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 3kjp_1_A DATA FIRST_RESID 6 DATA SEQUENCE ATNYIYTPLN QLKGGTIVNV YGVVKFFKPP YLSKGTDYCS VVTIVDQTNV DATA SEQUENCE KLTCLLFSGN YEALPIIYKN GDIVRFHRLK IQVYKKETQG ITSSGFASLT DATA SEQUENCE FEGTLGAPII PRTSSKYFNF TTEDHKMVEA LRVWASTHMS PSXTLLKLCD DATA SEQUENCE VQPMQYFDLT CQLLGKAEVD GASFLLKVWD GTRTPFPSWR VLIQDLVLEG DATA SEQUENCE DLSHIHRLQN LTIDILVYDN HVHVARSLKV GSFLRIYSLH TKLQSMNSEN DATA SEQUENCE QTMLSLEFHL HGGTSYGRGI RVLPESNSDV DQLKKDLESA NLTA 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.537 177.584 -0.078 0.000 1.274 6 A CA 0.000 52.008 52.037 -0.047 0.000 0.836 6 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 7 T N 2.404 116.914 114.554 -0.074 0.000 2.772 7 T HA 0.594 4.944 4.350 0.000 0.000 0.288 7 T C -0.300 174.327 174.700 -0.122 0.000 0.994 7 T CA -0.318 61.700 62.100 -0.136 0.000 0.951 7 T CB 0.539 69.358 68.868 -0.082 0.000 0.933 7 T HN 0.630 nan 8.240 nan 0.000 0.447 8 N N 2.730 121.301 118.700 -0.215 0.000 2.594 8 N HA 0.248 4.988 4.740 0.000 0.000 0.280 8 N C -1.406 173.978 175.510 -0.210 0.000 1.156 8 N CA -0.423 52.557 53.050 -0.117 0.000 0.831 8 N CB 0.910 39.359 38.487 -0.063 0.000 1.379 8 N HN 0.419 nan 8.380 nan 0.000 0.536 9 Y N 2.812 123.069 120.300 -0.071 0.000 2.442 9 Y HA 0.217 4.768 4.550 0.001 0.000 0.330 9 Y C 0.552 176.262 175.900 -0.316 0.000 1.129 9 Y CA -0.074 57.873 58.100 -0.254 0.000 1.365 9 Y CB 0.600 38.875 38.460 -0.308 0.000 1.233 9 Y HN 0.339 nan 8.280 nan 0.000 0.529 10 I N 4.894 125.316 120.570 -0.248 0.000 2.354 10 I HA 0.166 4.336 4.170 0.000 0.000 0.292 10 I C -0.829 175.089 176.117 -0.333 0.000 0.989 10 I CA -1.470 59.720 61.300 -0.183 0.000 1.188 10 I CB 0.578 38.527 38.000 -0.086 0.000 1.342 10 I HN 0.484 nan 8.210 nan 0.000 0.457 11 Y N 3.783 124.168 120.300 0.142 0.000 2.328 11 Y HA 0.344 4.895 4.550 0.002 0.000 0.337 11 Y C 0.861 176.818 175.900 0.094 0.000 1.008 11 Y CA -0.554 57.636 58.100 0.149 0.000 1.129 11 Y CB 1.400 39.989 38.460 0.215 0.000 1.185 11 Y HN 0.404 nan 8.280 nan 0.000 0.476 12 T N 6.362 121.027 114.554 0.186 0.000 2.771 12 T HA 0.295 4.646 4.350 0.000 0.000 0.291 12 T C -2.458 172.304 174.700 0.103 0.000 0.954 12 T CA -1.546 60.623 62.100 0.116 0.000 1.045 12 T CB 0.771 69.688 68.868 0.083 0.000 0.917 12 T HN 0.276 nan 8.240 nan 0.000 0.484 13 P HA 0.128 nan 4.420 nan 0.000 0.267 13 P C 0.870 178.181 177.300 0.018 0.000 1.200 13 P CA -0.197 62.915 63.100 0.021 0.000 0.772 13 P CB 0.497 32.197 31.700 0.001 0.000 0.855 14 L N 1.694 122.913 121.223 -0.008 0.000 2.353 14 L HA -0.158 4.182 4.340 0.000 0.000 0.220 14 L C 1.854 178.728 176.870 0.008 0.000 1.133 14 L CA 1.191 56.033 54.840 0.003 0.000 0.798 14 L CB -0.793 41.252 42.059 -0.022 0.000 0.922 14 L HN 0.513 nan 8.230 nan 0.000 0.445 15 N N -0.283 118.416 118.700 -0.002 0.000 2.424 15 N HA -0.150 4.590 4.740 0.000 0.000 0.178 15 N C 1.316 176.835 175.510 0.015 0.000 1.060 15 N CA 0.538 53.592 53.050 0.007 0.000 0.901 15 N CB -0.114 38.373 38.487 -0.000 0.000 0.979 15 N HN 0.416 nan 8.380 nan 0.000 0.451 16 Q N 0.381 120.192 119.800 0.018 0.000 2.247 16 Q HA 0.325 4.665 4.340 0.000 0.000 0.205 16 Q C -0.230 175.788 176.000 0.030 0.000 0.896 16 Q CA -0.231 55.586 55.803 0.023 0.000 0.950 16 Q CB 0.373 29.124 28.738 0.023 0.000 1.054 16 Q HN 0.356 nan 8.270 nan 0.000 0.482 17 L N 1.326 122.570 121.223 0.035 0.000 2.417 17 L HA 0.261 4.602 4.340 0.000 0.000 0.268 17 L C 0.150 177.043 176.870 0.038 0.000 1.158 17 L CA -0.048 54.818 54.840 0.043 0.000 0.819 17 L CB 0.410 42.500 42.059 0.052 0.000 1.112 17 L HN -0.088 nan 8.230 nan 0.000 0.458 18 K N 1.609 122.032 120.400 0.039 0.000 2.427 18 K HA 0.432 4.752 4.320 0.000 0.000 0.252 18 K C -0.229 176.394 176.600 0.038 0.000 0.931 18 K CA -0.596 55.711 56.287 0.035 0.000 0.793 18 K CB 1.970 34.487 32.500 0.028 0.000 1.211 18 K HN 0.682 nan 8.250 nan 0.000 0.426 19 G N -0.611 108.211 108.800 0.037 0.000 2.554 19 G HA2 0.353 4.313 3.960 0.000 0.000 0.238 19 G HA3 0.353 4.313 3.960 0.000 0.000 0.238 19 G C 0.796 175.717 174.900 0.035 0.000 1.259 19 G CA 0.554 45.678 45.100 0.040 0.000 0.843 19 G HN 0.791 nan 8.290 nan 0.000 0.582 20 G N -0.199 108.622 108.800 0.036 0.000 2.147 20 G HA2 0.025 3.986 3.960 0.000 0.000 0.244 20 G HA3 0.025 3.986 3.960 0.000 0.000 0.244 20 G C 0.416 175.334 174.900 0.029 0.000 1.005 20 G CA 1.201 46.320 45.100 0.031 0.000 0.713 20 G HN 1.977 nan 8.290 nan 0.000 0.515 21 T N -2.143 112.432 114.554 0.035 0.000 2.906 21 T HA 0.775 5.125 4.350 0.000 0.000 0.295 21 T C -0.324 174.403 174.700 0.045 0.000 1.075 21 T CA -1.005 61.116 62.100 0.035 0.000 1.005 21 T CB 2.660 71.548 68.868 0.033 0.000 1.136 21 T HN 0.559 nan 8.240 nan 0.000 0.498 22 I N 2.357 122.953 120.570 0.043 0.000 2.389 22 I HA 0.601 4.771 4.170 0.000 0.000 0.288 22 I C 0.001 176.153 176.117 0.057 0.000 0.999 22 I CA -1.061 60.274 61.300 0.058 0.000 1.129 22 I CB 1.706 39.737 38.000 0.053 0.000 1.288 22 I HN 0.765 nan 8.210 nan 0.000 0.444 23 V N 2.731 122.695 119.914 0.082 0.000 3.119 23 V HA 0.646 4.767 4.120 0.000 0.000 0.311 23 V C -0.919 175.242 176.094 0.111 0.000 1.259 23 V CA -0.913 61.434 62.300 0.078 0.000 1.067 23 V CB 2.221 34.096 31.823 0.087 0.000 1.123 23 V HN 0.748 nan 8.190 nan 0.000 0.463 24 N N -0.225 118.533 118.700 0.096 0.000 2.284 24 N HA 0.808 5.548 4.740 0.000 0.000 0.300 24 N C -1.037 174.653 175.510 0.299 0.000 1.047 24 N CA -0.635 52.514 53.050 0.165 0.000 0.821 24 N CB 2.425 40.847 38.487 -0.108 0.000 1.337 24 N HN 0.975 nan 8.380 nan 0.000 0.482 25 V N -1.333 118.804 119.914 0.371 0.000 3.114 25 V HA 0.612 4.732 4.120 0.000 0.000 0.308 25 V C -1.603 174.539 176.094 0.080 0.000 1.168 25 V CA -0.831 61.642 62.300 0.288 0.000 1.015 25 V CB 1.578 33.505 31.823 0.174 0.000 1.050 25 V HN 0.625 nan 8.190 nan 0.000 0.433 26 Y N 0.295 120.569 120.300 -0.043 0.000 2.462 26 Y HA 0.912 5.462 4.550 -0.000 0.000 0.346 26 Y C 0.566 176.331 175.900 -0.226 0.000 0.976 26 Y CA 0.453 58.428 58.100 -0.209 0.000 1.044 26 Y CB 2.677 40.971 38.460 -0.277 0.000 1.230 26 Y HN 1.293 nan 8.280 nan 0.000 0.455 27 G N 0.896 109.652 108.800 -0.072 0.000 2.559 27 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 27 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 27 G C -2.342 172.501 174.900 -0.096 0.000 1.424 27 G CA -0.729 44.296 45.100 -0.126 0.000 0.786 27 G HN 0.449 nan 8.290 nan 0.000 0.485 28 V N 0.235 120.117 119.914 -0.054 0.000 2.483 28 V HA 0.466 4.586 4.120 0.000 0.000 0.295 28 V C 0.358 176.473 176.094 0.034 0.000 1.035 28 V CA -0.713 61.607 62.300 0.033 0.000 0.896 28 V CB 1.663 33.591 31.823 0.174 0.000 0.986 28 V HN 0.596 nan 8.190 nan 0.000 0.447 29 V N 5.062 124.988 119.914 0.020 0.000 2.439 29 V HA 0.121 4.241 4.120 0.000 0.000 0.271 29 V C 1.137 177.311 176.094 0.134 0.000 1.040 29 V CA 0.157 62.481 62.300 0.040 0.000 1.002 29 V CB 0.761 32.551 31.823 -0.055 0.000 1.000 29 V HN 0.994 nan 8.190 nan 0.000 0.477 30 K N 4.619 125.126 120.400 0.178 0.000 2.242 30 K HA 0.173 4.493 4.320 0.000 0.000 0.200 30 K C 0.150 176.933 176.600 0.306 0.000 1.050 30 K CA 0.394 56.815 56.287 0.223 0.000 0.981 30 K CB 0.425 33.048 32.500 0.205 0.000 0.795 30 K HN 0.506 nan 8.250 nan 0.000 0.477 31 F N 0.711 120.751 119.950 0.150 0.000 2.665 31 F HA 0.434 4.961 4.527 -0.001 0.000 0.308 31 F C -2.088 173.846 175.800 0.223 0.000 1.112 31 F CA -1.302 56.775 58.000 0.129 0.000 0.972 31 F CB 1.434 40.436 39.000 0.004 0.000 1.295 31 F HN 0.009 nan 8.300 nan 0.000 0.440 32 F N 2.091 121.211 119.950 -1.382 0.000 2.688 32 F HA 0.631 5.157 4.527 -0.002 0.000 0.308 32 F C -2.208 172.946 175.800 -1.078 0.000 1.117 32 F CA -1.120 56.272 58.000 -1.013 0.000 0.976 32 F CB 1.586 40.309 39.000 -0.462 0.000 1.291 32 F HN 0.405 nan 8.300 nan 0.000 0.439 33 K N 4.236 124.276 120.400 -0.601 0.000 2.265 33 K HA 0.442 4.762 4.320 0.000 0.000 0.267 33 K C -2.754 173.784 176.600 -0.104 0.000 0.994 33 K CA -1.855 54.205 56.287 -0.379 0.000 0.860 33 K CB 1.870 34.372 32.500 0.003 0.000 1.099 33 K HN 0.367 nan 8.250 nan 0.000 0.448 34 P HA 0.085 nan 4.420 nan 0.000 0.270 34 P C -2.604 174.764 177.300 0.114 0.000 1.223 34 P CA -1.441 61.691 63.100 0.054 0.000 0.785 34 P CB -0.348 31.381 31.700 0.048 0.000 0.923 35 P HA -0.024 nan 4.420 nan 0.000 0.261 35 P C -0.942 176.520 177.300 0.269 0.000 1.173 35 P CA 1.034 64.050 63.100 -0.139 0.000 0.760 35 P CB -0.421 30.778 31.700 -0.835 0.000 0.783 36 Y N 1.182 121.633 120.300 0.251 0.000 2.544 36 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 36 Y C -1.291 174.796 175.900 0.312 0.000 1.062 36 Y CA -2.118 56.182 58.100 0.333 0.000 1.023 36 Y CB 0.617 39.191 38.460 0.190 0.000 1.308 36 Y HN 0.060 nan 8.280 nan 0.000 0.457 37 L N 4.086 125.513 121.223 0.341 0.000 2.410 37 L HA 0.372 4.712 4.340 0.000 0.000 0.273 37 L C 0.479 177.405 176.870 0.094 0.000 1.144 37 L CA 0.491 55.297 54.840 -0.058 0.000 0.863 37 L CB 0.206 42.195 42.059 -0.115 0.000 1.140 37 L HN 0.925 nan 8.230 nan 0.000 0.463 38 S N 3.701 119.377 115.700 -0.039 0.000 2.686 38 S HA 0.339 4.809 4.470 0.000 0.000 0.270 38 S C 1.004 175.625 174.600 0.036 0.000 1.194 38 S CA -0.499 57.746 58.200 0.074 0.000 0.990 38 S CB 0.851 64.080 63.200 0.049 0.000 1.029 38 S HN 0.556 nan 8.310 nan 0.000 0.560 39 K N 0.511 120.943 120.400 0.053 0.000 2.365 39 K HA 0.231 4.551 4.320 0.000 0.000 0.199 39 K C 1.228 177.806 176.600 -0.036 0.000 1.045 39 K CA 0.946 57.239 56.287 0.009 0.000 0.962 39 K CB -0.895 31.617 32.500 0.019 0.000 0.759 39 K HN 0.671 nan 8.250 nan 0.000 0.469 40 G N -1.213 107.553 108.800 -0.057 0.000 2.582 40 G HA2 0.015 3.976 3.960 0.000 0.000 0.232 40 G HA3 0.015 3.976 3.960 0.000 0.000 0.232 40 G C 0.724 175.561 174.900 -0.106 0.000 1.458 40 G CA -0.128 44.913 45.100 -0.099 0.000 1.062 40 G HN 0.064 nan 8.290 nan 0.000 0.566 41 T N 0.555 115.037 114.554 -0.120 0.000 2.985 41 T HA 0.092 4.442 4.350 0.000 0.000 0.266 41 T C 0.239 174.878 174.700 -0.101 0.000 1.076 41 T CA 0.857 62.895 62.100 -0.103 0.000 1.135 41 T CB -0.132 68.682 68.868 -0.091 0.000 0.890 41 T HN 0.350 nan 8.240 nan 0.000 0.480 42 D N -0.577 119.771 120.400 -0.088 0.000 2.384 42 D HA 0.338 4.978 4.640 0.000 0.000 0.250 42 D C -0.689 175.582 176.300 -0.049 0.000 1.029 42 D CA -0.594 53.393 54.000 -0.022 0.000 0.990 42 D CB 0.814 41.665 40.800 0.084 0.000 1.175 42 D HN 0.109 nan 8.370 nan 0.000 0.532 43 Y N -0.078 120.222 120.300 -0.001 0.000 2.314 43 Y HA 0.254 4.804 4.550 0.001 0.000 0.334 43 Y C 0.590 176.374 175.900 -0.192 0.000 1.266 43 Y CA -0.106 57.947 58.100 -0.079 0.000 1.391 43 Y CB 0.966 39.394 38.460 -0.054 0.000 1.306 43 Y HN 0.254 nan 8.280 nan 0.000 0.558 44 C N 2.111 121.219 119.300 -0.321 0.000 2.698 44 C HA 0.794 5.254 4.460 0.000 0.000 0.309 44 C C -0.763 173.845 174.990 -0.638 0.000 1.186 44 C CA -0.429 58.225 59.018 -0.607 0.000 1.474 44 C CB 0.795 28.103 27.740 -0.719 0.000 2.020 44 C HN 0.773 nan 8.230 nan 0.000 0.474 45 S N 3.528 118.919 115.700 -0.515 0.000 2.571 45 S HA 0.750 5.220 4.470 0.000 0.000 0.284 45 S C -1.390 173.051 174.600 -0.265 0.000 1.128 45 S CA -0.373 57.657 58.200 -0.283 0.000 0.970 45 S CB 1.392 64.438 63.200 -0.255 0.000 1.039 45 S HN 0.843 nan 8.310 nan 0.000 0.485 46 V N 5.027 124.890 119.914 -0.084 0.000 2.435 46 V HA 0.675 4.795 4.120 0.000 0.000 0.290 46 V C -0.596 175.518 176.094 0.034 0.000 1.030 46 V CA -0.494 61.791 62.300 -0.025 0.000 0.881 46 V CB 1.567 33.462 31.823 0.120 0.000 0.983 46 V HN 0.731 nan 8.190 nan 0.000 0.445 47 V N 3.378 123.336 119.914 0.073 0.000 2.623 47 V HA 0.446 4.566 4.120 0.000 0.000 0.304 47 V C -0.110 176.102 176.094 0.196 0.000 1.054 47 V CA -0.416 61.971 62.300 0.144 0.000 0.882 47 V CB 2.263 34.196 31.823 0.184 0.000 1.002 47 V HN 0.873 nan 8.190 nan 0.000 0.424 48 T N 6.616 121.316 114.554 0.243 0.000 2.758 48 T HA 0.684 5.034 4.350 0.000 0.000 0.285 48 T C -0.154 174.639 174.700 0.156 0.000 0.981 48 T CA -0.117 62.108 62.100 0.208 0.000 0.965 48 T CB 0.616 69.629 68.868 0.241 0.000 0.927 48 T HN 0.654 nan 8.240 nan 0.000 0.448 49 I N 0.913 121.546 120.570 0.103 0.000 2.910 49 I HA 0.953 5.123 4.170 0.000 0.000 0.310 49 I C -0.824 175.309 176.117 0.027 0.000 1.043 49 I CA -1.228 60.096 61.300 0.041 0.000 1.053 49 I CB 1.941 39.912 38.000 -0.047 0.000 1.242 49 I HN 0.368 nan 8.210 nan 0.000 0.452 50 V N 2.621 122.528 119.914 -0.011 0.000 3.049 50 V HA 0.624 4.744 4.120 0.000 0.000 0.309 50 V C -1.657 174.267 176.094 -0.283 0.000 1.148 50 V CA -0.107 62.152 62.300 -0.069 0.000 0.990 50 V CB 2.229 34.093 31.823 0.068 0.000 1.039 50 V HN 1.153 nan 8.190 nan 0.000 0.430 51 D N 2.845 122.968 120.400 -0.461 0.000 2.837 51 D HA 0.302 4.942 4.640 0.000 0.000 0.294 51 D C 0.371 175.963 176.300 -1.179 0.000 1.158 51 D CA -0.312 53.247 54.000 -0.734 0.000 1.073 51 D CB 1.180 41.745 40.800 -0.390 0.000 1.419 51 D HN 0.338 nan 8.370 nan 0.000 0.584 52 Q N -0.739 118.416 119.800 -1.076 0.000 2.297 52 Q HA -0.033 4.307 4.340 0.000 0.000 0.208 52 Q C 1.757 177.509 176.000 -0.413 0.000 0.981 52 Q CA 2.281 57.492 55.803 -0.987 0.000 0.876 52 Q CB -0.561 27.866 28.738 -0.519 0.000 0.921 52 Q HN 0.736 nan 8.270 nan 0.000 0.446 53 T N -3.245 111.134 114.554 -0.292 0.000 3.118 53 T HA 0.007 4.357 4.350 0.000 0.000 0.260 53 T C 0.774 175.439 174.700 -0.059 0.000 1.139 53 T CA 0.582 62.611 62.100 -0.119 0.000 1.085 53 T CB -0.106 68.711 68.868 -0.085 0.000 0.934 53 T HN 0.381 nan 8.240 nan 0.000 0.518 54 N N -0.608 118.032 118.700 -0.099 0.000 2.828 54 N HA -0.148 4.592 4.740 0.000 0.000 0.248 54 N C -0.630 174.904 175.510 0.039 0.000 1.044 54 N CA 0.774 53.854 53.050 0.051 0.000 0.851 54 N CB -1.876 36.706 38.487 0.159 0.000 1.136 54 N HN 0.449 nan 8.380 nan 0.000 0.572 55 V N 1.066 120.971 119.914 -0.014 0.000 2.546 55 V HA 0.317 4.437 4.120 0.000 0.000 0.284 55 V C 0.609 176.709 176.094 0.009 0.000 1.050 55 V CA -0.315 61.990 62.300 0.008 0.000 0.981 55 V CB 1.669 33.492 31.823 0.001 0.000 0.990 55 V HN 0.020 nan 8.190 nan 0.000 0.474 56 K N 4.214 124.635 120.400 0.036 0.000 2.123 56 K HA 0.691 5.011 4.320 0.000 0.000 0.259 56 K C -0.979 175.650 176.600 0.048 0.000 0.960 56 K CA -0.756 55.559 56.287 0.047 0.000 0.872 56 K CB 2.355 34.893 32.500 0.063 0.000 1.079 56 K HN 0.458 nan 8.250 nan 0.000 0.440 57 L N 0.624 121.883 121.223 0.060 0.000 2.439 57 L HA 0.321 4.662 4.340 0.000 0.000 0.270 57 L C -0.951 175.976 176.870 0.094 0.000 0.972 57 L CA -0.032 54.851 54.840 0.073 0.000 0.836 57 L CB 2.240 44.346 42.059 0.078 0.000 1.255 57 L HN 0.524 nan 8.230 nan 0.000 0.404 58 T N 4.217 118.822 114.554 0.085 0.000 2.771 58 T HA 0.413 4.764 4.350 0.000 0.000 0.291 58 T C -0.589 174.155 174.700 0.073 0.000 0.954 58 T CA -0.095 62.060 62.100 0.091 0.000 1.045 58 T CB 0.118 69.028 68.868 0.070 0.000 0.917 58 T HN 0.668 nan 8.240 nan 0.000 0.484 59 C N 5.065 124.410 119.300 0.075 0.000 2.322 59 C HA 0.543 5.003 4.460 0.000 0.000 0.324 59 C C 0.192 175.109 174.990 -0.121 0.000 1.284 59 C CA -1.145 57.875 59.018 0.003 0.000 1.606 59 C CB -0.278 27.508 27.740 0.076 0.000 2.251 59 C HN 0.766 nan 8.230 nan 0.000 0.502 60 L N 4.568 125.668 121.223 -0.204 0.000 2.264 60 L HA 0.517 4.857 4.340 0.000 0.000 0.287 60 L C -0.584 175.899 176.870 -0.645 0.000 1.039 60 L CA -0.084 54.524 54.840 -0.386 0.000 0.829 60 L CB 0.212 42.148 42.059 -0.206 0.000 1.211 60 L HN 0.532 nan 8.230 nan 0.000 0.427 61 L N 3.861 124.576 121.223 -0.847 0.000 2.305 61 L HA 0.576 4.916 4.340 0.000 0.000 0.284 61 L C -0.833 175.453 176.870 -0.972 0.000 1.013 61 L CA -0.324 53.985 54.840 -0.885 0.000 0.819 61 L CB 1.129 42.691 42.059 -0.828 0.000 1.227 61 L HN 0.332 nan 8.230 nan 0.000 0.417 62 F N 1.215 120.960 119.950 -0.342 0.000 2.532 62 F HA 0.709 5.237 4.527 0.002 0.000 0.321 62 F C 0.297 175.987 175.800 -0.183 0.000 1.089 62 F CA -0.618 57.242 58.000 -0.232 0.000 0.926 62 F CB 2.279 41.168 39.000 -0.185 0.000 1.168 62 F HN 0.395 nan 8.300 nan 0.000 0.459 63 S N 0.313 116.062 115.700 0.082 0.000 2.537 63 S HA 0.521 4.991 4.470 0.000 0.000 0.271 63 S C 0.437 175.121 174.600 0.140 0.000 1.148 63 S CA -0.093 58.147 58.200 0.068 0.000 0.868 63 S CB 1.372 64.578 63.200 0.011 0.000 1.115 63 S HN 0.903 nan 8.310 nan 0.000 0.461 64 G N 2.016 110.888 108.800 0.120 0.000 2.572 64 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 64 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 64 G C 0.031 175.076 174.900 0.243 0.000 1.133 64 G CA 0.095 45.286 45.100 0.152 0.000 0.791 64 G HN 0.613 nan 8.290 nan 0.000 0.538 65 N N -1.021 117.783 118.700 0.174 0.000 2.417 65 N HA 0.327 5.067 4.740 0.000 0.000 0.274 65 N C 0.113 175.639 175.510 0.027 0.000 0.987 65 N CA -0.751 52.378 53.050 0.132 0.000 0.912 65 N CB 1.655 40.188 38.487 0.078 0.000 1.177 65 N HN 0.108 nan 8.380 nan 0.000 0.490 66 Y N 2.728 122.843 120.300 -0.308 0.000 2.102 66 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 66 Y C 2.123 177.857 175.900 -0.278 0.000 1.178 66 Y CA 1.905 59.641 58.100 -0.606 0.000 1.146 66 Y CB 0.297 38.260 38.460 -0.829 0.000 0.968 66 Y HN 0.602 nan 8.280 nan 0.000 0.504 67 E N 0.367 120.613 120.200 0.076 0.000 2.338 67 E HA -0.135 4.215 4.350 0.000 0.000 0.197 67 E C 1.947 178.507 176.600 -0.065 0.000 1.007 67 E CA 1.035 57.453 56.400 0.031 0.000 0.849 67 E CB -0.788 28.946 29.700 0.056 0.000 0.774 67 E HN 0.566 nan 8.360 nan 0.000 0.506 68 A N 1.181 123.964 122.820 -0.062 0.000 2.167 68 A HA 0.153 4.473 4.320 0.000 0.000 0.214 68 A C 1.412 178.963 177.584 -0.056 0.000 1.151 68 A CA 0.039 52.052 52.037 -0.040 0.000 0.735 68 A CB -0.276 18.730 19.000 0.011 0.000 0.802 68 A HN 0.174 nan 8.150 nan 0.000 0.467 69 L N 0.017 121.145 121.223 -0.159 0.000 2.421 69 L HA 0.292 4.632 4.340 0.000 0.000 0.263 69 L C -2.271 174.488 176.870 -0.185 0.000 1.122 69 L CA -2.321 52.401 54.840 -0.196 0.000 0.804 69 L CB 0.418 42.277 42.059 -0.333 0.000 1.150 69 L HN -0.032 nan 8.230 nan 0.000 0.457 70 P HA -0.030 nan 4.420 nan 0.000 0.261 70 P C -0.491 176.647 177.300 -0.270 0.000 1.173 70 P CA 0.500 63.518 63.100 -0.136 0.000 0.760 70 P CB 0.190 31.893 31.700 0.006 0.000 0.783 71 I N 4.773 125.139 120.570 -0.340 0.000 2.206 71 I HA 0.170 4.340 4.170 0.000 0.000 0.292 71 I C 0.352 176.048 176.117 -0.702 0.000 1.156 71 I CA 0.012 61.022 61.300 -0.483 0.000 1.356 71 I CB -0.557 37.180 38.000 -0.438 0.000 1.494 71 I HN 0.163 nan 8.210 nan 0.000 0.601 72 I N 3.532 123.710 120.570 -0.652 0.000 2.336 72 I HA 0.131 4.301 4.170 0.000 0.000 0.292 72 I C 0.166 175.874 176.117 -0.682 0.000 0.991 72 I CA -0.323 60.519 61.300 -0.763 0.000 1.227 72 I CB 1.189 38.594 38.000 -0.991 0.000 1.366 72 I HN 0.338 nan 8.210 nan 0.000 0.466 73 Y N 4.789 124.947 120.300 -0.237 0.000 2.498 73 Y HA 0.210 4.759 4.550 -0.001 0.000 0.259 73 Y C 0.500 176.545 175.900 0.242 0.000 1.086 73 Y CA -0.410 57.729 58.100 0.065 0.000 1.287 73 Y CB 0.255 38.754 38.460 0.066 0.000 1.146 73 Y HN 0.462 nan 8.280 nan 0.000 0.523 74 K N -1.274 119.220 120.400 0.156 0.000 2.597 74 K HA 0.308 4.628 4.320 0.000 0.000 0.282 74 K C -1.398 175.318 176.600 0.193 0.000 0.975 74 K CA -0.960 55.539 56.287 0.353 0.000 0.867 74 K CB 0.771 33.455 32.500 0.306 0.000 1.465 74 K HN -0.306 nan 8.250 nan 0.000 0.417 75 N N 0.092 119.010 118.700 0.363 0.000 2.441 75 N HA 0.185 4.925 4.740 0.000 0.000 0.251 75 N C 1.051 176.652 175.510 0.153 0.000 1.242 75 N CA 1.836 55.036 53.050 0.251 0.000 0.898 75 N CB 0.785 39.434 38.487 0.270 0.000 1.100 75 N HN 0.993 nan 8.380 nan 0.000 0.443 76 G N 0.611 109.482 108.800 0.117 0.000 2.258 76 G HA2 -0.245 3.715 3.960 0.000 0.000 0.233 76 G HA3 -0.245 3.715 3.960 0.000 0.000 0.233 76 G C -0.114 174.826 174.900 0.067 0.000 1.006 76 G CA -0.055 45.107 45.100 0.104 0.000 0.620 76 G HN 0.586 nan 8.290 nan 0.000 0.511 77 D N 0.539 120.950 120.400 0.018 0.000 2.419 77 D HA 0.448 5.088 4.640 0.000 0.000 0.236 77 D C 0.912 177.208 176.300 -0.008 0.000 1.165 77 D CA 0.384 54.374 54.000 -0.017 0.000 0.882 77 D CB 0.657 41.378 40.800 -0.132 0.000 1.201 77 D HN 0.384 nan 8.370 nan 0.000 0.443 78 I N 1.121 121.716 120.570 0.042 0.000 2.441 78 I HA 0.284 4.454 4.170 0.000 0.000 0.295 78 I C -0.047 176.110 176.117 0.066 0.000 0.994 78 I CA -0.943 60.396 61.300 0.066 0.000 1.144 78 I CB 1.676 39.742 38.000 0.111 0.000 1.314 78 I HN 0.068 nan 8.210 nan 0.000 0.445 79 V N 3.641 123.494 119.914 -0.101 0.000 2.864 79 V HA 0.671 4.791 4.120 0.000 0.000 0.314 79 V C -0.582 175.216 176.094 -0.494 0.000 1.073 79 V CA -0.858 61.256 62.300 -0.310 0.000 0.956 79 V CB 1.992 33.437 31.823 -0.631 0.000 1.023 79 V HN 0.855 nan 8.190 nan 0.000 0.435 80 R N 2.759 122.918 120.500 -0.569 0.000 2.439 80 R HA 0.564 4.904 4.340 0.000 0.000 0.310 80 R C -2.271 173.773 176.300 -0.426 0.000 0.955 80 R CA -0.466 55.117 56.100 -0.862 0.000 0.853 80 R CB 1.504 31.203 30.300 -1.001 0.000 1.171 80 R HN 0.697 nan 8.270 nan 0.000 0.449 81 F N 3.263 123.011 119.950 -0.337 0.000 2.458 81 F HA 0.446 4.974 4.527 0.002 0.000 0.336 81 F C 0.357 176.070 175.800 -0.145 0.000 1.114 81 F CA -0.784 57.040 58.000 -0.294 0.000 0.987 81 F CB 1.446 40.441 39.000 -0.007 0.000 1.130 81 F HN 0.456 nan 8.300 nan 0.000 0.458 82 H N 1.817 120.740 119.070 -0.246 0.000 2.492 82 H HA 0.512 5.069 4.556 0.001 0.000 0.345 82 H C -0.191 175.043 175.328 -0.156 0.000 1.136 82 H CA -1.138 54.804 56.048 -0.176 0.000 1.202 82 H CB 1.207 30.821 29.762 -0.247 0.000 1.524 82 H HN 0.511 nan 8.280 nan 0.000 0.506 83 R N 0.968 121.544 120.500 0.127 0.000 3.261 83 R HA -0.185 4.156 4.340 0.000 0.000 0.257 83 R C -1.421 175.035 176.300 0.260 0.000 1.014 83 R CA -0.091 56.097 56.100 0.148 0.000 0.681 83 R CB -1.337 29.040 30.300 0.128 0.000 1.155 83 R HN 0.269 nan 8.270 nan 0.000 0.424 84 L N 0.536 121.909 121.223 0.251 0.000 2.282 84 L HA 0.367 4.708 4.340 0.000 0.000 0.288 84 L C 0.228 177.189 176.870 0.151 0.000 1.033 84 L CA -0.102 54.893 54.840 0.259 0.000 0.807 84 L CB 1.189 43.432 42.059 0.306 0.000 1.209 84 L HN 0.116 nan 8.230 nan 0.000 0.423 85 K N 5.399 125.861 120.400 0.103 0.000 2.205 85 K HA 0.411 4.731 4.320 0.000 0.000 0.279 85 K C -1.025 175.615 176.600 0.067 0.000 1.027 85 K CA -0.670 55.661 56.287 0.073 0.000 0.932 85 K CB 0.734 33.265 32.500 0.052 0.000 1.032 85 K HN 0.544 nan 8.250 nan 0.000 0.466 86 I N 5.363 125.972 120.570 0.065 0.000 2.321 86 I HA 0.181 4.351 4.170 0.000 0.000 0.291 86 I C 0.087 176.238 176.117 0.056 0.000 0.998 86 I CA -0.256 61.082 61.300 0.064 0.000 1.227 86 I CB 0.985 39.023 38.000 0.065 0.000 1.368 86 I HN 0.776 nan 8.210 nan 0.000 0.466 87 Q N 5.027 124.862 119.800 0.060 0.000 2.605 87 Q HA 0.827 5.168 4.340 0.000 0.000 0.296 87 Q C -1.747 174.302 176.000 0.081 0.000 1.056 87 Q CA -0.988 54.853 55.803 0.064 0.000 0.778 87 Q CB 2.499 31.275 28.738 0.062 0.000 1.497 87 Q HN 0.242 nan 8.270 nan 0.000 0.443 88 V N 1.385 121.353 119.914 0.090 0.000 2.448 88 V HA 0.407 4.527 4.120 0.000 0.000 0.295 88 V C -1.610 174.582 176.094 0.164 0.000 1.025 88 V CA -0.665 61.696 62.300 0.102 0.000 0.859 88 V CB 1.092 32.952 31.823 0.061 0.000 0.988 88 V HN 0.714 nan 8.190 nan 0.000 0.431 89 Y N 4.435 124.747 120.300 0.020 0.000 2.326 89 Y HA 0.435 4.985 4.550 0.000 0.000 0.329 89 Y C 0.554 176.462 175.900 0.014 0.000 0.973 89 Y CA -1.414 56.697 58.100 0.018 0.000 1.162 89 Y CB 1.175 39.649 38.460 0.024 0.000 1.147 89 Y HN 0.742 nan 8.280 nan 0.000 0.456 90 K N 6.175 126.333 120.400 -0.402 0.000 3.451 90 K HA -0.339 3.981 4.320 0.000 0.000 0.273 90 K C 0.452 176.977 176.600 -0.125 0.000 0.944 90 K CA 1.115 57.206 56.287 -0.327 0.000 0.734 90 K CB -0.584 31.633 32.500 -0.471 0.000 1.437 90 K HN 0.938 nan 8.250 nan 0.000 0.454 91 K N -0.518 119.841 120.400 -0.067 0.000 3.274 91 K HA -0.239 4.081 4.320 0.000 0.000 0.305 91 K C -0.804 175.799 176.600 0.006 0.000 1.225 91 K CA 1.657 57.931 56.287 -0.022 0.000 0.904 91 K CB -0.219 32.265 32.500 -0.027 0.000 1.227 91 K HN 0.440 nan 8.250 nan 0.000 0.453 92 E N 1.283 121.500 120.200 0.028 0.000 2.176 92 E HA 0.126 4.476 4.350 0.000 0.000 0.267 92 E C -0.241 176.412 176.600 0.090 0.000 0.893 92 E CA -0.225 56.210 56.400 0.059 0.000 0.761 92 E CB 1.730 31.475 29.700 0.075 0.000 1.133 92 E HN 0.313 nan 8.360 nan 0.000 0.409 93 T N 1.210 115.807 114.554 0.071 0.000 2.851 93 T HA 0.366 4.716 4.350 0.000 0.000 0.298 93 T C 0.089 174.838 174.700 0.081 0.000 0.977 93 T CA -0.594 61.551 62.100 0.074 0.000 1.126 93 T CB 0.532 69.435 68.868 0.058 0.000 0.916 93 T HN 0.448 nan 8.240 nan 0.000 0.529 94 Q N 1.925 121.775 119.800 0.083 0.000 2.421 94 Q HA 0.715 5.055 4.340 0.000 0.000 0.280 94 Q C -0.397 175.638 176.000 0.057 0.000 1.085 94 Q CA -1.544 54.300 55.803 0.069 0.000 0.807 94 Q CB 1.694 30.469 28.738 0.062 0.000 1.405 94 Q HN 0.797 nan 8.270 nan 0.000 0.419 95 G N 1.032 109.862 108.800 0.049 0.000 2.412 95 G HA2 0.687 4.647 3.960 0.000 0.000 0.318 95 G HA3 0.687 4.647 3.960 0.000 0.000 0.318 95 G C -1.324 173.565 174.900 -0.019 0.000 1.146 95 G CA -0.753 44.373 45.100 0.044 0.000 0.882 95 G HN 0.688 nan 8.290 nan 0.000 0.501 96 I N 0.186 120.735 120.570 -0.035 0.000 2.913 96 I HA 0.400 4.570 4.170 0.000 0.000 0.302 96 I C 0.322 176.357 176.117 -0.138 0.000 1.246 96 I CA -0.872 60.375 61.300 -0.088 0.000 1.010 96 I CB 2.371 40.375 38.000 0.006 0.000 1.259 96 I HN 0.686 nan 8.210 nan 0.000 0.434 97 T N 2.457 116.847 114.554 -0.274 0.000 2.946 97 T HA 0.228 4.578 4.350 0.000 0.000 0.311 97 T C -0.018 174.649 174.700 -0.054 0.000 1.063 97 T CA -0.307 61.588 62.100 -0.342 0.000 1.139 97 T CB 1.039 69.637 68.868 -0.451 0.000 0.994 97 T HN 0.509 nan 8.240 nan 0.000 0.547 98 S N 1.038 116.774 115.700 0.060 0.000 2.677 98 S HA 0.573 5.043 4.470 0.000 0.000 0.304 98 S C 0.058 174.723 174.600 0.109 0.000 1.108 98 S CA -0.869 57.381 58.200 0.083 0.000 0.944 98 S CB 1.202 64.463 63.200 0.101 0.000 1.127 98 S HN 0.819 nan 8.310 nan 0.000 0.511 99 S N 1.113 116.860 115.700 0.078 0.000 2.552 99 S HA 0.393 4.863 4.470 0.000 0.000 0.289 99 S C 1.253 175.914 174.600 0.100 0.000 1.304 99 S CA 0.805 59.051 58.200 0.077 0.000 1.063 99 S CB 0.229 63.460 63.200 0.051 0.000 0.848 99 S HN 1.542 nan 8.310 nan 0.000 0.499 100 G N 2.190 111.053 108.800 0.105 0.000 2.162 100 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 100 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 100 G C 0.052 175.021 174.900 0.115 0.000 0.976 100 G CA 0.016 45.177 45.100 0.101 0.000 0.655 100 G HN 0.728 nan 8.290 nan 0.000 0.533 101 F N 1.565 121.516 119.950 0.002 0.000 2.635 101 F HA 0.385 4.912 4.527 -0.000 0.000 0.379 101 F C 0.491 176.266 175.800 -0.042 0.000 1.094 101 F CA 0.715 58.695 58.000 -0.032 0.000 1.300 101 F CB 0.476 39.416 39.000 -0.100 0.000 1.035 101 F HN 0.779 nan 8.300 nan 0.000 0.581 102 A N 4.291 126.563 122.820 -0.913 0.000 2.549 102 A HA 0.692 5.012 4.320 0.000 0.000 0.297 102 A C -1.015 176.042 177.584 -0.878 0.000 1.061 102 A CA -0.046 51.605 52.037 -0.643 0.000 0.690 102 A CB 1.427 20.268 19.000 -0.265 0.000 1.287 102 A HN 1.142 nan 8.150 nan 0.000 0.402 103 S N 1.045 116.409 115.700 -0.561 0.000 2.595 103 S HA 0.867 5.338 4.470 0.000 0.000 0.281 103 S C -1.170 173.173 174.600 -0.427 0.000 1.117 103 S CA -0.673 57.298 58.200 -0.381 0.000 0.873 103 S CB 1.283 64.446 63.200 -0.062 0.000 1.108 103 S HN 0.795 nan 8.310 nan 0.000 0.477 104 L N 1.700 122.646 121.223 -0.462 0.000 2.385 104 L HA 0.633 4.973 4.340 0.000 0.000 0.273 104 L C -0.615 175.856 176.870 -0.665 0.000 0.990 104 L CA -0.541 53.892 54.840 -0.679 0.000 0.821 104 L CB 2.533 44.158 42.059 -0.723 0.000 1.279 104 L HN 0.791 nan 8.230 nan 0.000 0.412 105 T N 1.997 116.081 114.554 -0.783 0.000 2.887 105 T HA 0.740 5.091 4.350 0.000 0.000 0.288 105 T C -0.873 173.364 174.700 -0.773 0.000 1.021 105 T CA -0.379 61.368 62.100 -0.588 0.000 1.000 105 T CB 1.424 70.036 68.868 -0.427 0.000 1.034 105 T HN 0.150 nan 8.240 nan 0.000 0.467 106 F N 0.225 120.076 119.950 -0.165 0.000 2.613 106 F HA 0.431 4.957 4.527 -0.002 0.000 0.314 106 F C 0.588 176.346 175.800 -0.071 0.000 1.075 106 F CA -1.323 56.613 58.000 -0.107 0.000 0.945 106 F CB 1.382 40.337 39.000 -0.075 0.000 1.310 106 F HN 0.432 nan 8.300 nan 0.000 0.467 107 E N 0.205 120.508 120.200 0.171 0.000 2.398 107 E HA 0.230 4.580 4.350 0.000 0.000 0.263 107 E C 0.551 177.209 176.600 0.096 0.000 1.046 107 E CA 0.151 56.614 56.400 0.105 0.000 0.908 107 E CB 0.809 30.562 29.700 0.087 0.000 0.963 107 E HN 0.894 nan 8.360 nan 0.000 0.431 108 G N 2.009 110.853 108.800 0.074 0.000 3.126 108 G HA2 -0.035 3.925 3.960 0.000 0.000 0.224 108 G HA3 -0.035 3.925 3.960 0.000 0.000 0.224 108 G C 0.312 175.244 174.900 0.053 0.000 1.142 108 G CA -0.154 44.985 45.100 0.064 0.000 0.759 108 G HN 0.505 nan 8.290 nan 0.000 0.550 109 T N -0.298 114.284 114.554 0.047 0.000 2.845 109 T HA 0.584 4.935 4.350 0.000 0.000 0.288 109 T C 0.318 175.033 174.700 0.024 0.000 0.980 109 T CA -0.749 61.373 62.100 0.037 0.000 1.071 109 T CB 2.032 70.921 68.868 0.036 0.000 0.941 109 T HN -0.027 nan 8.240 nan 0.000 0.487 110 L N 2.965 124.200 121.223 0.019 0.000 2.578 110 L HA 0.296 4.636 4.340 0.000 0.000 0.279 110 L C 1.714 178.591 176.870 0.011 0.000 1.227 110 L CA 1.130 55.976 54.840 0.011 0.000 0.900 110 L CB -0.282 41.783 42.059 0.010 0.000 1.144 110 L HN 1.219 nan 8.230 nan 0.000 0.496 111 G N 2.073 110.878 108.800 0.008 0.000 2.179 111 G HA2 -0.280 3.681 3.960 0.000 0.000 0.260 111 G HA3 -0.280 3.681 3.960 0.000 0.000 0.260 111 G C 0.442 175.353 174.900 0.018 0.000 0.977 111 G CA 0.069 45.177 45.100 0.012 0.000 0.641 111 G HN 0.989 nan 8.290 nan 0.000 0.533 112 A N 0.607 123.439 122.820 0.020 0.000 2.366 112 A HA 0.675 4.995 4.320 0.000 0.000 0.249 112 A C -1.174 176.432 177.584 0.036 0.000 1.084 112 A CA -0.465 51.589 52.037 0.029 0.000 0.794 112 A CB 0.064 19.086 19.000 0.035 0.000 1.034 112 A HN 0.225 nan 8.150 nan 0.000 0.491 113 P HA 0.171 nan 4.420 nan 0.000 0.268 113 P C -0.775 176.572 177.300 0.078 0.000 1.208 113 P CA 0.347 63.485 63.100 0.064 0.000 0.777 113 P CB 0.316 32.053 31.700 0.062 0.000 0.875 114 I N 3.691 124.316 120.570 0.091 0.000 2.377 114 I HA 0.288 4.458 4.170 0.000 0.000 0.282 114 I C -0.171 176.081 176.117 0.225 0.000 1.091 114 I CA -0.080 61.286 61.300 0.109 0.000 1.207 114 I CB 0.003 37.917 38.000 -0.144 0.000 1.429 114 I HN 0.124 nan 8.210 nan 0.000 0.491 115 I N 8.089 128.783 120.570 0.207 0.000 2.390 115 I HA 0.312 4.482 4.170 0.000 0.000 0.283 115 I C -2.149 173.911 176.117 -0.095 0.000 1.016 115 I CA -1.966 59.386 61.300 0.085 0.000 1.151 115 I CB 1.614 39.639 38.000 0.042 0.000 1.293 115 I HN 0.246 nan 8.210 nan 0.000 0.458 116 P HA 0.145 nan 4.420 nan 0.000 0.267 116 P C -0.908 175.995 177.300 -0.661 0.000 1.205 116 P CA -0.161 62.410 63.100 -0.882 0.000 0.765 116 P CB 0.651 31.761 31.700 -0.983 0.000 0.828 117 R N 1.701 121.776 120.500 -0.708 0.000 2.338 117 R HA 0.706 5.046 4.340 0.000 0.000 0.317 117 R C 0.192 176.171 176.300 -0.536 0.000 0.968 117 R CA -0.475 55.337 56.100 -0.479 0.000 0.849 117 R CB 1.720 31.801 30.300 -0.365 0.000 1.128 117 R HN 0.481 nan 8.270 nan 0.000 0.448 118 T N -0.535 113.751 114.554 -0.446 0.000 2.827 118 T HA 0.080 4.430 4.350 0.000 0.000 0.328 118 T C 0.376 174.920 174.700 -0.261 0.000 1.598 118 T CA -0.483 61.365 62.100 -0.419 0.000 1.043 118 T CB 1.344 69.830 68.868 -0.637 0.000 1.447 118 T HN 0.549 nan 8.240 nan 0.000 0.491 119 S N 0.933 116.520 115.700 -0.188 0.000 2.548 119 S HA 0.256 4.726 4.470 0.000 0.000 0.215 119 S C 0.787 175.348 174.600 -0.066 0.000 0.976 119 S CA -0.163 57.978 58.200 -0.099 0.000 0.908 119 S CB 0.031 63.192 63.200 -0.064 0.000 0.781 119 S HN 0.568 nan 8.310 nan 0.000 0.519 120 S N 2.339 117.987 115.700 -0.087 0.000 2.537 120 S HA 0.172 4.642 4.470 0.000 0.000 0.286 120 S C 1.012 175.658 174.600 0.076 0.000 1.299 120 S CA -0.336 57.872 58.200 0.013 0.000 1.067 120 S CB 1.217 64.434 63.200 0.029 0.000 0.864 120 S HN 0.564 nan 8.310 nan 0.000 0.494 121 K N 2.469 122.887 120.400 0.029 0.000 2.076 121 K HA -0.015 4.305 4.320 0.000 0.000 0.204 121 K C -0.680 175.723 176.600 -0.330 0.000 1.051 121 K CA 1.066 57.245 56.287 -0.181 0.000 0.949 121 K CB 0.075 32.401 32.500 -0.290 0.000 0.726 121 K HN 0.648 nan 8.250 nan 0.000 0.443 122 Y N 0.450 120.830 120.300 0.134 0.000 2.341 122 Y HA 0.334 4.885 4.550 0.001 0.000 0.338 122 Y C -0.716 175.303 175.900 0.198 0.000 0.965 122 Y CA -1.344 56.808 58.100 0.087 0.000 1.108 122 Y CB 1.319 39.814 38.460 0.058 0.000 1.180 122 Y HN 0.005 nan 8.280 nan 0.000 0.458 123 F N 0.515 120.561 119.950 0.160 0.000 2.641 123 F HA 0.464 4.991 4.527 0.001 0.000 0.308 123 F C -1.283 174.625 175.800 0.179 0.000 1.105 123 F CA -1.350 56.724 58.000 0.122 0.000 0.964 123 F CB 1.358 40.359 39.000 0.003 0.000 1.294 123 F HN 0.369 nan 8.300 nan 0.000 0.442 124 N N 2.225 121.158 118.700 0.387 0.000 2.497 124 N HA 0.292 5.033 4.740 0.000 0.000 0.271 124 N C -1.982 173.851 175.510 0.539 0.000 1.142 124 N CA 0.171 53.445 53.050 0.372 0.000 0.965 124 N CB 0.921 39.672 38.487 0.441 0.000 1.077 124 N HN 0.702 nan 8.380 nan 0.000 0.462 125 F N 2.640 122.731 119.950 0.236 0.000 2.915 125 F HA 0.239 4.766 4.527 -0.001 0.000 0.350 125 F C -0.485 175.442 175.800 0.211 0.000 1.248 125 F CA -0.476 57.699 58.000 0.292 0.000 1.084 125 F CB 0.736 39.952 39.000 0.360 0.000 1.391 125 F HN 0.438 nan 8.300 nan 0.000 0.548 126 T N 0.188 114.675 114.554 -0.111 0.000 2.883 126 T HA 0.273 4.623 4.350 0.000 0.000 0.284 126 T C 0.905 175.428 174.700 -0.295 0.000 1.041 126 T CA 0.166 62.167 62.100 -0.164 0.000 1.007 126 T CB 1.470 70.348 68.868 0.017 0.000 1.220 126 T HN 0.490 nan 8.240 nan 0.000 0.552 127 T N -0.810 113.618 114.554 -0.209 0.000 2.881 127 T HA -0.136 4.214 4.350 0.000 0.000 0.270 127 T C 1.634 176.271 174.700 -0.106 0.000 1.068 127 T CA 2.170 64.147 62.100 -0.206 0.000 1.131 127 T CB -0.716 68.059 68.868 -0.156 0.000 0.871 127 T HN 0.756 nan 8.240 nan 0.000 0.479 128 E N 1.131 121.295 120.200 -0.059 0.000 2.153 128 E HA -0.127 4.223 4.350 0.000 0.000 0.194 128 E C 1.900 178.460 176.600 -0.068 0.000 0.988 128 E CA 1.685 58.069 56.400 -0.026 0.000 0.811 128 E CB -0.478 29.257 29.700 0.059 0.000 0.746 128 E HN 0.565 nan 8.360 nan 0.000 0.466 129 D N -0.859 119.518 120.400 -0.038 0.000 2.117 129 D HA -0.137 4.503 4.640 0.000 0.000 0.198 129 D C 1.670 177.877 176.300 -0.154 0.000 0.982 129 D CA 1.097 55.090 54.000 -0.012 0.000 0.828 129 D CB -0.305 40.639 40.800 0.239 0.000 0.967 129 D HN 0.348 nan 8.370 nan 0.000 0.464 130 H N 1.391 120.307 119.070 -0.258 0.000 2.290 130 H HA -0.070 4.487 4.556 0.001 0.000 0.298 130 H C 2.080 177.269 175.328 -0.231 0.000 1.087 130 H CA 1.571 57.486 56.048 -0.222 0.000 1.291 130 H CB 0.077 29.727 29.762 -0.187 0.000 1.369 130 H HN 0.026 nan 8.280 nan 0.000 0.492 131 K N -0.533 119.819 120.400 -0.081 0.000 2.063 131 K HA -0.155 4.165 4.320 0.000 0.000 0.208 131 K C 2.182 178.637 176.600 -0.241 0.000 1.048 131 K CA 1.537 57.748 56.287 -0.128 0.000 0.928 131 K CB -0.003 32.437 32.500 -0.100 0.000 0.713 131 K HN 0.211 nan 8.250 nan 0.000 0.442 132 M N 0.380 119.749 119.600 -0.386 0.000 2.117 132 M HA -0.132 4.349 4.480 0.000 0.000 0.262 132 M C 2.292 178.206 176.300 -0.643 0.000 1.065 132 M CA 1.391 56.304 55.300 -0.644 0.000 1.114 132 M CB -0.602 31.273 32.600 -1.208 0.000 1.361 132 M HN -0.018 nan 8.290 nan 0.000 0.408 133 V N 0.574 120.124 119.914 -0.607 0.000 2.261 133 V HA -0.254 3.866 4.120 0.000 0.000 0.246 133 V C 2.190 178.105 176.094 -0.298 0.000 1.047 133 V CA 1.814 63.819 62.300 -0.493 0.000 1.015 133 V CB -0.785 30.623 31.823 -0.691 0.000 0.642 133 V HN 0.477 nan 8.190 nan 0.000 0.446 134 E N 0.459 120.510 120.200 -0.249 0.000 2.097 134 E HA -0.250 4.100 4.350 0.000 0.000 0.196 134 E C 2.276 178.818 176.600 -0.096 0.000 1.000 134 E CA 1.424 57.741 56.400 -0.138 0.000 0.804 134 E CB -0.393 29.248 29.700 -0.099 0.000 0.740 134 E HN 0.611 nan 8.360 nan 0.000 0.454 135 A N 1.086 123.828 122.820 -0.130 0.000 1.933 135 A HA -0.147 4.173 4.320 0.000 0.000 0.218 135 A C 2.181 179.749 177.584 -0.026 0.000 1.175 135 A CA 1.037 53.025 52.037 -0.082 0.000 0.628 135 A CB -0.525 18.396 19.000 -0.132 0.000 0.814 135 A HN 0.145 nan 8.150 nan 0.000 0.444 136 L N -1.380 119.795 121.223 -0.081 0.000 2.156 136 L HA -0.121 4.220 4.340 0.000 0.000 0.208 136 L C 2.849 179.801 176.870 0.136 0.000 1.095 136 L CA 1.024 55.870 54.840 0.011 0.000 0.770 136 L CB -0.347 41.666 42.059 -0.077 0.000 0.914 136 L HN 0.359 nan 8.230 nan 0.000 0.439 137 R N -0.849 119.679 120.500 0.047 0.000 2.075 137 R HA -0.107 4.233 4.340 0.000 0.000 0.232 137 R C 2.244 178.593 176.300 0.082 0.000 1.126 137 R CA 1.013 57.148 56.100 0.060 0.000 0.963 137 R CB -0.370 29.933 30.300 0.006 0.000 0.858 137 R HN 0.142 nan 8.270 nan 0.000 0.435 138 V N -0.045 119.914 119.914 0.075 0.000 2.261 138 V HA -0.266 3.855 4.120 0.000 0.000 0.246 138 V C 1.886 178.061 176.094 0.136 0.000 1.047 138 V CA 1.908 64.255 62.300 0.079 0.000 1.015 138 V CB -0.520 31.340 31.823 0.062 0.000 0.642 138 V HN 0.501 nan 8.190 nan 0.000 0.446 139 W N 1.004 122.304 121.300 -0.001 0.000 2.335 139 W HA -0.239 4.424 4.660 0.005 0.000 0.311 139 W C 2.431 179.013 176.519 0.105 0.000 1.213 139 W CA 2.333 59.686 57.345 0.014 0.000 1.274 139 W CB -0.398 29.002 29.460 -0.100 0.000 1.148 139 W HN 0.191 nan 8.180 nan 0.000 0.498 140 A N 0.272 123.214 122.820 0.203 0.000 1.933 140 A HA -0.228 4.092 4.320 0.000 0.000 0.218 140 A C 2.103 179.633 177.584 -0.091 0.000 1.175 140 A CA 2.608 54.641 52.037 -0.007 0.000 0.628 140 A CB -1.580 17.544 19.000 0.208 0.000 0.814 140 A HN 0.449 nan 8.150 nan 0.000 0.444 141 S N -1.050 114.632 115.700 -0.029 0.000 2.420 141 S HA -0.191 4.279 4.470 0.000 0.000 0.237 141 S C 1.845 176.388 174.600 -0.096 0.000 1.023 141 S CA 2.172 60.348 58.200 -0.040 0.000 0.991 141 S CB -0.939 62.253 63.200 -0.015 0.000 0.792 141 S HN 0.693 nan 8.310 nan 0.000 0.488 142 T N -0.181 114.283 114.554 -0.149 0.000 3.039 142 T HA 0.121 4.472 4.350 0.000 0.000 0.250 142 T C 0.944 175.377 174.700 -0.444 0.000 1.052 142 T CA 0.354 62.296 62.100 -0.262 0.000 1.125 142 T CB -0.317 68.380 68.868 -0.286 0.000 0.908 142 T HN 0.616 nan 8.240 nan 0.000 0.473 143 H N 0.188 118.919 119.070 -0.566 0.000 2.520 143 H HA 0.603 5.159 4.556 -0.000 0.000 0.284 143 H C 0.101 175.188 175.328 -0.402 0.000 1.037 143 H CA -0.027 55.658 56.048 -0.605 0.000 1.168 143 H CB -0.029 29.033 29.762 -1.167 0.000 1.497 143 H HN 0.328 nan 8.280 nan 0.000 0.547 144 M N -1.149 118.348 119.600 -0.172 0.000 2.813 144 M HA 0.360 4.841 4.480 0.000 0.000 0.270 144 M C -0.750 175.535 176.300 -0.026 0.000 1.267 144 M CA -0.721 54.546 55.300 -0.056 0.000 0.822 144 M CB 2.367 34.967 32.600 -0.001 0.000 1.671 144 M HN -0.185 nan 8.290 nan 0.000 0.468 145 S N 1.765 117.477 115.700 0.020 0.000 2.525 145 S HA 0.637 5.108 4.470 0.000 0.000 0.290 145 S C -2.207 172.420 174.600 0.044 0.000 1.152 145 S CA -1.009 57.208 58.200 0.028 0.000 1.072 145 S CB 0.741 63.969 63.200 0.046 0.000 1.027 145 S HN 0.435 nan 8.310 nan 0.000 0.500 146 P HA 0.334 nan 4.420 nan 0.000 0.271 146 P C -0.542 176.794 177.300 0.061 0.000 1.244 146 P CA -0.283 62.842 63.100 0.042 0.000 0.793 146 P CB 0.487 32.204 31.700 0.028 0.000 0.984 150 L N 4.154 125.414 121.223 0.061 0.000 2.504 150 L HA 0.681 5.021 4.340 0.000 0.000 0.265 150 L C -1.165 175.748 176.870 0.071 0.000 0.975 150 L CA -0.944 53.938 54.840 0.070 0.000 0.864 150 L CB 1.076 43.158 42.059 0.039 0.000 1.212 150 L HN 0.618 nan 8.230 nan 0.000 0.416 151 L N 5.468 126.760 121.223 0.115 0.000 2.410 151 L HA 0.328 4.668 4.340 0.000 0.000 0.273 151 L C -0.245 176.676 176.870 0.084 0.000 1.144 151 L CA 0.431 55.322 54.840 0.085 0.000 0.863 151 L CB 0.198 42.309 42.059 0.087 0.000 1.140 151 L HN 0.463 nan 8.230 nan 0.000 0.463 152 K N 4.810 125.222 120.400 0.021 0.000 2.087 152 K HA 0.241 4.561 4.320 0.000 0.000 0.255 152 K C 1.078 177.675 176.600 -0.004 0.000 0.988 152 K CA -0.553 55.745 56.287 0.018 0.000 0.915 152 K CB 1.151 33.646 32.500 -0.008 0.000 1.043 152 K HN 0.665 nan 8.250 nan 0.000 0.457 153 L N 0.770 122.010 121.223 0.029 0.000 2.127 153 L HA -0.238 4.102 4.340 0.000 0.000 0.211 153 L C 2.373 179.250 176.870 0.013 0.000 1.089 153 L CA 1.285 56.148 54.840 0.039 0.000 0.757 153 L CB -0.525 41.575 42.059 0.067 0.000 0.899 153 L HN 0.741 nan 8.230 nan 0.000 0.434 154 C N -2.206 117.092 119.300 -0.002 0.000 2.449 154 C HA -0.046 4.414 4.460 0.000 0.000 0.283 154 C C 1.542 176.505 174.990 -0.045 0.000 1.453 154 C CA -0.049 58.959 59.018 -0.017 0.000 1.779 154 C CB -0.936 26.793 27.740 -0.018 0.000 1.779 154 C HN 0.455 nan 8.230 nan 0.000 0.546 155 D N 1.221 121.584 120.400 -0.062 0.000 2.398 155 D HA 0.153 4.793 4.640 0.000 0.000 0.210 155 D C 0.970 177.195 176.300 -0.126 0.000 1.094 155 D CA 0.261 54.213 54.000 -0.080 0.000 0.839 155 D CB 0.819 41.581 40.800 -0.064 0.000 0.963 155 D HN 0.582 nan 8.370 nan 0.000 0.506 156 V N -0.341 119.468 119.914 -0.175 0.000 2.843 156 V HA 0.160 4.280 4.120 0.000 0.000 0.305 156 V C 0.194 176.208 176.094 -0.133 0.000 1.065 156 V CA -0.483 61.655 62.300 -0.270 0.000 1.116 156 V CB 0.707 32.320 31.823 -0.350 0.000 0.968 156 V HN -0.110 nan 8.190 nan 0.000 0.487 157 Q N 3.568 123.289 119.800 -0.132 0.000 2.193 157 Q HA 0.382 4.722 4.340 0.000 0.000 0.246 157 Q C -1.794 174.165 176.000 -0.068 0.000 0.959 157 Q CA -1.706 54.062 55.803 -0.057 0.000 0.904 157 Q CB 1.239 29.949 28.738 -0.047 0.000 1.238 157 Q HN 0.495 nan 8.270 nan 0.000 0.469 158 P HA -0.222 nan 4.420 nan 0.000 0.217 158 P C -0.170 177.005 177.300 -0.209 0.000 1.158 158 P CA 1.677 64.712 63.100 -0.108 0.000 0.887 158 P CB 0.245 31.897 31.700 -0.081 0.000 0.792 159 M N -0.782 118.719 119.600 -0.165 0.000 2.098 159 M HA 0.249 4.729 4.480 0.000 0.000 0.265 159 M C -1.504 174.729 176.300 -0.112 0.000 0.940 159 M CA -0.306 54.870 55.300 -0.206 0.000 1.007 159 M CB 1.102 33.608 32.600 -0.157 0.000 1.823 159 M HN -0.156 nan 8.290 nan 0.000 0.453 160 Q N 2.248 121.978 119.800 -0.117 0.000 2.633 160 Q HA 0.465 4.805 4.340 0.000 0.000 0.289 160 Q C -1.979 174.072 176.000 0.085 0.000 0.940 160 Q CA -1.010 54.799 55.803 0.010 0.000 0.785 160 Q CB 1.482 30.247 28.738 0.044 0.000 1.467 160 Q HN 0.562 nan 8.270 nan 0.000 0.401 161 Y N 0.986 121.463 120.300 0.295 0.000 2.361 161 Y HA 0.760 5.310 4.550 -0.001 0.000 0.332 161 Y C -0.343 175.797 175.900 0.401 0.000 1.101 161 Y CA -0.348 57.942 58.100 0.317 0.000 1.137 161 Y CB 1.543 40.067 38.460 0.107 0.000 1.207 161 Y HN 0.672 nan 8.280 nan 0.000 0.463 162 F N -1.032 119.085 119.950 0.279 0.000 2.741 162 F HA 0.587 5.113 4.527 -0.002 0.000 0.313 162 F C -1.833 174.068 175.800 0.169 0.000 1.153 162 F CA -1.366 56.752 58.000 0.197 0.000 0.931 162 F CB 1.368 40.458 39.000 0.149 0.000 1.335 162 F HN 0.175 nan 8.300 nan 0.000 0.460 163 D N 2.725 123.151 120.400 0.042 0.000 2.280 163 D HA 0.407 5.047 4.640 0.000 0.000 0.236 163 D C -1.122 175.040 176.300 -0.229 0.000 1.082 163 D CA -0.040 53.854 54.000 -0.176 0.000 0.834 163 D CB 2.213 43.003 40.800 -0.016 0.000 1.100 163 D HN 0.612 nan 8.370 nan 0.000 0.486 164 L N 2.223 123.181 121.223 -0.441 0.000 2.272 164 L HA 0.359 4.699 4.340 0.000 0.000 0.289 164 L C -0.361 176.422 176.870 -0.144 0.000 1.032 164 L CA -0.075 54.639 54.840 -0.210 0.000 0.810 164 L CB 1.494 43.380 42.059 -0.288 0.000 1.205 164 L HN 0.153 nan 8.230 nan 0.000 0.422 165 T N 5.281 119.804 114.554 -0.052 0.000 2.767 165 T HA 0.610 4.961 4.350 0.000 0.000 0.288 165 T C -0.249 174.436 174.700 -0.025 0.000 0.963 165 T CA -0.147 61.918 62.100 -0.059 0.000 1.019 165 T CB 0.181 69.018 68.868 -0.053 0.000 0.923 165 T HN 0.900 nan 8.240 nan 0.000 0.468 166 C N 2.390 121.692 119.300 0.003 0.000 3.314 166 C HA 0.751 5.211 4.460 0.000 0.000 0.344 166 C C -1.321 173.741 174.990 0.121 0.000 1.461 166 C CA -1.180 57.855 59.018 0.027 0.000 1.249 166 C CB 1.399 29.145 27.740 0.009 0.000 1.632 166 C HN 0.804 nan 8.230 nan 0.000 0.452 167 Q N 0.540 120.411 119.800 0.119 0.000 2.312 167 Q HA 0.662 5.002 4.340 0.000 0.000 0.263 167 Q C -1.450 174.616 176.000 0.111 0.000 0.995 167 Q CA -0.634 55.217 55.803 0.079 0.000 0.853 167 Q CB 1.736 30.558 28.738 0.140 0.000 1.300 167 Q HN 0.787 nan 8.270 nan 0.000 0.448 168 L N 5.050 126.253 121.223 -0.034 0.000 2.319 168 L HA 0.200 4.540 4.340 0.000 0.000 0.280 168 L C -0.483 176.367 176.870 -0.033 0.000 1.099 168 L CA 0.660 55.487 54.840 -0.021 0.000 0.828 168 L CB 0.609 42.638 42.059 -0.051 0.000 1.150 168 L HN 0.927 nan 8.230 nan 0.000 0.442 169 L N 4.225 125.416 121.223 -0.054 0.000 2.500 169 L HA 0.481 4.821 4.340 0.000 0.000 0.219 169 L C 0.882 177.678 176.870 -0.124 0.000 1.057 169 L CA 0.325 55.088 54.840 -0.129 0.000 0.854 169 L CB 0.255 42.136 42.059 -0.298 0.000 1.078 169 L HN 0.775 nan 8.230 nan 0.000 0.480 170 G N 0.053 108.789 108.800 -0.105 0.000 2.704 170 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 170 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 170 G C -1.574 173.287 174.900 -0.066 0.000 1.421 170 G CA -0.411 44.629 45.100 -0.101 0.000 0.870 170 G HN -0.178 nan 8.290 nan 0.000 0.492 171 K N -0.534 119.831 120.400 -0.060 0.000 2.464 171 K HA 0.780 5.100 4.320 0.000 0.000 0.253 171 K C -1.108 175.357 176.600 -0.225 0.000 0.933 171 K CA -0.862 55.404 56.287 -0.035 0.000 0.801 171 K CB 2.884 35.512 32.500 0.212 0.000 1.271 171 K HN 0.876 nan 8.250 nan 0.000 0.430 172 A N 2.057 124.511 122.820 -0.610 0.000 2.488 172 A HA 0.346 4.666 4.320 0.000 0.000 0.295 172 A C -0.965 176.016 177.584 -1.004 0.000 1.045 172 A CA -0.832 50.846 52.037 -0.597 0.000 0.703 172 A CB 1.084 19.855 19.000 -0.383 0.000 1.271 172 A HN 0.581 nan 8.150 nan 0.000 0.400 173 E N 0.990 120.846 120.200 -0.573 0.000 2.404 173 E HA 0.294 4.644 4.350 0.000 0.000 0.261 173 E C 0.362 176.792 176.600 -0.284 0.000 1.074 173 E CA 0.069 56.261 56.400 -0.348 0.000 0.917 173 E CB 1.461 31.146 29.700 -0.025 0.000 0.965 173 E HN 0.420 nan 8.360 nan 0.000 0.433 174 V N 0.701 120.514 119.914 -0.168 0.000 3.444 174 V HA -0.038 4.083 4.120 0.000 0.000 0.210 174 V C 0.345 176.414 176.094 -0.041 0.000 1.217 174 V CA 0.883 63.106 62.300 -0.129 0.000 1.302 174 V CB 0.169 31.902 31.823 -0.151 0.000 1.341 174 V HN 0.694 nan 8.190 nan 0.000 0.522 175 D N -1.160 119.245 120.400 0.009 0.000 2.740 175 D HA 0.333 4.973 4.640 0.000 0.000 0.305 175 D C 1.098 177.441 176.300 0.072 0.000 1.583 175 D CA 0.713 54.736 54.000 0.039 0.000 0.790 175 D CB 0.500 41.328 40.800 0.047 0.000 1.187 175 D HN 0.598 nan 8.370 nan 0.000 0.447 176 G N 0.875 109.732 108.800 0.094 0.000 2.708 176 G HA2 -0.409 3.552 3.960 0.000 0.000 0.229 176 G HA3 -0.409 3.552 3.960 0.000 0.000 0.229 176 G C 1.399 176.379 174.900 0.132 0.000 1.236 176 G CA 0.526 45.694 45.100 0.113 0.000 0.749 176 G HN 1.046 nan 8.290 nan 0.000 0.515 177 A N 0.194 123.096 122.820 0.136 0.000 2.167 177 A HA 0.598 4.918 4.320 0.000 0.000 0.214 177 A C 1.430 179.143 177.584 0.214 0.000 1.151 177 A CA 2.213 54.357 52.037 0.178 0.000 0.735 177 A CB -0.285 18.829 19.000 0.189 0.000 0.802 177 A HN 2.117 nan 8.150 nan 0.000 0.467 178 S N -2.419 113.366 115.700 0.141 0.000 2.618 178 S HA 0.774 5.244 4.470 0.000 0.000 0.277 178 S C -1.083 173.570 174.600 0.089 0.000 1.138 178 S CA -0.719 57.490 58.200 0.015 0.000 0.844 178 S CB 1.574 64.671 63.200 -0.171 0.000 1.127 178 S HN 0.567 nan 8.310 nan 0.000 0.474 179 F N 0.735 120.596 119.950 -0.148 0.000 2.596 179 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 179 F C -1.731 173.992 175.800 -0.129 0.000 1.116 179 F CA -0.922 57.019 58.000 -0.100 0.000 0.957 179 F CB 1.631 40.603 39.000 -0.045 0.000 1.250 179 F HN 0.784 nan 8.300 nan 0.000 0.444 180 L N 6.254 127.176 121.223 -0.503 0.000 2.289 180 L HA 0.649 4.989 4.340 0.000 0.000 0.285 180 L C -1.659 175.102 176.870 -0.182 0.000 1.049 180 L CA -0.213 54.437 54.840 -0.316 0.000 0.804 180 L CB 1.070 42.899 42.059 -0.383 0.000 1.195 180 L HN 0.576 nan 8.230 nan 0.000 0.428 181 L N 5.548 126.748 121.223 -0.039 0.000 2.356 181 L HA 0.514 4.854 4.340 0.000 0.000 0.277 181 L C -0.429 176.410 176.870 -0.052 0.000 0.996 181 L CA -0.716 54.130 54.840 0.009 0.000 0.822 181 L CB 1.616 43.710 42.059 0.058 0.000 1.256 181 L HN 0.585 nan 8.230 nan 0.000 0.413 182 K N 3.714 124.070 120.400 -0.073 0.000 2.265 182 K HA 0.611 4.932 4.320 0.000 0.000 0.267 182 K C -0.633 175.929 176.600 -0.064 0.000 0.994 182 K CA -0.454 55.778 56.287 -0.093 0.000 0.860 182 K CB 2.175 34.594 32.500 -0.136 0.000 1.099 182 K HN 0.432 nan 8.250 nan 0.000 0.448 183 V N -0.425 119.468 119.914 -0.035 0.000 3.158 183 V HA 0.751 4.872 4.120 0.000 0.000 0.311 183 V C -1.506 174.690 176.094 0.171 0.000 1.181 183 V CA -0.839 61.494 62.300 0.055 0.000 1.054 183 V CB 1.958 33.795 31.823 0.023 0.000 1.085 183 V HN 0.959 nan 8.190 nan 0.000 0.446 184 W N 1.818 123.067 121.300 -0.085 0.000 3.066 184 W HA 0.730 5.394 4.660 0.007 0.000 0.330 184 W C -1.426 175.083 176.519 -0.018 0.000 1.253 184 W CA -0.315 56.991 57.345 -0.064 0.000 1.187 184 W CB 1.017 30.433 29.460 -0.073 0.000 1.434 184 W HN 0.754 nan 8.180 nan 0.000 0.572 185 D N -1.110 119.218 120.400 -0.120 0.000 2.538 185 D HA 0.265 4.905 4.640 0.000 0.000 0.241 185 D C 1.361 177.434 176.300 -0.380 0.000 1.297 185 D CA 0.247 54.071 54.000 -0.293 0.000 0.804 185 D CB 0.109 40.847 40.800 -0.103 0.000 1.122 185 D HN 1.256 nan 8.370 nan 0.000 0.519 186 G N 0.257 108.821 108.800 -0.394 0.000 2.194 186 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 186 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 186 G C 0.393 175.266 174.900 -0.044 0.000 0.987 186 G CA 0.486 45.420 45.100 -0.277 0.000 0.635 186 G HN 0.954 nan 8.290 nan 0.000 0.520 187 T N -2.043 112.506 114.554 -0.007 0.000 2.924 187 T HA 0.776 5.126 4.350 0.000 0.000 0.291 187 T C -0.238 174.496 174.700 0.056 0.000 1.045 187 T CA -0.811 61.301 62.100 0.021 0.000 1.015 187 T CB 2.294 71.160 68.868 -0.004 0.000 1.103 187 T HN 0.395 nan 8.240 nan 0.000 0.496 188 R N 1.429 121.958 120.500 0.048 0.000 2.407 188 R HA 0.528 4.868 4.340 0.000 0.000 0.303 188 R C 0.437 176.767 176.300 0.049 0.000 0.981 188 R CA -0.733 55.403 56.100 0.060 0.000 0.905 188 R CB 1.398 31.728 30.300 0.049 0.000 1.099 188 R HN 0.942 nan 8.270 nan 0.000 0.459 189 T N -0.090 114.519 114.554 0.090 0.000 2.855 189 T HA 0.064 4.414 4.350 0.000 0.000 0.314 189 T C -1.266 173.449 174.700 0.025 0.000 1.077 189 T CA -1.215 60.952 62.100 0.112 0.000 1.095 189 T CB 0.572 69.595 68.868 0.258 0.000 0.987 189 T HN 0.399 nan 8.240 nan 0.000 0.546 190 P HA 0.063 nan 4.420 nan 0.000 0.221 190 P C -0.214 176.796 177.300 -0.484 0.000 1.150 190 P CA 0.843 63.758 63.100 -0.308 0.000 0.800 190 P CB 0.018 31.460 31.700 -0.428 0.000 0.787 191 F N -0.361 119.603 119.950 0.023 0.000 2.577 191 F HA 0.494 5.022 4.527 0.001 0.000 0.318 191 F C -2.315 173.523 175.800 0.063 0.000 1.065 191 F CA -3.179 54.835 58.000 0.024 0.000 0.929 191 F CB 0.700 39.696 39.000 -0.007 0.000 1.237 191 F HN -0.379 nan 8.300 nan 0.000 0.468 192 P HA 0.046 nan 4.420 nan 0.000 0.268 192 P C -0.349 177.102 177.300 0.252 0.000 1.205 192 P CA -0.169 63.056 63.100 0.207 0.000 0.771 192 P CB 0.844 32.637 31.700 0.155 0.000 0.858 193 S N 3.484 119.358 115.700 0.290 0.000 2.568 193 S HA 0.170 4.641 4.470 0.000 0.000 0.282 193 S C 0.047 174.894 174.600 0.411 0.000 1.338 193 S CA -0.778 57.677 58.200 0.426 0.000 1.045 193 S CB -0.140 63.307 63.200 0.412 0.000 0.873 193 S HN 0.405 nan 8.310 nan 0.000 0.516 194 W N 4.547 125.913 121.300 0.110 0.000 2.034 194 W HA 0.525 5.186 4.660 0.000 0.000 0.357 194 W C -0.385 176.161 176.519 0.044 0.000 1.326 194 W CA -0.984 56.391 57.345 0.050 0.000 1.318 194 W CB -0.315 29.157 29.460 0.019 0.000 1.193 194 W HN 0.442 nan 8.180 nan 0.000 0.620 195 R N 1.666 122.140 120.500 -0.043 0.000 2.483 195 R HA 0.371 4.711 4.340 0.000 0.000 0.303 195 R C -0.996 175.074 176.300 -0.383 0.000 0.987 195 R CA -1.242 54.714 56.100 -0.240 0.000 0.881 195 R CB 1.322 31.566 30.300 -0.092 0.000 1.177 195 R HN 0.377 nan 8.270 nan 0.000 0.451 196 V N 4.189 123.742 119.914 -0.601 0.000 2.572 196 V HA 0.020 4.140 4.120 0.000 0.000 0.291 196 V C 0.741 176.658 176.094 -0.294 0.000 1.039 196 V CA -0.507 61.472 62.300 -0.536 0.000 1.055 196 V CB 0.780 32.233 31.823 -0.617 0.000 0.969 196 V HN 0.480 nan 8.190 nan 0.000 0.482 197 L N 7.479 128.579 121.223 -0.205 0.000 2.477 197 L HA 0.250 4.591 4.340 0.000 0.000 0.272 197 L C -0.157 176.629 176.870 -0.141 0.000 1.157 197 L CA 0.930 55.688 54.840 -0.135 0.000 0.889 197 L CB -0.270 41.736 42.059 -0.087 0.000 1.158 197 L HN 0.373 nan 8.230 nan 0.000 0.473 198 I N 4.156 124.649 120.570 -0.130 0.000 2.797 198 I HA 0.367 4.537 4.170 0.000 0.000 0.307 198 I C 0.412 176.473 176.117 -0.092 0.000 1.033 198 I CA -0.632 60.590 61.300 -0.130 0.000 1.071 198 I CB 1.653 39.562 38.000 -0.152 0.000 1.255 198 I HN 0.636 nan 8.210 nan 0.000 0.445 199 Q N 1.777 121.525 119.800 -0.086 0.000 2.316 199 Q HA 0.058 4.398 4.340 0.000 0.000 0.215 199 Q C 0.631 176.596 176.000 -0.057 0.000 1.020 199 Q CA -0.423 55.343 55.803 -0.061 0.000 0.970 199 Q CB 1.180 29.887 28.738 -0.053 0.000 1.187 199 Q HN 0.532 nan 8.270 nan 0.000 0.546 200 D N 0.675 121.050 120.400 -0.042 0.000 2.143 200 D HA -0.204 4.437 4.640 0.000 0.000 0.230 200 D C 1.468 177.743 176.300 -0.041 0.000 1.058 200 D CA 1.310 55.289 54.000 -0.035 0.000 0.947 200 D CB -0.046 40.739 40.800 -0.024 0.000 1.269 200 D HN 0.454 nan 8.370 nan 0.000 0.498 201 L N 0.745 121.947 121.223 -0.035 0.000 2.633 201 L HA -0.077 4.263 4.340 0.000 0.000 0.235 201 L C 2.074 178.917 176.870 -0.045 0.000 1.163 201 L CA 0.120 54.939 54.840 -0.036 0.000 0.859 201 L CB 0.154 42.198 42.059 -0.025 0.000 0.973 201 L HN 0.004 nan 8.230 nan 0.000 0.451 202 V N -0.206 119.674 119.914 -0.057 0.000 2.427 202 V HA -0.189 3.931 4.120 0.000 0.000 0.248 202 V C 1.274 177.313 176.094 -0.093 0.000 1.051 202 V CA 0.699 62.956 62.300 -0.072 0.000 1.048 202 V CB -0.509 31.259 31.823 -0.092 0.000 0.666 202 V HN 0.296 nan 8.190 nan 0.000 0.456 203 L N 2.734 123.894 121.223 -0.106 0.000 2.477 203 L HA 0.173 4.513 4.340 0.000 0.000 0.272 203 L C 0.418 177.232 176.870 -0.094 0.000 1.157 203 L CA 0.173 54.939 54.840 -0.123 0.000 0.889 203 L CB -0.126 41.851 42.059 -0.137 0.000 1.158 203 L HN 0.544 nan 8.230 nan 0.000 0.473 204 E N 4.450 124.603 120.200 -0.078 0.000 2.166 204 E HA 0.810 5.160 4.350 0.000 0.000 0.275 204 E C -0.100 176.461 176.600 -0.066 0.000 0.941 204 E CA -0.470 55.898 56.400 -0.054 0.000 0.784 204 E CB 1.485 31.174 29.700 -0.018 0.000 1.115 204 E HN 0.858 nan 8.360 nan 0.000 0.399 205 G N 1.990 110.749 108.800 -0.069 0.000 2.361 205 G HA2 -0.058 3.902 3.960 0.000 0.000 0.331 205 G HA3 -0.058 3.902 3.960 0.000 0.000 0.331 205 G C -1.552 173.296 174.900 -0.087 0.000 1.324 205 G CA -0.725 44.329 45.100 -0.076 0.000 0.984 205 G HN 0.585 nan 8.290 nan 0.000 0.586 206 D N 1.048 121.402 120.400 -0.077 0.000 2.455 206 D HA 0.259 4.899 4.640 0.000 0.000 0.234 206 D C 2.052 178.277 176.300 -0.125 0.000 1.224 206 D CA -0.267 53.693 54.000 -0.066 0.000 0.999 206 D CB 0.099 40.897 40.800 -0.004 0.000 1.072 206 D HN 0.391 nan 8.370 nan 0.000 0.514 207 L N 2.180 123.299 121.223 -0.174 0.000 2.013 207 L HA -0.279 4.061 4.340 0.000 0.000 0.212 207 L C 2.504 179.144 176.870 -0.383 0.000 1.073 207 L CA 1.539 56.179 54.840 -0.332 0.000 0.753 207 L CB -0.796 41.094 42.059 -0.282 0.000 0.890 207 L HN 0.371 nan 8.230 nan 0.000 0.432 208 S N -1.840 113.773 115.700 -0.145 0.000 2.383 208 S HA -0.271 4.200 4.470 0.000 0.000 0.227 208 S C 1.901 176.506 174.600 0.008 0.000 1.026 208 S CA 1.241 59.427 58.200 -0.022 0.000 0.981 208 S CB -0.815 62.394 63.200 0.015 0.000 0.818 208 S HN 0.557 nan 8.310 nan 0.000 0.472 209 H N 1.372 120.352 119.070 -0.150 0.000 2.321 209 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 209 H C 2.074 177.263 175.328 -0.233 0.000 1.087 209 H CA 1.616 57.557 56.048 -0.178 0.000 1.319 209 H CB -0.171 29.471 29.762 -0.201 0.000 1.379 209 H HN 0.384 nan 8.280 nan 0.000 0.501 210 I N 0.206 120.600 120.570 -0.295 0.000 2.163 210 I HA -0.346 3.824 4.170 0.000 0.000 0.243 210 I C 2.311 178.308 176.117 -0.201 0.000 1.085 210 I CA 1.696 62.769 61.300 -0.378 0.000 1.347 210 I CB -0.498 37.286 38.000 -0.359 0.000 1.044 210 I HN 0.443 nan 8.210 nan 0.000 0.408 211 H N 0.132 119.125 119.070 -0.130 0.000 2.319 211 H HA -0.124 4.432 4.556 0.000 0.000 0.299 211 H C 2.485 177.765 175.328 -0.080 0.000 1.092 211 H CA 1.041 57.034 56.048 -0.091 0.000 1.302 211 H CB 0.027 29.752 29.762 -0.061 0.000 1.373 211 H HN 0.218 nan 8.280 nan 0.000 0.497 212 R N 0.428 120.967 120.500 0.065 0.000 2.120 212 R HA -0.105 4.236 4.340 0.000 0.000 0.234 212 R C 2.202 178.491 176.300 -0.019 0.000 1.123 212 R CA 0.904 57.021 56.100 0.029 0.000 0.975 212 R CB -0.136 30.195 30.300 0.053 0.000 0.866 212 R HN 0.333 nan 8.270 nan 0.000 0.446 213 L N 0.615 121.771 121.223 -0.112 0.000 2.291 213 L HA -0.131 4.210 4.340 0.000 0.000 0.214 213 L C 1.091 177.920 176.870 -0.069 0.000 1.120 213 L CA 0.727 55.472 54.840 -0.158 0.000 0.799 213 L CB -0.353 41.444 42.059 -0.438 0.000 0.925 213 L HN 0.308 nan 8.230 nan 0.000 0.446 214 Q N -0.388 119.384 119.800 -0.046 0.000 1.802 214 Q HA -0.412 3.928 4.340 0.000 0.000 0.387 214 Q C 0.739 176.738 176.000 -0.002 0.000 0.822 214 Q CA 2.024 57.822 55.803 -0.009 0.000 0.840 214 Q CB -1.012 27.731 28.738 0.007 0.000 3.553 214 Q HN 0.464 nan 8.270 nan 0.000 0.735 215 N N 0.544 119.261 118.700 0.027 0.000 2.575 215 N HA 0.075 4.816 4.740 0.000 0.000 0.192 215 N C 1.403 176.955 175.510 0.069 0.000 1.200 215 N CA -0.058 53.024 53.050 0.053 0.000 0.897 215 N CB -0.022 38.505 38.487 0.066 0.000 0.990 215 N HN 0.220 nan 8.380 nan 0.000 0.449 216 L N 0.024 121.287 121.223 0.066 0.000 2.217 216 L HA -0.044 4.296 4.340 0.000 0.000 0.211 216 L C 1.287 178.241 176.870 0.140 0.000 1.107 216 L CA 0.587 55.511 54.840 0.139 0.000 0.783 216 L CB -0.451 41.732 42.059 0.207 0.000 0.919 216 L HN 0.296 nan 8.230 nan 0.000 0.442 217 T N -0.800 113.769 114.554 0.025 0.000 2.918 217 T HA 0.490 4.841 4.350 0.000 0.000 0.283 217 T C -0.107 174.598 174.700 0.008 0.000 1.001 217 T CA -0.775 61.322 62.100 -0.004 0.000 1.041 217 T CB 1.779 70.566 68.868 -0.136 0.000 1.028 217 T HN 0.059 nan 8.240 nan 0.000 0.511 218 I N -1.174 119.378 120.570 -0.030 0.000 2.892 218 I HA 0.698 4.868 4.170 0.000 0.000 0.306 218 I C -1.503 174.590 176.117 -0.041 0.000 1.078 218 I CA -1.206 60.068 61.300 -0.044 0.000 1.032 218 I CB 1.736 39.532 38.000 -0.340 0.000 1.229 218 I HN 0.485 nan 8.210 nan 0.000 0.435 219 D N 3.953 124.398 120.400 0.075 0.000 2.233 219 D HA 0.632 5.272 4.640 0.000 0.000 0.240 219 D C -0.444 175.995 176.300 0.231 0.000 1.074 219 D CA 0.093 54.106 54.000 0.022 0.000 0.838 219 D CB 1.875 42.558 40.800 -0.196 0.000 1.124 219 D HN 0.432 nan 8.370 nan 0.000 0.475 220 I N 2.612 123.242 120.570 0.100 0.000 2.406 220 I HA 0.253 4.423 4.170 0.000 0.000 0.290 220 I C -0.893 175.281 176.117 0.096 0.000 0.999 220 I CA -1.013 60.396 61.300 0.182 0.000 1.124 220 I CB 1.689 39.732 38.000 0.071 0.000 1.289 220 I HN 0.051 nan 8.210 nan 0.000 0.441 221 L N 8.641 129.957 121.223 0.156 0.000 2.272 221 L HA 0.538 4.879 4.340 0.000 0.000 0.289 221 L C -0.262 176.525 176.870 -0.138 0.000 1.032 221 L CA -0.399 54.407 54.840 -0.056 0.000 0.810 221 L CB 1.558 43.597 42.059 -0.032 0.000 1.205 221 L HN 0.403 nan 8.230 nan 0.000 0.422 222 V N 2.556 122.385 119.914 -0.142 0.000 2.630 222 V HA 0.661 4.781 4.120 0.000 0.000 0.305 222 V C -1.009 175.029 176.094 -0.094 0.000 1.046 222 V CA -0.529 61.773 62.300 0.002 0.000 0.934 222 V CB 1.517 33.410 31.823 0.118 0.000 1.003 222 V HN 0.621 nan 8.190 nan 0.000 0.451 223 Y N 1.402 121.889 120.300 0.311 0.000 2.598 223 Y HA 0.621 5.171 4.550 -0.000 0.000 0.340 223 Y C 0.832 176.858 175.900 0.209 0.000 1.038 223 Y CA -0.253 58.008 58.100 0.268 0.000 1.100 223 Y CB 1.073 39.696 38.460 0.271 0.000 1.281 223 Y HN 0.884 nan 8.280 nan 0.000 0.488 224 D N -0.036 120.562 120.400 0.331 0.000 3.899 224 D HA -0.347 4.293 4.640 0.000 0.000 0.146 224 D C 1.173 177.535 176.300 0.103 0.000 0.820 224 D CA 1.857 55.965 54.000 0.180 0.000 1.056 224 D CB -1.058 39.825 40.800 0.137 0.000 0.474 224 D HN 0.821 nan 8.370 nan 0.000 0.457 225 N N 1.678 120.369 118.700 -0.014 0.000 2.364 225 N HA -0.194 4.546 4.740 0.000 0.000 0.183 225 N C 1.296 176.762 175.510 -0.073 0.000 1.022 225 N CA 1.542 54.578 53.050 -0.022 0.000 0.883 225 N CB -0.746 37.674 38.487 -0.112 0.000 0.965 225 N HN 0.533 nan 8.380 nan 0.000 0.438 226 H N 0.232 119.359 119.070 0.095 0.000 2.529 226 H HA 0.137 4.694 4.556 0.001 0.000 0.277 226 H C 2.105 177.389 175.328 -0.075 0.000 0.999 226 H CA 0.289 56.343 56.048 0.010 0.000 1.256 226 H CB 0.090 29.899 29.762 0.078 0.000 1.402 226 H HN 0.080 nan 8.280 nan 0.000 0.566 227 V N 2.192 122.150 119.914 0.073 0.000 2.295 227 V HA -0.280 3.841 4.120 0.000 0.000 0.246 227 V C 2.720 178.707 176.094 -0.178 0.000 1.049 227 V CA 2.228 64.509 62.300 -0.031 0.000 1.024 227 V CB -0.690 31.180 31.823 0.078 0.000 0.648 227 V HN 0.657 nan 8.190 nan 0.000 0.447 228 H N -0.517 118.507 119.070 -0.077 0.000 2.423 228 H HA -0.057 4.500 4.556 0.001 0.000 0.297 228 H C 2.203 177.472 175.328 -0.098 0.000 1.075 228 H CA 1.871 57.863 56.048 -0.095 0.000 1.342 228 H CB -0.720 29.024 29.762 -0.029 0.000 1.395 228 H HN 0.324 nan 8.280 nan 0.000 0.530 229 V N 2.016 121.541 119.914 -0.648 0.000 2.307 229 V HA -0.212 3.908 4.120 0.000 0.000 0.245 229 V C 3.269 179.219 176.094 -0.241 0.000 1.045 229 V CA 1.729 63.807 62.300 -0.370 0.000 1.024 229 V CB -1.172 30.495 31.823 -0.259 0.000 0.651 229 V HN 0.645 nan 8.190 nan 0.000 0.449 230 A N 0.074 122.726 122.820 -0.279 0.000 1.908 230 A HA -0.285 4.035 4.320 0.000 0.000 0.218 230 A C 2.401 179.658 177.584 -0.545 0.000 1.181 230 A CA 2.170 54.014 52.037 -0.321 0.000 0.627 230 A CB -0.643 18.184 19.000 -0.289 0.000 0.818 230 A HN 0.482 nan 8.150 nan 0.000 0.445 231 R N 0.268 120.282 120.500 -0.810 0.000 2.159 231 R HA -0.136 4.204 4.340 0.000 0.000 0.237 231 R C 2.145 178.305 176.300 -0.234 0.000 1.131 231 R CA 1.830 57.525 56.100 -0.674 0.000 0.982 231 R CB -0.216 29.798 30.300 -0.477 0.000 0.868 231 R HN 0.662 nan 8.270 nan 0.000 0.453 232 S N -0.360 115.237 115.700 -0.172 0.000 2.528 232 S HA 0.104 4.575 4.470 0.000 0.000 0.219 232 S C 0.817 175.376 174.600 -0.069 0.000 0.985 232 S CA -0.347 57.804 58.200 -0.082 0.000 0.914 232 S CB -0.099 63.071 63.200 -0.051 0.000 0.776 232 S HN 0.154 nan 8.310 nan 0.000 0.526 233 L N 2.046 123.222 121.223 -0.078 0.000 2.461 233 L HA 0.267 4.607 4.340 0.000 0.000 0.272 233 L C 0.498 177.347 176.870 -0.034 0.000 1.197 233 L CA -0.145 54.664 54.840 -0.052 0.000 0.836 233 L CB 0.325 42.360 42.059 -0.040 0.000 1.105 233 L HN 0.206 nan 8.230 nan 0.000 0.477 234 K N 2.087 122.462 120.400 -0.041 0.000 2.248 234 K HA 0.312 4.632 4.320 0.000 0.000 0.281 234 K C -0.718 175.850 176.600 -0.053 0.000 1.054 234 K CA -0.642 55.621 56.287 -0.040 0.000 0.903 234 K CB 1.207 33.681 32.500 -0.043 0.000 1.077 234 K HN 0.328 nan 8.250 nan 0.000 0.474 235 V N 4.068 123.957 119.914 -0.043 0.000 2.673 235 V HA 0.109 4.229 4.120 0.000 0.000 0.303 235 V C 1.426 177.469 176.094 -0.085 0.000 1.046 235 V CA 1.719 63.986 62.300 -0.055 0.000 1.126 235 V CB 0.674 32.471 31.823 -0.042 0.000 0.934 235 V HN 1.190 nan 8.190 nan 0.000 0.487 236 G N 3.538 112.264 108.800 -0.123 0.000 2.234 236 G HA2 -0.240 3.721 3.960 0.000 0.000 0.235 236 G HA3 -0.240 3.721 3.960 0.000 0.000 0.235 236 G C 0.396 175.053 174.900 -0.404 0.000 0.997 236 G CA 0.221 45.209 45.100 -0.187 0.000 0.623 236 G HN 1.232 nan 8.290 nan 0.000 0.514 237 S N 0.028 115.536 115.700 -0.320 0.000 2.624 237 S HA 0.731 5.202 4.470 0.000 0.000 0.263 237 S C -0.105 174.171 174.600 -0.539 0.000 1.287 237 S CA -0.386 57.593 58.200 -0.368 0.000 0.990 237 S CB 1.023 64.141 63.200 -0.137 0.000 0.950 237 S HN 0.481 nan 8.310 nan 0.000 0.561 238 F N 0.253 120.196 119.950 -0.011 0.000 2.443 238 F HA 0.657 5.187 4.527 0.004 0.000 0.335 238 F C 0.121 175.894 175.800 -0.045 0.000 1.104 238 F CA -0.891 57.090 58.000 -0.033 0.000 1.013 238 F CB 1.160 40.125 39.000 -0.058 0.000 1.136 238 F HN 0.388 nan 8.300 nan 0.000 0.470 239 L N 2.278 123.562 121.223 0.103 0.000 2.350 239 L HA 0.676 5.017 4.340 0.000 0.000 0.260 239 L C -0.675 176.172 176.870 -0.039 0.000 1.015 239 L CA -1.127 53.728 54.840 0.025 0.000 0.821 239 L CB 2.614 44.669 42.059 -0.007 0.000 1.370 239 L HN 0.511 nan 8.230 nan 0.000 0.416 240 R N 1.530 121.971 120.500 -0.098 0.000 2.439 240 R HA 0.646 4.986 4.340 0.000 0.000 0.310 240 R C -1.537 174.515 176.300 -0.413 0.000 0.955 240 R CA -0.366 55.553 56.100 -0.302 0.000 0.853 240 R CB 1.181 31.246 30.300 -0.391 0.000 1.171 240 R HN 0.594 nan 8.270 nan 0.000 0.449 241 I N 5.702 126.031 120.570 -0.402 0.000 2.328 241 I HA 0.249 4.419 4.170 0.000 0.000 0.287 241 I C -0.784 175.111 176.117 -0.370 0.000 1.012 241 I CA -0.830 60.298 61.300 -0.286 0.000 1.195 241 I CB 0.908 38.791 38.000 -0.195 0.000 1.350 241 I HN 0.571 nan 8.210 nan 0.000 0.464 242 Y N 4.058 124.313 120.300 -0.075 0.000 2.304 242 Y HA 0.136 4.685 4.550 -0.001 0.000 0.328 242 Y C 1.433 177.298 175.900 -0.057 0.000 1.123 242 Y CA -0.080 57.975 58.100 -0.076 0.000 1.218 242 Y CB 1.225 39.622 38.460 -0.105 0.000 1.207 242 Y HN 0.664 nan 8.280 nan 0.000 0.495 243 S N 1.930 117.708 115.700 0.130 0.000 3.682 243 S HA -0.195 4.275 4.470 0.000 0.000 0.354 243 S C -0.323 174.412 174.600 0.226 0.000 1.034 243 S CA -0.302 58.008 58.200 0.184 0.000 1.084 243 S CB -1.122 62.166 63.200 0.147 0.000 0.903 243 S HN 0.565 nan 8.310 nan 0.000 0.470 244 L N 2.400 123.642 121.223 0.033 0.000 2.461 244 L HA 0.585 4.925 4.340 0.000 0.000 0.272 244 L C 0.037 177.084 176.870 0.295 0.000 1.197 244 L CA 0.437 55.305 54.840 0.046 0.000 0.836 244 L CB 0.725 42.626 42.059 -0.262 0.000 1.105 244 L HN 0.462 nan 8.230 nan 0.000 0.477 245 H N 1.837 121.011 119.070 0.173 0.000 2.505 245 H HA 0.523 5.079 4.556 -0.000 0.000 0.338 245 H C -0.771 174.549 175.328 -0.013 0.000 1.057 245 H CA -0.250 55.797 56.048 -0.002 0.000 1.202 245 H CB 1.036 30.782 29.762 -0.027 0.000 1.466 245 H HN 0.811 nan 8.280 nan 0.000 0.499 246 T N 2.048 116.402 114.554 -0.333 0.000 2.907 246 T HA 0.467 4.818 4.350 0.000 0.000 0.284 246 T C -0.293 173.936 174.700 -0.786 0.000 1.004 246 T CA -1.067 60.688 62.100 -0.575 0.000 1.063 246 T CB 1.335 69.949 68.868 -0.424 0.000 0.992 246 T HN 0.594 nan 8.240 nan 0.000 0.483 247 K N 2.477 122.466 120.400 -0.685 0.000 2.581 247 K HA 0.442 4.762 4.320 0.000 0.000 0.249 247 K C -1.545 174.771 176.600 -0.473 0.000 0.966 247 K CA -0.950 55.011 56.287 -0.545 0.000 0.811 247 K CB 1.728 33.956 32.500 -0.453 0.000 1.223 247 K HN 0.585 nan 8.250 nan 0.000 0.438 248 L N 3.467 124.450 121.223 -0.400 0.000 2.360 248 L HA 0.295 4.635 4.340 0.000 0.000 0.276 248 L C -0.532 176.144 176.870 -0.324 0.000 1.121 248 L CA 0.439 55.029 54.840 -0.418 0.000 0.845 248 L CB 1.097 42.881 42.059 -0.459 0.000 1.143 248 L HN 0.655 nan 8.230 nan 0.000 0.452 249 Q N 2.048 121.675 119.800 -0.289 0.000 2.293 249 Q HA 0.428 4.768 4.340 0.000 0.000 0.261 249 Q C 0.218 176.121 176.000 -0.163 0.000 0.960 249 Q CA 0.428 56.122 55.803 -0.182 0.000 0.882 249 Q CB 1.619 30.287 28.738 -0.117 0.000 1.275 249 Q HN 0.730 nan 8.270 nan 0.000 0.445 250 S N 2.849 118.474 115.700 -0.124 0.000 2.666 250 S HA 0.390 4.860 4.470 0.000 0.000 0.239 250 S C -0.097 174.470 174.600 -0.055 0.000 1.031 250 S CA -0.454 57.685 58.200 -0.102 0.000 1.015 250 S CB 0.304 63.440 63.200 -0.108 0.000 0.981 250 S HN 0.543 nan 8.310 nan 0.000 0.547 251 M N 3.760 123.336 119.600 -0.040 0.000 2.183 251 M HA 0.499 4.979 4.480 0.000 0.000 0.277 251 M C -1.211 175.090 176.300 0.002 0.000 0.995 251 M CA -0.651 54.639 55.300 -0.017 0.000 0.969 251 M CB 1.747 34.337 32.600 -0.017 0.000 1.659 251 M HN 0.292 nan 8.290 nan 0.000 0.462 252 N N 1.921 120.629 118.700 0.014 0.000 2.364 252 N HA 0.307 5.047 4.740 0.000 0.000 0.264 252 N C 0.516 176.047 175.510 0.035 0.000 1.263 252 N CA 0.105 53.175 53.050 0.034 0.000 0.959 252 N CB 0.137 38.647 38.487 0.039 0.000 1.204 252 N HN 0.667 nan 8.380 nan 0.000 0.550 253 S N -1.596 114.132 115.700 0.047 0.000 2.469 253 S HA -0.130 4.340 4.470 0.000 0.000 0.238 253 S C 0.631 175.249 174.600 0.030 0.000 0.998 253 S CA 0.868 59.094 58.200 0.043 0.000 0.957 253 S CB -0.615 62.616 63.200 0.052 0.000 0.764 253 S HN 0.721 nan 8.310 nan 0.000 0.514 254 E N 1.181 121.396 120.200 0.025 0.000 2.451 254 E HA 0.250 4.600 4.350 0.000 0.000 0.194 254 E C -0.399 176.210 176.600 0.014 0.000 1.027 254 E CA -0.340 56.071 56.400 0.018 0.000 0.914 254 E CB -0.366 29.344 29.700 0.017 0.000 1.054 254 E HN 0.631 nan 8.360 nan 0.000 0.461 255 N N 1.589 120.298 118.700 0.014 0.000 2.747 255 N HA -0.208 4.532 4.740 0.000 0.000 0.249 255 N C -0.748 174.766 175.510 0.006 0.000 1.107 255 N CA 0.174 53.229 53.050 0.009 0.000 0.707 255 N CB -0.616 37.875 38.487 0.007 0.000 1.054 255 N HN 0.288 nan 8.380 nan 0.000 0.555 256 Q N 0.162 119.967 119.800 0.008 0.000 2.235 256 Q HA 0.353 4.693 4.340 0.000 0.000 0.256 256 Q C -0.214 175.788 176.000 0.003 0.000 0.951 256 Q CA -0.363 55.444 55.803 0.006 0.000 0.890 256 Q CB 1.561 30.305 28.738 0.010 0.000 1.279 256 Q HN 0.013 nan 8.270 nan 0.000 0.444 257 T N 3.484 118.038 114.554 0.000 0.000 2.832 257 T HA 0.439 4.790 4.350 0.000 0.000 0.296 257 T C -0.210 174.488 174.700 -0.003 0.000 0.968 257 T CA -0.107 61.989 62.100 -0.006 0.000 1.107 257 T CB 0.223 69.087 68.868 -0.006 0.000 0.916 257 T HN 0.496 nan 8.240 nan 0.000 0.517 258 M N 2.276 121.868 119.600 -0.012 0.000 3.767 258 M HA 0.646 5.127 4.480 0.000 0.000 0.327 258 M C -2.206 174.073 176.300 -0.034 0.000 1.529 258 M CA -0.955 54.342 55.300 -0.006 0.000 0.871 258 M CB 0.908 33.514 32.600 0.010 0.000 2.008 258 M HN 0.283 nan 8.290 nan 0.000 0.485 259 L N 1.356 122.564 121.223 -0.025 0.000 2.476 259 L HA 0.852 5.192 4.340 0.000 0.000 0.269 259 L C -1.132 175.705 176.870 -0.055 0.000 0.965 259 L CA -0.284 54.497 54.840 -0.097 0.000 0.845 259 L CB 2.138 44.155 42.059 -0.069 0.000 1.259 259 L HN 1.056 nan 8.230 nan 0.000 0.403 260 S N 2.776 118.404 115.700 -0.121 0.000 2.556 260 S HA 0.734 5.205 4.470 0.000 0.000 0.271 260 S C -1.501 173.005 174.600 -0.156 0.000 1.135 260 S CA -0.798 57.385 58.200 -0.028 0.000 0.858 260 S CB 2.390 65.638 63.200 0.080 0.000 1.114 260 S HN 0.370 nan 8.310 nan 0.000 0.468 261 L N 2.022 123.191 121.223 -0.089 0.000 2.272 261 L HA 0.555 4.895 4.340 0.000 0.000 0.289 261 L C -0.205 176.351 176.870 -0.524 0.000 1.032 261 L CA -0.003 54.652 54.840 -0.309 0.000 0.810 261 L CB 0.932 42.895 42.059 -0.161 0.000 1.205 261 L HN 0.857 nan 8.230 nan 0.000 0.422 262 E N 4.184 123.842 120.200 -0.903 0.000 2.248 262 E HA 0.420 4.770 4.350 0.000 0.000 0.272 262 E C -1.438 174.399 176.600 -1.272 0.000 1.008 262 E CA -0.392 55.025 56.400 -1.638 0.000 0.856 262 E CB 1.444 30.186 29.700 -1.596 0.000 1.120 262 E HN 0.344 nan 8.360 nan 0.000 0.397 263 F N 1.360 120.852 119.950 -0.765 0.000 2.536 263 F HA 0.299 4.825 4.527 -0.001 0.000 0.322 263 F C 0.035 175.699 175.800 -0.227 0.000 1.144 263 F CA -0.696 57.178 58.000 -0.210 0.000 0.924 263 F CB 1.318 40.353 39.000 0.058 0.000 1.181 263 F HN 0.309 nan 8.300 nan 0.000 0.438 264 H N 3.803 122.936 119.070 0.104 0.000 2.600 264 H HA 0.458 5.014 4.556 -0.000 0.000 0.357 264 H C -1.326 173.996 175.328 -0.009 0.000 1.106 264 H CA -0.955 55.142 56.048 0.081 0.000 1.193 264 H CB 3.216 32.849 29.762 -0.215 0.000 1.594 264 H HN 0.464 nan 8.280 nan 0.000 0.526 265 L N 4.782 126.117 121.223 0.186 0.000 2.356 265 L HA 0.198 4.538 4.340 0.000 0.000 0.264 265 L C -0.195 176.835 176.870 0.266 0.000 1.029 265 L CA -0.429 54.467 54.840 0.094 0.000 0.897 265 L CB -0.201 41.826 42.059 -0.052 0.000 1.256 265 L HN 0.580 nan 8.230 nan 0.000 0.444 266 H N 2.303 121.616 119.070 0.404 0.000 2.852 266 H HA 0.212 4.768 4.556 0.000 0.000 0.362 266 H C 0.684 176.258 175.328 0.409 0.000 1.122 266 H CA 0.556 56.804 56.048 0.333 0.000 1.419 266 H CB 0.711 30.563 29.762 0.150 0.000 1.401 266 H HN 0.773 nan 8.280 nan 0.000 0.609 267 G N 0.140 109.200 108.800 0.432 0.000 2.630 267 G HA2 0.357 4.318 3.960 0.000 0.000 0.236 267 G HA3 0.357 4.318 3.960 0.000 0.000 0.236 267 G C 0.399 175.394 174.900 0.157 0.000 1.248 267 G CA 0.436 45.684 45.100 0.247 0.000 0.844 267 G HN 0.912 nan 8.290 nan 0.000 0.588 268 G N -0.657 108.141 108.800 -0.003 0.000 2.655 268 G HA2 0.245 4.205 3.960 0.000 0.000 0.680 268 G HA3 0.245 4.205 3.960 0.000 0.000 0.680 268 G C 0.486 175.373 174.900 -0.021 0.000 1.302 268 G CA 0.566 45.653 45.100 -0.021 0.000 0.872 268 G HN 1.900 nan 8.290 nan 0.000 0.540 269 T N -2.711 111.781 114.554 -0.104 0.000 3.111 269 T HA 0.561 4.911 4.350 0.000 0.000 0.284 269 T C 0.964 175.644 174.700 -0.033 0.000 0.983 269 T CA 1.022 63.028 62.100 -0.156 0.000 0.900 269 T CB 0.257 68.761 68.868 -0.608 0.000 1.132 269 T HN 1.173 nan 8.240 nan 0.000 0.531 270 S N 1.588 117.301 115.700 0.021 0.000 2.563 270 S HA 0.242 4.712 4.470 0.000 0.000 0.284 270 S C -0.022 174.677 174.600 0.165 0.000 1.331 270 S CA -0.067 58.172 58.200 0.065 0.000 1.047 270 S CB -0.346 62.895 63.200 0.068 0.000 0.859 270 S HN 0.537 nan 8.310 nan 0.000 0.514 271 Y N 0.364 120.701 120.300 0.062 0.000 4.538 271 Y HA -0.314 4.235 4.550 -0.001 0.000 0.225 271 Y C 1.419 177.405 175.900 0.142 0.000 1.074 271 Y CA 1.462 59.643 58.100 0.135 0.000 1.942 271 Y CB -1.525 36.888 38.460 -0.078 0.000 1.618 271 Y HN 1.199 nan 8.280 nan 0.000 0.642 272 G N -0.243 108.631 108.800 0.125 0.000 2.157 272 G HA2 -0.346 3.614 3.960 0.000 0.000 0.248 272 G HA3 -0.346 3.614 3.960 0.000 0.000 0.248 272 G C 0.310 175.159 174.900 -0.085 0.000 0.979 272 G CA -0.090 44.887 45.100 -0.205 0.000 0.650 272 G HN 0.435 nan 8.290 nan 0.000 0.529 273 R N 0.529 121.063 120.500 0.056 0.000 2.486 273 R HA 0.393 4.733 4.340 0.000 0.000 0.303 273 R C 0.892 177.255 176.300 0.105 0.000 0.958 273 R CA 1.507 57.661 56.100 0.090 0.000 1.077 273 R CB 0.148 30.537 30.300 0.148 0.000 0.921 273 R HN 1.108 nan 8.270 nan 0.000 0.406 274 G N 2.204 111.047 108.800 0.071 0.000 2.315 274 G HA2 0.332 4.292 3.960 0.000 0.000 0.294 274 G HA3 0.332 4.292 3.960 0.000 0.000 0.294 274 G C -1.505 173.524 174.900 0.214 0.000 1.300 274 G CA -0.937 44.252 45.100 0.148 0.000 0.843 274 G HN 0.407 nan 8.290 nan 0.000 0.527 275 I N -0.001 120.719 120.570 0.249 0.000 2.619 275 I HA 0.646 4.816 4.170 0.000 0.000 0.292 275 I C -0.216 176.087 176.117 0.310 0.000 1.100 275 I CA -0.782 60.653 61.300 0.224 0.000 1.043 275 I CB 2.607 40.664 38.000 0.096 0.000 1.239 275 I HN 0.570 nan 8.210 nan 0.000 0.420 276 R N 4.634 125.344 120.500 0.349 0.000 2.561 276 R HA 0.655 4.995 4.340 0.000 0.000 0.297 276 R C -1.627 174.811 176.300 0.231 0.000 0.969 276 R CA -0.548 55.780 56.100 0.381 0.000 0.879 276 R CB 2.012 32.663 30.300 0.586 0.000 1.178 276 R HN 0.428 nan 8.270 nan 0.000 0.445 277 V N 6.095 126.114 119.914 0.174 0.000 2.555 277 V HA 0.186 4.306 4.120 0.000 0.000 0.286 277 V C 0.256 176.417 176.094 0.111 0.000 1.044 277 V CA -0.211 62.149 62.300 0.101 0.000 1.026 277 V CB 1.000 32.851 31.823 0.047 0.000 0.981 277 V HN 0.630 nan 8.190 nan 0.000 0.480 278 L N 8.428 129.680 121.223 0.047 0.000 2.275 278 L HA 0.440 4.781 4.340 0.000 0.000 0.288 278 L C -1.898 174.967 176.870 -0.008 0.000 1.046 278 L CA -1.605 53.181 54.840 -0.091 0.000 0.805 278 L CB 1.650 43.620 42.059 -0.148 0.000 1.193 278 L HN 0.466 nan 8.230 nan 0.000 0.426 279 P HA 0.101 nan 4.420 nan 0.000 0.276 279 P C -0.163 177.124 177.300 -0.022 0.000 1.252 279 P CA -0.415 62.695 63.100 0.017 0.000 0.802 279 P CB 1.006 32.729 31.700 0.038 0.000 1.035 280 E N -0.064 120.146 120.200 0.017 0.000 2.478 280 E HA -0.077 4.273 4.350 0.000 0.000 0.198 280 E C 1.437 177.996 176.600 -0.069 0.000 1.046 280 E CA 0.823 57.199 56.400 -0.042 0.000 0.870 280 E CB -0.139 29.575 29.700 0.023 0.000 0.818 280 E HN 0.465 nan 8.360 nan 0.000 0.527 281 S N 0.471 116.146 115.700 -0.042 0.000 2.603 281 S HA -0.021 4.450 4.470 0.000 0.000 0.220 281 S C 0.691 175.258 174.600 -0.055 0.000 0.967 281 S CA -0.327 57.852 58.200 -0.034 0.000 0.920 281 S CB -0.064 63.134 63.200 -0.003 0.000 0.773 281 S HN 0.079 nan 8.310 nan 0.000 0.529 282 N N 2.255 120.889 118.700 -0.110 0.000 2.444 282 N HA 0.106 4.846 4.740 0.000 0.000 0.271 282 N C 1.144 176.569 175.510 -0.142 0.000 1.069 282 N CA 0.551 53.511 53.050 -0.151 0.000 0.965 282 N CB 1.669 39.981 38.487 -0.292 0.000 1.092 282 N HN 0.348 nan 8.380 nan 0.000 0.476 283 S N 2.760 118.403 115.700 -0.095 0.000 2.400 283 S HA -0.142 4.328 4.470 0.000 0.000 0.232 283 S C 0.920 175.453 174.600 -0.111 0.000 1.025 283 S CA 0.937 59.087 58.200 -0.084 0.000 0.993 283 S CB 0.025 63.199 63.200 -0.043 0.000 0.808 283 S HN 0.577 nan 8.310 nan 0.000 0.478 284 D N 1.288 121.614 120.400 -0.124 0.000 2.219 284 D HA 0.028 4.668 4.640 0.000 0.000 0.205 284 D C 2.006 178.188 176.300 -0.197 0.000 0.970 284 D CA 0.666 54.589 54.000 -0.130 0.000 0.851 284 D CB -0.293 40.441 40.800 -0.109 0.000 0.943 284 D HN 0.357 nan 8.370 nan 0.000 0.488 285 V N 1.415 121.168 119.914 -0.268 0.000 2.453 285 V HA -0.169 3.951 4.120 0.000 0.000 0.247 285 V C 1.919 177.771 176.094 -0.403 0.000 1.048 285 V CA 1.387 63.418 62.300 -0.449 0.000 1.049 285 V CB -0.264 31.234 31.823 -0.542 0.000 0.672 285 V HN 0.087 nan 8.190 nan 0.000 0.457 286 D N -0.250 119.993 120.400 -0.261 0.000 2.123 286 D HA -0.221 4.420 4.640 0.000 0.000 0.196 286 D C 2.200 178.400 176.300 -0.167 0.000 0.992 286 D CA 1.642 55.526 54.000 -0.194 0.000 0.833 286 D CB -0.080 40.645 40.800 -0.125 0.000 0.954 286 D HN 0.422 nan 8.370 nan 0.000 0.455 287 Q N 0.680 120.391 119.800 -0.148 0.000 2.079 287 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 287 Q C 2.104 178.017 176.000 -0.145 0.000 0.974 287 Q CA 0.806 56.537 55.803 -0.120 0.000 0.840 287 Q CB -0.568 28.114 28.738 -0.094 0.000 0.898 287 Q HN 0.243 nan 8.270 nan 0.000 0.430 288 L N 0.654 121.763 121.223 -0.190 0.000 2.012 288 L HA -0.172 4.168 4.340 0.000 0.000 0.210 288 L C 1.850 178.590 176.870 -0.216 0.000 1.073 288 L CA 2.033 56.748 54.840 -0.209 0.000 0.748 288 L CB -0.531 41.387 42.059 -0.235 0.000 0.891 288 L HN 0.135 nan 8.230 nan 0.000 0.431 289 K N -0.640 119.617 120.400 -0.238 0.000 2.113 289 K HA -0.187 4.133 4.320 0.000 0.000 0.208 289 K C 2.034 178.573 176.600 -0.101 0.000 1.047 289 K CA 1.477 57.674 56.287 -0.150 0.000 0.928 289 K CB -0.130 32.279 32.500 -0.152 0.000 0.716 289 K HN 0.246 nan 8.250 nan 0.000 0.446 290 K N 0.894 121.231 120.400 -0.105 0.000 2.097 290 K HA -0.108 4.213 4.320 0.000 0.000 0.205 290 K C 1.567 178.118 176.600 -0.081 0.000 1.050 290 K CA 1.255 57.498 56.287 -0.073 0.000 0.938 290 K CB -0.241 32.219 32.500 -0.065 0.000 0.718 290 K HN 0.181 nan 8.250 nan 0.000 0.442 291 D N 1.103 121.431 120.400 -0.120 0.000 2.144 291 D HA -0.083 4.557 4.640 0.000 0.000 0.200 291 D C 2.077 178.262 176.300 -0.191 0.000 0.978 291 D CA 0.680 54.598 54.000 -0.137 0.000 0.833 291 D CB -0.123 40.582 40.800 -0.159 0.000 0.961 291 D HN 0.105 nan 8.370 nan 0.000 0.470 292 L N 0.617 121.675 121.223 -0.276 0.000 2.056 292 L HA -0.123 4.218 4.340 0.000 0.000 0.207 292 L C 2.480 179.323 176.870 -0.044 0.000 1.078 292 L CA 1.062 55.663 54.840 -0.399 0.000 0.749 292 L CB -0.411 41.410 42.059 -0.396 0.000 0.901 292 L HN 0.042 nan 8.230 nan 0.000 0.433 293 E N -0.132 120.068 120.200 -0.001 0.000 2.077 293 E HA -0.240 4.110 4.350 0.000 0.000 0.193 293 E C 2.360 178.994 176.600 0.057 0.000 0.989 293 E CA 1.427 57.862 56.400 0.058 0.000 0.800 293 E CB 0.079 29.797 29.700 0.029 0.000 0.746 293 E HN 0.285 nan 8.360 nan 0.000 0.452 294 S N -0.305 115.406 115.700 0.018 0.000 2.356 294 S HA -0.160 4.310 4.470 0.000 0.000 0.223 294 S C 2.021 176.655 174.600 0.057 0.000 1.032 294 S CA 1.331 59.545 58.200 0.024 0.000 1.005 294 S CB -0.299 62.899 63.200 -0.003 0.000 0.867 294 S HN 0.430 nan 8.310 nan 0.000 0.449 295 A N 2.086 124.945 122.820 0.065 0.000 1.877 295 A HA -0.116 4.204 4.320 0.000 0.000 0.216 295 A C 2.100 179.820 177.584 0.227 0.000 1.186 295 A CA 1.717 53.840 52.037 0.143 0.000 0.620 295 A CB -1.061 18.039 19.000 0.166 0.000 0.822 295 A HN 0.608 nan 8.150 nan 0.000 0.443 296 N N 0.101 118.979 118.700 0.296 0.000 2.137 296 N HA -0.136 4.605 4.740 0.000 0.000 0.190 296 N C 1.669 177.274 175.510 0.159 0.000 1.017 296 N CA 1.434 54.660 53.050 0.292 0.000 0.859 296 N CB -0.420 38.252 38.487 0.309 0.000 1.002 296 N HN 0.539 nan 8.380 nan 0.000 0.428 297 L N 0.248 121.540 121.223 0.116 0.000 2.083 297 L HA -0.149 4.191 4.340 0.000 0.000 0.209 297 L C 2.161 179.071 176.870 0.067 0.000 1.083 297 L CA 1.061 55.946 54.840 0.074 0.000 0.752 297 L CB -0.575 41.516 42.059 0.055 0.000 0.899 297 L HN 0.158 nan 8.230 nan 0.000 0.433 298 T N -0.275 114.324 114.554 0.077 0.000 2.770 298 T HA 0.036 4.387 4.350 0.000 0.000 0.263 298 T C 1.126 175.866 174.700 0.066 0.000 1.039 298 T CA 0.724 62.861 62.100 0.063 0.000 1.142 298 T CB -0.144 68.762 68.868 0.063 0.000 0.868 298 T HN 0.378 nan 8.240 nan 0.000 0.435 299 A N 0.000 122.874 122.820 0.090 0.000 2.254 299 A HA 0.000 4.320 4.320 0.000 0.000 0.244 299 A CA 0.000 52.083 52.037 0.077 0.000 0.836 299 A CB 0.000 19.057 19.000 0.095 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486