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 3k56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLSGSN SIDVTGGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDFSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 4.903 126.098 121.223 -0.047 0.000 2.298 2 L HA 0.684 5.025 4.340 0.002 0.000 0.284 2 L C -1.264 175.572 176.870 -0.055 0.000 1.013 2 L CA 0.213 55.020 54.840 -0.056 0.000 0.824 2 L CB 1.734 43.764 42.059 -0.048 0.000 1.221 2 L HN 0.838 nan 8.230 nan 0.000 0.418 3 T N 6.336 120.848 114.554 -0.070 0.000 2.855 3 T HA 0.610 4.961 4.350 0.002 0.000 0.281 3 T C -0.106 174.562 174.700 -0.052 0.000 1.007 3 T CA -0.271 61.792 62.100 -0.061 0.000 1.009 3 T CB 1.646 70.463 68.868 -0.085 0.000 0.983 3 T HN 0.463 nan 8.240 nan 0.000 0.455 4 I N 3.656 124.196 120.570 -0.050 0.000 2.406 4 I HA 0.458 4.629 4.170 0.002 0.000 0.290 4 I C -1.028 175.057 176.117 -0.053 0.000 0.999 4 I CA -1.012 60.259 61.300 -0.048 0.000 1.124 4 I CB 1.777 39.742 38.000 -0.058 0.000 1.289 4 I HN 0.307 nan 8.210 nan 0.000 0.441 5 L N 7.601 128.814 121.223 -0.017 0.000 2.325 5 L HA 0.480 4.821 4.340 0.002 0.000 0.281 5 L C -0.546 176.339 176.870 0.026 0.000 1.004 5 L CA -0.267 54.582 54.840 0.015 0.000 0.823 5 L CB 1.265 43.354 42.059 0.051 0.000 1.236 5 L HN 0.502 nan 8.230 nan 0.000 0.415 6 K N 5.208 125.616 120.400 0.013 0.000 2.263 6 K HA 0.377 4.698 4.320 0.002 0.000 0.272 6 K C -0.029 176.625 176.600 0.089 0.000 1.033 6 K CA -0.516 55.812 56.287 0.069 0.000 0.884 6 K CB 0.925 33.498 32.500 0.121 0.000 1.107 6 K HN 0.890 nan 8.250 nan 0.000 0.460 7 L N 3.734 125.016 121.223 0.100 0.000 2.051 7 L HA 0.095 4.436 4.340 0.002 0.000 0.202 7 L C 1.785 178.715 176.870 0.099 0.000 1.097 7 L CA 1.025 55.914 54.840 0.081 0.000 0.762 7 L CB -1.055 41.041 42.059 0.061 0.000 0.913 7 L HN 1.108 nan 8.230 nan 0.000 0.447 8 G N -0.178 108.711 108.800 0.149 0.000 2.684 8 G HA2 -0.269 3.692 3.960 0.002 0.000 0.342 8 G HA3 -0.269 3.692 3.960 0.002 0.000 0.342 8 G C 0.822 175.786 174.900 0.107 0.000 1.316 8 G CA 0.879 46.074 45.100 0.157 0.000 0.994 8 G HN 0.977 nan 8.290 nan 0.000 0.541 9 G N -1.615 107.232 108.800 0.079 0.000 2.602 9 G HA2 -0.032 3.930 3.960 0.002 0.000 0.306 9 G HA3 -0.032 3.930 3.960 0.002 0.000 0.306 9 G C 0.912 175.849 174.900 0.062 0.000 1.301 9 G CA 1.359 46.485 45.100 0.044 0.000 0.974 9 G HN 2.130 nan 8.290 nan 0.000 0.547 10 S N 0.391 116.117 115.700 0.043 0.000 2.499 10 S HA 0.434 4.905 4.470 0.002 0.000 0.238 10 S C 1.521 176.151 174.600 0.050 0.000 1.205 10 S CA 0.341 58.572 58.200 0.051 0.000 1.203 10 S CB -0.669 62.546 63.200 0.024 0.000 0.954 10 S HN 0.944 nan 8.310 nan 0.000 0.484 11 I N -2.204 118.402 120.570 0.060 0.000 3.645 11 I HA 0.314 4.485 4.170 0.002 0.000 0.300 11 I C 0.951 177.102 176.117 0.056 0.000 1.260 11 I CA 0.491 61.820 61.300 0.049 0.000 1.365 11 I CB 0.023 38.046 38.000 0.038 0.000 1.077 11 I HN 0.251 nan 8.210 nan 0.000 0.439 12 L N 0.373 121.652 121.223 0.092 0.000 2.585 12 L HA 0.311 4.652 4.340 0.002 0.000 0.226 12 L C 0.609 177.555 176.870 0.126 0.000 1.113 12 L CA 0.138 55.042 54.840 0.106 0.000 0.876 12 L CB 0.329 42.482 42.059 0.157 0.000 1.072 12 L HN 0.323 nan 8.230 nan 0.000 0.468 13 S N -0.620 115.137 115.700 0.094 0.000 2.583 13 S HA 0.111 4.582 4.470 0.002 0.000 0.294 13 S C -1.715 172.886 174.600 0.003 0.000 1.121 13 S CA -0.796 57.423 58.200 0.032 0.000 0.910 13 S CB 1.371 64.566 63.200 -0.009 0.000 1.102 13 S HN 0.076 nan 8.310 nan 0.000 0.451 14 D N 3.493 123.876 120.400 -0.028 0.000 2.402 14 D HA 0.240 4.881 4.640 0.002 0.000 0.235 14 D C 1.103 177.360 176.300 -0.073 0.000 1.226 14 D CA -0.309 53.669 54.000 -0.037 0.000 0.918 14 D CB 0.849 41.628 40.800 -0.034 0.000 1.043 14 D HN 0.650 nan 8.370 nan 0.000 0.506 15 K N 1.832 122.194 120.400 -0.063 0.000 2.585 15 K HA -0.029 4.292 4.320 0.002 0.000 0.194 15 K C 0.626 177.156 176.600 -0.118 0.000 1.037 15 K CA 0.503 56.736 56.287 -0.090 0.000 0.964 15 K CB 0.169 32.627 32.500 -0.070 0.000 0.787 15 K HN 0.150 nan 8.250 nan 0.000 0.488 16 N N 0.544 119.182 118.700 -0.104 0.000 2.220 16 N HA 0.035 4.776 4.740 0.002 0.000 0.195 16 N C -0.663 174.774 175.510 -0.122 0.000 1.123 16 N CA 0.167 53.154 53.050 -0.105 0.000 0.874 16 N CB 1.013 39.455 38.487 -0.075 0.000 0.995 16 N HN -0.043 nan 8.380 nan 0.000 0.498 17 V N 3.795 123.627 119.914 -0.135 0.000 2.326 17 V HA 0.336 4.457 4.120 0.002 0.000 0.281 17 V C -2.273 173.667 176.094 -0.256 0.000 1.015 17 V CA -1.846 60.363 62.300 -0.151 0.000 0.823 17 V CB 1.888 33.657 31.823 -0.090 0.000 1.009 17 V HN -0.067 nan 8.190 nan 0.000 0.436 18 P HA 0.152 nan 4.420 nan 0.000 0.272 18 P C -0.303 176.489 177.300 -0.847 0.000 1.223 18 P CA 0.241 62.901 63.100 -0.734 0.000 0.784 18 P CB 0.209 31.404 31.700 -0.842 0.000 0.923 19 Y N -2.058 117.798 120.300 -0.741 0.000 4.469 19 Y HA -0.266 4.285 4.550 0.002 0.000 0.220 19 Y C 1.021 176.615 175.900 -0.510 0.000 1.078 19 Y CA 0.953 58.352 58.100 -1.168 0.000 1.881 19 Y CB -3.157 34.873 38.460 -0.715 0.000 1.608 19 Y HN 0.433 nan 8.280 nan 0.000 0.634 20 S N 0.542 116.093 115.700 -0.250 0.000 2.601 20 S HA 0.736 5.207 4.470 0.002 0.000 0.271 20 S C -0.169 174.437 174.600 0.010 0.000 1.305 20 S CA -0.667 57.505 58.200 -0.047 0.000 1.022 20 S CB 1.554 64.712 63.200 -0.071 0.000 0.940 20 S HN 0.225 nan 8.310 nan 0.000 0.525 21 I N 1.925 122.461 120.570 -0.057 0.000 2.534 21 I HA 0.292 4.463 4.170 0.002 0.000 0.288 21 I C -0.400 175.531 176.117 -0.308 0.000 1.077 21 I CA -0.515 60.617 61.300 -0.279 0.000 1.051 21 I CB 2.219 39.725 38.000 -0.824 0.000 1.234 21 I HN 0.808 nan 8.210 nan 0.000 0.425 22 K N 5.204 125.504 120.400 -0.167 0.000 2.127 22 K HA 0.102 4.423 4.320 0.002 0.000 0.261 22 K C 0.371 176.961 176.600 -0.017 0.000 1.129 22 K CA -0.051 56.215 56.287 -0.035 0.000 0.993 22 K CB 0.344 32.853 32.500 0.015 0.000 1.410 22 K HN 0.511 nan 8.250 nan 0.000 0.380 23 W N 1.078 122.428 121.300 0.084 0.000 2.338 23 W HA -0.223 4.438 4.660 0.001 0.000 0.304 23 W C 1.840 178.400 176.519 0.067 0.000 1.212 23 W CA 1.246 58.638 57.345 0.079 0.000 1.264 23 W CB -0.168 29.337 29.460 0.074 0.000 1.142 23 W HN 0.596 nan 8.180 nan 0.000 0.512 24 D N -0.343 120.231 120.400 0.289 0.000 2.117 24 D HA -0.225 4.416 4.640 0.002 0.000 0.197 24 D C 1.843 178.217 176.300 0.124 0.000 0.987 24 D CA 1.586 55.697 54.000 0.185 0.000 0.829 24 D CB -0.514 40.371 40.800 0.142 0.000 0.961 24 D HN 0.075 nan 8.370 nan 0.000 0.460 25 N N -0.720 118.038 118.700 0.097 0.000 2.216 25 N HA -0.120 4.621 4.740 0.002 0.000 0.183 25 N C 1.867 177.404 175.510 0.045 0.000 1.017 25 N CA 0.448 53.534 53.050 0.061 0.000 0.861 25 N CB -0.012 38.506 38.487 0.051 0.000 0.986 25 N HN 0.176 nan 8.380 nan 0.000 0.428 26 L N 1.843 123.094 121.223 0.047 0.000 2.141 26 L HA -0.054 4.287 4.340 0.002 0.000 0.209 26 L C 1.793 178.683 176.870 0.034 0.000 1.094 26 L CA 1.657 56.506 54.840 0.015 0.000 0.763 26 L CB -0.445 41.600 42.059 -0.024 0.000 0.908 26 L HN 0.101 nan 8.230 nan 0.000 0.437 27 E N -0.565 119.695 120.200 0.099 0.000 2.072 27 E HA -0.222 4.130 4.350 0.002 0.000 0.190 27 E C 2.277 178.835 176.600 -0.070 0.000 0.982 27 E CA 0.922 57.381 56.400 0.099 0.000 0.803 27 E CB -0.153 29.678 29.700 0.218 0.000 0.755 27 E HN 0.446 nan 8.360 nan 0.000 0.453 28 R N 0.880 121.368 120.500 -0.021 0.000 2.120 28 R HA -0.129 4.212 4.340 0.002 0.000 0.234 28 R C 2.148 178.387 176.300 -0.102 0.000 1.123 28 R CA 1.000 57.062 56.100 -0.063 0.000 0.975 28 R CB -0.131 30.166 30.300 -0.005 0.000 0.866 28 R HN 0.154 nan 8.270 nan 0.000 0.446 29 I N 0.489 121.019 120.570 -0.066 0.000 2.252 29 I HA -0.204 3.967 4.170 0.002 0.000 0.245 29 I C 2.463 178.515 176.117 -0.108 0.000 1.102 29 I CA 1.214 62.487 61.300 -0.045 0.000 1.385 29 I CB -0.246 37.748 38.000 -0.011 0.000 1.064 29 I HN 0.290 nan 8.210 nan 0.000 0.414 30 A N 0.262 122.968 122.820 -0.190 0.000 1.930 30 A HA -0.212 4.109 4.320 0.002 0.000 0.217 30 A C 2.346 179.654 177.584 -0.460 0.000 1.175 30 A CA 1.341 53.215 52.037 -0.272 0.000 0.627 30 A CB -0.535 18.315 19.000 -0.250 0.000 0.815 30 A HN 0.303 nan 8.150 nan 0.000 0.443 31 M N -0.503 118.711 119.600 -0.643 0.000 2.088 31 M HA -0.257 4.224 4.480 0.002 0.000 0.256 31 M C 2.121 178.311 176.300 -0.183 0.000 1.071 31 M CA 2.198 57.219 55.300 -0.465 0.000 1.097 31 M CB -0.481 31.937 32.600 -0.304 0.000 1.315 31 M HN 0.521 nan 8.290 nan 0.000 0.406 32 E N 0.062 120.195 120.200 -0.112 0.000 2.077 32 E HA -0.184 4.168 4.350 0.002 0.000 0.193 32 E C 1.904 178.558 176.600 0.091 0.000 0.989 32 E CA 1.321 57.726 56.400 0.008 0.000 0.800 32 E CB -0.265 29.463 29.700 0.047 0.000 0.746 32 E HN 0.558 nan 8.360 nan 0.000 0.452 33 I N 1.204 121.793 120.570 0.033 0.000 2.286 33 I HA -0.256 3.915 4.170 0.002 0.000 0.248 33 I C 2.482 178.647 176.117 0.079 0.000 1.115 33 I CA 0.889 62.223 61.300 0.057 0.000 1.392 33 I CB -0.123 37.890 38.000 0.021 0.000 1.065 33 I HN -0.012 nan 8.210 nan 0.000 0.418 34 K N 1.549 121.976 120.400 0.046 0.000 2.002 34 K HA -0.184 4.137 4.320 0.002 0.000 0.209 34 K C 1.778 178.450 176.600 0.120 0.000 1.048 34 K CA 1.732 58.069 56.287 0.083 0.000 0.930 34 K CB -0.442 32.105 32.500 0.078 0.000 0.714 34 K HN 0.172 nan 8.250 nan 0.000 0.438 35 N N 0.493 119.249 118.700 0.094 0.000 2.094 35 N HA -0.178 4.563 4.740 0.002 0.000 0.191 35 N C 1.585 177.303 175.510 0.345 0.000 1.023 35 N CA 1.715 54.828 53.050 0.104 0.000 0.857 35 N CB -0.529 37.863 38.487 -0.159 0.000 1.013 35 N HN 0.380 nan 8.380 nan 0.000 0.426 36 A N 0.638 123.719 122.820 0.436 0.000 1.970 36 A HA 0.064 4.385 4.320 0.002 0.000 0.216 36 A C 2.358 180.180 177.584 0.398 0.000 1.170 36 A CA 0.534 52.835 52.037 0.440 0.000 0.645 36 A CB -0.508 18.625 19.000 0.221 0.000 0.816 36 A HN 0.196 nan 8.150 nan 0.000 0.447 37 L N -0.434 120.942 121.223 0.254 0.000 2.141 37 L HA -0.167 4.174 4.340 0.002 0.000 0.209 37 L C 1.915 178.930 176.870 0.242 0.000 1.094 37 L CA 1.135 56.102 54.840 0.211 0.000 0.763 37 L CB -0.471 41.658 42.059 0.116 0.000 0.908 37 L HN 0.298 nan 8.230 nan 0.000 0.437 38 D N -0.768 119.770 120.400 0.230 0.000 2.084 38 D HA -0.229 4.412 4.640 0.002 0.000 0.196 38 D C 1.908 178.334 176.300 0.211 0.000 0.985 38 D CA 1.172 55.280 54.000 0.181 0.000 0.826 38 D CB -0.281 40.605 40.800 0.144 0.000 0.978 38 D HN 0.257 nan 8.370 nan 0.000 0.456 39 Y N 0.358 120.748 120.300 0.150 0.000 2.139 39 Y HA -0.355 4.196 4.550 0.002 0.000 0.282 39 Y C 2.066 177.973 175.900 0.012 0.000 1.179 39 Y CA 1.757 59.903 58.100 0.077 0.000 1.161 39 Y CB -0.398 38.119 38.460 0.095 0.000 0.970 39 Y HN 0.028 nan 8.280 nan 0.000 0.511 40 Y N -0.098 120.308 120.300 0.177 0.000 2.395 40 Y HA -0.101 4.450 4.550 0.002 0.000 0.293 40 Y C 2.516 178.410 175.900 -0.009 0.000 1.123 40 Y CA 1.483 59.627 58.100 0.074 0.000 1.227 40 Y CB -0.234 38.281 38.460 0.091 0.000 1.012 40 Y HN 0.044 nan 8.280 nan 0.000 0.552 41 K N 0.165 120.655 120.400 0.150 0.000 2.148 41 K HA -0.156 4.166 4.320 0.002 0.000 0.204 41 K C 1.446 178.044 176.600 -0.004 0.000 1.050 41 K CA 1.256 57.585 56.287 0.070 0.000 0.942 41 K CB 0.022 32.563 32.500 0.069 0.000 0.724 41 K HN 0.243 nan 8.250 nan 0.000 0.446 42 N N 0.726 119.387 118.700 -0.065 0.000 2.250 42 N HA -0.082 4.659 4.740 0.002 0.000 0.181 42 N C 0.925 176.331 175.510 -0.173 0.000 1.017 42 N CA 0.878 53.855 53.050 -0.122 0.000 0.866 42 N CB 0.102 38.485 38.487 -0.174 0.000 0.985 42 N HN 0.218 nan 8.380 nan 0.000 0.429 43 Q N 1.051 120.692 119.800 -0.265 0.000 2.228 43 Q HA 0.135 4.476 4.340 0.002 0.000 0.211 43 Q C -0.455 175.474 176.000 -0.118 0.000 0.890 43 Q CA -0.238 55.414 55.803 -0.251 0.000 0.953 43 Q CB -0.543 27.944 28.738 -0.419 0.000 1.053 43 Q HN 0.226 nan 8.270 nan 0.000 0.471 44 N N 2.117 120.781 118.700 -0.061 0.000 2.689 44 N HA -0.171 4.570 4.740 0.002 0.000 0.263 44 N C -0.573 174.950 175.510 0.022 0.000 0.987 44 N CA 0.873 53.917 53.050 -0.010 0.000 0.782 44 N CB -0.156 38.320 38.487 -0.018 0.000 0.903 44 N HN 0.141 nan 8.380 nan 0.000 0.547 45 K N 1.628 122.078 120.400 0.083 0.000 2.345 45 K HA 0.220 4.541 4.320 0.002 0.000 0.255 45 K C -0.344 176.364 176.600 0.180 0.000 0.934 45 K CA -0.485 55.892 56.287 0.151 0.000 0.801 45 K CB 1.060 33.691 32.500 0.218 0.000 1.137 45 K HN 0.015 nan 8.250 nan 0.000 0.424 46 E N 3.346 123.603 120.200 0.096 0.000 2.415 46 E HA 0.027 4.378 4.350 0.002 0.000 0.260 46 E C -0.152 176.446 176.600 -0.002 0.000 1.016 46 E CA 0.144 56.569 56.400 0.042 0.000 0.924 46 E CB 0.465 30.177 29.700 0.020 0.000 0.961 46 E HN 0.478 nan 8.360 nan 0.000 0.459 47 I N 2.577 123.096 120.570 -0.085 0.000 2.466 47 I HA 0.215 4.386 4.170 0.002 0.000 0.289 47 I C -0.665 175.365 176.117 -0.144 0.000 1.026 47 I CA -0.790 60.379 61.300 -0.218 0.000 1.078 47 I CB 1.064 38.724 38.000 -0.567 0.000 1.249 47 I HN 0.174 nan 8.210 nan 0.000 0.429 48 K N 6.772 127.103 120.400 -0.114 0.000 2.183 48 K HA 0.566 4.887 4.320 0.002 0.000 0.274 48 K C -1.360 175.185 176.600 -0.092 0.000 1.009 48 K CA -0.583 55.656 56.287 -0.081 0.000 0.888 48 K CB 1.770 34.238 32.500 -0.053 0.000 1.078 48 K HN 0.417 nan 8.250 nan 0.000 0.459 49 L N 4.886 126.068 121.223 -0.069 0.000 2.381 49 L HA 0.536 4.877 4.340 0.002 0.000 0.274 49 L C -1.493 175.364 176.870 -0.022 0.000 0.988 49 L CA -0.360 54.445 54.840 -0.058 0.000 0.824 49 L CB 1.279 43.298 42.059 -0.065 0.000 1.263 49 L HN 0.584 nan 8.230 nan 0.000 0.410 50 I N 5.858 126.420 120.570 -0.013 0.000 2.406 50 I HA 0.412 4.583 4.170 0.002 0.000 0.290 50 I C -0.829 175.302 176.117 0.024 0.000 0.999 50 I CA -0.617 60.691 61.300 0.014 0.000 1.124 50 I CB 1.745 39.754 38.000 0.015 0.000 1.289 50 I HN 0.482 nan 8.210 nan 0.000 0.441 51 L N 6.606 127.857 121.223 0.046 0.000 2.331 51 L HA 0.713 5.054 4.340 0.002 0.000 0.275 51 L C -0.694 176.231 176.870 0.091 0.000 1.022 51 L CA -0.943 53.934 54.840 0.062 0.000 0.812 51 L CB 2.017 44.113 42.059 0.062 0.000 1.257 51 L HN 0.249 nan 8.230 nan 0.000 0.435 52 V N 0.768 120.741 119.914 0.098 0.000 2.789 52 V HA 0.500 4.621 4.120 0.002 0.000 0.311 52 V C -1.110 175.077 176.094 0.154 0.000 1.073 52 V CA -0.683 61.678 62.300 0.101 0.000 0.921 52 V CB 1.977 33.853 31.823 0.090 0.000 1.009 52 V HN 0.964 nan 8.190 nan 0.000 0.426 53 H N 1.009 120.110 119.070 0.052 0.000 2.930 53 H HA 0.848 5.405 4.556 0.002 0.000 0.371 53 H C 0.015 175.404 175.328 0.102 0.000 1.169 53 H CA -0.167 55.902 56.048 0.034 0.000 1.157 53 H CB 1.719 31.415 29.762 -0.110 0.000 1.789 53 H HN 0.790 nan 8.280 nan 0.000 0.547 54 G N -0.122 108.824 108.800 0.244 0.000 2.516 54 G HA2 0.355 4.316 3.960 0.002 0.000 0.276 54 G HA3 0.355 4.316 3.960 0.002 0.000 0.276 54 G C 0.873 175.978 174.900 0.343 0.000 1.390 54 G CA -0.558 44.676 45.100 0.224 0.000 1.050 54 G HN 0.906 nan 8.290 nan 0.000 0.519 55 G N -1.471 107.454 108.800 0.209 0.000 2.453 55 G HA2 0.404 4.365 3.960 0.002 0.000 0.215 55 G HA3 0.404 4.365 3.960 0.002 0.000 0.215 55 G C 1.247 176.276 174.900 0.214 0.000 1.147 55 G CA 1.033 46.229 45.100 0.160 0.000 0.802 55 G HN 1.900 nan 8.290 nan 0.000 0.535 56 G N 0.044 109.005 108.800 0.268 0.000 2.564 56 G HA2 0.068 4.030 3.960 0.002 0.000 0.273 56 G HA3 0.068 4.030 3.960 0.002 0.000 0.273 56 G C 1.186 176.116 174.900 0.050 0.000 1.242 56 G CA 0.875 46.061 45.100 0.144 0.000 0.951 56 G HN 1.291 nan 8.290 nan 0.000 0.564 57 A N -0.701 122.043 122.820 -0.126 0.000 2.261 57 A HA 0.616 4.937 4.320 0.002 0.000 0.208 57 A C 1.620 178.963 177.584 -0.401 0.000 1.223 57 A CA 1.642 53.528 52.037 -0.251 0.000 0.833 57 A CB -0.399 18.395 19.000 -0.343 0.000 0.830 57 A HN 0.623 nan 8.150 nan 0.000 0.483 58 F N -1.668 118.077 119.950 -0.341 0.000 2.479 58 F HA 0.216 4.744 4.527 0.002 0.000 0.280 58 F C 2.504 178.265 175.800 -0.065 0.000 0.982 58 F CA 0.803 58.708 58.000 -0.159 0.000 1.276 58 F CB -0.426 38.446 39.000 -0.214 0.000 1.137 58 F HN 0.270 nan 8.300 nan 0.000 0.660 59 G N -0.663 108.189 108.800 0.087 0.000 2.403 59 G HA2 -0.150 3.811 3.960 0.002 0.000 0.216 59 G HA3 -0.150 3.811 3.960 0.002 0.000 0.216 59 G C 1.421 176.273 174.900 -0.081 0.000 1.154 59 G CA 0.636 45.712 45.100 -0.040 0.000 0.784 59 G HN 0.302 nan 8.290 nan 0.000 0.538 60 H N 1.424 120.499 119.070 0.009 0.000 2.321 60 H HA -0.047 4.510 4.556 0.002 0.000 0.300 60 H C 0.086 175.398 175.328 -0.027 0.000 1.087 60 H CA 1.630 57.674 56.048 -0.007 0.000 1.319 60 H CB -1.080 28.665 29.762 -0.028 0.000 1.379 60 H HN 0.306 nan 8.280 nan 0.000 0.501 61 P HA -0.061 nan 4.420 nan 0.000 0.220 61 P C 2.006 179.313 177.300 0.012 0.000 1.152 61 P CA 0.578 63.652 63.100 -0.043 0.000 0.812 61 P CB 0.109 31.680 31.700 -0.215 0.000 0.792 62 V N 0.288 120.235 119.914 0.055 0.000 2.379 62 V HA -0.180 3.941 4.120 0.002 0.000 0.245 62 V C 2.475 178.683 176.094 0.189 0.000 1.044 62 V CA 2.120 64.496 62.300 0.127 0.000 1.036 62 V CB -1.564 30.331 31.823 0.121 0.000 0.664 62 V HN 0.072 nan 8.190 nan 0.000 0.453 63 A N -0.274 122.638 122.820 0.153 0.000 1.933 63 A HA -0.231 4.090 4.320 0.002 0.000 0.218 63 A C 2.242 179.974 177.584 0.247 0.000 1.175 63 A CA 1.833 54.017 52.037 0.244 0.000 0.628 63 A CB -0.425 18.698 19.000 0.205 0.000 0.814 63 A HN 0.535 nan 8.150 nan 0.000 0.444 64 K N -0.039 120.435 120.400 0.124 0.000 2.113 64 K HA -0.191 4.130 4.320 0.002 0.000 0.208 64 K C 1.841 178.447 176.600 0.011 0.000 1.047 64 K CA 1.806 58.122 56.287 0.049 0.000 0.928 64 K CB -0.204 32.302 32.500 0.009 0.000 0.716 64 K HN 0.421 nan 8.250 nan 0.000 0.446 65 K N -0.364 120.020 120.400 -0.026 0.000 2.360 65 K HA -0.162 4.159 4.320 0.002 0.000 0.201 65 K C 0.815 177.215 176.600 -0.333 0.000 1.046 65 K CA 1.266 57.421 56.287 -0.219 0.000 0.940 65 K CB -0.002 32.280 32.500 -0.363 0.000 0.748 65 K HN 0.256 nan 8.250 nan 0.000 0.465 66 Y N -0.570 119.775 120.300 0.075 0.000 2.557 66 Y HA 0.281 4.831 4.550 0.002 0.000 0.247 66 Y C 0.089 176.064 175.900 0.126 0.000 1.164 66 Y CA -0.484 57.691 58.100 0.125 0.000 1.218 66 Y CB 0.666 39.226 38.460 0.167 0.000 1.210 66 Y HN -0.139 nan 8.280 nan 0.000 0.529 67 L N 1.394 122.665 121.223 0.081 0.000 2.334 67 L HA 0.520 4.861 4.340 0.002 0.000 0.275 67 L C -0.440 176.377 176.870 -0.087 0.000 1.036 67 L CA -0.643 54.120 54.840 -0.128 0.000 0.807 67 L CB 1.344 43.246 42.059 -0.262 0.000 1.231 67 L HN -0.113 nan 8.230 nan 0.000 0.438 68 K N 3.473 123.812 120.400 -0.102 0.000 2.512 68 K HA 0.525 4.846 4.320 0.002 0.000 0.263 68 K C -1.329 175.225 176.600 -0.077 0.000 0.966 68 K CA -0.736 55.511 56.287 -0.067 0.000 0.851 68 K CB 2.817 35.298 32.500 -0.032 0.000 1.395 68 K HN 0.331 nan 8.250 nan 0.000 0.440 69 I N 1.744 122.278 120.570 -0.059 0.000 2.331 69 I HA 0.246 4.417 4.170 0.002 0.000 0.292 69 I C 0.060 176.157 176.117 -0.034 0.000 0.998 69 I CA -0.195 61.074 61.300 -0.053 0.000 1.267 69 I CB 1.186 39.157 38.000 -0.048 0.000 1.386 69 I HN 0.599 nan 8.210 nan 0.000 0.476 70 E N 5.747 125.930 120.200 -0.028 0.000 2.244 70 E HA 0.186 4.537 4.350 0.002 0.000 0.260 70 E C -0.780 175.812 176.600 -0.013 0.000 0.884 70 E CA -0.381 56.010 56.400 -0.015 0.000 0.777 70 E CB 0.853 30.550 29.700 -0.005 0.000 1.197 70 E HN 0.567 nan 8.360 nan 0.000 0.416 71 D N 3.786 124.180 120.400 -0.011 0.000 2.699 71 D HA -0.163 4.478 4.640 0.002 0.000 0.239 71 D C 0.070 176.362 176.300 -0.013 0.000 1.136 71 D CA 1.782 55.776 54.000 -0.010 0.000 0.668 71 D CB -1.218 39.579 40.800 -0.005 0.000 1.060 71 D HN 0.975 nan 8.370 nan 0.000 0.429 72 G N 1.196 109.985 108.800 -0.018 0.000 2.342 72 G HA2 -0.100 3.861 3.960 0.002 0.000 0.267 72 G HA3 -0.100 3.861 3.960 0.002 0.000 0.267 72 G C -0.148 174.737 174.900 -0.025 0.000 0.922 72 G CA 0.950 46.037 45.100 -0.022 0.000 1.342 72 G HN 0.518 nan 8.290 nan 0.000 0.430 73 K N -0.318 120.062 120.400 -0.033 0.000 2.960 73 K HA 0.163 4.484 4.320 0.002 0.000 0.296 73 K C -0.628 175.936 176.600 -0.060 0.000 1.092 73 K CA -0.885 55.378 56.287 -0.039 0.000 0.847 73 K CB 0.984 33.469 32.500 -0.025 0.000 1.458 73 K HN 0.325 nan 8.250 nan 0.000 0.359 74 K N 1.434 121.787 120.400 -0.078 0.000 2.240 74 K HA 0.563 4.884 4.320 0.002 0.000 0.271 74 K C -0.461 176.063 176.600 -0.128 0.000 1.018 74 K CA -0.520 55.685 56.287 -0.136 0.000 0.874 74 K CB 1.213 33.615 32.500 -0.163 0.000 1.098 74 K HN 0.460 nan 8.250 nan 0.000 0.458 75 I N 2.512 122.994 120.570 -0.147 0.000 2.722 75 I HA 0.364 4.535 4.170 0.002 0.000 0.295 75 I C -1.407 174.654 176.117 -0.094 0.000 1.161 75 I CA -0.938 60.321 61.300 -0.068 0.000 1.032 75 I CB 1.262 39.269 38.000 0.010 0.000 1.244 75 I HN 0.387 nan 8.210 nan 0.000 0.421 76 F N 7.316 127.326 119.950 0.100 0.000 2.394 76 F HA 0.566 5.094 4.527 0.002 0.000 0.340 76 F C 0.340 176.198 175.800 0.097 0.000 1.105 76 F CA -0.249 57.804 58.000 0.088 0.000 1.124 76 F CB 1.298 40.332 39.000 0.057 0.000 1.145 76 F HN 0.244 nan 8.300 nan 0.000 0.505 77 I N -0.305 120.450 120.570 0.307 0.000 3.108 77 I HA 0.553 4.724 4.170 0.002 0.000 0.312 77 I C -0.212 176.055 176.117 0.250 0.000 1.095 77 I CA -1.132 60.302 61.300 0.224 0.000 1.000 77 I CB 1.906 39.999 38.000 0.156 0.000 1.229 77 I HN 0.511 nan 8.210 nan 0.000 0.454 78 N N 2.171 120.982 118.700 0.186 0.000 2.725 78 N HA -0.151 4.591 4.740 0.002 0.000 0.249 78 N C 0.557 176.125 175.510 0.097 0.000 1.103 78 N CA 0.827 53.997 53.050 0.199 0.000 0.707 78 N CB -0.647 38.026 38.487 0.311 0.000 1.043 78 N HN 0.667 nan 8.380 nan 0.000 0.553 79 M N 0.039 119.616 119.600 -0.037 0.000 2.686 79 M HA -0.057 4.424 4.480 0.002 0.000 0.246 79 M C 1.951 178.174 176.300 -0.128 0.000 1.096 79 M CA 0.978 56.120 55.300 -0.264 0.000 1.076 79 M CB -0.482 31.738 32.600 -0.634 0.000 1.504 79 M HN 0.302 nan 8.290 nan 0.000 0.524 80 E N -0.340 119.847 120.200 -0.021 0.000 2.418 80 E HA -0.141 4.210 4.350 0.002 0.000 0.197 80 E C 1.240 177.859 176.600 0.031 0.000 1.026 80 E CA 0.839 57.247 56.400 0.013 0.000 0.862 80 E CB -0.010 29.711 29.700 0.034 0.000 0.799 80 E HN 0.282 nan 8.360 nan 0.000 0.518 81 K N 0.047 120.455 120.400 0.013 0.000 2.387 81 K HA 0.180 4.501 4.320 0.002 0.000 0.197 81 K C 1.982 178.477 176.600 -0.175 0.000 1.127 81 K CA 0.907 57.219 56.287 0.043 0.000 0.950 81 K CB 0.390 32.992 32.500 0.170 0.000 1.017 81 K HN 0.237 nan 8.250 nan 0.000 0.519 82 G N 0.083 108.545 108.800 -0.563 0.000 2.494 82 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 82 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 82 G C 1.433 175.941 174.900 -0.654 0.000 1.140 82 G CA -0.005 44.287 45.100 -1.347 0.000 0.801 82 G HN 0.164 nan 8.290 nan 0.000 0.536 83 F N 0.193 119.848 119.950 -0.491 0.000 2.102 83 F HA -0.015 4.513 4.527 0.002 0.000 0.298 83 F C 2.330 178.066 175.800 -0.106 0.000 1.105 83 F CA 1.645 59.454 58.000 -0.319 0.000 1.239 83 F CB -0.041 38.832 39.000 -0.211 0.000 0.991 83 F HN 0.290 nan 8.300 nan 0.000 0.474 84 W N 1.163 122.482 121.300 0.031 0.000 2.402 84 W HA -0.146 4.515 4.660 0.001 0.000 0.286 84 W C 1.816 178.297 176.519 -0.064 0.000 1.221 84 W CA 1.044 58.399 57.345 0.017 0.000 1.257 84 W CB -0.091 29.388 29.460 0.032 0.000 1.120 84 W HN 0.002 nan 8.180 nan 0.000 0.551 85 E N 1.028 121.052 120.200 -0.295 0.000 2.110 85 E HA -0.197 4.154 4.350 0.002 0.000 0.193 85 E C 2.072 178.459 176.600 -0.355 0.000 0.988 85 E CA 1.592 57.766 56.400 -0.375 0.000 0.804 85 E CB -0.575 29.043 29.700 -0.136 0.000 0.745 85 E HN 0.473 nan 8.360 nan 0.000 0.458 86 I N 0.817 121.189 120.570 -0.330 0.000 2.233 86 I HA -0.249 3.922 4.170 0.002 0.000 0.243 86 I C 2.631 178.565 176.117 -0.305 0.000 1.093 86 I CA 0.819 61.951 61.300 -0.279 0.000 1.380 86 I CB -0.277 37.521 38.000 -0.336 0.000 1.067 86 I HN 0.048 nan 8.210 nan 0.000 0.413 87 Q N 0.458 120.041 119.800 -0.361 0.000 2.077 87 Q HA -0.286 4.055 4.340 0.002 0.000 0.206 87 Q C 2.395 178.182 176.000 -0.355 0.000 0.989 87 Q CA 1.801 57.449 55.803 -0.259 0.000 0.853 87 Q CB -0.271 28.440 28.738 -0.046 0.000 0.907 87 Q HN 0.393 nan 8.270 nan 0.000 0.418 88 R N 0.039 120.091 120.500 -0.747 0.000 2.096 88 R HA -0.127 4.214 4.340 0.002 0.000 0.235 88 R C 2.108 178.201 176.300 -0.345 0.000 1.127 88 R CA 1.159 56.770 56.100 -0.815 0.000 0.968 88 R CB -0.175 29.276 30.300 -1.415 0.000 0.861 88 R HN 0.232 nan 8.270 nan 0.000 0.440 89 A N 0.877 123.552 122.820 -0.241 0.000 1.898 89 A HA -0.139 4.182 4.320 0.002 0.000 0.216 89 A C 2.117 179.756 177.584 0.093 0.000 1.181 89 A CA 1.210 53.255 52.037 0.012 0.000 0.620 89 A CB -0.289 18.768 19.000 0.094 0.000 0.819 89 A HN 0.244 nan 8.150 nan 0.000 0.442 90 M N -0.511 119.062 119.600 -0.045 0.000 2.132 90 M HA -0.069 4.412 4.480 0.002 0.000 0.263 90 M C 2.124 178.274 176.300 -0.250 0.000 1.065 90 M CA 1.374 56.591 55.300 -0.138 0.000 1.122 90 M CB -1.335 31.134 32.600 -0.217 0.000 1.365 90 M HN 0.402 nan 8.290 nan 0.000 0.411 91 R N -0.425 119.974 120.500 -0.170 0.000 2.119 91 R HA -0.226 4.115 4.340 0.002 0.000 0.246 91 R C 2.315 178.577 176.300 -0.063 0.000 1.146 91 R CA 1.865 57.914 56.100 -0.085 0.000 0.962 91 R CB -0.478 29.816 30.300 -0.010 0.000 0.863 91 R HN 0.170 nan 8.270 nan 0.000 0.442 92 R N 0.303 120.777 120.500 -0.043 0.000 2.075 92 R HA -0.123 4.218 4.340 0.002 0.000 0.232 92 R C 1.865 178.100 176.300 -0.107 0.000 1.126 92 R CA 1.473 57.566 56.100 -0.012 0.000 0.963 92 R CB -0.761 29.593 30.300 0.090 0.000 0.858 92 R HN 0.188 nan 8.270 nan 0.000 0.435 93 F N 1.170 120.811 119.950 -0.516 0.000 2.206 93 F HA 0.005 4.533 4.527 0.002 0.000 0.298 93 F C 1.803 177.351 175.800 -0.420 0.000 1.090 93 F CA 1.484 58.999 58.000 -0.808 0.000 1.323 93 F CB -0.918 37.454 39.000 -1.047 0.000 1.028 93 F HN 0.154 nan 8.300 nan 0.000 0.492 94 N N 0.710 119.261 118.700 -0.248 0.000 2.104 94 N HA -0.229 4.512 4.740 0.002 0.000 0.190 94 N C 1.682 177.111 175.510 -0.135 0.000 1.024 94 N CA 1.896 54.849 53.050 -0.161 0.000 0.853 94 N CB -0.535 37.918 38.487 -0.056 0.000 1.008 94 N HN 0.364 nan 8.380 nan 0.000 0.424 95 N N -0.202 118.448 118.700 -0.083 0.000 2.120 95 N HA -0.106 4.636 4.740 0.002 0.000 0.188 95 N C 1.721 177.207 175.510 -0.040 0.000 1.024 95 N CA 1.165 54.198 53.050 -0.029 0.000 0.852 95 N CB -0.077 38.417 38.487 0.011 0.000 1.003 95 N HN 0.340 nan 8.380 nan 0.000 0.424 96 I N 1.180 121.700 120.570 -0.084 0.000 2.252 96 I HA -0.229 3.942 4.170 0.002 0.000 0.245 96 I C 2.169 178.220 176.117 -0.109 0.000 1.102 96 I CA 0.935 62.209 61.300 -0.043 0.000 1.385 96 I CB -0.158 37.789 38.000 -0.089 0.000 1.064 96 I HN 0.090 nan 8.210 nan 0.000 0.414 97 I N 0.683 121.081 120.570 -0.287 0.000 2.163 97 I HA -0.298 3.873 4.170 0.002 0.000 0.240 97 I C 2.466 178.497 176.117 -0.143 0.000 1.081 97 I CA 1.653 62.762 61.300 -0.318 0.000 1.353 97 I CB -0.206 37.401 38.000 -0.655 0.000 1.054 97 I HN 0.129 nan 8.210 nan 0.000 0.407 98 I N 0.542 121.048 120.570 -0.106 0.000 2.286 98 I HA -0.292 3.879 4.170 0.002 0.000 0.248 98 I C 2.005 178.135 176.117 0.021 0.000 1.115 98 I CA 1.271 62.559 61.300 -0.021 0.000 1.392 98 I CB -0.481 37.521 38.000 0.004 0.000 1.065 98 I HN 0.251 nan 8.210 nan 0.000 0.418 99 D N 0.417 120.836 120.400 0.031 0.000 2.144 99 D HA -0.134 4.508 4.640 0.002 0.000 0.199 99 D C 2.195 178.551 176.300 0.092 0.000 0.984 99 D CA 1.502 55.540 54.000 0.062 0.000 0.834 99 D CB -0.253 40.595 40.800 0.079 0.000 0.955 99 D HN 0.292 nan 8.370 nan 0.000 0.465 100 T N 1.163 115.785 114.554 0.115 0.000 2.777 100 T HA -0.044 4.307 4.350 0.002 0.000 0.266 100 T C 2.297 177.129 174.700 0.219 0.000 1.040 100 T CA 0.482 62.695 62.100 0.188 0.000 1.141 100 T CB -0.228 68.757 68.868 0.195 0.000 0.868 100 T HN 0.097 nan 8.240 nan 0.000 0.444 101 L N 0.928 122.229 121.223 0.130 0.000 1.989 101 L HA -0.161 4.181 4.340 0.002 0.000 0.211 101 L C 3.081 180.047 176.870 0.159 0.000 1.071 101 L CA 1.255 56.177 54.840 0.136 0.000 0.749 101 L CB -0.670 41.425 42.059 0.060 0.000 0.890 101 L HN 0.173 nan 8.230 nan 0.000 0.431 102 Q N 0.006 119.867 119.800 0.101 0.000 2.133 102 Q HA -0.237 4.104 4.340 0.002 0.000 0.208 102 Q C 2.361 178.400 176.000 0.065 0.000 0.991 102 Q CA 2.114 57.963 55.803 0.076 0.000 0.867 102 Q CB -0.577 28.192 28.738 0.050 0.000 0.911 102 Q HN 0.665 nan 8.270 nan 0.000 0.417 103 S N -1.044 114.688 115.700 0.054 0.000 2.595 103 S HA -0.091 4.380 4.470 0.002 0.000 0.235 103 S C 0.864 175.330 174.600 -0.223 0.000 0.974 103 S CA 0.385 58.540 58.200 -0.075 0.000 0.942 103 S CB -0.250 62.884 63.200 -0.111 0.000 0.766 103 S HN 0.346 nan 8.310 nan 0.000 0.536 104 Y N 1.247 121.566 120.300 0.030 0.000 2.696 104 Y HA 0.289 4.841 4.550 0.002 0.000 0.260 104 Y C 0.003 175.920 175.900 0.029 0.000 1.165 104 Y CA -0.824 57.294 58.100 0.030 0.000 1.189 104 Y CB 0.200 38.680 38.460 0.033 0.000 1.180 104 Y HN 0.138 nan 8.280 nan 0.000 0.538 105 D N 0.696 121.163 120.400 0.112 0.000 2.772 105 D HA -0.219 4.422 4.640 0.002 0.000 0.233 105 D C -0.328 176.027 176.300 0.092 0.000 1.143 105 D CA 0.859 54.908 54.000 0.082 0.000 0.700 105 D CB -1.257 39.580 40.800 0.061 0.000 1.076 105 D HN 0.388 nan 8.370 nan 0.000 0.430 106 I N 1.460 122.094 120.570 0.107 0.000 2.352 106 I HA 0.120 4.291 4.170 0.002 0.000 0.290 106 I C -1.477 174.677 176.117 0.061 0.000 1.036 106 I CA -1.699 59.649 61.300 0.081 0.000 1.336 106 I CB 0.995 39.045 38.000 0.084 0.000 1.407 106 I HN -0.261 nan 8.210 nan 0.000 0.497 107 P HA 0.105 nan 4.420 nan 0.000 0.231 107 P C -0.355 176.968 177.300 0.037 0.000 1.756 107 P CA -0.096 63.027 63.100 0.039 0.000 0.990 107 P CB -0.076 31.643 31.700 0.032 0.000 1.973 108 A N 2.152 124.997 122.820 0.042 0.000 2.354 108 A HA 0.519 4.840 4.320 0.002 0.000 0.269 108 A C 0.469 178.079 177.584 0.042 0.000 1.109 108 A CA -0.321 51.740 52.037 0.041 0.000 0.800 108 A CB 0.600 19.624 19.000 0.040 0.000 1.045 108 A HN 0.334 nan 8.150 nan 0.000 0.489 109 V N -0.125 119.817 119.914 0.047 0.000 3.126 109 V HA 0.858 4.979 4.120 0.002 0.000 0.314 109 V C 0.117 176.252 176.094 0.069 0.000 1.138 109 V CA -0.397 61.934 62.300 0.051 0.000 1.034 109 V CB 1.540 33.389 31.823 0.042 0.000 1.075 109 V HN 1.063 nan 8.190 nan 0.000 0.442 110 S N 2.215 117.961 115.700 0.076 0.000 2.457 110 S HA 0.670 5.141 4.470 0.002 0.000 0.289 110 S C -0.588 174.072 174.600 0.101 0.000 1.163 110 S CA -0.629 57.636 58.200 0.107 0.000 1.078 110 S CB 0.215 63.483 63.200 0.113 0.000 0.987 110 S HN 0.623 nan 8.310 nan 0.000 0.482 111 I N 4.948 125.586 120.570 0.113 0.000 2.330 111 I HA 0.347 4.518 4.170 0.002 0.000 0.289 111 I C 0.195 176.330 176.117 0.030 0.000 1.001 111 I CA -0.287 61.082 61.300 0.114 0.000 1.193 111 I CB 1.131 39.226 38.000 0.157 0.000 1.345 111 I HN 0.780 nan 8.210 nan 0.000 0.461 112 Q N 8.438 128.303 119.800 0.109 0.000 2.466 112 Q HA 0.372 4.713 4.340 0.002 0.000 0.242 112 Q C -2.001 174.030 176.000 0.051 0.000 1.046 112 Q CA -1.522 54.296 55.803 0.025 0.000 0.841 112 Q CB 1.933 30.788 28.738 0.195 0.000 1.193 112 Q HN 0.301 nan 8.270 nan 0.000 0.508 113 P HA -0.166 nan 4.420 nan 0.000 0.218 113 P C 1.099 178.173 177.300 -0.377 0.000 1.149 113 P CA 1.293 64.026 63.100 -0.611 0.000 0.817 113 P CB 0.233 31.525 31.700 -0.681 0.000 0.785 114 S N -1.320 114.296 115.700 -0.139 0.000 2.420 114 S HA -0.153 4.318 4.470 0.002 0.000 0.237 114 S C 1.918 176.629 174.600 0.185 0.000 1.023 114 S CA 1.656 59.858 58.200 0.005 0.000 0.991 114 S CB -1.497 61.678 63.200 -0.043 0.000 0.792 114 S HN 0.064 nan 8.310 nan 0.000 0.488 115 S N 0.800 116.632 115.700 0.219 0.000 2.527 115 S HA 0.267 4.738 4.470 0.002 0.000 0.222 115 S C 0.966 175.767 174.600 0.335 0.000 0.985 115 S CA 0.725 59.097 58.200 0.287 0.000 0.921 115 S CB -0.314 63.060 63.200 0.290 0.000 0.772 115 S HN 0.921 nan 8.310 nan 0.000 0.529 116 F N -2.403 117.527 119.950 -0.033 0.000 3.020 116 F HA 0.481 5.009 4.527 0.002 0.000 0.392 116 F C -0.285 175.462 175.800 -0.089 0.000 1.018 116 F CA -0.580 57.391 58.000 -0.048 0.000 1.045 116 F CB 0.338 39.314 39.000 -0.041 0.000 1.261 116 F HN -0.250 nan 8.300 nan 0.000 0.549 117 V N 3.328 122.816 119.914 -0.709 0.000 2.498 117 V HA 0.393 4.515 4.120 0.002 0.000 0.279 117 V C 0.068 176.025 176.094 -0.228 0.000 1.048 117 V CA -0.712 61.214 62.300 -0.624 0.000 0.967 117 V CB 1.490 32.755 31.823 -0.929 0.000 0.988 117 V HN 0.093 nan 8.190 nan 0.000 0.473 118 V N 5.782 125.618 119.914 -0.131 0.000 2.384 118 V HA 0.344 4.466 4.120 0.002 0.000 0.287 118 V C -0.353 175.737 176.094 -0.005 0.000 1.020 118 V CA -0.551 61.732 62.300 -0.029 0.000 0.850 118 V CB 1.435 33.250 31.823 -0.013 0.000 0.987 118 V HN 0.715 nan 8.190 nan 0.000 0.436 119 F N 4.872 124.774 119.950 -0.081 0.000 2.434 119 F HA 0.655 5.184 4.527 0.002 0.000 0.358 119 F C 0.808 176.590 175.800 -0.030 0.000 1.136 119 F CA 0.361 58.326 58.000 -0.058 0.000 1.157 119 F CB 0.317 39.296 39.000 -0.034 0.000 1.167 119 F HN 0.597 nan 8.300 nan 0.000 0.539 120 G N 3.935 112.623 108.800 -0.187 0.000 3.257 120 G HA2 0.098 4.059 3.960 0.002 0.000 0.205 120 G HA3 0.098 4.059 3.960 0.002 0.000 0.205 120 G C 0.149 174.938 174.900 -0.185 0.000 1.234 120 G CA -0.351 44.715 45.100 -0.056 0.000 0.918 120 G HN 0.412 nan 8.290 nan 0.000 0.602 121 D N 0.117 120.476 120.400 -0.069 0.000 2.144 121 D HA -0.022 4.619 4.640 0.002 0.000 0.199 121 D C 0.264 176.502 176.300 -0.105 0.000 0.984 121 D CA 1.016 54.979 54.000 -0.062 0.000 0.834 121 D CB 0.204 40.998 40.800 -0.011 0.000 0.955 121 D HN -0.003 nan 8.370 nan 0.000 0.465 122 K N 0.929 121.269 120.400 -0.099 0.000 2.207 122 K HA 0.300 4.621 4.320 0.002 0.000 0.255 122 K C -0.135 176.367 176.600 -0.164 0.000 0.941 122 K CA -1.170 55.063 56.287 -0.089 0.000 0.825 122 K CB 2.116 34.608 32.500 -0.013 0.000 1.119 122 K HN -0.120 nan 8.250 nan 0.000 0.430 123 L N 2.553 123.648 121.223 -0.214 0.000 2.485 123 L HA 0.160 4.502 4.340 0.002 0.000 0.275 123 L C 0.418 177.210 176.870 -0.131 0.000 1.207 123 L CA 0.398 55.060 54.840 -0.297 0.000 0.855 123 L CB -0.166 41.549 42.059 -0.573 0.000 1.114 123 L HN 0.478 nan 8.230 nan 0.000 0.485 124 I N 5.014 125.523 120.570 -0.103 0.000 2.339 124 I HA 0.293 4.465 4.170 0.002 0.000 0.290 124 I C -0.530 175.600 176.117 0.023 0.000 0.994 124 I CA -0.212 61.090 61.300 0.003 0.000 1.191 124 I CB 0.622 38.629 38.000 0.012 0.000 1.343 124 I HN 0.463 nan 8.210 nan 0.000 0.458 125 F N 6.124 126.033 119.950 -0.068 0.000 3.508 125 F HA 0.120 4.648 4.527 0.002 0.000 0.414 125 F C -0.787 175.140 175.800 0.211 0.000 1.119 125 F CA -1.004 56.948 58.000 -0.080 0.000 1.383 125 F CB 0.617 39.339 39.000 -0.465 0.000 2.460 125 F HN 0.407 nan 8.300 nan 0.000 0.737 126 D N 3.583 124.372 120.400 0.649 0.000 2.358 126 D HA 0.074 4.715 4.640 0.002 0.000 0.258 126 D C 1.015 177.617 176.300 0.502 0.000 1.223 126 D CA 0.400 54.675 54.000 0.458 0.000 0.886 126 D CB 1.651 42.646 40.800 0.326 0.000 1.120 126 D HN 0.538 nan 8.370 nan 0.000 0.482 127 T N 0.026 114.745 114.554 0.275 0.000 3.206 127 T HA 0.091 4.442 4.350 0.002 0.000 0.253 127 T C 1.488 176.247 174.700 0.099 0.000 1.042 127 T CA -0.297 61.907 62.100 0.174 0.000 0.931 127 T CB 0.003 68.873 68.868 0.004 0.000 1.029 127 T HN 0.138 nan 8.240 nan 0.000 0.564 128 S N 2.242 117.997 115.700 0.093 0.000 2.353 128 S HA -0.044 4.427 4.470 0.002 0.000 0.222 128 S C 2.559 177.176 174.600 0.028 0.000 1.035 128 S CA 1.178 59.404 58.200 0.044 0.000 1.025 128 S CB -0.841 62.380 63.200 0.035 0.000 0.902 128 S HN 0.788 nan 8.310 nan 0.000 0.440 129 A N 1.698 124.528 122.820 0.017 0.000 1.902 129 A HA -0.039 4.282 4.320 0.002 0.000 0.217 129 A C 2.108 179.702 177.584 0.018 0.000 1.181 129 A CA 1.184 53.218 52.037 -0.004 0.000 0.623 129 A CB -0.809 18.159 19.000 -0.053 0.000 0.818 129 A HN 0.458 nan 8.150 nan 0.000 0.443 130 I N -0.315 120.285 120.570 0.051 0.000 2.118 130 I HA -0.346 3.825 4.170 0.002 0.000 0.241 130 I C 2.466 178.599 176.117 0.027 0.000 1.070 130 I CA 2.059 63.394 61.300 0.057 0.000 1.327 130 I CB -0.562 37.493 38.000 0.092 0.000 1.034 130 I HN 0.374 nan 8.210 nan 0.000 0.405 131 K N 0.474 120.884 120.400 0.017 0.000 2.089 131 K HA -0.219 4.102 4.320 0.002 0.000 0.210 131 K C 1.964 178.565 176.600 0.002 0.000 1.048 131 K CA 1.441 57.728 56.287 0.002 0.000 0.926 131 K CB -0.182 32.316 32.500 -0.004 0.000 0.714 131 K HN 0.307 nan 8.250 nan 0.000 0.448 132 E N 0.424 120.627 120.200 0.005 0.000 2.204 132 E HA -0.119 4.232 4.350 0.002 0.000 0.194 132 E C 1.941 178.543 176.600 0.004 0.000 0.989 132 E CA 1.100 57.502 56.400 0.002 0.000 0.824 132 E CB -0.065 29.635 29.700 0.000 0.000 0.756 132 E HN 0.443 nan 8.360 nan 0.000 0.477 133 M N -0.087 119.518 119.600 0.008 0.000 2.156 133 M HA -0.052 4.429 4.480 0.002 0.000 0.264 133 M C 2.391 178.695 176.300 0.007 0.000 1.067 133 M CA 1.062 56.368 55.300 0.011 0.000 1.131 133 M CB -0.247 32.365 32.600 0.019 0.000 1.368 133 M HN 0.024 nan 8.290 nan 0.000 0.416 134 L N 0.404 121.630 121.223 0.005 0.000 2.046 134 L HA -0.196 4.145 4.340 0.002 0.000 0.208 134 L C 2.601 179.467 176.870 -0.005 0.000 1.077 134 L CA 1.282 56.121 54.840 -0.003 0.000 0.747 134 L CB -0.649 41.405 42.059 -0.008 0.000 0.896 134 L HN 0.334 nan 8.230 nan 0.000 0.432 135 K N 0.743 121.140 120.400 -0.004 0.000 2.280 135 K HA -0.166 4.155 4.320 0.002 0.000 0.202 135 K C 1.668 178.267 176.600 -0.001 0.000 1.047 135 K CA 1.268 57.553 56.287 -0.004 0.000 0.942 135 K CB 0.096 32.593 32.500 -0.004 0.000 0.739 135 K HN 0.192 nan 8.250 nan 0.000 0.457 136 R N 0.274 120.775 120.500 0.001 0.000 2.466 136 R HA 0.177 4.518 4.340 0.002 0.000 0.279 136 R C -0.023 176.280 176.300 0.005 0.000 0.976 136 R CA 0.113 56.215 56.100 0.003 0.000 1.081 136 R CB -0.089 30.213 30.300 0.005 0.000 1.215 136 R HN 0.337 nan 8.270 nan 0.000 0.546 137 N N 0.326 119.027 118.700 0.002 0.000 2.828 137 N HA -0.197 4.545 4.740 0.002 0.000 0.248 137 N C -0.532 174.982 175.510 0.007 0.000 1.044 137 N CA 0.232 53.284 53.050 0.002 0.000 0.851 137 N CB -0.527 37.963 38.487 0.006 0.000 1.136 137 N HN 0.205 nan 8.380 nan 0.000 0.572 138 L N 1.064 122.293 121.223 0.010 0.000 2.464 138 L HA 0.223 4.564 4.340 0.002 0.000 0.264 138 L C 0.847 177.726 176.870 0.015 0.000 1.199 138 L CA -0.182 54.667 54.840 0.016 0.000 0.818 138 L CB 0.887 42.957 42.059 0.018 0.000 1.102 138 L HN -0.190 nan 8.230 nan 0.000 0.473 139 V N 3.005 122.932 119.914 0.022 0.000 2.294 139 V HA 0.238 4.359 4.120 0.002 0.000 0.272 139 V C -2.177 173.939 176.094 0.037 0.000 1.027 139 V CA -1.585 60.729 62.300 0.023 0.000 0.823 139 V CB 1.001 32.838 31.823 0.024 0.000 1.030 139 V HN 0.576 nan 8.190 nan 0.000 0.457 140 P HA 0.224 nan 4.420 nan 0.000 0.276 140 P C -0.684 176.661 177.300 0.074 0.000 1.235 140 P CA -0.044 63.093 63.100 0.062 0.000 0.772 140 P CB 0.975 32.717 31.700 0.070 0.000 0.871 141 V N 5.770 125.739 119.914 0.092 0.000 2.350 141 V HA 0.371 4.492 4.120 0.002 0.000 0.285 141 V C 0.170 176.343 176.094 0.132 0.000 1.014 141 V CA -0.516 61.856 62.300 0.119 0.000 0.831 141 V CB 1.121 33.017 31.823 0.121 0.000 1.000 141 V HN 0.450 nan 8.190 nan 0.000 0.433 142 I N 5.040 125.669 120.570 0.098 0.000 2.493 142 I HA 0.778 4.950 4.170 0.002 0.000 0.298 142 I C -0.325 175.735 176.117 -0.096 0.000 0.998 142 I CA 0.041 61.346 61.300 0.010 0.000 1.137 142 I CB 1.698 39.748 38.000 0.083 0.000 1.310 142 I HN 0.897 nan 8.210 nan 0.000 0.445 143 H N 3.836 122.783 119.070 -0.205 0.000 2.895 143 H HA 0.770 5.328 4.556 0.002 0.000 0.373 143 H C -0.155 175.030 175.328 -0.238 0.000 1.174 143 H CA -0.918 54.855 56.048 -0.458 0.000 1.144 143 H CB 0.701 30.008 29.762 -0.758 0.000 1.793 143 H HN 0.753 nan 8.280 nan 0.000 0.551 144 G N 1.005 109.788 108.800 -0.028 0.000 2.391 144 G HA2 0.321 4.283 3.960 0.002 0.000 0.234 144 G HA3 0.321 4.283 3.960 0.002 0.000 0.234 144 G C -0.682 174.282 174.900 0.107 0.000 1.284 144 G CA 0.475 45.586 45.100 0.017 0.000 0.873 144 G HN 0.787 nan 8.290 nan 0.000 0.549 145 D N -0.116 120.274 120.400 -0.017 0.000 2.665 145 D HA 0.308 4.949 4.640 0.002 0.000 0.287 145 D C -0.798 175.406 176.300 -0.160 0.000 1.266 145 D CA -0.671 53.299 54.000 -0.050 0.000 0.830 145 D CB 1.932 42.680 40.800 -0.088 0.000 1.356 145 D HN 0.259 nan 8.370 nan 0.000 0.437 146 I N 1.709 122.104 120.570 -0.292 0.000 2.474 146 I HA 0.397 4.568 4.170 0.002 0.000 0.287 146 I C -0.343 175.566 176.117 -0.346 0.000 1.048 146 I CA 0.033 61.078 61.300 -0.425 0.000 1.383 146 I CB 0.646 38.193 38.000 -0.754 0.000 1.412 146 I HN 0.217 nan 8.210 nan 0.000 0.531 147 V N 5.841 125.688 119.914 -0.112 0.000 3.078 147 V HA 0.662 4.783 4.120 0.002 0.000 0.311 147 V C -0.270 175.993 176.094 0.283 0.000 1.138 147 V CA -1.019 61.354 62.300 0.121 0.000 1.007 147 V CB 1.465 33.306 31.823 0.030 0.000 1.045 147 V HN 0.722 nan 8.190 nan 0.000 0.432 148 I N 1.394 122.143 120.570 0.298 0.000 2.945 148 I HA 0.724 4.895 4.170 0.002 0.000 0.292 148 I C 0.190 176.324 176.117 0.029 0.000 1.093 148 I CA 0.118 61.453 61.300 0.057 0.000 1.336 148 I CB -0.116 37.832 38.000 -0.087 0.000 1.435 148 I HN 0.960 nan 8.210 nan 0.000 0.593 149 D N 0.879 121.247 120.400 -0.053 0.000 2.616 149 D HA 0.339 4.980 4.640 0.002 0.000 0.260 149 D C -0.361 175.938 176.300 -0.002 0.000 1.158 149 D CA -0.502 53.531 54.000 0.055 0.000 1.085 149 D CB 0.335 41.186 40.800 0.085 0.000 1.222 149 D HN 0.666 nan 8.370 nan 0.000 0.626 150 D N -1.555 118.866 120.400 0.035 0.000 2.491 150 D HA 0.099 4.740 4.640 0.002 0.000 0.228 150 D C -0.160 176.138 176.300 -0.003 0.000 1.183 150 D CA -0.380 53.622 54.000 0.003 0.000 0.827 150 D CB -0.026 40.782 40.800 0.013 0.000 0.989 150 D HN 0.167 nan 8.370 nan 0.000 0.494 151 K N 1.346 121.739 120.400 -0.012 0.000 3.271 151 K HA 0.148 4.469 4.320 0.002 0.000 0.192 151 K C -0.121 176.455 176.600 -0.040 0.000 1.108 151 K CA -0.478 55.803 56.287 -0.010 0.000 0.902 151 K CB 0.300 32.812 32.500 0.019 0.000 0.889 151 K HN -0.031 nan 8.250 nan 0.000 0.520 152 N N -0.272 118.384 118.700 -0.075 0.000 2.690 152 N HA -0.214 4.527 4.740 0.002 0.000 0.249 152 N C 0.477 175.895 175.510 -0.153 0.000 1.125 152 N CA 1.591 54.582 53.050 -0.099 0.000 0.794 152 N CB -0.875 37.589 38.487 -0.039 0.000 1.152 152 N HN 0.601 nan 8.380 nan 0.000 0.571 153 G N -1.529 107.152 108.800 -0.199 0.000 3.264 153 G HA2 0.728 4.690 3.960 0.002 0.000 0.168 153 G HA3 0.728 4.690 3.960 0.002 0.000 0.168 153 G C -1.229 173.383 174.900 -0.481 0.000 1.145 153 G CA -0.489 44.503 45.100 -0.179 0.000 0.855 153 G HN 0.124 nan 8.290 nan 0.000 0.629 154 Y N -1.848 118.532 120.300 0.134 0.000 2.638 154 Y HA 0.791 5.342 4.550 0.002 0.000 0.335 154 Y C -0.139 175.818 175.900 0.096 0.000 1.155 154 Y CA -0.899 57.247 58.100 0.077 0.000 1.046 154 Y CB 2.611 41.021 38.460 -0.084 0.000 1.303 154 Y HN 0.614 nan 8.280 nan 0.000 0.460 155 R N 0.885 121.446 120.500 0.102 0.000 2.668 155 R HA 0.569 4.910 4.340 0.002 0.000 0.272 155 R C -1.999 174.258 176.300 -0.072 0.000 1.019 155 R CA -0.575 55.486 56.100 -0.064 0.000 0.894 155 R CB 1.304 31.167 30.300 -0.727 0.000 1.228 155 R HN 0.606 nan 8.270 nan 0.000 0.460 156 I N 4.621 125.201 120.570 0.017 0.000 2.421 156 I HA 0.183 4.355 4.170 0.002 0.000 0.291 156 I C 0.538 176.617 176.117 -0.063 0.000 1.089 156 I CA -0.094 61.194 61.300 -0.020 0.000 1.354 156 I CB 0.294 38.325 38.000 0.052 0.000 1.413 156 I HN 0.623 nan 8.210 nan 0.000 0.513 157 I N 7.234 127.789 120.570 -0.026 0.000 2.471 157 I HA 0.067 4.238 4.170 0.002 0.000 0.286 157 I C 0.823 176.972 176.117 0.054 0.000 1.079 157 I CA 0.241 61.587 61.300 0.077 0.000 1.398 157 I CB 0.658 38.703 38.000 0.075 0.000 1.403 157 I HN 0.747 nan 8.210 nan 0.000 0.530 158 S N 4.720 120.481 115.700 0.103 0.000 2.767 158 S HA 0.506 4.977 4.470 0.002 0.000 0.300 158 S C 1.096 175.771 174.600 0.126 0.000 1.123 158 S CA -0.163 58.095 58.200 0.097 0.000 0.992 158 S CB 1.333 64.602 63.200 0.116 0.000 1.138 158 S HN 0.750 nan 8.310 nan 0.000 0.550 159 G N 0.424 109.304 108.800 0.133 0.000 2.422 159 G HA2 -0.160 3.801 3.960 0.002 0.000 0.218 159 G HA3 -0.160 3.801 3.960 0.002 0.000 0.218 159 G C 0.881 175.913 174.900 0.220 0.000 1.146 159 G CA 0.892 46.087 45.100 0.160 0.000 0.769 159 G HN 0.758 nan 8.290 nan 0.000 0.547 160 D N 1.064 121.605 120.400 0.234 0.000 2.149 160 D HA -0.091 4.550 4.640 0.002 0.000 0.198 160 D C 2.051 178.576 176.300 0.375 0.000 0.990 160 D CA 1.058 55.252 54.000 0.324 0.000 0.839 160 D CB -0.157 40.815 40.800 0.286 0.000 0.948 160 D HN 0.297 nan 8.370 nan 0.000 0.460 161 D N 0.266 120.835 120.400 0.281 0.000 2.123 161 D HA -0.063 4.578 4.640 0.002 0.000 0.200 161 D C 2.371 178.825 176.300 0.257 0.000 0.976 161 D CA 0.324 54.487 54.000 0.273 0.000 0.831 161 D CB -0.085 40.867 40.800 0.254 0.000 0.974 161 D HN 0.282 nan 8.370 nan 0.000 0.469 162 I N 0.871 121.583 120.570 0.236 0.000 2.252 162 I HA -0.213 3.959 4.170 0.002 0.000 0.245 162 I C 2.495 178.757 176.117 0.241 0.000 1.102 162 I CA 0.591 62.050 61.300 0.265 0.000 1.385 162 I CB -0.018 38.113 38.000 0.219 0.000 1.064 162 I HN -0.148 nan 8.210 nan 0.000 0.414 163 V N 1.191 121.225 119.914 0.201 0.000 2.244 163 V HA -0.138 3.983 4.120 0.002 0.000 0.244 163 V C -0.282 175.870 176.094 0.095 0.000 1.042 163 V CA 1.995 64.375 62.300 0.133 0.000 1.006 163 V CB -1.975 29.937 31.823 0.149 0.000 0.641 163 V HN 0.275 nan 8.190 nan 0.000 0.446 164 P HA -0.221 nan 4.420 nan 0.000 0.214 164 P C 1.665 178.991 177.300 0.045 0.000 1.163 164 P CA 1.705 64.841 63.100 0.059 0.000 0.889 164 P CB -0.232 31.508 31.700 0.066 0.000 0.790 165 Y N 0.265 120.562 120.300 -0.005 0.000 2.139 165 Y HA -0.232 4.320 4.550 0.002 0.000 0.282 165 Y C 2.141 177.957 175.900 -0.140 0.000 1.179 165 Y CA 1.671 59.732 58.100 -0.065 0.000 1.161 165 Y CB -1.038 37.394 38.460 -0.048 0.000 0.970 165 Y HN -0.183 nan 8.280 nan 0.000 0.511 166 L N -1.132 120.031 121.223 -0.100 0.000 2.179 166 L HA -0.068 4.273 4.340 0.002 0.000 0.208 166 L C 2.750 179.498 176.870 -0.203 0.000 1.096 166 L CA 0.700 55.404 54.840 -0.228 0.000 0.779 166 L CB -0.910 41.091 42.059 -0.097 0.000 0.922 166 L HN 0.292 nan 8.230 nan 0.000 0.443 167 A N 0.801 123.545 122.820 -0.126 0.000 1.892 167 A HA -0.308 4.013 4.320 0.002 0.000 0.218 167 A C 2.043 179.543 177.584 -0.139 0.000 1.188 167 A CA 2.578 54.552 52.037 -0.105 0.000 0.631 167 A CB -0.736 18.224 19.000 -0.067 0.000 0.822 167 A HN 0.473 nan 8.150 nan 0.000 0.447 168 N N -0.768 117.821 118.700 -0.186 0.000 2.092 168 N HA -0.136 4.605 4.740 0.002 0.000 0.189 168 N C 1.712 177.066 175.510 -0.260 0.000 1.040 168 N CA 1.696 54.626 53.050 -0.201 0.000 0.845 168 N CB -0.344 38.015 38.487 -0.212 0.000 1.017 168 N HN 0.383 nan 8.380 nan 0.000 0.426 169 E N -0.261 119.681 120.200 -0.430 0.000 2.209 169 E HA -0.039 4.312 4.350 0.002 0.000 0.196 169 E C 1.164 177.612 176.600 -0.254 0.000 0.993 169 E CA 1.018 57.163 56.400 -0.425 0.000 0.819 169 E CB -0.058 29.223 29.700 -0.697 0.000 0.745 169 E HN 0.474 nan 8.360 nan 0.000 0.477 170 L N -0.580 120.517 121.223 -0.210 0.000 2.766 170 L HA 0.209 4.550 4.340 0.002 0.000 0.242 170 L C -0.048 176.762 176.870 -0.100 0.000 1.136 170 L CA -0.260 54.498 54.840 -0.136 0.000 0.933 170 L CB 0.384 42.373 42.059 -0.117 0.000 1.241 170 L HN -0.129 nan 8.230 nan 0.000 0.522 171 K N 1.129 121.466 120.400 -0.104 0.000 3.585 171 K HA -0.123 4.198 4.320 0.002 0.000 0.275 171 K C -0.075 176.489 176.600 -0.060 0.000 1.026 171 K CA 0.703 56.946 56.287 -0.074 0.000 0.800 171 K CB -1.244 31.220 32.500 -0.059 0.000 1.401 171 K HN 0.310 nan 8.250 nan 0.000 0.453 172 A N 0.736 123.518 122.820 -0.063 0.000 2.304 172 A HA 0.333 4.654 4.320 0.002 0.000 0.271 172 A C 1.117 178.682 177.584 -0.031 0.000 1.091 172 A CA -0.193 51.815 52.037 -0.049 0.000 0.812 172 A CB 0.357 19.325 19.000 -0.054 0.000 1.056 172 A HN 0.351 nan 8.150 nan 0.000 0.489 173 D N -0.493 119.896 120.400 -0.020 0.000 2.323 173 D HA 0.128 4.769 4.640 0.002 0.000 0.218 173 D C -0.318 175.993 176.300 0.018 0.000 0.973 173 D CA 0.768 54.768 54.000 -0.000 0.000 0.890 173 D CB 0.297 41.100 40.800 0.005 0.000 1.011 173 D HN 0.277 nan 8.370 nan 0.000 0.499 174 L N 1.267 122.498 121.223 0.014 0.000 2.410 174 L HA 0.366 4.707 4.340 0.002 0.000 0.270 174 L C -1.771 175.106 176.870 0.013 0.000 0.983 174 L CA -0.605 54.264 54.840 0.049 0.000 0.822 174 L CB 2.313 44.413 42.059 0.069 0.000 1.285 174 L HN -0.248 nan 8.230 nan 0.000 0.409 175 I N 6.207 126.789 120.570 0.020 0.000 2.418 175 I HA 0.419 4.590 4.170 0.002 0.000 0.287 175 I C -0.737 175.344 176.117 -0.060 0.000 1.008 175 I CA -0.487 60.748 61.300 -0.108 0.000 1.104 175 I CB 1.604 39.497 38.000 -0.177 0.000 1.264 175 I HN 0.503 nan 8.210 nan 0.000 0.438 176 L N 6.647 127.812 121.223 -0.097 0.000 2.313 176 L HA 0.424 4.765 4.340 0.002 0.000 0.283 176 L C -1.235 175.612 176.870 -0.039 0.000 1.013 176 L CA -0.808 54.114 54.840 0.136 0.000 0.816 176 L CB 1.535 43.731 42.059 0.228 0.000 1.236 176 L HN 0.369 nan 8.230 nan 0.000 0.419 177 Y N 2.132 122.561 120.300 0.214 0.000 2.587 177 Y HA 0.471 5.022 4.550 0.002 0.000 0.328 177 Y C 0.567 176.179 175.900 -0.480 0.000 0.980 177 Y CA -0.682 57.397 58.100 -0.035 0.000 1.272 177 Y CB 1.507 39.967 38.460 0.000 0.000 1.094 177 Y HN 0.593 nan 8.280 nan 0.000 0.503 178 A N 2.845 125.404 122.820 -0.435 0.000 2.354 178 A HA 0.608 4.930 4.320 0.002 0.000 0.281 178 A C 0.536 177.918 177.584 -0.337 0.000 1.174 178 A CA 0.136 51.666 52.037 -0.846 0.000 0.828 178 A CB -0.012 18.763 19.000 -0.375 0.000 1.099 178 A HN 0.688 nan 8.150 nan 0.000 0.516 179 T N -1.395 112.967 114.554 -0.320 0.000 2.693 179 T HA 0.461 4.812 4.350 0.002 0.000 0.278 179 T C -0.129 174.527 174.700 -0.072 0.000 0.994 179 T CA -0.387 61.641 62.100 -0.120 0.000 1.033 179 T CB 1.155 69.973 68.868 -0.084 0.000 1.342 179 T HN 0.309 nan 8.240 nan 0.000 0.538 180 D N 0.291 120.675 120.400 -0.026 0.000 2.340 180 D HA 0.216 4.857 4.640 0.002 0.000 0.220 180 D C 0.855 177.159 176.300 0.007 0.000 1.039 180 D CA 0.451 54.450 54.000 -0.003 0.000 0.866 180 D CB 0.310 41.112 40.800 0.004 0.000 0.913 180 D HN 0.566 nan 8.370 nan 0.000 0.523 181 V N -2.393 117.523 119.914 0.003 0.000 3.074 181 V HA 0.378 4.499 4.120 0.002 0.000 0.314 181 V C 0.598 176.718 176.094 0.042 0.000 1.117 181 V CA -0.852 61.461 62.300 0.023 0.000 1.014 181 V CB 2.119 33.955 31.823 0.022 0.000 1.057 181 V HN -0.340 nan 8.190 nan 0.000 0.438 182 D N 1.117 121.552 120.400 0.058 0.000 2.348 182 D HA 0.364 5.005 4.640 0.002 0.000 0.216 182 D C 0.777 177.140 176.300 0.105 0.000 0.970 182 D CA 1.848 55.900 54.000 0.086 0.000 0.889 182 D CB 0.623 41.467 40.800 0.073 0.000 0.912 182 D HN 1.120 nan 8.370 nan 0.000 0.524 183 G N -1.057 107.793 108.800 0.082 0.000 2.317 183 G HA2 0.153 4.114 3.960 0.002 0.000 0.293 183 G HA3 0.153 4.114 3.960 0.002 0.000 0.293 183 G C -1.426 173.510 174.900 0.060 0.000 1.287 183 G CA -0.792 44.363 45.100 0.091 0.000 0.850 183 G HN -0.083 nan 8.290 nan 0.000 0.515 184 V N 1.108 121.055 119.914 0.054 0.000 2.425 184 V HA 0.249 4.370 4.120 0.002 0.000 0.276 184 V C 0.020 176.136 176.094 0.036 0.000 1.017 184 V CA -0.097 62.228 62.300 0.041 0.000 1.062 184 V CB 0.484 32.328 31.823 0.034 0.000 0.997 184 V HN 0.469 nan 8.190 nan 0.000 0.476 185 L N 7.301 128.554 121.223 0.050 0.000 2.276 185 L HA 0.487 4.828 4.340 0.002 0.000 0.286 185 L C -0.134 176.769 176.870 0.055 0.000 1.061 185 L CA -0.066 54.802 54.840 0.047 0.000 0.807 185 L CB 1.109 43.203 42.059 0.058 0.000 1.177 185 L HN 0.461 nan 8.230 nan 0.000 0.429 186 I N 4.111 124.660 120.570 -0.035 0.000 2.464 186 I HA 0.333 4.504 4.170 0.002 0.000 0.277 186 I C -0.530 175.536 176.117 -0.084 0.000 1.040 186 I CA -0.078 61.109 61.300 -0.188 0.000 1.153 186 I CB 0.695 38.416 38.000 -0.466 0.000 1.274 186 I HN 0.540 nan 8.210 nan 0.000 0.469 187 D N 4.217 124.658 120.400 0.069 0.000 2.832 187 D HA -0.192 4.449 4.640 0.002 0.000 0.235 187 D C 0.127 176.455 176.300 0.046 0.000 1.081 187 D CA 0.266 54.306 54.000 0.067 0.000 0.744 187 D CB -1.007 39.804 40.800 0.019 0.000 1.086 187 D HN 0.816 nan 8.370 nan 0.000 0.438 188 N N 0.409 119.145 118.700 0.060 0.000 2.714 188 N HA -0.253 4.489 4.740 0.002 0.000 0.252 188 N C -1.293 174.235 175.510 0.030 0.000 1.014 188 N CA 1.654 54.731 53.050 0.044 0.000 0.735 188 N CB -0.438 38.072 38.487 0.039 0.000 0.924 188 N HN 0.578 nan 8.380 nan 0.000 0.540 189 K N -0.446 119.968 120.400 0.023 0.000 2.582 189 K HA 0.243 4.564 4.320 0.002 0.000 0.259 189 K C -2.824 173.780 176.600 0.008 0.000 0.973 189 K CA -1.347 54.948 56.287 0.014 0.000 0.880 189 K CB 2.224 34.725 32.500 0.003 0.000 1.310 189 K HN -0.049 nan 8.250 nan 0.000 0.443 190 P HA 0.066 nan 4.420 nan 0.000 0.268 190 P C -0.504 176.801 177.300 0.009 0.000 1.204 190 P CA -0.175 62.941 63.100 0.027 0.000 0.768 190 P CB 0.724 32.455 31.700 0.052 0.000 0.842 191 I N 3.191 123.759 120.570 -0.004 0.000 2.395 191 I HA 0.085 4.256 4.170 0.002 0.000 0.289 191 I C 1.835 177.949 176.117 -0.006 0.000 1.023 191 I CA -0.468 60.819 61.300 -0.022 0.000 1.350 191 I CB 0.929 38.899 38.000 -0.049 0.000 1.409 191 I HN 0.379 nan 8.210 nan 0.000 0.507 192 K N 7.186 127.581 120.400 -0.009 0.000 2.026 192 K HA -0.087 4.234 4.320 0.002 0.000 0.208 192 K C 0.695 177.282 176.600 -0.022 0.000 1.048 192 K CA 1.171 57.458 56.287 0.001 0.000 0.929 192 K CB 0.166 32.664 32.500 -0.003 0.000 0.713 192 K HN 0.636 nan 8.250 nan 0.000 0.439 193 R N 0.145 120.617 120.500 -0.046 0.000 2.686 193 R HA 0.467 4.808 4.340 0.002 0.000 0.283 193 R C -1.546 174.700 176.300 -0.089 0.000 0.978 193 R CA -0.615 55.435 56.100 -0.083 0.000 0.897 193 R CB 1.389 31.635 30.300 -0.090 0.000 1.192 193 R HN 0.147 nan 8.270 nan 0.000 0.457 194 I N 4.081 124.580 120.570 -0.119 0.000 2.478 194 I HA 0.331 4.502 4.170 0.002 0.000 0.287 194 I C -1.199 174.778 176.117 -0.233 0.000 1.042 194 I CA -0.602 60.636 61.300 -0.104 0.000 1.067 194 I CB 1.985 39.971 38.000 -0.025 0.000 1.233 194 I HN 0.771 nan 8.210 nan 0.000 0.431 195 D N 4.124 124.350 120.400 -0.289 0.000 2.812 195 D HA 0.186 4.827 4.640 0.002 0.000 0.318 195 D C 0.153 176.260 176.300 -0.322 0.000 1.234 195 D CA -0.928 52.684 54.000 -0.645 0.000 0.989 195 D CB 0.581 41.085 40.800 -0.494 0.000 1.442 195 D HN 0.426 nan 8.370 nan 0.000 0.537 196 K N -0.917 119.295 120.400 -0.314 0.000 2.585 196 K HA -0.008 4.313 4.320 0.002 0.000 0.194 196 K C -0.039 176.580 176.600 0.031 0.000 1.037 196 K CA 0.797 57.128 56.287 0.073 0.000 0.964 196 K CB -0.475 32.123 32.500 0.165 0.000 0.787 196 K HN 0.121 nan 8.250 nan 0.000 0.488 197 N N 1.012 119.700 118.700 -0.020 0.000 2.177 197 N HA -0.014 4.727 4.740 0.002 0.000 0.218 197 N C -0.233 175.285 175.510 0.013 0.000 1.182 197 N CA 0.104 53.156 53.050 0.004 0.000 0.882 197 N CB 0.714 39.189 38.487 -0.020 0.000 1.052 197 N HN 0.529 nan 8.380 nan 0.000 0.519 198 N N -0.550 118.157 118.700 0.012 0.000 2.039 198 N HA 0.050 4.791 4.740 0.002 0.000 0.228 198 N C 0.787 176.326 175.510 0.048 0.000 1.369 198 N CA -0.253 52.815 53.050 0.029 0.000 0.806 198 N CB -0.133 38.354 38.487 -0.000 0.000 1.190 198 N HN 0.123 nan 8.380 nan 0.000 0.506 199 I N 0.497 121.088 120.570 0.036 0.000 2.110 199 I HA -0.199 3.972 4.170 0.002 0.000 0.236 199 I C 1.542 177.678 176.117 0.032 0.000 1.068 199 I CA 1.271 62.579 61.300 0.014 0.000 1.333 199 I CB -0.169 37.833 38.000 0.002 0.000 1.054 199 I HN -0.149 nan 8.210 nan 0.000 0.402 200 Y N 1.592 121.936 120.300 0.073 0.000 2.096 200 Y HA -0.388 4.163 4.550 0.002 0.000 0.276 200 Y C 2.649 178.585 175.900 0.060 0.000 1.209 200 Y CA 2.220 60.352 58.100 0.054 0.000 1.137 200 Y CB -1.192 37.294 38.460 0.043 0.000 0.956 200 Y HN 0.277 nan 8.280 nan 0.000 0.506 201 K N -0.100 120.428 120.400 0.214 0.000 2.103 201 K HA -0.186 4.135 4.320 0.002 0.000 0.207 201 K C 1.759 178.447 176.600 0.145 0.000 1.048 201 K CA 1.690 58.065 56.287 0.148 0.000 0.930 201 K CB -0.210 32.349 32.500 0.099 0.000 0.716 201 K HN 0.193 nan 8.250 nan 0.000 0.444 202 I N 1.617 122.259 120.570 0.120 0.000 2.277 202 I HA -0.201 3.970 4.170 0.002 0.000 0.243 202 I C 2.325 178.538 176.117 0.161 0.000 1.094 202 I CA 0.972 62.340 61.300 0.113 0.000 1.393 202 I CB -1.134 36.900 38.000 0.057 0.000 1.078 202 I HN 0.213 nan 8.210 nan 0.000 0.417 203 L N 0.814 122.123 121.223 0.142 0.000 2.043 203 L HA -0.282 4.059 4.340 0.002 0.000 0.212 203 L C 2.284 179.241 176.870 0.145 0.000 1.075 203 L CA 1.444 56.370 54.840 0.143 0.000 0.752 203 L CB -0.815 41.339 42.059 0.158 0.000 0.891 203 L HN 0.339 nan 8.230 nan 0.000 0.432 204 N N -0.580 118.214 118.700 0.157 0.000 2.188 204 N HA -0.227 4.515 4.740 0.002 0.000 0.184 204 N C 1.784 177.363 175.510 0.115 0.000 1.018 204 N CA 1.283 54.401 53.050 0.113 0.000 0.858 204 N CB -0.458 38.087 38.487 0.097 0.000 0.989 204 N HN 0.414 nan 8.380 nan 0.000 0.426 205 Y N 1.555 121.881 120.300 0.043 0.000 2.333 205 Y HA -0.024 4.527 4.550 0.002 0.000 0.290 205 Y C 2.039 177.955 175.900 0.027 0.000 1.144 205 Y CA 1.021 59.140 58.100 0.031 0.000 1.228 205 Y CB -0.158 38.320 38.460 0.030 0.000 0.985 205 Y HN -0.035 nan 8.280 nan 0.000 0.542 206 L N -0.821 120.511 121.223 0.182 0.000 2.217 206 L HA -0.146 4.195 4.340 0.002 0.000 0.211 206 L C 2.191 179.052 176.870 -0.014 0.000 1.107 206 L CA 1.137 56.036 54.840 0.099 0.000 0.783 206 L CB -0.375 41.764 42.059 0.133 0.000 0.919 206 L HN 0.121 nan 8.230 nan 0.000 0.442 207 S N -0.308 115.385 115.700 -0.012 0.000 2.561 207 S HA 0.057 4.528 4.470 0.002 0.000 0.225 207 S C 1.088 175.643 174.600 -0.075 0.000 0.977 207 S CA 0.409 58.592 58.200 -0.028 0.000 0.926 207 S CB -0.180 63.019 63.200 -0.001 0.000 0.769 207 S HN 0.495 nan 8.310 nan 0.000 0.533 208 G N 1.286 109.996 108.800 -0.151 0.000 2.525 208 G HA2 0.344 4.305 3.960 0.002 0.000 0.287 208 G HA3 0.344 4.305 3.960 0.002 0.000 0.287 208 G C 0.805 175.591 174.900 -0.191 0.000 1.350 208 G CA 0.118 45.107 45.100 -0.185 0.000 1.039 208 G HN 0.331 nan 8.290 nan 0.000 0.513 209 S N -2.177 113.421 115.700 -0.169 0.000 2.524 209 S HA 0.019 4.490 4.470 0.002 0.000 0.216 209 S C 1.256 175.778 174.600 -0.130 0.000 0.987 209 S CA 0.369 58.496 58.200 -0.120 0.000 0.909 209 S CB -0.185 62.969 63.200 -0.077 0.000 0.781 209 S HN 0.570 nan 8.310 nan 0.000 0.521 210 N N 1.290 119.864 118.700 -0.211 0.000 2.336 210 N HA 0.155 4.896 4.740 0.002 0.000 0.189 210 N C -0.261 175.153 175.510 -0.161 0.000 1.113 210 N CA -0.136 52.821 53.050 -0.155 0.000 0.858 210 N CB 0.384 38.805 38.487 -0.110 0.000 0.970 210 N HN 0.215 nan 8.380 nan 0.000 0.471 211 S N 0.855 116.405 115.700 -0.251 0.000 2.439 211 S HA 0.174 4.645 4.470 0.002 0.000 0.282 211 S C 1.200 175.798 174.600 -0.004 0.000 1.170 211 S CA -0.703 57.428 58.200 -0.115 0.000 1.054 211 S CB 0.279 63.384 63.200 -0.159 0.000 0.956 211 S HN 0.074 nan 8.310 nan 0.000 0.490 212 I N 3.530 124.140 120.570 0.066 0.000 2.361 212 I HA 0.043 4.215 4.170 0.002 0.000 0.251 212 I C 1.011 177.145 176.117 0.029 0.000 1.133 212 I CA 0.642 61.970 61.300 0.046 0.000 1.413 212 I CB -0.603 37.433 38.000 0.059 0.000 1.073 212 I HN 0.529 nan 8.210 nan 0.000 0.424 213 D N 0.534 120.956 120.400 0.037 0.000 2.373 213 D HA 0.317 4.959 4.640 0.002 0.000 0.227 213 D C 0.763 177.068 176.300 0.008 0.000 1.091 213 D CA -0.310 53.702 54.000 0.020 0.000 0.840 213 D CB 1.191 42.006 40.800 0.025 0.000 1.060 213 D HN 0.016 nan 8.370 nan 0.000 0.502 214 V N 1.719 121.629 119.914 -0.006 0.000 3.427 214 V HA 0.180 4.301 4.120 0.002 0.000 0.305 214 V C 1.433 177.518 176.094 -0.015 0.000 1.412 214 V CA 0.624 62.915 62.300 -0.015 0.000 1.086 214 V CB -0.225 31.582 31.823 -0.026 0.000 0.964 214 V HN 0.621 nan 8.190 nan 0.000 0.439 215 T N -1.809 112.738 114.554 -0.012 0.000 3.088 215 T HA 0.228 4.579 4.350 0.002 0.000 0.259 215 T C 1.755 176.448 174.700 -0.011 0.000 1.122 215 T CA 1.222 63.311 62.100 -0.017 0.000 1.095 215 T CB -0.485 68.370 68.868 -0.021 0.000 0.930 215 T HN 1.790 nan 8.240 nan 0.000 0.508 216 G N 0.184 108.985 108.800 0.002 0.000 2.198 216 G HA2 -0.199 3.762 3.960 0.002 0.000 0.260 216 G HA3 -0.199 3.762 3.960 0.002 0.000 0.260 216 G C 0.993 175.912 174.900 0.033 0.000 1.025 216 G CA 0.232 45.344 45.100 0.020 0.000 0.769 216 G HN 0.916 nan 8.290 nan 0.000 0.507 217 G N -0.494 108.316 108.800 0.016 0.000 2.394 217 G HA2 0.019 3.980 3.960 0.002 0.000 0.214 217 G HA3 0.019 3.980 3.960 0.002 0.000 0.214 217 G C 1.839 176.746 174.900 0.012 0.000 1.176 217 G CA 1.596 46.708 45.100 0.019 0.000 0.786 217 G HN 0.371 nan 8.290 nan 0.000 0.533 218 M N 1.003 120.600 119.600 -0.004 0.000 2.073 218 M HA -0.052 4.429 4.480 0.002 0.000 0.258 218 M C 2.402 178.703 176.300 0.002 0.000 1.070 218 M CA 1.327 56.614 55.300 -0.021 0.000 1.103 218 M CB -1.162 31.444 32.600 0.010 0.000 1.321 218 M HN 0.224 nan 8.290 nan 0.000 0.405 219 K N -1.203 119.224 120.400 0.045 0.000 2.074 219 K HA -0.238 4.083 4.320 0.002 0.000 0.209 219 K C 2.061 178.710 176.600 0.081 0.000 1.048 219 K CA 1.763 58.088 56.287 0.063 0.000 0.926 219 K CB -0.647 31.900 32.500 0.079 0.000 0.713 219 K HN 0.261 nan 8.250 nan 0.000 0.444 220 Y N 2.086 122.365 120.300 -0.034 0.000 2.274 220 Y HA -0.174 4.377 4.550 0.002 0.000 0.290 220 Y C 1.754 177.628 175.900 -0.044 0.000 1.145 220 Y CA 1.396 59.479 58.100 -0.028 0.000 1.203 220 Y CB 0.095 38.541 38.460 -0.023 0.000 0.984 220 Y HN -0.064 nan 8.280 nan 0.000 0.533 221 K N -0.178 120.139 120.400 -0.138 0.000 2.044 221 K HA -0.049 4.272 4.320 0.002 0.000 0.204 221 K C 2.080 178.602 176.600 -0.130 0.000 1.049 221 K CA 1.485 57.611 56.287 -0.268 0.000 0.945 221 K CB -0.221 31.970 32.500 -0.516 0.000 0.724 221 K HN 0.274 nan 8.250 nan 0.000 0.440 222 I N 1.485 122.009 120.570 -0.077 0.000 2.194 222 I HA -0.330 3.841 4.170 0.002 0.000 0.246 222 I C 2.029 178.089 176.117 -0.095 0.000 1.093 222 I CA 1.552 62.838 61.300 -0.023 0.000 1.355 222 I CB -0.205 37.796 38.000 0.001 0.000 1.046 222 I HN 0.253 nan 8.210 nan 0.000 0.413 223 E N -0.163 119.948 120.200 -0.147 0.000 2.112 223 E HA -0.166 4.185 4.350 0.002 0.000 0.190 223 E C 2.218 178.677 176.600 -0.235 0.000 0.979 223 E CA 0.912 57.194 56.400 -0.198 0.000 0.814 223 E CB 0.040 29.667 29.700 -0.122 0.000 0.762 223 E HN 0.291 nan 8.360 nan 0.000 0.460 224 M N 0.217 119.655 119.600 -0.269 0.000 2.229 224 M HA -0.094 4.387 4.480 0.002 0.000 0.264 224 M C 2.104 178.328 176.300 -0.127 0.000 1.063 224 M CA 1.275 56.439 55.300 -0.227 0.000 1.114 224 M CB -0.542 31.881 32.600 -0.295 0.000 1.387 224 M HN 0.166 nan 8.290 nan 0.000 0.420 225 I N -0.818 119.706 120.570 -0.077 0.000 2.202 225 I HA -0.301 3.870 4.170 0.002 0.000 0.242 225 I C 2.624 178.696 176.117 -0.075 0.000 1.091 225 I CA 1.173 62.471 61.300 -0.003 0.000 1.368 225 I CB -0.483 37.582 38.000 0.108 0.000 1.058 225 I HN 0.291 nan 8.210 nan 0.000 0.410 226 R N 1.842 122.137 120.500 -0.341 0.000 2.092 226 R HA -0.203 4.139 4.340 0.002 0.000 0.231 226 R C 2.322 178.396 176.300 -0.378 0.000 1.119 226 R CA 1.608 57.241 56.100 -0.778 0.000 0.970 226 R CB -0.194 29.282 30.300 -1.373 0.000 0.864 226 R HN 0.186 nan 8.270 nan 0.000 0.440 227 K N -0.058 120.181 120.400 -0.267 0.000 2.211 227 K HA -0.096 4.226 4.320 0.002 0.000 0.203 227 K C 0.530 177.064 176.600 -0.110 0.000 1.050 227 K CA 1.814 58.000 56.287 -0.167 0.000 0.945 227 K CB 0.071 32.491 32.500 -0.133 0.000 0.732 227 K HN 0.306 nan 8.250 nan 0.000 0.451 228 N N 0.272 118.917 118.700 -0.092 0.000 2.236 228 N HA 0.086 4.827 4.740 0.002 0.000 0.196 228 N C -0.809 174.684 175.510 -0.029 0.000 1.114 228 N CA -0.048 52.966 53.050 -0.059 0.000 0.859 228 N CB 0.586 39.040 38.487 -0.055 0.000 0.982 228 N HN 0.060 nan 8.380 nan 0.000 0.493 229 K N -0.507 119.887 120.400 -0.011 0.000 3.117 229 K HA -0.203 4.119 4.320 0.002 0.000 0.269 229 K C -0.304 176.334 176.600 0.063 0.000 1.098 229 K CA 0.554 56.870 56.287 0.049 0.000 0.785 229 K CB -2.347 30.166 32.500 0.022 0.000 1.242 229 K HN 0.515 nan 8.250 nan 0.000 0.491 230 C N -2.389 116.952 119.300 0.068 0.000 3.798 230 C HA 0.773 5.234 4.460 0.002 0.000 0.303 230 C C 0.127 175.149 174.990 0.054 0.000 3.510 230 C CA -1.082 57.964 59.018 0.047 0.000 1.778 230 C CB 1.283 29.035 27.740 0.018 0.000 3.915 230 C HN 0.463 nan 8.230 nan 0.000 0.510 231 R N -0.307 120.208 120.500 0.024 0.000 2.795 231 R HA 0.651 4.992 4.340 0.002 0.000 0.275 231 R C -0.754 175.542 176.300 -0.006 0.000 0.981 231 R CA 0.319 56.406 56.100 -0.022 0.000 0.917 231 R CB 2.098 32.385 30.300 -0.022 0.000 1.202 231 R HN 1.304 nan 8.270 nan 0.000 0.469 232 G N 1.847 110.587 108.800 -0.101 0.000 2.698 232 G HA2 0.583 4.544 3.960 0.002 0.000 0.293 232 G HA3 0.583 4.544 3.960 0.002 0.000 0.293 232 G C -1.838 172.996 174.900 -0.109 0.000 1.437 232 G CA -0.543 44.575 45.100 0.029 0.000 0.852 232 G HN 0.351 nan 8.290 nan 0.000 0.499 233 F N -0.139 119.915 119.950 0.174 0.000 2.551 233 F HA 0.637 5.165 4.527 0.002 0.000 0.316 233 F C -0.049 175.993 175.800 0.403 0.000 1.089 233 F CA -1.038 57.108 58.000 0.243 0.000 0.915 233 F CB 2.961 42.072 39.000 0.184 0.000 1.186 233 F HN 0.275 nan 8.300 nan 0.000 0.456 234 V N 4.056 124.275 119.914 0.508 0.000 2.444 234 V HA 0.564 4.685 4.120 0.002 0.000 0.294 234 V C -0.819 175.494 176.094 0.364 0.000 1.022 234 V CA -0.730 61.787 62.300 0.362 0.000 0.850 234 V CB 1.187 33.123 31.823 0.189 0.000 0.992 234 V HN 0.622 nan 8.190 nan 0.000 0.426 235 F N 2.090 122.144 119.950 0.173 0.000 2.662 235 F HA 0.628 5.156 4.527 0.002 0.000 0.312 235 F C -0.544 175.313 175.800 0.094 0.000 1.113 235 F CA -1.283 56.791 58.000 0.122 0.000 0.951 235 F CB 1.562 40.626 39.000 0.107 0.000 1.344 235 F HN 0.304 nan 8.300 nan 0.000 0.462 236 N N 0.653 119.484 118.700 0.218 0.000 2.420 236 N HA 0.250 4.992 4.740 0.002 0.000 0.262 236 N C 0.585 176.193 175.510 0.164 0.000 1.144 236 N CA 0.320 53.434 53.050 0.106 0.000 0.952 236 N CB 1.560 40.114 38.487 0.111 0.000 1.081 236 N HN 1.001 nan 8.380 nan 0.000 0.480 237 G N 2.889 111.703 108.800 0.024 0.000 3.141 237 G HA2 -0.041 3.920 3.960 0.002 0.000 0.218 237 G HA3 -0.041 3.920 3.960 0.002 0.000 0.218 237 G C 0.838 175.796 174.900 0.097 0.000 1.170 237 G CA -0.221 44.933 45.100 0.089 0.000 0.769 237 G HN 0.652 nan 8.290 nan 0.000 0.546 238 N N -0.450 118.298 118.700 0.079 0.000 2.280 238 N HA 0.111 4.852 4.740 0.002 0.000 0.192 238 N C 0.708 176.262 175.510 0.073 0.000 1.109 238 N CA -0.096 52.993 53.050 0.066 0.000 0.855 238 N CB 0.426 38.943 38.487 0.049 0.000 0.974 238 N HN 0.236 nan 8.380 nan 0.000 0.482 239 K N 1.345 121.803 120.400 0.096 0.000 2.183 239 K HA 0.511 4.832 4.320 0.002 0.000 0.274 239 K C -0.444 176.200 176.600 0.073 0.000 1.009 239 K CA -0.689 55.646 56.287 0.080 0.000 0.888 239 K CB 1.179 33.730 32.500 0.086 0.000 1.078 239 K HN -0.104 nan 8.250 nan 0.000 0.459 240 A N 4.257 127.107 122.820 0.050 0.000 2.567 240 A HA 0.016 4.337 4.320 0.002 0.000 0.240 240 A C 0.086 177.691 177.584 0.037 0.000 1.053 240 A CA 1.004 53.062 52.037 0.036 0.000 0.755 240 A CB -0.836 18.177 19.000 0.021 0.000 0.978 240 A HN 1.182 nan 8.150 nan 0.000 0.507 241 N N 0.866 119.589 118.700 0.038 0.000 2.900 241 N HA -0.262 4.479 4.740 0.002 0.000 0.240 241 N C 0.903 176.444 175.510 0.051 0.000 0.953 241 N CA 1.378 54.467 53.050 0.064 0.000 0.950 241 N CB -1.313 37.206 38.487 0.053 0.000 1.102 241 N HN 0.870 nan 8.380 nan 0.000 0.593 242 N N 0.478 119.201 118.700 0.038 0.000 2.188 242 N HA -0.034 4.707 4.740 0.002 0.000 0.184 242 N C 1.409 176.819 175.510 -0.168 0.000 1.018 242 N CA 1.086 54.111 53.050 -0.041 0.000 0.858 242 N CB 0.061 38.626 38.487 0.129 0.000 0.989 242 N HN 0.261 nan 8.380 nan 0.000 0.426 243 I N 0.299 120.882 120.570 0.022 0.000 2.286 243 I HA -0.247 3.924 4.170 0.002 0.000 0.245 243 I C 2.167 178.241 176.117 -0.072 0.000 1.104 243 I CA 1.014 62.322 61.300 0.013 0.000 1.397 243 I CB -0.833 37.244 38.000 0.128 0.000 1.072 243 I HN 0.218 nan 8.210 nan 0.000 0.417 244 Y N 2.535 122.761 120.300 -0.123 0.000 2.097 244 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 244 Y C 2.601 178.373 175.900 -0.214 0.000 1.152 244 Y CA 1.845 59.864 58.100 -0.135 0.000 1.136 244 Y CB -0.346 38.047 38.460 -0.113 0.000 0.975 244 Y HN -0.001 nan 8.280 nan 0.000 0.498 245 K N 0.067 120.265 120.400 -0.336 0.000 2.009 245 K HA -0.191 4.130 4.320 0.002 0.000 0.210 245 K C 2.405 178.665 176.600 -0.565 0.000 1.049 245 K CA 1.452 57.456 56.287 -0.472 0.000 0.929 245 K CB -0.623 31.697 32.500 -0.299 0.000 0.714 245 K HN 0.403 nan 8.250 nan 0.000 0.440 246 A N 1.380 123.815 122.820 -0.643 0.000 1.927 246 A HA -0.196 4.125 4.320 0.002 0.000 0.220 246 A C 2.120 179.376 177.584 -0.548 0.000 1.185 246 A CA 1.562 53.114 52.037 -0.808 0.000 0.639 246 A CB -0.769 17.505 19.000 -1.209 0.000 0.820 246 A HN 0.224 nan 8.150 nan 0.000 0.451 247 L N -0.749 120.239 121.223 -0.392 0.000 2.291 247 L HA -0.031 4.310 4.340 0.002 0.000 0.214 247 L C 1.990 178.753 176.870 -0.179 0.000 1.120 247 L CA 0.413 55.116 54.840 -0.228 0.000 0.799 247 L CB -0.169 41.811 42.059 -0.132 0.000 0.925 247 L HN 0.374 nan 8.230 nan 0.000 0.446 248 L N -0.738 120.255 121.223 -0.385 0.000 2.558 248 L HA 0.137 4.478 4.340 0.002 0.000 0.225 248 L C 1.257 177.960 176.870 -0.279 0.000 1.128 248 L CA 0.760 55.380 54.840 -0.367 0.000 0.868 248 L CB -0.291 41.346 42.059 -0.703 0.000 1.006 248 L HN 0.496 nan 8.230 nan 0.000 0.454 249 G N 1.538 110.119 108.800 -0.365 0.000 2.131 249 G HA2 -0.225 3.736 3.960 0.002 0.000 0.201 249 G HA3 -0.225 3.736 3.960 0.002 0.000 0.201 249 G C 0.304 174.929 174.900 -0.459 0.000 1.000 249 G CA 0.286 45.171 45.100 -0.359 0.000 0.680 249 G HN 0.634 nan 8.290 nan 0.000 0.514 250 E N -1.353 118.506 120.200 -0.569 0.000 2.858 250 E HA 0.428 4.780 4.350 0.002 0.000 0.195 250 E C 0.619 176.991 176.600 -0.379 0.000 0.952 250 E CA -0.053 56.117 56.400 -0.384 0.000 1.294 250 E CB 0.519 30.063 29.700 -0.260 0.000 1.048 250 E HN 0.880 nan 8.360 nan 0.000 0.485 251 V N 1.121 120.693 119.914 -0.569 0.000 3.287 251 V HA 0.064 4.185 4.120 0.002 0.000 0.306 251 V C -0.248 175.751 176.094 -0.159 0.000 1.103 251 V CA 0.251 62.319 62.300 -0.387 0.000 1.159 251 V CB 1.303 32.781 31.823 -0.576 0.000 1.036 251 V HN 0.295 nan 8.190 nan 0.000 0.487 252 E N 3.841 124.012 120.200 -0.048 0.000 2.070 252 E HA 0.533 4.884 4.350 0.002 0.000 0.261 252 E C 0.185 176.854 176.600 0.116 0.000 0.926 252 E CA 0.309 56.738 56.400 0.049 0.000 0.760 252 E CB 1.154 30.871 29.700 0.029 0.000 1.133 252 E HN 0.954 nan 8.360 nan 0.000 0.420 253 G N 1.720 110.636 108.800 0.194 0.000 3.341 253 G HA2 0.188 4.149 3.960 0.002 0.000 0.186 253 G HA3 0.188 4.149 3.960 0.002 0.000 0.186 253 G C -0.374 174.632 174.900 0.177 0.000 1.430 253 G CA -0.076 45.149 45.100 0.209 0.000 0.961 253 G HN 0.278 nan 8.290 nan 0.000 0.767 254 T N 1.054 115.725 114.554 0.196 0.000 2.807 254 T HA 0.532 4.884 4.350 0.002 0.000 0.279 254 T C -0.831 173.905 174.700 0.060 0.000 0.993 254 T CA -0.319 61.842 62.100 0.102 0.000 0.970 254 T CB 2.044 70.954 68.868 0.069 0.000 0.950 254 T HN 0.467 nan 8.240 nan 0.000 0.441 255 E N 3.474 123.618 120.200 -0.094 0.000 2.242 255 E HA 0.559 4.910 4.350 0.002 0.000 0.275 255 E C -1.088 175.323 176.600 -0.314 0.000 1.002 255 E CA -0.625 55.501 56.400 -0.457 0.000 0.841 255 E CB 0.841 30.233 29.700 -0.514 0.000 1.109 255 E HN 0.527 nan 8.360 nan 0.000 0.394 256 I N 3.130 123.489 120.570 -0.352 0.000 2.466 256 I HA 0.254 4.425 4.170 0.002 0.000 0.289 256 I C -1.131 174.857 176.117 -0.214 0.000 1.026 256 I CA -0.759 60.438 61.300 -0.171 0.000 1.078 256 I CB 1.985 39.984 38.000 -0.002 0.000 1.249 256 I HN 0.481 nan 8.210 nan 0.000 0.429 257 D N 5.915 126.111 120.400 -0.339 0.000 2.686 257 D HA 0.417 5.058 4.640 0.002 0.000 0.249 257 D C -0.951 174.959 176.300 -0.650 0.000 1.260 257 D CA -0.185 53.596 54.000 -0.366 0.000 0.910 257 D CB 1.098 41.707 40.800 -0.318 0.000 1.323 257 D HN 0.281 nan 8.370 nan 0.000 0.561 258 F N 1.333 121.235 119.950 -0.081 0.000 2.777 258 F HA 0.175 4.703 4.527 0.002 0.000 0.361 258 F C 0.656 176.424 175.800 -0.053 0.000 1.254 258 F CA -0.533 57.427 58.000 -0.067 0.000 1.181 258 F CB 0.492 39.449 39.000 -0.072 0.000 1.082 258 F HN 0.130 nan 8.300 nan 0.000 0.510 259 S N -0.223 115.499 115.700 0.036 0.000 2.601 259 S HA 0.634 5.106 4.470 0.002 0.000 0.271 259 S C -0.195 174.409 174.600 0.008 0.000 1.305 259 S CA -0.541 57.673 58.200 0.022 0.000 1.022 259 S CB 1.621 64.821 63.200 -0.000 0.000 0.940 259 S HN 0.233 nan 8.310 nan 0.000 0.525 260 E N 0.000 120.207 120.200 0.012 0.000 2.725 260 E HA 0.000 4.351 4.350 0.002 0.000 0.291 260 E CA 0.000 56.405 56.400 0.008 0.000 0.976 260 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440