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_B 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 0.000 174.692 174.700 -0.013 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 A N 4.359 127.171 122.820 -0.014 0.000 2.409 3 A HA 0.702 5.022 4.320 0.000 0.000 0.262 3 A C -2.379 175.188 177.584 -0.029 0.000 1.113 3 A CA -1.259 50.765 52.037 -0.021 0.000 0.790 3 A CB -0.168 18.818 19.000 -0.022 0.000 1.046 3 A HN 0.423 nan 8.150 nan 0.000 0.496 4 P HA 0.152 nan 4.420 nan 0.000 0.267 4 P C -0.424 176.823 177.300 -0.088 0.000 1.200 4 P CA -0.135 62.931 63.100 -0.057 0.000 0.772 4 P CB 0.484 32.153 31.700 -0.052 0.000 0.855 5 V N 3.479 123.305 119.914 -0.147 0.000 2.521 5 V HA 0.039 4.159 4.120 0.000 0.000 0.286 5 V C 0.664 176.630 176.094 -0.213 0.000 1.034 5 V CA 0.500 62.670 62.300 -0.217 0.000 1.045 5 V CB 0.028 31.596 31.823 -0.425 0.000 0.974 5 V HN 0.533 nan 8.190 nan 0.000 0.480 6 T N 5.709 120.173 114.554 -0.149 0.000 2.723 6 T HA 0.389 4.739 4.350 0.000 0.000 0.297 6 T C -0.126 174.517 174.700 -0.095 0.000 0.925 6 T CA -0.161 61.879 62.100 -0.100 0.000 1.030 6 T CB 0.652 69.458 68.868 -0.104 0.000 0.905 6 T HN 0.388 nan 8.240 nan 0.000 0.502 7 V N 5.048 124.944 119.914 -0.030 0.000 2.417 7 V HA 0.468 4.589 4.120 0.000 0.000 0.291 7 V C -0.665 175.598 176.094 0.282 0.000 1.024 7 V CA -0.949 61.380 62.300 0.048 0.000 0.861 7 V CB 1.172 32.964 31.823 -0.053 0.000 0.985 7 V HN 0.664 nan 8.190 nan 0.000 0.436 8 F N 3.464 123.431 119.950 0.028 0.000 2.385 8 F HA 0.780 5.307 4.527 0.000 0.000 0.360 8 F C 0.490 176.384 175.800 0.158 0.000 1.122 8 F CA -1.225 56.815 58.000 0.065 0.000 1.090 8 F CB 1.535 40.611 39.000 0.126 0.000 1.150 8 F HN 0.549 nan 8.300 nan 0.000 0.472 9 A N 2.693 125.584 122.820 0.118 0.000 2.371 9 A HA 0.804 5.124 4.320 0.000 0.000 0.311 9 A C -0.389 177.338 177.584 0.238 0.000 1.068 9 A CA -0.724 51.398 52.037 0.141 0.000 0.744 9 A CB 0.883 19.936 19.000 0.088 0.000 1.239 9 A HN 0.936 nan 8.150 nan 0.000 0.435 10 A N 1.232 124.191 122.820 0.233 0.000 2.603 10 A HA 0.385 4.705 4.320 0.000 0.000 0.235 10 A C 1.625 179.426 177.584 0.363 0.000 1.035 10 A CA 0.622 52.816 52.037 0.262 0.000 0.755 10 A CB -0.324 18.825 19.000 0.247 0.000 0.954 10 A HN 2.253 nan 8.150 nan 0.000 0.511 11 A N 2.406 125.404 122.820 0.297 0.000 1.958 11 A HA -0.161 4.159 4.320 0.000 0.000 0.221 11 A C 2.351 180.077 177.584 0.236 0.000 1.178 11 A CA 2.542 54.733 52.037 0.256 0.000 0.642 11 A CB -1.145 17.956 19.000 0.168 0.000 0.816 11 A HN 1.858 nan 8.150 nan 0.000 0.453 12 S N -0.426 115.483 115.700 0.348 0.000 2.507 12 S HA 0.039 4.509 4.470 0.000 0.000 0.235 12 S C 1.308 176.149 174.600 0.402 0.000 0.988 12 S CA 1.124 59.568 58.200 0.407 0.000 0.944 12 S CB -0.511 63.050 63.200 0.602 0.000 0.762 12 S HN 0.466 nan 8.310 nan 0.000 0.526 13 L N 0.256 121.681 121.223 0.337 0.000 2.612 13 L HA 0.251 4.591 4.340 0.000 0.000 0.230 13 L C 2.244 179.229 176.870 0.193 0.000 1.140 13 L CA -0.065 54.940 54.840 0.275 0.000 0.896 13 L CB -0.227 41.991 42.059 0.265 0.000 1.065 13 L HN 0.176 nan 8.230 nan 0.000 0.447 14 K N 1.563 121.896 120.400 -0.111 0.000 2.015 14 K HA -0.262 4.059 4.320 0.000 0.000 0.220 14 K C 1.760 178.230 176.600 -0.217 0.000 1.055 14 K CA 2.175 58.093 56.287 -0.615 0.000 0.951 14 K CB -0.016 32.210 32.500 -0.456 0.000 0.725 14 K HN 0.185 nan 8.250 nan 0.000 0.449 15 E N -0.289 119.887 120.200 -0.040 0.000 2.112 15 E HA -0.067 4.284 4.350 0.000 0.000 0.190 15 E C 2.024 178.657 176.600 0.055 0.000 0.979 15 E CA 1.355 57.762 56.400 0.012 0.000 0.814 15 E CB -0.225 29.492 29.700 0.028 0.000 0.762 15 E HN 0.540 nan 8.360 nan 0.000 0.460 16 S N 0.293 116.055 115.700 0.103 0.000 2.368 16 S HA -0.151 4.319 4.470 0.000 0.000 0.224 16 S C 2.027 176.617 174.600 -0.017 0.000 1.029 16 S CA 1.137 59.335 58.200 -0.003 0.000 0.988 16 S CB -0.227 63.019 63.200 0.077 0.000 0.838 16 S HN 0.137 nan 8.310 nan 0.000 0.462 17 M N 2.311 122.040 119.600 0.215 0.000 2.319 17 M HA 0.062 4.542 4.480 0.000 0.000 0.265 17 M C 1.020 177.500 176.300 0.300 0.000 1.068 17 M CA 1.269 56.768 55.300 0.332 0.000 1.118 17 M CB -0.778 32.112 32.600 0.484 0.000 1.395 17 M HN 0.119 nan 8.290 nan 0.000 0.435 18 D N 0.132 120.691 120.400 0.266 0.000 2.097 18 D HA -0.209 4.431 4.640 0.000 0.000 0.195 18 D C 1.881 178.259 176.300 0.131 0.000 0.989 18 D CA 1.560 55.680 54.000 0.199 0.000 0.827 18 D CB -0.266 40.610 40.800 0.126 0.000 0.966 18 D HN 0.601 nan 8.370 nan 0.000 0.456 19 E N 0.231 120.482 120.200 0.086 0.000 2.077 19 E HA -0.154 4.196 4.350 0.000 0.000 0.193 19 E C 1.966 178.634 176.600 0.112 0.000 0.989 19 E CA 0.990 57.428 56.400 0.063 0.000 0.800 19 E CB 0.010 29.715 29.700 0.008 0.000 0.746 19 E HN 0.169 nan 8.360 nan 0.000 0.452 20 A N 1.332 124.230 122.820 0.130 0.000 1.877 20 A HA -0.137 4.183 4.320 0.000 0.000 0.216 20 A C 2.427 180.201 177.584 0.316 0.000 1.186 20 A CA 1.918 54.150 52.037 0.324 0.000 0.620 20 A CB -0.874 18.328 19.000 0.335 0.000 0.822 20 A HN 0.422 nan 8.150 nan 0.000 0.443 21 A N -1.108 121.864 122.820 0.253 0.000 1.908 21 A HA -0.120 4.200 4.320 0.000 0.000 0.218 21 A C 2.319 179.965 177.584 0.104 0.000 1.181 21 A CA 2.418 54.556 52.037 0.168 0.000 0.627 21 A CB -1.274 17.793 19.000 0.113 0.000 0.818 21 A HN 0.440 nan 8.150 nan 0.000 0.445 22 T N -0.043 114.568 114.554 0.094 0.000 2.777 22 T HA 0.073 4.423 4.350 0.000 0.000 0.266 22 T C 2.215 176.937 174.700 0.038 0.000 1.040 22 T CA 1.408 63.541 62.100 0.055 0.000 1.141 22 T CB -0.365 68.537 68.868 0.057 0.000 0.868 22 T HN 0.584 nan 8.240 nan 0.000 0.444 23 A N 0.322 123.192 122.820 0.083 0.000 1.930 23 A HA -0.047 4.273 4.320 0.000 0.000 0.217 23 A C 2.076 179.611 177.584 -0.081 0.000 1.175 23 A CA 1.235 53.332 52.037 0.099 0.000 0.627 23 A CB -0.915 18.265 19.000 0.301 0.000 0.815 23 A HN 0.560 nan 8.150 nan 0.000 0.443 24 Y N 0.545 120.568 120.300 -0.461 0.000 2.181 24 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 24 Y C 2.333 177.999 175.900 -0.391 0.000 1.146 24 Y CA 2.172 59.761 58.100 -0.852 0.000 1.164 24 Y CB -0.285 37.701 38.460 -0.790 0.000 0.982 24 Y HN 0.515 nan 8.280 nan 0.000 0.515 25 E N 0.201 120.286 120.200 -0.191 0.000 2.110 25 E HA -0.274 4.076 4.350 0.000 0.000 0.193 25 E C 2.278 178.759 176.600 -0.197 0.000 0.988 25 E CA 1.420 57.711 56.400 -0.181 0.000 0.804 25 E CB -0.207 29.456 29.700 -0.061 0.000 0.745 25 E HN 0.470 nan 8.360 nan 0.000 0.458 26 K N -0.086 120.229 120.400 -0.143 0.000 2.097 26 K HA -0.120 4.201 4.320 0.000 0.000 0.206 26 K C 1.919 178.440 176.600 -0.131 0.000 1.049 26 K CA 1.171 57.400 56.287 -0.098 0.000 0.933 26 K CB -0.117 32.360 32.500 -0.038 0.000 0.717 26 K HN 0.152 nan 8.250 nan 0.000 0.442 27 A N 0.139 122.836 122.820 -0.205 0.000 2.016 27 A HA -0.069 4.251 4.320 0.000 0.000 0.217 27 A C 1.900 179.322 177.584 -0.270 0.000 1.162 27 A CA 1.761 53.683 52.037 -0.191 0.000 0.662 27 A CB -0.274 18.629 19.000 -0.161 0.000 0.812 27 A HN 0.576 nan 8.150 nan 0.000 0.450 28 T N -6.602 107.691 114.554 -0.434 0.000 2.975 28 T HA 0.422 4.772 4.350 0.000 0.000 0.261 28 T C 1.417 175.963 174.700 -0.255 0.000 0.984 28 T CA 1.085 62.941 62.100 -0.406 0.000 0.911 28 T CB 0.304 68.731 68.868 -0.735 0.000 1.127 28 T HN 1.643 nan 8.240 nan 0.000 0.514 29 G N 1.481 110.148 108.800 -0.221 0.000 2.189 29 G HA2 -0.254 3.707 3.960 0.000 0.000 0.267 29 G HA3 -0.254 3.707 3.960 0.000 0.000 0.267 29 G C 0.164 174.996 174.900 -0.112 0.000 0.975 29 G CA 0.491 45.511 45.100 -0.133 0.000 0.644 29 G HN 0.752 nan 8.290 nan 0.000 0.537 30 T N 3.111 117.575 114.554 -0.151 0.000 2.733 30 T HA 0.528 4.878 4.350 0.000 0.000 0.294 30 T C -2.185 172.512 174.700 -0.005 0.000 0.956 30 T CA -0.861 61.214 62.100 -0.042 0.000 0.987 30 T CB 2.169 71.075 68.868 0.063 0.000 0.920 30 T HN 0.097 nan 8.240 nan 0.000 0.470 31 P HA 0.330 nan 4.420 nan 0.000 0.272 31 P C -0.940 176.331 177.300 -0.049 0.000 1.230 31 P CA -0.490 62.596 63.100 -0.023 0.000 0.788 31 P CB 0.625 32.308 31.700 -0.028 0.000 0.949 32 V N 2.790 122.659 119.914 -0.076 0.000 2.588 32 V HA 0.497 4.617 4.120 0.000 0.000 0.304 32 V C -0.050 175.972 176.094 -0.120 0.000 1.042 32 V CA -0.566 61.617 62.300 -0.194 0.000 0.877 32 V CB 1.846 33.486 31.823 -0.306 0.000 0.996 32 V HN 0.367 nan 8.190 nan 0.000 0.425 33 R N 3.497 123.922 120.500 -0.125 0.000 2.288 33 R HA 0.688 5.028 4.340 0.000 0.000 0.326 33 R C -1.375 174.882 176.300 -0.073 0.000 0.959 33 R CA -0.276 55.785 56.100 -0.065 0.000 0.834 33 R CB 1.412 31.690 30.300 -0.036 0.000 1.157 33 R HN 0.524 nan 8.270 nan 0.000 0.470 34 V N 3.179 123.042 119.914 -0.086 0.000 2.435 34 V HA 0.525 4.645 4.120 0.000 0.000 0.290 34 V C -0.230 175.677 176.094 -0.312 0.000 1.030 34 V CA -0.687 61.484 62.300 -0.216 0.000 0.881 34 V CB 1.892 33.521 31.823 -0.323 0.000 0.983 34 V HN 0.791 nan 8.190 nan 0.000 0.445 35 S N 3.424 118.910 115.700 -0.356 0.000 2.472 35 S HA 0.744 5.215 4.470 0.000 0.000 0.303 35 S C -1.183 173.072 174.600 -0.575 0.000 1.099 35 S CA -0.400 57.555 58.200 -0.409 0.000 1.077 35 S CB 0.894 63.780 63.200 -0.523 0.000 1.031 35 S HN 0.541 nan 8.310 nan 0.000 0.487 36 Y N 1.180 121.423 120.300 -0.095 0.000 2.377 36 Y HA 0.772 5.322 4.550 0.000 0.000 0.339 36 Y C 0.397 176.247 175.900 -0.085 0.000 1.011 36 Y CA -0.493 57.581 58.100 -0.043 0.000 1.093 36 Y CB 1.676 40.145 38.460 0.014 0.000 1.201 36 Y HN 0.877 nan 8.280 nan 0.000 0.455 37 A N 0.953 123.832 122.820 0.098 0.000 2.511 37 A HA 0.799 5.119 4.320 0.000 0.000 0.293 37 A C -1.342 176.269 177.584 0.045 0.000 1.098 37 A CA -0.573 51.477 52.037 0.023 0.000 0.643 37 A CB -0.183 18.760 19.000 -0.095 0.000 1.302 37 A HN 1.015 nan 8.150 nan 0.000 0.446 38 A N 0.259 123.074 122.820 -0.008 0.000 2.520 38 A HA 0.474 4.795 4.320 0.000 0.000 0.235 38 A C 1.282 178.816 177.584 -0.084 0.000 1.065 38 A CA 0.656 52.676 52.037 -0.028 0.000 0.764 38 A CB -0.326 18.626 19.000 -0.080 0.000 1.002 38 A HN 1.509 nan 8.150 nan 0.000 0.502 39 S N 1.130 116.795 115.700 -0.058 0.000 2.400 39 S HA -0.195 4.275 4.470 0.000 0.000 0.232 39 S C 2.289 176.621 174.600 -0.446 0.000 1.025 39 S CA 1.692 59.895 58.200 0.006 0.000 0.993 39 S CB -0.449 62.800 63.200 0.081 0.000 0.808 39 S HN 1.049 nan 8.310 nan 0.000 0.478 40 S N 2.916 118.031 115.700 -0.975 0.000 2.348 40 S HA -0.092 4.379 4.470 0.000 0.000 0.221 40 S C 2.172 176.152 174.600 -1.034 0.000 1.033 40 S CA 0.974 58.056 58.200 -1.863 0.000 1.010 40 S CB -0.964 61.590 63.200 -1.076 0.000 0.891 40 S HN 0.545 nan 8.310 nan 0.000 0.442 41 A N 2.141 124.648 122.820 -0.521 0.000 1.908 41 A HA 0.027 4.347 4.320 0.000 0.000 0.218 41 A C 2.382 179.804 177.584 -0.270 0.000 1.181 41 A CA 1.680 53.529 52.037 -0.313 0.000 0.627 41 A CB -0.982 17.898 19.000 -0.199 0.000 0.818 41 A HN 0.536 nan 8.150 nan 0.000 0.445 42 L N -1.081 119.995 121.223 -0.245 0.000 2.027 42 L HA -0.157 4.183 4.340 0.000 0.000 0.206 42 L C 3.104 179.840 176.870 -0.223 0.000 1.074 42 L CA 1.078 55.830 54.840 -0.147 0.000 0.745 42 L CB -0.570 41.515 42.059 0.043 0.000 0.898 42 L HN 0.434 nan 8.230 nan 0.000 0.433 43 A N -0.373 122.187 122.820 -0.433 0.000 1.930 43 A HA -0.146 4.174 4.320 0.000 0.000 0.217 43 A C 2.384 179.934 177.584 -0.056 0.000 1.175 43 A CA 1.022 52.839 52.037 -0.368 0.000 0.627 43 A CB -0.350 18.639 19.000 -0.018 0.000 0.815 43 A HN 0.213 nan 8.150 nan 0.000 0.443 44 R N -0.126 120.292 120.500 -0.137 0.000 2.083 44 R HA -0.161 4.179 4.340 0.000 0.000 0.237 44 R C 2.251 178.551 176.300 0.000 0.000 1.137 44 R CA 1.868 57.964 56.100 -0.005 0.000 0.951 44 R CB -0.829 29.414 30.300 -0.095 0.000 0.851 44 R HN 0.755 nan 8.270 nan 0.000 0.434 45 Q N 0.018 119.803 119.800 -0.025 0.000 2.084 45 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 45 Q C 2.254 178.275 176.000 0.034 0.000 0.978 45 Q CA 1.295 57.122 55.803 0.040 0.000 0.844 45 Q CB -0.167 28.640 28.738 0.115 0.000 0.898 45 Q HN 0.329 nan 8.270 nan 0.000 0.426 46 I N 0.680 121.240 120.570 -0.017 0.000 2.179 46 I HA -0.252 3.918 4.170 0.000 0.000 0.242 46 I C 2.589 178.647 176.117 -0.098 0.000 1.088 46 I CA 0.991 62.218 61.300 -0.121 0.000 1.357 46 I CB -0.284 37.569 38.000 -0.245 0.000 1.051 46 I HN 0.242 nan 8.210 nan 0.000 0.409 47 E N 1.106 121.268 120.200 -0.063 0.000 2.153 47 E HA -0.257 4.093 4.350 0.000 0.000 0.194 47 E C 1.979 178.517 176.600 -0.103 0.000 0.988 47 E CA 1.463 57.786 56.400 -0.128 0.000 0.811 47 E CB -0.019 29.613 29.700 -0.114 0.000 0.746 47 E HN 0.583 nan 8.360 nan 0.000 0.466 48 Q N -1.376 118.398 119.800 -0.043 0.000 2.435 48 Q HA 0.024 4.364 4.340 0.000 0.000 0.207 48 Q C 1.044 177.024 176.000 -0.033 0.000 0.956 48 Q CA 0.698 56.484 55.803 -0.028 0.000 0.917 48 Q CB 0.442 29.177 28.738 -0.004 0.000 0.997 48 Q HN 0.464 nan 8.270 nan 0.000 0.497 49 G N -0.310 108.461 108.800 -0.048 0.000 2.273 49 G HA2 -0.151 3.809 3.960 0.000 0.000 0.162 49 G HA3 -0.151 3.809 3.960 0.000 0.000 0.162 49 G C 0.105 174.969 174.900 -0.060 0.000 1.006 49 G CA -0.340 44.729 45.100 -0.052 0.000 0.704 49 G HN 0.417 nan 8.290 nan 0.000 0.487 50 A N 1.624 124.415 122.820 -0.050 0.000 2.548 50 A HA 0.535 4.855 4.320 0.000 0.000 0.247 50 A C -0.961 176.494 177.584 -0.215 0.000 1.067 50 A CA 0.089 52.089 52.037 -0.062 0.000 0.757 50 A CB 0.087 19.137 19.000 0.083 0.000 0.996 50 A HN 0.208 nan 8.150 nan 0.000 0.504 51 P HA 0.262 nan 4.420 nan 0.000 0.218 51 P C 0.065 177.162 177.300 -0.338 0.000 1.793 51 P CA 0.184 63.157 63.100 -0.211 0.000 0.941 51 P CB -0.285 31.343 31.700 -0.120 0.000 1.919 52 A N 1.355 123.812 122.820 -0.606 0.000 2.511 52 A HA 0.058 4.378 4.320 0.000 0.000 0.242 52 A C 1.174 178.574 177.584 -0.306 0.000 1.069 52 A CA 0.188 51.811 52.037 -0.690 0.000 0.763 52 A CB 0.188 18.582 19.000 -1.010 0.000 1.001 52 A HN 0.197 nan 8.150 nan 0.000 0.498 53 D N 0.527 120.805 120.400 -0.203 0.000 2.216 53 D HA 0.105 4.746 4.640 0.000 0.000 0.208 53 D C 0.114 176.400 176.300 -0.023 0.000 0.960 53 D CA 1.310 55.253 54.000 -0.095 0.000 0.861 53 D CB 0.262 41.012 40.800 -0.084 0.000 0.985 53 D HN 0.261 nan 8.370 nan 0.000 0.493 54 V N 0.908 120.825 119.914 0.005 0.000 2.841 54 V HA 0.370 4.490 4.120 0.000 0.000 0.310 54 V C -1.258 174.964 176.094 0.215 0.000 1.090 54 V CA -0.997 61.377 62.300 0.123 0.000 0.930 54 V CB 2.848 34.789 31.823 0.196 0.000 1.014 54 V HN -0.084 nan 8.190 nan 0.000 0.425 55 F N 5.322 125.304 119.950 0.053 0.000 2.539 55 F HA 0.837 5.365 4.527 0.000 0.000 0.318 55 F C -1.482 174.370 175.800 0.087 0.000 1.135 55 F CA -1.386 56.667 58.000 0.088 0.000 0.915 55 F CB 1.675 40.723 39.000 0.080 0.000 1.176 55 F HN 0.294 nan 8.300 nan 0.000 0.440 56 L N 5.132 126.126 121.223 -0.383 0.000 2.319 56 L HA 0.507 4.847 4.340 0.000 0.000 0.281 56 L C 0.013 176.403 176.870 -0.800 0.000 1.005 56 L CA -0.327 54.215 54.840 -0.496 0.000 0.828 56 L CB 1.582 43.543 42.059 -0.162 0.000 1.227 56 L HN 0.625 nan 8.230 nan 0.000 0.415 57 S N 1.443 116.616 115.700 -0.878 0.000 2.608 57 S HA 0.701 5.171 4.470 0.000 0.000 0.291 57 S C 0.982 175.386 174.600 -0.326 0.000 1.146 57 S CA 0.005 57.860 58.200 -0.575 0.000 1.043 57 S CB 1.625 64.601 63.200 -0.373 0.000 1.037 57 S HN 0.690 nan 8.310 nan 0.000 0.520 58 A N 2.305 124.931 122.820 -0.324 0.000 2.251 58 A HA 0.268 4.588 4.320 0.000 0.000 0.209 58 A C 0.163 177.534 177.584 -0.355 0.000 1.187 58 A CA 0.492 52.048 52.037 -0.801 0.000 0.823 58 A CB -0.519 18.235 19.000 -0.409 0.000 0.846 58 A HN 0.889 nan 8.150 nan 0.000 0.486 59 D N -2.954 117.386 120.400 -0.100 0.000 2.579 59 D HA 0.374 5.015 4.640 0.000 0.000 0.257 59 D C 0.391 176.717 176.300 0.044 0.000 1.176 59 D CA -0.719 53.297 54.000 0.027 0.000 0.914 59 D CB 0.202 40.971 40.800 -0.052 0.000 1.431 59 D HN -0.107 nan 8.370 nan 0.000 0.454 60 L N -0.290 120.963 121.223 0.050 0.000 2.156 60 L HA 0.025 4.365 4.340 0.000 0.000 0.208 60 L C 2.357 179.261 176.870 0.058 0.000 1.095 60 L CA 0.969 55.840 54.840 0.051 0.000 0.770 60 L CB -0.303 41.781 42.059 0.041 0.000 0.914 60 L HN 0.606 nan 8.230 nan 0.000 0.439 61 E N -0.005 120.195 120.200 -0.001 0.000 2.058 61 E HA -0.262 4.089 4.350 0.000 0.000 0.194 61 E C 2.052 178.604 176.600 -0.080 0.000 0.997 61 E CA 1.779 58.115 56.400 -0.105 0.000 0.801 61 E CB -0.151 29.393 29.700 -0.259 0.000 0.746 61 E HN 0.434 nan 8.360 nan 0.000 0.450 62 W N -0.352 121.012 121.300 0.107 0.000 2.519 62 W HA -0.057 4.603 4.660 -0.000 0.000 0.266 62 W C 2.219 178.963 176.519 0.374 0.000 1.253 62 W CA 0.322 57.800 57.345 0.222 0.000 1.274 62 W CB -0.025 29.569 29.460 0.223 0.000 1.114 62 W HN 0.235 nan 8.180 nan 0.000 0.596 63 M N 0.380 120.261 119.600 0.469 0.000 2.193 63 M HA -0.119 4.361 4.480 0.000 0.000 0.265 63 M C 1.363 177.823 176.300 0.267 0.000 1.071 63 M CA 1.861 57.400 55.300 0.397 0.000 1.140 63 M CB -0.672 32.057 32.600 0.216 0.000 1.369 63 M HN -0.259 nan 8.290 nan 0.000 0.423 64 D N -0.945 119.561 120.400 0.177 0.000 2.149 64 D HA -0.223 4.417 4.640 0.000 0.000 0.198 64 D C 1.836 178.211 176.300 0.125 0.000 0.990 64 D CA 1.393 55.456 54.000 0.105 0.000 0.839 64 D CB -0.632 40.195 40.800 0.045 0.000 0.948 64 D HN 0.511 nan 8.370 nan 0.000 0.460 65 Y N 1.386 121.712 120.300 0.044 0.000 2.114 65 Y HA -0.210 4.341 4.550 0.000 0.000 0.282 65 Y C 2.127 178.145 175.900 0.197 0.000 1.165 65 Y CA 1.496 59.639 58.100 0.071 0.000 1.148 65 Y CB -0.436 38.038 38.460 0.023 0.000 0.972 65 Y HN -0.053 nan 8.280 nan 0.000 0.504 66 L N -0.076 121.244 121.223 0.163 0.000 2.109 66 L HA -0.197 4.143 4.340 0.000 0.000 0.207 66 L C 2.652 179.543 176.870 0.035 0.000 1.086 66 L CA 1.653 56.521 54.840 0.046 0.000 0.760 66 L CB -0.644 41.498 42.059 0.138 0.000 0.910 66 L HN 0.310 nan 8.230 nan 0.000 0.437 67 Q N -0.149 119.689 119.800 0.064 0.000 2.079 67 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 67 Q C 2.356 178.350 176.000 -0.011 0.000 0.974 67 Q CA 1.350 57.176 55.803 0.037 0.000 0.840 67 Q CB -0.023 28.745 28.738 0.050 0.000 0.898 67 Q HN 0.348 nan 8.270 nan 0.000 0.430 68 Q N 0.017 119.788 119.800 -0.050 0.000 2.124 68 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 68 Q C 0.972 176.857 176.000 -0.192 0.000 0.977 68 Q CA 1.698 57.427 55.803 -0.124 0.000 0.850 68 Q CB -0.134 28.509 28.738 -0.157 0.000 0.901 68 Q HN 0.614 nan 8.270 nan 0.000 0.429 69 H N -1.367 117.588 119.070 -0.191 0.000 2.556 69 H HA 0.109 4.665 4.556 0.000 0.000 0.268 69 H C 0.991 176.252 175.328 -0.112 0.000 0.996 69 H CA 0.691 56.628 56.048 -0.186 0.000 1.157 69 H CB 0.074 29.659 29.762 -0.296 0.000 1.355 69 H HN 0.547 nan 8.280 nan 0.000 0.597 70 G N 0.233 109.041 108.800 0.013 0.000 2.148 70 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 70 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 70 G C 0.901 175.808 174.900 0.012 0.000 0.981 70 G CA 0.549 45.653 45.100 0.007 0.000 0.670 70 G HN 0.425 nan 8.290 nan 0.000 0.528 71 L N -0.816 120.416 121.223 0.015 0.000 2.446 71 L HA 0.345 4.685 4.340 0.000 0.000 0.219 71 L C 0.736 177.617 176.870 0.019 0.000 1.116 71 L CA 0.380 55.221 54.840 0.001 0.000 0.844 71 L CB 0.406 42.448 42.059 -0.028 0.000 0.970 71 L HN 0.155 nan 8.230 nan 0.000 0.457 72 V N 0.772 120.709 119.914 0.039 0.000 2.638 72 V HA 0.360 4.480 4.120 0.000 0.000 0.306 72 V C -0.264 175.858 176.094 0.047 0.000 1.052 72 V CA -0.595 61.741 62.300 0.060 0.000 0.885 72 V CB 2.613 34.497 31.823 0.101 0.000 0.999 72 V HN -0.012 nan 8.190 nan 0.000 0.424 73 L N 6.790 128.040 121.223 0.045 0.000 2.325 73 L HA 0.424 4.764 4.340 0.000 0.000 0.279 73 L C -1.096 175.801 176.870 0.045 0.000 1.054 73 L CA -1.668 53.194 54.840 0.037 0.000 0.804 73 L CB 1.908 43.985 42.059 0.030 0.000 1.200 73 L HN 0.432 nan 8.230 nan 0.000 0.436 74 P HA -0.242 nan 4.420 nan 0.000 0.216 74 P C 1.156 178.485 177.300 0.047 0.000 1.150 74 P CA 1.522 64.647 63.100 0.042 0.000 0.843 74 P CB 0.209 31.927 31.700 0.029 0.000 0.787 75 A N -0.313 122.530 122.820 0.039 0.000 2.125 75 A HA -0.166 4.155 4.320 0.000 0.000 0.219 75 A C 2.010 179.626 177.584 0.052 0.000 1.156 75 A CA 1.245 53.304 52.037 0.036 0.000 0.671 75 A CB -0.959 18.056 19.000 0.026 0.000 0.794 75 A HN 0.300 nan 8.150 nan 0.000 0.459 76 Q N -1.325 118.514 119.800 0.066 0.000 2.198 76 Q HA 0.161 4.501 4.340 0.000 0.000 0.209 76 Q C 0.297 176.366 176.000 0.115 0.000 0.848 76 Q CA -0.187 55.667 55.803 0.085 0.000 0.974 76 Q CB 0.493 29.273 28.738 0.070 0.000 1.115 76 Q HN 0.601 nan 8.270 nan 0.000 0.494 77 R N 1.304 121.877 120.500 0.121 0.000 2.686 77 R HA 0.325 4.665 4.340 0.000 0.000 0.286 77 R C -1.495 174.912 176.300 0.178 0.000 0.969 77 R CA -0.339 55.830 56.100 0.114 0.000 0.898 77 R CB 1.295 31.642 30.300 0.079 0.000 1.183 77 R HN 0.115 nan 8.270 nan 0.000 0.456 78 H N 0.676 119.745 119.070 -0.002 0.000 3.014 78 H HA 0.313 4.869 4.556 0.000 0.000 0.337 78 H C -1.430 173.882 175.328 -0.026 0.000 1.320 78 H CA -1.017 55.024 56.048 -0.012 0.000 1.128 78 H CB 0.856 30.607 29.762 -0.019 0.000 1.862 78 H HN 0.498 nan 8.280 nan 0.000 0.536 79 N N 0.762 119.451 118.700 -0.018 0.000 2.520 79 N HA 0.128 4.868 4.740 0.000 0.000 0.273 79 N C 0.618 176.058 175.510 -0.117 0.000 1.155 79 N CA -0.339 52.662 53.050 -0.082 0.000 0.967 79 N CB 2.106 40.597 38.487 0.006 0.000 1.092 79 N HN 0.557 nan 8.380 nan 0.000 0.457 80 L N 2.353 123.452 121.223 -0.207 0.000 2.515 80 L HA 0.440 4.780 4.340 0.000 0.000 0.202 80 L C -0.307 176.426 176.870 -0.228 0.000 1.056 80 L CA 0.969 55.655 54.840 -0.257 0.000 0.847 80 L CB 0.277 42.075 42.059 -0.434 0.000 1.131 80 L HN 0.424 nan 8.230 nan 0.000 0.484 81 L N -1.323 119.778 121.223 -0.203 0.000 2.359 81 L HA 0.764 5.104 4.340 0.000 0.000 0.256 81 L C -0.348 176.555 176.870 0.056 0.000 1.026 81 L CA -0.589 54.139 54.840 -0.186 0.000 0.828 81 L CB 1.805 43.512 42.059 -0.587 0.000 1.406 81 L HN 0.010 nan 8.230 nan 0.000 0.413 82 G N -0.308 108.549 108.800 0.096 0.000 2.714 82 G HA2 0.640 4.600 3.960 0.000 0.000 0.292 82 G HA3 0.640 4.600 3.960 0.000 0.000 0.292 82 G C -1.701 173.296 174.900 0.161 0.000 1.308 82 G CA -0.290 44.900 45.100 0.151 0.000 0.964 82 G HN 0.440 nan 8.290 nan 0.000 0.484 83 N N -1.759 117.000 118.700 0.099 0.000 2.934 83 N HA 0.626 5.366 4.740 0.000 0.000 0.253 83 N C -0.593 174.936 175.510 0.032 0.000 1.466 83 N CA -0.177 52.888 53.050 0.025 0.000 0.858 83 N CB 2.130 40.604 38.487 -0.021 0.000 1.459 83 N HN 0.777 nan 8.380 nan 0.000 0.532 84 T N -1.443 113.143 114.554 0.054 0.000 2.950 84 T HA 0.703 5.053 4.350 0.000 0.000 0.288 84 T C -0.652 174.131 174.700 0.138 0.000 1.035 84 T CA -0.628 61.536 62.100 0.106 0.000 1.028 84 T CB 1.498 70.421 68.868 0.092 0.000 1.109 84 T HN 0.264 nan 8.240 nan 0.000 0.514 85 L N 2.548 123.851 121.223 0.134 0.000 2.313 85 L HA 0.733 5.073 4.340 0.000 0.000 0.283 85 L C -0.555 176.496 176.870 0.301 0.000 1.013 85 L CA -0.602 54.289 54.840 0.086 0.000 0.816 85 L CB 1.412 43.352 42.059 -0.199 0.000 1.236 85 L HN 0.833 nan 8.230 nan 0.000 0.419 86 V N 2.671 122.739 119.914 0.257 0.000 2.914 86 V HA 0.635 4.755 4.120 0.000 0.000 0.314 86 V C -0.932 175.352 176.094 0.316 0.000 1.084 86 V CA -1.067 61.388 62.300 0.258 0.000 0.963 86 V CB 1.871 33.758 31.823 0.106 0.000 1.025 86 V HN 0.691 nan 8.190 nan 0.000 0.432 87 L N 4.455 125.776 121.223 0.165 0.000 2.264 87 L HA 0.773 5.114 4.340 0.000 0.000 0.289 87 L C -0.103 176.798 176.870 0.051 0.000 1.044 87 L CA 0.069 54.993 54.840 0.140 0.000 0.807 87 L CB 1.193 43.206 42.059 -0.077 0.000 1.192 87 L HN 0.915 nan 8.230 nan 0.000 0.425 88 V N 2.531 122.482 119.914 0.062 0.000 2.960 88 V HA 1.066 5.186 4.120 0.000 0.000 0.315 88 V C -0.251 175.857 176.094 0.023 0.000 1.087 88 V CA -0.234 62.085 62.300 0.031 0.000 0.982 88 V CB 1.233 33.073 31.823 0.028 0.000 1.039 88 V HN 1.030 nan 8.190 nan 0.000 0.437 89 A N 2.658 125.486 122.820 0.012 0.000 2.527 89 A HA 1.019 5.339 4.320 0.000 0.000 0.293 89 A C -3.117 174.470 177.584 0.006 0.000 1.117 89 A CA -2.140 49.902 52.037 0.009 0.000 0.723 89 A CB 1.664 20.666 19.000 0.004 0.000 1.313 89 A HN 0.734 nan 8.150 nan 0.000 0.411 90 P HA 0.160 nan 4.420 nan 0.000 0.266 90 P C 0.880 178.181 177.300 0.002 0.000 1.193 90 P CA 0.878 63.980 63.100 0.004 0.000 0.770 90 P CB 0.648 32.350 31.700 0.003 0.000 0.836 91 A N 2.688 125.509 122.820 0.001 0.000 1.940 91 A HA -0.206 4.114 4.320 0.000 0.000 0.219 91 A C 2.076 179.659 177.584 -0.001 0.000 1.176 91 A CA 2.372 54.408 52.037 -0.000 0.000 0.631 91 A CB -1.651 17.349 19.000 0.000 0.000 0.814 91 A HN 0.620 nan 8.150 nan 0.000 0.446 92 S N -0.681 115.019 115.700 -0.001 0.000 2.489 92 S HA 0.052 4.522 4.470 0.000 0.000 0.228 92 S C 1.150 175.749 174.600 -0.002 0.000 0.995 92 S CA 0.643 58.842 58.200 -0.001 0.000 0.934 92 S CB -0.715 62.485 63.200 -0.001 0.000 0.771 92 S HN 0.520 nan 8.310 nan 0.000 0.522 93 S N 1.452 117.151 115.700 -0.001 0.000 2.558 93 S HA 0.155 4.626 4.470 0.000 0.000 0.288 93 S C 0.646 175.244 174.600 -0.003 0.000 1.318 93 S CA -0.348 57.850 58.200 -0.002 0.000 1.056 93 S CB 0.293 63.493 63.200 -0.001 0.000 0.853 93 S HN 0.294 nan 8.310 nan 0.000 0.505 94 K N 3.661 124.059 120.400 -0.004 0.000 2.397 94 K HA 0.276 4.596 4.320 0.000 0.000 0.202 94 K C -0.019 176.577 176.600 -0.007 0.000 1.022 94 K CA -0.075 56.209 56.287 -0.005 0.000 1.141 94 K CB -0.257 32.240 32.500 -0.005 0.000 0.857 94 K HN 0.595 nan 8.250 nan 0.000 0.514 95 L N 2.728 123.947 121.223 -0.006 0.000 2.490 95 L HA -0.008 4.332 4.340 0.000 0.000 0.274 95 L C 0.349 177.211 176.870 -0.012 0.000 1.201 95 L CA 0.398 55.234 54.840 -0.008 0.000 0.869 95 L CB 0.254 42.310 42.059 -0.006 0.000 1.123 95 L HN -0.130 nan 8.230 nan 0.000 0.484 96 R N 3.823 124.314 120.500 -0.014 0.000 2.393 96 R HA 0.634 4.974 4.340 0.000 0.000 0.315 96 R C -1.210 175.077 176.300 -0.023 0.000 0.952 96 R CA -0.691 55.397 56.100 -0.020 0.000 0.842 96 R CB 1.707 31.997 30.300 -0.017 0.000 1.163 96 R HN 0.289 nan 8.270 nan 0.000 0.450 97 V N 1.804 121.698 119.914 -0.034 0.000 2.686 97 V HA 0.195 4.315 4.120 0.000 0.000 0.306 97 V C -0.753 175.303 176.094 -0.062 0.000 1.065 97 V CA -0.988 61.289 62.300 -0.039 0.000 0.894 97 V CB 2.523 34.324 31.823 -0.036 0.000 1.004 97 V HN 0.583 nan 8.190 nan 0.000 0.424 98 D N 5.937 126.306 120.400 -0.052 0.000 2.373 98 D HA 0.459 5.099 4.640 0.000 0.000 0.227 98 D C -1.671 174.590 176.300 -0.065 0.000 1.091 98 D CA -2.173 51.787 54.000 -0.067 0.000 0.840 98 D CB 2.402 43.177 40.800 -0.041 0.000 1.060 98 D HN 0.199 nan 8.370 nan 0.000 0.502 99 P HA -0.056 nan 4.420 nan 0.000 0.222 99 P C 1.175 178.486 177.300 0.019 0.000 1.147 99 P CA 0.698 63.753 63.100 -0.076 0.000 0.790 99 P CB 0.276 31.798 31.700 -0.297 0.000 0.780 100 R N -0.201 120.298 120.500 -0.001 0.000 2.115 100 R HA 0.073 4.413 4.340 0.000 0.000 0.230 100 R C 0.984 177.300 176.300 0.028 0.000 1.111 100 R CA 0.528 56.644 56.100 0.027 0.000 0.976 100 R CB -0.582 29.724 30.300 0.010 0.000 0.870 100 R HN 0.141 nan 8.270 nan 0.000 0.445 101 A N 2.472 125.300 122.820 0.014 0.000 2.450 101 A HA 0.252 4.572 4.320 0.000 0.000 0.255 101 A C -2.222 175.377 177.584 0.025 0.000 1.096 101 A CA -1.366 50.679 52.037 0.015 0.000 0.778 101 A CB 0.082 19.084 19.000 0.004 0.000 1.031 101 A HN -0.048 nan 8.150 nan 0.000 0.494 102 P HA 0.232 nan 4.420 nan 0.000 0.262 102 P C 1.066 178.379 177.300 0.022 0.000 1.199 102 P CA 1.818 64.935 63.100 0.028 0.000 0.763 102 P CB 0.628 32.342 31.700 0.023 0.000 0.790 103 G N 3.352 112.168 108.800 0.026 0.000 2.184 103 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 103 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 103 G C 1.210 176.120 174.900 0.016 0.000 0.975 103 G CA 0.482 45.593 45.100 0.017 0.000 0.642 103 G HN 0.636 nan 8.290 nan 0.000 0.536 104 A N 0.196 123.028 122.820 0.019 0.000 1.877 104 A HA 0.176 4.496 4.320 0.000 0.000 0.216 104 A C 2.377 179.970 177.584 0.016 0.000 1.186 104 A CA 1.917 53.962 52.037 0.012 0.000 0.620 104 A CB -0.358 18.647 19.000 0.007 0.000 0.822 104 A HN 0.789 nan 8.150 nan 0.000 0.443 105 I N -0.345 120.244 120.570 0.032 0.000 2.179 105 I HA -0.271 3.899 4.170 0.000 0.000 0.242 105 I C 3.014 179.147 176.117 0.026 0.000 1.088 105 I CA 1.060 62.385 61.300 0.042 0.000 1.357 105 I CB -0.446 37.606 38.000 0.088 0.000 1.051 105 I HN 0.361 nan 8.210 nan 0.000 0.409 106 A N 0.808 123.639 122.820 0.018 0.000 1.883 106 A HA -0.294 4.026 4.320 0.000 0.000 0.217 106 A C 2.385 179.967 177.584 -0.002 0.000 1.186 106 A CA 2.150 54.186 52.037 -0.000 0.000 0.624 106 A CB -0.625 18.368 19.000 -0.011 0.000 0.822 106 A HN 0.366 nan 8.150 nan 0.000 0.444 107 K N -0.393 120.008 120.400 0.001 0.000 2.063 107 K HA -0.111 4.209 4.320 0.000 0.000 0.208 107 K C 1.975 178.574 176.600 -0.001 0.000 1.048 107 K CA 1.311 57.598 56.287 -0.001 0.000 0.928 107 K CB -0.318 32.182 32.500 0.000 0.000 0.713 107 K HN 0.388 nan 8.250 nan 0.000 0.442 108 A N 0.744 123.566 122.820 0.003 0.000 2.119 108 A HA -0.010 4.311 4.320 0.000 0.000 0.217 108 A C 1.840 179.426 177.584 0.003 0.000 1.153 108 A CA 0.727 52.765 52.037 0.002 0.000 0.692 108 A CB -0.357 18.645 19.000 0.004 0.000 0.799 108 A HN 0.312 nan 8.150 nan 0.000 0.458 109 L N -1.162 120.063 121.223 0.002 0.000 2.465 109 L HA 0.142 4.482 4.340 0.000 0.000 0.224 109 L C 1.651 178.519 176.870 -0.004 0.000 1.145 109 L CA 0.368 55.207 54.840 -0.001 0.000 0.834 109 L CB -1.107 40.949 42.059 -0.004 0.000 0.944 109 L HN 0.612 nan 8.230 nan 0.000 0.451 110 G N 0.598 109.395 108.800 -0.005 0.000 2.598 110 G HA2 -0.363 3.598 3.960 0.000 0.000 0.244 110 G HA3 -0.363 3.598 3.960 0.000 0.000 0.244 110 G C 0.502 175.397 174.900 -0.008 0.000 1.302 110 G CA 0.403 45.499 45.100 -0.006 0.000 0.903 110 G HN 0.304 nan 8.290 nan 0.000 0.575 111 E N -0.328 119.867 120.200 -0.008 0.000 2.112 111 E HA -0.018 4.332 4.350 0.000 0.000 0.190 111 E C 1.697 178.290 176.600 -0.012 0.000 0.979 111 E CA 1.117 57.511 56.400 -0.010 0.000 0.814 111 E CB -0.070 29.625 29.700 -0.008 0.000 0.762 111 E HN 0.426 nan 8.360 nan 0.000 0.460 112 N N -0.323 118.371 118.700 -0.010 0.000 2.159 112 N HA 0.081 4.822 4.740 0.000 0.000 0.217 112 N C 0.202 175.706 175.510 -0.011 0.000 1.223 112 N CA 0.224 53.267 53.050 -0.011 0.000 0.896 112 N CB 1.201 39.683 38.487 -0.009 0.000 1.064 112 N HN -0.013 nan 8.380 nan 0.000 0.518 113 G N 0.845 109.640 108.800 -0.010 0.000 2.544 113 G HA2 0.296 4.256 3.960 0.000 0.000 0.242 113 G HA3 0.296 4.256 3.960 0.000 0.000 0.242 113 G C 0.015 174.908 174.900 -0.011 0.000 1.247 113 G CA -0.154 44.942 45.100 -0.007 0.000 0.840 113 G HN 0.099 nan 8.290 nan 0.000 0.578 114 R N -0.176 120.319 120.500 -0.008 0.000 2.854 114 R HA 0.419 4.759 4.340 0.000 0.000 0.271 114 R C -1.100 175.200 176.300 -0.001 0.000 0.996 114 R CA -1.030 55.063 56.100 -0.010 0.000 0.961 114 R CB 2.041 32.333 30.300 -0.012 0.000 1.182 114 R HN 0.385 nan 8.270 nan 0.000 0.479 115 L N 1.925 123.148 121.223 0.001 0.000 2.260 115 L HA 0.400 4.740 4.340 0.000 0.000 0.289 115 L C -0.489 176.393 176.870 0.019 0.000 1.057 115 L CA 0.047 54.898 54.840 0.018 0.000 0.811 115 L CB 1.088 43.164 42.059 0.029 0.000 1.184 115 L HN 0.756 nan 8.230 nan 0.000 0.429 116 A N 5.955 128.787 122.820 0.020 0.000 2.404 116 A HA 0.587 4.908 4.320 0.000 0.000 0.273 116 A C -0.384 177.207 177.584 0.012 0.000 1.144 116 A CA 0.190 52.235 52.037 0.013 0.000 0.806 116 A CB -0.152 18.854 19.000 0.010 0.000 1.080 116 A HN 1.112 nan 8.150 nan 0.000 0.509 117 V N 0.336 120.256 119.914 0.009 0.000 3.147 117 V HA 0.900 5.021 4.120 0.000 0.000 0.306 117 V C 0.393 176.485 176.094 -0.004 0.000 1.209 117 V CA -0.411 61.889 62.300 -0.000 0.000 1.023 117 V CB 1.049 32.890 31.823 0.029 0.000 1.059 117 V HN 1.378 nan 8.190 nan 0.000 0.435 118 G N 0.703 109.488 108.800 -0.024 0.000 2.491 118 G HA2 0.371 4.331 3.960 0.000 0.000 0.238 118 G HA3 0.371 4.331 3.960 0.000 0.000 0.238 118 G C -0.047 174.860 174.900 0.012 0.000 1.277 118 G CA -0.001 45.092 45.100 -0.011 0.000 0.851 118 G HN 1.165 nan 8.290 nan 0.000 0.573 119 Q N -0.089 119.721 119.800 0.017 0.000 2.339 119 Q HA 0.012 4.352 4.340 0.000 0.000 0.308 119 Q C 1.841 177.864 176.000 0.039 0.000 1.097 119 Q CA 1.132 56.955 55.803 0.033 0.000 1.007 119 Q CB 0.462 29.215 28.738 0.025 0.000 1.051 119 Q HN 0.683 nan 8.270 nan 0.000 0.381 120 T N 0.427 115.019 114.554 0.064 0.000 2.951 120 T HA -0.007 4.343 4.350 0.000 0.000 0.268 120 T C 1.363 176.060 174.700 -0.005 0.000 1.073 120 T CA 0.741 62.865 62.100 0.041 0.000 1.134 120 T CB -0.034 68.910 68.868 0.126 0.000 0.884 120 T HN 0.513 nan 8.240 nan 0.000 0.479 121 A N 1.142 123.978 122.820 0.026 0.000 2.178 121 A HA 0.343 4.663 4.320 0.000 0.000 0.211 121 A C 2.381 179.995 177.584 0.050 0.000 1.157 121 A CA 1.046 53.090 52.037 0.011 0.000 0.780 121 A CB -0.244 18.771 19.000 0.026 0.000 0.828 121 A HN 0.700 nan 8.150 nan 0.000 0.476 122 S N -2.261 113.498 115.700 0.098 0.000 3.171 122 S HA 0.192 4.662 4.470 0.000 0.000 0.258 122 S C 0.197 174.943 174.600 0.244 0.000 1.083 122 S CA 0.286 58.629 58.200 0.239 0.000 0.801 122 S CB -0.426 62.890 63.200 0.193 0.000 0.831 122 S HN 0.073 nan 8.310 nan 0.000 0.462 123 V N 5.032 124.994 119.914 0.080 0.000 2.521 123 V HA 0.212 4.332 4.120 0.000 0.000 0.286 123 V C -1.428 174.691 176.094 0.041 0.000 1.034 123 V CA -1.109 61.208 62.300 0.029 0.000 1.045 123 V CB 0.825 32.651 31.823 0.005 0.000 0.974 123 V HN 0.230 nan 8.190 nan 0.000 0.480 124 P HA -0.210 nan 4.420 nan 0.000 0.215 124 P C 1.541 178.832 177.300 -0.015 0.000 1.157 124 P CA 1.988 65.066 63.100 -0.038 0.000 0.874 124 P CB 0.175 31.928 31.700 0.089 0.000 0.790 125 A N -0.550 122.349 122.820 0.131 0.000 1.972 125 A HA -0.084 4.237 4.320 0.000 0.000 0.219 125 A C 2.445 179.987 177.584 -0.070 0.000 1.169 125 A CA 2.031 54.045 52.037 -0.038 0.000 0.635 125 A CB -1.773 17.016 19.000 -0.352 0.000 0.810 125 A HN 0.298 nan 8.150 nan 0.000 0.446 126 G N -1.186 107.584 108.800 -0.049 0.000 2.394 126 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 126 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 126 G C 1.904 176.759 174.900 -0.075 0.000 1.165 126 G CA 1.315 46.390 45.100 -0.042 0.000 0.784 126 G HN 0.537 nan 8.290 nan 0.000 0.535 127 S N -0.479 115.149 115.700 -0.119 0.000 2.355 127 S HA -0.090 4.380 4.470 0.000 0.000 0.222 127 S C 2.202 176.694 174.600 -0.181 0.000 1.031 127 S CA 1.190 59.277 58.200 -0.189 0.000 0.993 127 S CB -0.397 62.651 63.200 -0.253 0.000 0.859 127 S HN 0.411 nan 8.310 nan 0.000 0.453 128 Y N 1.851 122.086 120.300 -0.108 0.000 2.181 128 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 128 Y C 2.757 178.511 175.900 -0.243 0.000 1.146 128 Y CA 0.668 58.670 58.100 -0.164 0.000 1.164 128 Y CB -1.164 37.152 38.460 -0.239 0.000 0.982 128 Y HN 0.354 nan 8.280 nan 0.000 0.515 129 A N 0.115 122.871 122.820 -0.107 0.000 1.877 129 A HA -0.146 4.174 4.320 0.000 0.000 0.216 129 A C 2.495 179.983 177.584 -0.161 0.000 1.186 129 A CA 2.100 54.002 52.037 -0.226 0.000 0.620 129 A CB -1.313 17.590 19.000 -0.162 0.000 0.822 129 A HN 0.399 nan 8.150 nan 0.000 0.443 130 A N -0.265 122.462 122.820 -0.156 0.000 1.933 130 A HA 0.171 4.491 4.320 0.000 0.000 0.218 130 A C 2.505 179.881 177.584 -0.347 0.000 1.175 130 A CA 2.102 53.927 52.037 -0.353 0.000 0.628 130 A CB -1.020 17.602 19.000 -0.631 0.000 0.814 130 A HN 1.072 nan 8.150 nan 0.000 0.444 131 A N -0.022 122.667 122.820 -0.217 0.000 1.883 131 A HA 0.115 4.435 4.320 0.000 0.000 0.217 131 A C 2.530 180.089 177.584 -0.042 0.000 1.186 131 A CA 2.285 54.249 52.037 -0.121 0.000 0.624 131 A CB -1.090 17.900 19.000 -0.017 0.000 0.822 131 A HN 1.074 nan 8.150 nan 0.000 0.444 132 A N -0.402 122.402 122.820 -0.027 0.000 1.902 132 A HA -0.028 4.292 4.320 0.000 0.000 0.217 132 A C 2.185 179.801 177.584 0.053 0.000 1.181 132 A CA 1.485 53.527 52.037 0.009 0.000 0.623 132 A CB -0.635 18.243 19.000 -0.203 0.000 0.818 132 A HN 0.471 nan 8.150 nan 0.000 0.443 133 L N -1.069 120.168 121.223 0.023 0.000 2.042 133 L HA -0.217 4.123 4.340 0.000 0.000 0.210 133 L C 2.898 179.896 176.870 0.213 0.000 1.076 133 L CA 1.541 56.497 54.840 0.193 0.000 0.749 133 L CB -0.452 41.815 42.059 0.347 0.000 0.893 133 L HN 0.366 nan 8.230 nan 0.000 0.432 134 R N -0.258 120.298 120.500 0.093 0.000 2.073 134 R HA -0.183 4.157 4.340 0.000 0.000 0.234 134 R C 2.353 178.697 176.300 0.074 0.000 1.134 134 R CA 1.202 57.338 56.100 0.060 0.000 0.952 134 R CB -0.223 29.997 30.300 -0.133 0.000 0.850 134 R HN 0.038 nan 8.270 nan 0.000 0.433 135 K N 1.051 121.486 120.400 0.058 0.000 2.057 135 K HA -0.055 4.266 4.320 0.000 0.000 0.207 135 K C 1.689 178.343 176.600 0.089 0.000 1.049 135 K CA 1.309 57.634 56.287 0.063 0.000 0.931 135 K CB -0.178 32.358 32.500 0.060 0.000 0.714 135 K HN 0.126 nan 8.250 nan 0.000 0.440 136 L N -0.792 120.509 121.223 0.129 0.000 2.599 136 L HA 0.156 4.497 4.340 0.000 0.000 0.230 136 L C 0.932 177.875 176.870 0.120 0.000 1.141 136 L CA 0.399 55.320 54.840 0.134 0.000 0.877 136 L CB -0.387 41.785 42.059 0.189 0.000 1.009 136 L HN 0.451 nan 8.230 nan 0.000 0.447 137 G N 0.086 108.961 108.800 0.124 0.000 2.176 137 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 137 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 137 G C 0.762 175.742 174.900 0.133 0.000 1.024 137 G CA 0.194 45.365 45.100 0.118 0.000 0.755 137 G HN 0.366 nan 8.290 nan 0.000 0.507 138 Q N -1.355 118.549 119.800 0.173 0.000 2.281 138 Q HA 0.145 4.485 4.340 0.000 0.000 0.215 138 Q C 1.908 178.018 176.000 0.183 0.000 0.867 138 Q CA 0.193 56.091 55.803 0.158 0.000 0.940 138 Q CB -0.199 28.641 28.738 0.171 0.000 1.111 138 Q HN 0.822 nan 8.270 nan 0.000 0.513 139 W N 2.351 123.673 121.300 0.036 0.000 2.317 139 W HA -0.245 4.415 4.660 0.000 0.000 0.318 139 W C 0.292 176.822 176.519 0.018 0.000 1.227 139 W CA 1.813 59.172 57.345 0.022 0.000 1.269 139 W CB 0.193 29.663 29.460 0.015 0.000 1.155 139 W HN 0.132 nan 8.180 nan 0.000 0.484 140 D N 0.036 120.410 120.400 -0.044 0.000 2.144 140 D HA -0.192 4.448 4.640 0.000 0.000 0.199 140 D C 2.385 178.576 176.300 -0.182 0.000 0.984 140 D CA 2.237 56.137 54.000 -0.167 0.000 0.834 140 D CB -0.724 40.066 40.800 -0.016 0.000 0.955 140 D HN 0.220 nan 8.370 nan 0.000 0.465 141 S N -0.099 115.542 115.700 -0.099 0.000 2.474 141 S HA -0.091 4.379 4.470 0.000 0.000 0.235 141 S C 1.826 176.355 174.600 -0.119 0.000 0.997 141 S CA 1.182 59.335 58.200 -0.079 0.000 0.949 141 S CB -0.122 63.065 63.200 -0.022 0.000 0.766 141 S HN 0.232 nan 8.310 nan 0.000 0.517 142 V N -1.144 118.652 119.914 -0.196 0.000 3.451 142 V HA 0.311 4.431 4.120 0.000 0.000 0.288 142 V C 2.057 177.923 176.094 -0.380 0.000 1.502 142 V CA 0.463 62.640 62.300 -0.205 0.000 1.026 142 V CB -0.370 31.396 31.823 -0.095 0.000 0.840 142 V HN 0.501 nan 8.190 nan 0.000 0.437 143 S N 1.746 117.034 115.700 -0.686 0.000 2.400 143 S HA -0.186 4.284 4.470 0.000 0.000 0.232 143 S C 1.332 175.662 174.600 -0.449 0.000 1.025 143 S CA 2.081 59.700 58.200 -0.968 0.000 0.993 143 S CB -1.123 61.245 63.200 -1.387 0.000 0.808 143 S HN 0.773 nan 8.310 nan 0.000 0.478 144 N N 0.749 119.270 118.700 -0.299 0.000 2.314 144 N HA 0.225 4.965 4.740 0.000 0.000 0.200 144 N C 0.542 175.977 175.510 -0.124 0.000 1.135 144 N CA -0.114 52.834 53.050 -0.169 0.000 0.835 144 N CB 0.247 38.658 38.487 -0.128 0.000 0.989 144 N HN 0.339 nan 8.380 nan 0.000 0.478 145 R N 0.608 121.025 120.500 -0.139 0.000 2.659 145 R HA 0.275 4.615 4.340 0.000 0.000 0.418 145 R C -0.722 175.537 176.300 -0.069 0.000 1.076 145 R CA -0.164 55.883 56.100 -0.088 0.000 1.093 145 R CB 0.584 30.837 30.300 -0.078 0.000 1.400 145 R HN 0.082 nan 8.270 nan 0.000 0.583 146 L N 0.673 121.852 121.223 -0.073 0.000 2.357 146 L HA 0.542 4.882 4.340 0.000 0.000 0.273 146 L C 0.430 177.290 176.870 -0.017 0.000 1.080 146 L CA -0.793 54.025 54.840 -0.036 0.000 0.803 146 L CB 1.558 43.601 42.059 -0.025 0.000 1.174 146 L HN 0.039 nan 8.230 nan 0.000 0.443 147 A N 2.416 125.234 122.820 -0.003 0.000 2.838 147 A HA 0.333 4.653 4.320 0.000 0.000 0.337 147 A C -0.100 177.489 177.584 0.008 0.000 1.383 147 A CA -0.531 51.506 52.037 0.001 0.000 0.985 147 A CB -0.307 18.693 19.000 0.001 0.000 1.157 147 A HN 0.751 nan 8.150 nan 0.000 0.497 148 E N 1.174 121.382 120.200 0.013 0.000 2.344 148 E HA 0.340 4.690 4.350 0.000 0.000 0.270 148 E C -0.236 176.372 176.600 0.013 0.000 1.021 148 E CA 0.244 56.657 56.400 0.022 0.000 0.887 148 E CB 0.723 30.443 29.700 0.034 0.000 0.997 148 E HN 0.548 nan 8.360 nan 0.000 0.429 149 S N 1.644 117.350 115.700 0.010 0.000 2.599 149 S HA 0.060 4.530 4.470 0.000 0.000 0.294 149 S C 0.850 175.451 174.600 0.001 0.000 1.094 149 S CA -0.921 57.281 58.200 0.004 0.000 0.931 149 S CB 1.473 64.675 63.200 0.003 0.000 1.093 149 S HN 0.701 nan 8.310 nan 0.000 0.488 150 E N 0.483 120.681 120.200 -0.002 0.000 2.338 150 E HA -0.000 4.350 4.350 0.000 0.000 0.197 150 E C 0.578 177.172 176.600 -0.010 0.000 1.007 150 E CA 0.708 57.102 56.400 -0.010 0.000 0.849 150 E CB 0.044 29.735 29.700 -0.015 0.000 0.774 150 E HN 0.462 nan 8.360 nan 0.000 0.506 151 S N -1.422 114.280 115.700 0.004 0.000 2.643 151 S HA 0.187 4.657 4.470 0.000 0.000 0.270 151 S C 0.415 175.029 174.600 0.024 0.000 1.166 151 S CA -0.355 57.858 58.200 0.021 0.000 0.815 151 S CB 1.384 64.609 63.200 0.041 0.000 1.139 151 S HN -0.036 nan 8.310 nan 0.000 0.472 152 V N 1.286 121.227 119.914 0.045 0.000 2.594 152 V HA -0.062 4.058 4.120 0.000 0.000 0.253 152 V C 2.315 178.426 176.094 0.028 0.000 1.069 152 V CA 1.691 63.995 62.300 0.006 0.000 1.082 152 V CB -0.771 31.043 31.823 -0.014 0.000 0.680 152 V HN 0.794 nan 8.190 nan 0.000 0.469 153 R N 0.006 120.541 120.500 0.058 0.000 2.119 153 R HA 0.171 4.511 4.340 0.000 0.000 0.222 153 R C 2.283 178.596 176.300 0.023 0.000 1.088 153 R CA 1.245 57.372 56.100 0.045 0.000 0.984 153 R CB -1.126 29.203 30.300 0.048 0.000 0.884 153 R HN 0.579 nan 8.270 nan 0.000 0.447 154 A N 1.180 124.012 122.820 0.019 0.000 1.902 154 A HA -0.064 4.257 4.320 0.000 0.000 0.217 154 A C 2.342 179.929 177.584 0.006 0.000 1.181 154 A CA 1.771 53.814 52.037 0.010 0.000 0.623 154 A CB -0.515 18.489 19.000 0.007 0.000 0.818 154 A HN 0.300 nan 8.150 nan 0.000 0.443 155 A N -0.483 122.339 122.820 0.003 0.000 1.902 155 A HA -0.036 4.284 4.320 0.000 0.000 0.217 155 A C 2.135 179.720 177.584 0.002 0.000 1.181 155 A CA 1.689 53.726 52.037 -0.001 0.000 0.623 155 A CB -0.658 18.334 19.000 -0.013 0.000 0.818 155 A HN 0.671 nan 8.150 nan 0.000 0.443 156 L N -0.520 120.706 121.223 0.004 0.000 2.042 156 L HA -0.171 4.169 4.340 0.000 0.000 0.210 156 L C 2.531 179.406 176.870 0.009 0.000 1.076 156 L CA 2.186 57.031 54.840 0.009 0.000 0.749 156 L CB -0.401 41.669 42.059 0.017 0.000 0.893 156 L HN 0.448 nan 8.230 nan 0.000 0.432 157 M N -1.492 118.113 119.600 0.008 0.000 2.159 157 M HA -0.231 4.250 4.480 0.000 0.000 0.263 157 M C 2.172 178.475 176.300 0.005 0.000 1.063 157 M CA 1.603 56.906 55.300 0.006 0.000 1.110 157 M CB -0.399 32.204 32.600 0.005 0.000 1.374 157 M HN 0.303 nan 8.290 nan 0.000 0.411 158 L N -0.726 120.500 121.223 0.005 0.000 2.042 158 L HA -0.204 4.137 4.340 0.000 0.000 0.210 158 L C 2.338 179.212 176.870 0.005 0.000 1.076 158 L CA 0.974 55.816 54.840 0.004 0.000 0.749 158 L CB -0.678 41.383 42.059 0.004 0.000 0.893 158 L HN 0.156 nan 8.230 nan 0.000 0.432 159 V N -1.617 118.301 119.914 0.007 0.000 2.346 159 V HA -0.214 3.906 4.120 0.000 0.000 0.244 159 V C 2.604 178.702 176.094 0.007 0.000 1.037 159 V CA 1.727 64.032 62.300 0.008 0.000 1.029 159 V CB -0.094 31.735 31.823 0.012 0.000 0.663 159 V HN 0.397 nan 8.190 nan 0.000 0.454 160 S N -0.030 115.674 115.700 0.006 0.000 2.370 160 S HA -0.230 4.240 4.470 0.000 0.000 0.226 160 S C 2.070 176.672 174.600 0.004 0.000 1.033 160 S CA 1.688 59.891 58.200 0.005 0.000 1.011 160 S CB -0.267 62.936 63.200 0.005 0.000 0.852 160 S HN 0.554 nan 8.310 nan 0.000 0.457 161 R N -0.222 120.280 120.500 0.004 0.000 2.323 161 R HA 0.143 4.483 4.340 0.000 0.000 0.198 161 R C 1.560 177.861 176.300 0.002 0.000 0.988 161 R CA 0.549 56.651 56.100 0.003 0.000 1.041 161 R CB -0.222 30.079 30.300 0.002 0.000 0.926 161 R HN 0.551 nan 8.270 nan 0.000 0.476 162 G N 1.080 109.882 108.800 0.003 0.000 2.148 162 G HA2 -0.316 3.645 3.960 0.000 0.000 0.254 162 G HA3 -0.316 3.645 3.960 0.000 0.000 0.254 162 G C 0.491 175.392 174.900 0.002 0.000 0.981 162 G CA 0.515 45.616 45.100 0.002 0.000 0.670 162 G HN 0.470 nan 8.290 nan 0.000 0.528 163 E N -0.234 119.967 120.200 0.002 0.000 2.385 163 E HA 0.436 4.786 4.350 0.000 0.000 0.194 163 E C 1.179 177.780 176.600 0.002 0.000 1.013 163 E CA 0.708 57.109 56.400 0.001 0.000 0.866 163 E CB 0.352 30.053 29.700 0.001 0.000 0.832 163 E HN 0.843 nan 8.360 nan 0.000 0.500 164 A N 1.447 124.269 122.820 0.003 0.000 2.374 164 A HA 0.357 4.677 4.320 0.000 0.000 0.305 164 A C -2.187 175.401 177.584 0.007 0.000 1.053 164 A CA -1.365 50.675 52.037 0.005 0.000 0.726 164 A CB 1.119 20.123 19.000 0.007 0.000 1.229 164 A HN -0.168 nan 8.150 nan 0.000 0.431 165 P HA 0.085 nan 4.420 nan 0.000 0.225 165 P C 0.002 177.310 177.300 0.012 0.000 1.156 165 P CA 0.796 63.900 63.100 0.007 0.000 0.787 165 P CB 0.299 32.002 31.700 0.005 0.000 0.802 166 L N -1.856 119.378 121.223 0.019 0.000 2.415 166 L HA 0.768 5.108 4.340 0.000 0.000 0.256 166 L C -0.033 176.859 176.870 0.037 0.000 1.010 166 L CA -0.896 53.963 54.840 0.031 0.000 0.826 166 L CB 2.438 44.521 42.059 0.041 0.000 1.405 166 L HN -0.137 nan 8.230 nan 0.000 0.410 167 G N 0.969 109.799 108.800 0.050 0.000 2.690 167 G HA2 0.738 4.698 3.960 0.000 0.000 0.291 167 G HA3 0.738 4.698 3.960 0.000 0.000 0.291 167 G C -1.692 173.254 174.900 0.077 0.000 1.403 167 G CA -0.459 44.669 45.100 0.046 0.000 0.864 167 G HN 0.379 nan 8.290 nan 0.000 0.480 168 I N 1.401 121.999 120.570 0.048 0.000 2.382 168 I HA 0.516 4.686 4.170 0.000 0.000 0.286 168 I C 0.198 176.270 176.117 -0.074 0.000 1.002 168 I CA -0.931 60.394 61.300 0.043 0.000 1.135 168 I CB 1.535 39.515 38.000 -0.032 0.000 1.288 168 I HN 0.477 nan 8.210 nan 0.000 0.448 169 V N 2.867 122.735 119.914 -0.076 0.000 3.105 169 V HA 0.567 4.687 4.120 0.000 0.000 0.311 169 V C -1.040 174.923 176.094 -0.218 0.000 1.287 169 V CA -0.871 61.312 62.300 -0.195 0.000 1.066 169 V CB 1.698 33.480 31.823 -0.070 0.000 1.105 169 V HN 0.423 nan 8.190 nan 0.000 0.462 170 Y N 0.589 120.906 120.300 0.028 0.000 2.301 170 Y HA 0.602 5.152 4.550 0.000 0.000 0.328 170 Y C 1.768 177.650 175.900 -0.029 0.000 1.242 170 Y CA 0.732 58.830 58.100 -0.004 0.000 1.323 170 Y CB 0.987 39.460 38.460 0.023 0.000 1.266 170 Y HN 0.854 nan 8.280 nan 0.000 0.527 171 G N 0.197 109.076 108.800 0.132 0.000 2.469 171 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 171 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 171 G C 1.652 176.525 174.900 -0.046 0.000 1.136 171 G CA 1.352 46.469 45.100 0.027 0.000 0.759 171 G HN 0.685 nan 8.290 nan 0.000 0.562 172 S N 0.756 116.368 115.700 -0.147 0.000 2.402 172 S HA -0.102 4.368 4.470 0.000 0.000 0.229 172 S C 1.748 176.288 174.600 -0.099 0.000 1.021 172 S CA 1.565 59.584 58.200 -0.302 0.000 0.974 172 S CB -0.212 62.444 63.200 -0.908 0.000 0.800 172 S HN 0.358 nan 8.310 nan 0.000 0.484 173 D N 2.557 122.975 120.400 0.030 0.000 2.117 173 D HA 0.023 4.663 4.640 0.000 0.000 0.197 173 D C 2.319 178.634 176.300 0.026 0.000 0.987 173 D CA 1.442 55.480 54.000 0.065 0.000 0.829 173 D CB -0.653 40.210 40.800 0.106 0.000 0.961 173 D HN 0.564 nan 8.370 nan 0.000 0.460 174 A N 1.223 124.054 122.820 0.018 0.000 1.902 174 A HA -0.205 4.115 4.320 0.000 0.000 0.217 174 A C 2.200 179.782 177.584 -0.003 0.000 1.181 174 A CA 1.639 53.681 52.037 0.009 0.000 0.623 174 A CB -0.580 18.426 19.000 0.010 0.000 0.818 174 A HN 0.134 nan 8.150 nan 0.000 0.443 175 R N -0.302 120.186 120.500 -0.020 0.000 2.120 175 R HA -0.080 4.261 4.340 0.000 0.000 0.234 175 R C 1.980 178.273 176.300 -0.011 0.000 1.123 175 R CA 1.337 57.423 56.100 -0.023 0.000 0.975 175 R CB -0.349 29.922 30.300 -0.048 0.000 0.866 175 R HN 0.424 nan 8.270 nan 0.000 0.446 176 A N -0.219 122.598 122.820 -0.005 0.000 2.206 176 A HA -0.042 4.278 4.320 0.000 0.000 0.211 176 A C 0.007 177.596 177.584 0.009 0.000 1.158 176 A CA 0.749 52.791 52.037 0.009 0.000 0.761 176 A CB 0.120 19.135 19.000 0.025 0.000 0.801 176 A HN 0.352 nan 8.150 nan 0.000 0.473 177 D N -1.480 118.924 120.400 0.007 0.000 2.323 177 D HA 0.494 5.134 4.640 0.000 0.000 0.242 177 D C 0.514 176.816 176.300 0.004 0.000 1.347 177 D CA 0.266 54.270 54.000 0.006 0.000 0.988 177 D CB 0.965 41.771 40.800 0.009 0.000 1.314 177 D HN -0.002 nan 8.370 nan 0.000 0.564 178 A N 3.643 126.464 122.820 0.003 0.000 2.216 178 A HA -0.082 4.238 4.320 0.000 0.000 0.214 178 A C 1.638 179.223 177.584 0.002 0.000 1.160 178 A CA 0.808 52.846 52.037 0.001 0.000 0.725 178 A CB -0.107 18.893 19.000 0.001 0.000 0.784 178 A HN 0.470 nan 8.150 nan 0.000 0.472 179 K N -0.178 120.224 120.400 0.003 0.000 2.487 179 K HA 0.109 4.429 4.320 0.000 0.000 0.192 179 K C 0.444 177.046 176.600 0.003 0.000 1.027 179 K CA 0.587 56.876 56.287 0.003 0.000 1.054 179 K CB -0.068 32.434 32.500 0.003 0.000 0.824 179 K HN 0.534 nan 8.250 nan 0.000 0.510 180 V N -0.949 118.967 119.914 0.004 0.000 3.103 180 V HA 0.593 4.713 4.120 0.000 0.000 0.318 180 V C -0.795 175.301 176.094 0.003 0.000 1.114 180 V CA -1.302 61.001 62.300 0.005 0.000 1.020 180 V CB 1.783 33.612 31.823 0.009 0.000 1.085 180 V HN 0.219 nan 8.190 nan 0.000 0.446 181 R N 0.463 120.965 120.500 0.003 0.000 2.771 181 R HA 0.802 5.142 4.340 0.000 0.000 0.274 181 R C -1.815 174.485 176.300 -0.000 0.000 0.987 181 R CA -0.883 55.217 56.100 -0.000 0.000 0.908 181 R CB 1.926 32.224 30.300 -0.003 0.000 1.213 181 R HN 0.507 nan 8.270 nan 0.000 0.468 182 V N 3.195 123.107 119.914 -0.003 0.000 2.405 182 V HA 0.030 4.150 4.120 0.000 0.000 0.264 182 V C 1.126 177.208 176.094 -0.020 0.000 1.048 182 V CA -0.229 62.067 62.300 -0.007 0.000 0.966 182 V CB 1.229 33.049 31.823 -0.006 0.000 1.015 182 V HN 0.742 nan 8.190 nan 0.000 0.477 183 V N 4.167 124.064 119.914 -0.028 0.000 2.649 183 V HA 0.296 4.416 4.120 0.000 0.000 0.248 183 V C 0.889 176.939 176.094 -0.074 0.000 1.054 183 V CA 1.552 63.827 62.300 -0.042 0.000 1.073 183 V CB -0.085 31.714 31.823 -0.039 0.000 0.699 183 V HN 0.980 nan 8.190 nan 0.000 0.463 184 A N -1.481 121.277 122.820 -0.104 0.000 2.597 184 A HA 0.618 4.938 4.320 0.000 0.000 0.292 184 A C -0.613 176.862 177.584 -0.180 0.000 1.057 184 A CA -0.375 51.565 52.037 -0.163 0.000 0.674 184 A CB 1.049 19.896 19.000 -0.255 0.000 1.278 184 A HN -0.003 nan 8.150 nan 0.000 0.416 185 T N 1.656 116.121 114.554 -0.150 0.000 2.771 185 T HA 0.575 4.926 4.350 0.000 0.000 0.281 185 T C -0.463 174.176 174.700 -0.102 0.000 0.982 185 T CA 0.107 62.170 62.100 -0.061 0.000 0.978 185 T CB 0.003 68.879 68.868 0.012 0.000 0.930 185 T HN 0.331 nan 8.240 nan 0.000 0.447 186 F N 4.004 123.997 119.950 0.072 0.000 2.518 186 F HA 0.273 4.800 4.527 0.000 0.000 0.359 186 F C -1.583 174.278 175.800 0.102 0.000 1.118 186 F CA -1.886 56.175 58.000 0.102 0.000 1.287 186 F CB -0.033 39.060 39.000 0.155 0.000 1.132 186 F HN 0.339 nan 8.300 nan 0.000 0.587 187 P HA -0.052 nan 4.420 nan 0.000 0.266 187 P C 0.190 177.499 177.300 0.015 0.000 1.195 187 P CA 0.209 63.364 63.100 0.092 0.000 0.768 187 P CB 0.598 32.331 31.700 0.054 0.000 0.838 188 D N 1.681 122.056 120.400 -0.042 0.000 2.221 188 D HA -0.216 4.425 4.640 0.000 0.000 0.204 188 D C 1.236 177.283 176.300 -0.422 0.000 0.982 188 D CA 1.280 55.161 54.000 -0.199 0.000 0.857 188 D CB -0.120 40.639 40.800 -0.068 0.000 0.934 188 D HN 0.424 nan 8.370 nan 0.000 0.475 189 D N -0.564 119.707 120.400 -0.215 0.000 2.363 189 D HA -0.083 4.558 4.640 0.000 0.000 0.220 189 D C 1.432 177.641 176.300 -0.151 0.000 0.994 189 D CA 0.757 54.662 54.000 -0.159 0.000 0.890 189 D CB -0.426 40.334 40.800 -0.067 0.000 0.906 189 D HN 0.243 nan 8.370 nan 0.000 0.530 190 S N -0.984 114.610 115.700 -0.177 0.000 2.558 190 S HA 0.053 4.523 4.470 0.000 0.000 0.217 190 S C 0.323 174.940 174.600 0.028 0.000 0.975 190 S CA -0.058 58.133 58.200 -0.015 0.000 0.912 190 S CB -0.674 62.609 63.200 0.139 0.000 0.776 190 S HN 0.644 nan 8.310 nan 0.000 0.526 191 H N -2.166 116.937 119.070 0.055 0.000 2.990 191 H HA 0.721 5.277 4.556 0.000 0.000 0.343 191 H C -1.728 173.662 175.328 0.103 0.000 1.270 191 H CA -1.202 54.895 56.048 0.082 0.000 1.118 191 H CB -0.391 29.438 29.762 0.111 0.000 1.861 191 H HN -0.138 nan 8.280 nan 0.000 0.544 192 D N 0.284 120.887 120.400 0.339 0.000 2.449 192 D HA 0.352 4.993 4.640 0.000 0.000 0.236 192 D C 0.278 176.799 176.300 0.368 0.000 1.149 192 D CA 0.741 54.913 54.000 0.288 0.000 0.878 192 D CB 0.464 41.445 40.800 0.302 0.000 1.198 192 D HN 0.830 nan 8.370 nan 0.000 0.446 193 A N 2.377 125.313 122.820 0.192 0.000 2.540 193 A HA 0.124 4.444 4.320 0.000 0.000 0.239 193 A C 0.387 178.045 177.584 0.123 0.000 1.061 193 A CA -0.066 52.051 52.037 0.133 0.000 0.758 193 A CB -0.168 18.878 19.000 0.077 0.000 0.991 193 A HN 0.561 nan 8.150 nan 0.000 0.502 194 I N 3.078 123.612 120.570 -0.060 0.000 2.363 194 I HA 0.244 4.414 4.170 0.000 0.000 0.292 194 I C -0.564 175.540 176.117 -0.021 0.000 1.075 194 I CA 0.069 61.192 61.300 -0.294 0.000 1.333 194 I CB 0.538 38.225 38.000 -0.523 0.000 1.415 194 I HN 0.263 nan 8.210 nan 0.000 0.502 195 V N 7.124 127.066 119.914 0.046 0.000 2.638 195 V HA 0.314 4.434 4.120 0.000 0.000 0.306 195 V C -0.998 175.100 176.094 0.006 0.000 1.052 195 V CA -0.766 61.582 62.300 0.079 0.000 0.885 195 V CB 1.831 33.697 31.823 0.071 0.000 0.999 195 V HN 0.335 nan 8.190 nan 0.000 0.424 196 Y N 6.040 126.282 120.300 -0.096 0.000 2.417 196 Y HA 0.469 5.019 4.550 0.000 0.000 0.336 196 Y C -2.160 173.609 175.900 -0.219 0.000 0.961 196 Y CA -2.875 55.124 58.100 -0.169 0.000 1.215 196 Y CB 1.429 39.728 38.460 -0.268 0.000 1.120 196 Y HN 0.414 nan 8.280 nan 0.000 0.499 197 P HA 0.214 nan 4.420 nan 0.000 0.282 197 P C -0.731 176.429 177.300 -0.233 0.000 1.249 197 P CA -0.270 62.739 63.100 -0.151 0.000 0.806 197 P CB 2.638 34.289 31.700 -0.083 0.000 0.984 198 V N 1.533 121.266 119.914 -0.302 0.000 2.715 198 V HA 0.835 4.955 4.120 0.000 0.000 0.310 198 V C -1.006 175.009 176.094 -0.133 0.000 1.054 198 V CA -0.815 61.334 62.300 -0.251 0.000 0.928 198 V CB 1.427 33.070 31.823 -0.299 0.000 1.007 198 V HN 0.850 nan 8.190 nan 0.000 0.437 199 A N 4.703 127.519 122.820 -0.007 0.000 2.520 199 A HA 0.920 5.240 4.320 0.000 0.000 0.298 199 A C -0.334 177.317 177.584 0.111 0.000 1.051 199 A CA -0.211 51.871 52.037 0.075 0.000 0.690 199 A CB 1.644 20.717 19.000 0.121 0.000 1.281 199 A HN 1.998 nan 8.150 nan 0.000 0.402 200 A N 2.273 125.155 122.820 0.103 0.000 2.450 200 A HA 0.543 4.863 4.320 0.000 0.000 0.255 200 A C 0.107 177.735 177.584 0.074 0.000 1.096 200 A CA -0.231 51.861 52.037 0.091 0.000 0.778 200 A CB -0.108 18.942 19.000 0.084 0.000 1.031 200 A HN 0.800 nan 8.150 nan 0.000 0.494 201 L N 2.881 124.134 121.223 0.049 0.000 2.416 201 L HA 0.081 4.421 4.340 0.000 0.000 0.272 201 L C 1.754 178.631 176.870 0.011 0.000 1.161 201 L CA 0.510 55.362 54.840 0.021 0.000 0.845 201 L CB 0.520 42.559 42.059 -0.033 0.000 1.119 201 L HN 1.061 nan 8.230 nan 0.000 0.464 202 K N 3.308 123.716 120.400 0.013 0.000 2.113 202 K HA -0.166 4.154 4.320 0.000 0.000 0.208 202 K C 0.990 177.589 176.600 -0.002 0.000 1.047 202 K CA 1.484 57.777 56.287 0.010 0.000 0.928 202 K CB 0.262 32.768 32.500 0.009 0.000 0.716 202 K HN 0.593 nan 8.250 nan 0.000 0.446 203 N N 0.952 119.642 118.700 -0.016 0.000 2.383 203 N HA -0.057 4.684 4.740 0.000 0.000 0.192 203 N C -0.213 175.280 175.510 -0.029 0.000 1.141 203 N CA 0.075 53.111 53.050 -0.023 0.000 0.851 203 N CB 0.541 39.008 38.487 -0.033 0.000 0.976 203 N HN 0.055 nan 8.380 nan 0.000 0.465 204 S N 2.048 117.733 115.700 -0.025 0.000 2.510 204 S HA 0.043 4.513 4.470 0.000 0.000 0.279 204 S C 1.035 175.626 174.600 -0.015 0.000 1.284 204 S CA -0.547 57.636 58.200 -0.028 0.000 1.059 204 S CB 0.283 63.471 63.200 -0.020 0.000 0.901 204 S HN 0.389 nan 8.310 nan 0.000 0.491 205 N N 4.174 122.862 118.700 -0.020 0.000 2.214 205 N HA 0.019 4.759 4.740 0.000 0.000 0.214 205 N C -0.201 175.305 175.510 -0.007 0.000 1.132 205 N CA -0.326 52.718 53.050 -0.010 0.000 0.856 205 N CB -0.237 38.243 38.487 -0.012 0.000 1.020 205 N HN 0.470 nan 8.380 nan 0.000 0.509 206 N N 2.283 120.976 118.700 -0.011 0.000 2.475 206 N HA 0.093 4.834 4.740 0.000 0.000 0.267 206 N C -1.508 174.010 175.510 0.013 0.000 1.169 206 N CA -1.137 51.909 53.050 -0.007 0.000 0.947 206 N CB 1.366 39.839 38.487 -0.023 0.000 1.061 206 N HN 0.081 nan 8.380 nan 0.000 0.466 207 P HA -0.014 nan 4.420 nan 0.000 0.230 207 P C 0.338 177.674 177.300 0.059 0.000 1.158 207 P CA 0.604 63.725 63.100 0.034 0.000 0.769 207 P CB 0.285 32.002 31.700 0.028 0.000 0.807 208 A N -0.832 122.028 122.820 0.068 0.000 2.308 208 A HA 0.127 4.447 4.320 0.000 0.000 0.217 208 A C 2.003 179.667 177.584 0.134 0.000 1.216 208 A CA 0.559 52.671 52.037 0.125 0.000 0.864 208 A CB -1.077 18.013 19.000 0.150 0.000 0.902 208 A HN 0.076 nan 8.150 nan 0.000 0.499 209 T N 0.659 115.263 114.554 0.085 0.000 2.622 209 T HA -0.145 4.205 4.350 0.000 0.000 0.266 209 T C 2.307 177.094 174.700 0.144 0.000 1.047 209 T CA 1.913 64.070 62.100 0.095 0.000 1.159 209 T CB -0.382 68.519 68.868 0.055 0.000 0.863 209 T HN 0.588 nan 8.240 nan 0.000 0.422 210 A N 1.425 124.315 122.820 0.117 0.000 1.902 210 A HA 0.121 4.441 4.320 0.000 0.000 0.217 210 A C 2.659 180.332 177.584 0.148 0.000 1.181 210 A CA 1.976 54.083 52.037 0.117 0.000 0.623 210 A CB -1.187 17.866 19.000 0.088 0.000 0.818 210 A HN 0.522 nan 8.150 nan 0.000 0.443 211 A N -1.270 121.658 122.820 0.180 0.000 1.908 211 A HA -0.100 4.220 4.320 0.000 0.000 0.218 211 A C 2.056 179.824 177.584 0.307 0.000 1.181 211 A CA 1.750 53.937 52.037 0.250 0.000 0.627 211 A CB -0.700 18.471 19.000 0.285 0.000 0.818 211 A HN 0.703 nan 8.150 nan 0.000 0.445 212 F N 0.485 120.448 119.950 0.022 0.000 2.146 212 F HA -0.096 4.431 4.527 0.000 0.000 0.298 212 F C 2.232 178.036 175.800 0.007 0.000 1.096 212 F CA 1.725 59.554 58.000 -0.286 0.000 1.275 212 F CB -0.286 38.399 39.000 -0.525 0.000 1.008 212 F HN 0.018 nan 8.300 nan 0.000 0.480 213 V N -0.663 119.278 119.914 0.045 0.000 2.343 213 V HA -0.282 3.838 4.120 0.000 0.000 0.247 213 V C 2.531 178.642 176.094 0.029 0.000 1.051 213 V CA 2.072 64.374 62.300 0.003 0.000 1.036 213 V CB -0.985 30.906 31.823 0.112 0.000 0.654 213 V HN 0.341 nan 8.190 nan 0.000 0.451 214 S N -1.550 114.200 115.700 0.084 0.000 2.368 214 S HA -0.256 4.214 4.470 0.000 0.000 0.225 214 S C 1.518 176.169 174.600 0.084 0.000 1.030 214 S CA 1.794 60.042 58.200 0.080 0.000 0.999 214 S CB -0.452 62.809 63.200 0.102 0.000 0.844 214 S HN 0.792 nan 8.310 nan 0.000 0.459 215 W N 2.245 123.513 121.300 -0.052 0.000 2.342 215 W HA -0.056 4.604 4.660 0.000 0.000 0.297 215 W C 1.514 177.963 176.519 -0.117 0.000 1.213 215 W CA 0.987 58.319 57.345 -0.022 0.000 1.251 215 W CB -0.359 29.186 29.460 0.142 0.000 1.136 215 W HN 0.201 nan 8.180 nan 0.000 0.526 216 L N 0.250 121.399 121.223 -0.123 0.000 2.261 216 L HA -0.091 4.249 4.340 0.000 0.000 0.216 216 L C 2.313 179.065 176.870 -0.196 0.000 1.114 216 L CA 1.313 56.022 54.840 -0.218 0.000 0.777 216 L CB -1.094 40.833 42.059 -0.220 0.000 0.910 216 L HN 0.243 nan 8.230 nan 0.000 0.440 217 G N -1.220 107.497 108.800 -0.138 0.000 3.233 217 G HA2 0.033 3.993 3.960 0.000 0.000 0.234 217 G HA3 0.033 3.993 3.960 0.000 0.000 0.234 217 G C 0.592 175.401 174.900 -0.153 0.000 1.137 217 G CA 0.302 45.349 45.100 -0.089 0.000 0.763 217 G HN 0.358 nan 8.290 nan 0.000 0.549 218 S N -0.695 114.837 115.700 -0.279 0.000 2.652 218 S HA 0.322 4.793 4.470 0.000 0.000 0.270 218 S C 1.326 175.755 174.600 -0.286 0.000 1.243 218 S CA -0.302 57.732 58.200 -0.277 0.000 0.999 218 S CB 2.223 65.211 63.200 -0.353 0.000 0.973 218 S HN 0.151 nan 8.310 nan 0.000 0.544 219 K N 1.357 121.645 120.400 -0.187 0.000 2.034 219 K HA -0.103 4.217 4.320 0.000 0.000 0.214 219 K C -0.741 175.752 176.600 -0.178 0.000 1.051 219 K CA 2.005 58.207 56.287 -0.141 0.000 0.931 219 K CB -1.226 31.224 32.500 -0.083 0.000 0.715 219 K HN 0.618 nan 8.250 nan 0.000 0.446 220 P HA -0.101 nan 4.420 nan 0.000 0.219 220 P C 0.898 178.016 177.300 -0.302 0.000 1.150 220 P CA 1.653 64.648 63.100 -0.175 0.000 0.814 220 P CB 0.034 31.702 31.700 -0.053 0.000 0.787 221 A N 0.820 123.261 122.820 -0.632 0.000 1.897 221 A HA -0.120 4.200 4.320 0.000 0.000 0.215 221 A C 2.307 179.737 177.584 -0.256 0.000 1.181 221 A CA 1.393 53.014 52.037 -0.695 0.000 0.620 221 A CB -0.998 17.313 19.000 -1.149 0.000 0.821 221 A HN 0.076 nan 8.150 nan 0.000 0.443 222 K N -0.190 120.116 120.400 -0.157 0.000 2.103 222 K HA -0.126 4.194 4.320 0.000 0.000 0.207 222 K C 2.257 178.857 176.600 0.001 0.000 1.048 222 K CA 1.161 57.450 56.287 0.004 0.000 0.930 222 K CB -0.321 32.153 32.500 -0.042 0.000 0.716 222 K HN 0.452 nan 8.250 nan 0.000 0.444 223 A N 1.424 124.203 122.820 -0.068 0.000 1.902 223 A HA -0.164 4.156 4.320 0.000 0.000 0.217 223 A C 2.079 179.627 177.584 -0.060 0.000 1.181 223 A CA 1.287 53.297 52.037 -0.045 0.000 0.623 223 A CB -0.568 18.403 19.000 -0.048 0.000 0.818 223 A HN 0.186 nan 8.150 nan 0.000 0.443 224 I N -1.620 118.853 120.570 -0.162 0.000 2.127 224 I HA -0.299 3.871 4.170 0.000 0.000 0.241 224 I C 2.335 178.311 176.117 -0.235 0.000 1.075 224 I CA 1.756 62.901 61.300 -0.259 0.000 1.334 224 I CB -0.479 37.245 38.000 -0.460 0.000 1.040 224 I HN 0.367 nan 8.210 nan 0.000 0.405 225 F N 0.634 120.571 119.950 -0.022 0.000 2.186 225 F HA -0.151 4.376 4.527 0.000 0.000 0.299 225 F C 2.634 178.529 175.800 0.159 0.000 1.090 225 F CA 1.023 59.041 58.000 0.029 0.000 1.307 225 F CB -0.636 38.257 39.000 -0.179 0.000 1.019 225 F HN -0.002 nan 8.300 nan 0.000 0.489 226 A N 0.451 123.405 122.820 0.224 0.000 1.902 226 A HA -0.177 4.143 4.320 0.000 0.000 0.217 226 A C 2.241 179.886 177.584 0.101 0.000 1.181 226 A CA 1.368 53.493 52.037 0.146 0.000 0.623 226 A CB -0.647 18.400 19.000 0.078 0.000 0.818 226 A HN 0.284 nan 8.150 nan 0.000 0.443 227 R N -1.025 119.517 120.500 0.070 0.000 2.127 227 R HA -0.066 4.274 4.340 0.000 0.000 0.238 227 R C 1.656 177.988 176.300 0.054 0.000 1.134 227 R CA 1.085 57.210 56.100 0.041 0.000 0.975 227 R CB -0.173 30.136 30.300 0.016 0.000 0.865 227 R HN 0.262 nan 8.270 nan 0.000 0.447 228 R N -0.636 119.933 120.500 0.116 0.000 2.310 228 R HA 0.086 4.426 4.340 0.000 0.000 0.202 228 R C 1.124 177.405 176.300 -0.031 0.000 0.933 228 R CA 0.700 56.870 56.100 0.117 0.000 1.054 228 R CB 0.176 30.668 30.300 0.319 0.000 0.985 228 R HN 0.500 nan 8.270 nan 0.000 0.489 229 G N 0.214 109.001 108.800 -0.021 0.000 2.163 229 G HA2 -0.238 3.722 3.960 0.000 0.000 0.213 229 G HA3 -0.238 3.722 3.960 0.000 0.000 0.213 229 G C -0.136 174.619 174.900 -0.242 0.000 0.991 229 G CA -0.526 44.489 45.100 -0.143 0.000 0.653 229 G HN 0.202 nan 8.290 nan 0.000 0.518 230 F N 2.666 122.610 119.950 -0.009 0.000 2.412 230 F HA 0.549 5.076 4.527 0.000 0.000 0.348 230 F C 1.407 177.182 175.800 -0.042 0.000 1.102 230 F CA 0.095 58.055 58.000 -0.066 0.000 1.196 230 F CB 1.300 40.220 39.000 -0.133 0.000 1.144 230 F HN 0.235 nan 8.300 nan 0.000 0.541 231 S N 3.444 119.213 115.700 0.115 0.000 2.603 231 S HA 0.654 5.124 4.470 0.000 0.000 0.268 231 S C -0.652 173.981 174.600 0.056 0.000 1.317 231 S CA -0.936 57.307 58.200 0.071 0.000 1.012 231 S CB 0.806 64.033 63.200 0.046 0.000 0.926 231 S HN 0.529 nan 8.310 nan 0.000 0.539 232 L N 1.866 123.107 121.223 0.031 0.000 2.317 232 L HA 0.521 4.861 4.340 0.000 0.000 0.281 232 L C 0.473 177.341 176.870 -0.002 0.000 1.024 232 L CA -1.107 53.733 54.840 0.000 0.000 0.810 232 L CB 1.226 43.290 42.059 0.008 0.000 1.240 232 L HN 0.575 nan 8.230 nan 0.000 0.427 233 K N 0.000 120.391 120.400 -0.014 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.291 56.287 0.007 0.000 0.838 233 K CB 0.000 32.509 32.500 0.015 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543