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 2w66_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLQPPPQQLI VQNKTIDLPA VYQLNGGEEA NPHAVKVLKE LLSGKQSSKK DATA SEQUENCE GMLISIGEKG DKSVRKYSRQ IPDHKEGYYL SVNEKEIVLA GNDERGTYYA DATA SEQUENCE LQTFAQLLKD GKLPEVEIKD YPSVRYRGVV EGFYGTPWSH QARLSQLKFY DATA SEQUENCE GKNKMNTYIY GPKDDPYHSA PNWRLPYPDK EAAQLQELVA VANENEVDFV DATA SEQUENCE WAIHPGQDIK WNKEDRDLLL AKFEKMYQLG VRSFAVFFDD ISGEGTNPQK DATA SEQUENCE QAELLNYIDE KFAQVKPDIN QLVMCPTEYN KSWSNPNGNY LTTLGDKLNP DATA SEQUENCE SIQIMWTGDR VISDITRDGI SWINERIKRP AYIWWNFPVS DYVRDHLLLG DATA SEQUENCE PVYGNDTTIA KEMSGFVTNP MEHAESSKIA IYSVASYAWN PAKYDTWQTW DATA SEQUENCE KDAIRTILPS AAEELECFAM HNSDLGPNGH GYRREESMDI QPAAERFLKA DATA SEQUENCE FKEGKNYDKA DFETLQYTFE RMKESADILL MNTENKPLIV EITPWVHQFK DATA SEQUENCE LTAEMGEEVL KMVEGRNESY FLRKYNHVKA LQQQMFYIDQ TSNQNPYQPG DATA SEQUENCE VKTATRVIKP LIDRTFATVV KFFNQKFNAH LDATTDYMPH KMXXXXXXXX DATA SEQUENCE XLPLQVKANR VLISPXXXXX XXXXXXXVEI ELDAIYPGEN IQINFXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXRLSAG LQKAPVKFVR FXXXXXXXXX DATA SEQUENCE XXXXXFVLTI EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.202 58.200 0.004 0.000 1.107 4 S CB 0.000 63.217 63.200 0.028 0.000 0.593 5 L N 4.720 125.926 121.223 -0.029 0.000 2.534 5 L HA 0.390 4.881 4.340 0.252 0.000 0.271 5 L C 0.214 177.035 176.870 -0.083 0.000 1.178 5 L CA 1.300 56.102 54.840 -0.063 0.000 0.907 5 L CB 0.378 42.398 42.059 -0.064 0.000 1.164 5 L HN 0.653 nan 8.230 nan 0.000 0.482 6 Q N 5.494 125.206 119.800 -0.146 0.000 2.304 6 Q HA 0.460 4.951 4.340 0.252 0.000 0.270 6 Q C -2.321 173.424 176.000 -0.425 0.000 1.035 6 Q CA -1.897 53.760 55.803 -0.244 0.000 0.781 6 Q CB 2.122 30.715 28.738 -0.241 0.000 1.261 6 Q HN 0.341 nan 8.270 nan 0.000 0.444 7 P HA 0.139 nan 4.420 nan 0.000 0.272 7 P C -2.459 174.706 177.300 -0.225 0.000 1.230 7 P CA -1.129 61.785 63.100 -0.309 0.000 0.788 7 P CB -0.133 31.344 31.700 -0.372 0.000 0.949 8 P HA 0.171 nan 4.420 nan 0.000 0.271 8 P C -2.546 174.769 177.300 0.026 0.000 1.220 8 P CA -1.443 61.644 63.100 -0.023 0.000 0.768 8 P CB -0.659 31.045 31.700 0.006 0.000 0.848 9 P HA 0.088 nan 4.420 nan 0.000 0.272 9 P C 1.183 178.456 177.300 -0.045 0.000 1.223 9 P CA -0.001 63.121 63.100 0.036 0.000 0.784 9 P CB 0.465 32.172 31.700 0.013 0.000 0.923 10 Q N 0.297 119.995 119.800 -0.169 0.000 2.167 10 Q HA -0.142 4.349 4.340 0.252 0.000 0.202 10 Q C 0.667 176.579 176.000 -0.147 0.000 0.970 10 Q CA 1.519 57.149 55.803 -0.289 0.000 0.855 10 Q CB 0.119 28.423 28.738 -0.724 0.000 0.911 10 Q HN 0.598 nan 8.270 nan 0.000 0.438 11 Q N -0.229 119.513 119.800 -0.097 0.000 2.289 11 Q HA 0.506 4.997 4.340 0.252 0.000 0.270 11 Q C -2.095 173.901 176.000 -0.006 0.000 1.038 11 Q CA -0.553 55.232 55.803 -0.030 0.000 0.812 11 Q CB 1.664 30.404 28.738 0.003 0.000 1.300 11 Q HN 0.048 nan 8.270 nan 0.000 0.427 12 L N 5.217 126.443 121.223 0.005 0.000 2.491 12 L HA 0.599 5.090 4.340 0.252 0.000 0.267 12 L C -2.035 174.846 176.870 0.019 0.000 0.971 12 L CA -0.287 54.561 54.840 0.012 0.000 0.857 12 L CB 1.803 43.864 42.059 0.002 0.000 1.226 12 L HN 0.809 nan 8.230 nan 0.000 0.408 13 I N 5.793 126.381 120.570 0.030 0.000 2.339 13 I HA 0.510 4.831 4.170 0.252 0.000 0.290 13 I C -0.571 175.559 176.117 0.022 0.000 0.994 13 I CA -0.893 60.425 61.300 0.030 0.000 1.191 13 I CB 1.768 39.796 38.000 0.046 0.000 1.343 13 I HN 0.253 nan 8.210 nan 0.000 0.458 14 V N 5.887 125.810 119.914 0.014 0.000 2.581 14 V HA 0.356 4.628 4.120 0.252 0.000 0.303 14 V C -0.202 175.899 176.094 0.011 0.000 1.041 14 V CA -0.770 61.535 62.300 0.008 0.000 0.907 14 V CB 1.880 33.703 31.823 0.001 0.000 0.994 14 V HN 0.591 nan 8.190 nan 0.000 0.442 15 Q N 2.781 122.587 119.800 0.009 0.000 2.307 15 Q HA 0.393 4.884 4.340 0.252 0.000 0.262 15 Q C -0.323 175.680 176.000 0.005 0.000 0.961 15 Q CA -0.590 55.219 55.803 0.011 0.000 0.882 15 Q CB 1.228 29.975 28.738 0.015 0.000 1.264 15 Q HN 0.593 nan 8.270 nan 0.000 0.446 16 N N 2.043 120.746 118.700 0.004 0.000 2.683 16 N HA 0.000 4.891 4.740 0.252 0.000 0.256 16 N C -0.121 175.389 175.510 -0.000 0.000 1.270 16 N CA 0.334 53.385 53.050 0.001 0.000 0.954 16 N CB 0.215 38.702 38.487 0.001 0.000 1.289 16 N HN 0.410 nan 8.380 nan 0.000 0.508 17 K N -0.189 120.211 120.400 0.000 0.000 2.400 17 K HA 0.496 4.967 4.320 0.252 0.000 0.246 17 K C -0.417 176.181 176.600 -0.004 0.000 0.995 17 K CA -0.553 55.734 56.287 0.000 0.000 0.840 17 K CB 1.629 34.133 32.500 0.006 0.000 1.293 17 K HN 0.131 nan 8.250 nan 0.000 0.445 18 T N -0.642 113.909 114.554 -0.005 0.000 2.864 18 T HA 0.723 5.224 4.350 0.252 0.000 0.289 18 T C -0.456 174.241 174.700 -0.005 0.000 1.082 18 T CA -0.851 61.242 62.100 -0.012 0.000 1.009 18 T CB 0.990 69.847 68.868 -0.018 0.000 1.234 18 T HN 0.674 nan 8.240 nan 0.000 0.526 19 I N -1.857 118.708 120.570 -0.008 0.000 2.918 19 I HA 0.740 5.061 4.170 0.252 0.000 0.301 19 I C -1.484 174.633 176.117 -0.001 0.000 1.312 19 I CA -1.013 60.288 61.300 0.003 0.000 1.007 19 I CB 1.910 39.917 38.000 0.013 0.000 1.281 19 I HN 0.487 nan 8.210 nan 0.000 0.440 20 D N 2.279 122.685 120.400 0.009 0.000 2.384 20 D HA 0.436 5.227 4.640 0.252 0.000 0.244 20 D C -0.758 175.556 176.300 0.023 0.000 1.251 20 D CA 0.102 54.108 54.000 0.011 0.000 0.961 20 D CB 0.994 41.806 40.800 0.020 0.000 1.116 20 D HN 0.608 nan 8.370 nan 0.000 0.484 21 L N 1.490 122.729 121.223 0.027 0.000 2.289 21 L HA 0.421 4.912 4.340 0.252 0.000 0.285 21 L C -2.383 174.536 176.870 0.080 0.000 1.049 21 L CA -1.582 53.288 54.840 0.050 0.000 0.804 21 L CB 1.172 43.252 42.059 0.035 0.000 1.195 21 L HN 0.186 nan 8.230 nan 0.000 0.428 22 P HA 0.018 nan 4.420 nan 0.000 0.256 22 P C -0.062 177.367 177.300 0.216 0.000 1.173 22 P CA 0.386 63.591 63.100 0.175 0.000 0.768 22 P CB 0.806 32.661 31.700 0.258 0.000 0.758 23 A N 3.849 126.750 122.820 0.136 0.000 2.015 23 A HA 0.068 4.539 4.320 0.252 0.000 0.219 23 A C 0.879 178.513 177.584 0.083 0.000 1.163 23 A CA 1.361 53.461 52.037 0.104 0.000 0.646 23 A CB -0.151 18.881 19.000 0.053 0.000 0.806 23 A HN 0.478 nan 8.150 nan 0.000 0.448 24 V N -1.196 118.760 119.914 0.070 0.000 2.932 24 V HA 0.718 4.989 4.120 0.252 0.000 0.307 24 V C -1.254 174.836 176.094 -0.006 0.000 1.147 24 V CA -0.863 61.371 62.300 -0.109 0.000 0.951 24 V CB 1.804 33.557 31.823 -0.116 0.000 1.031 24 V HN 0.834 nan 8.190 nan 0.000 0.426 25 Y N 2.116 122.423 120.300 0.011 0.000 2.853 25 Y HA 0.728 5.430 4.550 0.253 0.000 0.326 25 Y C -0.954 174.950 175.900 0.007 0.000 1.384 25 Y CA -0.908 57.199 58.100 0.011 0.000 1.077 25 Y CB 1.487 39.952 38.460 0.009 0.000 1.395 25 Y HN 0.729 nan 8.280 nan 0.000 0.451 26 Q N 2.094 122.084 119.800 0.316 0.000 2.294 26 Q HA 0.406 4.897 4.340 0.252 0.000 0.264 26 Q C -2.136 173.998 176.000 0.223 0.000 0.992 26 Q CA -0.635 55.284 55.803 0.193 0.000 0.747 26 Q CB 1.931 30.722 28.738 0.088 0.000 1.262 26 Q HN 0.920 nan 8.270 nan 0.000 0.452 27 L N 4.255 125.626 121.223 0.246 0.000 2.313 27 L HA 0.367 4.858 4.340 0.252 0.000 0.282 27 L C -0.903 176.012 176.870 0.075 0.000 1.092 27 L CA 0.044 54.965 54.840 0.135 0.000 0.831 27 L CB 0.641 42.783 42.059 0.139 0.000 1.159 27 L HN 0.712 nan 8.230 nan 0.000 0.442 28 N N 2.531 121.259 118.700 0.046 0.000 2.407 28 N HA 0.521 5.412 4.740 0.252 0.000 0.277 28 N C 0.289 175.817 175.510 0.030 0.000 0.995 28 N CA 0.564 53.641 53.050 0.044 0.000 0.903 28 N CB 1.431 39.953 38.487 0.058 0.000 1.218 28 N HN 0.738 nan 8.380 nan 0.000 0.487 29 G N 1.747 110.564 108.800 0.028 0.000 2.130 29 G HA2 -0.199 3.912 3.960 0.252 0.000 0.216 29 G HA3 -0.199 3.912 3.960 0.252 0.000 0.216 29 G C 0.859 175.764 174.900 0.009 0.000 0.999 29 G CA 0.105 45.218 45.100 0.022 0.000 0.686 29 G HN 0.793 nan 8.290 nan 0.000 0.515 30 G N -0.606 108.201 108.800 0.011 0.000 2.598 30 G HA2 0.189 4.300 3.960 0.252 0.000 0.215 30 G HA3 0.189 4.300 3.960 0.252 0.000 0.215 30 G C 1.247 176.151 174.900 0.006 0.000 1.131 30 G CA 1.353 46.457 45.100 0.006 0.000 0.785 30 G HN 0.457 nan 8.290 nan 0.000 0.539 31 E N 0.522 120.727 120.200 0.008 0.000 2.251 31 E HA -0.000 4.501 4.350 0.252 0.000 0.194 31 E C 2.145 178.745 176.600 -0.001 0.000 0.964 31 E CA 0.664 57.067 56.400 0.005 0.000 0.868 31 E CB 0.256 29.961 29.700 0.008 0.000 0.828 31 E HN 0.785 nan 8.360 nan 0.000 0.481 32 E N -0.055 120.146 120.200 0.002 0.000 2.489 32 E HA 0.355 4.856 4.350 0.252 0.000 0.204 32 E C 0.587 177.185 176.600 -0.005 0.000 1.006 32 E CA -0.095 56.305 56.400 -0.000 0.000 0.936 32 E CB 0.668 30.372 29.700 0.007 0.000 1.002 32 E HN -0.037 nan 8.360 nan 0.000 0.488 33 A N 1.934 124.750 122.820 -0.006 0.000 2.286 33 A HA 0.208 4.679 4.320 0.252 0.000 0.286 33 A C 0.115 177.683 177.584 -0.028 0.000 1.097 33 A CA -0.677 51.354 52.037 -0.010 0.000 0.821 33 A CB 0.316 19.311 19.000 -0.008 0.000 1.076 33 A HN 0.135 nan 8.150 nan 0.000 0.490 34 N N 1.235 119.915 118.700 -0.033 0.000 2.256 34 N HA -0.032 4.859 4.740 0.252 0.000 0.277 34 N C -1.757 173.714 175.510 -0.065 0.000 1.362 34 N CA -0.965 52.042 53.050 -0.073 0.000 0.861 34 N CB 0.488 38.951 38.487 -0.039 0.000 1.136 34 N HN 0.190 nan 8.380 nan 0.000 0.492 35 P HA -0.140 nan 4.420 nan 0.000 0.216 35 P C 0.596 177.926 177.300 0.050 0.000 1.150 35 P CA 1.531 64.596 63.100 -0.059 0.000 0.837 35 P CB -0.015 31.625 31.700 -0.100 0.000 0.786 36 H N -0.894 118.191 119.070 0.025 0.000 2.387 36 H HA -0.069 4.639 4.556 0.253 0.000 0.299 36 H C 1.925 177.395 175.328 0.238 0.000 1.099 36 H CA 0.851 56.940 56.048 0.068 0.000 1.315 36 H CB -0.284 29.412 29.762 -0.110 0.000 1.380 36 H HN 0.121 nan 8.280 nan 0.000 0.513 37 A N 0.597 123.611 122.820 0.322 0.000 1.970 37 A HA -0.039 4.432 4.320 0.252 0.000 0.216 37 A C 2.488 180.111 177.584 0.065 0.000 1.170 37 A CA 0.823 52.988 52.037 0.214 0.000 0.645 37 A CB -0.344 18.733 19.000 0.129 0.000 0.816 37 A HN 0.199 nan 8.150 nan 0.000 0.447 38 V N 0.164 120.108 119.914 0.049 0.000 2.667 38 V HA -0.201 4.070 4.120 0.252 0.000 0.252 38 V C 2.401 178.512 176.094 0.027 0.000 1.065 38 V CA 2.174 64.480 62.300 0.010 0.000 1.083 38 V CB -0.617 31.209 31.823 0.005 0.000 0.692 38 V HN 0.643 nan 8.190 nan 0.000 0.468 39 K N 0.296 120.737 120.400 0.069 0.000 2.001 39 K HA -0.136 4.335 4.320 0.252 0.000 0.208 39 K C 2.115 178.747 176.600 0.053 0.000 1.048 39 K CA 1.561 57.890 56.287 0.070 0.000 0.932 39 K CB -0.267 32.297 32.500 0.107 0.000 0.715 39 K HN 0.264 nan 8.250 nan 0.000 0.437 40 V N 1.754 121.707 119.914 0.064 0.000 2.282 40 V HA -0.279 3.992 4.120 0.252 0.000 0.249 40 V C 2.314 178.406 176.094 -0.004 0.000 1.057 40 V CA 1.770 64.082 62.300 0.020 0.000 1.032 40 V CB -0.579 31.225 31.823 -0.032 0.000 0.645 40 V HN 0.402 nan 8.190 nan 0.000 0.447 41 L N 0.256 121.460 121.223 -0.032 0.000 2.017 41 L HA -0.158 4.334 4.340 0.252 0.000 0.208 41 L C 2.297 179.138 176.870 -0.049 0.000 1.073 41 L CA 2.020 56.815 54.840 -0.074 0.000 0.745 41 L CB -1.002 40.969 42.059 -0.148 0.000 0.894 41 L HN 0.222 nan 8.230 nan 0.000 0.432 42 K N -0.655 119.733 120.400 -0.020 0.000 2.283 42 K HA -0.145 4.326 4.320 0.252 0.000 0.202 42 K C 1.919 178.531 176.600 0.021 0.000 1.048 42 K CA 1.274 57.565 56.287 0.007 0.000 0.948 42 K CB 0.047 32.562 32.500 0.025 0.000 0.742 42 K HN 0.477 nan 8.250 nan 0.000 0.458 43 E N -0.002 120.209 120.200 0.018 0.000 2.158 43 E HA -0.056 4.445 4.350 0.252 0.000 0.191 43 E C 1.594 178.207 176.600 0.021 0.000 0.982 43 E CA 0.575 56.988 56.400 0.021 0.000 0.823 43 E CB 0.220 29.932 29.700 0.019 0.000 0.766 43 E HN 0.226 nan 8.360 nan 0.000 0.468 44 L N 0.083 121.320 121.223 0.023 0.000 2.270 44 L HA -0.053 4.438 4.340 0.252 0.000 0.210 44 L C 1.226 178.116 176.870 0.034 0.000 1.104 44 L CA 0.266 55.127 54.840 0.035 0.000 0.804 44 L CB 0.087 42.197 42.059 0.086 0.000 0.937 44 L HN 0.154 nan 8.230 nan 0.000 0.450 45 L N -0.641 120.593 121.223 0.018 0.000 2.653 45 L HA 0.170 4.661 4.340 0.252 0.000 0.231 45 L C 1.151 178.078 176.870 0.095 0.000 1.153 45 L CA 0.319 55.175 54.840 0.027 0.000 0.933 45 L CB -0.552 41.448 42.059 -0.100 0.000 1.175 45 L HN -0.020 nan 8.230 nan 0.000 0.473 46 S N -0.056 115.683 115.700 0.064 0.000 2.552 46 S HA 0.342 4.963 4.470 0.252 0.000 0.289 46 S C 1.487 176.125 174.600 0.064 0.000 1.304 46 S CA 0.859 59.095 58.200 0.061 0.000 1.063 46 S CB 0.253 63.476 63.200 0.038 0.000 0.848 46 S HN 0.755 nan 8.310 nan 0.000 0.499 47 G N 3.942 112.779 108.800 0.061 0.000 2.217 47 G HA2 -0.176 3.935 3.960 0.252 0.000 0.246 47 G HA3 -0.176 3.935 3.960 0.252 0.000 0.246 47 G C 0.084 175.023 174.900 0.065 0.000 0.990 47 G CA 0.424 45.554 45.100 0.051 0.000 0.627 47 G HN 0.711 nan 8.290 nan 0.000 0.522 48 K N 0.254 120.721 120.400 0.112 0.000 2.380 48 K HA 0.820 5.291 4.320 0.252 0.000 0.243 48 K C 0.222 176.868 176.600 0.077 0.000 1.071 48 K CA -0.493 55.877 56.287 0.139 0.000 0.942 48 K CB 1.014 33.709 32.500 0.325 0.000 1.324 48 K HN 0.655 nan 8.250 nan 0.000 0.517 49 Q N -0.875 118.861 119.800 -0.107 0.000 2.575 49 Q HA 0.361 4.852 4.340 0.252 0.000 0.290 49 Q C -1.483 174.050 176.000 -0.778 0.000 0.963 49 Q CA -0.755 54.881 55.803 -0.279 0.000 0.783 49 Q CB 1.462 30.113 28.738 -0.144 0.000 1.467 49 Q HN 0.577 nan 8.270 nan 0.000 0.402 50 S N 0.421 115.771 115.700 -0.583 0.000 2.475 50 S HA 0.830 5.452 4.470 0.252 0.000 0.298 50 S C -0.393 174.060 174.600 -0.244 0.000 1.119 50 S CA -0.446 57.416 58.200 -0.565 0.000 1.085 50 S CB 1.812 64.869 63.200 -0.238 0.000 1.028 50 S HN 0.621 nan 8.310 nan 0.000 0.489 51 S N 0.501 116.087 115.700 -0.191 0.000 2.993 51 S HA 0.516 5.137 4.470 0.252 0.000 0.281 51 S C 0.634 175.204 174.600 -0.050 0.000 1.033 51 S CA -0.820 57.324 58.200 -0.094 0.000 0.950 51 S CB 0.800 63.952 63.200 -0.081 0.000 1.349 51 S HN 0.648 nan 8.310 nan 0.000 0.652 52 K N 0.828 121.211 120.400 -0.028 0.000 2.352 52 K HA 0.263 4.734 4.320 0.252 0.000 0.194 52 K C 0.044 176.640 176.600 -0.005 0.000 1.038 52 K CA 0.282 56.564 56.287 -0.007 0.000 1.023 52 K CB -0.025 32.474 32.500 -0.001 0.000 0.840 52 K HN 0.305 nan 8.250 nan 0.000 0.519 53 K N 0.699 121.087 120.400 -0.019 0.000 2.440 53 K HA 0.151 4.622 4.320 0.252 0.000 0.270 53 K C 0.423 177.015 176.600 -0.014 0.000 0.980 53 K CA 0.845 57.122 56.287 -0.016 0.000 0.953 53 K CB 0.336 32.820 32.500 -0.028 0.000 0.925 53 K HN 0.293 nan 8.250 nan 0.000 0.497 54 G N 1.370 110.175 108.800 0.008 0.000 2.663 54 G HA2 -0.220 3.891 3.960 0.252 0.000 0.686 54 G HA3 -0.220 3.891 3.960 0.252 0.000 0.686 54 G C -0.472 174.470 174.900 0.071 0.000 1.288 54 G CA -0.718 44.399 45.100 0.030 0.000 0.836 54 G HN 0.614 nan 8.290 nan 0.000 0.584 55 M N 0.332 119.993 119.600 0.102 0.000 2.248 55 M HA 0.291 4.922 4.480 0.252 0.000 0.343 55 M C 0.480 176.855 176.300 0.124 0.000 1.243 55 M CA -0.303 55.062 55.300 0.108 0.000 1.025 55 M CB 0.294 32.960 32.600 0.110 0.000 1.759 55 M HN 0.885 nan 8.290 nan 0.000 0.452 56 L N 7.411 128.688 121.223 0.090 0.000 2.331 56 L HA 0.424 4.916 4.340 0.252 0.000 0.278 56 L C -1.141 175.759 176.870 0.050 0.000 1.106 56 L CA 0.368 55.258 54.840 0.083 0.000 0.824 56 L CB 0.421 42.529 42.059 0.082 0.000 1.142 56 L HN 0.602 nan 8.230 nan 0.000 0.443 57 I N 4.598 125.184 120.570 0.026 0.000 2.411 57 I HA 0.350 4.671 4.170 0.252 0.000 0.284 57 I C -0.472 175.615 176.117 -0.050 0.000 1.012 57 I CA -0.343 60.918 61.300 -0.065 0.000 1.119 57 I CB 1.450 39.344 38.000 -0.176 0.000 1.261 57 I HN 0.556 nan 8.210 nan 0.000 0.448 58 S N 7.373 123.043 115.700 -0.050 0.000 2.451 58 S HA 0.711 5.332 4.470 0.252 0.000 0.301 58 S C -0.485 174.080 174.600 -0.059 0.000 1.116 58 S CA -0.610 57.589 58.200 -0.002 0.000 1.093 58 S CB 2.163 65.428 63.200 0.109 0.000 1.017 58 S HN 0.583 nan 8.310 nan 0.000 0.482 59 I N 1.946 122.495 120.570 -0.035 0.000 2.569 59 I HA 0.782 5.103 4.170 0.252 0.000 0.290 59 I C -0.171 175.944 176.117 -0.004 0.000 1.088 59 I CA 0.159 61.425 61.300 -0.056 0.000 1.047 59 I CB 1.406 39.347 38.000 -0.098 0.000 1.237 59 I HN 0.860 nan 8.210 nan 0.000 0.421 60 G N 5.157 113.965 108.800 0.014 0.000 2.321 60 G HA2 0.322 4.433 3.960 0.252 0.000 0.296 60 G HA3 0.322 4.433 3.960 0.252 0.000 0.296 60 G C -2.043 172.891 174.900 0.056 0.000 1.287 60 G CA -0.738 44.383 45.100 0.035 0.000 0.846 60 G HN 0.510 nan 8.290 nan 0.000 0.508 61 E N 0.635 120.868 120.200 0.055 0.000 2.191 61 E HA 0.471 4.972 4.350 0.252 0.000 0.274 61 E C 0.165 176.809 176.600 0.073 0.000 0.948 61 E CA -0.852 55.587 56.400 0.066 0.000 0.802 61 E CB 1.764 31.491 29.700 0.045 0.000 1.137 61 E HN 0.590 nan 8.360 nan 0.000 0.397 62 K N 1.193 121.644 120.400 0.085 0.000 2.548 62 K HA -0.083 4.388 4.320 0.252 0.000 0.277 62 K C 0.729 177.358 176.600 0.049 0.000 1.001 62 K CA 1.492 57.822 56.287 0.073 0.000 1.102 62 K CB -0.216 32.324 32.500 0.066 0.000 0.848 62 K HN 0.752 nan 8.250 nan 0.000 0.487 63 G N 3.314 112.139 108.800 0.041 0.000 2.258 63 G HA2 -0.211 3.900 3.960 0.252 0.000 0.233 63 G HA3 -0.211 3.900 3.960 0.252 0.000 0.233 63 G C -0.308 174.609 174.900 0.027 0.000 1.006 63 G CA 0.174 45.290 45.100 0.027 0.000 0.620 63 G HN 0.718 nan 8.290 nan 0.000 0.511 64 D N 0.516 120.939 120.400 0.037 0.000 2.362 64 D HA 0.454 5.245 4.640 0.252 0.000 0.242 64 D C 1.451 177.774 176.300 0.040 0.000 1.132 64 D CA -0.035 53.987 54.000 0.036 0.000 0.907 64 D CB 0.907 41.733 40.800 0.043 0.000 1.195 64 D HN 0.285 nan 8.370 nan 0.000 0.429 65 K N 0.119 120.537 120.400 0.031 0.000 2.211 65 K HA -0.107 4.364 4.320 0.252 0.000 0.203 65 K C 1.911 178.536 176.600 0.042 0.000 1.050 65 K CA 0.916 57.219 56.287 0.027 0.000 0.945 65 K CB 0.048 32.560 32.500 0.019 0.000 0.732 65 K HN 0.383 nan 8.250 nan 0.000 0.451 66 S N 0.070 115.805 115.700 0.059 0.000 2.423 66 S HA -0.085 4.536 4.470 0.252 0.000 0.231 66 S C 1.612 176.305 174.600 0.155 0.000 1.014 66 S CA 0.981 59.233 58.200 0.086 0.000 0.965 66 S CB -0.210 63.034 63.200 0.073 0.000 0.785 66 S HN 0.144 nan 8.310 nan 0.000 0.495 67 V N -2.428 117.586 119.914 0.166 0.000 3.159 67 V HA 0.471 4.742 4.120 0.252 0.000 0.333 67 V C 1.594 177.801 176.094 0.188 0.000 1.424 67 V CA -0.617 61.874 62.300 0.318 0.000 1.125 67 V CB -0.568 31.424 31.823 0.281 0.000 1.075 67 V HN 0.176 nan 8.190 nan 0.000 0.482 68 R N 1.123 121.651 120.500 0.046 0.000 2.105 68 R HA -0.122 4.370 4.340 0.252 0.000 0.239 68 R C 2.195 178.411 176.300 -0.140 0.000 1.135 68 R CA 1.968 58.051 56.100 -0.029 0.000 0.967 68 R CB -0.258 30.020 30.300 -0.038 0.000 0.861 68 R HN 0.533 nan 8.270 nan 0.000 0.442 69 K N -0.136 120.057 120.400 -0.344 0.000 2.360 69 K HA -0.160 4.311 4.320 0.252 0.000 0.201 69 K C 0.421 176.636 176.600 -0.642 0.000 1.046 69 K CA 1.242 57.165 56.287 -0.608 0.000 0.945 69 K CB 0.198 32.115 32.500 -0.972 0.000 0.750 69 K HN 0.250 nan 8.250 nan 0.000 0.464 70 Y N -0.956 119.346 120.300 0.002 0.000 2.500 70 Y HA 0.109 4.810 4.550 0.253 0.000 0.246 70 Y C 1.924 177.783 175.900 -0.068 0.000 1.146 70 Y CA -0.035 58.039 58.100 -0.043 0.000 1.230 70 Y CB 0.254 38.747 38.460 0.054 0.000 1.214 70 Y HN 0.062 nan 8.280 nan 0.000 0.526 71 S N 0.412 116.144 115.700 0.052 0.000 2.402 71 S HA -0.274 4.347 4.470 0.252 0.000 0.233 71 S C 1.862 176.463 174.600 0.000 0.000 1.030 71 S CA 1.401 59.622 58.200 0.036 0.000 1.003 71 S CB -0.290 62.917 63.200 0.011 0.000 0.813 71 S HN 0.480 nan 8.310 nan 0.000 0.477 72 R N 0.363 120.843 120.500 -0.033 0.000 2.236 72 R HA 0.171 4.663 4.340 0.252 0.000 0.208 72 R C 2.315 178.564 176.300 -0.084 0.000 1.036 72 R CA 0.896 56.967 56.100 -0.050 0.000 1.001 72 R CB -0.141 30.126 30.300 -0.054 0.000 0.896 72 R HN 0.414 nan 8.270 nan 0.000 0.464 73 Q N 0.083 119.789 119.800 -0.157 0.000 2.354 73 Q HA 0.148 4.639 4.340 0.252 0.000 0.203 73 Q C -0.040 175.858 176.000 -0.170 0.000 0.933 73 Q CA 0.403 56.002 55.803 -0.340 0.000 0.901 73 Q CB 0.538 28.684 28.738 -0.987 0.000 1.007 73 Q HN 0.215 nan 8.270 nan 0.000 0.495 74 I N 3.045 123.602 120.570 -0.021 0.000 2.505 74 I HA 0.083 4.404 4.170 0.252 0.000 0.287 74 I C -2.050 174.123 176.117 0.093 0.000 1.104 74 I CA -1.888 59.480 61.300 0.113 0.000 1.387 74 I CB 0.500 38.581 38.000 0.135 0.000 1.404 74 I HN -0.017 nan 8.210 nan 0.000 0.528 75 P HA -0.024 nan 4.420 nan 0.000 0.268 75 P C -0.547 176.824 177.300 0.119 0.000 1.205 75 P CA -0.144 63.032 63.100 0.126 0.000 0.771 75 P CB 0.474 32.267 31.700 0.155 0.000 0.858 76 D N 2.440 122.877 120.400 0.062 0.000 2.631 76 D HA 0.086 4.877 4.640 0.252 0.000 0.227 76 D C -0.724 175.374 176.300 -0.336 0.000 1.146 76 D CA 0.038 53.978 54.000 -0.100 0.000 1.009 76 D CB -0.734 39.973 40.800 -0.155 0.000 1.057 76 D HN 0.301 nan 8.370 nan 0.000 0.509 77 H N 1.107 120.083 119.070 -0.158 0.000 2.954 77 H HA 0.207 4.914 4.556 0.252 0.000 0.361 77 H C -0.096 175.193 175.328 -0.065 0.000 1.122 77 H CA -0.874 55.061 56.048 -0.189 0.000 1.217 77 H CB 1.460 30.996 29.762 -0.377 0.000 1.776 77 H HN 0.067 nan 8.280 nan 0.000 0.533 78 K N 2.115 122.537 120.400 0.035 0.000 2.504 78 K HA -0.096 4.375 4.320 0.252 0.000 0.278 78 K C 0.346 177.021 176.600 0.124 0.000 1.025 78 K CA 0.816 57.139 56.287 0.059 0.000 1.093 78 K CB 0.360 32.871 32.500 0.018 0.000 0.873 78 K HN 0.710 nan 8.250 nan 0.000 0.483 79 E N -1.159 119.146 120.200 0.175 0.000 3.927 79 E HA -0.163 4.338 4.350 0.252 0.000 0.330 79 E C 0.466 177.322 176.600 0.427 0.000 0.751 79 E CA 0.567 57.151 56.400 0.307 0.000 1.254 79 E CB -1.684 28.248 29.700 0.386 0.000 1.643 79 E HN 0.824 nan 8.360 nan 0.000 0.430 80 G N 0.444 109.430 108.800 0.310 0.000 2.537 80 G HA2 0.489 4.600 3.960 0.252 0.000 0.273 80 G HA3 0.489 4.600 3.960 0.252 0.000 0.273 80 G C -0.403 174.729 174.900 0.387 0.000 1.189 80 G CA 0.191 45.477 45.100 0.310 0.000 0.881 80 G HN 0.254 nan 8.290 nan 0.000 0.535 81 Y N -1.647 118.828 120.300 0.292 0.000 2.604 81 Y HA 0.596 5.295 4.550 0.249 0.000 0.331 81 Y C -1.897 174.162 175.900 0.265 0.000 1.158 81 Y CA -2.170 56.076 58.100 0.244 0.000 1.056 81 Y CB 0.989 39.578 38.460 0.215 0.000 1.330 81 Y HN 0.658 nan 8.280 nan 0.000 0.457 82 Y N 3.863 124.342 120.300 0.298 0.000 2.360 82 Y HA 0.762 5.463 4.550 0.252 0.000 0.337 82 Y C -1.582 174.468 175.900 0.250 0.000 1.039 82 Y CA -1.878 56.339 58.100 0.195 0.000 1.109 82 Y CB 1.650 40.171 38.460 0.102 0.000 1.201 82 Y HN 0.954 nan 8.280 nan 0.000 0.458 83 L N 5.596 126.595 121.223 -0.374 0.000 2.438 83 L HA 0.638 5.129 4.340 0.252 0.000 0.270 83 L C -1.353 175.116 176.870 -0.669 0.000 0.972 83 L CA -0.248 54.390 54.840 -0.337 0.000 0.831 83 L CB 1.640 43.730 42.059 0.052 0.000 1.273 83 L HN 0.675 nan 8.230 nan 0.000 0.405 84 S N 3.776 119.122 115.700 -0.590 0.000 2.538 84 S HA 0.840 5.461 4.470 0.252 0.000 0.288 84 S C -1.417 173.087 174.600 -0.161 0.000 1.108 84 S CA -0.465 57.495 58.200 -0.400 0.000 0.971 84 S CB 1.852 64.823 63.200 -0.381 0.000 1.041 84 S HN 0.409 nan 8.310 nan 0.000 0.483 85 V N 5.227 125.103 119.914 -0.063 0.000 2.525 85 V HA 0.617 4.888 4.120 0.252 0.000 0.299 85 V C -0.613 175.487 176.094 0.011 0.000 1.034 85 V CA -0.816 61.484 62.300 0.001 0.000 0.863 85 V CB 1.336 33.181 31.823 0.038 0.000 0.999 85 V HN 1.004 nan 8.190 nan 0.000 0.423 86 N N 2.106 120.821 118.700 0.025 0.000 2.972 86 N HA 0.375 5.266 4.740 0.252 0.000 0.262 86 N C 0.807 176.339 175.510 0.037 0.000 1.478 86 N CA -0.618 52.452 53.050 0.033 0.000 0.841 86 N CB 0.689 39.203 38.487 0.045 0.000 1.512 86 N HN 0.381 nan 8.380 nan 0.000 0.548 87 E N 0.854 121.076 120.200 0.037 0.000 2.086 87 E HA -0.352 4.149 4.350 0.252 0.000 0.200 87 E C 0.966 177.592 176.600 0.043 0.000 1.012 87 E CA 2.183 58.605 56.400 0.036 0.000 0.812 87 E CB -0.469 29.251 29.700 0.033 0.000 0.743 87 E HN 0.878 nan 8.360 nan 0.000 0.453 88 K N 1.371 121.801 120.400 0.049 0.000 2.186 88 K HA -0.015 4.456 4.320 0.252 0.000 0.202 88 K C 0.954 177.590 176.600 0.060 0.000 1.052 88 K CA 0.969 57.288 56.287 0.055 0.000 0.965 88 K CB 0.090 32.625 32.500 0.059 0.000 0.746 88 K HN 0.357 nan 8.250 nan 0.000 0.457 89 E N 0.115 120.350 120.200 0.058 0.000 2.416 89 E HA 0.419 4.920 4.350 0.252 0.000 0.280 89 E C -1.402 175.208 176.600 0.017 0.000 1.055 89 E CA -0.975 55.455 56.400 0.050 0.000 0.825 89 E CB 1.056 30.803 29.700 0.078 0.000 1.312 89 E HN 0.080 nan 8.360 nan 0.000 0.452 90 I N 1.378 121.935 120.570 -0.021 0.000 2.433 90 I HA 0.477 4.798 4.170 0.252 0.000 0.292 90 I C -0.953 175.060 176.117 -0.173 0.000 1.001 90 I CA -1.256 59.994 61.300 -0.084 0.000 1.119 90 I CB 2.025 39.969 38.000 -0.093 0.000 1.289 90 I HN 0.339 nan 8.210 nan 0.000 0.438 91 V N 7.351 127.113 119.914 -0.253 0.000 2.540 91 V HA 0.467 4.738 4.120 0.252 0.000 0.302 91 V C -0.315 175.592 176.094 -0.313 0.000 1.035 91 V CA -0.490 61.600 62.300 -0.350 0.000 0.873 91 V CB 1.930 33.390 31.823 -0.605 0.000 0.992 91 V HN 0.481 nan 8.190 nan 0.000 0.428 92 L N 4.676 125.755 121.223 -0.240 0.000 2.481 92 L HA 0.737 5.228 4.340 0.252 0.000 0.255 92 L C 0.010 176.838 176.870 -0.070 0.000 1.192 92 L CA -0.157 54.567 54.840 -0.192 0.000 0.924 92 L CB 1.326 43.211 42.059 -0.290 0.000 1.179 92 L HN 0.718 nan 8.230 nan 0.000 0.491 93 A N 1.233 124.075 122.820 0.037 0.000 2.291 93 A HA 0.832 5.303 4.320 0.252 0.000 0.311 93 A C 0.194 177.905 177.584 0.212 0.000 1.224 93 A CA -0.353 51.761 52.037 0.127 0.000 0.821 93 A CB 1.082 20.198 19.000 0.193 0.000 1.172 93 A HN 0.524 nan 8.150 nan 0.000 0.494 94 G N 0.852 109.756 108.800 0.173 0.000 2.389 94 G HA2 0.378 4.489 3.960 0.252 0.000 0.317 94 G HA3 0.378 4.489 3.960 0.252 0.000 0.317 94 G C 0.565 175.573 174.900 0.180 0.000 1.137 94 G CA -0.438 44.797 45.100 0.225 0.000 0.870 94 G HN 0.695 nan 8.290 nan 0.000 0.496 95 N N 0.040 118.856 118.700 0.194 0.000 2.149 95 N HA -0.081 4.811 4.740 0.252 0.000 0.188 95 N C 0.382 175.949 175.510 0.096 0.000 1.019 95 N CA 1.800 54.930 53.050 0.133 0.000 0.857 95 N CB 0.122 38.687 38.487 0.129 0.000 0.997 95 N HN 0.738 nan 8.380 nan 0.000 0.426 96 D N -2.592 117.869 120.400 0.101 0.000 2.652 96 D HA 0.174 4.965 4.640 0.252 0.000 0.285 96 D C 0.373 176.704 176.300 0.052 0.000 1.173 96 D CA -0.611 53.428 54.000 0.065 0.000 0.981 96 D CB 0.256 41.089 40.800 0.056 0.000 1.440 96 D HN -0.025 nan 8.370 nan 0.000 0.485 97 E N -0.422 119.790 120.200 0.020 0.000 2.110 97 E HA -0.195 4.306 4.350 0.252 0.000 0.193 97 E C 1.700 178.289 176.600 -0.019 0.000 0.988 97 E CA 0.755 57.152 56.400 -0.004 0.000 0.804 97 E CB 0.072 29.750 29.700 -0.036 0.000 0.745 97 E HN 0.374 nan 8.360 nan 0.000 0.458 98 R N 0.639 121.106 120.500 -0.055 0.000 2.073 98 R HA -0.077 4.414 4.340 0.252 0.000 0.229 98 R C 2.535 178.677 176.300 -0.265 0.000 1.120 98 R CA 1.176 57.153 56.100 -0.205 0.000 0.967 98 R CB -0.441 29.732 30.300 -0.212 0.000 0.862 98 R HN 0.216 nan 8.270 nan 0.000 0.436 99 G N -0.258 108.544 108.800 0.003 0.000 2.513 99 G HA2 -0.322 3.790 3.960 0.252 0.000 0.219 99 G HA3 -0.322 3.790 3.960 0.252 0.000 0.219 99 G C 1.302 176.296 174.900 0.157 0.000 1.160 99 G CA 1.602 46.838 45.100 0.227 0.000 0.767 99 G HN 0.351 nan 8.290 nan 0.000 0.571 100 T N -0.302 114.302 114.554 0.085 0.000 2.720 100 T HA -0.193 4.308 4.350 0.252 0.000 0.268 100 T C 1.993 176.690 174.700 -0.005 0.000 1.037 100 T CA 1.417 63.536 62.100 0.032 0.000 1.144 100 T CB -0.356 68.531 68.868 0.032 0.000 0.864 100 T HN 0.383 nan 8.240 nan 0.000 0.444 101 Y N 0.813 121.048 120.300 -0.108 0.000 2.181 101 Y HA -0.196 4.502 4.550 0.247 0.000 0.288 101 Y C 2.123 178.020 175.900 -0.005 0.000 1.146 101 Y CA 1.091 59.143 58.100 -0.081 0.000 1.164 101 Y CB -0.419 37.980 38.460 -0.101 0.000 0.982 101 Y HN 0.161 nan 8.280 nan 0.000 0.515 102 Y N -0.198 120.099 120.300 -0.004 0.000 2.181 102 Y HA -0.171 4.533 4.550 0.257 0.000 0.288 102 Y C 2.700 178.224 175.900 -0.628 0.000 1.146 102 Y CA 0.540 58.523 58.100 -0.196 0.000 1.164 102 Y CB -1.585 36.958 38.460 0.139 0.000 0.982 102 Y HN 0.250 nan 8.280 nan 0.000 0.515 103 A N 0.224 122.602 122.820 -0.737 0.000 1.892 103 A HA -0.175 4.296 4.320 0.252 0.000 0.218 103 A C 2.307 179.597 177.584 -0.490 0.000 1.188 103 A CA 1.560 52.932 52.037 -1.109 0.000 0.631 103 A CB -0.975 17.634 19.000 -0.652 0.000 0.822 103 A HN 0.333 nan 8.150 nan 0.000 0.447 104 L N -0.314 120.706 121.223 -0.338 0.000 2.079 104 L HA -0.188 4.303 4.340 0.252 0.000 0.210 104 L C 2.699 179.436 176.870 -0.222 0.000 1.081 104 L CA 1.688 56.385 54.840 -0.239 0.000 0.752 104 L CB -1.353 40.549 42.059 -0.262 0.000 0.896 104 L HN 0.506 nan 8.230 nan 0.000 0.433 105 Q N -1.163 118.441 119.800 -0.326 0.000 2.172 105 Q HA -0.105 4.386 4.340 0.252 0.000 0.200 105 Q C 2.116 177.980 176.000 -0.226 0.000 0.964 105 Q CA 1.495 57.125 55.803 -0.287 0.000 0.855 105 Q CB -0.440 28.110 28.738 -0.313 0.000 0.918 105 Q HN 0.467 nan 8.270 nan 0.000 0.444 106 T N 1.142 115.558 114.554 -0.231 0.000 2.812 106 T HA -0.091 4.410 4.350 0.252 0.000 0.264 106 T C 1.478 176.126 174.700 -0.088 0.000 1.042 106 T CA 0.779 62.789 62.100 -0.151 0.000 1.140 106 T CB -0.389 68.431 68.868 -0.080 0.000 0.870 106 T HN 0.217 nan 8.240 nan 0.000 0.445 107 F N 2.433 122.256 119.950 -0.211 0.000 2.120 107 F HA -0.133 4.544 4.527 0.250 0.000 0.300 107 F C 2.421 178.135 175.800 -0.144 0.000 1.095 107 F CA 1.161 59.059 58.000 -0.169 0.000 1.249 107 F CB -0.615 38.274 39.000 -0.185 0.000 0.995 107 F HN 0.148 nan 8.300 nan 0.000 0.480 108 A N -0.278 122.475 122.820 -0.113 0.000 1.972 108 A HA -0.239 4.232 4.320 0.252 0.000 0.219 108 A C 2.070 179.535 177.584 -0.198 0.000 1.169 108 A CA 1.849 53.785 52.037 -0.168 0.000 0.635 108 A CB -0.750 18.194 19.000 -0.094 0.000 0.810 108 A HN 0.646 nan 8.150 nan 0.000 0.446 109 Q N -0.551 119.142 119.800 -0.178 0.000 2.311 109 Q HA 0.104 4.595 4.340 0.252 0.000 0.203 109 Q C 1.868 177.768 176.000 -0.167 0.000 0.954 109 Q CA 0.744 56.458 55.803 -0.148 0.000 0.885 109 Q CB -0.204 28.459 28.738 -0.126 0.000 0.963 109 Q HN 0.671 nan 8.270 nan 0.000 0.471 110 L N 0.314 121.400 121.223 -0.228 0.000 2.056 110 L HA -0.067 4.424 4.340 0.252 0.000 0.207 110 L C 0.956 177.660 176.870 -0.276 0.000 1.078 110 L CA 0.025 54.719 54.840 -0.244 0.000 0.749 110 L CB -0.297 41.589 42.059 -0.288 0.000 0.901 110 L HN 0.248 nan 8.230 nan 0.000 0.433 111 L N 1.272 122.266 121.223 -0.383 0.000 2.462 111 L HA 0.127 4.618 4.340 0.252 0.000 0.272 111 L C -0.337 176.421 176.870 -0.186 0.000 1.166 111 L CA 0.843 55.490 54.840 -0.322 0.000 0.880 111 L CB -0.047 41.783 42.059 -0.381 0.000 1.142 111 L HN 0.016 nan 8.230 nan 0.000 0.473 112 K N 3.372 123.689 120.400 -0.138 0.000 2.550 112 K HA 0.325 4.796 4.320 0.252 0.000 0.252 112 K C -0.979 175.579 176.600 -0.070 0.000 0.943 112 K CA -0.691 55.541 56.287 -0.092 0.000 0.806 112 K CB 1.458 33.910 32.500 -0.079 0.000 1.289 112 K HN 0.582 nan 8.250 nan 0.000 0.435 113 D N 2.013 122.381 120.400 -0.053 0.000 2.686 113 D HA -0.180 4.611 4.640 0.252 0.000 0.235 113 D C 0.669 176.948 176.300 -0.036 0.000 1.160 113 D CA 2.035 56.012 54.000 -0.038 0.000 0.645 113 D CB -1.069 39.712 40.800 -0.032 0.000 1.039 113 D HN 0.985 nan 8.370 nan 0.000 0.423 114 G N -0.694 108.082 108.800 -0.041 0.000 2.203 114 G HA2 -0.388 3.723 3.960 0.252 0.000 0.263 114 G HA3 -0.388 3.723 3.960 0.252 0.000 0.263 114 G C 0.241 175.119 174.900 -0.036 0.000 1.012 114 G CA 0.903 45.985 45.100 -0.030 0.000 0.749 114 G HN 0.560 nan 8.290 nan 0.000 0.512 115 K N -1.157 119.207 120.400 -0.060 0.000 2.443 115 K HA 0.839 5.311 4.320 0.252 0.000 0.251 115 K C -0.461 176.080 176.600 -0.098 0.000 0.972 115 K CA -0.904 55.347 56.287 -0.059 0.000 0.833 115 K CB 2.133 34.607 32.500 -0.044 0.000 1.317 115 K HN 0.098 nan 8.250 nan 0.000 0.441 116 L N 2.377 123.549 121.223 -0.085 0.000 2.455 116 L HA 0.496 4.987 4.340 0.252 0.000 0.264 116 L C -2.501 174.327 176.870 -0.069 0.000 0.968 116 L CA -2.114 52.658 54.840 -0.114 0.000 0.827 116 L CB 2.589 44.585 42.059 -0.104 0.000 1.317 116 L HN 0.455 nan 8.230 nan 0.000 0.407 117 P HA 0.114 nan 4.420 nan 0.000 0.277 117 P C -0.986 176.298 177.300 -0.026 0.000 1.240 117 P CA -0.400 62.674 63.100 -0.043 0.000 0.798 117 P CB 0.809 32.481 31.700 -0.046 0.000 0.979 118 E N 0.795 120.988 120.200 -0.011 0.000 2.220 118 E HA 0.260 4.761 4.350 0.252 0.000 0.272 118 E C -0.116 176.484 176.600 -0.001 0.000 1.099 118 E CA -0.031 56.370 56.400 0.001 0.000 0.907 118 E CB 0.415 30.120 29.700 0.009 0.000 1.022 118 E HN 0.260 nan 8.360 nan 0.000 0.428 119 V N 0.566 120.478 119.914 -0.003 0.000 3.147 119 V HA 0.590 4.861 4.120 0.252 0.000 0.306 119 V C -0.672 175.413 176.094 -0.014 0.000 1.209 119 V CA -1.112 61.185 62.300 -0.005 0.000 1.023 119 V CB 2.194 34.008 31.823 -0.015 0.000 1.059 119 V HN 0.643 nan 8.190 nan 0.000 0.435 120 E N 1.530 121.731 120.200 0.001 0.000 2.278 120 E HA 0.749 5.250 4.350 0.252 0.000 0.272 120 E C -2.016 174.598 176.600 0.024 0.000 0.890 120 E CA -0.706 55.691 56.400 -0.006 0.000 0.770 120 E CB 2.374 32.131 29.700 0.095 0.000 1.212 120 E HN 0.820 nan 8.360 nan 0.000 0.415 121 I N 3.841 124.403 120.570 -0.015 0.000 2.533 121 I HA 0.368 4.689 4.170 0.252 0.000 0.290 121 I C -0.872 175.293 176.117 0.080 0.000 1.056 121 I CA -0.837 60.484 61.300 0.036 0.000 1.057 121 I CB 2.102 40.142 38.000 0.066 0.000 1.240 121 I HN 0.381 nan 8.210 nan 0.000 0.423 122 K N 4.462 124.901 120.400 0.066 0.000 2.358 122 K HA 0.579 5.050 4.320 0.252 0.000 0.260 122 K C -1.432 175.093 176.600 -0.125 0.000 0.956 122 K CA -0.772 55.545 56.287 0.051 0.000 0.834 122 K CB 2.125 34.711 32.500 0.143 0.000 1.102 122 K HN 0.350 nan 8.250 nan 0.000 0.431 123 D N 1.702 121.905 120.400 -0.328 0.000 2.596 123 D HA 0.519 5.310 4.640 0.252 0.000 0.234 123 D C -1.640 174.510 176.300 -0.250 0.000 1.181 123 D CA -0.230 53.502 54.000 -0.447 0.000 0.856 123 D CB 1.372 41.795 40.800 -0.628 0.000 1.498 123 D HN 0.432 nan 8.370 nan 0.000 0.446 124 Y N -1.910 118.211 120.300 -0.298 0.000 2.810 124 Y HA 0.537 5.238 4.550 0.252 0.000 0.355 124 Y C -3.179 171.939 175.900 -1.304 0.000 1.211 124 Y CA -1.681 56.089 58.100 -0.549 0.000 1.112 124 Y CB 0.594 38.775 38.460 -0.465 0.000 1.383 124 Y HN 0.066 nan 8.280 nan 0.000 0.458 125 P HA 0.358 nan 4.420 nan 0.000 0.296 125 P C -0.393 176.575 177.300 -0.553 0.000 1.301 125 P CA -0.508 61.758 63.100 -1.389 0.000 0.862 125 P CB 2.267 33.368 31.700 -0.999 0.000 1.046 126 S N 0.396 115.807 115.700 -0.481 0.000 2.489 126 S HA 0.078 4.699 4.470 0.252 0.000 0.228 126 S C 0.890 175.377 174.600 -0.188 0.000 0.995 126 S CA 0.333 58.384 58.200 -0.248 0.000 0.934 126 S CB -0.020 63.027 63.200 -0.256 0.000 0.771 126 S HN 0.326 nan 8.310 nan 0.000 0.522 127 V N 1.800 121.587 119.914 -0.211 0.000 2.540 127 V HA 0.412 4.683 4.120 0.252 0.000 0.302 127 V C 0.891 176.893 176.094 -0.153 0.000 1.035 127 V CA -0.826 61.388 62.300 -0.144 0.000 0.873 127 V CB 1.983 33.739 31.823 -0.111 0.000 0.992 127 V HN 0.001 nan 8.190 nan 0.000 0.428 128 R N 3.719 124.102 120.500 -0.195 0.000 2.062 128 R HA -0.028 4.463 4.340 0.252 0.000 0.231 128 R C -0.120 175.906 176.300 -0.457 0.000 1.136 128 R CA 1.700 57.575 56.100 -0.375 0.000 0.948 128 R CB -0.208 29.781 30.300 -0.519 0.000 0.845 128 R HN 0.585 nan 8.270 nan 0.000 0.430 129 Y N 0.179 120.470 120.300 -0.014 0.000 2.341 129 Y HA 0.535 5.232 4.550 0.245 0.000 0.337 129 Y C -0.334 175.553 175.900 -0.020 0.000 1.014 129 Y CA -0.833 57.266 58.100 -0.002 0.000 1.111 129 Y CB 1.605 40.048 38.460 -0.028 0.000 1.194 129 Y HN -0.085 nan 8.280 nan 0.000 0.462 130 R N 1.879 122.512 120.500 0.222 0.000 2.515 130 R HA 0.744 5.235 4.340 0.252 0.000 0.291 130 R C -0.216 176.171 176.300 0.145 0.000 1.046 130 R CA -0.689 55.516 56.100 0.175 0.000 0.914 130 R CB 2.095 32.493 30.300 0.163 0.000 1.191 130 R HN 0.926 nan 8.270 nan 0.000 0.435 131 G N 0.871 109.734 108.800 0.105 0.000 2.566 131 G HA2 0.230 4.341 3.960 0.252 0.000 0.138 131 G HA3 0.230 4.341 3.960 0.252 0.000 0.138 131 G C -1.743 173.127 174.900 -0.050 0.000 1.133 131 G CA -0.455 44.627 45.100 -0.030 0.000 1.037 131 G HN 0.291 nan 8.290 nan 0.000 0.491 132 V N 0.384 120.222 119.914 -0.126 0.000 2.540 132 V HA 0.668 4.939 4.120 0.252 0.000 0.302 132 V C -0.406 175.626 176.094 -0.104 0.000 1.035 132 V CA -0.740 61.525 62.300 -0.058 0.000 0.873 132 V CB 1.518 33.367 31.823 0.043 0.000 0.992 132 V HN 0.977 nan 8.190 nan 0.000 0.428 133 V N 4.808 124.546 119.914 -0.293 0.000 2.311 133 V HA 0.401 4.672 4.120 0.252 0.000 0.275 133 V C 0.418 176.145 176.094 -0.611 0.000 1.022 133 V CA -0.285 61.690 62.300 -0.541 0.000 0.830 133 V CB 1.265 32.556 31.823 -0.887 0.000 1.012 133 V HN 1.030 nan 8.190 nan 0.000 0.452 134 E N 5.095 124.891 120.200 -0.672 0.000 1.795 134 E HA 0.323 4.824 4.350 0.252 0.000 0.261 134 E C 0.777 176.743 176.600 -1.056 0.000 1.238 134 E CA 0.460 56.298 56.400 -0.936 0.000 1.001 134 E CB 0.077 29.161 29.700 -1.028 0.000 1.065 134 E HN 0.900 nan 8.360 nan 0.000 0.418 135 G N 4.571 112.824 108.800 -0.911 0.000 4.424 135 G HA2 0.117 4.228 3.960 0.252 0.000 0.287 135 G HA3 0.117 4.228 3.960 0.252 0.000 0.287 135 G C -0.300 174.300 174.900 -0.500 0.000 1.023 135 G CA -0.478 44.196 45.100 -0.710 0.000 0.790 135 G HN 0.435 nan 8.290 nan 0.000 0.468 136 F N -0.625 119.088 119.950 -0.393 0.000 2.370 136 F HA 0.764 5.425 4.527 0.223 0.000 0.324 136 F C -0.071 175.516 175.800 -0.354 0.000 1.116 136 F CA -2.498 55.334 58.000 -0.281 0.000 1.123 136 F CB 0.332 39.201 39.000 -0.218 0.000 1.238 136 F HN -0.005 nan 8.300 nan 0.000 0.536 137 Y N 0.861 121.224 120.300 0.104 0.000 2.336 137 Y HA 0.505 5.206 4.550 0.252 0.000 0.331 137 Y C 0.939 176.960 175.900 0.202 0.000 1.211 137 Y CA 0.554 58.691 58.100 0.062 0.000 1.346 137 Y CB 0.706 39.139 38.460 -0.044 0.000 1.271 137 Y HN 1.106 nan 8.280 nan 0.000 0.538 138 G N 0.439 109.425 108.800 0.311 0.000 2.462 138 G HA2 -0.129 3.983 3.960 0.252 0.000 0.685 138 G HA3 -0.129 3.983 3.960 0.252 0.000 0.685 138 G C -0.915 174.150 174.900 0.275 0.000 1.295 138 G CA -1.101 44.160 45.100 0.270 0.000 0.941 138 G HN 0.554 nan 8.290 nan 0.000 0.554 139 T N 3.486 118.173 114.554 0.222 0.000 2.778 139 T HA 0.389 4.890 4.350 0.252 0.000 0.282 139 T C -1.814 173.073 174.700 0.313 0.000 0.983 139 T CA 0.527 62.758 62.100 0.217 0.000 1.193 139 T CB 0.466 69.438 68.868 0.173 0.000 0.938 139 T HN 0.493 nan 8.240 nan 0.000 0.523 140 P HA 0.031 nan 4.420 nan 0.000 0.267 140 P C -0.144 177.366 177.300 0.350 0.000 1.200 140 P CA -0.558 62.637 63.100 0.158 0.000 0.772 140 P CB 0.384 32.111 31.700 0.046 0.000 0.855 141 W N 2.062 123.489 121.300 0.213 0.000 2.295 141 W HA 0.046 4.797 4.660 0.152 0.000 0.335 141 W C 0.980 177.591 176.519 0.153 0.000 1.351 141 W CA -0.265 57.187 57.345 0.179 0.000 1.273 141 W CB -0.967 28.598 29.460 0.175 0.000 1.214 141 W HN 0.360 nan 8.180 nan 0.000 0.563 142 S N 1.724 117.616 115.700 0.320 0.000 2.569 142 S HA -0.152 4.469 4.470 0.252 0.000 0.274 142 S C 1.206 175.950 174.600 0.240 0.000 1.353 142 S CA 0.306 58.648 58.200 0.236 0.000 1.023 142 S CB 0.652 63.937 63.200 0.143 0.000 0.876 142 S HN 0.573 nan 8.310 nan 0.000 0.540 143 H N 1.401 120.554 119.070 0.139 0.000 2.321 143 H HA -0.121 4.588 4.556 0.255 0.000 0.295 143 H C 2.125 177.486 175.328 0.055 0.000 1.102 143 H CA 2.686 58.799 56.048 0.108 0.000 1.266 143 H CB -0.114 29.691 29.762 0.071 0.000 1.363 143 H HN 0.638 nan 8.280 nan 0.000 0.492 144 Q N -0.521 119.277 119.800 -0.003 0.000 2.172 144 Q HA -0.000 4.491 4.340 0.252 0.000 0.200 144 Q C 2.533 178.441 176.000 -0.153 0.000 0.964 144 Q CA 1.061 56.807 55.803 -0.096 0.000 0.855 144 Q CB -0.366 28.356 28.738 -0.028 0.000 0.918 144 Q HN 0.607 nan 8.270 nan 0.000 0.444 145 A N 0.988 123.732 122.820 -0.128 0.000 1.969 145 A HA -0.147 4.324 4.320 0.252 0.000 0.218 145 A C 2.136 179.556 177.584 -0.273 0.000 1.169 145 A CA 1.019 52.912 52.037 -0.239 0.000 0.635 145 A CB -0.297 18.535 19.000 -0.280 0.000 0.810 145 A HN 0.209 nan 8.150 nan 0.000 0.445 146 R N -0.635 119.785 120.500 -0.134 0.000 2.115 146 R HA 0.077 4.568 4.340 0.252 0.000 0.226 146 R C 1.869 178.010 176.300 -0.264 0.000 1.100 146 R CA 1.081 57.120 56.100 -0.102 0.000 0.980 146 R CB -0.366 29.988 30.300 0.089 0.000 0.875 146 R HN 0.487 nan 8.270 nan 0.000 0.445 147 L N -0.191 120.853 121.223 -0.299 0.000 2.141 147 L HA -0.125 4.366 4.340 0.252 0.000 0.209 147 L C 2.510 179.231 176.870 -0.248 0.000 1.094 147 L CA 0.968 55.643 54.840 -0.276 0.000 0.763 147 L CB -0.313 41.583 42.059 -0.272 0.000 0.908 147 L HN 0.199 nan 8.230 nan 0.000 0.437 148 S N -1.036 114.505 115.700 -0.264 0.000 2.395 148 S HA -0.138 4.483 4.470 0.252 0.000 0.225 148 S C 2.002 176.415 174.600 -0.312 0.000 1.027 148 S CA 0.691 58.741 58.200 -0.250 0.000 0.965 148 S CB 0.047 63.090 63.200 -0.262 0.000 0.812 148 S HN 0.351 nan 8.310 nan 0.000 0.482 149 Q N 0.976 120.509 119.800 -0.446 0.000 2.030 149 Q HA -0.054 4.438 4.340 0.252 0.000 0.204 149 Q C 2.307 177.682 176.000 -1.041 0.000 0.986 149 Q CA 1.420 56.819 55.803 -0.674 0.000 0.843 149 Q CB -0.739 27.634 28.738 -0.608 0.000 0.904 149 Q HN 0.552 nan 8.270 nan 0.000 0.420 150 L N 0.480 121.240 121.223 -0.771 0.000 2.131 150 L HA -0.199 4.292 4.340 0.252 0.000 0.210 150 L C 2.287 179.022 176.870 -0.225 0.000 1.092 150 L CA 1.247 55.760 54.840 -0.545 0.000 0.759 150 L CB -0.286 41.612 42.059 -0.268 0.000 0.903 150 L HN 0.122 nan 8.230 nan 0.000 0.435 151 K N -0.902 119.405 120.400 -0.154 0.000 2.167 151 K HA -0.104 4.367 4.320 0.252 0.000 0.203 151 K C 1.951 178.594 176.600 0.072 0.000 1.052 151 K CA 0.924 57.202 56.287 -0.014 0.000 0.956 151 K CB -0.180 32.313 32.500 -0.012 0.000 0.735 151 K HN 0.037 nan 8.250 nan 0.000 0.451 152 F N 0.551 120.422 119.950 -0.131 0.000 2.216 152 F HA -0.212 4.437 4.527 0.202 0.000 0.300 152 F C 1.533 177.444 175.800 0.186 0.000 1.085 152 F CA 1.320 59.323 58.000 0.004 0.000 1.326 152 F CB 0.024 39.016 39.000 -0.013 0.000 1.027 152 F HN -0.006 nan 8.300 nan 0.000 0.497 153 Y N 0.059 120.458 120.300 0.166 0.000 2.133 153 Y HA 0.022 4.734 4.550 0.270 0.000 0.287 153 Y C 2.791 178.721 175.900 0.051 0.000 1.134 153 Y CA 0.579 58.735 58.100 0.093 0.000 1.133 153 Y CB -1.666 36.886 38.460 0.153 0.000 0.987 153 Y HN 0.053 nan 8.280 nan 0.000 0.502 154 G N 0.274 109.245 108.800 0.285 0.000 2.469 154 G HA2 -0.291 3.820 3.960 0.252 0.000 0.219 154 G HA3 -0.291 3.820 3.960 0.252 0.000 0.219 154 G C 1.734 176.731 174.900 0.162 0.000 1.150 154 G CA 1.120 46.416 45.100 0.326 0.000 0.763 154 G HN 0.354 nan 8.290 nan 0.000 0.561 155 K N 0.169 120.573 120.400 0.008 0.000 2.209 155 K HA -0.011 4.460 4.320 0.252 0.000 0.204 155 K C 1.497 177.934 176.600 -0.271 0.000 1.048 155 K CA 0.924 57.130 56.287 -0.135 0.000 0.940 155 K CB -0.003 32.417 32.500 -0.133 0.000 0.729 155 K HN 0.216 nan 8.250 nan 0.000 0.451 156 N N 0.422 118.940 118.700 -0.304 0.000 2.203 156 N HA 0.056 4.947 4.740 0.252 0.000 0.207 156 N C -0.601 174.650 175.510 -0.432 0.000 1.130 156 N CA 0.199 52.986 53.050 -0.439 0.000 0.861 156 N CB 0.824 38.991 38.487 -0.533 0.000 1.005 156 N HN 0.068 nan 8.380 nan 0.000 0.507 157 K N -0.073 120.090 120.400 -0.395 0.000 3.339 157 K HA -0.150 4.321 4.320 0.252 0.000 0.299 157 K C -0.301 176.167 176.600 -0.221 0.000 1.270 157 K CA 0.518 56.366 56.287 -0.731 0.000 0.875 157 K CB -1.552 30.159 32.500 -1.314 0.000 1.298 157 K HN 0.252 nan 8.250 nan 0.000 0.485 158 M N 1.558 121.150 119.600 -0.013 0.000 2.211 158 M HA 0.060 4.691 4.480 0.252 0.000 0.356 158 M C 1.135 177.583 176.300 0.247 0.000 1.216 158 M CA 0.104 55.462 55.300 0.097 0.000 1.134 158 M CB 0.526 33.117 32.600 -0.016 0.000 1.564 158 M HN 0.191 nan 8.290 nan 0.000 0.463 159 N N 0.340 119.210 118.700 0.283 0.000 2.200 159 N HA 0.115 5.006 4.740 0.252 0.000 0.224 159 N C -1.011 174.689 175.510 0.317 0.000 1.179 159 N CA -0.302 52.960 53.050 0.354 0.000 0.877 159 N CB 0.707 39.447 38.487 0.421 0.000 1.072 159 N HN 0.385 nan 8.380 nan 0.000 0.519 160 T N 0.657 115.365 114.554 0.257 0.000 2.928 160 T HA 0.211 4.712 4.350 0.252 0.000 0.296 160 T C -2.154 172.671 174.700 0.209 0.000 1.000 160 T CA -0.445 61.791 62.100 0.226 0.000 0.989 160 T CB 1.327 70.338 68.868 0.239 0.000 1.005 160 T HN 0.156 nan 8.240 nan 0.000 0.442 161 Y N 4.379 124.716 120.300 0.061 0.000 2.345 161 Y HA 0.619 5.304 4.550 0.226 0.000 0.331 161 Y C -1.040 174.744 175.900 -0.194 0.000 0.959 161 Y CA -1.741 56.361 58.100 0.003 0.000 1.204 161 Y CB 0.465 39.008 38.460 0.138 0.000 1.135 161 Y HN 0.597 nan 8.280 nan 0.000 0.477 162 I N 8.028 128.271 120.570 -0.545 0.000 2.291 162 I HA 0.105 4.426 4.170 0.252 0.000 0.290 162 I C -0.834 174.685 176.117 -0.996 0.000 1.050 162 I CA -0.831 60.067 61.300 -0.670 0.000 1.245 162 I CB 0.369 38.147 38.000 -0.371 0.000 1.405 162 I HN 0.606 nan 8.210 nan 0.000 0.478 163 Y N 6.127 125.648 120.300 -1.299 0.000 2.531 163 Y HA 0.434 5.138 4.550 0.256 0.000 0.347 163 Y C 0.800 176.181 175.900 -0.865 0.000 1.024 163 Y CA -0.074 57.388 58.100 -1.063 0.000 1.306 163 Y CB 0.665 38.659 38.460 -0.776 0.000 1.149 163 Y HN 0.603 nan 8.280 nan 0.000 0.527 164 G N 7.605 115.713 108.800 -1.153 0.000 4.775 164 G HA2 0.124 4.235 3.960 0.252 0.000 0.222 164 G HA3 0.124 4.235 3.960 0.252 0.000 0.222 164 G C -3.373 170.740 174.900 -1.312 0.000 0.974 164 G CA -0.824 43.469 45.100 -1.345 0.000 0.614 164 G HN 0.427 nan 8.290 nan 0.000 0.427 165 P HA 0.186 nan 4.420 nan 0.000 0.276 165 P C 0.792 177.708 177.300 -0.639 0.000 1.253 165 P CA -0.215 62.285 63.100 -1.000 0.000 0.766 165 P CB 1.961 33.139 31.700 -0.870 0.000 0.845 166 K N 1.998 122.033 120.400 -0.608 0.000 2.160 166 K HA -0.138 4.333 4.320 0.252 0.000 0.206 166 K C 0.585 177.078 176.600 -0.178 0.000 1.047 166 K CA 1.496 57.507 56.287 -0.460 0.000 0.930 166 K CB -0.326 31.561 32.500 -1.022 0.000 0.720 166 K HN 0.489 nan 8.250 nan 0.000 0.450 167 D N 0.947 121.259 120.400 -0.147 0.000 2.328 167 D HA -0.038 4.753 4.640 0.252 0.000 0.221 167 D C -0.053 176.285 176.300 0.064 0.000 1.072 167 D CA 0.126 54.134 54.000 0.013 0.000 0.850 167 D CB -0.022 40.823 40.800 0.074 0.000 0.922 167 D HN 0.081 nan 8.370 nan 0.000 0.516 168 D N 1.261 121.703 120.400 0.070 0.000 2.343 168 D HA 0.039 4.830 4.640 0.252 0.000 0.255 168 D C -1.475 174.954 176.300 0.215 0.000 1.187 168 D CA -1.844 52.291 54.000 0.226 0.000 0.875 168 D CB 1.855 42.856 40.800 0.335 0.000 1.136 168 D HN -0.012 nan 8.370 nan 0.000 0.469 169 P HA -0.059 nan 4.420 nan 0.000 0.235 169 P C 0.681 177.847 177.300 -0.224 0.000 1.177 169 P CA 0.522 63.578 63.100 -0.075 0.000 0.785 169 P CB 0.139 31.718 31.700 -0.203 0.000 0.885 170 Y N -1.089 119.268 120.300 0.096 0.000 2.519 170 Y HA -0.037 4.663 4.550 0.250 0.000 0.287 170 Y C 2.749 178.818 175.900 0.281 0.000 1.128 170 Y CA 0.900 58.961 58.100 -0.065 0.000 1.282 170 Y CB -0.945 37.008 38.460 -0.845 0.000 1.027 170 Y HN 0.127 nan 8.280 nan 0.000 0.551 171 H N -1.448 117.861 119.070 0.398 0.000 2.431 171 H HA 0.173 4.884 4.556 0.258 0.000 0.295 171 H C 1.216 176.653 175.328 0.182 0.000 1.038 171 H CA 0.929 57.152 56.048 0.292 0.000 1.360 171 H CB 0.333 30.191 29.762 0.159 0.000 1.433 171 H HN 0.068 nan 8.280 nan 0.000 0.536 172 S N -1.188 114.552 115.700 0.066 0.000 2.837 172 S HA 0.747 5.368 4.470 0.252 0.000 0.314 172 S C -0.843 173.902 174.600 0.240 0.000 1.098 172 S CA -0.449 57.796 58.200 0.075 0.000 0.903 172 S CB 0.744 64.017 63.200 0.122 0.000 1.310 172 S HN 0.557 nan 8.310 nan 0.000 0.581 173 A N 1.710 124.687 122.820 0.262 0.000 2.354 173 A HA 0.586 5.057 4.320 0.252 0.000 0.269 173 A C -1.859 175.770 177.584 0.075 0.000 1.109 173 A CA -1.078 51.102 52.037 0.237 0.000 0.800 173 A CB -0.156 18.972 19.000 0.213 0.000 1.045 173 A HN 0.697 nan 8.150 nan 0.000 0.489 174 P HA 0.091 nan 4.420 nan 0.000 0.264 174 P C -0.017 177.117 177.300 -0.278 0.000 1.259 174 P CA 0.171 63.202 63.100 -0.115 0.000 0.841 174 P CB 0.321 31.936 31.700 -0.142 0.000 1.232 175 N N 0.701 119.258 118.700 -0.239 0.000 2.413 175 N HA -0.017 4.874 4.740 0.252 0.000 0.207 175 N C 1.311 176.717 175.510 -0.175 0.000 1.206 175 N CA -0.001 52.852 53.050 -0.327 0.000 0.832 175 N CB -0.736 37.422 38.487 -0.548 0.000 1.037 175 N HN 0.499 nan 8.380 nan 0.000 0.467 176 W N 0.441 121.687 121.300 -0.089 0.000 2.421 176 W HA -0.036 4.776 4.660 0.253 0.000 0.270 176 W C 0.819 177.349 176.519 0.018 0.000 1.233 176 W CA -0.033 57.311 57.345 -0.001 0.000 1.226 176 W CB -0.585 28.842 29.460 -0.055 0.000 1.121 176 W HN 0.055 nan 8.180 nan 0.000 0.579 177 R N 0.291 120.498 120.500 -0.488 0.000 2.235 177 R HA 0.012 4.503 4.340 0.252 0.000 0.213 177 R C 0.178 176.389 176.300 -0.147 0.000 1.059 177 R CA 0.388 56.214 56.100 -0.458 0.000 0.997 177 R CB -0.347 29.476 30.300 -0.795 0.000 0.884 177 R HN 0.021 nan 8.270 nan 0.000 0.462 178 L N 1.743 122.927 121.223 -0.065 0.000 2.307 178 L HA 0.316 4.807 4.340 0.252 0.000 0.282 178 L C -2.142 174.784 176.870 0.094 0.000 1.051 178 L CA -2.555 52.307 54.840 0.037 0.000 0.804 178 L CB 0.823 42.949 42.059 0.112 0.000 1.197 178 L HN -0.193 nan 8.230 nan 0.000 0.431 179 P HA 0.028 nan 4.420 nan 0.000 0.269 179 P C -0.756 176.418 177.300 -0.209 0.000 1.215 179 P CA -0.213 62.861 63.100 -0.044 0.000 0.780 179 P CB 0.153 31.839 31.700 -0.023 0.000 0.898 180 Y N 1.588 121.699 120.300 -0.314 0.000 2.757 180 Y HA 0.021 4.722 4.550 0.251 0.000 0.344 180 Y C -1.248 174.396 175.900 -0.427 0.000 1.263 180 Y CA -0.421 57.305 58.100 -0.623 0.000 1.493 180 Y CB -1.200 37.020 38.460 -0.400 0.000 1.342 180 Y HN 0.375 nan 8.280 nan 0.000 0.627 181 P HA 0.092 nan 4.420 nan 0.000 0.279 181 P C 0.095 177.349 177.300 -0.076 0.000 1.276 181 P CA -0.326 62.702 63.100 -0.121 0.000 0.801 181 P CB 0.828 32.481 31.700 -0.078 0.000 1.127 182 D N 0.221 120.587 120.400 -0.055 0.000 2.160 182 D HA -0.242 4.549 4.640 0.252 0.000 0.189 182 D C 1.672 177.928 176.300 -0.074 0.000 1.003 182 D CA 1.728 55.694 54.000 -0.057 0.000 0.846 182 D CB -0.374 40.401 40.800 -0.041 0.000 0.949 182 D HN 0.494 nan 8.370 nan 0.000 0.446 183 K N 0.743 121.105 120.400 -0.062 0.000 2.001 183 K HA -0.243 4.228 4.320 0.252 0.000 0.214 183 K C 1.999 178.530 176.600 -0.115 0.000 1.050 183 K CA 1.760 58.001 56.287 -0.077 0.000 0.934 183 K CB -0.044 32.429 32.500 -0.046 0.000 0.718 183 K HN -0.067 nan 8.250 nan 0.000 0.443 184 E N 0.088 120.234 120.200 -0.091 0.000 2.153 184 E HA -0.130 4.371 4.350 0.252 0.000 0.194 184 E C 1.737 178.181 176.600 -0.260 0.000 0.988 184 E CA 1.266 57.589 56.400 -0.129 0.000 0.811 184 E CB -0.148 29.551 29.700 -0.001 0.000 0.746 184 E HN 0.486 nan 8.360 nan 0.000 0.466 185 A N 0.881 123.577 122.820 -0.206 0.000 1.872 185 A HA 0.001 4.472 4.320 0.252 0.000 0.214 185 A C 2.368 179.819 177.584 -0.221 0.000 1.187 185 A CA 1.547 53.442 52.037 -0.237 0.000 0.614 185 A CB -0.823 18.097 19.000 -0.134 0.000 0.826 185 A HN 0.287 nan 8.150 nan 0.000 0.442 186 A N -0.683 122.035 122.820 -0.171 0.000 1.978 186 A HA -0.228 4.243 4.320 0.252 0.000 0.220 186 A C 2.120 179.592 177.584 -0.187 0.000 1.170 186 A CA 1.781 53.726 52.037 -0.155 0.000 0.636 186 A CB -0.519 18.409 19.000 -0.120 0.000 0.810 186 A HN 0.678 nan 8.150 nan 0.000 0.448 187 Q N -0.548 119.096 119.800 -0.260 0.000 2.016 187 Q HA -0.056 4.435 4.340 0.252 0.000 0.200 187 Q C 2.112 178.034 176.000 -0.130 0.000 0.978 187 Q CA 1.387 56.971 55.803 -0.366 0.000 0.833 187 Q CB -0.331 28.010 28.738 -0.661 0.000 0.895 187 Q HN 0.675 nan 8.270 nan 0.000 0.427 188 L N 0.702 121.781 121.223 -0.240 0.000 2.021 188 L HA -0.319 4.172 4.340 0.252 0.000 0.215 188 L C 2.691 179.342 176.870 -0.366 0.000 1.074 188 L CA 1.585 56.219 54.840 -0.344 0.000 0.760 188 L CB -0.554 41.161 42.059 -0.573 0.000 0.889 188 L HN 0.360 nan 8.230 nan 0.000 0.433 189 Q N 0.044 119.667 119.800 -0.295 0.000 2.014 189 Q HA -0.319 4.172 4.340 0.252 0.000 0.207 189 Q C 2.221 178.115 176.000 -0.176 0.000 0.993 189 Q CA 2.287 57.945 55.803 -0.242 0.000 0.850 189 Q CB -0.135 28.497 28.738 -0.178 0.000 0.916 189 Q HN 0.455 nan 8.270 nan 0.000 0.417 190 E N -0.155 119.985 120.200 -0.100 0.000 2.097 190 E HA -0.237 4.264 4.350 0.252 0.000 0.196 190 E C 2.066 178.646 176.600 -0.032 0.000 1.000 190 E CA 1.332 57.714 56.400 -0.029 0.000 0.804 190 E CB -0.137 29.605 29.700 0.070 0.000 0.740 190 E HN 0.401 nan 8.360 nan 0.000 0.454 191 L N 0.023 121.234 121.223 -0.019 0.000 1.994 191 L HA -0.201 4.291 4.340 0.252 0.000 0.208 191 L C 2.590 179.417 176.870 -0.072 0.000 1.071 191 L CA 0.924 55.762 54.840 -0.003 0.000 0.745 191 L CB -0.526 41.610 42.059 0.128 0.000 0.892 191 L HN 0.119 nan 8.230 nan 0.000 0.431 192 V N 0.390 120.117 119.914 -0.311 0.000 2.278 192 V HA -0.376 3.895 4.120 0.252 0.000 0.251 192 V C 2.772 178.796 176.094 -0.117 0.000 1.062 192 V CA 2.061 64.191 62.300 -0.284 0.000 1.038 192 V CB -1.038 30.519 31.823 -0.443 0.000 0.646 192 V HN 0.533 nan 8.190 nan 0.000 0.447 193 A N -0.585 122.166 122.820 -0.115 0.000 1.933 193 A HA -0.142 4.329 4.320 0.252 0.000 0.218 193 A C 2.351 179.891 177.584 -0.074 0.000 1.175 193 A CA 2.007 53.996 52.037 -0.081 0.000 0.628 193 A CB -0.573 18.385 19.000 -0.071 0.000 0.814 193 A HN 0.372 nan 8.150 nan 0.000 0.444 194 V N -0.348 119.530 119.914 -0.061 0.000 2.453 194 V HA -0.170 4.101 4.120 0.252 0.000 0.247 194 V C 2.990 179.052 176.094 -0.054 0.000 1.048 194 V CA 1.637 63.898 62.300 -0.065 0.000 1.049 194 V CB -1.119 30.663 31.823 -0.068 0.000 0.672 194 V HN 0.610 nan 8.190 nan 0.000 0.457 195 A N 0.824 123.649 122.820 0.008 0.000 1.858 195 A HA -0.232 4.239 4.320 0.252 0.000 0.216 195 A C 2.082 179.672 177.584 0.010 0.000 1.190 195 A CA 2.053 54.138 52.037 0.080 0.000 0.617 195 A CB -0.778 18.371 19.000 0.248 0.000 0.827 195 A HN 0.568 nan 8.150 nan 0.000 0.443 196 N N 0.275 118.963 118.700 -0.019 0.000 2.060 196 N HA -0.203 4.688 4.740 0.252 0.000 0.195 196 N C 1.535 176.865 175.510 -0.300 0.000 1.028 196 N CA 1.844 54.856 53.050 -0.063 0.000 0.861 196 N CB -0.594 37.882 38.487 -0.018 0.000 1.029 196 N HN 0.692 nan 8.380 nan 0.000 0.428 197 E N -0.008 119.954 120.200 -0.397 0.000 2.268 197 E HA 0.006 4.507 4.350 0.252 0.000 0.195 197 E C 0.504 176.719 176.600 -0.641 0.000 0.995 197 E CA 0.449 56.398 56.400 -0.751 0.000 0.836 197 E CB 0.010 29.506 29.700 -0.340 0.000 0.763 197 E HN 0.383 nan 8.360 nan 0.000 0.491 198 N N 0.558 119.051 118.700 -0.344 0.000 2.214 198 N HA -0.017 4.874 4.740 0.252 0.000 0.214 198 N C -0.589 174.782 175.510 -0.233 0.000 1.132 198 N CA 0.171 53.111 53.050 -0.184 0.000 0.856 198 N CB 0.929 39.434 38.487 0.029 0.000 1.020 198 N HN -0.025 nan 8.380 nan 0.000 0.509 199 E N -0.016 119.987 120.200 -0.330 0.000 2.637 199 E HA -0.141 4.360 4.350 0.252 0.000 0.265 199 E C -0.702 175.946 176.600 0.081 0.000 1.073 199 E CA 0.391 56.691 56.400 -0.166 0.000 0.778 199 E CB -1.768 27.733 29.700 -0.333 0.000 1.362 199 E HN 0.087 nan 8.360 nan 0.000 0.413 200 V N 0.870 120.857 119.914 0.123 0.000 2.547 200 V HA 0.242 4.513 4.120 0.252 0.000 0.299 200 V C 0.478 176.710 176.094 0.229 0.000 1.040 200 V CA -0.658 61.785 62.300 0.238 0.000 0.913 200 V CB 1.900 33.908 31.823 0.309 0.000 0.992 200 V HN -0.053 nan 8.190 nan 0.000 0.449 201 D N 3.207 123.756 120.400 0.249 0.000 2.316 201 D HA 0.215 5.006 4.640 0.252 0.000 0.245 201 D C -0.386 176.065 176.300 0.253 0.000 1.171 201 D CA 0.031 54.160 54.000 0.216 0.000 0.856 201 D CB 0.891 41.801 40.800 0.183 0.000 1.090 201 D HN 0.407 nan 8.370 nan 0.000 0.476 202 F N 3.315 123.336 119.950 0.118 0.000 2.471 202 F HA 0.148 4.834 4.527 0.265 0.000 0.365 202 F C -0.184 175.609 175.800 -0.013 0.000 1.095 202 F CA -0.406 57.677 58.000 0.139 0.000 1.174 202 F CB 0.500 39.572 39.000 0.120 0.000 1.105 202 F HN 0.009 nan 8.300 nan 0.000 0.535 203 V N 7.391 127.173 119.914 -0.221 0.000 2.318 203 V HA 0.023 4.294 4.120 0.252 0.000 0.271 203 V C -0.626 175.296 176.094 -0.288 0.000 1.030 203 V CA -0.813 61.354 62.300 -0.222 0.000 0.844 203 V CB 0.434 32.119 31.823 -0.231 0.000 1.015 203 V HN 0.778 nan 8.190 nan 0.000 0.460 204 W N 5.472 126.618 121.300 -0.258 0.000 2.345 204 W HA 0.619 5.432 4.660 0.255 0.000 0.308 204 W C 0.338 176.798 176.519 -0.098 0.000 1.273 204 W CA -0.224 57.067 57.345 -0.090 0.000 1.243 204 W CB 0.750 30.243 29.460 0.055 0.000 1.260 204 W HN 0.675 nan 8.180 nan 0.000 0.509 205 A N 7.210 129.460 122.820 -0.951 0.000 2.282 205 A HA 0.770 5.241 4.320 0.252 0.000 0.319 205 A C -1.358 175.585 177.584 -1.068 0.000 1.121 205 A CA -0.768 50.677 52.037 -0.987 0.000 0.836 205 A CB 1.026 19.181 19.000 -1.408 0.000 1.146 205 A HN 0.760 nan 8.150 nan 0.000 0.494 206 I N 0.175 120.313 120.570 -0.719 0.000 2.828 206 I HA 0.407 4.728 4.170 0.252 0.000 0.302 206 I C -1.063 174.642 176.117 -0.688 0.000 1.101 206 I CA -0.520 60.393 61.300 -0.644 0.000 1.031 206 I CB 1.990 39.855 38.000 -0.224 0.000 1.231 206 I HN 0.821 nan 8.210 nan 0.000 0.427 207 H N 7.705 126.213 119.070 -0.937 0.000 2.607 207 H HA 0.404 5.113 4.556 0.255 0.000 0.248 207 H C -2.543 172.326 175.328 -0.764 0.000 1.355 207 H CA -1.618 53.966 56.048 -0.772 0.000 1.524 207 H CB 1.649 30.945 29.762 -0.777 0.000 1.563 207 H HN 0.386 nan 8.280 nan 0.000 0.509 208 P HA 0.146 nan 4.420 nan 0.000 0.268 208 P C 1.506 178.332 177.300 -0.790 0.000 1.248 208 P CA 0.453 62.620 63.100 -1.556 0.000 0.851 208 P CB 0.581 31.103 31.700 -1.964 0.000 1.238 209 G N 1.123 109.532 108.800 -0.651 0.000 2.450 209 G HA2 -0.286 3.825 3.960 0.252 0.000 0.220 209 G HA3 -0.286 3.825 3.960 0.252 0.000 0.220 209 G C 1.676 176.504 174.900 -0.119 0.000 1.130 209 G CA 0.704 45.678 45.100 -0.209 0.000 0.760 209 G HN 0.241 nan 8.290 nan 0.000 0.557 210 Q N 1.105 120.830 119.800 -0.124 0.000 2.226 210 Q HA -0.073 4.418 4.340 0.252 0.000 0.204 210 Q C 1.365 177.371 176.000 0.010 0.000 0.975 210 Q CA 1.855 57.653 55.803 -0.009 0.000 0.866 210 Q CB -0.010 28.754 28.738 0.044 0.000 0.915 210 Q HN 0.652 nan 8.270 nan 0.000 0.440 211 D N -2.126 118.295 120.400 0.036 0.000 2.556 211 D HA 0.048 4.839 4.640 0.252 0.000 0.237 211 D C 0.095 176.416 176.300 0.036 0.000 1.296 211 D CA -0.447 53.581 54.000 0.048 0.000 0.807 211 D CB -0.797 40.054 40.800 0.084 0.000 1.084 211 D HN 0.306 nan 8.370 nan 0.000 0.510 212 I N 1.018 121.556 120.570 -0.054 0.000 2.710 212 I HA 0.070 4.391 4.170 0.252 0.000 0.286 212 I C -0.286 175.606 176.117 -0.374 0.000 1.181 212 I CA 0.109 61.306 61.300 -0.172 0.000 1.430 212 I CB 0.424 38.134 38.000 -0.483 0.000 1.367 212 I HN -0.284 nan 8.210 nan 0.000 0.577 213 K N 6.241 126.483 120.400 -0.263 0.000 2.130 213 K HA 0.265 4.736 4.320 0.252 0.000 0.268 213 K C -1.329 175.093 176.600 -0.296 0.000 0.983 213 K CA 0.050 56.181 56.287 -0.260 0.000 0.893 213 K CB 0.805 33.251 32.500 -0.091 0.000 1.066 213 K HN 0.501 nan 8.250 nan 0.000 0.450 214 W N 3.973 125.282 121.300 0.016 0.000 1.496 214 W HA 0.120 4.930 4.660 0.250 0.000 0.422 214 W C 0.076 176.581 176.519 -0.022 0.000 0.638 214 W CA -0.616 56.723 57.345 -0.010 0.000 2.105 214 W CB -0.463 28.985 29.460 -0.021 0.000 1.639 214 W HN 0.564 nan 8.180 nan 0.000 0.304 215 N N -1.251 117.520 118.700 0.119 0.000 2.701 215 N HA 0.372 5.263 4.740 0.252 0.000 0.290 215 N C 0.506 176.029 175.510 0.023 0.000 1.338 215 N CA -1.008 52.079 53.050 0.062 0.000 0.799 215 N CB 0.939 39.444 38.487 0.031 0.000 1.491 215 N HN -0.086 nan 8.380 nan 0.000 0.540 216 K N -0.409 119.989 120.400 -0.003 0.000 2.116 216 K HA -0.032 4.439 4.320 0.252 0.000 0.203 216 K C 1.352 177.937 176.600 -0.024 0.000 1.052 216 K CA 0.789 57.057 56.287 -0.032 0.000 0.952 216 K CB -0.022 32.463 32.500 -0.025 0.000 0.729 216 K HN 0.650 nan 8.250 nan 0.000 0.446 217 E N 1.311 121.502 120.200 -0.014 0.000 2.049 217 E HA -0.263 4.238 4.350 0.252 0.000 0.198 217 E C 1.313 177.906 176.600 -0.012 0.000 1.007 217 E CA 1.693 58.082 56.400 -0.018 0.000 0.809 217 E CB 0.081 29.765 29.700 -0.026 0.000 0.749 217 E HN 0.177 nan 8.360 nan 0.000 0.450 218 D N -0.355 120.048 120.400 0.006 0.000 2.144 218 D HA -0.126 4.665 4.640 0.252 0.000 0.200 218 D C 2.006 178.363 176.300 0.095 0.000 0.978 218 D CA 0.676 54.721 54.000 0.074 0.000 0.833 218 D CB -0.221 40.639 40.800 0.099 0.000 0.961 218 D HN 0.136 nan 8.370 nan 0.000 0.470 219 R N 0.768 121.276 120.500 0.015 0.000 2.082 219 R HA -0.154 4.337 4.340 0.252 0.000 0.234 219 R C 1.382 177.662 176.300 -0.034 0.000 1.136 219 R CA 1.898 57.972 56.100 -0.044 0.000 0.935 219 R CB -0.086 30.124 30.300 -0.150 0.000 0.842 219 R HN 0.067 nan 8.270 nan 0.000 0.430 220 D N 0.593 120.980 120.400 -0.021 0.000 2.149 220 D HA -0.166 4.625 4.640 0.252 0.000 0.198 220 D C 1.952 178.256 176.300 0.006 0.000 0.990 220 D CA 0.775 54.779 54.000 0.007 0.000 0.839 220 D CB -0.159 40.648 40.800 0.011 0.000 0.948 220 D HN 0.185 nan 8.370 nan 0.000 0.460 221 L N 0.796 122.029 121.223 0.016 0.000 2.046 221 L HA -0.097 4.394 4.340 0.252 0.000 0.208 221 L C 2.440 179.363 176.870 0.089 0.000 1.077 221 L CA 1.023 55.876 54.840 0.022 0.000 0.747 221 L CB -1.184 40.857 42.059 -0.030 0.000 0.896 221 L HN 0.087 nan 8.230 nan 0.000 0.432 222 L N -1.603 119.694 121.223 0.123 0.000 2.017 222 L HA -0.215 4.276 4.340 0.252 0.000 0.208 222 L C 2.356 179.057 176.870 -0.283 0.000 1.073 222 L CA 1.054 55.866 54.840 -0.047 0.000 0.745 222 L CB -0.165 41.744 42.059 -0.249 0.000 0.894 222 L HN 0.152 nan 8.230 nan 0.000 0.432 223 L N -0.185 120.907 121.223 -0.218 0.000 2.046 223 L HA -0.174 4.317 4.340 0.252 0.000 0.208 223 L C 2.862 179.648 176.870 -0.140 0.000 1.077 223 L CA 1.917 56.612 54.840 -0.242 0.000 0.747 223 L CB -1.794 40.217 42.059 -0.080 0.000 0.896 223 L HN 0.403 nan 8.230 nan 0.000 0.432 224 A N -0.113 122.681 122.820 -0.044 0.000 1.940 224 A HA -0.264 4.207 4.320 0.252 0.000 0.219 224 A C 2.359 179.962 177.584 0.033 0.000 1.176 224 A CA 2.013 54.052 52.037 0.004 0.000 0.631 224 A CB -0.376 18.631 19.000 0.011 0.000 0.814 224 A HN 0.283 nan 8.150 nan 0.000 0.446 225 K N -0.693 119.735 120.400 0.047 0.000 2.002 225 K HA -0.090 4.381 4.320 0.252 0.000 0.209 225 K C 1.543 178.278 176.600 0.224 0.000 1.048 225 K CA 1.479 57.838 56.287 0.120 0.000 0.930 225 K CB -0.674 31.951 32.500 0.208 0.000 0.714 225 K HN 0.286 nan 8.250 nan 0.000 0.438 226 F N 1.599 121.526 119.950 -0.037 0.000 2.120 226 F HA -0.155 4.523 4.527 0.252 0.000 0.300 226 F C 2.330 178.103 175.800 -0.044 0.000 1.095 226 F CA 1.700 59.609 58.000 -0.152 0.000 1.249 226 F CB -1.157 37.339 39.000 -0.839 0.000 0.995 226 F HN 0.286 nan 8.300 nan 0.000 0.480 227 E N 0.755 121.014 120.200 0.099 0.000 2.077 227 E HA -0.173 4.328 4.350 0.252 0.000 0.193 227 E C 2.061 178.817 176.600 0.260 0.000 0.989 227 E CA 1.471 58.012 56.400 0.235 0.000 0.800 227 E CB -0.158 29.627 29.700 0.140 0.000 0.746 227 E HN 0.131 nan 8.360 nan 0.000 0.452 228 K N -0.019 120.475 120.400 0.157 0.000 2.063 228 K HA -0.133 4.338 4.320 0.252 0.000 0.208 228 K C 2.033 178.678 176.600 0.074 0.000 1.048 228 K CA 1.494 57.838 56.287 0.095 0.000 0.928 228 K CB -0.388 32.134 32.500 0.036 0.000 0.713 228 K HN 0.306 nan 8.250 nan 0.000 0.442 229 M N -0.058 119.588 119.600 0.077 0.000 2.117 229 M HA -0.152 4.480 4.480 0.252 0.000 0.262 229 M C 2.263 178.650 176.300 0.145 0.000 1.065 229 M CA 1.380 56.674 55.300 -0.010 0.000 1.114 229 M CB -1.309 31.240 32.600 -0.085 0.000 1.361 229 M HN 0.109 nan 8.290 nan 0.000 0.408 230 Y N 1.828 122.315 120.300 0.311 0.000 2.165 230 Y HA -0.281 4.421 4.550 0.252 0.000 0.286 230 Y C 2.385 178.359 175.900 0.125 0.000 1.155 230 Y CA 1.990 60.283 58.100 0.322 0.000 1.164 230 Y CB -0.243 38.488 38.460 0.451 0.000 0.978 230 Y HN 0.356 nan 8.280 nan 0.000 0.513 231 Q N -0.191 119.757 119.800 0.246 0.000 2.291 231 Q HA -0.131 4.360 4.340 0.252 0.000 0.205 231 Q C 1.981 177.957 176.000 -0.039 0.000 0.970 231 Q CA 1.353 57.218 55.803 0.103 0.000 0.876 231 Q CB -0.120 28.687 28.738 0.114 0.000 0.935 231 Q HN 0.535 nan 8.270 nan 0.000 0.455 232 L N -1.221 119.948 121.223 -0.089 0.000 2.478 232 L HA 0.082 4.573 4.340 0.252 0.000 0.223 232 L C 1.254 177.983 176.870 -0.235 0.000 1.140 232 L CA 0.656 55.389 54.840 -0.178 0.000 0.842 232 L CB 0.062 41.973 42.059 -0.248 0.000 0.953 232 L HN 0.467 nan 8.230 nan 0.000 0.452 233 G N -0.731 107.916 108.800 -0.254 0.000 2.192 233 G HA2 -0.217 3.894 3.960 0.252 0.000 0.193 233 G HA3 -0.217 3.894 3.960 0.252 0.000 0.193 233 G C 0.249 174.964 174.900 -0.308 0.000 0.999 233 G CA -0.186 44.735 45.100 -0.298 0.000 0.659 233 G HN 0.010 nan 8.290 nan 0.000 0.503 234 V N 1.770 121.510 119.914 -0.290 0.000 2.617 234 V HA 0.268 4.539 4.120 0.252 0.000 0.304 234 V C 1.387 177.351 176.094 -0.217 0.000 1.040 234 V CA 0.564 62.701 62.300 -0.270 0.000 1.149 234 V CB 1.137 32.775 31.823 -0.308 0.000 0.914 234 V HN 0.359 nan 8.190 nan 0.000 0.487 235 R N 1.929 122.328 120.500 -0.170 0.000 2.549 235 R HA 0.344 4.835 4.340 0.252 0.000 0.344 235 R C -0.132 176.189 176.300 0.035 0.000 0.979 235 R CA -0.037 56.076 56.100 0.022 0.000 1.140 235 R CB 0.992 31.305 30.300 0.021 0.000 1.377 235 R HN 0.628 nan 8.270 nan 0.000 0.541 236 S N 0.148 115.690 115.700 -0.263 0.000 2.549 236 S HA 0.755 5.377 4.470 0.252 0.000 0.280 236 S C -1.242 173.063 174.600 -0.492 0.000 1.109 236 S CA -0.409 57.704 58.200 -0.145 0.000 0.905 236 S CB 1.824 64.993 63.200 -0.052 0.000 1.081 236 S HN 0.047 nan 8.310 nan 0.000 0.477 237 F N 0.642 120.561 119.950 -0.051 0.000 2.619 237 F HA 0.794 5.474 4.527 0.256 0.000 0.308 237 F C 0.080 175.789 175.800 -0.151 0.000 1.097 237 F CA -0.670 57.214 58.000 -0.195 0.000 0.953 237 F CB 1.885 40.582 39.000 -0.505 0.000 1.287 237 F HN 0.725 nan 8.300 nan 0.000 0.446 238 A N 0.962 123.771 122.820 -0.018 0.000 2.566 238 A HA 0.949 5.420 4.320 0.252 0.000 0.292 238 A C -1.982 175.582 177.584 -0.033 0.000 1.112 238 A CA -0.839 51.175 52.037 -0.039 0.000 0.707 238 A CB 1.885 20.769 19.000 -0.193 0.000 1.302 238 A HN 0.548 nan 8.150 nan 0.000 0.409 239 V N 1.070 120.996 119.914 0.019 0.000 2.525 239 V HA 0.550 4.821 4.120 0.252 0.000 0.299 239 V C -1.593 174.487 176.094 -0.023 0.000 1.034 239 V CA -0.402 61.823 62.300 -0.124 0.000 0.863 239 V CB 1.295 33.097 31.823 -0.035 0.000 0.999 239 V HN 0.663 nan 8.190 nan 0.000 0.423 240 F N 4.291 124.025 119.950 -0.360 0.000 2.444 240 F HA 0.622 5.298 4.527 0.247 0.000 0.342 240 F C 0.116 175.662 175.800 -0.422 0.000 1.121 240 F CA -1.742 56.174 58.000 -0.140 0.000 0.997 240 F CB 1.580 40.652 39.000 0.121 0.000 1.130 240 F HN 0.407 nan 8.300 nan 0.000 0.454 241 F N 0.897 120.973 119.950 0.210 0.000 2.772 241 F HA 0.148 4.827 4.527 0.252 0.000 0.302 241 F C 0.446 176.331 175.800 0.141 0.000 1.136 241 F CA -0.892 57.162 58.000 0.090 0.000 1.322 241 F CB -0.113 38.980 39.000 0.155 0.000 0.967 241 F HN 0.249 nan 8.300 nan 0.000 0.513 242 D N -0.925 119.645 120.400 0.283 0.000 2.302 242 D HA 0.093 4.884 4.640 0.252 0.000 0.248 242 D C 0.095 176.614 176.300 0.365 0.000 1.094 242 D CA -0.069 54.081 54.000 0.250 0.000 0.897 242 D CB 1.051 41.709 40.800 -0.237 0.000 1.200 242 D HN 0.016 nan 8.370 nan 0.000 0.429 243 D N -0.302 120.348 120.400 0.417 0.000 2.775 243 D HA -0.133 4.658 4.640 0.252 0.000 0.235 243 D C -0.227 176.247 176.300 0.291 0.000 1.120 243 D CA 0.636 54.868 54.000 0.385 0.000 0.708 243 D CB -1.464 39.551 40.800 0.358 0.000 1.084 243 D HN 0.675 nan 8.370 nan 0.000 0.434 244 I N -3.566 117.138 120.570 0.223 0.000 3.042 244 I HA 0.788 5.110 4.170 0.252 0.000 0.310 244 I C -0.005 176.170 176.117 0.096 0.000 1.117 244 I CA -0.812 60.575 61.300 0.145 0.000 1.003 244 I CB 2.560 40.629 38.000 0.115 0.000 1.228 244 I HN -0.038 nan 8.210 nan 0.000 0.443 245 S N 1.175 116.916 115.700 0.068 0.000 2.667 245 S HA 1.013 5.634 4.470 0.252 0.000 0.292 245 S C 0.001 174.632 174.600 0.052 0.000 1.126 245 S CA -0.234 57.992 58.200 0.042 0.000 0.881 245 S CB 1.327 64.537 63.200 0.016 0.000 1.132 245 S HN 2.108 nan 8.310 nan 0.000 0.492 246 G N 1.043 109.873 108.800 0.050 0.000 2.482 246 G HA2 -0.134 3.977 3.960 0.252 0.000 0.214 246 G HA3 -0.134 3.977 3.960 0.252 0.000 0.214 246 G C 0.164 175.129 174.900 0.108 0.000 1.271 246 G CA 0.162 45.299 45.100 0.062 0.000 0.944 246 G HN 0.631 nan 8.290 nan 0.000 0.568 247 E N 0.712 120.989 120.200 0.128 0.000 2.150 247 E HA -0.039 4.463 4.350 0.252 0.000 0.193 247 E C 2.645 179.512 176.600 0.445 0.000 0.985 247 E CA 1.590 58.145 56.400 0.258 0.000 0.814 247 E CB -0.846 28.982 29.700 0.212 0.000 0.752 247 E HN 0.891 nan 8.360 nan 0.000 0.466 248 G N 1.029 109.971 108.800 0.237 0.000 2.586 248 G HA2 -0.195 3.916 3.960 0.252 0.000 0.215 248 G HA3 -0.195 3.916 3.960 0.252 0.000 0.215 248 G C 1.465 176.596 174.900 0.384 0.000 1.128 248 G CA 1.394 46.669 45.100 0.290 0.000 0.774 248 G HN 0.367 nan 8.290 nan 0.000 0.543 249 T N -2.131 112.588 114.554 0.275 0.000 3.107 249 T HA 0.137 4.638 4.350 0.252 0.000 0.249 249 T C 0.874 175.698 174.700 0.206 0.000 1.096 249 T CA -0.531 61.691 62.100 0.204 0.000 1.012 249 T CB -0.004 68.936 68.868 0.120 0.000 0.977 249 T HN 0.137 nan 8.240 nan 0.000 0.527 250 N N 3.427 122.224 118.700 0.162 0.000 2.438 250 N HA 0.071 4.962 4.740 0.252 0.000 0.267 250 N C -1.422 173.973 175.510 -0.193 0.000 1.222 250 N CA -1.542 51.490 53.050 -0.029 0.000 0.930 250 N CB 1.655 40.034 38.487 -0.180 0.000 1.083 250 N HN 0.120 nan 8.380 nan 0.000 0.476 251 P HA -0.141 nan 4.420 nan 0.000 0.217 251 P C 1.017 178.077 177.300 -0.400 0.000 1.151 251 P CA 1.089 63.935 63.100 -0.424 0.000 0.828 251 P CB 0.495 31.822 31.700 -0.622 0.000 0.788 252 Q N 0.377 119.972 119.800 -0.342 0.000 2.119 252 Q HA -0.114 4.377 4.340 0.252 0.000 0.201 252 Q C 2.204 177.953 176.000 -0.418 0.000 0.972 252 Q CA 1.627 57.241 55.803 -0.316 0.000 0.847 252 Q CB -0.537 28.052 28.738 -0.248 0.000 0.903 252 Q HN -0.054 nan 8.270 nan 0.000 0.433 253 K N 0.353 120.363 120.400 -0.649 0.000 2.002 253 K HA -0.154 4.317 4.320 0.252 0.000 0.209 253 K C 2.120 178.208 176.600 -0.853 0.000 1.048 253 K CA 1.704 57.355 56.287 -1.061 0.000 0.930 253 K CB -0.437 30.689 32.500 -2.289 0.000 0.714 253 K HN 0.453 nan 8.250 nan 0.000 0.438 254 Q N 0.210 119.574 119.800 -0.727 0.000 2.014 254 Q HA -0.167 4.324 4.340 0.252 0.000 0.207 254 Q C 2.196 178.069 176.000 -0.212 0.000 0.993 254 Q CA 1.900 57.421 55.803 -0.470 0.000 0.850 254 Q CB -0.377 27.933 28.738 -0.714 0.000 0.916 254 Q HN 0.367 nan 8.270 nan 0.000 0.417 255 A N 1.341 124.021 122.820 -0.234 0.000 1.892 255 A HA -0.291 4.180 4.320 0.252 0.000 0.218 255 A C 1.885 179.431 177.584 -0.063 0.000 1.188 255 A CA 1.972 53.936 52.037 -0.123 0.000 0.631 255 A CB -0.651 18.257 19.000 -0.153 0.000 0.822 255 A HN 0.400 nan 8.150 nan 0.000 0.447 256 E N -0.983 119.149 120.200 -0.114 0.000 2.153 256 E HA -0.172 4.329 4.350 0.252 0.000 0.194 256 E C 1.935 178.558 176.600 0.038 0.000 0.988 256 E CA 1.186 57.558 56.400 -0.048 0.000 0.811 256 E CB -0.219 29.415 29.700 -0.109 0.000 0.746 256 E HN 0.583 nan 8.360 nan 0.000 0.466 257 L N 0.556 121.799 121.223 0.033 0.000 2.072 257 L HA -0.142 4.349 4.340 0.252 0.000 0.205 257 L C 1.943 178.937 176.870 0.207 0.000 1.079 257 L CA 1.327 56.259 54.840 0.152 0.000 0.752 257 L CB -0.195 42.033 42.059 0.282 0.000 0.906 257 L HN 0.118 nan 8.230 nan 0.000 0.436 258 L N 0.203 121.540 121.223 0.190 0.000 2.046 258 L HA -0.197 4.295 4.340 0.252 0.000 0.208 258 L C 2.319 179.298 176.870 0.182 0.000 1.077 258 L CA 1.538 56.503 54.840 0.207 0.000 0.747 258 L CB -1.757 40.417 42.059 0.192 0.000 0.896 258 L HN 0.434 nan 8.230 nan 0.000 0.432 259 N N -0.915 117.869 118.700 0.140 0.000 2.244 259 N HA -0.226 4.665 4.740 0.252 0.000 0.183 259 N C 1.784 177.390 175.510 0.160 0.000 1.016 259 N CA 0.937 54.060 53.050 0.122 0.000 0.866 259 N CB -0.418 38.116 38.487 0.078 0.000 0.980 259 N HN 0.388 nan 8.380 nan 0.000 0.430 260 Y N 1.037 121.378 120.300 0.067 0.000 2.263 260 Y HA 0.035 4.736 4.550 0.251 0.000 0.292 260 Y C 2.058 178.020 175.900 0.104 0.000 1.130 260 Y CA 1.028 59.170 58.100 0.071 0.000 1.179 260 Y CB -0.111 38.384 38.460 0.059 0.000 0.998 260 Y HN -0.065 nan 8.280 nan 0.000 0.532 261 I N 0.102 120.857 120.570 0.309 0.000 2.179 261 I HA -0.288 4.033 4.170 0.252 0.000 0.242 261 I C 2.218 178.477 176.117 0.238 0.000 1.088 261 I CA 1.774 63.246 61.300 0.287 0.000 1.357 261 I CB -0.468 37.731 38.000 0.333 0.000 1.051 261 I HN 0.229 nan 8.210 nan 0.000 0.409 262 D N 1.003 121.514 120.400 0.186 0.000 2.103 262 D HA -0.242 4.549 4.640 0.252 0.000 0.190 262 D C 2.077 178.413 176.300 0.059 0.000 0.997 262 D CA 1.844 55.921 54.000 0.128 0.000 0.833 262 D CB 0.024 40.889 40.800 0.108 0.000 0.961 262 D HN 0.326 nan 8.370 nan 0.000 0.447 263 E N -0.895 119.313 120.200 0.014 0.000 2.072 263 E HA -0.073 4.428 4.350 0.252 0.000 0.190 263 E C 1.772 178.308 176.600 -0.108 0.000 0.982 263 E CA 0.861 57.233 56.400 -0.047 0.000 0.803 263 E CB 0.145 29.811 29.700 -0.056 0.000 0.755 263 E HN 0.088 nan 8.360 nan 0.000 0.453 264 K N -1.168 119.110 120.400 -0.204 0.000 2.374 264 K HA 0.118 4.589 4.320 0.252 0.000 0.196 264 K C 0.516 177.103 176.600 -0.021 0.000 1.023 264 K CA 0.136 56.286 56.287 -0.229 0.000 1.103 264 K CB 0.436 32.593 32.500 -0.573 0.000 0.848 264 K HN 0.054 nan 8.250 nan 0.000 0.528 265 F N -1.016 118.854 119.950 -0.133 0.000 2.102 265 F HA 0.316 4.993 4.527 0.250 0.000 0.254 265 F C 1.699 177.446 175.800 -0.087 0.000 0.975 265 F CA 0.321 58.257 58.000 -0.107 0.000 1.176 265 F CB -0.351 38.610 39.000 -0.064 0.000 1.358 265 F HN -0.140 nan 8.300 nan 0.000 0.728 266 A N 0.284 123.088 122.820 -0.026 0.000 1.933 266 A HA -0.153 4.318 4.320 0.252 0.000 0.218 266 A C 1.804 179.333 177.584 -0.093 0.000 1.175 266 A CA 1.815 53.791 52.037 -0.102 0.000 0.628 266 A CB -0.816 18.237 19.000 0.087 0.000 0.814 266 A HN 0.644 nan 8.150 nan 0.000 0.444 267 Q N -0.942 118.826 119.800 -0.053 0.000 2.365 267 Q HA 0.184 4.675 4.340 0.252 0.000 0.203 267 Q C 0.898 176.854 176.000 -0.073 0.000 0.929 267 Q CA 0.202 55.980 55.803 -0.042 0.000 0.948 267 Q CB 0.471 29.199 28.738 -0.018 0.000 1.043 267 Q HN 0.475 nan 8.270 nan 0.000 0.505 268 V N -0.543 119.294 119.914 -0.128 0.000 3.572 268 V HA 0.053 4.324 4.120 0.252 0.000 0.260 268 V C 0.457 176.442 176.094 -0.182 0.000 1.324 268 V CA 0.303 62.523 62.300 -0.134 0.000 1.068 268 V CB 0.574 32.325 31.823 -0.120 0.000 0.837 268 V HN 0.061 nan 8.190 nan 0.000 0.450 269 K N 1.652 121.880 120.400 -0.286 0.000 2.168 269 K HA 0.250 4.721 4.320 0.252 0.000 0.258 269 K C -1.378 175.160 176.600 -0.102 0.000 1.010 269 K CA -1.806 54.315 56.287 -0.276 0.000 0.929 269 K CB 0.328 32.558 32.500 -0.450 0.000 0.998 269 K HN 0.009 nan 8.250 nan 0.000 0.479 270 P HA -0.100 nan 4.420 nan 0.000 0.221 270 P C -0.121 177.204 177.300 0.040 0.000 1.150 270 P CA 1.298 64.407 63.100 0.015 0.000 0.800 270 P CB 0.300 32.026 31.700 0.043 0.000 0.787 271 D N -1.991 118.457 120.400 0.079 0.000 2.822 271 D HA 0.140 4.932 4.640 0.252 0.000 0.327 271 D C 0.009 176.381 176.300 0.120 0.000 1.577 271 D CA -0.444 53.611 54.000 0.092 0.000 0.785 271 D CB -0.990 39.864 40.800 0.090 0.000 1.199 271 D HN 0.131 nan 8.370 nan 0.000 0.443 272 I N 0.991 121.628 120.570 0.111 0.000 2.474 272 I HA 0.137 4.458 4.170 0.252 0.000 0.287 272 I C 0.992 177.188 176.117 0.132 0.000 1.048 272 I CA -0.288 61.101 61.300 0.149 0.000 1.383 272 I CB 0.903 38.971 38.000 0.115 0.000 1.412 272 I HN -0.041 nan 8.210 nan 0.000 0.531 273 N N 4.261 123.051 118.700 0.149 0.000 2.518 273 N HA 0.086 4.977 4.740 0.252 0.000 0.230 273 N C -0.171 175.419 175.510 0.134 0.000 1.022 273 N CA 0.291 53.426 53.050 0.142 0.000 1.172 273 N CB 0.035 38.609 38.487 0.144 0.000 1.498 273 N HN 0.570 nan 8.380 nan 0.000 0.602 274 Q N 0.703 120.557 119.800 0.089 0.000 2.241 274 Q HA 0.478 4.969 4.340 0.252 0.000 0.254 274 Q C -1.080 174.960 176.000 0.067 0.000 0.917 274 Q CA -0.482 55.324 55.803 0.006 0.000 0.919 274 Q CB 2.281 30.910 28.738 -0.182 0.000 1.237 274 Q HN 0.152 nan 8.270 nan 0.000 0.434 275 L N 3.047 124.312 121.223 0.069 0.000 2.356 275 L HA 0.582 5.073 4.340 0.252 0.000 0.277 275 L C -1.537 175.360 176.870 0.044 0.000 0.996 275 L CA -0.603 54.303 54.840 0.110 0.000 0.822 275 L CB 1.909 44.066 42.059 0.163 0.000 1.256 275 L HN 0.425 nan 8.230 nan 0.000 0.413 276 V N 5.654 125.586 119.914 0.029 0.000 2.789 276 V HA 0.672 4.943 4.120 0.252 0.000 0.311 276 V C -0.337 175.824 176.094 0.111 0.000 1.073 276 V CA -0.553 61.723 62.300 -0.040 0.000 0.921 276 V CB 1.939 33.606 31.823 -0.260 0.000 1.009 276 V HN 0.908 nan 8.190 nan 0.000 0.426 277 M N 3.825 123.518 119.600 0.156 0.000 2.457 277 M HA 0.774 5.405 4.480 0.252 0.000 0.300 277 M C -1.014 175.477 176.300 0.319 0.000 1.141 277 M CA -0.133 55.346 55.300 0.298 0.000 0.901 277 M CB 1.702 34.493 32.600 0.318 0.000 1.687 277 M HN 0.546 nan 8.290 nan 0.000 0.449 278 C N 5.399 124.947 119.300 0.413 0.000 2.281 278 C HA 0.824 5.435 4.460 0.252 0.000 0.325 278 C C -2.231 172.962 174.990 0.338 0.000 1.282 278 C CA -1.424 57.734 59.018 0.233 0.000 1.640 278 C CB 0.924 28.579 27.740 -0.142 0.000 2.288 278 C HN 0.787 nan 8.230 nan 0.000 0.507 279 P HA 0.189 nan 4.420 nan 0.000 0.274 279 P C 0.590 178.128 177.300 0.398 0.000 1.237 279 P CA 0.219 63.597 63.100 0.463 0.000 0.793 279 P CB 0.741 32.764 31.700 0.539 0.000 0.977 280 T N -0.123 114.626 114.554 0.324 0.000 2.746 280 T HA -0.108 4.393 4.350 0.252 0.000 0.267 280 T C 0.507 175.188 174.700 -0.031 0.000 1.039 280 T CA 1.460 63.636 62.100 0.126 0.000 1.142 280 T CB -0.301 68.527 68.868 -0.067 0.000 0.866 280 T HN 0.516 nan 8.240 nan 0.000 0.444 281 E N 1.439 121.502 120.200 -0.229 0.000 1.986 281 E HA 0.166 4.667 4.350 0.252 0.000 0.264 281 E C -0.440 176.252 176.600 0.154 0.000 1.023 281 E CA -0.326 56.000 56.400 -0.123 0.000 0.834 281 E CB 0.404 30.030 29.700 -0.123 0.000 1.111 281 E HN 0.674 nan 8.360 nan 0.000 0.417 282 Y N 1.656 121.932 120.300 -0.039 0.000 2.507 282 Y HA 0.284 4.989 4.550 0.259 0.000 0.254 282 Y C -0.221 175.115 175.900 -0.939 0.000 1.171 282 Y CA -1.064 56.900 58.100 -0.225 0.000 1.238 282 Y CB -0.193 38.034 38.460 -0.388 0.000 1.148 282 Y HN 0.307 nan 8.280 nan 0.000 0.525 283 N N -1.820 116.219 118.700 -1.100 0.000 2.961 283 N HA 0.146 5.037 4.740 0.252 0.000 0.245 283 N C -0.077 175.026 175.510 -0.678 0.000 1.404 283 N CA -1.051 51.093 53.050 -1.510 0.000 0.880 283 N CB 1.223 39.134 38.487 -0.959 0.000 1.461 283 N HN -0.039 nan 8.380 nan 0.000 0.510 284 K N -0.113 120.050 120.400 -0.394 0.000 2.097 284 K HA -0.120 4.351 4.320 0.252 0.000 0.205 284 K C 1.325 177.847 176.600 -0.129 0.000 1.050 284 K CA 1.940 58.136 56.287 -0.151 0.000 0.938 284 K CB -0.244 32.017 32.500 -0.398 0.000 0.718 284 K HN 0.660 nan 8.250 nan 0.000 0.442 285 S N -0.899 114.735 115.700 -0.111 0.000 2.447 285 S HA -0.119 4.502 4.470 0.252 0.000 0.233 285 S C 1.261 175.938 174.600 0.129 0.000 1.006 285 S CA 0.430 58.636 58.200 0.009 0.000 0.957 285 S CB -0.315 62.914 63.200 0.049 0.000 0.773 285 S HN 0.446 nan 8.310 nan 0.000 0.507 286 W N 2.194 123.331 121.300 -0.273 0.000 3.220 286 W HA 0.545 5.363 4.660 0.263 0.000 0.328 286 W C 0.865 177.259 176.519 -0.208 0.000 1.205 286 W CA -1.191 55.971 57.345 -0.304 0.000 1.773 286 W CB -0.541 28.585 29.460 -0.555 0.000 1.086 286 W HN 0.130 nan 8.180 nan 0.000 0.622 287 S N 1.058 116.822 115.700 0.107 0.000 2.624 287 S HA 0.141 4.762 4.470 0.252 0.000 0.263 287 S C -0.016 174.651 174.600 0.112 0.000 1.287 287 S CA -0.273 58.032 58.200 0.175 0.000 0.990 287 S CB 0.619 64.054 63.200 0.392 0.000 0.950 287 S HN 0.034 nan 8.310 nan 0.000 0.561 288 N N 1.183 119.966 118.700 0.139 0.000 2.564 288 N HA 0.381 5.272 4.740 0.252 0.000 0.248 288 N C -2.176 173.437 175.510 0.173 0.000 0.986 288 N CA -2.238 50.880 53.050 0.112 0.000 0.921 288 N CB 1.319 39.839 38.487 0.056 0.000 1.136 288 N HN 0.073 nan 8.380 nan 0.000 0.509 289 P HA -0.079 nan 4.420 nan 0.000 0.216 289 P C 0.205 177.590 177.300 0.141 0.000 1.150 289 P CA 1.237 64.485 63.100 0.246 0.000 0.843 289 P CB 0.355 32.201 31.700 0.243 0.000 0.787 290 N N -0.763 117.998 118.700 0.101 0.000 2.268 290 N HA 0.102 4.993 4.740 0.252 0.000 0.204 290 N C 0.971 176.514 175.510 0.055 0.000 1.124 290 N CA 0.297 53.385 53.050 0.065 0.000 0.838 290 N CB 0.469 38.985 38.487 0.049 0.000 0.994 290 N HN 0.144 nan 8.380 nan 0.000 0.489 291 G N -0.056 108.789 108.800 0.075 0.000 2.552 291 G HA2 0.269 4.380 3.960 0.252 0.000 0.324 291 G HA3 0.269 4.380 3.960 0.252 0.000 0.324 291 G C 0.153 175.102 174.900 0.080 0.000 1.217 291 G CA -0.605 44.539 45.100 0.073 0.000 0.989 291 G HN 0.111 nan 8.290 nan 0.000 0.490 292 N N -0.940 117.803 118.700 0.072 0.000 2.251 292 N HA 0.081 4.972 4.740 0.252 0.000 0.217 292 N C 0.693 176.224 175.510 0.035 0.000 1.124 292 N CA -0.297 52.772 53.050 0.032 0.000 0.843 292 N CB 0.421 38.904 38.487 -0.008 0.000 1.024 292 N HN 0.562 nan 8.380 nan 0.000 0.501 293 Y N 1.220 121.520 120.300 -0.000 0.000 2.133 293 Y HA -0.045 4.656 4.550 0.251 0.000 0.287 293 Y C 1.727 177.629 175.900 0.004 0.000 1.134 293 Y CA 1.429 59.531 58.100 0.003 0.000 1.133 293 Y CB 0.051 38.531 38.460 0.034 0.000 0.987 293 Y HN 0.033 nan 8.280 nan 0.000 0.502 294 L N -0.492 120.857 121.223 0.209 0.000 2.131 294 L HA -0.140 4.351 4.340 0.252 0.000 0.206 294 L C 2.582 179.406 176.870 -0.077 0.000 1.087 294 L CA 1.599 56.504 54.840 0.109 0.000 0.767 294 L CB -0.777 41.375 42.059 0.155 0.000 0.917 294 L HN 0.403 nan 8.230 nan 0.000 0.441 295 T N -4.730 109.773 114.554 -0.084 0.000 2.821 295 T HA -0.154 4.347 4.350 0.252 0.000 0.267 295 T C 1.819 176.444 174.700 -0.126 0.000 1.046 295 T CA 1.564 63.597 62.100 -0.111 0.000 1.139 295 T CB -0.617 68.194 68.868 -0.096 0.000 0.871 295 T HN 0.138 nan 8.240 nan 0.000 0.454 296 T N 2.455 116.917 114.554 -0.152 0.000 2.684 296 T HA 0.041 4.542 4.350 0.252 0.000 0.267 296 T C 1.886 176.462 174.700 -0.206 0.000 1.036 296 T CA 1.326 63.316 62.100 -0.182 0.000 1.148 296 T CB -0.569 68.164 68.868 -0.225 0.000 0.863 296 T HN 0.270 nan 8.240 nan 0.000 0.436 297 L N 0.489 121.549 121.223 -0.272 0.000 2.012 297 L HA -0.096 4.395 4.340 0.252 0.000 0.210 297 L C 3.012 179.812 176.870 -0.116 0.000 1.073 297 L CA 1.686 56.396 54.840 -0.215 0.000 0.748 297 L CB -1.095 40.834 42.059 -0.217 0.000 0.891 297 L HN 0.397 nan 8.230 nan 0.000 0.431 298 G N -0.939 107.798 108.800 -0.106 0.000 2.432 298 G HA2 -0.239 3.873 3.960 0.252 0.000 0.219 298 G HA3 -0.239 3.873 3.960 0.252 0.000 0.219 298 G C 1.134 175.993 174.900 -0.069 0.000 1.135 298 G CA 0.771 45.824 45.100 -0.078 0.000 0.767 298 G HN 0.314 nan 8.290 nan 0.000 0.550 299 D N 0.019 120.370 120.400 -0.083 0.000 2.149 299 D HA 0.037 4.828 4.640 0.252 0.000 0.206 299 D C 2.437 178.700 176.300 -0.061 0.000 0.967 299 D CA 0.700 54.658 54.000 -0.070 0.000 0.848 299 D CB 0.074 40.828 40.800 -0.076 0.000 0.998 299 D HN 0.087 nan 8.370 nan 0.000 0.474 300 K N 0.151 120.505 120.400 -0.076 0.000 2.242 300 K HA 0.155 4.626 4.320 0.252 0.000 0.200 300 K C 0.883 177.456 176.600 -0.045 0.000 1.050 300 K CA -0.156 56.091 56.287 -0.066 0.000 0.981 300 K CB 0.141 32.586 32.500 -0.092 0.000 0.795 300 K HN 0.163 nan 8.250 nan 0.000 0.477 301 L N 3.660 124.857 121.223 -0.044 0.000 2.584 301 L HA -0.054 4.437 4.340 0.252 0.000 0.272 301 L C 0.081 176.959 176.870 0.012 0.000 1.195 301 L CA -0.068 54.768 54.840 -0.007 0.000 0.920 301 L CB -0.072 41.991 42.059 0.006 0.000 1.173 301 L HN 0.143 nan 8.230 nan 0.000 0.489 302 N N 6.401 125.118 118.700 0.028 0.000 2.237 302 N HA -0.069 4.823 4.740 0.252 0.000 0.245 302 N C -1.478 174.058 175.510 0.044 0.000 1.239 302 N CA -0.854 52.217 53.050 0.035 0.000 0.842 302 N CB 0.231 38.746 38.487 0.048 0.000 1.089 302 N HN 0.389 nan 8.380 nan 0.000 0.454 303 P HA -0.037 nan 4.420 nan 0.000 0.231 303 P C 0.685 178.026 177.300 0.067 0.000 1.168 303 P CA 0.854 63.981 63.100 0.044 0.000 0.779 303 P CB 0.155 31.875 31.700 0.032 0.000 0.844 304 S N -1.240 114.505 115.700 0.075 0.000 2.593 304 S HA 0.108 4.729 4.470 0.252 0.000 0.217 304 S C 0.843 175.511 174.600 0.113 0.000 0.966 304 S CA -0.323 57.935 58.200 0.097 0.000 0.914 304 S CB -0.955 62.299 63.200 0.091 0.000 0.776 304 S HN 0.007 nan 8.310 nan 0.000 0.523 305 I N 3.154 123.786 120.570 0.102 0.000 2.416 305 I HA 0.193 4.514 4.170 0.252 0.000 0.288 305 I C 0.149 176.334 176.117 0.114 0.000 1.051 305 I CA -0.594 60.771 61.300 0.108 0.000 1.375 305 I CB 0.775 38.840 38.000 0.109 0.000 1.407 305 I HN 0.177 nan 8.210 nan 0.000 0.516 306 Q N 6.577 126.437 119.800 0.101 0.000 2.373 306 Q HA 0.449 4.940 4.340 0.252 0.000 0.255 306 Q C -0.474 175.592 176.000 0.110 0.000 0.980 306 Q CA 0.074 55.947 55.803 0.116 0.000 0.882 306 Q CB 1.849 30.600 28.738 0.022 0.000 1.249 306 Q HN 0.538 nan 8.270 nan 0.000 0.438 307 I N 2.628 123.300 120.570 0.171 0.000 2.418 307 I HA 0.290 4.611 4.170 0.252 0.000 0.287 307 I C 0.051 176.330 176.117 0.271 0.000 1.008 307 I CA -0.469 60.948 61.300 0.195 0.000 1.104 307 I CB 1.273 39.373 38.000 0.167 0.000 1.264 307 I HN 0.358 nan 8.210 nan 0.000 0.438 308 M N 5.359 125.124 119.600 0.276 0.000 2.228 308 M HA 0.316 4.947 4.480 0.252 0.000 0.326 308 M C -0.737 175.836 176.300 0.454 0.000 1.122 308 M CA 0.288 55.799 55.300 0.351 0.000 1.161 308 M CB 1.478 34.244 32.600 0.276 0.000 1.437 308 M HN 0.585 nan 8.290 nan 0.000 0.465 309 W N 0.909 122.302 121.300 0.156 0.000 3.707 309 W HA 0.191 5.002 4.660 0.251 0.000 0.294 309 W C -0.448 176.113 176.519 0.070 0.000 1.248 309 W CA -0.567 56.846 57.345 0.114 0.000 1.217 309 W CB 1.778 31.332 29.460 0.156 0.000 1.306 309 W HN 0.800 nan 8.180 nan 0.000 0.532 310 T N 0.959 115.259 114.554 -0.423 0.000 3.054 310 T HA 0.504 5.005 4.350 0.252 0.000 0.255 310 T C 0.677 175.152 174.700 -0.374 0.000 1.035 310 T CA 0.941 62.830 62.100 -0.353 0.000 0.941 310 T CB 0.721 69.287 68.868 -0.504 0.000 1.026 310 T HN 1.261 nan 8.240 nan 0.000 0.533 311 G N 1.103 109.470 108.800 -0.722 0.000 2.337 311 G HA2 -0.106 4.005 3.960 0.252 0.000 0.197 311 G HA3 -0.106 4.005 3.960 0.252 0.000 0.197 311 G C -0.446 174.250 174.900 -0.341 0.000 1.238 311 G CA 0.078 45.023 45.100 -0.259 0.000 1.119 311 G HN 0.126 nan 8.290 nan 0.000 0.514 312 D N 0.857 121.186 120.400 -0.119 0.000 2.234 312 D HA 0.103 4.895 4.640 0.252 0.000 0.205 312 D C 1.516 177.682 176.300 -0.223 0.000 0.962 312 D CA 1.127 55.048 54.000 -0.132 0.000 0.855 312 D CB 0.218 40.983 40.800 -0.060 0.000 0.951 312 D HN 0.413 nan 8.370 nan 0.000 0.500 313 R N -0.791 119.560 120.500 -0.249 0.000 2.922 313 R HA 0.380 4.871 4.340 0.252 0.000 0.256 313 R C 1.288 177.309 176.300 -0.465 0.000 1.138 313 R CA -0.786 55.139 56.100 -0.293 0.000 0.995 313 R CB 1.074 31.281 30.300 -0.155 0.000 1.226 313 R HN -0.282 nan 8.270 nan 0.000 0.481 314 V N 1.184 120.741 119.914 -0.595 0.000 2.287 314 V HA -0.120 4.152 4.120 0.252 0.000 0.248 314 V C 1.054 176.726 176.094 -0.702 0.000 1.053 314 V CA 1.569 63.404 62.300 -0.775 0.000 1.027 314 V CB -0.191 31.002 31.823 -1.051 0.000 0.646 314 V HN 0.442 nan 8.190 nan 0.000 0.447 315 I N 1.151 121.316 120.570 -0.675 0.000 2.355 315 I HA 0.554 4.876 4.170 0.252 0.000 0.288 315 I C -0.191 175.710 176.117 -0.360 0.000 0.999 315 I CA 0.290 61.212 61.300 -0.630 0.000 1.163 315 I CB 0.682 38.224 38.000 -0.763 0.000 1.316 315 I HN 0.393 nan 8.210 nan 0.000 0.454 316 S N 4.042 119.608 115.700 -0.224 0.000 2.587 316 S HA 0.551 5.172 4.470 0.252 0.000 0.269 316 S C -1.401 173.394 174.600 0.326 0.000 1.154 316 S CA -1.044 57.215 58.200 0.098 0.000 0.824 316 S CB 2.572 65.788 63.200 0.026 0.000 1.118 316 S HN 0.418 nan 8.310 nan 0.000 0.462 317 D N 0.814 121.419 120.400 0.342 0.000 2.229 317 D HA 0.467 5.258 4.640 0.252 0.000 0.249 317 D C -0.170 176.201 176.300 0.119 0.000 1.027 317 D CA -0.453 53.709 54.000 0.270 0.000 0.923 317 D CB 0.809 41.695 40.800 0.143 0.000 1.174 317 D HN 0.480 nan 8.370 nan 0.000 0.443 318 I N 1.856 122.443 120.570 0.029 0.000 2.322 318 I HA 0.088 4.409 4.170 0.252 0.000 0.292 318 I C 1.155 177.329 176.117 0.096 0.000 1.060 318 I CA -0.308 61.056 61.300 0.108 0.000 1.309 318 I CB -0.456 37.647 38.000 0.172 0.000 1.415 318 I HN 0.249 nan 8.210 nan 0.000 0.492 319 T N 3.029 117.656 114.554 0.121 0.000 2.944 319 T HA 0.406 4.907 4.350 0.252 0.000 0.284 319 T C 1.178 175.950 174.700 0.120 0.000 1.010 319 T CA -0.722 61.440 62.100 0.104 0.000 1.025 319 T CB 2.113 71.037 68.868 0.093 0.000 1.079 319 T HN 0.640 nan 8.240 nan 0.000 0.516 320 R N 0.410 120.969 120.500 0.098 0.000 2.073 320 R HA -0.131 4.360 4.340 0.252 0.000 0.234 320 R C 1.445 177.812 176.300 0.112 0.000 1.134 320 R CA 2.025 58.183 56.100 0.096 0.000 0.952 320 R CB -0.529 29.815 30.300 0.074 0.000 0.850 320 R HN 0.739 nan 8.270 nan 0.000 0.433 321 D N -0.589 119.879 120.400 0.112 0.000 2.144 321 D HA -0.112 4.679 4.640 0.252 0.000 0.199 321 D C 1.724 178.139 176.300 0.191 0.000 0.984 321 D CA 1.551 55.633 54.000 0.135 0.000 0.834 321 D CB -0.454 40.414 40.800 0.114 0.000 0.955 321 D HN 0.538 nan 8.370 nan 0.000 0.465 322 G N 0.989 109.900 108.800 0.184 0.000 2.421 322 G HA2 -0.219 3.892 3.960 0.252 0.000 0.216 322 G HA3 -0.219 3.892 3.960 0.252 0.000 0.216 322 G C 1.742 176.837 174.900 0.324 0.000 1.171 322 G CA 0.192 45.442 45.100 0.249 0.000 0.775 322 G HN 0.292 nan 8.290 nan 0.000 0.543 323 I N 0.633 121.350 120.570 0.244 0.000 2.439 323 I HA -0.097 4.224 4.170 0.252 0.000 0.251 323 I C 2.786 178.973 176.117 0.117 0.000 1.139 323 I CA 0.903 62.316 61.300 0.189 0.000 1.438 323 I CB 0.103 38.207 38.000 0.174 0.000 1.085 323 I HN 0.106 nan 8.210 nan 0.000 0.427 324 S N 0.112 115.889 115.700 0.129 0.000 2.383 324 S HA -0.274 4.348 4.470 0.252 0.000 0.229 324 S C 1.440 176.091 174.600 0.086 0.000 1.030 324 S CA 1.694 59.946 58.200 0.086 0.000 1.002 324 S CB -0.580 62.673 63.200 0.089 0.000 0.829 324 S HN 0.690 nan 8.310 nan 0.000 0.467 325 W N 1.710 123.003 121.300 -0.011 0.000 2.355 325 W HA -0.133 4.678 4.660 0.250 0.000 0.309 325 W C 1.986 178.428 176.519 -0.129 0.000 1.206 325 W CA 1.181 58.511 57.345 -0.025 0.000 1.284 325 W CB -0.430 29.058 29.460 0.047 0.000 1.145 325 W HN 0.252 nan 8.180 nan 0.000 0.502 326 I N 1.462 122.064 120.570 0.053 0.000 2.193 326 I HA -0.257 4.064 4.170 0.252 0.000 0.240 326 I C 1.944 177.835 176.117 -0.376 0.000 1.084 326 I CA 1.920 62.972 61.300 -0.413 0.000 1.365 326 I CB -1.189 36.112 38.000 -1.164 0.000 1.064 326 I HN -0.073 nan 8.210 nan 0.000 0.410 327 N N 1.226 119.790 118.700 -0.226 0.000 2.089 327 N HA -0.288 4.603 4.740 0.252 0.000 0.198 327 N C 1.815 177.225 175.510 -0.167 0.000 1.017 327 N CA 1.992 54.954 53.050 -0.147 0.000 0.880 327 N CB -0.570 37.878 38.487 -0.064 0.000 1.042 327 N HN 0.542 nan 8.380 nan 0.000 0.446 328 E N -0.105 119.976 120.200 -0.199 0.000 2.267 328 E HA -0.140 4.361 4.350 0.252 0.000 0.197 328 E C 1.867 178.312 176.600 -0.258 0.000 0.998 328 E CA 0.817 57.089 56.400 -0.214 0.000 0.830 328 E CB 0.070 29.624 29.700 -0.244 0.000 0.751 328 E HN 0.357 nan 8.360 nan 0.000 0.491 329 R N -0.209 120.087 120.500 -0.340 0.000 2.123 329 R HA 0.076 4.568 4.340 0.252 0.000 0.209 329 R C 2.425 178.601 176.300 -0.208 0.000 1.078 329 R CA 0.603 56.514 56.100 -0.315 0.000 1.028 329 R CB 0.047 30.078 30.300 -0.448 0.000 0.939 329 R HN 0.201 nan 8.270 nan 0.000 0.463 330 I N -1.244 119.209 120.570 -0.196 0.000 3.251 330 I HA 0.088 4.409 4.170 0.252 0.000 0.277 330 I C -0.220 175.849 176.117 -0.080 0.000 1.268 330 I CA 0.338 61.566 61.300 -0.120 0.000 1.449 330 I CB 0.175 38.116 38.000 -0.098 0.000 1.083 330 I HN -0.052 nan 8.210 nan 0.000 0.464 331 K N 1.955 122.301 120.400 -0.090 0.000 3.230 331 K HA -0.178 4.293 4.320 0.252 0.000 0.285 331 K C -0.299 176.284 176.600 -0.029 0.000 1.196 331 K CA 1.086 57.337 56.287 -0.061 0.000 0.838 331 K CB -1.931 30.536 32.500 -0.055 0.000 1.262 331 K HN 0.850 nan 8.250 nan 0.000 0.492 332 R N -1.931 118.558 120.500 -0.019 0.000 2.712 332 R HA 0.474 4.965 4.340 0.252 0.000 0.272 332 R C -3.425 172.890 176.300 0.026 0.000 1.032 332 R CA -1.863 54.247 56.100 0.017 0.000 0.874 332 R CB 1.120 31.447 30.300 0.045 0.000 1.256 332 R HN -0.311 nan 8.270 nan 0.000 0.468 333 P HA 0.146 nan 4.420 nan 0.000 0.276 333 P C -0.448 176.921 177.300 0.116 0.000 1.253 333 P CA -0.036 63.105 63.100 0.068 0.000 0.766 333 P CB 1.019 32.761 31.700 0.072 0.000 0.845 334 A N 4.085 126.968 122.820 0.106 0.000 2.520 334 A HA 0.048 4.519 4.320 0.252 0.000 0.235 334 A C -0.596 177.150 177.584 0.270 0.000 1.065 334 A CA 0.135 52.276 52.037 0.174 0.000 0.764 334 A CB -0.430 18.647 19.000 0.130 0.000 1.002 334 A HN 0.599 nan 8.150 nan 0.000 0.502 335 Y N 3.450 123.871 120.300 0.201 0.000 2.504 335 Y HA 0.380 5.076 4.550 0.244 0.000 0.339 335 Y C -0.149 175.878 175.900 0.211 0.000 0.974 335 Y CA -0.966 57.260 58.100 0.210 0.000 1.232 335 Y CB 0.446 39.022 38.460 0.194 0.000 1.108 335 Y HN 0.472 nan 8.280 nan 0.000 0.509 336 I N 6.223 126.932 120.570 0.232 0.000 2.471 336 I HA -0.097 4.224 4.170 0.252 0.000 0.286 336 I C -0.265 175.908 176.117 0.093 0.000 1.079 336 I CA -0.297 61.093 61.300 0.149 0.000 1.398 336 I CB 0.427 38.392 38.000 -0.058 0.000 1.403 336 I HN 0.715 nan 8.210 nan 0.000 0.530 337 W N 9.206 130.470 121.300 -0.060 0.000 2.282 337 W HA 0.206 5.038 4.660 0.286 0.000 0.322 337 W C -1.323 175.101 176.519 -0.159 0.000 1.011 337 W CA -1.657 55.602 57.345 -0.142 0.000 1.392 337 W CB 0.908 30.249 29.460 -0.198 0.000 1.215 337 W HN 0.545 nan 8.180 nan 0.000 0.394 338 W N 8.009 129.218 121.300 -0.151 0.000 2.342 338 W HA 0.269 5.038 4.660 0.182 0.000 0.310 338 W C 0.335 176.861 176.519 0.011 0.000 1.128 338 W CA -0.731 56.523 57.345 -0.152 0.000 1.322 338 W CB 0.513 29.770 29.460 -0.338 0.000 1.251 338 W HN 0.237 nan 8.180 nan 0.000 0.439 339 N N 6.820 125.341 118.700 -0.298 0.000 3.193 339 N HA 0.053 4.944 4.740 0.252 0.000 0.312 339 N C -1.498 173.631 175.510 -0.635 0.000 1.261 339 N CA 0.327 53.161 53.050 -0.360 0.000 1.208 339 N CB -0.623 37.657 38.487 -0.345 0.000 1.471 339 N HN 0.338 nan 8.380 nan 0.000 0.548 340 F N 0.934 120.297 119.950 -0.978 0.000 2.615 340 F HA 0.358 5.033 4.527 0.247 0.000 0.312 340 F C -2.315 173.177 175.800 -0.513 0.000 1.119 340 F CA -1.741 55.711 58.000 -0.913 0.000 0.979 340 F CB 2.460 40.561 39.000 -1.498 0.000 1.266 340 F HN -0.056 nan 8.300 nan 0.000 0.444 341 P HA 0.044 nan 4.420 nan 0.000 0.261 341 P C 0.227 177.116 177.300 -0.684 0.000 1.352 341 P CA 0.277 62.492 63.100 -1.475 0.000 0.891 341 P CB 0.468 31.459 31.700 -1.181 0.000 1.383 342 V N 2.318 121.987 119.914 -0.409 0.000 2.839 342 V HA -0.118 4.153 4.120 0.252 0.000 0.296 342 V C 1.087 177.031 176.094 -0.251 0.000 1.239 342 V CA 1.917 64.073 62.300 -0.239 0.000 1.349 342 V CB -0.025 31.754 31.823 -0.073 0.000 0.852 342 V HN 0.458 nan 8.190 nan 0.000 0.504 343 S N 1.969 117.505 115.700 -0.272 0.000 2.952 343 S HA 0.179 4.800 4.470 0.252 0.000 0.251 343 S C 0.666 175.098 174.600 -0.280 0.000 1.021 343 S CA 0.093 58.072 58.200 -0.368 0.000 1.067 343 S CB 0.203 63.235 63.200 -0.280 0.000 1.002 343 S HN 0.971 nan 8.310 nan 0.000 0.574 344 D N 1.643 121.990 120.400 -0.088 0.000 2.392 344 D HA -0.141 4.651 4.640 0.252 0.000 0.228 344 D C 1.010 177.375 176.300 0.110 0.000 1.003 344 D CA 0.496 54.523 54.000 0.045 0.000 0.917 344 D CB -0.717 40.192 40.800 0.180 0.000 0.890 344 D HN 0.774 nan 8.370 nan 0.000 0.532 345 Y N -1.063 119.245 120.300 0.013 0.000 2.500 345 Y HA 0.394 5.090 4.550 0.244 0.000 0.246 345 Y C 0.371 176.291 175.900 0.033 0.000 1.146 345 Y CA -0.717 57.391 58.100 0.013 0.000 1.230 345 Y CB 0.257 38.736 38.460 0.031 0.000 1.214 345 Y HN -0.044 nan 8.280 nan 0.000 0.526 346 V N -1.512 118.173 119.914 -0.381 0.000 2.637 346 V HA 0.467 4.738 4.120 0.252 0.000 0.296 346 V C 0.585 176.673 176.094 -0.011 0.000 1.118 346 V CA -0.753 61.424 62.300 -0.206 0.000 1.230 346 V CB 0.233 31.802 31.823 -0.423 0.000 1.360 346 V HN 0.265 nan 8.190 nan 0.000 0.620 347 R N 1.182 121.727 120.500 0.075 0.000 2.280 347 R HA -0.025 4.466 4.340 0.252 0.000 0.207 347 R C 1.192 177.687 176.300 0.325 0.000 1.043 347 R CA 1.362 57.557 56.100 0.159 0.000 1.006 347 R CB 0.034 30.435 30.300 0.170 0.000 0.885 347 R HN 0.848 nan 8.270 nan 0.000 0.467 348 D N -0.766 119.835 120.400 0.335 0.000 2.349 348 D HA -0.049 4.743 4.640 0.252 0.000 0.224 348 D C 0.259 176.860 176.300 0.503 0.000 1.029 348 D CA 0.414 54.653 54.000 0.399 0.000 0.879 348 D CB -0.103 40.822 40.800 0.208 0.000 0.906 348 D HN 0.218 nan 8.370 nan 0.000 0.528 349 H N -0.188 119.050 119.070 0.279 0.000 2.569 349 H HA 0.452 5.158 4.556 0.249 0.000 0.357 349 H C -0.310 174.888 175.328 -0.216 0.000 1.153 349 H CA -0.902 55.220 56.048 0.124 0.000 1.193 349 H CB 2.282 32.058 29.762 0.022 0.000 1.602 349 H HN -0.099 nan 8.280 nan 0.000 0.523 350 L N 3.109 124.099 121.223 -0.388 0.000 2.309 350 L HA 0.320 4.811 4.340 0.252 0.000 0.282 350 L C -0.202 176.532 176.870 -0.226 0.000 1.036 350 L CA -0.679 53.861 54.840 -0.501 0.000 0.806 350 L CB 1.360 42.945 42.059 -0.789 0.000 1.220 350 L HN 0.323 nan 8.230 nan 0.000 0.429 351 L N 5.505 126.609 121.223 -0.198 0.000 2.335 351 L HA 0.335 4.826 4.340 0.252 0.000 0.268 351 L C 0.313 177.149 176.870 -0.056 0.000 1.037 351 L CA -0.060 54.718 54.840 -0.103 0.000 0.895 351 L CB 0.611 42.550 42.059 -0.201 0.000 1.266 351 L HN 0.650 nan 8.230 nan 0.000 0.439 352 L N 1.524 122.767 121.223 0.035 0.000 2.808 352 L HA 0.325 4.816 4.340 0.252 0.000 0.246 352 L C 1.388 178.467 176.870 0.348 0.000 1.153 352 L CA -0.237 54.676 54.840 0.122 0.000 0.956 352 L CB 0.406 42.474 42.059 0.015 0.000 1.270 352 L HN 0.588 nan 8.230 nan 0.000 0.528 353 G N 1.073 110.047 108.800 0.291 0.000 2.653 353 G HA2 0.297 4.409 3.960 0.252 0.000 0.265 353 G HA3 0.297 4.409 3.960 0.252 0.000 0.265 353 G C -2.383 172.573 174.900 0.094 0.000 1.237 353 G CA -0.669 44.506 45.100 0.125 0.000 0.946 353 G HN -0.112 nan 8.290 nan 0.000 0.522 354 P HA 0.184 nan 4.420 nan 0.000 0.273 354 P C -0.437 176.928 177.300 0.107 0.000 1.250 354 P CA -0.368 62.570 63.100 -0.270 0.000 0.793 354 P CB 0.946 32.053 31.700 -0.989 0.000 1.011 355 V N 2.787 122.850 119.914 0.249 0.000 2.383 355 V HA 0.350 4.621 4.120 0.252 0.000 0.275 355 V C -0.091 176.133 176.094 0.217 0.000 1.036 355 V CA 0.271 62.724 62.300 0.256 0.000 0.889 355 V CB -0.553 31.488 31.823 0.362 0.000 0.985 355 V HN 0.641 nan 8.190 nan 0.000 0.459 356 Y N 1.980 122.228 120.300 -0.086 0.000 2.725 356 Y HA 0.814 5.517 4.550 0.255 0.000 0.333 356 Y C 0.625 176.448 175.900 -0.128 0.000 1.242 356 Y CA -0.383 57.653 58.100 -0.106 0.000 1.059 356 Y CB 1.471 39.848 38.460 -0.138 0.000 1.306 356 Y HN 0.760 nan 8.280 nan 0.000 0.454 357 G N 0.801 109.579 108.800 -0.038 0.000 2.218 357 G HA2 -0.231 3.880 3.960 0.252 0.000 0.216 357 G HA3 -0.231 3.880 3.960 0.252 0.000 0.216 357 G C -0.737 174.088 174.900 -0.125 0.000 0.994 357 G CA -0.143 44.910 45.100 -0.079 0.000 0.637 357 G HN 0.711 nan 8.290 nan 0.000 0.505 358 N N 1.835 120.350 118.700 -0.307 0.000 2.455 358 N HA 0.337 5.228 4.740 0.252 0.000 0.280 358 N C -0.657 174.797 175.510 -0.092 0.000 1.055 358 N CA -0.380 52.473 53.050 -0.329 0.000 0.961 358 N CB 1.444 39.440 38.487 -0.819 0.000 1.121 358 N HN 0.348 nan 8.380 nan 0.000 0.476 359 D N 0.803 121.213 120.400 0.016 0.000 2.472 359 D HA -0.045 4.746 4.640 0.252 0.000 0.237 359 D C 0.580 176.961 176.300 0.135 0.000 1.141 359 D CA 0.541 54.586 54.000 0.076 0.000 0.875 359 D CB 0.857 41.700 40.800 0.072 0.000 1.192 359 D HN 0.544 nan 8.370 nan 0.000 0.450 360 T N -0.892 113.730 114.554 0.113 0.000 3.092 360 T HA 0.041 4.542 4.350 0.252 0.000 0.258 360 T C 1.251 175.944 174.700 -0.011 0.000 1.031 360 T CA 0.194 62.342 62.100 0.079 0.000 0.925 360 T CB -0.074 68.865 68.868 0.119 0.000 1.036 360 T HN 0.417 nan 8.240 nan 0.000 0.544 361 T N -0.306 114.253 114.554 0.009 0.000 3.084 361 T HA 0.311 4.812 4.350 0.252 0.000 0.270 361 T C 1.172 175.869 174.700 -0.005 0.000 1.008 361 T CA -0.500 61.597 62.100 -0.004 0.000 0.900 361 T CB -0.704 68.173 68.868 0.014 0.000 1.084 361 T HN 0.633 nan 8.240 nan 0.000 0.538 362 I N -1.576 118.994 120.570 0.000 0.000 3.889 362 I HA 0.700 5.021 4.170 0.252 0.000 0.332 362 I C 2.011 178.126 176.117 -0.004 0.000 1.493 362 I CA -0.699 60.611 61.300 0.017 0.000 1.158 362 I CB -0.289 37.747 38.000 0.060 0.000 1.117 362 I HN 0.094 nan 8.210 nan 0.000 0.411 363 A N 2.531 125.315 122.820 -0.060 0.000 1.892 363 A HA -0.224 4.247 4.320 0.252 0.000 0.218 363 A C 2.321 179.883 177.584 -0.036 0.000 1.188 363 A CA 1.875 53.860 52.037 -0.086 0.000 0.631 363 A CB -0.478 18.434 19.000 -0.146 0.000 0.822 363 A HN 0.532 nan 8.150 nan 0.000 0.447 364 K N -0.257 120.129 120.400 -0.023 0.000 2.281 364 K HA -0.118 4.353 4.320 0.252 0.000 0.203 364 K C 0.844 177.451 176.600 0.012 0.000 1.046 364 K CA 1.225 57.508 56.287 -0.007 0.000 0.938 364 K CB -0.013 32.484 32.500 -0.004 0.000 0.737 364 K HN 0.486 nan 8.250 nan 0.000 0.458 365 E N 0.402 120.618 120.200 0.026 0.000 2.463 365 E HA 0.052 4.553 4.350 0.252 0.000 0.193 365 E C 0.421 177.062 176.600 0.068 0.000 1.041 365 E CA 0.251 56.677 56.400 0.044 0.000 0.879 365 E CB 0.002 29.733 29.700 0.052 0.000 0.997 365 E HN 0.436 nan 8.360 nan 0.000 0.478 366 M N -2.216 117.425 119.600 0.068 0.000 2.457 366 M HA 0.507 5.138 4.480 0.252 0.000 0.300 366 M C 0.423 176.765 176.300 0.070 0.000 1.141 366 M CA -0.712 54.647 55.300 0.098 0.000 0.901 366 M CB 2.255 34.944 32.600 0.149 0.000 1.687 366 M HN -0.404 nan 8.290 nan 0.000 0.449 367 S N 1.206 116.967 115.700 0.101 0.000 2.414 367 S HA 0.326 4.947 4.470 0.252 0.000 0.227 367 S C 0.719 175.327 174.600 0.014 0.000 1.022 367 S CA 0.894 59.168 58.200 0.123 0.000 0.958 367 S CB 0.110 63.486 63.200 0.294 0.000 0.797 367 S HN 0.947 nan 8.310 nan 0.000 0.493 368 G N -0.279 108.399 108.800 -0.203 0.000 2.677 368 G HA2 0.606 4.717 3.960 0.252 0.000 0.291 368 G HA3 0.606 4.717 3.960 0.252 0.000 0.291 368 G C -2.125 172.659 174.900 -0.193 0.000 1.435 368 G CA -0.633 44.198 45.100 -0.448 0.000 0.826 368 G HN 0.132 nan 8.290 nan 0.000 0.491 369 F N 1.410 121.249 119.950 -0.186 0.000 2.617 369 F HA 0.588 5.239 4.527 0.206 0.000 0.325 369 F C -0.312 175.505 175.800 0.028 0.000 1.179 369 F CA -0.751 57.242 58.000 -0.013 0.000 0.965 369 F CB 2.043 41.078 39.000 0.059 0.000 1.232 369 F HN 0.553 nan 8.300 nan 0.000 0.461 370 V N 2.111 121.952 119.914 -0.122 0.000 2.735 370 V HA 0.692 4.963 4.120 0.252 0.000 0.310 370 V C -0.533 175.497 176.094 -0.106 0.000 1.061 370 V CA -0.653 61.625 62.300 -0.037 0.000 0.913 370 V CB 1.350 33.147 31.823 -0.043 0.000 1.005 370 V HN 0.759 nan 8.190 nan 0.000 0.428 371 T N 2.814 117.392 114.554 0.040 0.000 2.743 371 T HA 0.319 4.820 4.350 0.252 0.000 0.293 371 T C -0.052 174.575 174.700 -0.121 0.000 0.945 371 T CA -0.239 61.914 62.100 0.090 0.000 1.030 371 T CB 0.169 69.202 68.868 0.276 0.000 0.912 371 T HN 0.925 nan 8.240 nan 0.000 0.483 372 N N 6.804 125.375 118.700 -0.215 0.000 2.401 372 N HA 0.364 5.255 4.740 0.252 0.000 0.255 372 N C -2.346 173.097 175.510 -0.111 0.000 1.110 372 N CA -1.773 51.137 53.050 -0.235 0.000 0.949 372 N CB 0.928 39.337 38.487 -0.130 0.000 1.110 372 N HN 0.429 nan 8.380 nan 0.000 0.490 373 P HA 0.280 nan 4.420 nan 0.000 0.287 373 P C -0.166 177.049 177.300 -0.142 0.000 1.296 373 P CA -0.562 62.544 63.100 0.010 0.000 0.811 373 P CB 0.958 32.850 31.700 0.319 0.000 1.211 374 M N 0.352 119.834 119.600 -0.197 0.000 2.226 374 M HA 0.071 4.702 4.480 0.252 0.000 0.324 374 M C 1.798 177.722 176.300 -0.627 0.000 1.112 374 M CA 0.213 55.282 55.300 -0.385 0.000 1.176 374 M CB 0.064 32.523 32.600 -0.235 0.000 1.430 374 M HN 0.491 nan 8.290 nan 0.000 0.462 375 E N 0.524 120.087 120.200 -1.061 0.000 2.401 375 E HA -0.160 4.341 4.350 0.252 0.000 0.199 375 E C -0.273 176.136 176.600 -0.318 0.000 1.023 375 E CA 0.985 56.796 56.400 -0.982 0.000 0.859 375 E CB -0.181 29.057 29.700 -0.770 0.000 0.780 375 E HN 0.525 nan 8.360 nan 0.000 0.523 376 H N 0.588 119.595 119.070 -0.104 0.000 2.820 376 H HA 0.315 5.018 4.556 0.246 0.000 0.278 376 H C 0.776 176.003 175.328 -0.169 0.000 1.142 376 H CA 0.251 56.227 56.048 -0.119 0.000 1.346 376 H CB 1.347 30.994 29.762 -0.192 0.000 1.438 376 H HN 0.238 nan 8.280 nan 0.000 0.473 377 A N 3.660 126.306 122.820 -0.290 0.000 1.877 377 A HA -0.143 4.328 4.320 0.252 0.000 0.216 377 A C 2.038 179.302 177.584 -0.533 0.000 1.186 377 A CA 1.081 52.621 52.037 -0.829 0.000 0.620 377 A CB 0.092 18.205 19.000 -1.478 0.000 0.822 377 A HN 0.552 nan 8.150 nan 0.000 0.443 378 E N 0.159 120.130 120.200 -0.382 0.000 2.216 378 E HA -0.035 4.466 4.350 0.252 0.000 0.192 378 E C 2.073 178.522 176.600 -0.252 0.000 0.988 378 E CA 1.014 57.209 56.400 -0.342 0.000 0.834 378 E CB -0.317 29.215 29.700 -0.282 0.000 0.772 378 E HN 0.535 nan 8.360 nan 0.000 0.479 379 S N 0.939 116.532 115.700 -0.178 0.000 2.481 379 S HA -0.018 4.603 4.470 0.252 0.000 0.231 379 S C 1.998 176.535 174.600 -0.106 0.000 0.996 379 S CA 0.402 58.520 58.200 -0.136 0.000 0.942 379 S CB 0.058 63.175 63.200 -0.140 0.000 0.768 379 S HN 0.099 nan 8.310 nan 0.000 0.520 380 S N 1.118 116.756 115.700 -0.104 0.000 2.496 380 S HA 0.106 4.727 4.470 0.252 0.000 0.224 380 S C 1.650 176.258 174.600 0.013 0.000 0.996 380 S CA 0.369 58.553 58.200 -0.028 0.000 0.927 380 S CB 0.015 63.259 63.200 0.072 0.000 0.774 380 S HN 0.445 nan 8.310 nan 0.000 0.524 381 K N 1.144 121.474 120.400 -0.117 0.000 2.209 381 K HA -0.002 4.469 4.320 0.252 0.000 0.204 381 K C 1.637 178.334 176.600 0.162 0.000 1.048 381 K CA 0.939 57.137 56.287 -0.148 0.000 0.940 381 K CB -0.265 31.828 32.500 -0.679 0.000 0.729 381 K HN 0.396 nan 8.250 nan 0.000 0.451 382 I N 0.682 121.305 120.570 0.089 0.000 2.142 382 I HA -0.286 4.035 4.170 0.252 0.000 0.240 382 I C 2.513 178.823 176.117 0.321 0.000 1.078 382 I CA 1.324 62.712 61.300 0.147 0.000 1.343 382 I CB -0.490 37.564 38.000 0.090 0.000 1.046 382 I HN 0.122 nan 8.210 nan 0.000 0.405 383 A N 1.038 124.047 122.820 0.315 0.000 1.898 383 A HA -0.117 4.355 4.320 0.252 0.000 0.216 383 A C 2.325 180.168 177.584 0.431 0.000 1.181 383 A CA 1.344 53.630 52.037 0.415 0.000 0.620 383 A CB -0.770 18.426 19.000 0.326 0.000 0.819 383 A HN 0.359 nan 8.150 nan 0.000 0.442 384 I N -2.044 118.767 120.570 0.401 0.000 2.179 384 I HA -0.271 4.050 4.170 0.252 0.000 0.242 384 I C 2.459 178.854 176.117 0.464 0.000 1.088 384 I CA 1.801 63.357 61.300 0.426 0.000 1.357 384 I CB -0.419 37.870 38.000 0.482 0.000 1.051 384 I HN 0.553 nan 8.210 nan 0.000 0.409 385 Y N 1.377 121.934 120.300 0.430 0.000 2.165 385 Y HA -0.318 4.369 4.550 0.227 0.000 0.286 385 Y C 2.745 178.773 175.900 0.213 0.000 1.155 385 Y CA 2.020 60.267 58.100 0.245 0.000 1.164 385 Y CB -0.013 38.627 38.460 0.300 0.000 0.978 385 Y HN 0.079 nan 8.280 nan 0.000 0.513 386 S N -0.731 115.289 115.700 0.533 0.000 2.383 386 S HA -0.165 4.456 4.470 0.252 0.000 0.227 386 S C 2.020 176.787 174.600 0.278 0.000 1.026 386 S CA 1.203 59.693 58.200 0.483 0.000 0.981 386 S CB -0.548 62.968 63.200 0.528 0.000 0.818 386 S HN 0.323 nan 8.310 nan 0.000 0.472 387 V N 2.283 122.351 119.914 0.256 0.000 2.295 387 V HA -0.222 4.049 4.120 0.252 0.000 0.246 387 V C 2.707 178.874 176.094 0.122 0.000 1.049 387 V CA 1.712 64.117 62.300 0.175 0.000 1.024 387 V CB -1.290 30.741 31.823 0.347 0.000 0.648 387 V HN 0.537 nan 8.190 nan 0.000 0.447 388 A N -0.672 122.208 122.820 0.100 0.000 1.892 388 A HA -0.290 4.181 4.320 0.252 0.000 0.218 388 A C 2.567 180.142 177.584 -0.015 0.000 1.188 388 A CA 2.528 54.566 52.037 0.002 0.000 0.631 388 A CB -0.896 18.024 19.000 -0.133 0.000 0.822 388 A HN 0.487 nan 8.150 nan 0.000 0.447 389 S N -2.127 113.569 115.700 -0.007 0.000 2.368 389 S HA -0.188 4.433 4.470 0.252 0.000 0.225 389 S C 1.897 176.567 174.600 0.117 0.000 1.030 389 S CA 1.605 59.841 58.200 0.060 0.000 0.999 389 S CB -0.522 62.791 63.200 0.188 0.000 0.844 389 S HN 0.713 nan 8.310 nan 0.000 0.459 390 Y N 1.709 121.893 120.300 -0.193 0.000 2.200 390 Y HA 0.070 4.770 4.550 0.250 0.000 0.290 390 Y C 2.265 177.968 175.900 -0.329 0.000 1.137 390 Y CA 1.386 59.185 58.100 -0.503 0.000 1.163 390 Y CB -0.778 36.965 38.460 -1.195 0.000 0.988 390 Y HN 0.277 nan 8.280 nan 0.000 0.518 391 A N 0.542 123.212 122.820 -0.249 0.000 2.014 391 A HA -0.145 4.326 4.320 0.252 0.000 0.218 391 A C 2.146 179.629 177.584 -0.168 0.000 1.163 391 A CA 1.150 53.017 52.037 -0.285 0.000 0.652 391 A CB -1.353 17.636 19.000 -0.018 0.000 0.808 391 A HN 0.861 nan 8.150 nan 0.000 0.449 392 W N 0.178 121.332 121.300 -0.243 0.000 2.441 392 W HA 0.058 4.863 4.660 0.243 0.000 0.302 392 W C -0.023 176.348 176.519 -0.246 0.000 1.191 392 W CA 1.362 58.582 57.345 -0.209 0.000 1.327 392 W CB 0.029 29.376 29.460 -0.189 0.000 1.128 392 W HN 0.365 nan 8.180 nan 0.000 0.522 393 N N 0.702 119.416 118.700 0.024 0.000 2.765 393 N HA 0.154 5.045 4.740 0.252 0.000 0.277 393 N C -1.904 173.531 175.510 -0.125 0.000 1.750 393 N CA -1.731 51.276 53.050 -0.071 0.000 0.827 393 N CB 0.701 39.232 38.487 0.073 0.000 1.200 393 N HN -0.129 nan 8.380 nan 0.000 0.494 394 P HA -0.150 nan 4.420 nan 0.000 0.216 394 P C 1.098 178.339 177.300 -0.098 0.000 1.150 394 P CA 1.007 63.881 63.100 -0.377 0.000 0.843 394 P CB 0.315 31.641 31.700 -0.623 0.000 0.787 395 A N 0.000 122.763 122.820 -0.096 0.000 1.978 395 A HA -0.158 4.313 4.320 0.252 0.000 0.220 395 A C 1.905 179.492 177.584 0.005 0.000 1.170 395 A CA 1.762 53.777 52.037 -0.038 0.000 0.636 395 A CB -0.868 18.101 19.000 -0.052 0.000 0.810 395 A HN 0.144 nan 8.150 nan 0.000 0.448 396 K N -1.370 119.039 120.400 0.014 0.000 2.440 396 K HA 0.198 4.669 4.320 0.252 0.000 0.206 396 K C -0.416 176.228 176.600 0.072 0.000 1.025 396 K CA -0.409 55.895 56.287 0.029 0.000 1.135 396 K CB -0.067 32.440 32.500 0.011 0.000 0.856 396 K HN 0.457 nan 8.250 nan 0.000 0.502 397 Y N 2.167 122.469 120.300 0.003 0.000 2.713 397 Y HA -0.014 4.692 4.550 0.259 0.000 0.341 397 Y C -0.250 175.692 175.900 0.071 0.000 1.167 397 Y CA -0.431 57.702 58.100 0.054 0.000 1.503 397 Y CB 0.089 38.625 38.460 0.126 0.000 1.199 397 Y HN 0.054 nan 8.280 nan 0.000 0.525 398 D N 4.949 124.970 120.400 -0.632 0.000 2.454 398 D HA 0.152 4.943 4.640 0.252 0.000 0.225 398 D C 0.647 176.553 176.300 -0.655 0.000 1.081 398 D CA -0.105 53.621 54.000 -0.456 0.000 0.864 398 D CB 1.326 42.029 40.800 -0.161 0.000 1.040 398 D HN 0.744 nan 8.370 nan 0.000 0.517 399 T N 2.452 116.654 114.554 -0.587 0.000 2.595 399 T HA -0.186 4.315 4.350 0.252 0.000 0.264 399 T C 1.555 176.127 174.700 -0.214 0.000 1.058 399 T CA 1.262 63.100 62.100 -0.438 0.000 1.166 399 T CB -0.398 68.255 68.868 -0.358 0.000 0.863 399 T HN 0.548 nan 8.240 nan 0.000 0.415 400 W N 1.201 122.468 121.300 -0.055 0.000 2.355 400 W HA -0.096 4.727 4.660 0.271 0.000 0.309 400 W C 2.957 179.567 176.519 0.152 0.000 1.206 400 W CA 0.666 58.038 57.345 0.045 0.000 1.284 400 W CB -0.499 28.946 29.460 -0.026 0.000 1.145 400 W HN 0.192 nan 8.180 nan 0.000 0.502 401 Q N 0.115 120.076 119.800 0.268 0.000 2.096 401 Q HA -0.163 4.328 4.340 0.252 0.000 0.204 401 Q C 1.927 178.045 176.000 0.196 0.000 0.982 401 Q CA 2.609 58.528 55.803 0.193 0.000 0.850 401 Q CB -0.896 27.899 28.738 0.095 0.000 0.901 401 Q HN 0.143 nan 8.270 nan 0.000 0.422 402 T N -0.630 114.028 114.554 0.172 0.000 2.821 402 T HA -0.129 4.372 4.350 0.252 0.000 0.267 402 T C 1.014 175.909 174.700 0.325 0.000 1.046 402 T CA 1.021 63.280 62.100 0.264 0.000 1.139 402 T CB -0.513 68.501 68.868 0.244 0.000 0.871 402 T HN 0.522 nan 8.240 nan 0.000 0.454 403 W N 2.354 123.719 121.300 0.109 0.000 2.335 403 W HA -0.102 4.697 4.660 0.232 0.000 0.311 403 W C 2.067 178.619 176.519 0.055 0.000 1.213 403 W CA 1.114 58.508 57.345 0.081 0.000 1.274 403 W CB -0.161 29.327 29.460 0.046 0.000 1.148 403 W HN 0.121 nan 8.180 nan 0.000 0.498 404 K N -0.298 120.200 120.400 0.164 0.000 2.097 404 K HA -0.165 4.306 4.320 0.252 0.000 0.205 404 K C 1.624 178.142 176.600 -0.138 0.000 1.050 404 K CA 1.665 57.910 56.287 -0.070 0.000 0.938 404 K CB -0.430 32.139 32.500 0.115 0.000 0.718 404 K HN 0.016 nan 8.250 nan 0.000 0.442 405 D N 0.868 121.241 120.400 -0.045 0.000 2.104 405 D HA -0.159 4.632 4.640 0.252 0.000 0.194 405 D C 1.884 177.910 176.300 -0.456 0.000 0.994 405 D CA 1.503 55.451 54.000 -0.087 0.000 0.830 405 D CB -0.353 40.536 40.800 0.150 0.000 0.959 405 D HN 0.190 nan 8.370 nan 0.000 0.452 406 A N 0.686 123.074 122.820 -0.720 0.000 1.892 406 A HA -0.206 4.266 4.320 0.252 0.000 0.218 406 A C 2.413 179.674 177.584 -0.539 0.000 1.188 406 A CA 1.375 52.782 52.037 -1.050 0.000 0.631 406 A CB -0.892 17.831 19.000 -0.460 0.000 0.822 406 A HN 0.251 nan 8.150 nan 0.000 0.447 407 I N -1.512 118.792 120.570 -0.444 0.000 2.394 407 I HA -0.181 4.140 4.170 0.252 0.000 0.251 407 I C 2.670 178.627 176.117 -0.267 0.000 1.136 407 I CA 1.497 62.570 61.300 -0.379 0.000 1.425 407 I CB -0.188 37.488 38.000 -0.539 0.000 1.079 407 I HN 0.348 nan 8.210 nan 0.000 0.425 408 R N 0.172 120.526 120.500 -0.242 0.000 2.148 408 R HA -0.096 4.395 4.340 0.252 0.000 0.223 408 R C 2.104 178.327 176.300 -0.129 0.000 1.088 408 R CA 1.465 57.471 56.100 -0.157 0.000 0.985 408 R CB -0.060 30.168 30.300 -0.118 0.000 0.880 408 R HN 0.195 nan 8.270 nan 0.000 0.451 409 T N 0.538 114.994 114.554 -0.164 0.000 2.809 409 T HA -0.000 4.501 4.350 0.252 0.000 0.260 409 T C 1.692 176.372 174.700 -0.033 0.000 1.039 409 T CA 1.227 63.282 62.100 -0.076 0.000 1.141 409 T CB -0.032 68.800 68.868 -0.059 0.000 0.869 409 T HN 0.130 nan 8.240 nan 0.000 0.437 410 I N 0.016 120.541 120.570 -0.075 0.000 2.315 410 I HA -0.006 4.315 4.170 0.252 0.000 0.248 410 I C 0.621 176.679 176.117 -0.099 0.000 1.117 410 I CA 0.953 62.205 61.300 -0.081 0.000 1.404 410 I CB 0.211 38.127 38.000 -0.141 0.000 1.071 410 I HN 0.096 nan 8.210 nan 0.000 0.419 411 L N 1.518 122.673 121.223 -0.113 0.000 2.502 411 L HA 0.327 4.818 4.340 0.252 0.000 0.249 411 L C -1.846 174.969 176.870 -0.093 0.000 1.446 411 L CA -1.200 53.577 54.840 -0.105 0.000 0.887 411 L CB 0.871 42.857 42.059 -0.121 0.000 1.126 411 L HN -0.184 nan 8.230 nan 0.000 0.509 412 P HA -0.126 nan 4.420 nan 0.000 0.219 412 P C 1.287 178.553 177.300 -0.056 0.000 1.150 412 P CA 1.368 64.430 63.100 -0.063 0.000 0.814 412 P CB 0.298 31.968 31.700 -0.050 0.000 0.787 413 S N 0.238 115.904 115.700 -0.056 0.000 2.383 413 S HA 0.038 4.660 4.470 0.252 0.000 0.227 413 S C 1.603 176.172 174.600 -0.051 0.000 1.026 413 S CA 0.946 59.116 58.200 -0.050 0.000 0.981 413 S CB -0.845 62.325 63.200 -0.050 0.000 0.818 413 S HN 0.206 nan 8.310 nan 0.000 0.472 414 A N -0.106 122.677 122.820 -0.063 0.000 3.308 414 A HA 0.874 5.345 4.320 0.252 0.000 0.275 414 A C 1.095 178.636 177.584 -0.073 0.000 0.950 414 A CA 0.018 52.017 52.037 -0.062 0.000 0.987 414 A CB -0.074 18.885 19.000 -0.069 0.000 1.146 414 A HN 0.490 nan 8.150 nan 0.000 0.488 415 A N 0.082 122.858 122.820 -0.074 0.000 1.897 415 A HA 0.005 4.476 4.320 0.252 0.000 0.215 415 A C 1.713 179.244 177.584 -0.087 0.000 1.181 415 A CA 1.774 53.752 52.037 -0.099 0.000 0.620 415 A CB -0.229 18.710 19.000 -0.102 0.000 0.821 415 A HN 0.546 nan 8.150 nan 0.000 0.443 416 E N 0.023 120.195 120.200 -0.046 0.000 2.085 416 E HA -0.187 4.314 4.350 0.252 0.000 0.194 416 E C 1.948 178.551 176.600 0.005 0.000 0.994 416 E CA 1.631 58.023 56.400 -0.013 0.000 0.801 416 E CB -0.139 29.569 29.700 0.014 0.000 0.743 416 E HN 0.647 nan 8.360 nan 0.000 0.453 417 E N -0.030 120.168 120.200 -0.004 0.000 2.077 417 E HA -0.172 4.329 4.350 0.252 0.000 0.193 417 E C 1.831 178.439 176.600 0.013 0.000 0.989 417 E CA 0.671 57.078 56.400 0.013 0.000 0.800 417 E CB -0.224 29.464 29.700 -0.020 0.000 0.746 417 E HN 0.136 nan 8.360 nan 0.000 0.452 418 L N 1.226 122.425 121.223 -0.040 0.000 2.056 418 L HA -0.126 4.365 4.340 0.252 0.000 0.207 418 L C 1.775 178.627 176.870 -0.030 0.000 1.078 418 L CA 1.800 56.617 54.840 -0.038 0.000 0.749 418 L CB -0.408 41.587 42.059 -0.107 0.000 0.901 418 L HN 0.095 nan 8.230 nan 0.000 0.433 419 E N -1.126 119.010 120.200 -0.107 0.000 2.070 419 E HA -0.331 4.170 4.350 0.252 0.000 0.197 419 E C 2.351 179.032 176.600 0.134 0.000 1.004 419 E CA 1.773 58.108 56.400 -0.109 0.000 0.805 419 E CB -0.526 29.122 29.700 -0.087 0.000 0.744 419 E HN 0.719 nan 8.360 nan 0.000 0.451 420 C N 0.382 119.765 119.300 0.138 0.000 2.413 420 C HA -0.207 4.404 4.460 0.252 0.000 0.277 420 C C 2.483 177.632 174.990 0.265 0.000 1.228 420 C CA 0.984 60.134 59.018 0.219 0.000 1.731 420 C CB -1.230 26.664 27.740 0.258 0.000 2.042 420 C HN 0.493 nan 8.230 nan 0.000 0.468 421 F N 2.211 122.141 119.950 -0.033 0.000 2.069 421 F HA -0.052 4.624 4.527 0.248 0.000 0.298 421 F C 2.355 178.072 175.800 -0.138 0.000 1.113 421 F CA 2.213 59.997 58.000 -0.360 0.000 1.214 421 F CB -0.951 37.760 39.000 -0.481 0.000 0.978 421 F HN 0.289 nan 8.300 nan 0.000 0.474 422 A N 0.108 122.916 122.820 -0.019 0.000 1.908 422 A HA -0.259 4.212 4.320 0.252 0.000 0.218 422 A C 2.204 179.875 177.584 0.146 0.000 1.181 422 A CA 2.016 54.083 52.037 0.050 0.000 0.627 422 A CB -1.012 18.157 19.000 0.283 0.000 0.818 422 A HN 0.546 nan 8.150 nan 0.000 0.445 423 M N -0.337 119.371 119.600 0.180 0.000 2.144 423 M HA -0.164 4.467 4.480 0.252 0.000 0.260 423 M C 0.929 177.087 176.300 -0.236 0.000 1.067 423 M CA 1.693 56.961 55.300 -0.052 0.000 1.095 423 M CB -0.516 31.944 32.600 -0.233 0.000 1.365 423 M HN 0.516 nan 8.290 nan 0.000 0.406 424 H N -1.141 118.014 119.070 0.142 0.000 2.487 424 H HA 0.414 5.122 4.556 0.254 0.000 0.290 424 H C -0.475 174.869 175.328 0.026 0.000 1.081 424 H CA -0.071 56.063 56.048 0.144 0.000 1.116 424 H CB -0.543 29.407 29.762 0.314 0.000 1.560 424 H HN 0.412 nan 8.280 nan 0.000 0.548 425 N N 0.054 118.731 118.700 -0.038 0.000 2.716 425 N HA 0.050 4.941 4.740 0.252 0.000 0.245 425 N C 0.282 175.770 175.510 -0.037 0.000 1.495 425 N CA -0.050 52.924 53.050 -0.126 0.000 0.759 425 N CB 1.255 39.436 38.487 -0.511 0.000 1.261 425 N HN 0.121 nan 8.380 nan 0.000 0.515 426 S N -2.025 113.716 115.700 0.068 0.000 2.692 426 S HA 0.133 4.754 4.470 0.252 0.000 0.269 426 S C 0.267 174.957 174.600 0.149 0.000 1.080 426 S CA -0.244 58.025 58.200 0.114 0.000 1.058 426 S CB 0.347 63.605 63.200 0.097 0.000 0.982 426 S HN 0.237 nan 8.310 nan 0.000 0.534 427 D N 0.909 121.396 120.400 0.146 0.000 2.344 427 D HA 0.451 5.242 4.640 0.252 0.000 0.244 427 D C 0.681 177.040 176.300 0.099 0.000 1.134 427 D CA -0.340 53.737 54.000 0.127 0.000 0.930 427 D CB 0.926 41.799 40.800 0.121 0.000 1.175 427 D HN 0.070 nan 8.370 nan 0.000 0.437 428 L N 1.409 122.625 121.223 -0.011 0.000 2.477 428 L HA 0.351 4.842 4.340 0.252 0.000 0.220 428 L C 1.364 177.883 176.870 -0.583 0.000 1.106 428 L CA 0.783 55.478 54.840 -0.241 0.000 0.851 428 L CB -0.797 41.223 42.059 -0.066 0.000 0.994 428 L HN 0.749 nan 8.230 nan 0.000 0.462 429 G N -0.245 108.429 108.800 -0.211 0.000 2.819 429 G HA2 -0.168 3.943 3.960 0.252 0.000 0.682 429 G HA3 -0.168 3.943 3.960 0.252 0.000 0.682 429 G C -2.554 172.325 174.900 -0.035 0.000 1.481 429 G CA -1.068 43.985 45.100 -0.078 0.000 0.904 429 G HN 0.016 nan 8.290 nan 0.000 0.563 430 P HA 0.225 nan 4.420 nan 0.000 0.263 430 P C 0.121 177.450 177.300 0.049 0.000 1.175 430 P CA 0.630 63.757 63.100 0.044 0.000 0.761 430 P CB 0.309 32.040 31.700 0.052 0.000 0.794 431 N N -0.435 118.310 118.700 0.076 0.000 2.825 431 N HA 0.434 5.325 4.740 0.252 0.000 0.253 431 N C 0.900 176.439 175.510 0.049 0.000 1.426 431 N CA -1.014 52.093 53.050 0.095 0.000 0.851 431 N CB 0.038 38.660 38.487 0.224 0.000 1.470 431 N HN 0.175 nan 8.380 nan 0.000 0.517 432 G N -1.399 107.371 108.800 -0.049 0.000 2.471 432 G HA2 -0.187 3.924 3.960 0.252 0.000 0.219 432 G HA3 -0.187 3.924 3.960 0.252 0.000 0.219 432 G C 0.395 175.199 174.900 -0.160 0.000 1.125 432 G CA 0.623 45.639 45.100 -0.140 0.000 0.775 432 G HN 0.658 nan 8.290 nan 0.000 0.548 433 H N 0.193 119.252 119.070 -0.017 0.000 2.548 433 H HA 0.141 4.849 4.556 0.254 0.000 0.265 433 H C 2.288 177.642 175.328 0.043 0.000 0.969 433 H CA 0.208 56.218 56.048 -0.063 0.000 1.155 433 H CB -0.021 29.588 29.762 -0.256 0.000 1.394 433 H HN 0.371 nan 8.280 nan 0.000 0.570 434 G N 0.844 109.745 108.800 0.169 0.000 2.203 434 G HA2 -0.332 3.779 3.960 0.252 0.000 0.263 434 G HA3 -0.332 3.779 3.960 0.252 0.000 0.263 434 G C -0.116 174.896 174.900 0.186 0.000 1.012 434 G CA 0.581 45.765 45.100 0.140 0.000 0.749 434 G HN 0.523 nan 8.290 nan 0.000 0.512 435 Y N 1.241 121.604 120.300 0.105 0.000 2.320 435 Y HA 0.712 5.413 4.550 0.252 0.000 0.334 435 Y C 0.490 176.439 175.900 0.082 0.000 1.055 435 Y CA -1.047 57.104 58.100 0.085 0.000 1.143 435 Y CB 0.758 39.279 38.460 0.102 0.000 1.193 435 Y HN 0.193 nan 8.280 nan 0.000 0.477 436 R N 4.968 125.238 120.500 -0.383 0.000 2.808 436 R HA 0.589 5.080 4.340 0.252 0.000 0.272 436 R C -1.098 174.993 176.300 -0.348 0.000 0.995 436 R CA -1.125 54.838 56.100 -0.227 0.000 0.917 436 R CB 2.086 32.330 30.300 -0.093 0.000 1.217 436 R HN 0.703 nan 8.270 nan 0.000 0.471 437 R N 0.824 121.258 120.500 -0.110 0.000 2.837 437 R HA 0.399 4.890 4.340 0.252 0.000 0.271 437 R C -0.249 176.095 176.300 0.073 0.000 0.993 437 R CA -0.934 55.161 56.100 -0.009 0.000 0.931 437 R CB 1.838 32.171 30.300 0.056 0.000 1.206 437 R HN 0.610 nan 8.270 nan 0.000 0.474 438 E N 1.194 121.468 120.200 0.123 0.000 2.369 438 E HA 0.182 4.683 4.350 0.252 0.000 0.255 438 E C -0.508 176.142 176.600 0.084 0.000 1.172 438 E CA -0.032 56.415 56.400 0.078 0.000 0.932 438 E CB 0.834 30.558 29.700 0.039 0.000 1.040 438 E HN 0.394 nan 8.360 nan 0.000 0.454 439 E N -0.490 119.766 120.200 0.093 0.000 2.400 439 E HA 0.108 4.609 4.350 0.252 0.000 0.285 439 E C -1.335 175.354 176.600 0.148 0.000 1.005 439 E CA -0.347 56.125 56.400 0.120 0.000 0.816 439 E CB 1.085 30.868 29.700 0.140 0.000 1.220 439 E HN 0.434 nan 8.360 nan 0.000 0.426 440 S N 3.064 118.883 115.700 0.198 0.000 3.614 440 S HA -0.201 4.420 4.470 0.252 0.000 0.360 440 S C 0.999 175.689 174.600 0.151 0.000 1.023 440 S CA 0.878 59.257 58.200 0.299 0.000 1.114 440 S CB -0.843 62.577 63.200 0.366 0.000 0.907 440 S HN 0.593 nan 8.310 nan 0.000 0.470 441 M N 1.536 121.179 119.600 0.072 0.000 2.296 441 M HA -0.076 4.555 4.480 0.252 0.000 0.265 441 M C 2.109 178.402 176.300 -0.010 0.000 1.064 441 M CA 1.746 57.056 55.300 0.018 0.000 1.109 441 M CB -1.119 31.467 32.600 -0.023 0.000 1.396 441 M HN 0.638 nan 8.290 nan 0.000 0.430 442 D N 0.309 120.700 120.400 -0.015 0.000 2.219 442 D HA -0.138 4.653 4.640 0.252 0.000 0.205 442 D C 1.412 177.724 176.300 0.020 0.000 0.970 442 D CA 1.071 55.057 54.000 -0.022 0.000 0.851 442 D CB -0.512 40.282 40.800 -0.009 0.000 0.943 442 D HN 0.541 nan 8.370 nan 0.000 0.488 443 I N -3.447 117.155 120.570 0.054 0.000 4.154 443 I HA 0.179 4.500 4.170 0.252 0.000 0.334 443 I C 1.873 178.006 176.117 0.027 0.000 1.371 443 I CA -0.398 60.920 61.300 0.030 0.000 1.110 443 I CB 0.246 38.252 38.000 0.010 0.000 1.085 443 I HN -0.257 nan 8.210 nan 0.000 0.398 444 Q N 2.119 121.945 119.800 0.043 0.000 2.084 444 Q HA -0.087 4.405 4.340 0.252 0.000 0.202 444 Q C -0.552 175.477 176.000 0.048 0.000 0.978 444 Q CA 2.254 58.087 55.803 0.050 0.000 0.844 444 Q CB -1.045 27.724 28.738 0.051 0.000 0.898 444 Q HN 0.357 nan 8.270 nan 0.000 0.426 445 P HA -0.122 nan 4.420 nan 0.000 0.213 445 P C 0.912 178.248 177.300 0.061 0.000 1.170 445 P CA 2.325 65.451 63.100 0.043 0.000 0.898 445 P CB -0.412 31.304 31.700 0.026 0.000 0.787 446 A N -0.661 122.189 122.820 0.049 0.000 2.067 446 A HA -0.020 4.451 4.320 0.252 0.000 0.219 446 A C 2.219 179.860 177.584 0.095 0.000 1.158 446 A CA 1.773 53.849 52.037 0.064 0.000 0.661 446 A CB -1.423 17.590 19.000 0.021 0.000 0.801 446 A HN 0.196 nan 8.150 nan 0.000 0.452 447 A N -0.350 122.514 122.820 0.074 0.000 1.872 447 A HA -0.053 4.418 4.320 0.252 0.000 0.214 447 A C 1.934 179.622 177.584 0.174 0.000 1.187 447 A CA 1.757 53.861 52.037 0.112 0.000 0.614 447 A CB -0.363 18.678 19.000 0.069 0.000 0.826 447 A HN 0.458 nan 8.150 nan 0.000 0.442 448 E N -0.468 119.808 120.200 0.127 0.000 2.274 448 E HA -0.020 4.481 4.350 0.252 0.000 0.194 448 E C 2.158 178.835 176.600 0.127 0.000 0.996 448 E CA 0.710 57.180 56.400 0.117 0.000 0.840 448 E CB -0.050 29.702 29.700 0.086 0.000 0.772 448 E HN 0.533 nan 8.360 nan 0.000 0.491 449 R N -1.155 119.434 120.500 0.148 0.000 2.100 449 R HA 0.007 4.498 4.340 0.252 0.000 0.220 449 R C 1.971 178.397 176.300 0.210 0.000 1.091 449 R CA 0.791 56.986 56.100 0.158 0.000 0.986 449 R CB -0.211 30.179 30.300 0.151 0.000 0.888 449 R HN 0.228 nan 8.270 nan 0.000 0.444 450 F N 1.152 121.168 119.950 0.110 0.000 2.171 450 F HA -0.178 4.500 4.527 0.252 0.000 0.300 450 F C 1.783 177.669 175.800 0.144 0.000 1.090 450 F CA 1.138 59.208 58.000 0.116 0.000 1.293 450 F CB -0.130 38.868 39.000 -0.004 0.000 1.013 450 F HN -0.056 nan 8.300 nan 0.000 0.486 451 L N 0.722 121.951 121.223 0.010 0.000 2.179 451 L HA -0.017 4.475 4.340 0.252 0.000 0.208 451 L C 2.365 179.262 176.870 0.044 0.000 1.096 451 L CA 1.618 56.434 54.840 -0.041 0.000 0.779 451 L CB -1.087 41.032 42.059 0.099 0.000 0.922 451 L HN 0.184 nan 8.230 nan 0.000 0.443 452 K N -0.721 119.724 120.400 0.075 0.000 2.025 452 K HA -0.120 4.351 4.320 0.252 0.000 0.207 452 K C 2.038 178.692 176.600 0.090 0.000 1.049 452 K CA 1.249 57.585 56.287 0.083 0.000 0.933 452 K CB -0.169 32.380 32.500 0.082 0.000 0.714 452 K HN 0.346 nan 8.250 nan 0.000 0.438 453 A N 0.852 123.735 122.820 0.105 0.000 1.883 453 A HA -0.206 4.265 4.320 0.252 0.000 0.217 453 A C 2.036 179.714 177.584 0.156 0.000 1.186 453 A CA 1.563 53.679 52.037 0.133 0.000 0.624 453 A CB -0.930 18.189 19.000 0.199 0.000 0.822 453 A HN 0.480 nan 8.150 nan 0.000 0.444 454 F N 0.451 120.359 119.950 -0.071 0.000 2.102 454 F HA -0.117 4.562 4.527 0.252 0.000 0.298 454 F C 1.931 177.798 175.800 0.112 0.000 1.105 454 F CA 2.078 60.058 58.000 -0.035 0.000 1.239 454 F CB -0.289 38.515 39.000 -0.327 0.000 0.991 454 F HN 0.103 nan 8.300 nan 0.000 0.474 455 K N 0.273 120.764 120.400 0.152 0.000 2.585 455 K HA -0.134 4.338 4.320 0.252 0.000 0.194 455 K C 0.480 177.138 176.600 0.096 0.000 1.037 455 K CA 1.201 57.559 56.287 0.120 0.000 0.964 455 K CB -0.260 32.306 32.500 0.111 0.000 0.787 455 K HN 0.566 nan 8.250 nan 0.000 0.488 456 E N -2.321 117.904 120.200 0.042 0.000 2.846 456 E HA 0.196 4.697 4.350 0.252 0.000 0.211 456 E C 0.641 177.206 176.600 -0.058 0.000 0.975 456 E CA 0.094 56.497 56.400 0.006 0.000 1.211 456 E CB 0.731 30.445 29.700 0.022 0.000 1.052 456 E HN 0.073 nan 8.360 nan 0.000 0.487 457 G N 1.671 110.396 108.800 -0.125 0.000 2.189 457 G HA2 -0.378 3.733 3.960 0.252 0.000 0.267 457 G HA3 -0.378 3.733 3.960 0.252 0.000 0.267 457 G C 0.227 175.069 174.900 -0.097 0.000 0.975 457 G CA 0.694 45.680 45.100 -0.190 0.000 0.644 457 G HN 0.217 nan 8.290 nan 0.000 0.537 458 K N 1.485 121.863 120.400 -0.037 0.000 2.412 458 K HA 0.354 4.826 4.320 0.252 0.000 0.281 458 K C 0.795 177.408 176.600 0.021 0.000 1.027 458 K CA -0.199 56.085 56.287 -0.006 0.000 0.989 458 K CB 0.317 32.832 32.500 0.025 0.000 0.935 458 K HN 0.483 nan 8.250 nan 0.000 0.475 459 N N 1.724 120.412 118.700 -0.020 0.000 2.297 459 N HA 0.033 4.924 4.740 0.252 0.000 0.232 459 N C -0.665 174.860 175.510 0.026 0.000 1.311 459 N CA 0.062 53.069 53.050 -0.071 0.000 0.897 459 N CB 0.039 38.414 38.487 -0.187 0.000 1.137 459 N HN 0.403 nan 8.380 nan 0.000 0.449 460 Y N -2.831 117.576 120.300 0.178 0.000 2.496 460 Y HA 0.486 5.188 4.550 0.252 0.000 0.331 460 Y C -0.025 176.001 175.900 0.210 0.000 1.140 460 Y CA -1.622 56.613 58.100 0.225 0.000 1.166 460 Y CB 0.568 39.255 38.460 0.377 0.000 1.249 460 Y HN 0.319 nan 8.280 nan 0.000 0.479 461 D N 2.063 122.693 120.400 0.383 0.000 2.383 461 D HA -0.010 4.781 4.640 0.252 0.000 0.252 461 D C 0.902 177.427 176.300 0.374 0.000 1.166 461 D CA 0.082 54.239 54.000 0.261 0.000 0.879 461 D CB 1.180 42.103 40.800 0.205 0.000 1.164 461 D HN 0.700 nan 8.370 nan 0.000 0.462 462 K N 3.508 124.043 120.400 0.224 0.000 2.103 462 K HA -0.159 4.312 4.320 0.252 0.000 0.207 462 K C 1.474 178.225 176.600 0.252 0.000 1.048 462 K CA 1.148 57.581 56.287 0.242 0.000 0.930 462 K CB -0.256 32.299 32.500 0.091 0.000 0.716 462 K HN 0.527 nan 8.250 nan 0.000 0.444 463 A N 1.170 124.092 122.820 0.170 0.000 2.015 463 A HA -0.149 4.322 4.320 0.252 0.000 0.219 463 A C 1.654 179.309 177.584 0.119 0.000 1.163 463 A CA 1.764 53.872 52.037 0.119 0.000 0.646 463 A CB -0.292 18.751 19.000 0.072 0.000 0.806 463 A HN 0.300 nan 8.150 nan 0.000 0.448 464 D N -1.315 119.188 120.400 0.172 0.000 2.183 464 D HA -0.067 4.724 4.640 0.252 0.000 0.203 464 D C 1.516 177.826 176.300 0.017 0.000 0.969 464 D CA 0.830 54.904 54.000 0.124 0.000 0.842 464 D CB -0.343 40.595 40.800 0.229 0.000 0.957 464 D HN 0.511 nan 8.370 nan 0.000 0.484 465 F N 1.474 121.396 119.950 -0.048 0.000 2.186 465 F HA -0.086 4.593 4.527 0.253 0.000 0.299 465 F C 2.205 177.899 175.800 -0.178 0.000 1.090 465 F CA 1.209 59.067 58.000 -0.237 0.000 1.307 465 F CB 0.208 39.208 39.000 0.001 0.000 1.019 465 F HN -0.146 nan 8.300 nan 0.000 0.489 466 E N -0.799 119.494 120.200 0.157 0.000 2.152 466 E HA -0.149 4.352 4.350 0.252 0.000 0.192 466 E C 2.049 178.615 176.600 -0.055 0.000 0.983 466 E CA 1.474 57.922 56.400 0.079 0.000 0.818 466 E CB -0.057 29.714 29.700 0.117 0.000 0.758 466 E HN 0.302 nan 8.360 nan 0.000 0.467 467 T N 0.593 115.096 114.554 -0.086 0.000 2.857 467 T HA -0.031 4.470 4.350 0.252 0.000 0.266 467 T C 1.744 176.311 174.700 -0.221 0.000 1.048 467 T CA 0.564 62.616 62.100 -0.079 0.000 1.139 467 T CB -0.008 68.827 68.868 -0.056 0.000 0.874 467 T HN 0.099 nan 8.240 nan 0.000 0.455 468 L N 0.722 121.675 121.223 -0.450 0.000 2.017 468 L HA -0.157 4.334 4.340 0.252 0.000 0.208 468 L C 2.819 178.993 176.870 -1.159 0.000 1.073 468 L CA 1.519 55.835 54.840 -0.873 0.000 0.745 468 L CB -0.705 40.813 42.059 -0.900 0.000 0.894 468 L HN 0.276 nan 8.230 nan 0.000 0.432 469 Q N -0.442 118.915 119.800 -0.738 0.000 2.062 469 Q HA -0.309 4.182 4.340 0.252 0.000 0.209 469 Q C 2.234 178.071 176.000 -0.271 0.000 0.996 469 Q CA 2.534 58.079 55.803 -0.430 0.000 0.859 469 Q CB -0.404 28.183 28.738 -0.252 0.000 0.920 469 Q HN 0.508 nan 8.270 nan 0.000 0.415 470 Y N 0.459 120.593 120.300 -0.275 0.000 2.207 470 Y HA -0.238 4.462 4.550 0.252 0.000 0.287 470 Y C 2.080 177.875 175.900 -0.175 0.000 1.156 470 Y CA 2.018 60.020 58.100 -0.164 0.000 1.182 470 Y CB -0.553 37.836 38.460 -0.118 0.000 0.979 470 Y HN 0.068 nan 8.280 nan 0.000 0.521 471 T N 1.189 115.441 114.554 -0.504 0.000 2.668 471 T HA -0.151 4.350 4.350 0.252 0.000 0.262 471 T C 1.513 176.002 174.700 -0.353 0.000 1.045 471 T CA 1.798 63.589 62.100 -0.515 0.000 1.152 471 T CB -0.673 67.904 68.868 -0.485 0.000 0.864 471 T HN 0.288 nan 8.240 nan 0.000 0.419 472 F N 1.694 121.470 119.950 -0.289 0.000 2.087 472 F HA -0.101 4.577 4.527 0.250 0.000 0.299 472 F C 2.501 178.161 175.800 -0.234 0.000 1.100 472 F CA 0.772 58.605 58.000 -0.277 0.000 1.226 472 F CB -1.259 37.584 39.000 -0.261 0.000 0.983 472 F HN 0.292 nan 8.300 nan 0.000 0.479 473 E N 0.117 120.276 120.200 -0.070 0.000 2.085 473 E HA -0.281 4.220 4.350 0.252 0.000 0.194 473 E C 2.426 178.959 176.600 -0.113 0.000 0.994 473 E CA 1.382 57.734 56.400 -0.080 0.000 0.801 473 E CB -0.028 29.626 29.700 -0.077 0.000 0.743 473 E HN 0.151 nan 8.360 nan 0.000 0.453 474 R N 0.172 120.530 120.500 -0.236 0.000 2.090 474 R HA -0.002 4.489 4.340 0.252 0.000 0.228 474 R C 2.240 178.533 176.300 -0.011 0.000 1.110 474 R CA 1.445 57.429 56.100 -0.194 0.000 0.973 474 R CB -0.260 29.789 30.300 -0.419 0.000 0.869 474 R HN 0.232 nan 8.270 nan 0.000 0.440 475 M N 0.244 119.848 119.600 0.006 0.000 2.106 475 M HA -0.216 4.415 4.480 0.252 0.000 0.259 475 M C 1.980 178.362 176.300 0.138 0.000 1.068 475 M CA 1.991 57.360 55.300 0.115 0.000 1.100 475 M CB -0.253 32.182 32.600 -0.275 0.000 1.351 475 M HN 0.059 nan 8.290 nan 0.000 0.404 476 K N 0.110 120.523 120.400 0.022 0.000 2.103 476 K HA -0.111 4.361 4.320 0.252 0.000 0.204 476 K C 1.781 178.414 176.600 0.054 0.000 1.052 476 K CA 1.178 57.484 56.287 0.032 0.000 0.945 476 K CB -0.130 32.364 32.500 -0.009 0.000 0.722 476 K HN 0.444 nan 8.250 nan 0.000 0.443 477 E N 0.510 120.733 120.200 0.039 0.000 2.153 477 E HA -0.129 4.372 4.350 0.252 0.000 0.194 477 E C 1.983 178.612 176.600 0.049 0.000 0.988 477 E CA 1.124 57.544 56.400 0.033 0.000 0.811 477 E CB 0.068 29.779 29.700 0.019 0.000 0.746 477 E HN 0.133 nan 8.360 nan 0.000 0.466 478 S N 0.665 116.427 115.700 0.102 0.000 2.348 478 S HA -0.074 4.547 4.470 0.252 0.000 0.219 478 S C 2.160 176.790 174.600 0.050 0.000 1.033 478 S CA 0.756 59.017 58.200 0.103 0.000 0.974 478 S CB -0.197 63.133 63.200 0.218 0.000 0.868 478 S HN 0.383 nan 8.310 nan 0.000 0.459 479 A N 2.498 125.406 122.820 0.147 0.000 1.873 479 A HA -0.215 4.256 4.320 0.252 0.000 0.218 479 A C 1.815 179.383 177.584 -0.026 0.000 1.193 479 A CA 1.975 54.049 52.037 0.061 0.000 0.629 479 A CB -0.915 18.225 19.000 0.233 0.000 0.826 479 A HN 0.377 nan 8.150 nan 0.000 0.447 480 D N -0.175 120.233 120.400 0.013 0.000 2.144 480 D HA -0.102 4.689 4.640 0.252 0.000 0.199 480 D C 1.894 178.174 176.300 -0.033 0.000 0.984 480 D CA 1.186 55.182 54.000 -0.006 0.000 0.834 480 D CB -0.313 40.493 40.800 0.011 0.000 0.955 480 D HN 0.550 nan 8.370 nan 0.000 0.465 481 I N 0.474 121.024 120.570 -0.034 0.000 2.353 481 I HA -0.182 4.139 4.170 0.252 0.000 0.248 481 I C 2.441 178.509 176.117 -0.082 0.000 1.119 481 I CA 0.435 61.708 61.300 -0.046 0.000 1.417 481 I CB -0.084 37.897 38.000 -0.032 0.000 1.078 481 I HN -0.029 nan 8.210 nan 0.000 0.421 482 L N 0.375 121.526 121.223 -0.121 0.000 2.017 482 L HA -0.238 4.253 4.340 0.252 0.000 0.208 482 L C 2.576 179.339 176.870 -0.178 0.000 1.073 482 L CA 1.500 56.228 54.840 -0.187 0.000 0.745 482 L CB -0.546 41.323 42.059 -0.317 0.000 0.894 482 L HN 0.263 nan 8.230 nan 0.000 0.432 483 L N -1.057 120.065 121.223 -0.169 0.000 2.127 483 L HA -0.236 4.255 4.340 0.252 0.000 0.211 483 L C 2.168 178.982 176.870 -0.094 0.000 1.089 483 L CA 1.031 55.784 54.840 -0.146 0.000 0.757 483 L CB -0.267 41.723 42.059 -0.115 0.000 0.899 483 L HN 0.377 nan 8.230 nan 0.000 0.434 484 M N -1.338 118.216 119.600 -0.076 0.000 2.371 484 M HA 0.099 4.730 4.480 0.252 0.000 0.246 484 M C 0.481 176.746 176.300 -0.059 0.000 1.103 484 M CA 0.098 55.366 55.300 -0.054 0.000 1.010 484 M CB -0.736 31.841 32.600 -0.038 0.000 1.457 484 M HN 0.148 nan 8.290 nan 0.000 0.486 485 N N 1.998 120.652 118.700 -0.078 0.000 2.475 485 N HA 0.017 4.908 4.740 0.252 0.000 0.267 485 N C 0.485 175.952 175.510 -0.072 0.000 1.169 485 N CA 0.710 53.714 53.050 -0.077 0.000 0.947 485 N CB 1.181 39.611 38.487 -0.095 0.000 1.061 485 N HN 0.209 nan 8.380 nan 0.000 0.466 486 T N -0.203 114.316 114.554 -0.059 0.000 3.092 486 T HA 0.085 4.586 4.350 0.252 0.000 0.258 486 T C 1.138 175.804 174.700 -0.056 0.000 1.031 486 T CA -0.247 61.821 62.100 -0.054 0.000 0.925 486 T CB 0.169 69.012 68.868 -0.042 0.000 1.036 486 T HN 0.642 nan 8.240 nan 0.000 0.544 487 E N 1.827 121.990 120.200 -0.061 0.000 2.107 487 E HA -0.074 4.427 4.350 0.252 0.000 0.191 487 E C 0.566 177.124 176.600 -0.070 0.000 0.982 487 E CA 0.543 56.907 56.400 -0.060 0.000 0.809 487 E CB 0.167 29.831 29.700 -0.060 0.000 0.756 487 E HN 0.394 nan 8.360 nan 0.000 0.459 488 N N 0.301 118.950 118.700 -0.084 0.000 2.762 488 N HA 0.084 4.975 4.740 0.252 0.000 0.252 488 N C -0.309 175.141 175.510 -0.100 0.000 1.269 488 N CA -0.176 52.816 53.050 -0.097 0.000 0.799 488 N CB 0.817 39.234 38.487 -0.116 0.000 1.173 488 N HN 0.020 nan 8.380 nan 0.000 0.516 489 K N 1.008 121.358 120.400 -0.084 0.000 2.097 489 K HA -0.004 4.467 4.320 0.252 0.000 0.205 489 K C -1.057 175.493 176.600 -0.083 0.000 1.050 489 K CA 1.016 57.257 56.287 -0.077 0.000 0.938 489 K CB -0.422 32.043 32.500 -0.058 0.000 0.718 489 K HN 0.334 nan 8.250 nan 0.000 0.442 490 P HA -0.186 nan 4.420 nan 0.000 0.215 490 P C 1.469 178.702 177.300 -0.111 0.000 1.153 490 P CA 0.904 63.946 63.100 -0.096 0.000 0.853 490 P CB 0.051 31.680 31.700 -0.119 0.000 0.788 491 L N -0.885 120.257 121.223 -0.135 0.000 2.012 491 L HA -0.163 4.328 4.340 0.252 0.000 0.210 491 L C 1.993 178.778 176.870 -0.141 0.000 1.073 491 L CA 2.030 56.781 54.840 -0.148 0.000 0.748 491 L CB -1.226 40.736 42.059 -0.161 0.000 0.891 491 L HN -0.146 nan 8.230 nan 0.000 0.431 492 I N -0.991 119.498 120.570 -0.134 0.000 2.226 492 I HA -0.203 4.118 4.170 0.252 0.000 0.245 492 I C 2.612 178.660 176.117 -0.115 0.000 1.100 492 I CA 1.106 62.319 61.300 -0.145 0.000 1.374 492 I CB -1.512 36.406 38.000 -0.136 0.000 1.057 492 I HN 0.101 nan 8.210 nan 0.000 0.413 493 V N 1.098 120.964 119.914 -0.079 0.000 2.332 493 V HA -0.265 4.006 4.120 0.252 0.000 0.248 493 V C 2.456 178.535 176.094 -0.025 0.000 1.055 493 V CA 1.736 64.011 62.300 -0.042 0.000 1.038 493 V CB -0.735 31.075 31.823 -0.021 0.000 0.651 493 V HN 0.449 nan 8.190 nan 0.000 0.450 494 E N 0.346 120.516 120.200 -0.050 0.000 2.072 494 E HA -0.178 4.323 4.350 0.252 0.000 0.191 494 E C 2.138 178.681 176.600 -0.096 0.000 0.985 494 E CA 1.809 58.171 56.400 -0.063 0.000 0.801 494 E CB -0.222 29.412 29.700 -0.109 0.000 0.750 494 E HN 0.807 nan 8.360 nan 0.000 0.452 495 I N -1.561 118.950 120.570 -0.099 0.000 3.030 495 I HA 0.009 4.330 4.170 0.252 0.000 0.270 495 I C 1.880 178.013 176.117 0.026 0.000 1.211 495 I CA 0.473 61.757 61.300 -0.025 0.000 1.479 495 I CB -0.300 37.612 38.000 -0.147 0.000 1.105 495 I HN -0.129 nan 8.210 nan 0.000 0.447 496 T N 2.893 117.398 114.554 -0.082 0.000 2.594 496 T HA -0.156 4.346 4.350 0.252 0.000 0.266 496 T C -0.277 174.333 174.700 -0.149 0.000 1.070 496 T CA 2.904 64.889 62.100 -0.191 0.000 1.166 496 T CB -1.392 67.393 68.868 -0.137 0.000 0.862 496 T HN 0.366 nan 8.240 nan 0.000 0.436 497 P HA -0.102 nan 4.420 nan 0.000 0.215 497 P C 1.378 178.637 177.300 -0.068 0.000 1.157 497 P CA 1.139 64.206 63.100 -0.056 0.000 0.868 497 P CB -0.221 31.300 31.700 -0.299 0.000 0.788 498 W N -0.760 120.550 121.300 0.016 0.000 2.363 498 W HA -0.091 4.732 4.660 0.271 0.000 0.296 498 W C 1.962 178.603 176.519 0.204 0.000 1.212 498 W CA 0.693 58.117 57.345 0.132 0.000 1.260 498 W CB -1.021 28.551 29.460 0.187 0.000 1.131 498 W HN -0.195 nan 8.180 nan 0.000 0.530 499 V N -0.113 119.884 119.914 0.137 0.000 2.407 499 V HA -0.309 3.962 4.120 0.252 0.000 0.248 499 V C 2.198 178.333 176.094 0.068 0.000 1.055 499 V CA 1.778 64.019 62.300 -0.098 0.000 1.049 499 V CB -1.024 30.511 31.823 -0.479 0.000 0.662 499 V HN 0.181 nan 8.190 nan 0.000 0.455 500 H N -0.512 118.607 119.070 0.082 0.000 2.389 500 H HA -0.127 4.582 4.556 0.253 0.000 0.299 500 H C 2.354 177.725 175.328 0.071 0.000 1.081 500 H CA 1.899 57.977 56.048 0.051 0.000 1.345 500 H CB -0.060 29.703 29.762 0.001 0.000 1.393 500 H HN 0.410 nan 8.280 nan 0.000 0.520 501 Q N 0.199 120.122 119.800 0.205 0.000 2.230 501 Q HA -0.070 4.421 4.340 0.252 0.000 0.202 501 Q C 2.030 178.134 176.000 0.173 0.000 0.963 501 Q CA 0.678 56.552 55.803 0.118 0.000 0.866 501 Q CB -0.336 28.420 28.738 0.031 0.000 0.931 501 Q HN 0.343 nan 8.270 nan 0.000 0.452 502 F N 0.344 120.372 119.950 0.130 0.000 2.206 502 F HA 0.016 4.697 4.527 0.257 0.000 0.298 502 F C 1.964 177.809 175.800 0.076 0.000 1.090 502 F CA 1.432 59.527 58.000 0.158 0.000 1.323 502 F CB 0.011 39.236 39.000 0.375 0.000 1.028 502 F HN 0.015 nan 8.300 nan 0.000 0.492 503 K N 0.590 121.094 120.400 0.174 0.000 2.031 503 K HA -0.109 4.362 4.320 0.252 0.000 0.205 503 K C 2.097 178.642 176.600 -0.092 0.000 1.049 503 K CA 1.685 57.983 56.287 0.017 0.000 0.939 503 K CB -0.416 32.143 32.500 0.098 0.000 0.717 503 K HN 0.365 nan 8.250 nan 0.000 0.438 504 L N 0.882 122.074 121.223 -0.051 0.000 2.021 504 L HA -0.257 4.234 4.340 0.252 0.000 0.215 504 L C 2.441 179.184 176.870 -0.212 0.000 1.074 504 L CA 1.942 56.711 54.840 -0.119 0.000 0.760 504 L CB -0.917 41.096 42.059 -0.077 0.000 0.889 504 L HN 0.373 nan 8.230 nan 0.000 0.433 505 T N -0.169 114.259 114.554 -0.210 0.000 2.684 505 T HA -0.235 4.266 4.350 0.252 0.000 0.267 505 T C 1.951 176.371 174.700 -0.468 0.000 1.036 505 T CA 1.539 63.460 62.100 -0.299 0.000 1.148 505 T CB -0.331 68.392 68.868 -0.241 0.000 0.863 505 T HN 0.491 nan 8.240 nan 0.000 0.436 506 A N 1.278 123.814 122.820 -0.474 0.000 1.969 506 A HA -0.085 4.386 4.320 0.252 0.000 0.218 506 A C 2.201 179.475 177.584 -0.516 0.000 1.169 506 A CA 1.396 53.108 52.037 -0.542 0.000 0.635 506 A CB -0.441 18.352 19.000 -0.346 0.000 0.810 506 A HN 0.580 nan 8.150 nan 0.000 0.445 507 E N -0.929 119.048 120.200 -0.371 0.000 2.072 507 E HA -0.160 4.342 4.350 0.252 0.000 0.190 507 E C 2.025 178.365 176.600 -0.433 0.000 0.982 507 E CA 1.217 57.417 56.400 -0.333 0.000 0.803 507 E CB -0.250 29.289 29.700 -0.270 0.000 0.755 507 E HN 0.732 nan 8.360 nan 0.000 0.453 508 M N 0.576 119.899 119.600 -0.461 0.000 2.159 508 M HA -0.103 4.528 4.480 0.252 0.000 0.263 508 M C 2.128 178.114 176.300 -0.522 0.000 1.063 508 M CA 1.930 56.949 55.300 -0.469 0.000 1.110 508 M CB -0.162 32.185 32.600 -0.421 0.000 1.374 508 M HN 0.142 nan 8.290 nan 0.000 0.411 509 G N 0.024 108.351 108.800 -0.788 0.000 2.421 509 G HA2 -0.216 3.895 3.960 0.252 0.000 0.216 509 G HA3 -0.216 3.895 3.960 0.252 0.000 0.216 509 G C 1.234 175.745 174.900 -0.648 0.000 1.171 509 G CA 0.968 45.360 45.100 -1.179 0.000 0.775 509 G HN 0.593 nan 8.290 nan 0.000 0.543 510 E N 0.219 120.145 120.200 -0.457 0.000 2.058 510 E HA -0.145 4.356 4.350 0.252 0.000 0.194 510 E C 2.516 179.051 176.600 -0.109 0.000 0.997 510 E CA 1.125 57.455 56.400 -0.116 0.000 0.801 510 E CB -0.036 29.611 29.700 -0.088 0.000 0.746 510 E HN 0.293 nan 8.360 nan 0.000 0.450 511 E N 0.277 120.357 120.200 -0.200 0.000 2.150 511 E HA -0.113 4.388 4.350 0.252 0.000 0.193 511 E C 2.267 178.797 176.600 -0.116 0.000 0.985 511 E CA 0.572 56.870 56.400 -0.170 0.000 0.814 511 E CB -0.107 29.411 29.700 -0.304 0.000 0.752 511 E HN 0.137 nan 8.360 nan 0.000 0.466 512 V N 1.471 121.306 119.914 -0.131 0.000 2.453 512 V HA -0.187 4.084 4.120 0.252 0.000 0.247 512 V C 2.490 178.610 176.094 0.042 0.000 1.048 512 V CA 1.060 63.345 62.300 -0.025 0.000 1.049 512 V CB -0.464 31.337 31.823 -0.038 0.000 0.672 512 V HN 0.203 nan 8.190 nan 0.000 0.457 513 L N -0.401 120.823 121.223 0.001 0.000 2.046 513 L HA -0.207 4.285 4.340 0.252 0.000 0.208 513 L C 2.608 179.645 176.870 0.279 0.000 1.077 513 L CA 1.789 56.658 54.840 0.049 0.000 0.747 513 L CB -0.645 41.276 42.059 -0.230 0.000 0.896 513 L HN 0.293 nan 8.230 nan 0.000 0.432 514 K N -0.244 120.285 120.400 0.215 0.000 2.103 514 K HA -0.188 4.283 4.320 0.252 0.000 0.207 514 K C 2.118 178.912 176.600 0.324 0.000 1.048 514 K CA 1.520 57.994 56.287 0.311 0.000 0.930 514 K CB -0.146 32.505 32.500 0.251 0.000 0.716 514 K HN 0.212 nan 8.250 nan 0.000 0.444 515 M N 0.053 119.748 119.600 0.159 0.000 2.202 515 M HA -0.187 4.444 4.480 0.252 0.000 0.262 515 M C 2.011 178.573 176.300 0.437 0.000 1.063 515 M CA 1.227 56.613 55.300 0.143 0.000 1.097 515 M CB -0.088 32.440 32.600 -0.119 0.000 1.382 515 M HN -0.038 nan 8.290 nan 0.000 0.413 516 V N 0.140 120.308 119.914 0.423 0.000 2.453 516 V HA -0.213 4.058 4.120 0.252 0.000 0.247 516 V C 2.048 178.449 176.094 0.513 0.000 1.048 516 V CA 1.687 64.299 62.300 0.521 0.000 1.049 516 V CB -0.622 31.464 31.823 0.439 0.000 0.672 516 V HN 0.471 nan 8.190 nan 0.000 0.457 517 E N 0.567 121.030 120.200 0.439 0.000 2.007 517 E HA -0.033 4.468 4.350 0.252 0.000 0.194 517 E C 1.519 178.334 176.600 0.359 0.000 0.999 517 E CA 0.820 57.412 56.400 0.320 0.000 0.811 517 E CB -0.404 29.450 29.700 0.257 0.000 0.762 517 E HN 0.607 nan 8.360 nan 0.000 0.450 518 G N 2.678 111.750 108.800 0.454 0.000 2.363 518 G HA2 -0.323 3.788 3.960 0.252 0.000 0.286 518 G HA3 -0.323 3.788 3.960 0.252 0.000 0.286 518 G C 0.580 175.724 174.900 0.406 0.000 0.975 518 G CA 0.802 46.235 45.100 0.556 0.000 1.309 518 G HN 0.208 nan 8.290 nan 0.000 0.491 519 R N 0.466 121.115 120.500 0.249 0.000 2.103 519 R HA -0.165 4.326 4.340 0.252 0.000 0.242 519 R C 1.168 177.573 176.300 0.174 0.000 1.142 519 R CA 1.872 58.039 56.100 0.113 0.000 0.960 519 R CB -0.407 29.849 30.300 -0.074 0.000 0.858 519 R HN 0.830 nan 8.270 nan 0.000 0.439 520 N N -1.352 117.496 118.700 0.247 0.000 3.418 520 N HA 0.019 4.910 4.740 0.252 0.000 0.316 520 N C 0.140 175.812 175.510 0.270 0.000 1.601 520 N CA -0.723 52.469 53.050 0.237 0.000 0.805 520 N CB 0.801 39.387 38.487 0.166 0.000 1.873 520 N HN -0.064 nan 8.380 nan 0.000 0.615 521 E N -0.332 119.965 120.200 0.161 0.000 2.033 521 E HA -0.142 4.359 4.350 0.252 0.000 0.189 521 E C 1.431 178.115 176.600 0.140 0.000 0.979 521 E CA 1.293 57.725 56.400 0.053 0.000 0.802 521 E CB -0.165 29.445 29.700 -0.150 0.000 0.763 521 E HN 0.527 nan 8.360 nan 0.000 0.449 522 S N -0.609 115.171 115.700 0.134 0.000 2.383 522 S HA -0.237 4.384 4.470 0.252 0.000 0.229 522 S C 1.983 176.680 174.600 0.161 0.000 1.030 522 S CA 1.378 59.653 58.200 0.124 0.000 1.002 522 S CB -0.531 62.736 63.200 0.112 0.000 0.829 522 S HN 0.544 nan 8.310 nan 0.000 0.467 523 Y N 0.868 121.230 120.300 0.104 0.000 2.163 523 Y HA -0.028 4.673 4.550 0.252 0.000 0.288 523 Y C 1.951 177.923 175.900 0.121 0.000 1.136 523 Y CA 1.783 59.946 58.100 0.105 0.000 1.147 523 Y CB -0.916 37.617 38.460 0.121 0.000 0.987 523 Y HN 0.386 nan 8.280 nan 0.000 0.509 524 F N 0.227 120.203 119.950 0.043 0.000 2.120 524 F HA -0.286 4.392 4.527 0.252 0.000 0.300 524 F C 1.910 177.578 175.800 -0.221 0.000 1.095 524 F CA 1.882 59.825 58.000 -0.096 0.000 1.249 524 F CB -0.456 38.492 39.000 -0.088 0.000 0.995 524 F HN 0.061 nan 8.300 nan 0.000 0.480 525 L N -0.384 120.845 121.223 0.009 0.000 2.141 525 L HA -0.155 4.336 4.340 0.252 0.000 0.209 525 L C 2.573 179.411 176.870 -0.054 0.000 1.094 525 L CA 1.065 55.874 54.840 -0.050 0.000 0.763 525 L CB -0.517 41.537 42.059 -0.008 0.000 0.908 525 L HN 0.045 nan 8.230 nan 0.000 0.437 526 R N -0.210 120.221 120.500 -0.115 0.000 2.073 526 R HA -0.125 4.366 4.340 0.252 0.000 0.234 526 R C 2.347 178.542 176.300 -0.175 0.000 1.134 526 R CA 1.039 57.057 56.100 -0.137 0.000 0.952 526 R CB -0.123 30.085 30.300 -0.153 0.000 0.850 526 R HN 0.153 nan 8.270 nan 0.000 0.433 527 K N 0.094 120.302 120.400 -0.319 0.000 2.057 527 K HA -0.202 4.269 4.320 0.252 0.000 0.207 527 K C 1.988 178.476 176.600 -0.187 0.000 1.049 527 K CA 1.432 57.548 56.287 -0.286 0.000 0.931 527 K CB -0.652 31.588 32.500 -0.433 0.000 0.714 527 K HN 0.285 nan 8.250 nan 0.000 0.440 528 Y N 2.715 122.785 120.300 -0.384 0.000 2.165 528 Y HA -0.213 4.488 4.550 0.252 0.000 0.286 528 Y C 1.809 177.651 175.900 -0.097 0.000 1.155 528 Y CA 1.587 59.537 58.100 -0.250 0.000 1.164 528 Y CB -0.223 38.028 38.460 -0.347 0.000 0.978 528 Y HN 0.109 nan 8.280 nan 0.000 0.513 529 N N -0.689 117.983 118.700 -0.047 0.000 2.188 529 N HA -0.205 4.687 4.740 0.252 0.000 0.184 529 N C 1.851 177.285 175.510 -0.127 0.000 1.018 529 N CA 1.686 54.667 53.050 -0.116 0.000 0.858 529 N CB -0.779 37.698 38.487 -0.016 0.000 0.989 529 N HN 0.640 nan 8.380 nan 0.000 0.426 530 H N 0.215 119.158 119.070 -0.211 0.000 2.387 530 H HA -0.024 4.683 4.556 0.252 0.000 0.299 530 H C 1.797 176.969 175.328 -0.260 0.000 1.090 530 H CA 0.915 56.837 56.048 -0.210 0.000 1.332 530 H CB 0.407 30.056 29.762 -0.189 0.000 1.386 530 H HN -0.086 nan 8.280 nan 0.000 0.516 531 V N 1.153 120.928 119.914 -0.231 0.000 2.295 531 V HA -0.246 4.025 4.120 0.252 0.000 0.246 531 V C 2.385 178.226 176.094 -0.420 0.000 1.049 531 V CA 1.611 63.670 62.300 -0.401 0.000 1.024 531 V CB -0.354 31.199 31.823 -0.450 0.000 0.648 531 V HN 0.347 nan 8.190 nan 0.000 0.447 532 K N 0.597 120.739 120.400 -0.430 0.000 2.089 532 K HA -0.167 4.304 4.320 0.252 0.000 0.210 532 K C 2.166 178.595 176.600 -0.285 0.000 1.048 532 K CA 1.877 57.941 56.287 -0.372 0.000 0.926 532 K CB -0.994 31.291 32.500 -0.358 0.000 0.714 532 K HN 0.527 nan 8.250 nan 0.000 0.448 533 A N 0.479 123.161 122.820 -0.230 0.000 1.930 533 A HA 0.010 4.481 4.320 0.252 0.000 0.215 533 A C 2.336 179.805 177.584 -0.193 0.000 1.176 533 A CA 0.673 52.591 52.037 -0.198 0.000 0.632 533 A CB -0.394 18.541 19.000 -0.110 0.000 0.819 533 A HN 0.171 nan 8.150 nan 0.000 0.445 534 L N -0.606 120.499 121.223 -0.195 0.000 2.046 534 L HA -0.261 4.230 4.340 0.252 0.000 0.208 534 L C 2.876 179.625 176.870 -0.203 0.000 1.077 534 L CA 1.527 56.237 54.840 -0.216 0.000 0.747 534 L CB -0.593 41.278 42.059 -0.315 0.000 0.896 534 L HN 0.487 nan 8.230 nan 0.000 0.432 535 Q N -0.453 119.205 119.800 -0.236 0.000 2.096 535 Q HA -0.292 4.199 4.340 0.252 0.000 0.204 535 Q C 2.254 178.205 176.000 -0.082 0.000 0.982 535 Q CA 1.722 57.425 55.803 -0.166 0.000 0.850 535 Q CB -0.144 28.479 28.738 -0.191 0.000 0.901 535 Q HN 0.573 nan 8.270 nan 0.000 0.422 536 Q N 0.135 119.803 119.800 -0.219 0.000 2.119 536 Q HA -0.167 4.324 4.340 0.252 0.000 0.201 536 Q C 2.063 178.012 176.000 -0.084 0.000 0.972 536 Q CA 1.040 56.623 55.803 -0.366 0.000 0.847 536 Q CB 0.093 28.393 28.738 -0.730 0.000 0.903 536 Q HN 0.429 nan 8.270 nan 0.000 0.433 537 Q N -0.114 119.627 119.800 -0.098 0.000 2.124 537 Q HA -0.123 4.368 4.340 0.252 0.000 0.202 537 Q C 2.027 178.063 176.000 0.059 0.000 0.977 537 Q CA 1.090 56.879 55.803 -0.024 0.000 0.850 537 Q CB -0.058 28.630 28.738 -0.083 0.000 0.901 537 Q HN 0.464 nan 8.270 nan 0.000 0.429 538 M N -0.489 119.127 119.600 0.026 0.000 2.159 538 M HA -0.151 4.480 4.480 0.252 0.000 0.263 538 M C 1.957 178.308 176.300 0.086 0.000 1.063 538 M CA 1.320 56.639 55.300 0.031 0.000 1.110 538 M CB -0.271 32.322 32.600 -0.011 0.000 1.374 538 M HN 0.186 nan 8.290 nan 0.000 0.411 539 F N 0.092 120.048 119.950 0.009 0.000 2.146 539 F HA -0.251 4.428 4.527 0.253 0.000 0.298 539 F C 2.328 178.150 175.800 0.036 0.000 1.096 539 F CA 1.425 59.453 58.000 0.046 0.000 1.275 539 F CB -0.508 38.596 39.000 0.174 0.000 1.008 539 F HN 0.054 nan 8.300 nan 0.000 0.480 540 Y N 1.002 121.362 120.300 0.100 0.000 2.128 540 Y HA -0.256 4.446 4.550 0.252 0.000 0.284 540 Y C 2.191 178.005 175.900 -0.143 0.000 1.154 540 Y CA 2.163 60.243 58.100 -0.033 0.000 1.149 540 Y CB -0.652 37.801 38.460 -0.011 0.000 0.976 540 Y HN 0.130 nan 8.280 nan 0.000 0.505 541 I N 0.047 120.567 120.570 -0.084 0.000 2.226 541 I HA -0.298 4.023 4.170 0.252 0.000 0.245 541 I C 2.004 177.930 176.117 -0.318 0.000 1.100 541 I CA 1.996 63.169 61.300 -0.211 0.000 1.374 541 I CB -0.512 37.432 38.000 -0.092 0.000 1.057 541 I HN 0.231 nan 8.210 nan 0.000 0.413 542 D N 0.232 120.457 120.400 -0.292 0.000 2.310 542 D HA -0.159 4.632 4.640 0.252 0.000 0.212 542 D C 1.887 177.958 176.300 -0.382 0.000 0.965 542 D CA 0.956 54.767 54.000 -0.315 0.000 0.879 542 D CB 0.212 40.865 40.800 -0.245 0.000 0.921 542 D HN 0.273 nan 8.370 nan 0.000 0.510 543 Q N -1.328 118.175 119.800 -0.496 0.000 2.247 543 Q HA 0.140 4.631 4.340 0.252 0.000 0.211 543 Q C 1.254 177.015 176.000 -0.398 0.000 0.861 543 Q CA 0.606 56.131 55.803 -0.463 0.000 0.949 543 Q CB 1.123 29.516 28.738 -0.576 0.000 1.115 543 Q HN 0.434 nan 8.270 nan 0.000 0.507 544 T N -4.169 110.114 114.554 -0.450 0.000 2.954 544 T HA 0.239 4.740 4.350 0.252 0.000 0.252 544 T C 0.970 175.500 174.700 -0.283 0.000 0.983 544 T CA -0.190 61.665 62.100 -0.408 0.000 0.941 544 T CB 0.371 68.845 68.868 -0.657 0.000 1.141 544 T HN -0.111 nan 8.240 nan 0.000 0.500 545 S N 2.766 118.293 115.700 -0.289 0.000 2.617 545 S HA 0.528 5.149 4.470 0.252 0.000 0.283 545 S C 0.256 174.729 174.600 -0.211 0.000 1.189 545 S CA -0.453 57.606 58.200 -0.234 0.000 1.036 545 S CB 0.932 63.956 63.200 -0.292 0.000 1.014 545 S HN 0.529 nan 8.310 nan 0.000 0.522 546 N N 1.623 120.247 118.700 -0.127 0.000 2.727 546 N HA -0.163 4.728 4.740 0.252 0.000 0.249 546 N C -0.827 174.663 175.510 -0.035 0.000 1.048 546 N CA 0.349 53.376 53.050 -0.038 0.000 0.714 546 N CB -0.852 37.594 38.487 -0.069 0.000 0.959 546 N HN 0.498 nan 8.380 nan 0.000 0.544 547 Q N 0.780 120.547 119.800 -0.055 0.000 2.664 547 Q HA 0.119 4.610 4.340 0.252 0.000 0.223 547 Q C 0.254 176.236 176.000 -0.030 0.000 1.298 547 Q CA -0.079 55.687 55.803 -0.063 0.000 0.965 547 Q CB -0.522 28.162 28.738 -0.090 0.000 1.510 547 Q HN 0.714 nan 8.270 nan 0.000 0.567 548 N N -0.111 118.588 118.700 -0.002 0.000 2.476 548 N HA 0.369 5.260 4.740 0.252 0.000 0.276 548 N C -2.252 173.187 175.510 -0.118 0.000 1.204 548 N CA -1.598 51.452 53.050 -0.001 0.000 0.974 548 N CB 0.604 39.161 38.487 0.117 0.000 1.204 548 N HN -0.120 nan 8.380 nan 0.000 0.543 549 P HA 0.046 nan 4.420 nan 0.000 0.237 549 P C -0.330 176.596 177.300 -0.624 0.000 1.178 549 P CA 0.949 63.693 63.100 -0.593 0.000 0.766 549 P CB -0.038 31.054 31.700 -1.013 0.000 0.876 550 Y N -1.211 119.106 120.300 0.028 0.000 2.569 550 Y HA 0.287 4.990 4.550 0.254 0.000 0.278 550 Y C 0.719 176.641 175.900 0.036 0.000 1.130 550 Y CA 0.098 58.216 58.100 0.029 0.000 1.280 550 Y CB -0.317 38.162 38.460 0.033 0.000 1.379 550 Y HN -0.262 nan 8.280 nan 0.000 0.508 551 Q N 1.590 121.512 119.800 0.202 0.000 2.932 551 Q HA 0.320 4.811 4.340 0.252 0.000 0.248 551 Q C -2.863 173.201 176.000 0.107 0.000 0.982 551 Q CA -2.163 53.723 55.803 0.138 0.000 0.730 551 Q CB 1.553 30.386 28.738 0.158 0.000 1.249 551 Q HN 0.070 nan 8.270 nan 0.000 0.476 552 P HA 0.435 nan 4.420 nan 0.000 0.274 552 P C 0.418 177.698 177.300 -0.034 0.000 1.231 552 P CA 0.558 63.657 63.100 -0.003 0.000 0.790 552 P CB 1.349 33.016 31.700 -0.055 0.000 0.951 553 G N 0.042 108.789 108.800 -0.088 0.000 2.500 553 G HA2 -0.012 4.099 3.960 0.252 0.000 0.209 553 G HA3 -0.012 4.099 3.960 0.252 0.000 0.209 553 G C -1.567 173.182 174.900 -0.251 0.000 1.283 553 G CA -0.393 44.597 45.100 -0.183 0.000 0.960 553 G HN 0.515 nan 8.290 nan 0.000 0.528 554 V N 1.730 121.447 119.914 -0.328 0.000 2.462 554 V HA 0.565 4.836 4.120 0.252 0.000 0.288 554 V C -0.449 175.481 176.094 -0.272 0.000 1.020 554 V CA -1.024 60.942 62.300 -0.556 0.000 0.857 554 V CB 1.513 32.844 31.823 -0.820 0.000 1.013 554 V HN 0.743 nan 8.190 nan 0.000 0.431 555 K N 2.038 122.365 120.400 -0.121 0.000 2.203 555 K HA 0.870 5.342 4.320 0.252 0.000 0.251 555 K C -0.394 176.190 176.600 -0.027 0.000 0.944 555 K CA -0.581 55.621 56.287 -0.143 0.000 0.829 555 K CB 2.583 34.888 32.500 -0.326 0.000 1.125 555 K HN 0.642 nan 8.250 nan 0.000 0.430 556 T N -1.081 113.488 114.554 0.025 0.000 2.885 556 T HA 0.435 4.937 4.350 0.252 0.000 0.322 556 T C -1.138 173.642 174.700 0.133 0.000 1.387 556 T CA 0.243 62.433 62.100 0.149 0.000 1.041 556 T CB 0.887 69.937 68.868 0.303 0.000 1.287 556 T HN 0.700 nan 8.240 nan 0.000 0.491 557 A N 1.772 124.703 122.820 0.185 0.000 2.596 557 A HA -0.173 4.298 4.320 0.252 0.000 0.300 557 A C 1.336 178.985 177.584 0.108 0.000 1.495 557 A CA 2.195 54.329 52.037 0.162 0.000 0.769 557 A CB -2.554 16.508 19.000 0.105 0.000 1.047 557 A HN 1.634 nan 8.150 nan 0.000 0.436 558 T N -2.908 111.722 114.554 0.127 0.000 3.043 558 T HA 0.039 4.540 4.350 0.252 0.000 0.263 558 T C 1.631 176.407 174.700 0.126 0.000 1.094 558 T CA 1.119 63.294 62.100 0.124 0.000 1.127 558 T CB -0.031 68.952 68.868 0.191 0.000 0.905 558 T HN 0.709 nan 8.240 nan 0.000 0.490 559 R N 0.422 121.003 120.500 0.135 0.000 2.062 559 R HA 0.111 4.602 4.340 0.252 0.000 0.226 559 R C 1.648 178.008 176.300 0.099 0.000 1.125 559 R CA 1.195 57.365 56.100 0.118 0.000 0.966 559 R CB 0.058 30.430 30.300 0.120 0.000 0.861 559 R HN 0.354 nan 8.270 nan 0.000 0.433 560 V N -0.395 119.579 119.914 0.100 0.000 3.054 560 V HA 0.040 4.311 4.120 0.252 0.000 0.227 560 V C 2.069 178.204 176.094 0.069 0.000 1.252 560 V CA 0.241 62.592 62.300 0.085 0.000 1.279 560 V CB -0.102 31.776 31.823 0.091 0.000 1.118 560 V HN 0.163 nan 8.190 nan 0.000 0.504 561 I N 0.839 121.441 120.570 0.053 0.000 2.099 561 I HA -0.269 4.052 4.170 0.252 0.000 0.239 561 I C 2.563 178.684 176.117 0.008 0.000 1.066 561 I CA 2.087 63.405 61.300 0.030 0.000 1.324 561 I CB -0.366 37.620 38.000 -0.023 0.000 1.037 561 I HN 0.283 nan 8.210 nan 0.000 0.401 562 K N 1.291 121.688 120.400 -0.004 0.000 2.057 562 K HA -0.132 4.339 4.320 0.252 0.000 0.207 562 K C -0.722 175.881 176.600 0.006 0.000 1.049 562 K CA 1.611 57.882 56.287 -0.026 0.000 0.931 562 K CB -1.211 31.281 32.500 -0.013 0.000 0.714 562 K HN 0.129 nan 8.250 nan 0.000 0.440 563 P HA -0.115 nan 4.420 nan 0.000 0.218 563 P C 1.188 178.528 177.300 0.067 0.000 1.149 563 P CA 0.913 64.046 63.100 0.056 0.000 0.817 563 P CB 0.013 31.754 31.700 0.068 0.000 0.785 564 L N -1.181 120.085 121.223 0.071 0.000 2.072 564 L HA -0.067 4.424 4.340 0.252 0.000 0.205 564 L C 2.104 179.029 176.870 0.092 0.000 1.079 564 L CA 1.718 56.619 54.840 0.101 0.000 0.752 564 L CB -0.958 41.169 42.059 0.113 0.000 0.906 564 L HN -0.154 nan 8.230 nan 0.000 0.436 565 I N -0.149 120.441 120.570 0.032 0.000 2.252 565 I HA -0.241 4.080 4.170 0.252 0.000 0.245 565 I C 1.997 178.134 176.117 0.032 0.000 1.102 565 I CA 1.258 62.545 61.300 -0.022 0.000 1.385 565 I CB -0.543 37.358 38.000 -0.165 0.000 1.064 565 I HN 0.287 nan 8.210 nan 0.000 0.414 566 D N 0.806 121.225 120.400 0.032 0.000 2.117 566 D HA -0.140 4.652 4.640 0.252 0.000 0.197 566 D C 2.371 178.770 176.300 0.165 0.000 0.987 566 D CA 1.277 55.323 54.000 0.078 0.000 0.829 566 D CB -0.172 40.658 40.800 0.050 0.000 0.961 566 D HN 0.273 nan 8.370 nan 0.000 0.460 567 R N -0.121 120.456 120.500 0.128 0.000 2.090 567 R HA 0.012 4.503 4.340 0.252 0.000 0.228 567 R C 2.285 178.671 176.300 0.143 0.000 1.110 567 R CA 1.127 57.303 56.100 0.127 0.000 0.973 567 R CB -0.292 30.071 30.300 0.105 0.000 0.869 567 R HN 0.089 nan 8.270 nan 0.000 0.440 568 T N 1.099 115.745 114.554 0.154 0.000 2.746 568 T HA -0.159 4.342 4.350 0.252 0.000 0.267 568 T C 1.329 176.143 174.700 0.191 0.000 1.039 568 T CA 1.257 63.441 62.100 0.141 0.000 1.142 568 T CB -0.289 68.658 68.868 0.131 0.000 0.866 568 T HN 0.162 nan 8.240 nan 0.000 0.444 569 F N 2.394 122.376 119.950 0.053 0.000 2.075 569 F HA -0.035 4.644 4.527 0.252 0.000 0.297 569 F C 2.482 178.340 175.800 0.097 0.000 1.113 569 F CA 1.145 59.181 58.000 0.059 0.000 1.218 569 F CB -0.813 38.188 39.000 0.001 0.000 0.984 569 F HN 0.140 nan 8.300 nan 0.000 0.472 570 A N -0.603 122.255 122.820 0.062 0.000 1.933 570 A HA -0.167 4.304 4.320 0.252 0.000 0.218 570 A C 2.160 179.667 177.584 -0.129 0.000 1.175 570 A CA 2.276 54.278 52.037 -0.059 0.000 0.628 570 A CB -1.411 17.630 19.000 0.068 0.000 0.814 570 A HN 0.489 nan 8.150 nan 0.000 0.444 571 T N -0.066 114.439 114.554 -0.082 0.000 2.770 571 T HA -0.105 4.397 4.350 0.252 0.000 0.263 571 T C 2.018 176.485 174.700 -0.389 0.000 1.039 571 T CA 1.959 63.902 62.100 -0.261 0.000 1.142 571 T CB -0.772 68.066 68.868 -0.051 0.000 0.868 571 T HN 0.587 nan 8.240 nan 0.000 0.435 572 V N 0.333 120.272 119.914 0.042 0.000 2.427 572 V HA -0.063 4.208 4.120 0.252 0.000 0.248 572 V C 2.462 178.705 176.094 0.249 0.000 1.051 572 V CA 1.009 63.480 62.300 0.285 0.000 1.048 572 V CB -1.405 30.753 31.823 0.557 0.000 0.666 572 V HN 0.282 nan 8.190 nan 0.000 0.456 573 V N 0.706 120.654 119.914 0.057 0.000 2.332 573 V HA -0.311 3.960 4.120 0.252 0.000 0.248 573 V C 2.730 178.850 176.094 0.043 0.000 1.055 573 V CA 2.777 65.093 62.300 0.026 0.000 1.038 573 V CB -0.861 30.782 31.823 -0.301 0.000 0.651 573 V HN 0.689 nan 8.190 nan 0.000 0.450 574 K N -0.562 119.791 120.400 -0.079 0.000 2.026 574 K HA -0.187 4.284 4.320 0.252 0.000 0.208 574 K C 2.090 178.729 176.600 0.065 0.000 1.048 574 K CA 1.845 58.094 56.287 -0.063 0.000 0.929 574 K CB -0.246 32.141 32.500 -0.189 0.000 0.713 574 K HN 0.345 nan 8.250 nan 0.000 0.439 575 F N 0.306 120.290 119.950 0.057 0.000 2.171 575 F HA -0.095 4.583 4.527 0.252 0.000 0.300 575 F C 2.150 177.959 175.800 0.015 0.000 1.090 575 F CA 0.622 58.628 58.000 0.010 0.000 1.293 575 F CB -1.039 37.962 39.000 0.002 0.000 1.013 575 F HN 0.065 nan 8.300 nan 0.000 0.486 576 F N 1.360 121.357 119.950 0.078 0.000 2.113 576 F HA -0.219 4.459 4.527 0.252 0.000 0.297 576 F C 2.157 177.977 175.800 0.033 0.000 1.103 576 F CA 1.557 59.524 58.000 -0.056 0.000 1.248 576 F CB -0.466 38.188 39.000 -0.575 0.000 0.999 576 F HN -0.153 nan 8.300 nan 0.000 0.475 577 N N 0.549 119.353 118.700 0.173 0.000 2.104 577 N HA -0.197 4.694 4.740 0.252 0.000 0.190 577 N C 1.801 177.260 175.510 -0.086 0.000 1.024 577 N CA 1.590 54.650 53.050 0.018 0.000 0.853 577 N CB -0.650 37.860 38.487 0.037 0.000 1.008 577 N HN 0.497 nan 8.380 nan 0.000 0.424 578 Q N 0.465 120.247 119.800 -0.031 0.000 2.030 578 Q HA -0.142 4.349 4.340 0.252 0.000 0.204 578 Q C 2.060 177.962 176.000 -0.163 0.000 0.986 578 Q CA 1.521 57.288 55.803 -0.061 0.000 0.843 578 Q CB -0.087 28.658 28.738 0.012 0.000 0.904 578 Q HN 0.380 nan 8.270 nan 0.000 0.420 579 K N -0.212 120.047 120.400 -0.235 0.000 2.103 579 K HA -0.091 4.380 4.320 0.252 0.000 0.204 579 K C 0.923 177.130 176.600 -0.654 0.000 1.052 579 K CA 1.021 57.035 56.287 -0.455 0.000 0.945 579 K CB 0.116 32.287 32.500 -0.549 0.000 0.722 579 K HN 0.095 nan 8.250 nan 0.000 0.443 580 F N 1.328 120.976 119.950 -0.504 0.000 2.641 580 F HA 0.264 4.942 4.527 0.252 0.000 0.302 580 F C -0.345 175.231 175.800 -0.374 0.000 1.098 580 F CA -0.326 57.353 58.000 -0.534 0.000 1.318 580 F CB -0.297 38.107 39.000 -0.993 0.000 1.035 580 F HN 0.075 nan 8.300 nan 0.000 0.551 581 N N 0.524 119.106 118.700 -0.196 0.000 2.707 581 N HA -0.199 4.692 4.740 0.252 0.000 0.253 581 N C -0.131 175.195 175.510 -0.307 0.000 0.998 581 N CA 0.158 53.084 53.050 -0.207 0.000 0.751 581 N CB -0.603 37.805 38.487 -0.132 0.000 0.920 581 N HN 0.355 nan 8.380 nan 0.000 0.539 582 A N -0.394 122.249 122.820 -0.294 0.000 2.261 582 A HA 0.681 5.152 4.320 0.252 0.000 0.323 582 A C -0.028 177.267 177.584 -0.481 0.000 1.107 582 A CA -0.462 51.421 52.037 -0.256 0.000 0.883 582 A CB 0.670 19.707 19.000 0.063 0.000 1.251 582 A HN 0.502 nan 8.150 nan 0.000 0.502 583 H N -0.263 118.856 119.070 0.082 0.000 2.587 583 H HA 0.343 5.050 4.556 0.252 0.000 0.245 583 H C -0.656 174.713 175.328 0.068 0.000 1.238 583 H CA -0.422 55.667 56.048 0.069 0.000 0.963 583 H CB -0.056 29.740 29.762 0.057 0.000 1.904 583 H HN 0.377 nan 8.280 nan 0.000 0.584 584 L N 1.450 122.733 121.223 0.100 0.000 2.543 584 L HA -0.053 4.438 4.340 0.252 0.000 0.285 584 L C 0.591 177.539 176.870 0.129 0.000 1.236 584 L CA 0.354 55.203 54.840 0.015 0.000 0.871 584 L CB 0.361 42.252 42.059 -0.281 0.000 1.121 584 L HN 0.459 nan 8.230 nan 0.000 0.501 585 D N 1.928 122.478 120.400 0.251 0.000 2.308 585 D HA 0.272 5.063 4.640 0.252 0.000 0.251 585 D C 0.502 176.980 176.300 0.297 0.000 1.127 585 D CA -0.127 54.022 54.000 0.248 0.000 0.876 585 D CB 1.716 42.654 40.800 0.230 0.000 1.176 585 D HN 0.534 nan 8.370 nan 0.000 0.446 586 A N 3.118 126.050 122.820 0.188 0.000 2.238 586 A HA 0.140 4.611 4.320 0.252 0.000 0.210 586 A C 1.076 178.840 177.584 0.301 0.000 1.179 586 A CA 0.382 52.507 52.037 0.146 0.000 0.827 586 A CB -0.798 18.227 19.000 0.042 0.000 0.856 586 A HN 0.696 nan 8.150 nan 0.000 0.488 587 T N -1.762 112.945 114.554 0.255 0.000 2.932 587 T HA 0.250 4.751 4.350 0.252 0.000 0.312 587 T C 1.033 175.860 174.700 0.212 0.000 1.071 587 T CA 0.699 62.912 62.100 0.189 0.000 1.128 587 T CB 0.954 69.877 68.868 0.093 0.000 0.984 587 T HN 0.431 nan 8.240 nan 0.000 0.549 588 T N -1.614 113.010 114.554 0.116 0.000 2.990 588 T HA 0.208 4.709 4.350 0.252 0.000 0.249 588 T C 0.080 174.743 174.700 -0.062 0.000 1.039 588 T CA -0.186 61.924 62.100 0.016 0.000 1.036 588 T CB 0.195 69.100 68.868 0.061 0.000 0.994 588 T HN 0.592 nan 8.240 nan 0.000 0.489 589 D N 1.152 121.545 120.400 -0.012 0.000 2.192 589 D HA 0.312 5.103 4.640 0.252 0.000 0.246 589 D C -1.154 175.134 176.300 -0.020 0.000 1.042 589 D CA -0.620 53.381 54.000 0.003 0.000 0.847 589 D CB 1.341 42.164 40.800 0.038 0.000 1.186 589 D HN 0.236 nan 8.370 nan 0.000 0.461 590 Y N 2.334 122.550 120.300 -0.141 0.000 2.610 590 Y HA 0.214 4.915 4.550 0.251 0.000 0.332 590 Y C -0.450 175.172 175.900 -0.463 0.000 1.201 590 Y CA -0.029 57.894 58.100 -0.295 0.000 1.465 590 Y CB 0.538 38.781 38.460 -0.361 0.000 1.283 590 Y HN 0.245 nan 8.280 nan 0.000 0.563 591 M N 10.118 128.916 119.600 -1.336 0.000 2.149 591 M HA 0.381 5.012 4.480 0.252 0.000 0.273 591 M C -2.363 173.127 176.300 -1.350 0.000 0.972 591 M CA -2.485 52.131 55.300 -1.140 0.000 0.984 591 M CB 1.755 34.074 32.600 -0.468 0.000 1.699 591 M HN 0.368 nan 8.290 nan 0.000 0.462 592 P HA 0.039 nan 4.420 nan 0.000 0.224 592 P C -0.378 176.640 177.300 -0.471 0.000 1.157 592 P CA 1.051 63.680 63.100 -0.785 0.000 0.799 592 P CB 0.056 31.440 31.700 -0.527 0.000 0.809 593 H N -0.250 118.695 119.070 -0.209 0.000 2.509 593 H HA 0.456 5.163 4.556 0.252 0.000 0.359 593 H C 0.383 175.636 175.328 -0.125 0.000 1.253 593 H CA -0.466 55.511 56.048 -0.117 0.000 1.373 593 H CB 0.910 30.632 29.762 -0.067 0.000 1.555 593 H HN -0.178 nan 8.280 nan 0.000 0.586 594 K N 0.994 121.427 120.400 0.056 0.000 2.328 594 K HA 0.405 4.876 4.320 0.252 0.000 0.246 594 K C -0.807 175.810 176.600 0.028 0.000 0.955 594 K CA -0.916 55.379 56.287 0.013 0.000 0.817 594 K CB 2.427 34.934 32.500 0.012 0.000 1.208 594 K HN 0.352 nan 8.250 nan 0.000 0.432 606 P HA 0.317 nan 4.420 nan 0.000 0.278 606 P C -0.242 177.065 177.300 0.011 0.000 1.238 606 P CA -0.291 62.813 63.100 0.008 0.000 0.794 606 P CB 1.373 33.085 31.700 0.019 0.000 0.955 607 L N 1.632 122.861 121.223 0.011 0.000 2.453 607 L HA 0.227 4.718 4.340 0.252 0.000 0.261 607 L C 1.005 177.907 176.870 0.053 0.000 1.179 607 L CA -0.087 54.773 54.840 0.033 0.000 0.813 607 L CB 0.156 42.240 42.059 0.041 0.000 1.110 607 L HN 0.432 nan 8.230 nan 0.000 0.466 608 Q N 0.479 120.324 119.800 0.076 0.000 2.484 608 Q HA 0.609 5.100 4.340 0.252 0.000 0.285 608 Q C -1.533 174.537 176.000 0.116 0.000 1.097 608 Q CA -0.793 55.067 55.803 0.095 0.000 0.802 608 Q CB 3.149 31.931 28.738 0.073 0.000 1.444 608 Q HN 0.282 nan 8.270 nan 0.000 0.429 609 V N 2.081 122.070 119.914 0.125 0.000 2.444 609 V HA 0.422 4.693 4.120 0.252 0.000 0.294 609 V C -0.973 175.121 176.094 0.000 0.000 1.022 609 V CA -0.736 61.620 62.300 0.095 0.000 0.850 609 V CB 1.571 33.500 31.823 0.177 0.000 0.992 609 V HN 0.521 nan 8.190 nan 0.000 0.426 610 K N 3.814 124.208 120.400 -0.010 0.000 2.535 610 K HA 0.809 5.280 4.320 0.252 0.000 0.253 610 K C 0.508 177.073 176.600 -0.058 0.000 0.953 610 K CA 0.289 56.552 56.287 -0.040 0.000 0.863 610 K CB 1.546 34.036 32.500 -0.017 0.000 1.111 610 K HN 0.928 nan 8.250 nan 0.000 0.431 611 A N 3.452 126.221 122.820 -0.085 0.000 5.395 611 A HA -0.347 4.124 4.320 0.252 0.000 0.324 611 A C 0.742 178.281 177.584 -0.076 0.000 1.813 611 A CA 1.767 53.752 52.037 -0.087 0.000 0.714 611 A CB -1.434 17.516 19.000 -0.084 0.000 1.374 611 A HN 0.876 nan 8.150 nan 0.000 0.390 612 N N 1.358 120.015 118.700 -0.072 0.000 2.322 612 N HA 0.164 5.056 4.740 0.252 0.000 0.216 612 N C 0.175 175.636 175.510 -0.082 0.000 1.144 612 N CA 0.473 53.474 53.050 -0.081 0.000 0.830 612 N CB -0.141 38.302 38.487 -0.073 0.000 1.034 612 N HN 0.681 nan 8.380 nan 0.000 0.484 613 R N -0.264 120.201 120.500 -0.059 0.000 2.604 613 R HA 0.621 5.112 4.340 0.252 0.000 0.287 613 R C -0.932 175.357 176.300 -0.019 0.000 0.970 613 R CA -0.853 55.221 56.100 -0.044 0.000 0.946 613 R CB 2.320 32.603 30.300 -0.028 0.000 1.127 613 R HN -0.122 nan 8.270 nan 0.000 0.473 614 V N 4.500 124.404 119.914 -0.016 0.000 2.444 614 V HA 0.458 4.730 4.120 0.252 0.000 0.294 614 V C -0.778 175.355 176.094 0.065 0.000 1.022 614 V CA -0.849 61.465 62.300 0.023 0.000 0.850 614 V CB 1.324 33.112 31.823 -0.058 0.000 0.992 614 V HN 0.572 nan 8.190 nan 0.000 0.426 615 L N 3.448 124.724 121.223 0.088 0.000 2.393 615 L HA 0.796 5.287 4.340 0.252 0.000 0.260 615 L C -0.748 176.180 176.870 0.097 0.000 1.002 615 L CA -0.755 54.157 54.840 0.121 0.000 0.818 615 L CB 1.908 44.028 42.059 0.101 0.000 1.369 615 L HN 0.432 nan 8.230 nan 0.000 0.412 616 I N 1.158 121.783 120.570 0.093 0.000 2.371 616 I HA 0.277 4.598 4.170 0.252 0.000 0.290 616 I C 0.386 176.521 176.117 0.030 0.000 1.028 616 I CA -0.401 60.904 61.300 0.010 0.000 1.345 616 I CB 1.303 39.226 38.000 -0.127 0.000 1.407 616 I HN 0.695 nan 8.210 nan 0.000 0.501 617 S N 7.319 123.035 115.700 0.026 0.000 2.784 617 S HA 0.007 4.628 4.470 0.252 0.000 0.322 617 S C -1.697 172.922 174.600 0.030 0.000 1.234 617 S CA -0.831 57.389 58.200 0.034 0.000 1.064 617 S CB -0.528 62.691 63.200 0.031 0.000 0.787 617 S HN 0.454 nan 8.310 nan 0.000 0.506 632 E N 0.436 120.702 120.200 0.111 0.000 2.275 632 E HA 0.638 5.139 4.350 0.252 0.000 0.270 632 E C -1.826 174.851 176.600 0.127 0.000 0.882 632 E CA -0.457 56.032 56.400 0.148 0.000 0.758 632 E CB 2.414 32.207 29.700 0.156 0.000 1.195 632 E HN 0.424 nan 8.360 nan 0.000 0.419 633 I N 2.916 123.573 120.570 0.145 0.000 2.412 633 I HA 0.300 4.621 4.170 0.252 0.000 0.296 633 I C -0.159 175.990 176.117 0.053 0.000 0.987 633 I CA -0.560 60.795 61.300 0.091 0.000 1.180 633 I CB 1.827 39.879 38.000 0.086 0.000 1.340 633 I HN 0.478 nan 8.210 nan 0.000 0.455 634 E N 7.282 127.466 120.200 -0.027 0.000 2.220 634 E HA 0.419 4.920 4.350 0.252 0.000 0.256 634 E C -1.339 175.155 176.600 -0.176 0.000 0.881 634 E CA -0.617 55.638 56.400 -0.242 0.000 0.766 634 E CB 1.281 30.842 29.700 -0.231 0.000 1.187 634 E HN 0.519 nan 8.360 nan 0.000 0.419 635 L N 3.522 124.608 121.223 -0.228 0.000 2.436 635 L HA 0.099 4.590 4.340 0.252 0.000 0.265 635 L C 1.498 178.418 176.870 0.085 0.000 1.168 635 L CA -0.455 54.322 54.840 -0.105 0.000 0.815 635 L CB 0.519 42.489 42.059 -0.148 0.000 1.109 635 L HN 0.700 nan 8.230 nan 0.000 0.462 636 D N 0.314 120.977 120.400 0.437 0.000 2.351 636 D HA -0.021 4.770 4.640 0.252 0.000 0.216 636 D C 0.343 176.725 176.300 0.138 0.000 0.968 636 D CA 1.057 55.203 54.000 0.243 0.000 0.899 636 D CB 0.250 41.184 40.800 0.224 0.000 0.907 636 D HN 0.532 nan 8.370 nan 0.000 0.514 637 A N -0.828 122.074 122.820 0.136 0.000 2.515 637 A HA 0.598 5.069 4.320 0.252 0.000 0.299 637 A C -1.222 176.215 177.584 -0.245 0.000 1.179 637 A CA -0.909 51.049 52.037 -0.131 0.000 0.656 637 A CB 0.522 19.329 19.000 -0.321 0.000 1.306 637 A HN 0.075 nan 8.150 nan 0.000 0.459 638 I N 0.977 121.338 120.570 -0.348 0.000 2.371 638 I HA 0.420 4.741 4.170 0.252 0.000 0.290 638 I C -1.153 174.684 176.117 -0.466 0.000 1.028 638 I CA 0.094 61.248 61.300 -0.243 0.000 1.345 638 I CB 0.446 38.370 38.000 -0.127 0.000 1.407 638 I HN 0.547 nan 8.210 nan 0.000 0.501 639 Y N 6.236 126.528 120.300 -0.013 0.000 2.570 639 Y HA 0.441 5.142 4.550 0.252 0.000 0.345 639 Y C -2.394 173.502 175.900 -0.007 0.000 1.014 639 Y CA -2.879 55.215 58.100 -0.009 0.000 1.063 639 Y CB 1.419 39.867 38.460 -0.021 0.000 1.272 639 Y HN 0.377 nan 8.280 nan 0.000 0.477 640 P HA 0.161 nan 4.420 nan 0.000 0.276 640 P C -0.147 177.203 177.300 0.083 0.000 1.243 640 P CA -0.130 63.026 63.100 0.092 0.000 0.768 640 P CB 0.639 32.380 31.700 0.069 0.000 0.856 641 G N 2.254 111.086 108.800 0.053 0.000 2.395 641 G HA2 0.179 4.290 3.960 0.252 0.000 0.283 641 G HA3 0.179 4.290 3.960 0.252 0.000 0.283 641 G C 0.450 175.354 174.900 0.007 0.000 1.178 641 G CA -0.094 45.021 45.100 0.026 0.000 0.837 641 G HN 0.352 nan 8.290 nan 0.000 0.518 642 E N 0.342 120.536 120.200 -0.010 0.000 2.094 642 E HA 0.155 4.656 4.350 0.252 0.000 0.193 642 E C 0.767 177.351 176.600 -0.026 0.000 0.950 642 E CA 0.854 57.244 56.400 -0.017 0.000 0.842 642 E CB 0.339 30.024 29.700 -0.024 0.000 0.816 642 E HN 0.822 nan 8.360 nan 0.000 0.465 643 N N -1.812 116.866 118.700 -0.037 0.000 3.322 643 N HA 0.296 5.187 4.740 0.252 0.000 0.233 643 N C -1.665 173.805 175.510 -0.068 0.000 1.399 643 N CA -0.675 52.345 53.050 -0.049 0.000 0.894 643 N CB 0.855 39.313 38.487 -0.048 0.000 1.440 643 N HN -0.085 nan 8.380 nan 0.000 0.503 644 I N -0.049 120.465 120.570 -0.092 0.000 2.465 644 I HA 0.385 4.706 4.170 0.252 0.000 0.291 644 I C -0.727 175.286 176.117 -0.173 0.000 1.014 644 I CA -0.562 60.652 61.300 -0.145 0.000 1.093 644 I CB 1.982 39.877 38.000 -0.174 0.000 1.267 644 I HN 0.437 nan 8.210 nan 0.000 0.431 645 Q N 5.824 125.501 119.800 -0.204 0.000 2.337 645 Q HA 0.738 5.229 4.340 0.252 0.000 0.266 645 Q C -1.217 174.594 176.000 -0.316 0.000 1.023 645 Q CA -0.672 55.010 55.803 -0.203 0.000 0.829 645 Q CB 3.241 31.903 28.738 -0.126 0.000 1.306 645 Q HN 0.531 nan 8.270 nan 0.000 0.449 646 I N 1.373 121.746 120.570 -0.327 0.000 2.730 646 I HA 0.433 4.754 4.170 0.252 0.000 0.298 646 I C -0.993 174.887 176.117 -0.394 0.000 1.089 646 I CA -0.796 60.238 61.300 -0.443 0.000 1.041 646 I CB 2.507 40.162 38.000 -0.574 0.000 1.235 646 I HN 0.557 nan 8.210 nan 0.000 0.423 647 N N 3.060 121.509 118.700 -0.419 0.000 2.454 647 N HA 0.618 5.510 4.740 0.252 0.000 0.291 647 N C -1.543 173.818 175.510 -0.249 0.000 1.079 647 N CA -0.354 52.512 53.050 -0.306 0.000 0.893 647 N CB 1.507 39.930 38.487 -0.106 0.000 1.512 647 N HN 0.246 nan 8.380 nan 0.000 0.497 680 L N 1.901 123.052 121.223 -0.118 0.000 2.375 680 L HA 0.834 5.325 4.340 0.252 0.000 0.271 680 L C 0.646 177.452 176.870 -0.106 0.000 1.107 680 L CA 0.075 54.857 54.840 -0.097 0.000 0.806 680 L CB 2.181 44.179 42.059 -0.101 0.000 1.146 680 L HN 0.971 nan 8.230 nan 0.000 0.447 681 S N 1.275 116.928 115.700 -0.078 0.000 2.614 681 S HA 0.803 5.424 4.470 0.252 0.000 0.259 681 S C -0.856 173.707 174.600 -0.062 0.000 1.118 681 S CA -0.690 57.464 58.200 -0.078 0.000 1.065 681 S CB 1.243 64.404 63.200 -0.063 0.000 1.121 681 S HN 0.766 nan 8.310 nan 0.000 0.458 682 A N 2.645 125.423 122.820 -0.070 0.000 2.267 682 A HA 0.834 5.306 4.320 0.252 0.000 0.315 682 A C 0.636 178.190 177.584 -0.049 0.000 1.297 682 A CA -0.371 51.633 52.037 -0.055 0.000 0.865 682 A CB 0.252 19.216 19.000 -0.060 0.000 1.165 682 A HN 1.408 nan 8.150 nan 0.000 0.513 683 G N 1.210 109.988 108.800 -0.038 0.000 2.365 683 G HA2 0.412 4.523 3.960 0.252 0.000 0.249 683 G HA3 0.412 4.523 3.960 0.252 0.000 0.249 683 G C 0.560 175.445 174.900 -0.025 0.000 1.288 683 G CA -0.401 44.681 45.100 -0.031 0.000 0.887 683 G HN 0.737 nan 8.290 nan 0.000 0.524 684 L N 1.013 122.223 121.223 -0.022 0.000 2.477 684 L HA 0.113 4.604 4.340 0.252 0.000 0.220 684 L C 1.297 178.163 176.870 -0.006 0.000 1.106 684 L CA 0.127 54.959 54.840 -0.014 0.000 0.851 684 L CB -0.189 41.864 42.059 -0.011 0.000 0.994 684 L HN 0.650 nan 8.230 nan 0.000 0.462 685 Q N 0.713 120.510 119.800 -0.006 0.000 2.463 685 Q HA -0.221 4.270 4.340 0.252 0.000 0.299 685 Q C -0.092 175.910 176.000 0.004 0.000 1.353 685 Q CA 0.246 56.048 55.803 -0.002 0.000 0.828 685 Q CB -0.822 27.914 28.738 -0.004 0.000 1.157 685 Q HN 0.232 nan 8.270 nan 0.000 0.436 686 K N -4.446 115.958 120.400 0.008 0.000 3.407 686 K HA -0.231 4.240 4.320 0.252 0.000 0.312 686 K C 0.061 176.673 176.600 0.020 0.000 1.302 686 K CA 1.224 57.520 56.287 0.016 0.000 0.931 686 K CB -2.147 30.361 32.500 0.014 0.000 1.257 686 K HN 0.681 nan 8.250 nan 0.000 0.454 687 A N 1.970 124.800 122.820 0.017 0.000 2.546 687 A HA 0.301 4.772 4.320 0.252 0.000 0.243 687 A C -1.972 175.631 177.584 0.032 0.000 1.063 687 A CA -0.582 51.467 52.037 0.020 0.000 0.757 687 A CB -0.133 18.876 19.000 0.016 0.000 0.991 687 A HN -0.055 nan 8.150 nan 0.000 0.503 688 P HA 0.250 nan 4.420 nan 0.000 0.271 688 P C -0.622 176.710 177.300 0.053 0.000 1.233 688 P CA 0.181 63.304 63.100 0.038 0.000 0.764 688 P CB 0.900 32.614 31.700 0.023 0.000 0.825 689 V N 4.290 124.247 119.914 0.071 0.000 2.638 689 V HA 0.441 4.713 4.120 0.252 0.000 0.306 689 V C 0.563 176.710 176.094 0.088 0.000 1.052 689 V CA -0.426 61.924 62.300 0.084 0.000 0.885 689 V CB 2.003 33.869 31.823 0.071 0.000 0.999 689 V HN 0.488 nan 8.190 nan 0.000 0.424 690 K N 4.989 125.442 120.400 0.088 0.000 2.462 690 K HA 0.437 4.908 4.320 0.252 0.000 0.201 690 K C -0.428 176.041 176.600 -0.218 0.000 1.268 690 K CA 0.279 56.540 56.287 -0.043 0.000 0.933 690 K CB 0.423 32.897 32.500 -0.043 0.000 1.162 690 K HN 0.503 nan 8.250 nan 0.000 0.527 691 F N 0.817 120.793 119.950 0.044 0.000 2.522 691 F HA 0.562 5.241 4.527 0.252 0.000 0.324 691 F C -0.750 175.078 175.800 0.048 0.000 1.077 691 F CA -1.091 56.936 58.000 0.046 0.000 0.944 691 F CB 2.292 41.316 39.000 0.040 0.000 1.175 691 F HN -0.397 nan 8.300 nan 0.000 0.468 692 V N 3.204 123.256 119.914 0.229 0.000 2.567 692 V HA 0.502 4.773 4.120 0.252 0.000 0.298 692 V C -0.586 175.636 176.094 0.213 0.000 1.047 692 V CA -0.717 61.692 62.300 0.183 0.000 0.880 692 V CB 1.888 33.801 31.823 0.150 0.000 1.009 692 V HN 0.779 nan 8.190 nan 0.000 0.429 693 R N 2.921 123.531 120.500 0.184 0.000 2.919 693 R HA 0.812 5.303 4.340 0.252 0.000 0.260 693 R C -1.716 174.719 176.300 0.225 0.000 1.067 693 R CA -0.449 55.770 56.100 0.198 0.000 1.003 693 R CB 2.246 32.627 30.300 0.135 0.000 1.192 693 R HN 0.539 nan 8.270 nan 0.000 0.488 710 V N 4.881 124.781 119.914 -0.023 0.000 2.709 710 V HA 0.548 4.819 4.120 0.252 0.000 0.308 710 V C -0.946 175.117 176.094 -0.051 0.000 1.062 710 V CA -0.819 61.497 62.300 0.027 0.000 0.901 710 V CB 2.113 33.941 31.823 0.007 0.000 1.003 710 V HN 0.452 nan 8.190 nan 0.000 0.425 711 L N 4.499 125.720 121.223 -0.003 0.000 2.296 711 L HA 0.782 5.273 4.340 0.252 0.000 0.286 711 L C 0.016 176.855 176.870 -0.051 0.000 1.023 711 L CA 0.730 55.547 54.840 -0.037 0.000 0.812 711 L CB 1.802 43.853 42.059 -0.013 0.000 1.223 711 L HN 0.712 nan 8.230 nan 0.000 0.421 712 T N 6.695 121.213 114.554 -0.059 0.000 2.823 712 T HA 0.689 5.190 4.350 0.252 0.000 0.279 712 T C 0.003 174.664 174.700 -0.065 0.000 0.998 712 T CA -0.279 61.783 62.100 -0.062 0.000 0.994 712 T CB 1.066 69.903 68.868 -0.052 0.000 0.960 712 T HN 0.666 nan 8.240 nan 0.000 0.448 713 I N -0.938 119.583 120.570 -0.083 0.000 3.516 713 I HA 0.681 5.002 4.170 0.252 0.000 0.302 713 I C -0.564 175.525 176.117 -0.047 0.000 1.143 713 I CA -1.329 59.927 61.300 -0.074 0.000 1.003 713 I CB 2.004 39.901 38.000 -0.172 0.000 1.347 713 I HN 0.432 nan 8.210 nan 0.000 0.486 714 E N 1.927 122.128 120.200 0.002 0.000 2.115 714 E HA 0.452 4.953 4.350 0.252 0.000 0.282 714 E C -1.181 175.442 176.600 0.038 0.000 0.987 714 E CA -0.338 56.077 56.400 0.026 0.000 0.797 714 E CB 0.989 30.723 29.700 0.057 0.000 1.086 714 E HN 0.505 nan 8.360 nan 0.000 0.397 715 K N 0.000 120.403 120.400 0.005 0.000 2.780 715 K HA 0.000 4.471 4.320 0.252 0.000 0.191 715 K CA 0.000 56.293 56.287 0.010 0.000 0.838 715 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 715 K HN 0.000 nan 8.250 nan 0.000 0.543