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 1cml_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSVSEIRKA QRAEGPATIL AIGTANPANC VEQSTYPDFY FKITNSEHKT DATA SEQUENCE ELKEKFQRMC DKSMIKRRYM YLTEEILKEN PNVCEYMAPS LDARQDMVVV DATA SEQUENCE EVPRLGKEAA VKAIKEWGQP KSKITHLIVC TTSGVDMPGA DYQLTKLLGL DATA SEQUENCE RPYVKRYMMY QQGAFAGGTV LRLAKDLAEN NKGARVLVVC SEVTAVTFRG DATA SEQUENCE PSDTHLDSLV GQALFGDGAA ALIVGSDPVP EIEKPIFEMV WTAQTIAPDS DATA SEQUENCE EGAIDGHLRE AGLTFHLLKD VPGIVSKNIT KALVEAFEPL GISDYNSIFW DATA SEQUENCE IAHPGGPAIL DQVEQKLALK PEKMNATREV LSEYGNMSSA CVLFILDEMR DATA SEQUENCE KKSTQNGLKT TGEGLEWGVL FGFGPGLTIE TVVLRSVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 3.054 122.968 119.914 0.001 0.000 2.637 2 V HA 0.242 4.363 4.120 0.001 0.000 0.296 2 V C 0.468 176.563 176.094 0.002 0.000 1.046 2 V CA 0.189 62.490 62.300 0.001 0.000 1.066 2 V CB 1.087 32.910 31.823 0.001 0.000 0.968 2 V HN 0.494 nan 8.190 nan 0.000 0.483 3 S N 3.838 119.540 115.700 0.002 0.000 2.422 3 S HA 0.269 4.739 4.470 0.001 0.000 0.298 3 S C 0.758 175.360 174.600 0.004 0.000 1.118 3 S CA -0.725 57.477 58.200 0.003 0.000 1.083 3 S CB 1.332 64.534 63.200 0.003 0.000 0.971 3 S HN 0.460 nan 8.310 nan 0.000 0.478 4 V N 5.344 125.261 119.914 0.004 0.000 2.548 4 V HA -0.096 4.024 4.120 0.001 0.000 0.249 4 V C 2.607 178.705 176.094 0.006 0.000 1.055 4 V CA 1.982 64.285 62.300 0.005 0.000 1.065 4 V CB -0.857 30.970 31.823 0.006 0.000 0.681 4 V HN 0.998 nan 8.190 nan 0.000 0.462 5 S N 0.277 115.980 115.700 0.006 0.000 2.382 5 S HA -0.256 4.214 4.470 0.001 0.000 0.228 5 S C 1.781 176.385 174.600 0.007 0.000 1.027 5 S CA 1.676 59.880 58.200 0.006 0.000 0.991 5 S CB -0.451 62.752 63.200 0.005 0.000 0.823 5 S HN 0.710 nan 8.310 nan 0.000 0.469 6 E N 1.060 121.264 120.200 0.006 0.000 2.106 6 E HA 0.007 4.357 4.350 0.001 0.000 0.192 6 E C 2.040 178.645 176.600 0.007 0.000 0.984 6 E CA 1.256 57.660 56.400 0.006 0.000 0.806 6 E CB -0.343 29.360 29.700 0.005 0.000 0.750 6 E HN 0.585 nan 8.360 nan 0.000 0.458 7 I N 0.631 121.205 120.570 0.007 0.000 2.202 7 I HA -0.250 3.920 4.170 0.001 0.000 0.242 7 I C 2.615 178.738 176.117 0.011 0.000 1.091 7 I CA 0.872 62.177 61.300 0.008 0.000 1.368 7 I CB -0.112 37.892 38.000 0.007 0.000 1.058 7 I HN -0.017 nan 8.210 nan 0.000 0.410 8 R N 1.600 122.106 120.500 0.011 0.000 2.091 8 R HA -0.229 4.111 4.340 0.001 0.000 0.238 8 R C 2.173 178.481 176.300 0.012 0.000 1.136 8 R CA 1.803 57.910 56.100 0.012 0.000 0.959 8 R CB -0.312 29.994 30.300 0.011 0.000 0.856 8 R HN 0.124 nan 8.270 nan 0.000 0.437 9 K N -0.499 119.907 120.400 0.011 0.000 2.057 9 K HA -0.016 4.305 4.320 0.001 0.000 0.207 9 K C 1.746 178.353 176.600 0.012 0.000 1.049 9 K CA 1.583 57.877 56.287 0.011 0.000 0.931 9 K CB -0.290 32.215 32.500 0.009 0.000 0.714 9 K HN 0.254 nan 8.250 nan 0.000 0.440 10 A N 0.216 123.043 122.820 0.012 0.000 2.014 10 A HA -0.124 4.197 4.320 0.001 0.000 0.218 10 A C 2.025 179.619 177.584 0.017 0.000 1.163 10 A CA 1.312 53.357 52.037 0.013 0.000 0.652 10 A CB -0.381 18.625 19.000 0.011 0.000 0.808 10 A HN 0.522 nan 8.150 nan 0.000 0.449 11 Q N -0.087 119.725 119.800 0.019 0.000 2.331 11 Q HA -0.039 4.301 4.340 0.001 0.000 0.203 11 Q C 0.944 176.961 176.000 0.029 0.000 0.944 11 Q CA 0.080 55.898 55.803 0.025 0.000 0.892 11 Q CB 0.077 28.831 28.738 0.026 0.000 0.983 11 Q HN 0.798 nan 8.270 nan 0.000 0.482 12 R N -0.520 119.993 120.500 0.022 0.000 2.532 12 R HA 0.647 4.988 4.340 0.001 0.000 0.272 12 R C -0.589 175.721 176.300 0.017 0.000 1.032 12 R CA -0.122 55.989 56.100 0.018 0.000 1.089 12 R CB 0.864 31.172 30.300 0.012 0.000 1.098 12 R HN -0.050 nan 8.270 nan 0.000 0.526 13 A N 0.730 123.556 122.820 0.011 0.000 2.246 13 A HA 0.176 4.496 4.320 0.001 0.000 0.291 13 A C 0.437 178.027 177.584 0.009 0.000 1.103 13 A CA -0.511 51.532 52.037 0.011 0.000 0.844 13 A CB 0.832 19.834 19.000 0.003 0.000 1.136 13 A HN 0.932 nan 8.150 nan 0.000 0.500 14 E N -0.152 120.054 120.200 0.011 0.000 2.121 14 E HA 0.181 4.531 4.350 0.001 0.000 0.194 14 E C 1.178 177.786 176.600 0.012 0.000 0.940 14 E CA 1.031 57.439 56.400 0.012 0.000 0.884 14 E CB -0.435 29.274 29.700 0.014 0.000 0.874 14 E HN 0.771 nan 8.360 nan 0.000 0.471 15 G N 1.714 110.521 108.800 0.012 0.000 2.543 15 G HA2 0.371 4.331 3.960 0.001 0.000 0.290 15 G HA3 0.371 4.331 3.960 0.001 0.000 0.290 15 G C -2.414 172.493 174.900 0.011 0.000 1.310 15 G CA -0.941 44.168 45.100 0.015 0.000 1.025 15 G HN 0.074 nan 8.290 nan 0.000 0.502 16 P HA 0.286 nan 4.420 nan 0.000 0.271 16 P C -0.113 177.189 177.300 0.003 0.000 1.216 16 P CA -0.045 63.065 63.100 0.018 0.000 0.776 16 P CB 0.965 32.686 31.700 0.036 0.000 0.881 17 A N 3.600 126.413 122.820 -0.012 0.000 2.546 17 A HA 0.303 4.623 4.320 0.001 0.000 0.243 17 A C 0.378 177.955 177.584 -0.012 0.000 1.063 17 A CA 0.712 52.730 52.037 -0.031 0.000 0.757 17 A CB -0.740 18.226 19.000 -0.058 0.000 0.991 17 A HN 0.536 nan 8.150 nan 0.000 0.503 18 T N 3.181 117.725 114.554 -0.017 0.000 2.861 18 T HA 0.481 4.831 4.350 0.001 0.000 0.287 18 T C -0.029 174.664 174.700 -0.013 0.000 1.003 18 T CA -0.222 61.880 62.100 0.002 0.000 0.977 18 T CB 1.001 69.871 68.868 0.003 0.000 0.996 18 T HN 0.466 nan 8.240 nan 0.000 0.448 19 I N 3.626 124.212 120.570 0.026 0.000 2.396 19 I HA 0.169 4.339 4.170 0.001 0.000 0.289 19 I C 0.744 176.854 176.117 -0.011 0.000 1.056 19 I CA -0.024 61.284 61.300 0.012 0.000 1.365 19 I CB 0.683 38.747 38.000 0.107 0.000 1.407 19 I HN 0.560 nan 8.210 nan 0.000 0.509 20 L N 6.703 127.891 121.223 -0.059 0.000 2.664 20 L HA 0.511 4.851 4.340 0.001 0.000 0.233 20 L C 0.472 177.345 176.870 0.004 0.000 1.113 20 L CA 0.005 54.834 54.840 -0.020 0.000 0.896 20 L CB 0.179 42.228 42.059 -0.017 0.000 1.163 20 L HN 0.726 nan 8.230 nan 0.000 0.497 21 A N 0.691 123.485 122.820 -0.044 0.000 2.583 21 A HA 0.715 5.035 4.320 0.001 0.000 0.298 21 A C -1.449 176.106 177.584 -0.049 0.000 1.055 21 A CA -0.353 51.672 52.037 -0.019 0.000 0.714 21 A CB 1.038 20.054 19.000 0.026 0.000 1.277 21 A HN 0.037 nan 8.150 nan 0.000 0.406 22 I N 1.091 121.636 120.570 -0.042 0.000 2.582 22 I HA 0.703 4.873 4.170 0.001 0.000 0.292 22 I C 0.404 176.462 176.117 -0.099 0.000 1.066 22 I CA -0.617 60.640 61.300 -0.071 0.000 1.053 22 I CB 2.680 40.650 38.000 -0.050 0.000 1.241 22 I HN 0.897 nan 8.210 nan 0.000 0.421 23 G N 2.600 111.316 108.800 -0.141 0.000 2.682 23 G HA2 0.732 4.692 3.960 0.001 0.000 0.300 23 G HA3 0.732 4.692 3.960 0.001 0.000 0.300 23 G C -0.947 173.793 174.900 -0.266 0.000 1.391 23 G CA -0.480 44.523 45.100 -0.161 0.000 0.990 23 G HN 0.597 nan 8.290 nan 0.000 0.501 24 T N -1.791 112.559 114.554 -0.340 0.000 2.907 24 T HA 0.920 5.270 4.350 0.001 0.000 0.290 24 T C -0.305 174.239 174.700 -0.259 0.000 1.066 24 T CA -0.385 61.403 62.100 -0.519 0.000 1.012 24 T CB 2.173 70.296 68.868 -1.242 0.000 1.184 24 T HN 2.008 nan 8.240 nan 0.000 0.522 25 A N 1.199 123.935 122.820 -0.141 0.000 2.604 25 A HA 0.826 5.146 4.320 0.001 0.000 0.295 25 A C -1.571 176.058 177.584 0.076 0.000 1.067 25 A CA -1.105 50.917 52.037 -0.024 0.000 0.683 25 A CB 1.298 20.288 19.000 -0.018 0.000 1.281 25 A HN 0.928 nan 8.150 nan 0.000 0.407 26 N N 0.223 118.934 118.700 0.018 0.000 2.416 26 N HA 0.698 5.439 4.740 0.001 0.000 0.276 26 N C -3.178 172.358 175.510 0.044 0.000 1.261 26 N CA -1.242 51.825 53.050 0.028 0.000 0.790 26 N CB 1.788 40.198 38.487 -0.129 0.000 1.554 26 N HN 0.388 nan 8.380 nan 0.000 0.481 27 P HA 0.058 nan 4.420 nan 0.000 0.268 27 P C -0.054 177.355 177.300 0.182 0.000 1.208 27 P CA -0.097 63.103 63.100 0.167 0.000 0.777 27 P CB 0.542 32.374 31.700 0.220 0.000 0.875 28 A N 2.355 125.256 122.820 0.136 0.000 2.067 28 A HA -0.116 4.205 4.320 0.001 0.000 0.219 28 A C 1.169 178.863 177.584 0.184 0.000 1.158 28 A CA 0.868 52.990 52.037 0.142 0.000 0.661 28 A CB -0.993 18.054 19.000 0.078 0.000 0.801 28 A HN 0.617 nan 8.150 nan 0.000 0.452 29 N N 0.213 118.997 118.700 0.141 0.000 2.399 29 N HA 0.120 4.861 4.740 0.001 0.000 0.259 29 N C -0.807 174.729 175.510 0.043 0.000 1.160 29 N CA -0.134 52.955 53.050 0.065 0.000 0.946 29 N CB 0.014 38.503 38.487 0.003 0.000 1.156 29 N HN 0.244 nan 8.380 nan 0.000 0.489 30 C N 5.201 124.481 119.300 -0.033 0.000 2.303 30 C HA 0.502 4.963 4.460 0.001 0.000 0.341 30 C C -0.283 174.551 174.990 -0.260 0.000 1.244 30 C CA -0.595 58.249 59.018 -0.290 0.000 1.765 30 C CB -1.133 26.471 27.740 -0.227 0.000 2.379 30 C HN 0.477 nan 8.230 nan 0.000 0.530 31 V N 7.957 127.684 119.914 -0.311 0.000 2.328 31 V HA 0.275 4.396 4.120 0.001 0.000 0.278 31 V C 0.215 176.183 176.094 -0.210 0.000 1.021 31 V CA -0.293 61.871 62.300 -0.228 0.000 0.838 31 V CB 0.955 32.654 31.823 -0.206 0.000 0.999 31 V HN 0.880 nan 8.190 nan 0.000 0.447 32 E N 2.870 122.991 120.200 -0.132 0.000 2.415 32 E HA 0.036 4.386 4.350 0.001 0.000 0.262 32 E C 0.601 177.180 176.600 -0.036 0.000 1.038 32 E CA -0.107 56.237 56.400 -0.093 0.000 0.921 32 E CB 0.917 30.587 29.700 -0.049 0.000 0.950 32 E HN 0.617 nan 8.360 nan 0.000 0.438 33 Q N 1.706 121.473 119.800 -0.055 0.000 2.212 33 Q HA -0.122 4.218 4.340 0.001 0.000 0.199 33 Q C 1.858 177.887 176.000 0.048 0.000 0.950 33 Q CA 1.597 57.391 55.803 -0.015 0.000 0.863 33 Q CB 0.052 28.745 28.738 -0.074 0.000 0.944 33 Q HN 0.647 nan 8.270 nan 0.000 0.465 34 S N -0.980 114.733 115.700 0.020 0.000 2.383 34 S HA -0.177 4.293 4.470 0.001 0.000 0.229 34 S C 1.838 176.479 174.600 0.069 0.000 1.030 34 S CA 1.600 59.817 58.200 0.027 0.000 1.002 34 S CB -0.981 62.224 63.200 0.010 0.000 0.829 34 S HN 0.543 nan 8.310 nan 0.000 0.467 35 T N -3.288 111.329 114.554 0.105 0.000 3.069 35 T HA 0.257 4.607 4.350 0.001 0.000 0.252 35 T C 1.209 176.063 174.700 0.256 0.000 1.053 35 T CA -0.227 61.960 62.100 0.145 0.000 0.964 35 T CB -0.490 68.446 68.868 0.113 0.000 1.005 35 T HN 0.347 nan 8.240 nan 0.000 0.532 36 Y N 3.244 123.636 120.300 0.153 0.000 2.200 36 Y HA 0.127 4.678 4.550 0.001 0.000 0.290 36 Y C -1.008 175.186 175.900 0.489 0.000 1.137 36 Y CA 0.637 58.918 58.100 0.301 0.000 1.163 36 Y CB -1.031 37.558 38.460 0.214 0.000 0.988 36 Y HN 0.213 nan 8.280 nan 0.000 0.518 37 P HA -0.154 nan 4.420 nan 0.000 0.215 37 P C 1.209 178.730 177.300 0.369 0.000 1.157 37 P CA 2.269 65.663 63.100 0.491 0.000 0.874 37 P CB 0.066 31.912 31.700 0.243 0.000 0.790 38 D N -1.734 118.806 120.400 0.233 0.000 2.097 38 D HA -0.151 4.490 4.640 0.001 0.000 0.195 38 D C 1.713 178.130 176.300 0.194 0.000 0.989 38 D CA 0.935 55.044 54.000 0.182 0.000 0.827 38 D CB -0.982 39.903 40.800 0.141 0.000 0.966 38 D HN 0.098 nan 8.370 nan 0.000 0.456 39 F N 0.355 120.351 119.950 0.076 0.000 2.075 39 F HA -0.263 4.264 4.527 0.000 0.000 0.297 39 F C 2.326 178.122 175.800 -0.006 0.000 1.113 39 F CA 1.278 59.297 58.000 0.033 0.000 1.218 39 F CB -0.616 38.413 39.000 0.048 0.000 0.984 39 F HN -0.023 nan 8.300 nan 0.000 0.472 40 Y N -0.426 119.725 120.300 -0.248 0.000 2.242 40 Y HA -0.207 4.344 4.550 0.001 0.000 0.291 40 Y C 1.892 177.598 175.900 -0.322 0.000 1.137 40 Y CA 1.754 59.627 58.100 -0.378 0.000 1.181 40 Y CB -0.814 37.357 38.460 -0.482 0.000 0.989 40 Y HN 0.088 nan 8.280 nan 0.000 0.527 41 F N 0.204 119.986 119.950 -0.281 0.000 2.325 41 F HA -0.027 4.501 4.527 0.001 0.000 0.299 41 F C 2.144 177.772 175.800 -0.288 0.000 1.090 41 F CA 1.236 59.045 58.000 -0.318 0.000 1.392 41 F CB -0.286 38.635 39.000 -0.133 0.000 1.053 41 F HN -0.069 nan 8.300 nan 0.000 0.521 42 K N -0.087 120.231 120.400 -0.137 0.000 2.044 42 K HA -0.054 4.266 4.320 0.001 0.000 0.204 42 K C 1.916 178.354 176.600 -0.270 0.000 1.049 42 K CA 0.765 56.956 56.287 -0.160 0.000 0.945 42 K CB -0.464 31.963 32.500 -0.123 0.000 0.724 42 K HN 0.069 nan 8.250 nan 0.000 0.440 43 I N 0.875 121.165 120.570 -0.466 0.000 2.493 43 I HA -0.171 3.999 4.170 0.001 0.000 0.254 43 I C 1.355 177.288 176.117 -0.307 0.000 1.160 43 I CA 1.379 62.417 61.300 -0.436 0.000 1.445 43 I CB -0.235 37.357 38.000 -0.681 0.000 1.086 43 I HN 0.276 nan 8.210 nan 0.000 0.433 44 T N -2.903 111.402 114.554 -0.414 0.000 3.163 44 T HA 0.172 4.522 4.350 0.001 0.000 0.252 44 T C 0.652 175.185 174.700 -0.279 0.000 1.056 44 T CA -0.006 61.862 62.100 -0.387 0.000 0.947 44 T CB -0.744 67.698 68.868 -0.710 0.000 1.016 44 T HN 0.310 nan 8.240 nan 0.000 0.554 45 N N 0.869 119.449 118.700 -0.200 0.000 2.725 45 N HA -0.143 4.597 4.740 0.001 0.000 0.251 45 N C -0.005 175.488 175.510 -0.028 0.000 1.031 45 N CA 0.955 53.955 53.050 -0.082 0.000 0.720 45 N CB -1.704 36.757 38.487 -0.044 0.000 0.930 45 N HN 0.493 nan 8.380 nan 0.000 0.543 46 S N -1.042 114.579 115.700 -0.131 0.000 2.741 46 S HA 0.132 4.602 4.470 0.001 0.000 0.247 46 S C 1.104 175.693 174.600 -0.018 0.000 1.050 46 S CA -0.655 57.430 58.200 -0.192 0.000 1.025 46 S CB 0.561 63.479 63.200 -0.470 0.000 0.897 46 S HN 0.318 nan 8.310 nan 0.000 0.508 47 E N 1.682 121.939 120.200 0.094 0.000 2.204 47 E HA -0.187 4.163 4.350 0.001 0.000 0.195 47 E C 1.692 178.342 176.600 0.083 0.000 0.990 47 E CA 1.041 57.510 56.400 0.114 0.000 0.821 47 E CB -0.177 29.579 29.700 0.094 0.000 0.750 47 E HN 0.757 nan 8.360 nan 0.000 0.477 48 H N 0.779 119.879 119.070 0.051 0.000 2.495 48 H HA 0.067 4.624 4.556 0.001 0.000 0.287 48 H C 0.378 175.733 175.328 0.046 0.000 1.033 48 H CA 0.472 56.540 56.048 0.033 0.000 1.307 48 H CB -0.266 29.505 29.762 0.016 0.000 1.401 48 H HN -0.076 nan 8.280 nan 0.000 0.555 49 K N 2.273 122.452 120.400 -0.368 0.000 2.278 49 K HA 0.093 4.413 4.320 0.001 0.000 0.237 49 K C 0.509 177.077 176.600 -0.053 0.000 1.229 49 K CA -0.073 56.108 56.287 -0.177 0.000 1.155 49 K CB 0.459 32.855 32.500 -0.172 0.000 1.590 49 K HN 0.143 nan 8.250 nan 0.000 0.290 50 T N 1.233 115.760 114.554 -0.046 0.000 2.674 50 T HA -0.160 4.190 4.350 0.001 0.000 0.265 50 T C 1.520 176.175 174.700 -0.075 0.000 1.039 50 T CA 1.286 63.348 62.100 -0.063 0.000 1.150 50 T CB 0.038 68.890 68.868 -0.027 0.000 0.864 50 T HN 0.522 nan 8.240 nan 0.000 0.427 51 E N 0.223 120.400 120.200 -0.038 0.000 2.150 51 E HA -0.070 4.281 4.350 0.001 0.000 0.193 51 E C 2.095 178.682 176.600 -0.022 0.000 0.985 51 E CA 0.567 56.951 56.400 -0.028 0.000 0.814 51 E CB -0.150 29.544 29.700 -0.010 0.000 0.752 51 E HN 0.186 nan 8.360 nan 0.000 0.466 52 L N 1.552 122.774 121.223 -0.001 0.000 2.093 52 L HA -0.145 4.196 4.340 0.001 0.000 0.208 52 L C 2.176 179.043 176.870 -0.004 0.000 1.085 52 L CA 1.753 56.636 54.840 0.072 0.000 0.755 52 L CB -0.257 41.898 42.059 0.159 0.000 0.904 52 L HN -0.109 nan 8.230 nan 0.000 0.435 53 K N -0.428 119.759 120.400 -0.356 0.000 2.057 53 K HA -0.213 4.108 4.320 0.001 0.000 0.207 53 K C 1.892 178.288 176.600 -0.339 0.000 1.049 53 K CA 1.807 57.529 56.287 -0.943 0.000 0.931 53 K CB -0.066 31.786 32.500 -1.079 0.000 0.714 53 K HN 0.471 nan 8.250 nan 0.000 0.440 54 E N 0.417 120.513 120.200 -0.175 0.000 2.077 54 E HA -0.187 4.163 4.350 0.001 0.000 0.193 54 E C 1.964 178.550 176.600 -0.023 0.000 0.989 54 E CA 1.295 57.646 56.400 -0.081 0.000 0.800 54 E CB 0.067 29.733 29.700 -0.056 0.000 0.746 54 E HN 0.285 nan 8.360 nan 0.000 0.452 55 K N 0.127 120.538 120.400 0.019 0.000 2.097 55 K HA -0.147 4.173 4.320 0.001 0.000 0.206 55 K C 2.022 178.704 176.600 0.137 0.000 1.049 55 K CA 0.993 57.322 56.287 0.071 0.000 0.933 55 K CB -0.212 32.344 32.500 0.093 0.000 0.717 55 K HN 0.084 nan 8.250 nan 0.000 0.442 56 F N 2.507 122.467 119.950 0.016 0.000 2.186 56 F HA -0.173 4.354 4.527 0.001 0.000 0.299 56 F C 2.574 178.401 175.800 0.044 0.000 1.090 56 F CA 1.360 59.410 58.000 0.084 0.000 1.307 56 F CB -0.272 38.876 39.000 0.248 0.000 1.019 56 F HN -0.037 nan 8.300 nan 0.000 0.489 57 Q N 0.770 120.557 119.800 -0.021 0.000 2.096 57 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 57 Q C 2.295 178.232 176.000 -0.106 0.000 0.982 57 Q CA 1.997 57.742 55.803 -0.096 0.000 0.850 57 Q CB -0.279 28.426 28.738 -0.055 0.000 0.901 57 Q HN 0.388 nan 8.270 nan 0.000 0.422 58 R N -0.940 119.524 120.500 -0.060 0.000 2.092 58 R HA -0.037 4.303 4.340 0.001 0.000 0.231 58 R C 2.423 178.685 176.300 -0.063 0.000 1.119 58 R CA 1.657 57.729 56.100 -0.047 0.000 0.970 58 R CB -0.248 30.042 30.300 -0.016 0.000 0.864 58 R HN 0.371 nan 8.270 nan 0.000 0.440 59 M N -0.359 119.194 119.600 -0.078 0.000 2.086 59 M HA -0.221 4.260 4.480 0.001 0.000 0.261 59 M C 2.434 178.633 176.300 -0.169 0.000 1.067 59 M CA 1.426 56.672 55.300 -0.089 0.000 1.116 59 M CB -0.304 32.269 32.600 -0.046 0.000 1.348 59 M HN 0.262 nan 8.290 nan 0.000 0.407 60 C N 0.450 119.563 119.300 -0.312 0.000 2.440 60 C HA -0.124 4.336 4.460 0.001 0.000 0.278 60 C C 2.196 177.102 174.990 -0.139 0.000 1.295 60 C CA 0.734 59.590 59.018 -0.269 0.000 1.738 60 C CB -1.011 26.529 27.740 -0.333 0.000 1.987 60 C HN 0.529 nan 8.230 nan 0.000 0.492 61 D N 0.702 121.035 120.400 -0.112 0.000 2.219 61 D HA -0.070 4.571 4.640 0.001 0.000 0.205 61 D C 2.013 178.280 176.300 -0.055 0.000 0.970 61 D CA 1.034 54.993 54.000 -0.068 0.000 0.851 61 D CB -0.288 40.481 40.800 -0.053 0.000 0.943 61 D HN 0.364 nan 8.370 nan 0.000 0.488 62 K N 0.370 120.738 120.400 -0.054 0.000 2.393 62 K HA 0.093 4.413 4.320 0.001 0.000 0.193 62 K C 1.863 178.442 176.600 -0.036 0.000 1.026 62 K CA 0.087 56.352 56.287 -0.037 0.000 1.064 62 K CB -0.016 32.469 32.500 -0.025 0.000 0.833 62 K HN 0.120 nan 8.250 nan 0.000 0.521 63 S N 0.764 116.434 115.700 -0.051 0.000 2.399 63 S HA -0.139 4.331 4.470 0.001 0.000 0.231 63 S C 1.129 175.704 174.600 -0.041 0.000 1.022 63 S CA 0.851 59.024 58.200 -0.046 0.000 0.983 63 S CB -0.281 62.879 63.200 -0.067 0.000 0.803 63 S HN 0.259 nan 8.310 nan 0.000 0.480 64 M N -0.775 118.800 119.600 -0.043 0.000 2.872 64 M HA -0.112 4.368 4.480 0.001 0.000 0.200 64 M C -0.610 175.663 176.300 -0.045 0.000 0.582 64 M CA 0.556 55.834 55.300 -0.038 0.000 0.706 64 M CB -2.641 29.943 32.600 -0.027 0.000 2.560 64 M HN 0.478 nan 8.290 nan 0.000 0.476 65 I N -0.007 120.527 120.570 -0.060 0.000 2.354 65 I HA 0.159 4.330 4.170 0.001 0.000 0.292 65 I C 1.404 177.470 176.117 -0.085 0.000 0.989 65 I CA -0.377 60.878 61.300 -0.075 0.000 1.188 65 I CB 1.582 39.529 38.000 -0.089 0.000 1.342 65 I HN 0.151 nan 8.210 nan 0.000 0.457 66 K N 5.638 125.983 120.400 -0.092 0.000 2.166 66 K HA 0.140 4.461 4.320 0.001 0.000 0.201 66 K C 0.245 176.765 176.600 -0.133 0.000 1.052 66 K CA 0.710 56.939 56.287 -0.097 0.000 0.969 66 K CB 0.352 32.799 32.500 -0.089 0.000 0.761 66 K HN 0.606 nan 8.250 nan 0.000 0.459 67 R N -0.164 120.228 120.500 -0.180 0.000 2.716 67 R HA 0.476 4.817 4.340 0.001 0.000 0.271 67 R C -1.257 174.861 176.300 -0.303 0.000 1.028 67 R CA -0.973 54.971 56.100 -0.260 0.000 0.883 67 R CB 1.538 31.647 30.300 -0.318 0.000 1.250 67 R HN -0.155 nan 8.270 nan 0.000 0.465 68 R N 0.438 120.714 120.500 -0.374 0.000 2.808 68 R HA 0.416 4.756 4.340 0.001 0.000 0.272 68 R C -1.482 174.561 176.300 -0.428 0.000 0.995 68 R CA -0.886 55.044 56.100 -0.283 0.000 0.917 68 R CB 2.125 32.320 30.300 -0.175 0.000 1.217 68 R HN 0.511 nan 8.270 nan 0.000 0.471 69 Y N 1.735 122.047 120.300 0.019 0.000 2.331 69 Y HA 0.468 5.019 4.550 0.001 0.000 0.338 69 Y C 0.195 176.127 175.900 0.053 0.000 0.992 69 Y CA -0.490 57.637 58.100 0.044 0.000 1.121 69 Y CB 1.521 40.045 38.460 0.106 0.000 1.184 69 Y HN 0.163 nan 8.280 nan 0.000 0.469 70 M N 3.380 123.066 119.600 0.143 0.000 2.326 70 M HA 0.193 4.674 4.480 0.001 0.000 0.306 70 M C 0.066 176.457 176.300 0.153 0.000 1.054 70 M CA -0.908 54.476 55.300 0.140 0.000 0.922 70 M CB 1.813 34.465 32.600 0.087 0.000 1.632 70 M HN 0.833 nan 8.290 nan 0.000 0.436 71 Y N 3.471 123.813 120.300 0.070 0.000 2.181 71 Y HA 0.041 4.592 4.550 0.001 0.000 0.288 71 Y C 0.370 176.285 175.900 0.025 0.000 1.146 71 Y CA 1.355 59.486 58.100 0.051 0.000 1.164 71 Y CB 0.220 38.709 38.460 0.049 0.000 0.982 71 Y HN 0.559 nan 8.280 nan 0.000 0.515 72 L N 2.623 123.894 121.223 0.081 0.000 2.499 72 L HA 0.102 4.443 4.340 0.001 0.000 0.273 72 L C 0.593 177.406 176.870 -0.096 0.000 1.195 72 L CA 0.442 55.241 54.840 -0.068 0.000 0.882 72 L CB 0.240 42.251 42.059 -0.080 0.000 1.133 72 L HN 0.309 nan 8.230 nan 0.000 0.483 73 T N -1.953 112.526 114.554 -0.124 0.000 2.910 73 T HA 0.222 4.572 4.350 0.001 0.000 0.287 73 T C 0.703 175.430 174.700 0.044 0.000 1.050 73 T CA -0.763 61.307 62.100 -0.050 0.000 1.011 73 T CB 1.812 70.626 68.868 -0.089 0.000 1.195 73 T HN 0.661 nan 8.240 nan 0.000 0.540 74 E N 0.149 120.428 120.200 0.133 0.000 2.077 74 E HA -0.224 4.126 4.350 0.001 0.000 0.193 74 E C 1.834 178.474 176.600 0.066 0.000 0.989 74 E CA 1.502 58.023 56.400 0.202 0.000 0.800 74 E CB -0.083 29.783 29.700 0.276 0.000 0.746 74 E HN 0.809 nan 8.360 nan 0.000 0.452 75 E N 0.279 120.494 120.200 0.026 0.000 2.051 75 E HA -0.202 4.149 4.350 0.001 0.000 0.192 75 E C 2.174 178.762 176.600 -0.020 0.000 0.991 75 E CA 1.440 57.840 56.400 -0.001 0.000 0.799 75 E CB -0.114 29.578 29.700 -0.013 0.000 0.748 75 E HN 0.392 nan 8.360 nan 0.000 0.449 76 I N 0.842 121.384 120.570 -0.047 0.000 2.226 76 I HA -0.297 3.873 4.170 0.001 0.000 0.245 76 I C 2.418 178.512 176.117 -0.037 0.000 1.100 76 I CA 0.879 62.148 61.300 -0.052 0.000 1.374 76 I CB -0.192 37.744 38.000 -0.107 0.000 1.057 76 I HN 0.198 nan 8.210 nan 0.000 0.413 77 L N 0.905 122.096 121.223 -0.052 0.000 2.083 77 L HA -0.209 4.132 4.340 0.001 0.000 0.209 77 L C 2.694 179.544 176.870 -0.033 0.000 1.083 77 L CA 1.158 55.959 54.840 -0.065 0.000 0.752 77 L CB -0.700 41.294 42.059 -0.108 0.000 0.899 77 L HN 0.293 nan 8.230 nan 0.000 0.433 78 K N 1.184 121.571 120.400 -0.022 0.000 2.211 78 K HA -0.188 4.132 4.320 0.001 0.000 0.203 78 K C 1.383 177.977 176.600 -0.011 0.000 1.050 78 K CA 1.558 57.834 56.287 -0.017 0.000 0.945 78 K CB -0.038 32.456 32.500 -0.009 0.000 0.732 78 K HN 0.440 nan 8.250 nan 0.000 0.451 79 E N 0.349 120.544 120.200 -0.008 0.000 2.435 79 E HA 0.026 4.377 4.350 0.001 0.000 0.195 79 E C -0.068 176.534 176.600 0.003 0.000 1.029 79 E CA 0.119 56.518 56.400 -0.001 0.000 0.865 79 E CB 0.166 29.867 29.700 0.002 0.000 0.833 79 E HN 0.286 nan 8.360 nan 0.000 0.510 80 N N 1.095 119.797 118.700 0.003 0.000 2.791 80 N HA 0.094 4.834 4.740 0.001 0.000 0.265 80 N C -2.240 173.278 175.510 0.014 0.000 1.580 80 N CA -0.967 52.090 53.050 0.012 0.000 0.809 80 N CB 1.434 39.934 38.487 0.022 0.000 1.178 80 N HN 0.011 nan 8.380 nan 0.000 0.499 81 P HA -0.157 nan 4.420 nan 0.000 0.218 81 P C 1.091 178.398 177.300 0.011 0.000 1.148 81 P CA 1.310 64.412 63.100 0.003 0.000 0.822 81 P CB 0.239 31.936 31.700 -0.006 0.000 0.784 82 N N 0.435 119.142 118.700 0.013 0.000 2.205 82 N HA -0.113 4.628 4.740 0.001 0.000 0.186 82 N C 1.525 177.049 175.510 0.023 0.000 1.015 82 N CA 1.320 54.377 53.050 0.011 0.000 0.862 82 N CB -1.709 36.783 38.487 0.008 0.000 0.986 82 N HN 0.079 nan 8.380 nan 0.000 0.429 83 V N 0.152 120.098 119.914 0.054 0.000 2.788 83 V HA -0.069 4.052 4.120 0.001 0.000 0.251 83 V C 2.160 178.370 176.094 0.192 0.000 1.068 83 V CA 0.855 63.224 62.300 0.115 0.000 1.090 83 V CB -0.399 31.500 31.823 0.125 0.000 0.710 83 V HN 0.428 nan 8.190 nan 0.000 0.467 84 C N -0.516 118.867 119.300 0.139 0.000 2.500 84 C HA 0.083 4.543 4.460 0.001 0.000 0.273 84 C C 1.289 176.274 174.990 -0.009 0.000 1.428 84 C CA -0.433 58.662 59.018 0.128 0.000 1.766 84 C CB -0.973 26.795 27.740 0.046 0.000 1.817 84 C HN 0.507 nan 8.230 nan 0.000 0.543 85 E N -0.445 119.749 120.200 -0.009 0.000 2.371 85 E HA 0.029 4.380 4.350 0.001 0.000 0.257 85 E C 0.364 176.948 176.600 -0.027 0.000 1.134 85 E CA -0.235 56.151 56.400 -0.022 0.000 0.919 85 E CB 0.451 30.145 29.700 -0.009 0.000 1.025 85 E HN 0.441 nan 8.360 nan 0.000 0.438 86 Y N 1.421 121.661 120.300 -0.100 0.000 2.163 86 Y HA -0.094 4.456 4.550 0.001 0.000 0.288 86 Y C 0.934 176.784 175.900 -0.083 0.000 1.136 86 Y CA 1.357 59.393 58.100 -0.106 0.000 1.147 86 Y CB 0.338 38.748 38.460 -0.084 0.000 0.987 86 Y HN 0.364 nan 8.280 nan 0.000 0.509 87 M N 0.748 120.231 119.600 -0.194 0.000 1.962 87 M HA 0.580 5.060 4.480 0.001 0.000 0.227 87 M C -1.522 174.719 176.300 -0.099 0.000 0.890 87 M CA -0.439 54.705 55.300 -0.260 0.000 0.843 87 M CB 0.929 33.402 32.600 -0.211 0.000 1.894 87 M HN 0.179 nan 8.290 nan 0.000 0.359 88 A N 3.416 126.184 122.820 -0.088 0.000 2.401 88 A HA 1.033 5.354 4.320 0.001 0.000 0.310 88 A C -2.924 174.636 177.584 -0.039 0.000 1.075 88 A CA -1.665 50.347 52.037 -0.042 0.000 0.746 88 A CB 1.052 20.038 19.000 -0.023 0.000 1.277 88 A HN 0.457 nan 8.150 nan 0.000 0.425 89 P HA 0.080 nan 4.420 nan 0.000 0.260 89 P C 0.429 177.722 177.300 -0.012 0.000 1.185 89 P CA 0.942 64.031 63.100 -0.019 0.000 0.763 89 P CB 0.612 32.305 31.700 -0.012 0.000 0.776 90 S N 1.106 116.799 115.700 -0.012 0.000 2.631 90 S HA 0.008 4.479 4.470 0.001 0.000 0.248 90 S C 0.975 175.575 174.600 0.001 0.000 0.949 90 S CA -0.323 57.876 58.200 -0.001 0.000 1.470 90 S CB -0.942 62.261 63.200 0.004 0.000 1.248 90 S HN 0.216 nan 8.310 nan 0.000 0.662 91 L N 2.986 124.205 121.223 -0.007 0.000 2.083 91 L HA 0.041 4.382 4.340 0.001 0.000 0.209 91 L C 1.614 178.480 176.870 -0.006 0.000 1.083 91 L CA 2.250 57.086 54.840 -0.008 0.000 0.752 91 L CB -0.694 41.357 42.059 -0.014 0.000 0.899 91 L HN 0.184 nan 8.230 nan 0.000 0.433 92 D N -0.118 120.280 120.400 -0.005 0.000 2.097 92 D HA -0.159 4.482 4.640 0.001 0.000 0.195 92 D C 2.232 178.535 176.300 0.004 0.000 0.989 92 D CA 1.620 55.618 54.000 -0.003 0.000 0.827 92 D CB -0.335 40.463 40.800 -0.002 0.000 0.966 92 D HN 0.481 nan 8.370 nan 0.000 0.456 93 A N 0.864 123.691 122.820 0.011 0.000 1.902 93 A HA -0.192 4.129 4.320 0.001 0.000 0.217 93 A C 2.180 179.780 177.584 0.027 0.000 1.181 93 A CA 1.417 53.468 52.037 0.023 0.000 0.623 93 A CB -0.436 18.581 19.000 0.028 0.000 0.818 93 A HN 0.123 nan 8.150 nan 0.000 0.443 94 R N -0.809 119.704 120.500 0.021 0.000 2.075 94 R HA -0.100 4.240 4.340 0.001 0.000 0.232 94 R C 2.464 178.759 176.300 -0.008 0.000 1.126 94 R CA 1.375 57.486 56.100 0.018 0.000 0.963 94 R CB -0.285 30.026 30.300 0.019 0.000 0.858 94 R HN 0.551 nan 8.270 nan 0.000 0.435 95 Q N 0.661 120.454 119.800 -0.012 0.000 2.084 95 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 95 Q C 1.483 177.471 176.000 -0.020 0.000 0.978 95 Q CA 1.362 57.151 55.803 -0.024 0.000 0.844 95 Q CB -0.167 28.555 28.738 -0.027 0.000 0.898 95 Q HN 0.348 nan 8.270 nan 0.000 0.426 96 D N 0.113 120.510 120.400 -0.004 0.000 2.182 96 D HA -0.124 4.516 4.640 0.001 0.000 0.201 96 D C 1.914 178.215 176.300 0.002 0.000 0.986 96 D CA 1.077 55.081 54.000 0.007 0.000 0.847 96 D CB -0.099 40.714 40.800 0.022 0.000 0.942 96 D HN 0.264 nan 8.370 nan 0.000 0.467 97 M N -0.046 119.545 119.600 -0.015 0.000 2.081 97 M HA -0.105 4.375 4.480 0.001 0.000 0.261 97 M C 2.368 178.533 176.300 -0.224 0.000 1.075 97 M CA 1.032 56.279 55.300 -0.090 0.000 1.133 97 M CB -0.162 32.380 32.600 -0.095 0.000 1.330 97 M HN -0.015 nan 8.290 nan 0.000 0.414 98 V N -3.304 116.505 119.914 -0.175 0.000 2.871 98 V HA -0.017 4.104 4.120 0.001 0.000 0.256 98 V C 2.005 178.056 176.094 -0.071 0.000 1.082 98 V CA 0.748 62.950 62.300 -0.163 0.000 1.105 98 V CB -0.959 30.803 31.823 -0.101 0.000 0.713 98 V HN 0.275 nan 8.190 nan 0.000 0.473 99 V N 0.327 120.220 119.914 -0.035 0.000 2.594 99 V HA -0.156 3.964 4.120 0.001 0.000 0.253 99 V C 2.503 178.604 176.094 0.013 0.000 1.069 99 V CA 2.096 64.401 62.300 0.009 0.000 1.082 99 V CB -0.091 31.739 31.823 0.012 0.000 0.680 99 V HN 0.513 nan 8.190 nan 0.000 0.469 100 V N -0.589 119.318 119.914 -0.011 0.000 2.492 100 V HA -0.044 4.077 4.120 0.001 0.000 0.241 100 V C 2.372 178.458 176.094 -0.015 0.000 1.041 100 V CA 1.437 63.740 62.300 0.004 0.000 1.057 100 V CB -0.151 31.685 31.823 0.022 0.000 0.711 100 V HN 0.535 nan 8.190 nan 0.000 0.468 101 E N 0.661 120.809 120.200 -0.087 0.000 2.106 101 E HA -0.145 4.206 4.350 0.001 0.000 0.192 101 E C 2.008 178.579 176.600 -0.048 0.000 0.984 101 E CA 1.297 57.638 56.400 -0.098 0.000 0.806 101 E CB -0.287 29.200 29.700 -0.354 0.000 0.750 101 E HN 0.298 nan 8.360 nan 0.000 0.458 102 V N 1.690 121.578 119.914 -0.043 0.000 2.255 102 V HA -0.190 3.930 4.120 0.001 0.000 0.247 102 V C -0.815 175.284 176.094 0.009 0.000 1.051 102 V CA 2.439 64.737 62.300 -0.003 0.000 1.018 102 V CB -1.421 30.416 31.823 0.022 0.000 0.641 102 V HN 0.351 nan 8.190 nan 0.000 0.445 103 P HA -0.138 nan 4.420 nan 0.000 0.219 103 P C 1.637 178.942 177.300 0.009 0.000 1.150 103 P CA 1.328 64.434 63.100 0.011 0.000 0.814 103 P CB -0.140 31.571 31.700 0.019 0.000 0.787 104 R N -0.207 120.303 120.500 0.016 0.000 2.073 104 R HA -0.113 4.227 4.340 0.001 0.000 0.234 104 R C 2.183 178.498 176.300 0.025 0.000 1.134 104 R CA 1.215 57.329 56.100 0.024 0.000 0.952 104 R CB -0.972 29.353 30.300 0.042 0.000 0.850 104 R HN 0.082 nan 8.270 nan 0.000 0.433 105 L N 0.449 121.691 121.223 0.031 0.000 2.093 105 L HA 0.042 4.382 4.340 0.001 0.000 0.208 105 L C 2.143 179.024 176.870 0.019 0.000 1.085 105 L CA 2.109 56.970 54.840 0.036 0.000 0.755 105 L CB -0.776 41.314 42.059 0.052 0.000 0.904 105 L HN 0.300 nan 8.230 nan 0.000 0.435 106 G N -0.883 107.923 108.800 0.010 0.000 2.422 106 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 106 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 106 G C 1.699 176.591 174.900 -0.014 0.000 1.146 106 G CA 0.790 45.887 45.100 -0.004 0.000 0.769 106 G HN 0.412 nan 8.290 nan 0.000 0.547 107 K N 0.418 120.813 120.400 -0.009 0.000 2.057 107 K HA -0.107 4.214 4.320 0.001 0.000 0.207 107 K C 2.294 178.886 176.600 -0.013 0.000 1.049 107 K CA 1.495 57.774 56.287 -0.013 0.000 0.931 107 K CB -0.227 32.268 32.500 -0.009 0.000 0.714 107 K HN 0.396 nan 8.250 nan 0.000 0.440 108 E N -0.250 119.946 120.200 -0.007 0.000 2.058 108 E HA -0.212 4.138 4.350 0.001 0.000 0.194 108 E C 1.890 178.473 176.600 -0.028 0.000 0.997 108 E CA 1.211 57.604 56.400 -0.011 0.000 0.801 108 E CB -0.116 29.583 29.700 -0.002 0.000 0.746 108 E HN 0.456 nan 8.360 nan 0.000 0.450 109 A N 1.110 123.907 122.820 -0.038 0.000 1.902 109 A HA -0.135 4.185 4.320 0.001 0.000 0.217 109 A C 2.349 179.897 177.584 -0.061 0.000 1.181 109 A CA 1.835 53.830 52.037 -0.070 0.000 0.623 109 A CB -0.679 18.270 19.000 -0.084 0.000 0.818 109 A HN 0.357 nan 8.150 nan 0.000 0.443 110 A N -0.594 122.200 122.820 -0.044 0.000 1.902 110 A HA -0.017 4.304 4.320 0.001 0.000 0.217 110 A C 2.227 179.801 177.584 -0.016 0.000 1.181 110 A CA 1.787 53.802 52.037 -0.037 0.000 0.623 110 A CB -0.983 17.998 19.000 -0.032 0.000 0.818 110 A HN 0.399 nan 8.150 nan 0.000 0.443 111 V N 0.252 120.159 119.914 -0.011 0.000 2.332 111 V HA -0.306 3.815 4.120 0.001 0.000 0.248 111 V C 2.472 178.568 176.094 0.005 0.000 1.055 111 V CA 2.436 64.737 62.300 0.002 0.000 1.038 111 V CB -0.665 31.156 31.823 -0.003 0.000 0.651 111 V HN 0.567 nan 8.190 nan 0.000 0.450 112 K N 0.098 120.489 120.400 -0.015 0.000 2.057 112 K HA -0.116 4.205 4.320 0.001 0.000 0.207 112 K C 2.304 178.900 176.600 -0.008 0.000 1.049 112 K CA 1.460 57.735 56.287 -0.019 0.000 0.931 112 K CB -0.396 32.076 32.500 -0.047 0.000 0.714 112 K HN 0.484 nan 8.250 nan 0.000 0.440 113 A N 1.453 124.263 122.820 -0.017 0.000 1.898 113 A HA -0.120 4.200 4.320 0.001 0.000 0.216 113 A C 2.118 179.748 177.584 0.076 0.000 1.181 113 A CA 1.210 53.244 52.037 -0.004 0.000 0.620 113 A CB -0.538 18.430 19.000 -0.053 0.000 0.819 113 A HN 0.164 nan 8.150 nan 0.000 0.442 114 I N -0.506 120.123 120.570 0.098 0.000 2.315 114 I HA -0.246 3.924 4.170 0.001 0.000 0.248 114 I C 2.486 178.715 176.117 0.187 0.000 1.117 114 I CA 1.772 63.206 61.300 0.223 0.000 1.404 114 I CB -0.194 37.913 38.000 0.179 0.000 1.071 114 I HN 0.374 nan 8.210 nan 0.000 0.419 115 K N 1.235 121.690 120.400 0.092 0.000 2.057 115 K HA -0.262 4.058 4.320 0.001 0.000 0.207 115 K C 2.132 178.767 176.600 0.059 0.000 1.049 115 K CA 1.755 58.073 56.287 0.052 0.000 0.931 115 K CB -0.095 32.419 32.500 0.022 0.000 0.714 115 K HN 0.301 nan 8.250 nan 0.000 0.440 116 E N -0.373 119.871 120.200 0.074 0.000 2.051 116 E HA -0.237 4.113 4.350 0.001 0.000 0.192 116 E C 1.795 178.476 176.600 0.136 0.000 0.991 116 E CA 1.364 57.808 56.400 0.072 0.000 0.799 116 E CB -0.308 29.422 29.700 0.050 0.000 0.748 116 E HN 0.489 nan 8.360 nan 0.000 0.449 117 W N 0.761 122.041 121.300 -0.033 0.000 2.318 117 W HA -0.149 4.511 4.660 0.001 0.000 0.313 117 W C 1.589 178.093 176.519 -0.025 0.000 1.221 117 W CA 2.937 60.265 57.345 -0.028 0.000 1.266 117 W CB -0.623 28.822 29.460 -0.024 0.000 1.150 117 W HN 0.384 nan 8.180 nan 0.000 0.496 118 G N -0.789 107.978 108.800 -0.056 0.000 2.176 118 G HA2 -0.240 3.720 3.960 0.001 0.000 0.253 118 G HA3 -0.240 3.720 3.960 0.001 0.000 0.253 118 G C 0.374 175.027 174.900 -0.411 0.000 0.979 118 G CA 0.360 45.339 45.100 -0.201 0.000 0.641 118 G HN 0.382 nan 8.290 nan 0.000 0.530 119 Q N 0.300 119.592 119.800 -0.847 0.000 2.215 119 Q HA 0.516 4.857 4.340 0.001 0.000 0.256 119 Q C -2.390 173.237 176.000 -0.622 0.000 0.972 119 Q CA -1.861 53.349 55.803 -0.989 0.000 0.889 119 Q CB 0.933 28.503 28.738 -1.948 0.000 1.281 119 Q HN 0.168 nan 8.270 nan 0.000 0.456 120 P HA -0.044 nan 4.420 nan 0.000 0.264 120 P C 0.357 177.650 177.300 -0.012 0.000 1.183 120 P CA 0.298 63.311 63.100 -0.145 0.000 0.763 120 P CB 0.387 32.030 31.700 -0.095 0.000 0.807 121 K N 1.122 121.562 120.400 0.068 0.000 2.362 121 K HA -0.102 4.219 4.320 0.001 0.000 0.200 121 K C 1.384 178.052 176.600 0.114 0.000 1.046 121 K CA 1.493 57.875 56.287 0.159 0.000 0.952 121 K CB -0.460 32.096 32.500 0.092 0.000 0.753 121 K HN 0.390 nan 8.250 nan 0.000 0.466 122 S N 0.916 116.652 115.700 0.061 0.000 2.507 122 S HA -0.008 4.463 4.470 0.001 0.000 0.235 122 S C 1.516 176.176 174.600 0.100 0.000 0.988 122 S CA 0.348 58.574 58.200 0.044 0.000 0.944 122 S CB -0.029 63.190 63.200 0.031 0.000 0.762 122 S HN 0.237 nan 8.310 nan 0.000 0.526 123 K N 0.745 121.241 120.400 0.159 0.000 2.444 123 K HA 0.311 4.632 4.320 0.001 0.000 0.193 123 K C 0.177 176.952 176.600 0.291 0.000 1.024 123 K CA -0.033 56.392 56.287 0.229 0.000 1.077 123 K CB -0.097 32.547 32.500 0.240 0.000 0.833 123 K HN 0.515 nan 8.250 nan 0.000 0.517 124 I N 2.449 123.165 120.570 0.242 0.000 2.505 124 I HA -0.076 4.094 4.170 0.001 0.000 0.287 124 I C 1.594 177.774 176.117 0.104 0.000 1.104 124 I CA 0.168 61.551 61.300 0.137 0.000 1.387 124 I CB 1.034 39.077 38.000 0.072 0.000 1.404 124 I HN 0.102 nan 8.210 nan 0.000 0.528 125 T N 1.124 115.764 114.554 0.144 0.000 3.037 125 T HA 0.147 4.498 4.350 0.001 0.000 0.252 125 T C 0.364 175.042 174.700 -0.036 0.000 1.073 125 T CA 0.284 62.446 62.100 0.103 0.000 1.091 125 T CB 0.010 68.990 68.868 0.186 0.000 0.935 125 T HN 0.533 nan 8.240 nan 0.000 0.488 126 H N -0.041 119.066 119.070 0.063 0.000 2.806 126 H HA 0.742 5.298 4.556 0.001 0.000 0.367 126 H C -1.593 173.773 175.328 0.063 0.000 1.136 126 H CA -1.047 55.067 56.048 0.111 0.000 1.178 126 H CB 1.977 31.798 29.762 0.098 0.000 1.718 126 H HN 0.170 nan 8.280 nan 0.000 0.540 127 L N 3.170 124.537 121.223 0.240 0.000 2.409 127 L HA 0.593 4.934 4.340 0.001 0.000 0.272 127 L C -1.631 175.350 176.870 0.184 0.000 0.980 127 L CA -0.312 54.603 54.840 0.126 0.000 0.826 127 L CB 1.019 43.108 42.059 0.050 0.000 1.268 127 L HN 0.656 nan 8.230 nan 0.000 0.407 128 I N 5.742 126.365 120.570 0.088 0.000 2.362 128 I HA 0.522 4.692 4.170 0.001 0.000 0.289 128 I C -0.778 175.340 176.117 0.001 0.000 0.994 128 I CA -0.826 60.518 61.300 0.072 0.000 1.158 128 I CB 1.861 39.855 38.000 -0.011 0.000 1.315 128 I HN 0.302 nan 8.210 nan 0.000 0.451 129 V N 5.567 125.467 119.914 -0.023 0.000 2.555 129 V HA 0.429 4.549 4.120 0.001 0.000 0.302 129 V C -0.596 175.431 176.094 -0.111 0.000 1.038 129 V CA -0.581 61.675 62.300 -0.073 0.000 0.887 129 V CB 1.998 33.763 31.823 -0.096 0.000 0.991 129 V HN 0.885 nan 8.190 nan 0.000 0.434 130 C N 3.903 123.147 119.300 -0.093 0.000 2.482 130 C HA 0.882 5.343 4.460 0.001 0.000 0.317 130 C C -0.225 174.727 174.990 -0.064 0.000 1.197 130 C CA 0.079 59.041 59.018 -0.093 0.000 1.432 130 C CB 0.878 28.575 27.740 -0.072 0.000 2.062 130 C HN 1.078 nan 8.230 nan 0.000 0.471 131 T N 2.612 117.142 114.554 -0.040 0.000 2.885 131 T HA 0.488 4.838 4.350 0.001 0.000 0.322 131 T C 0.269 175.014 174.700 0.075 0.000 1.387 131 T CA -0.106 62.010 62.100 0.027 0.000 1.041 131 T CB 1.709 70.619 68.868 0.071 0.000 1.287 131 T HN 0.651 nan 8.240 nan 0.000 0.491 132 T N 2.015 116.603 114.554 0.055 0.000 3.092 132 T HA 0.231 4.581 4.350 0.001 0.000 0.258 132 T C 0.261 175.004 174.700 0.072 0.000 1.031 132 T CA -0.127 62.010 62.100 0.062 0.000 0.925 132 T CB 0.016 68.902 68.868 0.029 0.000 1.036 132 T HN 0.618 nan 8.240 nan 0.000 0.544 133 S N 1.530 117.277 115.700 0.078 0.000 2.528 133 S HA 0.670 5.140 4.470 0.001 0.000 0.303 133 S C 0.577 175.206 174.600 0.049 0.000 1.123 133 S CA -0.683 57.548 58.200 0.052 0.000 1.138 133 S CB 0.826 64.045 63.200 0.031 0.000 0.984 133 S HN 0.620 nan 8.310 nan 0.000 0.474 134 G N 1.255 110.058 108.800 0.006 0.000 2.787 134 G HA2 0.125 4.085 3.960 0.001 0.000 0.685 134 G HA3 0.125 4.085 3.960 0.001 0.000 0.685 134 G C -0.546 174.248 174.900 -0.178 0.000 1.437 134 G CA -0.458 44.609 45.100 -0.054 0.000 0.872 134 G HN 2.066 nan 8.290 nan 0.000 0.566 135 V N -2.346 117.361 119.914 -0.344 0.000 3.114 135 V HA 0.996 5.116 4.120 0.001 0.000 0.308 135 V C -0.556 175.311 176.094 -0.378 0.000 1.168 135 V CA -0.024 61.776 62.300 -0.832 0.000 1.015 135 V CB 2.221 33.496 31.823 -0.913 0.000 1.050 135 V HN 1.580 nan 8.190 nan 0.000 0.433 136 D N 1.490 121.724 120.400 -0.278 0.000 2.653 136 D HA 0.615 5.255 4.640 0.001 0.000 0.258 136 D C -1.373 174.941 176.300 0.024 0.000 1.252 136 D CA -0.431 53.533 54.000 -0.060 0.000 0.777 136 D CB 2.196 43.007 40.800 0.019 0.000 1.339 136 D HN 0.835 nan 8.370 nan 0.000 0.422 137 M N 1.977 121.576 119.600 -0.002 0.000 2.259 137 M HA 0.460 4.940 4.480 0.001 0.000 0.304 137 M C -2.171 174.088 176.300 -0.070 0.000 1.019 137 M CA -1.583 53.709 55.300 -0.012 0.000 0.922 137 M CB 1.871 34.457 32.600 -0.024 0.000 1.600 137 M HN 0.249 nan 8.290 nan 0.000 0.433 138 P HA 0.133 nan 4.420 nan 0.000 0.269 138 P C 0.061 177.389 177.300 0.047 0.000 1.211 138 P CA -0.166 62.845 63.100 -0.148 0.000 0.781 138 P CB 0.356 31.727 31.700 -0.548 0.000 0.877 139 G N -0.227 108.655 108.800 0.136 0.000 2.525 139 G HA2 0.397 4.357 3.960 0.001 0.000 0.287 139 G HA3 0.397 4.357 3.960 0.001 0.000 0.287 139 G C 0.915 175.932 174.900 0.195 0.000 1.350 139 G CA -0.150 45.095 45.100 0.242 0.000 1.039 139 G HN 0.522 nan 8.290 nan 0.000 0.513 140 A N -0.478 122.431 122.820 0.148 0.000 2.125 140 A HA -0.044 4.277 4.320 0.001 0.000 0.219 140 A C 1.968 179.565 177.584 0.022 0.000 1.156 140 A CA 2.106 54.189 52.037 0.076 0.000 0.671 140 A CB -0.473 18.551 19.000 0.041 0.000 0.794 140 A HN 0.702 nan 8.150 nan 0.000 0.459 141 D N -1.192 119.205 120.400 -0.004 0.000 2.117 141 D HA -0.245 4.396 4.640 0.001 0.000 0.198 141 D C 1.820 178.145 176.300 0.041 0.000 0.982 141 D CA 1.567 55.564 54.000 -0.004 0.000 0.828 141 D CB -0.839 39.945 40.800 -0.027 0.000 0.967 141 D HN 0.567 nan 8.370 nan 0.000 0.464 142 Y N 1.597 121.881 120.300 -0.026 0.000 2.163 142 Y HA -0.188 4.362 4.550 0.001 0.000 0.288 142 Y C 2.505 178.398 175.900 -0.012 0.000 1.136 142 Y CA 1.895 59.984 58.100 -0.018 0.000 1.147 142 Y CB -0.189 38.268 38.460 -0.005 0.000 0.987 142 Y HN -0.171 nan 8.280 nan 0.000 0.509 143 Q N 0.485 120.325 119.800 0.068 0.000 2.096 143 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 143 Q C 2.438 178.372 176.000 -0.111 0.000 0.982 143 Q CA 1.856 57.633 55.803 -0.043 0.000 0.850 143 Q CB -0.686 28.092 28.738 0.066 0.000 0.901 143 Q HN 0.569 nan 8.270 nan 0.000 0.422 144 L N 0.279 121.460 121.223 -0.070 0.000 2.156 144 L HA -0.129 4.212 4.340 0.001 0.000 0.208 144 L C 2.396 179.203 176.870 -0.105 0.000 1.095 144 L CA 1.078 55.876 54.840 -0.071 0.000 0.770 144 L CB -0.478 41.554 42.059 -0.045 0.000 0.914 144 L HN 0.195 nan 8.230 nan 0.000 0.439 145 T N -0.511 113.958 114.554 -0.143 0.000 2.684 145 T HA -0.273 4.078 4.350 0.001 0.000 0.267 145 T C 1.908 176.485 174.700 -0.204 0.000 1.036 145 T CA 1.666 63.666 62.100 -0.167 0.000 1.148 145 T CB -0.087 68.671 68.868 -0.183 0.000 0.863 145 T HN 0.266 nan 8.240 nan 0.000 0.436 146 K N 0.686 120.905 120.400 -0.303 0.000 2.001 146 K HA 0.005 4.326 4.320 0.001 0.000 0.208 146 K C 2.319 178.829 176.600 -0.150 0.000 1.048 146 K CA 1.050 57.177 56.287 -0.268 0.000 0.932 146 K CB -0.314 31.953 32.500 -0.389 0.000 0.715 146 K HN 0.268 nan 8.250 nan 0.000 0.437 147 L N 0.950 122.101 121.223 -0.121 0.000 2.042 147 L HA -0.193 4.147 4.340 0.001 0.000 0.210 147 L C 2.298 179.133 176.870 -0.057 0.000 1.076 147 L CA 1.137 55.936 54.840 -0.070 0.000 0.749 147 L CB -0.283 41.747 42.059 -0.048 0.000 0.893 147 L HN 0.246 nan 8.230 nan 0.000 0.432 148 L N -0.626 120.559 121.223 -0.063 0.000 2.509 148 L HA 0.134 4.474 4.340 0.001 0.000 0.222 148 L C 1.255 178.096 176.870 -0.049 0.000 1.123 148 L CA 0.389 55.202 54.840 -0.045 0.000 0.856 148 L CB -0.408 41.627 42.059 -0.040 0.000 0.985 148 L HN 0.464 nan 8.230 nan 0.000 0.456 149 G N 1.288 110.046 108.800 -0.070 0.000 2.272 149 G HA2 -0.264 3.696 3.960 0.001 0.000 0.280 149 G HA3 -0.264 3.696 3.960 0.001 0.000 0.280 149 G C 0.144 174.996 174.900 -0.080 0.000 1.067 149 G CA -0.091 44.965 45.100 -0.073 0.000 0.902 149 G HN 0.210 nan 8.290 nan 0.000 0.500 150 L N -0.464 120.701 121.223 -0.097 0.000 2.476 150 L HA 0.420 4.761 4.340 0.001 0.000 0.255 150 L C 1.529 178.289 176.870 -0.183 0.000 1.218 150 L CA -0.950 53.823 54.840 -0.111 0.000 0.819 150 L CB 0.250 42.248 42.059 -0.102 0.000 1.119 150 L HN 0.148 nan 8.230 nan 0.000 0.485 151 R N 1.723 122.056 120.500 -0.278 0.000 2.643 151 R HA 0.071 4.412 4.340 0.001 0.000 0.270 151 R C -1.527 174.489 176.300 -0.474 0.000 1.061 151 R CA -1.401 54.387 56.100 -0.520 0.000 1.107 151 R CB 0.072 29.730 30.300 -1.070 0.000 0.999 151 R HN 0.389 nan 8.270 nan 0.000 0.460 152 P HA -0.110 nan 4.420 nan 0.000 0.222 152 P C 0.480 177.729 177.300 -0.084 0.000 1.147 152 P CA 1.358 64.365 63.100 -0.155 0.000 0.790 152 P CB -0.080 31.600 31.700 -0.034 0.000 0.780 153 Y N -2.145 118.145 120.300 -0.017 0.000 2.470 153 Y HA 0.399 4.950 4.550 0.001 0.000 0.284 153 Y C 0.794 176.665 175.900 -0.049 0.000 1.188 153 Y CA -1.397 56.686 58.100 -0.029 0.000 1.269 153 Y CB -1.215 37.230 38.460 -0.026 0.000 1.094 153 Y HN -0.321 nan 8.280 nan 0.000 0.518 154 V N 2.751 122.599 119.914 -0.110 0.000 2.763 154 V HA 0.015 4.135 4.120 0.001 0.000 0.306 154 V C 0.081 176.149 176.094 -0.044 0.000 1.059 154 V CA -0.532 61.727 62.300 -0.067 0.000 1.138 154 V CB 0.542 32.310 31.823 -0.091 0.000 0.940 154 V HN 0.453 nan 8.190 nan 0.000 0.489 155 K N 6.986 127.337 120.400 -0.081 0.000 2.285 155 K HA 0.450 4.770 4.320 0.001 0.000 0.286 155 K C -0.356 176.225 176.600 -0.033 0.000 1.072 155 K CA -0.135 56.094 56.287 -0.096 0.000 0.913 155 K CB 0.849 33.255 32.500 -0.157 0.000 1.067 155 K HN 0.634 nan 8.250 nan 0.000 0.479 156 R N 2.275 122.651 120.500 -0.206 0.000 2.532 156 R HA 0.352 4.692 4.340 0.001 0.000 0.295 156 R C -1.003 174.981 176.300 -0.528 0.000 0.968 156 R CA -0.773 55.224 56.100 -0.172 0.000 0.916 156 R CB 1.031 31.275 30.300 -0.093 0.000 1.124 156 R HN 0.457 nan 8.270 nan 0.000 0.463 157 Y N 1.830 122.126 120.300 -0.007 0.000 2.402 157 Y HA 0.282 4.832 4.550 0.001 0.000 0.325 157 Y C -0.335 175.527 175.900 -0.065 0.000 1.009 157 Y CA -0.861 57.228 58.100 -0.018 0.000 1.278 157 Y CB 1.627 40.082 38.460 -0.007 0.000 1.105 157 Y HN 0.362 nan 8.280 nan 0.000 0.476 158 M N 5.202 124.783 119.600 -0.032 0.000 2.069 158 M HA 0.469 4.949 4.480 0.001 0.000 0.349 158 M C -1.549 174.651 176.300 -0.167 0.000 1.194 158 M CA -0.631 54.571 55.300 -0.163 0.000 1.081 158 M CB 0.369 32.848 32.600 -0.201 0.000 1.500 158 M HN 0.361 nan 8.290 nan 0.000 0.438 159 M N 5.949 125.444 119.600 -0.175 0.000 2.111 159 M HA 0.301 4.781 4.480 0.001 0.000 0.351 159 M C -1.431 174.798 176.300 -0.117 0.000 1.214 159 M CA -0.215 55.034 55.300 -0.085 0.000 1.120 159 M CB -0.680 31.897 32.600 -0.038 0.000 1.443 159 M HN 0.476 nan 8.290 nan 0.000 0.429 160 Y N 1.184 121.491 120.300 0.013 0.000 2.457 160 Y HA 0.329 4.880 4.550 0.001 0.000 0.333 160 Y C 1.066 176.965 175.900 -0.002 0.000 1.119 160 Y CA -0.416 57.686 58.100 0.004 0.000 1.143 160 Y CB 1.266 39.733 38.460 0.011 0.000 1.230 160 Y HN 0.688 nan 8.280 nan 0.000 0.469 161 Q N 0.690 120.619 119.800 0.216 0.000 2.457 161 Q HA -0.252 4.088 4.340 0.001 0.000 0.283 161 Q C 0.647 176.671 176.000 0.040 0.000 1.234 161 Q CA 0.783 56.645 55.803 0.098 0.000 0.877 161 Q CB -0.663 28.125 28.738 0.083 0.000 1.250 161 Q HN 0.777 nan 8.270 nan 0.000 0.481 162 Q N -1.058 118.725 119.800 -0.028 0.000 2.062 162 Q HA 0.238 4.578 4.340 0.001 0.000 0.196 162 Q C 1.264 177.017 176.000 -0.411 0.000 0.967 162 Q CA 1.471 57.170 55.803 -0.173 0.000 0.832 162 Q CB 0.120 28.731 28.738 -0.212 0.000 0.899 162 Q HN 0.691 nan 8.270 nan 0.000 0.442 163 G N -0.470 108.142 108.800 -0.313 0.000 2.592 163 G HA2 -0.082 3.879 3.960 0.001 0.000 0.684 163 G HA3 -0.082 3.879 3.960 0.001 0.000 0.684 163 G C 0.314 174.936 174.900 -0.464 0.000 1.291 163 G CA -0.020 44.893 45.100 -0.313 0.000 0.891 163 G HN 0.336 nan 8.290 nan 0.000 0.544 164 A N -0.639 122.014 122.820 -0.279 0.000 2.168 164 A HA 0.364 4.684 4.320 0.001 0.000 0.215 164 A C 1.904 179.219 177.584 -0.448 0.000 1.152 164 A CA 2.268 54.093 52.037 -0.354 0.000 0.716 164 A CB -0.650 18.193 19.000 -0.261 0.000 0.794 164 A HN 1.755 nan 8.150 nan 0.000 0.465 165 F N -1.935 117.918 119.950 -0.162 0.000 2.780 165 F HA 0.460 4.988 4.527 0.001 0.000 0.299 165 F C 1.716 177.443 175.800 -0.123 0.000 1.146 165 F CA -0.009 57.904 58.000 -0.145 0.000 1.428 165 F CB -0.660 38.323 39.000 -0.029 0.000 1.115 165 F HN 0.101 nan 8.300 nan 0.000 0.583 166 A N 1.028 123.643 122.820 -0.340 0.000 2.235 166 A HA 0.289 4.610 4.320 0.001 0.000 0.208 166 A C 2.331 179.862 177.584 -0.089 0.000 1.172 166 A CA 0.739 52.667 52.037 -0.181 0.000 0.786 166 A CB -1.486 17.317 19.000 -0.328 0.000 0.804 166 A HN 0.496 nan 8.150 nan 0.000 0.479 167 G N -0.152 108.591 108.800 -0.095 0.000 2.422 167 G HA2 0.064 4.024 3.960 0.001 0.000 0.218 167 G HA3 0.064 4.024 3.960 0.001 0.000 0.218 167 G C 1.404 176.276 174.900 -0.047 0.000 1.140 167 G CA 1.048 46.112 45.100 -0.060 0.000 0.775 167 G HN 0.577 nan 8.290 nan 0.000 0.545 168 G N 0.388 109.173 108.800 -0.027 0.000 2.394 168 G HA2 -0.095 3.866 3.960 0.001 0.000 0.215 168 G HA3 -0.095 3.866 3.960 0.001 0.000 0.215 168 G C 1.830 176.723 174.900 -0.013 0.000 1.165 168 G CA 1.636 46.718 45.100 -0.030 0.000 0.784 168 G HN 0.355 nan 8.290 nan 0.000 0.535 169 T N 1.400 115.986 114.554 0.055 0.000 2.720 169 T HA -0.180 4.170 4.350 0.001 0.000 0.268 169 T C 2.684 177.371 174.700 -0.021 0.000 1.037 169 T CA 1.929 64.058 62.100 0.049 0.000 1.144 169 T CB -0.537 68.414 68.868 0.138 0.000 0.864 169 T HN 0.343 nan 8.240 nan 0.000 0.444 170 V N 0.232 120.123 119.914 -0.039 0.000 2.515 170 V HA -0.024 4.097 4.120 0.001 0.000 0.250 170 V C 2.284 178.323 176.094 -0.092 0.000 1.058 170 V CA 1.283 63.542 62.300 -0.068 0.000 1.064 170 V CB -1.182 30.601 31.823 -0.066 0.000 0.675 170 V HN 0.412 nan 8.190 nan 0.000 0.461 171 L N 0.067 121.240 121.223 -0.085 0.000 2.027 171 L HA -0.106 4.234 4.340 0.001 0.000 0.206 171 L C 3.012 179.814 176.870 -0.112 0.000 1.074 171 L CA 2.308 57.089 54.840 -0.097 0.000 0.745 171 L CB -0.616 41.389 42.059 -0.091 0.000 0.898 171 L HN 0.317 nan 8.230 nan 0.000 0.433 172 R N 0.229 120.662 120.500 -0.111 0.000 2.091 172 R HA -0.232 4.108 4.340 0.001 0.000 0.238 172 R C 2.280 178.496 176.300 -0.141 0.000 1.136 172 R CA 1.668 57.688 56.100 -0.133 0.000 0.959 172 R CB -0.249 29.975 30.300 -0.127 0.000 0.856 172 R HN 0.215 nan 8.270 nan 0.000 0.437 173 L N 0.362 121.502 121.223 -0.138 0.000 2.023 173 L HA 0.096 4.437 4.340 0.001 0.000 0.205 173 L C 2.271 179.000 176.870 -0.235 0.000 1.073 173 L CA 2.132 56.863 54.840 -0.181 0.000 0.745 173 L CB -0.819 41.135 42.059 -0.175 0.000 0.900 173 L HN 0.217 nan 8.230 nan 0.000 0.435 174 A N -0.377 122.314 122.820 -0.215 0.000 1.978 174 A HA -0.274 4.046 4.320 0.001 0.000 0.220 174 A C 2.437 179.898 177.584 -0.204 0.000 1.170 174 A CA 1.965 53.864 52.037 -0.231 0.000 0.636 174 A CB -0.705 18.188 19.000 -0.179 0.000 0.810 174 A HN 0.560 nan 8.150 nan 0.000 0.448 175 K N -0.478 119.826 120.400 -0.161 0.000 2.032 175 K HA -0.223 4.098 4.320 0.001 0.000 0.209 175 K C 1.213 177.729 176.600 -0.140 0.000 1.048 175 K CA 1.850 58.059 56.287 -0.131 0.000 0.927 175 K CB -0.212 32.222 32.500 -0.111 0.000 0.712 175 K HN 0.363 nan 8.250 nan 0.000 0.441 176 D N 0.671 120.977 120.400 -0.157 0.000 2.149 176 D HA -0.089 4.552 4.640 0.001 0.000 0.201 176 D C 2.004 178.201 176.300 -0.171 0.000 0.972 176 D CA 0.791 54.706 54.000 -0.141 0.000 0.835 176 D CB -0.007 40.716 40.800 -0.129 0.000 0.966 176 D HN 0.240 nan 8.370 nan 0.000 0.476 177 L N 0.526 121.591 121.223 -0.263 0.000 2.027 177 L HA -0.104 4.236 4.340 0.001 0.000 0.206 177 L C 2.509 179.157 176.870 -0.370 0.000 1.074 177 L CA 1.172 55.782 54.840 -0.384 0.000 0.745 177 L CB -0.447 41.244 42.059 -0.612 0.000 0.898 177 L HN -0.026 nan 8.230 nan 0.000 0.433 178 A N -0.124 122.522 122.820 -0.290 0.000 1.897 178 A HA -0.173 4.147 4.320 0.001 0.000 0.215 178 A C 2.137 179.653 177.584 -0.114 0.000 1.181 178 A CA 1.361 53.278 52.037 -0.200 0.000 0.620 178 A CB -0.338 18.569 19.000 -0.156 0.000 0.821 178 A HN 0.420 nan 8.150 nan 0.000 0.443 179 E N -0.820 119.322 120.200 -0.098 0.000 2.216 179 E HA -0.110 4.240 4.350 0.001 0.000 0.192 179 E C 1.261 177.837 176.600 -0.039 0.000 0.988 179 E CA 0.838 57.204 56.400 -0.055 0.000 0.834 179 E CB -0.057 29.613 29.700 -0.049 0.000 0.772 179 E HN 0.591 nan 8.360 nan 0.000 0.479 180 N N 0.446 119.115 118.700 -0.050 0.000 2.280 180 N HA 0.004 4.744 4.740 0.001 0.000 0.192 180 N C -0.874 174.638 175.510 0.003 0.000 1.109 180 N CA 0.129 53.167 53.050 -0.020 0.000 0.855 180 N CB 0.509 38.984 38.487 -0.020 0.000 0.974 180 N HN -0.051 nan 8.380 nan 0.000 0.482 181 N N 0.856 119.556 118.700 0.001 0.000 2.540 181 N HA 0.043 4.783 4.740 0.001 0.000 0.275 181 N C -1.319 174.219 175.510 0.046 0.000 1.053 181 N CA -0.414 52.664 53.050 0.047 0.000 0.876 181 N CB 1.794 40.349 38.487 0.113 0.000 1.284 181 N HN 0.121 nan 8.380 nan 0.000 0.518 182 K N 0.618 121.046 120.400 0.046 0.000 2.472 182 K HA 0.064 4.385 4.320 0.001 0.000 0.280 182 K C 1.073 177.712 176.600 0.064 0.000 1.028 182 K CA 1.279 57.593 56.287 0.044 0.000 1.045 182 K CB 0.077 32.599 32.500 0.037 0.000 0.902 182 K HN 0.783 nan 8.250 nan 0.000 0.478 183 G N 2.150 110.988 108.800 0.064 0.000 2.225 183 G HA2 -0.320 3.640 3.960 0.001 0.000 0.254 183 G HA3 -0.320 3.640 3.960 0.001 0.000 0.254 183 G C 0.176 175.143 174.900 0.113 0.000 0.988 183 G CA 0.113 45.265 45.100 0.087 0.000 0.625 183 G HN 0.951 nan 8.290 nan 0.000 0.527 184 A N 0.542 123.426 122.820 0.106 0.000 2.511 184 A HA 0.592 4.912 4.320 0.001 0.000 0.242 184 A C 0.663 178.292 177.584 0.074 0.000 1.069 184 A CA 0.530 52.652 52.037 0.141 0.000 0.763 184 A CB 0.234 19.270 19.000 0.060 0.000 1.001 184 A HN 0.411 nan 8.150 nan 0.000 0.498 185 R N 2.054 122.617 120.500 0.104 0.000 2.483 185 R HA 0.416 4.757 4.340 0.001 0.000 0.303 185 R C -1.547 174.719 176.300 -0.057 0.000 0.987 185 R CA -0.534 55.550 56.100 -0.027 0.000 0.881 185 R CB 1.503 31.804 30.300 0.003 0.000 1.177 185 R HN 0.457 nan 8.270 nan 0.000 0.451 186 V N 4.453 124.276 119.914 -0.152 0.000 2.370 186 V HA 0.296 4.416 4.120 0.001 0.000 0.279 186 V C 0.099 176.083 176.094 -0.182 0.000 1.029 186 V CA -0.951 61.279 62.300 -0.118 0.000 0.870 186 V CB 1.520 33.238 31.823 -0.175 0.000 0.984 186 V HN 0.472 nan 8.190 nan 0.000 0.451 187 L N 7.160 128.308 121.223 -0.125 0.000 2.281 187 L HA 0.559 4.900 4.340 0.001 0.000 0.285 187 L C -0.283 176.534 176.870 -0.090 0.000 1.074 187 L CA 0.403 55.161 54.840 -0.136 0.000 0.817 187 L CB 1.307 43.307 42.059 -0.099 0.000 1.168 187 L HN 0.462 nan 8.230 nan 0.000 0.434 188 V N 6.128 125.978 119.914 -0.106 0.000 2.384 188 V HA 0.556 4.676 4.120 0.001 0.000 0.287 188 V C -0.466 175.585 176.094 -0.072 0.000 1.020 188 V CA -0.634 61.616 62.300 -0.084 0.000 0.850 188 V CB 1.713 33.479 31.823 -0.096 0.000 0.987 188 V HN 0.523 nan 8.190 nan 0.000 0.436 189 V N 3.889 123.769 119.914 -0.056 0.000 2.483 189 V HA 0.390 4.511 4.120 0.001 0.000 0.297 189 V C -0.376 175.693 176.094 -0.040 0.000 1.027 189 V CA -0.432 61.839 62.300 -0.049 0.000 0.855 189 V CB 1.840 33.638 31.823 -0.043 0.000 0.995 189 V HN 0.961 nan 8.190 nan 0.000 0.424 190 C N 3.462 122.746 119.300 -0.027 0.000 2.303 190 C HA 0.763 5.224 4.460 0.001 0.000 0.326 190 C C 0.543 175.540 174.990 0.013 0.000 1.285 190 C CA -0.338 58.672 59.018 -0.014 0.000 1.675 190 C CB 0.873 28.609 27.740 -0.006 0.000 2.289 190 C HN 0.864 nan 8.230 nan 0.000 0.512 191 S N 3.083 118.789 115.700 0.009 0.000 2.736 191 S HA 0.503 4.974 4.470 0.001 0.000 0.285 191 S C -1.271 173.346 174.600 0.027 0.000 1.163 191 S CA -0.332 57.884 58.200 0.027 0.000 1.025 191 S CB 0.414 63.623 63.200 0.016 0.000 1.030 191 S HN 0.761 nan 8.310 nan 0.000 0.486 192 E N 3.003 123.225 120.200 0.037 0.000 2.224 192 E HA 0.477 4.827 4.350 0.001 0.000 0.265 192 E C -1.273 175.356 176.600 0.048 0.000 0.878 192 E CA -0.635 55.788 56.400 0.037 0.000 0.759 192 E CB 2.097 31.813 29.700 0.027 0.000 1.164 192 E HN 0.402 nan 8.360 nan 0.000 0.414 193 V N 2.271 122.212 119.914 0.046 0.000 2.482 193 V HA 0.139 4.260 4.120 0.001 0.000 0.295 193 V C 1.155 177.291 176.094 0.070 0.000 1.026 193 V CA -0.605 61.721 62.300 0.044 0.000 0.856 193 V CB 1.643 33.442 31.823 -0.040 0.000 1.001 193 V HN 0.829 nan 8.190 nan 0.000 0.424 194 T N 0.619 115.247 114.554 0.123 0.000 3.163 194 T HA -0.004 4.346 4.350 0.001 0.000 0.260 194 T C 1.695 176.495 174.700 0.166 0.000 1.156 194 T CA 0.831 63.024 62.100 0.156 0.000 1.072 194 T CB 0.092 69.086 68.868 0.209 0.000 0.937 194 T HN 0.753 nan 8.240 nan 0.000 0.528 195 A N 0.919 123.814 122.820 0.124 0.000 2.024 195 A HA 0.051 4.371 4.320 0.001 0.000 0.220 195 A C 2.444 180.089 177.584 0.102 0.000 1.164 195 A CA 1.276 53.388 52.037 0.124 0.000 0.643 195 A CB -0.932 18.102 19.000 0.056 0.000 0.806 195 A HN 0.465 nan 8.150 nan 0.000 0.451 196 V N 0.242 120.194 119.914 0.064 0.000 2.871 196 V HA -0.090 4.030 4.120 0.001 0.000 0.256 196 V C 2.372 178.490 176.094 0.040 0.000 1.082 196 V CA 2.473 64.799 62.300 0.042 0.000 1.105 196 V CB -0.327 31.509 31.823 0.022 0.000 0.713 196 V HN 0.815 nan 8.190 nan 0.000 0.473 197 T N -3.533 111.051 114.554 0.049 0.000 3.001 197 T HA 0.187 4.537 4.350 0.001 0.000 0.251 197 T C 0.522 175.226 174.700 0.006 0.000 1.040 197 T CA -0.264 61.822 62.100 -0.024 0.000 0.985 197 T CB -0.326 68.460 68.868 -0.137 0.000 1.011 197 T HN 0.268 nan 8.240 nan 0.000 0.509 198 F N 4.590 124.533 119.950 -0.011 0.000 2.572 198 F HA 0.404 4.931 4.527 0.001 0.000 0.370 198 F C 0.619 176.433 175.800 0.023 0.000 1.103 198 F CA -0.425 57.600 58.000 0.041 0.000 1.286 198 F CB 0.481 39.548 39.000 0.111 0.000 1.105 198 F HN 0.313 nan 8.300 nan 0.000 0.583 199 R N 3.923 124.088 120.500 -0.559 0.000 2.712 199 R HA 0.586 4.927 4.340 0.001 0.000 0.272 199 R C -0.703 175.361 176.300 -0.393 0.000 1.032 199 R CA -0.873 55.040 56.100 -0.312 0.000 0.874 199 R CB 0.349 30.520 30.300 -0.215 0.000 1.256 199 R HN 0.812 nan 8.270 nan 0.000 0.468 200 G N 0.913 109.576 108.800 -0.229 0.000 2.667 200 G HA2 0.425 4.386 3.960 0.001 0.000 0.250 200 G HA3 0.425 4.386 3.960 0.001 0.000 0.250 200 G C -2.249 172.580 174.900 -0.119 0.000 1.212 200 G CA -1.108 43.814 45.100 -0.296 0.000 0.874 200 G HN 0.505 nan 8.290 nan 0.000 0.561 201 P HA 0.322 nan 4.420 nan 0.000 0.282 201 P C -0.768 176.419 177.300 -0.187 0.000 1.249 201 P CA -0.322 62.646 63.100 -0.221 0.000 0.806 201 P CB 1.881 33.307 31.700 -0.455 0.000 0.984 202 S N 0.801 116.373 115.700 -0.214 0.000 2.575 202 S HA 0.293 4.763 4.470 0.001 0.000 0.278 202 S C 0.518 175.018 174.600 -0.167 0.000 1.139 202 S CA -0.620 57.427 58.200 -0.255 0.000 0.954 202 S CB 0.599 63.450 63.200 -0.582 0.000 1.054 202 S HN 0.458 nan 8.310 nan 0.000 0.483 203 D N 2.876 123.207 120.400 -0.116 0.000 2.371 203 D HA -0.063 4.578 4.640 0.001 0.000 0.221 203 D C 1.322 177.535 176.300 -0.146 0.000 0.986 203 D CA 1.227 55.176 54.000 -0.085 0.000 0.899 203 D CB -0.410 40.363 40.800 -0.045 0.000 0.902 203 D HN 0.534 nan 8.370 nan 0.000 0.530 204 T N -3.944 110.440 114.554 -0.283 0.000 3.105 204 T HA 0.164 4.514 4.350 0.001 0.000 0.253 204 T C -0.042 174.241 174.700 -0.695 0.000 1.047 204 T CA -0.377 61.454 62.100 -0.448 0.000 0.944 204 T CB -0.544 68.022 68.868 -0.504 0.000 1.016 204 T HN 0.237 nan 8.240 nan 0.000 0.544 205 H N 0.561 119.535 119.070 -0.160 0.000 2.511 205 H HA 0.460 5.016 4.556 0.001 0.000 0.228 205 H C 0.867 176.159 175.328 -0.059 0.000 1.424 205 H CA -0.498 55.476 56.048 -0.123 0.000 1.321 205 H CB 0.255 29.856 29.762 -0.269 0.000 1.720 205 H HN 0.068 nan 8.280 nan 0.000 0.512 206 L N 0.409 121.660 121.223 0.047 0.000 2.275 206 L HA -0.145 4.195 4.340 0.001 0.000 0.215 206 L C 1.829 178.774 176.870 0.124 0.000 1.119 206 L CA 1.038 55.926 54.840 0.079 0.000 0.790 206 L CB -0.131 41.965 42.059 0.061 0.000 0.919 206 L HN 0.586 nan 8.230 nan 0.000 0.443 207 D N -1.084 119.390 120.400 0.124 0.000 2.144 207 D HA -0.206 4.434 4.640 0.001 0.000 0.200 207 D C 2.169 178.617 176.300 0.248 0.000 0.978 207 D CA 1.406 55.492 54.000 0.143 0.000 0.833 207 D CB -0.341 40.492 40.800 0.055 0.000 0.961 207 D HN 0.139 nan 8.370 nan 0.000 0.470 208 S N -0.579 115.246 115.700 0.207 0.000 2.383 208 S HA -0.080 4.390 4.470 0.001 0.000 0.227 208 S C 1.821 176.491 174.600 0.117 0.000 1.026 208 S CA 0.411 58.737 58.200 0.210 0.000 0.981 208 S CB -0.425 62.913 63.200 0.229 0.000 0.818 208 S HN 0.216 nan 8.310 nan 0.000 0.472 209 L N 1.707 123.002 121.223 0.120 0.000 2.046 209 L HA 0.024 4.365 4.340 0.001 0.000 0.208 209 L C 2.300 179.276 176.870 0.178 0.000 1.077 209 L CA 1.514 56.410 54.840 0.094 0.000 0.747 209 L CB -0.841 41.298 42.059 0.134 0.000 0.896 209 L HN 0.192 nan 8.230 nan 0.000 0.432 210 V N 0.174 120.216 119.914 0.213 0.000 2.282 210 V HA -0.312 3.809 4.120 0.001 0.000 0.249 210 V C 2.599 178.802 176.094 0.182 0.000 1.057 210 V CA 2.009 64.449 62.300 0.234 0.000 1.032 210 V CB -1.599 30.389 31.823 0.275 0.000 0.645 210 V HN 0.659 nan 8.190 nan 0.000 0.447 211 G N -0.970 107.832 108.800 0.003 0.000 2.442 211 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 211 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 211 G C 1.399 176.172 174.900 -0.210 0.000 1.141 211 G CA 0.600 45.413 45.100 -0.479 0.000 0.763 211 G HN 0.513 nan 8.290 nan 0.000 0.554 212 Q N 0.417 120.151 119.800 -0.110 0.000 2.291 212 Q HA 0.076 4.416 4.340 0.001 0.000 0.205 212 Q C 2.688 178.826 176.000 0.231 0.000 0.970 212 Q CA 1.145 56.916 55.803 -0.054 0.000 0.876 212 Q CB -0.454 28.031 28.738 -0.422 0.000 0.935 212 Q HN 0.507 nan 8.270 nan 0.000 0.455 213 A N -0.087 122.914 122.820 0.301 0.000 2.072 213 A HA 0.070 4.391 4.320 0.001 0.000 0.216 213 A C 1.931 179.545 177.584 0.050 0.000 1.156 213 A CA 0.532 52.642 52.037 0.122 0.000 0.701 213 A CB -0.031 18.942 19.000 -0.047 0.000 0.816 213 A HN 0.284 nan 8.150 nan 0.000 0.458 214 L N -2.475 118.842 121.223 0.156 0.000 2.547 214 L HA 0.308 4.648 4.340 0.001 0.000 0.218 214 L C -0.206 176.734 176.870 0.116 0.000 1.048 214 L CA -0.317 54.597 54.840 0.125 0.000 0.859 214 L CB -0.119 42.040 42.059 0.167 0.000 1.128 214 L HN 0.159 nan 8.230 nan 0.000 0.483 215 F N 1.373 121.271 119.950 -0.086 0.000 2.467 215 F HA 0.506 5.034 4.527 0.001 0.000 0.362 215 F C 0.962 176.738 175.800 -0.040 0.000 1.090 215 F CA -0.669 57.289 58.000 -0.069 0.000 1.202 215 F CB 0.521 39.455 39.000 -0.110 0.000 1.113 215 F HN -0.166 nan 8.300 nan 0.000 0.541 216 G N 1.831 110.676 108.800 0.076 0.000 2.730 216 G HA2 0.562 4.522 3.960 0.001 0.000 0.289 216 G HA3 0.562 4.522 3.960 0.001 0.000 0.289 216 G C -1.699 173.243 174.900 0.070 0.000 1.341 216 G CA -0.833 44.304 45.100 0.062 0.000 0.932 216 G HN 0.364 nan 8.290 nan 0.000 0.481 217 D N -0.975 119.489 120.400 0.106 0.000 2.228 217 D HA 0.732 5.372 4.640 0.001 0.000 0.247 217 D C 0.386 176.729 176.300 0.072 0.000 0.995 217 D CA 0.237 54.299 54.000 0.102 0.000 0.903 217 D CB 1.849 42.740 40.800 0.152 0.000 1.205 217 D HN 0.841 nan 8.370 nan 0.000 0.459 218 G N -1.157 107.673 108.800 0.050 0.000 2.355 218 G HA2 0.615 4.575 3.960 0.001 0.000 0.296 218 G HA3 0.615 4.575 3.960 0.001 0.000 0.296 218 G C -1.943 173.050 174.900 0.154 0.000 1.507 218 G CA -0.365 44.786 45.100 0.084 0.000 0.823 218 G HN 0.583 nan 8.290 nan 0.000 0.569 219 A N -0.866 122.102 122.820 0.247 0.000 2.454 219 A HA 1.093 5.414 4.320 0.001 0.000 0.302 219 A C -0.177 177.479 177.584 0.120 0.000 1.079 219 A CA 0.076 52.212 52.037 0.164 0.000 0.731 219 A CB 1.769 20.807 19.000 0.064 0.000 1.299 219 A HN 2.509 nan 8.150 nan 0.000 0.413 220 A N 0.169 123.009 122.820 0.033 0.000 2.449 220 A HA 0.920 5.241 4.320 0.001 0.000 0.302 220 A C -0.366 177.160 177.584 -0.097 0.000 1.048 220 A CA 0.062 52.014 52.037 -0.143 0.000 0.708 220 A CB 1.447 20.355 19.000 -0.154 0.000 1.274 220 A HN 2.468 nan 8.150 nan 0.000 0.410 221 A N 1.548 124.290 122.820 -0.130 0.000 2.401 221 A HA 0.854 5.174 4.320 0.001 0.000 0.310 221 A C -1.008 176.510 177.584 -0.109 0.000 1.075 221 A CA -0.451 51.525 52.037 -0.100 0.000 0.746 221 A CB 0.968 19.915 19.000 -0.088 0.000 1.277 221 A HN 0.916 nan 8.150 nan 0.000 0.425 222 L N 1.823 122.979 121.223 -0.111 0.000 2.333 222 L HA 0.607 4.948 4.340 0.001 0.000 0.263 222 L C -0.925 175.833 176.870 -0.187 0.000 1.014 222 L CA -0.875 53.890 54.840 -0.124 0.000 0.820 222 L CB 1.867 43.862 42.059 -0.107 0.000 1.352 222 L HN 0.463 nan 8.230 nan 0.000 0.421 223 I N 2.340 122.759 120.570 -0.252 0.000 2.378 223 I HA 0.442 4.612 4.170 0.001 0.000 0.291 223 I C -0.366 175.550 176.117 -0.334 0.000 0.992 223 I CA -0.498 60.540 61.300 -0.437 0.000 1.154 223 I CB 1.914 39.407 38.000 -0.845 0.000 1.315 223 I HN 0.191 nan 8.210 nan 0.000 0.448 224 V N 5.157 124.897 119.914 -0.290 0.000 2.540 224 V HA 0.920 5.040 4.120 0.001 0.000 0.302 224 V C 0.283 176.266 176.094 -0.185 0.000 1.035 224 V CA -0.397 61.786 62.300 -0.195 0.000 0.873 224 V CB 1.943 33.672 31.823 -0.156 0.000 0.992 224 V HN 0.967 nan 8.190 nan 0.000 0.428 225 G N 2.211 110.939 108.800 -0.120 0.000 2.698 225 G HA2 0.593 4.553 3.960 0.001 0.000 0.293 225 G HA3 0.593 4.553 3.960 0.001 0.000 0.293 225 G C -1.154 173.725 174.900 -0.034 0.000 1.437 225 G CA -0.456 44.601 45.100 -0.073 0.000 0.852 225 G HN 0.575 nan 8.290 nan 0.000 0.499 226 S N 0.114 115.801 115.700 -0.022 0.000 2.687 226 S HA 0.542 5.013 4.470 0.001 0.000 0.283 226 S C -0.504 174.107 174.600 0.018 0.000 1.170 226 S CA -0.347 57.850 58.200 -0.005 0.000 1.008 226 S CB 1.058 64.251 63.200 -0.011 0.000 1.026 226 S HN 0.696 nan 8.310 nan 0.000 0.541 227 D N 1.066 121.477 120.400 0.019 0.000 2.828 227 D HA -0.091 4.549 4.640 0.001 0.000 0.241 227 D C -2.548 173.776 176.300 0.040 0.000 1.142 227 D CA 0.155 54.171 54.000 0.027 0.000 0.755 227 D CB -1.518 39.298 40.800 0.027 0.000 1.014 227 D HN 0.243 nan 8.370 nan 0.000 0.420 228 P HA 0.073 nan 4.420 nan 0.000 0.269 228 P C 0.231 177.559 177.300 0.046 0.000 1.209 228 P CA -0.433 62.702 63.100 0.059 0.000 0.776 228 P CB 0.745 32.475 31.700 0.049 0.000 0.876 229 V N 5.632 125.577 119.914 0.052 0.000 2.405 229 V HA 0.121 4.241 4.120 0.001 0.000 0.264 229 V C -1.891 174.212 176.094 0.014 0.000 1.048 229 V CA -1.431 60.885 62.300 0.027 0.000 0.966 229 V CB 0.140 31.974 31.823 0.019 0.000 1.015 229 V HN 0.548 nan 8.190 nan 0.000 0.477 230 P HA 0.071 nan 4.420 nan 0.000 0.262 230 P C 0.578 177.874 177.300 -0.007 0.000 1.182 230 P CA 0.417 63.517 63.100 -0.000 0.000 0.761 230 P CB 0.215 31.913 31.700 -0.003 0.000 0.795 231 E N 0.439 120.632 120.200 -0.010 0.000 3.870 231 E HA -0.270 4.080 4.350 0.001 0.000 0.329 231 E C 0.688 177.275 176.600 -0.023 0.000 0.702 231 E CA 0.772 57.162 56.400 -0.017 0.000 1.174 231 E CB -1.686 28.003 29.700 -0.019 0.000 1.619 231 E HN 0.337 nan 8.360 nan 0.000 0.441 232 I N 0.635 121.191 120.570 -0.023 0.000 2.729 232 I HA 0.064 4.235 4.170 0.001 0.000 0.256 232 I C 1.001 177.095 176.117 -0.038 0.000 1.115 232 I CA 0.924 62.197 61.300 -0.043 0.000 1.446 232 I CB 0.202 38.171 38.000 -0.053 0.000 1.176 232 I HN 0.035 nan 8.210 nan 0.000 0.446 233 E N 1.155 121.357 120.200 0.005 0.000 2.250 233 E HA 0.337 4.688 4.350 0.001 0.000 0.269 233 E C -0.180 176.449 176.600 0.049 0.000 1.018 233 E CA -0.654 55.785 56.400 0.066 0.000 0.873 233 E CB 1.481 31.269 29.700 0.148 0.000 1.134 233 E HN -0.067 nan 8.360 nan 0.000 0.403 234 K N 2.912 123.352 120.400 0.067 0.000 2.621 234 K HA 0.315 4.636 4.320 0.001 0.000 0.233 234 K C -2.768 173.831 176.600 -0.001 0.000 0.972 234 K CA -2.034 54.264 56.287 0.017 0.000 0.988 234 K CB 1.135 33.636 32.500 0.002 0.000 1.187 234 K HN 0.149 nan 8.250 nan 0.000 0.471 235 P HA 0.009 nan 4.420 nan 0.000 0.265 235 P C -0.040 177.190 177.300 -0.117 0.000 1.187 235 P CA 0.191 63.263 63.100 -0.047 0.000 0.766 235 P CB 0.704 32.376 31.700 -0.046 0.000 0.820 236 I N 0.595 121.073 120.570 -0.154 0.000 3.443 236 I HA 0.199 4.369 4.170 0.001 0.000 0.277 236 I C 0.130 175.874 176.117 -0.622 0.000 1.169 236 I CA 0.561 61.645 61.300 -0.360 0.000 1.419 236 I CB 0.194 38.033 38.000 -0.268 0.000 1.331 236 I HN 0.171 nan 8.210 nan 0.000 0.458 237 F N 0.442 120.371 119.950 -0.035 0.000 2.619 237 F HA 0.430 4.957 4.527 0.001 0.000 0.308 237 F C -0.508 175.286 175.800 -0.010 0.000 1.097 237 F CA -0.901 57.093 58.000 -0.010 0.000 0.953 237 F CB 1.619 40.638 39.000 0.032 0.000 1.287 237 F HN -0.209 nan 8.300 nan 0.000 0.446 238 E N 2.364 122.680 120.200 0.194 0.000 2.195 238 E HA 0.573 4.923 4.350 0.001 0.000 0.271 238 E C -0.974 175.692 176.600 0.109 0.000 0.923 238 E CA -0.870 55.590 56.400 0.099 0.000 0.790 238 E CB 2.198 31.922 29.700 0.040 0.000 1.155 238 E HN 0.467 nan 8.360 nan 0.000 0.402 239 M N 2.149 121.790 119.600 0.069 0.000 2.318 239 M HA 0.216 4.696 4.480 0.001 0.000 0.347 239 M C 0.220 176.572 176.300 0.087 0.000 1.175 239 M CA -0.267 55.068 55.300 0.058 0.000 1.075 239 M CB 1.573 34.176 32.600 0.005 0.000 1.614 239 M HN 0.386 nan 8.290 nan 0.000 0.456 240 V N 1.494 121.490 119.914 0.137 0.000 3.371 240 V HA 0.231 4.351 4.120 0.001 0.000 0.246 240 V C -0.624 175.601 176.094 0.218 0.000 1.303 240 V CA 0.197 62.612 62.300 0.191 0.000 1.156 240 V CB 0.693 32.713 31.823 0.328 0.000 0.929 240 V HN 0.914 nan 8.190 nan 0.000 0.459 241 W N 0.186 121.443 121.300 -0.071 0.000 3.419 241 W HA 0.543 5.203 4.660 0.001 0.000 0.298 241 W C -1.029 175.403 176.519 -0.145 0.000 1.260 241 W CA 0.034 57.309 57.345 -0.117 0.000 1.199 241 W CB 1.435 30.794 29.460 -0.168 0.000 1.349 241 W HN 0.020 nan 8.180 nan 0.000 0.557 242 T N 1.563 115.686 114.554 -0.718 0.000 2.896 242 T HA 0.927 5.277 4.350 0.001 0.000 0.297 242 T C -0.957 173.013 174.700 -1.216 0.000 1.108 242 T CA -0.362 61.329 62.100 -0.682 0.000 1.004 242 T CB 1.684 70.324 68.868 -0.381 0.000 1.159 242 T HN 1.321 nan 8.240 nan 0.000 0.499 243 A N 0.941 123.319 122.820 -0.737 0.000 2.594 243 A HA 0.855 5.175 4.320 0.001 0.000 0.291 243 A C -1.339 176.101 177.584 -0.241 0.000 1.105 243 A CA -0.870 50.846 52.037 -0.534 0.000 0.694 243 A CB 2.079 20.837 19.000 -0.402 0.000 1.291 243 A HN 1.004 nan 8.150 nan 0.000 0.410 244 Q N 0.150 119.844 119.800 -0.176 0.000 2.315 244 Q HA 0.668 5.008 4.340 0.001 0.000 0.273 244 Q C -1.465 174.477 176.000 -0.098 0.000 1.053 244 Q CA -0.322 55.403 55.803 -0.131 0.000 0.817 244 Q CB 2.415 31.058 28.738 -0.159 0.000 1.326 244 Q HN 0.909 nan 8.270 nan 0.000 0.423 245 T N 2.602 117.109 114.554 -0.079 0.000 2.843 245 T HA 0.602 4.952 4.350 0.001 0.000 0.302 245 T C -1.444 173.215 174.700 -0.069 0.000 1.232 245 T CA -0.458 61.609 62.100 -0.054 0.000 1.009 245 T CB 1.098 69.964 68.868 -0.003 0.000 1.254 245 T HN 0.531 nan 8.240 nan 0.000 0.504 246 I N 2.805 123.344 120.570 -0.051 0.000 2.330 246 I HA 0.559 4.729 4.170 0.001 0.000 0.289 246 I C 0.686 176.792 176.117 -0.019 0.000 1.001 246 I CA -0.931 60.342 61.300 -0.045 0.000 1.193 246 I CB 1.461 39.437 38.000 -0.041 0.000 1.345 246 I HN 0.759 nan 8.210 nan 0.000 0.461 247 A N 9.325 132.138 122.820 -0.012 0.000 2.477 247 A HA 0.443 4.763 4.320 0.001 0.000 0.246 247 A C -2.216 175.364 177.584 -0.006 0.000 1.078 247 A CA -0.994 51.039 52.037 -0.007 0.000 0.770 247 A CB -0.456 18.537 19.000 -0.011 0.000 1.011 247 A HN 0.444 nan 8.150 nan 0.000 0.494 248 P HA 0.105 nan 4.420 nan 0.000 0.272 248 P C -0.651 176.646 177.300 -0.004 0.000 1.223 248 P CA 0.133 63.231 63.100 -0.003 0.000 0.784 248 P CB 0.350 32.050 31.700 -0.001 0.000 0.923 249 D N -0.255 120.144 120.400 -0.002 0.000 2.772 249 D HA -0.123 4.518 4.640 0.001 0.000 0.233 249 D C 0.282 176.580 176.300 -0.003 0.000 1.143 249 D CA 1.505 55.503 54.000 -0.002 0.000 0.700 249 D CB -1.818 38.980 40.800 -0.004 0.000 1.076 249 D HN 0.568 nan 8.370 nan 0.000 0.430 250 S N -1.642 114.058 115.700 -0.001 0.000 2.846 250 S HA 0.146 4.617 4.470 0.001 0.000 0.249 250 S C 0.265 174.869 174.600 0.008 0.000 1.028 250 S CA -0.582 57.618 58.200 0.001 0.000 1.043 250 S CB 0.993 64.193 63.200 0.000 0.000 0.990 250 S HN 0.249 nan 8.310 nan 0.000 0.564 251 E N 1.532 121.737 120.200 0.008 0.000 2.480 251 E HA 0.376 4.727 4.350 0.001 0.000 0.258 251 E C 1.202 177.811 176.600 0.015 0.000 0.984 251 E CA 1.108 57.516 56.400 0.013 0.000 0.930 251 E CB -0.271 29.436 29.700 0.012 0.000 0.936 251 E HN 0.653 nan 8.360 nan 0.000 0.466 252 G N 3.012 111.825 108.800 0.021 0.000 2.153 252 G HA2 -0.379 3.582 3.960 0.001 0.000 0.252 252 G HA3 -0.379 3.582 3.960 0.001 0.000 0.252 252 G C 0.875 175.778 174.900 0.005 0.000 0.994 252 G CA 0.596 45.707 45.100 0.019 0.000 0.698 252 G HN 0.759 nan 8.290 nan 0.000 0.521 253 A N -0.702 122.121 122.820 0.006 0.000 1.877 253 A HA 0.397 4.718 4.320 0.001 0.000 0.216 253 A C 1.226 178.790 177.584 -0.032 0.000 1.186 253 A CA 1.619 53.653 52.037 -0.005 0.000 0.620 253 A CB -0.003 19.002 19.000 0.009 0.000 0.822 253 A HN 1.039 nan 8.150 nan 0.000 0.443 254 I N 0.886 121.447 120.570 -0.015 0.000 2.517 254 I HA 0.274 4.444 4.170 0.001 0.000 0.280 254 I C -1.990 174.107 176.117 -0.034 0.000 1.061 254 I CA -0.655 60.607 61.300 -0.062 0.000 1.091 254 I CB 1.793 39.818 38.000 0.042 0.000 1.205 254 I HN 0.118 nan 8.210 nan 0.000 0.459 255 D N 4.370 124.718 120.400 -0.087 0.000 2.350 255 D HA 0.715 5.355 4.640 0.001 0.000 0.245 255 D C -0.021 176.164 176.300 -0.193 0.000 1.036 255 D CA -0.473 53.459 54.000 -0.114 0.000 0.848 255 D CB 2.208 42.934 40.800 -0.124 0.000 1.307 255 D HN 0.554 nan 8.370 nan 0.000 0.469 256 G N 0.639 109.278 108.800 -0.268 0.000 2.723 256 G HA2 0.462 4.423 3.960 0.001 0.000 0.295 256 G HA3 0.462 4.423 3.960 0.001 0.000 0.295 256 G C -1.283 173.480 174.900 -0.228 0.000 1.464 256 G CA -0.633 44.376 45.100 -0.152 0.000 1.012 256 G HN 0.392 nan 8.290 nan 0.000 0.522 257 H N 2.072 121.238 119.070 0.159 0.000 2.489 257 H HA 0.378 4.935 4.556 0.001 0.000 0.343 257 H C -0.896 174.470 175.328 0.063 0.000 1.086 257 H CA -0.815 55.291 56.048 0.096 0.000 1.198 257 H CB 2.604 32.417 29.762 0.086 0.000 1.490 257 H HN 0.402 nan 8.280 nan 0.000 0.504 258 L N 4.645 125.958 121.223 0.150 0.000 2.255 258 L HA 0.308 4.649 4.340 0.001 0.000 0.289 258 L C -0.213 176.689 176.870 0.054 0.000 1.046 258 L CA -0.176 54.708 54.840 0.073 0.000 0.816 258 L CB -0.154 41.927 42.059 0.036 0.000 1.197 258 L HN 0.464 nan 8.230 nan 0.000 0.427 259 R N 2.940 123.463 120.500 0.039 0.000 3.018 259 R HA 0.354 4.694 4.340 0.001 0.000 0.243 259 R C 0.656 176.954 176.300 -0.003 0.000 1.315 259 R CA -0.741 55.370 56.100 0.019 0.000 1.039 259 R CB 0.472 30.787 30.300 0.025 0.000 1.315 259 R HN 0.536 nan 8.270 nan 0.000 0.492 260 E N 0.736 120.930 120.200 -0.011 0.000 2.265 260 E HA -0.094 4.256 4.350 0.001 0.000 0.196 260 E C 0.887 177.474 176.600 -0.023 0.000 0.996 260 E CA 1.479 57.869 56.400 -0.016 0.000 0.832 260 E CB 0.091 29.782 29.700 -0.016 0.000 0.756 260 E HN 0.550 nan 8.360 nan 0.000 0.491 261 A N 0.687 123.486 122.820 -0.035 0.000 2.415 261 A HA 0.465 4.785 4.320 0.001 0.000 0.248 261 A C 0.865 178.415 177.584 -0.057 0.000 1.299 261 A CA 0.523 52.525 52.037 -0.058 0.000 0.899 261 A CB -0.182 18.757 19.000 -0.102 0.000 0.997 261 A HN 0.254 nan 8.150 nan 0.000 0.506 262 G N -0.962 107.820 108.800 -0.030 0.000 2.587 262 G HA2 0.065 4.026 3.960 0.001 0.000 0.212 262 G HA3 0.065 4.026 3.960 0.001 0.000 0.212 262 G C -0.598 174.294 174.900 -0.012 0.000 1.327 262 G CA -0.253 44.835 45.100 -0.019 0.000 0.898 262 G HN 1.164 nan 8.290 nan 0.000 0.551 263 L N 1.734 122.951 121.223 -0.009 0.000 2.265 263 L HA 0.687 5.027 4.340 0.001 0.000 0.288 263 L C 1.350 178.205 176.870 -0.025 0.000 1.058 263 L CA 0.635 55.478 54.840 0.006 0.000 0.809 263 L CB 0.722 42.790 42.059 0.015 0.000 1.179 263 L HN 1.184 nan 8.230 nan 0.000 0.429 264 T N 1.731 116.284 114.554 -0.002 0.000 2.849 264 T HA 0.562 4.912 4.350 0.001 0.000 0.276 264 T C -0.555 174.122 174.700 -0.039 0.000 0.971 264 T CA -0.483 61.570 62.100 -0.078 0.000 0.949 264 T CB 1.149 69.996 68.868 -0.035 0.000 1.093 264 T HN 0.450 nan 8.240 nan 0.000 0.545 265 F N 1.452 121.147 119.950 -0.425 0.000 3.051 265 F HA 0.326 4.854 4.527 0.001 0.000 0.363 265 F C -1.151 174.448 175.800 -0.336 0.000 1.257 265 F CA -0.661 57.162 58.000 -0.295 0.000 1.126 265 F CB 0.927 39.769 39.000 -0.264 0.000 1.476 265 F HN 0.677 nan 8.300 nan 0.000 0.576 266 H N 7.347 126.246 119.070 -0.284 0.000 2.511 266 H HA 0.507 5.064 4.556 0.001 0.000 0.328 266 H C -0.891 174.260 175.328 -0.294 0.000 1.044 266 H CA -0.760 55.173 56.048 -0.192 0.000 1.212 266 H CB 2.293 32.026 29.762 -0.049 0.000 1.428 266 H HN 0.506 nan 8.280 nan 0.000 0.483 267 L N 3.953 125.084 121.223 -0.153 0.000 2.313 267 L HA 0.161 4.502 4.340 0.001 0.000 0.283 267 L C 0.342 177.192 176.870 -0.034 0.000 1.013 267 L CA -0.577 54.169 54.840 -0.157 0.000 0.816 267 L CB 1.903 43.861 42.059 -0.169 0.000 1.236 267 L HN 0.379 nan 8.230 nan 0.000 0.419 268 L N 2.644 123.854 121.223 -0.023 0.000 2.966 268 L HA 0.356 4.696 4.340 0.001 0.000 0.262 268 L C 0.418 177.289 176.870 0.001 0.000 1.165 268 L CA 0.882 55.724 54.840 0.002 0.000 0.978 268 L CB -0.113 41.952 42.059 0.011 0.000 1.337 268 L HN 0.575 nan 8.230 nan 0.000 0.563 269 K N -1.352 119.045 120.400 -0.005 0.000 1.757 269 K HA 0.317 4.638 4.320 0.001 0.000 0.294 269 K C -1.053 175.545 176.600 -0.002 0.000 0.907 269 K CA -0.695 55.591 56.287 -0.002 0.000 0.665 269 K CB 0.655 33.152 32.500 -0.004 0.000 3.156 269 K HN -0.229 nan 8.250 nan 0.000 1.117 270 D N 1.317 121.713 120.400 -0.007 0.000 2.446 270 D HA 0.191 4.831 4.640 0.001 0.000 0.251 270 D C 0.507 176.796 176.300 -0.018 0.000 1.137 270 D CA -0.272 53.723 54.000 -0.008 0.000 0.890 270 D CB 1.360 42.153 40.800 -0.011 0.000 1.071 270 D HN 0.192 nan 8.370 nan 0.000 0.528 271 V N 5.060 124.969 119.914 -0.009 0.000 2.255 271 V HA -0.116 4.005 4.120 0.001 0.000 0.247 271 V C -0.805 175.248 176.094 -0.068 0.000 1.051 271 V CA 1.610 63.897 62.300 -0.022 0.000 1.018 271 V CB -1.124 30.713 31.823 0.023 0.000 0.641 271 V HN 0.507 nan 8.190 nan 0.000 0.445 272 P HA -0.147 nan 4.420 nan 0.000 0.216 272 P C 1.709 178.952 177.300 -0.095 0.000 1.153 272 P CA 1.983 65.031 63.100 -0.088 0.000 0.858 272 P CB -0.354 31.317 31.700 -0.048 0.000 0.789 273 G N -0.447 108.315 108.800 -0.064 0.000 2.418 273 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 273 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 273 G C 1.540 176.398 174.900 -0.070 0.000 1.158 273 G CA 0.568 45.633 45.100 -0.057 0.000 0.771 273 G HN 0.237 nan 8.290 nan 0.000 0.545 274 I N 0.280 120.806 120.570 -0.072 0.000 2.252 274 I HA -0.127 4.043 4.170 0.001 0.000 0.245 274 I C 2.753 178.798 176.117 -0.119 0.000 1.102 274 I CA 0.383 61.638 61.300 -0.074 0.000 1.385 274 I CB -0.169 37.798 38.000 -0.055 0.000 1.064 274 I HN 0.025 nan 8.210 nan 0.000 0.414 275 V N 0.809 120.606 119.914 -0.195 0.000 2.307 275 V HA -0.258 3.863 4.120 0.001 0.000 0.245 275 V C 2.592 178.537 176.094 -0.249 0.000 1.045 275 V CA 2.284 64.385 62.300 -0.331 0.000 1.024 275 V CB -0.786 30.650 31.823 -0.644 0.000 0.651 275 V HN 0.592 nan 8.190 nan 0.000 0.449 276 S N -0.552 115.035 115.700 -0.187 0.000 2.453 276 S HA -0.139 4.331 4.470 0.001 0.000 0.231 276 S C 1.860 176.411 174.600 -0.081 0.000 1.005 276 S CA 0.975 59.099 58.200 -0.126 0.000 0.949 276 S CB -0.370 62.770 63.200 -0.099 0.000 0.774 276 S HN 0.587 nan 8.310 nan 0.000 0.510 277 K N 1.164 121.520 120.400 -0.073 0.000 2.217 277 K HA 0.148 4.469 4.320 0.001 0.000 0.202 277 K C 1.081 177.658 176.600 -0.038 0.000 1.051 277 K CA 0.822 57.082 56.287 -0.044 0.000 0.952 277 K CB -0.084 32.393 32.500 -0.038 0.000 0.736 277 K HN 0.413 nan 8.250 nan 0.000 0.453 278 N N 0.288 118.953 118.700 -0.059 0.000 2.184 278 N HA 0.022 4.762 4.740 0.001 0.000 0.206 278 N C 1.286 176.766 175.510 -0.051 0.000 1.151 278 N CA 0.151 53.177 53.050 -0.041 0.000 0.878 278 N CB 0.577 39.040 38.487 -0.040 0.000 1.014 278 N HN 0.059 nan 8.380 nan 0.000 0.512 279 I N 1.204 121.719 120.570 -0.092 0.000 2.439 279 I HA -0.141 4.030 4.170 0.001 0.000 0.251 279 I C 1.862 177.948 176.117 -0.051 0.000 1.139 279 I CA 1.345 62.563 61.300 -0.137 0.000 1.438 279 I CB -0.038 37.859 38.000 -0.172 0.000 1.085 279 I HN -0.047 nan 8.210 nan 0.000 0.427 280 T N 0.931 115.480 114.554 -0.009 0.000 2.777 280 T HA -0.223 4.128 4.350 0.001 0.000 0.266 280 T C 1.816 176.543 174.700 0.045 0.000 1.040 280 T CA 1.758 63.873 62.100 0.025 0.000 1.141 280 T CB -0.285 68.629 68.868 0.078 0.000 0.868 280 T HN 0.465 nan 8.240 nan 0.000 0.444 281 K N 1.755 122.181 120.400 0.044 0.000 2.097 281 K HA 0.027 4.348 4.320 0.001 0.000 0.206 281 K C 2.404 179.051 176.600 0.078 0.000 1.049 281 K CA 1.379 57.700 56.287 0.057 0.000 0.933 281 K CB -0.375 32.151 32.500 0.043 0.000 0.717 281 K HN 0.249 nan 8.250 nan 0.000 0.442 282 A N 1.520 124.394 122.820 0.091 0.000 1.898 282 A HA -0.027 4.294 4.320 0.001 0.000 0.216 282 A C 2.185 179.882 177.584 0.189 0.000 1.181 282 A CA 1.242 53.385 52.037 0.178 0.000 0.620 282 A CB -0.582 18.562 19.000 0.240 0.000 0.819 282 A HN 0.325 nan 8.150 nan 0.000 0.442 283 L N -0.184 121.122 121.223 0.138 0.000 2.056 283 L HA -0.144 4.196 4.340 0.001 0.000 0.207 283 L C 2.711 179.658 176.870 0.128 0.000 1.078 283 L CA 1.429 56.322 54.840 0.089 0.000 0.749 283 L CB -0.535 41.282 42.059 -0.403 0.000 0.901 283 L HN 0.441 nan 8.230 nan 0.000 0.433 284 V N -1.688 118.297 119.914 0.117 0.000 2.427 284 V HA -0.253 3.867 4.120 0.001 0.000 0.248 284 V C 2.170 178.261 176.094 -0.004 0.000 1.051 284 V CA 2.041 64.416 62.300 0.125 0.000 1.048 284 V CB -0.383 31.512 31.823 0.122 0.000 0.666 284 V HN 0.561 nan 8.190 nan 0.000 0.456 285 E N 0.541 120.727 120.200 -0.023 0.000 2.077 285 E HA -0.167 4.184 4.350 0.001 0.000 0.193 285 E C 2.181 178.487 176.600 -0.491 0.000 0.989 285 E CA 1.589 57.927 56.400 -0.102 0.000 0.800 285 E CB -0.385 29.368 29.700 0.090 0.000 0.746 285 E HN 0.754 nan 8.360 nan 0.000 0.452 286 A N -0.329 122.133 122.820 -0.597 0.000 1.897 286 A HA -0.059 4.262 4.320 0.001 0.000 0.215 286 A C 1.599 178.471 177.584 -1.187 0.000 1.181 286 A CA 0.954 52.204 52.037 -1.312 0.000 0.620 286 A CB -0.330 18.077 19.000 -0.987 0.000 0.821 286 A HN 0.335 nan 8.150 nan 0.000 0.443 287 F N -1.262 118.460 119.950 -0.380 0.000 2.720 287 F HA 0.225 4.752 4.527 0.001 0.000 0.301 287 F C 1.984 177.645 175.800 -0.232 0.000 1.103 287 F CA 0.433 58.257 58.000 -0.293 0.000 1.291 287 F CB 0.223 39.170 39.000 -0.087 0.000 1.086 287 F HN 0.117 nan 8.300 nan 0.000 0.592 288 E N 1.337 121.503 120.200 -0.057 0.000 2.077 288 E HA -0.127 4.224 4.350 0.001 0.000 0.193 288 E C -0.627 175.888 176.600 -0.141 0.000 0.989 288 E CA 1.382 57.741 56.400 -0.068 0.000 0.800 288 E CB -1.341 28.332 29.700 -0.044 0.000 0.746 288 E HN 0.162 nan 8.360 nan 0.000 0.452 289 P HA -0.084 nan 4.420 nan 0.000 0.222 289 P C 0.656 177.805 177.300 -0.251 0.000 1.147 289 P CA 1.006 63.961 63.100 -0.243 0.000 0.790 289 P CB 0.046 31.546 31.700 -0.333 0.000 0.780 290 L N -2.699 118.339 121.223 -0.310 0.000 2.592 290 L HA 0.319 4.659 4.340 0.001 0.000 0.227 290 L C 1.379 178.113 176.870 -0.226 0.000 1.127 290 L CA 0.459 55.090 54.840 -0.349 0.000 0.884 290 L CB -0.880 40.814 42.059 -0.608 0.000 1.065 290 L HN 0.069 nan 8.230 nan 0.000 0.457 291 G N 2.018 110.731 108.800 -0.146 0.000 2.160 291 G HA2 -0.314 3.646 3.960 0.001 0.000 0.251 291 G HA3 -0.314 3.646 3.960 0.001 0.000 0.251 291 G C -0.010 174.842 174.900 -0.080 0.000 1.008 291 G CA 0.550 45.594 45.100 -0.093 0.000 0.724 291 G HN 0.401 nan 8.290 nan 0.000 0.514 292 I N -0.843 119.689 120.570 -0.065 0.000 2.404 292 I HA 0.809 4.979 4.170 0.001 0.000 0.293 292 I C 0.653 176.724 176.117 -0.076 0.000 0.992 292 I CA 0.070 61.325 61.300 -0.075 0.000 1.149 292 I CB 2.181 40.120 38.000 -0.102 0.000 1.315 292 I HN 0.353 nan 8.210 nan 0.000 0.446 293 S N 2.236 117.810 115.700 -0.209 0.000 2.728 293 S HA 0.239 4.710 4.470 0.001 0.000 0.257 293 S C 0.091 174.233 174.600 -0.764 0.000 1.060 293 S CA -0.232 57.709 58.200 -0.431 0.000 1.126 293 S CB -0.362 62.688 63.200 -0.251 0.000 1.099 293 S HN 0.741 nan 8.310 nan 0.000 0.617 294 D N 1.460 121.590 120.400 -0.449 0.000 2.365 294 D HA 0.229 4.870 4.640 0.001 0.000 0.237 294 D C -0.224 175.930 176.300 -0.244 0.000 1.190 294 D CA -0.567 53.232 54.000 -0.334 0.000 0.867 294 D CB 0.232 40.948 40.800 -0.140 0.000 1.050 294 D HN 0.213 nan 8.370 nan 0.000 0.491 295 Y N 2.188 122.509 120.300 0.034 0.000 2.529 295 Y HA 0.112 4.662 4.550 0.001 0.000 0.290 295 Y C 1.663 177.699 175.900 0.226 0.000 1.177 295 Y CA -0.118 58.058 58.100 0.126 0.000 1.305 295 Y CB -0.306 38.309 38.460 0.258 0.000 1.047 295 Y HN 0.424 nan 8.280 nan 0.000 0.522 296 N N -1.352 117.467 118.700 0.198 0.000 2.353 296 N HA -0.033 4.707 4.740 0.001 0.000 0.185 296 N C 1.350 176.955 175.510 0.158 0.000 1.098 296 N CA 0.416 53.563 53.050 0.162 0.000 0.872 296 N CB 0.288 38.820 38.487 0.074 0.000 0.970 296 N HN 0.088 nan 8.380 nan 0.000 0.467 297 S N 0.619 116.391 115.700 0.119 0.000 2.575 297 S HA 0.222 4.692 4.470 0.001 0.000 0.215 297 S C 0.669 175.348 174.600 0.132 0.000 0.966 297 S CA -0.345 57.918 58.200 0.104 0.000 0.911 297 S CB -0.008 63.223 63.200 0.052 0.000 0.780 297 S HN 0.293 nan 8.310 nan 0.000 0.514 298 I N -1.261 119.390 120.570 0.134 0.000 2.797 298 I HA 0.702 4.872 4.170 0.001 0.000 0.307 298 I C -0.448 175.795 176.117 0.210 0.000 1.033 298 I CA -1.588 59.750 61.300 0.064 0.000 1.071 298 I CB 1.372 39.208 38.000 -0.274 0.000 1.255 298 I HN 0.007 nan 8.210 nan 0.000 0.445 299 F N 0.699 120.737 119.950 0.146 0.000 2.379 299 F HA 0.703 5.231 4.527 0.001 0.000 0.332 299 F C -1.222 174.650 175.800 0.121 0.000 1.096 299 F CA -0.809 57.310 58.000 0.199 0.000 1.105 299 F CB 0.484 39.583 39.000 0.165 0.000 1.189 299 F HN 0.430 nan 8.300 nan 0.000 0.515 300 W N 3.546 124.990 121.300 0.241 0.000 2.632 300 W HA 0.703 5.363 4.660 0.001 0.000 0.328 300 W C -1.512 175.103 176.519 0.160 0.000 1.044 300 W CA -0.653 56.777 57.345 0.141 0.000 1.225 300 W CB 2.028 31.576 29.460 0.148 0.000 1.396 300 W HN 0.309 nan 8.180 nan 0.000 0.499 301 I N 3.567 124.287 120.570 0.249 0.000 2.500 301 I HA 0.605 4.776 4.170 0.001 0.000 0.286 301 I C -0.291 175.971 176.117 0.241 0.000 1.063 301 I CA -0.620 60.803 61.300 0.205 0.000 1.062 301 I CB 1.568 39.605 38.000 0.061 0.000 1.223 301 I HN 0.412 nan 8.210 nan 0.000 0.435 302 A N 3.836 126.842 122.820 0.311 0.000 2.371 302 A HA 0.628 4.948 4.320 0.001 0.000 0.311 302 A C -0.971 176.739 177.584 0.210 0.000 1.068 302 A CA -0.672 51.569 52.037 0.341 0.000 0.744 302 A CB 0.607 19.948 19.000 0.568 0.000 1.239 302 A HN 0.748 nan 8.150 nan 0.000 0.435 303 H N 3.934 122.989 119.070 -0.026 0.000 3.046 303 H HA 0.281 4.837 4.556 0.001 0.000 0.303 303 H C -2.074 173.377 175.328 0.205 0.000 1.002 303 H CA -1.034 55.032 56.048 0.031 0.000 1.460 303 H CB 0.763 30.474 29.762 -0.085 0.000 1.493 303 H HN 0.311 nan 8.280 nan 0.000 0.559 304 P HA 0.123 nan 4.420 nan 0.000 0.219 304 P C 0.922 177.958 177.300 -0.440 0.000 1.832 304 P CA -0.007 62.936 63.100 -0.262 0.000 1.014 304 P CB 0.292 31.910 31.700 -0.138 0.000 1.939 305 G N 1.660 110.236 108.800 -0.373 0.000 2.440 305 G HA2 0.010 3.970 3.960 0.001 0.000 0.218 305 G HA3 0.010 3.970 3.960 0.001 0.000 0.218 305 G C 0.700 175.563 174.900 -0.061 0.000 1.154 305 G CA 0.705 45.718 45.100 -0.145 0.000 0.767 305 G HN 0.624 nan 8.290 nan 0.000 0.552 306 G N -1.859 106.929 108.800 -0.021 0.000 2.660 306 G HA2 0.536 4.496 3.960 0.001 0.000 0.290 306 G HA3 0.536 4.496 3.960 0.001 0.000 0.290 306 G C -2.146 172.748 174.900 -0.011 0.000 1.432 306 G CA -0.086 45.012 45.100 -0.004 0.000 0.807 306 G HN -0.132 nan 8.290 nan 0.000 0.485 307 P HA -0.060 nan 4.420 nan 0.000 0.218 307 P C 1.827 179.121 177.300 -0.010 0.000 1.149 307 P CA 1.597 64.690 63.100 -0.011 0.000 0.817 307 P CB 0.247 31.938 31.700 -0.015 0.000 0.785 308 A N 0.057 122.874 122.820 -0.005 0.000 1.969 308 A HA -0.126 4.195 4.320 0.001 0.000 0.218 308 A C 2.339 179.906 177.584 -0.027 0.000 1.169 308 A CA 1.069 53.099 52.037 -0.013 0.000 0.635 308 A CB -1.481 17.517 19.000 -0.003 0.000 0.810 308 A HN 0.117 nan 8.150 nan 0.000 0.445 309 I N -0.192 120.362 120.570 -0.027 0.000 2.127 309 I HA -0.304 3.866 4.170 0.001 0.000 0.241 309 I C 2.378 178.468 176.117 -0.045 0.000 1.075 309 I CA 1.392 62.654 61.300 -0.064 0.000 1.334 309 I CB -0.412 37.552 38.000 -0.060 0.000 1.040 309 I HN 0.313 nan 8.210 nan 0.000 0.405 310 L N 0.073 121.294 121.223 -0.003 0.000 2.046 310 L HA -0.226 4.114 4.340 0.001 0.000 0.208 310 L C 2.201 179.049 176.870 -0.037 0.000 1.077 310 L CA 1.271 56.113 54.840 0.003 0.000 0.747 310 L CB -0.836 41.233 42.059 0.018 0.000 0.896 310 L HN 0.252 nan 8.230 nan 0.000 0.432 311 D N -0.092 120.287 120.400 -0.035 0.000 2.117 311 D HA -0.184 4.457 4.640 0.001 0.000 0.197 311 D C 2.342 178.610 176.300 -0.053 0.000 0.987 311 D CA 1.153 55.127 54.000 -0.043 0.000 0.829 311 D CB -0.159 40.622 40.800 -0.032 0.000 0.961 311 D HN 0.388 nan 8.370 nan 0.000 0.460 312 Q N 0.045 119.813 119.800 -0.054 0.000 2.167 312 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 312 Q C 2.309 178.266 176.000 -0.072 0.000 0.970 312 Q CA 0.525 56.293 55.803 -0.059 0.000 0.855 312 Q CB 0.214 28.916 28.738 -0.060 0.000 0.911 312 Q HN 0.141 nan 8.270 nan 0.000 0.438 313 V N 1.143 121.006 119.914 -0.085 0.000 2.307 313 V HA -0.268 3.852 4.120 0.001 0.000 0.245 313 V C 2.209 178.225 176.094 -0.129 0.000 1.045 313 V CA 2.088 64.331 62.300 -0.096 0.000 1.024 313 V CB -0.509 31.268 31.823 -0.076 0.000 0.651 313 V HN 0.428 nan 8.190 nan 0.000 0.449 314 E N -0.031 120.083 120.200 -0.145 0.000 2.058 314 E HA -0.316 4.034 4.350 0.001 0.000 0.194 314 E C 2.224 178.762 176.600 -0.103 0.000 0.997 314 E CA 1.900 58.202 56.400 -0.163 0.000 0.801 314 E CB -0.132 29.487 29.700 -0.134 0.000 0.746 314 E HN 0.686 nan 8.360 nan 0.000 0.450 315 Q N 0.205 119.962 119.800 -0.072 0.000 2.050 315 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 315 Q C 2.164 178.143 176.000 -0.036 0.000 0.980 315 Q CA 1.803 57.577 55.803 -0.048 0.000 0.840 315 Q CB -0.135 28.580 28.738 -0.039 0.000 0.898 315 Q HN 0.030 nan 8.270 nan 0.000 0.424 316 K N 1.074 121.452 120.400 -0.037 0.000 2.032 316 K HA -0.149 4.171 4.320 0.001 0.000 0.209 316 K C 1.545 178.149 176.600 0.006 0.000 1.048 316 K CA 1.531 57.807 56.287 -0.017 0.000 0.927 316 K CB -0.248 32.237 32.500 -0.024 0.000 0.712 316 K HN 0.181 nan 8.250 nan 0.000 0.441 317 L N -0.470 120.753 121.223 0.001 0.000 2.509 317 L HA 0.262 4.603 4.340 0.001 0.000 0.222 317 L C 0.601 177.490 176.870 0.032 0.000 1.123 317 L CA 0.287 55.159 54.840 0.053 0.000 0.856 317 L CB -0.223 41.877 42.059 0.069 0.000 0.985 317 L HN 0.377 nan 8.230 nan 0.000 0.456 318 A N 0.662 123.473 122.820 -0.015 0.000 2.846 318 A HA -0.192 4.128 4.320 0.001 0.000 0.287 318 A C 0.312 177.872 177.584 -0.040 0.000 1.469 318 A CA 0.232 52.256 52.037 -0.023 0.000 0.757 318 A CB -2.441 16.556 19.000 -0.005 0.000 1.033 318 A HN 0.294 nan 8.150 nan 0.000 0.516 319 L N -0.049 121.116 121.223 -0.097 0.000 2.456 319 L HA 0.142 4.482 4.340 0.001 0.000 0.272 319 L C 1.208 178.016 176.870 -0.102 0.000 1.189 319 L CA 0.094 54.843 54.840 -0.151 0.000 0.846 319 L CB 0.396 42.245 42.059 -0.350 0.000 1.111 319 L HN 0.418 nan 8.230 nan 0.000 0.475 320 K N 3.483 123.841 120.400 -0.070 0.000 2.414 320 K HA 0.043 4.364 4.320 0.001 0.000 0.272 320 K C -1.557 175.008 176.600 -0.057 0.000 0.993 320 K CA -1.265 54.996 56.287 -0.043 0.000 0.964 320 K CB 0.245 32.737 32.500 -0.013 0.000 0.925 320 K HN 0.318 nan 8.250 nan 0.000 0.487 321 P HA -0.172 nan 4.420 nan 0.000 0.218 321 P C 0.288 177.573 177.300 -0.024 0.000 1.148 321 P CA 1.300 64.378 63.100 -0.036 0.000 0.822 321 P CB 0.250 31.937 31.700 -0.022 0.000 0.784 322 E N -0.647 119.550 120.200 -0.006 0.000 2.347 322 E HA -0.119 4.231 4.350 0.001 0.000 0.196 322 E C 1.804 178.423 176.600 0.032 0.000 1.008 322 E CA 0.733 57.144 56.400 0.018 0.000 0.852 322 E CB -0.527 29.191 29.700 0.031 0.000 0.783 322 E HN 0.136 nan 8.360 nan 0.000 0.505 323 K N 0.013 120.412 120.400 -0.002 0.000 2.063 323 K HA -0.042 4.279 4.320 0.001 0.000 0.208 323 K C 1.319 177.956 176.600 0.061 0.000 1.048 323 K CA 0.980 57.276 56.287 0.016 0.000 0.928 323 K CB -0.103 32.292 32.500 -0.176 0.000 0.713 323 K HN 0.239 nan 8.250 nan 0.000 0.442 324 M N 1.368 120.968 119.600 0.001 0.000 2.581 324 M HA 0.037 4.518 4.480 0.001 0.000 0.224 324 M C 0.638 176.981 176.300 0.073 0.000 1.171 324 M CA 0.182 55.513 55.300 0.053 0.000 0.993 324 M CB -0.655 31.945 32.600 -0.000 0.000 1.685 324 M HN 0.002 nan 8.290 nan 0.000 0.479 325 N N 1.882 120.626 118.700 0.074 0.000 2.043 325 N HA -0.108 4.632 4.740 0.001 0.000 0.193 325 N C 1.779 177.344 175.510 0.091 0.000 1.037 325 N CA 1.905 54.997 53.050 0.070 0.000 0.851 325 N CB -0.161 38.365 38.487 0.065 0.000 1.027 325 N HN 0.407 nan 8.380 nan 0.000 0.422 326 A N 0.028 122.919 122.820 0.118 0.000 1.933 326 A HA -0.101 4.219 4.320 0.001 0.000 0.218 326 A C 2.360 180.025 177.584 0.135 0.000 1.175 326 A CA 1.928 54.043 52.037 0.130 0.000 0.628 326 A CB -1.038 18.049 19.000 0.146 0.000 0.814 326 A HN 0.321 nan 8.150 nan 0.000 0.444 327 T N -0.315 114.322 114.554 0.139 0.000 2.708 327 T HA -0.147 4.203 4.350 0.001 0.000 0.266 327 T C 2.056 176.811 174.700 0.092 0.000 1.037 327 T CA 1.688 63.865 62.100 0.127 0.000 1.146 327 T CB -0.224 68.733 68.868 0.149 0.000 0.865 327 T HN 0.512 nan 8.240 nan 0.000 0.435 328 R N 0.465 121.010 120.500 0.075 0.000 2.148 328 R HA -0.020 4.321 4.340 0.001 0.000 0.223 328 R C 2.489 178.820 176.300 0.051 0.000 1.088 328 R CA 0.962 57.091 56.100 0.047 0.000 0.985 328 R CB -0.089 30.230 30.300 0.032 0.000 0.880 328 R HN 0.337 nan 8.270 nan 0.000 0.451 329 E N 0.545 120.789 120.200 0.074 0.000 2.107 329 E HA -0.104 4.246 4.350 0.001 0.000 0.191 329 E C 1.693 178.365 176.600 0.120 0.000 0.982 329 E CA 1.034 57.482 56.400 0.080 0.000 0.809 329 E CB 0.029 29.785 29.700 0.094 0.000 0.756 329 E HN 0.008 nan 8.360 nan 0.000 0.459 330 V N 0.702 120.718 119.914 0.171 0.000 2.358 330 V HA -0.182 3.939 4.120 0.001 0.000 0.246 330 V C 2.383 178.588 176.094 0.185 0.000 1.047 330 V CA 1.534 64.001 62.300 0.277 0.000 1.035 330 V CB -0.555 31.404 31.823 0.226 0.000 0.658 330 V HN 0.333 nan 8.190 nan 0.000 0.452 331 L N 0.109 121.376 121.223 0.075 0.000 2.046 331 L HA -0.142 4.198 4.340 0.001 0.000 0.208 331 L C 2.601 179.468 176.870 -0.004 0.000 1.077 331 L CA 2.452 57.299 54.840 0.011 0.000 0.747 331 L CB -0.769 41.281 42.059 -0.016 0.000 0.896 331 L HN 0.325 nan 8.230 nan 0.000 0.432 332 S N -0.979 114.718 115.700 -0.004 0.000 2.368 332 S HA -0.184 4.286 4.470 0.001 0.000 0.224 332 S C 1.880 176.425 174.600 -0.092 0.000 1.029 332 S CA 1.544 59.719 58.200 -0.041 0.000 0.988 332 S CB -0.262 62.923 63.200 -0.026 0.000 0.838 332 S HN 0.656 nan 8.310 nan 0.000 0.462 333 E N -1.364 118.759 120.200 -0.128 0.000 2.112 333 E HA -0.040 4.310 4.350 0.001 0.000 0.190 333 E C 0.952 177.290 176.600 -0.437 0.000 0.979 333 E CA 1.079 57.268 56.400 -0.352 0.000 0.814 333 E CB 0.031 29.384 29.700 -0.579 0.000 0.762 333 E HN 0.698 nan 8.360 nan 0.000 0.460 334 Y N -1.125 119.180 120.300 0.009 0.000 2.448 334 Y HA 0.293 4.843 4.550 0.001 0.000 0.257 334 Y C 0.935 176.778 175.900 -0.095 0.000 1.089 334 Y CA 0.163 58.258 58.100 -0.008 0.000 1.245 334 Y CB 1.300 39.670 38.460 -0.151 0.000 1.282 334 Y HN 0.062 nan 8.280 nan 0.000 0.529 335 G N 1.674 110.485 108.800 0.017 0.000 2.750 335 G HA2 -0.320 3.640 3.960 0.001 0.000 0.228 335 G HA3 -0.320 3.640 3.960 0.001 0.000 0.228 335 G C -0.584 174.259 174.900 -0.095 0.000 1.367 335 G CA -0.331 44.737 45.100 -0.052 0.000 0.871 335 G HN 0.305 nan 8.290 nan 0.000 0.560 336 N N 0.476 119.076 118.700 -0.167 0.000 2.415 336 N HA 0.413 5.153 4.740 0.001 0.000 0.246 336 N C 1.001 176.366 175.510 -0.241 0.000 1.078 336 N CA -0.228 52.659 53.050 -0.271 0.000 0.942 336 N CB 0.069 38.264 38.487 -0.486 0.000 1.140 336 N HN 0.482 nan 8.380 nan 0.000 0.501 337 M N 2.302 121.806 119.600 -0.160 0.000 2.723 337 M HA 0.088 4.568 4.480 0.001 0.000 0.270 337 M C 0.949 177.211 176.300 -0.063 0.000 1.282 337 M CA -0.281 54.943 55.300 -0.126 0.000 0.995 337 M CB -0.474 31.983 32.600 -0.238 0.000 1.430 337 M HN 0.668 nan 8.290 nan 0.000 0.477 338 S N 1.062 116.731 115.700 -0.051 0.000 3.736 338 S HA -0.309 4.162 4.470 0.001 0.000 0.627 338 S C 1.491 176.038 174.600 -0.089 0.000 2.426 338 S CA 1.983 60.150 58.200 -0.054 0.000 4.022 338 S CB -1.235 61.950 63.200 -0.026 0.000 0.237 338 S HN 0.756 nan 8.310 nan 0.000 0.967 339 S N 1.531 117.156 115.700 -0.125 0.000 2.420 339 S HA 0.003 4.474 4.470 0.001 0.000 0.237 339 S C 1.981 176.556 174.600 -0.041 0.000 1.023 339 S CA 2.004 60.126 58.200 -0.130 0.000 0.991 339 S CB -1.059 62.065 63.200 -0.127 0.000 0.792 339 S HN 1.657 nan 8.310 nan 0.000 0.488 340 A N 0.444 123.269 122.820 0.007 0.000 2.066 340 A HA 0.076 4.397 4.320 0.001 0.000 0.218 340 A C 2.406 180.080 177.584 0.150 0.000 1.157 340 A CA 0.930 53.026 52.037 0.098 0.000 0.670 340 A CB -1.434 17.653 19.000 0.145 0.000 0.804 340 A HN 0.685 nan 8.150 nan 0.000 0.453 341 C N -1.502 117.836 119.300 0.064 0.000 2.376 341 C HA -0.169 4.292 4.460 0.001 0.000 0.275 341 C C 2.631 177.706 174.990 0.142 0.000 1.200 341 C CA 1.455 60.508 59.018 0.059 0.000 1.756 341 C CB -1.336 26.494 27.740 0.149 0.000 2.050 341 C HN 0.469 nan 8.230 nan 0.000 0.460 342 V N 0.685 120.682 119.914 0.138 0.000 2.469 342 V HA -0.208 3.912 4.120 0.001 0.000 0.251 342 V C 2.177 178.317 176.094 0.076 0.000 1.064 342 V CA 1.885 64.241 62.300 0.094 0.000 1.066 342 V CB -0.416 31.442 31.823 0.059 0.000 0.667 342 V HN 0.563 nan 8.190 nan 0.000 0.461 343 L N -2.224 119.055 121.223 0.093 0.000 2.179 343 L HA -0.068 4.273 4.340 0.001 0.000 0.208 343 L C 2.345 179.253 176.870 0.063 0.000 1.096 343 L CA 1.182 56.052 54.840 0.050 0.000 0.779 343 L CB -0.603 41.468 42.059 0.019 0.000 0.922 343 L HN 0.257 nan 8.230 nan 0.000 0.443 344 F N 0.626 120.536 119.950 -0.068 0.000 2.134 344 F HA -0.196 4.332 4.527 0.001 0.000 0.299 344 F C 2.363 178.153 175.800 -0.018 0.000 1.097 344 F CA 1.429 59.373 58.000 -0.093 0.000 1.264 344 F CB -0.448 38.431 39.000 -0.202 0.000 1.001 344 F HN -0.070 nan 8.300 nan 0.000 0.479 345 I N -0.587 120.106 120.570 0.206 0.000 2.315 345 I HA -0.298 3.872 4.170 0.001 0.000 0.248 345 I C 2.250 178.436 176.117 0.115 0.000 1.117 345 I CA 1.053 62.446 61.300 0.154 0.000 1.404 345 I CB -0.544 37.538 38.000 0.137 0.000 1.071 345 I HN 0.099 nan 8.210 nan 0.000 0.419 346 L N 0.274 121.536 121.223 0.065 0.000 2.042 346 L HA -0.262 4.078 4.340 0.001 0.000 0.210 346 L C 2.266 179.234 176.870 0.162 0.000 1.076 346 L CA 1.468 56.339 54.840 0.051 0.000 0.749 346 L CB -0.632 41.406 42.059 -0.034 0.000 0.893 346 L HN 0.268 nan 8.230 nan 0.000 0.432 347 D N -0.086 120.365 120.400 0.086 0.000 2.097 347 D HA -0.237 4.403 4.640 0.001 0.000 0.195 347 D C 2.047 178.391 176.300 0.074 0.000 0.989 347 D CA 1.187 55.217 54.000 0.050 0.000 0.827 347 D CB 0.152 40.911 40.800 -0.068 0.000 0.966 347 D HN 0.218 nan 8.370 nan 0.000 0.456 348 E N -0.088 120.173 120.200 0.102 0.000 2.085 348 E HA -0.192 4.158 4.350 0.001 0.000 0.194 348 E C 2.184 178.847 176.600 0.106 0.000 0.994 348 E CA 1.138 57.609 56.400 0.118 0.000 0.801 348 E CB -0.447 29.348 29.700 0.158 0.000 0.743 348 E HN 0.392 nan 8.360 nan 0.000 0.453 349 M N 0.198 119.874 119.600 0.127 0.000 2.086 349 M HA -0.196 4.284 4.480 0.001 0.000 0.261 349 M C 2.172 178.528 176.300 0.093 0.000 1.067 349 M CA 2.309 57.683 55.300 0.124 0.000 1.116 349 M CB -0.140 32.558 32.600 0.162 0.000 1.348 349 M HN 0.132 nan 8.290 nan 0.000 0.407 350 R N -0.014 120.560 120.500 0.123 0.000 2.115 350 R HA -0.029 4.312 4.340 0.001 0.000 0.226 350 R C 1.778 178.062 176.300 -0.026 0.000 1.100 350 R CA 1.453 57.549 56.100 -0.007 0.000 0.980 350 R CB -0.747 29.501 30.300 -0.086 0.000 0.875 350 R HN 0.322 nan 8.270 nan 0.000 0.445 351 K N 0.448 120.855 120.400 0.011 0.000 2.057 351 K HA -0.008 4.312 4.320 0.001 0.000 0.206 351 K C 1.799 178.403 176.600 0.007 0.000 1.050 351 K CA 1.207 57.496 56.287 0.004 0.000 0.935 351 K CB 0.037 32.549 32.500 0.020 0.000 0.715 351 K HN 0.012 nan 8.250 nan 0.000 0.439 352 K N 0.566 120.980 120.400 0.024 0.000 2.155 352 K HA 0.021 4.342 4.320 0.001 0.000 0.203 352 K C 2.165 178.768 176.600 0.006 0.000 1.052 352 K CA 0.972 57.273 56.287 0.023 0.000 0.948 352 K CB -0.223 32.301 32.500 0.042 0.000 0.728 352 K HN -0.020 nan 8.250 nan 0.000 0.448 353 S N 0.707 116.402 115.700 -0.008 0.000 2.368 353 S HA -0.116 4.355 4.470 0.001 0.000 0.224 353 S C 2.086 176.662 174.600 -0.041 0.000 1.029 353 S CA 1.950 60.131 58.200 -0.032 0.000 0.988 353 S CB -0.396 62.763 63.200 -0.069 0.000 0.838 353 S HN 0.607 nan 8.310 nan 0.000 0.462 354 T N 0.767 115.291 114.554 -0.050 0.000 2.737 354 T HA -0.149 4.202 4.350 0.001 0.000 0.265 354 T C 1.879 176.561 174.700 -0.030 0.000 1.038 354 T CA 1.386 63.456 62.100 -0.050 0.000 1.144 354 T CB -0.609 68.223 68.868 -0.059 0.000 0.866 354 T HN 0.442 nan 8.240 nan 0.000 0.434 355 Q N 1.601 121.390 119.800 -0.019 0.000 2.045 355 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 355 Q C 1.327 177.322 176.000 -0.008 0.000 0.991 355 Q CA 1.848 57.645 55.803 -0.009 0.000 0.851 355 Q CB -0.320 28.419 28.738 0.000 0.000 0.911 355 Q HN 0.430 nan 8.270 nan 0.000 0.418 356 N N -0.247 118.450 118.700 -0.006 0.000 2.421 356 N HA 0.087 4.827 4.740 0.001 0.000 0.201 356 N C 0.193 175.698 175.510 -0.007 0.000 1.198 356 N CA 0.934 53.983 53.050 -0.003 0.000 0.838 356 N CB 0.343 38.833 38.487 0.004 0.000 1.011 356 N HN 0.508 nan 8.380 nan 0.000 0.463 357 G N 0.352 109.143 108.800 -0.014 0.000 2.225 357 G HA2 -0.292 3.668 3.960 0.001 0.000 0.267 357 G HA3 -0.292 3.668 3.960 0.001 0.000 0.267 357 G C 0.126 175.015 174.900 -0.018 0.000 1.024 357 G CA 0.111 45.201 45.100 -0.017 0.000 0.784 357 G HN 0.323 nan 8.290 nan 0.000 0.507 358 L N -1.055 120.155 121.223 -0.022 0.000 2.476 358 L HA 0.283 4.623 4.340 0.001 0.000 0.255 358 L C 1.931 178.780 176.870 -0.035 0.000 1.218 358 L CA -0.416 54.410 54.840 -0.022 0.000 0.819 358 L CB 0.241 42.287 42.059 -0.021 0.000 1.119 358 L HN -0.026 nan 8.230 nan 0.000 0.485 359 K N -0.139 120.242 120.400 -0.031 0.000 2.305 359 K HA 0.019 4.340 4.320 0.001 0.000 0.199 359 K C 0.598 177.161 176.600 -0.062 0.000 1.047 359 K CA 0.754 57.018 56.287 -0.038 0.000 0.976 359 K CB 0.122 32.609 32.500 -0.022 0.000 0.765 359 K HN 0.852 nan 8.250 nan 0.000 0.474 360 T N -2.941 111.565 114.554 -0.080 0.000 2.864 360 T HA 0.149 4.499 4.350 0.001 0.000 0.289 360 T C 1.036 175.625 174.700 -0.186 0.000 1.082 360 T CA -0.616 61.406 62.100 -0.131 0.000 1.009 360 T CB 1.719 70.514 68.868 -0.120 0.000 1.234 360 T HN 0.028 nan 8.240 nan 0.000 0.526 361 T N -2.370 112.007 114.554 -0.295 0.000 3.085 361 T HA 0.220 4.571 4.350 0.001 0.000 0.263 361 T C 1.432 175.905 174.700 -0.377 0.000 1.127 361 T CA 0.542 62.407 62.100 -0.391 0.000 1.103 361 T CB -0.546 67.888 68.868 -0.724 0.000 0.921 361 T HN 0.991 nan 8.240 nan 0.000 0.510 362 G N 1.246 109.753 108.800 -0.488 0.000 4.178 362 G HA2 0.416 4.376 3.960 0.001 0.000 0.287 362 G HA3 0.416 4.376 3.960 0.001 0.000 0.287 362 G C -0.114 174.570 174.900 -0.360 0.000 1.293 362 G CA -0.734 43.791 45.100 -0.959 0.000 1.393 362 G HN 0.516 nan 8.290 nan 0.000 0.623 363 E N -0.922 119.186 120.200 -0.153 0.000 2.586 363 E HA -0.280 4.071 4.350 0.001 0.000 0.259 363 E C 1.510 178.118 176.600 0.013 0.000 1.107 363 E CA 0.539 56.931 56.400 -0.014 0.000 0.754 363 E CB -1.422 28.323 29.700 0.075 0.000 1.335 363 E HN 1.283 nan 8.360 nan 0.000 0.411 364 G N -0.763 108.023 108.800 -0.023 0.000 2.179 364 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 364 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 364 G C 0.268 175.197 174.900 0.049 0.000 0.977 364 G CA 0.597 45.701 45.100 0.006 0.000 0.641 364 G HN 0.265 nan 8.290 nan 0.000 0.533 365 L N -0.475 120.809 121.223 0.101 0.000 2.332 365 L HA 0.612 4.953 4.340 0.001 0.000 0.269 365 L C 1.478 178.480 176.870 0.220 0.000 1.016 365 L CA -0.491 54.468 54.840 0.199 0.000 0.809 365 L CB 1.415 43.672 42.059 0.329 0.000 1.280 365 L HN 0.209 nan 8.230 nan 0.000 0.447 366 E N 0.746 121.061 120.200 0.193 0.000 2.057 366 E HA -0.015 4.335 4.350 0.001 0.000 0.190 366 E C -0.457 176.136 176.600 -0.013 0.000 0.969 366 E CA 0.540 56.956 56.400 0.026 0.000 0.812 366 E CB 0.240 29.896 29.700 -0.072 0.000 0.777 366 E HN 0.476 nan 8.360 nan 0.000 0.455 367 W N -0.422 121.012 121.300 0.224 0.000 2.570 367 W HA 0.620 5.281 4.660 0.001 0.000 0.337 367 W C 0.207 176.473 176.519 -0.423 0.000 1.067 367 W CA -0.418 56.959 57.345 0.054 0.000 1.229 367 W CB 1.865 31.377 29.460 0.086 0.000 1.355 367 W HN 0.082 nan 8.180 nan 0.000 0.555 368 G N 0.089 108.548 108.800 -0.568 0.000 2.708 368 G HA2 0.611 4.572 3.960 0.001 0.000 0.289 368 G HA3 0.611 4.572 3.960 0.001 0.000 0.289 368 G C -2.290 172.259 174.900 -0.585 0.000 1.416 368 G CA -0.786 43.412 45.100 -1.502 0.000 0.829 368 G HN 0.481 nan 8.290 nan 0.000 0.480 369 V N 0.141 119.642 119.914 -0.688 0.000 2.760 369 V HA 0.811 4.931 4.120 0.001 0.000 0.309 369 V C -1.285 174.430 176.094 -0.632 0.000 1.077 369 V CA -0.865 61.079 62.300 -0.594 0.000 0.910 369 V CB 1.749 33.148 31.823 -0.707 0.000 1.008 369 V HN 0.876 nan 8.190 nan 0.000 0.424 370 L N 5.973 126.838 121.223 -0.596 0.000 2.362 370 L HA 0.742 5.083 4.340 0.001 0.000 0.275 370 L C -1.837 174.696 176.870 -0.561 0.000 0.998 370 L CA -0.285 54.301 54.840 -0.423 0.000 0.820 370 L CB 1.693 43.595 42.059 -0.261 0.000 1.270 370 L HN 0.617 nan 8.230 nan 0.000 0.415 371 F N 2.685 122.527 119.950 -0.180 0.000 2.507 371 F HA 0.730 5.258 4.527 0.001 0.000 0.325 371 F C 0.701 176.192 175.800 -0.515 0.000 1.116 371 F CA -0.674 57.137 58.000 -0.315 0.000 0.930 371 F CB 2.208 41.007 39.000 -0.335 0.000 1.146 371 F HN 0.458 nan 8.300 nan 0.000 0.447 372 G N 2.411 111.070 108.800 -0.235 0.000 2.416 372 G HA2 0.676 4.636 3.960 0.001 0.000 0.329 372 G HA3 0.676 4.636 3.960 0.001 0.000 0.329 372 G C -1.839 172.903 174.900 -0.263 0.000 1.173 372 G CA -0.395 44.551 45.100 -0.257 0.000 0.929 372 G HN 0.291 nan 8.290 nan 0.000 0.475 373 F N 0.227 120.316 119.950 0.232 0.000 2.551 373 F HA 0.877 5.405 4.527 0.001 0.000 0.316 373 F C 0.644 176.601 175.800 0.260 0.000 1.089 373 F CA -0.677 57.465 58.000 0.237 0.000 0.915 373 F CB 2.524 41.671 39.000 0.245 0.000 1.186 373 F HN 0.891 nan 8.300 nan 0.000 0.456 374 G N 0.893 110.003 108.800 0.516 0.000 2.341 374 G HA2 0.480 4.441 3.960 0.001 0.000 0.299 374 G HA3 0.480 4.441 3.960 0.001 0.000 0.299 374 G C -3.418 171.751 174.900 0.448 0.000 1.274 374 G CA -1.130 44.267 45.100 0.495 0.000 0.853 374 G HN 0.253 nan 8.290 nan 0.000 0.493 375 P HA 0.312 nan 4.420 nan 0.000 0.263 375 P C 0.863 178.304 177.300 0.236 0.000 1.175 375 P CA 2.036 65.309 63.100 0.287 0.000 0.761 375 P CB 0.978 32.842 31.700 0.273 0.000 0.794 376 G N 2.626 111.496 108.800 0.118 0.000 4.220 376 G HA2 -0.139 3.821 3.960 0.001 0.000 0.197 376 G HA3 -0.139 3.821 3.960 0.001 0.000 0.197 376 G C -0.390 174.528 174.900 0.029 0.000 1.518 376 G CA -0.454 44.675 45.100 0.047 0.000 0.955 376 G HN 0.582 nan 8.290 nan 0.000 0.353 377 L N 3.257 124.495 121.223 0.026 0.000 2.410 377 L HA 0.616 4.957 4.340 0.001 0.000 0.273 377 L C -0.159 176.715 176.870 0.007 0.000 1.144 377 L CA 0.170 55.038 54.840 0.045 0.000 0.863 377 L CB 1.058 43.141 42.059 0.040 0.000 1.140 377 L HN 0.252 nan 8.230 nan 0.000 0.463 378 T N 6.440 120.984 114.554 -0.018 0.000 2.829 378 T HA 0.528 4.879 4.350 0.001 0.000 0.282 378 T C -0.145 174.544 174.700 -0.018 0.000 0.990 378 T CA -0.209 61.779 62.100 -0.188 0.000 1.028 378 T CB 1.020 69.431 68.868 -0.762 0.000 0.951 378 T HN 0.392 nan 8.240 nan 0.000 0.460 379 I N 2.942 123.513 120.570 0.002 0.000 2.389 379 I HA 0.309 4.479 4.170 0.001 0.000 0.288 379 I C 0.143 176.301 176.117 0.067 0.000 0.999 379 I CA -0.778 60.621 61.300 0.165 0.000 1.129 379 I CB 1.508 39.639 38.000 0.219 0.000 1.288 379 I HN 0.401 nan 8.210 nan 0.000 0.444 380 E N 4.787 125.034 120.200 0.079 0.000 2.175 380 E HA 0.429 4.779 4.350 0.001 0.000 0.278 380 E C -0.812 175.843 176.600 0.091 0.000 0.969 380 E CA -0.340 56.078 56.400 0.031 0.000 0.796 380 E CB 2.272 31.986 29.700 0.025 0.000 1.104 380 E HN 0.431 nan 8.360 nan 0.000 0.395 381 T N 1.604 116.171 114.554 0.021 0.000 2.824 381 T HA 0.431 4.782 4.350 0.001 0.000 0.282 381 T C -0.444 174.166 174.700 -0.150 0.000 0.993 381 T CA -0.559 61.502 62.100 -0.066 0.000 0.967 381 T CB 1.392 70.338 68.868 0.129 0.000 0.960 381 T HN 0.089 nan 8.240 nan 0.000 0.441 382 V N 3.599 123.369 119.914 -0.240 0.000 2.483 382 V HA 0.385 4.505 4.120 0.001 0.000 0.297 382 V C -0.155 175.835 176.094 -0.173 0.000 1.027 382 V CA -0.861 61.340 62.300 -0.164 0.000 0.855 382 V CB 1.882 33.609 31.823 -0.159 0.000 0.995 382 V HN 0.720 nan 8.190 nan 0.000 0.424 383 V N 6.904 126.786 119.914 -0.054 0.000 2.461 383 V HA 0.443 4.564 4.120 0.001 0.000 0.275 383 V C -0.001 176.122 176.094 0.049 0.000 1.047 383 V CA -0.096 62.162 62.300 -0.070 0.000 0.955 383 V CB 1.224 32.952 31.823 -0.159 0.000 0.988 383 V HN 0.623 nan 8.190 nan 0.000 0.471 384 L N 5.170 126.421 121.223 0.045 0.000 2.319 384 L HA 0.713 5.054 4.340 0.001 0.000 0.267 384 L C -0.091 176.893 176.870 0.191 0.000 1.011 384 L CA -0.765 54.144 54.840 0.114 0.000 0.818 384 L CB 2.074 44.174 42.059 0.068 0.000 1.316 384 L HN 0.535 nan 8.230 nan 0.000 0.432 385 R N 0.552 121.135 120.500 0.139 0.000 2.562 385 R HA 0.518 4.859 4.340 0.001 0.000 0.298 385 R C -0.305 176.112 176.300 0.195 0.000 0.961 385 R CA -0.401 55.634 56.100 -0.108 0.000 0.881 385 R CB 1.872 31.852 30.300 -0.534 0.000 1.159 385 R HN 0.834 nan 8.270 nan 0.000 0.450 386 S N 1.702 117.538 115.700 0.227 0.000 2.634 386 S HA 0.412 4.883 4.470 0.001 0.000 0.261 386 S C -0.132 174.402 174.600 -0.110 0.000 1.271 386 S CA -0.687 57.550 58.200 0.062 0.000 0.985 386 S CB 1.395 64.547 63.200 -0.079 0.000 0.968 386 S HN 0.286 nan 8.310 nan 0.000 0.568 387 V N 0.806 120.589 119.914 -0.218 0.000 2.680 387 V HA 0.706 4.826 4.120 0.001 0.000 0.309 387 V C 0.514 176.508 176.094 -0.167 0.000 1.052 387 V CA -0.794 61.397 62.300 -0.182 0.000 0.908 387 V CB 1.409 33.114 31.823 -0.197 0.000 1.001 387 V HN 1.229 nan 8.190 nan 0.000 0.431 388 A N 4.024 126.773 122.820 -0.118 0.000 2.511 388 A HA 0.584 4.905 4.320 0.001 0.000 0.242 388 A C -0.054 177.469 177.584 -0.101 0.000 1.069 388 A CA 0.338 52.318 52.037 -0.096 0.000 0.763 388 A CB -0.511 18.449 19.000 -0.068 0.000 1.001 388 A HN 1.029 nan 8.150 nan 0.000 0.498 389 I N 0.000 120.513 120.570 -0.095 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 389 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494