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 2jiw_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 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 0.000 174.594 174.600 -0.010 0.000 1.055 4 S CA 0.000 58.205 58.200 0.009 0.000 1.107 4 S CB 0.000 63.224 63.200 0.039 0.000 0.593 5 L N 2.764 123.976 121.223 -0.020 0.000 2.341 5 L HA 0.647 5.139 4.340 0.254 0.000 0.278 5 L C -0.769 176.058 176.870 -0.072 0.000 1.005 5 L CA -0.628 54.179 54.840 -0.055 0.000 0.818 5 L CB 1.772 43.797 42.059 -0.057 0.000 1.259 5 L HN 0.500 nan 8.230 nan 0.000 0.418 6 Q N 3.581 123.300 119.800 -0.134 0.000 2.292 6 Q HA 0.427 4.920 4.340 0.254 0.000 0.270 6 Q C -2.505 173.252 176.000 -0.405 0.000 1.024 6 Q CA -1.847 53.822 55.803 -0.223 0.000 0.768 6 Q CB 2.694 31.310 28.738 -0.205 0.000 1.250 6 Q HN 0.270 nan 8.270 nan 0.000 0.447 7 P HA 0.122 nan 4.420 nan 0.000 0.270 7 P C -2.451 174.730 177.300 -0.199 0.000 1.223 7 P CA -1.030 61.898 63.100 -0.287 0.000 0.785 7 P CB -0.086 31.408 31.700 -0.343 0.000 0.923 8 P HA 0.162 nan 4.420 nan 0.000 0.276 8 P C -2.488 174.829 177.300 0.028 0.000 1.235 8 P CA -1.596 61.496 63.100 -0.014 0.000 0.772 8 P CB -0.479 31.231 31.700 0.017 0.000 0.871 9 P HA 0.064 nan 4.420 nan 0.000 0.272 9 P C 1.039 178.322 177.300 -0.029 0.000 1.240 9 P CA -0.050 63.079 63.100 0.049 0.000 0.791 9 P CB 0.783 32.497 31.700 0.023 0.000 0.978 10 Q N 0.074 119.785 119.800 -0.147 0.000 2.061 10 Q HA -0.148 4.344 4.340 0.254 0.000 0.204 10 Q C 0.887 176.807 176.000 -0.133 0.000 0.984 10 Q CA 1.691 57.328 55.803 -0.277 0.000 0.846 10 Q CB -0.017 28.308 28.738 -0.689 0.000 0.902 10 Q HN 0.601 nan 8.270 nan 0.000 0.421 11 Q N -0.075 119.674 119.800 -0.085 0.000 2.323 11 Q HA 0.496 4.988 4.340 0.254 0.000 0.271 11 Q C -1.944 174.056 176.000 0.001 0.000 1.048 11 Q CA -0.491 55.300 55.803 -0.020 0.000 0.792 11 Q CB 1.490 30.238 28.738 0.017 0.000 1.280 11 Q HN 0.107 nan 8.270 nan 0.000 0.441 12 L N 5.252 126.481 121.223 0.009 0.000 2.438 12 L HA 0.604 5.096 4.340 0.254 0.000 0.270 12 L C -1.909 174.975 176.870 0.022 0.000 0.972 12 L CA -0.299 54.551 54.840 0.017 0.000 0.831 12 L CB 1.846 43.910 42.059 0.008 0.000 1.273 12 L HN 0.689 nan 8.230 nan 0.000 0.405 13 I N 5.793 126.382 120.570 0.031 0.000 2.382 13 I HA 0.411 4.734 4.170 0.254 0.000 0.286 13 I C -0.580 175.551 176.117 0.023 0.000 1.002 13 I CA -0.885 60.433 61.300 0.030 0.000 1.135 13 I CB 1.859 39.885 38.000 0.044 0.000 1.288 13 I HN 0.362 nan 8.210 nan 0.000 0.448 14 V N 6.942 126.866 119.914 0.016 0.000 2.407 14 V HA 0.351 4.623 4.120 0.254 0.000 0.278 14 V C -0.230 175.872 176.094 0.013 0.000 1.037 14 V CA -0.343 61.964 62.300 0.011 0.000 0.900 14 V CB 1.494 33.320 31.823 0.004 0.000 0.983 14 V HN 0.600 nan 8.190 nan 0.000 0.459 15 Q N 4.432 124.240 119.800 0.013 0.000 2.230 15 Q HA 0.408 4.900 4.340 0.254 0.000 0.253 15 Q C 0.193 176.197 176.000 0.007 0.000 0.919 15 Q CA -0.433 55.378 55.803 0.013 0.000 0.908 15 Q CB 1.150 29.898 28.738 0.018 0.000 1.245 15 Q HN 0.690 nan 8.270 nan 0.000 0.437 16 N N 1.165 119.869 118.700 0.007 0.000 2.421 16 N HA 0.001 4.893 4.740 0.254 0.000 0.201 16 N C -0.391 175.120 175.510 0.002 0.000 1.198 16 N CA 0.259 53.311 53.050 0.003 0.000 0.838 16 N CB 0.519 39.008 38.487 0.003 0.000 1.011 16 N HN 0.348 nan 8.380 nan 0.000 0.463 17 K N 0.321 120.723 120.400 0.004 0.000 2.098 17 K HA 0.314 4.786 4.320 0.254 0.000 0.257 17 K C 0.652 177.251 176.600 -0.002 0.000 0.999 17 K CA -0.385 55.904 56.287 0.003 0.000 0.924 17 K CB 0.866 33.371 32.500 0.008 0.000 1.028 17 K HN -0.020 nan 8.250 nan 0.000 0.466 18 T N -1.443 113.108 114.554 -0.005 0.000 2.907 18 T HA 0.667 5.169 4.350 0.254 0.000 0.292 18 T C -0.245 174.451 174.700 -0.006 0.000 1.043 18 T CA -1.008 61.085 62.100 -0.011 0.000 1.003 18 T CB 0.736 69.592 68.868 -0.020 0.000 1.084 18 T HN 0.617 nan 8.240 nan 0.000 0.483 19 I N -1.348 119.218 120.570 -0.008 0.000 3.170 19 I HA 0.804 5.126 4.170 0.254 0.000 0.312 19 I C -1.226 174.887 176.117 -0.007 0.000 1.085 19 I CA -1.104 60.196 61.300 0.000 0.000 0.999 19 I CB 1.724 39.732 38.000 0.013 0.000 1.233 19 I HN 0.361 nan 8.210 nan 0.000 0.467 20 D N 2.642 123.043 120.400 0.003 0.000 2.225 20 D HA 0.333 5.126 4.640 0.254 0.000 0.248 20 D C -0.526 175.781 176.300 0.011 0.000 1.096 20 D CA -0.155 53.845 54.000 0.001 0.000 0.863 20 D CB 1.833 42.638 40.800 0.008 0.000 1.156 20 D HN 0.533 nan 8.370 nan 0.000 0.450 21 L N 5.347 126.569 121.223 -0.002 0.000 2.584 21 L HA 0.138 4.630 4.340 0.254 0.000 0.272 21 L C -2.056 174.837 176.870 0.038 0.000 1.195 21 L CA -0.593 54.256 54.840 0.014 0.000 0.920 21 L CB 0.041 42.089 42.059 -0.018 0.000 1.173 21 L HN 0.198 nan 8.230 nan 0.000 0.489 22 P HA 0.226 nan 4.420 nan 0.000 0.271 22 P C 0.235 177.626 177.300 0.151 0.000 1.233 22 P CA 0.827 63.993 63.100 0.110 0.000 0.764 22 P CB 0.989 32.781 31.700 0.153 0.000 0.825 23 A N 3.319 126.220 122.820 0.135 0.000 4.880 23 A HA -0.182 4.290 4.320 0.254 0.000 0.284 23 A C 0.049 177.705 177.584 0.120 0.000 2.159 23 A CA 1.026 53.123 52.037 0.099 0.000 0.716 23 A CB -2.357 16.688 19.000 0.075 0.000 1.161 23 A HN 0.697 nan 8.150 nan 0.000 0.336 24 V N -2.414 117.564 119.914 0.107 0.000 2.604 24 V HA 0.865 5.137 4.120 0.254 0.000 0.305 24 V C -0.550 175.618 176.094 0.123 0.000 1.043 24 V CA 0.013 62.351 62.300 0.063 0.000 0.888 24 V CB 1.193 33.013 31.823 -0.005 0.000 0.995 24 V HN 2.114 nan 8.190 nan 0.000 0.429 25 Y N 1.365 121.674 120.300 0.014 0.000 2.534 25 Y HA 0.802 5.505 4.550 0.255 0.000 0.345 25 Y C -0.743 175.164 175.900 0.011 0.000 1.031 25 Y CA -1.226 56.883 58.100 0.014 0.000 1.022 25 Y CB 1.821 40.291 38.460 0.016 0.000 1.292 25 Y HN 0.695 nan 8.280 nan 0.000 0.459 26 Q N 3.937 123.815 119.800 0.130 0.000 2.314 26 Q HA 0.484 4.976 4.340 0.254 0.000 0.259 26 Q C -1.187 174.944 176.000 0.218 0.000 0.951 26 Q CA -0.751 55.101 55.803 0.081 0.000 0.909 26 Q CB 2.545 31.313 28.738 0.050 0.000 1.236 26 Q HN 0.760 nan 8.270 nan 0.000 0.444 27 L N 3.180 124.543 121.223 0.233 0.000 2.260 27 L HA 0.299 4.791 4.340 0.254 0.000 0.289 27 L C -0.615 176.312 176.870 0.097 0.000 1.057 27 L CA -0.471 54.486 54.840 0.195 0.000 0.811 27 L CB 0.683 42.885 42.059 0.238 0.000 1.184 27 L HN 0.637 nan 8.230 nan 0.000 0.429 28 N N 2.875 121.618 118.700 0.073 0.000 2.457 28 N HA 0.425 5.318 4.740 0.254 0.000 0.250 28 N C 0.490 176.027 175.510 0.045 0.000 0.982 28 N CA 0.665 53.750 53.050 0.058 0.000 0.941 28 N CB 1.426 39.956 38.487 0.071 0.000 1.120 28 N HN 0.772 nan 8.380 nan 0.000 0.505 29 G N 1.899 110.722 108.800 0.038 0.000 2.159 29 G HA2 -0.216 3.896 3.960 0.254 0.000 0.227 29 G HA3 -0.216 3.896 3.960 0.254 0.000 0.227 29 G C 0.995 175.906 174.900 0.018 0.000 0.986 29 G CA 0.233 45.350 45.100 0.029 0.000 0.651 29 G HN 0.756 nan 8.290 nan 0.000 0.523 30 G N -0.025 108.787 108.800 0.021 0.000 2.479 30 G HA2 0.003 4.115 3.960 0.254 0.000 0.220 30 G HA3 0.003 4.115 3.960 0.254 0.000 0.220 30 G C 1.313 176.219 174.900 0.010 0.000 1.115 30 G CA 1.502 46.612 45.100 0.016 0.000 0.757 30 G HN 0.500 nan 8.290 nan 0.000 0.560 31 E N 0.591 120.798 120.200 0.011 0.000 2.230 31 E HA -0.029 4.473 4.350 0.254 0.000 0.192 31 E C 2.309 178.908 176.600 -0.001 0.000 0.987 31 E CA 0.983 57.386 56.400 0.005 0.000 0.841 31 E CB 0.095 29.799 29.700 0.007 0.000 0.783 31 E HN 0.825 nan 8.360 nan 0.000 0.481 32 E N 0.250 120.451 120.200 0.002 0.000 2.431 32 E HA 0.301 4.803 4.350 0.254 0.000 0.200 32 E C 0.770 177.367 176.600 -0.004 0.000 0.995 32 E CA 0.059 56.459 56.400 -0.000 0.000 0.915 32 E CB 0.339 30.044 29.700 0.008 0.000 0.930 32 E HN -0.009 nan 8.360 nan 0.000 0.496 33 A N 1.972 124.789 122.820 -0.004 0.000 2.287 33 A HA 0.160 4.633 4.320 0.254 0.000 0.273 33 A C 0.190 177.757 177.584 -0.028 0.000 1.091 33 A CA -0.606 51.427 52.037 -0.007 0.000 0.817 33 A CB 0.178 19.175 19.000 -0.004 0.000 1.069 33 A HN 0.144 nan 8.150 nan 0.000 0.492 34 N N 0.947 119.629 118.700 -0.029 0.000 2.236 34 N HA -0.016 4.876 4.740 0.254 0.000 0.274 34 N C -1.756 173.707 175.510 -0.079 0.000 1.339 34 N CA -1.112 51.897 53.050 -0.069 0.000 0.845 34 N CB 0.546 39.023 38.487 -0.017 0.000 1.091 34 N HN 0.179 nan 8.380 nan 0.000 0.489 35 P HA -0.135 nan 4.420 nan 0.000 0.218 35 P C 0.506 177.794 177.300 -0.019 0.000 1.148 35 P CA 1.544 64.573 63.100 -0.118 0.000 0.822 35 P CB 0.018 31.609 31.700 -0.181 0.000 0.784 36 H N -0.696 118.406 119.070 0.054 0.000 2.353 36 H HA -0.037 4.673 4.556 0.256 0.000 0.300 36 H C 2.051 177.543 175.328 0.272 0.000 1.090 36 H CA 0.959 57.085 56.048 0.131 0.000 1.327 36 H CB -0.448 29.299 29.762 -0.025 0.000 1.383 36 H HN 0.092 nan 8.280 nan 0.000 0.508 37 A N 0.747 123.762 122.820 0.325 0.000 1.898 37 A HA -0.113 4.360 4.320 0.254 0.000 0.216 37 A C 2.581 180.193 177.584 0.046 0.000 1.181 37 A CA 1.404 53.535 52.037 0.157 0.000 0.620 37 A CB -0.742 18.306 19.000 0.081 0.000 0.819 37 A HN 0.212 nan 8.150 nan 0.000 0.442 38 V N 0.356 120.292 119.914 0.036 0.000 2.343 38 V HA -0.289 3.983 4.120 0.254 0.000 0.247 38 V C 2.510 178.617 176.094 0.022 0.000 1.051 38 V CA 2.424 64.728 62.300 0.007 0.000 1.036 38 V CB -0.744 31.081 31.823 0.004 0.000 0.654 38 V HN 0.694 nan 8.190 nan 0.000 0.451 39 K N 0.138 120.573 120.400 0.058 0.000 2.032 39 K HA -0.190 4.282 4.320 0.254 0.000 0.209 39 K C 2.024 178.651 176.600 0.045 0.000 1.048 39 K CA 1.941 58.267 56.287 0.064 0.000 0.927 39 K CB -0.297 32.266 32.500 0.105 0.000 0.712 39 K HN 0.325 nan 8.250 nan 0.000 0.441 40 V N 1.853 121.794 119.914 0.045 0.000 2.255 40 V HA -0.285 3.988 4.120 0.254 0.000 0.247 40 V C 2.328 178.414 176.094 -0.014 0.000 1.051 40 V CA 2.037 64.335 62.300 -0.003 0.000 1.018 40 V CB -0.564 31.212 31.823 -0.078 0.000 0.641 40 V HN 0.434 nan 8.190 nan 0.000 0.445 41 L N -0.256 120.947 121.223 -0.034 0.000 2.012 41 L HA -0.269 4.223 4.340 0.254 0.000 0.210 41 L C 2.664 179.502 176.870 -0.053 0.000 1.073 41 L CA 2.024 56.828 54.840 -0.059 0.000 0.748 41 L CB -0.314 41.673 42.059 -0.120 0.000 0.891 41 L HN 0.268 nan 8.230 nan 0.000 0.431 42 K N -0.380 120.003 120.400 -0.029 0.000 2.147 42 K HA -0.214 4.258 4.320 0.254 0.000 0.205 42 K C 1.949 178.550 176.600 0.001 0.000 1.049 42 K CA 1.622 57.903 56.287 -0.009 0.000 0.936 42 K CB -0.034 32.480 32.500 0.024 0.000 0.722 42 K HN 0.358 nan 8.250 nan 0.000 0.446 43 E N 0.689 120.891 120.200 0.004 0.000 2.110 43 E HA -0.125 4.377 4.350 0.254 0.000 0.193 43 E C 1.743 178.340 176.600 -0.004 0.000 0.988 43 E CA 0.878 57.280 56.400 0.004 0.000 0.804 43 E CB 0.061 29.765 29.700 0.006 0.000 0.745 43 E HN 0.197 nan 8.360 nan 0.000 0.458 44 L N -0.191 121.028 121.223 -0.007 0.000 2.141 44 L HA -0.125 4.367 4.340 0.254 0.000 0.209 44 L C 1.359 178.215 176.870 -0.023 0.000 1.094 44 L CA 0.318 55.154 54.840 -0.008 0.000 0.763 44 L CB -0.074 42.008 42.059 0.037 0.000 0.908 44 L HN 0.174 nan 8.230 nan 0.000 0.437 45 L N -0.386 120.807 121.223 -0.051 0.000 2.629 45 L HA 0.150 4.642 4.340 0.254 0.000 0.230 45 L C 1.088 177.966 176.870 0.014 0.000 1.151 45 L CA 0.380 55.166 54.840 -0.091 0.000 0.924 45 L CB -0.825 41.042 42.059 -0.320 0.000 1.137 45 L HN -0.020 nan 8.230 nan 0.000 0.457 46 S N 0.363 116.074 115.700 0.018 0.000 2.575 46 S HA 0.288 4.910 4.470 0.254 0.000 0.295 46 S C 1.279 175.910 174.600 0.052 0.000 1.267 46 S CA 0.573 58.796 58.200 0.038 0.000 1.074 46 S CB -0.181 63.031 63.200 0.020 0.000 0.829 46 S HN 0.755 nan 8.310 nan 0.000 0.497 47 G N 4.613 113.453 108.800 0.067 0.000 2.350 47 G HA2 -0.203 3.909 3.960 0.254 0.000 0.298 47 G HA3 -0.203 3.909 3.960 0.254 0.000 0.298 47 G C 0.363 175.313 174.900 0.083 0.000 1.037 47 G CA 0.320 45.458 45.100 0.063 0.000 1.074 47 G HN 0.683 nan 8.290 nan 0.000 0.511 48 K N -0.691 119.796 120.400 0.145 0.000 2.517 48 K HA 0.209 4.682 4.320 0.254 0.000 0.210 48 K C 0.661 177.374 176.600 0.188 0.000 1.166 48 K CA -0.094 56.305 56.287 0.187 0.000 1.030 48 K CB 0.906 33.539 32.500 0.223 0.000 0.974 48 K HN 0.565 nan 8.250 nan 0.000 0.585 49 Q N 1.137 120.989 119.800 0.086 0.000 2.867 49 Q HA -0.125 4.367 4.340 0.254 0.000 0.141 49 Q C -0.667 175.009 176.000 -0.540 0.000 1.519 49 Q CA 0.393 56.124 55.803 -0.121 0.000 0.471 49 Q CB -0.686 28.004 28.738 -0.079 0.000 0.652 49 Q HN 0.426 nan 8.270 nan 0.000 0.319 50 S N 0.689 115.997 115.700 -0.653 0.000 2.586 50 S HA 0.869 5.492 4.470 0.254 0.000 0.274 50 S C 0.542 174.915 174.600 -0.378 0.000 1.281 50 S CA 0.049 57.736 58.200 -0.855 0.000 1.035 50 S CB 2.060 64.935 63.200 -0.542 0.000 0.962 50 S HN 0.922 nan 8.310 nan 0.000 0.512 51 S N 1.457 116.982 115.700 -0.292 0.000 4.174 51 S HA 0.609 5.232 4.470 0.254 0.000 0.210 51 S C 0.261 174.806 174.600 -0.091 0.000 1.163 51 S CA -0.333 57.777 58.200 -0.149 0.000 1.560 51 S CB 0.125 63.254 63.200 -0.118 0.000 1.473 51 S HN 0.663 nan 8.310 nan 0.000 0.742 52 K N 0.601 120.965 120.400 -0.059 0.000 2.648 52 K HA 0.375 4.847 4.320 0.254 0.000 0.194 52 K C -0.584 176.007 176.600 -0.014 0.000 1.721 52 K CA 0.282 56.552 56.287 -0.029 0.000 1.183 52 K CB 0.225 32.712 32.500 -0.022 0.000 1.618 52 K HN 0.610 nan 8.250 nan 0.000 0.595 53 K N -0.006 120.384 120.400 -0.018 0.000 2.210 53 K HA 0.755 5.228 4.320 0.254 0.000 0.236 53 K C 0.033 176.630 176.600 -0.004 0.000 1.016 53 K CA -0.850 55.434 56.287 -0.004 0.000 0.913 53 K CB 1.024 33.523 32.500 -0.002 0.000 1.141 53 K HN 0.176 nan 8.250 nan 0.000 0.462 54 G N 0.385 109.193 108.800 0.013 0.000 2.746 54 G HA2 -0.238 3.874 3.960 0.254 0.000 0.685 54 G HA3 -0.238 3.874 3.960 0.254 0.000 0.685 54 G C -0.462 174.470 174.900 0.054 0.000 1.350 54 G CA -0.513 44.604 45.100 0.028 0.000 0.837 54 G HN 0.725 nan 8.290 nan 0.000 0.564 55 M N 0.257 119.904 119.600 0.077 0.000 2.286 55 M HA 0.192 4.825 4.480 0.254 0.000 0.365 55 M C 0.600 176.966 176.300 0.110 0.000 1.443 55 M CA -0.232 55.122 55.300 0.090 0.000 0.951 55 M CB 0.061 32.718 32.600 0.095 0.000 1.961 55 M HN 0.846 nan 8.290 nan 0.000 0.468 56 L N 7.813 129.088 121.223 0.087 0.000 2.360 56 L HA 0.403 4.896 4.340 0.254 0.000 0.276 56 L C -0.998 175.913 176.870 0.068 0.000 1.121 56 L CA 0.484 55.377 54.840 0.088 0.000 0.845 56 L CB 0.366 42.477 42.059 0.086 0.000 1.143 56 L HN 0.586 nan 8.230 nan 0.000 0.452 57 I N 4.629 125.238 120.570 0.066 0.000 2.411 57 I HA 0.309 4.631 4.170 0.254 0.000 0.284 57 I C -0.382 175.730 176.117 -0.009 0.000 1.012 57 I CA -0.376 60.915 61.300 -0.015 0.000 1.119 57 I CB 1.383 39.336 38.000 -0.077 0.000 1.261 57 I HN 0.548 nan 8.210 nan 0.000 0.448 58 S N 7.386 123.069 115.700 -0.029 0.000 2.433 58 S HA 0.611 5.233 4.470 0.254 0.000 0.310 58 S C -0.404 174.171 174.600 -0.041 0.000 1.097 58 S CA -0.515 57.696 58.200 0.018 0.000 1.103 58 S CB 1.738 65.018 63.200 0.133 0.000 0.992 58 S HN 0.508 nan 8.310 nan 0.000 0.469 59 I N 2.519 123.077 120.570 -0.020 0.000 2.545 59 I HA 0.803 5.125 4.170 0.254 0.000 0.292 59 I C -0.094 176.029 176.117 0.010 0.000 1.040 59 I CA 0.003 61.279 61.300 -0.040 0.000 1.068 59 I CB 1.623 39.575 38.000 -0.081 0.000 1.251 59 I HN 0.821 nan 8.210 nan 0.000 0.424 60 G N 5.201 114.016 108.800 0.025 0.000 2.328 60 G HA2 0.317 4.429 3.960 0.254 0.000 0.295 60 G HA3 0.317 4.429 3.960 0.254 0.000 0.295 60 G C -2.078 172.860 174.900 0.063 0.000 1.413 60 G CA -0.717 44.409 45.100 0.044 0.000 0.817 60 G HN 0.498 nan 8.290 nan 0.000 0.546 61 E N 0.448 120.683 120.200 0.059 0.000 2.222 61 E HA 0.473 4.975 4.350 0.254 0.000 0.272 61 E C 0.251 176.895 176.600 0.074 0.000 0.982 61 E CA -0.827 55.614 56.400 0.070 0.000 0.842 61 E CB 1.564 31.294 29.700 0.050 0.000 1.144 61 E HN 0.591 nan 8.360 nan 0.000 0.397 62 K N 0.929 121.379 120.400 0.084 0.000 2.511 62 K HA -0.023 4.450 4.320 0.254 0.000 0.277 62 K C 0.713 177.341 176.600 0.047 0.000 1.025 62 K CA 1.401 57.730 56.287 0.070 0.000 1.112 62 K CB -0.299 32.238 32.500 0.062 0.000 0.859 62 K HN 0.722 nan 8.250 nan 0.000 0.485 63 G N 3.296 112.119 108.800 0.039 0.000 2.284 63 G HA2 -0.202 3.910 3.960 0.254 0.000 0.216 63 G HA3 -0.202 3.910 3.960 0.254 0.000 0.216 63 G C -0.451 174.464 174.900 0.025 0.000 1.009 63 G CA 0.028 45.143 45.100 0.025 0.000 0.625 63 G HN 0.702 nan 8.290 nan 0.000 0.501 64 D N 1.142 121.563 120.400 0.035 0.000 2.389 64 D HA 0.370 5.162 4.640 0.254 0.000 0.247 64 D C 1.543 177.864 176.300 0.035 0.000 1.128 64 D CA -0.151 53.869 54.000 0.033 0.000 0.884 64 D CB 0.971 41.796 40.800 0.041 0.000 1.194 64 D HN 0.267 nan 8.370 nan 0.000 0.441 65 K N 0.830 121.245 120.400 0.026 0.000 2.089 65 K HA -0.190 4.282 4.320 0.254 0.000 0.210 65 K C 1.909 178.530 176.600 0.034 0.000 1.048 65 K CA 1.631 57.931 56.287 0.021 0.000 0.926 65 K CB -0.166 32.343 32.500 0.016 0.000 0.714 65 K HN 0.471 nan 8.250 nan 0.000 0.448 66 S N 0.631 116.363 115.700 0.052 0.000 2.419 66 S HA -0.100 4.523 4.470 0.254 0.000 0.235 66 S C 1.790 176.475 174.600 0.142 0.000 1.019 66 S CA 1.320 59.569 58.200 0.082 0.000 0.982 66 S CB -0.416 62.829 63.200 0.075 0.000 0.789 66 S HN 0.217 nan 8.310 nan 0.000 0.490 67 V N -2.501 117.499 119.914 0.143 0.000 3.176 67 V HA 0.460 4.732 4.120 0.254 0.000 0.332 67 V C 1.643 177.813 176.094 0.126 0.000 1.414 67 V CA -0.574 61.882 62.300 0.261 0.000 1.133 67 V CB -0.596 31.386 31.823 0.265 0.000 1.088 67 V HN 0.191 nan 8.190 nan 0.000 0.473 68 R N 1.191 121.701 120.500 0.016 0.000 2.133 68 R HA -0.182 4.310 4.340 0.254 0.000 0.247 68 R C 2.219 178.427 176.300 -0.152 0.000 1.151 68 R CA 2.193 58.263 56.100 -0.049 0.000 0.971 68 R CB -0.264 30.007 30.300 -0.049 0.000 0.866 68 R HN 0.581 nan 8.270 nan 0.000 0.447 69 K N -0.141 120.048 120.400 -0.353 0.000 2.288 69 K HA -0.122 4.350 4.320 0.254 0.000 0.201 69 K C 0.474 176.708 176.600 -0.609 0.000 1.048 69 K CA 1.082 57.018 56.287 -0.584 0.000 0.956 69 K CB 0.253 32.227 32.500 -0.876 0.000 0.746 69 K HN 0.221 nan 8.250 nan 0.000 0.461 70 Y N -0.250 120.050 120.300 -0.001 0.000 2.555 70 Y HA 0.118 4.820 4.550 0.254 0.000 0.259 70 Y C 1.933 177.774 175.900 -0.099 0.000 1.179 70 Y CA -0.036 58.030 58.100 -0.057 0.000 1.230 70 Y CB 0.205 38.698 38.460 0.056 0.000 1.146 70 Y HN 0.082 nan 8.280 nan 0.000 0.526 71 S N 0.332 116.045 115.700 0.020 0.000 2.400 71 S HA -0.224 4.399 4.470 0.254 0.000 0.232 71 S C 1.881 176.466 174.600 -0.024 0.000 1.025 71 S CA 1.073 59.280 58.200 0.012 0.000 0.993 71 S CB -0.203 62.995 63.200 -0.003 0.000 0.808 71 S HN 0.493 nan 8.310 nan 0.000 0.478 72 R N 1.247 121.713 120.500 -0.057 0.000 2.153 72 R HA 0.042 4.534 4.340 0.254 0.000 0.218 72 R C 2.515 178.752 176.300 -0.105 0.000 1.072 72 R CA 1.238 57.297 56.100 -0.068 0.000 0.990 72 R CB -0.200 30.061 30.300 -0.065 0.000 0.889 72 R HN 0.693 nan 8.270 nan 0.000 0.452 73 Q N 0.607 120.281 119.800 -0.211 0.000 2.389 73 Q HA 0.046 4.538 4.340 0.254 0.000 0.204 73 Q C 0.720 176.610 176.000 -0.184 0.000 0.944 73 Q CA 0.511 56.091 55.803 -0.370 0.000 0.908 73 Q CB 0.024 28.136 28.738 -1.044 0.000 1.002 73 Q HN 0.330 nan 8.270 nan 0.000 0.493 74 I N 4.419 124.958 120.570 -0.051 0.000 2.494 74 I HA 0.080 4.402 4.170 0.254 0.000 0.289 74 I C -2.068 174.103 176.117 0.090 0.000 1.106 74 I CA -1.789 59.575 61.300 0.107 0.000 1.369 74 I CB 0.117 38.197 38.000 0.133 0.000 1.410 74 I HN -0.165 nan 8.210 nan 0.000 0.523 75 P HA -0.053 nan 4.420 nan 0.000 0.265 75 P C -0.373 176.973 177.300 0.077 0.000 1.193 75 P CA -0.034 63.146 63.100 0.134 0.000 0.765 75 P CB 0.441 32.278 31.700 0.228 0.000 0.823 76 D N 2.790 123.164 120.400 -0.044 0.000 2.845 76 D HA 0.034 4.826 4.640 0.254 0.000 0.235 76 D C -0.521 175.532 176.300 -0.412 0.000 1.158 76 D CA 0.103 53.998 54.000 -0.175 0.000 0.990 76 D CB -0.704 39.976 40.800 -0.200 0.000 1.094 76 D HN 0.307 nan 8.370 nan 0.000 0.486 77 H N 0.598 119.575 119.070 -0.155 0.000 2.717 77 H HA 0.255 4.963 4.556 0.255 0.000 0.366 77 H C -0.015 175.283 175.328 -0.051 0.000 1.132 77 H CA -0.945 54.993 56.048 -0.183 0.000 1.180 77 H CB 1.426 30.956 29.762 -0.386 0.000 1.678 77 H HN 0.020 nan 8.280 nan 0.000 0.537 78 K N 1.604 122.041 120.400 0.061 0.000 2.511 78 K HA -0.091 4.381 4.320 0.254 0.000 0.280 78 K C 0.353 177.039 176.600 0.143 0.000 1.008 78 K CA 0.803 57.136 56.287 0.075 0.000 1.050 78 K CB 0.296 32.812 32.500 0.026 0.000 0.889 78 K HN 0.699 nan 8.250 nan 0.000 0.484 79 E N -0.877 119.443 120.200 0.200 0.000 3.496 79 E HA -0.199 4.303 4.350 0.254 0.000 0.300 79 E C 0.401 177.301 176.600 0.500 0.000 0.877 79 E CA 0.534 57.148 56.400 0.357 0.000 1.050 79 E CB -1.594 28.387 29.700 0.469 0.000 1.532 79 E HN 0.800 nan 8.360 nan 0.000 0.447 80 G N 0.312 109.326 108.800 0.357 0.000 2.539 80 G HA2 0.461 4.574 3.960 0.254 0.000 0.258 80 G HA3 0.461 4.574 3.960 0.254 0.000 0.258 80 G C -0.379 174.774 174.900 0.423 0.000 1.202 80 G CA 0.162 45.479 45.100 0.362 0.000 0.851 80 G HN 0.243 nan 8.290 nan 0.000 0.556 81 Y N -1.338 119.158 120.300 0.327 0.000 2.609 81 Y HA 0.636 5.336 4.550 0.251 0.000 0.336 81 Y C -1.807 174.263 175.900 0.283 0.000 1.129 81 Y CA -2.199 56.060 58.100 0.265 0.000 1.040 81 Y CB 1.387 39.983 38.460 0.227 0.000 1.310 81 Y HN 0.619 nan 8.280 nan 0.000 0.460 82 Y N 3.609 124.080 120.300 0.284 0.000 2.335 82 Y HA 0.713 5.416 4.550 0.254 0.000 0.338 82 Y C -1.667 174.373 175.900 0.234 0.000 0.977 82 Y CA -1.734 56.477 58.100 0.186 0.000 1.114 82 Y CB 1.514 40.041 38.460 0.113 0.000 1.182 82 Y HN 0.961 nan 8.280 nan 0.000 0.463 83 L N 5.706 126.754 121.223 -0.291 0.000 2.365 83 L HA 0.759 5.251 4.340 0.254 0.000 0.273 83 L C -1.099 175.355 176.870 -0.693 0.000 1.000 83 L CA -0.348 54.278 54.840 -0.357 0.000 0.819 83 L CB 1.695 43.760 42.059 0.009 0.000 1.284 83 L HN 0.686 nan 8.230 nan 0.000 0.418 84 S N 3.346 118.697 115.700 -0.582 0.000 2.548 84 S HA 0.779 5.402 4.470 0.254 0.000 0.276 84 S C -1.504 172.999 174.600 -0.161 0.000 1.129 84 S CA -0.491 57.487 58.200 -0.371 0.000 0.931 84 S CB 1.847 64.828 63.200 -0.364 0.000 1.068 84 S HN 0.408 nan 8.310 nan 0.000 0.480 85 V N 5.307 125.188 119.914 -0.056 0.000 2.483 85 V HA 0.595 4.868 4.120 0.254 0.000 0.297 85 V C -0.541 175.561 176.094 0.013 0.000 1.027 85 V CA -0.807 61.499 62.300 0.010 0.000 0.855 85 V CB 1.216 33.075 31.823 0.061 0.000 0.995 85 V HN 0.984 nan 8.190 nan 0.000 0.424 86 N N 2.449 121.163 118.700 0.022 0.000 3.278 86 N HA 0.422 5.314 4.740 0.254 0.000 0.307 86 N C 0.572 176.103 175.510 0.035 0.000 1.551 86 N CA -0.912 52.156 53.050 0.031 0.000 0.794 86 N CB 0.718 39.229 38.487 0.040 0.000 1.770 86 N HN 0.244 nan 8.380 nan 0.000 0.612 87 E N 0.396 120.617 120.200 0.035 0.000 2.077 87 E HA -0.190 4.312 4.350 0.254 0.000 0.193 87 E C 1.025 177.650 176.600 0.042 0.000 0.989 87 E CA 1.637 58.059 56.400 0.035 0.000 0.800 87 E CB -0.253 29.467 29.700 0.033 0.000 0.746 87 E HN 0.673 nan 8.360 nan 0.000 0.452 88 K N 0.964 121.393 120.400 0.048 0.000 2.031 88 K HA -0.060 4.413 4.320 0.254 0.000 0.205 88 K C 1.308 177.944 176.600 0.060 0.000 1.049 88 K CA 1.059 57.380 56.287 0.056 0.000 0.939 88 K CB -0.046 32.494 32.500 0.065 0.000 0.717 88 K HN 0.216 nan 8.250 nan 0.000 0.438 89 E N 0.137 120.370 120.200 0.055 0.000 2.437 89 E HA 0.455 4.957 4.350 0.254 0.000 0.280 89 E C -1.331 175.272 176.600 0.006 0.000 1.044 89 E CA -0.907 55.520 56.400 0.046 0.000 0.826 89 E CB 1.207 30.952 29.700 0.075 0.000 1.358 89 E HN -0.014 nan 8.360 nan 0.000 0.459 90 I N 1.272 121.824 120.570 -0.029 0.000 2.433 90 I HA 0.418 4.740 4.170 0.254 0.000 0.292 90 I C -0.984 175.015 176.117 -0.197 0.000 1.001 90 I CA -1.179 60.060 61.300 -0.100 0.000 1.119 90 I CB 2.019 39.961 38.000 -0.097 0.000 1.289 90 I HN 0.313 nan 8.210 nan 0.000 0.438 91 V N 7.484 127.223 119.914 -0.291 0.000 2.487 91 V HA 0.480 4.752 4.120 0.254 0.000 0.298 91 V C -0.336 175.554 176.094 -0.340 0.000 1.028 91 V CA -0.511 61.563 62.300 -0.376 0.000 0.860 91 V CB 1.888 33.323 31.823 -0.647 0.000 0.991 91 V HN 0.469 nan 8.190 nan 0.000 0.427 92 L N 4.686 125.758 121.223 -0.252 0.000 2.454 92 L HA 0.786 5.278 4.340 0.254 0.000 0.258 92 L C -0.102 176.729 176.870 -0.065 0.000 1.025 92 L CA -0.258 54.455 54.840 -0.212 0.000 0.901 92 L CB 1.515 43.374 42.059 -0.334 0.000 1.210 92 L HN 0.729 nan 8.230 nan 0.000 0.457 93 A N 1.905 124.757 122.820 0.053 0.000 2.410 93 A HA 0.791 5.263 4.320 0.254 0.000 0.289 93 A C 0.132 177.852 177.584 0.227 0.000 1.200 93 A CA -0.359 51.769 52.037 0.152 0.000 0.751 93 A CB 1.079 20.221 19.000 0.236 0.000 1.161 93 A HN 0.587 nan 8.150 nan 0.000 0.459 94 G N 0.695 109.602 108.800 0.180 0.000 2.448 94 G HA2 0.361 4.473 3.960 0.254 0.000 0.285 94 G HA3 0.361 4.473 3.960 0.254 0.000 0.285 94 G C 0.596 175.608 174.900 0.187 0.000 1.176 94 G CA -0.371 44.862 45.100 0.223 0.000 0.852 94 G HN 0.660 nan 8.290 nan 0.000 0.530 95 N N -0.252 118.568 118.700 0.201 0.000 2.309 95 N HA -0.034 4.858 4.740 0.254 0.000 0.182 95 N C 0.199 175.771 175.510 0.103 0.000 1.018 95 N CA 1.456 54.589 53.050 0.139 0.000 0.876 95 N CB 0.129 38.696 38.487 0.133 0.000 0.972 95 N HN 0.743 nan 8.380 nan 0.000 0.434 96 D N -2.820 117.647 120.400 0.111 0.000 2.664 96 D HA 0.182 4.975 4.640 0.254 0.000 0.292 96 D C 0.315 176.653 176.300 0.064 0.000 1.214 96 D CA -0.629 53.416 54.000 0.075 0.000 0.932 96 D CB 0.294 41.134 40.800 0.067 0.000 1.420 96 D HN -0.124 nan 8.370 nan 0.000 0.471 97 E N -0.611 119.609 120.200 0.034 0.000 2.085 97 E HA -0.223 4.279 4.350 0.254 0.000 0.194 97 E C 1.728 178.329 176.600 0.000 0.000 0.994 97 E CA 0.971 57.379 56.400 0.014 0.000 0.801 97 E CB 0.060 29.754 29.700 -0.010 0.000 0.743 97 E HN 0.366 nan 8.360 nan 0.000 0.453 98 R N 0.321 120.800 120.500 -0.036 0.000 2.092 98 R HA -0.091 4.401 4.340 0.254 0.000 0.231 98 R C 2.412 178.572 176.300 -0.233 0.000 1.119 98 R CA 1.232 57.220 56.100 -0.186 0.000 0.970 98 R CB -0.353 29.826 30.300 -0.201 0.000 0.864 98 R HN 0.187 nan 8.270 nan 0.000 0.440 99 G N -0.424 108.399 108.800 0.038 0.000 2.469 99 G HA2 -0.286 3.826 3.960 0.254 0.000 0.219 99 G HA3 -0.286 3.826 3.960 0.254 0.000 0.219 99 G C 1.266 176.276 174.900 0.184 0.000 1.150 99 G CA 1.454 46.706 45.100 0.255 0.000 0.763 99 G HN 0.364 nan 8.290 nan 0.000 0.561 100 T N -0.321 114.289 114.554 0.094 0.000 2.777 100 T HA -0.155 4.348 4.350 0.254 0.000 0.266 100 T C 1.991 176.686 174.700 -0.007 0.000 1.040 100 T CA 1.226 63.349 62.100 0.039 0.000 1.141 100 T CB -0.368 68.523 68.868 0.038 0.000 0.868 100 T HN 0.344 nan 8.240 nan 0.000 0.444 101 Y N 0.933 121.167 120.300 -0.111 0.000 2.165 101 Y HA -0.250 4.449 4.550 0.249 0.000 0.286 101 Y C 2.109 177.980 175.900 -0.048 0.000 1.155 101 Y CA 1.236 59.278 58.100 -0.098 0.000 1.164 101 Y CB -0.430 37.954 38.460 -0.127 0.000 0.978 101 Y HN 0.179 nan 8.280 nan 0.000 0.513 102 Y N -0.542 119.745 120.300 -0.021 0.000 2.242 102 Y HA -0.134 4.571 4.550 0.257 0.000 0.291 102 Y C 2.646 178.100 175.900 -0.742 0.000 1.137 102 Y CA 0.495 58.449 58.100 -0.245 0.000 1.181 102 Y CB -1.527 36.980 38.460 0.077 0.000 0.989 102 Y HN 0.233 nan 8.280 nan 0.000 0.527 103 A N -0.172 122.162 122.820 -0.810 0.000 1.940 103 A HA -0.170 4.302 4.320 0.254 0.000 0.219 103 A C 2.194 179.498 177.584 -0.467 0.000 1.176 103 A CA 1.657 53.093 52.037 -1.003 0.000 0.631 103 A CB -0.982 17.708 19.000 -0.517 0.000 0.814 103 A HN 0.340 nan 8.150 nan 0.000 0.446 104 L N -0.469 120.547 121.223 -0.344 0.000 2.093 104 L HA -0.138 4.355 4.340 0.254 0.000 0.208 104 L C 2.624 179.369 176.870 -0.210 0.000 1.085 104 L CA 1.456 56.157 54.840 -0.232 0.000 0.755 104 L CB -0.603 41.303 42.059 -0.256 0.000 0.904 104 L HN 0.339 nan 8.230 nan 0.000 0.435 105 Q N -0.962 118.644 119.800 -0.325 0.000 2.167 105 Q HA -0.116 4.376 4.340 0.254 0.000 0.202 105 Q C 2.199 178.063 176.000 -0.228 0.000 0.970 105 Q CA 1.785 57.416 55.803 -0.287 0.000 0.855 105 Q CB -0.627 27.929 28.738 -0.303 0.000 0.911 105 Q HN 0.468 nan 8.270 nan 0.000 0.438 106 T N 0.877 115.289 114.554 -0.236 0.000 2.812 106 T HA -0.075 4.427 4.350 0.254 0.000 0.264 106 T C 1.471 176.128 174.700 -0.073 0.000 1.042 106 T CA 0.725 62.733 62.100 -0.153 0.000 1.140 106 T CB -0.361 68.449 68.868 -0.095 0.000 0.870 106 T HN 0.206 nan 8.240 nan 0.000 0.445 107 F N 2.394 122.218 119.950 -0.210 0.000 2.126 107 F HA -0.041 4.637 4.527 0.252 0.000 0.299 107 F C 2.426 178.137 175.800 -0.148 0.000 1.096 107 F CA 0.957 58.856 58.000 -0.168 0.000 1.255 107 F CB -0.594 38.296 39.000 -0.183 0.000 0.997 107 F HN 0.142 nan 8.300 nan 0.000 0.479 108 A N -0.353 122.407 122.820 -0.100 0.000 1.978 108 A HA -0.237 4.235 4.320 0.254 0.000 0.220 108 A C 2.090 179.557 177.584 -0.196 0.000 1.170 108 A CA 1.880 53.817 52.037 -0.167 0.000 0.636 108 A CB -0.710 18.223 19.000 -0.112 0.000 0.810 108 A HN 0.627 nan 8.150 nan 0.000 0.448 109 Q N -0.770 118.925 119.800 -0.175 0.000 2.269 109 Q HA 0.127 4.619 4.340 0.254 0.000 0.201 109 Q C 1.859 177.762 176.000 -0.161 0.000 0.946 109 Q CA 0.717 56.432 55.803 -0.146 0.000 0.877 109 Q CB -0.141 28.524 28.738 -0.123 0.000 0.963 109 Q HN 0.673 nan 8.270 nan 0.000 0.472 110 L N 0.300 121.394 121.223 -0.215 0.000 2.156 110 L HA -0.054 4.438 4.340 0.254 0.000 0.208 110 L C 0.827 177.544 176.870 -0.255 0.000 1.095 110 L CA -0.016 54.694 54.840 -0.217 0.000 0.770 110 L CB -0.119 41.800 42.059 -0.234 0.000 0.914 110 L HN 0.216 nan 8.230 nan 0.000 0.439 111 L N 1.645 122.655 121.223 -0.354 0.000 2.456 111 L HA 0.069 4.561 4.340 0.254 0.000 0.277 111 L C -0.105 176.650 176.870 -0.192 0.000 1.124 111 L CA 0.704 55.350 54.840 -0.322 0.000 0.880 111 L CB -0.210 41.605 42.059 -0.406 0.000 1.192 111 L HN -0.014 nan 8.230 nan 0.000 0.463 112 K N 4.806 125.119 120.400 -0.145 0.000 2.464 112 K HA 0.161 4.633 4.320 0.254 0.000 0.252 112 K C -0.546 176.007 176.600 -0.079 0.000 1.000 112 K CA -0.649 55.579 56.287 -0.098 0.000 0.951 112 K CB 0.672 33.123 32.500 -0.080 0.000 1.183 112 K HN 0.590 nan 8.250 nan 0.000 0.445 113 D N 2.735 123.092 120.400 -0.071 0.000 2.886 113 D HA -0.215 4.577 4.640 0.254 0.000 0.221 113 D C 0.750 177.019 176.300 -0.052 0.000 1.227 113 D CA 1.861 55.828 54.000 -0.055 0.000 0.746 113 D CB -0.471 40.305 40.800 -0.041 0.000 0.935 113 D HN 1.051 nan 8.370 nan 0.000 0.399 114 G N 1.280 110.043 108.800 -0.062 0.000 2.205 114 G HA2 -0.339 3.773 3.960 0.254 0.000 0.261 114 G HA3 -0.339 3.773 3.960 0.254 0.000 0.261 114 G C 0.379 175.244 174.900 -0.057 0.000 0.980 114 G CA 0.944 46.013 45.100 -0.052 0.000 0.632 114 G HN 0.580 nan 8.290 nan 0.000 0.533 115 K N -0.404 119.953 120.400 -0.071 0.000 2.208 115 K HA 0.805 5.278 4.320 0.254 0.000 0.247 115 K C -0.378 176.158 176.600 -0.107 0.000 0.953 115 K CA -0.759 55.487 56.287 -0.069 0.000 0.837 115 K CB 1.902 34.371 32.500 -0.052 0.000 1.131 115 K HN 0.126 nan 8.250 nan 0.000 0.431 116 L N 3.173 124.339 121.223 -0.094 0.000 2.381 116 L HA 0.498 4.990 4.340 0.254 0.000 0.268 116 L C -2.312 174.516 176.870 -0.070 0.000 0.997 116 L CA -2.204 52.562 54.840 -0.122 0.000 0.818 116 L CB 2.164 44.149 42.059 -0.124 0.000 1.310 116 L HN 0.468 nan 8.230 nan 0.000 0.416 117 P HA 0.106 nan 4.420 nan 0.000 0.274 117 P C -1.080 176.207 177.300 -0.022 0.000 1.237 117 P CA -0.428 62.648 63.100 -0.040 0.000 0.793 117 P CB 0.704 32.380 31.700 -0.040 0.000 0.977 118 E N 0.427 120.622 120.200 -0.008 0.000 2.105 118 E HA 0.321 4.823 4.350 0.254 0.000 0.285 118 E C -0.224 176.378 176.600 0.004 0.000 1.055 118 E CA -0.467 55.935 56.400 0.003 0.000 0.843 118 E CB 0.661 30.367 29.700 0.010 0.000 1.067 118 E HN 0.265 nan 8.360 nan 0.000 0.398 119 V N 0.212 120.127 119.914 0.002 0.000 3.114 119 V HA 0.548 4.820 4.120 0.254 0.000 0.308 119 V C -0.605 175.484 176.094 -0.009 0.000 1.168 119 V CA -1.024 61.277 62.300 0.001 0.000 1.015 119 V CB 2.304 34.126 31.823 -0.002 0.000 1.050 119 V HN 0.562 nan 8.190 nan 0.000 0.433 120 E N 1.894 122.098 120.200 0.006 0.000 2.218 120 E HA 0.660 5.162 4.350 0.254 0.000 0.263 120 E C -1.814 174.800 176.600 0.024 0.000 0.879 120 E CA -0.642 55.760 56.400 0.004 0.000 0.762 120 E CB 2.139 31.900 29.700 0.102 0.000 1.166 120 E HN 0.794 nan 8.360 nan 0.000 0.415 121 I N 3.772 124.328 120.570 -0.023 0.000 2.465 121 I HA 0.349 4.671 4.170 0.254 0.000 0.291 121 I C -0.572 175.583 176.117 0.063 0.000 1.014 121 I CA -0.705 60.612 61.300 0.028 0.000 1.093 121 I CB 1.846 39.887 38.000 0.069 0.000 1.267 121 I HN 0.216 nan 8.210 nan 0.000 0.431 122 K N 4.428 124.864 120.400 0.060 0.000 2.413 122 K HA 0.533 5.005 4.320 0.254 0.000 0.257 122 K C -1.514 175.023 176.600 -0.105 0.000 0.946 122 K CA -0.728 55.597 56.287 0.064 0.000 0.823 122 K CB 1.985 34.583 32.500 0.162 0.000 1.109 122 K HN 0.377 nan 8.250 nan 0.000 0.427 123 D N 1.922 122.137 120.400 -0.308 0.000 2.661 123 D HA 0.495 5.288 4.640 0.254 0.000 0.228 123 D C -1.735 174.443 176.300 -0.203 0.000 1.183 123 D CA -0.270 53.480 54.000 -0.418 0.000 0.844 123 D CB 1.261 41.694 40.800 -0.611 0.000 1.555 123 D HN 0.403 nan 8.370 nan 0.000 0.453 124 Y N -1.453 118.728 120.300 -0.198 0.000 2.687 124 Y HA 0.563 5.266 4.550 0.254 0.000 0.338 124 Y C -3.113 172.036 175.900 -1.253 0.000 1.189 124 Y CA -1.909 55.917 58.100 -0.456 0.000 1.097 124 Y CB 0.638 38.853 38.460 -0.408 0.000 1.342 124 Y HN 0.067 nan 8.280 nan 0.000 0.461 125 P HA 0.282 nan 4.420 nan 0.000 0.282 125 P C -0.170 176.753 177.300 -0.629 0.000 1.249 125 P CA -0.288 61.915 63.100 -1.496 0.000 0.806 125 P CB 2.077 33.164 31.700 -1.021 0.000 0.984 126 S N 0.319 115.687 115.700 -0.554 0.000 2.470 126 S HA 0.069 4.691 4.470 0.254 0.000 0.225 126 S C 0.877 175.337 174.600 -0.233 0.000 1.006 126 S CA 0.332 58.350 58.200 -0.303 0.000 0.934 126 S CB 0.009 63.028 63.200 -0.302 0.000 0.778 126 S HN 0.323 nan 8.310 nan 0.000 0.517 127 V N 1.918 121.677 119.914 -0.259 0.000 2.495 127 V HA 0.410 4.682 4.120 0.254 0.000 0.298 127 V C 0.883 176.867 176.094 -0.182 0.000 1.031 127 V CA -0.777 61.415 62.300 -0.180 0.000 0.871 127 V CB 1.914 33.646 31.823 -0.152 0.000 0.988 127 V HN 0.031 nan 8.190 nan 0.000 0.432 128 R N 3.631 124.005 120.500 -0.210 0.000 2.075 128 R HA -0.003 4.489 4.340 0.254 0.000 0.232 128 R C -0.228 175.791 176.300 -0.469 0.000 1.126 128 R CA 1.584 57.456 56.100 -0.379 0.000 0.963 128 R CB -0.093 29.900 30.300 -0.512 0.000 0.858 128 R HN 0.593 nan 8.270 nan 0.000 0.435 129 Y N 0.127 120.424 120.300 -0.006 0.000 2.341 129 Y HA 0.540 5.238 4.550 0.247 0.000 0.338 129 Y C -0.494 175.389 175.900 -0.029 0.000 0.965 129 Y CA -0.940 57.165 58.100 0.009 0.000 1.108 129 Y CB 1.697 40.156 38.460 -0.001 0.000 1.180 129 Y HN -0.144 nan 8.280 nan 0.000 0.458 130 R N 1.943 122.567 120.500 0.206 0.000 2.533 130 R HA 0.778 5.270 4.340 0.254 0.000 0.288 130 R C -0.197 176.186 176.300 0.139 0.000 1.039 130 R CA -0.742 55.452 56.100 0.157 0.000 0.909 130 R CB 2.224 32.607 30.300 0.140 0.000 1.195 130 R HN 0.914 nan 8.270 nan 0.000 0.438 131 G N 0.810 109.671 108.800 0.102 0.000 2.552 131 G HA2 0.283 4.396 3.960 0.254 0.000 0.137 131 G HA3 0.283 4.396 3.960 0.254 0.000 0.137 131 G C -1.759 173.103 174.900 -0.063 0.000 1.135 131 G CA -0.398 44.681 45.100 -0.035 0.000 1.047 131 G HN 0.307 nan 8.290 nan 0.000 0.501 132 V N 0.270 120.106 119.914 -0.131 0.000 2.638 132 V HA 0.647 4.919 4.120 0.254 0.000 0.306 132 V C -0.578 175.438 176.094 -0.129 0.000 1.052 132 V CA -0.732 61.522 62.300 -0.076 0.000 0.885 132 V CB 1.555 33.390 31.823 0.020 0.000 0.999 132 V HN 1.004 nan 8.190 nan 0.000 0.424 133 V N 4.688 124.408 119.914 -0.323 0.000 2.333 133 V HA 0.409 4.681 4.120 0.254 0.000 0.274 133 V C 0.454 176.190 176.094 -0.597 0.000 1.028 133 V CA -0.207 61.752 62.300 -0.569 0.000 0.851 133 V CB 1.304 32.549 31.823 -0.964 0.000 1.000 133 V HN 1.029 nan 8.190 nan 0.000 0.456 134 E N 5.133 124.949 120.200 -0.641 0.000 1.795 134 E HA 0.320 4.822 4.350 0.254 0.000 0.261 134 E C 0.779 176.763 176.600 -1.027 0.000 1.238 134 E CA 0.450 56.312 56.400 -0.897 0.000 1.001 134 E CB 0.102 29.245 29.700 -0.929 0.000 1.065 134 E HN 0.906 nan 8.360 nan 0.000 0.418 135 G N 4.412 112.684 108.800 -0.880 0.000 4.165 135 G HA2 0.100 4.212 3.960 0.254 0.000 0.287 135 G HA3 0.100 4.212 3.960 0.254 0.000 0.287 135 G C -0.217 174.396 174.900 -0.478 0.000 1.019 135 G CA -0.432 44.264 45.100 -0.672 0.000 0.806 135 G HN 0.448 nan 8.290 nan 0.000 0.447 136 F N -0.497 119.226 119.950 -0.378 0.000 2.370 136 F HA 0.778 5.441 4.527 0.226 0.000 0.319 136 F C -0.206 175.397 175.800 -0.329 0.000 1.129 136 F CA -2.560 55.279 58.000 -0.269 0.000 1.109 136 F CB 0.337 39.211 39.000 -0.211 0.000 1.262 136 F HN -0.033 nan 8.300 nan 0.000 0.534 137 Y N 0.729 121.112 120.300 0.138 0.000 2.309 137 Y HA 0.548 5.250 4.550 0.253 0.000 0.327 137 Y C 0.882 176.923 175.900 0.235 0.000 1.172 137 Y CA 0.467 58.618 58.100 0.085 0.000 1.280 137 Y CB 0.932 39.380 38.460 -0.021 0.000 1.234 137 Y HN 1.093 nan 8.280 nan 0.000 0.512 138 G N 0.457 109.462 108.800 0.342 0.000 2.353 138 G HA2 -0.094 4.018 3.960 0.254 0.000 0.615 138 G HA3 -0.094 4.018 3.960 0.254 0.000 0.615 138 G C -1.078 173.997 174.900 0.293 0.000 1.280 138 G CA -1.202 44.077 45.100 0.298 0.000 1.000 138 G HN 0.490 nan 8.290 nan 0.000 0.516 139 T N 3.557 118.259 114.554 0.246 0.000 2.793 139 T HA 0.438 4.940 4.350 0.254 0.000 0.289 139 T C -1.892 173.004 174.700 0.327 0.000 0.956 139 T CA 0.249 62.490 62.100 0.234 0.000 1.177 139 T CB 0.692 69.674 68.868 0.190 0.000 0.897 139 T HN 0.455 nan 8.240 nan 0.000 0.533 140 P HA 0.012 nan 4.420 nan 0.000 0.267 140 P C -0.082 177.436 177.300 0.362 0.000 1.201 140 P CA -0.518 62.681 63.100 0.166 0.000 0.775 140 P CB 0.389 32.124 31.700 0.058 0.000 0.854 141 W N 1.787 123.224 121.300 0.228 0.000 2.231 141 W HA 0.045 4.792 4.660 0.146 0.000 0.341 141 W C 1.027 177.641 176.519 0.159 0.000 1.298 141 W CA -0.236 57.223 57.345 0.190 0.000 1.266 141 W CB -0.854 28.715 29.460 0.182 0.000 1.172 141 W HN 0.350 nan 8.180 nan 0.000 0.568 142 S N 1.495 117.382 115.700 0.311 0.000 2.576 142 S HA -0.098 4.524 4.470 0.254 0.000 0.272 142 S C 1.153 175.892 174.600 0.231 0.000 1.352 142 S CA 0.265 58.602 58.200 0.229 0.000 1.021 142 S CB 0.748 64.032 63.200 0.141 0.000 0.887 142 S HN 0.576 nan 8.310 nan 0.000 0.542 143 H N 1.326 120.479 119.070 0.138 0.000 2.319 143 H HA -0.117 4.593 4.556 0.257 0.000 0.297 143 H C 2.099 177.457 175.328 0.050 0.000 1.097 143 H CA 2.648 58.761 56.048 0.109 0.000 1.285 143 H CB -0.182 29.627 29.762 0.080 0.000 1.368 143 H HN 0.611 nan 8.280 nan 0.000 0.495 144 Q N 0.047 119.848 119.800 0.002 0.000 2.084 144 Q HA -0.096 4.397 4.340 0.254 0.000 0.202 144 Q C 2.596 178.500 176.000 -0.160 0.000 0.978 144 Q CA 1.283 57.026 55.803 -0.099 0.000 0.844 144 Q CB -0.792 27.929 28.738 -0.028 0.000 0.898 144 Q HN 0.627 nan 8.270 nan 0.000 0.426 145 A N 1.284 124.021 122.820 -0.138 0.000 1.865 145 A HA -0.235 4.237 4.320 0.254 0.000 0.217 145 A C 2.192 179.588 177.584 -0.313 0.000 1.191 145 A CA 1.717 53.598 52.037 -0.260 0.000 0.623 145 A CB -0.553 18.258 19.000 -0.314 0.000 0.826 145 A HN 0.307 nan 8.150 nan 0.000 0.444 146 R N -0.656 119.746 120.500 -0.164 0.000 2.091 146 R HA -0.091 4.401 4.340 0.254 0.000 0.238 146 R C 2.100 178.229 176.300 -0.285 0.000 1.136 146 R CA 1.524 57.536 56.100 -0.147 0.000 0.959 146 R CB -0.578 29.767 30.300 0.076 0.000 0.856 146 R HN 0.525 nan 8.270 nan 0.000 0.437 147 L N -0.118 120.924 121.223 -0.301 0.000 2.046 147 L HA -0.214 4.278 4.340 0.254 0.000 0.208 147 L C 2.666 179.384 176.870 -0.253 0.000 1.077 147 L CA 1.321 55.992 54.840 -0.282 0.000 0.747 147 L CB -0.437 41.446 42.059 -0.294 0.000 0.896 147 L HN 0.226 nan 8.230 nan 0.000 0.432 148 S N -1.118 114.423 115.700 -0.264 0.000 2.368 148 S HA -0.185 4.438 4.470 0.254 0.000 0.224 148 S C 2.027 176.438 174.600 -0.315 0.000 1.029 148 S CA 0.956 59.007 58.200 -0.248 0.000 0.988 148 S CB -0.037 63.009 63.200 -0.256 0.000 0.838 148 S HN 0.361 nan 8.310 nan 0.000 0.462 149 Q N 0.895 120.416 119.800 -0.465 0.000 2.077 149 Q HA -0.098 4.394 4.340 0.254 0.000 0.206 149 Q C 2.333 177.708 176.000 -1.041 0.000 0.989 149 Q CA 1.492 56.868 55.803 -0.712 0.000 0.853 149 Q CB -0.785 27.527 28.738 -0.710 0.000 0.907 149 Q HN 0.561 nan 8.270 nan 0.000 0.418 150 L N 0.637 121.418 121.223 -0.736 0.000 2.079 150 L HA -0.228 4.264 4.340 0.254 0.000 0.210 150 L C 2.381 179.117 176.870 -0.224 0.000 1.081 150 L CA 1.384 55.933 54.840 -0.485 0.000 0.752 150 L CB -0.376 41.540 42.059 -0.238 0.000 0.896 150 L HN 0.208 nan 8.230 nan 0.000 0.433 151 K N -0.867 119.437 120.400 -0.161 0.000 2.103 151 K HA -0.148 4.325 4.320 0.254 0.000 0.204 151 K C 2.076 178.712 176.600 0.059 0.000 1.052 151 K CA 1.116 57.388 56.287 -0.025 0.000 0.945 151 K CB -0.277 32.208 32.500 -0.024 0.000 0.722 151 K HN 0.057 nan 8.250 nan 0.000 0.443 152 F N 1.207 121.075 119.950 -0.138 0.000 2.134 152 F HA -0.235 4.415 4.527 0.207 0.000 0.299 152 F C 1.863 177.749 175.800 0.142 0.000 1.097 152 F CA 1.398 59.387 58.000 -0.019 0.000 1.264 152 F CB -0.127 38.848 39.000 -0.043 0.000 1.001 152 F HN -0.039 nan 8.300 nan 0.000 0.479 153 Y N 0.132 120.534 120.300 0.170 0.000 2.145 153 Y HA -0.057 4.654 4.550 0.268 0.000 0.286 153 Y C 2.776 178.717 175.900 0.068 0.000 1.145 153 Y CA 0.611 58.774 58.100 0.104 0.000 1.148 153 Y CB -1.752 36.804 38.460 0.160 0.000 0.981 153 Y HN 0.077 nan 8.280 nan 0.000 0.507 154 G N 0.141 109.105 108.800 0.274 0.000 2.446 154 G HA2 -0.255 3.857 3.960 0.254 0.000 0.217 154 G HA3 -0.255 3.857 3.960 0.254 0.000 0.217 154 G C 1.780 176.816 174.900 0.226 0.000 1.168 154 G CA 0.915 46.225 45.100 0.350 0.000 0.771 154 G HN 0.322 nan 8.290 nan 0.000 0.551 155 K N 0.247 120.673 120.400 0.042 0.000 2.147 155 K HA -0.035 4.437 4.320 0.254 0.000 0.205 155 K C 1.314 177.762 176.600 -0.254 0.000 1.049 155 K CA 0.949 57.164 56.287 -0.120 0.000 0.936 155 K CB -0.045 32.363 32.500 -0.154 0.000 0.722 155 K HN 0.245 nan 8.250 nan 0.000 0.446 156 N N 0.573 119.105 118.700 -0.280 0.000 2.214 156 N HA 0.052 4.944 4.740 0.254 0.000 0.214 156 N C -0.727 174.561 175.510 -0.370 0.000 1.132 156 N CA 0.124 52.927 53.050 -0.412 0.000 0.856 156 N CB 0.841 39.007 38.487 -0.535 0.000 1.020 156 N HN 0.070 nan 8.380 nan 0.000 0.509 157 K N 0.176 120.382 120.400 -0.323 0.000 3.129 157 K HA -0.168 4.305 4.320 0.254 0.000 0.273 157 K C -0.353 176.163 176.600 -0.141 0.000 1.123 157 K CA 0.605 56.562 56.287 -0.550 0.000 0.800 157 K CB -1.547 30.178 32.500 -1.292 0.000 1.238 157 K HN 0.288 nan 8.250 nan 0.000 0.492 158 M N 1.680 121.308 119.600 0.047 0.000 2.162 158 M HA 0.061 4.694 4.480 0.254 0.000 0.356 158 M C 1.209 177.665 176.300 0.261 0.000 1.303 158 M CA -0.103 55.274 55.300 0.129 0.000 1.116 158 M CB 0.563 33.174 32.600 0.019 0.000 1.632 158 M HN 0.174 nan 8.290 nan 0.000 0.469 159 N N 0.468 119.345 118.700 0.296 0.000 2.230 159 N HA 0.072 4.964 4.740 0.254 0.000 0.202 159 N C -0.795 174.900 175.510 0.308 0.000 1.119 159 N CA -0.187 53.074 53.050 0.352 0.000 0.851 159 N CB 0.568 39.297 38.487 0.403 0.000 0.990 159 N HN 0.385 nan 8.380 nan 0.000 0.497 160 T N 0.721 115.429 114.554 0.257 0.000 2.937 160 T HA 0.207 4.709 4.350 0.254 0.000 0.297 160 T C -2.138 172.676 174.700 0.190 0.000 0.991 160 T CA -0.463 61.772 62.100 0.224 0.000 0.990 160 T CB 1.183 70.194 68.868 0.239 0.000 0.991 160 T HN 0.169 nan 8.240 nan 0.000 0.440 161 Y N 4.602 124.937 120.300 0.057 0.000 2.338 161 Y HA 0.626 5.312 4.550 0.226 0.000 0.328 161 Y C -1.173 174.618 175.900 -0.181 0.000 0.965 161 Y CA -1.674 56.428 58.100 0.003 0.000 1.208 161 Y CB 0.499 39.067 38.460 0.181 0.000 1.132 161 Y HN 0.590 nan 8.280 nan 0.000 0.469 162 I N 7.794 127.995 120.570 -0.614 0.000 2.297 162 I HA 0.134 4.456 4.170 0.254 0.000 0.291 162 I C -0.887 174.614 176.117 -1.026 0.000 1.033 162 I CA -0.860 60.023 61.300 -0.696 0.000 1.253 162 I CB 0.551 38.327 38.000 -0.374 0.000 1.396 162 I HN 0.618 nan 8.210 nan 0.000 0.476 163 Y N 6.120 125.660 120.300 -1.267 0.000 2.539 163 Y HA 0.470 5.175 4.550 0.257 0.000 0.352 163 Y C 0.763 176.133 175.900 -0.884 0.000 1.004 163 Y CA -0.174 57.298 58.100 -1.047 0.000 1.278 163 Y CB 0.746 38.733 38.460 -0.789 0.000 1.136 163 Y HN 0.613 nan 8.280 nan 0.000 0.528 164 G N 7.375 115.492 108.800 -1.138 0.000 4.876 164 G HA2 0.167 4.279 3.960 0.254 0.000 0.219 164 G HA3 0.167 4.279 3.960 0.254 0.000 0.219 164 G C -3.334 170.796 174.900 -1.283 0.000 0.877 164 G CA -0.955 43.328 45.100 -1.362 0.000 0.718 164 G HN 0.415 nan 8.290 nan 0.000 0.518 165 P HA 0.167 nan 4.420 nan 0.000 0.271 165 P C 0.901 177.852 177.300 -0.581 0.000 1.226 165 P CA -0.233 62.293 63.100 -0.956 0.000 0.765 165 P CB 1.717 32.934 31.700 -0.806 0.000 0.835 166 K N 1.902 121.959 120.400 -0.572 0.000 2.218 166 K HA -0.138 4.334 4.320 0.254 0.000 0.205 166 K C 0.396 176.902 176.600 -0.157 0.000 1.046 166 K CA 1.497 57.515 56.287 -0.447 0.000 0.933 166 K CB -0.247 31.646 32.500 -1.011 0.000 0.728 166 K HN 0.493 nan 8.250 nan 0.000 0.454 167 D N 0.757 121.088 120.400 -0.114 0.000 2.368 167 D HA -0.032 4.760 4.640 0.254 0.000 0.218 167 D C -0.161 176.172 176.300 0.055 0.000 1.112 167 D CA 0.019 54.034 54.000 0.025 0.000 0.834 167 D CB 0.025 40.876 40.800 0.085 0.000 0.953 167 D HN 0.066 nan 8.370 nan 0.000 0.505 168 D N 1.790 122.226 120.400 0.059 0.000 2.338 168 D HA 0.025 4.817 4.640 0.254 0.000 0.255 168 D C -1.255 175.141 176.300 0.160 0.000 1.237 168 D CA -1.865 52.249 54.000 0.190 0.000 0.883 168 D CB 1.639 42.623 40.800 0.307 0.000 1.087 168 D HN -0.035 nan 8.370 nan 0.000 0.485 169 P HA -0.174 nan 4.420 nan 0.000 0.219 169 P C 0.640 177.748 177.300 -0.321 0.000 1.146 169 P CA 1.088 64.061 63.100 -0.211 0.000 0.808 169 P CB -0.026 31.425 31.700 -0.416 0.000 0.779 170 Y N -1.893 118.456 120.300 0.082 0.000 2.490 170 Y HA 0.012 4.713 4.550 0.252 0.000 0.281 170 Y C 2.656 178.744 175.900 0.313 0.000 1.174 170 Y CA 0.548 58.623 58.100 -0.040 0.000 1.295 170 Y CB -0.979 37.025 38.460 -0.761 0.000 1.062 170 Y HN 0.152 nan 8.280 nan 0.000 0.522 171 H N -1.556 117.736 119.070 0.371 0.000 2.406 171 H HA 0.221 4.933 4.556 0.260 0.000 0.304 171 H C 1.324 176.754 175.328 0.171 0.000 1.042 171 H CA 0.887 57.090 56.048 0.259 0.000 1.360 171 H CB 0.289 30.122 29.762 0.118 0.000 1.448 171 H HN 0.050 nan 8.280 nan 0.000 0.553 172 S N -0.932 114.791 115.700 0.038 0.000 2.713 172 S HA 0.744 5.366 4.470 0.254 0.000 0.296 172 S C -0.571 174.177 174.600 0.246 0.000 1.114 172 S CA -0.407 57.832 58.200 0.066 0.000 0.997 172 S CB 0.626 63.894 63.200 0.114 0.000 1.249 172 S HN 0.582 nan 8.310 nan 0.000 0.534 173 A N 1.548 124.528 122.820 0.267 0.000 2.340 173 A HA 0.582 5.054 4.320 0.254 0.000 0.268 173 A C -1.773 175.860 177.584 0.082 0.000 1.100 173 A CA -1.148 51.057 52.037 0.279 0.000 0.803 173 A CB -0.164 18.985 19.000 0.249 0.000 1.043 173 A HN 0.709 nan 8.150 nan 0.000 0.488 174 P HA 0.061 nan 4.420 nan 0.000 0.252 174 P C 0.149 177.244 177.300 -0.340 0.000 1.218 174 P CA 0.366 63.372 63.100 -0.156 0.000 0.807 174 P CB 0.239 31.848 31.700 -0.152 0.000 1.072 175 N N 0.403 118.975 118.700 -0.213 0.000 2.434 175 N HA -0.032 4.861 4.740 0.254 0.000 0.196 175 N C 1.421 176.886 175.510 -0.076 0.000 1.183 175 N CA 0.084 52.997 53.050 -0.227 0.000 0.849 175 N CB -0.772 37.506 38.487 -0.349 0.000 0.992 175 N HN 0.477 nan 8.380 nan 0.000 0.460 176 W N 0.726 122.013 121.300 -0.021 0.000 2.341 176 W HA -0.141 4.672 4.660 0.254 0.000 0.283 176 W C 0.879 177.447 176.519 0.083 0.000 1.215 176 W CA 0.221 57.600 57.345 0.056 0.000 1.211 176 W CB -0.711 28.736 29.460 -0.022 0.000 1.131 176 W HN 0.057 nan 8.180 nan 0.000 0.552 177 R N 0.399 120.612 120.500 -0.477 0.000 2.189 177 R HA 0.032 4.524 4.340 0.254 0.000 0.218 177 R C 0.551 176.777 176.300 -0.124 0.000 1.074 177 R CA 0.408 56.234 56.100 -0.456 0.000 0.991 177 R CB -0.425 29.413 30.300 -0.770 0.000 0.883 177 R HN 0.056 nan 8.270 nan 0.000 0.457 178 L N 1.506 122.707 121.223 -0.036 0.000 2.334 178 L HA 0.275 4.767 4.340 0.254 0.000 0.277 178 L C -2.196 174.706 176.870 0.054 0.000 1.075 178 L CA -2.220 52.645 54.840 0.042 0.000 0.804 178 L CB 1.067 43.212 42.059 0.144 0.000 1.174 178 L HN -0.180 nan 8.230 nan 0.000 0.438 179 P HA 0.049 nan 4.420 nan 0.000 0.271 179 P C -1.169 175.957 177.300 -0.289 0.000 1.218 179 P CA -0.221 62.832 63.100 -0.078 0.000 0.780 179 P CB 0.175 31.851 31.700 -0.040 0.000 0.901 180 Y N 1.996 122.087 120.300 -0.348 0.000 2.805 180 Y HA 0.025 4.727 4.550 0.253 0.000 0.337 180 Y C -1.251 174.383 175.900 -0.443 0.000 1.252 180 Y CA -0.659 57.075 58.100 -0.611 0.000 1.515 180 Y CB -1.131 37.110 38.460 -0.363 0.000 1.305 180 Y HN 0.398 nan 8.280 nan 0.000 0.600 181 P HA -0.043 nan 4.420 nan 0.000 0.271 181 P C 0.220 177.479 177.300 -0.069 0.000 1.244 181 P CA -0.068 62.949 63.100 -0.137 0.000 0.793 181 P CB 0.762 32.414 31.700 -0.078 0.000 0.984 182 D N 0.339 120.710 120.400 -0.048 0.000 2.104 182 D HA -0.194 4.598 4.640 0.254 0.000 0.194 182 D C 1.660 177.927 176.300 -0.054 0.000 0.994 182 D CA 1.477 55.449 54.000 -0.047 0.000 0.830 182 D CB -0.205 40.573 40.800 -0.036 0.000 0.959 182 D HN 0.478 nan 8.370 nan 0.000 0.452 183 K N 0.916 121.292 120.400 -0.040 0.000 2.002 183 K HA -0.202 4.271 4.320 0.254 0.000 0.209 183 K C 1.915 178.472 176.600 -0.072 0.000 1.048 183 K CA 1.388 57.645 56.287 -0.049 0.000 0.930 183 K CB 0.023 32.510 32.500 -0.022 0.000 0.714 183 K HN -0.066 nan 8.250 nan 0.000 0.438 184 E N 0.426 120.605 120.200 -0.035 0.000 2.077 184 E HA -0.147 4.355 4.350 0.254 0.000 0.193 184 E C 1.877 178.381 176.600 -0.161 0.000 0.989 184 E CA 1.392 57.770 56.400 -0.037 0.000 0.800 184 E CB -0.243 29.532 29.700 0.124 0.000 0.746 184 E HN 0.469 nan 8.360 nan 0.000 0.452 185 A N 1.126 123.866 122.820 -0.133 0.000 1.883 185 A HA -0.193 4.279 4.320 0.254 0.000 0.217 185 A C 2.391 179.856 177.584 -0.199 0.000 1.186 185 A CA 2.057 53.978 52.037 -0.193 0.000 0.624 185 A CB -0.969 17.965 19.000 -0.109 0.000 0.822 185 A HN 0.309 nan 8.150 nan 0.000 0.444 186 A N -0.974 121.757 122.820 -0.148 0.000 1.933 186 A HA -0.196 4.276 4.320 0.254 0.000 0.218 186 A C 2.125 179.612 177.584 -0.161 0.000 1.175 186 A CA 1.634 53.588 52.037 -0.138 0.000 0.628 186 A CB -0.542 18.394 19.000 -0.108 0.000 0.814 186 A HN 0.674 nan 8.150 nan 0.000 0.444 187 Q N -0.514 119.162 119.800 -0.206 0.000 2.050 187 Q HA -0.104 4.388 4.340 0.254 0.000 0.202 187 Q C 2.089 178.043 176.000 -0.076 0.000 0.980 187 Q CA 1.466 57.117 55.803 -0.253 0.000 0.840 187 Q CB -0.325 28.184 28.738 -0.381 0.000 0.898 187 Q HN 0.667 nan 8.270 nan 0.000 0.424 188 L N 0.501 121.601 121.223 -0.205 0.000 2.083 188 L HA -0.252 4.241 4.340 0.254 0.000 0.209 188 L C 2.658 179.300 176.870 -0.380 0.000 1.083 188 L CA 1.227 55.864 54.840 -0.338 0.000 0.752 188 L CB -0.347 41.361 42.059 -0.585 0.000 0.899 188 L HN 0.348 nan 8.230 nan 0.000 0.433 189 Q N -0.019 119.607 119.800 -0.289 0.000 2.050 189 Q HA -0.289 4.204 4.340 0.254 0.000 0.202 189 Q C 2.154 178.049 176.000 -0.176 0.000 0.980 189 Q CA 2.003 57.658 55.803 -0.246 0.000 0.840 189 Q CB 0.004 28.633 28.738 -0.181 0.000 0.898 189 Q HN 0.481 nan 8.270 nan 0.000 0.424 190 E N 0.002 120.147 120.200 -0.092 0.000 2.077 190 E HA -0.195 4.307 4.350 0.254 0.000 0.193 190 E C 2.095 178.685 176.600 -0.018 0.000 0.989 190 E CA 0.878 57.267 56.400 -0.018 0.000 0.800 190 E CB -0.097 29.649 29.700 0.077 0.000 0.746 190 E HN 0.396 nan 8.360 nan 0.000 0.452 191 L N 0.463 121.690 121.223 0.006 0.000 2.012 191 L HA -0.224 4.268 4.340 0.254 0.000 0.210 191 L C 2.609 179.450 176.870 -0.048 0.000 1.073 191 L CA 1.098 55.952 54.840 0.022 0.000 0.748 191 L CB -0.631 41.546 42.059 0.196 0.000 0.891 191 L HN 0.128 nan 8.230 nan 0.000 0.431 192 V N 0.246 119.977 119.914 -0.305 0.000 2.287 192 V HA -0.343 3.929 4.120 0.254 0.000 0.248 192 V C 2.810 178.828 176.094 -0.126 0.000 1.053 192 V CA 1.965 64.085 62.300 -0.300 0.000 1.027 192 V CB -1.106 30.427 31.823 -0.483 0.000 0.646 192 V HN 0.513 nan 8.190 nan 0.000 0.447 193 A N -0.303 122.445 122.820 -0.121 0.000 1.883 193 A HA -0.173 4.299 4.320 0.254 0.000 0.217 193 A C 2.403 179.946 177.584 -0.069 0.000 1.186 193 A CA 2.230 54.218 52.037 -0.081 0.000 0.624 193 A CB -0.748 18.211 19.000 -0.068 0.000 0.822 193 A HN 0.343 nan 8.150 nan 0.000 0.444 194 V N -0.244 119.636 119.914 -0.057 0.000 2.358 194 V HA -0.213 4.059 4.120 0.254 0.000 0.246 194 V C 3.050 179.110 176.094 -0.057 0.000 1.047 194 V CA 1.800 64.063 62.300 -0.061 0.000 1.035 194 V CB -1.195 30.591 31.823 -0.061 0.000 0.658 194 V HN 0.631 nan 8.190 nan 0.000 0.452 195 A N 0.511 123.334 122.820 0.006 0.000 1.883 195 A HA -0.264 4.208 4.320 0.254 0.000 0.217 195 A C 2.089 179.659 177.584 -0.024 0.000 1.186 195 A CA 2.181 54.258 52.037 0.066 0.000 0.624 195 A CB -0.741 18.405 19.000 0.243 0.000 0.822 195 A HN 0.584 nan 8.150 nan 0.000 0.444 196 N N -0.014 118.651 118.700 -0.058 0.000 2.104 196 N HA -0.171 4.721 4.740 0.254 0.000 0.190 196 N C 1.624 176.904 175.510 -0.382 0.000 1.024 196 N CA 1.697 54.676 53.050 -0.119 0.000 0.853 196 N CB -0.509 37.945 38.487 -0.054 0.000 1.008 196 N HN 0.680 nan 8.380 nan 0.000 0.424 197 E N 0.301 120.256 120.200 -0.408 0.000 2.160 197 E HA -0.055 4.447 4.350 0.254 0.000 0.195 197 E C 0.639 176.824 176.600 -0.691 0.000 0.991 197 E CA 0.696 56.699 56.400 -0.661 0.000 0.810 197 E CB -0.008 29.542 29.700 -0.251 0.000 0.742 197 E HN 0.362 nan 8.360 nan 0.000 0.466 198 N N 0.595 119.051 118.700 -0.407 0.000 2.235 198 N HA -0.022 4.870 4.740 0.254 0.000 0.209 198 N C -0.604 174.694 175.510 -0.353 0.000 1.122 198 N CA 0.215 53.102 53.050 -0.271 0.000 0.845 198 N CB 0.827 39.297 38.487 -0.028 0.000 1.004 198 N HN 0.024 nan 8.380 nan 0.000 0.499 199 E N -0.113 119.794 120.200 -0.489 0.000 2.476 199 E HA -0.148 4.354 4.350 0.254 0.000 0.251 199 E C -0.756 175.850 176.600 0.009 0.000 1.130 199 E CA 0.409 56.635 56.400 -0.289 0.000 0.736 199 E CB -1.760 27.655 29.700 -0.476 0.000 1.298 199 E HN 0.078 nan 8.360 nan 0.000 0.400 200 V N 0.965 120.916 119.914 0.061 0.000 2.435 200 V HA 0.227 4.499 4.120 0.254 0.000 0.290 200 V C 0.428 176.640 176.094 0.196 0.000 1.030 200 V CA -0.725 61.694 62.300 0.198 0.000 0.881 200 V CB 1.956 33.944 31.823 0.275 0.000 0.983 200 V HN -0.049 nan 8.190 nan 0.000 0.445 201 D N 3.561 124.095 120.400 0.224 0.000 2.336 201 D HA 0.189 4.981 4.640 0.254 0.000 0.249 201 D C -0.394 176.049 176.300 0.239 0.000 1.213 201 D CA 0.140 54.260 54.000 0.201 0.000 0.870 201 D CB 0.817 41.729 40.800 0.187 0.000 1.076 201 D HN 0.437 nan 8.370 nan 0.000 0.483 202 F N 3.445 123.451 119.950 0.093 0.000 2.444 202 F HA 0.203 4.890 4.527 0.268 0.000 0.360 202 F C -0.325 175.446 175.800 -0.047 0.000 1.106 202 F CA -0.493 57.570 58.000 0.106 0.000 1.170 202 F CB 0.545 39.602 39.000 0.094 0.000 1.113 202 F HN -0.010 nan 8.300 nan 0.000 0.521 203 V N 7.317 127.113 119.914 -0.196 0.000 2.347 203 V HA 0.052 4.324 4.120 0.254 0.000 0.280 203 V C -0.818 175.118 176.094 -0.265 0.000 1.021 203 V CA -0.731 61.447 62.300 -0.203 0.000 0.847 203 V CB 0.836 32.526 31.823 -0.220 0.000 0.990 203 V HN 0.785 nan 8.190 nan 0.000 0.444 204 W N 5.556 126.688 121.300 -0.281 0.000 2.332 204 W HA 0.671 5.485 4.660 0.256 0.000 0.306 204 W C 0.252 176.681 176.519 -0.150 0.000 1.149 204 W CA -0.368 56.895 57.345 -0.135 0.000 1.271 204 W CB 0.946 30.410 29.460 0.007 0.000 1.243 204 W HN 0.663 nan 8.180 nan 0.000 0.459 205 A N 7.138 129.469 122.820 -0.814 0.000 2.303 205 A HA 0.715 5.187 4.320 0.254 0.000 0.317 205 A C -1.285 175.675 177.584 -1.039 0.000 1.149 205 A CA -0.701 50.782 52.037 -0.923 0.000 0.822 205 A CB 0.900 19.054 19.000 -1.409 0.000 1.131 205 A HN 0.746 nan 8.150 nan 0.000 0.493 206 I N 0.571 120.736 120.570 -0.676 0.000 2.740 206 I HA 0.377 4.699 4.170 0.254 0.000 0.303 206 I C -0.545 175.163 176.117 -0.683 0.000 1.044 206 I CA -0.517 60.419 61.300 -0.606 0.000 1.064 206 I CB 1.731 39.648 38.000 -0.139 0.000 1.249 206 I HN 0.813 nan 8.210 nan 0.000 0.433 207 H N 7.569 126.069 119.070 -0.950 0.000 2.380 207 H HA 0.385 5.095 4.556 0.257 0.000 0.231 207 H C -2.420 172.481 175.328 -0.712 0.000 1.415 207 H CA -1.635 53.959 56.048 -0.757 0.000 1.433 207 H CB 1.303 30.623 29.762 -0.736 0.000 1.544 207 H HN 0.378 nan 8.280 nan 0.000 0.503 208 P HA 0.145 nan 4.420 nan 0.000 0.267 208 P C 1.429 178.285 177.300 -0.742 0.000 1.289 208 P CA 0.393 62.573 63.100 -1.532 0.000 0.866 208 P CB 0.430 30.835 31.700 -2.158 0.000 1.309 209 G N 0.759 109.212 108.800 -0.577 0.000 2.534 209 G HA2 -0.228 3.884 3.960 0.254 0.000 0.217 209 G HA3 -0.228 3.884 3.960 0.254 0.000 0.217 209 G C 1.600 176.442 174.900 -0.098 0.000 1.128 209 G CA 0.384 45.377 45.100 -0.178 0.000 0.784 209 G HN 0.235 nan 8.290 nan 0.000 0.542 210 Q N 1.277 121.014 119.800 -0.105 0.000 2.230 210 Q HA -0.043 4.449 4.340 0.254 0.000 0.202 210 Q C 1.203 177.211 176.000 0.013 0.000 0.963 210 Q CA 1.748 57.549 55.803 -0.004 0.000 0.866 210 Q CB 0.105 28.869 28.738 0.043 0.000 0.931 210 Q HN 0.586 nan 8.270 nan 0.000 0.452 211 D N -2.012 118.410 120.400 0.036 0.000 2.594 211 D HA 0.056 4.848 4.640 0.254 0.000 0.256 211 D C -0.051 176.275 176.300 0.043 0.000 1.393 211 D CA -0.389 53.638 54.000 0.045 0.000 0.797 211 D CB -0.836 40.011 40.800 0.078 0.000 1.110 211 D HN 0.301 nan 8.370 nan 0.000 0.495 212 I N 0.929 121.466 120.570 -0.054 0.000 2.648 212 I HA 0.088 4.410 4.170 0.254 0.000 0.284 212 I C -0.367 175.524 176.117 -0.376 0.000 1.153 212 I CA 0.007 61.197 61.300 -0.183 0.000 1.426 212 I CB 0.444 38.133 38.000 -0.518 0.000 1.381 212 I HN -0.253 nan 8.210 nan 0.000 0.571 213 K N 6.356 126.604 120.400 -0.253 0.000 2.159 213 K HA 0.243 4.716 4.320 0.254 0.000 0.266 213 K C -1.303 175.153 176.600 -0.241 0.000 0.975 213 K CA -0.048 56.099 56.287 -0.233 0.000 0.865 213 K CB 0.866 33.320 32.500 -0.076 0.000 1.087 213 K HN 0.472 nan 8.250 nan 0.000 0.446 214 W N 4.268 125.577 121.300 0.016 0.000 1.395 214 W HA 0.101 4.912 4.660 0.252 0.000 0.451 214 W C 0.091 176.595 176.519 -0.025 0.000 0.619 214 W CA -0.572 56.767 57.345 -0.011 0.000 2.212 214 W CB -0.433 29.012 29.460 -0.024 0.000 1.537 214 W HN 0.567 nan 8.180 nan 0.000 0.275 215 N N -1.377 117.397 118.700 0.124 0.000 2.761 215 N HA 0.338 5.231 4.740 0.254 0.000 0.283 215 N C 0.531 176.053 175.510 0.020 0.000 1.377 215 N CA -1.055 52.032 53.050 0.060 0.000 0.791 215 N CB 0.926 39.433 38.487 0.034 0.000 1.540 215 N HN -0.084 nan 8.380 nan 0.000 0.539 216 K N -0.274 120.124 120.400 -0.004 0.000 2.097 216 K HA -0.141 4.331 4.320 0.254 0.000 0.205 216 K C 1.310 177.898 176.600 -0.020 0.000 1.050 216 K CA 1.274 57.544 56.287 -0.029 0.000 0.938 216 K CB -0.037 32.451 32.500 -0.020 0.000 0.718 216 K HN 0.717 nan 8.250 nan 0.000 0.442 217 E N 1.189 121.382 120.200 -0.011 0.000 2.058 217 E HA -0.242 4.261 4.350 0.254 0.000 0.194 217 E C 1.303 177.899 176.600 -0.007 0.000 0.997 217 E CA 1.731 58.122 56.400 -0.015 0.000 0.801 217 E CB 0.124 29.810 29.700 -0.024 0.000 0.746 217 E HN 0.161 nan 8.360 nan 0.000 0.450 218 D N -0.428 119.981 120.400 0.016 0.000 2.162 218 D HA -0.043 4.749 4.640 0.254 0.000 0.203 218 D C 1.985 178.355 176.300 0.117 0.000 0.967 218 D CA 0.344 54.402 54.000 0.096 0.000 0.840 218 D CB -0.098 40.780 40.800 0.129 0.000 0.972 218 D HN 0.070 nan 8.370 nan 0.000 0.482 219 R N 0.686 121.200 120.500 0.023 0.000 2.112 219 R HA -0.158 4.334 4.340 0.254 0.000 0.242 219 R C 1.433 177.713 176.300 -0.034 0.000 1.137 219 R CA 1.607 57.675 56.100 -0.054 0.000 0.944 219 R CB -0.282 29.910 30.300 -0.179 0.000 0.857 219 R HN 0.235 nan 8.270 nan 0.000 0.435 220 D N 0.339 120.730 120.400 -0.015 0.000 2.117 220 D HA -0.137 4.656 4.640 0.254 0.000 0.198 220 D C 1.944 178.252 176.300 0.013 0.000 0.982 220 D CA 0.673 54.678 54.000 0.009 0.000 0.828 220 D CB -0.244 40.562 40.800 0.010 0.000 0.967 220 D HN 0.049 nan 8.370 nan 0.000 0.464 221 L N 0.791 122.029 121.223 0.025 0.000 2.042 221 L HA -0.120 4.372 4.340 0.254 0.000 0.210 221 L C 2.430 179.368 176.870 0.113 0.000 1.076 221 L CA 1.130 55.991 54.840 0.035 0.000 0.749 221 L CB -1.116 40.923 42.059 -0.033 0.000 0.893 221 L HN 0.097 nan 8.230 nan 0.000 0.432 222 L N -1.615 119.707 121.223 0.165 0.000 1.994 222 L HA -0.241 4.251 4.340 0.254 0.000 0.208 222 L C 2.366 179.096 176.870 -0.233 0.000 1.071 222 L CA 1.208 56.060 54.840 0.020 0.000 0.745 222 L CB -0.162 41.791 42.059 -0.177 0.000 0.892 222 L HN 0.164 nan 8.230 nan 0.000 0.431 223 L N 0.019 121.119 121.223 -0.204 0.000 2.083 223 L HA -0.143 4.349 4.340 0.254 0.000 0.209 223 L C 2.715 179.496 176.870 -0.148 0.000 1.083 223 L CA 1.810 56.498 54.840 -0.253 0.000 0.752 223 L CB -1.146 40.857 42.059 -0.094 0.000 0.899 223 L HN 0.328 nan 8.230 nan 0.000 0.433 224 A N -0.825 121.971 122.820 -0.040 0.000 1.933 224 A HA -0.237 4.235 4.320 0.254 0.000 0.218 224 A C 2.355 179.971 177.584 0.053 0.000 1.175 224 A CA 1.827 53.870 52.037 0.010 0.000 0.628 224 A CB -0.406 18.605 19.000 0.018 0.000 0.814 224 A HN 0.282 nan 8.150 nan 0.000 0.444 225 K N -0.735 119.721 120.400 0.093 0.000 2.025 225 K HA -0.068 4.405 4.320 0.254 0.000 0.207 225 K C 1.505 178.269 176.600 0.273 0.000 1.049 225 K CA 1.368 57.761 56.287 0.176 0.000 0.933 225 K CB -0.647 32.028 32.500 0.293 0.000 0.714 225 K HN 0.280 nan 8.250 nan 0.000 0.438 226 F N 1.617 121.568 119.950 0.003 0.000 2.126 226 F HA -0.124 4.556 4.527 0.255 0.000 0.299 226 F C 2.327 178.149 175.800 0.037 0.000 1.096 226 F CA 1.658 59.624 58.000 -0.057 0.000 1.255 226 F CB -1.114 37.463 39.000 -0.706 0.000 0.997 226 F HN 0.255 nan 8.300 nan 0.000 0.479 227 E N 0.640 120.913 120.200 0.121 0.000 2.085 227 E HA -0.191 4.311 4.350 0.254 0.000 0.194 227 E C 2.111 178.864 176.600 0.254 0.000 0.994 227 E CA 1.477 58.020 56.400 0.238 0.000 0.801 227 E CB -0.145 29.629 29.700 0.124 0.000 0.743 227 E HN 0.036 nan 8.360 nan 0.000 0.453 228 K N -0.273 120.221 120.400 0.157 0.000 2.032 228 K HA -0.130 4.342 4.320 0.254 0.000 0.209 228 K C 2.010 178.649 176.600 0.066 0.000 1.048 228 K CA 1.535 57.876 56.287 0.090 0.000 0.927 228 K CB -0.361 32.162 32.500 0.039 0.000 0.712 228 K HN 0.305 nan 8.250 nan 0.000 0.441 229 M N -0.415 119.223 119.600 0.063 0.000 2.117 229 M HA -0.156 4.477 4.480 0.254 0.000 0.262 229 M C 2.198 178.560 176.300 0.104 0.000 1.065 229 M CA 1.301 56.570 55.300 -0.053 0.000 1.114 229 M CB -1.347 31.160 32.600 -0.155 0.000 1.361 229 M HN 0.114 nan 8.290 nan 0.000 0.408 230 Y N 1.745 122.216 120.300 0.284 0.000 2.114 230 Y HA -0.325 4.378 4.550 0.254 0.000 0.282 230 Y C 2.460 178.418 175.900 0.096 0.000 1.165 230 Y CA 2.191 60.464 58.100 0.289 0.000 1.148 230 Y CB -0.303 38.404 38.460 0.411 0.000 0.972 230 Y HN 0.353 nan 8.280 nan 0.000 0.504 231 Q N -0.201 119.752 119.800 0.254 0.000 2.181 231 Q HA -0.181 4.311 4.340 0.254 0.000 0.205 231 Q C 1.982 177.959 176.000 -0.039 0.000 0.980 231 Q CA 1.707 57.577 55.803 0.111 0.000 0.862 231 Q CB -0.225 28.583 28.738 0.116 0.000 0.905 231 Q HN 0.540 nan 8.270 nan 0.000 0.429 232 L N -1.237 119.928 121.223 -0.097 0.000 2.599 232 L HA 0.109 4.601 4.340 0.254 0.000 0.230 232 L C 1.209 177.930 176.870 -0.250 0.000 1.141 232 L CA 0.542 55.269 54.840 -0.189 0.000 0.877 232 L CB 0.063 41.965 42.059 -0.262 0.000 1.009 232 L HN 0.447 nan 8.230 nan 0.000 0.447 233 G N -0.704 107.937 108.800 -0.265 0.000 2.192 233 G HA2 -0.215 3.897 3.960 0.254 0.000 0.193 233 G HA3 -0.215 3.897 3.960 0.254 0.000 0.193 233 G C 0.202 174.902 174.900 -0.333 0.000 0.999 233 G CA -0.241 44.675 45.100 -0.306 0.000 0.659 233 G HN 0.021 nan 8.290 nan 0.000 0.503 234 V N 1.950 121.668 119.914 -0.326 0.000 2.529 234 V HA 0.384 4.657 4.120 0.254 0.000 0.292 234 V C 1.353 177.287 176.094 -0.267 0.000 1.028 234 V CA 0.243 62.347 62.300 -0.327 0.000 1.074 234 V CB 1.294 32.883 31.823 -0.389 0.000 0.958 234 V HN 0.311 nan 8.190 nan 0.000 0.481 235 R N 1.987 122.355 120.500 -0.219 0.000 2.509 235 R HA 0.325 4.818 4.340 0.254 0.000 0.297 235 R C 0.025 176.339 176.300 0.023 0.000 0.951 235 R CA -0.006 56.083 56.100 -0.018 0.000 1.103 235 R CB 0.967 31.259 30.300 -0.014 0.000 1.283 235 R HN 0.621 nan 8.270 nan 0.000 0.534 236 S N 0.182 115.734 115.700 -0.247 0.000 2.548 236 S HA 0.743 5.365 4.470 0.254 0.000 0.286 236 S C -1.103 173.183 174.600 -0.523 0.000 1.098 236 S CA -0.409 57.707 58.200 -0.139 0.000 0.930 236 S CB 1.812 64.980 63.200 -0.053 0.000 1.070 236 S HN 0.017 nan 8.310 nan 0.000 0.480 237 F N 0.623 120.556 119.950 -0.029 0.000 2.601 237 F HA 0.773 5.455 4.527 0.258 0.000 0.309 237 F C 0.030 175.770 175.800 -0.101 0.000 1.089 237 F CA -0.691 57.218 58.000 -0.151 0.000 0.940 237 F CB 1.889 40.673 39.000 -0.361 0.000 1.273 237 F HN 0.708 nan 8.300 nan 0.000 0.450 238 A N 1.184 124.019 122.820 0.025 0.000 2.498 238 A HA 0.903 5.375 4.320 0.254 0.000 0.298 238 A C -1.944 175.633 177.584 -0.012 0.000 1.075 238 A CA -0.800 51.225 52.037 -0.019 0.000 0.714 238 A CB 1.771 20.643 19.000 -0.213 0.000 1.299 238 A HN 0.522 nan 8.150 nan 0.000 0.407 239 V N 1.952 121.897 119.914 0.052 0.000 2.407 239 V HA 0.497 4.769 4.120 0.254 0.000 0.291 239 V C -1.345 174.725 176.094 -0.039 0.000 1.018 239 V CA -0.434 61.797 62.300 -0.116 0.000 0.842 239 V CB 0.944 32.730 31.823 -0.061 0.000 0.996 239 V HN 0.654 nan 8.190 nan 0.000 0.426 240 F N 4.403 124.157 119.950 -0.327 0.000 2.410 240 F HA 0.587 5.263 4.527 0.248 0.000 0.349 240 F C 0.245 175.774 175.800 -0.451 0.000 1.117 240 F CA -1.648 56.245 58.000 -0.179 0.000 1.104 240 F CB 1.207 40.267 39.000 0.099 0.000 1.122 240 F HN 0.393 nan 8.300 nan 0.000 0.483 241 F N 1.161 121.228 119.950 0.194 0.000 2.855 241 F HA 0.163 4.842 4.527 0.255 0.000 0.317 241 F C 0.349 176.213 175.800 0.107 0.000 1.169 241 F CA -0.927 57.119 58.000 0.078 0.000 1.299 241 F CB -0.125 38.969 39.000 0.156 0.000 0.962 241 F HN 0.263 nan 8.300 nan 0.000 0.506 242 D N -1.207 119.323 120.400 0.217 0.000 2.264 242 D HA 0.118 4.911 4.640 0.254 0.000 0.249 242 D C 0.017 176.499 176.300 0.303 0.000 1.070 242 D CA -0.246 53.832 54.000 0.131 0.000 0.912 242 D CB 1.097 41.581 40.800 -0.527 0.000 1.193 242 D HN 0.005 nan 8.370 nan 0.000 0.427 243 D N -0.246 120.401 120.400 0.412 0.000 2.699 243 D HA -0.151 4.641 4.640 0.254 0.000 0.239 243 D C -0.114 176.370 176.300 0.306 0.000 1.136 243 D CA 0.687 54.934 54.000 0.413 0.000 0.668 243 D CB -1.580 39.443 40.800 0.372 0.000 1.060 243 D HN 0.650 nan 8.370 nan 0.000 0.429 244 I N -3.588 117.125 120.570 0.238 0.000 3.042 244 I HA 0.769 5.092 4.170 0.254 0.000 0.310 244 I C 0.059 176.237 176.117 0.103 0.000 1.117 244 I CA -0.901 60.489 61.300 0.150 0.000 1.003 244 I CB 2.569 40.634 38.000 0.109 0.000 1.228 244 I HN -0.037 nan 8.210 nan 0.000 0.443 245 S N 1.671 117.414 115.700 0.071 0.000 2.632 245 S HA 1.028 5.650 4.470 0.254 0.000 0.289 245 S C -0.051 174.581 174.600 0.052 0.000 1.115 245 S CA -0.198 58.028 58.200 0.044 0.000 0.889 245 S CB 1.385 64.596 63.200 0.018 0.000 1.116 245 S HN 2.200 nan 8.310 nan 0.000 0.486 246 G N 1.077 109.907 108.800 0.050 0.000 2.500 246 G HA2 -0.077 4.035 3.960 0.254 0.000 0.209 246 G HA3 -0.077 4.035 3.960 0.254 0.000 0.209 246 G C 0.040 175.000 174.900 0.100 0.000 1.283 246 G CA 0.029 45.164 45.100 0.059 0.000 0.960 246 G HN 0.620 nan 8.290 nan 0.000 0.528 247 E N 0.517 120.785 120.200 0.114 0.000 2.204 247 E HA -0.046 4.456 4.350 0.254 0.000 0.194 247 E C 2.614 179.449 176.600 0.392 0.000 0.989 247 E CA 1.545 58.078 56.400 0.220 0.000 0.824 247 E CB -0.786 29.039 29.700 0.208 0.000 0.756 247 E HN 0.908 nan 8.360 nan 0.000 0.477 248 G N 1.164 110.091 108.800 0.211 0.000 2.501 248 G HA2 -0.246 3.867 3.960 0.254 0.000 0.220 248 G HA3 -0.246 3.867 3.960 0.254 0.000 0.220 248 G C 1.606 176.714 174.900 0.346 0.000 1.114 248 G CA 1.485 46.736 45.100 0.252 0.000 0.757 248 G HN 0.409 nan 8.290 nan 0.000 0.559 249 T N -1.808 112.897 114.554 0.251 0.000 3.148 249 T HA 0.073 4.575 4.350 0.254 0.000 0.253 249 T C 1.026 175.854 174.700 0.213 0.000 1.134 249 T CA -0.265 61.959 62.100 0.206 0.000 1.051 249 T CB -0.144 68.805 68.868 0.135 0.000 0.959 249 T HN 0.123 nan 8.240 nan 0.000 0.525 250 N N 3.441 122.237 118.700 0.161 0.000 2.427 250 N HA 0.092 4.985 4.740 0.254 0.000 0.269 250 N C -1.416 173.960 175.510 -0.224 0.000 1.235 250 N CA -1.893 51.141 53.050 -0.027 0.000 0.934 250 N CB 1.608 40.019 38.487 -0.126 0.000 1.121 250 N HN 0.141 nan 8.380 nan 0.000 0.480 251 P HA -0.170 nan 4.420 nan 0.000 0.217 251 P C 1.137 178.175 177.300 -0.436 0.000 1.151 251 P CA 1.091 63.889 63.100 -0.503 0.000 0.828 251 P CB 0.353 31.608 31.700 -0.742 0.000 0.788 252 Q N 0.311 119.892 119.800 -0.365 0.000 2.084 252 Q HA -0.157 4.335 4.340 0.254 0.000 0.202 252 Q C 2.003 177.743 176.000 -0.434 0.000 0.978 252 Q CA 1.452 57.057 55.803 -0.330 0.000 0.844 252 Q CB -0.155 28.428 28.738 -0.258 0.000 0.898 252 Q HN 0.058 nan 8.270 nan 0.000 0.426 253 K N 0.469 120.467 120.400 -0.670 0.000 2.062 253 K HA -0.121 4.351 4.320 0.254 0.000 0.205 253 K C 2.139 178.119 176.600 -1.033 0.000 1.051 253 K CA 1.264 56.891 56.287 -1.101 0.000 0.941 253 K CB -0.197 31.003 32.500 -2.166 0.000 0.719 253 K HN 0.409 nan 8.250 nan 0.000 0.440 254 Q N 0.419 119.720 119.800 -0.833 0.000 2.030 254 Q HA -0.140 4.353 4.340 0.254 0.000 0.204 254 Q C 2.215 178.077 176.000 -0.229 0.000 0.986 254 Q CA 1.787 57.283 55.803 -0.512 0.000 0.843 254 Q CB -0.329 27.980 28.738 -0.715 0.000 0.904 254 Q HN 0.333 nan 8.270 nan 0.000 0.420 255 A N 1.317 123.985 122.820 -0.254 0.000 1.883 255 A HA -0.272 4.201 4.320 0.254 0.000 0.217 255 A C 1.868 179.403 177.584 -0.082 0.000 1.186 255 A CA 1.814 53.769 52.037 -0.137 0.000 0.624 255 A CB -0.543 18.358 19.000 -0.166 0.000 0.822 255 A HN 0.373 nan 8.150 nan 0.000 0.444 256 E N -0.916 119.196 120.200 -0.146 0.000 2.110 256 E HA -0.169 4.334 4.350 0.254 0.000 0.193 256 E C 1.962 178.570 176.600 0.013 0.000 0.988 256 E CA 1.167 57.520 56.400 -0.080 0.000 0.804 256 E CB -0.235 29.375 29.700 -0.150 0.000 0.745 256 E HN 0.557 nan 8.360 nan 0.000 0.458 257 L N 0.830 122.056 121.223 0.005 0.000 2.027 257 L HA -0.162 4.330 4.340 0.254 0.000 0.206 257 L C 2.005 178.996 176.870 0.201 0.000 1.074 257 L CA 1.477 56.402 54.840 0.143 0.000 0.745 257 L CB -0.345 41.889 42.059 0.292 0.000 0.898 257 L HN 0.120 nan 8.230 nan 0.000 0.433 258 L N 0.171 121.503 121.223 0.183 0.000 2.046 258 L HA -0.200 4.292 4.340 0.254 0.000 0.208 258 L C 2.361 179.335 176.870 0.174 0.000 1.077 258 L CA 1.581 56.542 54.840 0.201 0.000 0.747 258 L CB -1.723 40.453 42.059 0.195 0.000 0.896 258 L HN 0.437 nan 8.230 nan 0.000 0.432 259 N N -0.910 117.869 118.700 0.133 0.000 2.223 259 N HA -0.235 4.657 4.740 0.254 0.000 0.185 259 N C 1.769 177.361 175.510 0.136 0.000 1.016 259 N CA 0.987 54.104 53.050 0.111 0.000 0.863 259 N CB -0.444 38.086 38.487 0.070 0.000 0.983 259 N HN 0.393 nan 8.380 nan 0.000 0.429 260 Y N 1.243 121.573 120.300 0.050 0.000 2.200 260 Y HA -0.013 4.688 4.550 0.253 0.000 0.290 260 Y C 2.105 178.049 175.900 0.075 0.000 1.137 260 Y CA 1.194 59.324 58.100 0.050 0.000 1.163 260 Y CB -0.237 38.245 38.460 0.037 0.000 0.988 260 Y HN -0.067 nan 8.280 nan 0.000 0.518 261 I N 0.272 120.996 120.570 0.256 0.000 2.163 261 I HA -0.314 4.008 4.170 0.254 0.000 0.243 261 I C 2.224 178.452 176.117 0.185 0.000 1.085 261 I CA 1.874 63.299 61.300 0.210 0.000 1.347 261 I CB -0.505 37.653 38.000 0.264 0.000 1.044 261 I HN 0.261 nan 8.210 nan 0.000 0.408 262 D N 0.940 121.434 120.400 0.156 0.000 2.092 262 D HA -0.226 4.566 4.640 0.254 0.000 0.193 262 D C 2.083 178.411 176.300 0.046 0.000 0.994 262 D CA 1.736 55.806 54.000 0.117 0.000 0.828 262 D CB 0.024 40.887 40.800 0.104 0.000 0.963 262 D HN 0.335 nan 8.370 nan 0.000 0.450 263 E N -0.892 119.303 120.200 -0.009 0.000 2.107 263 E HA -0.075 4.427 4.350 0.254 0.000 0.191 263 E C 1.754 178.283 176.600 -0.118 0.000 0.982 263 E CA 0.748 57.112 56.400 -0.060 0.000 0.809 263 E CB 0.161 29.824 29.700 -0.062 0.000 0.756 263 E HN 0.034 nan 8.360 nan 0.000 0.459 264 K N -1.184 119.085 120.400 -0.219 0.000 2.393 264 K HA 0.114 4.586 4.320 0.254 0.000 0.193 264 K C 0.499 177.091 176.600 -0.012 0.000 1.026 264 K CA 0.259 56.407 56.287 -0.230 0.000 1.064 264 K CB 0.376 32.523 32.500 -0.589 0.000 0.833 264 K HN 0.054 nan 8.250 nan 0.000 0.521 265 F N -1.467 118.394 119.950 -0.149 0.000 1.835 265 F HA 0.295 4.973 4.527 0.252 0.000 0.231 265 F C 1.617 177.367 175.800 -0.082 0.000 1.216 265 F CA 0.425 58.350 58.000 -0.124 0.000 1.310 265 F CB -0.494 38.446 39.000 -0.100 0.000 1.827 265 F HN -0.166 nan 8.300 nan 0.000 0.352 266 A N 0.374 123.198 122.820 0.007 0.000 1.917 266 A HA -0.197 4.275 4.320 0.254 0.000 0.219 266 A C 1.663 179.214 177.584 -0.056 0.000 1.182 266 A CA 2.038 54.048 52.037 -0.044 0.000 0.633 266 A CB -0.734 18.334 19.000 0.114 0.000 0.819 266 A HN 0.591 nan 8.150 nan 0.000 0.448 267 Q N -0.875 118.908 119.800 -0.029 0.000 2.320 267 Q HA 0.199 4.692 4.340 0.254 0.000 0.201 267 Q C 1.517 177.486 176.000 -0.052 0.000 0.910 267 Q CA 0.435 56.222 55.803 -0.026 0.000 0.946 267 Q CB 0.395 29.131 28.738 -0.005 0.000 1.062 267 Q HN 0.524 nan 8.270 nan 0.000 0.503 268 V N -0.235 119.622 119.914 -0.094 0.000 2.908 268 V HA 0.036 4.308 4.120 0.254 0.000 0.240 268 V C 0.814 176.829 176.094 -0.131 0.000 1.117 268 V CA 0.440 62.681 62.300 -0.098 0.000 1.133 268 V CB 0.245 32.013 31.823 -0.092 0.000 0.857 268 V HN 0.091 nan 8.190 nan 0.000 0.478 269 K N 1.814 122.077 120.400 -0.229 0.000 2.380 269 K HA 0.097 4.569 4.320 0.254 0.000 0.267 269 K C -1.368 175.188 176.600 -0.074 0.000 0.990 269 K CA -1.161 54.992 56.287 -0.223 0.000 0.946 269 K CB 0.114 32.388 32.500 -0.378 0.000 0.937 269 K HN 0.117 nan 8.250 nan 0.000 0.491 270 P HA -0.115 nan 4.420 nan 0.000 0.223 270 P C -0.066 177.261 177.300 0.046 0.000 1.151 270 P CA 1.324 64.440 63.100 0.027 0.000 0.787 270 P CB 0.303 32.032 31.700 0.049 0.000 0.788 271 D N -2.200 118.248 120.400 0.079 0.000 2.881 271 D HA 0.115 4.907 4.640 0.254 0.000 0.325 271 D C -0.010 176.354 176.300 0.107 0.000 1.621 271 D CA -0.435 53.615 54.000 0.084 0.000 0.785 271 D CB -1.079 39.766 40.800 0.074 0.000 1.233 271 D HN 0.125 nan 8.370 nan 0.000 0.447 272 I N 0.931 121.564 120.570 0.104 0.000 2.575 272 I HA 0.148 4.471 4.170 0.254 0.000 0.285 272 I C 0.986 177.177 176.117 0.124 0.000 1.085 272 I CA -0.252 61.131 61.300 0.138 0.000 1.403 272 I CB 0.835 38.889 38.000 0.090 0.000 1.409 272 I HN -0.035 nan 8.210 nan 0.000 0.557 273 N N 3.967 122.755 118.700 0.146 0.000 2.514 273 N HA 0.119 5.011 4.740 0.254 0.000 0.232 273 N C -0.245 175.348 175.510 0.138 0.000 1.107 273 N CA -0.012 53.122 53.050 0.140 0.000 1.174 273 N CB -0.056 38.513 38.487 0.137 0.000 1.545 273 N HN 0.546 nan 8.380 nan 0.000 0.591 274 Q N 0.697 120.555 119.800 0.097 0.000 2.293 274 Q HA 0.422 4.914 4.340 0.254 0.000 0.251 274 Q C -0.951 175.107 176.000 0.097 0.000 0.930 274 Q CA -0.278 55.540 55.803 0.026 0.000 0.893 274 Q CB 1.721 30.369 28.738 -0.149 0.000 1.215 274 Q HN 0.186 nan 8.270 nan 0.000 0.425 275 L N 2.987 124.266 121.223 0.094 0.000 2.376 275 L HA 0.533 5.025 4.340 0.254 0.000 0.275 275 L C -1.506 175.408 176.870 0.074 0.000 0.987 275 L CA -0.571 54.355 54.840 0.143 0.000 0.828 275 L CB 1.900 44.078 42.059 0.198 0.000 1.249 275 L HN 0.420 nan 8.230 nan 0.000 0.409 276 V N 5.529 125.478 119.914 0.058 0.000 2.876 276 V HA 0.700 4.972 4.120 0.254 0.000 0.312 276 V C -0.310 175.861 176.094 0.128 0.000 1.085 276 V CA -0.576 61.717 62.300 -0.012 0.000 0.945 276 V CB 1.978 33.670 31.823 -0.218 0.000 1.017 276 V HN 0.892 nan 8.190 nan 0.000 0.428 277 M N 3.390 123.095 119.600 0.174 0.000 2.518 277 M HA 0.777 5.410 4.480 0.254 0.000 0.300 277 M C -1.033 175.462 176.300 0.324 0.000 1.175 277 M CA -0.213 55.272 55.300 0.308 0.000 0.890 277 M CB 1.692 34.492 32.600 0.335 0.000 1.710 277 M HN 0.537 nan 8.290 nan 0.000 0.453 278 C N 4.916 124.458 119.300 0.402 0.000 2.281 278 C HA 0.839 5.452 4.460 0.254 0.000 0.325 278 C C -2.278 172.905 174.990 0.323 0.000 1.282 278 C CA -1.468 57.674 59.018 0.206 0.000 1.640 278 C CB 0.998 28.605 27.740 -0.223 0.000 2.288 278 C HN 0.789 nan 8.230 nan 0.000 0.507 279 P HA 0.197 nan 4.420 nan 0.000 0.274 279 P C 0.584 178.121 177.300 0.395 0.000 1.246 279 P CA 0.219 63.599 63.100 0.467 0.000 0.795 279 P CB 0.692 32.714 31.700 0.538 0.000 1.006 280 T N -0.493 114.254 114.554 0.321 0.000 2.777 280 T HA -0.093 4.410 4.350 0.254 0.000 0.266 280 T C 0.539 175.249 174.700 0.017 0.000 1.040 280 T CA 1.367 63.556 62.100 0.149 0.000 1.141 280 T CB -0.364 68.500 68.868 -0.007 0.000 0.868 280 T HN 0.509 nan 8.240 nan 0.000 0.444 281 E N 1.606 121.650 120.200 -0.261 0.000 1.861 281 E HA 0.122 4.625 4.350 0.254 0.000 0.263 281 E C -0.197 176.510 176.600 0.178 0.000 1.137 281 E CA -0.295 56.053 56.400 -0.087 0.000 0.944 281 E CB 0.174 29.814 29.700 -0.100 0.000 1.092 281 E HN 0.715 nan 8.360 nan 0.000 0.420 282 Y N 1.496 121.760 120.300 -0.061 0.000 2.458 282 Y HA 0.253 4.957 4.550 0.257 0.000 0.256 282 Y C -0.155 175.165 175.900 -0.966 0.000 1.159 282 Y CA -0.954 56.987 58.100 -0.264 0.000 1.261 282 Y CB -0.066 38.163 38.460 -0.385 0.000 1.119 282 Y HN 0.244 nan 8.280 nan 0.000 0.524 283 N N -1.661 116.328 118.700 -1.185 0.000 2.591 283 N HA 0.173 5.066 4.740 0.254 0.000 0.263 283 N C -0.010 175.071 175.510 -0.716 0.000 1.308 283 N CA -1.075 51.080 53.050 -1.491 0.000 0.837 283 N CB 1.469 39.343 38.487 -1.022 0.000 1.548 283 N HN -0.048 nan 8.380 nan 0.000 0.493 284 K N 0.022 120.183 120.400 -0.398 0.000 2.032 284 K HA -0.188 4.284 4.320 0.254 0.000 0.209 284 K C 1.449 177.949 176.600 -0.167 0.000 1.048 284 K CA 2.215 58.391 56.287 -0.185 0.000 0.927 284 K CB -0.305 31.959 32.500 -0.392 0.000 0.712 284 K HN 0.688 nan 8.250 nan 0.000 0.441 285 S N -0.930 114.682 115.700 -0.147 0.000 2.442 285 S HA -0.134 4.488 4.470 0.254 0.000 0.236 285 S C 1.302 175.979 174.600 0.129 0.000 1.007 285 S CA 0.622 58.815 58.200 -0.012 0.000 0.965 285 S CB -0.328 62.885 63.200 0.020 0.000 0.773 285 S HN 0.447 nan 8.310 nan 0.000 0.504 286 W N 2.349 123.473 121.300 -0.295 0.000 3.278 286 W HA 0.524 5.343 4.660 0.265 0.000 0.308 286 W C 0.378 176.772 176.519 -0.208 0.000 1.253 286 W CA -1.187 55.971 57.345 -0.311 0.000 1.759 286 W CB -0.539 28.592 29.460 -0.548 0.000 1.093 286 W HN 0.126 nan 8.180 nan 0.000 0.648 287 S N 1.216 116.976 115.700 0.100 0.000 2.585 287 S HA 0.174 4.797 4.470 0.254 0.000 0.277 287 S C -0.114 174.573 174.600 0.145 0.000 1.241 287 S CA -0.518 57.791 58.200 0.182 0.000 1.041 287 S CB 1.090 64.558 63.200 0.447 0.000 0.987 287 S HN -0.010 nan 8.310 nan 0.000 0.512 288 N N 2.109 120.899 118.700 0.151 0.000 2.527 288 N HA 0.345 5.237 4.740 0.254 0.000 0.236 288 N C -2.229 173.396 175.510 0.191 0.000 0.999 288 N CA -2.256 50.868 53.050 0.124 0.000 0.935 288 N CB 1.181 39.711 38.487 0.071 0.000 1.132 288 N HN 0.133 nan 8.380 nan 0.000 0.511 289 P HA -0.001 nan 4.420 nan 0.000 0.225 289 P C 0.192 177.581 177.300 0.149 0.000 1.148 289 P CA 0.947 64.211 63.100 0.274 0.000 0.779 289 P CB 0.387 32.266 31.700 0.299 0.000 0.780 290 N N -1.314 117.450 118.700 0.108 0.000 2.236 290 N HA 0.091 4.984 4.740 0.254 0.000 0.196 290 N C 1.029 176.574 175.510 0.058 0.000 1.114 290 N CA 0.262 53.353 53.050 0.068 0.000 0.859 290 N CB 0.428 38.946 38.487 0.052 0.000 0.982 290 N HN 0.099 nan 8.380 nan 0.000 0.493 291 G N 0.231 109.077 108.800 0.078 0.000 2.502 291 G HA2 0.213 4.326 3.960 0.254 0.000 0.305 291 G HA3 0.213 4.326 3.960 0.254 0.000 0.305 291 G C 0.318 175.265 174.900 0.078 0.000 1.190 291 G CA -0.503 44.644 45.100 0.077 0.000 0.933 291 G HN 0.123 nan 8.290 nan 0.000 0.503 292 N N -1.135 117.606 118.700 0.069 0.000 2.230 292 N HA 0.053 4.945 4.740 0.254 0.000 0.202 292 N C 1.011 176.547 175.510 0.042 0.000 1.119 292 N CA -0.318 52.752 53.050 0.033 0.000 0.851 292 N CB 0.321 38.805 38.487 -0.006 0.000 0.990 292 N HN 0.602 nan 8.380 nan 0.000 0.497 293 Y N 1.425 121.728 120.300 0.004 0.000 2.114 293 Y HA -0.155 4.547 4.550 0.253 0.000 0.284 293 Y C 1.656 177.561 175.900 0.008 0.000 1.143 293 Y CA 1.556 59.661 58.100 0.008 0.000 1.135 293 Y CB -0.014 38.470 38.460 0.040 0.000 0.980 293 Y HN 0.024 nan 8.280 nan 0.000 0.499 294 L N -0.466 120.910 121.223 0.256 0.000 2.179 294 L HA -0.136 4.356 4.340 0.254 0.000 0.208 294 L C 2.553 179.398 176.870 -0.042 0.000 1.096 294 L CA 1.517 56.446 54.840 0.147 0.000 0.779 294 L CB -0.805 41.356 42.059 0.171 0.000 0.922 294 L HN 0.397 nan 8.230 nan 0.000 0.443 295 T N -4.728 109.789 114.554 -0.061 0.000 2.857 295 T HA -0.145 4.357 4.350 0.254 0.000 0.266 295 T C 1.831 176.466 174.700 -0.109 0.000 1.048 295 T CA 1.528 63.572 62.100 -0.095 0.000 1.139 295 T CB -0.609 68.207 68.868 -0.087 0.000 0.874 295 T HN 0.136 nan 8.240 nan 0.000 0.455 296 T N 2.529 117.001 114.554 -0.136 0.000 2.684 296 T HA 0.065 4.567 4.350 0.254 0.000 0.267 296 T C 1.898 176.482 174.700 -0.193 0.000 1.036 296 T CA 1.272 63.269 62.100 -0.173 0.000 1.148 296 T CB -0.545 68.194 68.868 -0.216 0.000 0.863 296 T HN 0.289 nan 8.240 nan 0.000 0.436 297 L N 0.512 121.588 121.223 -0.244 0.000 2.017 297 L HA -0.058 4.434 4.340 0.254 0.000 0.208 297 L C 3.036 179.849 176.870 -0.095 0.000 1.073 297 L CA 1.565 56.295 54.840 -0.183 0.000 0.745 297 L CB -1.160 40.803 42.059 -0.161 0.000 0.894 297 L HN 0.376 nan 8.230 nan 0.000 0.432 298 G N -0.359 108.389 108.800 -0.086 0.000 2.418 298 G HA2 -0.252 3.860 3.960 0.254 0.000 0.217 298 G HA3 -0.252 3.860 3.960 0.254 0.000 0.217 298 G C 1.143 176.008 174.900 -0.059 0.000 1.158 298 G CA 0.898 45.959 45.100 -0.066 0.000 0.771 298 G HN 0.305 nan 8.290 nan 0.000 0.545 299 D N 0.327 120.684 120.400 -0.072 0.000 2.123 299 D HA -0.014 4.778 4.640 0.254 0.000 0.200 299 D C 2.468 178.736 176.300 -0.054 0.000 0.976 299 D CA 0.796 54.759 54.000 -0.061 0.000 0.831 299 D CB 0.018 40.777 40.800 -0.068 0.000 0.974 299 D HN 0.145 nan 8.370 nan 0.000 0.469 300 K N 0.126 120.484 120.400 -0.069 0.000 2.242 300 K HA 0.142 4.614 4.320 0.254 0.000 0.200 300 K C 0.975 177.550 176.600 -0.042 0.000 1.050 300 K CA -0.124 56.124 56.287 -0.064 0.000 0.981 300 K CB 0.003 32.445 32.500 -0.096 0.000 0.795 300 K HN 0.177 nan 8.250 nan 0.000 0.477 301 L N 3.346 124.547 121.223 -0.036 0.000 2.513 301 L HA -0.021 4.472 4.340 0.254 0.000 0.272 301 L C 0.170 177.051 176.870 0.018 0.000 1.187 301 L CA -0.232 54.608 54.840 0.000 0.000 0.895 301 L CB 0.042 42.111 42.059 0.017 0.000 1.147 301 L HN 0.084 nan 8.230 nan 0.000 0.483 302 N N 5.325 124.046 118.700 0.034 0.000 2.353 302 N HA -0.029 4.863 4.740 0.254 0.000 0.248 302 N C -1.617 173.923 175.510 0.049 0.000 1.240 302 N CA -1.060 52.014 53.050 0.040 0.000 0.862 302 N CB 0.448 38.966 38.487 0.051 0.000 1.086 302 N HN 0.321 nan 8.380 nan 0.000 0.453 303 P HA -0.083 nan 4.420 nan 0.000 0.222 303 P C 0.882 178.226 177.300 0.072 0.000 1.147 303 P CA 1.042 64.172 63.100 0.049 0.000 0.790 303 P CB 0.180 31.903 31.700 0.038 0.000 0.780 304 S N -1.575 114.172 115.700 0.079 0.000 2.527 304 S HA 0.047 4.669 4.470 0.254 0.000 0.222 304 S C 0.833 175.501 174.600 0.114 0.000 0.985 304 S CA 0.008 58.269 58.200 0.100 0.000 0.921 304 S CB -0.971 62.285 63.200 0.094 0.000 0.772 304 S HN 0.031 nan 8.310 nan 0.000 0.529 305 I N 2.857 123.489 120.570 0.104 0.000 2.441 305 I HA 0.174 4.496 4.170 0.254 0.000 0.287 305 I C 0.190 176.376 176.117 0.115 0.000 1.049 305 I CA -0.488 60.878 61.300 0.111 0.000 1.381 305 I CB 0.683 38.751 38.000 0.114 0.000 1.409 305 I HN 0.160 nan 8.210 nan 0.000 0.523 306 Q N 6.434 126.294 119.800 0.099 0.000 2.299 306 Q HA 0.534 5.026 4.340 0.254 0.000 0.246 306 Q C -0.550 175.516 176.000 0.110 0.000 0.935 306 Q CA -0.240 55.631 55.803 0.114 0.000 0.887 306 Q CB 2.223 30.982 28.738 0.033 0.000 1.223 306 Q HN 0.526 nan 8.270 nan 0.000 0.439 307 I N 2.556 123.230 120.570 0.172 0.000 2.418 307 I HA 0.322 4.644 4.170 0.254 0.000 0.287 307 I C 0.034 176.319 176.117 0.280 0.000 1.008 307 I CA -0.465 60.956 61.300 0.202 0.000 1.104 307 I CB 1.309 39.416 38.000 0.178 0.000 1.264 307 I HN 0.361 nan 8.210 nan 0.000 0.438 308 M N 5.257 125.028 119.600 0.284 0.000 2.227 308 M HA 0.376 5.008 4.480 0.254 0.000 0.316 308 M C -0.850 175.734 176.300 0.473 0.000 1.144 308 M CA 0.059 55.574 55.300 0.358 0.000 1.121 308 M CB 1.780 34.540 32.600 0.267 0.000 1.440 308 M HN 0.570 nan 8.290 nan 0.000 0.473 309 W N 0.671 122.075 121.300 0.173 0.000 3.800 309 W HA 0.156 4.968 4.660 0.253 0.000 0.299 309 W C -0.394 176.182 176.519 0.095 0.000 1.231 309 W CA -0.526 56.897 57.345 0.130 0.000 1.232 309 W CB 1.640 31.198 29.460 0.163 0.000 1.291 309 W HN 0.797 nan 8.180 nan 0.000 0.514 310 T N 1.188 115.479 114.554 -0.437 0.000 3.069 310 T HA 0.486 4.988 4.350 0.254 0.000 0.252 310 T C 0.786 175.262 174.700 -0.372 0.000 1.053 310 T CA 1.104 62.997 62.100 -0.344 0.000 0.964 310 T CB 0.716 69.327 68.868 -0.429 0.000 1.005 310 T HN 1.279 nan 8.240 nan 0.000 0.532 311 G N 1.205 109.586 108.800 -0.697 0.000 2.341 311 G HA2 -0.141 3.971 3.960 0.254 0.000 0.196 311 G HA3 -0.141 3.971 3.960 0.254 0.000 0.196 311 G C -0.329 174.410 174.900 -0.268 0.000 1.231 311 G CA 0.082 45.062 45.100 -0.200 0.000 1.155 311 G HN 0.157 nan 8.290 nan 0.000 0.529 312 D N 1.068 121.420 120.400 -0.081 0.000 2.224 312 D HA 0.113 4.905 4.640 0.254 0.000 0.205 312 D C 1.508 177.675 176.300 -0.222 0.000 0.965 312 D CA 1.137 55.068 54.000 -0.115 0.000 0.852 312 D CB 0.157 40.927 40.800 -0.050 0.000 0.947 312 D HN 0.413 nan 8.370 nan 0.000 0.494 313 R N -0.887 119.456 120.500 -0.261 0.000 2.905 313 R HA 0.357 4.849 4.340 0.254 0.000 0.260 313 R C 1.228 177.235 176.300 -0.489 0.000 1.086 313 R CA -0.763 55.150 56.100 -0.310 0.000 0.978 313 R CB 1.368 31.567 30.300 -0.169 0.000 1.215 313 R HN -0.278 nan 8.270 nan 0.000 0.480 314 V N 1.082 120.624 119.914 -0.619 0.000 2.282 314 V HA -0.151 4.122 4.120 0.254 0.000 0.249 314 V C 1.083 176.765 176.094 -0.687 0.000 1.057 314 V CA 1.616 63.450 62.300 -0.776 0.000 1.032 314 V CB -0.204 31.053 31.823 -0.944 0.000 0.645 314 V HN 0.460 nan 8.190 nan 0.000 0.447 315 I N 1.325 121.490 120.570 -0.675 0.000 2.359 315 I HA 0.511 4.833 4.170 0.254 0.000 0.284 315 I C -0.106 175.764 176.117 -0.411 0.000 1.018 315 I CA 0.311 61.217 61.300 -0.656 0.000 1.173 315 I CB 0.493 38.010 38.000 -0.806 0.000 1.326 315 I HN 0.395 nan 8.210 nan 0.000 0.462 316 S N 4.277 119.819 115.700 -0.262 0.000 2.588 316 S HA 0.612 5.234 4.470 0.254 0.000 0.269 316 S C -1.284 173.478 174.600 0.269 0.000 1.157 316 S CA -1.018 57.207 58.200 0.041 0.000 0.824 316 S CB 2.702 65.904 63.200 0.004 0.000 1.126 316 S HN 0.387 nan 8.310 nan 0.000 0.464 317 D N 0.985 121.570 120.400 0.309 0.000 2.229 317 D HA 0.466 5.258 4.640 0.254 0.000 0.249 317 D C -0.113 176.254 176.300 0.112 0.000 1.027 317 D CA -0.417 53.725 54.000 0.237 0.000 0.923 317 D CB 0.806 41.693 40.800 0.145 0.000 1.174 317 D HN 0.484 nan 8.370 nan 0.000 0.443 318 I N 1.513 122.108 120.570 0.041 0.000 2.342 318 I HA 0.145 4.467 4.170 0.254 0.000 0.291 318 I C 1.071 177.247 176.117 0.099 0.000 1.010 318 I CA -0.397 60.974 61.300 0.118 0.000 1.308 318 I CB 0.202 38.318 38.000 0.195 0.000 1.400 318 I HN 0.281 nan 8.210 nan 0.000 0.488 319 T N 2.668 117.295 114.554 0.122 0.000 2.945 319 T HA 0.434 4.936 4.350 0.254 0.000 0.286 319 T C 1.094 175.863 174.700 0.116 0.000 1.025 319 T CA -0.778 61.384 62.100 0.103 0.000 1.039 319 T CB 2.299 71.222 68.868 0.092 0.000 1.068 319 T HN 0.647 nan 8.240 nan 0.000 0.497 320 R N 0.402 120.958 120.500 0.094 0.000 2.080 320 R HA -0.155 4.337 4.340 0.254 0.000 0.236 320 R C 1.324 177.687 176.300 0.104 0.000 1.137 320 R CA 2.250 58.404 56.100 0.089 0.000 0.943 320 R CB -0.565 29.776 30.300 0.068 0.000 0.846 320 R HN 0.731 nan 8.270 nan 0.000 0.431 321 D N -0.789 119.673 120.400 0.104 0.000 2.117 321 D HA -0.081 4.712 4.640 0.254 0.000 0.197 321 D C 1.722 178.124 176.300 0.170 0.000 0.987 321 D CA 1.516 55.589 54.000 0.123 0.000 0.829 321 D CB -0.555 40.306 40.800 0.101 0.000 0.961 321 D HN 0.518 nan 8.370 nan 0.000 0.460 322 G N 0.729 109.629 108.800 0.166 0.000 2.418 322 G HA2 -0.228 3.884 3.960 0.254 0.000 0.217 322 G HA3 -0.228 3.884 3.960 0.254 0.000 0.217 322 G C 1.712 176.788 174.900 0.293 0.000 1.158 322 G CA 0.226 45.463 45.100 0.229 0.000 0.771 322 G HN 0.313 nan 8.290 nan 0.000 0.545 323 I N 0.565 121.269 120.570 0.223 0.000 2.546 323 I HA -0.094 4.229 4.170 0.254 0.000 0.255 323 I C 2.740 178.916 176.117 0.098 0.000 1.163 323 I CA 0.787 62.186 61.300 0.165 0.000 1.457 323 I CB 0.124 38.220 38.000 0.160 0.000 1.092 323 I HN 0.100 nan 8.210 nan 0.000 0.434 324 S N 0.044 115.819 115.700 0.124 0.000 2.355 324 S HA -0.252 4.370 4.470 0.254 0.000 0.222 324 S C 1.446 176.098 174.600 0.087 0.000 1.031 324 S CA 1.550 59.801 58.200 0.086 0.000 0.993 324 S CB -0.528 62.728 63.200 0.093 0.000 0.859 324 S HN 0.687 nan 8.310 nan 0.000 0.453 325 W N 1.789 123.075 121.300 -0.024 0.000 2.335 325 W HA -0.184 4.627 4.660 0.252 0.000 0.311 325 W C 1.972 178.404 176.519 -0.145 0.000 1.213 325 W CA 1.284 58.605 57.345 -0.039 0.000 1.274 325 W CB -0.401 29.076 29.460 0.029 0.000 1.148 325 W HN 0.245 nan 8.180 nan 0.000 0.498 326 I N 1.421 122.019 120.570 0.046 0.000 2.286 326 I HA -0.253 4.069 4.170 0.254 0.000 0.245 326 I C 1.868 177.760 176.117 -0.375 0.000 1.104 326 I CA 1.796 62.836 61.300 -0.434 0.000 1.397 326 I CB -1.017 36.215 38.000 -1.280 0.000 1.072 326 I HN -0.064 nan 8.210 nan 0.000 0.417 327 N N 0.981 119.547 118.700 -0.222 0.000 2.149 327 N HA -0.206 4.686 4.740 0.254 0.000 0.188 327 N C 1.799 177.218 175.510 -0.152 0.000 1.019 327 N CA 1.407 54.372 53.050 -0.143 0.000 0.857 327 N CB -0.336 38.114 38.487 -0.062 0.000 0.997 327 N HN 0.500 nan 8.380 nan 0.000 0.426 328 E N 0.227 120.315 120.200 -0.187 0.000 2.118 328 E HA -0.144 4.359 4.350 0.254 0.000 0.195 328 E C 1.905 178.361 176.600 -0.241 0.000 0.992 328 E CA 0.955 57.233 56.400 -0.202 0.000 0.804 328 E CB 0.053 29.607 29.700 -0.243 0.000 0.741 328 E HN 0.330 nan 8.360 nan 0.000 0.458 329 R N 0.128 120.427 120.500 -0.334 0.000 2.090 329 R HA 0.027 4.520 4.340 0.254 0.000 0.219 329 R C 2.483 178.665 176.300 -0.197 0.000 1.100 329 R CA 0.868 56.782 56.100 -0.310 0.000 0.991 329 R CB -0.091 29.938 30.300 -0.451 0.000 0.893 329 R HN 0.240 nan 8.270 nan 0.000 0.443 330 I N -1.386 119.074 120.570 -0.183 0.000 3.419 330 I HA 0.092 4.414 4.170 0.254 0.000 0.286 330 I C -0.370 175.706 176.117 -0.069 0.000 1.268 330 I CA 0.154 61.392 61.300 -0.104 0.000 1.414 330 I CB 0.193 38.147 38.000 -0.077 0.000 1.074 330 I HN -0.064 nan 8.210 nan 0.000 0.457 331 K N 2.328 122.678 120.400 -0.083 0.000 3.129 331 K HA -0.194 4.278 4.320 0.254 0.000 0.273 331 K C -0.359 176.227 176.600 -0.023 0.000 1.123 331 K CA 1.117 57.371 56.287 -0.055 0.000 0.800 331 K CB -2.011 30.459 32.500 -0.050 0.000 1.238 331 K HN 0.890 nan 8.250 nan 0.000 0.492 332 R N -2.588 117.903 120.500 -0.015 0.000 2.728 332 R HA 0.451 4.943 4.340 0.254 0.000 0.274 332 R C -3.432 172.886 176.300 0.030 0.000 1.032 332 R CA -1.888 54.225 56.100 0.022 0.000 0.866 332 R CB 0.992 31.323 30.300 0.051 0.000 1.263 332 R HN -0.286 nan 8.270 nan 0.000 0.475 333 P HA 0.144 nan 4.420 nan 0.000 0.276 333 P C -0.373 177.000 177.300 0.121 0.000 1.253 333 P CA -0.029 63.114 63.100 0.072 0.000 0.766 333 P CB 1.050 32.796 31.700 0.076 0.000 0.845 334 A N 4.096 126.979 122.820 0.104 0.000 2.555 334 A HA -0.019 4.453 4.320 0.254 0.000 0.233 334 A C -0.523 177.230 177.584 0.282 0.000 1.060 334 A CA 0.310 52.453 52.037 0.177 0.000 0.759 334 A CB -0.544 18.535 19.000 0.132 0.000 0.995 334 A HN 0.619 nan 8.150 nan 0.000 0.506 335 Y N 3.652 124.076 120.300 0.208 0.000 2.504 335 Y HA 0.395 5.093 4.550 0.246 0.000 0.339 335 Y C -0.131 175.899 175.900 0.217 0.000 0.974 335 Y CA -1.128 57.100 58.100 0.214 0.000 1.232 335 Y CB 0.433 39.008 38.460 0.191 0.000 1.108 335 Y HN 0.493 nan 8.280 nan 0.000 0.509 336 I N 6.293 127.002 120.570 0.231 0.000 2.533 336 I HA -0.140 4.182 4.170 0.254 0.000 0.284 336 I C -0.158 176.004 176.117 0.076 0.000 1.109 336 I CA -0.196 61.188 61.300 0.140 0.000 1.412 336 I CB 0.243 38.199 38.000 -0.074 0.000 1.396 336 I HN 0.726 nan 8.210 nan 0.000 0.543 337 W N 9.130 130.391 121.300 -0.064 0.000 2.295 337 W HA 0.183 5.018 4.660 0.292 0.000 0.333 337 W C -1.194 175.216 176.519 -0.182 0.000 0.990 337 W CA -1.488 55.768 57.345 -0.149 0.000 1.453 337 W CB 0.870 30.211 29.460 -0.197 0.000 1.263 337 W HN 0.557 nan 8.180 nan 0.000 0.380 338 W N 7.754 128.911 121.300 -0.238 0.000 2.332 338 W HA 0.262 5.040 4.660 0.197 0.000 0.306 338 W C 0.165 176.663 176.519 -0.034 0.000 1.149 338 W CA -0.676 56.539 57.345 -0.216 0.000 1.271 338 W CB 0.583 29.796 29.460 -0.413 0.000 1.243 338 W HN 0.223 nan 8.180 nan 0.000 0.459 339 N N 7.001 125.509 118.700 -0.320 0.000 3.331 339 N HA 0.111 5.003 4.740 0.254 0.000 0.303 339 N C -1.626 173.502 175.510 -0.637 0.000 1.326 339 N CA 0.132 52.965 53.050 -0.362 0.000 1.207 339 N CB -0.491 37.803 38.487 -0.322 0.000 1.477 339 N HN 0.342 nan 8.380 nan 0.000 0.541 340 F N 1.023 120.368 119.950 -1.010 0.000 2.635 340 F HA 0.350 5.025 4.527 0.246 0.000 0.314 340 F C -2.257 173.186 175.800 -0.596 0.000 1.119 340 F CA -1.719 55.718 58.000 -0.938 0.000 1.000 340 F CB 2.373 40.499 39.000 -1.456 0.000 1.278 340 F HN -0.041 nan 8.300 nan 0.000 0.446 341 P HA 0.029 nan 4.420 nan 0.000 0.256 341 P C 0.207 177.104 177.300 -0.671 0.000 1.384 341 P CA 0.348 62.594 63.100 -1.424 0.000 0.879 341 P CB 0.261 31.248 31.700 -1.188 0.000 1.403 342 V N 2.130 121.797 119.914 -0.412 0.000 2.678 342 V HA -0.077 4.195 4.120 0.254 0.000 0.304 342 V C 1.148 177.104 176.094 -0.229 0.000 1.086 342 V CA 1.602 63.760 62.300 -0.237 0.000 1.246 342 V CB -0.023 31.758 31.823 -0.069 0.000 0.861 342 V HN 0.402 nan 8.190 nan 0.000 0.491 343 S N 2.230 117.771 115.700 -0.265 0.000 2.749 343 S HA 0.165 4.787 4.470 0.254 0.000 0.246 343 S C 0.773 175.226 174.600 -0.244 0.000 1.023 343 S CA 0.095 58.097 58.200 -0.329 0.000 1.012 343 S CB 0.167 63.217 63.200 -0.251 0.000 0.942 343 S HN 0.963 nan 8.310 nan 0.000 0.531 344 D N 1.630 121.988 120.400 -0.070 0.000 2.371 344 D HA -0.145 4.647 4.640 0.254 0.000 0.221 344 D C 1.115 177.485 176.300 0.117 0.000 0.986 344 D CA 0.454 54.485 54.000 0.053 0.000 0.899 344 D CB -0.694 40.210 40.800 0.173 0.000 0.902 344 D HN 0.749 nan 8.370 nan 0.000 0.530 345 Y N -0.675 119.638 120.300 0.022 0.000 2.481 345 Y HA 0.389 5.086 4.550 0.245 0.000 0.247 345 Y C 0.526 176.460 175.900 0.056 0.000 1.151 345 Y CA -0.652 57.467 58.100 0.030 0.000 1.238 345 Y CB 0.198 38.706 38.460 0.079 0.000 1.179 345 Y HN -0.042 nan 8.280 nan 0.000 0.524 346 V N -1.824 117.897 119.914 -0.322 0.000 2.637 346 V HA 0.479 4.751 4.120 0.254 0.000 0.296 346 V C 0.768 176.873 176.094 0.018 0.000 1.118 346 V CA -0.744 61.447 62.300 -0.182 0.000 1.230 346 V CB 0.270 31.843 31.823 -0.416 0.000 1.360 346 V HN 0.239 nan 8.190 nan 0.000 0.620 347 R N 1.407 121.965 120.500 0.096 0.000 2.189 347 R HA -0.065 4.427 4.340 0.254 0.000 0.223 347 R C 1.503 177.993 176.300 0.316 0.000 1.092 347 R CA 1.653 57.853 56.100 0.166 0.000 0.989 347 R CB 0.062 30.471 30.300 0.181 0.000 0.876 347 R HN 0.884 nan 8.270 nan 0.000 0.457 348 D N -0.871 119.721 120.400 0.320 0.000 2.349 348 D HA -0.071 4.721 4.640 0.254 0.000 0.224 348 D C 0.216 176.792 176.300 0.460 0.000 1.029 348 D CA 0.581 54.794 54.000 0.355 0.000 0.879 348 D CB -0.140 40.755 40.800 0.160 0.000 0.906 348 D HN 0.242 nan 8.370 nan 0.000 0.528 349 H N -0.127 119.114 119.070 0.284 0.000 2.529 349 H HA 0.446 5.154 4.556 0.252 0.000 0.348 349 H C -0.183 175.048 175.328 -0.162 0.000 1.152 349 H CA -0.902 55.234 56.048 0.147 0.000 1.202 349 H CB 2.252 32.032 29.762 0.031 0.000 1.562 349 H HN -0.097 nan 8.280 nan 0.000 0.515 350 L N 3.184 124.207 121.223 -0.333 0.000 2.322 350 L HA 0.324 4.816 4.340 0.254 0.000 0.279 350 L C -0.214 176.520 176.870 -0.227 0.000 1.036 350 L CA -0.656 53.891 54.840 -0.488 0.000 0.807 350 L CB 1.239 42.824 42.059 -0.791 0.000 1.226 350 L HN 0.330 nan 8.230 nan 0.000 0.433 351 L N 5.468 126.567 121.223 -0.207 0.000 2.387 351 L HA 0.348 4.840 4.340 0.254 0.000 0.259 351 L C 0.226 177.051 176.870 -0.075 0.000 1.050 351 L CA -0.059 54.710 54.840 -0.118 0.000 0.922 351 L CB 0.742 42.675 42.059 -0.211 0.000 1.280 351 L HN 0.636 nan 8.230 nan 0.000 0.449 352 L N 1.534 122.768 121.223 0.019 0.000 2.857 352 L HA 0.354 4.846 4.340 0.254 0.000 0.249 352 L C 1.251 178.330 176.870 0.349 0.000 1.172 352 L CA -0.200 54.702 54.840 0.103 0.000 0.980 352 L CB 0.445 42.496 42.059 -0.013 0.000 1.299 352 L HN 0.576 nan 8.230 nan 0.000 0.535 353 G N 0.638 109.623 108.800 0.309 0.000 2.588 353 G HA2 0.399 4.511 3.960 0.254 0.000 0.281 353 G HA3 0.399 4.511 3.960 0.254 0.000 0.281 353 G C -2.464 172.519 174.900 0.139 0.000 1.236 353 G CA -0.974 44.224 45.100 0.164 0.000 0.969 353 G HN -0.144 nan 8.290 nan 0.000 0.504 354 P HA 0.086 nan 4.420 nan 0.000 0.269 354 P C -0.289 177.055 177.300 0.074 0.000 1.217 354 P CA -0.221 62.701 63.100 -0.296 0.000 0.783 354 P CB 0.811 31.867 31.700 -1.073 0.000 0.898 355 V N 4.125 124.177 119.914 0.229 0.000 2.385 355 V HA 0.294 4.566 4.120 0.254 0.000 0.269 355 V C -0.015 176.205 176.094 0.209 0.000 1.043 355 V CA 0.343 62.792 62.300 0.249 0.000 0.906 355 V CB -0.817 31.249 31.823 0.404 0.000 0.995 355 V HN 0.603 nan 8.190 nan 0.000 0.467 356 Y N 2.065 122.325 120.300 -0.066 0.000 2.670 356 Y HA 0.847 5.553 4.550 0.260 0.000 0.334 356 Y C 0.679 176.503 175.900 -0.126 0.000 1.185 356 Y CA -0.435 57.607 58.100 -0.096 0.000 1.053 356 Y CB 1.543 39.918 38.460 -0.142 0.000 1.298 356 Y HN 0.707 nan 8.280 nan 0.000 0.459 357 G N 0.723 109.526 108.800 0.006 0.000 2.238 357 G HA2 -0.233 3.880 3.960 0.254 0.000 0.217 357 G HA3 -0.233 3.880 3.960 0.254 0.000 0.217 357 G C -0.696 174.139 174.900 -0.109 0.000 0.996 357 G CA -0.174 44.908 45.100 -0.031 0.000 0.632 357 G HN 0.709 nan 8.290 nan 0.000 0.503 358 N N 1.951 120.464 118.700 -0.312 0.000 2.472 358 N HA 0.327 5.219 4.740 0.254 0.000 0.277 358 N C -0.680 174.770 175.510 -0.100 0.000 1.081 358 N CA -0.359 52.483 53.050 -0.346 0.000 0.973 358 N CB 1.377 39.345 38.487 -0.865 0.000 1.105 358 N HN 0.330 nan 8.380 nan 0.000 0.470 359 D N 0.991 121.401 120.400 0.016 0.000 2.533 359 D HA -0.065 4.727 4.640 0.254 0.000 0.236 359 D C 0.809 177.193 176.300 0.140 0.000 1.137 359 D CA 0.516 54.562 54.000 0.077 0.000 0.867 359 D CB 0.784 41.627 40.800 0.072 0.000 1.170 359 D HN 0.555 nan 8.370 nan 0.000 0.474 360 T N -0.640 113.991 114.554 0.128 0.000 3.122 360 T HA 0.004 4.507 4.350 0.254 0.000 0.250 360 T C 1.278 175.975 174.700 -0.005 0.000 1.067 360 T CA 0.441 62.603 62.100 0.104 0.000 0.966 360 T CB -0.125 68.830 68.868 0.145 0.000 1.002 360 T HN 0.397 nan 8.240 nan 0.000 0.542 361 T N -0.348 114.211 114.554 0.008 0.000 3.084 361 T HA 0.327 4.829 4.350 0.254 0.000 0.270 361 T C 1.120 175.813 174.700 -0.013 0.000 1.008 361 T CA -0.485 61.610 62.100 -0.008 0.000 0.900 361 T CB -0.705 68.171 68.868 0.013 0.000 1.084 361 T HN 0.654 nan 8.240 nan 0.000 0.538 362 I N -1.809 118.753 120.570 -0.014 0.000 3.877 362 I HA 0.721 5.043 4.170 0.254 0.000 0.332 362 I C 1.952 178.056 176.117 -0.022 0.000 1.525 362 I CA -0.773 60.530 61.300 0.004 0.000 1.146 362 I CB -0.201 37.828 38.000 0.048 0.000 1.137 362 I HN 0.076 nan 8.210 nan 0.000 0.424 363 A N 2.502 125.274 122.820 -0.081 0.000 1.917 363 A HA -0.215 4.257 4.320 0.254 0.000 0.219 363 A C 2.315 179.865 177.584 -0.056 0.000 1.182 363 A CA 1.855 53.824 52.037 -0.113 0.000 0.633 363 A CB -0.449 18.453 19.000 -0.164 0.000 0.819 363 A HN 0.560 nan 8.150 nan 0.000 0.448 364 K N -0.402 119.978 120.400 -0.034 0.000 2.283 364 K HA -0.087 4.385 4.320 0.254 0.000 0.202 364 K C 0.973 177.578 176.600 0.007 0.000 1.048 364 K CA 1.120 57.399 56.287 -0.014 0.000 0.948 364 K CB 0.003 32.497 32.500 -0.009 0.000 0.742 364 K HN 0.468 nan 8.250 nan 0.000 0.458 365 E N 0.477 120.688 120.200 0.019 0.000 2.479 365 E HA 0.041 4.543 4.350 0.254 0.000 0.193 365 E C 0.655 177.294 176.600 0.064 0.000 1.049 365 E CA 0.287 56.710 56.400 0.039 0.000 0.870 365 E CB 0.070 29.799 29.700 0.048 0.000 0.944 365 E HN 0.437 nan 8.360 nan 0.000 0.492 366 M N -2.036 117.602 119.600 0.064 0.000 2.395 366 M HA 0.509 5.141 4.480 0.254 0.000 0.307 366 M C 0.413 176.757 176.300 0.073 0.000 1.091 366 M CA -0.632 54.726 55.300 0.096 0.000 0.919 366 M CB 2.281 34.967 32.600 0.143 0.000 1.662 366 M HN -0.407 nan 8.290 nan 0.000 0.440 367 S N 1.548 117.316 115.700 0.115 0.000 2.436 367 S HA 0.294 4.916 4.470 0.254 0.000 0.228 367 S C 0.716 175.358 174.600 0.069 0.000 1.014 367 S CA 0.946 59.238 58.200 0.153 0.000 0.950 367 S CB 0.015 63.404 63.200 0.316 0.000 0.784 367 S HN 0.954 nan 8.310 nan 0.000 0.504 368 G N -0.338 108.376 108.800 -0.143 0.000 2.646 368 G HA2 0.590 4.703 3.960 0.254 0.000 0.291 368 G HA3 0.590 4.703 3.960 0.254 0.000 0.291 368 G C -2.104 172.658 174.900 -0.229 0.000 1.445 368 G CA -0.641 44.152 45.100 -0.512 0.000 0.814 368 G HN 0.127 nan 8.290 nan 0.000 0.495 369 F N 1.473 121.263 119.950 -0.268 0.000 2.787 369 F HA 0.540 5.193 4.527 0.209 0.000 0.340 369 F C -0.369 175.436 175.800 0.009 0.000 1.232 369 F CA -0.732 57.242 58.000 -0.043 0.000 1.051 369 F CB 1.855 40.875 39.000 0.033 0.000 1.330 369 F HN 0.588 nan 8.300 nan 0.000 0.522 370 V N 1.913 121.787 119.914 -0.067 0.000 2.769 370 V HA 0.767 5.039 4.120 0.254 0.000 0.312 370 V C -0.494 175.553 176.094 -0.079 0.000 1.061 370 V CA -0.633 61.665 62.300 -0.004 0.000 0.931 370 V CB 1.430 33.233 31.823 -0.033 0.000 1.010 370 V HN 0.741 nan 8.190 nan 0.000 0.433 371 T N 2.348 116.928 114.554 0.044 0.000 2.799 371 T HA 0.380 4.883 4.350 0.254 0.000 0.286 371 T C -0.221 174.393 174.700 -0.143 0.000 0.973 371 T CA -0.349 61.796 62.100 0.074 0.000 1.035 371 T CB 0.663 69.692 68.868 0.269 0.000 0.932 371 T HN 0.962 nan 8.240 nan 0.000 0.469 372 N N 6.181 124.741 118.700 -0.234 0.000 2.420 372 N HA 0.425 5.317 4.740 0.254 0.000 0.249 372 N C -2.383 173.047 175.510 -0.134 0.000 1.033 372 N CA -1.884 51.013 53.050 -0.257 0.000 0.944 372 N CB 1.064 39.433 38.487 -0.197 0.000 1.113 372 N HN 0.422 nan 8.380 nan 0.000 0.502 373 P HA 0.283 nan 4.420 nan 0.000 0.287 373 P C -0.216 176.984 177.300 -0.167 0.000 1.296 373 P CA -0.527 62.564 63.100 -0.014 0.000 0.811 373 P CB 1.087 32.962 31.700 0.292 0.000 1.211 374 M N 0.105 119.580 119.600 -0.209 0.000 2.202 374 M HA 0.097 4.729 4.480 0.254 0.000 0.316 374 M C 1.848 177.752 176.300 -0.659 0.000 1.138 374 M CA 0.121 55.167 55.300 -0.423 0.000 1.151 374 M CB 0.082 32.519 32.600 -0.271 0.000 1.422 374 M HN 0.477 nan 8.290 nan 0.000 0.471 375 E N 0.196 119.732 120.200 -1.107 0.000 2.333 375 E HA -0.163 4.340 4.350 0.254 0.000 0.198 375 E C -0.217 176.226 176.600 -0.263 0.000 1.007 375 E CA 1.060 56.888 56.400 -0.953 0.000 0.845 375 E CB -0.165 29.103 29.700 -0.720 0.000 0.766 375 E HN 0.509 nan 8.360 nan 0.000 0.507 376 H N 0.619 119.645 119.070 -0.073 0.000 2.969 376 H HA 0.307 5.012 4.556 0.248 0.000 0.269 376 H C 0.770 176.039 175.328 -0.098 0.000 1.223 376 H CA 0.272 56.272 56.048 -0.080 0.000 1.400 376 H CB 1.218 30.874 29.762 -0.178 0.000 1.500 376 H HN 0.269 nan 8.280 nan 0.000 0.486 377 A N 3.843 126.538 122.820 -0.208 0.000 1.858 377 A HA -0.146 4.326 4.320 0.254 0.000 0.216 377 A C 2.155 179.440 177.584 -0.498 0.000 1.190 377 A CA 0.983 52.566 52.037 -0.757 0.000 0.617 377 A CB 0.052 18.112 19.000 -1.567 0.000 0.827 377 A HN 0.539 nan 8.150 nan 0.000 0.443 378 E N 0.403 120.375 120.200 -0.381 0.000 2.077 378 E HA -0.119 4.383 4.350 0.254 0.000 0.193 378 E C 2.339 178.786 176.600 -0.253 0.000 0.989 378 E CA 1.389 57.590 56.400 -0.333 0.000 0.800 378 E CB -0.585 28.954 29.700 -0.268 0.000 0.746 378 E HN 0.552 nan 8.360 nan 0.000 0.452 379 S N 1.137 116.732 115.700 -0.176 0.000 2.400 379 S HA -0.106 4.516 4.470 0.254 0.000 0.232 379 S C 2.106 176.641 174.600 -0.109 0.000 1.025 379 S CA 1.010 59.128 58.200 -0.137 0.000 0.993 379 S CB -0.138 62.979 63.200 -0.138 0.000 0.808 379 S HN 0.146 nan 8.310 nan 0.000 0.478 380 S N 0.944 116.590 115.700 -0.090 0.000 2.474 380 S HA 0.035 4.657 4.470 0.254 0.000 0.235 380 S C 1.624 176.237 174.600 0.022 0.000 0.997 380 S CA 0.617 58.807 58.200 -0.018 0.000 0.949 380 S CB -0.072 63.188 63.200 0.099 0.000 0.766 380 S HN 0.471 nan 8.310 nan 0.000 0.517 381 K N 0.950 121.289 120.400 -0.101 0.000 2.283 381 K HA 0.052 4.525 4.320 0.254 0.000 0.202 381 K C 1.656 178.336 176.600 0.134 0.000 1.048 381 K CA 0.761 56.973 56.287 -0.124 0.000 0.948 381 K CB -0.221 31.868 32.500 -0.685 0.000 0.742 381 K HN 0.362 nan 8.250 nan 0.000 0.458 382 I N 0.906 121.514 120.570 0.063 0.000 2.127 382 I HA -0.328 3.994 4.170 0.254 0.000 0.241 382 I C 2.480 178.778 176.117 0.302 0.000 1.075 382 I CA 1.471 62.841 61.300 0.116 0.000 1.334 382 I CB -0.375 37.662 38.000 0.061 0.000 1.040 382 I HN 0.156 nan 8.210 nan 0.000 0.405 383 A N 0.713 123.715 122.820 0.302 0.000 1.898 383 A HA -0.115 4.357 4.320 0.254 0.000 0.216 383 A C 2.297 180.137 177.584 0.427 0.000 1.181 383 A CA 1.277 53.558 52.037 0.405 0.000 0.620 383 A CB -0.769 18.431 19.000 0.334 0.000 0.819 383 A HN 0.367 nan 8.150 nan 0.000 0.442 384 I N -1.964 118.842 120.570 0.393 0.000 2.163 384 I HA -0.296 4.026 4.170 0.254 0.000 0.243 384 I C 2.453 178.860 176.117 0.483 0.000 1.085 384 I CA 1.920 63.479 61.300 0.432 0.000 1.347 384 I CB -0.494 37.793 38.000 0.478 0.000 1.044 384 I HN 0.540 nan 8.210 nan 0.000 0.408 385 Y N 1.508 122.082 120.300 0.456 0.000 2.193 385 Y HA -0.342 4.345 4.550 0.228 0.000 0.285 385 Y C 2.735 178.769 175.900 0.222 0.000 1.166 385 Y CA 2.120 60.389 58.100 0.281 0.000 1.181 385 Y CB -0.042 38.620 38.460 0.337 0.000 0.976 385 Y HN 0.104 nan 8.280 nan 0.000 0.520 386 S N -0.859 115.167 115.700 0.543 0.000 2.371 386 S HA -0.154 4.469 4.470 0.254 0.000 0.224 386 S C 2.023 176.787 174.600 0.273 0.000 1.029 386 S CA 1.177 59.668 58.200 0.485 0.000 0.978 386 S CB -0.565 62.956 63.200 0.534 0.000 0.833 386 S HN 0.314 nan 8.310 nan 0.000 0.466 387 V N 2.347 122.422 119.914 0.268 0.000 2.407 387 V HA -0.208 4.065 4.120 0.254 0.000 0.248 387 V C 2.681 178.854 176.094 0.131 0.000 1.055 387 V CA 1.659 64.077 62.300 0.196 0.000 1.049 387 V CB -1.261 30.795 31.823 0.389 0.000 0.662 387 V HN 0.536 nan 8.190 nan 0.000 0.455 388 A N -0.624 122.263 122.820 0.113 0.000 1.908 388 A HA -0.256 4.217 4.320 0.254 0.000 0.218 388 A C 2.571 180.146 177.584 -0.015 0.000 1.181 388 A CA 2.373 54.419 52.037 0.015 0.000 0.627 388 A CB -0.758 18.186 19.000 -0.093 0.000 0.818 388 A HN 0.498 nan 8.150 nan 0.000 0.445 389 S N -2.051 113.644 115.700 -0.008 0.000 2.371 389 S HA -0.166 4.456 4.470 0.254 0.000 0.224 389 S C 1.920 176.574 174.600 0.089 0.000 1.029 389 S CA 1.499 59.731 58.200 0.054 0.000 0.978 389 S CB -0.547 62.753 63.200 0.166 0.000 0.833 389 S HN 0.686 nan 8.310 nan 0.000 0.466 390 Y N 2.036 122.197 120.300 -0.232 0.000 2.114 390 Y HA 0.022 4.721 4.550 0.248 0.000 0.284 390 Y C 2.390 178.067 175.900 -0.371 0.000 1.143 390 Y CA 1.555 59.306 58.100 -0.580 0.000 1.135 390 Y CB -1.016 36.716 38.460 -1.213 0.000 0.980 390 Y HN 0.280 nan 8.280 nan 0.000 0.499 391 A N 0.816 123.393 122.820 -0.406 0.000 1.972 391 A HA -0.197 4.275 4.320 0.254 0.000 0.219 391 A C 2.234 179.669 177.584 -0.247 0.000 1.169 391 A CA 1.402 53.189 52.037 -0.417 0.000 0.635 391 A CB -1.559 17.366 19.000 -0.125 0.000 0.810 391 A HN 0.873 nan 8.150 nan 0.000 0.446 392 W N 0.229 121.365 121.300 -0.273 0.000 2.407 392 W HA -0.001 4.805 4.660 0.244 0.000 0.305 392 W C 0.006 176.368 176.519 -0.262 0.000 1.196 392 W CA 1.546 58.751 57.345 -0.233 0.000 1.311 392 W CB -0.043 29.290 29.460 -0.211 0.000 1.135 392 W HN 0.376 nan 8.180 nan 0.000 0.514 393 N N 0.352 119.048 118.700 -0.006 0.000 2.791 393 N HA 0.167 5.059 4.740 0.254 0.000 0.265 393 N C -2.019 173.410 175.510 -0.134 0.000 1.580 393 N CA -1.792 51.206 53.050 -0.087 0.000 0.809 393 N CB 0.799 39.326 38.487 0.065 0.000 1.178 393 N HN -0.162 nan 8.380 nan 0.000 0.499 394 P HA -0.096 nan 4.420 nan 0.000 0.217 394 P C 1.115 178.367 177.300 -0.080 0.000 1.150 394 P CA 0.950 63.828 63.100 -0.371 0.000 0.832 394 P CB 0.310 31.627 31.700 -0.638 0.000 0.787 395 A N 0.482 123.249 122.820 -0.088 0.000 1.940 395 A HA -0.164 4.308 4.320 0.254 0.000 0.219 395 A C 1.999 179.591 177.584 0.014 0.000 1.176 395 A CA 1.680 53.699 52.037 -0.031 0.000 0.631 395 A CB -0.868 18.102 19.000 -0.051 0.000 0.814 395 A HN 0.046 nan 8.150 nan 0.000 0.446 396 K N -1.000 119.411 120.400 0.019 0.000 2.437 396 K HA 0.116 4.588 4.320 0.254 0.000 0.198 396 K C -0.361 176.289 176.600 0.083 0.000 1.024 396 K CA -0.412 55.897 56.287 0.037 0.000 1.148 396 K CB -0.466 32.045 32.500 0.017 0.000 0.860 396 K HN 0.553 nan 8.250 nan 0.000 0.515 397 Y N 2.590 122.898 120.300 0.013 0.000 2.650 397 Y HA -0.048 4.659 4.550 0.261 0.000 0.331 397 Y C -0.164 175.781 175.900 0.075 0.000 1.165 397 Y CA -0.427 57.710 58.100 0.062 0.000 1.473 397 Y CB 0.287 38.827 38.460 0.133 0.000 1.224 397 Y HN -0.036 nan 8.280 nan 0.000 0.533 398 D N 5.076 125.083 120.400 -0.655 0.000 2.461 398 D HA 0.161 4.954 4.640 0.254 0.000 0.240 398 D C 0.628 176.522 176.300 -0.677 0.000 1.094 398 D CA -0.151 53.569 54.000 -0.466 0.000 0.868 398 D CB 1.383 42.089 40.800 -0.156 0.000 1.062 398 D HN 0.782 nan 8.370 nan 0.000 0.530 399 T N 2.419 116.590 114.554 -0.639 0.000 2.544 399 T HA -0.224 4.278 4.350 0.254 0.000 0.264 399 T C 1.485 176.048 174.700 -0.228 0.000 1.096 399 T CA 1.543 63.377 62.100 -0.442 0.000 1.181 399 T CB -0.365 68.293 68.868 -0.349 0.000 0.864 399 T HN 0.563 nan 8.240 nan 0.000 0.415 400 W N 1.002 122.270 121.300 -0.052 0.000 2.418 400 W HA 0.015 4.839 4.660 0.273 0.000 0.292 400 W C 2.893 179.508 176.519 0.160 0.000 1.213 400 W CA 0.372 57.750 57.345 0.054 0.000 1.283 400 W CB -0.408 29.038 29.460 -0.023 0.000 1.119 400 W HN 0.218 nan 8.180 nan 0.000 0.542 401 Q N 0.173 120.129 119.800 0.260 0.000 2.084 401 Q HA -0.150 4.342 4.340 0.254 0.000 0.202 401 Q C 1.916 178.039 176.000 0.204 0.000 0.978 401 Q CA 2.620 58.541 55.803 0.197 0.000 0.844 401 Q CB -0.754 28.046 28.738 0.103 0.000 0.898 401 Q HN 0.114 nan 8.270 nan 0.000 0.426 402 T N -0.575 114.090 114.554 0.185 0.000 2.777 402 T HA -0.137 4.366 4.350 0.254 0.000 0.266 402 T C 1.015 175.913 174.700 0.330 0.000 1.040 402 T CA 1.045 63.316 62.100 0.285 0.000 1.141 402 T CB -0.629 68.425 68.868 0.309 0.000 0.868 402 T HN 0.539 nan 8.240 nan 0.000 0.444 403 W N 2.535 123.905 121.300 0.116 0.000 2.317 403 W HA -0.187 4.614 4.660 0.234 0.000 0.318 403 W C 2.115 178.670 176.519 0.060 0.000 1.227 403 W CA 1.363 58.758 57.345 0.084 0.000 1.269 403 W CB -0.222 29.256 29.460 0.030 0.000 1.155 403 W HN 0.126 nan 8.180 nan 0.000 0.484 404 K N -0.402 120.131 120.400 0.222 0.000 2.032 404 K HA -0.209 4.264 4.320 0.254 0.000 0.209 404 K C 1.588 178.112 176.600 -0.126 0.000 1.048 404 K CA 1.866 58.136 56.287 -0.029 0.000 0.927 404 K CB -0.574 32.023 32.500 0.161 0.000 0.712 404 K HN 0.101 nan 8.250 nan 0.000 0.441 405 D N 0.642 121.022 120.400 -0.033 0.000 2.144 405 D HA -0.134 4.658 4.640 0.254 0.000 0.199 405 D C 1.831 177.858 176.300 -0.455 0.000 0.984 405 D CA 1.285 55.239 54.000 -0.077 0.000 0.834 405 D CB -0.249 40.648 40.800 0.162 0.000 0.955 405 D HN 0.218 nan 8.370 nan 0.000 0.465 406 A N 0.911 123.311 122.820 -0.700 0.000 1.845 406 A HA -0.164 4.308 4.320 0.254 0.000 0.215 406 A C 2.399 179.637 177.584 -0.577 0.000 1.195 406 A CA 1.118 52.481 52.037 -1.123 0.000 0.616 406 A CB -0.897 17.793 19.000 -0.516 0.000 0.832 406 A HN 0.186 nan 8.150 nan 0.000 0.443 407 I N -1.072 119.213 120.570 -0.476 0.000 2.208 407 I HA -0.286 4.036 4.170 0.254 0.000 0.245 407 I C 2.741 178.691 176.117 -0.278 0.000 1.097 407 I CA 1.919 62.979 61.300 -0.400 0.000 1.363 407 I CB -0.265 37.396 38.000 -0.564 0.000 1.051 407 I HN 0.350 nan 8.210 nan 0.000 0.413 408 R N 0.211 120.562 120.500 -0.249 0.000 2.148 408 R HA -0.123 4.369 4.340 0.254 0.000 0.227 408 R C 2.137 178.363 176.300 -0.124 0.000 1.103 408 R CA 1.657 57.663 56.100 -0.156 0.000 0.983 408 R CB -0.113 30.119 30.300 -0.114 0.000 0.874 408 R HN 0.275 nan 8.270 nan 0.000 0.451 409 T N 0.318 114.778 114.554 -0.157 0.000 2.896 409 T HA 0.004 4.506 4.350 0.254 0.000 0.263 409 T C 1.665 176.352 174.700 -0.021 0.000 1.050 409 T CA 1.161 63.223 62.100 -0.063 0.000 1.140 409 T CB 0.010 68.859 68.868 -0.030 0.000 0.877 409 T HN 0.167 nan 8.240 nan 0.000 0.457 410 I N -0.147 120.379 120.570 -0.073 0.000 2.406 410 I HA 0.080 4.402 4.170 0.254 0.000 0.249 410 I C 0.578 176.637 176.117 -0.095 0.000 1.122 410 I CA 0.805 62.060 61.300 -0.075 0.000 1.431 410 I CB 0.254 38.169 38.000 -0.143 0.000 1.087 410 I HN 0.090 nan 8.210 nan 0.000 0.424 411 L N 1.396 122.553 121.223 -0.111 0.000 2.502 411 L HA 0.353 4.846 4.340 0.254 0.000 0.249 411 L C -1.986 174.830 176.870 -0.089 0.000 1.446 411 L CA -1.384 53.396 54.840 -0.101 0.000 0.887 411 L CB 0.676 42.666 42.059 -0.115 0.000 1.126 411 L HN -0.190 nan 8.230 nan 0.000 0.509 412 P HA -0.124 nan 4.420 nan 0.000 0.218 412 P C 1.448 178.716 177.300 -0.053 0.000 1.149 412 P CA 1.443 64.507 63.100 -0.061 0.000 0.817 412 P CB 0.197 31.869 31.700 -0.047 0.000 0.785 413 S N -0.746 114.923 115.700 -0.052 0.000 2.453 413 S HA 0.117 4.739 4.470 0.254 0.000 0.231 413 S C 1.426 175.999 174.600 -0.045 0.000 1.005 413 S CA 0.749 58.922 58.200 -0.044 0.000 0.949 413 S CB -0.664 62.509 63.200 -0.044 0.000 0.774 413 S HN 0.156 nan 8.310 nan 0.000 0.510 414 A N -0.096 122.691 122.820 -0.056 0.000 3.234 414 A HA 0.865 5.337 4.320 0.254 0.000 0.247 414 A C 1.148 178.694 177.584 -0.063 0.000 0.938 414 A CA 0.028 52.033 52.037 -0.053 0.000 1.039 414 A CB -0.204 18.762 19.000 -0.057 0.000 1.197 414 A HN 0.466 nan 8.150 nan 0.000 0.498 415 A N 0.274 123.053 122.820 -0.067 0.000 1.898 415 A HA -0.103 4.369 4.320 0.254 0.000 0.216 415 A C 1.706 179.243 177.584 -0.078 0.000 1.181 415 A CA 1.937 53.918 52.037 -0.093 0.000 0.620 415 A CB -0.252 18.690 19.000 -0.097 0.000 0.819 415 A HN 0.616 nan 8.150 nan 0.000 0.442 416 E N -0.456 119.723 120.200 -0.035 0.000 2.106 416 E HA -0.164 4.338 4.350 0.254 0.000 0.192 416 E C 1.990 178.606 176.600 0.027 0.000 0.984 416 E CA 1.314 57.716 56.400 0.002 0.000 0.806 416 E CB -0.082 29.632 29.700 0.024 0.000 0.750 416 E HN 0.686 nan 8.360 nan 0.000 0.458 417 E N 0.435 120.644 120.200 0.015 0.000 2.077 417 E HA -0.190 4.312 4.350 0.254 0.000 0.193 417 E C 1.843 178.465 176.600 0.036 0.000 0.989 417 E CA 0.651 57.072 56.400 0.035 0.000 0.800 417 E CB -0.121 29.579 29.700 0.000 0.000 0.746 417 E HN 0.098 nan 8.360 nan 0.000 0.452 418 L N 1.283 122.493 121.223 -0.021 0.000 2.056 418 L HA -0.124 4.368 4.340 0.254 0.000 0.207 418 L C 1.801 178.660 176.870 -0.019 0.000 1.078 418 L CA 1.809 56.633 54.840 -0.027 0.000 0.749 418 L CB -0.411 41.587 42.059 -0.101 0.000 0.901 418 L HN 0.090 nan 8.230 nan 0.000 0.433 419 E N -1.173 118.977 120.200 -0.084 0.000 2.070 419 E HA -0.323 4.179 4.350 0.254 0.000 0.197 419 E C 2.353 179.059 176.600 0.176 0.000 1.004 419 E CA 1.749 58.120 56.400 -0.049 0.000 0.805 419 E CB -0.477 29.206 29.700 -0.029 0.000 0.744 419 E HN 0.711 nan 8.360 nan 0.000 0.451 420 C N 0.327 119.728 119.300 0.169 0.000 2.413 420 C HA -0.200 4.413 4.460 0.254 0.000 0.277 420 C C 2.486 177.663 174.990 0.312 0.000 1.228 420 C CA 0.933 60.106 59.018 0.259 0.000 1.731 420 C CB -1.222 26.694 27.740 0.293 0.000 2.042 420 C HN 0.492 nan 8.230 nan 0.000 0.468 421 F N 2.173 122.114 119.950 -0.015 0.000 2.069 421 F HA -0.030 4.647 4.527 0.250 0.000 0.298 421 F C 2.337 178.040 175.800 -0.162 0.000 1.113 421 F CA 2.091 59.852 58.000 -0.399 0.000 1.214 421 F CB -0.912 37.791 39.000 -0.494 0.000 0.978 421 F HN 0.281 nan 8.300 nan 0.000 0.474 422 A N 0.300 123.089 122.820 -0.050 0.000 1.933 422 A HA -0.233 4.239 4.320 0.254 0.000 0.218 422 A C 2.411 180.082 177.584 0.144 0.000 1.175 422 A CA 1.718 53.770 52.037 0.024 0.000 0.628 422 A CB -0.961 18.189 19.000 0.250 0.000 0.814 422 A HN 0.587 nan 8.150 nan 0.000 0.444 423 M N -0.879 118.836 119.600 0.192 0.000 2.279 423 M HA -0.140 4.492 4.480 0.254 0.000 0.264 423 M C 0.831 177.017 176.300 -0.190 0.000 1.062 423 M CA 1.456 56.748 55.300 -0.014 0.000 1.099 423 M CB -0.239 32.272 32.600 -0.149 0.000 1.394 423 M HN 0.527 nan 8.290 nan 0.000 0.426 424 H N -0.529 118.622 119.070 0.135 0.000 2.505 424 H HA 0.311 5.021 4.556 0.256 0.000 0.289 424 H C -0.580 174.770 175.328 0.036 0.000 1.052 424 H CA 0.118 56.256 56.048 0.150 0.000 1.156 424 H CB -0.364 29.611 29.762 0.354 0.000 1.507 424 H HN 0.428 nan 8.280 nan 0.000 0.548 425 N N -0.267 118.410 118.700 -0.039 0.000 2.726 425 N HA 0.161 5.054 4.740 0.254 0.000 0.253 425 N C -0.092 175.385 175.510 -0.056 0.000 1.530 425 N CA -0.034 52.929 53.050 -0.146 0.000 0.772 425 N CB 1.472 39.608 38.487 -0.586 0.000 1.220 425 N HN -0.103 nan 8.380 nan 0.000 0.508 426 S N -0.713 115.019 115.700 0.053 0.000 3.171 426 S HA 0.080 4.702 4.470 0.254 0.000 0.258 426 S C 0.039 174.715 174.600 0.126 0.000 1.083 426 S CA -0.129 58.129 58.200 0.098 0.000 0.801 426 S CB 0.353 63.604 63.200 0.084 0.000 0.831 426 S HN 0.478 nan 8.310 nan 0.000 0.462 427 D N 0.636 121.107 120.400 0.119 0.000 2.344 427 D HA 0.298 5.090 4.640 0.254 0.000 0.244 427 D C 0.437 176.763 176.300 0.044 0.000 1.134 427 D CA -0.033 54.022 54.000 0.091 0.000 0.930 427 D CB 0.855 41.711 40.800 0.093 0.000 1.175 427 D HN -0.058 nan 8.370 nan 0.000 0.437 428 L N 1.221 122.399 121.223 -0.076 0.000 2.554 428 L HA 0.365 4.858 4.340 0.254 0.000 0.225 428 L C 1.355 177.858 176.870 -0.613 0.000 1.104 428 L CA 0.618 55.253 54.840 -0.341 0.000 0.866 428 L CB -0.705 41.277 42.059 -0.129 0.000 1.047 428 L HN 0.728 nan 8.230 nan 0.000 0.468 429 G N 0.222 108.881 108.800 -0.234 0.000 2.860 429 G HA2 -0.173 3.939 3.960 0.254 0.000 0.553 429 G HA3 -0.173 3.939 3.960 0.254 0.000 0.553 429 G C -2.574 172.307 174.900 -0.031 0.000 1.439 429 G CA -0.832 44.223 45.100 -0.074 0.000 0.879 429 G HN 0.025 nan 8.290 nan 0.000 0.545 430 P HA 0.236 nan 4.420 nan 0.000 0.266 430 P C -0.051 177.283 177.300 0.057 0.000 1.195 430 P CA 0.465 63.593 63.100 0.047 0.000 0.768 430 P CB 0.425 32.157 31.700 0.053 0.000 0.838 431 N N -0.749 118.003 118.700 0.087 0.000 2.708 431 N HA 0.378 5.271 4.740 0.254 0.000 0.257 431 N C 0.962 176.517 175.510 0.075 0.000 1.373 431 N CA -0.984 52.137 53.050 0.119 0.000 0.843 431 N CB -0.020 38.619 38.487 0.253 0.000 1.503 431 N HN 0.184 nan 8.380 nan 0.000 0.504 432 G N -1.256 107.541 108.800 -0.005 0.000 2.535 432 G HA2 -0.210 3.902 3.960 0.254 0.000 0.218 432 G HA3 -0.210 3.902 3.960 0.254 0.000 0.218 432 G C 0.309 175.097 174.900 -0.187 0.000 1.122 432 G CA 0.698 45.725 45.100 -0.121 0.000 0.769 432 G HN 0.676 nan 8.290 nan 0.000 0.549 433 H N -0.265 118.807 119.070 0.004 0.000 2.551 433 H HA 0.173 4.884 4.556 0.258 0.000 0.271 433 H C 2.243 177.594 175.328 0.038 0.000 0.984 433 H CA 0.228 56.238 56.048 -0.064 0.000 1.164 433 H CB 0.260 29.850 29.762 -0.286 0.000 1.437 433 H HN 0.355 nan 8.280 nan 0.000 0.550 434 G N 1.107 110.010 108.800 0.173 0.000 2.212 434 G HA2 -0.336 3.776 3.960 0.254 0.000 0.267 434 G HA3 -0.336 3.776 3.960 0.254 0.000 0.267 434 G C -0.102 174.912 174.900 0.189 0.000 1.002 434 G CA 0.648 45.834 45.100 0.144 0.000 0.729 434 G HN 0.494 nan 8.290 nan 0.000 0.517 435 Y N 1.218 121.585 120.300 0.112 0.000 2.320 435 Y HA 0.716 5.417 4.550 0.253 0.000 0.334 435 Y C 0.501 176.455 175.900 0.090 0.000 1.055 435 Y CA -1.090 57.065 58.100 0.092 0.000 1.143 435 Y CB 0.772 39.297 38.460 0.108 0.000 1.193 435 Y HN 0.174 nan 8.280 nan 0.000 0.477 436 R N 4.871 125.139 120.500 -0.386 0.000 2.808 436 R HA 0.578 5.070 4.340 0.254 0.000 0.272 436 R C -1.071 175.012 176.300 -0.361 0.000 0.995 436 R CA -1.107 54.854 56.100 -0.233 0.000 0.917 436 R CB 2.171 32.416 30.300 -0.093 0.000 1.217 436 R HN 0.708 nan 8.270 nan 0.000 0.471 437 R N 0.894 121.316 120.500 -0.131 0.000 2.854 437 R HA 0.384 4.876 4.340 0.254 0.000 0.271 437 R C -0.266 176.074 176.300 0.066 0.000 0.994 437 R CA -0.964 55.121 56.100 -0.025 0.000 0.945 437 R CB 1.644 31.957 30.300 0.021 0.000 1.194 437 R HN 0.596 nan 8.270 nan 0.000 0.476 438 E N 1.357 121.632 120.200 0.126 0.000 2.408 438 E HA 0.088 4.590 4.350 0.254 0.000 0.259 438 E C -0.377 176.271 176.600 0.080 0.000 1.110 438 E CA 0.321 56.765 56.400 0.073 0.000 0.929 438 E CB 0.728 30.444 29.700 0.026 0.000 0.971 438 E HN 0.379 nan 8.360 nan 0.000 0.438 439 E N 0.022 120.272 120.200 0.083 0.000 2.378 439 E HA 0.109 4.611 4.350 0.254 0.000 0.283 439 E C -1.258 175.415 176.600 0.120 0.000 0.979 439 E CA -0.379 56.083 56.400 0.102 0.000 0.795 439 E CB 1.101 30.875 29.700 0.123 0.000 1.221 439 E HN 0.428 nan 8.360 nan 0.000 0.428 440 S N 3.168 118.954 115.700 0.143 0.000 3.641 440 S HA -0.189 4.433 4.470 0.254 0.000 0.346 440 S C 1.014 175.679 174.600 0.109 0.000 1.074 440 S CA 0.964 59.299 58.200 0.226 0.000 1.026 440 S CB -0.855 62.535 63.200 0.317 0.000 0.908 440 S HN 0.627 nan 8.310 nan 0.000 0.479 441 M N 0.621 120.242 119.600 0.036 0.000 2.229 441 M HA -0.066 4.566 4.480 0.254 0.000 0.264 441 M C 1.786 178.068 176.300 -0.031 0.000 1.063 441 M CA 1.392 56.690 55.300 -0.004 0.000 1.114 441 M CB -0.940 31.642 32.600 -0.031 0.000 1.387 441 M HN 0.280 nan 8.290 nan 0.000 0.420 442 D N 0.871 121.240 120.400 -0.052 0.000 2.123 442 D HA -0.128 4.664 4.640 0.254 0.000 0.196 442 D C 1.822 178.118 176.300 -0.007 0.000 0.992 442 D CA 1.383 55.352 54.000 -0.052 0.000 0.833 442 D CB -0.201 40.563 40.800 -0.060 0.000 0.954 442 D HN 0.579 nan 8.370 nan 0.000 0.455 443 I N -1.907 118.680 120.570 0.028 0.000 3.793 443 I HA 0.069 4.391 4.170 0.254 0.000 0.315 443 I C 2.042 178.170 176.117 0.019 0.000 1.275 443 I CA 0.076 61.384 61.300 0.015 0.000 1.214 443 I CB 0.063 38.064 38.000 0.001 0.000 1.018 443 I HN -0.229 nan 8.210 nan 0.000 0.439 444 Q N 2.202 122.021 119.800 0.032 0.000 2.096 444 Q HA -0.134 4.358 4.340 0.254 0.000 0.204 444 Q C -0.349 175.679 176.000 0.048 0.000 0.982 444 Q CA 2.389 58.218 55.803 0.043 0.000 0.850 444 Q CB -1.056 27.707 28.738 0.041 0.000 0.901 444 Q HN 0.426 nan 8.270 nan 0.000 0.422 445 P HA -0.076 nan 4.420 nan 0.000 0.215 445 P C 1.015 178.359 177.300 0.072 0.000 1.157 445 P CA 2.044 65.174 63.100 0.050 0.000 0.863 445 P CB -0.396 31.324 31.700 0.032 0.000 0.787 446 A N 0.182 123.037 122.820 0.059 0.000 1.927 446 A HA -0.237 4.235 4.320 0.254 0.000 0.220 446 A C 2.342 179.995 177.584 0.116 0.000 1.185 446 A CA 2.586 54.669 52.037 0.077 0.000 0.639 446 A CB -1.709 17.305 19.000 0.023 0.000 0.820 446 A HN 0.214 nan 8.150 nan 0.000 0.451 447 A N -0.818 122.050 122.820 0.080 0.000 1.873 447 A HA -0.120 4.352 4.320 0.254 0.000 0.215 447 A C 1.973 179.673 177.584 0.193 0.000 1.186 447 A CA 2.042 54.148 52.037 0.116 0.000 0.616 447 A CB -0.520 18.520 19.000 0.066 0.000 0.823 447 A HN 0.521 nan 8.150 nan 0.000 0.442 448 E N -0.149 120.136 120.200 0.142 0.000 2.085 448 E HA -0.152 4.350 4.350 0.254 0.000 0.194 448 E C 2.272 178.971 176.600 0.164 0.000 0.994 448 E CA 1.415 57.896 56.400 0.135 0.000 0.801 448 E CB -0.143 29.615 29.700 0.097 0.000 0.743 448 E HN 0.554 nan 8.360 nan 0.000 0.453 449 R N -1.008 119.599 120.500 0.178 0.000 2.075 449 R HA -0.096 4.396 4.340 0.254 0.000 0.232 449 R C 2.303 178.768 176.300 0.274 0.000 1.126 449 R CA 1.200 57.416 56.100 0.192 0.000 0.963 449 R CB -0.461 29.945 30.300 0.177 0.000 0.858 449 R HN 0.239 nan 8.270 nan 0.000 0.435 450 F N 1.268 121.329 119.950 0.186 0.000 2.069 450 F HA -0.223 4.456 4.527 0.254 0.000 0.298 450 F C 1.979 177.995 175.800 0.361 0.000 1.113 450 F CA 1.398 59.558 58.000 0.268 0.000 1.214 450 F CB -0.258 38.837 39.000 0.158 0.000 0.978 450 F HN -0.083 nan 8.300 nan 0.000 0.474 451 L N 0.798 122.195 121.223 0.289 0.000 2.156 451 L HA -0.106 4.386 4.340 0.254 0.000 0.208 451 L C 2.483 179.459 176.870 0.177 0.000 1.095 451 L CA 1.504 56.451 54.840 0.178 0.000 0.770 451 L CB -0.952 41.216 42.059 0.182 0.000 0.914 451 L HN 0.147 nan 8.230 nan 0.000 0.439 452 K N -0.098 120.399 120.400 0.161 0.000 2.026 452 K HA -0.186 4.286 4.320 0.254 0.000 0.208 452 K C 1.925 178.597 176.600 0.119 0.000 1.048 452 K CA 1.518 57.882 56.287 0.128 0.000 0.929 452 K CB -0.228 32.337 32.500 0.109 0.000 0.713 452 K HN 0.314 nan 8.250 nan 0.000 0.439 453 A N 0.667 123.554 122.820 0.111 0.000 1.948 453 A HA -0.158 4.315 4.320 0.254 0.000 0.220 453 A C 1.969 179.540 177.584 -0.022 0.000 1.177 453 A CA 1.478 53.532 52.037 0.030 0.000 0.636 453 A CB -0.731 18.279 19.000 0.016 0.000 0.815 453 A HN 0.384 nan 8.150 nan 0.000 0.449 454 F N 0.363 120.314 119.950 0.001 0.000 2.098 454 F HA -0.097 4.582 4.527 0.254 0.000 0.294 454 F C 2.454 178.342 175.800 0.147 0.000 1.107 454 F CA 1.894 59.949 58.000 0.092 0.000 1.234 454 F CB -0.295 38.705 39.000 -0.000 0.000 1.002 454 F HN 0.333 nan 8.300 nan 0.000 0.472 455 K N 1.229 121.788 120.400 0.266 0.000 2.103 455 K HA -0.200 4.273 4.320 0.254 0.000 0.207 455 K C -0.148 176.537 176.600 0.143 0.000 1.048 455 K CA 1.660 58.055 56.287 0.181 0.000 0.930 455 K CB -0.668 31.906 32.500 0.124 0.000 0.716 455 K HN 0.311 nan 8.250 nan 0.000 0.444 456 E N 0.365 120.630 120.200 0.108 0.000 2.121 456 E HA 0.437 4.939 4.350 0.254 0.000 0.255 456 E C 0.540 177.160 176.600 0.033 0.000 0.906 456 E CA -0.463 55.977 56.400 0.067 0.000 0.745 456 E CB 1.374 31.103 29.700 0.048 0.000 1.155 456 E HN 0.326 nan 8.360 nan 0.000 0.424 457 G N 3.066 111.879 108.800 0.022 0.000 3.181 457 G HA2 -0.375 3.738 3.960 0.254 0.000 0.322 457 G HA3 -0.375 3.738 3.960 0.254 0.000 0.322 457 G C 0.181 175.015 174.900 -0.111 0.000 1.246 457 G CA 0.680 45.753 45.100 -0.046 0.000 0.989 457 G HN 0.748 nan 8.290 nan 0.000 0.607 458 K N -0.838 119.485 120.400 -0.127 0.000 5.194 458 K HA 0.087 4.560 4.320 0.254 0.000 0.681 458 K C -1.482 175.028 176.600 -0.151 0.000 0.968 458 K CA -0.012 56.152 56.287 -0.205 0.000 0.985 458 K CB -0.361 31.959 32.500 -0.301 0.000 1.870 458 K HN 0.885 nan 8.250 nan 0.000 0.897 459 N N 0.492 119.087 118.700 -0.174 0.000 2.328 459 N HA 0.363 5.255 4.740 0.254 0.000 0.299 459 N C -0.747 174.656 175.510 -0.179 0.000 1.179 459 N CA -0.808 52.084 53.050 -0.263 0.000 0.793 459 N CB 1.192 39.457 38.487 -0.369 0.000 1.366 459 N HN 0.459 nan 8.380 nan 0.000 0.493 460 Y N -1.189 119.057 120.300 -0.090 0.000 2.511 460 Y HA 0.139 4.842 4.550 0.254 0.000 0.347 460 Y C 0.347 176.325 175.900 0.129 0.000 1.257 460 Y CA -0.688 57.465 58.100 0.089 0.000 1.469 460 Y CB 0.185 38.821 38.460 0.294 0.000 1.353 460 Y HN 0.413 nan 8.280 nan 0.000 0.617 461 D N 1.764 122.373 120.400 0.347 0.000 2.350 461 D HA 0.010 4.802 4.640 0.254 0.000 0.249 461 D C 0.805 177.345 176.300 0.399 0.000 1.119 461 D CA -0.249 53.899 54.000 0.246 0.000 0.886 461 D CB 1.317 42.234 40.800 0.194 0.000 1.195 461 D HN 0.712 nan 8.370 nan 0.000 0.437 462 K N 2.991 123.537 120.400 0.244 0.000 2.063 462 K HA -0.164 4.308 4.320 0.254 0.000 0.208 462 K C 1.538 178.306 176.600 0.279 0.000 1.048 462 K CA 1.237 57.685 56.287 0.268 0.000 0.928 462 K CB -0.333 32.238 32.500 0.119 0.000 0.713 462 K HN 0.528 nan 8.250 nan 0.000 0.442 463 A N 1.385 124.318 122.820 0.189 0.000 2.019 463 A HA -0.170 4.302 4.320 0.254 0.000 0.219 463 A C 1.609 179.275 177.584 0.138 0.000 1.164 463 A CA 1.869 53.986 52.037 0.134 0.000 0.644 463 A CB -0.289 18.760 19.000 0.081 0.000 0.805 463 A HN 0.345 nan 8.150 nan 0.000 0.449 464 D N -1.056 119.465 120.400 0.201 0.000 2.110 464 D HA -0.079 4.713 4.640 0.254 0.000 0.202 464 D C 1.608 177.947 176.300 0.065 0.000 0.975 464 D CA 1.019 55.112 54.000 0.155 0.000 0.839 464 D CB -0.640 40.311 40.800 0.252 0.000 0.996 464 D HN 0.447 nan 8.370 nan 0.000 0.464 465 F N 1.989 121.953 119.950 0.024 0.000 2.115 465 F HA -0.252 4.427 4.527 0.255 0.000 0.300 465 F C 2.127 177.863 175.800 -0.108 0.000 1.092 465 F CA 1.702 59.615 58.000 -0.144 0.000 1.245 465 F CB 0.108 39.166 39.000 0.097 0.000 0.995 465 F HN -0.054 nan 8.300 nan 0.000 0.481 466 E N -0.929 119.421 120.200 0.250 0.000 2.150 466 E HA -0.157 4.345 4.350 0.254 0.000 0.193 466 E C 2.118 178.718 176.600 -0.001 0.000 0.985 466 E CA 1.537 58.026 56.400 0.147 0.000 0.814 466 E CB -0.205 29.596 29.700 0.167 0.000 0.752 466 E HN 0.395 nan 8.360 nan 0.000 0.466 467 T N 1.452 115.979 114.554 -0.045 0.000 2.777 467 T HA -0.081 4.421 4.350 0.254 0.000 0.266 467 T C 1.948 176.513 174.700 -0.225 0.000 1.040 467 T CA 0.677 62.733 62.100 -0.074 0.000 1.141 467 T CB -0.088 68.742 68.868 -0.063 0.000 0.868 467 T HN 0.078 nan 8.240 nan 0.000 0.444 468 L N 0.669 121.634 121.223 -0.429 0.000 2.017 468 L HA -0.143 4.350 4.340 0.254 0.000 0.208 468 L C 2.889 179.137 176.870 -1.038 0.000 1.073 468 L CA 1.482 55.817 54.840 -0.841 0.000 0.745 468 L CB -0.609 40.918 42.059 -0.886 0.000 0.894 468 L HN 0.267 nan 8.230 nan 0.000 0.432 469 Q N -0.686 118.746 119.800 -0.613 0.000 2.112 469 Q HA -0.291 4.201 4.340 0.254 0.000 0.206 469 Q C 2.224 178.113 176.000 -0.185 0.000 0.987 469 Q CA 2.147 57.756 55.803 -0.323 0.000 0.858 469 Q CB -0.269 28.372 28.738 -0.162 0.000 0.905 469 Q HN 0.494 nan 8.270 nan 0.000 0.420 470 Y N 0.335 120.497 120.300 -0.230 0.000 2.224 470 Y HA -0.198 4.504 4.550 0.253 0.000 0.289 470 Y C 2.113 177.921 175.900 -0.154 0.000 1.146 470 Y CA 1.960 59.979 58.100 -0.135 0.000 1.182 470 Y CB -0.386 38.019 38.460 -0.093 0.000 0.983 470 Y HN 0.049 nan 8.280 nan 0.000 0.524 471 T N 0.817 115.160 114.554 -0.351 0.000 2.737 471 T HA -0.138 4.364 4.350 0.254 0.000 0.265 471 T C 1.490 175.999 174.700 -0.319 0.000 1.038 471 T CA 1.691 63.558 62.100 -0.388 0.000 1.144 471 T CB -0.532 68.066 68.868 -0.451 0.000 0.866 471 T HN 0.250 nan 8.240 nan 0.000 0.434 472 F N 1.556 121.347 119.950 -0.265 0.000 2.134 472 F HA 0.045 4.723 4.527 0.252 0.000 0.299 472 F C 2.462 178.119 175.800 -0.237 0.000 1.097 472 F CA 0.349 58.184 58.000 -0.276 0.000 1.264 472 F CB -1.037 37.808 39.000 -0.259 0.000 1.001 472 F HN 0.260 nan 8.300 nan 0.000 0.479 473 E N 0.379 120.546 120.200 -0.054 0.000 2.058 473 E HA -0.280 4.223 4.350 0.254 0.000 0.194 473 E C 2.433 178.951 176.600 -0.138 0.000 0.997 473 E CA 1.378 57.722 56.400 -0.093 0.000 0.801 473 E CB -0.042 29.592 29.700 -0.110 0.000 0.746 473 E HN 0.097 nan 8.360 nan 0.000 0.450 474 R N 0.144 120.481 120.500 -0.271 0.000 2.096 474 R HA -0.050 4.442 4.340 0.254 0.000 0.235 474 R C 2.239 178.526 176.300 -0.020 0.000 1.127 474 R CA 1.646 57.615 56.100 -0.218 0.000 0.968 474 R CB -0.240 29.810 30.300 -0.417 0.000 0.861 474 R HN 0.284 nan 8.270 nan 0.000 0.440 475 M N 0.034 119.620 119.600 -0.022 0.000 2.159 475 M HA -0.167 4.465 4.480 0.254 0.000 0.263 475 M C 1.903 178.253 176.300 0.083 0.000 1.063 475 M CA 1.814 57.137 55.300 0.037 0.000 1.110 475 M CB -0.135 32.225 32.600 -0.399 0.000 1.374 475 M HN 0.055 nan 8.290 nan 0.000 0.411 476 K N 0.129 120.526 120.400 -0.005 0.000 2.062 476 K HA -0.120 4.352 4.320 0.254 0.000 0.205 476 K C 1.799 178.423 176.600 0.040 0.000 1.051 476 K CA 1.263 57.558 56.287 0.013 0.000 0.941 476 K CB -0.156 32.331 32.500 -0.023 0.000 0.719 476 K HN 0.439 nan 8.250 nan 0.000 0.440 477 E N 0.769 120.986 120.200 0.027 0.000 2.051 477 E HA -0.141 4.361 4.350 0.254 0.000 0.192 477 E C 2.180 178.808 176.600 0.047 0.000 0.991 477 E CA 1.399 57.814 56.400 0.025 0.000 0.799 477 E CB -0.029 29.677 29.700 0.009 0.000 0.748 477 E HN 0.133 nan 8.360 nan 0.000 0.449 478 S N 1.033 116.790 115.700 0.096 0.000 2.353 478 S HA -0.231 4.391 4.470 0.254 0.000 0.222 478 S C 2.211 176.855 174.600 0.074 0.000 1.035 478 S CA 1.106 59.377 58.200 0.117 0.000 1.025 478 S CB -0.425 62.919 63.200 0.240 0.000 0.902 478 S HN 0.416 nan 8.310 nan 0.000 0.440 479 A N 2.216 125.136 122.820 0.165 0.000 1.892 479 A HA -0.221 4.251 4.320 0.254 0.000 0.218 479 A C 1.877 179.450 177.584 -0.019 0.000 1.188 479 A CA 1.975 54.059 52.037 0.078 0.000 0.631 479 A CB -0.804 18.327 19.000 0.219 0.000 0.822 479 A HN 0.403 nan 8.150 nan 0.000 0.447 480 D N -0.411 119.996 120.400 0.011 0.000 2.149 480 D HA -0.044 4.748 4.640 0.254 0.000 0.201 480 D C 1.906 178.188 176.300 -0.030 0.000 0.972 480 D CA 1.043 55.039 54.000 -0.007 0.000 0.835 480 D CB -0.253 40.552 40.800 0.008 0.000 0.966 480 D HN 0.527 nan 8.370 nan 0.000 0.476 481 I N 0.669 121.222 120.570 -0.029 0.000 2.252 481 I HA -0.205 4.117 4.170 0.254 0.000 0.245 481 I C 2.426 178.500 176.117 -0.072 0.000 1.102 481 I CA 0.582 61.858 61.300 -0.040 0.000 1.385 481 I CB -0.068 37.917 38.000 -0.025 0.000 1.064 481 I HN -0.056 nan 8.210 nan 0.000 0.414 482 L N 0.032 121.191 121.223 -0.106 0.000 2.046 482 L HA -0.223 4.269 4.340 0.254 0.000 0.208 482 L C 2.541 179.311 176.870 -0.167 0.000 1.077 482 L CA 1.313 56.054 54.840 -0.164 0.000 0.747 482 L CB -0.535 41.364 42.059 -0.268 0.000 0.896 482 L HN 0.261 nan 8.230 nan 0.000 0.432 483 L N -0.959 120.166 121.223 -0.162 0.000 2.081 483 L HA -0.246 4.246 4.340 0.254 0.000 0.212 483 L C 2.314 179.127 176.870 -0.094 0.000 1.080 483 L CA 1.152 55.904 54.840 -0.146 0.000 0.754 483 L CB -0.225 41.766 42.059 -0.112 0.000 0.893 483 L HN 0.376 nan 8.230 nan 0.000 0.433 484 M N -1.354 118.202 119.600 -0.073 0.000 2.428 484 M HA 0.067 4.699 4.480 0.254 0.000 0.239 484 M C 0.596 176.863 176.300 -0.055 0.000 1.121 484 M CA 0.167 55.436 55.300 -0.052 0.000 1.019 484 M CB -0.871 31.707 32.600 -0.036 0.000 1.485 484 M HN 0.161 nan 8.290 nan 0.000 0.484 485 N N 1.745 120.401 118.700 -0.072 0.000 2.497 485 N HA 0.032 4.924 4.740 0.254 0.000 0.271 485 N C 0.376 175.846 175.510 -0.067 0.000 1.142 485 N CA 0.733 53.741 53.050 -0.070 0.000 0.965 485 N CB 1.244 39.680 38.487 -0.084 0.000 1.077 485 N HN 0.186 nan 8.380 nan 0.000 0.462 486 T N -0.383 114.137 114.554 -0.056 0.000 3.084 486 T HA 0.143 4.646 4.350 0.254 0.000 0.270 486 T C 1.096 175.765 174.700 -0.052 0.000 1.008 486 T CA -0.302 61.767 62.100 -0.051 0.000 0.900 486 T CB 0.273 69.117 68.868 -0.040 0.000 1.084 486 T HN 0.594 nan 8.240 nan 0.000 0.538 487 E N 1.701 121.866 120.200 -0.058 0.000 2.076 487 E HA 0.003 4.505 4.350 0.254 0.000 0.190 487 E C 0.441 177.001 176.600 -0.067 0.000 0.979 487 E CA 0.413 56.779 56.400 -0.057 0.000 0.807 487 E CB 0.230 29.895 29.700 -0.057 0.000 0.761 487 E HN 0.310 nan 8.360 nan 0.000 0.454 488 N N 0.424 119.075 118.700 -0.080 0.000 2.746 488 N HA 0.093 4.985 4.740 0.254 0.000 0.250 488 N C -0.233 175.220 175.510 -0.095 0.000 1.146 488 N CA -0.058 52.935 53.050 -0.094 0.000 0.828 488 N CB 0.790 39.209 38.487 -0.114 0.000 1.158 488 N HN -0.005 nan 8.380 nan 0.000 0.519 489 K N 1.288 121.640 120.400 -0.080 0.000 2.025 489 K HA -0.039 4.433 4.320 0.254 0.000 0.207 489 K C -0.966 175.587 176.600 -0.079 0.000 1.049 489 K CA 1.308 57.551 56.287 -0.073 0.000 0.933 489 K CB -0.424 32.042 32.500 -0.056 0.000 0.714 489 K HN 0.353 nan 8.250 nan 0.000 0.438 490 P HA -0.206 nan 4.420 nan 0.000 0.216 490 P C 1.347 178.584 177.300 -0.105 0.000 1.153 490 P CA 0.981 64.026 63.100 -0.091 0.000 0.858 490 P CB 0.063 31.695 31.700 -0.114 0.000 0.789 491 L N -0.854 120.292 121.223 -0.129 0.000 2.017 491 L HA -0.147 4.345 4.340 0.254 0.000 0.208 491 L C 2.067 178.857 176.870 -0.133 0.000 1.073 491 L CA 1.993 56.748 54.840 -0.141 0.000 0.745 491 L CB -1.229 40.737 42.059 -0.155 0.000 0.894 491 L HN -0.152 nan 8.230 nan 0.000 0.432 492 I N -0.995 119.498 120.570 -0.128 0.000 2.226 492 I HA -0.213 4.109 4.170 0.254 0.000 0.245 492 I C 2.606 178.654 176.117 -0.114 0.000 1.100 492 I CA 1.128 62.343 61.300 -0.142 0.000 1.374 492 I CB -1.450 36.471 38.000 -0.132 0.000 1.057 492 I HN 0.120 nan 8.210 nan 0.000 0.413 493 V N 1.111 120.978 119.914 -0.078 0.000 2.287 493 V HA -0.279 3.993 4.120 0.254 0.000 0.248 493 V C 2.502 178.584 176.094 -0.021 0.000 1.053 493 V CA 1.816 64.091 62.300 -0.040 0.000 1.027 493 V CB -0.711 31.100 31.823 -0.020 0.000 0.646 493 V HN 0.430 nan 8.190 nan 0.000 0.447 494 E N 0.176 120.351 120.200 -0.043 0.000 2.058 494 E HA -0.212 4.290 4.350 0.254 0.000 0.194 494 E C 2.087 178.637 176.600 -0.083 0.000 0.997 494 E CA 1.959 58.327 56.400 -0.055 0.000 0.801 494 E CB -0.226 29.413 29.700 -0.101 0.000 0.746 494 E HN 0.828 nan 8.360 nan 0.000 0.450 495 I N -2.059 118.455 120.570 -0.093 0.000 3.226 495 I HA 0.032 4.355 4.170 0.254 0.000 0.277 495 I C 2.000 178.154 176.117 0.062 0.000 1.243 495 I CA 0.378 61.663 61.300 -0.025 0.000 1.459 495 I CB -0.142 37.783 38.000 -0.124 0.000 1.093 495 I HN -0.141 nan 8.210 nan 0.000 0.453 496 T N 2.761 117.278 114.554 -0.061 0.000 2.620 496 T HA -0.126 4.376 4.350 0.254 0.000 0.267 496 T C -0.283 174.312 174.700 -0.175 0.000 1.044 496 T CA 2.710 64.694 62.100 -0.194 0.000 1.161 496 T CB -1.229 67.541 68.868 -0.164 0.000 0.862 496 T HN 0.358 nan 8.240 nan 0.000 0.438 497 P HA -0.107 nan 4.420 nan 0.000 0.216 497 P C 1.316 178.545 177.300 -0.118 0.000 1.153 497 P CA 1.096 64.139 63.100 -0.095 0.000 0.858 497 P CB -0.193 31.309 31.700 -0.329 0.000 0.789 498 W N -0.861 120.437 121.300 -0.003 0.000 2.402 498 W HA -0.071 4.753 4.660 0.273 0.000 0.286 498 W C 1.946 178.565 176.519 0.167 0.000 1.221 498 W CA 0.666 58.084 57.345 0.121 0.000 1.257 498 W CB -0.954 28.641 29.460 0.225 0.000 1.120 498 W HN -0.190 nan 8.180 nan 0.000 0.551 499 V N -0.131 119.832 119.914 0.081 0.000 2.407 499 V HA -0.303 3.969 4.120 0.254 0.000 0.248 499 V C 2.235 178.343 176.094 0.022 0.000 1.055 499 V CA 1.753 63.945 62.300 -0.180 0.000 1.049 499 V CB -0.993 30.514 31.823 -0.526 0.000 0.662 499 V HN 0.152 nan 8.190 nan 0.000 0.455 500 H N -0.396 118.699 119.070 0.042 0.000 2.353 500 H HA -0.158 4.551 4.556 0.256 0.000 0.300 500 H C 2.366 177.718 175.328 0.040 0.000 1.090 500 H CA 2.057 58.115 56.048 0.017 0.000 1.327 500 H CB -0.198 29.544 29.762 -0.035 0.000 1.383 500 H HN 0.399 nan 8.280 nan 0.000 0.508 501 Q N 0.179 120.084 119.800 0.174 0.000 2.119 501 Q HA -0.104 4.389 4.340 0.254 0.000 0.201 501 Q C 2.173 178.276 176.000 0.171 0.000 0.972 501 Q CA 1.009 56.875 55.803 0.104 0.000 0.847 501 Q CB -0.479 28.275 28.738 0.027 0.000 0.903 501 Q HN 0.335 nan 8.270 nan 0.000 0.433 502 F N 0.716 120.743 119.950 0.128 0.000 2.134 502 F HA -0.123 4.560 4.527 0.259 0.000 0.299 502 F C 2.068 177.911 175.800 0.072 0.000 1.097 502 F CA 1.781 59.879 58.000 0.162 0.000 1.264 502 F CB -0.109 39.119 39.000 0.380 0.000 1.001 502 F HN 0.037 nan 8.300 nan 0.000 0.479 503 K N 0.338 120.846 120.400 0.180 0.000 2.026 503 K HA -0.155 4.317 4.320 0.254 0.000 0.208 503 K C 2.138 178.681 176.600 -0.094 0.000 1.048 503 K CA 1.701 58.000 56.287 0.021 0.000 0.929 503 K CB -0.353 32.196 32.500 0.081 0.000 0.713 503 K HN 0.373 nan 8.250 nan 0.000 0.439 504 L N 0.617 121.800 121.223 -0.066 0.000 2.046 504 L HA -0.180 4.312 4.340 0.254 0.000 0.208 504 L C 2.404 179.141 176.870 -0.221 0.000 1.077 504 L CA 1.578 56.338 54.840 -0.134 0.000 0.747 504 L CB -0.609 41.393 42.059 -0.094 0.000 0.896 504 L HN 0.310 nan 8.230 nan 0.000 0.432 505 T N -0.051 114.380 114.554 -0.206 0.000 2.665 505 T HA -0.276 4.226 4.350 0.254 0.000 0.268 505 T C 1.972 176.400 174.700 -0.455 0.000 1.035 505 T CA 1.575 63.501 62.100 -0.289 0.000 1.151 505 T CB -0.350 68.384 68.868 -0.223 0.000 0.862 505 T HN 0.484 nan 8.240 nan 0.000 0.438 506 A N 1.572 124.122 122.820 -0.449 0.000 1.877 506 A HA -0.152 4.320 4.320 0.254 0.000 0.216 506 A C 2.238 179.516 177.584 -0.510 0.000 1.186 506 A CA 1.713 53.457 52.037 -0.489 0.000 0.620 506 A CB -0.595 18.215 19.000 -0.317 0.000 0.822 506 A HN 0.601 nan 8.150 nan 0.000 0.443 507 E N -0.942 119.042 120.200 -0.360 0.000 2.085 507 E HA -0.239 4.263 4.350 0.254 0.000 0.194 507 E C 2.064 178.396 176.600 -0.446 0.000 0.994 507 E CA 1.428 57.625 56.400 -0.338 0.000 0.801 507 E CB -0.303 29.232 29.700 -0.275 0.000 0.743 507 E HN 0.733 nan 8.360 nan 0.000 0.453 508 M N 0.697 120.014 119.600 -0.473 0.000 2.080 508 M HA -0.132 4.500 4.480 0.254 0.000 0.260 508 M C 2.260 178.230 176.300 -0.550 0.000 1.068 508 M CA 2.080 57.088 55.300 -0.486 0.000 1.109 508 M CB -0.340 31.999 32.600 -0.436 0.000 1.342 508 M HN 0.157 nan 8.290 nan 0.000 0.405 509 G N 0.071 108.370 108.800 -0.835 0.000 2.476 509 G HA2 -0.269 3.843 3.960 0.254 0.000 0.218 509 G HA3 -0.269 3.843 3.960 0.254 0.000 0.218 509 G C 1.236 175.660 174.900 -0.792 0.000 1.164 509 G CA 1.298 45.602 45.100 -1.327 0.000 0.768 509 G HN 0.626 nan 8.290 nan 0.000 0.560 510 E N 0.114 119.970 120.200 -0.573 0.000 2.077 510 E HA -0.117 4.385 4.350 0.254 0.000 0.193 510 E C 2.563 179.083 176.600 -0.134 0.000 0.989 510 E CA 1.008 57.306 56.400 -0.170 0.000 0.800 510 E CB -0.024 29.613 29.700 -0.104 0.000 0.746 510 E HN 0.348 nan 8.360 nan 0.000 0.452 511 E N 0.425 120.490 120.200 -0.224 0.000 2.072 511 E HA -0.126 4.376 4.350 0.254 0.000 0.191 511 E C 2.352 178.880 176.600 -0.120 0.000 0.985 511 E CA 0.629 56.921 56.400 -0.180 0.000 0.801 511 E CB -0.309 29.209 29.700 -0.304 0.000 0.750 511 E HN 0.119 nan 8.360 nan 0.000 0.452 512 V N 1.711 121.541 119.914 -0.140 0.000 2.392 512 V HA -0.230 4.042 4.120 0.254 0.000 0.249 512 V C 2.484 178.609 176.094 0.051 0.000 1.059 512 V CA 1.321 63.603 62.300 -0.030 0.000 1.051 512 V CB -0.482 31.318 31.823 -0.038 0.000 0.658 512 V HN 0.211 nan 8.190 nan 0.000 0.455 513 L N -0.744 120.492 121.223 0.022 0.000 2.217 513 L HA -0.134 4.359 4.340 0.254 0.000 0.211 513 L C 2.491 179.572 176.870 0.351 0.000 1.107 513 L CA 1.359 56.261 54.840 0.104 0.000 0.783 513 L CB -0.506 41.417 42.059 -0.226 0.000 0.919 513 L HN 0.299 nan 8.230 nan 0.000 0.442 514 K N -0.283 120.264 120.400 0.246 0.000 2.211 514 K HA -0.092 4.380 4.320 0.254 0.000 0.203 514 K C 2.089 178.893 176.600 0.341 0.000 1.050 514 K CA 1.130 57.620 56.287 0.339 0.000 0.945 514 K CB -0.033 32.634 32.500 0.278 0.000 0.732 514 K HN 0.286 nan 8.250 nan 0.000 0.451 515 M N 0.170 119.879 119.600 0.182 0.000 2.254 515 M HA -0.131 4.502 4.480 0.254 0.000 0.265 515 M C 2.065 178.635 176.300 0.451 0.000 1.066 515 M CA 1.054 56.434 55.300 0.133 0.000 1.123 515 M CB -0.066 32.426 32.600 -0.181 0.000 1.388 515 M HN -0.085 nan 8.290 nan 0.000 0.425 516 V N 0.604 120.793 119.914 0.458 0.000 2.255 516 V HA -0.257 4.015 4.120 0.254 0.000 0.247 516 V C 1.934 178.367 176.094 0.566 0.000 1.051 516 V CA 1.880 64.538 62.300 0.595 0.000 1.018 516 V CB -0.768 31.476 31.823 0.702 0.000 0.641 516 V HN 0.480 nan 8.190 nan 0.000 0.445 517 E N 0.671 121.173 120.200 0.502 0.000 2.472 517 E HA -0.004 4.498 4.350 0.254 0.000 0.200 517 E C 1.412 178.228 176.600 0.361 0.000 1.046 517 E CA 0.354 56.971 56.400 0.361 0.000 0.871 517 E CB -0.376 29.505 29.700 0.301 0.000 0.806 517 E HN 0.638 nan 8.360 nan 0.000 0.533 518 G N 2.976 112.069 108.800 0.489 0.000 2.904 518 G HA2 -0.286 3.826 3.960 0.254 0.000 0.316 518 G HA3 -0.286 3.826 3.960 0.254 0.000 0.316 518 G C 1.010 176.146 174.900 0.393 0.000 0.294 518 G CA 0.470 45.909 45.100 0.565 0.000 1.212 518 G HN 0.372 nan 8.290 nan 0.000 0.207 519 R N 2.111 122.792 120.500 0.301 0.000 2.075 519 R HA -0.010 4.482 4.340 0.254 0.000 0.226 519 R C 0.780 177.201 176.300 0.201 0.000 1.114 519 R CA 1.198 57.391 56.100 0.155 0.000 0.972 519 R CB -0.184 30.103 30.300 -0.022 0.000 0.869 519 R HN 0.667 nan 8.270 nan 0.000 0.437 520 N N -1.220 117.649 118.700 0.281 0.000 2.853 520 N HA 0.031 4.923 4.740 0.254 0.000 0.258 520 N C -0.182 175.502 175.510 0.289 0.000 1.444 520 N CA -0.868 52.341 53.050 0.266 0.000 0.837 520 N CB 1.241 39.843 38.487 0.191 0.000 1.489 520 N HN -0.036 nan 8.380 nan 0.000 0.529 521 E N -0.346 119.946 120.200 0.153 0.000 2.051 521 E HA -0.211 4.292 4.350 0.254 0.000 0.192 521 E C 1.203 177.880 176.600 0.129 0.000 0.991 521 E CA 2.016 58.394 56.400 -0.038 0.000 0.799 521 E CB -0.047 29.450 29.700 -0.340 0.000 0.748 521 E HN 0.660 nan 8.360 nan 0.000 0.449 522 S N -0.662 115.121 115.700 0.138 0.000 2.414 522 S HA -0.161 4.461 4.470 0.254 0.000 0.227 522 S C 1.994 176.694 174.600 0.165 0.000 1.022 522 S CA 0.654 58.931 58.200 0.129 0.000 0.958 522 S CB -0.540 62.724 63.200 0.108 0.000 0.797 522 S HN 0.464 nan 8.310 nan 0.000 0.493 523 Y N 1.595 121.967 120.300 0.120 0.000 2.163 523 Y HA -0.024 4.678 4.550 0.254 0.000 0.288 523 Y C 1.983 177.964 175.900 0.134 0.000 1.136 523 Y CA 1.380 59.551 58.100 0.119 0.000 1.147 523 Y CB -0.749 37.792 38.460 0.135 0.000 0.987 523 Y HN 0.312 nan 8.280 nan 0.000 0.509 524 F N 0.034 120.020 119.950 0.060 0.000 2.126 524 F HA -0.256 4.424 4.527 0.254 0.000 0.299 524 F C 1.909 177.591 175.800 -0.197 0.000 1.096 524 F CA 1.724 59.686 58.000 -0.064 0.000 1.255 524 F CB -0.370 38.629 39.000 -0.002 0.000 0.997 524 F HN 0.053 nan 8.300 nan 0.000 0.479 525 L N -0.305 120.952 121.223 0.057 0.000 2.141 525 L HA -0.156 4.337 4.340 0.254 0.000 0.209 525 L C 2.588 179.439 176.870 -0.033 0.000 1.094 525 L CA 1.064 55.901 54.840 -0.004 0.000 0.763 525 L CB -0.513 41.557 42.059 0.018 0.000 0.908 525 L HN 0.028 nan 8.230 nan 0.000 0.437 526 R N -0.243 120.194 120.500 -0.105 0.000 2.073 526 R HA -0.127 4.365 4.340 0.254 0.000 0.234 526 R C 2.343 178.522 176.300 -0.201 0.000 1.134 526 R CA 1.022 57.033 56.100 -0.148 0.000 0.952 526 R CB -0.101 30.094 30.300 -0.176 0.000 0.850 526 R HN 0.194 nan 8.270 nan 0.000 0.433 527 K N 0.114 120.305 120.400 -0.348 0.000 2.026 527 K HA -0.200 4.272 4.320 0.254 0.000 0.208 527 K C 1.985 178.452 176.600 -0.222 0.000 1.048 527 K CA 1.392 57.490 56.287 -0.315 0.000 0.929 527 K CB -0.737 31.497 32.500 -0.444 0.000 0.713 527 K HN 0.256 nan 8.250 nan 0.000 0.439 528 Y N 3.016 123.073 120.300 -0.404 0.000 2.114 528 Y HA -0.251 4.452 4.550 0.254 0.000 0.282 528 Y C 1.814 177.661 175.900 -0.089 0.000 1.165 528 Y CA 1.717 59.671 58.100 -0.244 0.000 1.148 528 Y CB -0.306 37.961 38.460 -0.322 0.000 0.972 528 Y HN 0.132 nan 8.280 nan 0.000 0.504 529 N N -0.886 117.743 118.700 -0.118 0.000 2.244 529 N HA -0.195 4.697 4.740 0.254 0.000 0.183 529 N C 1.844 177.267 175.510 -0.146 0.000 1.016 529 N CA 1.588 54.543 53.050 -0.159 0.000 0.866 529 N CB -0.730 37.736 38.487 -0.035 0.000 0.980 529 N HN 0.642 nan 8.380 nan 0.000 0.430 530 H N 0.329 119.260 119.070 -0.231 0.000 2.353 530 H HA -0.016 4.692 4.556 0.254 0.000 0.300 530 H C 1.825 176.989 175.328 -0.273 0.000 1.090 530 H CA 0.925 56.839 56.048 -0.224 0.000 1.327 530 H CB 0.434 30.077 29.762 -0.198 0.000 1.383 530 H HN -0.095 nan 8.280 nan 0.000 0.508 531 V N 1.419 121.174 119.914 -0.264 0.000 2.295 531 V HA -0.267 4.005 4.120 0.254 0.000 0.246 531 V C 2.368 178.183 176.094 -0.464 0.000 1.049 531 V CA 1.672 63.716 62.300 -0.427 0.000 1.024 531 V CB -0.346 31.197 31.823 -0.466 0.000 0.648 531 V HN 0.393 nan 8.190 nan 0.000 0.447 532 K N 0.836 120.953 120.400 -0.471 0.000 2.044 532 K HA -0.177 4.295 4.320 0.254 0.000 0.210 532 K C 2.295 178.716 176.600 -0.297 0.000 1.049 532 K CA 1.873 57.927 56.287 -0.388 0.000 0.927 532 K CB -1.175 31.098 32.500 -0.378 0.000 0.713 532 K HN 0.492 nan 8.250 nan 0.000 0.443 533 A N 1.429 124.111 122.820 -0.230 0.000 1.908 533 A HA -0.120 4.352 4.320 0.254 0.000 0.218 533 A C 2.420 179.896 177.584 -0.181 0.000 1.181 533 A CA 1.344 53.274 52.037 -0.178 0.000 0.627 533 A CB -0.679 18.275 19.000 -0.077 0.000 0.818 533 A HN 0.209 nan 8.150 nan 0.000 0.445 534 L N -0.962 120.136 121.223 -0.208 0.000 2.083 534 L HA -0.245 4.247 4.340 0.254 0.000 0.209 534 L C 2.871 179.610 176.870 -0.218 0.000 1.083 534 L CA 1.478 56.179 54.840 -0.232 0.000 0.752 534 L CB -0.566 41.291 42.059 -0.337 0.000 0.899 534 L HN 0.485 nan 8.230 nan 0.000 0.433 535 Q N -0.355 119.291 119.800 -0.257 0.000 2.124 535 Q HA -0.252 4.241 4.340 0.254 0.000 0.202 535 Q C 2.251 178.184 176.000 -0.111 0.000 0.977 535 Q CA 1.532 57.218 55.803 -0.194 0.000 0.850 535 Q CB -0.099 28.503 28.738 -0.227 0.000 0.901 535 Q HN 0.612 nan 8.270 nan 0.000 0.429 536 Q N 0.225 119.873 119.800 -0.253 0.000 2.119 536 Q HA -0.164 4.328 4.340 0.254 0.000 0.201 536 Q C 2.008 178.015 176.000 0.011 0.000 0.972 536 Q CA 0.947 56.518 55.803 -0.387 0.000 0.847 536 Q CB -0.032 28.259 28.738 -0.745 0.000 0.903 536 Q HN 0.438 nan 8.270 nan 0.000 0.433 537 Q N 0.249 120.028 119.800 -0.035 0.000 2.119 537 Q HA -0.088 4.404 4.340 0.254 0.000 0.201 537 Q C 2.119 178.132 176.000 0.020 0.000 0.972 537 Q CA 1.134 56.947 55.803 0.018 0.000 0.847 537 Q CB -0.032 28.672 28.738 -0.055 0.000 0.903 537 Q HN 0.455 nan 8.270 nan 0.000 0.433 538 M N -0.518 119.070 119.600 -0.021 0.000 2.132 538 M HA -0.150 4.482 4.480 0.254 0.000 0.263 538 M C 2.006 178.293 176.300 -0.021 0.000 1.065 538 M CA 1.265 56.544 55.300 -0.035 0.000 1.122 538 M CB -0.366 32.197 32.600 -0.061 0.000 1.365 538 M HN 0.193 nan 8.290 nan 0.000 0.411 539 F N 0.538 120.411 119.950 -0.129 0.000 2.095 539 F HA -0.272 4.408 4.527 0.255 0.000 0.298 539 F C 1.955 177.567 175.800 -0.314 0.000 1.104 539 F CA 1.706 59.581 58.000 -0.208 0.000 1.232 539 F CB -0.531 38.370 39.000 -0.165 0.000 0.987 539 F HN -0.003 nan 8.300 nan 0.000 0.475 540 Y N 0.241 120.549 120.300 0.012 0.000 2.242 540 Y HA -0.191 4.512 4.550 0.254 0.000 0.291 540 Y C 2.446 178.229 175.900 -0.195 0.000 1.137 540 Y CA 1.650 59.679 58.100 -0.118 0.000 1.181 540 Y CB -0.535 37.927 38.460 0.002 0.000 0.989 540 Y HN 0.059 nan 8.280 nan 0.000 0.527 541 I N -0.142 120.390 120.570 -0.062 0.000 2.208 541 I HA -0.312 4.010 4.170 0.254 0.000 0.245 541 I C 1.988 177.974 176.117 -0.217 0.000 1.097 541 I CA 1.737 62.962 61.300 -0.126 0.000 1.363 541 I CB -0.342 37.590 38.000 -0.113 0.000 1.051 541 I HN 0.183 nan 8.210 nan 0.000 0.413 542 D N 0.179 120.412 120.400 -0.278 0.000 2.264 542 D HA -0.162 4.630 4.640 0.254 0.000 0.208 542 D C 2.044 178.138 176.300 -0.344 0.000 0.966 542 D CA 1.037 54.853 54.000 -0.307 0.000 0.864 542 D CB 0.191 40.814 40.800 -0.295 0.000 0.933 542 D HN 0.257 nan 8.370 nan 0.000 0.499 543 Q N -1.394 118.151 119.800 -0.426 0.000 2.352 543 Q HA 0.104 4.596 4.340 0.254 0.000 0.212 543 Q C 1.770 177.658 176.000 -0.186 0.000 0.888 543 Q CA 0.855 56.438 55.803 -0.366 0.000 0.934 543 Q CB 0.865 29.256 28.738 -0.579 0.000 1.093 543 Q HN 0.462 nan 8.270 nan 0.000 0.523 544 T N -3.511 110.954 114.554 -0.148 0.000 3.018 544 T HA 0.218 4.721 4.350 0.254 0.000 0.246 544 T C 1.062 175.709 174.700 -0.089 0.000 1.026 544 T CA -0.107 61.944 62.100 -0.081 0.000 1.081 544 T CB 0.285 69.131 68.868 -0.038 0.000 0.970 544 T HN -0.116 nan 8.240 nan 0.000 0.475 545 S N 2.646 118.266 115.700 -0.134 0.000 2.578 545 S HA 0.497 5.119 4.470 0.254 0.000 0.283 545 S C 0.134 174.640 174.600 -0.158 0.000 1.195 545 S CA -0.445 57.665 58.200 -0.150 0.000 1.050 545 S CB 0.852 63.918 63.200 -0.223 0.000 1.012 545 S HN 0.618 nan 8.310 nan 0.000 0.511 546 N N 1.767 120.410 118.700 -0.094 0.000 2.714 546 N HA -0.162 4.730 4.740 0.254 0.000 0.253 546 N C -0.723 174.781 175.510 -0.010 0.000 1.024 546 N CA 0.318 53.355 53.050 -0.022 0.000 0.726 546 N CB -0.712 37.731 38.487 -0.072 0.000 0.908 546 N HN 0.461 nan 8.380 nan 0.000 0.542 547 Q N 0.618 120.408 119.800 -0.016 0.000 3.181 547 Q HA 0.120 4.612 4.340 0.254 0.000 0.293 547 Q C 0.152 176.147 176.000 -0.009 0.000 1.406 547 Q CA -0.153 55.635 55.803 -0.026 0.000 1.026 547 Q CB -0.760 27.955 28.738 -0.039 0.000 1.630 547 Q HN 0.756 nan 8.270 nan 0.000 0.553 548 N N -1.261 117.449 118.700 0.016 0.000 2.445 548 N HA 0.237 5.129 4.740 0.254 0.000 0.264 548 N C -2.099 173.350 175.510 -0.102 0.000 1.227 548 N CA -1.328 51.730 53.050 0.013 0.000 0.963 548 N CB 0.552 39.112 38.487 0.122 0.000 1.188 548 N HN -0.167 nan 8.380 nan 0.000 0.491 549 P HA -0.017 nan 4.420 nan 0.000 0.234 549 P C -0.239 176.699 177.300 -0.602 0.000 1.167 549 P CA 1.067 63.824 63.100 -0.573 0.000 0.763 549 P CB -0.028 31.087 31.700 -0.976 0.000 0.835 550 Y N -1.239 119.085 120.300 0.039 0.000 2.447 550 Y HA 0.265 4.968 4.550 0.256 0.000 0.286 550 Y C 0.742 176.669 175.900 0.045 0.000 1.153 550 Y CA 0.232 58.355 58.100 0.039 0.000 1.241 550 Y CB -0.369 38.116 38.460 0.042 0.000 1.284 550 Y HN -0.240 nan 8.280 nan 0.000 0.520 551 Q N 1.243 121.167 119.800 0.207 0.000 2.932 551 Q HA 0.319 4.811 4.340 0.254 0.000 0.248 551 Q C -2.866 173.199 176.000 0.110 0.000 0.982 551 Q CA -2.091 53.798 55.803 0.143 0.000 0.730 551 Q CB 1.660 30.496 28.738 0.163 0.000 1.249 551 Q HN 0.064 nan 8.270 nan 0.000 0.476 552 P HA 0.516 nan 4.420 nan 0.000 0.276 552 P C 0.422 177.709 177.300 -0.021 0.000 1.244 552 P CA 0.465 63.573 63.100 0.013 0.000 0.801 552 P CB 1.410 33.092 31.700 -0.029 0.000 1.006 553 G N -0.308 108.450 108.800 -0.070 0.000 2.472 553 G HA2 0.003 4.115 3.960 0.254 0.000 0.205 553 G HA3 0.003 4.115 3.960 0.254 0.000 0.205 553 G C -1.605 173.151 174.900 -0.240 0.000 1.270 553 G CA -0.343 44.659 45.100 -0.163 0.000 0.974 553 G HN 0.539 nan 8.290 nan 0.000 0.542 554 V N 1.773 121.503 119.914 -0.306 0.000 2.555 554 V HA 0.523 4.795 4.120 0.254 0.000 0.283 554 V C -0.627 175.302 176.094 -0.274 0.000 1.020 554 V CA -1.021 60.964 62.300 -0.525 0.000 0.883 554 V CB 1.552 32.896 31.823 -0.799 0.000 1.030 554 V HN 0.743 nan 8.190 nan 0.000 0.448 555 K N 2.018 122.331 120.400 -0.145 0.000 2.207 555 K HA 0.846 5.319 4.320 0.254 0.000 0.255 555 K C -0.377 176.224 176.600 0.002 0.000 0.941 555 K CA -0.544 55.651 56.287 -0.153 0.000 0.825 555 K CB 2.563 34.829 32.500 -0.390 0.000 1.119 555 K HN 0.616 nan 8.250 nan 0.000 0.430 556 T N -0.846 113.742 114.554 0.058 0.000 2.932 556 T HA 0.461 4.963 4.350 0.254 0.000 0.318 556 T C -0.996 173.804 174.700 0.166 0.000 1.265 556 T CA 0.271 62.485 62.100 0.190 0.000 1.036 556 T CB 0.880 69.960 68.868 0.353 0.000 1.209 556 T HN 0.692 nan 8.240 nan 0.000 0.484 557 A N 1.929 124.878 122.820 0.215 0.000 2.640 557 A HA -0.169 4.303 4.320 0.254 0.000 0.300 557 A C 1.345 179.007 177.584 0.131 0.000 1.499 557 A CA 2.081 54.237 52.037 0.199 0.000 0.759 557 A CB -2.643 16.452 19.000 0.158 0.000 1.048 557 A HN 1.626 nan 8.150 nan 0.000 0.450 558 T N -3.086 111.555 114.554 0.146 0.000 3.043 558 T HA 0.039 4.541 4.350 0.254 0.000 0.263 558 T C 1.639 176.416 174.700 0.128 0.000 1.094 558 T CA 1.178 63.359 62.100 0.135 0.000 1.127 558 T CB -0.041 68.947 68.868 0.201 0.000 0.905 558 T HN 0.658 nan 8.240 nan 0.000 0.490 559 R N 0.231 120.813 120.500 0.136 0.000 2.062 559 R HA 0.092 4.585 4.340 0.254 0.000 0.229 559 R C 1.840 178.198 176.300 0.096 0.000 1.128 559 R CA 1.368 57.536 56.100 0.114 0.000 0.960 559 R CB -0.005 30.363 30.300 0.112 0.000 0.855 559 R HN 0.359 nan 8.270 nan 0.000 0.432 560 V N -0.647 119.327 119.914 0.100 0.000 2.948 560 V HA 0.028 4.300 4.120 0.254 0.000 0.234 560 V C 1.939 178.075 176.094 0.070 0.000 1.205 560 V CA 0.344 62.695 62.300 0.085 0.000 1.234 560 V CB 0.036 31.913 31.823 0.091 0.000 1.020 560 V HN 0.175 nan 8.190 nan 0.000 0.491 561 I N 0.589 121.197 120.570 0.064 0.000 2.202 561 I HA -0.189 4.134 4.170 0.254 0.000 0.242 561 I C 2.517 178.649 176.117 0.025 0.000 1.091 561 I CA 1.623 62.950 61.300 0.044 0.000 1.368 561 I CB -0.203 37.798 38.000 0.002 0.000 1.058 561 I HN 0.234 nan 8.210 nan 0.000 0.410 562 K N 1.215 121.624 120.400 0.016 0.000 2.057 562 K HA -0.094 4.378 4.320 0.254 0.000 0.206 562 K C -0.709 175.893 176.600 0.004 0.000 1.050 562 K CA 1.530 57.809 56.287 -0.013 0.000 0.935 562 K CB -1.317 31.181 32.500 -0.003 0.000 0.715 562 K HN 0.088 nan 8.250 nan 0.000 0.439 563 P HA -0.164 nan 4.420 nan 0.000 0.216 563 P C 1.323 178.651 177.300 0.046 0.000 1.153 563 P CA 1.100 64.226 63.100 0.043 0.000 0.858 563 P CB -0.031 31.703 31.700 0.057 0.000 0.789 564 L N -0.976 120.281 121.223 0.056 0.000 2.017 564 L HA -0.152 4.340 4.340 0.254 0.000 0.208 564 L C 2.236 179.142 176.870 0.060 0.000 1.073 564 L CA 1.827 56.713 54.840 0.078 0.000 0.745 564 L CB -1.048 41.067 42.059 0.093 0.000 0.894 564 L HN -0.156 nan 8.230 nan 0.000 0.432 565 I N -0.081 120.499 120.570 0.017 0.000 2.163 565 I HA -0.305 4.017 4.170 0.254 0.000 0.243 565 I C 2.088 178.202 176.117 -0.005 0.000 1.085 565 I CA 1.554 62.829 61.300 -0.042 0.000 1.347 565 I CB -0.592 37.310 38.000 -0.163 0.000 1.044 565 I HN 0.330 nan 8.210 nan 0.000 0.408 566 D N 0.537 120.935 120.400 -0.004 0.000 2.117 566 D HA -0.139 4.653 4.640 0.254 0.000 0.197 566 D C 2.382 178.739 176.300 0.094 0.000 0.987 566 D CA 1.217 55.239 54.000 0.037 0.000 0.829 566 D CB -0.183 40.627 40.800 0.015 0.000 0.961 566 D HN 0.250 nan 8.370 nan 0.000 0.460 567 R N -0.122 120.410 120.500 0.054 0.000 2.092 567 R HA -0.021 4.472 4.340 0.254 0.000 0.231 567 R C 2.289 178.576 176.300 -0.022 0.000 1.119 567 R CA 1.321 57.439 56.100 0.029 0.000 0.970 567 R CB -0.263 30.055 30.300 0.030 0.000 0.864 567 R HN 0.126 nan 8.270 nan 0.000 0.440 568 T N 0.991 115.531 114.554 -0.023 0.000 2.708 568 T HA -0.164 4.338 4.350 0.254 0.000 0.266 568 T C 1.387 176.050 174.700 -0.061 0.000 1.037 568 T CA 1.318 63.342 62.100 -0.127 0.000 1.146 568 T CB -0.376 68.480 68.868 -0.020 0.000 0.865 568 T HN 0.171 nan 8.240 nan 0.000 0.435 569 F N 2.539 122.432 119.950 -0.094 0.000 2.065 569 F HA -0.154 4.526 4.527 0.254 0.000 0.298 569 F C 2.508 178.291 175.800 -0.029 0.000 1.112 569 F CA 1.341 59.306 58.000 -0.059 0.000 1.212 569 F CB -0.785 38.172 39.000 -0.073 0.000 0.975 569 F HN 0.152 nan 8.300 nan 0.000 0.476 570 A N -0.746 122.062 122.820 -0.021 0.000 1.940 570 A HA -0.181 4.291 4.320 0.254 0.000 0.219 570 A C 2.173 179.630 177.584 -0.213 0.000 1.176 570 A CA 2.312 54.282 52.037 -0.111 0.000 0.631 570 A CB -1.405 17.602 19.000 0.010 0.000 0.814 570 A HN 0.501 nan 8.150 nan 0.000 0.446 571 T N -0.210 114.192 114.554 -0.254 0.000 2.698 571 T HA -0.104 4.398 4.350 0.254 0.000 0.260 571 T C 2.027 176.362 174.700 -0.609 0.000 1.044 571 T CA 2.054 63.877 62.100 -0.462 0.000 1.149 571 T CB -0.751 67.859 68.868 -0.429 0.000 0.864 571 T HN 0.661 nan 8.240 nan 0.000 0.419 572 V N 0.385 120.128 119.914 -0.285 0.000 2.720 572 V HA -0.053 4.219 4.120 0.254 0.000 0.256 572 V C 2.298 178.486 176.094 0.156 0.000 1.082 572 V CA 1.116 63.454 62.300 0.062 0.000 1.101 572 V CB -1.199 30.811 31.823 0.312 0.000 0.693 572 V HN 0.291 nan 8.190 nan 0.000 0.479 573 V N 0.395 120.268 119.914 -0.067 0.000 2.379 573 V HA -0.182 4.090 4.120 0.254 0.000 0.245 573 V C 2.689 178.789 176.094 0.010 0.000 1.044 573 V CA 2.378 64.650 62.300 -0.048 0.000 1.036 573 V CB -0.668 30.959 31.823 -0.327 0.000 0.664 573 V HN 0.655 nan 8.190 nan 0.000 0.453 574 K N -0.150 120.199 120.400 -0.086 0.000 2.020 574 K HA -0.228 4.244 4.320 0.254 0.000 0.212 574 K C 2.176 178.852 176.600 0.126 0.000 1.050 574 K CA 2.111 58.376 56.287 -0.036 0.000 0.929 574 K CB -0.313 32.097 32.500 -0.150 0.000 0.714 574 K HN 0.335 nan 8.250 nan 0.000 0.443 575 F N 0.586 120.594 119.950 0.096 0.000 2.069 575 F HA -0.146 4.533 4.527 0.254 0.000 0.298 575 F C 2.384 178.216 175.800 0.052 0.000 1.113 575 F CA 0.822 58.871 58.000 0.081 0.000 1.214 575 F CB -1.404 37.678 39.000 0.137 0.000 0.978 575 F HN 0.069 nan 8.300 nan 0.000 0.474 576 F N 1.517 121.524 119.950 0.095 0.000 2.091 576 F HA -0.298 4.381 4.527 0.254 0.000 0.299 576 F C 2.237 178.042 175.800 0.009 0.000 1.103 576 F CA 1.867 59.819 58.000 -0.082 0.000 1.228 576 F CB -0.535 38.113 39.000 -0.587 0.000 0.984 576 F HN -0.105 nan 8.300 nan 0.000 0.477 577 N N 0.318 119.129 118.700 0.184 0.000 2.223 577 N HA -0.175 4.718 4.740 0.254 0.000 0.185 577 N C 1.740 177.214 175.510 -0.061 0.000 1.016 577 N CA 1.453 54.528 53.050 0.041 0.000 0.863 577 N CB -0.430 38.081 38.487 0.040 0.000 0.983 577 N HN 0.547 nan 8.380 nan 0.000 0.429 578 Q N 0.369 120.161 119.800 -0.013 0.000 2.020 578 Q HA -0.043 4.449 4.340 0.254 0.000 0.198 578 Q C 1.985 177.896 176.000 -0.149 0.000 0.974 578 Q CA 1.126 56.900 55.803 -0.048 0.000 0.829 578 Q CB -0.056 28.694 28.738 0.019 0.000 0.894 578 Q HN 0.285 nan 8.270 nan 0.000 0.433 579 K N 0.027 120.304 120.400 -0.205 0.000 2.097 579 K HA -0.110 4.362 4.320 0.254 0.000 0.206 579 K C 0.697 176.897 176.600 -0.668 0.000 1.049 579 K CA 1.136 57.163 56.287 -0.434 0.000 0.933 579 K CB 0.136 32.336 32.500 -0.501 0.000 0.717 579 K HN 0.088 nan 8.250 nan 0.000 0.442 580 F N 1.185 120.839 119.950 -0.493 0.000 2.668 580 F HA 0.260 4.939 4.527 0.254 0.000 0.301 580 F C -0.233 175.361 175.800 -0.343 0.000 1.106 580 F CA -0.540 57.159 58.000 -0.500 0.000 1.289 580 F CB 0.256 38.723 39.000 -0.888 0.000 1.006 580 F HN -0.004 nan 8.300 nan 0.000 0.535 581 N N 1.216 119.814 118.700 -0.171 0.000 2.699 581 N HA -0.205 4.687 4.740 0.254 0.000 0.256 581 N C -0.006 175.333 175.510 -0.285 0.000 0.993 581 N CA 0.669 53.611 53.050 -0.180 0.000 0.759 581 N CB -0.792 37.634 38.487 -0.101 0.000 0.906 581 N HN 0.348 nan 8.380 nan 0.000 0.541 582 A N -0.206 122.426 122.820 -0.314 0.000 2.282 582 A HA 0.694 5.166 4.320 0.254 0.000 0.324 582 A C 0.005 177.264 177.584 -0.542 0.000 1.119 582 A CA -0.523 51.334 52.037 -0.301 0.000 0.880 582 A CB 0.742 19.779 19.000 0.061 0.000 1.294 582 A HN 0.468 nan 8.150 nan 0.000 0.493 583 H N -0.048 119.066 119.070 0.075 0.000 2.676 583 H HA 0.354 5.062 4.556 0.254 0.000 0.238 583 H C -0.848 174.503 175.328 0.039 0.000 1.276 583 H CA -0.382 55.699 56.048 0.054 0.000 0.983 583 H CB -0.173 29.616 29.762 0.045 0.000 2.000 583 H HN 0.381 nan 8.280 nan 0.000 0.584 584 L N 0.843 122.099 121.223 0.055 0.000 2.485 584 L HA 0.029 4.521 4.340 0.254 0.000 0.275 584 L C 0.602 177.511 176.870 0.065 0.000 1.207 584 L CA -0.056 54.755 54.840 -0.049 0.000 0.855 584 L CB 0.456 42.256 42.059 -0.432 0.000 1.114 584 L HN 0.357 nan 8.230 nan 0.000 0.485 585 D N 2.044 122.555 120.400 0.186 0.000 2.382 585 D HA 0.129 4.921 4.640 0.254 0.000 0.259 585 D C 0.532 177.002 176.300 0.284 0.000 1.224 585 D CA 0.172 54.306 54.000 0.225 0.000 0.894 585 D CB 1.552 42.496 40.800 0.240 0.000 1.127 585 D HN 0.588 nan 8.370 nan 0.000 0.487 586 A N 3.235 126.157 122.820 0.170 0.000 2.275 586 A HA 0.108 4.580 4.320 0.254 0.000 0.212 586 A C 1.076 178.825 177.584 0.276 0.000 1.201 586 A CA 0.223 52.336 52.037 0.127 0.000 0.843 586 A CB -0.473 18.532 19.000 0.008 0.000 0.873 586 A HN 0.602 nan 8.150 nan 0.000 0.492 587 T N -2.182 112.521 114.554 0.247 0.000 2.926 587 T HA 0.296 4.798 4.350 0.254 0.000 0.307 587 T C 0.994 175.812 174.700 0.196 0.000 1.059 587 T CA 0.676 62.884 62.100 0.179 0.000 1.122 587 T CB 1.080 70.001 68.868 0.089 0.000 0.972 587 T HN 0.406 nan 8.240 nan 0.000 0.545 588 T N -1.667 112.943 114.554 0.094 0.000 2.969 588 T HA 0.233 4.735 4.350 0.254 0.000 0.250 588 T C 0.019 174.671 174.700 -0.080 0.000 1.021 588 T CA -0.250 61.844 62.100 -0.010 0.000 1.003 588 T CB 0.192 69.081 68.868 0.034 0.000 1.040 588 T HN 0.656 nan 8.240 nan 0.000 0.492 589 D N 1.292 121.673 120.400 -0.033 0.000 2.278 589 D HA 0.234 5.026 4.640 0.254 0.000 0.245 589 D C -1.282 174.994 176.300 -0.041 0.000 1.052 589 D CA -0.557 53.428 54.000 -0.025 0.000 0.834 589 D CB 1.655 42.456 40.800 0.001 0.000 1.194 589 D HN 0.229 nan 8.370 nan 0.000 0.481 590 Y N 2.726 122.920 120.300 -0.176 0.000 2.632 590 Y HA 0.069 4.771 4.550 0.253 0.000 0.329 590 Y C -0.535 175.053 175.900 -0.520 0.000 1.174 590 Y CA 0.283 58.192 58.100 -0.318 0.000 1.469 590 Y CB 0.359 38.607 38.460 -0.352 0.000 1.242 590 Y HN 0.182 nan 8.280 nan 0.000 0.540 591 M N 10.076 129.026 119.600 -1.084 0.000 2.085 591 M HA 0.240 4.872 4.480 0.254 0.000 0.309 591 M C -1.756 173.765 176.300 -1.299 0.000 0.947 591 M CA -2.721 51.945 55.300 -1.057 0.000 0.918 591 M CB 1.620 33.943 32.600 -0.461 0.000 1.504 591 M HN 0.503 nan 8.290 nan 0.000 0.420 592 P HA -0.059 nan 4.420 nan 0.000 0.217 592 P C -0.076 176.885 177.300 -0.566 0.000 1.151 592 P CA 1.381 63.908 63.100 -0.956 0.000 0.828 592 P CB 0.261 31.489 31.700 -0.787 0.000 0.788 593 H N 0.000 118.911 119.070 -0.265 0.000 2.539 593 H HA 0.000 4.708 4.556 0.253 0.000 0.296 593 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 593 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 593 H HN 0.000 nan 8.280 nan 0.000 0.496