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 1nbo_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.609 176.600 0.015 0.000 0.988 0 K CA 0.000 56.293 56.287 0.011 0.000 0.838 0 K CB 0.000 32.506 32.500 0.010 0.000 1.064 1 L N 2.292 123.524 121.223 0.015 0.000 2.272 1 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 1 L C -0.260 176.615 176.870 0.008 0.000 1.032 1 L CA -0.074 54.776 54.840 0.017 0.000 0.810 1 L CB 0.991 43.061 42.059 0.019 0.000 1.205 1 L HN 0.217 nan 8.230 nan 0.000 0.422 2 K N 4.940 125.340 120.400 0.001 0.000 2.363 2 K HA 0.273 4.593 4.320 -0.000 0.000 0.289 2 K C -0.853 175.714 176.600 -0.054 0.000 1.063 2 K CA -0.076 56.199 56.287 -0.019 0.000 0.967 2 K CB 0.728 33.216 32.500 -0.019 0.000 0.987 2 K HN 0.395 nan 8.250 nan 0.000 0.473 3 V N 1.846 121.729 119.914 -0.051 0.000 2.513 3 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 3 V C -0.138 175.867 176.094 -0.148 0.000 1.035 3 V CA -1.065 61.186 62.300 -0.083 0.000 0.889 3 V CB 1.769 33.604 31.823 0.019 0.000 0.988 3 V HN 0.769 nan 8.190 nan 0.000 0.440 4 A N 5.592 128.241 122.820 -0.284 0.000 2.335 4 A HA 0.797 5.117 4.320 -0.000 0.000 0.304 4 A C -0.702 176.714 177.584 -0.280 0.000 1.118 4 A CA -0.493 51.303 52.037 -0.403 0.000 0.757 4 A CB 0.620 19.031 19.000 -0.983 0.000 1.188 4 A HN 0.774 nan 8.150 nan 0.000 0.460 5 I N 2.594 123.102 120.570 -0.103 0.000 2.301 5 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 5 I C 0.110 176.284 176.117 0.096 0.000 1.046 5 I CA -0.338 60.955 61.300 -0.012 0.000 1.282 5 I CB 0.883 38.977 38.000 0.156 0.000 1.409 5 I HN 0.663 nan 8.210 nan 0.000 0.484 6 N N 5.563 124.324 118.700 0.102 0.000 2.558 6 N HA 0.494 5.234 4.740 -0.000 0.000 0.233 6 N C -0.165 175.494 175.510 0.249 0.000 1.038 6 N CA 0.065 53.275 53.050 0.267 0.000 0.934 6 N CB 0.767 39.492 38.487 0.396 0.000 1.175 6 N HN 0.833 nan 8.380 nan 0.000 0.512 7 G N 2.924 111.884 108.800 0.267 0.000 2.662 7 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.558 7 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.558 7 G C -0.535 174.538 174.900 0.290 0.000 1.081 7 G CA -0.860 44.390 45.100 0.250 0.000 1.261 7 G HN 0.454 nan 8.290 nan 0.000 0.559 8 F N 3.089 123.106 119.950 0.111 0.000 2.798 8 F HA 0.442 4.969 4.527 -0.000 0.000 0.324 8 F C 1.369 177.226 175.800 0.094 0.000 1.210 8 F CA 0.091 58.153 58.000 0.103 0.000 1.379 8 F CB -0.293 38.770 39.000 0.106 0.000 1.368 8 F HN 0.571 nan 8.300 nan 0.000 0.565 9 G N 0.682 109.533 108.800 0.086 0.000 2.494 9 G HA2 0.092 4.052 3.960 -0.000 0.000 0.270 9 G HA3 0.092 4.052 3.960 -0.000 0.000 0.270 9 G C 1.157 176.022 174.900 -0.058 0.000 1.423 9 G CA -0.425 44.690 45.100 0.025 0.000 1.055 9 G HN 0.125 nan 8.290 nan 0.000 0.536 10 R N -0.866 119.628 120.500 -0.011 0.000 2.113 10 R HA -0.083 4.257 4.340 -0.000 0.000 0.244 10 R C 2.400 178.698 176.300 -0.004 0.000 1.142 10 R CA 1.087 57.182 56.100 -0.008 0.000 0.953 10 R CB -0.915 29.408 30.300 0.039 0.000 0.860 10 R HN 0.562 nan 8.270 nan 0.000 0.438 11 I N -0.504 120.088 120.570 0.036 0.000 2.500 11 I HA -0.103 4.067 4.170 -0.000 0.000 0.252 11 I C 2.361 178.516 176.117 0.063 0.000 1.142 11 I CA 1.159 62.507 61.300 0.079 0.000 1.451 11 I CB -0.646 37.431 38.000 0.129 0.000 1.093 11 I HN 0.235 nan 8.210 nan 0.000 0.430 12 G N 1.178 109.989 108.800 0.019 0.000 2.433 12 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 12 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 12 G C 1.796 176.639 174.900 -0.094 0.000 1.186 12 G CA 0.326 45.460 45.100 0.058 0.000 0.779 12 G HN 0.279 nan 8.290 nan 0.000 0.543 13 R N 0.146 120.335 120.500 -0.519 0.000 2.092 13 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 13 R C 2.332 178.471 176.300 -0.268 0.000 1.119 13 R CA 0.889 56.567 56.100 -0.702 0.000 0.970 13 R CB -0.460 29.379 30.300 -0.768 0.000 0.864 13 R HN 0.285 nan 8.270 nan 0.000 0.440 14 N N 0.708 119.327 118.700 -0.136 0.000 2.084 14 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 14 N C 1.671 177.082 175.510 -0.165 0.000 1.030 14 N CA 1.199 54.204 53.050 -0.074 0.000 0.849 14 N CB -0.156 38.338 38.487 0.012 0.000 1.012 14 N HN 0.084 nan 8.380 nan 0.000 0.423 15 F N 1.820 121.656 119.950 -0.189 0.000 2.095 15 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 15 F C 2.247 177.967 175.800 -0.133 0.000 1.104 15 F CA 0.913 58.805 58.000 -0.180 0.000 1.232 15 F CB -0.575 38.367 39.000 -0.096 0.000 0.987 15 F HN -0.039 nan 8.300 nan 0.000 0.475 16 L N 1.474 122.643 121.223 -0.091 0.000 1.970 16 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 16 L C 1.347 178.102 176.870 -0.192 0.000 1.071 16 L CA 1.595 56.380 54.840 -0.092 0.000 0.751 16 L CB -0.843 41.335 42.059 0.198 0.000 0.889 16 L HN 0.020 nan 8.230 nan 0.000 0.432 17 R N 0.253 120.602 120.500 -0.253 0.000 3.416 17 R HA -0.101 4.239 4.340 -0.000 0.000 0.188 17 R C 0.512 176.751 176.300 -0.101 0.000 1.727 17 R CA 0.824 56.758 56.100 -0.277 0.000 1.165 17 R CB -1.107 28.978 30.300 -0.358 0.000 1.277 17 R HN 0.536 nan 8.270 nan 0.000 0.679 18 H N -0.828 118.181 119.070 -0.102 0.000 4.580 18 H HA -0.171 4.385 4.556 -0.000 0.000 0.103 18 H C 0.994 176.362 175.328 0.066 0.000 0.617 18 H CA 1.799 57.874 56.048 0.045 0.000 1.189 18 H CB -1.066 28.829 29.762 0.222 0.000 0.548 18 H HN 0.583 nan 8.280 nan 0.000 0.662 19 G N 2.029 110.934 108.800 0.174 0.000 2.777 19 G HA2 0.045 4.005 3.960 -0.000 0.000 0.211 19 G HA3 0.045 4.005 3.960 -0.000 0.000 0.211 19 G C 0.807 175.727 174.900 0.033 0.000 1.149 19 G CA -0.071 45.118 45.100 0.149 0.000 0.785 19 G HN 0.149 nan 8.290 nan 0.000 0.536 20 R N 0.707 121.190 120.500 -0.027 0.000 2.594 20 R HA 0.291 4.631 4.340 -0.000 0.000 0.272 20 R C 0.045 176.314 176.300 -0.052 0.000 1.074 20 R CA -0.298 55.776 56.100 -0.043 0.000 1.105 20 R CB 0.827 31.083 30.300 -0.074 0.000 1.008 20 R HN 0.173 nan 8.270 nan 0.000 0.472 21 K N 1.597 121.975 120.400 -0.037 0.000 2.156 21 K HA 0.080 4.400 4.320 -0.000 0.000 0.271 21 K C -0.905 175.673 176.600 -0.036 0.000 0.995 21 K CA -0.270 55.995 56.287 -0.037 0.000 0.890 21 K CB 0.623 33.109 32.500 -0.023 0.000 1.073 21 K HN 0.481 nan 8.250 nan 0.000 0.454 22 D N 1.390 121.767 120.400 -0.038 0.000 2.812 22 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 22 D C -0.913 175.367 176.300 -0.033 0.000 1.162 22 D CA 0.899 54.880 54.000 -0.031 0.000 0.740 22 D CB -0.728 40.058 40.800 -0.023 0.000 1.000 22 D HN 0.380 nan 8.370 nan 0.000 0.416 23 S N 0.257 115.933 115.700 -0.041 0.000 2.528 23 S HA 0.416 4.886 4.470 -0.000 0.000 0.277 23 S C -1.400 173.184 174.600 -0.027 0.000 1.297 23 S CA -1.320 56.856 58.200 -0.041 0.000 1.052 23 S CB 1.128 64.294 63.200 -0.056 0.000 0.917 23 S HN -0.020 nan 8.310 nan 0.000 0.492 24 P HA 0.227 nan 4.420 nan 0.000 0.245 24 P C -0.922 176.376 177.300 -0.003 0.000 1.212 24 P CA 0.169 63.262 63.100 -0.011 0.000 0.774 24 P CB 0.144 31.836 31.700 -0.013 0.000 0.999 25 L N -0.167 121.055 121.223 -0.003 0.000 2.330 25 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 25 L C -0.086 176.793 176.870 0.014 0.000 1.013 25 L CA -0.403 54.447 54.840 0.016 0.000 0.816 25 L CB 1.276 43.359 42.059 0.041 0.000 1.287 25 L HN -0.298 nan 8.230 nan 0.000 0.435 26 D N 0.454 120.870 120.400 0.027 0.000 2.386 26 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 26 D C -1.305 175.019 176.300 0.039 0.000 1.336 26 D CA -0.297 53.718 54.000 0.026 0.000 0.976 26 D CB 1.252 42.062 40.800 0.016 0.000 1.257 26 D HN 0.156 nan 8.370 nan 0.000 0.570 27 V N 4.106 124.058 119.914 0.064 0.000 2.479 27 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 27 V C 1.541 177.666 176.094 0.051 0.000 1.031 27 V CA 0.147 62.496 62.300 0.082 0.000 1.038 27 V CB 0.896 32.805 31.823 0.142 0.000 0.981 27 V HN 0.617 nan 8.190 nan 0.000 0.478 28 V N 2.998 122.926 119.914 0.024 0.000 3.562 28 V HA 0.412 4.532 4.120 -0.000 0.000 0.270 28 V C 0.227 176.335 176.094 0.023 0.000 1.418 28 V CA 0.072 62.386 62.300 0.022 0.000 1.033 28 V CB 0.729 32.562 31.823 0.017 0.000 0.820 28 V HN 0.462 nan 8.190 nan 0.000 0.441 29 V N 0.924 120.839 119.914 0.003 0.000 3.007 29 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 29 V C -0.859 175.247 176.094 0.020 0.000 1.120 29 V CA -0.589 61.731 62.300 0.033 0.000 0.980 29 V CB 2.409 34.278 31.823 0.076 0.000 1.033 29 V HN 0.259 nan 8.190 nan 0.000 0.429 30 I N 2.534 123.134 120.570 0.051 0.000 2.656 30 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 30 I C -1.109 175.072 176.117 0.106 0.000 1.144 30 I CA -0.432 60.876 61.300 0.014 0.000 1.038 30 I CB 2.458 40.305 38.000 -0.255 0.000 1.244 30 I HN 0.754 nan 8.210 nan 0.000 0.420 31 N N 4.181 122.997 118.700 0.193 0.000 2.238 31 N HA 0.569 5.309 4.740 -0.000 0.000 0.302 31 N C -1.899 173.723 175.510 0.188 0.000 1.072 31 N CA -0.309 52.864 53.050 0.205 0.000 0.792 31 N CB 2.171 40.844 38.487 0.310 0.000 1.425 31 N HN 0.622 nan 8.380 nan 0.000 0.478 32 D N 0.330 120.817 120.400 0.146 0.000 2.722 32 D HA 0.062 4.702 4.640 -0.000 0.000 0.231 32 D C 0.228 176.599 176.300 0.118 0.000 1.218 32 D CA -0.197 53.900 54.000 0.160 0.000 0.753 32 D CB 1.461 42.384 40.800 0.205 0.000 1.471 32 D HN 0.645 nan 8.370 nan 0.000 0.455 33 T N -0.497 114.124 114.554 0.113 0.000 3.118 33 T HA 0.147 4.497 4.350 -0.000 0.000 0.269 33 T C 0.963 175.709 174.700 0.077 0.000 1.166 33 T CA 0.856 63.006 62.100 0.084 0.000 1.073 33 T CB -0.134 68.780 68.868 0.076 0.000 0.884 33 T HN 0.321 nan 8.240 nan 0.000 0.550 37 V N 0.763 120.707 119.914 0.050 0.000 2.358 37 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 37 V C 2.845 178.987 176.094 0.080 0.000 1.047 37 V CA 2.014 64.344 62.300 0.049 0.000 1.035 37 V CB -0.354 31.490 31.823 0.035 0.000 0.658 37 V HN 0.611 nan 8.190 nan 0.000 0.452 38 K N -0.008 120.437 120.400 0.075 0.000 2.113 38 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 38 K C 2.113 178.799 176.600 0.143 0.000 1.047 38 K CA 1.581 57.921 56.287 0.088 0.000 0.928 38 K CB -0.427 32.100 32.500 0.044 0.000 0.716 38 K HN 0.567 nan 8.250 nan 0.000 0.446 39 Q N -0.208 119.676 119.800 0.140 0.000 2.079 39 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 39 Q C 2.176 178.334 176.000 0.263 0.000 0.974 39 Q CA 1.227 57.148 55.803 0.196 0.000 0.840 39 Q CB -0.143 28.690 28.738 0.158 0.000 0.898 39 Q HN 0.330 nan 8.270 nan 0.000 0.430 40 A N 1.265 124.222 122.820 0.229 0.000 1.865 40 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 40 A C 2.299 180.085 177.584 0.337 0.000 1.191 40 A CA 2.144 54.355 52.037 0.290 0.000 0.623 40 A CB -0.807 18.213 19.000 0.034 0.000 0.826 40 A HN 0.477 nan 8.150 nan 0.000 0.444 41 S N -1.243 114.595 115.700 0.230 0.000 2.371 41 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 41 S C 1.943 176.689 174.600 0.243 0.000 1.029 41 S CA 1.539 59.869 58.200 0.217 0.000 0.978 41 S CB -0.793 62.501 63.200 0.157 0.000 0.833 41 S HN 0.710 nan 8.310 nan 0.000 0.466 42 H N 1.951 121.135 119.070 0.190 0.000 2.270 42 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 42 H C 1.905 177.396 175.328 0.271 0.000 1.077 42 H CA 2.146 58.348 56.048 0.257 0.000 1.294 42 H CB -0.587 29.315 29.762 0.233 0.000 1.371 42 H HN 0.339 nan 8.280 nan 0.000 0.491 43 L N -0.296 121.082 121.223 0.258 0.000 2.191 43 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 43 L C 2.287 179.202 176.870 0.076 0.000 1.103 43 L CA 0.667 55.596 54.840 0.149 0.000 0.769 43 L CB -0.306 41.860 42.059 0.178 0.000 0.908 43 L HN 0.324 nan 8.230 nan 0.000 0.438 44 L N -0.487 120.824 121.223 0.146 0.000 2.131 44 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 44 L C 2.404 179.301 176.870 0.044 0.000 1.087 44 L CA 1.729 56.627 54.840 0.097 0.000 0.767 44 L CB -0.576 41.682 42.059 0.331 0.000 0.917 44 L HN -0.004 nan 8.230 nan 0.000 0.441 45 K N -0.749 119.645 120.400 -0.010 0.000 2.076 45 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 45 K C -0.335 176.024 176.600 -0.401 0.000 1.051 45 K CA 0.804 56.962 56.287 -0.214 0.000 0.949 45 K CB -0.056 32.139 32.500 -0.509 0.000 0.726 45 K HN 0.298 nan 8.250 nan 0.000 0.443 46 Y N 0.789 121.046 120.300 -0.072 0.000 2.335 46 Y HA 0.304 4.854 4.550 -0.000 0.000 0.338 46 Y C -0.303 175.548 175.900 -0.082 0.000 0.977 46 Y CA -1.324 56.711 58.100 -0.108 0.000 1.114 46 Y CB 1.427 39.740 38.460 -0.245 0.000 1.182 46 Y HN -0.100 nan 8.280 nan 0.000 0.463 47 D N 0.878 121.331 120.400 0.088 0.000 2.757 47 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 47 D C 0.046 176.369 176.300 0.039 0.000 1.168 47 D CA -0.215 53.807 54.000 0.038 0.000 0.870 47 D CB 2.222 43.018 40.800 -0.007 0.000 1.411 47 D HN 0.496 nan 8.370 nan 0.000 0.525 48 S N 2.301 118.023 115.700 0.037 0.000 2.507 48 S HA 0.010 4.480 4.470 -0.000 0.000 0.235 48 S C 1.670 176.279 174.600 0.016 0.000 0.988 48 S CA 0.570 58.789 58.200 0.032 0.000 0.944 48 S CB 0.286 63.511 63.200 0.042 0.000 0.762 48 S HN 0.546 nan 8.310 nan 0.000 0.526 49 I N -0.902 119.673 120.570 0.007 0.000 3.673 49 I HA 0.120 4.290 4.170 -0.000 0.000 0.281 49 I C 1.166 177.258 176.117 -0.041 0.000 1.182 49 I CA 0.317 61.610 61.300 -0.012 0.000 1.391 49 I CB 0.150 38.151 38.000 0.000 0.000 1.383 49 I HN 0.129 nan 8.210 nan 0.000 0.456 50 L N 0.725 121.925 121.223 -0.039 0.000 2.313 50 L HA 0.297 4.637 4.340 -0.000 0.000 0.214 50 L C 1.040 177.861 176.870 -0.081 0.000 1.119 50 L CA 0.960 55.746 54.840 -0.090 0.000 0.809 50 L CB -1.093 40.926 42.059 -0.066 0.000 0.933 50 L HN 0.372 nan 8.230 nan 0.000 0.449 51 G N -1.397 107.384 108.800 -0.031 0.000 2.712 51 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.683 51 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.683 51 G C -0.147 174.768 174.900 0.025 0.000 1.320 51 G CA -0.532 44.566 45.100 -0.004 0.000 0.847 51 G HN -0.025 nan 8.290 nan 0.000 0.553 52 T N 1.629 116.217 114.554 0.057 0.000 2.871 52 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 52 T C 0.515 175.260 174.700 0.075 0.000 0.998 52 T CA 0.337 62.470 62.100 0.054 0.000 1.162 52 T CB 0.290 69.203 68.868 0.075 0.000 0.947 52 T HN 0.811 nan 8.240 nan 0.000 0.536 53 F N 3.574 123.430 119.950 -0.156 0.000 2.578 53 F HA 0.117 4.644 4.527 -0.000 0.000 0.376 53 F C 0.706 176.421 175.800 -0.142 0.000 1.085 53 F CA -1.676 56.236 58.000 -0.146 0.000 1.260 53 F CB 0.198 39.096 39.000 -0.169 0.000 1.095 53 F HN 0.497 nan 8.300 nan 0.000 0.573 54 D N 4.733 125.139 120.400 0.011 0.000 2.631 54 D HA 0.512 5.152 4.640 -0.000 0.000 0.227 54 D C -1.133 174.881 176.300 -0.477 0.000 1.146 54 D CA 0.146 54.036 54.000 -0.185 0.000 1.009 54 D CB -0.473 40.302 40.800 -0.042 0.000 1.057 54 D HN 0.720 nan 8.370 nan 0.000 0.509 55 A N 2.398 124.828 122.820 -0.650 0.000 2.585 55 A HA 0.280 4.600 4.320 -0.000 0.000 0.299 55 A C -1.094 176.215 177.584 -0.459 0.000 1.047 55 A CA -0.954 50.698 52.037 -0.642 0.000 0.723 55 A CB 0.974 19.284 19.000 -1.150 0.000 1.275 55 A HN 0.228 nan 8.150 nan 0.000 0.408 56 D N 1.681 121.929 120.400 -0.254 0.000 2.358 56 D HA 0.356 4.996 4.640 -0.000 0.000 0.258 56 D C -0.658 175.566 176.300 -0.127 0.000 1.223 56 D CA 0.643 54.551 54.000 -0.153 0.000 0.886 56 D CB 0.911 41.660 40.800 -0.084 0.000 1.120 56 D HN 0.258 nan 8.370 nan 0.000 0.482 57 V N 5.632 125.489 119.914 -0.095 0.000 2.350 57 V HA 0.296 4.415 4.120 -0.000 0.000 0.285 57 V C 0.470 176.573 176.094 0.016 0.000 1.014 57 V CA -0.667 61.621 62.300 -0.021 0.000 0.831 57 V CB 1.471 33.304 31.823 0.017 0.000 1.000 57 V HN 0.419 nan 8.190 nan 0.000 0.433 58 K N 2.220 122.638 120.400 0.029 0.000 2.380 58 K HA 0.778 5.098 4.320 -0.000 0.000 0.243 58 K C -0.134 176.498 176.600 0.052 0.000 1.071 58 K CA -0.797 55.515 56.287 0.041 0.000 0.942 58 K CB 1.673 34.190 32.500 0.029 0.000 1.324 58 K HN 0.553 nan 8.250 nan 0.000 0.517 59 T N -0.737 113.847 114.554 0.049 0.000 2.735 59 T HA 0.330 4.680 4.350 -0.000 0.000 0.262 59 T C 0.667 175.388 174.700 0.035 0.000 0.955 59 T CA -0.194 61.934 62.100 0.047 0.000 1.022 59 T CB 0.811 69.709 68.868 0.051 0.000 1.455 59 T HN 0.741 nan 8.240 nan 0.000 0.583 60 G N 0.806 109.620 108.800 0.022 0.000 1.967 60 G HA2 -0.072 3.888 3.960 -0.000 0.000 1.010 60 G HA3 -0.072 3.888 3.960 -0.000 0.000 1.010 60 G C -0.680 174.233 174.900 0.021 0.000 1.140 60 G CA 0.227 45.339 45.100 0.020 0.000 1.465 60 G HN 0.651 nan 8.290 nan 0.000 0.792 61 D N -0.535 119.876 120.400 0.019 0.000 2.217 61 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 61 D C 0.241 176.552 176.300 0.018 0.000 1.054 61 D CA 0.028 54.039 54.000 0.019 0.000 0.838 61 D CB 1.312 42.121 40.800 0.016 0.000 1.162 61 D HN 0.351 nan 8.370 nan 0.000 0.472 62 S N -0.131 115.580 115.700 0.019 0.000 3.886 62 S HA 0.096 4.566 4.470 -0.000 0.000 0.398 62 S C -0.421 174.189 174.600 0.016 0.000 0.931 62 S CA 0.535 58.745 58.200 0.017 0.000 1.217 62 S CB -1.171 62.039 63.200 0.016 0.000 0.874 62 S HN 0.918 nan 8.310 nan 0.000 0.521 63 A N 0.349 123.177 122.820 0.014 0.000 2.586 63 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 63 A C -1.025 176.566 177.584 0.013 0.000 1.040 63 A CA -0.648 51.396 52.037 0.013 0.000 0.701 63 A CB 1.117 20.128 19.000 0.019 0.000 1.277 63 A HN 0.436 nan 8.150 nan 0.000 0.413 64 I N 0.952 121.527 120.570 0.008 0.000 2.934 64 I HA 0.688 4.858 4.170 -0.000 0.000 0.306 64 I C -0.029 176.107 176.117 0.031 0.000 1.110 64 I CA -0.691 60.621 61.300 0.019 0.000 1.019 64 I CB 2.696 40.698 38.000 0.003 0.000 1.227 64 I HN 0.889 nan 8.210 nan 0.000 0.434 65 S N 3.357 119.082 115.700 0.042 0.000 2.733 65 S HA 0.635 5.105 4.470 -0.000 0.000 0.294 65 S C -0.640 173.992 174.600 0.052 0.000 1.149 65 S CA -0.694 57.532 58.200 0.045 0.000 1.034 65 S CB 1.265 64.484 63.200 0.032 0.000 1.015 65 S HN 0.251 nan 8.310 nan 0.000 0.486 66 V N 2.384 122.343 119.914 0.075 0.000 3.894 66 V HA 0.169 4.289 4.120 -0.000 0.000 0.268 66 V C 1.761 177.867 176.094 0.021 0.000 0.956 66 V CA -0.181 62.161 62.300 0.071 0.000 0.843 66 V CB -0.016 31.907 31.823 0.167 0.000 1.198 66 V HN 0.953 nan 8.190 nan 0.000 0.393 67 D N 0.931 121.326 120.400 -0.009 0.000 2.855 67 D HA -0.248 4.392 4.640 -0.000 0.000 0.242 67 D C 1.557 177.862 176.300 0.008 0.000 1.105 67 D CA 2.538 56.532 54.000 -0.011 0.000 0.977 67 D CB -0.544 40.291 40.800 0.057 0.000 1.241 67 D HN 0.736 nan 8.370 nan 0.000 0.500 68 G N -0.534 108.284 108.800 0.029 0.000 2.853 68 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.202 68 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.202 68 G C 0.423 175.342 174.900 0.030 0.000 1.118 68 G CA 0.118 45.230 45.100 0.021 0.000 0.831 68 G HN 0.234 nan 8.290 nan 0.000 0.613 69 K N 0.887 121.313 120.400 0.043 0.000 2.611 69 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 69 K C -0.501 176.128 176.600 0.048 0.000 0.964 69 K CA 0.338 56.654 56.287 0.047 0.000 1.029 69 K CB 0.384 32.925 32.500 0.067 0.000 0.862 69 K HN 0.007 nan 8.250 nan 0.000 0.501 70 V N 5.705 125.644 119.914 0.041 0.000 2.680 70 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 70 V C -0.164 175.952 176.094 0.038 0.000 1.052 70 V CA -0.777 61.545 62.300 0.037 0.000 0.908 70 V CB 1.467 33.308 31.823 0.029 0.000 1.001 70 V HN 0.655 nan 8.190 nan 0.000 0.431 71 I N 3.168 123.758 120.570 0.033 0.000 2.571 71 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 71 I C -0.040 176.087 176.117 0.016 0.000 1.115 71 I CA -0.762 60.554 61.300 0.027 0.000 1.045 71 I CB 2.181 40.196 38.000 0.025 0.000 1.238 71 I HN 0.519 nan 8.210 nan 0.000 0.424 72 K N 3.646 124.062 120.400 0.028 0.000 2.187 72 K HA 0.540 4.860 4.320 -0.000 0.000 0.247 72 K C -0.857 175.756 176.600 0.022 0.000 1.019 72 K CA -0.394 55.913 56.287 0.034 0.000 0.893 72 K CB 1.081 33.616 32.500 0.059 0.000 1.025 72 K HN 0.277 nan 8.250 nan 0.000 0.500 73 V N 1.992 121.921 119.914 0.025 0.000 2.577 73 V HA 0.157 4.277 4.120 -0.000 0.000 0.294 73 V C -0.392 175.723 176.094 0.034 0.000 1.052 73 V CA -0.874 61.433 62.300 0.011 0.000 0.891 73 V CB 1.408 33.215 31.823 -0.027 0.000 1.017 73 V HN 0.637 nan 8.190 nan 0.000 0.436 74 V N 1.935 121.885 119.914 0.061 0.000 3.234 74 V HA 0.959 5.079 4.120 -0.000 0.000 0.317 74 V C -0.038 176.074 176.094 0.030 0.000 1.147 74 V CA -0.634 61.688 62.300 0.036 0.000 1.037 74 V CB 2.367 34.200 31.823 0.017 0.000 1.148 74 V HN 0.743 nan 8.190 nan 0.000 0.455 75 S N 1.215 116.915 115.700 0.000 0.000 2.609 75 S HA 0.494 4.964 4.470 -0.000 0.000 0.250 75 S C -1.413 173.176 174.600 -0.019 0.000 1.112 75 S CA -0.420 57.786 58.200 0.010 0.000 1.102 75 S CB 0.407 63.620 63.200 0.022 0.000 1.124 75 S HN 0.924 nan 8.310 nan 0.000 0.460 76 D N 1.588 121.971 120.400 -0.029 0.000 2.478 76 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 76 D C 0.474 176.763 176.300 -0.018 0.000 1.364 76 D CA -0.396 53.572 54.000 -0.054 0.000 0.987 76 D CB 1.120 41.839 40.800 -0.134 0.000 1.328 76 D HN 0.323 nan 8.370 nan 0.000 0.584 77 R N 1.205 121.719 120.500 0.023 0.000 2.397 77 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 77 R C 0.589 176.950 176.300 0.102 0.000 1.102 77 R CA 0.519 56.667 56.100 0.080 0.000 1.040 77 R CB 0.038 30.378 30.300 0.067 0.000 0.844 77 R HN 0.119 nan 8.270 nan 0.000 0.478 78 N N -0.192 118.510 118.700 0.003 0.000 2.540 78 N HA 0.146 4.886 4.740 -0.000 0.000 0.275 78 N C -2.348 173.031 175.510 -0.219 0.000 1.053 78 N CA -2.012 51.008 53.050 -0.051 0.000 0.876 78 N CB 2.059 40.519 38.487 -0.045 0.000 1.284 78 N HN -0.272 nan 8.380 nan 0.000 0.518 79 P HA -0.151 nan 4.420 nan 0.000 0.217 79 P C 1.470 178.456 177.300 -0.522 0.000 1.148 79 P CA 0.661 63.383 63.100 -0.631 0.000 0.828 79 P CB 0.543 31.572 31.700 -1.118 0.000 0.783 80 V N 0.216 119.913 119.914 -0.361 0.000 2.688 80 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 80 V C 0.558 176.506 176.094 -0.244 0.000 1.084 80 V CA 1.873 64.020 62.300 -0.254 0.000 1.103 80 V CB -1.347 30.379 31.823 -0.161 0.000 0.688 80 V HN 0.232 nan 8.190 nan 0.000 0.480 81 N N 0.376 118.914 118.700 -0.271 0.000 2.671 81 N HA 0.371 5.111 4.740 -0.000 0.000 0.303 81 N C -0.769 174.526 175.510 -0.360 0.000 1.351 81 N CA -0.206 52.697 53.050 -0.245 0.000 0.991 81 N CB 0.380 38.763 38.487 -0.173 0.000 1.307 81 N HN 0.346 nan 8.380 nan 0.000 0.512 82 L N 0.342 121.235 121.223 -0.550 0.000 2.317 82 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 82 L C -1.753 174.716 176.870 -0.669 0.000 1.024 82 L CA -2.239 52.051 54.840 -0.916 0.000 0.810 82 L CB 2.055 42.988 42.059 -1.877 0.000 1.240 82 L HN -0.103 nan 8.230 nan 0.000 0.427 83 P HA -0.095 nan 4.420 nan 0.000 0.274 83 P C 0.586 178.046 177.300 0.267 0.000 1.370 83 P CA 0.780 63.847 63.100 -0.055 0.000 0.760 83 P CB -0.064 31.641 31.700 0.008 0.000 1.308 84 W N 0.189 121.494 121.300 0.007 0.000 2.309 84 W HA -0.153 4.507 4.660 -0.000 0.000 0.326 84 W C 2.635 179.164 176.519 0.018 0.000 1.222 84 W CA 0.553 57.911 57.345 0.020 0.000 1.237 84 W CB -1.454 28.025 29.460 0.031 0.000 1.180 84 W HN 0.046 nan 8.180 nan 0.000 0.456 85 G N 0.486 109.457 108.800 0.285 0.000 2.545 85 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.222 85 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.222 85 G C 1.024 175.993 174.900 0.116 0.000 1.126 85 G CA 1.744 46.937 45.100 0.156 0.000 0.754 85 G HN 0.239 nan 8.290 nan 0.000 0.583 86 D N 0.091 120.559 120.400 0.112 0.000 2.183 86 D HA 0.012 4.652 4.640 -0.000 0.000 0.203 86 D C 2.469 178.824 176.300 0.091 0.000 0.969 86 D CA 0.642 54.691 54.000 0.082 0.000 0.842 86 D CB -0.078 40.758 40.800 0.060 0.000 0.957 86 D HN 0.375 nan 8.370 nan 0.000 0.484 87 M N -0.491 119.188 119.600 0.131 0.000 2.561 87 M HA 0.146 4.626 4.480 -0.000 0.000 0.238 87 M C 0.798 177.146 176.300 0.080 0.000 1.131 87 M CA 0.260 55.626 55.300 0.111 0.000 1.046 87 M CB 0.774 33.464 32.600 0.150 0.000 1.532 87 M HN -0.031 nan 8.290 nan 0.000 0.497 88 G N 2.292 111.142 108.800 0.084 0.000 2.256 88 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.272 88 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.272 88 G C -0.200 174.721 174.900 0.035 0.000 1.076 88 G CA -0.489 44.646 45.100 0.058 0.000 0.882 88 G HN 0.353 nan 8.290 nan 0.000 0.497 89 I N 1.128 121.715 120.570 0.029 0.000 2.505 89 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 89 I C 1.056 177.142 176.117 -0.051 0.000 1.104 89 I CA -0.194 61.063 61.300 -0.071 0.000 1.387 89 I CB 0.593 38.453 38.000 -0.233 0.000 1.404 89 I HN 0.194 nan 8.210 nan 0.000 0.528 90 D N 4.977 125.351 120.400 -0.043 0.000 2.162 90 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 90 D C 0.477 176.761 176.300 -0.027 0.000 0.964 90 D CA 1.082 55.082 54.000 0.000 0.000 0.847 90 D CB 0.586 41.404 40.800 0.030 0.000 0.988 90 D HN 0.255 nan 8.370 nan 0.000 0.480 91 L N 0.908 122.079 121.223 -0.086 0.000 2.410 91 L HA 0.361 4.701 4.340 -0.000 0.000 0.270 91 L C -1.289 175.445 176.870 -0.226 0.000 0.983 91 L CA -0.762 54.008 54.840 -0.117 0.000 0.822 91 L CB 2.371 44.384 42.059 -0.077 0.000 1.285 91 L HN -0.341 nan 8.230 nan 0.000 0.409 92 V N 5.855 125.610 119.914 -0.265 0.000 2.435 92 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 92 V C -0.137 175.762 176.094 -0.326 0.000 1.030 92 V CA -0.588 61.489 62.300 -0.373 0.000 0.881 92 V CB 1.789 33.339 31.823 -0.454 0.000 0.983 92 V HN 0.498 nan 8.190 nan 0.000 0.445 93 I N 3.888 124.259 120.570 -0.330 0.000 2.282 93 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 93 I C 0.455 176.438 176.117 -0.224 0.000 1.090 93 I CA -0.494 60.606 61.300 -0.335 0.000 1.231 93 I CB 0.776 38.451 38.000 -0.542 0.000 1.434 93 I HN 0.664 nan 8.210 nan 0.000 0.487 94 E N 4.997 125.083 120.200 -0.191 0.000 1.858 94 E HA 0.301 4.651 4.350 -0.000 0.000 0.267 94 E C 0.862 177.477 176.600 0.025 0.000 1.215 94 E CA -0.086 56.269 56.400 -0.075 0.000 0.952 94 E CB 0.157 29.819 29.700 -0.064 0.000 1.058 94 E HN 0.669 nan 8.360 nan 0.000 0.407 95 G N 2.767 111.604 108.800 0.062 0.000 4.144 95 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.297 95 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.297 95 G C 0.829 175.795 174.900 0.110 0.000 1.090 95 G CA 0.190 45.336 45.100 0.077 0.000 0.870 95 G HN 0.519 nan 8.290 nan 0.000 0.532 96 T N -3.835 110.809 114.554 0.150 0.000 3.057 96 T HA 0.328 4.678 4.350 -0.000 0.000 0.254 96 T C 1.940 176.661 174.700 0.034 0.000 1.094 96 T CA 1.065 63.239 62.100 0.124 0.000 1.088 96 T CB 0.191 69.178 68.868 0.197 0.000 0.934 96 T HN 1.231 nan 8.240 nan 0.000 0.497 97 G N 0.851 109.668 108.800 0.028 0.000 2.143 97 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 97 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 97 G C 0.721 175.562 174.900 -0.099 0.000 0.991 97 G CA 0.634 45.721 45.100 -0.020 0.000 0.689 97 G HN 1.537 nan 8.290 nan 0.000 0.522 98 V N -4.748 115.036 119.914 -0.216 0.000 3.485 98 V HA 0.638 4.758 4.120 -0.000 0.000 0.280 98 V C 0.749 176.530 176.094 -0.520 0.000 1.495 98 V CA 0.302 62.347 62.300 -0.424 0.000 1.018 98 V CB -0.168 31.273 31.823 -0.638 0.000 0.818 98 V HN 0.320 nan 8.190 nan 0.000 0.436 99 F N 2.193 122.185 119.950 0.070 0.000 2.701 99 F HA 0.562 5.089 4.527 -0.000 0.000 0.315 99 F C 1.389 177.229 175.800 0.068 0.000 1.277 99 F CA -0.278 57.774 58.000 0.087 0.000 1.180 99 F CB 0.968 40.066 39.000 0.163 0.000 1.273 99 F HN 0.073 nan 8.300 nan 0.000 0.532 100 V N -2.924 117.072 119.914 0.136 0.000 2.725 100 V HA 0.004 4.124 4.120 -0.000 0.000 0.247 100 V C 0.718 176.863 176.094 0.085 0.000 1.058 100 V CA 0.443 62.798 62.300 0.091 0.000 1.080 100 V CB -0.695 31.152 31.823 0.039 0.000 0.713 100 V HN 0.323 nan 8.190 nan 0.000 0.465 101 D N 0.202 120.655 120.400 0.089 0.000 2.371 101 D HA 0.077 4.717 4.640 -0.000 0.000 0.242 101 D C 1.347 177.700 176.300 0.089 0.000 1.218 101 D CA -0.358 53.685 54.000 0.072 0.000 0.945 101 D CB 0.577 41.414 40.800 0.061 0.000 1.137 101 D HN 0.146 nan 8.370 nan 0.000 0.464 102 R N -0.073 120.466 120.500 0.064 0.000 2.120 102 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 102 R C 0.846 177.189 176.300 0.073 0.000 1.123 102 R CA 1.249 57.386 56.100 0.062 0.000 0.975 102 R CB -0.087 30.238 30.300 0.041 0.000 0.866 102 R HN 0.505 nan 8.270 nan 0.000 0.446 103 D N -0.480 119.965 120.400 0.075 0.000 2.081 103 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 103 D C 1.758 178.118 176.300 0.101 0.000 0.986 103 D CA 1.753 55.797 54.000 0.074 0.000 0.837 103 D CB -0.705 40.137 40.800 0.069 0.000 0.985 103 D HN 0.439 nan 8.370 nan 0.000 0.448 104 G N 0.885 109.788 108.800 0.171 0.000 2.469 104 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 104 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 104 G C 1.674 176.686 174.900 0.186 0.000 1.136 104 G CA 1.609 46.882 45.100 0.288 0.000 0.759 104 G HN 0.400 nan 8.290 nan 0.000 0.562 105 A N 0.845 123.790 122.820 0.208 0.000 1.873 105 A HA 0.194 4.514 4.320 -0.000 0.000 0.215 105 A C 2.755 180.444 177.584 0.176 0.000 1.186 105 A CA 1.992 54.152 52.037 0.205 0.000 0.616 105 A CB -1.106 17.977 19.000 0.138 0.000 0.823 105 A HN 0.577 nan 8.150 nan 0.000 0.442 106 G N -0.123 108.740 108.800 0.105 0.000 2.462 106 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 106 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 106 G C 1.532 176.464 174.900 0.053 0.000 1.121 106 G CA 1.083 46.229 45.100 0.078 0.000 0.758 106 G HN 0.607 nan 8.290 nan 0.000 0.559 107 K N -0.443 119.947 120.400 -0.016 0.000 2.286 107 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 107 K C 2.057 178.565 176.600 -0.153 0.000 1.045 107 K CA 1.325 57.530 56.287 -0.136 0.000 0.935 107 K CB -0.214 32.111 32.500 -0.291 0.000 0.737 107 K HN 0.473 nan 8.250 nan 0.000 0.460 108 H N 0.150 119.213 119.070 -0.011 0.000 2.436 108 H HA 0.036 4.592 4.556 -0.000 0.000 0.294 108 H C 1.896 177.332 175.328 0.180 0.000 1.048 108 H CA 0.956 57.102 56.048 0.164 0.000 1.353 108 H CB 0.079 29.955 29.762 0.189 0.000 1.414 108 H HN 0.024 nan 8.280 nan 0.000 0.536 109 L N 0.047 121.391 121.223 0.202 0.000 2.072 109 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 109 L C 1.868 178.791 176.870 0.088 0.000 1.079 109 L CA 1.155 56.074 54.840 0.132 0.000 0.752 109 L CB -0.395 41.716 42.059 0.087 0.000 0.906 109 L HN 0.301 nan 8.230 nan 0.000 0.436 110 Q N 0.006 119.834 119.800 0.046 0.000 2.508 110 Q HA -0.076 4.264 4.340 -0.000 0.000 0.214 110 Q C 1.804 177.800 176.000 -0.007 0.000 0.979 110 Q CA 0.973 56.781 55.803 0.009 0.000 0.911 110 Q CB -0.062 28.663 28.738 -0.022 0.000 0.969 110 Q HN 0.530 nan 8.270 nan 0.000 0.504 111 A N -0.556 122.275 122.820 0.017 0.000 2.348 111 A HA 0.452 4.772 4.320 -0.000 0.000 0.224 111 A C 1.369 179.010 177.584 0.094 0.000 1.227 111 A CA 0.540 52.565 52.037 -0.019 0.000 0.885 111 A CB 0.393 19.296 19.000 -0.163 0.000 0.933 111 A HN 0.370 nan 8.150 nan 0.000 0.506 112 G N -1.714 107.167 108.800 0.134 0.000 2.184 112 G HA2 0.154 4.114 3.960 -0.000 0.000 0.206 112 G HA3 0.154 4.114 3.960 -0.000 0.000 0.206 112 G C 0.420 175.433 174.900 0.188 0.000 0.995 112 G CA 0.013 45.201 45.100 0.147 0.000 0.651 112 G HN 1.516 nan 8.290 nan 0.000 0.511 113 A N 0.400 123.372 122.820 0.254 0.000 2.450 113 A HA 0.634 4.954 4.320 -0.000 0.000 0.255 113 A C 1.287 178.927 177.584 0.093 0.000 1.096 113 A CA 1.051 53.187 52.037 0.166 0.000 0.778 113 A CB 0.302 19.425 19.000 0.204 0.000 1.031 113 A HN 0.389 nan 8.150 nan 0.000 0.494 114 K N 0.722 121.153 120.400 0.052 0.000 2.217 114 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 114 K C 0.637 177.260 176.600 0.038 0.000 1.051 114 K CA 1.189 57.508 56.287 0.053 0.000 0.952 114 K CB 0.093 32.633 32.500 0.068 0.000 0.736 114 K HN 0.677 nan 8.250 nan 0.000 0.453 115 K N 0.066 120.476 120.400 0.017 0.000 2.587 115 K HA 0.287 4.607 4.320 -0.000 0.000 0.276 115 K C -1.972 174.609 176.600 -0.032 0.000 0.956 115 K CA -0.559 55.734 56.287 0.010 0.000 0.857 115 K CB 2.327 34.849 32.500 0.038 0.000 1.431 115 K HN -0.254 nan 8.250 nan 0.000 0.420 116 V N 3.553 123.451 119.914 -0.027 0.000 2.577 116 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 116 V C -0.854 175.204 176.094 -0.060 0.000 1.042 116 V CA -0.898 61.352 62.300 -0.083 0.000 0.872 116 V CB 1.642 33.416 31.823 -0.082 0.000 0.998 116 V HN 0.684 nan 8.190 nan 0.000 0.423 117 L N 6.036 127.195 121.223 -0.105 0.000 2.298 117 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 117 L C -0.717 176.103 176.870 -0.082 0.000 1.013 117 L CA -0.413 54.378 54.840 -0.081 0.000 0.824 117 L CB 1.004 42.989 42.059 -0.123 0.000 1.221 117 L HN 0.580 nan 8.230 nan 0.000 0.418 118 I N 4.114 124.670 120.570 -0.024 0.000 2.352 118 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 118 I C 1.071 177.215 176.117 0.046 0.000 1.036 118 I CA -0.254 61.051 61.300 0.008 0.000 1.336 118 I CB 1.578 39.601 38.000 0.038 0.000 1.407 118 I HN 0.626 nan 8.210 nan 0.000 0.497 119 T N 3.390 117.982 114.554 0.064 0.000 3.792 119 T HA 0.582 4.932 4.350 -0.000 0.000 0.233 119 T C 0.066 174.896 174.700 0.215 0.000 0.860 119 T CA -0.253 61.963 62.100 0.194 0.000 0.915 119 T CB -0.474 68.504 68.868 0.183 0.000 1.216 119 T HN 0.761 nan 8.240 nan 0.000 0.664 120 A N 0.995 123.906 122.820 0.151 0.000 2.490 120 A HA 0.707 5.027 4.320 -0.000 0.000 0.292 120 A C -3.039 174.573 177.584 0.046 0.000 1.047 120 A CA -1.465 50.609 52.037 0.061 0.000 0.632 120 A CB 0.128 19.138 19.000 0.016 0.000 1.323 120 A HN 0.265 nan 8.150 nan 0.000 0.448 121 P HA 0.335 nan 4.420 nan 0.000 0.327 121 P C -0.790 176.512 177.300 0.004 0.000 1.342 121 P CA 0.075 63.176 63.100 0.001 0.000 0.761 121 P CB 0.302 31.993 31.700 -0.015 0.000 1.675 122 K N -0.530 119.875 120.400 0.009 0.000 2.482 122 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 122 K C -0.074 176.530 176.600 0.006 0.000 0.936 122 K CA -0.382 55.907 56.287 0.004 0.000 0.791 122 K CB 1.813 34.318 32.500 0.007 0.000 1.213 122 K HN 0.802 nan 8.250 nan 0.000 0.428 123 G N 2.473 111.272 108.800 -0.001 0.000 2.464 123 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 123 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 123 G C -1.210 173.685 174.900 -0.008 0.000 1.186 123 G CA -0.203 44.897 45.100 -0.001 0.000 1.010 123 G HN 0.656 nan 8.290 nan 0.000 0.585 124 D N 0.763 121.160 120.400 -0.005 0.000 2.557 124 D HA 0.569 5.209 4.640 -0.000 0.000 0.236 124 D C -0.365 175.927 176.300 -0.014 0.000 1.154 124 D CA -0.291 53.702 54.000 -0.012 0.000 0.985 124 D CB -0.191 40.605 40.800 -0.007 0.000 1.010 124 D HN 0.479 nan 8.370 nan 0.000 0.516 125 I N 2.998 123.552 120.570 -0.026 0.000 2.498 125 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 125 I C -2.153 173.914 176.117 -0.084 0.000 1.032 125 I CA -2.430 58.852 61.300 -0.030 0.000 1.073 125 I CB 1.968 39.961 38.000 -0.012 0.000 1.251 125 I HN 0.122 nan 8.210 nan 0.000 0.426 126 P HA 0.145 nan 4.420 nan 0.000 0.265 126 P C -0.767 176.238 177.300 -0.491 0.000 1.222 126 P CA 0.064 62.998 63.100 -0.276 0.000 0.767 126 P CB 0.231 31.859 31.700 -0.119 0.000 0.801 127 T N 3.881 118.101 114.554 -0.556 0.000 2.829 127 T HA 0.488 4.838 4.350 -0.000 0.000 0.282 127 T C -0.626 173.688 174.700 -0.644 0.000 0.990 127 T CA -0.044 61.793 62.100 -0.440 0.000 1.028 127 T CB 0.328 69.076 68.868 -0.200 0.000 0.951 127 T HN 0.125 nan 8.240 nan 0.000 0.460 128 Y N 0.490 120.797 120.300 0.012 0.000 2.492 128 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 128 Y C -0.482 175.410 175.900 -0.013 0.000 0.997 128 Y CA -1.231 56.869 58.100 -0.001 0.000 1.025 128 Y CB 1.735 40.189 38.460 -0.010 0.000 1.263 128 Y HN 0.291 nan 8.280 nan 0.000 0.454 129 V N 3.833 123.837 119.914 0.150 0.000 2.380 129 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 129 V C -0.379 175.745 176.094 0.050 0.000 1.015 129 V CA -1.059 61.284 62.300 0.071 0.000 0.834 129 V CB 1.419 33.265 31.823 0.037 0.000 1.009 129 V HN 0.628 nan 8.190 nan 0.000 0.428 130 V N 4.907 124.831 119.914 0.016 0.000 2.720 130 V HA 0.296 4.416 4.120 -0.000 0.000 0.307 130 V C 1.586 177.682 176.094 0.002 0.000 1.071 130 V CA 1.913 64.208 62.300 -0.010 0.000 1.199 130 V CB 0.350 32.149 31.823 -0.040 0.000 0.900 130 V HN 1.306 nan 8.190 nan 0.000 0.494 131 G N 3.171 111.972 108.800 0.002 0.000 2.176 131 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 131 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 131 G C 0.361 175.271 174.900 0.017 0.000 0.979 131 G CA 0.330 45.436 45.100 0.010 0.000 0.641 131 G HN 0.774 nan 8.290 nan 0.000 0.530 132 V N -0.113 119.814 119.914 0.021 0.000 3.137 132 V HA 0.246 4.366 4.120 -0.000 0.000 0.236 132 V C 1.318 177.436 176.094 0.040 0.000 1.260 132 V CA 1.695 64.009 62.300 0.024 0.000 1.244 132 V CB 0.319 32.151 31.823 0.014 0.000 1.016 132 V HN 0.793 nan 8.190 nan 0.000 0.477 133 N N -0.119 118.621 118.700 0.068 0.000 2.162 133 N HA -0.026 4.714 4.740 -0.000 0.000 0.232 133 N C 1.227 176.806 175.510 0.115 0.000 1.361 133 N CA 0.392 53.504 53.050 0.104 0.000 0.786 133 N CB 0.136 38.711 38.487 0.147 0.000 1.290 133 N HN 0.356 nan 8.380 nan 0.000 0.505 134 E N 1.730 121.952 120.200 0.036 0.000 2.209 134 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 134 E C 0.642 177.179 176.600 -0.106 0.000 0.993 134 E CA 1.270 57.621 56.400 -0.082 0.000 0.819 134 E CB -0.134 29.514 29.700 -0.088 0.000 0.745 134 E HN 0.415 nan 8.360 nan 0.000 0.477 135 E N 0.716 120.893 120.200 -0.037 0.000 2.338 135 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 135 E C 1.870 178.453 176.600 -0.030 0.000 1.007 135 E CA 1.030 57.411 56.400 -0.033 0.000 0.849 135 E CB -0.309 29.383 29.700 -0.015 0.000 0.774 135 E HN 0.532 nan 8.360 nan 0.000 0.506 136 G N 0.053 108.854 108.800 0.002 0.000 2.985 136 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.209 136 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.209 136 G C 0.340 175.242 174.900 0.003 0.000 1.165 136 G CA -0.391 44.744 45.100 0.059 0.000 0.776 136 G HN 0.165 nan 8.290 nan 0.000 0.541 137 Y N 1.869 121.918 120.300 -0.418 0.000 2.480 137 Y HA 0.453 5.003 4.550 -0.000 0.000 0.338 137 Y C -0.181 175.576 175.900 -0.238 0.000 1.220 137 Y CA -0.094 57.646 58.100 -0.600 0.000 1.430 137 Y CB 1.045 39.042 38.460 -0.773 0.000 1.311 137 Y HN -0.088 nan 8.280 nan 0.000 0.575 138 T N 5.619 119.492 114.554 -1.135 0.000 2.971 138 T HA 0.100 4.450 4.350 -0.000 0.000 0.304 138 T C 0.063 174.112 174.700 -1.084 0.000 1.038 138 T CA -0.455 61.125 62.100 -0.866 0.000 1.007 138 T CB 0.947 69.598 68.868 -0.362 0.000 1.055 138 T HN 0.772 nan 8.240 nan 0.000 0.451 139 H N 2.876 121.448 119.070 -0.831 0.000 2.489 139 H HA 0.034 4.590 4.556 -0.000 0.000 0.295 139 H C 1.961 177.175 175.328 -0.189 0.000 1.082 139 H CA 1.815 57.595 56.048 -0.447 0.000 1.295 139 H CB 0.009 29.532 29.762 -0.398 0.000 1.380 139 H HN 0.690 nan 8.280 nan 0.000 0.548 140 A N -0.098 122.569 122.820 -0.255 0.000 2.172 140 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 140 A C 0.550 178.047 177.584 -0.146 0.000 1.154 140 A CA 0.685 52.622 52.037 -0.168 0.000 0.701 140 A CB -0.056 18.895 19.000 -0.081 0.000 0.789 140 A HN 0.397 nan 8.150 nan 0.000 0.465 141 D N 0.609 120.918 120.400 -0.152 0.000 2.325 141 D HA 0.177 4.817 4.640 -0.000 0.000 0.251 141 D C 1.364 177.666 176.300 0.003 0.000 1.196 141 D CA 0.829 54.816 54.000 -0.020 0.000 0.866 141 D CB 1.370 42.231 40.800 0.102 0.000 1.101 141 D HN 0.416 nan 8.370 nan 0.000 0.476 142 T N -0.404 114.151 114.554 0.002 0.000 2.896 142 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 142 T C 1.073 175.797 174.700 0.040 0.000 1.050 142 T CA 0.428 62.532 62.100 0.007 0.000 1.140 142 T CB 0.434 69.306 68.868 0.007 0.000 0.877 142 T HN 0.220 nan 8.240 nan 0.000 0.457 143 I N 2.877 123.480 120.570 0.054 0.000 2.436 143 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 143 I C -0.235 175.931 176.117 0.082 0.000 1.010 143 I CA -1.841 59.493 61.300 0.057 0.000 1.098 143 I CB 1.598 39.626 38.000 0.046 0.000 1.266 143 I HN 0.457 nan 8.210 nan 0.000 0.434 144 I N 2.460 123.083 120.570 0.088 0.000 3.074 144 I HA 0.848 5.018 4.170 -0.000 0.000 0.310 144 I C -0.435 175.715 176.117 0.055 0.000 1.153 144 I CA -0.647 60.721 61.300 0.114 0.000 0.993 144 I CB 2.551 40.708 38.000 0.262 0.000 1.237 144 I HN 0.556 nan 8.210 nan 0.000 0.443 145 S N 1.267 116.986 115.700 0.031 0.000 2.548 145 S HA 0.434 4.904 4.470 -0.000 0.000 0.286 145 S C -0.453 174.176 174.600 0.049 0.000 1.098 145 S CA -0.684 57.533 58.200 0.029 0.000 0.930 145 S CB 1.696 64.901 63.200 0.008 0.000 1.070 145 S HN 0.809 nan 8.310 nan 0.000 0.480 146 N N 1.482 120.232 118.700 0.082 0.000 2.295 146 N HA 0.474 5.214 4.740 -0.000 0.000 0.221 146 N C 0.596 176.224 175.510 0.198 0.000 1.129 146 N CA 0.682 53.790 53.050 0.096 0.000 0.836 146 N CB -0.134 38.344 38.487 -0.016 0.000 1.040 146 N HN 1.204 nan 8.380 nan 0.000 0.494 147 A N -0.714 122.186 122.820 0.133 0.000 6.359 147 A HA -0.162 4.158 4.320 -0.000 0.000 0.256 147 A C 0.387 178.047 177.584 0.127 0.000 2.122 147 A CA 0.565 52.662 52.037 0.100 0.000 0.707 147 A CB -2.015 17.028 19.000 0.072 0.000 1.048 147 A HN 0.802 nan 8.150 nan 0.000 0.373 148 S N -1.326 114.385 115.700 0.019 0.000 2.713 148 S HA 0.494 4.964 4.470 -0.000 0.000 0.283 148 S C 1.566 176.087 174.600 -0.132 0.000 1.161 148 S CA 0.226 58.352 58.200 -0.123 0.000 0.999 148 S CB 0.839 63.987 63.200 -0.087 0.000 1.039 148 S HN 2.392 nan 8.310 nan 0.000 0.548 149 C N 0.117 119.248 119.300 -0.281 0.000 2.432 149 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 149 C C 2.583 177.603 174.990 0.050 0.000 1.249 149 C CA 1.315 60.310 59.018 -0.039 0.000 1.725 149 C CB -2.340 25.452 27.740 0.086 0.000 2.028 149 C HN 0.905 nan 8.230 nan 0.000 0.477 150 T N 1.401 116.001 114.554 0.076 0.000 2.720 150 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 150 T C 1.828 176.419 174.700 -0.182 0.000 1.037 150 T CA 2.512 64.564 62.100 -0.080 0.000 1.144 150 T CB -0.842 68.073 68.868 0.077 0.000 0.864 150 T HN 0.717 nan 8.240 nan 0.000 0.444 151 T N 2.019 116.520 114.554 -0.089 0.000 2.803 151 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 151 T C 1.861 176.504 174.700 -0.095 0.000 1.052 151 T CA 1.218 63.264 62.100 -0.091 0.000 1.136 151 T CB -0.415 68.428 68.868 -0.042 0.000 0.864 151 T HN 0.381 nan 8.240 nan 0.000 0.467 152 N N -0.207 118.468 118.700 -0.041 0.000 2.457 152 N HA 0.019 4.759 4.740 -0.000 0.000 0.180 152 N C 1.770 177.227 175.510 -0.087 0.000 1.050 152 N CA 0.314 53.360 53.050 -0.007 0.000 0.906 152 N CB -0.191 38.376 38.487 0.133 0.000 0.968 152 N HN 0.420 nan 8.380 nan 0.000 0.445 153 C N -0.886 118.272 119.300 -0.238 0.000 2.518 153 C HA 0.283 4.743 4.460 -0.000 0.000 0.283 153 C C 2.171 177.027 174.990 -0.223 0.000 1.351 153 C CA -0.113 58.733 59.018 -0.287 0.000 1.745 153 C CB -0.904 26.327 27.740 -0.849 0.000 2.107 153 C HN 0.343 nan 8.230 nan 0.000 0.502 154 L N 1.981 122.983 121.223 -0.367 0.000 2.049 154 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 154 L C 2.797 179.273 176.870 -0.657 0.000 1.074 154 L CA 2.307 56.762 54.840 -0.642 0.000 0.749 154 L CB -1.121 40.695 42.059 -0.405 0.000 0.907 154 L HN 0.351 nan 8.230 nan 0.000 0.439 155 A N 0.119 122.738 122.820 -0.336 0.000 1.903 155 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 155 A C 0.002 177.473 177.584 -0.188 0.000 1.191 155 A CA 2.261 54.164 52.037 -0.224 0.000 0.638 155 A CB -2.099 16.832 19.000 -0.115 0.000 0.823 155 A HN 0.379 nan 8.150 nan 0.000 0.451 156 P HA -0.194 nan 4.420 nan 0.000 0.213 156 P C 1.440 178.763 177.300 0.039 0.000 1.170 156 P CA 1.781 64.869 63.100 -0.020 0.000 0.902 156 P CB -0.270 31.451 31.700 0.035 0.000 0.789 157 F N -2.640 117.269 119.950 -0.068 0.000 2.615 157 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 157 F C 1.592 177.448 175.800 0.095 0.000 1.124 157 F CA 0.278 58.254 58.000 -0.041 0.000 1.451 157 F CB -1.585 37.169 39.000 -0.409 0.000 1.103 157 F HN -0.299 nan 8.300 nan 0.000 0.569 158 V N 1.207 120.921 119.914 -0.333 0.000 2.548 158 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 158 V C 2.669 178.762 176.094 -0.002 0.000 1.055 158 V CA 1.995 64.190 62.300 -0.175 0.000 1.065 158 V CB -0.600 31.044 31.823 -0.298 0.000 0.681 158 V HN 0.431 nan 8.190 nan 0.000 0.462 159 K N 0.019 120.413 120.400 -0.009 0.000 2.057 159 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 159 K C 2.033 178.676 176.600 0.072 0.000 1.049 159 K CA 1.661 57.963 56.287 0.024 0.000 0.931 159 K CB -0.127 32.382 32.500 0.015 0.000 0.714 159 K HN 0.328 nan 8.250 nan 0.000 0.440 160 V N 1.730 121.736 119.914 0.154 0.000 2.270 160 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 160 V C 2.363 178.539 176.094 0.137 0.000 1.043 160 V CA 1.607 64.007 62.300 0.166 0.000 1.014 160 V CB -0.406 31.617 31.823 0.333 0.000 0.645 160 V HN 0.327 nan 8.190 nan 0.000 0.447 161 L N 0.150 121.546 121.223 0.288 0.000 2.043 161 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 161 L C 2.377 179.361 176.870 0.189 0.000 1.075 161 L CA 2.182 57.211 54.840 0.316 0.000 0.752 161 L CB -0.588 41.698 42.059 0.377 0.000 0.891 161 L HN 0.435 nan 8.230 nan 0.000 0.432 162 D N -0.803 119.662 120.400 0.107 0.000 2.123 162 D HA -0.199 4.441 4.640 -0.000 0.000 0.200 162 D C 2.226 178.529 176.300 0.005 0.000 0.976 162 D CA 1.019 55.054 54.000 0.057 0.000 0.831 162 D CB 0.151 40.971 40.800 0.032 0.000 0.974 162 D HN 0.169 nan 8.370 nan 0.000 0.469 163 Q N -0.557 119.230 119.800 -0.021 0.000 2.050 163 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 163 Q C 1.788 177.696 176.000 -0.152 0.000 0.980 163 Q CA 1.389 57.153 55.803 -0.066 0.000 0.840 163 Q CB 0.209 28.915 28.738 -0.054 0.000 0.898 163 Q HN 0.066 nan 8.270 nan 0.000 0.424 164 K N -0.921 119.307 120.400 -0.286 0.000 2.137 164 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 164 K C 1.471 177.625 176.600 -0.743 0.000 1.052 164 K CA 0.977 56.891 56.287 -0.622 0.000 0.961 164 K CB 0.194 32.073 32.500 -1.034 0.000 0.741 164 K HN 0.214 nan 8.250 nan 0.000 0.452 165 F N -0.107 119.823 119.950 -0.035 0.000 2.727 165 F HA 0.316 4.843 4.527 -0.000 0.000 0.302 165 F C 0.656 176.449 175.800 -0.012 0.000 1.107 165 F CA -0.089 57.893 58.000 -0.030 0.000 1.277 165 F CB 0.213 39.188 39.000 -0.042 0.000 1.079 165 F HN 0.068 nan 8.300 nan 0.000 0.594 166 G N 2.625 111.495 108.800 0.116 0.000 3.038 166 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.241 166 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.241 166 G C -0.338 174.614 174.900 0.087 0.000 0.968 166 G CA -0.670 44.476 45.100 0.076 0.000 0.949 166 G HN 0.243 nan 8.290 nan 0.000 0.394 167 I N 2.555 123.168 120.570 0.073 0.000 2.556 167 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 167 I C 1.757 177.896 176.117 0.037 0.000 1.114 167 I CA -0.361 60.974 61.300 0.060 0.000 1.418 167 I CB 0.788 38.817 38.000 0.049 0.000 1.394 167 I HN 0.450 nan 8.210 nan 0.000 0.552 168 I N 5.344 125.934 120.570 0.033 0.000 2.685 168 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 168 I C 0.355 176.481 176.117 0.015 0.000 1.102 168 I CA 0.595 61.908 61.300 0.022 0.000 1.442 168 I CB 0.126 38.139 38.000 0.021 0.000 1.194 168 I HN 0.608 nan 8.210 nan 0.000 0.448 169 K N 0.106 120.515 120.400 0.015 0.000 2.597 169 K HA 0.711 5.031 4.320 -0.000 0.000 0.282 169 K C -0.892 175.714 176.600 0.011 0.000 0.975 169 K CA -0.985 55.307 56.287 0.009 0.000 0.867 169 K CB 1.834 34.338 32.500 0.006 0.000 1.465 169 K HN 0.037 nan 8.250 nan 0.000 0.417 170 G N 0.204 109.007 108.800 0.006 0.000 2.576 170 G HA2 0.620 4.580 3.960 -0.000 0.000 0.290 170 G HA3 0.620 4.580 3.960 -0.000 0.000 0.290 170 G C -1.393 173.508 174.900 0.002 0.000 1.442 170 G CA -0.436 44.669 45.100 0.008 0.000 0.792 170 G HN 0.882 nan 8.290 nan 0.000 0.491 171 T N -2.008 112.549 114.554 0.005 0.000 2.916 171 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 171 T C -0.153 174.549 174.700 0.004 0.000 1.064 171 T CA -0.604 61.497 62.100 0.001 0.000 1.011 171 T CB 1.938 70.807 68.868 0.001 0.000 1.152 171 T HN 1.465 nan 8.240 nan 0.000 0.510 172 M N -0.364 119.236 119.600 0.000 0.000 2.569 172 M HA 0.807 5.287 4.480 -0.000 0.000 0.279 172 M C -1.565 174.738 176.300 0.006 0.000 1.253 172 M CA -0.596 54.706 55.300 0.004 0.000 0.867 172 M CB 2.354 34.951 32.600 -0.004 0.000 1.727 172 M HN 0.528 nan 8.290 nan 0.000 0.467 173 T N 0.762 115.322 114.554 0.010 0.000 3.109 173 T HA 0.487 4.837 4.350 -0.000 0.000 0.311 173 T C -1.360 173.355 174.700 0.025 0.000 1.011 173 T CA -0.566 61.542 62.100 0.013 0.000 1.026 173 T CB 1.794 70.663 68.868 0.002 0.000 1.047 173 T HN 0.835 nan 8.240 nan 0.000 0.448 174 T N 2.189 116.776 114.554 0.055 0.000 2.770 174 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 174 T C -0.141 174.609 174.700 0.084 0.000 0.988 174 T CA -0.358 61.800 62.100 0.097 0.000 0.957 174 T CB 0.500 69.488 68.868 0.201 0.000 0.930 174 T HN 0.469 nan 8.240 nan 0.000 0.443 175 T N 6.179 120.750 114.554 0.029 0.000 2.997 175 T HA 0.194 4.544 4.350 -0.000 0.000 0.311 175 T C -0.191 174.513 174.700 0.008 0.000 1.079 175 T CA -0.343 61.767 62.100 0.016 0.000 0.982 175 T CB -0.528 68.323 68.868 -0.029 0.000 1.032 175 T HN 0.551 nan 8.240 nan 0.000 0.581 176 H N 2.613 121.671 119.070 -0.020 0.000 2.502 176 H HA 0.343 4.899 4.556 -0.000 0.000 0.327 176 H C 0.515 175.807 175.328 -0.061 0.000 1.099 176 H CA -0.325 55.696 56.048 -0.045 0.000 1.323 176 H CB 1.148 30.908 29.762 -0.004 0.000 1.450 176 H HN 0.604 nan 8.280 nan 0.000 0.502 177 S N 4.271 119.914 115.700 -0.094 0.000 2.585 177 S HA 0.096 4.566 4.470 -0.000 0.000 0.273 177 S C -0.064 174.582 174.600 0.076 0.000 1.339 177 S CA -0.767 57.364 58.200 -0.116 0.000 1.028 177 S CB 0.260 63.295 63.200 -0.275 0.000 0.906 177 S HN 0.513 nan 8.310 nan 0.000 0.528 178 Y N 0.429 120.791 120.300 0.104 0.000 2.511 178 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 178 Y C 0.622 176.570 175.900 0.079 0.000 1.257 178 Y CA -0.466 57.681 58.100 0.078 0.000 1.469 178 Y CB -0.508 37.974 38.460 0.037 0.000 1.353 178 Y HN 0.940 nan 8.280 nan 0.000 0.617 179 T N -2.371 112.378 114.554 0.325 0.000 2.831 179 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 179 T C 1.058 175.854 174.700 0.159 0.000 1.070 179 T CA -0.558 61.672 62.100 0.217 0.000 1.010 179 T CB 1.181 70.111 68.868 0.103 0.000 1.264 179 T HN 0.903 nan 8.240 nan 0.000 0.532 180 G N -0.162 108.706 108.800 0.113 0.000 2.479 180 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 180 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 180 G C 0.992 175.930 174.900 0.063 0.000 1.115 180 G CA 1.116 46.262 45.100 0.076 0.000 0.757 180 G HN 0.883 nan 8.290 nan 0.000 0.560 181 D N -0.526 119.915 120.400 0.068 0.000 2.350 181 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 181 D C 1.516 177.899 176.300 0.139 0.000 0.968 181 D CA 0.344 54.404 54.000 0.099 0.000 0.894 181 D CB 0.113 40.966 40.800 0.089 0.000 0.909 181 D HN 0.385 nan 8.370 nan 0.000 0.520 182 Q N -0.246 119.592 119.800 0.064 0.000 2.199 182 Q HA 0.407 4.747 4.340 -0.000 0.000 0.232 182 Q C -0.335 175.670 176.000 0.009 0.000 0.969 182 Q CA -0.872 54.937 55.803 0.009 0.000 0.925 182 Q CB 1.052 29.779 28.738 -0.020 0.000 1.198 182 Q HN -0.052 nan 8.270 nan 0.000 0.494 183 R N 1.309 121.798 120.500 -0.018 0.000 2.368 183 R HA 0.139 4.479 4.340 -0.000 0.000 0.302 183 R C 0.611 176.866 176.300 -0.075 0.000 1.002 183 R CA -0.447 55.641 56.100 -0.020 0.000 0.929 183 R CB 0.634 30.937 30.300 0.005 0.000 1.073 183 R HN 0.586 nan 8.270 nan 0.000 0.464 184 L N 2.481 123.658 121.223 -0.078 0.000 2.083 184 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 184 L C 0.114 176.937 176.870 -0.079 0.000 1.083 184 L CA 1.936 56.711 54.840 -0.108 0.000 0.752 184 L CB 0.058 42.068 42.059 -0.081 0.000 0.899 184 L HN 0.461 nan 8.230 nan 0.000 0.433 185 L N -0.399 120.796 121.223 -0.048 0.000 2.422 185 L HA 0.314 4.654 4.340 -0.000 0.000 0.264 185 L C -0.836 176.021 176.870 -0.021 0.000 0.984 185 L CA -1.256 53.564 54.840 -0.033 0.000 0.819 185 L CB 1.607 43.651 42.059 -0.024 0.000 1.330 185 L HN -0.221 nan 8.230 nan 0.000 0.410 186 D N 2.783 123.172 120.400 -0.019 0.000 3.659 186 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 186 D C -0.042 176.257 176.300 -0.001 0.000 1.220 186 D CA 0.944 54.938 54.000 -0.011 0.000 0.803 186 D CB 0.382 41.177 40.800 -0.009 0.000 1.180 186 D HN 0.656 nan 8.370 nan 0.000 0.610 187 A N 1.973 124.799 122.820 0.010 0.000 2.568 187 A HA 0.659 4.979 4.320 -0.000 0.000 0.291 187 A C 0.190 177.800 177.584 0.044 0.000 1.159 187 A CA -0.585 51.464 52.037 0.020 0.000 0.679 187 A CB 1.276 20.286 19.000 0.017 0.000 1.285 187 A HN 0.343 nan 8.150 nan 0.000 0.428 191 R N 0.583 121.128 120.500 0.075 0.000 2.091 191 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 191 R C 0.278 176.705 176.300 0.213 0.000 1.136 191 R CA 1.310 57.477 56.100 0.113 0.000 0.959 191 R CB 0.026 30.338 30.300 0.020 0.000 0.856 191 R HN 0.343 nan 8.270 nan 0.000 0.437 192 D N 0.847 121.506 120.400 0.433 0.000 2.339 192 D HA 0.032 4.672 4.640 -0.000 0.000 0.241 192 D C 0.948 177.247 176.300 -0.002 0.000 1.183 192 D CA -0.005 54.055 54.000 0.101 0.000 0.859 192 D CB 1.056 41.819 40.800 -0.061 0.000 1.067 192 D HN 0.042 nan 8.370 nan 0.000 0.484 193 L N 3.662 124.889 121.223 0.006 0.000 2.450 193 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 193 L C 2.363 179.205 176.870 -0.047 0.000 1.149 193 L CA 0.706 55.542 54.840 -0.008 0.000 0.816 193 L CB 0.000 42.060 42.059 0.001 0.000 0.932 193 L HN 0.299 nan 8.230 nan 0.000 0.449 194 R N -0.359 120.093 120.500 -0.080 0.000 2.087 194 R HA 0.053 4.393 4.340 -0.000 0.000 0.216 194 R C 1.944 178.157 176.300 -0.146 0.000 1.114 194 R CA 0.261 56.309 56.100 -0.087 0.000 1.002 194 R CB -0.141 30.118 30.300 -0.068 0.000 0.903 194 R HN 0.273 nan 8.270 nan 0.000 0.445 195 R N 0.935 121.272 120.500 -0.271 0.000 2.357 195 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 195 R C 1.507 177.570 176.300 -0.395 0.000 1.047 195 R CA 0.662 56.514 56.100 -0.412 0.000 1.034 195 R CB 0.015 29.871 30.300 -0.740 0.000 0.875 195 R HN 0.168 nan 8.270 nan 0.000 0.473 196 A N 0.697 123.383 122.820 -0.224 0.000 2.195 196 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 196 A C 0.512 178.071 177.584 -0.041 0.000 1.165 196 A CA 0.020 52.021 52.037 -0.059 0.000 0.806 196 A CB 0.284 19.296 19.000 0.020 0.000 0.847 196 A HN -0.015 nan 8.150 nan 0.000 0.482 197 R N 0.257 120.721 120.500 -0.060 0.000 2.459 197 R HA 0.500 4.840 4.340 -0.000 0.000 0.281 197 R C 0.260 176.532 176.300 -0.046 0.000 1.050 197 R CA 0.054 56.130 56.100 -0.041 0.000 1.055 197 R CB 0.088 30.367 30.300 -0.036 0.000 1.045 197 R HN 0.221 nan 8.270 nan 0.000 0.495 198 A N 1.966 124.762 122.820 -0.040 0.000 2.572 198 A HA 0.091 4.411 4.320 -0.000 0.000 0.256 198 A C 1.407 178.955 177.584 -0.061 0.000 1.041 198 A CA 0.858 52.863 52.037 -0.053 0.000 0.790 198 A CB -0.182 18.795 19.000 -0.039 0.000 0.947 198 A HN 0.864 nan 8.150 nan 0.000 0.518 199 A N 2.373 125.129 122.820 -0.108 0.000 1.930 199 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 199 A C 2.060 179.607 177.584 -0.063 0.000 1.175 199 A CA 1.719 53.688 52.037 -0.113 0.000 0.627 199 A CB -0.706 18.142 19.000 -0.253 0.000 0.815 199 A HN 1.097 nan 8.150 nan 0.000 0.443 200 C N -0.675 118.551 119.300 -0.123 0.000 2.576 200 C HA 0.394 4.854 4.460 -0.000 0.000 0.267 200 C C 1.812 176.822 174.990 0.033 0.000 1.364 200 C CA 0.402 59.419 59.018 -0.001 0.000 1.723 200 C CB -1.685 26.028 27.740 -0.046 0.000 1.778 200 C HN 0.554 nan 8.230 nan 0.000 0.572 201 L N -0.154 121.074 121.223 0.009 0.000 2.731 201 L HA 0.324 4.664 4.340 -0.000 0.000 0.240 201 L C -0.153 176.729 176.870 0.019 0.000 1.120 201 L CA 0.187 55.035 54.840 0.013 0.000 0.913 201 L CB -0.229 41.828 42.059 -0.002 0.000 1.213 201 L HN 0.235 nan 8.230 nan 0.000 0.515 202 N N -0.546 118.169 118.700 0.024 0.000 2.455 202 N HA 0.522 5.262 4.740 -0.000 0.000 0.278 202 N C -1.075 174.457 175.510 0.037 0.000 1.291 202 N CA -0.593 52.471 53.050 0.023 0.000 0.780 202 N CB 2.336 40.827 38.487 0.007 0.000 1.520 202 N HN -0.098 nan 8.380 nan 0.000 0.486 203 I N 1.358 121.945 120.570 0.028 0.000 2.315 203 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 203 I C -0.778 175.351 176.117 0.019 0.000 1.006 203 I CA -0.698 60.620 61.300 0.031 0.000 1.265 203 I CB 0.936 38.951 38.000 0.024 0.000 1.387 203 I HN 0.117 nan 8.210 nan 0.000 0.475 204 V N 8.850 128.777 119.914 0.021 0.000 2.326 204 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 204 V C -2.302 173.790 176.094 -0.003 0.000 1.015 204 V CA -1.820 60.481 62.300 0.001 0.000 0.823 204 V CB 1.302 33.119 31.823 -0.010 0.000 1.009 204 V HN 0.557 nan 8.190 nan 0.000 0.436 205 P HA 0.363 nan 4.420 nan 0.000 0.271 205 P C -0.242 177.044 177.300 -0.022 0.000 1.216 205 P CA 0.330 63.424 63.100 -0.009 0.000 0.776 205 P CB 0.864 32.560 31.700 -0.008 0.000 0.881 206 T N 0.509 115.050 114.554 -0.022 0.000 2.885 206 T HA 0.450 4.800 4.350 -0.000 0.000 0.322 206 T C -0.633 174.051 174.700 -0.026 0.000 1.387 206 T CA -0.565 61.515 62.100 -0.034 0.000 1.041 206 T CB 0.521 69.356 68.868 -0.055 0.000 1.287 206 T HN 0.331 nan 8.240 nan 0.000 0.491 207 S N 1.911 117.595 115.700 -0.025 0.000 2.584 207 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 207 S C 0.134 174.719 174.600 -0.026 0.000 1.346 207 S CA -0.220 57.968 58.200 -0.020 0.000 1.018 207 S CB 1.120 64.311 63.200 -0.016 0.000 0.899 207 S HN 0.910 nan 8.310 nan 0.000 0.542 208 T N 0.070 114.612 114.554 -0.021 0.000 2.909 208 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 208 T C 0.679 175.366 174.700 -0.022 0.000 1.073 208 T CA -0.134 61.952 62.100 -0.023 0.000 0.999 208 T CB 1.205 70.067 68.868 -0.009 0.000 1.098 208 T HN 0.884 nan 8.240 nan 0.000 0.477 209 G N 1.097 109.881 108.800 -0.026 0.000 3.062 209 G HA2 0.408 4.368 3.960 -0.000 0.000 0.228 209 G HA3 0.408 4.368 3.960 -0.000 0.000 0.228 209 G C 1.567 176.449 174.900 -0.031 0.000 1.094 209 G CA 0.677 45.761 45.100 -0.026 0.000 0.782 209 G HN 0.953 nan 8.290 nan 0.000 0.541 210 A N 1.535 124.336 122.820 -0.032 0.000 1.958 210 A HA 0.080 4.399 4.320 -0.000 0.000 0.221 210 A C 2.746 180.298 177.584 -0.053 0.000 1.178 210 A CA 2.482 54.494 52.037 -0.043 0.000 0.642 210 A CB -0.735 18.241 19.000 -0.040 0.000 0.816 210 A HN 0.793 nan 8.150 nan 0.000 0.453 211 A N -0.231 122.563 122.820 -0.044 0.000 1.851 211 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 211 A C 2.095 179.652 177.584 -0.045 0.000 1.195 211 A CA 1.997 54.006 52.037 -0.047 0.000 0.622 211 A CB -0.457 18.523 19.000 -0.033 0.000 0.831 211 A HN 0.383 nan 8.150 nan 0.000 0.444 212 K N -0.082 120.297 120.400 -0.035 0.000 2.097 212 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 212 K C 2.149 178.726 176.600 -0.038 0.000 1.049 212 K CA 1.304 57.571 56.287 -0.032 0.000 0.933 212 K CB -0.938 31.546 32.500 -0.026 0.000 0.717 212 K HN 0.487 nan 8.250 nan 0.000 0.442 213 A N 1.167 123.962 122.820 -0.041 0.000 2.070 213 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 213 A C 2.415 179.968 177.584 -0.050 0.000 1.159 213 A CA 1.261 53.272 52.037 -0.044 0.000 0.656 213 A CB -0.559 18.417 19.000 -0.041 0.000 0.800 213 A HN 0.067 nan 8.150 nan 0.000 0.453 214 V N -0.294 119.584 119.914 -0.059 0.000 2.490 214 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 214 V C 2.953 179.016 176.094 -0.053 0.000 1.061 214 V CA 1.727 63.986 62.300 -0.069 0.000 1.064 214 V CB -1.117 30.651 31.823 -0.091 0.000 0.670 214 V HN 0.608 nan 8.190 nan 0.000 0.461 215 A N -0.293 122.500 122.820 -0.044 0.000 2.070 215 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 215 A C 2.178 179.742 177.584 -0.034 0.000 1.159 215 A CA 1.387 53.403 52.037 -0.035 0.000 0.656 215 A CB -0.412 18.570 19.000 -0.030 0.000 0.800 215 A HN 0.536 nan 8.150 nan 0.000 0.453 216 L N -0.311 120.887 121.223 -0.041 0.000 2.072 216 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 216 L C 2.561 179.405 176.870 -0.044 0.000 1.079 216 L CA 1.573 56.384 54.840 -0.049 0.000 0.752 216 L CB -0.608 41.411 42.059 -0.066 0.000 0.906 216 L HN 0.435 nan 8.230 nan 0.000 0.436 217 V N -3.337 116.555 119.914 -0.036 0.000 3.052 217 V HA 0.057 4.177 4.120 -0.000 0.000 0.254 217 V C 1.077 177.167 176.094 -0.007 0.000 1.100 217 V CA 0.490 62.782 62.300 -0.013 0.000 1.112 217 V CB -0.118 31.700 31.823 -0.008 0.000 0.738 217 V HN 0.262 nan 8.190 nan 0.000 0.469 218 L N 0.749 121.959 121.223 -0.020 0.000 2.488 218 L HA 0.421 4.761 4.340 -0.000 0.000 0.250 218 L C -1.889 174.970 176.870 -0.018 0.000 1.280 218 L CA -1.410 53.420 54.840 -0.017 0.000 0.929 218 L CB 1.644 43.686 42.059 -0.028 0.000 1.200 218 L HN 0.041 nan 8.230 nan 0.000 0.495 219 P HA -0.227 nan 4.420 nan 0.000 0.218 219 P C 1.249 178.543 177.300 -0.011 0.000 1.150 219 P CA 1.317 64.409 63.100 -0.012 0.000 0.841 219 P CB 0.208 31.904 31.700 -0.007 0.000 0.784 220 N N -0.966 117.729 118.700 -0.008 0.000 2.519 220 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 220 N C 0.948 176.454 175.510 -0.007 0.000 1.062 220 N CA 0.733 53.779 53.050 -0.006 0.000 0.910 220 N CB -0.627 37.858 38.487 -0.004 0.000 0.958 220 N HN 0.124 nan 8.380 nan 0.000 0.445 221 L N -0.388 120.828 121.223 -0.013 0.000 2.818 221 L HA 0.214 4.554 4.340 -0.000 0.000 0.243 221 L C 0.402 177.262 176.870 -0.017 0.000 1.185 221 L CA -0.356 54.475 54.840 -0.015 0.000 0.988 221 L CB -0.091 41.953 42.059 -0.024 0.000 1.292 221 L HN 0.029 nan 8.230 nan 0.000 0.519 222 K N 1.118 121.509 120.400 -0.015 0.000 2.447 222 K HA 0.195 4.515 4.320 -0.000 0.000 0.281 222 K C 1.286 177.879 176.600 -0.012 0.000 1.031 222 K CA 1.004 57.283 56.287 -0.015 0.000 1.019 222 K CB 0.369 32.861 32.500 -0.013 0.000 0.918 222 K HN 0.236 nan 8.250 nan 0.000 0.476 223 G N 3.614 112.406 108.800 -0.013 0.000 2.168 223 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 223 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 223 G C 0.646 175.541 174.900 -0.009 0.000 0.977 223 G CA 0.802 45.896 45.100 -0.010 0.000 0.659 223 G HN 0.737 nan 8.290 nan 0.000 0.533 224 K N -0.937 119.457 120.400 -0.010 0.000 2.352 224 K HA 0.435 4.755 4.320 -0.000 0.000 0.194 224 K C 0.943 177.537 176.600 -0.009 0.000 1.038 224 K CA 0.380 56.662 56.287 -0.007 0.000 1.023 224 K CB 0.344 32.841 32.500 -0.005 0.000 0.840 224 K HN 0.419 nan 8.250 nan 0.000 0.519 225 L N -0.057 121.157 121.223 -0.016 0.000 2.327 225 L HA 0.442 4.782 4.340 -0.000 0.000 0.258 225 L C -0.782 176.077 176.870 -0.019 0.000 1.024 225 L CA -1.200 53.629 54.840 -0.019 0.000 0.825 225 L CB 1.868 43.908 42.059 -0.031 0.000 1.386 225 L HN -0.077 nan 8.230 nan 0.000 0.417 226 N N -0.667 118.022 118.700 -0.017 0.000 3.322 226 N HA 0.759 5.499 4.740 -0.000 0.000 0.233 226 N C -1.281 174.221 175.510 -0.013 0.000 1.399 226 N CA 0.200 53.241 53.050 -0.015 0.000 0.894 226 N CB 2.307 40.787 38.487 -0.011 0.000 1.440 226 N HN 0.886 nan 8.380 nan 0.000 0.503 227 G N -0.195 108.598 108.800 -0.011 0.000 2.430 227 G HA2 0.539 4.499 3.960 -0.000 0.000 0.300 227 G HA3 0.539 4.499 3.960 -0.000 0.000 0.300 227 G C -1.504 173.393 174.900 -0.004 0.000 1.330 227 G CA -0.218 44.878 45.100 -0.006 0.000 0.813 227 G HN 0.894 nan 8.290 nan 0.000 0.487 228 I N -3.005 117.566 120.570 0.001 0.000 3.322 228 I HA 0.976 5.146 4.170 -0.000 0.000 0.313 228 I C -0.285 175.840 176.117 0.013 0.000 1.129 228 I CA -1.548 59.753 61.300 0.002 0.000 0.963 228 I CB 2.077 40.077 38.000 -0.000 0.000 1.273 228 I HN 1.132 nan 8.210 nan 0.000 0.473 229 A N 2.516 125.343 122.820 0.011 0.000 2.401 229 A HA 0.859 5.179 4.320 -0.000 0.000 0.310 229 A C -1.190 176.410 177.584 0.026 0.000 1.075 229 A CA -0.668 51.388 52.037 0.030 0.000 0.746 229 A CB 1.659 20.670 19.000 0.019 0.000 1.277 229 A HN 0.702 nan 8.150 nan 0.000 0.425 230 L N 3.020 124.271 121.223 0.047 0.000 2.388 230 L HA 0.396 4.736 4.340 -0.000 0.000 0.267 230 L C -0.296 176.613 176.870 0.065 0.000 0.995 230 L CA -0.840 54.023 54.840 0.039 0.000 0.864 230 L CB 1.236 43.312 42.059 0.028 0.000 1.216 230 L HN 0.636 nan 8.230 nan 0.000 0.430 231 R N 2.560 123.097 120.500 0.061 0.000 2.389 231 R HA 0.475 4.815 4.340 -0.000 0.000 0.295 231 R C -0.245 176.112 176.300 0.095 0.000 1.075 231 R CA -0.243 55.914 56.100 0.096 0.000 1.005 231 R CB 1.428 31.776 30.300 0.081 0.000 0.987 231 R HN 0.447 nan 8.270 nan 0.000 0.452 232 V N 0.328 120.304 119.914 0.103 0.000 3.074 232 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 232 V C -2.394 173.786 176.094 0.144 0.000 1.117 232 V CA -2.795 59.562 62.300 0.095 0.000 1.014 232 V CB 2.314 34.168 31.823 0.052 0.000 1.057 232 V HN 0.441 nan 8.190 nan 0.000 0.438 233 P HA 0.180 nan 4.420 nan 0.000 0.237 233 P C -0.265 177.094 177.300 0.100 0.000 1.701 233 P CA 0.682 63.933 63.100 0.252 0.000 0.955 233 P CB -0.845 30.957 31.700 0.169 0.000 1.937 234 T N -3.461 110.972 114.554 -0.201 0.000 2.912 234 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 234 T C -2.583 171.607 174.700 -0.850 0.000 1.052 234 T CA -2.512 59.392 62.100 -0.327 0.000 0.996 234 T CB 2.341 71.103 68.868 -0.177 0.000 1.070 234 T HN -0.284 nan 8.240 nan 0.000 0.465 235 P HA 0.049 nan 4.420 nan 0.000 0.215 235 P C 0.211 177.320 177.300 -0.319 0.000 1.157 235 P CA 0.878 63.691 63.100 -0.477 0.000 0.859 235 P CB 0.222 31.850 31.700 -0.120 0.000 0.786 236 N N -2.533 116.035 118.700 -0.220 0.000 2.732 236 N HA 0.371 5.111 4.740 -0.000 0.000 0.259 236 N C -1.796 173.619 175.510 -0.157 0.000 1.402 236 N CA -0.786 52.173 53.050 -0.152 0.000 0.829 236 N CB 1.876 40.322 38.487 -0.068 0.000 1.495 236 N HN -0.364 nan 8.380 nan 0.000 0.511 237 V N 0.781 120.591 119.914 -0.174 0.000 3.322 237 V HA -0.173 3.947 4.120 -0.000 0.000 0.477 237 V C -0.947 174.964 176.094 -0.304 0.000 0.682 237 V CA 0.160 62.352 62.300 -0.179 0.000 2.020 237 V CB -1.120 30.672 31.823 -0.052 0.000 2.473 237 V HN 0.737 nan 8.190 nan 0.000 0.500 238 S N 2.763 118.092 115.700 -0.618 0.000 2.634 238 S HA 0.902 5.372 4.470 -0.000 0.000 0.296 238 S C -0.519 173.785 174.600 -0.494 0.000 1.104 238 S CA -0.335 57.421 58.200 -0.739 0.000 0.920 238 S CB 2.590 64.998 63.200 -1.321 0.000 1.111 238 S HN 1.512 nan 8.310 nan 0.000 0.493 239 V N 1.868 121.643 119.914 -0.231 0.000 2.638 239 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 239 V C -1.266 174.808 176.094 -0.035 0.000 1.052 239 V CA -0.457 61.713 62.300 -0.216 0.000 0.885 239 V CB 1.763 33.144 31.823 -0.737 0.000 0.999 239 V HN 0.679 nan 8.190 nan 0.000 0.424 240 V N 5.086 125.009 119.914 0.015 0.000 2.472 240 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 240 V C -0.478 175.580 176.094 -0.060 0.000 1.037 240 V CA -0.380 61.938 62.300 0.029 0.000 0.908 240 V CB 1.828 33.704 31.823 0.089 0.000 0.985 240 V HN 0.993 nan 8.190 nan 0.000 0.454 241 D N 3.936 124.316 120.400 -0.032 0.000 2.462 241 D HA 0.383 5.023 4.640 -0.000 0.000 0.249 241 D C -0.836 175.471 176.300 0.010 0.000 1.117 241 D CA -0.326 53.648 54.000 -0.043 0.000 0.900 241 D CB 1.029 41.795 40.800 -0.057 0.000 1.039 241 D HN 0.368 nan 8.370 nan 0.000 0.516 242 L N 4.150 125.407 121.223 0.057 0.000 2.275 242 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 242 L C -1.372 175.539 176.870 0.067 0.000 1.046 242 L CA -0.477 54.415 54.840 0.087 0.000 0.805 242 L CB 1.517 43.692 42.059 0.193 0.000 1.193 242 L HN 0.160 nan 8.230 nan 0.000 0.426 243 V N 6.233 126.172 119.914 0.042 0.000 2.444 243 V HA 0.619 4.739 4.120 -0.000 0.000 0.294 243 V C -0.631 175.482 176.094 0.032 0.000 1.022 243 V CA -0.531 61.787 62.300 0.030 0.000 0.850 243 V CB 1.724 33.555 31.823 0.013 0.000 0.992 243 V HN 0.619 nan 8.190 nan 0.000 0.426 244 V N 5.272 125.208 119.914 0.036 0.000 2.925 244 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 244 V C -0.607 175.500 176.094 0.021 0.000 1.104 244 V CA -0.455 61.865 62.300 0.034 0.000 0.954 244 V CB 2.197 34.054 31.823 0.056 0.000 1.022 244 V HN 0.979 nan 8.190 nan 0.000 0.427 245 Q N 3.865 123.677 119.800 0.019 0.000 2.274 245 Q HA 0.659 4.999 4.340 -0.000 0.000 0.256 245 Q C -0.816 175.198 176.000 0.025 0.000 0.927 245 Q CA -0.513 55.298 55.803 0.013 0.000 0.939 245 Q CB 1.747 30.492 28.738 0.011 0.000 1.201 245 Q HN 0.871 nan 8.270 nan 0.000 0.426 246 V N 0.681 120.607 119.914 0.021 0.000 2.975 246 V HA 0.473 4.593 4.120 -0.000 0.000 0.318 246 V C 0.691 176.817 176.094 0.053 0.000 1.077 246 V CA -0.229 62.102 62.300 0.053 0.000 1.000 246 V CB 1.349 33.212 31.823 0.066 0.000 1.066 246 V HN 0.887 nan 8.190 nan 0.000 0.452 247 S N 0.617 116.364 115.700 0.078 0.000 2.348 247 S HA 0.099 4.569 4.470 -0.000 0.000 0.219 247 S C 0.973 175.618 174.600 0.075 0.000 1.033 247 S CA 0.725 58.963 58.200 0.065 0.000 0.974 247 S CB -0.322 62.914 63.200 0.059 0.000 0.868 247 S HN 0.788 nan 8.310 nan 0.000 0.459 248 K N 2.275 122.748 120.400 0.122 0.000 2.234 248 K HA 0.253 4.573 4.320 -0.000 0.000 0.282 248 K C -0.369 176.300 176.600 0.115 0.000 1.039 248 K CA -0.258 56.110 56.287 0.136 0.000 0.928 248 K CB 1.071 33.689 32.500 0.198 0.000 1.039 248 K HN 0.208 nan 8.250 nan 0.000 0.470 249 K N 1.323 121.770 120.400 0.078 0.000 2.414 249 K HA 0.033 4.353 4.320 -0.000 0.000 0.272 249 K C 0.401 177.031 176.600 0.049 0.000 0.993 249 K CA 0.553 56.868 56.287 0.048 0.000 0.964 249 K CB 0.795 33.331 32.500 0.059 0.000 0.925 249 K HN 0.593 nan 8.250 nan 0.000 0.487 250 T N 0.841 115.388 114.554 -0.012 0.000 2.649 250 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 250 T C -2.024 172.727 174.700 0.086 0.000 1.409 250 T CA -0.827 61.233 62.100 -0.068 0.000 1.021 250 T CB 0.565 69.078 68.868 -0.591 0.000 1.726 250 T HN 0.456 nan 8.240 nan 0.000 0.475 251 F N -0.909 118.937 119.950 -0.175 0.000 2.654 251 F HA 0.850 5.377 4.527 -0.000 0.000 0.308 251 F C 0.954 176.677 175.800 -0.128 0.000 1.108 251 F CA -0.709 57.218 58.000 -0.122 0.000 0.957 251 F CB 0.310 39.271 39.000 -0.065 0.000 1.309 251 F HN 0.684 nan 8.300 nan 0.000 0.446 252 A N 0.551 123.389 122.820 0.031 0.000 1.894 252 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 252 A C 1.938 179.475 177.584 -0.078 0.000 1.237 252 A CA 2.504 54.523 52.037 -0.029 0.000 0.660 252 A CB -0.869 18.157 19.000 0.043 0.000 0.835 252 A HN 0.829 nan 8.150 nan 0.000 0.461 253 E N -0.818 119.398 120.200 0.027 0.000 2.153 253 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 253 E C 1.947 178.430 176.600 -0.196 0.000 0.988 253 E CA 1.285 57.684 56.400 -0.000 0.000 0.811 253 E CB -0.346 29.454 29.700 0.166 0.000 0.746 253 E HN 0.885 nan 8.360 nan 0.000 0.466 254 E N 0.488 120.315 120.200 -0.621 0.000 2.072 254 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 254 E C 2.091 178.488 176.600 -0.337 0.000 0.982 254 E CA 0.841 56.855 56.400 -0.643 0.000 0.803 254 E CB 0.226 29.182 29.700 -1.241 0.000 0.755 254 E HN -0.015 nan 8.360 nan 0.000 0.453 255 V N 1.655 121.326 119.914 -0.407 0.000 2.287 255 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 255 V C 1.940 177.742 176.094 -0.486 0.000 1.053 255 V CA 2.306 64.363 62.300 -0.404 0.000 1.027 255 V CB -0.792 30.770 31.823 -0.435 0.000 0.646 255 V HN 0.362 nan 8.190 nan 0.000 0.447 256 N N 0.142 118.705 118.700 -0.227 0.000 2.069 256 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 256 N C 1.946 177.436 175.510 -0.033 0.000 1.031 256 N CA 1.254 54.287 53.050 -0.027 0.000 0.852 256 N CB -0.324 38.190 38.487 0.044 0.000 1.018 256 N HN 0.494 nan 8.380 nan 0.000 0.423 257 A N 1.198 123.974 122.820 -0.074 0.000 1.940 257 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 257 A C 2.325 179.877 177.584 -0.053 0.000 1.176 257 A CA 1.782 53.796 52.037 -0.039 0.000 0.631 257 A CB -0.865 18.106 19.000 -0.048 0.000 0.814 257 A HN 0.377 nan 8.150 nan 0.000 0.446 258 A N -0.914 121.819 122.820 -0.145 0.000 1.902 258 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 258 A C 1.901 179.455 177.584 -0.050 0.000 1.181 258 A CA 1.678 53.618 52.037 -0.161 0.000 0.623 258 A CB -0.727 18.119 19.000 -0.258 0.000 0.818 258 A HN 0.456 nan 8.150 nan 0.000 0.443 259 F N -0.082 119.896 119.950 0.047 0.000 2.146 259 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 259 F C 2.490 178.308 175.800 0.030 0.000 1.096 259 F CA 1.209 59.233 58.000 0.041 0.000 1.275 259 F CB -0.829 38.181 39.000 0.017 0.000 1.008 259 F HN 0.123 nan 8.300 nan 0.000 0.480 260 R N 0.202 120.823 120.500 0.203 0.000 2.091 260 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 260 R C 2.102 178.455 176.300 0.089 0.000 1.136 260 R CA 1.612 57.785 56.100 0.123 0.000 0.959 260 R CB -0.563 29.788 30.300 0.085 0.000 0.856 260 R HN 0.343 nan 8.270 nan 0.000 0.437 261 E N 0.182 120.422 120.200 0.066 0.000 2.049 261 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 261 E C 2.008 178.640 176.600 0.054 0.000 1.007 261 E CA 1.855 58.279 56.400 0.041 0.000 0.809 261 E CB 0.088 29.794 29.700 0.010 0.000 0.749 261 E HN 0.209 nan 8.360 nan 0.000 0.450 262 S N 0.138 115.887 115.700 0.082 0.000 2.368 262 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 262 S C 2.032 176.683 174.600 0.084 0.000 1.029 262 S CA 0.844 59.096 58.200 0.087 0.000 0.988 262 S CB -0.174 63.104 63.200 0.130 0.000 0.838 262 S HN 0.421 nan 8.310 nan 0.000 0.462 263 A N 1.719 124.600 122.820 0.102 0.000 2.024 263 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 263 A C 1.473 179.094 177.584 0.063 0.000 1.164 263 A CA 1.524 53.611 52.037 0.083 0.000 0.643 263 A CB -0.381 18.674 19.000 0.091 0.000 0.806 263 A HN 0.357 nan 8.150 nan 0.000 0.451 264 D N -0.903 119.531 120.400 0.057 0.000 2.339 264 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 264 D C 0.700 177.020 176.300 0.034 0.000 1.050 264 D CA 0.199 54.225 54.000 0.043 0.000 0.856 264 D CB 0.149 40.972 40.800 0.039 0.000 0.922 264 D HN 0.538 nan 8.370 nan 0.000 0.518 265 N N 0.053 118.775 118.700 0.036 0.000 2.431 265 N HA -0.073 4.667 4.740 -0.000 0.000 0.137 265 N C 1.309 176.835 175.510 0.026 0.000 1.797 265 N CA -0.266 52.800 53.050 0.027 0.000 1.247 265 N CB 0.275 38.775 38.487 0.022 0.000 1.489 265 N HN -0.094 nan 8.380 nan 0.000 0.312 266 E N 1.793 122.007 120.200 0.024 0.000 2.333 266 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 266 E C 1.029 177.646 176.600 0.028 0.000 1.010 266 E CA 1.238 57.650 56.400 0.021 0.000 0.841 266 E CB -0.243 29.468 29.700 0.018 0.000 0.757 266 E HN 0.453 nan 8.360 nan 0.000 0.508 267 L N 0.475 121.722 121.223 0.040 0.000 3.014 267 L HA 0.259 4.599 4.340 -0.000 0.000 0.263 267 L C 0.852 177.750 176.870 0.047 0.000 1.207 267 L CA -0.477 54.392 54.840 0.047 0.000 1.017 267 L CB 0.313 42.412 42.059 0.067 0.000 1.360 267 L HN -0.097 nan 8.230 nan 0.000 0.560 268 K N 0.625 121.049 120.400 0.040 0.000 2.448 268 K HA 0.229 4.548 4.320 -0.000 0.000 0.278 268 K C 1.260 177.883 176.600 0.037 0.000 1.009 268 K CA 1.147 57.458 56.287 0.040 0.000 0.995 268 K CB 0.528 33.047 32.500 0.033 0.000 0.917 268 K HN 0.207 nan 8.250 nan 0.000 0.481 269 G N 3.606 112.433 108.800 0.045 0.000 2.253 269 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 269 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 269 G C 0.576 175.507 174.900 0.050 0.000 0.998 269 G CA 0.309 45.437 45.100 0.045 0.000 0.621 269 G HN 0.524 nan 8.290 nan 0.000 0.524 270 I N -0.601 119.998 120.570 0.049 0.000 3.132 270 I HA 0.444 4.614 4.170 -0.000 0.000 0.255 270 I C 1.140 177.296 176.117 0.065 0.000 1.118 270 I CA 0.364 61.695 61.300 0.051 0.000 1.463 270 I CB -0.897 37.127 38.000 0.040 0.000 1.356 270 I HN 0.269 nan 8.210 nan 0.000 0.463 271 L N 0.099 121.360 121.223 0.064 0.000 2.334 271 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 271 L C -0.177 176.728 176.870 0.059 0.000 1.036 271 L CA 0.106 54.982 54.840 0.060 0.000 0.807 271 L CB 1.687 43.786 42.059 0.068 0.000 1.231 271 L HN 0.113 nan 8.230 nan 0.000 0.438 272 S N 2.442 118.168 115.700 0.044 0.000 2.579 272 S HA 0.839 5.309 4.470 -0.000 0.000 0.272 272 S C -1.787 172.838 174.600 0.041 0.000 1.141 272 S CA -0.553 57.684 58.200 0.062 0.000 0.843 272 S CB 1.594 64.850 63.200 0.093 0.000 1.122 272 S HN 0.472 nan 8.310 nan 0.000 0.468 273 V N 2.356 122.312 119.914 0.071 0.000 2.483 273 V HA 0.513 4.633 4.120 -0.000 0.000 0.297 273 V C -0.204 175.953 176.094 0.105 0.000 1.027 273 V CA -0.839 61.506 62.300 0.075 0.000 0.855 273 V CB 0.924 32.809 31.823 0.103 0.000 0.995 273 V HN 0.968 nan 8.190 nan 0.000 0.424 274 C N 4.444 123.825 119.300 0.135 0.000 2.303 274 C HA 0.508 4.968 4.460 -0.000 0.000 0.326 274 C C 0.962 176.037 174.990 0.142 0.000 1.285 274 C CA -0.397 58.722 59.018 0.169 0.000 1.675 274 C CB 0.276 28.200 27.740 0.308 0.000 2.289 274 C HN 0.932 nan 8.230 nan 0.000 0.512 275 D N 2.686 123.148 120.400 0.104 0.000 2.369 275 D HA 0.102 4.742 4.640 -0.000 0.000 0.211 275 D C 0.251 176.597 176.300 0.077 0.000 1.077 275 D CA 0.298 54.350 54.000 0.086 0.000 0.842 275 D CB 0.467 41.306 40.800 0.065 0.000 0.947 275 D HN 0.638 nan 8.370 nan 0.000 0.509 276 E N 1.709 121.956 120.200 0.079 0.000 2.313 276 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 276 E C -2.106 174.538 176.600 0.074 0.000 1.038 276 E CA -1.806 54.623 56.400 0.048 0.000 0.863 276 E CB 1.346 31.047 29.700 0.000 0.000 1.060 276 E HN -0.110 nan 8.360 nan 0.000 0.402 277 P HA 0.117 nan 4.420 nan 0.000 0.214 277 P C -0.703 176.621 177.300 0.040 0.000 1.826 277 P CA 0.132 63.272 63.100 0.066 0.000 0.977 277 P CB -0.165 31.562 31.700 0.045 0.000 1.930 278 L N 0.981 122.229 121.223 0.041 0.000 2.490 278 L HA 0.530 4.870 4.340 -0.000 0.000 0.245 278 L C 1.124 177.979 176.870 -0.024 0.000 1.185 278 L CA -1.020 53.775 54.840 -0.074 0.000 0.813 278 L CB 0.681 42.562 42.059 -0.298 0.000 1.233 278 L HN 0.016 nan 8.230 nan 0.000 0.489 279 V N -3.550 116.258 119.914 -0.177 0.000 3.155 279 V HA 0.382 4.502 4.120 -0.000 0.000 0.313 279 V C 0.850 176.684 176.094 -0.434 0.000 1.162 279 V CA -0.083 62.113 62.300 -0.173 0.000 1.048 279 V CB 1.288 33.065 31.823 -0.077 0.000 1.092 279 V HN 0.890 nan 8.190 nan 0.000 0.447 280 S N 0.797 116.242 115.700 -0.425 0.000 2.372 280 S HA -0.269 4.201 4.470 -0.000 0.000 0.227 280 S C 1.750 176.225 174.600 -0.210 0.000 1.044 280 S CA 2.096 60.068 58.200 -0.380 0.000 1.050 280 S CB -1.000 62.202 63.200 0.003 0.000 0.901 280 S HN 0.966 nan 8.310 nan 0.000 0.447 281 I N 3.215 123.681 120.570 -0.175 0.000 2.315 281 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 281 I C 1.450 177.428 176.117 -0.231 0.000 1.125 281 I CA 1.648 62.851 61.300 -0.161 0.000 1.392 281 I CB -0.476 37.445 38.000 -0.132 0.000 1.065 281 I HN 0.219 nan 8.210 nan 0.000 0.424 282 D N -0.278 119.906 120.400 -0.361 0.000 2.310 282 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 282 D C 1.649 177.544 176.300 -0.676 0.000 0.965 282 D CA 1.229 54.912 54.000 -0.529 0.000 0.879 282 D CB -0.186 40.202 40.800 -0.687 0.000 0.921 282 D HN 0.389 nan 8.370 nan 0.000 0.510 283 F N 0.779 120.538 119.950 -0.319 0.000 2.732 283 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 283 F C 1.142 176.857 175.800 -0.142 0.000 1.110 283 F CA -0.241 57.617 58.000 -0.235 0.000 1.355 283 F CB 0.031 38.856 39.000 -0.291 0.000 1.081 283 F HN -0.423 nan 8.300 nan 0.000 0.565 284 R N -0.717 119.739 120.500 -0.074 0.000 2.570 284 R HA 0.051 4.391 4.340 -0.000 0.000 0.277 284 R C 0.821 177.037 176.300 -0.140 0.000 1.039 284 R CA 0.240 56.290 56.100 -0.082 0.000 1.065 284 R CB 0.288 30.514 30.300 -0.124 0.000 0.964 284 R HN 0.268 nan 8.270 nan 0.000 0.428 285 C N 1.926 121.119 119.300 -0.178 0.000 4.432 285 C HA -0.136 4.324 4.460 -0.000 0.000 0.294 285 C C 0.576 175.433 174.990 -0.222 0.000 1.398 285 C CA 1.035 59.768 59.018 -0.475 0.000 1.988 285 C CB -2.572 24.790 27.740 -0.630 0.000 1.251 285 C HN 0.935 nan 8.230 nan 0.000 0.791 286 T N -2.191 112.401 114.554 0.064 0.000 2.799 286 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 286 T C 0.742 175.630 174.700 0.314 0.000 0.973 286 T CA -0.284 61.910 62.100 0.158 0.000 1.035 286 T CB 1.395 70.379 68.868 0.193 0.000 0.932 286 T HN 0.298 nan 8.240 nan 0.000 0.469 287 D N 1.179 121.748 120.400 0.282 0.000 2.312 287 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 287 D C 1.407 177.815 176.300 0.179 0.000 0.964 287 D CA 0.549 54.716 54.000 0.277 0.000 0.877 287 D CB -0.175 40.754 40.800 0.215 0.000 0.924 287 D HN 0.645 nan 8.370 nan 0.000 0.515 288 V N -0.625 119.390 119.914 0.168 0.000 3.003 288 V HA 0.162 4.282 4.120 -0.000 0.000 0.305 288 V C 1.230 177.417 176.094 0.154 0.000 1.078 288 V CA -0.418 61.963 62.300 0.135 0.000 1.083 288 V CB 1.447 33.346 31.823 0.125 0.000 1.039 288 V HN -0.113 nan 8.190 nan 0.000 0.481 289 S N 1.094 116.866 115.700 0.120 0.000 2.528 289 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 289 S C 0.767 175.440 174.600 0.122 0.000 0.985 289 S CA 0.589 58.866 58.200 0.128 0.000 0.914 289 S CB -0.032 63.216 63.200 0.080 0.000 0.776 289 S HN 1.055 nan 8.310 nan 0.000 0.526 290 S N 0.665 116.434 115.700 0.114 0.000 2.584 290 S HA 0.461 4.931 4.470 -0.000 0.000 0.280 290 S C -1.468 173.160 174.600 0.046 0.000 1.162 290 S CA -0.508 57.746 58.200 0.090 0.000 0.951 290 S CB 1.471 64.735 63.200 0.107 0.000 1.108 290 S HN 0.113 nan 8.310 nan 0.000 0.464 291 T N 5.476 120.040 114.554 0.017 0.000 2.833 291 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 291 T C -0.122 174.506 174.700 -0.121 0.000 1.015 291 T CA -0.534 61.562 62.100 -0.006 0.000 0.963 291 T CB 0.353 69.270 68.868 0.081 0.000 0.955 291 T HN 0.521 nan 8.240 nan 0.000 0.449 292 I N 2.945 123.390 120.570 -0.210 0.000 2.588 292 I HA 0.123 4.293 4.170 -0.000 0.000 0.283 292 I C 0.841 176.906 176.117 -0.087 0.000 1.119 292 I CA -0.208 60.901 61.300 -0.318 0.000 1.419 292 I CB 0.432 38.179 38.000 -0.421 0.000 1.394 292 I HN 0.644 nan 8.210 nan 0.000 0.562 293 D N 4.919 125.264 120.400 -0.091 0.000 2.524 293 D HA 0.057 4.697 4.640 -0.000 0.000 0.222 293 D C 1.399 177.722 176.300 0.038 0.000 1.142 293 D CA -0.040 54.002 54.000 0.070 0.000 0.973 293 D CB 0.789 41.648 40.800 0.099 0.000 1.025 293 D HN 0.636 nan 8.370 nan 0.000 0.519 294 S N 1.632 117.371 115.700 0.065 0.000 2.381 294 S HA -0.315 4.155 4.470 -0.000 0.000 0.230 294 S C 1.924 176.562 174.600 0.063 0.000 1.052 294 S CA 1.858 60.102 58.200 0.073 0.000 1.068 294 S CB -0.567 62.686 63.200 0.088 0.000 0.918 294 S HN 0.415 nan 8.310 nan 0.000 0.448 295 S N 1.656 117.398 115.700 0.071 0.000 2.507 295 S HA 0.146 4.616 4.470 -0.000 0.000 0.235 295 S C 1.642 176.270 174.600 0.046 0.000 0.988 295 S CA 0.898 59.134 58.200 0.061 0.000 0.944 295 S CB -0.731 62.511 63.200 0.069 0.000 0.762 295 S HN 0.605 nan 8.310 nan 0.000 0.526 296 L N 0.826 122.070 121.223 0.034 0.000 2.513 296 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 296 L C 0.594 177.461 176.870 -0.004 0.000 1.096 296 L CA 0.024 54.868 54.840 0.007 0.000 0.857 296 L CB -0.796 41.250 42.059 -0.021 0.000 1.026 296 L HN 0.168 nan 8.230 nan 0.000 0.469 297 T N 2.939 117.496 114.554 0.006 0.000 2.866 297 T HA 0.112 4.462 4.350 -0.000 0.000 0.293 297 T C 0.087 174.793 174.700 0.009 0.000 1.005 297 T CA 0.852 62.959 62.100 0.013 0.000 1.162 297 T CB 0.178 69.071 68.868 0.042 0.000 0.968 297 T HN 0.075 nan 8.240 nan 0.000 0.530 298 M N 2.566 122.166 119.600 -0.000 0.000 2.619 298 M HA 0.613 5.093 4.480 -0.000 0.000 0.297 298 M C -1.132 175.160 176.300 -0.013 0.000 1.229 298 M CA -1.125 54.175 55.300 -0.000 0.000 0.860 298 M CB 2.668 35.267 32.600 -0.001 0.000 1.741 298 M HN 0.195 nan 8.290 nan 0.000 0.462 299 V N 2.357 122.267 119.914 -0.007 0.000 2.524 299 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 299 V C -1.065 175.026 176.094 -0.005 0.000 1.035 299 V CA -0.500 61.788 62.300 -0.020 0.000 0.867 299 V CB 1.958 33.766 31.823 -0.025 0.000 1.004 299 V HN 0.796 nan 8.190 nan 0.000 0.426 300 M N 2.979 122.573 119.600 -0.010 0.000 2.336 300 M HA 0.674 5.154 4.480 -0.000 0.000 0.342 300 M C 0.977 177.274 176.300 -0.005 0.000 1.128 300 M CA 0.413 55.710 55.300 -0.005 0.000 1.016 300 M CB 1.323 33.920 32.600 -0.005 0.000 1.665 300 M HN 0.942 nan 8.290 nan 0.000 0.445 301 G N 2.509 111.308 108.800 -0.002 0.000 2.361 301 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.294 301 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.294 301 G C 0.398 175.298 174.900 0.000 0.000 1.004 301 G CA 0.681 45.780 45.100 -0.001 0.000 0.870 301 G HN 0.954 nan 8.290 nan 0.000 0.510 302 D N -1.324 119.077 120.400 0.002 0.000 2.614 302 D HA -0.254 4.386 4.640 -0.000 0.000 0.182 302 D C 0.987 177.278 176.300 -0.015 0.000 1.067 302 D CA 2.159 56.163 54.000 0.007 0.000 1.053 302 D CB -1.120 39.691 40.800 0.017 0.000 1.117 302 D HN 0.813 nan 8.370 nan 0.000 0.438 303 D N -0.344 120.044 120.400 -0.019 0.000 2.520 303 D HA 0.135 4.775 4.640 -0.000 0.000 0.223 303 D C 0.653 176.934 176.300 -0.033 0.000 1.186 303 D CA -0.223 53.759 54.000 -0.030 0.000 0.821 303 D CB -0.261 40.535 40.800 -0.006 0.000 1.072 303 D HN 0.229 nan 8.370 nan 0.000 0.518 304 M N 2.187 121.771 119.600 -0.027 0.000 2.080 304 M HA 0.362 4.842 4.480 -0.000 0.000 0.350 304 M C -1.492 174.790 176.300 -0.030 0.000 1.143 304 M CA -0.558 54.731 55.300 -0.020 0.000 1.064 304 M CB 1.095 33.690 32.600 -0.009 0.000 1.429 304 M HN -0.285 nan 8.290 nan 0.000 0.418 305 V N 5.385 125.279 119.914 -0.034 0.000 2.439 305 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 305 V C -0.154 175.944 176.094 0.007 0.000 1.039 305 V CA -0.622 61.656 62.300 -0.037 0.000 0.913 305 V CB 1.503 33.282 31.823 -0.072 0.000 0.983 305 V HN 0.707 nan 8.190 nan 0.000 0.460 306 K N 3.874 124.278 120.400 0.005 0.000 2.323 306 K HA 0.747 5.067 4.320 -0.000 0.000 0.259 306 K C -1.720 174.888 176.600 0.014 0.000 0.947 306 K CA -0.427 55.868 56.287 0.013 0.000 0.819 306 K CB 1.932 34.430 32.500 -0.004 0.000 1.109 306 K HN 0.513 nan 8.250 nan 0.000 0.429 307 V N 5.169 125.094 119.914 0.017 0.000 2.709 307 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 307 V C -0.863 175.138 176.094 -0.155 0.000 1.062 307 V CA -1.011 61.256 62.300 -0.055 0.000 0.901 307 V CB 1.771 33.571 31.823 -0.038 0.000 1.003 307 V HN 0.662 nan 8.190 nan 0.000 0.425 308 I N 3.660 124.078 120.570 -0.253 0.000 2.406 308 I HA 0.801 4.971 4.170 -0.000 0.000 0.290 308 I C 0.242 176.060 176.117 -0.498 0.000 0.999 308 I CA -0.242 60.851 61.300 -0.345 0.000 1.124 308 I CB 1.712 39.508 38.000 -0.339 0.000 1.289 308 I HN 0.778 nan 8.210 nan 0.000 0.441 309 A N 5.791 128.302 122.820 -0.516 0.000 2.393 309 A HA 0.798 5.118 4.320 -0.000 0.000 0.306 309 A C -1.651 175.732 177.584 -0.336 0.000 1.050 309 A CA -0.549 51.199 52.037 -0.481 0.000 0.724 309 A CB 0.651 19.325 19.000 -0.543 0.000 1.248 309 A HN 0.614 nan 8.150 nan 0.000 0.424 310 W N 0.514 121.655 121.300 -0.265 0.000 2.415 310 W HA 0.671 5.331 4.660 -0.000 0.000 0.355 310 W C -0.484 176.074 176.519 0.065 0.000 1.161 310 W CA 0.241 57.434 57.345 -0.254 0.000 1.315 310 W CB 1.101 29.997 29.460 -0.940 0.000 1.261 310 W HN 0.723 nan 8.180 nan 0.000 0.636 311 Y N -1.066 119.308 120.300 0.123 0.000 2.465 311 Y HA 0.206 4.756 4.550 -0.000 0.000 0.323 311 Y C -1.235 174.733 175.900 0.114 0.000 1.191 311 Y CA -2.217 55.948 58.100 0.107 0.000 1.082 311 Y CB 0.390 38.898 38.460 0.080 0.000 1.334 311 Y HN 0.381 nan 8.280 nan 0.000 0.449 312 D N 4.089 124.610 120.400 0.203 0.000 2.435 312 D HA 0.032 4.672 4.640 -0.000 0.000 0.230 312 D C 0.666 177.063 176.300 0.162 0.000 1.215 312 D CA 0.136 54.212 54.000 0.128 0.000 0.947 312 D CB 0.419 41.353 40.800 0.223 0.000 1.048 312 D HN 0.819 nan 8.370 nan 0.000 0.512 313 N N 3.182 121.880 118.700 -0.004 0.000 2.334 313 N HA -0.222 4.518 4.740 -0.000 0.000 0.187 313 N C 0.788 176.407 175.510 0.183 0.000 1.016 313 N CA 1.125 54.243 53.050 0.113 0.000 0.879 313 N CB 0.109 38.562 38.487 -0.056 0.000 0.965 313 N HN 0.566 nan 8.380 nan 0.000 0.438 314 E N -0.241 120.062 120.200 0.171 0.000 2.052 314 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 314 E C 1.727 178.476 176.600 0.249 0.000 0.958 314 E CA -0.056 56.463 56.400 0.199 0.000 0.835 314 E CB -0.315 29.481 29.700 0.161 0.000 0.811 314 E HN 0.291 nan 8.360 nan 0.000 0.462 315 W N 1.953 123.303 121.300 0.084 0.000 2.354 315 W HA -0.124 4.536 4.660 -0.000 0.000 0.315 315 W C 2.055 178.633 176.519 0.098 0.000 1.206 315 W CA 2.087 59.472 57.345 0.067 0.000 1.290 315 W CB -0.497 28.981 29.460 0.030 0.000 1.152 315 W HN 0.152 nan 8.180 nan 0.000 0.489 316 G N -0.317 108.672 108.800 0.315 0.000 2.491 316 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.218 316 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.218 316 G C 1.318 176.297 174.900 0.131 0.000 1.180 316 G CA 1.363 46.600 45.100 0.229 0.000 0.774 316 G HN 0.393 nan 8.290 nan 0.000 0.562 317 Y N 2.158 122.504 120.300 0.078 0.000 2.097 317 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 317 Y C 3.184 179.076 175.900 -0.014 0.000 1.152 317 Y CA 1.875 60.004 58.100 0.048 0.000 1.136 317 Y CB -0.477 38.033 38.460 0.083 0.000 0.975 317 Y HN 0.239 nan 8.280 nan 0.000 0.498 318 S N 0.256 115.918 115.700 -0.064 0.000 2.374 318 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 318 S C 1.846 176.288 174.600 -0.263 0.000 1.037 318 S CA 1.504 59.602 58.200 -0.171 0.000 1.024 318 S CB -0.362 62.724 63.200 -0.190 0.000 0.861 318 S HN 0.551 nan 8.310 nan 0.000 0.456 319 Q N 0.540 120.133 119.800 -0.344 0.000 2.124 319 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 319 Q C 2.269 178.154 176.000 -0.191 0.000 0.977 319 Q CA 0.932 56.561 55.803 -0.291 0.000 0.850 319 Q CB -0.258 28.336 28.738 -0.239 0.000 0.901 319 Q HN 0.374 nan 8.270 nan 0.000 0.429 320 R N 0.040 120.419 120.500 -0.203 0.000 2.092 320 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 320 R C 2.347 178.500 176.300 -0.245 0.000 1.119 320 R CA 0.573 56.554 56.100 -0.198 0.000 0.970 320 R CB -0.962 29.216 30.300 -0.204 0.000 0.864 320 R HN 0.139 nan 8.270 nan 0.000 0.440 321 V N 0.589 120.303 119.914 -0.333 0.000 2.295 321 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 321 V C 2.556 178.623 176.094 -0.044 0.000 1.049 321 V CA 1.538 63.691 62.300 -0.245 0.000 1.024 321 V CB -0.495 31.188 31.823 -0.233 0.000 0.648 321 V HN 0.008 nan 8.190 nan 0.000 0.447 322 V N 0.359 120.296 119.914 0.038 0.000 2.332 322 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 322 V C 2.277 178.352 176.094 -0.033 0.000 1.055 322 V CA 2.224 64.563 62.300 0.065 0.000 1.038 322 V CB -0.738 31.003 31.823 -0.135 0.000 0.651 322 V HN 0.594 nan 8.190 nan 0.000 0.450 323 D N -0.257 120.093 120.400 -0.083 0.000 2.117 323 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 323 D C 1.983 178.215 176.300 -0.113 0.000 0.987 323 D CA 1.062 55.008 54.000 -0.090 0.000 0.829 323 D CB -0.213 40.534 40.800 -0.088 0.000 0.961 323 D HN 0.355 nan 8.370 nan 0.000 0.460 324 L N 1.027 122.170 121.223 -0.134 0.000 2.093 324 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 324 L C 2.143 178.889 176.870 -0.206 0.000 1.085 324 L CA 1.458 56.184 54.840 -0.188 0.000 0.755 324 L CB -0.754 41.201 42.059 -0.173 0.000 0.904 324 L HN -0.053 nan 8.230 nan 0.000 0.435 325 A N -0.846 121.900 122.820 -0.123 0.000 1.902 325 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 325 A C 1.959 179.494 177.584 -0.081 0.000 1.181 325 A CA 1.855 53.839 52.037 -0.088 0.000 0.623 325 A CB -0.886 18.126 19.000 0.019 0.000 0.818 325 A HN 0.495 nan 8.150 nan 0.000 0.443 326 D N -0.053 120.305 120.400 -0.069 0.000 2.149 326 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 326 D C 1.724 177.971 176.300 -0.088 0.000 0.990 326 D CA 1.201 55.163 54.000 -0.064 0.000 0.839 326 D CB -0.233 40.531 40.800 -0.061 0.000 0.948 326 D HN 0.548 nan 8.370 nan 0.000 0.460 327 I N -0.157 120.327 120.570 -0.143 0.000 2.202 327 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 327 I C 2.219 178.236 176.117 -0.167 0.000 1.091 327 I CA 0.510 61.707 61.300 -0.172 0.000 1.368 327 I CB -0.235 37.602 38.000 -0.272 0.000 1.058 327 I HN -0.070 nan 8.210 nan 0.000 0.410 328 V N 1.325 121.087 119.914 -0.253 0.000 2.324 328 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 328 V C 2.729 178.839 176.094 0.027 0.000 1.060 328 V CA 2.173 64.407 62.300 -0.110 0.000 1.042 328 V CB -1.049 30.707 31.823 -0.113 0.000 0.650 328 V HN 0.517 nan 8.190 nan 0.000 0.450 329 A N 0.220 123.030 122.820 -0.016 0.000 1.873 329 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 329 A C 1.961 179.540 177.584 -0.008 0.000 1.186 329 A CA 1.671 53.710 52.037 0.003 0.000 0.616 329 A CB -0.644 18.354 19.000 -0.004 0.000 0.823 329 A HN 0.591 nan 8.150 nan 0.000 0.442 330 N N 0.141 118.825 118.700 -0.027 0.000 2.585 330 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 330 N C -0.143 175.331 175.510 -0.060 0.000 1.102 330 N CA 0.769 53.799 53.050 -0.032 0.000 0.920 330 N CB 0.049 38.512 38.487 -0.040 0.000 0.963 330 N HN 0.216 nan 8.380 nan 0.000 0.447 331 K N 1.037 121.380 120.400 -0.095 0.000 2.901 331 K HA 0.047 4.367 4.320 -0.000 0.000 0.199 331 K C -0.805 175.496 176.600 -0.499 0.000 1.140 331 K CA -0.679 55.429 56.287 -0.298 0.000 1.030 331 K CB -0.564 31.786 32.500 -0.250 0.000 1.437 331 K HN 0.206 nan 8.250 nan 0.000 0.552 332 W N 1.105 122.294 121.300 -0.185 0.000 3.077 332 W HA -0.309 4.351 4.660 -0.000 0.000 0.278 332 W C -0.080 176.200 176.519 -0.399 0.000 0.671 332 W CA 0.103 57.298 57.345 -0.251 0.000 0.459 332 W CB -1.716 27.609 29.460 -0.225 0.000 2.857 332 W HN 0.653 nan 8.180 nan 0.000 0.416 333 Q N 0.000 119.875 119.800 0.125 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.881 55.803 0.129 0.000 1.022 333 Q CB 0.000 28.823 28.738 0.142 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481