G N 2.391 111.341 108.800 0.250 0.000 2.180 88 G HA2 -0.278 3.688 3.960 0.010 0.000 0.263 88 G HA3 -0.278 3.688 3.960 0.010 0.000 0.263 88 G C 0.402 175.429 174.900 0.211 0.000 0.989 88 G CA 1.001 46.217 45.100 0.193 0.000 0.692 88 G HN 0.975 nan 8.290 nan 0.000 0.526 89 R N -0.804 119.892 120.500 0.327 0.000 2.782 89 R HA 0.794 5.140 4.340 0.010 0.000 0.258 89 R C 0.501 176.929 176.300 0.213 0.000 1.055 89 R CA -0.827 55.433 56.100 0.267 0.000 1.065 89 R CB 1.071 31.572 30.300 0.334 0.000 1.172 89 R HN 0.224 nan 8.270 nan 0.000 0.510 90 R N 0.462 120.923 120.500 -0.065 0.000 2.854 90 R HA 0.203 4.549 4.340 0.010 0.000 0.271 90 R C 0.799 176.726 176.300 -0.620 0.000 0.996 90 R CA -0.847 55.080 56.100 -0.288 0.000 0.961 90 R CB 1.152 31.372 30.300 -0.133 0.000 1.182 90 R HN 0.314 nan 8.270 nan 0.000 0.479 91 L N 2.010 122.804 121.223 -0.715 0.000 1.997 91 L HA -0.217 4.129 4.340 0.010 0.000 0.216 91 L C 2.089 178.860 176.870 -0.165 0.000 1.074 91 L CA 1.919 56.435 54.840 -0.539 0.000 0.763 91 L CB -0.626 41.393 42.059 -0.066 0.000 0.890 91 L HN 0.596 nan 8.230 nan 0.000 0.434 92 V N 0.055 119.827 119.914 -0.237 0.000 2.287 92 V HA -0.342 3.784 4.120 0.010 0.000 0.248 92 V C 2.380 178.403 176.094 -0.119 0.000 1.053 92 V CA 2.396 64.519 62.300 -0.296 0.000 1.027 92 V CB -0.575 30.794 31.823 -0.757 0.000 0.646 92 V HN 0.655 nan 8.190 nan 0.000 0.447 93 N N -0.316 118.304 118.700 -0.134 0.000 2.120 93 N HA -0.160 4.586 4.740 0.010 0.000 0.188 93 N C 1.613 177.129 175.510 0.010 0.000 1.024 93 N CA 1.944 54.964 53.050 -0.050 0.000 0.852 93 N CB -0.681 37.779 38.487 -0.045 0.000 1.003 93 N HN 0.661 nan 8.380 nan 0.000 0.424 94 F N 1.468 121.320 119.950 -0.163 0.000 2.095 94 F HA -0.088 4.445 4.527 0.010 0.000 0.298 94 F C 1.948 177.725 175.800 -0.037 0.000 1.104 94 F CA 1.242 59.176 58.000 -0.110 0.000 1.232 94 F CB -0.261 38.607 39.000 -0.220 0.000 0.987 94 F HN -0.042 nan 8.300 nan 0.000 0.475 95 L N -0.416 120.868 121.223 0.101 0.000 2.056 95 L HA -0.227 4.119 4.340 0.010 0.000 0.207 95 L C 2.469 179.343 176.870 0.005 0.000 1.078 95 L CA 1.181 56.059 54.840 0.062 0.000 0.749 95 L CB -0.561 41.631 42.059 0.221 0.000 0.901 95 L HN 0.231 nan 8.230 nan 0.000 0.433 96 M N -0.490 119.131 119.600 0.035 0.000 2.419 96 M HA -0.118 4.368 4.480 0.010 0.000 0.264 96 M C 2.241 178.534 176.300 -0.012 0.000 1.082 96 M CA 1.243 56.569 55.300 0.043 0.000 1.119 96 M CB -0.242 32.415 32.600 0.095 0.000 1.398 96 M HN 0.425 nan 8.290 nan 0.000 0.453 97 M N -1.739 117.826 119.600 -0.059 0.000 2.558 97 M HA 0.029 4.515 4.480 0.010 0.000 0.255 97 M C 1.827 178.061 176.300 -0.110 0.000 1.113 97 M CA 1.020 56.278 55.300 -0.069 0.000 1.097 97 M CB -0.316 32.246 32.600 -0.063 0.000 1.426 97 M HN 0.067 nan 8.290 nan 0.000 0.488 98 M N 1.953 121.447 119.600 -0.176 0.000 2.296 98 M HA -0.109 4.377 4.480 0.010 0.000 0.265 98 M C 1.379 177.611 176.300 -0.113 0.000 1.064 98 M CA 1.729 56.899 55.300 -0.216 0.000 1.109 98 M CB -0.676 31.742 32.600 -0.304 0.000 1.396 98 M HN 0.466 nan 8.290 nan 0.000 0.430 99 D N -0.653 119.708 120.400 -0.066 0.000 2.117 99 D HA -0.191 4.455 4.640 0.010 0.000 0.198 99 D C 1.889 178.165 176.300 -0.040 0.000 0.982 99 D CA 1.229 55.203 54.000 -0.043 0.000 0.828 99 D CB 0.042 40.825 40.800 -0.028 0.000 0.967 99 D HN 0.334 nan 8.370 nan 0.000 0.464 100 E N -0.430 119.749 120.200 -0.035 0.000 2.106 100 E HA -0.073 4.283 4.350 0.010 0.000 0.192 100 E C 2.111 178.702 176.600 -0.015 0.000 0.984 100 E CA 0.508 56.895 56.400 -0.021 0.000 0.806 100 E CB -0.255 29.436 29.700 -0.014 0.000 0.750 100 E HN 0.154 nan 8.360 nan 0.000 0.458 101 V N 0.120 120.019 119.914 -0.024 0.000 2.324 101 V HA -0.262 3.864 4.120 0.010 0.000 0.250 101 V C 2.240 178.324 176.094 -0.017 0.000 1.060 101 V CA 2.049 64.348 62.300 -0.001 0.000 1.042 101 V CB -1.082 30.723 31.823 -0.030 0.000 0.650 101 V HN 0.481 nan 8.190 nan 0.000 0.450 102 G N -0.468 108.304 108.800 -0.045 0.000 2.402 102 G HA2 -0.175 3.791 3.960 0.010 0.000 0.216 102 G HA3 -0.175 3.791 3.960 0.010 0.000 0.216 102 G C 1.563 176.450 174.900 -0.021 0.000 1.162 102 G CA 0.841 45.917 45.100 -0.041 0.000 0.777 102 G HN 0.470 nan 8.290 nan 0.000 0.539 103 L N -0.193 121.020 121.223 -0.018 0.000 2.046 103 L HA -0.138 4.209 4.340 0.010 0.000 0.208 103 L C 3.125 179.995 176.870 -0.001 0.000 1.077 103 L CA 1.270 56.103 54.840 -0.011 0.000 0.747 103 L CB -0.536 41.514 42.059 -0.014 0.000 0.896 103 L HN 0.262 nan 8.230 nan 0.000 0.432 104 Q N 0.001 119.804 119.800 0.006 0.000 2.050 104 Q HA -0.193 4.153 4.340 0.010 0.000 0.202 104 Q C 2.394 178.407 176.000 0.022 0.000 0.980 104 Q CA 1.431 57.245 55.803 0.017 0.000 0.840 104 Q CB -0.217 28.539 28.738 0.030 0.000 0.898 104 Q HN 0.464 nan 8.270 nan 0.000 0.424 105 L N 0.022 121.259 121.223 0.022 0.000 2.013 105 L HA -0.257 4.089 4.340 0.010 0.000 0.212 105 L C 2.445 179.322 176.870 0.012 0.000 1.073 105 L CA 1.496 56.348 54.840 0.020 0.000 0.753 105 L CB -0.932 41.128 42.059 0.002 0.000 0.890 105 L HN 0.303 nan 8.230 nan 0.000 0.432 106 T N -0.522 114.034 114.554 0.004 0.000 2.720 106 T HA -0.215 4.141 4.350 0.010 0.000 0.268 106 T C 1.897 176.601 174.700 0.007 0.000 1.037 106 T CA 1.411 63.513 62.100 0.004 0.000 1.144 106 T CB -0.124 68.744 68.868 -0.000 0.000 0.864 106 T HN 0.324 nan 8.240 nan 0.000 0.444 107 K N 0.267 120.672 120.400 0.009 0.000 2.103 107 K HA 0.100 4.426 4.320 0.010 0.000 0.204 107 K C 2.091 178.699 176.600 0.013 0.000 1.052 107 K CA 0.880 57.173 56.287 0.010 0.000 0.945 107 K CB -0.050 32.455 32.500 0.009 0.000 0.722 107 K HN 0.257 nan 8.250 nan 0.000 0.443 108 M N 0.153 119.763 119.600 0.017 0.000 2.514 108 M HA 0.138 4.624 4.480 0.010 0.000 0.258 108 M C 0.589 176.901 176.300 0.021 0.000 1.119 108 M CA 0.751 56.064 55.300 0.021 0.000 1.111 108 M CB 0.020 32.637 32.600 0.029 0.000 1.390 108 M HN -0.034 nan 8.290 nan 0.000 0.475 109 I N 1.039 121.620 120.570 0.018 0.000 2.420 109 I HA 0.210 4.386 4.170 0.010 0.000 0.282 109 I C 0.359 176.484 176.117 0.013 0.000 1.019 109 I CA -0.593 60.718 61.300 0.017 0.000 1.130 109 I CB 1.430 39.440 38.000 0.018 0.000 1.262 109 I HN 0.022 nan 8.210 nan 0.000 0.454 110 K N 5.184 125.591 120.400 0.013 0.000 2.491 110 K HA 0.132 4.458 4.320 0.010 0.000 0.279 110 K C 1.156 177.763 176.600 0.011 0.000 1.026 110 K CA 1.337 57.630 56.287 0.011 0.000 1.070 110 K CB 0.262 32.769 32.500 0.011 0.000 0.887 110 K HN 0.932 nan 8.250 nan 0.000 0.481 111 G N 2.080 110.885 108.800 0.009 0.000 2.225 111 G HA2 -0.303 3.663 3.960 0.010 0.000 0.254 111 G HA3 -0.303 3.663 3.960 0.010 0.000 0.254 111 G C 0.116 175.022 174.900 0.009 0.000 0.988 111 G CA 0.082 45.188 45.100 0.009 0.000 0.625 111 G HN 0.940 nan 8.290 nan 0.000 0.527 112 A N 0.762 123.588 122.820 0.008 0.000 2.440 112 A HA 0.659 4.985 4.320 0.010 0.000 0.251 112 A C 0.968 178.553 177.584 0.003 0.000 1.089 112 A CA 1.407 53.448 52.037 0.006 0.000 0.779 112 A CB 0.230 19.233 19.000 0.005 0.000 1.022 112 A HN 1.683 nan 8.150 nan 0.000 0.492 113 T N 0.957 115.513 114.554 0.003 0.000 3.542 113 T HA 0.510 4.866 4.350 0.010 0.000 0.276 113 T C -2.723 171.977 174.700 -0.001 0.000 1.412 113 T CA -1.237 60.862 62.100 -0.002 0.000 1.664 113 T CB 0.011 68.874 68.868 -0.008 0.000 0.863 113 T HN 0.430 nan 8.240 nan 0.000 0.661 114 P HA 0.336 nan 4.420 nan 0.000 0.268 114 P C -2.407 174.884 177.300 -0.015 0.000 1.205 114 P CA -0.864 62.236 63.100 0.000 0.000 0.771 114 P CB -0.203 31.484 31.700 -0.021 0.000 0.858 115 P HA 0.156 nan 4.420 nan 0.000 0.272 115 P C -0.184 177.063 177.300 -0.088 0.000 1.230 115 P CA -0.192 62.848 63.100 -0.099 0.000 0.788 115 P CB 0.498 32.113 31.700 -0.141 0.000 0.949 116 R N 1.531 121.951 120.500 -0.132 0.000 2.543 116 R HA 0.254 4.600 4.340 0.010 0.000 0.277 116 R C 0.044 176.288 176.300 -0.094 0.000 1.074 116 R CA 0.019 56.059 56.100 -0.100 0.000 1.076 116 R CB -0.328 29.907 30.300 -0.108 0.000 0.993 116 R HN 0.524 nan 8.270 nan 0.000 0.459 117 L N 3.896 125.097 121.223 -0.035 0.000 3.059 117 L HA 0.338 4.684 4.340 0.010 0.000 0.298 117 L C 0.042 176.926 176.870 0.023 0.000 1.304 117 L CA -0.406 54.447 54.840 0.022 0.000 0.855 117 L CB 0.459 42.569 42.059 0.086 0.000 1.266 117 L HN 0.379 nan 8.230 nan 0.000 0.572 118 I N 1.883 122.447 120.570 -0.010 0.000 2.821 118 I HA 0.034 4.210 4.170 0.010 0.000 0.294 118 I C 0.860 176.990 176.117 0.021 0.000 1.210 118 I CA 0.748 62.044 61.300 -0.007 0.000 1.430 118 I CB 0.477 38.460 38.000 -0.029 0.000 1.356 118 I HN 0.308 nan 8.210 nan 0.000 0.563 119 A N 8.547 131.383 122.820 0.027 0.000 2.365 119 A HA 0.804 5.130 4.320 0.010 0.000 0.318 119 A C -0.385 177.207 177.584 0.014 0.000 1.091 119 A CA -0.734 51.332 52.037 0.050 0.000 0.763 119 A CB 1.637 20.690 19.000 0.089 0.000 1.248 119 A HN 0.766 nan 8.150 nan 0.000 0.442 120 K N 1.258 121.659 120.400 0.001 0.000 2.527 120 K HA 0.621 4.947 4.320 0.010 0.000 0.260 120 K C -3.350 173.173 176.600 -0.128 0.000 0.937 120 K CA -2.006 54.237 56.287 -0.073 0.000 0.826 120 K CB 1.966 34.422 32.500 -0.073 0.000 1.359 120 K HN 0.257 nan 8.250 nan 0.000 0.434 121 P HA -0.050 nan 4.420 nan 0.000 0.267 121 P C 0.519 177.673 177.300 -0.244 0.000 1.205 121 P CA -0.456 62.322 63.100 -0.536 0.000 0.765 121 P CB 0.774 31.770 31.700 -1.174 0.000 0.828 122 V N 0.139 119.989 119.914 -0.107 0.000 3.548 122 V HA 0.708 4.834 4.120 0.010 0.000 0.279 122 V C 0.387 176.473 176.094 -0.013 0.000 1.446 122 V CA 0.474 62.750 62.300 -0.041 0.000 1.023 122 V CB -0.245 31.581 31.823 0.004 0.000 0.820 122 V HN 0.554 nan 8.190 nan 0.000 0.438 123 A N 1.009 123.830 122.820 0.003 0.000 2.602 123 A HA 0.609 4.935 4.320 0.010 0.000 0.290 123 A C 0.625 178.255 177.584 0.077 0.000 1.114 123 A CA -0.067 51.988 52.037 0.030 0.000 0.683 123 A CB 1.144 20.187 19.000 0.072 0.000 1.281 123 A HN 0.205 nan 8.150 nan 0.000 0.416 124 K N -0.282 120.147 120.400 0.049 0.000 2.280 124 K HA -0.112 4.214 4.320 0.010 0.000 0.202 124 K C -0.084 176.618 176.600 0.171 0.000 1.047 124 K CA 1.909 58.249 56.287 0.089 0.000 0.942 124 K CB -0.093 32.420 32.500 0.021 0.000 0.739 124 K HN 0.589 nan 8.250 nan 0.000 0.457 125 D N 0.214 120.724 120.400 0.183 0.000 2.623 125 D HA 0.325 4.971 4.640 0.010 0.000 0.252 125 D C -0.532 175.987 176.300 0.366 0.000 1.294 125 D CA -0.590 53.541 54.000 0.219 0.000 0.824 125 D CB 0.703 41.592 40.800 0.148 0.000 1.070 125 D HN 0.272 nan 8.370 nan 0.000 0.487 126 A N 0.539 123.604 122.820 0.409 0.000 2.589 126 A HA 0.668 4.994 4.320 0.010 0.000 0.296 126 A C -0.956 176.846 177.584 0.362 0.000 1.062 126 A CA -1.022 51.228 52.037 0.355 0.000 0.686 126 A CB 1.209 20.306 19.000 0.161 0.000 1.282 126 A HN 0.362 nan 8.150 nan 0.000 0.404 127 I N -1.844 118.927 120.570 0.335 0.000 2.892 127 I HA 0.801 4.977 4.170 0.010 0.000 0.306 127 I C -0.546 175.645 176.117 0.123 0.000 1.078 127 I CA -0.740 60.696 61.300 0.225 0.000 1.032 127 I CB 2.231 40.428 38.000 0.328 0.000 1.229 127 I HN 0.621 nan 8.210 nan 0.000 0.435 128 E N 3.844 124.091 120.200 0.078 0.000 2.179 128 E HA 0.535 4.891 4.350 0.010 0.000 0.275 128 E C -1.199 175.453 176.600 0.087 0.000 0.945 128 E CA -0.858 55.583 56.400 0.068 0.000 0.792 128 E CB 2.517 32.239 29.700 0.037 0.000 1.125 128 E HN 0.576 nan 8.360 nan 0.000 0.397 129 M N 2.684 122.356 119.600 0.119 0.000 2.326 129 M HA 0.298 4.784 4.480 0.010 0.000 0.306 129 M C -1.492 174.897 176.300 0.148 0.000 1.054 129 M CA -0.487 54.905 55.300 0.153 0.000 0.922 129 M CB 1.801 34.543 32.600 0.237 0.000 1.632 129 M HN 0.450 nan 8.290 nan 0.000 0.436 130 E N 3.853 124.093 120.200 0.067 0.000 2.155 130 E HA 0.189 4.545 4.350 0.010 0.000 0.264 130 E C -1.992 174.551 176.600 -0.094 0.000 0.886 130 E CA -0.620 55.776 56.400 -0.007 0.000 0.752 130 E CB 1.251 30.936 29.700 -0.025 0.000 1.133 130 E HN 0.697 nan 8.360 nan 0.000 0.414 131 Y N 4.758 124.788 120.300 -0.451 0.000 2.496 131 Y HA 0.300 4.860 4.550 0.017 0.000 0.334 131 Y C -1.258 174.494 175.900 -0.247 0.000 1.080 131 Y CA -0.014 57.737 58.100 -0.582 0.000 1.355 131 Y CB 0.576 38.290 38.460 -1.242 0.000 1.193 131 Y HN 0.198 nan 8.280 nan 0.000 0.523 132 V N 6.490 126.047 119.914 -0.595 0.000 2.525 132 V HA 0.533 4.659 4.120 0.010 0.000 0.299 132 V C -0.546 175.250 176.094 -0.497 0.000 1.034 132 V CA -0.556 61.487 62.300 -0.428 0.000 0.863 132 V CB 1.227 32.930 31.823 -0.200 0.000 0.999 132 V HN 0.816 nan 8.190 nan 0.000 0.423 133 S N 2.988 118.424 115.700 -0.440 0.000 2.638 133 S HA 0.557 5.033 4.470 0.010 0.000 0.274 133 S C 0.041 174.510 174.600 -0.220 0.000 1.157 133 S CA -0.658 57.331 58.200 -0.351 0.000 0.826 133 S CB 2.241 65.103 63.200 -0.563 0.000 1.139 133 S HN 0.570 nan 8.310 nan 0.000 0.474 134 K N 0.981 121.220 120.400 -0.268 0.000 2.404 134 K HA 0.291 4.617 4.320 0.010 0.000 0.194 134 K C 1.142 177.606 176.600 -0.225 0.000 1.023 134 K CA 0.199 56.275 56.287 -0.351 0.000 1.094 134 K CB 0.065 32.346 32.500 -0.364 0.000 0.841 134 K HN 0.456 nan 8.250 nan 0.000 0.523 135 R N 0.245 120.644 120.500 -0.169 0.000 2.335 135 R HA 0.120 4.467 4.340 0.010 0.000 0.210 135 R C -0.055 176.132 176.300 -0.187 0.000 0.892 135 R CA -0.196 55.819 56.100 -0.142 0.000 1.048 135 R CB 0.394 30.642 30.300 -0.087 0.000 1.067 135 R HN -0.034 nan 8.270 nan 0.000 0.524 136 K N 1.621 121.906 120.400 -0.191 0.000 4.040 136 K HA -0.165 4.161 4.320 0.010 0.000 0.279 136 K C -0.630 175.659 176.600 -0.518 0.000 0.890 136 K CA 0.660 56.672 56.287 -0.458 0.000 0.782 136 K CB -0.602 31.594 32.500 -0.506 0.000 1.613 136 K HN 0.246 nan 8.250 nan 0.000 0.440 137 M N 3.044 122.428 119.600 -0.360 0.000 3.234 137 M HA 0.106 4.592 4.480 0.010 0.000 0.211 137 M C 0.521 176.588 176.300 -0.389 0.000 1.149 137 M CA -0.410 54.608 55.300 -0.470 0.000 1.050 137 M CB 0.263 32.607 32.600 -0.426 0.000 1.281 137 M HN 0.276 nan 8.290 nan 0.000 0.574 138 Y N 0.553 120.696 120.300 -0.262 0.000 2.097 138 Y HA -0.287 4.267 4.550 0.007 0.000 0.282 138 Y C 2.112 177.967 175.900 -0.075 0.000 1.152 138 Y CA 0.821 58.801 58.100 -0.200 0.000 1.136 138 Y CB -0.004 38.412 38.460 -0.074 0.000 0.975 138 Y HN 0.506 nan 8.280 nan 0.000 0.498 139 D N -0.881 119.601 120.400 0.135 0.000 2.144 139 D HA -0.195 4.451 4.640 0.010 0.000 0.200 139 D C 1.771 178.178 176.300 0.179 0.000 0.978 139 D CA 1.195 55.285 54.000 0.149 0.000 0.833 139 D CB -0.381 40.530 40.800 0.185 0.000 0.961 139 D HN 0.344 nan 8.370 nan 0.000 0.470 140 Y N 1.262 121.561 120.300 -0.003 0.000 2.145 140 Y HA -0.251 4.302 4.550 0.005 0.000 0.286 140 Y C 2.137 178.054 175.900 0.028 0.000 1.145 140 Y CA 1.011 59.135 58.100 0.040 0.000 1.148 140 Y CB -0.841 37.526 38.460 -0.154 0.000 0.981 140 Y HN -0.108 nan 8.280 nan 0.000 0.507 141 F N 0.333 120.135 119.950 -0.246 0.000 2.065 141 F HA -0.296 4.241 4.527 0.017 0.000 0.298 141 F C 2.022 177.714 175.800 -0.180 0.000 1.112 141 F CA 2.065 59.873 58.000 -0.319 0.000 1.212 141 F CB -0.868 37.818 39.000 -0.522 0.000 0.975 141 F HN 0.069 nan 8.300 nan 0.000 0.476 142 L N -0.068 120.993 121.223 -0.269 0.000 2.083 142 L HA -0.144 4.202 4.340 0.010 0.000 0.209 142 L C 2.818 179.550 176.870 -0.231 0.000 1.083 142 L CA 1.314 55.966 54.840 -0.314 0.000 0.752 142 L CB -1.595 40.416 42.059 -0.079 0.000 0.899 142 L HN 0.391 nan 8.230 nan 0.000 0.433 143 G N 0.125 108.856 108.800 -0.115 0.000 2.418 143 G HA2 -0.201 3.765 3.960 0.010 0.000 0.217 143 G HA3 -0.201 3.765 3.960 0.010 0.000 0.217 143 G C 1.626 176.465 174.900 -0.102 0.000 1.158 143 G CA 0.490 45.562 45.100 -0.047 0.000 0.771 143 G HN 0.222 nan 8.290 nan 0.000 0.545 144 L N 0.159 121.251 121.223 -0.219 0.000 2.042 144 L HA -0.068 4.278 4.340 0.010 0.000 0.210 144 L C 2.853 179.652 176.870 -0.119 0.000 1.076 144 L CA 0.745 55.467 54.840 -0.196 0.000 0.749 144 L CB -0.391 41.475 42.059 -0.321 0.000 0.893 144 L HN 0.200 nan 8.230 nan 0.000 0.432 145 I N -0.268 120.158 120.570 -0.240 0.000 2.163 145 I HA -0.302 3.874 4.170 0.010 0.000 0.243 145 I C 2.484 178.565 176.117 -0.060 0.000 1.085 145 I CA 1.502 62.699 61.300 -0.172 0.000 1.347 145 I CB -0.337 37.460 38.000 -0.338 0.000 1.044 145 I HN 0.304 nan 8.210 nan 0.000 0.408 146 E N 0.653 120.808 120.200 -0.074 0.000 2.110 146 E HA -0.158 4.198 4.350 0.010 0.000 0.193 146 E C 2.309 178.926 176.600 0.027 0.000 0.988 146 E CA 1.154 57.541 56.400 -0.022 0.000 0.804 146 E CB -0.329 29.355 29.700 -0.026 0.000 0.745 146 E HN 0.609 nan 8.360 nan 0.000 0.458 147 G N 0.664 109.482 108.800 0.031 0.000 2.422 147 G HA2 -0.248 3.718 3.960 0.010 0.000 0.218 147 G HA3 -0.248 3.718 3.960 0.010 0.000 0.218 147 G C 1.688 176.661 174.900 0.122 0.000 1.146 147 G CA 0.784 45.924 45.100 0.066 0.000 0.769 147 G HN 0.144 nan 8.290 nan 0.000 0.547 148 S N 0.426 116.216 115.700 0.151 0.000 2.368 148 S HA -0.133 4.344 4.470 0.010 0.000 0.224 148 S C 2.572 177.375 174.600 0.339 0.000 1.029 148 S CA 1.392 59.747 58.200 0.258 0.000 0.988 148 S CB -0.315 63.080 63.200 0.324 0.000 0.838 148 S HN 0.456 nan 8.310 nan 0.000 0.462 149 S N 1.399 117.230 115.700 0.218 0.000 2.368 149 S HA -0.152 4.324 4.470 0.010 0.000 0.225 149 S C 1.905 176.605 174.600 0.166 0.000 1.030 149 S CA 1.618 59.931 58.200 0.189 0.000 0.999 149 S CB -0.273 62.981 63.200 0.090 0.000 0.844 149 S HN 0.524 nan 8.310 nan 0.000 0.459 150 K N -0.535 119.938 120.400 0.121 0.000 2.025 150 K HA -0.113 4.213 4.320 0.010 0.000 0.207 150 K C 1.995 178.630 176.600 0.058 0.000 1.049 150 K CA 1.567 57.898 56.287 0.073 0.000 0.933 150 K CB -0.515 32.015 32.500 0.049 0.000 0.714 150 K HN 0.451 nan 8.250 nan 0.000 0.438 151 F N 0.642 120.550 119.950 -0.069 0.000 2.091 151 F HA -0.188 4.342 4.527 0.005 0.000 0.299 151 F C 1.443 177.094 175.800 -0.247 0.000 1.103 151 F CA 1.668 59.537 58.000 -0.220 0.000 1.228 151 F CB -0.210 38.561 39.000 -0.382 0.000 0.984 151 F HN -0.002 nan 8.300 nan 0.000 0.477 152 F N 0.611 120.635 119.950 0.124 0.000 2.811 152 F HA 0.140 4.671 4.527 0.007 0.000 0.301 152 F C 0.935 176.718 175.800 -0.029 0.000 1.151 152 F CA 0.259 58.284 58.000 0.041 0.000 1.412 152 F CB -0.371 38.712 39.000 0.138 0.000 1.113 152 F HN -0.190 nan 8.300 nan 0.000 0.579 153 K N 1.596 122.053 120.400 0.095 0.000 3.156 153 K HA -0.243 4.083 4.320 0.010 0.000 0.266 153 K C -0.814 175.841 176.600 0.093 0.000 0.966 153 K CA 0.656 56.974 56.287 0.052 0.000 0.719 153 K CB -1.704 30.787 32.500 -0.014 0.000 1.333 153 K HN 0.477 nan 8.250 nan 0.000 0.468 154 E N 1.128 121.411 120.200 0.139 0.000 2.220 154 E HA 0.128 4.485 4.350 0.010 0.000 0.256 154 E C -0.679 175.989 176.600 0.112 0.000 0.881 154 E CA -0.539 55.938 56.400 0.128 0.000 0.766 154 E CB 1.643 31.439 29.700 0.159 0.000 1.187 154 E HN 0.195 nan 8.360 nan 0.000 0.419 155 E N 4.278 124.523 120.200 0.074 0.000 2.392 155 E HA 0.212 4.568 4.350 0.010 0.000 0.264 155 E C -0.443 176.168 176.600 0.019 0.000 1.024 155 E CA 0.000 56.424 56.400 0.041 0.000 0.903 155 E CB 0.580 30.296 29.700 0.026 0.000 0.963 155 E HN 0.497 nan 8.360 nan 0.000 0.432 156 I N -0.112 120.437 120.570 -0.035 0.000 3.095 156 I HA 0.495 4.671 4.170 0.010 0.000 0.310 156 I C -0.804 175.247 176.117 -0.111 0.000 1.196 156 I CA -1.033 60.188 61.300 -0.131 0.000 0.985 156 I CB 2.207 40.055 38.000 -0.253 0.000 1.250 156 I HN 0.403 nan 8.210 nan 0.000 0.446 157 S N 2.657 118.274 115.700 -0.138 0.000 2.472 157 S HA 0.817 5.293 4.470 0.010 0.000 0.303 157 S C -0.812 173.716 174.600 -0.119 0.000 1.099 157 S CA -0.563 57.579 58.200 -0.097 0.000 1.077 157 S CB 1.801 64.962 63.200 -0.065 0.000 1.031 157 S HN 0.576 nan 8.310 nan 0.000 0.487 158 V N 3.163 123.024 119.914 -0.089 0.000 2.409 158 V HA 0.549 4.675 4.120 0.010 0.000 0.291 158 V C -0.222 175.842 176.094 -0.050 0.000 1.020 158 V CA -0.546 61.704 62.300 -0.083 0.000 0.848 158 V CB 1.338 33.107 31.823 -0.091 0.000 0.990 158 V HN 1.020 nan 8.190 nan 0.000 0.430 159 E N 3.992 124.170 120.200 -0.036 0.000 2.191 159 E HA 0.368 4.724 4.350 0.010 0.000 0.263 159 E C -0.624 175.972 176.600 -0.006 0.000 0.881 159 E CA -0.572 55.816 56.400 -0.020 0.000 0.757 159 E CB 1.652 31.342 29.700 -0.017 0.000 1.147 159 E HN 0.798 nan 8.360 nan 0.000 0.414 160 E N 3.492 123.688 120.200 -0.006 0.000 2.316 160 E HA 0.118 4.474 4.350 0.010 0.000 0.275 160 E C -0.133 176.462 176.600 -0.008 0.000 1.029 160 E CA -0.235 56.164 56.400 -0.001 0.000 0.871 160 E CB 1.267 30.958 29.700 -0.015 0.000 1.022 160 E HN 0.459 nan 8.360 nan 0.000 0.418 161 V N 3.820 123.732 119.914 -0.004 0.000 2.908 161 V HA 0.147 4.273 4.120 0.010 0.000 0.240 161 V C 0.023 176.106 176.094 -0.018 0.000 1.117 161 V CA 0.580 62.876 62.300 -0.007 0.000 1.133 161 V CB 0.180 32.005 31.823 0.003 0.000 0.857 161 V HN 0.657 nan 8.190 nan 0.000 0.478 162 E N -0.107 120.077 120.200 -0.027 0.000 2.356 162 E HA 0.671 5.027 4.350 0.010 0.000 0.275 162 E C -0.796 175.752 176.600 -0.086 0.000 0.904 162 E CA -0.663 55.712 56.400 -0.043 0.000 0.757 162 E CB 3.062 32.745 29.700 -0.027 0.000 1.232 162 E HN 0.140 nan 8.360 nan 0.000 0.442 163 R N 1.228 121.662 120.500 -0.111 0.000 2.584 163 R HA 0.735 5.081 4.340 0.010 0.000 0.276 163 R C -1.297 174.944 176.300 -0.098 0.000 1.046 163 R CA -0.434 55.540 56.100 -0.210 0.000 0.906 163 R CB 1.900 31.986 30.300 -0.356 0.000 1.215 163 R HN 0.710 nan 8.270 nan 0.000 0.449 164 G N 2.167 110.955 108.800 -0.020 0.000 2.340 164 G HA2 0.240 4.206 3.960 0.010 0.000 0.298 164 G HA3 0.240 4.206 3.960 0.010 0.000 0.298 164 G C -1.973 173.015 174.900 0.146 0.000 1.498 164 G CA -0.827 44.316 45.100 0.071 0.000 0.847 164 G HN 0.439 nan 8.290 nan 0.000 0.594 165 E N 0.251 120.526 120.200 0.125 0.000 2.212 165 E HA 0.734 5.090 4.350 0.010 0.000 0.268 165 E C -0.304 176.346 176.600 0.083 0.000 0.902 165 E CA -0.778 55.691 56.400 0.115 0.000 0.779 165 E CB 2.500 32.254 29.700 0.089 0.000 1.172 165 E HN 0.520 nan 8.360 nan 0.000 0.409 166 K N 2.186 122.646 120.400 0.100 0.000 2.561 166 K HA 0.181 4.507 4.320 0.010 0.000 0.254 166 K C -1.349 175.333 176.600 0.137 0.000 0.942 166 K CA -0.450 55.889 56.287 0.086 0.000 0.818 166 K CB 1.033 33.566 32.500 0.055 0.000 1.306 166 K HN 0.484 nan 8.250 nan 0.000 0.435 167 D N 2.486 122.953 120.400 0.111 0.000 2.945 167 D HA -0.176 4.470 4.640 0.010 0.000 0.225 167 D C 0.620 177.033 176.300 0.188 0.000 1.158 167 D CA 1.836 55.928 54.000 0.153 0.000 0.805 167 D CB -1.410 39.499 40.800 0.182 0.000 1.098 167 D HN 1.103 nan 8.370 nan 0.000 0.426 168 G N -1.158 107.685 108.800 0.071 0.000 2.162 168 G HA2 -0.334 3.632 3.960 0.010 0.000 0.260 168 G HA3 -0.334 3.632 3.960 0.010 0.000 0.260 168 G C 0.064 174.836 174.900 -0.214 0.000 0.976 168 G CA 0.276 45.329 45.100 -0.078 0.000 0.655 168 G HN 0.414 nan 8.290 nan 0.000 0.533 169 F N 1.771 121.696 119.950 -0.043 0.000 2.427 169 F HA 0.621 5.154 4.527 0.009 0.000 0.346 169 F C 0.836 176.613 175.800 -0.038 0.000 1.120 169 F CA -0.630 57.332 58.000 -0.064 0.000 1.033 169 F CB 2.033 40.988 39.000 -0.075 0.000 1.126 169 F HN -0.000 nan 8.300 nan 0.000 0.462 170 S N 4.229 119.978 115.700 0.081 0.000 2.545 170 S HA 0.546 5.023 4.470 0.010 0.000 0.275 170 S C -0.104 174.605 174.600 0.181 0.000 1.299 170 S CA -0.678 57.611 58.200 0.148 0.000 1.048 170 S CB 0.603 63.828 63.200 0.042 0.000 0.938 170 S HN 0.490 nan 8.310 nan 0.000 0.496 171 R N 1.811 122.470 120.500 0.265 0.000 2.575 171 R HA 0.590 4.936 4.340 0.010 0.000 0.293 171 R C -1.441 174.943 176.300 0.141 0.000 0.983 171 R CA -0.634 55.556 56.100 0.150 0.000 0.887 171 R CB 1.769 32.099 30.300 0.050 0.000 1.184 171 R HN 0.512 nan 8.270 nan 0.000 0.445 172 L N 2.639 123.926 121.223 0.106 0.000 2.482 172 L HA 0.435 4.781 4.340 0.010 0.000 0.269 172 L C -1.263 175.604 176.870 -0.006 0.000 0.967 172 L CA -0.545 54.274 54.840 -0.034 0.000 0.851 172 L CB 1.641 43.637 42.059 -0.105 0.000 1.242 172 L HN 0.518 nan 8.230 nan 0.000 0.404 173 K N 4.906 125.311 120.400 0.008 0.000 2.235 173 K HA 0.708 5.034 4.320 0.010 0.000 0.266 173 K C -1.179 175.468 176.600 0.078 0.000 0.980 173 K CA -0.640 55.675 56.287 0.047 0.000 0.849 173 K CB 1.699 34.209 32.500 0.017 0.000 1.098 173 K HN 0.437 nan 8.250 nan 0.000 0.445 174 V N 0.909 120.904 119.914 0.133 0.000 2.864 174 V HA 0.619 4.745 4.120 0.010 0.000 0.314 174 V C -0.736 175.398 176.094 0.067 0.000 1.073 174 V CA -1.194 61.166 62.300 0.101 0.000 0.956 174 V CB 1.638 33.538 31.823 0.128 0.000 1.023 174 V HN 0.852 nan 8.190 nan 0.000 0.435 175 R N 2.631 123.148 120.500 0.029 0.000 2.295 175 R HA 0.716 5.062 4.340 0.010 0.000 0.324 175 R C -1.303 174.981 176.300 -0.027 0.000 0.968 175 R CA -0.629 55.480 56.100 0.015 0.000 0.837 175 R CB 1.156 31.462 30.300 0.010 0.000 1.133 175 R HN 0.882 nan 8.270 nan 0.000 0.450 176 I N 4.574 125.113 120.570 -0.051 0.000 2.355 176 I HA 0.271 4.447 4.170 0.010 0.000 0.288 176 I C -0.261 175.676 176.117 -0.300 0.000 0.999 176 I CA -0.619 60.564 61.300 -0.196 0.000 1.163 176 I CB 1.763 39.620 38.000 -0.239 0.000 1.316 176 I HN 0.428 nan 8.210 nan 0.000 0.454 177 K N 6.780 126.999 120.400 -0.302 0.000 2.206 177 K HA 0.554 4.880 4.320 0.010 0.000 0.264 177 K C -1.269 175.128 176.600 -0.340 0.000 0.967 177 K CA -0.396 55.765 56.287 -0.211 0.000 0.844 177 K CB 1.011 33.471 32.500 -0.066 0.000 1.099 177 K HN 0.261 nan 8.250 nan 0.000 0.441 178 F N 2.496 122.454 119.950 0.013 0.000 2.403 178 F HA 0.310 4.846 4.527 0.015 0.000 0.326 178 F C 1.575 177.370 175.800 -0.009 0.000 1.081 178 F CA -0.767 57.229 58.000 -0.007 0.000 1.041 178 F CB 0.948 39.926 39.000 -0.037 0.000 1.234 178 F HN 0.480 nan 8.300 nan 0.000 0.503 179 K N 0.527 121.034 120.400 0.179 0.000 2.026 179 K HA -0.021 4.305 4.320 0.010 0.000 0.208 179 K C 0.048 176.695 176.600 0.078 0.000 1.048 179 K CA 1.241 57.584 56.287 0.093 0.000 0.929 179 K CB -0.246 32.296 32.500 0.069 0.000 0.713 179 K HN 0.544 nan 8.250 nan 0.000 0.439 180 N N 0.210 118.955 118.700 0.074 0.000 2.362 180 N HA 0.298 5.044 4.740 0.010 0.000 0.299 180 N C -2.715 172.795 175.510 0.000 0.000 1.170 180 N CA -1.774 51.292 53.050 0.026 0.000 0.825 180 N CB 0.957 39.441 38.487 -0.005 0.000 1.299 180 N HN -0.184 nan 8.380 nan 0.000 0.502 181 P HA -0.023 nan 4.420 nan 0.000 0.262 181 P C 0.861 178.061 177.300 -0.167 0.000 1.182 181 P CA 0.016 63.087 63.100 -0.048 0.000 0.761 181 P CB 0.564 32.250 31.700 -0.024 0.000 0.795 182 V N -0.164 119.559 119.914 -0.318 0.000 3.604 182 V HA 0.405 4.531 4.120 0.010 0.000 0.277 182 V C 0.062 175.690 176.094 -0.777 0.000 1.399 182 V CA 0.253 62.173 62.300 -0.634 0.000 1.034 182 V CB -0.787 30.410 31.823 -1.045 0.000 0.824 182 V HN 0.167 nan 8.190 nan 0.000 0.439 183 F N 1.667 121.539 119.950 -0.131 0.000 2.579 183 F HA 0.799 5.332 4.527 0.009 0.000 0.324 183 F C 0.089 175.806 175.800 -0.138 0.000 1.058 183 F CA -0.765 57.153 58.000 -0.136 0.000 0.944 183 F CB 1.944 40.849 39.000 -0.158 0.000 1.245 183 F HN 0.186 nan 8.300 nan 0.000 0.477 184 E N 0.414 120.662 120.200 0.079 0.000 2.367 184 E HA 0.371 4.727 4.350 0.010 0.000 0.273 184 E C -2.007 174.586 176.600 -0.013 0.000 0.903 184 E CA -0.951 55.453 56.400 0.007 0.000 0.764 184 E CB 1.971 31.694 29.700 0.038 0.000 1.252 184 E HN 0.586 nan 8.360 nan 0.000 0.446 185 Y N 1.241 121.572 120.300 0.053 0.000 2.442 185 Y HA 0.196 4.752 4.550 0.011 0.000 0.330 185 Y C 0.390 176.305 175.900 0.024 0.000 1.129 185 Y CA 0.180 58.298 58.100 0.030 0.000 1.365 185 Y CB 0.931 39.403 38.460 0.020 0.000 1.233 185 Y HN 0.197 nan 8.280 nan 0.000 0.529 186 K N 3.511 124.030 120.400 0.199 0.000 2.426 186 K HA 0.349 4.675 4.320 0.010 0.000 0.251 186 K C -1.060 175.595 176.600 0.091 0.000 0.941 186 K CA -1.298 55.057 56.287 0.113 0.000 0.808 186 K CB 2.408 34.954 32.500 0.076 0.000 1.265 186 K HN 0.512 nan 8.250 nan 0.000 0.432 187 K N 1.993 122.426 120.400 0.055 0.000 2.489 187 K HA -0.022 4.304 4.320 0.010 0.000 0.278 187 K C 0.427 177.045 176.600 0.029 0.000 1.000 187 K CA 0.260 56.567 56.287 0.032 0.000 1.012 187 K CB 0.103 32.615 32.500 0.019 0.000 0.903 187 K HN 0.699 nan 8.250 nan 0.000 0.485 188 N N 0.000 118.712 118.700 0.021 0.000 1.763 188 N HA 0.000 4.746 4.740 0.010 0.000 0.220 188 N CA 0.000 53.059 53.050 0.016 0.000 0.885 188 N CB 0.000 38.496 38.487 0.016 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667