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 3fb1_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.556 174.600 -0.074 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 4 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 5 V N 2.431 122.288 119.914 -0.095 0.000 2.567 5 V HA 0.711 4.835 4.120 0.007 0.000 0.289 5 V C 0.516 176.550 176.094 -0.099 0.000 1.049 5 V CA -0.292 61.959 62.300 -0.082 0.000 0.969 5 V CB 0.957 32.736 31.823 -0.073 0.000 0.995 5 V HN 0.859 nan 8.190 nan 0.000 0.471 6 T N 4.357 118.868 114.554 -0.072 0.000 2.908 6 T HA 0.273 4.627 4.350 0.007 0.000 0.301 6 T C 1.007 175.656 174.700 -0.085 0.000 1.019 6 T CA 0.648 62.705 62.100 -0.072 0.000 1.152 6 T CB 0.874 69.717 68.868 -0.041 0.000 0.966 6 T HN 1.365 nan 8.240 nan 0.000 0.540 7 A N 4.176 126.922 122.820 -0.124 0.000 2.711 7 A HA 0.166 4.490 4.320 0.007 0.000 0.242 7 A C 0.864 178.404 177.584 -0.073 0.000 1.607 7 A CA -0.776 51.163 52.037 -0.163 0.000 1.370 7 A CB -1.053 17.791 19.000 -0.261 0.000 0.934 7 A HN 0.858 nan 8.150 nan 0.000 0.628 8 N N -0.903 117.817 118.700 0.034 0.000 2.458 8 N HA 0.287 5.031 4.740 0.007 0.000 0.271 8 N C 0.648 176.327 175.510 0.283 0.000 1.210 8 N CA -0.865 52.286 53.050 0.169 0.000 0.978 8 N CB 0.285 38.822 38.487 0.083 0.000 1.206 8 N HN 0.008 nan 8.380 nan 0.000 0.536 9 I N -0.107 120.642 120.570 0.298 0.000 2.264 9 I HA -0.249 3.925 4.170 0.007 0.000 0.248 9 I C 1.499 177.663 176.117 0.079 0.000 1.111 9 I CA 1.704 63.088 61.300 0.139 0.000 1.382 9 I CB -0.491 37.421 38.000 -0.147 0.000 1.060 9 I HN 0.638 nan 8.210 nan 0.000 0.418 10 E N 0.594 120.825 120.200 0.053 0.000 2.031 10 E HA -0.197 4.157 4.350 0.007 0.000 0.193 10 E C 2.018 178.636 176.600 0.030 0.000 0.994 10 E CA 1.700 58.120 56.400 0.033 0.000 0.800 10 E CB -0.393 29.323 29.700 0.027 0.000 0.752 10 E HN 0.496 nan 8.360 nan 0.000 0.447 11 N N 0.066 118.785 118.700 0.031 0.000 2.084 11 N HA -0.119 4.625 4.740 0.007 0.000 0.190 11 N C 1.872 177.385 175.510 0.006 0.000 1.030 11 N CA 1.035 54.090 53.050 0.008 0.000 0.849 11 N CB -0.569 37.909 38.487 -0.016 0.000 1.012 11 N HN 0.009 nan 8.380 nan 0.000 0.423 12 V N 1.613 121.551 119.914 0.040 0.000 2.332 12 V HA -0.217 3.906 4.120 0.007 0.000 0.248 12 V C 2.224 178.317 176.094 -0.001 0.000 1.055 12 V CA 1.511 63.842 62.300 0.051 0.000 1.038 12 V CB -0.406 31.531 31.823 0.190 0.000 0.651 12 V HN 0.318 nan 8.190 nan 0.000 0.450 13 K N -0.049 120.319 120.400 -0.052 0.000 2.026 13 K HA -0.192 4.131 4.320 0.007 0.000 0.208 13 K C 2.293 178.647 176.600 -0.410 0.000 1.048 13 K CA 1.511 57.609 56.287 -0.314 0.000 0.929 13 K CB -0.237 32.136 32.500 -0.212 0.000 0.713 13 K HN 0.421 nan 8.250 nan 0.000 0.439 14 K N 0.536 120.877 120.400 -0.099 0.000 2.020 14 K HA -0.162 4.162 4.320 0.007 0.000 0.212 14 K C 2.120 178.754 176.600 0.056 0.000 1.050 14 K CA 1.644 57.953 56.287 0.036 0.000 0.929 14 K CB -0.295 32.239 32.500 0.056 0.000 0.714 14 K HN -0.045 nan 8.250 nan 0.000 0.443 15 V N 1.344 121.280 119.914 0.037 0.000 2.295 15 V HA -0.275 3.849 4.120 0.007 0.000 0.246 15 V C 2.390 178.552 176.094 0.113 0.000 1.049 15 V CA 2.083 64.445 62.300 0.102 0.000 1.024 15 V CB -0.783 31.117 31.823 0.129 0.000 0.648 15 V HN 0.397 nan 8.190 nan 0.000 0.447 16 A N -0.900 121.932 122.820 0.020 0.000 1.940 16 A HA -0.272 4.052 4.320 0.007 0.000 0.219 16 A C 1.978 179.601 177.584 0.065 0.000 1.176 16 A CA 2.189 54.241 52.037 0.025 0.000 0.631 16 A CB -0.847 18.127 19.000 -0.043 0.000 0.814 16 A HN 0.764 nan 8.150 nan 0.000 0.446 17 H N -2.730 116.390 119.070 0.084 0.000 2.363 17 H HA -0.106 4.454 4.556 0.007 0.000 0.301 17 H C 2.188 177.542 175.328 0.044 0.000 1.074 17 H CA 1.023 57.101 56.048 0.050 0.000 1.354 17 H CB -0.119 29.672 29.762 0.049 0.000 1.397 17 H HN 0.634 nan 8.280 nan 0.000 0.516 18 H N 0.904 120.049 119.070 0.124 0.000 2.421 18 H HA -0.084 4.476 4.556 0.006 0.000 0.298 18 H C 2.045 177.381 175.328 0.013 0.000 1.087 18 H CA 1.208 57.293 56.048 0.061 0.000 1.330 18 H CB 0.095 29.891 29.762 0.056 0.000 1.388 18 H HN 0.360 nan 8.280 nan 0.000 0.526 19 I N 0.430 121.061 120.570 0.102 0.000 2.406 19 I HA -0.210 3.964 4.170 0.007 0.000 0.249 19 I C 2.352 178.374 176.117 -0.158 0.000 1.122 19 I CA 0.752 62.039 61.300 -0.021 0.000 1.431 19 I CB -0.116 37.901 38.000 0.028 0.000 1.087 19 I HN 0.218 nan 8.210 nan 0.000 0.424 20 Q N 0.524 120.278 119.800 -0.077 0.000 2.437 20 Q HA -0.154 4.190 4.340 0.007 0.000 0.210 20 Q C 1.633 177.563 176.000 -0.117 0.000 0.972 20 Q CA 0.912 56.660 55.803 -0.092 0.000 0.903 20 Q CB 0.078 28.824 28.738 0.014 0.000 0.967 20 Q HN 0.399 nan 8.270 nan 0.000 0.486 21 K N -0.273 120.040 120.400 -0.145 0.000 2.444 21 K HA 0.084 4.408 4.320 0.007 0.000 0.193 21 K C 1.033 177.515 176.600 -0.197 0.000 1.024 21 K CA 0.301 56.482 56.287 -0.176 0.000 1.077 21 K CB 0.539 32.897 32.500 -0.236 0.000 0.833 21 K HN 0.162 nan 8.250 nan 0.000 0.517 22 L N -0.810 120.287 121.223 -0.210 0.000 2.817 22 L HA 0.148 4.492 4.340 0.007 0.000 0.248 22 L C 0.421 177.172 176.870 -0.199 0.000 1.133 22 L CA -0.059 54.670 54.840 -0.184 0.000 0.935 22 L CB 1.412 43.375 42.059 -0.161 0.000 1.266 22 L HN -0.090 nan 8.230 nan 0.000 0.535 23 T N -1.908 112.493 114.554 -0.255 0.000 2.942 23 T HA 0.223 4.577 4.350 0.007 0.000 0.327 23 T C 0.476 175.047 174.700 -0.215 0.000 1.360 23 T CA 0.065 62.000 62.100 -0.274 0.000 1.055 23 T CB 1.594 70.158 68.868 -0.506 0.000 1.261 23 T HN 0.032 nan 8.240 nan 0.000 0.485 24 S N 2.672 118.293 115.700 -0.133 0.000 2.503 24 S HA 0.318 4.792 4.470 0.007 0.000 0.215 24 S C 0.832 175.404 174.600 -0.047 0.000 1.003 24 S CA -0.242 57.912 58.200 -0.078 0.000 0.910 24 S CB -0.490 62.682 63.200 -0.046 0.000 0.790 24 S HN 0.712 nan 8.310 nan 0.000 0.514 25 I N 3.270 123.816 120.570 -0.041 0.000 2.664 25 I HA 0.055 4.229 4.170 0.007 0.000 0.284 25 I C -0.579 175.596 176.117 0.096 0.000 1.154 25 I CA -0.127 61.207 61.300 0.056 0.000 1.402 25 I CB 0.544 38.639 38.000 0.158 0.000 1.395 25 I HN 0.016 nan 8.210 nan 0.000 0.545 26 V N 9.453 129.424 119.914 0.094 0.000 2.320 26 V HA 0.227 4.351 4.120 0.007 0.000 0.265 26 V C -2.013 174.161 176.094 0.133 0.000 1.048 26 V CA -1.662 60.705 62.300 0.110 0.000 0.865 26 V CB 0.436 32.298 31.823 0.065 0.000 1.043 26 V HN 0.579 nan 8.190 nan 0.000 0.474 27 P HA 0.245 nan 4.420 nan 0.000 0.280 27 P C 0.409 177.754 177.300 0.075 0.000 1.244 27 P CA -0.350 62.826 63.100 0.127 0.000 0.784 27 P CB 0.792 32.560 31.700 0.113 0.000 0.913 28 E N 2.083 122.309 120.200 0.044 0.000 2.447 28 E HA 0.184 4.538 4.350 0.007 0.000 0.204 28 E C 0.082 176.687 176.600 0.008 0.000 0.977 28 E CA 0.110 56.525 56.400 0.025 0.000 0.950 28 E CB 0.195 29.904 29.700 0.016 0.000 0.975 28 E HN 0.348 nan 8.360 nan 0.000 0.496 29 I N 1.534 122.106 120.570 0.003 0.000 2.466 29 I HA 0.393 4.567 4.170 0.007 0.000 0.289 29 I C -0.116 175.992 176.117 -0.015 0.000 1.026 29 I CA -1.032 60.261 61.300 -0.011 0.000 1.078 29 I CB 2.220 40.207 38.000 -0.022 0.000 1.249 29 I HN 0.004 nan 8.210 nan 0.000 0.429 30 G N 6.954 115.748 108.800 -0.011 0.000 2.356 30 G HA2 0.775 4.739 3.960 0.007 0.000 0.322 30 G HA3 0.775 4.739 3.960 0.007 0.000 0.322 30 G C -0.739 174.172 174.900 0.018 0.000 1.125 30 G CA -0.384 44.707 45.100 -0.016 0.000 0.885 30 G HN 0.471 nan 8.290 nan 0.000 0.467 31 I N 1.925 122.511 120.570 0.025 0.000 2.498 31 I HA 0.398 4.572 4.170 0.007 0.000 0.290 31 I C -0.588 175.570 176.117 0.069 0.000 1.032 31 I CA -0.699 60.657 61.300 0.093 0.000 1.073 31 I CB 2.395 40.471 38.000 0.127 0.000 1.251 31 I HN 0.186 nan 8.210 nan 0.000 0.426 32 I N 5.052 125.677 120.570 0.092 0.000 2.410 32 I HA 0.329 4.503 4.170 0.007 0.000 0.286 32 I C -0.521 175.621 176.117 0.043 0.000 1.009 32 I CA -0.504 60.828 61.300 0.053 0.000 1.111 32 I CB 1.690 39.707 38.000 0.028 0.000 1.262 32 I HN 0.546 nan 8.210 nan 0.000 0.443 33 C N 4.960 124.268 119.300 0.013 0.000 2.452 33 C HA 0.636 5.100 4.460 0.007 0.000 0.379 33 C C 1.191 176.193 174.990 0.020 0.000 1.275 33 C CA -0.468 58.539 59.018 -0.017 0.000 2.056 33 C CB 0.266 27.988 27.740 -0.031 0.000 2.506 33 C HN 0.922 nan 8.230 nan 0.000 0.560 34 G N 1.511 110.329 108.800 0.030 0.000 2.537 34 G HA2 0.437 4.401 3.960 0.007 0.000 0.297 34 G HA3 0.437 4.401 3.960 0.007 0.000 0.297 34 G C -0.286 174.678 174.900 0.108 0.000 1.310 34 G CA -0.336 44.822 45.100 0.096 0.000 1.027 34 G HN 0.763 nan 8.290 nan 0.000 0.505 35 S N -0.393 115.402 115.700 0.159 0.000 2.670 35 S HA 0.361 4.835 4.470 0.007 0.000 0.308 35 S C 1.353 175.999 174.600 0.076 0.000 1.232 35 S CA 1.081 59.366 58.200 0.141 0.000 1.126 35 S CB 0.072 63.388 63.200 0.193 0.000 0.897 35 S HN 1.951 nan 8.310 nan 0.000 0.508 36 G N 2.979 111.807 108.800 0.046 0.000 2.147 36 G HA2 -0.224 3.740 3.960 0.007 0.000 0.244 36 G HA3 -0.224 3.740 3.960 0.007 0.000 0.244 36 G C 0.242 175.148 174.900 0.010 0.000 1.005 36 G CA 0.181 45.289 45.100 0.013 0.000 0.713 36 G HN 0.678 nan 8.290 nan 0.000 0.515 37 L N -0.262 120.968 121.223 0.010 0.000 3.122 37 L HA 0.393 4.737 4.340 0.007 0.000 0.274 37 L C 2.071 178.913 176.870 -0.047 0.000 1.222 37 L CA 0.371 55.201 54.840 -0.017 0.000 1.028 37 L CB 0.645 42.691 42.059 -0.020 0.000 1.386 37 L HN 0.197 nan 8.230 nan 0.000 0.578 38 G N -0.151 108.633 108.800 -0.027 0.000 3.124 38 G HA2 -0.104 3.860 3.960 0.007 0.000 0.212 38 G HA3 -0.104 3.860 3.960 0.007 0.000 0.212 38 G C 1.296 176.175 174.900 -0.034 0.000 1.181 38 G CA -0.107 44.974 45.100 -0.032 0.000 0.803 38 G HN 0.213 nan 8.290 nan 0.000 0.529 39 K N -0.241 120.138 120.400 -0.035 0.000 2.362 39 K HA 0.016 4.340 4.320 0.007 0.000 0.200 39 K C 2.139 178.723 176.600 -0.028 0.000 1.046 39 K CA 0.330 56.602 56.287 -0.026 0.000 0.952 39 K CB -0.039 32.449 32.500 -0.020 0.000 0.753 39 K HN 0.305 nan 8.250 nan 0.000 0.466 40 L N 0.782 121.976 121.223 -0.048 0.000 2.056 40 L HA -0.024 4.320 4.340 0.007 0.000 0.207 40 L C 2.067 178.928 176.870 -0.014 0.000 1.078 40 L CA 1.947 56.765 54.840 -0.036 0.000 0.749 40 L CB -0.893 41.122 42.059 -0.073 0.000 0.901 40 L HN 0.150 nan 8.230 nan 0.000 0.433 41 A N -0.702 122.106 122.820 -0.021 0.000 2.093 41 A HA -0.282 4.042 4.320 0.007 0.000 0.222 41 A C 1.821 179.400 177.584 -0.007 0.000 1.162 41 A CA 2.162 54.190 52.037 -0.015 0.000 0.655 41 A CB -0.908 18.078 19.000 -0.024 0.000 0.805 41 A HN 0.595 nan 8.150 nan 0.000 0.461 42 D N -0.824 119.572 120.400 -0.006 0.000 2.194 42 D HA 0.058 4.702 4.640 0.007 0.000 0.204 42 D C 1.971 178.275 176.300 0.007 0.000 0.964 42 D CA 1.220 55.220 54.000 -0.001 0.000 0.846 42 D CB -0.434 40.364 40.800 -0.002 0.000 0.962 42 D HN 0.414 nan 8.370 nan 0.000 0.490 43 G N 0.172 108.978 108.800 0.010 0.000 2.848 43 G HA2 -0.006 3.958 3.960 0.007 0.000 0.208 43 G HA3 -0.006 3.958 3.960 0.007 0.000 0.208 43 G C 0.453 175.366 174.900 0.022 0.000 1.152 43 G CA -0.103 45.008 45.100 0.018 0.000 0.789 43 G HN 0.112 nan 8.290 nan 0.000 0.531 44 V N 1.551 121.477 119.914 0.020 0.000 2.450 44 V HA 0.107 4.231 4.120 0.007 0.000 0.281 44 V C 0.463 176.573 176.094 0.027 0.000 1.019 44 V CA 0.025 62.340 62.300 0.025 0.000 1.062 44 V CB 0.529 32.365 31.823 0.022 0.000 0.979 44 V HN 0.235 nan 8.190 nan 0.000 0.477 45 K N 3.074 123.492 120.400 0.029 0.000 2.098 45 K HA 0.284 4.608 4.320 0.007 0.000 0.257 45 K C 0.197 176.817 176.600 0.033 0.000 0.999 45 K CA -0.654 55.649 56.287 0.028 0.000 0.924 45 K CB 0.434 32.949 32.500 0.025 0.000 1.028 45 K HN 0.677 nan 8.250 nan 0.000 0.466 46 D N 1.351 121.769 120.400 0.030 0.000 2.708 46 D HA -0.177 4.467 4.640 0.007 0.000 0.236 46 D C -0.504 175.822 176.300 0.044 0.000 1.146 46 D CA 1.157 55.176 54.000 0.032 0.000 0.662 46 D CB -0.977 39.841 40.800 0.031 0.000 1.059 46 D HN 0.550 nan 8.370 nan 0.000 0.428 47 K N -0.162 120.264 120.400 0.044 0.000 2.118 47 K HA 0.551 4.875 4.320 0.007 0.000 0.267 47 K C -0.048 176.591 176.600 0.064 0.000 0.991 47 K CA -0.884 55.440 56.287 0.063 0.000 0.916 47 K CB 1.793 34.324 32.500 0.051 0.000 1.041 47 K HN 0.083 nan 8.250 nan 0.000 0.455 48 I N 1.414 122.044 120.570 0.100 0.000 2.406 48 I HA 0.230 4.404 4.170 0.007 0.000 0.290 48 I C -1.279 174.913 176.117 0.125 0.000 0.999 48 I CA -0.095 61.258 61.300 0.087 0.000 1.124 48 I CB 1.993 40.029 38.000 0.058 0.000 1.289 48 I HN 0.722 nan 8.210 nan 0.000 0.441 49 T N 8.535 123.134 114.554 0.075 0.000 2.743 49 T HA 0.555 4.909 4.350 0.007 0.000 0.292 49 T C 0.026 174.760 174.700 0.057 0.000 0.972 49 T CA -0.084 62.054 62.100 0.064 0.000 0.967 49 T CB 0.263 69.143 68.868 0.020 0.000 0.926 49 T HN 0.393 nan 8.240 nan 0.000 0.459 50 I N 5.830 126.451 120.570 0.085 0.000 2.405 50 I HA 0.282 4.456 4.170 0.007 0.000 0.280 50 I C -2.366 173.769 176.117 0.029 0.000 1.027 50 I CA -2.696 58.645 61.300 0.069 0.000 1.161 50 I CB 1.578 39.645 38.000 0.112 0.000 1.300 50 I HN 0.258 nan 8.210 nan 0.000 0.463 51 P HA -0.062 nan 4.420 nan 0.000 0.265 51 P C 0.234 177.574 177.300 0.066 0.000 1.193 51 P CA 0.093 63.172 63.100 -0.036 0.000 0.765 51 P CB 0.278 31.975 31.700 -0.005 0.000 0.823 52 Y N 1.574 121.877 120.300 0.004 0.000 2.193 52 Y HA -0.230 4.324 4.550 0.006 0.000 0.285 52 Y C 2.497 178.447 175.900 0.083 0.000 1.166 52 Y CA 1.951 60.072 58.100 0.034 0.000 1.181 52 Y CB -2.317 36.317 38.460 0.289 0.000 0.976 52 Y HN 0.375 nan 8.280 nan 0.000 0.520 53 T N -1.963 112.729 114.554 0.229 0.000 2.803 53 T HA -0.200 4.154 4.350 0.007 0.000 0.269 53 T C 1.549 176.313 174.700 0.106 0.000 1.052 53 T CA 1.411 63.603 62.100 0.153 0.000 1.136 53 T CB -0.283 68.648 68.868 0.105 0.000 0.864 53 T HN 0.299 nan 8.240 nan 0.000 0.467 54 K N 0.685 121.143 120.400 0.097 0.000 2.525 54 K HA 0.270 4.594 4.320 0.007 0.000 0.192 54 K C 0.014 176.670 176.600 0.094 0.000 1.029 54 K CA 0.248 56.590 56.287 0.092 0.000 1.029 54 K CB -0.068 32.486 32.500 0.090 0.000 0.814 54 K HN 0.514 nan 8.250 nan 0.000 0.503 55 I N 2.165 122.767 120.570 0.052 0.000 2.382 55 I HA 0.217 4.391 4.170 0.007 0.000 0.285 55 I C -2.549 173.534 176.117 -0.055 0.000 1.007 55 I CA -2.824 58.461 61.300 -0.024 0.000 1.142 55 I CB 1.452 39.442 38.000 -0.016 0.000 1.289 55 I HN -0.307 nan 8.210 nan 0.000 0.453 56 P HA 0.047 nan 4.420 nan 0.000 0.262 56 P C 0.066 177.340 177.300 -0.044 0.000 1.182 56 P CA 0.447 63.448 63.100 -0.164 0.000 0.761 56 P CB 0.255 31.787 31.700 -0.280 0.000 0.795 57 N N -0.356 118.339 118.700 -0.009 0.000 2.900 57 N HA -0.239 4.505 4.740 0.007 0.000 0.240 57 N C -0.141 175.354 175.510 -0.024 0.000 0.953 57 N CA 0.845 53.883 53.050 -0.019 0.000 0.950 57 N CB -1.845 36.622 38.487 -0.034 0.000 1.102 57 N HN 0.409 nan 8.380 nan 0.000 0.593 58 F N 2.618 122.502 119.950 -0.111 0.000 2.443 58 F HA 0.305 4.836 4.527 0.006 0.000 0.353 58 F C -1.589 174.101 175.800 -0.184 0.000 1.101 58 F CA -1.596 56.307 58.000 -0.162 0.000 1.226 58 F CB 0.651 39.584 39.000 -0.112 0.000 1.140 58 F HN -0.145 nan 8.300 nan 0.000 0.557 59 P HA -0.022 nan 4.420 nan 0.000 0.265 59 P C -1.378 175.951 177.300 0.048 0.000 1.187 59 P CA 0.110 62.855 63.100 -0.592 0.000 0.766 59 P CB 0.417 31.121 31.700 -1.659 0.000 0.820 60 Q N 1.165 121.121 119.800 0.260 0.000 2.293 60 Q HA 0.604 4.948 4.340 0.007 0.000 0.261 60 Q C -0.089 176.249 176.000 0.564 0.000 0.960 60 Q CA 0.007 56.083 55.803 0.455 0.000 0.882 60 Q CB 2.154 31.068 28.738 0.294 0.000 1.275 60 Q HN 0.359 nan 8.270 nan 0.000 0.445 61 T N 0.090 114.920 114.554 0.459 0.000 2.802 61 T HA 0.580 4.934 4.350 0.007 0.000 0.311 61 T C -1.065 173.711 174.700 0.127 0.000 1.405 61 T CA -0.315 61.923 62.100 0.230 0.000 1.016 61 T CB 1.354 70.088 68.868 -0.225 0.000 1.352 61 T HN 0.675 nan 8.240 nan 0.000 0.498 67 S N 0.483 116.171 115.700 -0.020 0.000 2.550 67 S HA 0.419 4.893 4.470 0.007 0.000 0.285 67 S C 1.319 175.821 174.600 -0.163 0.000 1.326 67 S CA 0.531 58.709 58.200 -0.036 0.000 1.037 67 S CB -0.152 63.043 63.200 -0.008 0.000 0.838 67 S HN 1.827 nan 8.310 nan 0.000 0.519 68 G N 2.783 111.403 108.800 -0.299 0.000 2.572 68 G HA2 0.379 4.343 3.960 0.007 0.000 0.261 68 G HA3 0.379 4.343 3.960 0.007 0.000 0.261 68 G C -0.675 173.516 174.900 -1.181 0.000 1.197 68 G CA -0.635 44.005 45.100 -0.767 0.000 0.870 68 G HN 0.801 nan 8.290 nan 0.000 0.548 69 N N 0.037 118.144 118.700 -0.988 0.000 2.249 69 N HA 0.274 5.018 4.740 0.007 0.000 0.296 69 N C -0.996 174.401 175.510 -0.188 0.000 1.051 69 N CA -0.567 52.166 53.050 -0.528 0.000 0.815 69 N CB 2.618 40.971 38.487 -0.223 0.000 1.487 69 N HN 0.237 nan 8.380 nan 0.000 0.475 70 L N 2.610 123.877 121.223 0.073 0.000 2.265 70 L HA 0.463 4.807 4.340 0.007 0.000 0.288 70 L C -0.179 176.719 176.870 0.047 0.000 1.058 70 L CA -0.390 54.512 54.840 0.104 0.000 0.809 70 L CB 0.529 42.670 42.059 0.136 0.000 1.179 70 L HN 0.376 nan 8.230 nan 0.000 0.429 71 I N 4.159 124.680 120.570 -0.080 0.000 2.354 71 I HA 0.281 4.455 4.170 0.007 0.000 0.286 71 I C -0.555 175.487 176.117 -0.125 0.000 1.007 71 I CA -0.273 61.014 61.300 -0.022 0.000 1.167 71 I CB 1.005 38.991 38.000 -0.023 0.000 1.320 71 I HN 0.308 nan 8.210 nan 0.000 0.458 72 F N 4.159 124.117 119.950 0.013 0.000 2.422 72 F HA 0.841 5.372 4.527 0.007 0.000 0.333 72 F C 0.927 176.735 175.800 0.014 0.000 1.095 72 F CA -0.179 57.831 58.000 0.016 0.000 1.038 72 F CB 1.861 40.868 39.000 0.012 0.000 1.156 72 F HN 0.541 nan 8.300 nan 0.000 0.483 73 G N 0.660 109.564 108.800 0.172 0.000 2.344 73 G HA2 0.351 4.315 3.960 0.007 0.000 0.282 73 G HA3 0.351 4.315 3.960 0.007 0.000 0.282 73 G C -1.647 173.296 174.900 0.071 0.000 1.281 73 G CA -0.863 44.301 45.100 0.107 0.000 0.877 73 G HN 0.509 nan 8.290 nan 0.000 0.494 74 T N 0.464 115.049 114.554 0.052 0.000 2.823 74 T HA 0.654 5.008 4.350 0.007 0.000 0.279 74 T C -1.237 173.483 174.700 0.033 0.000 0.998 74 T CA -0.222 61.902 62.100 0.040 0.000 0.994 74 T CB 1.604 70.493 68.868 0.035 0.000 0.960 74 T HN 0.591 nan 8.240 nan 0.000 0.448 75 L N 2.991 124.231 121.223 0.029 0.000 2.441 75 L HA 0.453 4.797 4.340 0.007 0.000 0.270 75 L C 0.159 177.044 176.870 0.025 0.000 0.973 75 L CA 0.028 54.887 54.840 0.031 0.000 0.842 75 L CB 1.335 43.415 42.059 0.036 0.000 1.239 75 L HN 0.834 nan 8.230 nan 0.000 0.406 76 S N 3.376 119.092 115.700 0.027 0.000 3.559 76 S HA -0.135 4.339 4.470 0.007 0.000 0.369 76 S C 1.274 175.883 174.600 0.014 0.000 0.987 76 S CA 1.275 59.487 58.200 0.021 0.000 1.187 76 S CB -1.708 61.503 63.200 0.019 0.000 0.914 76 S HN 1.766 nan 8.310 nan 0.000 0.480 77 G N -0.159 108.651 108.800 0.016 0.000 2.196 77 G HA2 -0.359 3.605 3.960 0.007 0.000 0.268 77 G HA3 -0.359 3.605 3.960 0.007 0.000 0.268 77 G C 0.028 174.936 174.900 0.013 0.000 0.975 77 G CA 0.687 45.795 45.100 0.014 0.000 0.648 77 G HN 0.665 nan 8.290 nan 0.000 0.538 78 R N 0.026 120.533 120.500 0.012 0.000 2.532 78 R HA 0.468 4.812 4.340 0.007 0.000 0.295 78 R C 0.006 176.318 176.300 0.021 0.000 0.968 78 R CA -0.983 55.123 56.100 0.011 0.000 0.916 78 R CB 0.960 31.258 30.300 -0.003 0.000 1.124 78 R HN 0.031 nan 8.270 nan 0.000 0.463 79 K N 2.321 122.738 120.400 0.029 0.000 2.383 79 K HA 0.170 4.494 4.320 0.007 0.000 0.286 79 K C 0.280 176.903 176.600 0.038 0.000 1.051 79 K CA -0.083 56.233 56.287 0.048 0.000 0.974 79 K CB 0.619 33.157 32.500 0.064 0.000 0.968 79 K HN 0.515 nan 8.250 nan 0.000 0.475 80 V N -0.139 119.794 119.914 0.033 0.000 3.001 80 V HA 0.683 4.807 4.120 0.007 0.000 0.314 80 V C -0.613 175.429 176.094 -0.086 0.000 1.099 80 V CA -1.070 61.224 62.300 -0.010 0.000 0.989 80 V CB 2.197 34.016 31.823 -0.008 0.000 1.040 80 V HN 0.348 nan 8.190 nan 0.000 0.434 81 V N 3.369 123.168 119.914 -0.192 0.000 2.588 81 V HA 0.783 4.907 4.120 0.007 0.000 0.304 81 V C -0.876 175.053 176.094 -0.275 0.000 1.042 81 V CA -0.245 61.761 62.300 -0.490 0.000 0.877 81 V CB 1.991 33.312 31.823 -0.837 0.000 0.996 81 V HN 0.955 nan 8.190 nan 0.000 0.425 82 V N 7.662 127.429 119.914 -0.246 0.000 2.495 82 V HA 0.476 4.600 4.120 0.007 0.000 0.298 82 V C 0.159 176.224 176.094 -0.048 0.000 1.031 82 V CA -0.556 61.688 62.300 -0.094 0.000 0.871 82 V CB 1.860 33.653 31.823 -0.051 0.000 0.988 82 V HN 0.907 nan 8.190 nan 0.000 0.432 83 M N 4.228 123.847 119.600 0.032 0.000 2.201 83 M HA 0.293 4.777 4.480 0.007 0.000 0.345 83 M C 0.089 176.447 176.300 0.098 0.000 1.352 83 M CA 0.173 55.563 55.300 0.151 0.000 1.218 83 M CB 0.431 33.145 32.600 0.190 0.000 1.512 83 M HN 0.663 nan 8.290 nan 0.000 0.447 84 Q N 2.977 122.805 119.800 0.047 0.000 2.361 84 Q HA 0.430 4.774 4.340 0.007 0.000 0.250 84 Q C -0.130 175.827 176.000 -0.072 0.000 1.023 84 Q CA -0.059 55.723 55.803 -0.035 0.000 0.915 84 Q CB 0.745 29.428 28.738 -0.091 0.000 1.238 84 Q HN 0.937 nan 8.270 nan 0.000 0.451 85 G N 3.415 112.200 108.800 -0.024 0.000 3.383 85 G HA2 -0.166 3.798 3.960 0.007 0.000 0.685 85 G HA3 -0.166 3.798 3.960 0.007 0.000 0.685 85 G C -0.824 174.021 174.900 -0.091 0.000 1.104 85 G CA -0.368 44.697 45.100 -0.058 0.000 0.957 85 G HN 0.727 nan 8.290 nan 0.000 0.461 86 R N 0.765 121.148 120.500 -0.195 0.000 2.810 86 R HA 0.922 5.265 4.340 0.007 0.000 0.245 86 R C -0.749 175.157 176.300 -0.658 0.000 1.168 86 R CA -1.097 54.800 56.100 -0.339 0.000 1.096 86 R CB 0.954 31.115 30.300 -0.233 0.000 1.259 86 R HN 0.260 nan 8.270 nan 0.000 0.518 87 F N 0.093 119.822 119.950 -0.368 0.000 2.427 87 F HA 0.360 4.890 4.527 0.006 0.000 0.348 87 F C -0.363 175.232 175.800 -0.343 0.000 1.125 87 F CA -0.713 57.038 58.000 -0.416 0.000 0.989 87 F CB 1.507 40.087 39.000 -0.700 0.000 1.165 87 F HN 0.437 nan 8.300 nan 0.000 0.442 88 H N 3.424 122.536 119.070 0.069 0.000 2.467 88 H HA 0.288 4.848 4.556 0.006 0.000 0.326 88 H C 0.965 176.151 175.328 -0.236 0.000 1.094 88 H CA -0.713 55.157 56.048 -0.298 0.000 1.253 88 H CB 1.339 30.473 29.762 -1.048 0.000 1.439 88 H HN 0.537 nan 8.280 nan 0.000 0.479 89 M N 1.839 121.400 119.600 -0.065 0.000 2.213 89 M HA -0.147 4.337 4.480 0.007 0.000 0.263 89 M C 1.536 177.823 176.300 -0.023 0.000 1.062 89 M CA 1.286 56.594 55.300 0.013 0.000 1.105 89 M CB -0.805 31.834 32.600 0.065 0.000 1.385 89 M HN 0.797 nan 8.290 nan 0.000 0.417 90 Y N 0.261 120.625 120.300 0.108 0.000 2.483 90 Y HA -0.022 4.531 4.550 0.006 0.000 0.291 90 Y C 1.697 177.575 175.900 -0.037 0.000 1.143 90 Y CA 0.506 58.616 58.100 0.017 0.000 1.289 90 Y CB -1.313 37.136 38.460 -0.019 0.000 0.983 90 Y HN 0.151 nan 8.280 nan 0.000 0.556 91 E N 0.729 120.864 120.200 -0.108 0.000 2.347 91 E HA 0.059 4.413 4.350 0.007 0.000 0.196 91 E C 1.905 178.329 176.600 -0.293 0.000 1.008 91 E CA 0.915 57.207 56.400 -0.180 0.000 0.852 91 E CB -0.350 29.084 29.700 -0.444 0.000 0.783 91 E HN 0.729 nan 8.360 nan 0.000 0.505 92 G N 0.312 108.993 108.800 -0.197 0.000 2.179 92 G HA2 -0.253 3.711 3.960 0.007 0.000 0.220 92 G HA3 -0.253 3.711 3.960 0.007 0.000 0.220 92 G C -0.124 174.699 174.900 -0.127 0.000 0.990 92 G CA -0.104 44.909 45.100 -0.145 0.000 0.646 92 G HN 0.137 nan 8.290 nan 0.000 0.517 93 Y N 2.380 122.681 120.300 0.001 0.000 2.578 93 Y HA 0.399 4.953 4.550 0.007 0.000 0.339 93 Y C 1.552 177.420 175.900 -0.054 0.000 1.231 93 Y CA 0.044 58.132 58.100 -0.020 0.000 1.461 93 Y CB 0.584 39.047 38.460 0.005 0.000 1.323 93 Y HN 0.432 nan 8.280 nan 0.000 0.590 94 S N 1.418 117.177 115.700 0.099 0.000 2.632 94 S HA 0.154 4.628 4.470 0.007 0.000 0.267 94 S C 0.965 175.540 174.600 -0.043 0.000 1.276 94 S CA -0.784 57.418 58.200 0.003 0.000 0.998 94 S CB 0.805 63.985 63.200 -0.034 0.000 0.953 94 S HN 0.683 nan 8.310 nan 0.000 0.547 95 N N 1.611 120.278 118.700 -0.056 0.000 2.061 95 N HA -0.142 4.602 4.740 0.007 0.000 0.193 95 N C 1.107 176.527 175.510 -0.150 0.000 1.030 95 N CA 1.657 54.656 53.050 -0.085 0.000 0.856 95 N CB -0.799 37.645 38.487 -0.072 0.000 1.023 95 N HN 0.676 nan 8.380 nan 0.000 0.424 96 D N 0.094 120.401 120.400 -0.156 0.000 2.149 96 D HA -0.093 4.551 4.640 0.007 0.000 0.198 96 D C 1.654 177.770 176.300 -0.306 0.000 0.990 96 D CA 1.076 54.952 54.000 -0.207 0.000 0.839 96 D CB -0.402 40.297 40.800 -0.168 0.000 0.948 96 D HN 0.254 nan 8.370 nan 0.000 0.460 97 T N 0.382 114.743 114.554 -0.321 0.000 2.746 97 T HA -0.086 4.268 4.350 0.007 0.000 0.267 97 T C 2.219 176.501 174.700 -0.698 0.000 1.039 97 T CA 0.710 62.480 62.100 -0.551 0.000 1.142 97 T CB -0.155 68.420 68.868 -0.488 0.000 0.866 97 T HN -0.024 nan 8.240 nan 0.000 0.444 98 V N 1.467 121.118 119.914 -0.437 0.000 2.379 98 V HA -0.083 4.041 4.120 0.007 0.000 0.245 98 V C 2.847 178.742 176.094 -0.331 0.000 1.044 98 V CA 1.554 63.645 62.300 -0.349 0.000 1.036 98 V CB -1.131 30.586 31.823 -0.175 0.000 0.664 98 V HN 0.499 nan 8.190 nan 0.000 0.453 99 A N -0.159 122.481 122.820 -0.300 0.000 1.902 99 A HA -0.216 4.108 4.320 0.007 0.000 0.217 99 A C 2.234 179.606 177.584 -0.353 0.000 1.181 99 A CA 2.157 54.019 52.037 -0.293 0.000 0.623 99 A CB -0.610 18.225 19.000 -0.275 0.000 0.818 99 A HN 0.488 nan 8.150 nan 0.000 0.443 100 L N 0.050 121.027 121.223 -0.410 0.000 1.989 100 L HA -0.110 4.234 4.340 0.007 0.000 0.211 100 L C -0.698 175.942 176.870 -0.383 0.000 1.071 100 L CA 2.192 56.784 54.840 -0.414 0.000 0.749 100 L CB -0.859 40.929 42.059 -0.452 0.000 0.890 100 L HN 0.199 nan 8.230 nan 0.000 0.431 101 P HA -0.191 nan 4.420 nan 0.000 0.216 101 P C 1.760 178.996 177.300 -0.106 0.000 1.150 101 P CA 1.432 64.362 63.100 -0.283 0.000 0.837 101 P CB -0.146 31.353 31.700 -0.335 0.000 0.786 102 I N -0.878 119.595 120.570 -0.161 0.000 2.315 102 I HA -0.151 4.023 4.170 0.007 0.000 0.248 102 I C 2.213 178.263 176.117 -0.112 0.000 1.117 102 I CA 1.516 62.749 61.300 -0.111 0.000 1.404 102 I CB -1.291 36.631 38.000 -0.131 0.000 1.071 102 I HN 0.024 nan 8.210 nan 0.000 0.419 103 R N -0.059 120.314 120.500 -0.211 0.000 2.119 103 R HA 0.006 4.350 4.340 0.007 0.000 0.222 103 R C 2.386 178.669 176.300 -0.029 0.000 1.088 103 R CA 0.509 56.454 56.100 -0.259 0.000 0.984 103 R CB -0.123 29.701 30.300 -0.792 0.000 0.884 103 R HN 0.148 nan 8.270 nan 0.000 0.447 104 V N 1.516 121.417 119.914 -0.022 0.000 2.287 104 V HA -0.313 3.811 4.120 0.007 0.000 0.248 104 V C 2.334 178.496 176.094 0.113 0.000 1.053 104 V CA 1.860 64.209 62.300 0.083 0.000 1.027 104 V CB -0.345 31.570 31.823 0.154 0.000 0.646 104 V HN 0.330 nan 8.190 nan 0.000 0.447 105 M N -0.489 119.164 119.600 0.089 0.000 2.106 105 M HA -0.258 4.226 4.480 0.007 0.000 0.259 105 M C 2.320 178.671 176.300 0.085 0.000 1.068 105 M CA 2.217 57.567 55.300 0.084 0.000 1.100 105 M CB -0.525 32.099 32.600 0.039 0.000 1.351 105 M HN 0.213 nan 8.290 nan 0.000 0.404 106 K N 1.176 121.625 120.400 0.081 0.000 2.044 106 K HA -0.122 4.202 4.320 0.007 0.000 0.210 106 K C 1.538 178.208 176.600 0.117 0.000 1.049 106 K CA 1.677 58.027 56.287 0.106 0.000 0.927 106 K CB -0.558 32.040 32.500 0.164 0.000 0.713 106 K HN 0.346 nan 8.250 nan 0.000 0.443 107 L N 0.177 121.483 121.223 0.138 0.000 2.217 107 L HA -0.038 4.306 4.340 0.007 0.000 0.211 107 L C 2.026 178.955 176.870 0.098 0.000 1.107 107 L CA 0.660 55.565 54.840 0.109 0.000 0.783 107 L CB -0.303 41.814 42.059 0.097 0.000 0.919 107 L HN 0.176 nan 8.230 nan 0.000 0.442 108 L N -0.370 120.925 121.223 0.120 0.000 2.552 108 L HA 0.074 4.418 4.340 0.007 0.000 0.227 108 L C 1.406 178.349 176.870 0.121 0.000 1.146 108 L CA 0.750 55.676 54.840 0.143 0.000 0.858 108 L CB -0.245 41.951 42.059 0.229 0.000 0.969 108 L HN 0.496 nan 8.230 nan 0.000 0.451 109 G N -0.684 108.172 108.800 0.094 0.000 2.175 109 G HA2 -0.204 3.760 3.960 0.007 0.000 0.182 109 G HA3 -0.204 3.760 3.960 0.007 0.000 0.182 109 G C 0.159 175.094 174.900 0.058 0.000 1.003 109 G CA -0.301 44.841 45.100 0.070 0.000 0.666 109 G HN 0.002 nan 8.290 nan 0.000 0.506 110 V N 1.681 121.631 119.914 0.060 0.000 2.599 110 V HA 0.243 4.367 4.120 0.007 0.000 0.300 110 V C 1.348 177.457 176.094 0.025 0.000 1.034 110 V CA 0.754 63.077 62.300 0.038 0.000 1.115 110 V CB 1.376 33.218 31.823 0.031 0.000 0.934 110 V HN 0.287 nan 8.190 nan 0.000 0.485 111 K N 4.204 124.611 120.400 0.012 0.000 2.399 111 K HA 0.426 4.750 4.320 0.007 0.000 0.196 111 K C 0.030 176.625 176.600 -0.008 0.000 1.117 111 K CA 0.531 56.819 56.287 0.002 0.000 0.965 111 K CB 0.923 33.422 32.500 -0.002 0.000 0.983 111 K HN 0.509 nan 8.250 nan 0.000 0.531 112 I N 1.889 122.452 120.570 -0.013 0.000 2.499 112 I HA 0.201 4.375 4.170 0.007 0.000 0.288 112 I C -1.363 174.746 176.117 -0.014 0.000 1.048 112 I CA -1.147 60.140 61.300 -0.021 0.000 1.062 112 I CB 2.354 40.328 38.000 -0.043 0.000 1.238 112 I HN -0.177 nan 8.210 nan 0.000 0.426 113 L N 7.857 129.076 121.223 -0.006 0.000 2.272 113 L HA 0.600 4.944 4.340 0.007 0.000 0.289 113 L C -0.882 176.005 176.870 0.029 0.000 1.032 113 L CA 0.002 54.845 54.840 0.004 0.000 0.810 113 L CB 1.054 43.107 42.059 -0.010 0.000 1.205 113 L HN 0.514 nan 8.230 nan 0.000 0.422 114 M N 6.697 126.329 119.600 0.053 0.000 2.167 114 M HA 0.527 5.011 4.480 0.007 0.000 0.333 114 M C -0.875 175.544 176.300 0.199 0.000 1.030 114 M CA -0.754 54.605 55.300 0.100 0.000 0.963 114 M CB 1.876 34.455 32.600 -0.035 0.000 1.589 114 M HN 0.491 nan 8.290 nan 0.000 0.431 115 V N 2.903 122.900 119.914 0.138 0.000 2.735 115 V HA 0.871 4.995 4.120 0.007 0.000 0.310 115 V C -0.533 175.653 176.094 0.154 0.000 1.061 115 V CA -0.239 62.141 62.300 0.133 0.000 0.913 115 V CB 2.238 34.070 31.823 0.015 0.000 1.005 115 V HN 0.964 nan 8.190 nan 0.000 0.428 116 S N 4.208 119.981 115.700 0.123 0.000 2.648 116 S HA 0.883 5.357 4.470 0.007 0.000 0.305 116 S C -0.692 173.938 174.600 0.051 0.000 1.094 116 S CA -0.502 57.743 58.200 0.074 0.000 0.983 116 S CB 1.768 64.943 63.200 -0.041 0.000 1.101 116 S HN 1.572 nan 8.310 nan 0.000 0.514 117 N N -0.713 118.040 118.700 0.088 0.000 2.823 117 N HA 0.616 5.360 4.740 0.007 0.000 0.251 117 N C -1.522 174.098 175.510 0.182 0.000 1.392 117 N CA -0.878 52.255 53.050 0.138 0.000 0.864 117 N CB 1.087 39.657 38.487 0.138 0.000 1.481 117 N HN 0.917 nan 8.380 nan 0.000 0.508 118 A N -0.227 122.716 122.820 0.204 0.000 2.290 118 A HA 0.875 5.199 4.320 0.007 0.000 0.310 118 A C -0.397 177.320 177.584 0.222 0.000 1.202 118 A CA -0.148 52.001 52.037 0.186 0.000 0.837 118 A CB -0.063 19.035 19.000 0.163 0.000 1.139 118 A HN 1.078 nan 8.150 nan 0.000 0.509 119 A N 1.781 124.710 122.820 0.182 0.000 2.498 119 A HA 0.793 5.117 4.320 0.007 0.000 0.298 119 A C 0.278 177.906 177.584 0.074 0.000 1.075 119 A CA -0.098 52.033 52.037 0.158 0.000 0.714 119 A CB 1.207 20.329 19.000 0.204 0.000 1.299 119 A HN 1.766 nan 8.150 nan 0.000 0.407 120 G N 0.174 108.997 108.800 0.039 0.000 2.378 120 G HA2 0.479 4.443 3.960 0.007 0.000 0.255 120 G HA3 0.479 4.443 3.960 0.007 0.000 0.255 120 G C 0.428 175.314 174.900 -0.024 0.000 1.270 120 G CA 0.302 45.398 45.100 -0.006 0.000 0.876 120 G HN 1.263 nan 8.290 nan 0.000 0.521 121 G N 1.468 110.246 108.800 -0.038 0.000 2.391 121 G HA2 0.383 4.347 3.960 0.007 0.000 0.305 121 G HA3 0.383 4.347 3.960 0.007 0.000 0.305 121 G C 0.887 175.757 174.900 -0.049 0.000 1.072 121 G CA -0.512 44.559 45.100 -0.048 0.000 1.016 121 G HN 0.540 nan 8.290 nan 0.000 0.418 122 L N 2.415 123.611 121.223 -0.044 0.000 2.084 122 L HA 0.077 4.421 4.340 0.007 0.000 0.202 122 L C 1.673 178.522 176.870 -0.035 0.000 1.074 122 L CA -0.030 54.788 54.840 -0.037 0.000 0.757 122 L CB -0.251 41.788 42.059 -0.032 0.000 0.918 122 L HN 0.436 nan 8.230 nan 0.000 0.444 123 N N 1.264 119.941 118.700 -0.038 0.000 2.359 123 N HA -0.110 4.634 4.740 0.007 0.000 0.261 123 N C 0.731 176.214 175.510 -0.045 0.000 1.267 123 N CA 0.294 53.323 53.050 -0.035 0.000 0.864 123 N CB 0.795 39.257 38.487 -0.040 0.000 1.063 123 N HN 0.074 nan 8.380 nan 0.000 0.474 124 R N 1.598 122.081 120.500 -0.028 0.000 2.280 124 R HA -0.043 4.301 4.340 0.007 0.000 0.207 124 R C 1.574 177.859 176.300 -0.025 0.000 1.043 124 R CA 0.611 56.696 56.100 -0.026 0.000 1.006 124 R CB -0.529 29.763 30.300 -0.014 0.000 0.885 124 R HN 0.702 nan 8.270 nan 0.000 0.467 125 S N -0.258 115.427 115.700 -0.025 0.000 2.558 125 S HA 0.108 4.582 4.470 0.007 0.000 0.217 125 S C 0.988 175.552 174.600 -0.059 0.000 0.975 125 S CA -0.233 57.963 58.200 -0.007 0.000 0.912 125 S CB -0.120 63.106 63.200 0.044 0.000 0.776 125 S HN 0.084 nan 8.310 nan 0.000 0.526 126 L N 1.965 123.104 121.223 -0.140 0.000 2.426 126 L HA 0.353 4.697 4.340 0.007 0.000 0.271 126 L C 0.290 177.091 176.870 -0.115 0.000 1.169 126 L CA -0.086 54.617 54.840 -0.227 0.000 0.836 126 L CB 0.526 42.452 42.059 -0.221 0.000 1.112 126 L HN 0.126 nan 8.230 nan 0.000 0.465 127 K N 2.335 122.678 120.400 -0.095 0.000 2.156 127 K HA 0.420 4.744 4.320 0.007 0.000 0.254 127 K C -0.728 175.825 176.600 -0.078 0.000 0.950 127 K CA -1.173 55.079 56.287 -0.058 0.000 0.849 127 K CB 2.013 34.500 32.500 -0.021 0.000 1.100 127 K HN 0.228 nan 8.250 nan 0.000 0.434 128 L N 1.609 122.789 121.223 -0.072 0.000 2.593 128 L HA -0.024 4.320 4.340 0.007 0.000 0.287 128 L C 1.165 177.970 176.870 -0.109 0.000 1.243 128 L CA 2.155 56.946 54.840 -0.083 0.000 0.890 128 L CB -0.126 41.890 42.059 -0.072 0.000 1.134 128 L HN 0.976 nan 8.230 nan 0.000 0.502 129 G N 2.073 110.789 108.800 -0.141 0.000 2.179 129 G HA2 -0.271 3.693 3.960 0.007 0.000 0.260 129 G HA3 -0.271 3.693 3.960 0.007 0.000 0.260 129 G C 0.283 174.958 174.900 -0.375 0.000 0.977 129 G CA 0.247 45.209 45.100 -0.229 0.000 0.641 129 G HN 0.693 nan 8.290 nan 0.000 0.533 130 D N -0.179 120.078 120.400 -0.237 0.000 2.368 130 D HA 0.486 5.129 4.640 0.007 0.000 0.240 130 D C 0.509 176.663 176.300 -0.244 0.000 1.169 130 D CA 0.256 54.145 54.000 -0.184 0.000 0.906 130 D CB 0.191 40.970 40.800 -0.035 0.000 1.187 130 D HN 0.167 nan 8.370 nan 0.000 0.435 131 F N 0.030 120.121 119.950 0.236 0.000 2.427 131 F HA 0.354 4.884 4.527 0.006 0.000 0.346 131 F C 0.206 176.207 175.800 0.336 0.000 1.120 131 F CA -0.951 57.243 58.000 0.323 0.000 1.033 131 F CB 1.321 40.621 39.000 0.500 0.000 1.126 131 F HN -0.135 nan 8.300 nan 0.000 0.462 132 V N 5.474 125.647 119.914 0.433 0.000 2.293 132 V HA 0.275 4.399 4.120 0.007 0.000 0.275 132 V C 0.258 176.509 176.094 0.261 0.000 1.021 132 V CA -0.795 61.695 62.300 0.317 0.000 0.815 132 V CB 0.803 32.731 31.823 0.176 0.000 1.025 132 V HN 0.580 nan 8.190 nan 0.000 0.448 133 I N 5.187 125.929 120.570 0.287 0.000 2.741 133 I HA -0.009 4.165 4.170 0.007 0.000 0.288 133 I C 0.023 176.121 176.117 -0.032 0.000 1.192 133 I CA 0.001 61.360 61.300 0.100 0.000 1.426 133 I CB 0.468 38.607 38.000 0.231 0.000 1.367 133 I HN 0.365 nan 8.210 nan 0.000 0.563 134 L N 8.290 129.372 121.223 -0.235 0.000 2.360 134 L HA 0.073 4.417 4.340 0.007 0.000 0.276 134 L C 1.243 177.826 176.870 -0.478 0.000 1.121 134 L CA 0.607 55.169 54.840 -0.463 0.000 0.845 134 L CB 0.501 42.033 42.059 -0.878 0.000 1.143 134 L HN 0.610 nan 8.230 nan 0.000 0.452 135 K N -0.027 120.192 120.400 -0.303 0.000 2.380 135 K HA 0.362 4.686 4.320 0.007 0.000 0.198 135 K C -0.090 176.507 176.600 -0.004 0.000 1.070 135 K CA -0.236 56.014 56.287 -0.061 0.000 1.040 135 K CB 0.842 33.359 32.500 0.029 0.000 0.903 135 K HN 0.446 nan 8.250 nan 0.000 0.549 136 D N 0.126 120.413 120.400 -0.189 0.000 2.725 136 D HA 0.201 4.845 4.640 0.007 0.000 0.292 136 D C -1.705 174.586 176.300 -0.015 0.000 1.288 136 D CA -0.528 53.474 54.000 0.003 0.000 0.784 136 D CB 1.345 42.164 40.800 0.032 0.000 1.308 136 D HN 0.308 nan 8.370 nan 0.000 0.429 137 H N -0.976 118.204 119.070 0.183 0.000 3.008 137 H HA 0.623 5.184 4.556 0.008 0.000 0.354 137 H C -1.035 174.405 175.328 0.187 0.000 1.252 137 H CA -0.947 55.214 56.048 0.189 0.000 1.117 137 H CB 1.222 31.144 29.762 0.267 0.000 1.857 137 H HN 0.250 nan 8.280 nan 0.000 0.547 138 I N 2.544 123.376 120.570 0.436 0.000 2.411 138 I HA 0.099 4.273 4.170 0.007 0.000 0.284 138 I C -0.979 175.370 176.117 0.388 0.000 1.012 138 I CA -0.625 60.889 61.300 0.356 0.000 1.119 138 I CB 1.788 39.905 38.000 0.194 0.000 1.261 138 I HN 0.585 nan 8.210 nan 0.000 0.448 139 Y N 7.235 127.685 120.300 0.250 0.000 2.821 139 Y HA 0.269 4.823 4.550 0.007 0.000 0.331 139 Y C 1.064 177.016 175.900 0.087 0.000 1.251 139 Y CA -0.649 57.519 58.100 0.112 0.000 1.494 139 Y CB 0.551 39.068 38.460 0.094 0.000 1.493 139 Y HN 0.665 nan 8.280 nan 0.000 0.496 140 L N 4.289 125.647 121.223 0.225 0.000 2.013 140 L HA -0.200 4.144 4.340 0.007 0.000 0.212 140 L C -0.689 176.162 176.870 -0.031 0.000 1.073 140 L CA 1.353 56.242 54.840 0.081 0.000 0.753 140 L CB -1.639 40.466 42.059 0.077 0.000 0.890 140 L HN 0.455 nan 8.230 nan 0.000 0.432 141 P HA -0.131 nan 4.420 nan 0.000 0.216 141 P C 1.578 178.596 177.300 -0.470 0.000 1.150 141 P CA 1.700 64.694 63.100 -0.176 0.000 0.837 141 P CB -0.202 31.470 31.700 -0.047 0.000 0.786 142 G N -0.031 108.105 108.800 -1.107 0.000 2.421 142 G HA2 -0.218 3.746 3.960 0.007 0.000 0.216 142 G HA3 -0.218 3.746 3.960 0.007 0.000 0.216 142 G C 1.495 176.176 174.900 -0.366 0.000 1.171 142 G CA 0.507 44.947 45.100 -1.099 0.000 0.775 142 G HN 0.222 nan 8.290 nan 0.000 0.543 143 L N 0.628 121.732 121.223 -0.199 0.000 2.131 143 L HA 0.038 4.382 4.340 0.007 0.000 0.210 143 L C 2.681 179.509 176.870 -0.070 0.000 1.092 143 L CA 0.861 55.661 54.840 -0.067 0.000 0.759 143 L CB -0.291 41.765 42.059 -0.004 0.000 0.903 143 L HN 0.340 nan 8.230 nan 0.000 0.435 144 G N -1.217 107.524 108.800 -0.099 0.000 3.314 144 G HA2 0.221 4.185 3.960 0.007 0.000 0.238 144 G HA3 0.221 4.185 3.960 0.007 0.000 0.238 144 G C 0.724 175.579 174.900 -0.074 0.000 1.184 144 G CA -0.291 44.769 45.100 -0.067 0.000 0.806 144 G HN 0.222 nan 8.290 nan 0.000 0.536 145 L N -0.421 120.745 121.223 -0.096 0.000 4.639 145 L HA -0.125 4.219 4.340 0.007 0.000 0.402 145 L C -0.105 176.711 176.870 -0.090 0.000 1.069 145 L CA 0.253 55.047 54.840 -0.076 0.000 1.105 145 L CB -1.855 40.178 42.059 -0.043 0.000 2.122 145 L HN 0.289 nan 8.230 nan 0.000 0.662 146 N N 0.209 118.825 118.700 -0.140 0.000 2.401 146 N HA 0.179 4.923 4.740 0.007 0.000 0.264 146 N C 0.269 175.664 175.510 -0.193 0.000 1.238 146 N CA -0.138 52.837 53.050 -0.125 0.000 0.889 146 N CB 0.107 38.544 38.487 -0.084 0.000 1.196 146 N HN 0.396 nan 8.380 nan 0.000 0.511 147 N N 1.547 120.104 118.700 -0.238 0.000 2.454 147 N HA -0.016 4.728 4.740 0.007 0.000 0.260 147 N C 1.326 176.833 175.510 -0.005 0.000 1.218 147 N CA 0.003 52.929 53.050 -0.207 0.000 0.904 147 N CB 0.951 39.371 38.487 -0.111 0.000 1.065 147 N HN 0.221 nan 8.380 nan 0.000 0.462 148 I N 3.838 124.496 120.570 0.147 0.000 2.399 148 I HA -0.250 3.924 4.170 0.007 0.000 0.254 148 I C 1.443 177.539 176.117 -0.034 0.000 1.146 148 I CA 1.174 62.507 61.300 0.056 0.000 1.412 148 I CB 0.233 38.264 38.000 0.051 0.000 1.076 148 I HN 0.605 nan 8.210 nan 0.000 0.432 149 L N 0.149 121.350 121.223 -0.037 0.000 2.591 149 L HA 0.087 4.431 4.340 0.007 0.000 0.228 149 L C 0.686 177.496 176.870 -0.101 0.000 1.133 149 L CA -0.371 54.395 54.840 -0.123 0.000 0.880 149 L CB 0.052 42.020 42.059 -0.153 0.000 1.033 149 L HN -0.076 nan 8.230 nan 0.000 0.450 150 V N 1.109 120.985 119.914 -0.063 0.000 2.720 150 V HA 0.329 4.453 4.120 0.007 0.000 0.307 150 V C 0.871 176.927 176.094 -0.062 0.000 1.071 150 V CA 0.951 63.218 62.300 -0.054 0.000 1.199 150 V CB -0.058 31.739 31.823 -0.044 0.000 0.900 150 V HN 0.560 nan 8.190 nan 0.000 0.494 151 G N 5.933 114.699 108.800 -0.056 0.000 2.408 151 G HA2 0.008 3.972 3.960 0.007 0.000 0.682 151 G HA3 0.008 3.972 3.960 0.007 0.000 0.682 151 G C -3.081 171.782 174.900 -0.061 0.000 1.303 151 G CA -0.944 44.124 45.100 -0.054 0.000 0.966 151 G HN 0.673 nan 8.290 nan 0.000 0.560 152 P HA 0.223 nan 4.420 nan 0.000 0.262 152 P C 0.065 177.334 177.300 -0.051 0.000 1.182 152 P CA -0.019 63.055 63.100 -0.044 0.000 0.761 152 P CB 0.360 32.044 31.700 -0.027 0.000 0.795 153 N N 2.689 121.355 118.700 -0.056 0.000 2.513 153 N HA -0.001 4.743 4.740 0.007 0.000 0.268 153 N C -0.387 175.146 175.510 0.039 0.000 1.180 153 N CA 0.009 53.039 53.050 -0.034 0.000 0.948 153 N CB 0.271 38.728 38.487 -0.049 0.000 1.083 153 N HN 0.160 nan 8.380 nan 0.000 0.455 154 Q N 2.432 122.306 119.800 0.123 0.000 2.421 154 Q HA 0.097 4.441 4.340 0.007 0.000 0.242 154 Q C 0.256 176.395 176.000 0.232 0.000 1.024 154 Q CA -0.051 55.878 55.803 0.209 0.000 0.891 154 Q CB 0.824 29.777 28.738 0.359 0.000 1.222 154 Q HN 0.730 nan 8.270 nan 0.000 0.483 155 E N 1.571 121.826 120.200 0.090 0.000 2.150 155 E HA -0.162 4.192 4.350 0.007 0.000 0.193 155 E C 1.458 178.030 176.600 -0.046 0.000 0.985 155 E CA 1.025 57.440 56.400 0.025 0.000 0.814 155 E CB 0.192 29.887 29.700 -0.008 0.000 0.752 155 E HN 0.652 nan 8.360 nan 0.000 0.466 156 A N 0.483 123.232 122.820 -0.119 0.000 2.024 156 A HA -0.180 4.144 4.320 0.007 0.000 0.220 156 A C 1.662 178.982 177.584 -0.440 0.000 1.164 156 A CA 1.313 53.153 52.037 -0.329 0.000 0.643 156 A CB -0.438 18.256 19.000 -0.509 0.000 0.806 156 A HN 0.171 nan 8.150 nan 0.000 0.451 157 F N -1.509 118.430 119.950 -0.018 0.000 2.437 157 F HA 0.421 4.952 4.527 0.006 0.000 0.288 157 F C 1.502 177.142 175.800 -0.266 0.000 1.085 157 F CA 0.703 58.673 58.000 -0.051 0.000 1.430 157 F CB -0.038 39.009 39.000 0.078 0.000 1.120 157 F HN 0.370 nan 8.300 nan 0.000 0.556 158 G N -1.298 107.359 108.800 -0.238 0.000 2.554 158 G HA2 0.387 4.351 3.960 0.007 0.000 0.306 158 G HA3 0.387 4.351 3.960 0.007 0.000 0.306 158 G C -1.415 173.290 174.900 -0.325 0.000 1.320 158 G CA -0.533 44.109 45.100 -0.762 0.000 0.800 158 G HN -0.147 nan 8.290 nan 0.000 0.481 159 T N -1.124 113.295 114.554 -0.225 0.000 2.918 159 T HA 0.400 4.754 4.350 0.007 0.000 0.283 159 T C 1.698 176.448 174.700 0.084 0.000 1.001 159 T CA -0.133 61.960 62.100 -0.012 0.000 1.041 159 T CB 1.398 70.273 68.868 0.011 0.000 1.028 159 T HN 0.642 nan 8.240 nan 0.000 0.511 160 R N 1.804 122.252 120.500 -0.086 0.000 2.083 160 R HA 0.013 4.357 4.340 0.007 0.000 0.237 160 R C -0.067 175.948 176.300 -0.475 0.000 1.137 160 R CA 1.797 57.670 56.100 -0.379 0.000 0.951 160 R CB -0.418 29.438 30.300 -0.739 0.000 0.851 160 R HN 0.570 nan 8.270 nan 0.000 0.434 161 F N 1.973 121.977 119.950 0.090 0.000 2.366 161 F HA 0.432 4.962 4.527 0.006 0.000 0.357 161 F C -2.036 173.816 175.800 0.087 0.000 1.107 161 F CA -3.037 55.011 58.000 0.078 0.000 1.208 161 F CB 0.891 39.922 39.000 0.052 0.000 1.464 161 F HN -0.043 nan 8.300 nan 0.000 0.501 162 P HA 0.240 nan 4.420 nan 0.000 0.268 162 P C -0.201 177.193 177.300 0.156 0.000 1.204 162 P CA -0.136 63.075 63.100 0.186 0.000 0.768 162 P CB 0.908 32.736 31.700 0.212 0.000 0.842 163 A N 3.007 125.892 122.820 0.108 0.000 2.304 163 A HA 0.431 4.755 4.320 0.007 0.000 0.271 163 A C 0.465 178.082 177.584 0.055 0.000 1.091 163 A CA -0.465 51.619 52.037 0.078 0.000 0.812 163 A CB 0.055 19.087 19.000 0.054 0.000 1.056 163 A HN 0.621 nan 8.150 nan 0.000 0.489 164 L N 1.695 122.940 121.223 0.036 0.000 3.202 164 L HA 0.067 4.411 4.340 0.007 0.000 0.278 164 L C 1.838 178.689 176.870 -0.031 0.000 1.268 164 L CA 0.501 55.338 54.840 -0.006 0.000 1.034 164 L CB 0.150 42.205 42.059 -0.006 0.000 1.407 164 L HN 0.931 nan 8.230 nan 0.000 0.581 165 S N -0.769 114.927 115.700 -0.006 0.000 2.348 165 S HA -0.224 4.250 4.470 0.007 0.000 0.221 165 S C 1.270 175.872 174.600 0.004 0.000 1.033 165 S CA 1.312 59.513 58.200 0.001 0.000 1.010 165 S CB -0.279 62.928 63.200 0.010 0.000 0.891 165 S HN 0.608 nan 8.310 nan 0.000 0.442 166 N N 0.686 119.383 118.700 -0.005 0.000 2.546 166 N HA 0.416 5.160 4.740 0.007 0.000 0.286 166 N C 1.136 176.621 175.510 -0.040 0.000 1.259 166 N CA 0.345 53.397 53.050 0.003 0.000 0.939 166 N CB 0.175 38.666 38.487 0.008 0.000 1.243 166 N HN 0.459 nan 8.380 nan 0.000 0.511 167 A N 0.234 122.994 122.820 -0.100 0.000 1.908 167 A HA -0.164 4.160 4.320 0.007 0.000 0.218 167 A C 0.243 177.552 177.584 -0.458 0.000 1.181 167 A CA 1.194 53.053 52.037 -0.297 0.000 0.627 167 A CB -0.438 18.310 19.000 -0.420 0.000 0.818 167 A HN 0.506 nan 8.150 nan 0.000 0.445 168 Y N 0.740 121.038 120.300 -0.003 0.000 2.676 168 Y HA 0.347 4.899 4.550 0.004 0.000 0.338 168 Y C 0.045 175.964 175.900 0.032 0.000 1.057 168 Y CA -1.302 56.804 58.100 0.009 0.000 1.314 168 Y CB -0.211 38.248 38.460 -0.002 0.000 1.164 168 Y HN 0.318 nan 8.280 nan 0.000 0.509 169 D N 2.917 123.371 120.400 0.090 0.000 2.570 169 D HA -0.103 4.541 4.640 0.007 0.000 0.243 169 D C 1.559 177.917 176.300 0.096 0.000 1.171 169 D CA 0.280 54.318 54.000 0.064 0.000 0.879 169 D CB 0.836 41.658 40.800 0.036 0.000 1.143 169 D HN 0.673 nan 8.370 nan 0.000 0.511 170 R N 2.841 123.386 120.500 0.075 0.000 2.152 170 R HA -0.148 4.196 4.340 0.007 0.000 0.232 170 R C 0.679 177.013 176.300 0.058 0.000 1.117 170 R CA 1.107 57.253 56.100 0.077 0.000 0.981 170 R CB -0.074 30.261 30.300 0.059 0.000 0.870 170 R HN 0.405 nan 8.270 nan 0.000 0.451 171 D N 1.296 121.716 120.400 0.033 0.000 2.149 171 D HA -0.061 4.583 4.640 0.007 0.000 0.201 171 D C 2.143 178.436 176.300 -0.012 0.000 0.972 171 D CA 0.985 54.989 54.000 0.008 0.000 0.835 171 D CB -0.054 40.743 40.800 -0.006 0.000 0.966 171 D HN 0.258 nan 8.370 nan 0.000 0.476 172 L N 0.515 121.734 121.223 -0.007 0.000 2.056 172 L HA -0.105 4.239 4.340 0.007 0.000 0.207 172 L C 2.642 179.486 176.870 -0.043 0.000 1.078 172 L CA 0.945 55.738 54.840 -0.078 0.000 0.749 172 L CB -0.229 41.805 42.059 -0.040 0.000 0.901 172 L HN -0.052 nan 8.230 nan 0.000 0.433 173 R N 0.229 120.807 120.500 0.130 0.000 2.073 173 R HA -0.216 4.128 4.340 0.007 0.000 0.234 173 R C 2.339 178.712 176.300 0.121 0.000 1.134 173 R CA 1.582 57.805 56.100 0.206 0.000 0.952 173 R CB -0.304 30.117 30.300 0.201 0.000 0.850 173 R HN 0.280 nan 8.270 nan 0.000 0.433 174 K N 0.893 121.333 120.400 0.067 0.000 2.032 174 K HA -0.188 4.136 4.320 0.007 0.000 0.209 174 K C 2.112 178.723 176.600 0.019 0.000 1.048 174 K CA 1.321 57.634 56.287 0.043 0.000 0.927 174 K CB -0.180 32.334 32.500 0.024 0.000 0.712 174 K HN 0.028 nan 8.250 nan 0.000 0.441 175 L N 1.008 122.215 121.223 -0.027 0.000 2.083 175 L HA -0.091 4.253 4.340 0.007 0.000 0.209 175 L C 2.188 179.026 176.870 -0.054 0.000 1.083 175 L CA 2.105 56.907 54.840 -0.064 0.000 0.752 175 L CB -0.737 41.246 42.059 -0.126 0.000 0.899 175 L HN 0.254 nan 8.230 nan 0.000 0.433 176 A N -1.236 121.533 122.820 -0.086 0.000 1.898 176 A HA -0.117 4.207 4.320 0.007 0.000 0.216 176 A C 2.258 180.075 177.584 0.389 0.000 1.181 176 A CA 1.868 53.914 52.037 0.014 0.000 0.620 176 A CB -1.032 17.874 19.000 -0.156 0.000 0.819 176 A HN 0.300 nan 8.150 nan 0.000 0.442 177 V N -0.159 119.903 119.914 0.246 0.000 2.358 177 V HA -0.303 3.821 4.120 0.007 0.000 0.246 177 V C 2.642 178.751 176.094 0.025 0.000 1.047 177 V CA 2.258 64.652 62.300 0.158 0.000 1.035 177 V CB -0.873 31.017 31.823 0.112 0.000 0.658 177 V HN 0.641 nan 8.190 nan 0.000 0.452 178 Q N -0.560 119.252 119.800 0.020 0.000 2.050 178 Q HA -0.167 4.177 4.340 0.007 0.000 0.202 178 Q C 2.346 178.314 176.000 -0.053 0.000 0.980 178 Q CA 1.897 57.685 55.803 -0.026 0.000 0.840 178 Q CB -0.353 28.376 28.738 -0.016 0.000 0.898 178 Q HN 0.527 nan 8.270 nan 0.000 0.424 179 V N 1.049 120.965 119.914 0.004 0.000 2.287 179 V HA -0.336 3.788 4.120 0.007 0.000 0.248 179 V C 2.269 178.235 176.094 -0.212 0.000 1.053 179 V CA 1.949 64.257 62.300 0.013 0.000 1.027 179 V CB -1.110 30.820 31.823 0.178 0.000 0.646 179 V HN 0.448 nan 8.190 nan 0.000 0.447 180 A N -0.618 121.958 122.820 -0.407 0.000 1.883 180 A HA -0.226 4.098 4.320 0.007 0.000 0.217 180 A C 2.225 179.253 177.584 -0.925 0.000 1.186 180 A CA 1.787 52.999 52.037 -1.375 0.000 0.624 180 A CB -0.500 17.754 19.000 -1.245 0.000 0.822 180 A HN 0.521 nan 8.150 nan 0.000 0.444 181 E N -0.095 119.838 120.200 -0.444 0.000 2.058 181 E HA -0.233 4.121 4.350 0.007 0.000 0.194 181 E C 2.043 178.510 176.600 -0.222 0.000 0.997 181 E CA 1.644 57.880 56.400 -0.274 0.000 0.801 181 E CB -0.431 29.177 29.700 -0.153 0.000 0.746 181 E HN 0.965 nan 8.360 nan 0.000 0.450 182 E N 0.228 120.317 120.200 -0.185 0.000 2.358 182 E HA -0.106 4.248 4.350 0.007 0.000 0.195 182 E C 0.715 177.258 176.600 -0.094 0.000 1.010 182 E CA 0.786 57.122 56.400 -0.107 0.000 0.856 182 E CB -0.147 29.515 29.700 -0.064 0.000 0.795 182 E HN 0.094 nan 8.360 nan 0.000 0.504 183 N N -0.250 118.348 118.700 -0.169 0.000 2.251 183 N HA 0.196 4.940 4.740 0.007 0.000 0.217 183 N C 0.411 175.947 175.510 0.045 0.000 1.124 183 N CA 0.511 53.543 53.050 -0.029 0.000 0.843 183 N CB 1.432 39.989 38.487 0.118 0.000 1.024 183 N HN 0.339 nan 8.380 nan 0.000 0.501 184 G N 0.763 109.521 108.800 -0.071 0.000 2.176 184 G HA2 -0.282 3.682 3.960 0.007 0.000 0.253 184 G HA3 -0.282 3.682 3.960 0.007 0.000 0.253 184 G C 0.310 175.254 174.900 0.074 0.000 0.979 184 G CA 0.393 45.505 45.100 0.019 0.000 0.641 184 G HN 0.472 nan 8.290 nan 0.000 0.530 185 F N -0.469 119.429 119.950 -0.087 0.000 2.805 185 F HA 0.622 5.156 4.527 0.012 0.000 0.317 185 F C 1.396 177.115 175.800 -0.135 0.000 1.146 185 F CA -0.028 57.915 58.000 -0.095 0.000 1.265 185 F CB -0.035 38.917 39.000 -0.080 0.000 0.992 185 F HN 0.085 nan 8.300 nan 0.000 0.511 186 G N 1.892 110.508 108.800 -0.307 0.000 2.448 186 G HA2 -0.309 3.654 3.960 0.007 0.000 0.219 186 G HA3 -0.309 3.654 3.960 0.007 0.000 0.219 186 G C 1.531 176.349 174.900 -0.137 0.000 1.127 186 G CA 1.018 45.961 45.100 -0.262 0.000 0.766 186 G HN 0.538 nan 8.290 nan 0.000 0.552 187 N N 0.927 119.582 118.700 -0.075 0.000 2.459 187 N HA -0.022 4.722 4.740 0.007 0.000 0.181 187 N C 1.943 177.439 175.510 -0.023 0.000 1.046 187 N CA 0.507 53.522 53.050 -0.059 0.000 0.904 187 N CB -0.387 38.088 38.487 -0.020 0.000 0.964 187 N HN 0.370 nan 8.380 nan 0.000 0.444 188 L N 0.521 121.779 121.223 0.058 0.000 2.418 188 L HA 0.156 4.499 4.340 0.007 0.000 0.218 188 L C 0.274 177.281 176.870 0.228 0.000 1.125 188 L CA 0.146 55.070 54.840 0.140 0.000 0.835 188 L CB 0.145 42.329 42.059 0.209 0.000 0.953 188 L HN -0.064 nan 8.230 nan 0.000 0.454 189 V N 0.099 120.069 119.914 0.093 0.000 2.394 189 V HA 0.316 4.440 4.120 0.007 0.000 0.282 189 V C -0.180 175.908 176.094 -0.011 0.000 1.031 189 V CA -0.612 61.794 62.300 0.177 0.000 0.881 189 V CB 1.228 33.092 31.823 0.068 0.000 0.982 189 V HN 0.154 nan 8.190 nan 0.000 0.451 190 H N 3.081 122.273 119.070 0.205 0.000 2.855 190 H HA 0.594 5.154 4.556 0.008 0.000 0.363 190 H C -1.111 174.322 175.328 0.175 0.000 1.185 190 H CA -0.882 55.256 56.048 0.151 0.000 1.174 190 H CB 2.609 32.441 29.762 0.115 0.000 1.857 190 H HN 0.553 nan 8.280 nan 0.000 0.565 191 Q N 0.133 120.087 119.800 0.257 0.000 2.377 191 Q HA 0.603 4.947 4.340 0.007 0.000 0.271 191 Q C -0.514 175.568 176.000 0.135 0.000 1.077 191 Q CA -0.999 54.910 55.803 0.177 0.000 0.820 191 Q CB 3.220 32.039 28.738 0.136 0.000 1.347 191 Q HN 0.876 nan 8.270 nan 0.000 0.444 192 G N -0.118 108.729 108.800 0.079 0.000 2.548 192 G HA2 0.449 4.413 3.960 0.007 0.000 0.301 192 G HA3 0.449 4.413 3.960 0.007 0.000 0.301 192 G C -1.650 173.260 174.900 0.017 0.000 1.349 192 G CA -0.511 44.623 45.100 0.057 0.000 0.792 192 G HN 0.349 nan 8.290 nan 0.000 0.481 193 V N 0.771 120.705 119.914 0.034 0.000 2.407 193 V HA 0.418 4.542 4.120 0.007 0.000 0.278 193 V C -0.781 175.370 176.094 0.096 0.000 1.037 193 V CA -0.552 61.777 62.300 0.047 0.000 0.900 193 V CB 0.994 32.849 31.823 0.054 0.000 0.983 193 V HN 0.648 nan 8.190 nan 0.000 0.459 194 Y N 5.060 125.347 120.300 -0.021 0.000 2.320 194 Y HA 0.629 5.182 4.550 0.006 0.000 0.334 194 Y C -0.242 175.702 175.900 0.073 0.000 1.055 194 Y CA -0.441 57.666 58.100 0.011 0.000 1.143 194 Y CB 1.705 40.148 38.460 -0.029 0.000 1.193 194 Y HN 0.444 nan 8.280 nan 0.000 0.477 195 V N 8.857 128.638 119.914 -0.222 0.000 2.435 195 V HA 0.382 4.506 4.120 0.007 0.000 0.290 195 V C -0.491 175.438 176.094 -0.275 0.000 1.030 195 V CA -0.963 61.281 62.300 -0.093 0.000 0.881 195 V CB 1.431 33.224 31.823 -0.049 0.000 0.983 195 V HN 0.956 nan 8.190 nan 0.000 0.445 196 M N 6.442 126.062 119.600 0.035 0.000 2.105 196 M HA 0.378 4.862 4.480 0.007 0.000 0.350 196 M C -0.198 176.148 176.300 0.077 0.000 1.308 196 M CA -0.162 55.200 55.300 0.104 0.000 1.108 196 M CB 0.308 33.071 32.600 0.272 0.000 1.622 196 M HN 0.819 nan 8.290 nan 0.000 0.468 197 N N 3.907 122.628 118.700 0.036 0.000 2.408 197 N HA 0.275 5.019 4.740 0.007 0.000 0.257 197 N C 0.991 176.565 175.510 0.107 0.000 1.064 197 N CA 0.214 53.297 53.050 0.053 0.000 0.952 197 N CB 1.401 39.901 38.487 0.021 0.000 1.093 197 N HN 0.803 nan 8.380 nan 0.000 0.490 198 G N 2.570 111.436 108.800 0.110 0.000 2.475 198 G HA2 0.077 4.041 3.960 0.007 0.000 0.220 198 G HA3 0.077 4.041 3.960 0.007 0.000 0.220 198 G C 0.832 175.836 174.900 0.173 0.000 1.125 198 G CA 0.685 45.871 45.100 0.143 0.000 0.755 198 G HN 1.154 nan 8.290 nan 0.000 0.565 199 G N -0.377 108.470 108.800 0.079 0.000 2.741 199 G HA2 -0.069 3.895 3.960 0.007 0.000 0.222 199 G HA3 -0.069 3.895 3.960 0.007 0.000 0.222 199 G C -1.267 173.617 174.900 -0.027 0.000 1.364 199 G CA 0.093 45.181 45.100 -0.020 0.000 0.866 199 G HN 0.357 nan 8.290 nan 0.000 0.555 200 P HA 0.286 nan 4.420 nan 0.000 0.261 200 P C 0.653 177.667 177.300 -0.476 0.000 1.268 200 P CA 0.042 62.838 63.100 -0.507 0.000 0.833 200 P CB 0.086 31.421 31.700 -0.609 0.000 1.231 201 C N 0.897 120.029 119.300 -0.279 0.000 2.642 201 C HA 0.091 4.555 4.460 0.007 0.000 0.420 201 C C 1.138 175.978 174.990 -0.250 0.000 1.349 201 C CA -0.298 58.579 59.018 -0.235 0.000 1.821 201 C CB -1.602 26.078 27.740 -0.100 0.000 2.637 201 C HN 0.252 nan 8.230 nan 0.000 0.605 202 Y N 1.024 121.275 120.300 -0.082 0.000 2.546 202 Y HA 0.091 4.645 4.550 0.006 0.000 0.351 202 Y C 1.028 176.903 175.900 -0.041 0.000 1.266 202 Y CA 0.161 58.228 58.100 -0.055 0.000 1.487 202 Y CB 0.451 38.885 38.460 -0.043 0.000 1.365 202 Y HN 0.591 nan 8.280 nan 0.000 0.642 203 E N 0.359 120.660 120.200 0.168 0.000 2.313 203 E HA 0.166 4.520 4.350 0.007 0.000 0.276 203 E C -0.097 176.535 176.600 0.053 0.000 1.031 203 E CA -0.519 55.924 56.400 0.072 0.000 0.857 203 E CB 0.586 30.314 29.700 0.047 0.000 1.040 203 E HN 0.501 nan 8.360 nan 0.000 0.408 204 T N -0.003 114.570 114.554 0.031 0.000 2.802 204 T HA 0.110 4.464 4.350 0.007 0.000 0.305 204 T C -1.756 172.950 174.700 0.009 0.000 1.053 204 T CA -1.395 60.716 62.100 0.019 0.000 1.058 204 T CB 0.660 69.534 68.868 0.011 0.000 0.988 204 T HN 0.143 nan 8.240 nan 0.000 0.539 205 P HA 0.007 nan 4.420 nan 0.000 0.217 205 P C 1.659 178.958 177.300 -0.002 0.000 1.150 205 P CA 1.418 64.516 63.100 -0.003 0.000 0.832 205 P CB -0.311 31.385 31.700 -0.006 0.000 0.787 206 A N -0.188 122.632 122.820 0.000 0.000 1.930 206 A HA -0.218 4.106 4.320 0.007 0.000 0.217 206 A C 2.134 179.719 177.584 0.002 0.000 1.175 206 A CA 1.590 53.628 52.037 0.000 0.000 0.627 206 A CB -1.156 17.845 19.000 0.001 0.000 0.815 206 A HN 0.160 nan 8.150 nan 0.000 0.443 207 E N -0.789 119.413 120.200 0.004 0.000 2.051 207 E HA -0.187 4.167 4.350 0.007 0.000 0.192 207 E C 2.059 178.660 176.600 0.002 0.000 0.991 207 E CA 1.419 57.822 56.400 0.005 0.000 0.799 207 E CB -0.365 29.340 29.700 0.008 0.000 0.748 207 E HN 0.668 nan 8.360 nan 0.000 0.449 208 C N 0.454 119.754 119.300 -0.000 0.000 2.413 208 C HA -0.123 4.340 4.460 0.007 0.000 0.277 208 C C 2.826 177.812 174.990 -0.007 0.000 1.265 208 C CA 1.182 60.196 59.018 -0.006 0.000 1.752 208 C CB -0.975 26.759 27.740 -0.010 0.000 1.998 208 C HN 0.520 nan 8.230 nan 0.000 0.489 209 T N 0.799 115.350 114.554 -0.005 0.000 2.777 209 T HA -0.214 4.140 4.350 0.007 0.000 0.266 209 T C 1.807 176.506 174.700 -0.001 0.000 1.040 209 T CA 1.703 63.800 62.100 -0.004 0.000 1.141 209 T CB -0.342 68.524 68.868 -0.003 0.000 0.868 209 T HN 0.641 nan 8.240 nan 0.000 0.444 210 M N 0.721 120.321 119.600 0.001 0.000 2.086 210 M HA -0.043 4.441 4.480 0.007 0.000 0.261 210 M C 1.977 178.280 176.300 0.005 0.000 1.067 210 M CA 1.647 56.950 55.300 0.004 0.000 1.116 210 M CB -0.331 32.272 32.600 0.006 0.000 1.348 210 M HN 0.197 nan 8.290 nan 0.000 0.407 211 L N 0.264 121.489 121.223 0.002 0.000 2.046 211 L HA -0.225 4.119 4.340 0.007 0.000 0.208 211 L C 2.562 179.432 176.870 0.001 0.000 1.077 211 L CA 0.791 55.631 54.840 0.001 0.000 0.747 211 L CB -0.955 41.098 42.059 -0.011 0.000 0.896 211 L HN 0.402 nan 8.230 nan 0.000 0.432 212 L N 0.414 121.635 121.223 -0.003 0.000 2.012 212 L HA -0.216 4.128 4.340 0.007 0.000 0.210 212 L C 2.166 179.039 176.870 0.005 0.000 1.073 212 L CA 1.866 56.705 54.840 -0.002 0.000 0.748 212 L CB -0.796 41.260 42.059 -0.005 0.000 0.891 212 L HN 0.253 nan 8.230 nan 0.000 0.431 213 N N -0.892 117.812 118.700 0.006 0.000 2.381 213 N HA -0.106 4.638 4.740 0.007 0.000 0.182 213 N C 1.697 177.215 175.510 0.014 0.000 1.025 213 N CA 1.208 54.264 53.050 0.009 0.000 0.888 213 N CB -0.281 38.211 38.487 0.008 0.000 0.965 213 N HN 0.450 nan 8.380 nan 0.000 0.438 214 M N -0.827 118.783 119.600 0.016 0.000 2.630 214 M HA 0.064 4.548 4.480 0.007 0.000 0.254 214 M C 0.765 177.081 176.300 0.027 0.000 1.092 214 M CA 0.618 55.931 55.300 0.023 0.000 1.087 214 M CB 0.181 32.797 32.600 0.026 0.000 1.453 214 M HN 0.259 nan 8.290 nan 0.000 0.509 215 G N 0.108 108.922 108.800 0.023 0.000 2.134 215 G HA2 -0.188 3.776 3.960 0.007 0.000 0.209 215 G HA3 -0.188 3.776 3.960 0.007 0.000 0.209 215 G C -0.194 174.722 174.900 0.027 0.000 0.993 215 G CA -0.507 44.608 45.100 0.026 0.000 0.669 215 G HN 0.457 nan 8.290 nan 0.000 0.519 216 C N 0.839 120.151 119.300 0.020 0.000 2.388 216 C HA 0.593 5.057 4.460 0.007 0.000 0.362 216 C C 1.306 176.298 174.990 0.002 0.000 1.266 216 C CA -0.351 58.675 59.018 0.014 0.000 2.028 216 C CB 1.162 28.900 27.740 -0.002 0.000 2.440 216 C HN 0.470 nan 8.230 nan 0.000 0.547 217 D N 0.427 120.830 120.400 0.006 0.000 2.324 217 D HA 0.085 4.729 4.640 0.007 0.000 0.212 217 D C 0.455 176.745 176.300 -0.017 0.000 0.984 217 D CA 1.101 55.100 54.000 -0.001 0.000 0.885 217 D CB 0.574 41.384 40.800 0.017 0.000 0.996 217 D HN 0.548 nan 8.370 nan 0.000 0.505 218 V N -1.616 118.284 119.914 -0.023 0.000 3.114 218 V HA 0.706 4.830 4.120 0.007 0.000 0.308 218 V C -0.758 175.213 176.094 -0.204 0.000 1.168 218 V CA -1.050 61.218 62.300 -0.052 0.000 1.015 218 V CB 2.704 34.552 31.823 0.042 0.000 1.050 218 V HN -0.187 nan 8.190 nan 0.000 0.433 219 V N 1.513 121.288 119.914 -0.231 0.000 2.686 219 V HA 1.013 5.137 4.120 0.007 0.000 0.306 219 V C 0.139 176.058 176.094 -0.292 0.000 1.065 219 V CA 0.874 62.962 62.300 -0.352 0.000 0.894 219 V CB 1.335 33.066 31.823 -0.153 0.000 1.004 219 V HN 1.724 nan 8.190 nan 0.000 0.424 220 G N 4.642 113.162 108.800 -0.466 0.000 2.827 220 G HA2 0.560 4.524 3.960 0.007 0.000 0.296 220 G HA3 0.560 4.524 3.960 0.007 0.000 0.296 220 G C -0.687 174.299 174.900 0.143 0.000 1.362 220 G CA -0.625 44.480 45.100 0.009 0.000 0.809 220 G HN 0.681 nan 8.290 nan 0.000 0.522 221 M N 1.195 120.986 119.600 0.320 0.000 2.692 221 M HA 0.327 4.811 4.480 0.007 0.000 0.372 221 M C 0.402 176.942 176.300 0.400 0.000 1.192 221 M CA -0.321 55.186 55.300 0.344 0.000 0.928 221 M CB 0.862 33.697 32.600 0.392 0.000 1.366 221 M HN 0.564 nan 8.290 nan 0.000 0.517 222 S N -2.424 113.513 115.700 0.394 0.000 2.973 222 S HA 0.714 5.188 4.470 0.007 0.000 0.317 222 S C 0.495 175.136 174.600 0.068 0.000 1.196 222 S CA 0.309 58.638 58.200 0.214 0.000 0.894 222 S CB 1.969 65.291 63.200 0.203 0.000 1.292 222 S HN 0.232 nan 8.310 nan 0.000 0.614 223 T N 0.962 115.465 114.554 -0.084 0.000 13.029 223 T HA -0.233 4.121 4.350 0.007 0.000 0.417 223 T C 1.286 175.836 174.700 -0.250 0.000 1.457 223 T CA 1.491 63.465 62.100 -0.210 0.000 2.388 223 T CB -2.225 66.379 68.868 -0.441 0.000 2.799 223 T HN 0.709 nan 8.240 nan 0.000 0.661 224 I N 2.550 122.934 120.570 -0.309 0.000 2.151 224 I HA -0.152 4.021 4.170 0.007 0.000 0.243 224 I C -0.721 175.045 176.117 -0.586 0.000 1.080 224 I CA 2.232 63.195 61.300 -0.562 0.000 1.339 224 I CB -1.186 36.295 38.000 -0.865 0.000 1.039 224 I HN 0.376 nan 8.210 nan 0.000 0.409 225 P HA -0.149 nan 4.420 nan 0.000 0.216 225 P C 1.240 178.428 177.300 -0.186 0.000 1.153 225 P CA 1.417 64.365 63.100 -0.253 0.000 0.848 225 P CB 0.012 31.665 31.700 -0.079 0.000 0.787 226 E N -0.716 119.383 120.200 -0.168 0.000 2.106 226 E HA -0.097 4.257 4.350 0.007 0.000 0.192 226 E C 2.039 178.560 176.600 -0.132 0.000 0.984 226 E CA 0.742 57.060 56.400 -0.137 0.000 0.806 226 E CB -1.249 28.383 29.700 -0.114 0.000 0.750 226 E HN -0.007 nan 8.360 nan 0.000 0.458 227 V N 0.332 120.152 119.914 -0.157 0.000 2.343 227 V HA -0.236 3.888 4.120 0.007 0.000 0.247 227 V C 2.175 178.194 176.094 -0.126 0.000 1.051 227 V CA 1.337 63.547 62.300 -0.150 0.000 1.036 227 V CB -0.325 31.405 31.823 -0.154 0.000 0.654 227 V HN 0.156 nan 8.190 nan 0.000 0.451 228 V N -0.211 119.623 119.914 -0.133 0.000 2.343 228 V HA -0.232 3.891 4.120 0.007 0.000 0.247 228 V C 2.281 178.365 176.094 -0.017 0.000 1.051 228 V CA 1.755 64.025 62.300 -0.051 0.000 1.036 228 V CB -0.458 31.333 31.823 -0.053 0.000 0.654 228 V HN 0.390 nan 8.190 nan 0.000 0.451 229 I N 0.385 120.917 120.570 -0.063 0.000 2.315 229 I HA -0.167 4.007 4.170 0.007 0.000 0.248 229 I C 2.649 178.760 176.117 -0.009 0.000 1.117 229 I CA 1.789 63.055 61.300 -0.055 0.000 1.404 229 I CB -1.630 36.292 38.000 -0.130 0.000 1.071 229 I HN 0.300 nan 8.210 nan 0.000 0.419 230 A N 0.892 123.687 122.820 -0.042 0.000 1.858 230 A HA -0.185 4.139 4.320 0.007 0.000 0.216 230 A C 2.384 179.960 177.584 -0.012 0.000 1.190 230 A CA 1.215 53.232 52.037 -0.033 0.000 0.617 230 A CB -0.405 18.560 19.000 -0.058 0.000 0.827 230 A HN 0.197 nan 8.150 nan 0.000 0.443 231 R N -0.582 119.904 120.500 -0.024 0.000 2.083 231 R HA -0.151 4.193 4.340 0.007 0.000 0.237 231 R C 2.147 178.470 176.300 0.038 0.000 1.137 231 R CA 1.646 57.737 56.100 -0.015 0.000 0.951 231 R CB -1.435 28.843 30.300 -0.036 0.000 0.851 231 R HN 0.853 nan 8.270 nan 0.000 0.434 232 H N 0.494 119.554 119.070 -0.017 0.000 2.390 232 H HA -0.137 4.423 4.556 0.006 0.000 0.298 232 H C 1.172 176.520 175.328 0.034 0.000 1.106 232 H CA 1.922 57.975 56.048 0.007 0.000 1.297 232 H CB 0.208 29.968 29.762 -0.003 0.000 1.375 232 H HN 0.363 nan 8.280 nan 0.000 0.509 233 C N -0.767 118.548 119.300 0.025 0.000 2.688 233 C HA 0.588 5.052 4.460 0.007 0.000 0.297 233 C C 1.586 176.581 174.990 0.009 0.000 1.308 233 C CA 0.184 59.218 59.018 0.027 0.000 1.726 233 C CB -0.672 27.176 27.740 0.180 0.000 1.982 233 C HN 0.715 nan 8.230 nan 0.000 0.604 234 G N 1.574 110.363 108.800 -0.019 0.000 2.160 234 G HA2 -0.229 3.735 3.960 0.007 0.000 0.251 234 G HA3 -0.229 3.735 3.960 0.007 0.000 0.251 234 G C -0.151 174.742 174.900 -0.010 0.000 1.008 234 G CA 0.323 45.411 45.100 -0.020 0.000 0.724 234 G HN 0.749 nan 8.290 nan 0.000 0.514 235 I N 0.579 121.145 120.570 -0.007 0.000 2.474 235 I HA 0.172 4.346 4.170 0.007 0.000 0.287 235 I C 1.040 177.141 176.117 -0.027 0.000 1.048 235 I CA -0.322 60.971 61.300 -0.011 0.000 1.383 235 I CB 0.910 38.906 38.000 -0.007 0.000 1.412 235 I HN 0.183 nan 8.210 nan 0.000 0.531 236 Q N 4.224 124.009 119.800 -0.025 0.000 2.327 236 Q HA 0.374 4.718 4.340 0.007 0.000 0.254 236 Q C -0.947 175.035 176.000 -0.030 0.000 0.952 236 Q CA -0.349 55.436 55.803 -0.031 0.000 0.884 236 Q CB 1.936 30.660 28.738 -0.022 0.000 1.224 236 Q HN 0.407 nan 8.270 nan 0.000 0.422 237 V N 3.522 123.409 119.914 -0.045 0.000 2.495 237 V HA 0.456 4.580 4.120 0.007 0.000 0.298 237 V C -0.930 175.210 176.094 0.077 0.000 1.031 237 V CA -0.697 61.582 62.300 -0.035 0.000 0.871 237 V CB 1.210 32.934 31.823 -0.166 0.000 0.988 237 V HN 0.632 nan 8.190 nan 0.000 0.432 238 F N 4.031 123.941 119.950 -0.067 0.000 2.507 238 F HA 0.854 5.383 4.527 0.004 0.000 0.325 238 F C -0.081 175.701 175.800 -0.030 0.000 1.116 238 F CA -0.351 57.607 58.000 -0.068 0.000 0.930 238 F CB 1.482 40.341 39.000 -0.235 0.000 1.146 238 F HN 0.608 nan 8.300 nan 0.000 0.447 239 A N 5.064 127.423 122.820 -0.768 0.000 2.486 239 A HA 0.804 5.128 4.320 0.007 0.000 0.300 239 A C -2.064 175.092 177.584 -0.714 0.000 1.048 239 A CA -0.675 51.031 52.037 -0.552 0.000 0.696 239 A CB 1.702 20.639 19.000 -0.105 0.000 1.278 239 A HN 0.689 nan 8.150 nan 0.000 0.405 240 V N 1.004 120.677 119.914 -0.402 0.000 2.686 240 V HA 0.527 4.651 4.120 0.007 0.000 0.306 240 V C 0.097 176.235 176.094 0.074 0.000 1.065 240 V CA -0.668 61.554 62.300 -0.130 0.000 0.894 240 V CB 1.997 33.842 31.823 0.036 0.000 1.004 240 V HN 0.848 nan 8.190 nan 0.000 0.424 241 S N 4.205 119.997 115.700 0.153 0.000 2.475 241 S HA 0.540 5.014 4.470 0.007 0.000 0.281 241 S C -0.353 174.429 174.600 0.304 0.000 1.198 241 S CA -0.318 58.018 58.200 0.226 0.000 1.063 241 S CB 1.035 64.395 63.200 0.267 0.000 0.972 241 S HN 0.618 nan 8.310 nan 0.000 0.486 242 L N 5.773 127.167 121.223 0.285 0.000 2.313 242 L HA 0.347 4.691 4.340 0.007 0.000 0.282 242 L C -0.450 176.481 176.870 0.102 0.000 1.092 242 L CA -0.016 54.955 54.840 0.218 0.000 0.831 242 L CB 0.557 42.735 42.059 0.198 0.000 1.159 242 L HN 0.420 nan 8.230 nan 0.000 0.442 243 V N 5.626 125.555 119.914 0.025 0.000 2.377 243 V HA 0.062 4.186 4.120 0.007 0.000 0.254 243 V C 1.340 177.415 176.094 -0.032 0.000 1.060 243 V CA 0.740 63.036 62.300 -0.006 0.000 1.068 243 V CB -0.256 31.537 31.823 -0.050 0.000 1.113 243 V HN 1.008 nan 8.190 nan 0.000 0.484 244 T N 0.909 115.460 114.554 -0.004 0.000 3.086 244 T HA 0.176 4.530 4.350 0.007 0.000 0.250 244 T C 0.367 175.036 174.700 -0.052 0.000 1.074 244 T CA 0.086 62.173 62.100 -0.021 0.000 0.988 244 T CB -0.478 68.398 68.868 0.014 0.000 0.988 244 T HN 0.801 nan 8.240 nan 0.000 0.530 245 N N -0.348 118.316 118.700 -0.060 0.000 2.710 245 N HA 0.353 5.097 4.740 0.007 0.000 0.257 245 N C -1.659 173.803 175.510 -0.081 0.000 1.140 245 N CA -1.042 51.953 53.050 -0.092 0.000 0.953 245 N CB 0.707 39.103 38.487 -0.152 0.000 1.664 245 N HN -0.155 nan 8.380 nan 0.000 0.497 246 I N 1.846 122.367 120.570 -0.081 0.000 2.396 246 I HA 0.187 4.361 4.170 0.007 0.000 0.289 246 I C 0.394 176.468 176.117 -0.072 0.000 1.056 246 I CA -0.146 61.112 61.300 -0.070 0.000 1.365 246 I CB 0.505 38.468 38.000 -0.062 0.000 1.407 246 I HN 0.647 nan 8.210 nan 0.000 0.509 247 S N 5.620 121.283 115.700 -0.061 0.000 2.549 247 S HA 0.189 4.663 4.470 0.007 0.000 0.286 247 S C 0.235 174.805 174.600 -0.049 0.000 1.314 247 S CA -0.562 57.605 58.200 -0.055 0.000 1.062 247 S CB 0.852 64.028 63.200 -0.040 0.000 0.865 247 S HN 0.352 nan 8.310 nan 0.000 0.498 248 V N 5.336 125.221 119.914 -0.048 0.000 2.368 248 V HA 0.162 4.286 4.120 0.007 0.000 0.266 248 V C 0.885 176.964 176.094 -0.025 0.000 1.045 248 V CA -0.157 62.120 62.300 -0.038 0.000 0.899 248 V CB 0.486 32.284 31.823 -0.043 0.000 1.006 248 V HN 0.833 nan 8.190 nan 0.000 0.470 249 L N 1.888 123.098 121.223 -0.022 0.000 2.477 249 L HA 0.280 4.624 4.340 0.007 0.000 0.220 249 L C 0.722 177.585 176.870 -0.012 0.000 1.106 249 L CA 0.247 55.078 54.840 -0.015 0.000 0.851 249 L CB 0.075 42.125 42.059 -0.014 0.000 0.994 249 L HN 0.588 nan 8.230 nan 0.000 0.462 250 D N 0.453 120.845 120.400 -0.015 0.000 2.347 250 D HA 0.069 4.713 4.640 0.007 0.000 0.235 250 D C 0.803 177.096 176.300 -0.012 0.000 1.149 250 D CA -0.032 53.961 54.000 -0.012 0.000 0.850 250 D CB 2.071 42.863 40.800 -0.013 0.000 1.061 250 D HN -0.196 nan 8.370 nan 0.000 0.487 251 V N 3.877 123.785 119.914 -0.009 0.000 2.759 251 V HA -0.134 3.990 4.120 0.007 0.000 0.256 251 V C 1.330 177.419 176.094 -0.008 0.000 1.080 251 V CA 1.668 63.964 62.300 -0.008 0.000 1.101 251 V CB -0.237 31.582 31.823 -0.005 0.000 0.698 251 V HN 0.485 nan 8.190 nan 0.000 0.477 252 E N 0.185 120.380 120.200 -0.009 0.000 2.489 252 E HA 0.111 4.465 4.350 0.007 0.000 0.193 252 E C 1.032 177.626 176.600 -0.011 0.000 1.057 252 E CA 0.166 56.561 56.400 -0.009 0.000 0.866 252 E CB 0.109 29.805 29.700 -0.008 0.000 0.916 252 E HN 0.506 nan 8.360 nan 0.000 0.500 253 S N 0.349 116.041 115.700 -0.013 0.000 2.580 253 S HA 0.006 4.480 4.470 0.007 0.000 0.274 253 S C 0.530 175.120 174.600 -0.018 0.000 1.329 253 S CA -0.559 57.631 58.200 -0.017 0.000 1.036 253 S CB 0.688 63.875 63.200 -0.020 0.000 0.919 253 S HN -0.003 nan 8.310 nan 0.000 0.515 254 D N 1.977 122.366 120.400 -0.019 0.000 2.323 254 D HA 0.119 4.763 4.640 0.007 0.000 0.209 254 D C 0.091 176.376 176.300 -0.026 0.000 0.973 254 D CA 0.297 54.286 54.000 -0.019 0.000 0.874 254 D CB -0.132 40.657 40.800 -0.017 0.000 0.930 254 D HN 0.305 nan 8.370 nan 0.000 0.521 255 L N 1.602 122.807 121.223 -0.030 0.000 2.525 255 L HA 0.075 4.419 4.340 0.007 0.000 0.278 255 L C 0.675 177.516 176.870 -0.048 0.000 1.218 255 L CA 0.660 55.475 54.840 -0.041 0.000 0.878 255 L CB -0.065 41.968 42.059 -0.043 0.000 1.127 255 L HN 0.040 nan 8.230 nan 0.000 0.492 256 K N 2.645 123.007 120.400 -0.063 0.000 2.536 256 K HA 0.772 5.096 4.320 0.007 0.000 0.269 256 K C -2.878 173.640 176.600 -0.137 0.000 0.965 256 K CA -1.836 54.403 56.287 -0.080 0.000 0.860 256 K CB 0.876 33.346 32.500 -0.050 0.000 1.423 256 K HN 0.154 nan 8.250 nan 0.000 0.438 257 P HA 0.191 nan 4.420 nan 0.000 0.275 257 P C -1.458 175.641 177.300 -0.334 0.000 1.227 257 P CA -0.360 62.475 63.100 -0.442 0.000 0.781 257 P CB 0.447 31.575 31.700 -0.953 0.000 0.906 258 N N -0.141 118.402 118.700 -0.262 0.000 2.430 258 N HA 0.123 4.867 4.740 0.007 0.000 0.290 258 N C 0.783 176.304 175.510 0.017 0.000 1.063 258 N CA -0.481 52.532 53.050 -0.063 0.000 0.883 258 N CB 0.735 39.197 38.487 -0.041 0.000 1.465 258 N HN 0.374 nan 8.380 nan 0.000 0.493 259 H N 2.497 121.632 119.070 0.107 0.000 2.352 259 H HA -0.068 4.492 4.556 0.006 0.000 0.299 259 H C 1.019 176.379 175.328 0.053 0.000 1.097 259 H CA 1.989 58.126 56.048 0.148 0.000 1.311 259 H CB 0.491 30.342 29.762 0.150 0.000 1.377 259 H HN 0.603 nan 8.280 nan 0.000 0.504 260 E N 0.643 120.809 120.200 -0.056 0.000 2.118 260 E HA -0.163 4.191 4.350 0.007 0.000 0.195 260 E C 2.141 178.666 176.600 -0.124 0.000 0.992 260 E CA 1.249 57.578 56.400 -0.118 0.000 0.804 260 E CB -0.129 29.550 29.700 -0.035 0.000 0.741 260 E HN 0.727 nan 8.360 nan 0.000 0.458 261 E N 0.212 120.358 120.200 -0.091 0.000 2.107 261 E HA -0.081 4.273 4.350 0.007 0.000 0.191 261 E C 2.222 178.761 176.600 -0.101 0.000 0.982 261 E CA 0.666 57.013 56.400 -0.088 0.000 0.809 261 E CB 0.107 29.759 29.700 -0.080 0.000 0.756 261 E HN 0.023 nan 8.360 nan 0.000 0.459 262 V N 1.703 121.548 119.914 -0.115 0.000 2.295 262 V HA -0.259 3.865 4.120 0.007 0.000 0.246 262 V C 2.290 178.318 176.094 -0.110 0.000 1.049 262 V CA 1.488 63.737 62.300 -0.084 0.000 1.024 262 V CB -0.415 31.419 31.823 0.018 0.000 0.648 262 V HN 0.261 nan 8.190 nan 0.000 0.447 263 L N -0.019 121.070 121.223 -0.223 0.000 2.017 263 L HA -0.139 4.205 4.340 0.007 0.000 0.208 263 L C 2.794 179.605 176.870 -0.099 0.000 1.073 263 L CA 1.580 56.313 54.840 -0.178 0.000 0.745 263 L CB -0.979 40.926 42.059 -0.256 0.000 0.894 263 L HN 0.351 nan 8.230 nan 0.000 0.432 264 A N -0.027 122.734 122.820 -0.098 0.000 1.892 264 A HA -0.242 4.082 4.320 0.007 0.000 0.218 264 A C 2.382 179.934 177.584 -0.054 0.000 1.188 264 A CA 2.634 54.631 52.037 -0.066 0.000 0.631 264 A CB -1.090 17.872 19.000 -0.062 0.000 0.822 264 A HN 0.409 nan 8.150 nan 0.000 0.447 265 T N -0.398 114.121 114.554 -0.059 0.000 2.746 265 T HA -0.022 4.332 4.350 0.007 0.000 0.267 265 T C 1.941 176.617 174.700 -0.040 0.000 1.039 265 T CA 1.455 63.523 62.100 -0.054 0.000 1.142 265 T CB -0.631 68.201 68.868 -0.060 0.000 0.866 265 T HN 0.611 nan 8.240 nan 0.000 0.444 266 G N 1.214 109.999 108.800 -0.026 0.000 2.433 266 G HA2 -0.050 3.914 3.960 0.007 0.000 0.216 266 G HA3 -0.050 3.914 3.960 0.007 0.000 0.216 266 G C 1.875 176.776 174.900 0.002 0.000 1.186 266 G CA 0.884 45.985 45.100 0.003 0.000 0.779 266 G HN 0.564 nan 8.290 nan 0.000 0.543 267 A N 0.295 123.106 122.820 -0.014 0.000 1.908 267 A HA -0.170 4.154 4.320 0.007 0.000 0.218 267 A C 2.322 179.899 177.584 -0.012 0.000 1.181 267 A CA 2.386 54.415 52.037 -0.013 0.000 0.627 267 A CB -0.556 18.431 19.000 -0.022 0.000 0.818 267 A HN 0.436 nan 8.150 nan 0.000 0.445 268 Q N -0.681 119.107 119.800 -0.020 0.000 2.135 268 Q HA -0.140 4.204 4.340 0.007 0.000 0.204 268 Q C 1.964 177.956 176.000 -0.014 0.000 0.981 268 Q CA 1.665 57.454 55.803 -0.023 0.000 0.856 268 Q CB -0.075 28.642 28.738 -0.035 0.000 0.902 268 Q HN 0.468 nan 8.270 nan 0.000 0.425 269 R N -0.861 119.637 120.500 -0.004 0.000 2.300 269 R HA 0.261 4.605 4.340 0.007 0.000 0.199 269 R C 1.761 178.119 176.300 0.096 0.000 0.920 269 R CA 0.693 56.813 56.100 0.033 0.000 1.046 269 R CB -0.257 30.041 30.300 -0.003 0.000 0.984 269 R HN 0.341 nan 8.270 nan 0.000 0.493 270 A N 1.256 124.105 122.820 0.049 0.000 1.908 270 A HA -0.224 4.100 4.320 0.007 0.000 0.218 270 A C 2.086 179.681 177.584 0.018 0.000 1.181 270 A CA 1.673 53.729 52.037 0.030 0.000 0.627 270 A CB -0.337 18.663 19.000 0.000 0.000 0.818 270 A HN 0.375 nan 8.150 nan 0.000 0.445 271 E N -0.728 119.480 120.200 0.013 0.000 2.051 271 E HA -0.199 4.155 4.350 0.007 0.000 0.192 271 E C 1.932 178.533 176.600 0.001 0.000 0.991 271 E CA 1.346 57.748 56.400 0.004 0.000 0.799 271 E CB -0.194 29.505 29.700 -0.001 0.000 0.748 271 E HN 0.451 nan 8.360 nan 0.000 0.449 272 L N 0.902 122.124 121.223 -0.002 0.000 2.046 272 L HA -0.148 4.196 4.340 0.007 0.000 0.208 272 L C 2.406 179.248 176.870 -0.045 0.000 1.077 272 L CA 1.998 56.789 54.840 -0.083 0.000 0.747 272 L CB -0.597 41.413 42.059 -0.081 0.000 0.896 272 L HN 0.283 nan 8.230 nan 0.000 0.432 273 M N -1.123 118.534 119.600 0.095 0.000 2.117 273 M HA -0.248 4.236 4.480 0.007 0.000 0.262 273 M C 2.339 178.654 176.300 0.026 0.000 1.065 273 M CA 2.055 57.395 55.300 0.066 0.000 1.114 273 M CB -0.287 32.365 32.600 0.087 0.000 1.361 273 M HN 0.540 nan 8.290 nan 0.000 0.408 274 Q N -0.685 119.104 119.800 -0.019 0.000 2.030 274 Q HA -0.222 4.122 4.340 0.007 0.000 0.204 274 Q C 2.053 178.122 176.000 0.115 0.000 0.986 274 Q CA 2.302 58.107 55.803 0.003 0.000 0.843 274 Q CB -0.359 28.375 28.738 -0.007 0.000 0.904 274 Q HN 0.603 nan 8.270 nan 0.000 0.420 275 S N -0.215 115.546 115.700 0.101 0.000 2.359 275 S HA -0.206 4.268 4.470 0.007 0.000 0.223 275 S C 1.454 176.221 174.600 0.278 0.000 1.039 275 S CA 1.562 59.844 58.200 0.136 0.000 1.042 275 S CB -0.723 62.517 63.200 0.066 0.000 0.915 275 S HN 0.686 nan 8.310 nan 0.000 0.439 276 W N 1.315 122.667 121.300 0.086 0.000 2.317 276 W HA -0.123 4.538 4.660 0.001 0.000 0.318 276 W C 1.833 178.493 176.519 0.236 0.000 1.227 276 W CA 1.307 58.792 57.345 0.234 0.000 1.269 276 W CB -1.383 28.184 29.460 0.179 0.000 1.155 276 W HN 0.380 nan 8.180 nan 0.000 0.484 277 F N 1.005 120.972 119.950 0.027 0.000 2.161 277 F HA -0.213 4.319 4.527 0.009 0.000 0.300 277 F C 2.392 178.154 175.800 -0.063 0.000 1.089 277 F CA 2.196 60.123 58.000 -0.123 0.000 1.282 277 F CB -1.130 37.832 39.000 -0.064 0.000 1.010 277 F HN 0.032 nan 8.300 nan 0.000 0.485 278 E N -0.180 120.138 120.200 0.197 0.000 2.072 278 E HA -0.185 4.169 4.350 0.007 0.000 0.191 278 E C 2.114 178.760 176.600 0.077 0.000 0.985 278 E CA 1.129 57.596 56.400 0.111 0.000 0.801 278 E CB -0.171 29.593 29.700 0.108 0.000 0.750 278 E HN 0.392 nan 8.360 nan 0.000 0.452 279 K N 0.530 121.007 120.400 0.128 0.000 2.148 279 K HA -0.065 4.258 4.320 0.007 0.000 0.204 279 K C 2.182 178.806 176.600 0.039 0.000 1.050 279 K CA 0.755 57.110 56.287 0.113 0.000 0.942 279 K CB -0.056 32.563 32.500 0.198 0.000 0.724 279 K HN 0.131 nan 8.250 nan 0.000 0.446 280 I N 1.407 121.960 120.570 -0.027 0.000 2.099 280 I HA -0.317 3.857 4.170 0.007 0.000 0.239 280 I C 2.338 178.349 176.117 -0.178 0.000 1.066 280 I CA 1.471 62.650 61.300 -0.202 0.000 1.324 280 I CB -0.358 37.322 38.000 -0.534 0.000 1.037 280 I HN 0.097 nan 8.210 nan 0.000 0.401 281 I N 0.468 120.944 120.570 -0.155 0.000 2.248 281 I HA -0.329 3.845 4.170 0.007 0.000 0.248 281 I C 2.594 178.674 176.117 -0.061 0.000 1.107 281 I CA 1.504 62.739 61.300 -0.109 0.000 1.373 281 I CB -0.506 37.458 38.000 -0.061 0.000 1.055 281 I HN 0.371 nan 8.210 nan 0.000 0.418 282 E N 1.450 121.631 120.200 -0.033 0.000 2.153 282 E HA -0.222 4.132 4.350 0.007 0.000 0.194 282 E C 1.725 178.310 176.600 -0.025 0.000 0.988 282 E CA 1.166 57.558 56.400 -0.014 0.000 0.811 282 E CB 0.163 29.868 29.700 0.009 0.000 0.746 282 E HN 0.443 nan 8.360 nan 0.000 0.466 283 K N 0.136 120.511 120.400 -0.042 0.000 2.374 283 K HA 0.173 4.496 4.320 0.007 0.000 0.196 283 K C 0.161 176.724 176.600 -0.062 0.000 1.023 283 K CA -0.267 55.993 56.287 -0.044 0.000 1.103 283 K CB 0.361 32.837 32.500 -0.040 0.000 0.848 283 K HN 0.148 nan 8.250 nan 0.000 0.528 284 L N 3.445 124.620 121.223 -0.079 0.000 2.559 284 L HA 0.017 4.360 4.340 0.007 0.000 0.274 284 L C -2.063 174.776 176.870 -0.052 0.000 1.205 284 L CA -1.526 53.266 54.840 -0.081 0.000 0.907 284 L CB -0.322 41.684 42.059 -0.089 0.000 1.153 284 L HN -0.149 nan 8.230 nan 0.000 0.490 285 P HA 0.038 nan 4.420 nan 0.000 0.265 285 P C -1.153 176.130 177.300 -0.027 0.000 1.187 285 P CA 0.037 63.118 63.100 -0.032 0.000 0.766 285 P CB 0.373 32.055 31.700 -0.030 0.000 0.820 286 K N 0.871 121.259 120.400 -0.020 0.000 2.422 286 K HA 0.596 4.920 4.320 0.007 0.000 0.251 286 K C -0.960 175.634 176.600 -0.010 0.000 0.933 286 K CA -0.974 55.305 56.287 -0.014 0.000 0.798 286 K CB 2.021 34.514 32.500 -0.012 0.000 1.238 286 K HN 0.142 nan 8.250 nan 0.000 0.428 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.644 4.640 0.007 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683