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 3gzg_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAPVTVFAAA SLKESMDEAA TAYEKATGTP VRVSYAASSA LARQIEQGAP DATA SEQUENCE ADVFLSADLE WMDYLQQHGL VLPAQRHNLL GNTLVLVAPA SSKLRVDPRA DATA SEQUENCE PGAIAKALGE NGRLAVGQTA SVPAGSYAAA ALRKLGQWDS VSNRLAESES DATA SEQUENCE VRAALMLVSR GEAPLGIVYG SDARADAKVR VVATFPDDSH DAIVYPVAAL DATA SEQUENCE KNSNNPATAA FVSWLGSKPA KAIFARRGFS LK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 3 A N 5.362 128.178 122.820 -0.008 0.000 2.524 3 A HA 0.559 4.879 4.320 0.000 0.000 0.250 3 A C -1.918 175.655 177.584 -0.020 0.000 1.078 3 A CA -0.686 51.343 52.037 -0.014 0.000 0.761 3 A CB -0.367 18.624 19.000 -0.014 0.000 1.012 3 A HN 0.484 nan 8.150 nan 0.000 0.500 4 P HA 0.199 nan 4.420 nan 0.000 0.274 4 P C -0.392 176.862 177.300 -0.077 0.000 1.231 4 P CA -0.223 62.849 63.100 -0.046 0.000 0.790 4 P CB 0.679 32.351 31.700 -0.047 0.000 0.951 5 V N 2.451 122.287 119.914 -0.129 0.000 2.508 5 V HA 0.091 4.211 4.120 0.000 0.000 0.281 5 V C 0.883 176.841 176.094 -0.228 0.000 1.041 5 V CA 0.448 62.626 62.300 -0.203 0.000 1.016 5 V CB 0.124 31.732 31.823 -0.358 0.000 0.984 5 V HN 0.543 nan 8.190 nan 0.000 0.478 6 T N 5.539 119.993 114.554 -0.167 0.000 2.738 6 T HA 0.416 4.766 4.350 0.000 0.000 0.298 6 T C -0.158 174.468 174.700 -0.122 0.000 0.962 6 T CA -0.178 61.855 62.100 -0.111 0.000 0.972 6 T CB 0.857 69.680 68.868 -0.076 0.000 0.928 6 T HN 0.381 nan 8.240 nan 0.000 0.474 7 V N 5.207 125.079 119.914 -0.071 0.000 2.417 7 V HA 0.457 4.577 4.120 0.000 0.000 0.291 7 V C -0.649 175.598 176.094 0.254 0.000 1.024 7 V CA -0.910 61.383 62.300 -0.010 0.000 0.861 7 V CB 0.980 32.719 31.823 -0.139 0.000 0.985 7 V HN 0.674 nan 8.190 nan 0.000 0.436 8 F N 3.629 123.578 119.950 -0.003 0.000 2.385 8 F HA 0.762 5.289 4.527 0.000 0.000 0.360 8 F C 0.517 176.388 175.800 0.118 0.000 1.122 8 F CA -1.250 56.777 58.000 0.044 0.000 1.090 8 F CB 1.397 40.484 39.000 0.144 0.000 1.150 8 F HN 0.541 nan 8.300 nan 0.000 0.472 9 A N 2.615 125.501 122.820 0.110 0.000 2.355 9 A HA 0.813 5.133 4.320 0.000 0.000 0.317 9 A C -0.321 177.411 177.584 0.248 0.000 1.094 9 A CA -0.719 51.400 52.037 0.136 0.000 0.764 9 A CB 0.889 19.950 19.000 0.102 0.000 1.230 9 A HN 0.911 nan 8.150 nan 0.000 0.448 10 A N 1.127 124.095 122.820 0.246 0.000 2.609 10 A HA 0.390 4.710 4.320 0.000 0.000 0.232 10 A C 1.624 179.439 177.584 0.386 0.000 1.041 10 A CA 0.605 52.816 52.037 0.290 0.000 0.753 10 A CB -0.322 18.864 19.000 0.309 0.000 0.966 10 A HN 2.243 nan 8.150 nan 0.000 0.510 11 A N 2.179 125.186 122.820 0.312 0.000 1.948 11 A HA -0.147 4.173 4.320 0.000 0.000 0.220 11 A C 2.309 180.038 177.584 0.240 0.000 1.177 11 A CA 2.489 54.684 52.037 0.263 0.000 0.636 11 A CB -1.137 17.968 19.000 0.174 0.000 0.815 11 A HN 1.823 nan 8.150 nan 0.000 0.449 12 S N -0.458 115.459 115.700 0.362 0.000 2.547 12 S HA 0.068 4.538 4.470 0.000 0.000 0.235 12 S C 1.215 176.058 174.600 0.404 0.000 0.980 12 S CA 1.025 59.475 58.200 0.416 0.000 0.941 12 S CB -0.470 63.113 63.200 0.639 0.000 0.763 12 S HN 0.466 nan 8.310 nan 0.000 0.532 13 L N 0.342 121.768 121.223 0.338 0.000 2.611 13 L HA 0.287 4.627 4.340 0.000 0.000 0.229 13 L C 2.169 179.141 176.870 0.170 0.000 1.137 13 L CA -0.116 54.887 54.840 0.273 0.000 0.901 13 L CB -0.164 42.060 42.059 0.275 0.000 1.098 13 L HN 0.189 nan 8.230 nan 0.000 0.456 14 K N 1.581 121.886 120.400 -0.158 0.000 2.000 14 K HA -0.253 4.067 4.320 0.000 0.000 0.218 14 K C 1.724 178.173 176.600 -0.252 0.000 1.053 14 K CA 2.144 58.011 56.287 -0.701 0.000 0.946 14 K CB 0.025 32.185 32.500 -0.566 0.000 0.723 14 K HN 0.178 nan 8.250 nan 0.000 0.446 15 E N -0.088 120.070 120.200 -0.071 0.000 2.107 15 E HA -0.080 4.270 4.350 0.000 0.000 0.191 15 E C 2.049 178.654 176.600 0.009 0.000 0.982 15 E CA 1.416 57.808 56.400 -0.013 0.000 0.809 15 E CB -0.208 29.498 29.700 0.010 0.000 0.756 15 E HN 0.554 nan 8.360 nan 0.000 0.459 16 S N 0.320 116.037 115.700 0.028 0.000 2.355 16 S HA -0.163 4.307 4.470 0.000 0.000 0.222 16 S C 2.018 176.536 174.600 -0.137 0.000 1.031 16 S CA 1.139 59.245 58.200 -0.155 0.000 0.993 16 S CB -0.241 62.822 63.200 -0.227 0.000 0.859 16 S HN 0.103 nan 8.310 nan 0.000 0.453 17 M N 2.315 122.004 119.600 0.147 0.000 2.319 17 M HA 0.059 4.539 4.480 0.000 0.000 0.265 17 M C 1.002 177.472 176.300 0.284 0.000 1.068 17 M CA 1.166 56.652 55.300 0.310 0.000 1.118 17 M CB -0.862 32.017 32.600 0.464 0.000 1.395 17 M HN 0.145 nan 8.290 nan 0.000 0.435 18 D N -0.128 120.419 120.400 0.245 0.000 2.117 18 D HA -0.192 4.448 4.640 0.000 0.000 0.197 18 D C 1.889 178.263 176.300 0.123 0.000 0.987 18 D CA 1.425 55.539 54.000 0.190 0.000 0.829 18 D CB -0.200 40.676 40.800 0.126 0.000 0.961 18 D HN 0.593 nan 8.370 nan 0.000 0.460 19 E N 0.203 120.445 120.200 0.070 0.000 2.106 19 E HA -0.118 4.232 4.350 0.000 0.000 0.192 19 E C 1.940 178.607 176.600 0.111 0.000 0.984 19 E CA 0.941 57.371 56.400 0.050 0.000 0.806 19 E CB 0.037 29.727 29.700 -0.017 0.000 0.750 19 E HN 0.164 nan 8.360 nan 0.000 0.458 20 A N 1.277 124.177 122.820 0.134 0.000 1.898 20 A HA -0.077 4.243 4.320 0.000 0.000 0.216 20 A C 2.428 180.238 177.584 0.377 0.000 1.181 20 A CA 1.692 53.944 52.037 0.358 0.000 0.620 20 A CB -0.845 18.397 19.000 0.404 0.000 0.819 20 A HN 0.414 nan 8.150 nan 0.000 0.442 21 A N -0.818 122.177 122.820 0.292 0.000 1.892 21 A HA -0.153 4.167 4.320 0.000 0.000 0.218 21 A C 2.321 179.983 177.584 0.130 0.000 1.188 21 A CA 2.506 54.660 52.037 0.194 0.000 0.631 21 A CB -1.385 17.681 19.000 0.110 0.000 0.822 21 A HN 0.441 nan 8.150 nan 0.000 0.447 22 T N 0.084 114.704 114.554 0.111 0.000 2.746 22 T HA 0.023 4.373 4.350 0.000 0.000 0.267 22 T C 2.202 176.935 174.700 0.054 0.000 1.039 22 T CA 1.569 63.710 62.100 0.069 0.000 1.142 22 T CB -0.416 68.490 68.868 0.064 0.000 0.866 22 T HN 0.607 nan 8.240 nan 0.000 0.444 23 A N 0.239 123.121 122.820 0.104 0.000 1.930 23 A HA -0.036 4.284 4.320 0.000 0.000 0.217 23 A C 2.082 179.620 177.584 -0.076 0.000 1.175 23 A CA 1.214 53.323 52.037 0.119 0.000 0.627 23 A CB -0.894 18.305 19.000 0.332 0.000 0.815 23 A HN 0.570 nan 8.150 nan 0.000 0.443 24 Y N 0.473 120.504 120.300 -0.449 0.000 2.163 24 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 24 Y C 2.343 178.012 175.900 -0.384 0.000 1.136 24 Y CA 2.176 59.763 58.100 -0.855 0.000 1.147 24 Y CB -0.229 37.785 38.460 -0.742 0.000 0.987 24 Y HN 0.498 nan 8.280 nan 0.000 0.509 25 E N 0.246 120.362 120.200 -0.141 0.000 2.110 25 E HA -0.261 4.089 4.350 0.000 0.000 0.193 25 E C 2.278 178.778 176.600 -0.166 0.000 0.988 25 E CA 1.262 57.577 56.400 -0.142 0.000 0.804 25 E CB -0.186 29.495 29.700 -0.032 0.000 0.745 25 E HN 0.468 nan 8.360 nan 0.000 0.458 26 K N 0.068 120.396 120.400 -0.120 0.000 2.063 26 K HA -0.166 4.154 4.320 0.000 0.000 0.208 26 K C 1.966 178.491 176.600 -0.125 0.000 1.048 26 K CA 1.369 57.605 56.287 -0.085 0.000 0.928 26 K CB -0.170 32.313 32.500 -0.030 0.000 0.713 26 K HN 0.153 nan 8.250 nan 0.000 0.442 27 A N 0.095 122.796 122.820 -0.199 0.000 1.970 27 A HA -0.081 4.239 4.320 0.000 0.000 0.216 27 A C 1.993 179.419 177.584 -0.264 0.000 1.170 27 A CA 1.870 53.792 52.037 -0.193 0.000 0.645 27 A CB -0.405 18.492 19.000 -0.171 0.000 0.816 27 A HN 0.607 nan 8.150 nan 0.000 0.447 28 T N -6.224 108.074 114.554 -0.427 0.000 2.971 28 T HA 0.425 4.775 4.350 0.000 0.000 0.252 28 T C 1.454 176.012 174.700 -0.236 0.000 1.022 28 T CA 1.105 62.969 62.100 -0.393 0.000 0.980 28 T CB 0.394 68.846 68.868 -0.694 0.000 1.044 28 T HN 1.647 nan 8.240 nan 0.000 0.501 29 G N 1.232 109.911 108.800 -0.202 0.000 2.179 29 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 29 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 29 G C 0.185 175.034 174.900 -0.086 0.000 0.977 29 G CA 0.361 45.393 45.100 -0.114 0.000 0.641 29 G HN 0.737 nan 8.290 nan 0.000 0.533 30 T N 4.138 118.629 114.554 -0.105 0.000 2.744 30 T HA 0.548 4.898 4.350 0.000 0.000 0.291 30 T C -1.971 172.748 174.700 0.031 0.000 0.957 30 T CA -0.756 61.340 62.100 -0.008 0.000 1.002 30 T CB 2.418 71.336 68.868 0.083 0.000 0.919 30 T HN 0.211 nan 8.240 nan 0.000 0.468 31 P HA 0.301 nan 4.420 nan 0.000 0.272 31 P C -0.956 176.330 177.300 -0.023 0.000 1.223 31 P CA -0.380 62.721 63.100 0.001 0.000 0.784 31 P CB 0.803 32.495 31.700 -0.012 0.000 0.923 32 V N 3.256 123.137 119.914 -0.055 0.000 2.531 32 V HA 0.418 4.538 4.120 0.000 0.000 0.301 32 V C 0.363 176.386 176.094 -0.118 0.000 1.034 32 V CA -0.642 61.551 62.300 -0.178 0.000 0.865 32 V CB 1.779 33.424 31.823 -0.296 0.000 0.995 32 V HN 0.508 nan 8.190 nan 0.000 0.424 33 R N 3.538 123.961 120.500 -0.127 0.000 2.310 33 R HA 0.731 5.071 4.340 0.000 0.000 0.324 33 R C -1.500 174.745 176.300 -0.092 0.000 0.955 33 R CA -0.347 55.711 56.100 -0.071 0.000 0.830 33 R CB 1.656 31.933 30.300 -0.039 0.000 1.154 33 R HN 0.569 nan 8.270 nan 0.000 0.458 34 V N 3.090 122.940 119.914 -0.106 0.000 2.435 34 V HA 0.380 4.500 4.120 0.000 0.000 0.290 34 V C -0.181 175.704 176.094 -0.349 0.000 1.030 34 V CA -0.647 61.503 62.300 -0.250 0.000 0.881 34 V CB 1.772 33.391 31.823 -0.339 0.000 0.983 34 V HN 0.749 nan 8.190 nan 0.000 0.445 35 S N 3.702 119.170 115.700 -0.386 0.000 2.451 35 S HA 0.738 5.208 4.470 0.000 0.000 0.301 35 S C -1.115 173.142 174.600 -0.571 0.000 1.116 35 S CA -0.385 57.558 58.200 -0.428 0.000 1.093 35 S CB 0.772 63.639 63.200 -0.556 0.000 1.017 35 S HN 0.546 nan 8.310 nan 0.000 0.482 36 Y N 1.170 121.419 120.300 -0.084 0.000 2.409 36 Y HA 0.783 5.333 4.550 0.000 0.000 0.339 36 Y C 0.378 176.237 175.900 -0.069 0.000 1.033 36 Y CA -0.593 57.489 58.100 -0.031 0.000 1.094 36 Y CB 1.686 40.159 38.460 0.022 0.000 1.210 36 Y HN 0.848 nan 8.280 nan 0.000 0.456 37 A N 0.836 123.728 122.820 0.120 0.000 2.515 37 A HA 0.771 5.091 4.320 0.000 0.000 0.292 37 A C -1.264 176.352 177.584 0.053 0.000 1.065 37 A CA -0.594 51.462 52.037 0.032 0.000 0.641 37 A CB -0.176 18.776 19.000 -0.080 0.000 1.306 37 A HN 1.091 nan 8.150 nan 0.000 0.441 38 A N 0.379 123.199 122.820 0.000 0.000 2.555 38 A HA 0.439 4.759 4.320 0.000 0.000 0.233 38 A C 1.329 178.873 177.584 -0.067 0.000 1.060 38 A CA 0.743 52.767 52.037 -0.022 0.000 0.759 38 A CB -0.348 18.601 19.000 -0.087 0.000 0.995 38 A HN 1.563 nan 8.150 nan 0.000 0.506 39 S N 1.154 116.832 115.700 -0.036 0.000 2.382 39 S HA -0.192 4.278 4.470 0.000 0.000 0.228 39 S C 2.321 176.689 174.600 -0.387 0.000 1.027 39 S CA 1.661 59.877 58.200 0.027 0.000 0.991 39 S CB -0.479 62.799 63.200 0.130 0.000 0.823 39 S HN 1.079 nan 8.310 nan 0.000 0.469 40 S N 2.899 118.009 115.700 -0.984 0.000 2.353 40 S HA -0.139 4.331 4.470 0.000 0.000 0.222 40 S C 2.136 176.117 174.600 -1.033 0.000 1.035 40 S CA 1.056 58.123 58.200 -1.888 0.000 1.025 40 S CB -0.916 61.538 63.200 -1.243 0.000 0.902 40 S HN 0.557 nan 8.310 nan 0.000 0.440 41 A N 2.199 124.698 122.820 -0.535 0.000 1.883 41 A HA 0.070 4.390 4.320 0.000 0.000 0.217 41 A C 2.382 179.807 177.584 -0.266 0.000 1.186 41 A CA 1.608 53.448 52.037 -0.328 0.000 0.624 41 A CB -0.954 17.922 19.000 -0.207 0.000 0.822 41 A HN 0.528 nan 8.150 nan 0.000 0.444 42 L N -0.861 120.240 121.223 -0.204 0.000 2.046 42 L HA -0.180 4.160 4.340 0.000 0.000 0.208 42 L C 3.110 179.866 176.870 -0.190 0.000 1.077 42 L CA 1.098 55.892 54.840 -0.077 0.000 0.747 42 L CB -0.643 41.520 42.059 0.173 0.000 0.896 42 L HN 0.430 nan 8.230 nan 0.000 0.432 43 A N 0.189 122.762 122.820 -0.412 0.000 1.877 43 A HA -0.199 4.121 4.320 0.000 0.000 0.216 43 A C 2.417 179.927 177.584 -0.124 0.000 1.186 43 A CA 1.495 53.288 52.037 -0.405 0.000 0.620 43 A CB -0.482 18.470 19.000 -0.079 0.000 0.822 43 A HN 0.309 nan 8.150 nan 0.000 0.443 44 R N -0.614 119.753 120.500 -0.221 0.000 2.081 44 R HA -0.169 4.171 4.340 0.000 0.000 0.235 44 R C 2.491 178.770 176.300 -0.035 0.000 1.131 44 R CA 1.766 57.816 56.100 -0.083 0.000 0.960 44 R CB -0.401 29.790 30.300 -0.182 0.000 0.856 44 R HN 0.701 nan 8.270 nan 0.000 0.436 45 Q N 0.362 120.133 119.800 -0.049 0.000 2.084 45 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 45 Q C 2.177 178.207 176.000 0.050 0.000 0.978 45 Q CA 1.381 57.200 55.803 0.027 0.000 0.844 45 Q CB -0.155 28.625 28.738 0.069 0.000 0.898 45 Q HN 0.379 nan 8.270 nan 0.000 0.426 46 I N 0.745 121.322 120.570 0.012 0.000 2.179 46 I HA -0.252 3.918 4.170 0.000 0.000 0.242 46 I C 2.613 178.686 176.117 -0.074 0.000 1.088 46 I CA 0.989 62.236 61.300 -0.090 0.000 1.357 46 I CB -0.297 37.567 38.000 -0.227 0.000 1.051 46 I HN 0.253 nan 8.210 nan 0.000 0.409 47 E N 1.175 121.345 120.200 -0.049 0.000 2.160 47 E HA -0.259 4.091 4.350 0.000 0.000 0.195 47 E C 1.792 178.361 176.600 -0.053 0.000 0.991 47 E CA 1.473 57.825 56.400 -0.081 0.000 0.810 47 E CB -0.008 29.630 29.700 -0.102 0.000 0.742 47 E HN 0.592 nan 8.360 nan 0.000 0.466 48 Q N -1.267 118.521 119.800 -0.020 0.000 2.365 48 Q HA 0.140 4.480 4.340 0.000 0.000 0.203 48 Q C 0.748 176.742 176.000 -0.009 0.000 0.929 48 Q CA 0.431 56.229 55.803 -0.008 0.000 0.948 48 Q CB 0.628 29.367 28.738 0.003 0.000 1.043 48 Q HN 0.431 nan 8.270 nan 0.000 0.505 49 G N 0.288 109.074 108.800 -0.022 0.000 2.163 49 G HA2 -0.233 3.727 3.960 0.000 0.000 0.213 49 G HA3 -0.233 3.727 3.960 0.000 0.000 0.213 49 G C 0.196 175.081 174.900 -0.025 0.000 0.991 49 G CA -0.256 44.828 45.100 -0.027 0.000 0.653 49 G HN 0.479 nan 8.290 nan 0.000 0.518 50 A N 1.171 123.989 122.820 -0.004 0.000 2.546 50 A HA 0.539 4.859 4.320 0.000 0.000 0.243 50 A C -1.006 176.526 177.584 -0.087 0.000 1.063 50 A CA 0.022 52.078 52.037 0.032 0.000 0.757 50 A CB 0.125 19.249 19.000 0.206 0.000 0.991 50 A HN 0.310 nan 8.150 nan 0.000 0.503 51 P HA 0.348 nan 4.420 nan 0.000 0.238 51 P C -0.385 176.765 177.300 -0.250 0.000 1.794 51 P CA 0.311 63.334 63.100 -0.129 0.000 1.088 51 P CB 0.188 31.852 31.700 -0.060 0.000 1.923 52 A N 2.411 124.946 122.820 -0.476 0.000 2.306 52 A HA 0.458 4.778 4.320 0.000 0.000 0.330 52 A C 0.775 178.148 177.584 -0.353 0.000 1.146 52 A CA -0.494 51.127 52.037 -0.694 0.000 0.827 52 A CB 0.797 18.934 19.000 -1.438 0.000 1.178 52 A HN 0.235 nan 8.150 nan 0.000 0.490 53 D N -0.187 120.058 120.400 -0.257 0.000 2.379 53 D HA 0.188 4.828 4.640 0.000 0.000 0.218 53 D C -0.159 176.093 176.300 -0.079 0.000 1.006 53 D CA 1.143 55.060 54.000 -0.138 0.000 0.893 53 D CB 0.743 41.474 40.800 -0.114 0.000 1.019 53 D HN 0.224 nan 8.370 nan 0.000 0.503 54 V N 1.229 121.101 119.914 -0.071 0.000 2.760 54 V HA 0.369 4.489 4.120 0.000 0.000 0.309 54 V C -1.377 174.802 176.094 0.142 0.000 1.077 54 V CA -0.972 61.358 62.300 0.049 0.000 0.910 54 V CB 2.913 34.795 31.823 0.098 0.000 1.008 54 V HN -0.077 nan 8.190 nan 0.000 0.424 55 F N 5.321 125.275 119.950 0.007 0.000 2.529 55 F HA 0.861 5.388 4.527 0.000 0.000 0.320 55 F C -1.399 174.451 175.800 0.083 0.000 1.118 55 F CA -1.384 56.653 58.000 0.063 0.000 0.915 55 F CB 1.712 40.747 39.000 0.058 0.000 1.161 55 F HN 0.300 nan 8.300 nan 0.000 0.445 56 L N 4.907 125.872 121.223 -0.430 0.000 2.376 56 L HA 0.502 4.843 4.340 0.000 0.000 0.275 56 L C -0.187 176.241 176.870 -0.736 0.000 0.987 56 L CA -0.319 54.240 54.840 -0.468 0.000 0.828 56 L CB 1.765 43.754 42.059 -0.116 0.000 1.249 56 L HN 0.629 nan 8.230 nan 0.000 0.409 57 S N 1.459 116.706 115.700 -0.755 0.000 2.608 57 S HA 0.726 5.196 4.470 0.000 0.000 0.291 57 S C 0.874 175.349 174.600 -0.207 0.000 1.146 57 S CA 0.000 57.923 58.200 -0.461 0.000 1.043 57 S CB 1.695 64.729 63.200 -0.278 0.000 1.037 57 S HN 0.680 nan 8.310 nan 0.000 0.520 58 A N 2.293 124.994 122.820 -0.198 0.000 2.278 58 A HA 0.307 4.627 4.320 0.000 0.000 0.212 58 A C 0.077 177.500 177.584 -0.269 0.000 1.213 58 A CA 0.334 51.994 52.037 -0.628 0.000 0.840 58 A CB -0.590 18.235 19.000 -0.292 0.000 0.866 58 A HN 0.886 nan 8.150 nan 0.000 0.489 59 D N -2.988 117.379 120.400 -0.055 0.000 2.615 59 D HA 0.281 4.921 4.640 0.000 0.000 0.267 59 D C 0.357 176.688 176.300 0.053 0.000 1.236 59 D CA -0.703 53.325 54.000 0.046 0.000 0.839 59 D CB 0.042 40.813 40.800 -0.048 0.000 1.380 59 D HN -0.112 nan 8.370 nan 0.000 0.433 60 L N 0.034 121.283 121.223 0.044 0.000 2.093 60 L HA -0.045 4.295 4.340 0.000 0.000 0.208 60 L C 2.214 179.102 176.870 0.029 0.000 1.085 60 L CA 1.167 56.031 54.840 0.041 0.000 0.755 60 L CB -0.371 41.706 42.059 0.030 0.000 0.904 60 L HN 0.525 nan 8.230 nan 0.000 0.435 61 E N -0.477 119.689 120.200 -0.057 0.000 2.085 61 E HA -0.255 4.096 4.350 0.000 0.000 0.194 61 E C 2.025 178.499 176.600 -0.211 0.000 0.994 61 E CA 1.757 58.037 56.400 -0.200 0.000 0.801 61 E CB -0.158 29.319 29.700 -0.372 0.000 0.743 61 E HN 0.492 nan 8.360 nan 0.000 0.453 62 W N -0.228 121.142 121.300 0.117 0.000 2.584 62 W HA -0.042 4.618 4.660 0.000 0.000 0.264 62 W C 2.233 178.986 176.519 0.389 0.000 1.264 62 W CA 0.101 57.576 57.345 0.217 0.000 1.306 62 W CB -0.011 29.583 29.460 0.223 0.000 1.110 62 W HN 0.142 nan 8.180 nan 0.000 0.606 63 M N 0.559 120.455 119.600 0.493 0.000 2.156 63 M HA -0.131 4.349 4.480 0.000 0.000 0.264 63 M C 1.395 177.859 176.300 0.273 0.000 1.067 63 M CA 1.899 57.453 55.300 0.424 0.000 1.131 63 M CB -0.704 32.040 32.600 0.240 0.000 1.368 63 M HN -0.250 nan 8.290 nan 0.000 0.416 64 D N -0.799 119.705 120.400 0.173 0.000 2.116 64 D HA -0.247 4.393 4.640 0.000 0.000 0.193 64 D C 1.864 178.251 176.300 0.146 0.000 0.998 64 D CA 1.645 55.709 54.000 0.106 0.000 0.836 64 D CB -0.738 40.081 40.800 0.032 0.000 0.951 64 D HN 0.528 nan 8.370 nan 0.000 0.449 65 Y N 1.348 121.679 120.300 0.051 0.000 2.081 65 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 65 Y C 2.243 178.292 175.900 0.247 0.000 1.163 65 Y CA 1.555 59.728 58.100 0.121 0.000 1.135 65 Y CB -0.431 38.083 38.460 0.090 0.000 0.970 65 Y HN -0.046 nan 8.280 nan 0.000 0.498 66 L N -0.093 121.293 121.223 0.272 0.000 2.093 66 L HA -0.237 4.103 4.340 0.000 0.000 0.208 66 L C 2.650 179.570 176.870 0.084 0.000 1.085 66 L CA 1.772 56.684 54.840 0.121 0.000 0.755 66 L CB -0.700 41.446 42.059 0.144 0.000 0.904 66 L HN 0.344 nan 8.230 nan 0.000 0.435 67 Q N 0.185 120.044 119.800 0.098 0.000 2.050 67 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 67 Q C 2.207 178.209 176.000 0.004 0.000 0.980 67 Q CA 1.657 57.492 55.803 0.053 0.000 0.840 67 Q CB 0.036 28.808 28.738 0.057 0.000 0.898 67 Q HN 0.529 nan 8.270 nan 0.000 0.424 68 Q N -0.928 118.859 119.800 -0.022 0.000 2.226 68 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 68 Q C 1.022 176.877 176.000 -0.241 0.000 0.975 68 Q CA 1.252 56.980 55.803 -0.126 0.000 0.866 68 Q CB 0.063 28.707 28.738 -0.158 0.000 0.915 68 Q HN 0.548 nan 8.270 nan 0.000 0.440 69 H N -1.266 117.695 119.070 -0.182 0.000 2.533 69 H HA 0.196 4.752 4.556 0.000 0.000 0.271 69 H C 0.962 176.227 175.328 -0.105 0.000 1.000 69 H CA 0.546 56.488 56.048 -0.177 0.000 1.149 69 H CB 0.405 30.002 29.762 -0.275 0.000 1.375 69 H HN 0.399 nan 8.280 nan 0.000 0.582 70 G N 0.535 109.336 108.800 0.002 0.000 2.153 70 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 70 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 70 G C 0.865 175.769 174.900 0.008 0.000 0.994 70 G CA 0.635 45.734 45.100 -0.002 0.000 0.698 70 G HN 0.464 nan 8.290 nan 0.000 0.521 71 L N -1.004 120.229 121.223 0.017 0.000 2.513 71 L HA 0.339 4.679 4.340 0.000 0.000 0.222 71 L C 0.676 177.556 176.870 0.017 0.000 1.096 71 L CA 0.294 55.137 54.840 0.004 0.000 0.857 71 L CB 0.510 42.560 42.059 -0.016 0.000 1.026 71 L HN 0.139 nan 8.230 nan 0.000 0.469 72 V N 1.125 121.062 119.914 0.037 0.000 2.531 72 V HA 0.355 4.475 4.120 0.000 0.000 0.301 72 V C -0.208 175.910 176.094 0.041 0.000 1.034 72 V CA -0.560 61.772 62.300 0.052 0.000 0.865 72 V CB 2.443 34.323 31.823 0.094 0.000 0.995 72 V HN 0.014 nan 8.190 nan 0.000 0.424 73 L N 7.086 128.331 121.223 0.036 0.000 2.312 73 L HA 0.403 4.744 4.340 0.000 0.000 0.281 73 L C -1.061 175.832 176.870 0.039 0.000 1.070 73 L CA -1.642 53.217 54.840 0.031 0.000 0.805 73 L CB 1.841 43.916 42.059 0.026 0.000 1.174 73 L HN 0.427 nan 8.230 nan 0.000 0.434 74 P HA -0.227 nan 4.420 nan 0.000 0.216 74 P C 1.174 178.506 177.300 0.054 0.000 1.150 74 P CA 1.419 64.544 63.100 0.042 0.000 0.843 74 P CB 0.233 31.952 31.700 0.031 0.000 0.787 75 A N -0.144 122.705 122.820 0.050 0.000 2.070 75 A HA -0.174 4.146 4.320 0.000 0.000 0.220 75 A C 2.050 179.688 177.584 0.089 0.000 1.159 75 A CA 1.288 53.361 52.037 0.060 0.000 0.656 75 A CB -1.038 17.988 19.000 0.044 0.000 0.800 75 A HN 0.288 nan 8.150 nan 0.000 0.453 76 Q N -0.862 118.985 119.800 0.078 0.000 2.247 76 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 76 Q C 0.221 176.249 176.000 0.047 0.000 0.872 76 Q CA -0.185 55.667 55.803 0.082 0.000 0.951 76 Q CB 0.288 29.061 28.738 0.057 0.000 1.099 76 Q HN 0.773 nan 8.270 nan 0.000 0.501 77 R N 0.760 121.291 120.500 0.053 0.000 2.711 77 R HA 0.457 4.797 4.340 0.000 0.000 0.284 77 R C -0.940 175.370 176.300 0.017 0.000 0.968 77 R CA -0.569 55.506 56.100 -0.042 0.000 0.924 77 R CB 1.188 31.494 30.300 0.011 0.000 1.162 77 R HN -0.000 nan 8.270 nan 0.000 0.465 78 H N -0.116 118.959 119.070 0.008 0.000 3.003 78 H HA 0.306 4.862 4.556 0.000 0.000 0.327 78 H C -1.302 174.015 175.328 -0.020 0.000 1.353 78 H CA -1.169 54.876 56.048 -0.006 0.000 1.142 78 H CB 0.715 30.468 29.762 -0.017 0.000 1.864 78 H HN 0.516 nan 8.280 nan 0.000 0.529 79 N N 0.676 119.453 118.700 0.128 0.000 2.520 79 N HA 0.122 4.862 4.740 0.000 0.000 0.273 79 N C 0.536 176.078 175.510 0.054 0.000 1.155 79 N CA -0.335 52.750 53.050 0.058 0.000 0.967 79 N CB 2.137 40.657 38.487 0.055 0.000 1.092 79 N HN 0.557 nan 8.380 nan 0.000 0.457 80 L N 2.252 123.462 121.223 -0.021 0.000 2.586 80 L HA 0.444 4.784 4.340 0.000 0.000 0.204 80 L C -0.406 176.363 176.870 -0.168 0.000 1.053 80 L CA 0.901 55.673 54.840 -0.113 0.000 0.856 80 L CB 0.289 42.202 42.059 -0.243 0.000 1.192 80 L HN 0.417 nan 8.230 nan 0.000 0.484 81 L N -1.076 120.071 121.223 -0.127 0.000 2.376 81 L HA 0.780 5.120 4.340 0.000 0.000 0.258 81 L C -0.347 176.599 176.870 0.126 0.000 1.013 81 L CA -0.590 54.176 54.840 -0.123 0.000 0.822 81 L CB 1.800 43.559 42.059 -0.499 0.000 1.388 81 L HN 0.015 nan 8.230 nan 0.000 0.413 82 G N -0.247 108.642 108.800 0.148 0.000 2.630 82 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 82 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 82 G C -1.660 173.363 174.900 0.206 0.000 1.285 82 G CA -0.309 44.905 45.100 0.190 0.000 0.958 82 G HN 0.440 nan 8.290 nan 0.000 0.479 83 N N -1.623 117.150 118.700 0.121 0.000 2.853 83 N HA 0.656 5.396 4.740 0.000 0.000 0.258 83 N C -0.526 175.006 175.510 0.036 0.000 1.444 83 N CA -0.252 52.819 53.050 0.036 0.000 0.837 83 N CB 2.325 40.783 38.487 -0.049 0.000 1.489 83 N HN 0.756 nan 8.380 nan 0.000 0.529 84 T N -1.502 113.086 114.554 0.057 0.000 2.950 84 T HA 0.686 5.036 4.350 0.000 0.000 0.288 84 T C -0.605 174.178 174.700 0.139 0.000 1.035 84 T CA -0.632 61.534 62.100 0.111 0.000 1.028 84 T CB 1.500 70.429 68.868 0.102 0.000 1.109 84 T HN 0.246 nan 8.240 nan 0.000 0.514 85 L N 2.550 123.851 121.223 0.130 0.000 2.296 85 L HA 0.714 5.054 4.340 0.000 0.000 0.286 85 L C -0.563 176.484 176.870 0.295 0.000 1.023 85 L CA -0.592 54.292 54.840 0.075 0.000 0.812 85 L CB 1.349 43.251 42.059 -0.262 0.000 1.223 85 L HN 0.822 nan 8.230 nan 0.000 0.421 86 V N 2.732 122.795 119.914 0.249 0.000 2.914 86 V HA 0.629 4.750 4.120 0.000 0.000 0.314 86 V C -0.868 175.412 176.094 0.310 0.000 1.084 86 V CA -1.067 61.386 62.300 0.255 0.000 0.963 86 V CB 1.860 33.749 31.823 0.110 0.000 1.025 86 V HN 0.679 nan 8.190 nan 0.000 0.432 87 L N 4.801 126.138 121.223 0.189 0.000 2.264 87 L HA 0.763 5.103 4.340 0.000 0.000 0.289 87 L C -0.074 176.828 176.870 0.053 0.000 1.044 87 L CA 0.072 55.001 54.840 0.148 0.000 0.807 87 L CB 1.206 43.236 42.059 -0.048 0.000 1.192 87 L HN 0.903 nan 8.230 nan 0.000 0.425 88 V N 2.619 122.568 119.914 0.058 0.000 2.919 88 V HA 1.063 5.183 4.120 0.000 0.000 0.316 88 V C -0.170 175.935 176.094 0.019 0.000 1.077 88 V CA -0.197 62.119 62.300 0.027 0.000 0.977 88 V CB 1.182 33.020 31.823 0.024 0.000 1.039 88 V HN 1.032 nan 8.190 nan 0.000 0.441 89 A N 2.766 125.591 122.820 0.008 0.000 2.532 89 A HA 1.015 5.335 4.320 0.000 0.000 0.290 89 A C -3.107 174.478 177.584 0.002 0.000 1.143 89 A CA -2.159 49.881 52.037 0.005 0.000 0.728 89 A CB 1.649 20.649 19.000 -0.000 0.000 1.317 89 A HN 0.727 nan 8.150 nan 0.000 0.414 90 P HA 0.179 nan 4.420 nan 0.000 0.267 90 P C 0.862 178.161 177.300 -0.001 0.000 1.200 90 P CA 0.864 63.964 63.100 -0.000 0.000 0.772 90 P CB 0.727 32.426 31.700 -0.001 0.000 0.855 91 A N 2.929 125.748 122.820 -0.001 0.000 1.986 91 A HA -0.215 4.105 4.320 0.000 0.000 0.220 91 A C 1.998 179.581 177.584 -0.003 0.000 1.171 91 A CA 2.448 54.483 52.037 -0.002 0.000 0.640 91 A CB -1.515 17.484 19.000 -0.002 0.000 0.811 91 A HN 0.610 nan 8.150 nan 0.000 0.451 92 S N -1.074 114.625 115.700 -0.003 0.000 2.558 92 S HA 0.146 4.616 4.470 0.000 0.000 0.217 92 S C 0.978 175.576 174.600 -0.004 0.000 0.975 92 S CA 0.567 58.765 58.200 -0.003 0.000 0.912 92 S CB -0.571 62.627 63.200 -0.003 0.000 0.776 92 S HN 0.488 nan 8.310 nan 0.000 0.526 93 S N 1.355 117.053 115.700 -0.004 0.000 2.562 93 S HA 0.235 4.705 4.470 0.000 0.000 0.281 93 S C 0.706 175.302 174.600 -0.006 0.000 1.333 93 S CA -0.446 57.752 58.200 -0.005 0.000 1.052 93 S CB 0.366 63.564 63.200 -0.004 0.000 0.884 93 S HN 0.299 nan 8.310 nan 0.000 0.506 94 K N 3.488 123.884 120.400 -0.007 0.000 2.372 94 K HA 0.262 4.582 4.320 0.000 0.000 0.200 94 K C 0.026 176.621 176.600 -0.009 0.000 1.022 94 K CA -0.066 56.217 56.287 -0.008 0.000 1.125 94 K CB -0.234 32.262 32.500 -0.007 0.000 0.855 94 K HN 0.598 nan 8.250 nan 0.000 0.524 95 L N 2.648 123.865 121.223 -0.010 0.000 2.525 95 L HA -0.021 4.319 4.340 0.000 0.000 0.278 95 L C 0.371 177.231 176.870 -0.016 0.000 1.218 95 L CA 0.434 55.267 54.840 -0.012 0.000 0.878 95 L CB 0.193 42.246 42.059 -0.011 0.000 1.127 95 L HN -0.148 nan 8.230 nan 0.000 0.492 96 R N 3.576 124.065 120.500 -0.018 0.000 2.439 96 R HA 0.619 4.959 4.340 0.000 0.000 0.310 96 R C -1.231 175.052 176.300 -0.028 0.000 0.955 96 R CA -0.684 55.402 56.100 -0.023 0.000 0.853 96 R CB 1.728 32.016 30.300 -0.020 0.000 1.171 96 R HN 0.293 nan 8.270 nan 0.000 0.449 97 V N 2.140 122.030 119.914 -0.040 0.000 2.623 97 V HA 0.198 4.318 4.120 0.000 0.000 0.304 97 V C -0.674 175.377 176.094 -0.071 0.000 1.054 97 V CA -0.954 61.318 62.300 -0.047 0.000 0.882 97 V CB 2.521 34.316 31.823 -0.046 0.000 1.002 97 V HN 0.542 nan 8.190 nan 0.000 0.424 98 D N 6.227 126.591 120.400 -0.059 0.000 2.359 98 D HA 0.412 5.052 4.640 0.000 0.000 0.230 98 D C -1.748 174.505 176.300 -0.077 0.000 1.118 98 D CA -2.122 51.835 54.000 -0.072 0.000 0.844 98 D CB 2.470 43.244 40.800 -0.043 0.000 1.059 98 D HN 0.181 nan 8.370 nan 0.000 0.493 99 P HA -0.016 nan 4.420 nan 0.000 0.222 99 P C 1.100 178.398 177.300 -0.002 0.000 1.147 99 P CA 0.725 63.753 63.100 -0.119 0.000 0.790 99 P CB 0.324 31.789 31.700 -0.392 0.000 0.780 100 R N -0.333 120.161 120.500 -0.011 0.000 2.189 100 R HA 0.135 4.475 4.340 0.000 0.000 0.218 100 R C 0.927 177.242 176.300 0.025 0.000 1.074 100 R CA 0.294 56.409 56.100 0.026 0.000 0.991 100 R CB -0.454 29.855 30.300 0.015 0.000 0.883 100 R HN 0.109 nan 8.270 nan 0.000 0.457 101 A N 2.928 125.755 122.820 0.010 0.000 2.451 101 A HA 0.245 4.565 4.320 0.000 0.000 0.266 101 A C -2.196 175.402 177.584 0.022 0.000 1.119 101 A CA -1.420 50.624 52.037 0.012 0.000 0.786 101 A CB 0.011 19.011 19.000 0.001 0.000 1.061 101 A HN -0.062 nan 8.150 nan 0.000 0.503 102 P HA 0.150 nan 4.420 nan 0.000 0.260 102 P C 1.129 178.442 177.300 0.022 0.000 1.185 102 P CA 2.072 65.190 63.100 0.029 0.000 0.763 102 P CB 0.487 32.202 31.700 0.026 0.000 0.776 103 G N 3.328 112.144 108.800 0.027 0.000 2.184 103 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 103 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 103 G C 1.160 176.067 174.900 0.013 0.000 0.975 103 G CA 0.438 45.548 45.100 0.017 0.000 0.642 103 G HN 0.651 nan 8.290 nan 0.000 0.536 104 A N -0.027 122.802 122.820 0.015 0.000 1.898 104 A HA 0.302 4.622 4.320 0.000 0.000 0.216 104 A C 2.351 179.940 177.584 0.008 0.000 1.181 104 A CA 1.757 53.798 52.037 0.006 0.000 0.620 104 A CB -0.284 18.715 19.000 -0.002 0.000 0.819 104 A HN 0.733 nan 8.150 nan 0.000 0.442 105 I N -0.211 120.373 120.570 0.023 0.000 2.179 105 I HA -0.272 3.898 4.170 0.000 0.000 0.242 105 I C 2.984 179.110 176.117 0.016 0.000 1.088 105 I CA 1.069 62.389 61.300 0.032 0.000 1.357 105 I CB -0.349 37.697 38.000 0.078 0.000 1.051 105 I HN 0.351 nan 8.210 nan 0.000 0.409 106 A N 0.606 123.431 122.820 0.009 0.000 1.877 106 A HA -0.253 4.067 4.320 0.000 0.000 0.216 106 A C 2.425 180.003 177.584 -0.009 0.000 1.186 106 A CA 1.748 53.779 52.037 -0.009 0.000 0.620 106 A CB -0.538 18.451 19.000 -0.017 0.000 0.822 106 A HN 0.301 nan 8.150 nan 0.000 0.443 107 K N -0.086 120.312 120.400 -0.005 0.000 2.097 107 K HA -0.074 4.246 4.320 0.000 0.000 0.206 107 K C 1.977 178.573 176.600 -0.006 0.000 1.049 107 K CA 1.244 57.527 56.287 -0.006 0.000 0.933 107 K CB -0.322 32.175 32.500 -0.004 0.000 0.717 107 K HN 0.367 nan 8.250 nan 0.000 0.442 108 A N 1.183 124.001 122.820 -0.004 0.000 2.172 108 A HA -0.033 4.287 4.320 0.000 0.000 0.216 108 A C 1.935 179.516 177.584 -0.005 0.000 1.154 108 A CA 0.671 52.706 52.037 -0.004 0.000 0.701 108 A CB -0.365 18.633 19.000 -0.003 0.000 0.789 108 A HN 0.309 nan 8.150 nan 0.000 0.465 109 L N -1.210 120.009 121.223 -0.006 0.000 2.465 109 L HA 0.136 4.476 4.340 0.000 0.000 0.224 109 L C 1.678 178.541 176.870 -0.011 0.000 1.145 109 L CA 0.335 55.169 54.840 -0.010 0.000 0.834 109 L CB -1.165 40.884 42.059 -0.016 0.000 0.944 109 L HN 0.611 nan 8.230 nan 0.000 0.451 110 G N 0.872 109.666 108.800 -0.010 0.000 2.601 110 G HA2 -0.344 3.616 3.960 0.000 0.000 0.252 110 G HA3 -0.344 3.616 3.960 0.000 0.000 0.252 110 G C 0.431 175.324 174.900 -0.012 0.000 1.294 110 G CA 0.422 45.515 45.100 -0.010 0.000 0.912 110 G HN 0.345 nan 8.290 nan 0.000 0.574 111 E N 0.183 120.376 120.200 -0.011 0.000 2.047 111 E HA -0.013 4.337 4.350 0.000 0.000 0.191 111 E C 1.781 178.372 176.600 -0.015 0.000 0.987 111 E CA 1.497 57.890 56.400 -0.012 0.000 0.799 111 E CB -0.013 29.681 29.700 -0.010 0.000 0.752 111 E HN 0.376 nan 8.360 nan 0.000 0.449 112 N N -0.306 118.385 118.700 -0.015 0.000 2.143 112 N HA 0.099 4.839 4.740 0.000 0.000 0.229 112 N C 0.029 175.529 175.510 -0.017 0.000 1.294 112 N CA 0.203 53.243 53.050 -0.016 0.000 0.883 112 N CB 1.327 39.806 38.487 -0.014 0.000 1.148 112 N HN 0.031 nan 8.380 nan 0.000 0.511 113 G N 0.700 109.490 108.800 -0.016 0.000 2.594 113 G HA2 0.311 4.271 3.960 0.000 0.000 0.243 113 G HA3 0.311 4.271 3.960 0.000 0.000 0.243 113 G C 0.055 174.943 174.900 -0.021 0.000 1.229 113 G CA -0.154 44.937 45.100 -0.015 0.000 0.843 113 G HN 0.081 nan 8.290 nan 0.000 0.578 114 R N -0.317 120.172 120.500 -0.019 0.000 2.803 114 R HA 0.388 4.728 4.340 0.000 0.000 0.276 114 R C -1.185 175.105 176.300 -0.018 0.000 0.978 114 R CA -1.046 55.038 56.100 -0.025 0.000 0.939 114 R CB 2.123 32.407 30.300 -0.026 0.000 1.179 114 R HN 0.377 nan 8.270 nan 0.000 0.472 115 L N 2.013 123.222 121.223 -0.022 0.000 2.261 115 L HA 0.365 4.705 4.340 0.000 0.000 0.289 115 L C -0.399 176.468 176.870 -0.004 0.000 1.059 115 L CA 0.070 54.906 54.840 -0.006 0.000 0.816 115 L CB 0.981 43.038 42.059 -0.004 0.000 1.191 115 L HN 0.759 nan 8.230 nan 0.000 0.431 116 A N 5.961 128.783 122.820 0.003 0.000 2.444 116 A HA 0.561 4.881 4.320 0.000 0.000 0.273 116 A C -0.279 177.305 177.584 -0.001 0.000 1.136 116 A CA 0.215 52.252 52.037 -0.001 0.000 0.799 116 A CB -0.210 18.790 19.000 -0.001 0.000 1.081 116 A HN 1.075 nan 8.150 nan 0.000 0.509 117 V N 0.499 120.412 119.914 -0.002 0.000 3.078 117 V HA 0.921 5.041 4.120 0.000 0.000 0.311 117 V C 0.440 176.529 176.094 -0.008 0.000 1.138 117 V CA -0.403 61.893 62.300 -0.007 0.000 1.007 117 V CB 1.100 32.936 31.823 0.021 0.000 1.045 117 V HN 1.352 nan 8.190 nan 0.000 0.432 118 G N 1.208 109.993 108.800 -0.025 0.000 2.491 118 G HA2 0.294 4.254 3.960 0.000 0.000 0.238 118 G HA3 0.294 4.254 3.960 0.000 0.000 0.238 118 G C -0.014 174.894 174.900 0.013 0.000 1.277 118 G CA -0.117 44.976 45.100 -0.011 0.000 0.851 118 G HN 1.018 nan 8.290 nan 0.000 0.573 119 Q N 0.164 119.974 119.800 0.016 0.000 2.262 119 Q HA -0.065 4.275 4.340 0.000 0.000 0.298 119 Q C 1.715 177.743 176.000 0.046 0.000 1.083 119 Q CA 0.948 56.770 55.803 0.032 0.000 0.962 119 Q CB 0.551 29.301 28.738 0.019 0.000 1.104 119 Q HN 0.729 nan 8.270 nan 0.000 0.376 120 T N 0.740 115.340 114.554 0.076 0.000 2.985 120 T HA 0.014 4.364 4.350 0.000 0.000 0.266 120 T C 1.605 176.321 174.700 0.026 0.000 1.076 120 T CA 0.776 62.917 62.100 0.069 0.000 1.135 120 T CB 0.025 68.993 68.868 0.167 0.000 0.890 120 T HN 0.534 nan 8.240 nan 0.000 0.480 121 A N 1.202 124.050 122.820 0.046 0.000 1.929 121 A HA 0.150 4.470 4.320 0.000 0.000 0.216 121 A C 2.452 180.081 177.584 0.075 0.000 1.176 121 A CA 1.606 53.664 52.037 0.035 0.000 0.628 121 A CB -0.411 18.618 19.000 0.048 0.000 0.816 121 A HN 0.540 nan 8.150 nan 0.000 0.444 122 S N -1.975 113.792 115.700 0.112 0.000 2.727 122 S HA 0.194 4.664 4.470 0.000 0.000 0.249 122 S C 0.297 175.025 174.600 0.214 0.000 1.079 122 S CA -0.149 58.196 58.200 0.242 0.000 0.912 122 S CB 0.372 63.684 63.200 0.186 0.000 0.861 122 S HN 0.131 nan 8.310 nan 0.000 0.484 123 V N 4.825 124.783 119.914 0.073 0.000 2.479 123 V HA 0.130 4.250 4.120 0.000 0.000 0.281 123 V C -1.603 174.529 176.094 0.063 0.000 1.031 123 V CA -1.181 61.140 62.300 0.036 0.000 1.038 123 V CB 0.793 32.622 31.823 0.010 0.000 0.981 123 V HN 0.168 nan 8.190 nan 0.000 0.478 124 P HA -0.230 nan 4.420 nan 0.000 0.216 124 P C 1.520 178.855 177.300 0.058 0.000 1.154 124 P CA 2.014 65.129 63.100 0.025 0.000 0.865 124 P CB 0.208 32.001 31.700 0.156 0.000 0.789 125 A N -0.615 122.304 122.820 0.165 0.000 1.969 125 A HA -0.047 4.273 4.320 0.000 0.000 0.218 125 A C 2.452 180.008 177.584 -0.047 0.000 1.169 125 A CA 1.926 53.955 52.037 -0.015 0.000 0.635 125 A CB -1.751 17.017 19.000 -0.388 0.000 0.810 125 A HN 0.293 nan 8.150 nan 0.000 0.445 126 G N 0.002 108.786 108.800 -0.026 0.000 2.402 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 126 G C 1.961 176.843 174.900 -0.031 0.000 1.162 126 G CA 1.619 46.711 45.100 -0.013 0.000 0.777 126 G HN 0.799 nan 8.290 nan 0.000 0.539 127 S N -0.164 115.489 115.700 -0.077 0.000 2.387 127 S HA -0.050 4.420 4.470 0.000 0.000 0.226 127 S C 2.132 176.643 174.600 -0.148 0.000 1.026 127 S CA 0.965 59.079 58.200 -0.143 0.000 0.972 127 S CB -0.602 62.489 63.200 -0.180 0.000 0.814 127 S HN 0.358 nan 8.310 nan 0.000 0.477 128 Y N 2.539 122.793 120.300 -0.077 0.000 2.181 128 Y HA 0.107 4.657 4.550 0.000 0.000 0.288 128 Y C 3.020 178.791 175.900 -0.215 0.000 1.146 128 Y CA 0.399 58.421 58.100 -0.130 0.000 1.164 128 Y CB -1.126 37.219 38.460 -0.191 0.000 0.982 128 Y HN 0.386 nan 8.280 nan 0.000 0.515 129 A N 0.140 122.915 122.820 -0.076 0.000 1.877 129 A HA -0.145 4.175 4.320 0.000 0.000 0.216 129 A C 2.474 180.005 177.584 -0.088 0.000 1.186 129 A CA 2.022 53.942 52.037 -0.194 0.000 0.620 129 A CB -1.291 17.626 19.000 -0.137 0.000 0.822 129 A HN 0.399 nan 8.150 nan 0.000 0.443 130 A N -0.294 122.501 122.820 -0.042 0.000 1.933 130 A HA 0.188 4.508 4.320 0.000 0.000 0.218 130 A C 2.481 179.942 177.584 -0.205 0.000 1.175 130 A CA 2.009 53.964 52.037 -0.137 0.000 0.628 130 A CB -0.941 17.809 19.000 -0.416 0.000 0.814 130 A HN 1.041 nan 8.150 nan 0.000 0.444 131 A N -0.060 122.679 122.820 -0.135 0.000 1.902 131 A HA 0.164 4.484 4.320 0.000 0.000 0.217 131 A C 2.510 180.093 177.584 -0.002 0.000 1.181 131 A CA 2.068 54.060 52.037 -0.075 0.000 0.623 131 A CB -1.016 17.988 19.000 0.006 0.000 0.818 131 A HN 1.023 nan 8.150 nan 0.000 0.443 132 A N -0.273 122.553 122.820 0.009 0.000 1.877 132 A HA -0.040 4.280 4.320 0.000 0.000 0.216 132 A C 2.188 179.824 177.584 0.087 0.000 1.186 132 A CA 1.521 53.579 52.037 0.036 0.000 0.620 132 A CB -0.632 18.247 19.000 -0.203 0.000 0.822 132 A HN 0.465 nan 8.150 nan 0.000 0.443 133 L N -1.106 120.165 121.223 0.080 0.000 2.046 133 L HA -0.193 4.147 4.340 0.000 0.000 0.208 133 L C 2.910 179.920 176.870 0.233 0.000 1.077 133 L CA 1.480 56.458 54.840 0.230 0.000 0.747 133 L CB -0.470 41.820 42.059 0.384 0.000 0.896 133 L HN 0.352 nan 8.230 nan 0.000 0.432 134 R N 0.115 120.695 120.500 0.134 0.000 2.073 134 R HA -0.213 4.127 4.340 0.000 0.000 0.234 134 R C 2.339 178.683 176.300 0.072 0.000 1.134 134 R CA 1.559 57.701 56.100 0.069 0.000 0.952 134 R CB -0.309 29.910 30.300 -0.135 0.000 0.850 134 R HN 0.089 nan 8.270 nan 0.000 0.433 135 K N 1.284 121.719 120.400 0.058 0.000 2.103 135 K HA -0.102 4.218 4.320 0.000 0.000 0.207 135 K C 1.593 178.246 176.600 0.088 0.000 1.048 135 K CA 1.362 57.686 56.287 0.062 0.000 0.930 135 K CB -0.148 32.390 32.500 0.065 0.000 0.716 135 K HN 0.140 nan 8.250 nan 0.000 0.444 136 L N -0.570 120.729 121.223 0.127 0.000 2.612 136 L HA 0.208 4.548 4.340 0.000 0.000 0.230 136 L C 0.979 177.921 176.870 0.121 0.000 1.140 136 L CA 0.311 55.231 54.840 0.134 0.000 0.896 136 L CB -0.278 41.894 42.059 0.189 0.000 1.065 136 L HN 0.562 nan 8.230 nan 0.000 0.447 137 G N 0.103 108.976 108.800 0.122 0.000 2.179 137 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 137 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 137 G C 0.787 175.767 174.900 0.133 0.000 1.010 137 G CA 0.248 45.417 45.100 0.116 0.000 0.736 137 G HN 0.381 nan 8.290 nan 0.000 0.513 138 Q N -1.339 118.563 119.800 0.171 0.000 2.247 138 Q HA 0.153 4.493 4.340 0.000 0.000 0.211 138 Q C 1.843 177.946 176.000 0.172 0.000 0.861 138 Q CA 0.068 55.961 55.803 0.151 0.000 0.949 138 Q CB -0.149 28.683 28.738 0.156 0.000 1.115 138 Q HN 0.824 nan 8.270 nan 0.000 0.507 139 W N 2.257 123.580 121.300 0.038 0.000 2.333 139 W HA -0.203 4.457 4.660 0.000 0.000 0.316 139 W C 0.254 176.786 176.519 0.021 0.000 1.215 139 W CA 1.661 59.022 57.345 0.026 0.000 1.278 139 W CB 0.164 29.635 29.460 0.019 0.000 1.154 139 W HN 0.120 nan 8.180 nan 0.000 0.486 140 D N 0.135 120.557 120.400 0.037 0.000 2.178 140 D HA -0.182 4.458 4.640 0.000 0.000 0.201 140 D C 2.375 178.590 176.300 -0.142 0.000 0.980 140 D CA 2.101 56.050 54.000 -0.085 0.000 0.842 140 D CB -0.584 40.242 40.800 0.043 0.000 0.948 140 D HN 0.231 nan 8.370 nan 0.000 0.472 141 S N -0.146 115.502 115.700 -0.085 0.000 2.481 141 S HA -0.073 4.397 4.470 0.000 0.000 0.231 141 S C 1.794 176.319 174.600 -0.126 0.000 0.996 141 S CA 1.022 59.177 58.200 -0.075 0.000 0.942 141 S CB -0.033 63.153 63.200 -0.023 0.000 0.768 141 S HN 0.212 nan 8.310 nan 0.000 0.520 142 V N -0.996 118.786 119.914 -0.221 0.000 3.451 142 V HA 0.340 4.460 4.120 0.000 0.000 0.288 142 V C 1.975 177.806 176.094 -0.438 0.000 1.502 142 V CA 0.428 62.577 62.300 -0.250 0.000 1.026 142 V CB -0.353 31.375 31.823 -0.159 0.000 0.840 142 V HN 0.495 nan 8.190 nan 0.000 0.437 143 S N 1.158 116.428 115.700 -0.717 0.000 2.419 143 S HA -0.100 4.370 4.470 0.000 0.000 0.233 143 S C 1.387 175.713 174.600 -0.456 0.000 1.016 143 S CA 1.611 59.217 58.200 -0.991 0.000 0.974 143 S CB -0.827 61.586 63.200 -1.312 0.000 0.786 143 S HN 0.674 nan 8.310 nan 0.000 0.492 144 N N 1.193 119.719 118.700 -0.290 0.000 2.268 144 N HA 0.183 4.923 4.740 0.000 0.000 0.204 144 N C 0.243 175.675 175.510 -0.130 0.000 1.124 144 N CA 0.092 53.045 53.050 -0.163 0.000 0.838 144 N CB 0.279 38.698 38.487 -0.113 0.000 0.994 144 N HN 0.526 nan 8.380 nan 0.000 0.489 145 R N 0.346 120.752 120.500 -0.157 0.000 2.642 145 R HA 0.334 4.674 4.340 0.000 0.000 0.435 145 R C -0.329 175.911 176.300 -0.099 0.000 1.046 145 R CA -0.147 55.889 56.100 -0.107 0.000 1.103 145 R CB 0.791 31.032 30.300 -0.098 0.000 1.425 145 R HN -0.022 nan 8.270 nan 0.000 0.586 146 L N 0.811 121.967 121.223 -0.111 0.000 2.357 146 L HA 0.509 4.850 4.340 0.000 0.000 0.273 146 L C 0.464 177.310 176.870 -0.041 0.000 1.080 146 L CA -0.701 54.093 54.840 -0.077 0.000 0.803 146 L CB 1.485 43.497 42.059 -0.078 0.000 1.174 146 L HN 0.055 nan 8.230 nan 0.000 0.443 147 A N 2.688 125.494 122.820 -0.024 0.000 2.801 147 A HA 0.326 4.646 4.320 0.000 0.000 0.344 147 A C -0.061 177.520 177.584 -0.005 0.000 1.322 147 A CA -0.554 51.475 52.037 -0.014 0.000 0.913 147 A CB -0.295 18.698 19.000 -0.012 0.000 1.140 147 A HN 0.753 nan 8.150 nan 0.000 0.487 148 E N 1.103 121.304 120.200 0.001 0.000 2.376 148 E HA 0.326 4.676 4.350 0.000 0.000 0.266 148 E C -0.213 176.390 176.600 0.005 0.000 1.009 148 E CA 0.297 56.705 56.400 0.012 0.000 0.902 148 E CB 0.692 30.407 29.700 0.025 0.000 0.972 148 E HN 0.531 nan 8.360 nan 0.000 0.439 149 S N 1.506 117.208 115.700 0.003 0.000 2.599 149 S HA 0.056 4.526 4.470 0.000 0.000 0.294 149 S C 0.906 175.504 174.600 -0.004 0.000 1.094 149 S CA -0.904 57.295 58.200 -0.002 0.000 0.931 149 S CB 1.504 64.702 63.200 -0.003 0.000 1.093 149 S HN 0.711 nan 8.310 nan 0.000 0.488 150 E N 0.577 120.773 120.200 -0.007 0.000 2.268 150 E HA -0.028 4.322 4.350 0.000 0.000 0.195 150 E C 0.636 177.229 176.600 -0.013 0.000 0.995 150 E CA 0.896 57.287 56.400 -0.015 0.000 0.836 150 E CB 0.052 29.741 29.700 -0.019 0.000 0.763 150 E HN 0.460 nan 8.360 nan 0.000 0.491 151 S N -1.369 114.332 115.700 0.002 0.000 2.688 151 S HA 0.219 4.689 4.470 0.000 0.000 0.275 151 S C 0.460 175.072 174.600 0.019 0.000 1.175 151 S CA -0.352 57.860 58.200 0.020 0.000 0.818 151 S CB 1.415 64.641 63.200 0.043 0.000 1.157 151 S HN -0.037 nan 8.310 nan 0.000 0.482 152 V N 1.240 121.177 119.914 0.039 0.000 2.594 152 V HA -0.057 4.063 4.120 0.000 0.000 0.253 152 V C 2.335 178.439 176.094 0.016 0.000 1.069 152 V CA 1.669 63.965 62.300 -0.006 0.000 1.082 152 V CB -0.762 31.034 31.823 -0.046 0.000 0.680 152 V HN 0.788 nan 8.190 nan 0.000 0.469 153 R N -0.009 120.520 120.500 0.049 0.000 2.119 153 R HA 0.177 4.517 4.340 0.000 0.000 0.222 153 R C 2.279 178.589 176.300 0.016 0.000 1.088 153 R CA 1.245 57.367 56.100 0.037 0.000 0.984 153 R CB -1.140 29.184 30.300 0.041 0.000 0.884 153 R HN 0.568 nan 8.270 nan 0.000 0.447 154 A N 1.163 123.991 122.820 0.013 0.000 1.933 154 A HA -0.064 4.256 4.320 0.000 0.000 0.218 154 A C 2.333 179.917 177.584 0.000 0.000 1.175 154 A CA 1.756 53.796 52.037 0.005 0.000 0.628 154 A CB -0.492 18.509 19.000 0.002 0.000 0.814 154 A HN 0.301 nan 8.150 nan 0.000 0.444 155 A N -0.410 122.407 122.820 -0.003 0.000 1.877 155 A HA -0.045 4.275 4.320 0.000 0.000 0.216 155 A C 2.130 179.710 177.584 -0.006 0.000 1.186 155 A CA 1.700 53.731 52.037 -0.009 0.000 0.620 155 A CB -0.699 18.288 19.000 -0.022 0.000 0.822 155 A HN 0.674 nan 8.150 nan 0.000 0.443 156 L N -0.454 120.766 121.223 -0.004 0.000 2.042 156 L HA -0.188 4.152 4.340 0.000 0.000 0.210 156 L C 2.545 179.416 176.870 0.002 0.000 1.076 156 L CA 2.221 57.061 54.840 0.001 0.000 0.749 156 L CB -0.416 41.649 42.059 0.009 0.000 0.893 156 L HN 0.458 nan 8.230 nan 0.000 0.432 157 M N -1.552 118.049 119.600 0.002 0.000 2.159 157 M HA -0.238 4.242 4.480 0.000 0.000 0.263 157 M C 2.182 178.481 176.300 -0.000 0.000 1.063 157 M CA 1.623 56.923 55.300 0.001 0.000 1.110 157 M CB -0.432 32.168 32.600 0.000 0.000 1.374 157 M HN 0.298 nan 8.290 nan 0.000 0.411 158 L N -0.651 120.572 121.223 -0.001 0.000 2.042 158 L HA -0.207 4.133 4.340 0.000 0.000 0.210 158 L C 2.384 179.253 176.870 -0.001 0.000 1.076 158 L CA 1.026 55.865 54.840 -0.002 0.000 0.749 158 L CB -0.723 41.335 42.059 -0.003 0.000 0.893 158 L HN 0.160 nan 8.230 nan 0.000 0.432 159 V N -1.339 118.576 119.914 0.000 0.000 2.323 159 V HA -0.243 3.877 4.120 0.000 0.000 0.244 159 V C 2.648 178.743 176.094 0.001 0.000 1.041 159 V CA 1.787 64.088 62.300 0.002 0.000 1.025 159 V CB -0.263 31.563 31.823 0.005 0.000 0.656 159 V HN 0.448 nan 8.190 nan 0.000 0.451 160 S N 0.135 115.836 115.700 0.001 0.000 2.374 160 S HA -0.263 4.207 4.470 0.000 0.000 0.227 160 S C 2.051 176.651 174.600 -0.000 0.000 1.037 160 S CA 1.835 60.036 58.200 0.001 0.000 1.024 160 S CB -0.294 62.907 63.200 0.001 0.000 0.861 160 S HN 0.590 nan 8.310 nan 0.000 0.456 161 R N -0.124 120.376 120.500 -0.001 0.000 2.313 161 R HA 0.187 4.527 4.340 0.000 0.000 0.199 161 R C 1.610 177.909 176.300 -0.002 0.000 0.958 161 R CA 0.537 56.636 56.100 -0.001 0.000 1.047 161 R CB -0.289 30.010 30.300 -0.002 0.000 0.955 161 R HN 0.543 nan 8.270 nan 0.000 0.481 162 G N 1.110 109.909 108.800 -0.002 0.000 2.153 162 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 162 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 162 G C 0.507 175.405 174.900 -0.003 0.000 0.994 162 G CA 0.600 45.699 45.100 -0.002 0.000 0.698 162 G HN 0.475 nan 8.290 nan 0.000 0.521 163 E N -0.238 119.960 120.200 -0.003 0.000 2.435 163 E HA 0.407 4.757 4.350 0.000 0.000 0.195 163 E C 1.247 177.844 176.600 -0.005 0.000 1.029 163 E CA 0.686 57.084 56.400 -0.004 0.000 0.865 163 E CB 0.260 29.957 29.700 -0.004 0.000 0.833 163 E HN 0.816 nan 8.360 nan 0.000 0.510 164 A N 1.304 124.123 122.820 -0.003 0.000 2.374 164 A HA 0.362 4.682 4.320 0.000 0.000 0.305 164 A C -2.188 175.396 177.584 -0.001 0.000 1.053 164 A CA -1.373 50.662 52.037 -0.003 0.000 0.726 164 A CB 1.088 20.087 19.000 -0.002 0.000 1.229 164 A HN -0.161 nan 8.150 nan 0.000 0.431 165 P HA 0.112 nan 4.420 nan 0.000 0.231 165 P C -0.066 177.237 177.300 0.004 0.000 1.168 165 P CA 0.726 63.826 63.100 -0.000 0.000 0.779 165 P CB 0.300 31.998 31.700 -0.003 0.000 0.844 166 L N -1.628 119.601 121.223 0.009 0.000 2.424 166 L HA 0.758 5.098 4.340 0.000 0.000 0.258 166 L C -0.023 176.862 176.870 0.026 0.000 0.995 166 L CA -0.839 54.014 54.840 0.021 0.000 0.821 166 L CB 2.484 44.560 42.059 0.028 0.000 1.383 166 L HN -0.125 nan 8.230 nan 0.000 0.410 167 G N 1.293 110.117 108.800 0.039 0.000 2.695 167 G HA2 0.750 4.710 3.960 0.000 0.000 0.290 167 G HA3 0.750 4.710 3.960 0.000 0.000 0.290 167 G C -1.702 173.238 174.900 0.067 0.000 1.410 167 G CA -0.482 44.640 45.100 0.037 0.000 0.844 167 G HN 0.381 nan 8.290 nan 0.000 0.478 168 I N 1.235 121.828 120.570 0.039 0.000 2.382 168 I HA 0.526 4.696 4.170 0.000 0.000 0.286 168 I C 0.190 176.256 176.117 -0.084 0.000 1.002 168 I CA -0.920 60.398 61.300 0.030 0.000 1.135 168 I CB 1.581 39.563 38.000 -0.030 0.000 1.288 168 I HN 0.485 nan 8.210 nan 0.000 0.448 169 V N 2.795 122.656 119.914 -0.090 0.000 3.105 169 V HA 0.572 4.692 4.120 0.000 0.000 0.311 169 V C -1.108 174.856 176.094 -0.217 0.000 1.287 169 V CA -0.857 61.321 62.300 -0.204 0.000 1.066 169 V CB 1.717 33.494 31.823 -0.077 0.000 1.105 169 V HN 0.421 nan 8.190 nan 0.000 0.462 170 Y N 0.487 120.798 120.300 0.018 0.000 2.316 170 Y HA 0.639 5.189 4.550 0.000 0.000 0.324 170 Y C 1.747 177.626 175.900 -0.036 0.000 1.267 170 Y CA 0.610 58.702 58.100 -0.012 0.000 1.311 170 Y CB 1.070 39.539 38.460 0.015 0.000 1.267 170 Y HN 0.852 nan 8.280 nan 0.000 0.516 171 G N 0.187 109.067 108.800 0.134 0.000 2.476 171 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 171 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 171 G C 1.690 176.557 174.900 -0.054 0.000 1.164 171 G CA 1.448 46.562 45.100 0.024 0.000 0.768 171 G HN 0.685 nan 8.290 nan 0.000 0.560 172 S N 0.773 116.370 115.700 -0.170 0.000 2.399 172 S HA -0.122 4.348 4.470 0.000 0.000 0.231 172 S C 1.790 176.317 174.600 -0.121 0.000 1.022 172 S CA 1.685 59.678 58.200 -0.345 0.000 0.983 172 S CB -0.280 62.294 63.200 -1.044 0.000 0.803 172 S HN 0.352 nan 8.310 nan 0.000 0.480 173 D N 2.577 122.988 120.400 0.017 0.000 2.097 173 D HA 0.002 4.642 4.640 0.000 0.000 0.195 173 D C 2.347 178.659 176.300 0.020 0.000 0.989 173 D CA 1.502 55.536 54.000 0.058 0.000 0.827 173 D CB -0.740 40.118 40.800 0.098 0.000 0.966 173 D HN 0.563 nan 8.370 nan 0.000 0.456 174 A N 1.121 123.949 122.820 0.013 0.000 1.908 174 A HA -0.221 4.099 4.320 0.000 0.000 0.218 174 A C 2.203 179.782 177.584 -0.007 0.000 1.181 174 A CA 1.794 53.834 52.037 0.005 0.000 0.627 174 A CB -0.588 18.416 19.000 0.008 0.000 0.818 174 A HN 0.152 nan 8.150 nan 0.000 0.445 175 R N -0.387 120.098 120.500 -0.024 0.000 2.096 175 R HA -0.053 4.287 4.340 0.000 0.000 0.235 175 R C 2.054 178.346 176.300 -0.014 0.000 1.127 175 R CA 1.307 57.392 56.100 -0.026 0.000 0.968 175 R CB -0.360 29.911 30.300 -0.049 0.000 0.861 175 R HN 0.424 nan 8.270 nan 0.000 0.440 176 A N -0.175 122.639 122.820 -0.009 0.000 2.168 176 A HA -0.065 4.255 4.320 0.000 0.000 0.215 176 A C 0.093 177.679 177.584 0.005 0.000 1.152 176 A CA 0.924 52.965 52.037 0.005 0.000 0.716 176 A CB 0.079 19.092 19.000 0.021 0.000 0.794 176 A HN 0.365 nan 8.150 nan 0.000 0.465 177 D N -1.608 118.794 120.400 0.003 0.000 2.336 177 D HA 0.524 5.164 4.640 0.000 0.000 0.248 177 D C 0.539 176.840 176.300 0.001 0.000 1.326 177 D CA 0.258 54.260 54.000 0.003 0.000 0.973 177 D CB 0.974 41.777 40.800 0.005 0.000 1.255 177 D HN 0.006 nan 8.370 nan 0.000 0.558 178 A N 3.645 126.465 122.820 0.000 0.000 2.216 178 A HA -0.093 4.227 4.320 0.000 0.000 0.214 178 A C 1.675 179.259 177.584 -0.000 0.000 1.160 178 A CA 0.860 52.897 52.037 -0.001 0.000 0.725 178 A CB -0.129 18.870 19.000 -0.001 0.000 0.784 178 A HN 0.491 nan 8.150 nan 0.000 0.472 179 K N -0.267 120.133 120.400 0.000 0.000 2.486 179 K HA 0.091 4.411 4.320 0.000 0.000 0.194 179 K C 0.518 177.118 176.600 0.001 0.000 1.033 179 K CA 0.667 56.954 56.287 0.000 0.000 1.004 179 K CB -0.112 32.388 32.500 0.000 0.000 0.798 179 K HN 0.536 nan 8.250 nan 0.000 0.495 180 V N -0.845 119.070 119.914 0.001 0.000 3.103 180 V HA 0.571 4.691 4.120 0.000 0.000 0.318 180 V C -0.818 175.277 176.094 0.001 0.000 1.114 180 V CA -1.290 61.011 62.300 0.002 0.000 1.020 180 V CB 1.787 33.613 31.823 0.005 0.000 1.085 180 V HN 0.205 nan 8.190 nan 0.000 0.446 181 R N 0.746 121.247 120.500 0.001 0.000 2.771 181 R HA 0.821 5.161 4.340 0.000 0.000 0.274 181 R C -1.749 174.550 176.300 -0.001 0.000 0.987 181 R CA -0.877 55.222 56.100 -0.001 0.000 0.908 181 R CB 1.942 32.240 30.300 -0.004 0.000 1.213 181 R HN 0.512 nan 8.270 nan 0.000 0.468 182 V N 3.089 123.001 119.914 -0.003 0.000 2.427 182 V HA 0.037 4.157 4.120 0.000 0.000 0.268 182 V C 1.107 177.190 176.094 -0.017 0.000 1.046 182 V CA -0.262 62.035 62.300 -0.005 0.000 0.970 182 V CB 1.324 33.145 31.823 -0.003 0.000 1.001 182 V HN 0.744 nan 8.190 nan 0.000 0.476 183 V N 4.106 124.005 119.914 -0.025 0.000 2.649 183 V HA 0.314 4.434 4.120 0.000 0.000 0.248 183 V C 0.863 176.915 176.094 -0.071 0.000 1.054 183 V CA 1.533 63.809 62.300 -0.041 0.000 1.073 183 V CB -0.044 31.755 31.823 -0.039 0.000 0.699 183 V HN 0.976 nan 8.190 nan 0.000 0.463 184 A N -1.418 121.344 122.820 -0.097 0.000 2.597 184 A HA 0.630 4.950 4.320 0.000 0.000 0.292 184 A C -0.616 176.880 177.584 -0.146 0.000 1.057 184 A CA -0.367 51.580 52.037 -0.149 0.000 0.674 184 A CB 1.116 19.966 19.000 -0.251 0.000 1.278 184 A HN 0.003 nan 8.150 nan 0.000 0.416 185 T N 1.628 116.114 114.554 -0.113 0.000 2.771 185 T HA 0.559 4.909 4.350 0.000 0.000 0.281 185 T C -0.403 174.266 174.700 -0.053 0.000 0.982 185 T CA 0.112 62.198 62.100 -0.023 0.000 0.978 185 T CB -0.048 68.840 68.868 0.034 0.000 0.930 185 T HN 0.329 nan 8.240 nan 0.000 0.447 186 F N 4.137 124.135 119.950 0.079 0.000 2.563 186 F HA 0.222 4.749 4.527 0.000 0.000 0.363 186 F C -1.513 174.359 175.800 0.120 0.000 1.123 186 F CA -1.682 56.387 58.000 0.115 0.000 1.307 186 F CB -0.120 38.980 39.000 0.165 0.000 1.115 186 F HN 0.344 nan 8.300 nan 0.000 0.592 187 P HA -0.094 nan 4.420 nan 0.000 0.264 187 P C 0.239 177.580 177.300 0.067 0.000 1.183 187 P CA 0.367 63.539 63.100 0.121 0.000 0.763 187 P CB 0.554 32.308 31.700 0.091 0.000 0.807 188 D N 2.090 122.488 120.400 -0.004 0.000 2.221 188 D HA -0.195 4.445 4.640 0.000 0.000 0.204 188 D C 0.901 176.997 176.300 -0.339 0.000 0.982 188 D CA 1.335 55.249 54.000 -0.143 0.000 0.857 188 D CB -0.112 40.656 40.800 -0.054 0.000 0.934 188 D HN 0.402 nan 8.370 nan 0.000 0.475 189 D N -0.920 119.378 120.400 -0.171 0.000 2.325 189 D HA -0.030 4.610 4.640 0.000 0.000 0.225 189 D C 1.233 177.467 176.300 -0.111 0.000 1.096 189 D CA 0.291 54.207 54.000 -0.141 0.000 0.844 189 D CB -0.496 40.268 40.800 -0.059 0.000 0.925 189 D HN 0.172 nan 8.370 nan 0.000 0.513 190 S N -0.839 114.791 115.700 -0.117 0.000 2.558 190 S HA 0.067 4.537 4.470 0.000 0.000 0.217 190 S C 0.254 174.899 174.600 0.075 0.000 0.975 190 S CA -0.057 58.166 58.200 0.039 0.000 0.912 190 S CB -0.787 62.536 63.200 0.205 0.000 0.776 190 S HN 0.650 nan 8.310 nan 0.000 0.526 191 H N -2.450 116.660 119.070 0.067 0.000 2.981 191 H HA 0.651 5.207 4.556 0.000 0.000 0.327 191 H C -1.766 173.625 175.328 0.106 0.000 1.342 191 H CA -1.148 54.954 56.048 0.089 0.000 1.123 191 H CB -0.316 29.515 29.762 0.114 0.000 1.851 191 H HN -0.165 nan 8.280 nan 0.000 0.531 192 D N 0.458 121.042 120.400 0.308 0.000 2.449 192 D HA 0.293 4.933 4.640 0.000 0.000 0.236 192 D C 0.398 176.894 176.300 0.326 0.000 1.149 192 D CA 0.702 54.860 54.000 0.264 0.000 0.878 192 D CB 0.536 41.507 40.800 0.285 0.000 1.198 192 D HN 0.815 nan 8.370 nan 0.000 0.446 193 A N 2.778 125.694 122.820 0.161 0.000 2.567 193 A HA 0.067 4.387 4.320 0.000 0.000 0.240 193 A C 0.586 178.244 177.584 0.125 0.000 1.053 193 A CA -0.014 52.093 52.037 0.117 0.000 0.755 193 A CB -0.274 18.768 19.000 0.069 0.000 0.978 193 A HN 0.538 nan 8.150 nan 0.000 0.507 194 I N 3.312 123.856 120.570 -0.042 0.000 2.421 194 I HA 0.205 4.375 4.170 0.000 0.000 0.291 194 I C -0.415 175.680 176.117 -0.038 0.000 1.089 194 I CA 0.258 61.383 61.300 -0.292 0.000 1.354 194 I CB 0.400 38.085 38.000 -0.525 0.000 1.413 194 I HN 0.279 nan 8.210 nan 0.000 0.513 195 V N 7.288 127.216 119.914 0.023 0.000 2.638 195 V HA 0.318 4.438 4.120 0.000 0.000 0.306 195 V C -1.016 175.078 176.094 0.000 0.000 1.052 195 V CA -0.739 61.606 62.300 0.076 0.000 0.885 195 V CB 1.934 33.806 31.823 0.081 0.000 0.999 195 V HN 0.331 nan 8.190 nan 0.000 0.424 196 Y N 5.834 126.106 120.300 -0.047 0.000 2.417 196 Y HA 0.478 5.028 4.550 0.000 0.000 0.336 196 Y C -2.227 173.595 175.900 -0.130 0.000 0.961 196 Y CA -2.891 55.149 58.100 -0.100 0.000 1.215 196 Y CB 1.426 39.780 38.460 -0.177 0.000 1.120 196 Y HN 0.420 nan 8.280 nan 0.000 0.499 197 P HA 0.178 nan 4.420 nan 0.000 0.278 197 P C -0.698 176.513 177.300 -0.147 0.000 1.238 197 P CA -0.255 62.808 63.100 -0.061 0.000 0.794 197 P CB 2.274 33.955 31.700 -0.031 0.000 0.955 198 V N 1.590 121.377 119.914 -0.212 0.000 2.628 198 V HA 0.839 4.959 4.120 0.000 0.000 0.306 198 V C -1.039 174.906 176.094 -0.249 0.000 1.045 198 V CA -0.838 61.322 62.300 -0.233 0.000 0.905 198 V CB 1.421 33.100 31.823 -0.240 0.000 0.997 198 V HN 0.805 nan 8.190 nan 0.000 0.436 199 A N 4.828 127.591 122.820 -0.095 0.000 2.486 199 A HA 0.920 5.240 4.320 0.000 0.000 0.300 199 A C -0.294 177.309 177.584 0.032 0.000 1.048 199 A CA -0.211 51.803 52.037 -0.037 0.000 0.696 199 A CB 1.663 20.699 19.000 0.060 0.000 1.278 199 A HN 1.992 nan 8.150 nan 0.000 0.405 200 A N 2.415 125.253 122.820 0.028 0.000 2.454 200 A HA 0.538 4.858 4.320 0.000 0.000 0.260 200 A C 0.085 177.691 177.584 0.038 0.000 1.106 200 A CA -0.163 51.902 52.037 0.046 0.000 0.780 200 A CB -0.153 18.879 19.000 0.054 0.000 1.044 200 A HN 0.775 nan 8.150 nan 0.000 0.498 201 L N 2.924 124.158 121.223 0.018 0.000 2.380 201 L HA 0.134 4.474 4.340 0.000 0.000 0.273 201 L C 1.721 178.588 176.870 -0.006 0.000 1.138 201 L CA 0.371 55.210 54.840 -0.001 0.000 0.832 201 L CB 0.708 42.734 42.059 -0.054 0.000 1.124 201 L HN 1.029 nan 8.230 nan 0.000 0.454 202 K N 3.109 123.509 120.400 -0.001 0.000 2.113 202 K HA -0.180 4.140 4.320 0.000 0.000 0.208 202 K C 1.117 177.711 176.600 -0.010 0.000 1.047 202 K CA 1.937 58.224 56.287 0.000 0.000 0.928 202 K CB 0.208 32.710 32.500 0.002 0.000 0.716 202 K HN 0.628 nan 8.250 nan 0.000 0.446 203 N N 0.314 118.999 118.700 -0.025 0.000 2.461 203 N HA -0.056 4.684 4.740 0.000 0.000 0.188 203 N C -0.104 175.384 175.510 -0.036 0.000 1.134 203 N CA -0.365 52.667 53.050 -0.030 0.000 0.878 203 N CB 0.373 38.837 38.487 -0.039 0.000 0.972 203 N HN 0.016 nan 8.380 nan 0.000 0.456 204 S N 1.615 117.292 115.700 -0.038 0.000 2.537 204 S HA -0.001 4.469 4.470 0.000 0.000 0.286 204 S C 1.014 175.600 174.600 -0.023 0.000 1.299 204 S CA -0.457 57.719 58.200 -0.041 0.000 1.067 204 S CB 0.276 63.453 63.200 -0.038 0.000 0.864 204 S HN 0.381 nan 8.310 nan 0.000 0.494 205 N N 4.002 122.688 118.700 -0.025 0.000 2.205 205 N HA -0.024 4.716 4.740 0.000 0.000 0.201 205 N C -0.201 175.304 175.510 -0.008 0.000 1.128 205 N CA -0.336 52.706 53.050 -0.013 0.000 0.867 205 N CB -0.304 38.174 38.487 -0.015 0.000 0.996 205 N HN 0.461 nan 8.380 nan 0.000 0.503 206 N N 3.007 121.700 118.700 -0.012 0.000 2.470 206 N HA 0.106 4.846 4.740 0.000 0.000 0.268 206 N C -1.412 174.107 175.510 0.016 0.000 1.136 206 N CA -1.180 51.867 53.050 -0.004 0.000 0.961 206 N CB 1.587 40.062 38.487 -0.020 0.000 1.067 206 N HN 0.015 nan 8.380 nan 0.000 0.468 207 P HA -0.053 nan 4.420 nan 0.000 0.225 207 P C 0.324 177.662 177.300 0.063 0.000 1.148 207 P CA 0.754 63.877 63.100 0.037 0.000 0.779 207 P CB 0.292 32.011 31.700 0.032 0.000 0.780 208 A N -1.110 121.755 122.820 0.075 0.000 2.348 208 A HA 0.155 4.475 4.320 0.000 0.000 0.224 208 A C 1.969 179.633 177.584 0.135 0.000 1.227 208 A CA 0.422 52.538 52.037 0.133 0.000 0.885 208 A CB -0.996 18.110 19.000 0.177 0.000 0.933 208 A HN 0.067 nan 8.150 nan 0.000 0.506 209 T N 0.509 115.112 114.554 0.082 0.000 2.652 209 T HA -0.122 4.228 4.350 0.000 0.000 0.267 209 T C 2.276 177.054 174.700 0.131 0.000 1.039 209 T CA 1.866 64.014 62.100 0.079 0.000 1.153 209 T CB -0.276 68.615 68.868 0.038 0.000 0.863 209 T HN 0.580 nan 8.240 nan 0.000 0.428 210 A N 1.233 124.122 122.820 0.114 0.000 1.930 210 A HA 0.251 4.571 4.320 0.000 0.000 0.217 210 A C 2.636 180.312 177.584 0.154 0.000 1.175 210 A CA 1.699 53.809 52.037 0.122 0.000 0.627 210 A CB -1.060 17.998 19.000 0.096 0.000 0.815 210 A HN 0.496 nan 8.150 nan 0.000 0.443 211 A N -0.860 122.068 122.820 0.181 0.000 1.883 211 A HA -0.130 4.190 4.320 0.000 0.000 0.217 211 A C 2.050 179.817 177.584 0.305 0.000 1.186 211 A CA 1.775 53.963 52.037 0.251 0.000 0.624 211 A CB -0.772 18.398 19.000 0.283 0.000 0.822 211 A HN 0.703 nan 8.150 nan 0.000 0.444 212 F N 0.715 120.675 119.950 0.016 0.000 2.102 212 F HA -0.144 4.383 4.527 0.000 0.000 0.298 212 F C 2.262 178.073 175.800 0.018 0.000 1.105 212 F CA 1.950 59.758 58.000 -0.321 0.000 1.239 212 F CB -0.375 38.292 39.000 -0.554 0.000 0.991 212 F HN 0.026 nan 8.300 nan 0.000 0.474 213 V N -0.424 119.522 119.914 0.054 0.000 2.343 213 V HA -0.299 3.821 4.120 0.000 0.000 0.247 213 V C 2.456 178.577 176.094 0.046 0.000 1.051 213 V CA 2.120 64.427 62.300 0.013 0.000 1.036 213 V CB -1.081 30.802 31.823 0.099 0.000 0.654 213 V HN 0.360 nan 8.190 nan 0.000 0.451 214 S N -1.419 114.347 115.700 0.109 0.000 2.382 214 S HA -0.247 4.223 4.470 0.000 0.000 0.228 214 S C 1.500 176.154 174.600 0.091 0.000 1.027 214 S CA 1.654 59.914 58.200 0.101 0.000 0.991 214 S CB -0.485 62.784 63.200 0.115 0.000 0.823 214 S HN 0.811 nan 8.310 nan 0.000 0.469 215 W N 2.443 123.712 121.300 -0.052 0.000 2.374 215 W HA 0.004 4.664 4.660 0.000 0.000 0.288 215 W C 1.329 177.789 176.519 -0.099 0.000 1.218 215 W CA 0.774 58.107 57.345 -0.019 0.000 1.245 215 W CB -0.362 29.187 29.460 0.147 0.000 1.126 215 W HN 0.180 nan 8.180 nan 0.000 0.545 216 L N 0.676 121.776 121.223 -0.205 0.000 2.353 216 L HA -0.074 4.266 4.340 0.000 0.000 0.220 216 L C 2.473 179.152 176.870 -0.318 0.000 1.133 216 L CA 1.163 55.790 54.840 -0.355 0.000 0.798 216 L CB -1.174 40.733 42.059 -0.254 0.000 0.922 216 L HN 0.240 nan 8.230 nan 0.000 0.445 217 G N -0.898 107.761 108.800 -0.236 0.000 2.813 217 G HA2 -0.076 3.884 3.960 0.000 0.000 0.209 217 G HA3 -0.076 3.884 3.960 0.000 0.000 0.209 217 G C 0.761 175.528 174.900 -0.221 0.000 1.150 217 G CA 0.424 45.411 45.100 -0.189 0.000 0.785 217 G HN 0.418 nan 8.290 nan 0.000 0.535 218 S N -0.599 114.894 115.700 -0.346 0.000 2.610 218 S HA 0.317 4.787 4.470 0.000 0.000 0.273 218 S C 1.228 175.648 174.600 -0.300 0.000 1.274 218 S CA -0.288 57.729 58.200 -0.305 0.000 1.023 218 S CB 2.296 65.292 63.200 -0.339 0.000 0.962 218 S HN 0.203 nan 8.310 nan 0.000 0.523 219 K N 1.779 122.073 120.400 -0.176 0.000 2.034 219 K HA -0.115 4.205 4.320 0.000 0.000 0.214 219 K C -0.774 175.745 176.600 -0.136 0.000 1.051 219 K CA 2.014 58.227 56.287 -0.122 0.000 0.931 219 K CB -1.192 31.267 32.500 -0.069 0.000 0.715 219 K HN 0.615 nan 8.250 nan 0.000 0.446 220 P HA -0.085 nan 4.420 nan 0.000 0.221 220 P C 0.842 178.033 177.300 -0.182 0.000 1.150 220 P CA 1.559 64.603 63.100 -0.092 0.000 0.800 220 P CB 0.063 31.771 31.700 0.014 0.000 0.787 221 A N 1.203 123.740 122.820 -0.471 0.000 1.854 221 A HA -0.124 4.196 4.320 0.000 0.000 0.214 221 A C 2.271 179.757 177.584 -0.164 0.000 1.192 221 A CA 1.383 53.058 52.037 -0.604 0.000 0.611 221 A CB -1.013 17.160 19.000 -1.379 0.000 0.832 221 A HN 0.072 nan 8.150 nan 0.000 0.442 222 K N -0.083 120.239 120.400 -0.130 0.000 2.113 222 K HA -0.153 4.168 4.320 0.000 0.000 0.208 222 K C 2.202 178.835 176.600 0.055 0.000 1.047 222 K CA 1.221 57.526 56.287 0.030 0.000 0.928 222 K CB -0.349 32.121 32.500 -0.051 0.000 0.716 222 K HN 0.454 nan 8.250 nan 0.000 0.446 223 A N 1.406 124.210 122.820 -0.027 0.000 1.969 223 A HA -0.125 4.195 4.320 0.000 0.000 0.218 223 A C 2.090 179.652 177.584 -0.036 0.000 1.169 223 A CA 1.103 53.130 52.037 -0.018 0.000 0.635 223 A CB -0.502 18.481 19.000 -0.029 0.000 0.810 223 A HN 0.167 nan 8.150 nan 0.000 0.445 224 I N -1.550 118.946 120.570 -0.123 0.000 2.127 224 I HA -0.296 3.874 4.170 0.000 0.000 0.241 224 I C 2.252 178.219 176.117 -0.250 0.000 1.075 224 I CA 1.695 62.845 61.300 -0.251 0.000 1.334 224 I CB -0.444 37.276 38.000 -0.466 0.000 1.040 224 I HN 0.357 nan 8.210 nan 0.000 0.405 225 F N 0.526 120.463 119.950 -0.021 0.000 2.206 225 F HA -0.116 4.411 4.527 0.000 0.000 0.298 225 F C 2.582 178.482 175.800 0.166 0.000 1.090 225 F CA 1.013 59.026 58.000 0.022 0.000 1.323 225 F CB -0.713 38.163 39.000 -0.207 0.000 1.028 225 F HN -0.015 nan 8.300 nan 0.000 0.492 226 A N 0.499 123.455 122.820 0.227 0.000 1.902 226 A HA -0.175 4.145 4.320 0.000 0.000 0.217 226 A C 2.255 179.902 177.584 0.106 0.000 1.181 226 A CA 1.392 53.519 52.037 0.151 0.000 0.623 226 A CB -0.658 18.393 19.000 0.085 0.000 0.818 226 A HN 0.283 nan 8.150 nan 0.000 0.443 227 R N -0.778 119.764 120.500 0.069 0.000 2.152 227 R HA -0.054 4.286 4.340 0.000 0.000 0.232 227 R C 1.754 178.085 176.300 0.052 0.000 1.117 227 R CA 1.346 57.470 56.100 0.040 0.000 0.981 227 R CB -0.186 30.122 30.300 0.014 0.000 0.870 227 R HN 0.448 nan 8.270 nan 0.000 0.451 228 R N -0.661 119.903 120.500 0.107 0.000 2.317 228 R HA 0.096 4.436 4.340 0.000 0.000 0.208 228 R C 0.658 176.967 176.300 0.015 0.000 0.914 228 R CA 0.511 56.679 56.100 0.113 0.000 1.060 228 R CB 0.910 31.344 30.300 0.223 0.000 1.015 228 R HN 0.366 nan 8.270 nan 0.000 0.498 229 G N 0.646 109.460 108.800 0.025 0.000 2.131 229 G HA2 -0.255 3.705 3.960 0.000 0.000 0.223 229 G HA3 -0.255 3.705 3.960 0.000 0.000 0.223 229 G C -0.108 174.674 174.900 -0.196 0.000 0.990 229 G CA -0.528 44.515 45.100 -0.095 0.000 0.671 229 G HN 0.174 nan 8.290 nan 0.000 0.521 230 F N 2.154 122.117 119.950 0.021 0.000 2.379 230 F HA 0.599 5.126 4.527 0.000 0.000 0.332 230 F C 1.326 177.122 175.800 -0.007 0.000 1.096 230 F CA -0.011 57.980 58.000 -0.015 0.000 1.105 230 F CB 1.473 40.444 39.000 -0.049 0.000 1.189 230 F HN 0.238 nan 8.300 nan 0.000 0.515 231 S N 2.824 118.619 115.700 0.158 0.000 2.617 231 S HA 0.685 5.155 4.470 0.000 0.000 0.269 231 S C -0.710 173.933 174.600 0.073 0.000 1.292 231 S CA -0.913 57.345 58.200 0.096 0.000 1.010 231 S CB 0.815 64.053 63.200 0.064 0.000 0.944 231 S HN 0.525 nan 8.310 nan 0.000 0.536 232 L N 1.705 122.949 121.223 0.035 0.000 2.317 232 L HA 0.556 4.896 4.340 0.000 0.000 0.281 232 L C 0.413 177.275 176.870 -0.013 0.000 1.024 232 L CA -1.003 53.831 54.840 -0.010 0.000 0.810 232 L CB 1.238 43.289 42.059 -0.012 0.000 1.240 232 L HN 0.585 nan 8.230 nan 0.000 0.427 233 K N 0.000 120.382 120.400 -0.031 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 233 K CB 0.000 32.501 32.500 0.001 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543