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_C 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 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 3 A N 4.575 127.387 122.820 -0.015 0.000 2.505 3 A HA 0.518 4.838 4.320 0.000 0.000 0.271 3 A C -1.975 175.592 177.584 -0.027 0.000 1.112 3 A CA -0.632 51.393 52.037 -0.020 0.000 0.781 3 A CB -0.559 18.430 19.000 -0.019 0.000 1.059 3 A HN 0.463 nan 8.150 nan 0.000 0.508 4 P HA 0.151 nan 4.420 nan 0.000 0.272 4 P C -0.203 177.048 177.300 -0.081 0.000 1.223 4 P CA -0.204 62.864 63.100 -0.053 0.000 0.784 4 P CB 0.751 32.421 31.700 -0.051 0.000 0.923 5 V N 3.026 122.860 119.914 -0.133 0.000 2.485 5 V HA 0.016 4.136 4.120 0.000 0.000 0.287 5 V C 0.930 176.898 176.094 -0.211 0.000 1.022 5 V CA 0.752 62.931 62.300 -0.201 0.000 1.067 5 V CB -0.443 31.165 31.823 -0.359 0.000 0.967 5 V HN 0.558 nan 8.190 nan 0.000 0.479 6 T N 5.896 120.367 114.554 -0.138 0.000 2.727 6 T HA 0.400 4.750 4.350 0.000 0.000 0.298 6 T C -0.117 174.544 174.700 -0.064 0.000 0.942 6 T CA -0.180 61.873 62.100 -0.077 0.000 0.997 6 T CB 0.841 69.680 68.868 -0.048 0.000 0.917 6 T HN 0.379 nan 8.240 nan 0.000 0.487 7 V N 5.101 125.011 119.914 -0.007 0.000 2.417 7 V HA 0.456 4.576 4.120 0.000 0.000 0.291 7 V C -0.655 175.617 176.094 0.296 0.000 1.024 7 V CA -0.925 61.414 62.300 0.066 0.000 0.861 7 V CB 1.098 32.907 31.823 -0.023 0.000 0.985 7 V HN 0.678 nan 8.190 nan 0.000 0.436 8 F N 3.616 123.577 119.950 0.019 0.000 2.385 8 F HA 0.754 5.281 4.527 0.000 0.000 0.360 8 F C 0.525 176.409 175.800 0.140 0.000 1.122 8 F CA -1.201 56.832 58.000 0.055 0.000 1.090 8 F CB 1.374 40.451 39.000 0.129 0.000 1.150 8 F HN 0.540 nan 8.300 nan 0.000 0.472 9 A N 2.717 125.598 122.820 0.101 0.000 2.356 9 A HA 0.808 5.128 4.320 0.000 0.000 0.310 9 A C -0.291 177.434 177.584 0.235 0.000 1.075 9 A CA -0.720 51.395 52.037 0.131 0.000 0.746 9 A CB 0.835 19.890 19.000 0.091 0.000 1.221 9 A HN 0.910 nan 8.150 nan 0.000 0.443 10 A N 1.249 124.221 122.820 0.254 0.000 2.609 10 A HA 0.388 4.708 4.320 0.000 0.000 0.232 10 A C 1.624 179.439 177.584 0.384 0.000 1.041 10 A CA 0.604 52.815 52.037 0.289 0.000 0.753 10 A CB -0.292 18.883 19.000 0.293 0.000 0.966 10 A HN 2.237 nan 8.150 nan 0.000 0.510 11 A N 2.160 125.167 122.820 0.311 0.000 1.948 11 A HA -0.142 4.178 4.320 0.000 0.000 0.220 11 A C 2.331 180.067 177.584 0.253 0.000 1.177 11 A CA 2.483 54.681 52.037 0.268 0.000 0.636 11 A CB -1.150 17.954 19.000 0.173 0.000 0.815 11 A HN 1.827 nan 8.150 nan 0.000 0.449 12 S N -0.439 115.482 115.700 0.369 0.000 2.500 12 S HA 0.039 4.509 4.470 0.000 0.000 0.239 12 S C 1.274 176.129 174.600 0.425 0.000 0.989 12 S CA 1.130 59.587 58.200 0.429 0.000 0.951 12 S CB -0.475 63.117 63.200 0.653 0.000 0.759 12 S HN 0.465 nan 8.310 nan 0.000 0.523 13 L N 0.188 121.629 121.223 0.364 0.000 2.611 13 L HA 0.280 4.620 4.340 0.000 0.000 0.229 13 L C 2.183 179.166 176.870 0.188 0.000 1.137 13 L CA -0.145 54.870 54.840 0.292 0.000 0.901 13 L CB -0.157 42.072 42.059 0.283 0.000 1.098 13 L HN 0.163 nan 8.230 nan 0.000 0.456 14 K N 1.613 121.941 120.400 -0.121 0.000 2.015 14 K HA -0.268 4.052 4.320 0.000 0.000 0.220 14 K C 1.739 178.191 176.600 -0.247 0.000 1.055 14 K CA 2.202 58.096 56.287 -0.654 0.000 0.951 14 K CB -0.022 32.178 32.500 -0.499 0.000 0.725 14 K HN 0.183 nan 8.250 nan 0.000 0.449 15 E N -0.296 119.868 120.200 -0.060 0.000 2.107 15 E HA -0.071 4.279 4.350 0.000 0.000 0.191 15 E C 2.027 178.644 176.600 0.029 0.000 0.982 15 E CA 1.364 57.761 56.400 -0.004 0.000 0.809 15 E CB -0.214 29.498 29.700 0.019 0.000 0.756 15 E HN 0.549 nan 8.360 nan 0.000 0.459 16 S N 0.271 116.009 115.700 0.063 0.000 2.368 16 S HA -0.181 4.289 4.470 0.000 0.000 0.224 16 S C 2.029 176.600 174.600 -0.049 0.000 1.029 16 S CA 1.260 59.423 58.200 -0.062 0.000 0.988 16 S CB -0.213 62.965 63.200 -0.037 0.000 0.838 16 S HN 0.142 nan 8.310 nan 0.000 0.462 17 M N 2.096 121.810 119.600 0.189 0.000 2.349 17 M HA 0.109 4.589 4.480 0.000 0.000 0.266 17 M C 1.027 177.504 176.300 0.295 0.000 1.076 17 M CA 1.188 56.681 55.300 0.323 0.000 1.126 17 M CB -0.644 32.235 32.600 0.465 0.000 1.392 17 M HN 0.112 nan 8.290 nan 0.000 0.440 18 D N 0.190 120.744 120.400 0.256 0.000 2.097 18 D HA -0.216 4.424 4.640 0.000 0.000 0.195 18 D C 1.852 178.229 176.300 0.128 0.000 0.989 18 D CA 1.590 55.706 54.000 0.193 0.000 0.827 18 D CB -0.262 40.609 40.800 0.118 0.000 0.966 18 D HN 0.607 nan 8.370 nan 0.000 0.456 19 E N 0.297 120.542 120.200 0.076 0.000 2.077 19 E HA -0.147 4.203 4.350 0.000 0.000 0.193 19 E C 1.951 178.614 176.600 0.105 0.000 0.989 19 E CA 1.054 57.485 56.400 0.052 0.000 0.800 19 E CB 0.005 29.698 29.700 -0.012 0.000 0.746 19 E HN 0.169 nan 8.360 nan 0.000 0.452 20 A N 1.187 124.080 122.820 0.121 0.000 1.902 20 A HA -0.071 4.249 4.320 0.000 0.000 0.217 20 A C 2.401 180.223 177.584 0.396 0.000 1.181 20 A CA 1.687 53.920 52.037 0.326 0.000 0.623 20 A CB -0.764 18.427 19.000 0.318 0.000 0.818 20 A HN 0.422 nan 8.150 nan 0.000 0.443 21 A N -0.858 122.141 122.820 0.298 0.000 1.883 21 A HA -0.117 4.203 4.320 0.000 0.000 0.217 21 A C 2.318 179.983 177.584 0.135 0.000 1.186 21 A CA 2.388 54.546 52.037 0.203 0.000 0.624 21 A CB -1.331 17.741 19.000 0.120 0.000 0.822 21 A HN 0.427 nan 8.150 nan 0.000 0.444 22 T N 0.205 114.829 114.554 0.116 0.000 2.746 22 T HA 0.006 4.356 4.350 0.000 0.000 0.267 22 T C 2.205 176.946 174.700 0.068 0.000 1.039 22 T CA 1.548 63.692 62.100 0.073 0.000 1.142 22 T CB -0.426 68.482 68.868 0.066 0.000 0.866 22 T HN 0.598 nan 8.240 nan 0.000 0.444 23 A N 0.404 123.300 122.820 0.127 0.000 1.898 23 A HA -0.075 4.245 4.320 0.000 0.000 0.216 23 A C 2.088 179.676 177.584 0.006 0.000 1.181 23 A CA 1.341 53.470 52.037 0.153 0.000 0.620 23 A CB -0.994 18.211 19.000 0.342 0.000 0.819 23 A HN 0.544 nan 8.150 nan 0.000 0.442 24 Y N 0.502 120.608 120.300 -0.323 0.000 2.165 24 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 24 Y C 2.360 178.049 175.900 -0.352 0.000 1.155 24 Y CA 2.215 59.878 58.100 -0.728 0.000 1.164 24 Y CB -0.271 37.812 38.460 -0.627 0.000 0.978 24 Y HN 0.527 nan 8.280 nan 0.000 0.513 25 E N 0.011 120.108 120.200 -0.173 0.000 2.106 25 E HA -0.252 4.098 4.350 0.000 0.000 0.192 25 E C 2.253 178.743 176.600 -0.185 0.000 0.984 25 E CA 1.248 57.542 56.400 -0.176 0.000 0.806 25 E CB -0.165 29.499 29.700 -0.060 0.000 0.750 25 E HN 0.455 nan 8.360 nan 0.000 0.458 26 K N -0.006 120.319 120.400 -0.125 0.000 2.097 26 K HA -0.108 4.212 4.320 0.000 0.000 0.206 26 K C 1.917 178.445 176.600 -0.120 0.000 1.049 26 K CA 1.194 57.430 56.287 -0.085 0.000 0.933 26 K CB -0.117 32.368 32.500 -0.024 0.000 0.717 26 K HN 0.139 nan 8.250 nan 0.000 0.442 27 A N -0.003 122.705 122.820 -0.188 0.000 2.016 27 A HA -0.074 4.247 4.320 0.000 0.000 0.217 27 A C 1.905 179.326 177.584 -0.273 0.000 1.162 27 A CA 1.807 53.737 52.037 -0.178 0.000 0.662 27 A CB -0.293 18.628 19.000 -0.130 0.000 0.812 27 A HN 0.580 nan 8.150 nan 0.000 0.450 28 T N -6.936 107.350 114.554 -0.447 0.000 2.986 28 T HA 0.426 4.776 4.350 0.000 0.000 0.264 28 T C 1.390 175.921 174.700 -0.281 0.000 0.964 28 T CA 1.068 62.908 62.100 -0.434 0.000 0.895 28 T CB 0.313 68.699 68.868 -0.804 0.000 1.163 28 T HN 1.684 nan 8.240 nan 0.000 0.517 29 G N 1.423 110.078 108.800 -0.241 0.000 2.184 29 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 29 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 29 G C 0.157 174.980 174.900 -0.127 0.000 0.975 29 G CA 0.408 45.420 45.100 -0.146 0.000 0.642 29 G HN 0.762 nan 8.290 nan 0.000 0.536 30 T N 4.008 118.455 114.554 -0.179 0.000 2.728 30 T HA 0.537 4.887 4.350 0.000 0.000 0.296 30 T C -2.022 172.670 174.700 -0.012 0.000 0.940 30 T CA -0.761 61.304 62.100 -0.059 0.000 1.013 30 T CB 2.313 71.213 68.868 0.052 0.000 0.912 30 T HN 0.211 nan 8.240 nan 0.000 0.484 31 P HA 0.332 nan 4.420 nan 0.000 0.275 31 P C -0.940 176.333 177.300 -0.046 0.000 1.228 31 P CA -0.389 62.697 63.100 -0.023 0.000 0.786 31 P CB 0.807 32.490 31.700 -0.028 0.000 0.927 32 V N 3.693 123.564 119.914 -0.071 0.000 2.588 32 V HA 0.453 4.573 4.120 0.000 0.000 0.304 32 V C 0.312 176.338 176.094 -0.113 0.000 1.042 32 V CA -0.671 61.519 62.300 -0.184 0.000 0.877 32 V CB 1.983 33.619 31.823 -0.312 0.000 0.996 32 V HN 0.499 nan 8.190 nan 0.000 0.425 33 R N 2.946 123.376 120.500 -0.117 0.000 2.393 33 R HA 0.782 5.122 4.340 0.000 0.000 0.315 33 R C -1.597 174.662 176.300 -0.068 0.000 0.952 33 R CA -0.367 55.699 56.100 -0.058 0.000 0.842 33 R CB 1.895 32.177 30.300 -0.030 0.000 1.163 33 R HN 0.578 nan 8.270 nan 0.000 0.450 34 V N 2.592 122.463 119.914 -0.071 0.000 2.513 34 V HA 0.440 4.560 4.120 0.000 0.000 0.299 34 V C -0.299 175.603 176.094 -0.320 0.000 1.035 34 V CA -0.710 61.471 62.300 -0.199 0.000 0.889 34 V CB 1.938 33.620 31.823 -0.235 0.000 0.988 34 V HN 0.749 nan 8.190 nan 0.000 0.440 35 S N 3.120 118.563 115.700 -0.428 0.000 2.482 35 S HA 0.787 5.257 4.470 0.000 0.000 0.303 35 S C -1.297 172.908 174.600 -0.658 0.000 1.091 35 S CA -0.430 57.491 58.200 -0.465 0.000 1.057 35 S CB 1.061 63.928 63.200 -0.554 0.000 1.031 35 S HN 0.551 nan 8.310 nan 0.000 0.485 36 Y N 0.939 121.175 120.300 -0.107 0.000 2.468 36 Y HA 0.813 5.363 4.550 0.000 0.000 0.342 36 Y C 0.358 176.207 175.900 -0.085 0.000 1.021 36 Y CA -0.588 57.484 58.100 -0.047 0.000 1.079 36 Y CB 1.822 40.291 38.460 0.014 0.000 1.226 36 Y HN 0.882 nan 8.280 nan 0.000 0.460 37 A N 0.717 123.598 122.820 0.101 0.000 2.483 37 A HA 0.771 5.091 4.320 0.000 0.000 0.294 37 A C -1.385 176.227 177.584 0.047 0.000 1.077 37 A CA -0.580 51.472 52.037 0.026 0.000 0.633 37 A CB -0.255 18.694 19.000 -0.085 0.000 1.318 37 A HN 1.106 nan 8.150 nan 0.000 0.455 38 A N 0.353 123.168 122.820 -0.008 0.000 2.561 38 A HA 0.456 4.776 4.320 0.000 0.000 0.234 38 A C 1.320 178.856 177.584 -0.080 0.000 1.055 38 A CA 0.705 52.725 52.037 -0.030 0.000 0.756 38 A CB -0.369 18.577 19.000 -0.090 0.000 0.986 38 A HN 1.571 nan 8.150 nan 0.000 0.505 39 S N 1.302 116.979 115.700 -0.039 0.000 2.400 39 S HA -0.209 4.261 4.470 0.000 0.000 0.232 39 S C 2.292 176.646 174.600 -0.410 0.000 1.025 39 S CA 1.803 60.012 58.200 0.014 0.000 0.993 39 S CB -0.439 62.836 63.200 0.125 0.000 0.808 39 S HN 1.083 nan 8.310 nan 0.000 0.478 40 S N 2.555 117.675 115.700 -0.967 0.000 2.368 40 S HA -0.036 4.434 4.470 0.000 0.000 0.225 40 S C 2.109 176.105 174.600 -1.006 0.000 1.030 40 S CA 0.896 57.999 58.200 -1.829 0.000 0.999 40 S CB -0.751 61.597 63.200 -1.421 0.000 0.844 40 S HN 0.549 nan 8.310 nan 0.000 0.459 41 A N 2.152 124.650 122.820 -0.536 0.000 1.902 41 A HA 0.132 4.452 4.320 0.000 0.000 0.217 41 A C 2.338 179.754 177.584 -0.280 0.000 1.181 41 A CA 1.422 53.257 52.037 -0.337 0.000 0.623 41 A CB -0.886 17.983 19.000 -0.218 0.000 0.818 41 A HN 0.519 nan 8.150 nan 0.000 0.443 42 L N -0.757 120.328 121.223 -0.231 0.000 2.046 42 L HA -0.174 4.167 4.340 0.000 0.000 0.208 42 L C 3.106 179.822 176.870 -0.256 0.000 1.077 42 L CA 1.077 55.847 54.840 -0.116 0.000 0.747 42 L CB -0.663 41.457 42.059 0.101 0.000 0.896 42 L HN 0.416 nan 8.230 nan 0.000 0.432 43 A N 0.309 122.835 122.820 -0.490 0.000 1.883 43 A HA -0.228 4.092 4.320 0.000 0.000 0.217 43 A C 2.413 179.859 177.584 -0.229 0.000 1.186 43 A CA 1.720 53.467 52.037 -0.484 0.000 0.624 43 A CB -0.540 18.334 19.000 -0.210 0.000 0.822 43 A HN 0.316 nan 8.150 nan 0.000 0.444 44 R N -0.760 119.563 120.500 -0.296 0.000 2.091 44 R HA -0.171 4.169 4.340 0.000 0.000 0.238 44 R C 2.503 178.758 176.300 -0.076 0.000 1.136 44 R CA 1.795 57.802 56.100 -0.155 0.000 0.959 44 R CB -0.338 29.834 30.300 -0.213 0.000 0.856 44 R HN 0.700 nan 8.270 nan 0.000 0.437 45 Q N 0.222 119.979 119.800 -0.071 0.000 2.084 45 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 45 Q C 2.126 178.144 176.000 0.030 0.000 0.978 45 Q CA 1.296 57.110 55.803 0.019 0.000 0.844 45 Q CB -0.057 28.738 28.738 0.094 0.000 0.898 45 Q HN 0.370 nan 8.270 nan 0.000 0.426 46 I N 0.640 121.195 120.570 -0.024 0.000 2.179 46 I HA -0.252 3.918 4.170 0.000 0.000 0.242 46 I C 2.578 178.648 176.117 -0.078 0.000 1.088 46 I CA 0.975 62.203 61.300 -0.121 0.000 1.357 46 I CB -0.283 37.566 38.000 -0.252 0.000 1.051 46 I HN 0.244 nan 8.210 nan 0.000 0.409 47 E N 1.160 121.330 120.200 -0.049 0.000 2.118 47 E HA -0.270 4.080 4.350 0.000 0.000 0.195 47 E C 1.860 178.449 176.600 -0.018 0.000 0.992 47 E CA 1.548 57.928 56.400 -0.033 0.000 0.804 47 E CB -0.032 29.656 29.700 -0.019 0.000 0.741 47 E HN 0.597 nan 8.360 nan 0.000 0.458 48 Q N -1.309 118.485 119.800 -0.010 0.000 2.444 48 Q HA 0.129 4.470 4.340 0.000 0.000 0.206 48 Q C 0.791 176.788 176.000 -0.005 0.000 0.948 48 Q CA 0.469 56.271 55.803 -0.001 0.000 0.946 48 Q CB 0.599 29.338 28.738 0.003 0.000 1.027 48 Q HN 0.418 nan 8.270 nan 0.000 0.513 49 G N 0.361 109.149 108.800 -0.019 0.000 2.138 49 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 49 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 49 G C 0.130 175.010 174.900 -0.033 0.000 0.998 49 G CA -0.272 44.811 45.100 -0.028 0.000 0.668 49 G HN 0.468 nan 8.290 nan 0.000 0.516 50 A N 0.986 123.791 122.820 -0.025 0.000 2.520 50 A HA 0.566 4.886 4.320 0.000 0.000 0.245 50 A C -0.577 176.928 177.584 -0.131 0.000 1.072 50 A CA -0.129 51.903 52.037 -0.007 0.000 0.761 50 A CB 0.194 19.286 19.000 0.153 0.000 1.004 50 A HN 0.247 nan 8.150 nan 0.000 0.499 51 P HA 0.194 nan 4.420 nan 0.000 0.238 51 P C 0.010 177.172 177.300 -0.229 0.000 1.714 51 P CA 0.457 63.481 63.100 -0.127 0.000 0.908 51 P CB -0.544 31.121 31.700 -0.058 0.000 1.893 52 A N 0.829 123.374 122.820 -0.457 0.000 2.340 52 A HA 0.250 4.570 4.320 0.000 0.000 0.268 52 A C 1.031 178.420 177.584 -0.325 0.000 1.100 52 A CA -0.284 51.368 52.037 -0.643 0.000 0.803 52 A CB 0.499 18.646 19.000 -1.421 0.000 1.043 52 A HN 0.087 nan 8.150 nan 0.000 0.488 53 D N -0.048 120.218 120.400 -0.223 0.000 2.323 53 D HA 0.161 4.801 4.640 0.000 0.000 0.218 53 D C -0.069 176.197 176.300 -0.057 0.000 0.973 53 D CA 1.187 55.118 54.000 -0.115 0.000 0.890 53 D CB 0.535 41.281 40.800 -0.090 0.000 1.011 53 D HN 0.240 nan 8.370 nan 0.000 0.499 54 V N 1.175 121.068 119.914 -0.035 0.000 2.789 54 V HA 0.370 4.490 4.120 0.000 0.000 0.311 54 V C -1.256 174.941 176.094 0.172 0.000 1.073 54 V CA -0.988 61.360 62.300 0.079 0.000 0.921 54 V CB 2.819 34.730 31.823 0.147 0.000 1.009 54 V HN -0.078 nan 8.190 nan 0.000 0.426 55 F N 5.206 125.167 119.950 0.020 0.000 2.507 55 F HA 0.844 5.371 4.527 0.000 0.000 0.325 55 F C -1.334 174.513 175.800 0.079 0.000 1.116 55 F CA -1.347 56.694 58.000 0.069 0.000 0.930 55 F CB 1.635 40.670 39.000 0.058 0.000 1.146 55 F HN 0.299 nan 8.300 nan 0.000 0.447 56 L N 5.041 126.055 121.223 -0.349 0.000 2.343 56 L HA 0.483 4.823 4.340 0.000 0.000 0.278 56 L C -0.084 176.355 176.870 -0.718 0.000 0.996 56 L CA -0.335 54.234 54.840 -0.452 0.000 0.831 56 L CB 1.713 43.703 42.059 -0.115 0.000 1.232 56 L HN 0.633 nan 8.230 nan 0.000 0.413 57 S N 1.468 116.686 115.700 -0.804 0.000 2.617 57 S HA 0.683 5.153 4.470 0.000 0.000 0.283 57 S C 0.954 175.407 174.600 -0.245 0.000 1.189 57 S CA -0.010 57.891 58.200 -0.498 0.000 1.036 57 S CB 1.632 64.626 63.200 -0.343 0.000 1.014 57 S HN 0.688 nan 8.310 nan 0.000 0.522 58 A N 2.474 125.157 122.820 -0.229 0.000 2.251 58 A HA 0.271 4.591 4.320 0.000 0.000 0.209 58 A C 0.148 177.550 177.584 -0.303 0.000 1.187 58 A CA 0.429 52.068 52.037 -0.663 0.000 0.823 58 A CB -0.497 18.337 19.000 -0.278 0.000 0.846 58 A HN 0.888 nan 8.150 nan 0.000 0.486 59 D N -2.940 117.416 120.400 -0.074 0.000 2.596 59 D HA 0.340 4.980 4.640 0.000 0.000 0.262 59 D C 0.386 176.703 176.300 0.028 0.000 1.210 59 D CA -0.726 53.285 54.000 0.018 0.000 0.873 59 D CB 0.156 40.908 40.800 -0.079 0.000 1.408 59 D HN -0.108 nan 8.370 nan 0.000 0.441 60 L N 0.114 121.353 121.223 0.027 0.000 2.141 60 L HA -0.087 4.253 4.340 0.000 0.000 0.209 60 L C 2.112 178.991 176.870 0.014 0.000 1.094 60 L CA 1.059 55.915 54.840 0.026 0.000 0.763 60 L CB -0.423 41.650 42.059 0.023 0.000 0.908 60 L HN 0.477 nan 8.230 nan 0.000 0.437 61 E N -0.279 119.876 120.200 -0.074 0.000 2.070 61 E HA -0.263 4.087 4.350 0.000 0.000 0.197 61 E C 2.022 178.489 176.600 -0.222 0.000 1.004 61 E CA 1.902 58.168 56.400 -0.223 0.000 0.805 61 E CB -0.322 29.117 29.700 -0.434 0.000 0.744 61 E HN 0.609 nan 8.360 nan 0.000 0.451 62 W N 0.249 121.613 121.300 0.106 0.000 2.519 62 W HA -0.045 4.615 4.660 0.000 0.000 0.266 62 W C 2.396 179.135 176.519 0.368 0.000 1.253 62 W CA 0.085 57.551 57.345 0.202 0.000 1.274 62 W CB -0.119 29.466 29.460 0.208 0.000 1.114 62 W HN 0.093 nan 8.180 nan 0.000 0.596 63 M N 0.592 120.478 119.600 0.476 0.000 2.156 63 M HA -0.136 4.344 4.480 0.000 0.000 0.264 63 M C 1.400 177.860 176.300 0.267 0.000 1.067 63 M CA 1.879 57.422 55.300 0.405 0.000 1.131 63 M CB -0.767 31.959 32.600 0.210 0.000 1.368 63 M HN -0.243 nan 8.290 nan 0.000 0.416 64 D N -0.888 119.614 120.400 0.170 0.000 2.116 64 D HA -0.250 4.390 4.640 0.000 0.000 0.193 64 D C 1.901 178.288 176.300 0.145 0.000 0.998 64 D CA 1.671 55.734 54.000 0.106 0.000 0.836 64 D CB -0.733 40.086 40.800 0.032 0.000 0.951 64 D HN 0.537 nan 8.370 nan 0.000 0.449 65 Y N 1.215 121.548 120.300 0.056 0.000 2.114 65 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 65 Y C 2.247 178.286 175.900 0.231 0.000 1.165 65 Y CA 1.506 59.678 58.100 0.120 0.000 1.148 65 Y CB -0.339 38.170 38.460 0.081 0.000 0.972 65 Y HN -0.047 nan 8.280 nan 0.000 0.504 66 L N -0.122 121.294 121.223 0.322 0.000 2.093 66 L HA -0.222 4.118 4.340 0.000 0.000 0.208 66 L C 2.651 179.588 176.870 0.111 0.000 1.085 66 L CA 1.641 56.590 54.840 0.181 0.000 0.755 66 L CB -0.642 41.534 42.059 0.196 0.000 0.904 66 L HN 0.330 nan 8.230 nan 0.000 0.435 67 Q N 0.132 120.000 119.800 0.112 0.000 2.061 67 Q HA -0.276 4.065 4.340 0.000 0.000 0.204 67 Q C 2.202 178.209 176.000 0.011 0.000 0.984 67 Q CA 1.785 57.624 55.803 0.060 0.000 0.846 67 Q CB 0.030 28.802 28.738 0.057 0.000 0.902 67 Q HN 0.529 nan 8.270 nan 0.000 0.421 68 Q N -0.927 118.865 119.800 -0.013 0.000 2.170 68 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 68 Q C 1.151 177.012 176.000 -0.231 0.000 0.976 68 Q CA 1.359 57.089 55.803 -0.121 0.000 0.858 68 Q CB 0.028 28.669 28.738 -0.162 0.000 0.907 68 Q HN 0.540 nan 8.270 nan 0.000 0.433 69 H N -1.139 117.813 119.070 -0.197 0.000 2.533 69 H HA 0.195 4.751 4.556 0.000 0.000 0.271 69 H C 0.900 176.170 175.328 -0.096 0.000 1.000 69 H CA 0.586 56.528 56.048 -0.176 0.000 1.149 69 H CB 0.244 29.854 29.762 -0.254 0.000 1.375 69 H HN 0.405 nan 8.280 nan 0.000 0.582 70 G N 0.527 109.327 108.800 0.000 0.000 2.179 70 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 70 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 70 G C 0.810 175.720 174.900 0.015 0.000 1.010 70 G CA 0.651 45.750 45.100 -0.001 0.000 0.736 70 G HN 0.473 nan 8.290 nan 0.000 0.513 71 L N -1.239 120.003 121.223 0.031 0.000 2.513 71 L HA 0.340 4.680 4.340 0.000 0.000 0.222 71 L C 0.762 177.650 176.870 0.029 0.000 1.096 71 L CA 0.320 55.172 54.840 0.020 0.000 0.857 71 L CB 0.620 42.685 42.059 0.010 0.000 1.026 71 L HN 0.145 nan 8.230 nan 0.000 0.469 72 V N 1.060 121.004 119.914 0.050 0.000 2.531 72 V HA 0.326 4.447 4.120 0.000 0.000 0.301 72 V C -0.142 175.979 176.094 0.046 0.000 1.034 72 V CA -0.617 61.720 62.300 0.061 0.000 0.865 72 V CB 2.290 34.177 31.823 0.106 0.000 0.995 72 V HN 0.018 nan 8.190 nan 0.000 0.424 73 L N 7.037 128.283 121.223 0.038 0.000 2.326 73 L HA 0.323 4.663 4.340 0.000 0.000 0.278 73 L C -1.299 175.594 176.870 0.038 0.000 1.092 73 L CA -1.506 53.353 54.840 0.031 0.000 0.810 73 L CB 1.684 43.759 42.059 0.027 0.000 1.153 73 L HN 0.443 nan 8.230 nan 0.000 0.439 74 P HA -0.149 nan 4.420 nan 0.000 0.220 74 P C 1.135 178.463 177.300 0.047 0.000 1.148 74 P CA 0.972 64.095 63.100 0.039 0.000 0.803 74 P CB 0.227 31.944 31.700 0.029 0.000 0.782 75 A N -0.295 122.552 122.820 0.044 0.000 2.015 75 A HA -0.187 4.133 4.320 0.000 0.000 0.219 75 A C 1.981 179.610 177.584 0.075 0.000 1.163 75 A CA 1.293 53.361 52.037 0.053 0.000 0.646 75 A CB -1.014 18.009 19.000 0.040 0.000 0.806 75 A HN 0.244 nan 8.150 nan 0.000 0.448 76 Q N -0.651 119.188 119.800 0.065 0.000 2.280 76 Q HA 0.077 4.417 4.340 0.000 0.000 0.201 76 Q C 0.141 176.163 176.000 0.037 0.000 0.890 76 Q CA -0.118 55.724 55.803 0.066 0.000 0.947 76 Q CB 0.218 28.985 28.738 0.049 0.000 1.081 76 Q HN 0.787 nan 8.270 nan 0.000 0.502 77 R N 0.634 121.159 120.500 0.043 0.000 2.711 77 R HA 0.497 4.837 4.340 0.000 0.000 0.284 77 R C -0.803 175.512 176.300 0.024 0.000 0.968 77 R CA -0.678 55.400 56.100 -0.037 0.000 0.924 77 R CB 1.259 31.563 30.300 0.006 0.000 1.162 77 R HN 0.007 nan 8.270 nan 0.000 0.465 78 H N -0.398 118.672 119.070 0.000 0.000 3.024 78 H HA 0.265 4.821 4.556 0.000 0.000 0.324 78 H C -1.436 173.875 175.328 -0.028 0.000 1.347 78 H CA -1.160 54.881 56.048 -0.012 0.000 1.182 78 H CB 0.834 30.584 29.762 -0.019 0.000 1.889 78 H HN 0.532 nan 8.280 nan 0.000 0.528 79 N N 1.275 120.058 118.700 0.138 0.000 2.442 79 N HA 0.097 4.837 4.740 0.000 0.000 0.265 79 N C 0.618 176.169 175.510 0.069 0.000 1.138 79 N CA -0.313 52.776 53.050 0.066 0.000 0.956 79 N CB 2.028 40.548 38.487 0.054 0.000 1.067 79 N HN 0.540 nan 8.380 nan 0.000 0.474 80 L N 2.946 124.165 121.223 -0.007 0.000 2.445 80 L HA 0.414 4.754 4.340 0.000 0.000 0.207 80 L C -0.212 176.562 176.870 -0.160 0.000 1.053 80 L CA 1.050 55.834 54.840 -0.094 0.000 0.841 80 L CB 0.280 42.206 42.059 -0.221 0.000 1.074 80 L HN 0.421 nan 8.230 nan 0.000 0.479 81 L N -1.631 119.516 121.223 -0.127 0.000 2.359 81 L HA 0.767 5.107 4.340 0.000 0.000 0.256 81 L C -0.335 176.594 176.870 0.098 0.000 1.026 81 L CA -0.585 54.177 54.840 -0.129 0.000 0.828 81 L CB 1.750 43.525 42.059 -0.474 0.000 1.406 81 L HN -0.031 nan 8.230 nan 0.000 0.413 82 G N -0.410 108.461 108.800 0.118 0.000 2.730 82 G HA2 0.643 4.603 3.960 0.000 0.000 0.289 82 G HA3 0.643 4.603 3.960 0.000 0.000 0.289 82 G C -1.798 173.193 174.900 0.152 0.000 1.341 82 G CA -0.307 44.889 45.100 0.160 0.000 0.932 82 G HN 0.424 nan 8.290 nan 0.000 0.481 83 N N -1.560 117.181 118.700 0.068 0.000 2.825 83 N HA 0.608 5.349 4.740 0.000 0.000 0.253 83 N C -0.483 175.023 175.510 -0.006 0.000 1.426 83 N CA -0.239 52.797 53.050 -0.023 0.000 0.851 83 N CB 2.237 40.650 38.487 -0.123 0.000 1.470 83 N HN 0.770 nan 8.380 nan 0.000 0.517 84 T N -1.265 113.300 114.554 0.018 0.000 2.944 84 T HA 0.667 5.017 4.350 0.000 0.000 0.284 84 T C -0.402 174.362 174.700 0.107 0.000 1.010 84 T CA -0.614 61.534 62.100 0.079 0.000 1.025 84 T CB 1.342 70.258 68.868 0.080 0.000 1.079 84 T HN 0.247 nan 8.240 nan 0.000 0.516 85 L N 2.758 124.040 121.223 0.098 0.000 2.287 85 L HA 0.665 5.005 4.340 0.000 0.000 0.287 85 L C -0.455 176.584 176.870 0.282 0.000 1.022 85 L CA -0.591 54.282 54.840 0.055 0.000 0.814 85 L CB 1.249 43.138 42.059 -0.284 0.000 1.217 85 L HN 0.803 nan 8.230 nan 0.000 0.420 86 V N 2.825 122.878 119.914 0.232 0.000 2.864 86 V HA 0.632 4.752 4.120 0.000 0.000 0.314 86 V C -0.719 175.561 176.094 0.311 0.000 1.073 86 V CA -1.073 61.375 62.300 0.247 0.000 0.956 86 V CB 1.838 33.726 31.823 0.108 0.000 1.023 86 V HN 0.677 nan 8.190 nan 0.000 0.435 87 L N 4.871 126.220 121.223 0.210 0.000 2.275 87 L HA 0.779 5.119 4.340 0.000 0.000 0.288 87 L C -0.099 176.807 176.870 0.060 0.000 1.046 87 L CA 0.082 55.018 54.840 0.160 0.000 0.805 87 L CB 1.281 43.324 42.059 -0.027 0.000 1.193 87 L HN 0.902 nan 8.230 nan 0.000 0.426 88 V N 2.460 122.410 119.914 0.060 0.000 2.960 88 V HA 1.069 5.189 4.120 0.000 0.000 0.315 88 V C -0.289 175.818 176.094 0.022 0.000 1.087 88 V CA -0.193 62.125 62.300 0.030 0.000 0.982 88 V CB 1.196 33.034 31.823 0.026 0.000 1.039 88 V HN 1.062 nan 8.190 nan 0.000 0.437 89 A N 2.526 125.353 122.820 0.011 0.000 2.569 89 A HA 1.024 5.344 4.320 0.000 0.000 0.290 89 A C -3.168 174.419 177.584 0.005 0.000 1.136 89 A CA -2.052 49.990 52.037 0.008 0.000 0.710 89 A CB 1.709 20.710 19.000 0.003 0.000 1.303 89 A HN 0.723 nan 8.150 nan 0.000 0.413 90 P HA 0.225 nan 4.420 nan 0.000 0.267 90 P C 0.931 178.232 177.300 0.001 0.000 1.200 90 P CA 0.782 63.883 63.100 0.002 0.000 0.772 90 P CB 0.700 32.401 31.700 0.002 0.000 0.855 91 A N 2.753 125.574 122.820 0.001 0.000 1.958 91 A HA -0.234 4.086 4.320 0.000 0.000 0.221 91 A C 2.002 179.585 177.584 -0.001 0.000 1.178 91 A CA 2.565 54.602 52.037 -0.000 0.000 0.642 91 A CB -1.742 17.258 19.000 0.000 0.000 0.816 91 A HN 0.627 nan 8.150 nan 0.000 0.453 92 S N -0.923 114.777 115.700 -0.001 0.000 2.603 92 S HA 0.138 4.608 4.470 0.000 0.000 0.220 92 S C 0.896 175.495 174.600 -0.002 0.000 0.967 92 S CA 0.543 58.742 58.200 -0.002 0.000 0.920 92 S CB -0.594 62.606 63.200 -0.001 0.000 0.773 92 S HN 0.425 nan 8.310 nan 0.000 0.529 93 S N 1.692 117.391 115.700 -0.002 0.000 2.516 93 S HA 0.209 4.679 4.470 0.000 0.000 0.282 93 S C 0.834 175.432 174.600 -0.005 0.000 1.286 93 S CA -0.529 57.670 58.200 -0.003 0.000 1.066 93 S CB 0.270 63.469 63.200 -0.003 0.000 0.884 93 S HN 0.278 nan 8.310 nan 0.000 0.491 94 K N 4.052 124.449 120.400 -0.005 0.000 2.417 94 K HA 0.215 4.535 4.320 0.000 0.000 0.196 94 K C 0.314 176.910 176.600 -0.008 0.000 1.023 94 K CA -0.048 56.236 56.287 -0.006 0.000 1.122 94 K CB -0.287 32.210 32.500 -0.005 0.000 0.850 94 K HN 0.609 nan 8.250 nan 0.000 0.521 95 L N 2.816 124.034 121.223 -0.008 0.000 2.559 95 L HA -0.079 4.261 4.340 0.000 0.000 0.282 95 L C 0.564 177.426 176.870 -0.014 0.000 1.232 95 L CA 0.353 55.187 54.840 -0.010 0.000 0.885 95 L CB 0.170 42.224 42.059 -0.009 0.000 1.131 95 L HN 0.142 nan 8.230 nan 0.000 0.498 96 R N 2.747 123.237 120.500 -0.016 0.000 2.409 96 R HA 0.678 5.018 4.340 0.000 0.000 0.313 96 R C -1.731 174.553 176.300 -0.027 0.000 0.953 96 R CA -0.790 55.297 56.100 -0.022 0.000 0.849 96 R CB 1.435 31.723 30.300 -0.019 0.000 1.171 96 R HN 0.239 nan 8.270 nan 0.000 0.458 97 V N 2.572 122.463 119.914 -0.039 0.000 2.483 97 V HA 0.238 4.358 4.120 0.000 0.000 0.297 97 V C -0.884 175.167 176.094 -0.073 0.000 1.027 97 V CA -0.792 61.479 62.300 -0.048 0.000 0.855 97 V CB 1.823 33.617 31.823 -0.049 0.000 0.995 97 V HN 0.800 nan 8.190 nan 0.000 0.424 98 D N 7.327 127.689 120.400 -0.063 0.000 2.396 98 D HA 0.320 4.960 4.640 0.000 0.000 0.225 98 D C -1.279 174.968 176.300 -0.088 0.000 1.121 98 D CA -2.089 51.865 54.000 -0.076 0.000 0.853 98 D CB 2.211 42.983 40.800 -0.047 0.000 1.043 98 D HN 0.249 nan 8.370 nan 0.000 0.500 99 P HA -0.108 nan 4.420 nan 0.000 0.223 99 P C 1.028 178.298 177.300 -0.050 0.000 1.144 99 P CA 0.636 63.631 63.100 -0.174 0.000 0.783 99 P CB 0.466 31.849 31.700 -0.530 0.000 0.771 100 R N -0.168 120.305 120.500 -0.044 0.000 2.193 100 R HA 0.186 4.526 4.340 0.000 0.000 0.213 100 R C 1.112 177.418 176.300 0.010 0.000 1.055 100 R CA 0.214 56.316 56.100 0.002 0.000 0.995 100 R CB -0.281 30.017 30.300 -0.003 0.000 0.893 100 R HN 0.102 nan 8.270 nan 0.000 0.459 101 A N 2.953 125.771 122.820 -0.003 0.000 2.451 101 A HA 0.232 4.552 4.320 0.000 0.000 0.266 101 A C -2.194 175.399 177.584 0.015 0.000 1.119 101 A CA -1.319 50.720 52.037 0.003 0.000 0.786 101 A CB -0.060 18.936 19.000 -0.007 0.000 1.061 101 A HN -0.048 nan 8.150 nan 0.000 0.503 102 P HA 0.175 nan 4.420 nan 0.000 0.261 102 P C 1.121 178.434 177.300 0.022 0.000 1.183 102 P CA 1.863 64.979 63.100 0.026 0.000 0.761 102 P CB 0.533 32.246 31.700 0.022 0.000 0.785 103 G N 3.010 111.827 108.800 0.028 0.000 2.175 103 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 103 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 103 G C 1.147 176.057 174.900 0.016 0.000 0.979 103 G CA 0.509 45.622 45.100 0.020 0.000 0.663 103 G HN 0.667 nan 8.290 nan 0.000 0.533 104 A N -0.161 122.669 122.820 0.017 0.000 1.897 104 A HA 0.297 4.617 4.320 0.000 0.000 0.215 104 A C 2.357 179.947 177.584 0.009 0.000 1.181 104 A CA 1.743 53.784 52.037 0.007 0.000 0.620 104 A CB -0.269 18.729 19.000 -0.003 0.000 0.821 104 A HN 0.713 nan 8.150 nan 0.000 0.443 105 I N -0.065 120.520 120.570 0.025 0.000 2.142 105 I HA -0.277 3.893 4.170 0.000 0.000 0.240 105 I C 3.004 179.135 176.117 0.024 0.000 1.078 105 I CA 1.097 62.419 61.300 0.036 0.000 1.343 105 I CB -0.416 37.635 38.000 0.086 0.000 1.046 105 I HN 0.340 nan 8.210 nan 0.000 0.405 106 A N 0.878 123.708 122.820 0.018 0.000 1.892 106 A HA -0.293 4.027 4.320 0.000 0.000 0.218 106 A C 2.425 180.007 177.584 -0.004 0.000 1.188 106 A CA 2.089 54.125 52.037 -0.002 0.000 0.631 106 A CB -0.632 18.362 19.000 -0.010 0.000 0.822 106 A HN 0.319 nan 8.150 nan 0.000 0.447 107 K N 0.144 120.543 120.400 -0.001 0.000 2.063 107 K HA -0.106 4.214 4.320 0.000 0.000 0.208 107 K C 2.037 178.635 176.600 -0.003 0.000 1.048 107 K CA 1.628 57.913 56.287 -0.003 0.000 0.928 107 K CB -0.536 31.962 32.500 -0.002 0.000 0.713 107 K HN 0.366 nan 8.250 nan 0.000 0.442 108 A N 1.388 124.208 122.820 -0.001 0.000 2.121 108 A HA -0.038 4.282 4.320 0.000 0.000 0.218 108 A C 2.159 179.743 177.584 -0.001 0.000 1.154 108 A CA 0.762 52.798 52.037 -0.001 0.000 0.679 108 A CB -0.428 18.571 19.000 -0.001 0.000 0.795 108 A HN 0.349 nan 8.150 nan 0.000 0.458 109 L N -1.155 120.067 121.223 -0.001 0.000 2.456 109 L HA 0.067 4.407 4.340 0.000 0.000 0.224 109 L C 1.799 178.665 176.870 -0.007 0.000 1.148 109 L CA 0.361 55.199 54.840 -0.004 0.000 0.825 109 L CB -1.206 40.848 42.059 -0.008 0.000 0.937 109 L HN 0.634 nan 8.230 nan 0.000 0.450 110 G N 0.590 109.385 108.800 -0.007 0.000 2.564 110 G HA2 -0.420 3.541 3.960 0.000 0.000 0.273 110 G HA3 -0.420 3.541 3.960 0.000 0.000 0.273 110 G C 0.536 175.430 174.900 -0.010 0.000 1.242 110 G CA 0.637 45.733 45.100 -0.007 0.000 0.951 110 G HN 0.254 nan 8.290 nan 0.000 0.564 111 E N 0.067 120.261 120.200 -0.009 0.000 2.028 111 E HA 0.040 4.390 4.350 0.000 0.000 0.190 111 E C 2.027 178.619 176.600 -0.012 0.000 0.984 111 E CA 1.907 58.301 56.400 -0.010 0.000 0.800 111 E CB -0.053 29.642 29.700 -0.009 0.000 0.758 111 E HN 0.409 nan 8.360 nan 0.000 0.448 112 N N -0.564 118.129 118.700 -0.011 0.000 2.160 112 N HA 0.167 4.907 4.740 0.000 0.000 0.226 112 N C -0.186 175.316 175.510 -0.013 0.000 1.256 112 N CA 0.457 53.499 53.050 -0.013 0.000 0.890 112 N CB 1.060 39.541 38.487 -0.011 0.000 1.116 112 N HN 0.062 nan 8.380 nan 0.000 0.517 113 G N 0.710 109.503 108.800 -0.012 0.000 2.491 113 G HA2 0.226 4.186 3.960 0.000 0.000 0.238 113 G HA3 0.226 4.186 3.960 0.000 0.000 0.238 113 G C 0.103 174.995 174.900 -0.014 0.000 1.277 113 G CA -0.166 44.928 45.100 -0.010 0.000 0.851 113 G HN 0.086 nan 8.290 nan 0.000 0.573 114 R N 0.065 120.558 120.500 -0.011 0.000 2.778 114 R HA 0.387 4.727 4.340 0.000 0.000 0.277 114 R C -1.129 175.168 176.300 -0.005 0.000 0.977 114 R CA -1.054 55.037 56.100 -0.014 0.000 0.950 114 R CB 2.081 32.373 30.300 -0.014 0.000 1.165 114 R HN 0.375 nan 8.270 nan 0.000 0.474 115 L N 2.036 123.256 121.223 -0.005 0.000 2.255 115 L HA 0.375 4.715 4.340 0.000 0.000 0.289 115 L C -0.435 176.445 176.870 0.016 0.000 1.046 115 L CA -0.045 54.804 54.840 0.014 0.000 0.816 115 L CB 1.040 43.112 42.059 0.023 0.000 1.197 115 L HN 0.756 nan 8.230 nan 0.000 0.427 116 A N 5.883 128.713 122.820 0.017 0.000 2.451 116 A HA 0.581 4.901 4.320 0.000 0.000 0.266 116 A C -0.324 177.268 177.584 0.013 0.000 1.119 116 A CA 0.220 52.264 52.037 0.012 0.000 0.786 116 A CB -0.167 18.837 19.000 0.007 0.000 1.061 116 A HN 1.120 nan 8.150 nan 0.000 0.503 117 V N 0.350 120.272 119.914 0.013 0.000 3.114 117 V HA 0.905 5.026 4.120 0.000 0.000 0.308 117 V C 0.431 176.525 176.094 0.001 0.000 1.168 117 V CA -0.431 61.873 62.300 0.006 0.000 1.015 117 V CB 1.040 32.889 31.823 0.043 0.000 1.050 117 V HN 1.392 nan 8.190 nan 0.000 0.433 118 G N 1.101 109.889 108.800 -0.019 0.000 2.491 118 G HA2 0.298 4.258 3.960 0.000 0.000 0.238 118 G HA3 0.298 4.258 3.960 0.000 0.000 0.238 118 G C 0.005 174.916 174.900 0.018 0.000 1.277 118 G CA -0.087 45.008 45.100 -0.007 0.000 0.851 118 G HN 0.990 nan 8.290 nan 0.000 0.573 119 Q N 0.289 120.101 119.800 0.021 0.000 2.262 119 Q HA -0.069 4.271 4.340 0.000 0.000 0.298 119 Q C 1.794 177.821 176.000 0.045 0.000 1.083 119 Q CA 0.902 56.727 55.803 0.037 0.000 0.962 119 Q CB 0.517 29.269 28.738 0.024 0.000 1.104 119 Q HN 0.743 nan 8.270 nan 0.000 0.376 120 T N 0.764 115.362 114.554 0.072 0.000 2.951 120 T HA -0.027 4.323 4.350 0.000 0.000 0.268 120 T C 1.538 176.236 174.700 -0.002 0.000 1.073 120 T CA 0.904 63.027 62.100 0.039 0.000 1.134 120 T CB 0.038 68.959 68.868 0.088 0.000 0.884 120 T HN 0.519 nan 8.240 nan 0.000 0.479 121 A N 0.650 123.490 122.820 0.033 0.000 2.014 121 A HA 0.247 4.567 4.320 0.000 0.000 0.218 121 A C 2.457 180.093 177.584 0.086 0.000 1.163 121 A CA 1.389 53.444 52.037 0.030 0.000 0.652 121 A CB -0.353 18.675 19.000 0.047 0.000 0.808 121 A HN 0.514 nan 8.150 nan 0.000 0.449 122 S N -1.848 113.927 115.700 0.125 0.000 2.930 122 S HA 0.178 4.648 4.470 0.000 0.000 0.253 122 S C 0.321 175.056 174.600 0.224 0.000 1.083 122 S CA -0.092 58.266 58.200 0.263 0.000 0.836 122 S CB 0.273 63.554 63.200 0.136 0.000 0.814 122 S HN 0.122 nan 8.310 nan 0.000 0.467 123 V N 4.943 124.900 119.914 0.072 0.000 2.450 123 V HA 0.104 4.224 4.120 0.000 0.000 0.281 123 V C -1.629 174.503 176.094 0.064 0.000 1.019 123 V CA -0.905 61.417 62.300 0.038 0.000 1.062 123 V CB 0.558 32.388 31.823 0.012 0.000 0.979 123 V HN 0.235 nan 8.190 nan 0.000 0.477 124 P HA -0.247 nan 4.420 nan 0.000 0.216 124 P C 1.600 178.913 177.300 0.021 0.000 1.157 124 P CA 2.086 65.186 63.100 -0.000 0.000 0.880 124 P CB 0.193 31.966 31.700 0.123 0.000 0.791 125 A N -0.579 122.342 122.820 0.167 0.000 1.972 125 A HA -0.098 4.222 4.320 0.000 0.000 0.219 125 A C 2.468 180.023 177.584 -0.049 0.000 1.169 125 A CA 2.073 54.109 52.037 -0.002 0.000 0.635 125 A CB -1.793 16.967 19.000 -0.399 0.000 0.810 125 A HN 0.307 nan 8.150 nan 0.000 0.446 126 G N -1.065 107.713 108.800 -0.037 0.000 2.403 126 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 126 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 126 G C 1.915 176.778 174.900 -0.062 0.000 1.154 126 G CA 1.399 46.481 45.100 -0.030 0.000 0.784 126 G HN 0.590 nan 8.290 nan 0.000 0.538 127 S N -0.506 115.129 115.700 -0.109 0.000 2.368 127 S HA -0.087 4.383 4.470 0.000 0.000 0.224 127 S C 2.202 176.693 174.600 -0.182 0.000 1.029 127 S CA 1.130 59.218 58.200 -0.188 0.000 0.988 127 S CB -0.424 62.635 63.200 -0.235 0.000 0.838 127 S HN 0.397 nan 8.310 nan 0.000 0.462 128 Y N 1.878 122.119 120.300 -0.100 0.000 2.224 128 Y HA 0.042 4.592 4.550 0.000 0.000 0.289 128 Y C 2.805 178.563 175.900 -0.236 0.000 1.146 128 Y CA 0.632 58.643 58.100 -0.147 0.000 1.182 128 Y CB -1.114 37.232 38.460 -0.190 0.000 0.983 128 Y HN 0.383 nan 8.280 nan 0.000 0.524 129 A N -0.037 122.730 122.820 -0.088 0.000 1.873 129 A HA -0.085 4.235 4.320 0.000 0.000 0.215 129 A C 2.489 180.001 177.584 -0.120 0.000 1.186 129 A CA 1.802 53.718 52.037 -0.201 0.000 0.616 129 A CB -1.243 17.681 19.000 -0.127 0.000 0.823 129 A HN 0.383 nan 8.150 nan 0.000 0.442 130 A N -0.008 122.747 122.820 -0.109 0.000 1.877 130 A HA 0.133 4.453 4.320 0.000 0.000 0.216 130 A C 2.543 179.982 177.584 -0.242 0.000 1.186 130 A CA 2.285 54.161 52.037 -0.268 0.000 0.620 130 A CB -1.176 17.450 19.000 -0.624 0.000 0.822 130 A HN 1.100 nan 8.150 nan 0.000 0.443 131 A N -0.041 122.674 122.820 -0.175 0.000 1.873 131 A HA 0.046 4.366 4.320 0.000 0.000 0.218 131 A C 2.559 180.138 177.584 -0.008 0.000 1.193 131 A CA 2.652 54.638 52.037 -0.085 0.000 0.629 131 A CB -1.227 17.776 19.000 0.005 0.000 0.826 131 A HN 1.180 nan 8.150 nan 0.000 0.447 132 A N -0.485 122.335 122.820 0.001 0.000 1.883 132 A HA -0.072 4.248 4.320 0.000 0.000 0.217 132 A C 2.211 179.849 177.584 0.089 0.000 1.186 132 A CA 1.628 53.683 52.037 0.029 0.000 0.624 132 A CB -0.669 18.195 19.000 -0.227 0.000 0.822 132 A HN 0.491 nan 8.150 nan 0.000 0.444 133 L N -1.209 120.061 121.223 0.079 0.000 2.046 133 L HA -0.192 4.148 4.340 0.000 0.000 0.208 133 L C 2.906 179.913 176.870 0.227 0.000 1.077 133 L CA 1.565 56.539 54.840 0.223 0.000 0.747 133 L CB -0.462 41.813 42.059 0.359 0.000 0.896 133 L HN 0.343 nan 8.230 nan 0.000 0.432 134 R N -0.019 120.567 120.500 0.143 0.000 2.075 134 R HA -0.142 4.198 4.340 0.000 0.000 0.232 134 R C 2.311 178.660 176.300 0.081 0.000 1.126 134 R CA 1.157 57.318 56.100 0.101 0.000 0.963 134 R CB -0.162 30.093 30.300 -0.075 0.000 0.858 134 R HN 0.122 nan 8.270 nan 0.000 0.435 135 K N 0.653 121.090 120.400 0.062 0.000 2.148 135 K HA -0.023 4.298 4.320 0.000 0.000 0.204 135 K C 1.642 178.294 176.600 0.086 0.000 1.050 135 K CA 0.879 57.203 56.287 0.062 0.000 0.942 135 K CB 0.032 32.563 32.500 0.052 0.000 0.724 135 K HN 0.115 nan 8.250 nan 0.000 0.446 136 L N -0.462 120.835 121.223 0.124 0.000 2.599 136 L HA 0.131 4.471 4.340 0.000 0.000 0.230 136 L C 0.848 177.789 176.870 0.117 0.000 1.141 136 L CA 0.300 55.219 54.840 0.131 0.000 0.877 136 L CB -0.370 41.801 42.059 0.185 0.000 1.009 136 L HN 0.411 nan 8.230 nan 0.000 0.447 137 G N 0.079 108.950 108.800 0.118 0.000 2.203 137 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 137 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 137 G C 0.784 175.762 174.900 0.130 0.000 1.012 137 G CA 0.299 45.468 45.100 0.114 0.000 0.749 137 G HN 0.402 nan 8.290 nan 0.000 0.512 138 Q N -1.410 118.490 119.800 0.166 0.000 2.247 138 Q HA 0.145 4.486 4.340 0.000 0.000 0.211 138 Q C 1.830 177.937 176.000 0.178 0.000 0.861 138 Q CA 0.051 55.944 55.803 0.150 0.000 0.949 138 Q CB -0.126 28.703 28.738 0.152 0.000 1.115 138 Q HN 0.845 nan 8.270 nan 0.000 0.507 139 W N 2.241 123.564 121.300 0.039 0.000 2.354 139 W HA -0.205 4.455 4.660 0.000 0.000 0.315 139 W C 0.314 176.846 176.519 0.022 0.000 1.206 139 W CA 1.603 58.964 57.345 0.027 0.000 1.290 139 W CB 0.158 29.630 29.460 0.019 0.000 1.152 139 W HN 0.112 nan 8.180 nan 0.000 0.489 140 D N 0.342 120.723 120.400 -0.032 0.000 2.158 140 D HA -0.214 4.426 4.640 0.000 0.000 0.197 140 D C 2.433 178.616 176.300 -0.195 0.000 0.995 140 D CA 2.460 56.365 54.000 -0.158 0.000 0.846 140 D CB -0.677 40.128 40.800 0.008 0.000 0.941 140 D HN 0.237 nan 8.370 nan 0.000 0.456 141 S N -0.251 115.384 115.700 -0.109 0.000 2.447 141 S HA -0.106 4.364 4.470 0.000 0.000 0.233 141 S C 1.897 176.413 174.600 -0.140 0.000 1.006 141 S CA 1.275 59.420 58.200 -0.091 0.000 0.957 141 S CB -0.183 62.999 63.200 -0.031 0.000 0.773 141 S HN 0.234 nan 8.310 nan 0.000 0.507 142 V N -0.673 119.106 119.914 -0.224 0.000 3.556 142 V HA 0.292 4.412 4.120 0.000 0.000 0.287 142 V C 2.157 177.993 176.094 -0.431 0.000 1.422 142 V CA 0.490 62.646 62.300 -0.240 0.000 1.038 142 V CB -0.429 31.317 31.823 -0.128 0.000 0.850 142 V HN 0.530 nan 8.190 nan 0.000 0.437 143 S N 1.295 116.538 115.700 -0.761 0.000 2.419 143 S HA -0.179 4.291 4.470 0.000 0.000 0.235 143 S C 1.511 175.827 174.600 -0.475 0.000 1.019 143 S CA 1.883 59.447 58.200 -1.060 0.000 0.982 143 S CB -0.907 61.431 63.200 -1.438 0.000 0.789 143 S HN 0.682 nan 8.310 nan 0.000 0.490 144 N N 1.087 119.601 118.700 -0.309 0.000 2.322 144 N HA 0.172 4.912 4.740 0.000 0.000 0.194 144 N C 0.341 175.775 175.510 -0.127 0.000 1.126 144 N CA 0.140 53.087 53.050 -0.171 0.000 0.845 144 N CB 0.231 38.643 38.487 -0.125 0.000 0.976 144 N HN 0.525 nan 8.380 nan 0.000 0.475 145 R N 0.429 120.842 120.500 -0.146 0.000 2.690 145 R HA 0.340 4.680 4.340 0.000 0.000 0.419 145 R C -0.347 175.906 176.300 -0.078 0.000 1.090 145 R CA -0.156 55.888 56.100 -0.093 0.000 1.064 145 R CB 0.678 30.928 30.300 -0.083 0.000 1.391 145 R HN -0.042 nan 8.270 nan 0.000 0.586 146 L N 0.677 121.850 121.223 -0.083 0.000 2.375 146 L HA 0.470 4.810 4.340 0.000 0.000 0.271 146 L C 0.573 177.432 176.870 -0.018 0.000 1.107 146 L CA -0.662 54.153 54.840 -0.042 0.000 0.806 146 L CB 1.350 43.393 42.059 -0.027 0.000 1.146 146 L HN 0.080 nan 8.230 nan 0.000 0.447 147 A N 2.603 125.421 122.820 -0.004 0.000 2.969 147 A HA 0.286 4.606 4.320 0.000 0.000 0.328 147 A C 0.036 177.626 177.584 0.010 0.000 1.355 147 A CA -0.539 51.499 52.037 0.001 0.000 1.018 147 A CB -0.456 18.544 19.000 0.000 0.000 1.159 147 A HN 0.753 nan 8.150 nan 0.000 0.505 148 E N 1.213 121.423 120.200 0.016 0.000 2.366 148 E HA 0.265 4.616 4.350 0.000 0.000 0.266 148 E C -0.180 176.429 176.600 0.014 0.000 1.015 148 E CA 0.325 56.740 56.400 0.025 0.000 0.906 148 E CB 0.581 30.304 29.700 0.039 0.000 0.979 148 E HN 0.539 nan 8.360 nan 0.000 0.443 149 S N 1.775 117.481 115.700 0.011 0.000 2.638 149 S HA 0.056 4.526 4.470 0.000 0.000 0.302 149 S C 1.037 175.637 174.600 0.000 0.000 1.096 149 S CA -0.909 57.293 58.200 0.004 0.000 0.953 149 S CB 1.485 64.686 63.200 0.001 0.000 1.107 149 S HN 0.719 nan 8.310 nan 0.000 0.503 150 E N 0.531 120.728 120.200 -0.004 0.000 2.268 150 E HA -0.042 4.308 4.350 0.000 0.000 0.195 150 E C 0.599 177.192 176.600 -0.011 0.000 0.995 150 E CA 0.934 57.327 56.400 -0.012 0.000 0.836 150 E CB 0.052 29.742 29.700 -0.016 0.000 0.763 150 E HN 0.468 nan 8.360 nan 0.000 0.491 151 S N -1.417 114.285 115.700 0.003 0.000 2.672 151 S HA 0.199 4.669 4.470 0.000 0.000 0.271 151 S C 0.434 175.044 174.600 0.017 0.000 1.171 151 S CA -0.340 57.872 58.200 0.019 0.000 0.817 151 S CB 1.384 64.608 63.200 0.040 0.000 1.150 151 S HN -0.022 nan 8.310 nan 0.000 0.478 152 V N 1.295 121.228 119.914 0.032 0.000 2.594 152 V HA -0.061 4.059 4.120 0.000 0.000 0.253 152 V C 2.336 178.435 176.094 0.009 0.000 1.069 152 V CA 1.678 63.968 62.300 -0.017 0.000 1.082 152 V CB -0.780 30.995 31.823 -0.080 0.000 0.680 152 V HN 0.794 nan 8.190 nan 0.000 0.469 153 R N 0.124 120.651 120.500 0.046 0.000 2.119 153 R HA 0.153 4.493 4.340 0.000 0.000 0.222 153 R C 2.284 178.594 176.300 0.017 0.000 1.088 153 R CA 1.297 57.419 56.100 0.037 0.000 0.984 153 R CB -1.173 29.153 30.300 0.044 0.000 0.884 153 R HN 0.581 nan 8.270 nan 0.000 0.447 154 A N 1.107 123.936 122.820 0.014 0.000 1.930 154 A HA -0.024 4.296 4.320 0.000 0.000 0.217 154 A C 2.335 179.920 177.584 0.002 0.000 1.175 154 A CA 1.628 53.669 52.037 0.006 0.000 0.627 154 A CB -0.464 18.538 19.000 0.004 0.000 0.815 154 A HN 0.296 nan 8.150 nan 0.000 0.443 155 A N -0.332 122.487 122.820 -0.002 0.000 1.877 155 A HA -0.052 4.268 4.320 0.000 0.000 0.216 155 A C 2.123 179.704 177.584 -0.004 0.000 1.186 155 A CA 1.699 53.733 52.037 -0.006 0.000 0.620 155 A CB -0.673 18.315 19.000 -0.019 0.000 0.822 155 A HN 0.670 nan 8.150 nan 0.000 0.443 156 L N -0.562 120.659 121.223 -0.004 0.000 2.013 156 L HA -0.193 4.147 4.340 0.000 0.000 0.212 156 L C 2.550 179.422 176.870 0.004 0.000 1.073 156 L CA 2.297 57.139 54.840 0.002 0.000 0.753 156 L CB -0.416 41.648 42.059 0.009 0.000 0.890 156 L HN 0.458 nan 8.230 nan 0.000 0.432 157 M N -1.505 118.097 119.600 0.004 0.000 2.149 157 M HA -0.252 4.228 4.480 0.000 0.000 0.261 157 M C 2.193 178.494 176.300 0.002 0.000 1.064 157 M CA 1.730 57.032 55.300 0.003 0.000 1.102 157 M CB -0.394 32.207 32.600 0.003 0.000 1.369 157 M HN 0.309 nan 8.290 nan 0.000 0.408 158 L N -0.765 120.459 121.223 0.002 0.000 2.042 158 L HA -0.215 4.125 4.340 0.000 0.000 0.210 158 L C 2.365 179.236 176.870 0.003 0.000 1.076 158 L CA 1.032 55.873 54.840 0.002 0.000 0.749 158 L CB -0.678 41.382 42.059 0.002 0.000 0.893 158 L HN 0.154 nan 8.230 nan 0.000 0.432 159 V N -1.332 118.584 119.914 0.004 0.000 2.307 159 V HA -0.272 3.848 4.120 0.000 0.000 0.245 159 V C 2.650 178.747 176.094 0.004 0.000 1.045 159 V CA 1.892 64.195 62.300 0.005 0.000 1.024 159 V CB -0.367 31.461 31.823 0.008 0.000 0.651 159 V HN 0.439 nan 8.190 nan 0.000 0.449 160 S N 0.103 115.805 115.700 0.004 0.000 2.374 160 S HA -0.242 4.228 4.470 0.000 0.000 0.227 160 S C 2.011 176.613 174.600 0.002 0.000 1.037 160 S CA 1.741 59.943 58.200 0.003 0.000 1.024 160 S CB -0.282 62.920 63.200 0.003 0.000 0.861 160 S HN 0.613 nan 8.310 nan 0.000 0.456 161 R N -0.014 120.487 120.500 0.002 0.000 2.313 161 R HA 0.181 4.521 4.340 0.000 0.000 0.199 161 R C 1.566 177.867 176.300 0.001 0.000 0.958 161 R CA 0.529 56.630 56.100 0.001 0.000 1.047 161 R CB -0.287 30.014 30.300 0.001 0.000 0.955 161 R HN 0.539 nan 8.270 nan 0.000 0.481 162 G N 1.415 110.215 108.800 0.001 0.000 2.148 162 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 162 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 162 G C 0.497 175.397 174.900 0.000 0.000 0.981 162 G CA 0.438 45.538 45.100 0.001 0.000 0.670 162 G HN 0.477 nan 8.290 nan 0.000 0.528 163 E N -0.218 119.983 120.200 0.000 0.000 2.442 163 E HA 0.449 4.799 4.350 0.000 0.000 0.195 163 E C 1.130 177.730 176.600 -0.000 0.000 1.030 163 E CA 0.655 57.055 56.400 -0.000 0.000 0.869 163 E CB 0.378 30.077 29.700 -0.001 0.000 0.857 163 E HN 0.832 nan 8.360 nan 0.000 0.505 164 A N 1.369 124.190 122.820 0.001 0.000 2.398 164 A HA 0.361 4.681 4.320 0.000 0.000 0.301 164 A C -2.181 175.406 177.584 0.004 0.000 1.041 164 A CA -1.360 50.678 52.037 0.003 0.000 0.711 164 A CB 1.112 20.114 19.000 0.004 0.000 1.240 164 A HN -0.173 nan 8.150 nan 0.000 0.420 165 P HA 0.044 nan 4.420 nan 0.000 0.223 165 P C 0.026 177.332 177.300 0.009 0.000 1.151 165 P CA 0.911 64.013 63.100 0.004 0.000 0.787 165 P CB 0.320 32.022 31.700 0.002 0.000 0.788 166 L N -1.878 119.354 121.223 0.015 0.000 2.424 166 L HA 0.746 5.086 4.340 0.000 0.000 0.258 166 L C -0.083 176.807 176.870 0.033 0.000 0.995 166 L CA -0.843 54.013 54.840 0.026 0.000 0.821 166 L CB 2.501 44.580 42.059 0.033 0.000 1.383 166 L HN -0.110 nan 8.230 nan 0.000 0.410 167 G N 1.341 110.168 108.800 0.045 0.000 2.692 167 G HA2 0.720 4.680 3.960 0.000 0.000 0.291 167 G HA3 0.720 4.680 3.960 0.000 0.000 0.291 167 G C -1.690 173.254 174.900 0.073 0.000 1.423 167 G CA -0.468 44.659 45.100 0.044 0.000 0.843 167 G HN 0.381 nan 8.290 nan 0.000 0.486 168 I N 1.343 121.941 120.570 0.047 0.000 2.382 168 I HA 0.530 4.700 4.170 0.000 0.000 0.286 168 I C 0.211 176.280 176.117 -0.081 0.000 1.002 168 I CA -0.948 60.374 61.300 0.037 0.000 1.135 168 I CB 1.502 39.492 38.000 -0.016 0.000 1.288 168 I HN 0.477 nan 8.210 nan 0.000 0.448 169 V N 2.741 122.601 119.914 -0.089 0.000 3.105 169 V HA 0.567 4.687 4.120 0.000 0.000 0.311 169 V C -1.062 174.901 176.094 -0.219 0.000 1.287 169 V CA -0.890 61.282 62.300 -0.214 0.000 1.066 169 V CB 1.690 33.459 31.823 -0.090 0.000 1.105 169 V HN 0.419 nan 8.190 nan 0.000 0.462 170 Y N 0.608 120.911 120.300 0.006 0.000 2.301 170 Y HA 0.612 5.162 4.550 0.000 0.000 0.328 170 Y C 1.768 177.638 175.900 -0.051 0.000 1.242 170 Y CA 0.581 58.662 58.100 -0.032 0.000 1.323 170 Y CB 0.947 39.396 38.460 -0.020 0.000 1.266 170 Y HN 0.861 nan 8.280 nan 0.000 0.527 171 G N 0.306 109.172 108.800 0.110 0.000 2.505 171 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 171 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 171 G C 1.673 176.543 174.900 -0.050 0.000 1.145 171 G CA 1.468 46.578 45.100 0.016 0.000 0.761 171 G HN 0.689 nan 8.290 nan 0.000 0.571 172 S N 0.697 116.305 115.700 -0.154 0.000 2.402 172 S HA -0.101 4.370 4.470 0.000 0.000 0.229 172 S C 1.782 176.326 174.600 -0.093 0.000 1.021 172 S CA 1.592 59.616 58.200 -0.294 0.000 0.974 172 S CB -0.235 62.420 63.200 -0.907 0.000 0.800 172 S HN 0.356 nan 8.310 nan 0.000 0.484 173 D N 2.621 123.034 120.400 0.022 0.000 2.097 173 D HA 0.007 4.647 4.640 0.000 0.000 0.195 173 D C 2.343 178.658 176.300 0.025 0.000 0.989 173 D CA 1.485 55.520 54.000 0.059 0.000 0.827 173 D CB -0.724 40.130 40.800 0.090 0.000 0.966 173 D HN 0.559 nan 8.370 nan 0.000 0.456 174 A N 1.217 124.047 122.820 0.016 0.000 1.908 174 A HA -0.223 4.097 4.320 0.000 0.000 0.218 174 A C 2.203 179.788 177.584 0.001 0.000 1.181 174 A CA 1.808 53.850 52.037 0.009 0.000 0.627 174 A CB -0.620 18.387 19.000 0.011 0.000 0.818 174 A HN 0.155 nan 8.150 nan 0.000 0.445 175 R N -0.334 120.159 120.500 -0.011 0.000 2.120 175 R HA -0.070 4.270 4.340 0.000 0.000 0.234 175 R C 1.997 178.297 176.300 -0.001 0.000 1.123 175 R CA 1.339 57.432 56.100 -0.012 0.000 0.975 175 R CB -0.359 29.923 30.300 -0.030 0.000 0.866 175 R HN 0.425 nan 8.270 nan 0.000 0.446 176 A N -0.219 122.604 122.820 0.005 0.000 2.209 176 A HA -0.045 4.275 4.320 0.000 0.000 0.212 176 A C 0.040 177.632 177.584 0.012 0.000 1.158 176 A CA 0.790 52.837 52.037 0.016 0.000 0.742 176 A CB 0.110 19.129 19.000 0.031 0.000 0.790 176 A HN 0.360 nan 8.150 nan 0.000 0.472 177 D N -1.574 118.831 120.400 0.009 0.000 2.375 177 D HA 0.504 5.144 4.640 0.000 0.000 0.241 177 D C 0.562 176.865 176.300 0.005 0.000 1.361 177 D CA 0.254 54.258 54.000 0.007 0.000 0.995 177 D CB 1.072 41.877 40.800 0.008 0.000 1.312 177 D HN -0.005 nan 8.370 nan 0.000 0.576 178 A N 3.769 126.591 122.820 0.004 0.000 2.178 178 A HA -0.117 4.203 4.320 0.000 0.000 0.218 178 A C 1.656 179.241 177.584 0.002 0.000 1.157 178 A CA 0.949 52.987 52.037 0.003 0.000 0.689 178 A CB -0.147 18.855 19.000 0.002 0.000 0.787 178 A HN 0.516 nan 8.150 nan 0.000 0.465 179 K N -0.263 120.139 120.400 0.003 0.000 2.486 179 K HA 0.089 4.409 4.320 0.000 0.000 0.194 179 K C 0.482 177.084 176.600 0.003 0.000 1.033 179 K CA 0.651 56.939 56.287 0.002 0.000 1.004 179 K CB -0.153 32.348 32.500 0.002 0.000 0.798 179 K HN 0.534 nan 8.250 nan 0.000 0.495 180 V N -0.714 119.202 119.914 0.004 0.000 2.994 180 V HA 0.550 4.671 4.120 0.000 0.000 0.318 180 V C -0.762 175.334 176.094 0.003 0.000 1.085 180 V CA -1.301 61.001 62.300 0.004 0.000 0.998 180 V CB 1.750 33.578 31.823 0.007 0.000 1.063 180 V HN 0.200 nan 8.190 nan 0.000 0.447 181 R N 1.224 121.726 120.500 0.003 0.000 2.807 181 R HA 0.833 5.173 4.340 0.000 0.000 0.276 181 R C -1.625 174.676 176.300 0.002 0.000 0.979 181 R CA -0.879 55.222 56.100 0.001 0.000 0.928 181 R CB 1.938 32.237 30.300 -0.002 0.000 1.191 181 R HN 0.509 nan 8.270 nan 0.000 0.471 182 V N 3.164 123.078 119.914 0.000 0.000 2.455 182 V HA 0.032 4.152 4.120 0.000 0.000 0.273 182 V C 1.029 177.115 176.094 -0.013 0.000 1.045 182 V CA -0.225 62.075 62.300 -0.000 0.000 0.976 182 V CB 1.335 33.159 31.823 0.002 0.000 0.993 182 V HN 0.754 nan 8.190 nan 0.000 0.475 183 V N 4.192 124.094 119.914 -0.020 0.000 2.599 183 V HA 0.351 4.471 4.120 0.000 0.000 0.245 183 V C 0.837 176.893 176.094 -0.063 0.000 1.046 183 V CA 1.520 63.798 62.300 -0.036 0.000 1.065 183 V CB 0.142 31.945 31.823 -0.034 0.000 0.703 183 V HN 0.961 nan 8.190 nan 0.000 0.464 184 A N -1.338 121.429 122.820 -0.088 0.000 2.601 184 A HA 0.652 4.972 4.320 0.000 0.000 0.291 184 A C -0.629 176.880 177.584 -0.125 0.000 1.075 184 A CA -0.365 51.593 52.037 -0.132 0.000 0.671 184 A CB 1.183 20.050 19.000 -0.221 0.000 1.277 184 A HN 0.025 nan 8.150 nan 0.000 0.417 185 T N 1.339 115.836 114.554 -0.095 0.000 2.794 185 T HA 0.577 4.927 4.350 0.000 0.000 0.280 185 T C -0.532 174.143 174.700 -0.040 0.000 0.987 185 T CA 0.113 62.209 62.100 -0.008 0.000 0.993 185 T CB 0.118 69.010 68.868 0.040 0.000 0.939 185 T HN 0.317 nan 8.240 nan 0.000 0.449 186 F N 3.827 123.823 119.950 0.077 0.000 2.484 186 F HA 0.285 4.812 4.527 0.000 0.000 0.360 186 F C -1.590 174.279 175.800 0.114 0.000 1.101 186 F CA -1.942 56.124 58.000 0.110 0.000 1.251 186 F CB -0.049 39.051 39.000 0.167 0.000 1.132 186 F HN 0.343 nan 8.300 nan 0.000 0.570 187 P HA -0.063 nan 4.420 nan 0.000 0.265 187 P C 0.185 177.520 177.300 0.059 0.000 1.187 187 P CA 0.248 63.414 63.100 0.110 0.000 0.766 187 P CB 0.605 32.348 31.700 0.072 0.000 0.820 188 D N 1.481 121.872 120.400 -0.015 0.000 2.218 188 D HA -0.193 4.447 4.640 0.000 0.000 0.204 188 D C 1.091 177.157 176.300 -0.390 0.000 0.976 188 D CA 1.335 55.236 54.000 -0.164 0.000 0.853 188 D CB -0.090 40.676 40.800 -0.056 0.000 0.939 188 D HN 0.437 nan 8.370 nan 0.000 0.481 189 D N -0.751 119.529 120.400 -0.199 0.000 2.347 189 D HA -0.101 4.539 4.640 0.000 0.000 0.215 189 D C 1.712 177.920 176.300 -0.153 0.000 0.976 189 D CA 0.804 54.709 54.000 -0.159 0.000 0.884 189 D CB -0.708 40.053 40.800 -0.065 0.000 0.915 189 D HN 0.206 nan 8.370 nan 0.000 0.526 190 S N -0.877 114.734 115.700 -0.149 0.000 2.474 190 S HA -0.073 4.397 4.470 0.000 0.000 0.235 190 S C 0.392 175.014 174.600 0.037 0.000 0.997 190 S CA 0.445 58.649 58.200 0.005 0.000 0.949 190 S CB -0.928 62.375 63.200 0.173 0.000 0.766 190 S HN 0.702 nan 8.310 nan 0.000 0.517 191 H N -1.650 117.452 119.070 0.052 0.000 2.949 191 H HA 0.731 5.288 4.556 0.000 0.000 0.356 191 H C -1.525 173.858 175.328 0.091 0.000 1.212 191 H CA -1.326 54.767 56.048 0.074 0.000 1.136 191 H CB -0.158 29.665 29.762 0.102 0.000 1.869 191 H HN -0.174 nan 8.280 nan 0.000 0.556 192 D N 0.418 120.984 120.400 0.277 0.000 2.449 192 D HA 0.271 4.911 4.640 0.000 0.000 0.236 192 D C 0.372 176.860 176.300 0.314 0.000 1.149 192 D CA 0.528 54.668 54.000 0.233 0.000 0.878 192 D CB 0.423 41.362 40.800 0.232 0.000 1.198 192 D HN 0.829 nan 8.370 nan 0.000 0.446 193 A N 2.451 125.365 122.820 0.157 0.000 2.565 193 A HA 0.051 4.371 4.320 0.000 0.000 0.237 193 A C 0.534 178.186 177.584 0.113 0.000 1.053 193 A CA 0.023 52.129 52.037 0.116 0.000 0.755 193 A CB -0.276 18.764 19.000 0.066 0.000 0.980 193 A HN 0.543 nan 8.150 nan 0.000 0.506 194 I N 3.131 123.666 120.570 -0.059 0.000 2.363 194 I HA 0.220 4.390 4.170 0.000 0.000 0.292 194 I C -0.482 175.610 176.117 -0.041 0.000 1.075 194 I CA 0.125 61.234 61.300 -0.318 0.000 1.333 194 I CB 0.435 38.100 38.000 -0.558 0.000 1.415 194 I HN 0.263 nan 8.210 nan 0.000 0.502 195 V N 7.264 127.197 119.914 0.032 0.000 2.638 195 V HA 0.305 4.425 4.120 0.000 0.000 0.306 195 V C -0.947 175.159 176.094 0.021 0.000 1.052 195 V CA -0.738 61.611 62.300 0.081 0.000 0.885 195 V CB 1.776 33.645 31.823 0.078 0.000 0.999 195 V HN 0.338 nan 8.190 nan 0.000 0.424 196 Y N 6.193 126.462 120.300 -0.051 0.000 2.504 196 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 196 Y C -2.188 173.628 175.900 -0.140 0.000 0.974 196 Y CA -2.936 55.101 58.100 -0.105 0.000 1.232 196 Y CB 1.317 39.668 38.460 -0.181 0.000 1.108 196 Y HN 0.422 nan 8.280 nan 0.000 0.509 197 P HA 0.197 nan 4.420 nan 0.000 0.282 197 P C -0.679 176.516 177.300 -0.176 0.000 1.249 197 P CA -0.286 62.766 63.100 -0.080 0.000 0.806 197 P CB 2.423 34.092 31.700 -0.050 0.000 0.984 198 V N 1.784 121.556 119.914 -0.237 0.000 2.667 198 V HA 0.846 4.966 4.120 0.000 0.000 0.308 198 V C -0.938 174.992 176.094 -0.274 0.000 1.048 198 V CA -0.811 61.332 62.300 -0.262 0.000 0.928 198 V CB 1.375 33.032 31.823 -0.276 0.000 1.004 198 V HN 0.835 nan 8.190 nan 0.000 0.444 199 A N 4.683 127.431 122.820 -0.121 0.000 2.520 199 A HA 0.917 5.237 4.320 0.000 0.000 0.298 199 A C -0.353 177.244 177.584 0.023 0.000 1.051 199 A CA -0.198 51.807 52.037 -0.053 0.000 0.690 199 A CB 1.609 20.631 19.000 0.036 0.000 1.281 199 A HN 1.964 nan 8.150 nan 0.000 0.402 200 A N 2.186 125.019 122.820 0.022 0.000 2.440 200 A HA 0.559 4.879 4.320 0.000 0.000 0.251 200 A C 0.056 177.664 177.584 0.040 0.000 1.089 200 A CA -0.196 51.868 52.037 0.045 0.000 0.779 200 A CB -0.041 18.988 19.000 0.049 0.000 1.022 200 A HN 0.795 nan 8.150 nan 0.000 0.492 201 L N 2.843 124.080 121.223 0.023 0.000 2.380 201 L HA 0.136 4.476 4.340 0.000 0.000 0.273 201 L C 1.722 178.591 176.870 -0.000 0.000 1.138 201 L CA 0.300 55.143 54.840 0.005 0.000 0.832 201 L CB 0.850 42.881 42.059 -0.046 0.000 1.124 201 L HN 1.050 nan 8.230 nan 0.000 0.454 202 K N 2.833 123.236 120.400 0.004 0.000 2.074 202 K HA -0.173 4.147 4.320 0.000 0.000 0.209 202 K C 0.952 177.548 176.600 -0.006 0.000 1.048 202 K CA 1.521 57.811 56.287 0.004 0.000 0.926 202 K CB 0.312 32.816 32.500 0.007 0.000 0.713 202 K HN 0.579 nan 8.250 nan 0.000 0.444 203 N N 0.916 119.605 118.700 -0.020 0.000 2.449 203 N HA -0.058 4.682 4.740 0.000 0.000 0.191 203 N C -0.028 175.462 175.510 -0.033 0.000 1.161 203 N CA 0.153 53.188 53.050 -0.026 0.000 0.863 203 N CB 0.366 38.832 38.487 -0.034 0.000 0.980 203 N HN 0.056 nan 8.380 nan 0.000 0.458 204 S N 2.025 117.706 115.700 -0.031 0.000 2.525 204 S HA 0.004 4.474 4.470 0.000 0.000 0.285 204 S C 1.036 175.624 174.600 -0.020 0.000 1.283 204 S CA -0.487 57.692 58.200 -0.034 0.000 1.072 204 S CB 0.212 63.397 63.200 -0.025 0.000 0.867 204 S HN 0.407 nan 8.310 nan 0.000 0.492 205 N N 4.044 122.730 118.700 -0.024 0.000 2.238 205 N HA 0.036 4.776 4.740 0.000 0.000 0.222 205 N C -0.393 175.111 175.510 -0.011 0.000 1.133 205 N CA -0.324 52.717 53.050 -0.015 0.000 0.854 205 N CB -0.214 38.263 38.487 -0.016 0.000 1.041 205 N HN 0.448 nan 8.380 nan 0.000 0.510 206 N N 2.123 120.815 118.700 -0.013 0.000 2.419 206 N HA 0.184 4.924 4.740 0.000 0.000 0.264 206 N C -1.575 173.942 175.510 0.012 0.000 1.031 206 N CA -1.374 51.671 53.050 -0.007 0.000 0.951 206 N CB 1.709 40.182 38.487 -0.022 0.000 1.101 206 N HN 0.009 nan 8.380 nan 0.000 0.488 207 P HA -0.069 nan 4.420 nan 0.000 0.222 207 P C 0.460 177.791 177.300 0.052 0.000 1.147 207 P CA 0.783 63.901 63.100 0.030 0.000 0.790 207 P CB 0.308 32.023 31.700 0.025 0.000 0.780 208 A N -1.052 121.804 122.820 0.061 0.000 2.308 208 A HA 0.119 4.439 4.320 0.000 0.000 0.217 208 A C 2.003 179.662 177.584 0.124 0.000 1.216 208 A CA 0.573 52.677 52.037 0.111 0.000 0.864 208 A CB -1.105 17.976 19.000 0.135 0.000 0.902 208 A HN 0.090 nan 8.150 nan 0.000 0.499 209 T N 0.688 115.290 114.554 0.080 0.000 2.622 209 T HA -0.158 4.192 4.350 0.000 0.000 0.266 209 T C 2.314 177.093 174.700 0.131 0.000 1.047 209 T CA 1.914 64.066 62.100 0.087 0.000 1.159 209 T CB -0.405 68.491 68.868 0.046 0.000 0.863 209 T HN 0.600 nan 8.240 nan 0.000 0.422 210 A N 1.464 124.349 122.820 0.109 0.000 1.908 210 A HA 0.073 4.393 4.320 0.000 0.000 0.218 210 A C 2.657 180.326 177.584 0.143 0.000 1.181 210 A CA 2.073 54.178 52.037 0.114 0.000 0.627 210 A CB -1.204 17.851 19.000 0.092 0.000 0.818 210 A HN 0.531 nan 8.150 nan 0.000 0.445 211 A N -1.178 121.743 122.820 0.168 0.000 1.883 211 A HA -0.084 4.236 4.320 0.000 0.000 0.217 211 A C 2.079 179.819 177.584 0.260 0.000 1.186 211 A CA 1.733 53.907 52.037 0.227 0.000 0.624 211 A CB -0.747 18.407 19.000 0.256 0.000 0.822 211 A HN 0.747 nan 8.150 nan 0.000 0.444 212 F N 0.703 120.641 119.950 -0.020 0.000 2.146 212 F HA -0.130 4.397 4.527 0.000 0.000 0.298 212 F C 2.214 177.995 175.800 -0.032 0.000 1.096 212 F CA 1.858 59.632 58.000 -0.376 0.000 1.275 212 F CB -0.348 38.297 39.000 -0.592 0.000 1.008 212 F HN 0.023 nan 8.300 nan 0.000 0.480 213 V N -0.576 119.348 119.914 0.015 0.000 2.287 213 V HA -0.310 3.810 4.120 0.000 0.000 0.248 213 V C 2.672 178.781 176.094 0.025 0.000 1.053 213 V CA 2.062 64.346 62.300 -0.027 0.000 1.027 213 V CB -1.191 30.671 31.823 0.066 0.000 0.646 213 V HN 0.504 nan 8.190 nan 0.000 0.447 214 S N -1.364 114.396 115.700 0.101 0.000 2.359 214 S HA -0.299 4.171 4.470 0.000 0.000 0.224 214 S C 1.667 176.319 174.600 0.088 0.000 1.035 214 S CA 2.164 60.426 58.200 0.102 0.000 1.018 214 S CB -0.525 62.747 63.200 0.120 0.000 0.876 214 S HN 0.749 nan 8.310 nan 0.000 0.448 215 W N 1.828 123.087 121.300 -0.069 0.000 2.374 215 W HA -0.012 4.648 4.660 0.000 0.000 0.288 215 W C 1.603 178.051 176.519 -0.117 0.000 1.218 215 W CA 1.033 58.358 57.345 -0.033 0.000 1.245 215 W CB -0.340 29.197 29.460 0.128 0.000 1.126 215 W HN 0.285 nan 8.180 nan 0.000 0.545 216 L N 0.523 121.656 121.223 -0.149 0.000 2.261 216 L HA -0.116 4.224 4.340 0.000 0.000 0.216 216 L C 2.405 179.117 176.870 -0.264 0.000 1.114 216 L CA 1.325 55.998 54.840 -0.278 0.000 0.777 216 L CB -1.155 40.759 42.059 -0.242 0.000 0.910 216 L HN 0.258 nan 8.230 nan 0.000 0.440 217 G N -1.106 107.576 108.800 -0.196 0.000 3.042 217 G HA2 -0.008 3.952 3.960 0.000 0.000 0.212 217 G HA3 -0.008 3.952 3.960 0.000 0.000 0.212 217 G C 0.693 175.472 174.900 -0.200 0.000 1.166 217 G CA 0.362 45.362 45.100 -0.167 0.000 0.767 217 G HN 0.393 nan 8.290 nan 0.000 0.546 218 S N -0.624 114.886 115.700 -0.316 0.000 2.632 218 S HA 0.291 4.761 4.470 0.000 0.000 0.267 218 S C 1.342 175.771 174.600 -0.285 0.000 1.276 218 S CA -0.240 57.787 58.200 -0.288 0.000 0.998 218 S CB 2.116 65.117 63.200 -0.332 0.000 0.953 218 S HN 0.175 nan 8.310 nan 0.000 0.547 219 K N 1.356 121.649 120.400 -0.179 0.000 2.034 219 K HA -0.102 4.218 4.320 0.000 0.000 0.214 219 K C -0.745 175.760 176.600 -0.159 0.000 1.051 219 K CA 1.926 58.134 56.287 -0.132 0.000 0.931 219 K CB -1.247 31.208 32.500 -0.075 0.000 0.715 219 K HN 0.618 nan 8.250 nan 0.000 0.446 220 P HA -0.074 nan 4.420 nan 0.000 0.221 220 P C 0.887 178.036 177.300 -0.252 0.000 1.150 220 P CA 1.537 64.555 63.100 -0.138 0.000 0.800 220 P CB 0.064 31.752 31.700 -0.020 0.000 0.787 221 A N 1.188 123.670 122.820 -0.564 0.000 1.872 221 A HA -0.121 4.199 4.320 0.000 0.000 0.214 221 A C 2.265 179.708 177.584 -0.236 0.000 1.187 221 A CA 1.349 52.985 52.037 -0.669 0.000 0.614 221 A CB -1.001 17.201 19.000 -1.329 0.000 0.826 221 A HN 0.073 nan 8.150 nan 0.000 0.442 222 K N -0.067 120.241 120.400 -0.152 0.000 2.113 222 K HA -0.158 4.162 4.320 0.000 0.000 0.208 222 K C 2.202 178.813 176.600 0.018 0.000 1.047 222 K CA 1.201 57.500 56.287 0.020 0.000 0.928 222 K CB -0.361 32.111 32.500 -0.048 0.000 0.716 222 K HN 0.457 nan 8.250 nan 0.000 0.446 223 A N 1.448 124.230 122.820 -0.064 0.000 1.972 223 A HA -0.135 4.185 4.320 0.000 0.000 0.219 223 A C 2.092 179.634 177.584 -0.071 0.000 1.169 223 A CA 1.148 53.157 52.037 -0.048 0.000 0.635 223 A CB -0.485 18.483 19.000 -0.052 0.000 0.810 223 A HN 0.170 nan 8.150 nan 0.000 0.446 224 I N -1.632 118.829 120.570 -0.181 0.000 2.142 224 I HA -0.265 3.905 4.170 0.000 0.000 0.240 224 I C 2.257 178.206 176.117 -0.280 0.000 1.078 224 I CA 1.576 62.700 61.300 -0.293 0.000 1.343 224 I CB -0.419 37.267 38.000 -0.524 0.000 1.046 224 I HN 0.364 nan 8.210 nan 0.000 0.405 225 F N 0.664 120.584 119.950 -0.050 0.000 2.186 225 F HA -0.157 4.370 4.527 0.000 0.000 0.299 225 F C 2.616 178.497 175.800 0.136 0.000 1.090 225 F CA 1.031 59.018 58.000 -0.021 0.000 1.307 225 F CB -0.736 38.123 39.000 -0.234 0.000 1.019 225 F HN -0.003 nan 8.300 nan 0.000 0.489 226 A N 0.550 123.496 122.820 0.211 0.000 1.902 226 A HA -0.192 4.128 4.320 0.000 0.000 0.217 226 A C 2.249 179.895 177.584 0.102 0.000 1.181 226 A CA 1.498 53.620 52.037 0.141 0.000 0.623 226 A CB -0.703 18.341 19.000 0.074 0.000 0.818 226 A HN 0.293 nan 8.150 nan 0.000 0.443 227 R N -0.795 119.743 120.500 0.063 0.000 2.159 227 R HA -0.069 4.271 4.340 0.000 0.000 0.237 227 R C 1.776 178.113 176.300 0.062 0.000 1.131 227 R CA 1.392 57.517 56.100 0.041 0.000 0.982 227 R CB -0.200 30.107 30.300 0.011 0.000 0.868 227 R HN 0.456 nan 8.270 nan 0.000 0.453 228 R N -0.710 119.867 120.500 0.128 0.000 2.334 228 R HA 0.090 4.430 4.340 0.000 0.000 0.220 228 R C 0.775 177.109 176.300 0.056 0.000 0.917 228 R CA 0.511 56.700 56.100 0.148 0.000 1.073 228 R CB 0.849 31.309 30.300 0.268 0.000 1.056 228 R HN 0.390 nan 8.270 nan 0.000 0.506 229 G N 0.376 109.202 108.800 0.044 0.000 2.176 229 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 229 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 229 G C -0.013 174.778 174.900 -0.182 0.000 0.986 229 G CA -0.569 44.478 45.100 -0.089 0.000 0.643 229 G HN 0.181 nan 8.290 nan 0.000 0.522 230 F N 2.522 122.476 119.950 0.006 0.000 2.399 230 F HA 0.549 5.076 4.527 0.000 0.000 0.342 230 F C 1.398 177.184 175.800 -0.025 0.000 1.106 230 F CA 0.101 58.075 58.000 -0.042 0.000 1.196 230 F CB 1.275 40.218 39.000 -0.094 0.000 1.163 230 F HN 0.236 nan 8.300 nan 0.000 0.547 231 S N 3.257 119.031 115.700 0.122 0.000 2.601 231 S HA 0.676 5.146 4.470 0.000 0.000 0.271 231 S C -0.694 173.941 174.600 0.060 0.000 1.305 231 S CA -0.939 57.306 58.200 0.075 0.000 1.022 231 S CB 0.755 63.983 63.200 0.047 0.000 0.940 231 S HN 0.525 nan 8.310 nan 0.000 0.525 232 L N 1.832 123.072 121.223 0.029 0.000 2.322 232 L HA 0.572 4.912 4.340 0.000 0.000 0.279 232 L C 0.494 177.355 176.870 -0.015 0.000 1.036 232 L CA -1.029 53.805 54.840 -0.009 0.000 0.807 232 L CB 1.096 43.151 42.059 -0.008 0.000 1.226 232 L HN 0.579 nan 8.230 nan 0.000 0.433 233 K N 0.000 120.381 120.400 -0.032 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 233 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543