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 2fcu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKFALTAEQ RASFEKNGFI GPFDAYSPEE MKETWKRTRL RLLDRSAAAY DATA SEQUENCE QDLDAISGGT NIANYDRHLD DDFLASHICR PEICDRVESI LGPNVLCWRT DATA SEQUENCE EFFPKYPGDE GTDWHQADTF ANASGKPQII WPENEEFGGT ITVWTAFTDA DATA SEQUENCE NIANGCLQFI PGTQNSMNYD ETKRMTYEPD ANNSVVKDGV RRGFFGYDYR DATA SEQUENCE QLQIDENWKP DEASAVPMQM KAGQFIIFWS TLMHASYPHS GESQEMRMGF DATA SEQUENCE ASRYVPSFVH VYPDSDHIEE YGGRISLEKY GAVQVIGDET PEYNRLVTHT DATA SEQUENCE TRGKKFEAV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.557 174.600 -0.071 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3 K N 2.280 122.637 120.400 -0.072 0.000 2.414 3 K HA 0.233 4.540 4.320 -0.022 0.000 0.272 3 K C 1.112 177.628 176.600 -0.141 0.000 0.993 3 K CA -0.091 56.144 56.287 -0.088 0.000 0.964 3 K CB 0.571 33.034 32.500 -0.062 0.000 0.925 3 K HN 0.196 nan 8.250 nan 0.000 0.487 4 K N 1.625 121.889 120.400 -0.228 0.000 2.059 4 K HA -0.180 4.127 4.320 -0.022 0.000 0.212 4 K C 0.565 176.830 176.600 -0.559 0.000 1.050 4 K CA 1.785 57.793 56.287 -0.464 0.000 0.927 4 K CB -0.006 32.062 32.500 -0.721 0.000 0.714 4 K HN 0.482 nan 8.250 nan 0.000 0.447 5 F N 0.680 120.577 119.950 -0.088 0.000 2.750 5 F HA 0.342 4.856 4.527 -0.022 0.000 0.297 5 F C 0.437 176.139 175.800 -0.163 0.000 1.138 5 F CA -0.790 57.137 58.000 -0.120 0.000 1.346 5 F CB 0.390 39.313 39.000 -0.128 0.000 0.965 5 F HN -0.020 nan 8.300 nan 0.000 0.514 6 A N 0.965 123.766 122.820 -0.033 0.000 2.466 6 A HA 0.318 4.625 4.320 -0.022 0.000 0.238 6 A C 0.307 177.843 177.584 -0.080 0.000 1.074 6 A CA -0.369 51.627 52.037 -0.068 0.000 0.774 6 A CB 0.213 19.174 19.000 -0.065 0.000 1.015 6 A HN 0.375 nan 8.150 nan 0.000 0.498 7 L N 1.949 123.110 121.223 -0.103 0.000 2.490 7 L HA 0.148 4.474 4.340 -0.022 0.000 0.274 7 L C 1.501 178.359 176.870 -0.019 0.000 1.201 7 L CA -0.144 54.655 54.840 -0.068 0.000 0.869 7 L CB 0.207 42.225 42.059 -0.068 0.000 1.123 7 L HN 0.978 nan 8.230 nan 0.000 0.484 8 T N -0.052 114.511 114.554 0.016 0.000 2.802 8 T HA 0.179 4.516 4.350 -0.022 0.000 0.305 8 T C 1.276 175.994 174.700 0.029 0.000 1.053 8 T CA -0.158 61.956 62.100 0.023 0.000 1.058 8 T CB 1.180 70.072 68.868 0.040 0.000 0.988 8 T HN 0.666 nan 8.240 nan 0.000 0.539 9 A N 0.853 123.688 122.820 0.025 0.000 1.940 9 A HA -0.079 4.227 4.320 -0.022 0.000 0.219 9 A C 2.220 179.829 177.584 0.042 0.000 1.176 9 A CA 1.822 53.877 52.037 0.030 0.000 0.631 9 A CB -1.024 17.990 19.000 0.024 0.000 0.814 9 A HN 0.930 nan 8.150 nan 0.000 0.446 10 E N -0.158 120.067 120.200 0.042 0.000 2.106 10 E HA -0.153 4.184 4.350 -0.022 0.000 0.192 10 E C 2.224 178.862 176.600 0.063 0.000 0.984 10 E CA 1.429 57.856 56.400 0.045 0.000 0.806 10 E CB -0.259 29.466 29.700 0.040 0.000 0.750 10 E HN 0.759 nan 8.360 nan 0.000 0.458 11 Q N -0.091 119.758 119.800 0.082 0.000 2.079 11 Q HA -0.139 4.188 4.340 -0.022 0.000 0.200 11 Q C 2.219 178.300 176.000 0.136 0.000 0.974 11 Q CA 1.258 57.134 55.803 0.122 0.000 0.840 11 Q CB -0.090 28.748 28.738 0.167 0.000 0.898 11 Q HN -0.006 nan 8.270 nan 0.000 0.430 12 R N 0.962 121.523 120.500 0.102 0.000 2.091 12 R HA -0.137 4.190 4.340 -0.022 0.000 0.238 12 R C 1.965 178.357 176.300 0.154 0.000 1.136 12 R CA 1.662 57.836 56.100 0.124 0.000 0.959 12 R CB -0.637 29.705 30.300 0.070 0.000 0.856 12 R HN 0.262 nan 8.270 nan 0.000 0.437 13 A N -0.832 122.045 122.820 0.095 0.000 1.902 13 A HA -0.147 4.159 4.320 -0.022 0.000 0.217 13 A C 2.290 179.900 177.584 0.044 0.000 1.181 13 A CA 1.902 53.979 52.037 0.066 0.000 0.623 13 A CB -1.035 17.990 19.000 0.041 0.000 0.818 13 A HN 0.463 nan 8.150 nan 0.000 0.443 14 S N -1.546 114.179 115.700 0.042 0.000 2.368 14 S HA -0.156 4.301 4.470 -0.022 0.000 0.225 14 S C 1.759 176.324 174.600 -0.060 0.000 1.030 14 S CA 1.530 59.717 58.200 -0.021 0.000 0.999 14 S CB -0.542 62.649 63.200 -0.016 0.000 0.844 14 S HN 0.570 nan 8.310 nan 0.000 0.459 15 F N 2.432 122.340 119.950 -0.071 0.000 2.126 15 F HA -0.104 4.410 4.527 -0.022 0.000 0.299 15 F C 2.238 178.032 175.800 -0.010 0.000 1.096 15 F CA 2.234 60.198 58.000 -0.060 0.000 1.255 15 F CB -0.629 38.372 39.000 0.003 0.000 0.997 15 F HN 0.254 nan 8.300 nan 0.000 0.479 16 E N 0.455 120.653 120.200 -0.003 0.000 2.110 16 E HA -0.227 4.110 4.350 -0.022 0.000 0.193 16 E C 2.070 178.591 176.600 -0.132 0.000 0.988 16 E CA 1.477 57.851 56.400 -0.043 0.000 0.804 16 E CB -0.176 29.566 29.700 0.070 0.000 0.745 16 E HN 0.299 nan 8.360 nan 0.000 0.458 17 K N 0.156 120.478 120.400 -0.131 0.000 2.005 17 K HA 0.014 4.321 4.320 -0.022 0.000 0.206 17 K C 1.643 178.130 176.600 -0.188 0.000 1.044 17 K CA 1.628 57.839 56.287 -0.125 0.000 0.942 17 K CB -0.252 32.191 32.500 -0.095 0.000 0.727 17 K HN 0.035 nan 8.250 nan 0.000 0.439 18 N N -0.698 117.815 118.700 -0.312 0.000 2.333 18 N HA 0.045 4.772 4.740 -0.022 0.000 0.178 18 N C 0.802 176.084 175.510 -0.381 0.000 1.018 18 N CA 1.300 54.091 53.050 -0.432 0.000 0.882 18 N CB 0.424 38.353 38.487 -0.929 0.000 0.984 18 N HN 0.491 nan 8.380 nan 0.000 0.434 19 G N -0.048 108.452 108.800 -0.500 0.000 2.176 19 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.253 19 G HA3 -0.230 3.717 3.960 -0.022 0.000 0.253 19 G C -0.021 174.703 174.900 -0.292 0.000 0.979 19 G CA 0.595 45.452 45.100 -0.405 0.000 0.641 19 G HN 0.448 nan 8.290 nan 0.000 0.530 20 F N -1.786 117.999 119.950 -0.275 0.000 2.645 20 F HA 0.893 5.406 4.527 -0.022 0.000 0.310 20 F C -0.990 174.964 175.800 0.255 0.000 1.102 20 F CA -2.254 55.760 58.000 0.024 0.000 0.952 20 F CB 1.401 40.178 39.000 -0.372 0.000 1.326 20 F HN 0.292 nan 8.300 nan 0.000 0.456 21 I N 1.134 122.035 120.570 0.553 0.000 2.787 21 I HA 0.820 4.977 4.170 -0.022 0.000 0.294 21 I C -0.250 176.021 176.117 0.256 0.000 1.365 21 I CA 0.382 61.906 61.300 0.373 0.000 1.029 21 I CB 1.788 40.044 38.000 0.427 0.000 1.313 21 I HN 1.445 nan 8.210 nan 0.000 0.431 22 G N 5.741 114.433 108.800 -0.179 0.000 2.318 22 G HA2 0.090 4.036 3.960 -0.022 0.000 0.367 22 G HA3 0.090 4.036 3.960 -0.022 0.000 0.367 22 G C -3.150 171.547 174.900 -0.338 0.000 1.260 22 G CA -0.647 43.978 45.100 -0.791 0.000 1.055 22 G HN 0.546 nan 8.290 nan 0.000 0.484 23 P HA 0.665 nan 4.420 nan 0.000 0.274 23 P C -0.748 176.087 177.300 -0.776 0.000 1.237 23 P CA -0.127 62.727 63.100 -0.410 0.000 0.793 23 P CB 0.296 31.907 31.700 -0.148 0.000 0.977 24 F N -0.712 118.925 119.950 -0.523 0.000 2.598 24 F HA 0.347 4.860 4.527 -0.023 0.000 0.327 24 F C 0.357 175.810 175.800 -0.579 0.000 1.057 24 F CA -0.784 56.853 58.000 -0.606 0.000 0.957 24 F CB 1.151 39.632 39.000 -0.866 0.000 1.278 24 F HN 0.084 nan 8.300 nan 0.000 0.484 25 D N 0.679 121.053 120.400 -0.043 0.000 2.249 25 D HA 0.464 5.090 4.640 -0.022 0.000 0.246 25 D C 0.371 176.750 176.300 0.131 0.000 1.114 25 D CA -0.028 54.003 54.000 0.051 0.000 0.854 25 D CB 1.838 42.678 40.800 0.068 0.000 1.132 25 D HN 0.595 nan 8.370 nan 0.000 0.461 26 A N 2.625 125.560 122.820 0.191 0.000 1.973 26 A HA 0.151 4.458 4.320 -0.022 0.000 0.210 26 A C -0.222 177.002 177.584 -0.601 0.000 1.200 26 A CA 0.799 52.714 52.037 -0.205 0.000 0.707 26 A CB 0.074 18.923 19.000 -0.252 0.000 0.862 26 A HN 0.552 nan 8.150 nan 0.000 0.461 27 Y N -0.773 119.647 120.300 0.201 0.000 2.581 27 Y HA 0.497 5.035 4.550 -0.019 0.000 0.345 27 Y C 0.601 176.567 175.900 0.110 0.000 1.036 27 Y CA -0.963 57.220 58.100 0.137 0.000 1.042 27 Y CB 1.119 39.655 38.460 0.127 0.000 1.289 27 Y HN 0.121 nan 8.280 nan 0.000 0.471 28 S N 0.480 116.326 115.700 0.244 0.000 2.584 28 S HA 0.188 4.644 4.470 -0.022 0.000 0.270 28 S C -2.192 172.497 174.600 0.149 0.000 1.346 28 S CA -0.826 57.468 58.200 0.158 0.000 1.018 28 S CB 1.228 64.496 63.200 0.113 0.000 0.899 28 S HN 0.470 nan 8.310 nan 0.000 0.542 29 P HA -0.057 nan 4.420 nan 0.000 0.218 29 P C 0.995 178.331 177.300 0.061 0.000 1.148 29 P CA 1.147 64.303 63.100 0.094 0.000 0.822 29 P CB 0.012 31.760 31.700 0.079 0.000 0.784 30 E N 0.041 120.271 120.200 0.051 0.000 2.051 30 E HA -0.190 4.147 4.350 -0.022 0.000 0.192 30 E C 1.912 178.512 176.600 -0.000 0.000 0.991 30 E CA 1.319 57.734 56.400 0.025 0.000 0.799 30 E CB -0.828 28.887 29.700 0.026 0.000 0.748 30 E HN 0.470 nan 8.360 nan 0.000 0.449 31 E N 0.176 120.384 120.200 0.013 0.000 2.051 31 E HA -0.206 4.131 4.350 -0.022 0.000 0.192 31 E C 2.022 178.534 176.600 -0.147 0.000 0.991 31 E CA 1.271 57.647 56.400 -0.040 0.000 0.799 31 E CB -0.253 29.464 29.700 0.029 0.000 0.748 31 E HN 0.122 nan 8.360 nan 0.000 0.449 32 M N 1.786 121.328 119.600 -0.096 0.000 2.080 32 M HA -0.189 4.278 4.480 -0.022 0.000 0.260 32 M C 2.180 178.395 176.300 -0.141 0.000 1.068 32 M CA 1.734 56.919 55.300 -0.193 0.000 1.109 32 M CB -0.071 32.522 32.600 -0.012 0.000 1.342 32 M HN -0.075 nan 8.290 nan 0.000 0.405 33 K N -0.654 119.723 120.400 -0.039 0.000 2.032 33 K HA -0.260 4.046 4.320 -0.022 0.000 0.209 33 K C 2.008 178.578 176.600 -0.050 0.000 1.048 33 K CA 1.975 58.267 56.287 0.009 0.000 0.927 33 K CB -0.245 32.269 32.500 0.023 0.000 0.712 33 K HN 0.334 nan 8.250 nan 0.000 0.441 34 E N 0.058 120.196 120.200 -0.103 0.000 2.072 34 E HA -0.113 4.224 4.350 -0.022 0.000 0.191 34 E C 1.714 178.177 176.600 -0.229 0.000 0.985 34 E CA 1.980 58.295 56.400 -0.142 0.000 0.801 34 E CB -0.381 29.244 29.700 -0.124 0.000 0.750 34 E HN 0.294 nan 8.360 nan 0.000 0.452 35 T N 0.275 114.626 114.554 -0.338 0.000 2.746 35 T HA -0.144 4.193 4.350 -0.022 0.000 0.267 35 T C 1.371 175.789 174.700 -0.471 0.000 1.039 35 T CA 1.227 62.992 62.100 -0.559 0.000 1.142 35 T CB -0.527 67.740 68.868 -1.002 0.000 0.866 35 T HN 0.447 nan 8.240 nan 0.000 0.444 36 W N 2.162 123.137 121.300 -0.542 0.000 2.388 36 W HA -0.080 4.572 4.660 -0.013 0.000 0.294 36 W C 2.209 178.594 176.519 -0.224 0.000 1.212 36 W CA 0.950 58.058 57.345 -0.395 0.000 1.271 36 W CB -0.149 29.140 29.460 -0.286 0.000 1.126 36 W HN 0.204 nan 8.180 nan 0.000 0.535 37 K N 0.725 120.901 120.400 -0.374 0.000 2.020 37 K HA -0.258 4.049 4.320 -0.022 0.000 0.212 37 K C 2.259 178.610 176.600 -0.415 0.000 1.050 37 K CA 2.414 58.458 56.287 -0.406 0.000 0.929 37 K CB -0.240 32.125 32.500 -0.226 0.000 0.714 37 K HN 0.079 nan 8.250 nan 0.000 0.443 38 R N -0.669 119.634 120.500 -0.327 0.000 2.075 38 R HA -0.055 4.272 4.340 -0.022 0.000 0.232 38 R C 2.407 178.538 176.300 -0.281 0.000 1.126 38 R CA 1.790 57.731 56.100 -0.265 0.000 0.963 38 R CB -0.420 29.750 30.300 -0.216 0.000 0.858 38 R HN 0.241 nan 8.270 nan 0.000 0.435 39 T N 0.775 115.140 114.554 -0.315 0.000 2.777 39 T HA -0.130 4.207 4.350 -0.022 0.000 0.266 39 T C 1.762 176.260 174.700 -0.336 0.000 1.040 39 T CA 1.022 63.003 62.100 -0.198 0.000 1.141 39 T CB -0.141 68.723 68.868 -0.008 0.000 0.868 39 T HN 0.257 nan 8.240 nan 0.000 0.444 40 R N 0.695 120.706 120.500 -0.815 0.000 2.091 40 R HA -0.036 4.291 4.340 -0.022 0.000 0.238 40 R C 2.308 178.338 176.300 -0.450 0.000 1.136 40 R CA 1.198 56.719 56.100 -0.965 0.000 0.959 40 R CB -0.435 28.987 30.300 -1.463 0.000 0.856 40 R HN 0.381 nan 8.270 nan 0.000 0.437 41 L N -0.145 120.857 121.223 -0.368 0.000 2.056 41 L HA -0.118 4.208 4.340 -0.022 0.000 0.207 41 L C 2.858 179.635 176.870 -0.155 0.000 1.078 41 L CA 1.243 55.950 54.840 -0.221 0.000 0.749 41 L CB -0.436 41.508 42.059 -0.191 0.000 0.901 41 L HN 0.223 nan 8.230 nan 0.000 0.433 42 R N 0.264 120.677 120.500 -0.145 0.000 2.091 42 R HA -0.159 4.167 4.340 -0.022 0.000 0.238 42 R C 2.251 178.516 176.300 -0.058 0.000 1.136 42 R CA 1.341 57.391 56.100 -0.083 0.000 0.959 42 R CB -0.243 30.023 30.300 -0.057 0.000 0.856 42 R HN 0.310 nan 8.270 nan 0.000 0.437 43 L N 0.651 121.833 121.223 -0.070 0.000 2.362 43 L HA -0.130 4.196 4.340 -0.022 0.000 0.219 43 L C 1.990 178.835 176.870 -0.041 0.000 1.134 43 L CA 0.522 55.340 54.840 -0.037 0.000 0.807 43 L CB -0.200 41.822 42.059 -0.062 0.000 0.927 43 L HN 0.262 nan 8.230 nan 0.000 0.447 44 L N -0.631 120.555 121.223 -0.062 0.000 2.191 44 L HA -0.138 4.188 4.340 -0.022 0.000 0.212 44 L C 0.849 177.704 176.870 -0.026 0.000 1.103 44 L CA 0.532 55.346 54.840 -0.044 0.000 0.769 44 L CB -0.392 41.634 42.059 -0.056 0.000 0.908 44 L HN 0.216 nan 8.230 nan 0.000 0.438 45 D N 0.450 120.834 120.400 -0.026 0.000 2.365 45 D HA 0.051 4.678 4.640 -0.022 0.000 0.237 45 D C 0.754 177.051 176.300 -0.004 0.000 1.190 45 D CA 0.013 54.004 54.000 -0.016 0.000 0.867 45 D CB 0.696 41.483 40.800 -0.021 0.000 1.050 45 D HN 0.019 nan 8.370 nan 0.000 0.491 46 R N 1.936 122.438 120.500 0.003 0.000 2.388 46 R HA 0.034 4.361 4.340 -0.022 0.000 0.247 46 R C 1.781 178.085 176.300 0.007 0.000 0.931 46 R CA 0.147 56.254 56.100 0.012 0.000 1.082 46 R CB 0.172 30.486 30.300 0.024 0.000 1.135 46 R HN 0.427 nan 8.270 nan 0.000 0.525 47 S N 0.253 115.953 115.700 0.000 0.000 2.419 47 S HA -0.137 4.319 4.470 -0.022 0.000 0.235 47 S C 1.788 176.386 174.600 -0.005 0.000 1.019 47 S CA 1.152 59.351 58.200 -0.002 0.000 0.982 47 S CB 0.116 63.312 63.200 -0.006 0.000 0.789 47 S HN 0.328 nan 8.310 nan 0.000 0.490 48 A N 0.593 123.408 122.820 -0.009 0.000 2.430 48 A HA 0.784 5.091 4.320 -0.022 0.000 0.243 48 A C 0.941 178.508 177.584 -0.029 0.000 1.254 48 A CA 0.086 52.113 52.037 -0.018 0.000 0.914 48 A CB -0.425 18.563 19.000 -0.020 0.000 0.998 48 A HN 0.736 nan 8.150 nan 0.000 0.515 49 A N -0.326 122.480 122.820 -0.023 0.000 2.498 49 A HA 0.485 4.792 4.320 -0.022 0.000 0.239 49 A C 1.620 179.145 177.584 -0.098 0.000 1.068 49 A CA 0.374 52.380 52.037 -0.051 0.000 0.766 49 A CB 0.079 19.072 19.000 -0.012 0.000 1.003 49 A HN 1.249 nan 8.150 nan 0.000 0.497 50 A N 1.922 124.601 122.820 -0.234 0.000 1.940 50 A HA -0.024 4.282 4.320 -0.022 0.000 0.219 50 A C 0.584 178.052 177.584 -0.192 0.000 1.176 50 A CA 1.137 52.981 52.037 -0.321 0.000 0.631 50 A CB -0.516 18.116 19.000 -0.614 0.000 0.814 50 A HN 0.776 nan 8.150 nan 0.000 0.446 51 Y N 0.074 120.404 120.300 0.050 0.000 2.331 51 Y HA 0.484 5.021 4.550 -0.022 0.000 0.338 51 Y C 0.299 176.214 175.900 0.025 0.000 0.976 51 Y CA -1.218 56.903 58.100 0.035 0.000 1.137 51 Y CB 0.966 39.446 38.460 0.033 0.000 1.172 51 Y HN 0.201 nan 8.280 nan 0.000 0.478 52 Q N 1.582 121.483 119.800 0.170 0.000 2.378 52 Q HA 0.215 4.542 4.340 -0.022 0.000 0.276 52 Q C -0.294 175.754 176.000 0.079 0.000 1.083 52 Q CA -0.694 55.166 55.803 0.095 0.000 0.856 52 Q CB 1.468 30.246 28.738 0.066 0.000 1.383 52 Q HN 0.765 nan 8.270 nan 0.000 0.458 53 D N 0.848 121.279 120.400 0.052 0.000 2.708 53 D HA -0.191 4.436 4.640 -0.022 0.000 0.236 53 D C 0.691 177.009 176.300 0.029 0.000 1.146 53 D CA 0.455 54.477 54.000 0.037 0.000 0.662 53 D CB -1.021 39.801 40.800 0.036 0.000 1.059 53 D HN 0.473 nan 8.370 nan 0.000 0.428 54 L N -0.037 121.204 121.223 0.030 0.000 2.465 54 L HA -0.101 4.225 4.340 -0.022 0.000 0.224 54 L C 2.001 178.869 176.870 -0.004 0.000 1.145 54 L CA 0.637 55.482 54.840 0.008 0.000 0.834 54 L CB -0.114 41.953 42.059 0.013 0.000 0.944 54 L HN -0.021 nan 8.230 nan 0.000 0.451 55 D N 0.704 121.107 120.400 0.005 0.000 2.264 55 D HA -0.126 4.501 4.640 -0.022 0.000 0.208 55 D C 2.124 178.423 176.300 -0.001 0.000 0.966 55 D CA 1.221 55.223 54.000 0.003 0.000 0.864 55 D CB 0.256 41.061 40.800 0.008 0.000 0.933 55 D HN 0.338 nan 8.370 nan 0.000 0.499 56 A N 0.434 123.253 122.820 -0.001 0.000 2.119 56 A HA -0.028 4.279 4.320 -0.022 0.000 0.217 56 A C 1.024 178.600 177.584 -0.013 0.000 1.153 56 A CA 0.202 52.237 52.037 -0.004 0.000 0.692 56 A CB -0.197 18.803 19.000 -0.000 0.000 0.799 56 A HN 0.067 nan 8.150 nan 0.000 0.458 57 I N 1.592 122.148 120.570 -0.024 0.000 2.337 57 I HA 0.176 4.333 4.170 -0.022 0.000 0.291 57 I C 0.793 176.887 176.117 -0.038 0.000 1.046 57 I CA 0.189 61.467 61.300 -0.038 0.000 1.324 57 I CB 1.230 39.190 38.000 -0.066 0.000 1.409 57 I HN 0.221 nan 8.210 nan 0.000 0.494 58 S N 4.077 119.759 115.700 -0.030 0.000 2.693 58 S HA 0.930 5.387 4.470 -0.022 0.000 0.276 58 S C 0.529 175.072 174.600 -0.095 0.000 1.192 58 S CA -0.076 58.103 58.200 -0.035 0.000 0.994 58 S CB 1.406 64.603 63.200 -0.005 0.000 1.012 58 S HN 1.288 nan 8.310 nan 0.000 0.550 59 G N 0.164 108.863 108.800 -0.168 0.000 2.593 59 G HA2 0.187 4.133 3.960 -0.022 0.000 0.237 59 G HA3 0.187 4.133 3.960 -0.022 0.000 0.237 59 G C 0.154 174.597 174.900 -0.762 0.000 1.312 59 G CA -0.384 44.369 45.100 -0.579 0.000 0.896 59 G HN 1.697 nan 8.290 nan 0.000 0.574 60 G N -0.961 107.133 108.800 -1.178 0.000 2.372 60 G HA2 0.689 4.636 3.960 -0.022 0.000 0.283 60 G HA3 0.689 4.636 3.960 -0.022 0.000 0.283 60 G C -0.057 174.859 174.900 0.027 0.000 1.177 60 G CA 1.246 46.117 45.100 -0.380 0.000 0.842 60 G HN 1.678 nan 8.290 nan 0.000 0.503 61 T N 0.546 115.091 114.554 -0.014 0.000 3.486 61 T HA 0.148 4.485 4.350 -0.022 0.000 0.375 61 T C -0.196 174.359 174.700 -0.241 0.000 1.459 61 T CA -0.681 61.320 62.100 -0.165 0.000 1.151 61 T CB 1.261 70.016 68.868 -0.188 0.000 1.336 61 T HN 0.387 nan 8.240 nan 0.000 0.477 62 N N 3.272 121.692 118.700 -0.466 0.000 2.268 62 N HA 0.148 4.874 4.740 -0.022 0.000 0.204 62 N C 1.523 176.760 175.510 -0.455 0.000 1.124 62 N CA -0.251 52.530 53.050 -0.449 0.000 0.838 62 N CB -0.176 37.851 38.487 -0.767 0.000 0.994 62 N HN 0.634 nan 8.380 nan 0.000 0.489 63 I N 0.746 120.938 120.570 -0.630 0.000 2.315 63 I HA -0.228 3.929 4.170 -0.022 0.000 0.251 63 I C 1.799 177.752 176.117 -0.273 0.000 1.125 63 I CA 1.105 61.927 61.300 -0.797 0.000 1.392 63 I CB -0.436 37.242 38.000 -0.537 0.000 1.065 63 I HN 0.193 nan 8.210 nan 0.000 0.424 64 A N -0.151 122.604 122.820 -0.109 0.000 2.125 64 A HA -0.138 4.169 4.320 -0.022 0.000 0.219 64 A C 1.848 179.509 177.584 0.128 0.000 1.156 64 A CA 1.601 53.660 52.037 0.037 0.000 0.671 64 A CB -0.714 18.306 19.000 0.033 0.000 0.794 64 A HN 0.571 nan 8.150 nan 0.000 0.459 65 N N -1.163 117.624 118.700 0.143 0.000 2.280 65 N HA 0.089 4.816 4.740 -0.022 0.000 0.192 65 N C -0.851 174.915 175.510 0.427 0.000 1.109 65 N CA 0.114 53.335 53.050 0.285 0.000 0.855 65 N CB 0.086 38.684 38.487 0.185 0.000 0.974 65 N HN 0.383 nan 8.380 nan 0.000 0.482 66 Y N 1.544 121.931 120.300 0.146 0.000 2.319 66 Y HA 0.118 4.655 4.550 -0.023 0.000 0.328 66 Y C 0.809 176.868 175.900 0.266 0.000 1.133 66 Y CA -0.903 57.302 58.100 0.175 0.000 1.265 66 Y CB 0.472 39.066 38.460 0.223 0.000 1.218 66 Y HN 0.020 nan 8.280 nan 0.000 0.508 67 D N 0.759 121.386 120.400 0.377 0.000 2.772 67 D HA -0.196 4.431 4.640 -0.022 0.000 0.233 67 D C 0.996 177.391 176.300 0.158 0.000 1.143 67 D CA 0.382 54.585 54.000 0.338 0.000 0.700 67 D CB -0.400 40.591 40.800 0.319 0.000 1.076 67 D HN 0.512 nan 8.370 nan 0.000 0.430 68 R N 0.222 120.932 120.500 0.350 0.000 2.280 68 R HA -0.074 4.252 4.340 -0.022 0.000 0.207 68 R C 1.967 178.420 176.300 0.255 0.000 1.043 68 R CA 0.924 57.202 56.100 0.298 0.000 1.006 68 R CB -0.679 29.913 30.300 0.488 0.000 0.885 68 R HN 0.678 nan 8.270 nan 0.000 0.467 69 H N -0.128 119.087 119.070 0.242 0.000 2.489 69 H HA -0.022 4.521 4.556 -0.023 0.000 0.293 69 H C 1.670 177.169 175.328 0.286 0.000 1.066 69 H CA 0.756 56.950 56.048 0.243 0.000 1.305 69 H CB -0.551 29.348 29.762 0.228 0.000 1.386 69 H HN 0.163 nan 8.280 nan 0.000 0.551 70 L N 1.319 122.313 121.223 -0.381 0.000 2.376 70 L HA -0.088 4.239 4.340 -0.022 0.000 0.219 70 L C 1.888 178.726 176.870 -0.055 0.000 1.133 70 L CA 1.560 56.290 54.840 -0.183 0.000 0.816 70 L CB -0.132 41.730 42.059 -0.329 0.000 0.933 70 L HN 0.443 nan 8.230 nan 0.000 0.449 71 D N -2.371 118.008 120.400 -0.035 0.000 2.489 71 D HA -0.032 4.595 4.640 -0.022 0.000 0.231 71 D C 0.215 176.519 176.300 0.007 0.000 1.114 71 D CA -0.168 53.819 54.000 -0.022 0.000 0.842 71 D CB 0.343 41.129 40.800 -0.023 0.000 1.133 71 D HN 0.157 nan 8.370 nan 0.000 0.506 72 D N 0.496 120.929 120.400 0.055 0.000 2.193 72 D HA 0.109 4.736 4.640 -0.022 0.000 0.244 72 D C 0.608 176.942 176.300 0.055 0.000 1.064 72 D CA -0.429 53.618 54.000 0.078 0.000 0.845 72 D CB 1.769 42.662 40.800 0.155 0.000 1.148 72 D HN -0.315 nan 8.370 nan 0.000 0.464 73 D N 2.390 122.817 120.400 0.046 0.000 2.104 73 D HA -0.178 4.449 4.640 -0.022 0.000 0.194 73 D C 1.470 177.815 176.300 0.076 0.000 0.994 73 D CA 0.891 54.908 54.000 0.029 0.000 0.830 73 D CB -0.186 40.636 40.800 0.036 0.000 0.959 73 D HN 0.485 nan 8.370 nan 0.000 0.452 74 F N 1.240 121.193 119.950 0.005 0.000 2.113 74 F HA -0.055 4.460 4.527 -0.019 0.000 0.297 74 F C 2.048 177.893 175.800 0.075 0.000 1.103 74 F CA 1.053 59.058 58.000 0.008 0.000 1.248 74 F CB -0.445 38.520 39.000 -0.058 0.000 0.999 74 F HN -0.116 nan 8.300 nan 0.000 0.475 75 L N 0.168 121.278 121.223 -0.190 0.000 2.131 75 L HA -0.174 4.153 4.340 -0.022 0.000 0.210 75 L C 2.783 179.666 176.870 0.022 0.000 1.092 75 L CA 1.055 55.773 54.840 -0.203 0.000 0.759 75 L CB -1.313 40.756 42.059 0.017 0.000 0.903 75 L HN 0.279 nan 8.230 nan 0.000 0.435 76 A N -0.774 122.103 122.820 0.095 0.000 1.933 76 A HA -0.225 4.081 4.320 -0.022 0.000 0.218 76 A C 2.568 180.235 177.584 0.138 0.000 1.175 76 A CA 2.077 54.247 52.037 0.222 0.000 0.628 76 A CB -0.530 18.395 19.000 -0.124 0.000 0.814 76 A HN 0.380 nan 8.150 nan 0.000 0.444 77 S N -1.427 114.262 115.700 -0.018 0.000 2.377 77 S HA -0.183 4.274 4.470 -0.022 0.000 0.223 77 S C 1.998 176.563 174.600 -0.058 0.000 1.030 77 S CA 1.473 59.659 58.200 -0.023 0.000 0.970 77 S CB -0.542 62.656 63.200 -0.003 0.000 0.830 77 S HN 0.782 nan 8.310 nan 0.000 0.473 78 H N 2.325 121.211 119.070 -0.308 0.000 2.319 78 H HA -0.081 4.462 4.556 -0.021 0.000 0.297 78 H C 1.899 177.183 175.328 -0.073 0.000 1.097 78 H CA 2.319 58.225 56.048 -0.237 0.000 1.285 78 H CB -0.625 28.844 29.762 -0.488 0.000 1.368 78 H HN 0.641 nan 8.280 nan 0.000 0.495 79 I N -2.333 118.184 120.570 -0.089 0.000 2.756 79 I HA -0.112 4.044 4.170 -0.022 0.000 0.262 79 I C 1.284 177.349 176.117 -0.087 0.000 1.225 79 I CA 1.086 62.332 61.300 -0.089 0.000 1.472 79 I CB -0.524 37.425 38.000 -0.086 0.000 1.094 79 I HN 0.214 nan 8.210 nan 0.000 0.454 80 C N 1.056 120.298 119.300 -0.096 0.000 2.906 80 C HA 0.299 4.746 4.460 -0.022 0.000 0.274 80 C C 1.253 176.156 174.990 -0.144 0.000 1.257 80 C CA -0.616 58.352 59.018 -0.084 0.000 1.695 80 C CB -1.274 26.459 27.740 -0.012 0.000 1.958 80 C HN 0.308 nan 8.230 nan 0.000 0.619 81 R N 2.450 122.811 120.500 -0.231 0.000 2.502 81 R HA 0.032 4.359 4.340 -0.022 0.000 0.292 81 R C -1.329 174.807 176.300 -0.274 0.000 0.998 81 R CA -0.298 55.649 56.100 -0.255 0.000 1.056 81 R CB 0.277 30.347 30.300 -0.383 0.000 0.939 81 R HN 0.271 nan 8.270 nan 0.000 0.411 82 P HA -0.119 nan 4.420 nan 0.000 0.220 82 P C 0.374 177.540 177.300 -0.223 0.000 1.148 82 P CA 1.141 64.186 63.100 -0.093 0.000 0.803 82 P CB 0.340 32.112 31.700 0.120 0.000 0.782 83 E N -0.268 119.573 120.200 -0.598 0.000 2.118 83 E HA -0.135 4.201 4.350 -0.022 0.000 0.195 83 E C 2.089 178.447 176.600 -0.403 0.000 0.992 83 E CA 1.095 57.004 56.400 -0.819 0.000 0.804 83 E CB -0.775 28.500 29.700 -0.708 0.000 0.741 83 E HN 0.326 nan 8.360 nan 0.000 0.458 84 I N -0.675 119.543 120.570 -0.586 0.000 2.385 84 I HA -0.184 3.973 4.170 -0.022 0.000 0.244 84 I C 1.909 177.715 176.117 -0.518 0.000 1.089 84 I CA 0.395 61.248 61.300 -0.744 0.000 1.410 84 I CB -0.075 37.359 38.000 -0.943 0.000 1.117 84 I HN 0.176 nan 8.210 nan 0.000 0.429 85 C N 0.785 119.826 119.300 -0.431 0.000 2.440 85 C HA -0.120 4.327 4.460 -0.022 0.000 0.278 85 C C 2.354 177.180 174.990 -0.273 0.000 1.295 85 C CA 0.636 59.427 59.018 -0.379 0.000 1.738 85 C CB -0.967 26.610 27.740 -0.271 0.000 1.987 85 C HN 0.506 nan 8.230 nan 0.000 0.492 86 D N 0.534 120.829 120.400 -0.175 0.000 2.178 86 D HA -0.087 4.540 4.640 -0.022 0.000 0.201 86 D C 2.368 178.571 176.300 -0.163 0.000 0.980 86 D CA 1.022 54.958 54.000 -0.107 0.000 0.842 86 D CB -0.357 40.457 40.800 0.024 0.000 0.948 86 D HN 0.531 nan 8.370 nan 0.000 0.472 87 R N 0.166 120.533 120.500 -0.222 0.000 2.073 87 R HA 0.006 4.333 4.340 -0.022 0.000 0.229 87 R C 2.355 178.458 176.300 -0.330 0.000 1.120 87 R CA 0.480 56.414 56.100 -0.277 0.000 0.967 87 R CB -0.302 29.798 30.300 -0.333 0.000 0.862 87 R HN 0.072 nan 8.270 nan 0.000 0.436 88 V N 1.498 121.174 119.914 -0.396 0.000 2.407 88 V HA -0.252 3.854 4.120 -0.022 0.000 0.248 88 V C 2.304 178.199 176.094 -0.331 0.000 1.055 88 V CA 1.965 63.992 62.300 -0.456 0.000 1.049 88 V CB -0.493 30.925 31.823 -0.674 0.000 0.662 88 V HN 0.395 nan 8.190 nan 0.000 0.455 89 E N 0.316 120.357 120.200 -0.266 0.000 2.110 89 E HA -0.212 4.124 4.350 -0.022 0.000 0.193 89 E C 2.270 178.785 176.600 -0.142 0.000 0.988 89 E CA 1.507 57.801 56.400 -0.177 0.000 0.804 89 E CB -0.123 29.492 29.700 -0.142 0.000 0.745 89 E HN 0.588 nan 8.360 nan 0.000 0.458 90 S N 0.024 115.627 115.700 -0.160 0.000 2.419 90 S HA -0.127 4.330 4.470 -0.022 0.000 0.235 90 S C 1.775 176.304 174.600 -0.119 0.000 1.019 90 S CA 1.079 59.204 58.200 -0.126 0.000 0.982 90 S CB -0.098 63.020 63.200 -0.137 0.000 0.789 90 S HN 0.321 nan 8.310 nan 0.000 0.490 91 I N -0.147 120.311 120.570 -0.187 0.000 2.810 91 I HA 0.107 4.264 4.170 -0.022 0.000 0.262 91 I C 1.439 177.527 176.117 -0.049 0.000 1.131 91 I CA 0.791 62.000 61.300 -0.153 0.000 1.453 91 I CB 0.056 37.819 38.000 -0.396 0.000 1.161 91 I HN 0.153 nan 8.210 nan 0.000 0.444 92 L N 0.196 121.364 121.223 -0.091 0.000 2.640 92 L HA 0.398 4.725 4.340 -0.022 0.000 0.230 92 L C 0.959 177.822 176.870 -0.011 0.000 1.123 92 L CA 0.084 54.910 54.840 -0.023 0.000 0.900 92 L CB -0.069 41.939 42.059 -0.085 0.000 1.146 92 L HN 0.428 nan 8.230 nan 0.000 0.484 93 G N 1.199 109.985 108.800 -0.024 0.000 2.627 93 G HA2 -0.199 3.748 3.960 -0.022 0.000 0.214 93 G HA3 -0.199 3.748 3.960 -0.022 0.000 0.214 93 G C -2.280 172.602 174.900 -0.030 0.000 1.331 93 G CA -0.195 44.905 45.100 0.001 0.000 0.891 93 G HN 0.010 nan 8.290 nan 0.000 0.539 94 P HA 0.105 nan 4.420 nan 0.000 0.236 94 P C 0.135 177.412 177.300 -0.038 0.000 1.177 94 P CA 0.818 63.904 63.100 -0.024 0.000 0.773 94 P CB 0.159 31.857 31.700 -0.004 0.000 0.878 95 N N -0.015 118.658 118.700 -0.045 0.000 2.519 95 N HA 0.329 5.055 4.740 -0.022 0.000 0.286 95 N C -1.380 174.056 175.510 -0.123 0.000 1.079 95 N CA -0.295 52.713 53.050 -0.071 0.000 0.878 95 N CB 2.958 41.415 38.487 -0.051 0.000 1.375 95 N HN -0.232 nan 8.380 nan 0.000 0.514 96 V N 2.647 122.491 119.914 -0.116 0.000 2.760 96 V HA 0.521 4.628 4.120 -0.022 0.000 0.309 96 V C -0.302 175.748 176.094 -0.074 0.000 1.077 96 V CA -0.762 61.467 62.300 -0.119 0.000 0.910 96 V CB 2.689 34.450 31.823 -0.103 0.000 1.008 96 V HN 0.399 nan 8.190 nan 0.000 0.424 97 L N 2.906 124.087 121.223 -0.070 0.000 2.325 97 L HA 0.558 4.885 4.340 -0.022 0.000 0.278 97 L C -0.141 176.719 176.870 -0.017 0.000 1.023 97 L CA -0.385 54.424 54.840 -0.052 0.000 0.811 97 L CB 1.760 43.777 42.059 -0.070 0.000 1.249 97 L HN 0.743 nan 8.230 nan 0.000 0.431 98 C N 4.537 123.746 119.300 -0.152 0.000 2.281 98 C HA 0.272 4.719 4.460 -0.022 0.000 0.336 98 C C 1.099 175.924 174.990 -0.275 0.000 1.217 98 C CA -0.595 58.138 59.018 -0.475 0.000 1.730 98 C CB -0.554 26.770 27.740 -0.694 0.000 2.338 98 C HN 1.016 nan 8.230 nan 0.000 0.521 99 W N 5.885 126.976 121.300 -0.348 0.000 3.058 99 W HA 0.351 4.999 4.660 -0.021 0.000 0.306 99 W C 0.316 176.825 176.519 -0.016 0.000 1.188 99 W CA -0.281 57.000 57.345 -0.106 0.000 1.651 99 W CB -0.305 29.056 29.460 -0.165 0.000 1.051 99 W HN 0.634 nan 8.180 nan 0.000 0.592 100 R N 2.039 121.943 120.500 -0.993 0.000 2.594 100 R HA 0.354 4.680 4.340 -0.022 0.000 0.265 100 R C -1.279 174.485 176.300 -0.893 0.000 1.070 100 R CA 0.167 55.670 56.100 -0.995 0.000 0.909 100 R CB 1.184 30.348 30.300 -1.893 0.000 1.243 100 R HN 0.001 nan 8.270 nan 0.000 0.455 101 T N -0.538 113.656 114.554 -0.601 0.000 2.906 101 T HA 0.689 5.025 4.350 -0.022 0.000 0.295 101 T C -0.992 173.384 174.700 -0.539 0.000 1.061 101 T CA -0.775 60.907 62.100 -0.696 0.000 1.000 101 T CB 1.898 70.385 68.868 -0.635 0.000 1.103 101 T HN 0.610 nan 8.240 nan 0.000 0.486 102 E N 1.272 121.042 120.200 -0.716 0.000 2.311 102 E HA 0.454 4.791 4.350 -0.022 0.000 0.281 102 E C -1.615 174.653 176.600 -0.555 0.000 0.905 102 E CA -0.782 55.329 56.400 -0.482 0.000 0.778 102 E CB 1.457 30.867 29.700 -0.483 0.000 1.240 102 E HN 0.595 nan 8.360 nan 0.000 0.410 103 F N 3.136 122.963 119.950 -0.205 0.000 2.399 103 F HA 0.361 4.876 4.527 -0.021 0.000 0.342 103 F C -0.044 175.526 175.800 -0.383 0.000 1.106 103 F CA 0.049 57.969 58.000 -0.132 0.000 1.196 103 F CB 0.646 39.684 39.000 0.063 0.000 1.163 103 F HN 0.388 nan 8.300 nan 0.000 0.547 104 F N 4.232 124.302 119.950 0.200 0.000 2.552 104 F HA 0.318 4.832 4.527 -0.022 0.000 0.369 104 F C -2.304 173.576 175.800 0.134 0.000 1.112 104 F CA -2.315 55.818 58.000 0.221 0.000 1.129 104 F CB 0.753 39.926 39.000 0.288 0.000 1.360 104 F HN 0.169 nan 8.300 nan 0.000 0.473 105 P HA 0.176 nan 4.420 nan 0.000 0.279 105 P C -0.891 176.374 177.300 -0.059 0.000 1.239 105 P CA -0.547 62.532 63.100 -0.035 0.000 0.789 105 P CB 1.425 33.006 31.700 -0.199 0.000 0.933 106 K N 3.554 123.892 120.400 -0.102 0.000 2.483 106 K HA 0.323 4.629 4.320 -0.022 0.000 0.256 106 K C -0.298 176.239 176.600 -0.105 0.000 0.961 106 K CA -0.633 55.648 56.287 -0.010 0.000 0.873 106 K CB 0.969 33.570 32.500 0.168 0.000 1.107 106 K HN 0.451 nan 8.250 nan 0.000 0.432 107 Y N 2.082 122.426 120.300 0.073 0.000 2.300 107 Y HA 0.188 4.724 4.550 -0.024 0.000 0.328 107 Y C -1.684 174.008 175.900 -0.346 0.000 1.270 107 Y CA -2.100 55.970 58.100 -0.051 0.000 1.352 107 Y CB 0.223 38.671 38.460 -0.019 0.000 1.286 107 Y HN 0.382 nan 8.280 nan 0.000 0.536 108 P HA -0.007 nan 4.420 nan 0.000 0.261 108 P C 0.611 177.736 177.300 -0.291 0.000 1.183 108 P CA 1.869 64.512 63.100 -0.762 0.000 0.761 108 P CB 0.248 31.772 31.700 -0.292 0.000 0.785 109 G N 2.160 110.848 108.800 -0.187 0.000 2.199 109 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.254 109 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.254 109 G C 0.056 174.979 174.900 0.038 0.000 0.982 109 G CA -0.254 44.843 45.100 -0.005 0.000 0.632 109 G HN 0.481 nan 8.290 nan 0.000 0.529 110 D N 1.794 122.225 120.400 0.052 0.000 2.423 110 D HA 0.405 5.032 4.640 -0.022 0.000 0.238 110 D C 1.223 177.567 176.300 0.074 0.000 1.142 110 D CA 0.357 54.403 54.000 0.077 0.000 0.884 110 D CB 0.562 41.427 40.800 0.107 0.000 1.199 110 D HN 0.759 nan 8.370 nan 0.000 0.438 111 E N 0.283 120.505 120.200 0.037 0.000 2.436 111 E HA 0.238 4.574 4.350 -0.022 0.000 0.262 111 E C 0.471 177.067 176.600 -0.006 0.000 1.063 111 E CA -0.683 55.726 56.400 0.015 0.000 0.944 111 E CB 0.394 30.091 29.700 -0.004 0.000 0.950 111 E HN 0.334 nan 8.360 nan 0.000 0.444 112 G N 1.563 110.347 108.800 -0.026 0.000 2.544 112 G HA2 0.125 4.071 3.960 -0.022 0.000 0.242 112 G HA3 0.125 4.071 3.960 -0.022 0.000 0.242 112 G C -0.306 174.513 174.900 -0.135 0.000 1.247 112 G CA -0.468 44.578 45.100 -0.090 0.000 0.840 112 G HN 0.529 nan 8.290 nan 0.000 0.578 113 T N 2.052 116.495 114.554 -0.185 0.000 2.870 113 T HA 0.114 4.451 4.350 -0.022 0.000 0.300 113 T C 0.385 174.960 174.700 -0.209 0.000 0.989 113 T CA -0.133 61.864 62.100 -0.171 0.000 1.139 113 T CB 0.669 69.444 68.868 -0.155 0.000 0.920 113 T HN 0.440 nan 8.240 nan 0.000 0.537 114 D N 1.412 121.777 120.400 -0.059 0.000 2.443 114 D HA -0.019 4.607 4.640 -0.022 0.000 0.234 114 D C 0.052 176.245 176.300 -0.178 0.000 1.172 114 D CA 0.074 54.032 54.000 -0.070 0.000 0.878 114 D CB 0.450 41.290 40.800 0.067 0.000 1.204 114 D HN 0.487 nan 8.370 nan 0.000 0.453 115 W N 2.563 123.854 121.300 -0.014 0.000 2.295 115 W HA 0.064 4.711 4.660 -0.021 0.000 0.335 115 W C 1.210 177.592 176.519 -0.229 0.000 1.351 115 W CA 0.322 57.645 57.345 -0.038 0.000 1.273 115 W CB 0.152 29.670 29.460 0.096 0.000 1.214 115 W HN 0.307 nan 8.180 nan 0.000 0.563 116 H N 0.609 119.426 119.070 -0.423 0.000 3.014 116 H HA 0.535 5.077 4.556 -0.022 0.000 0.337 116 H C -1.465 173.571 175.328 -0.485 0.000 1.320 116 H CA -1.372 54.040 56.048 -1.061 0.000 1.128 116 H CB 1.052 29.586 29.762 -2.046 0.000 1.862 116 H HN 0.524 nan 8.280 nan 0.000 0.536 117 Q N 0.540 120.148 119.800 -0.320 0.000 2.389 117 Q HA 0.769 5.096 4.340 -0.022 0.000 0.277 117 Q C -1.362 174.688 176.000 0.084 0.000 1.082 117 Q CA -1.134 54.694 55.803 0.042 0.000 0.810 117 Q CB 3.347 32.242 28.738 0.263 0.000 1.374 117 Q HN 0.843 nan 8.270 nan 0.000 0.422 118 A N 0.906 123.787 122.820 0.103 0.000 2.356 118 A HA 0.541 4.848 4.320 -0.022 0.000 0.310 118 A C -0.748 176.848 177.584 0.020 0.000 1.075 118 A CA -0.342 51.630 52.037 -0.108 0.000 0.746 118 A CB 1.353 19.984 19.000 -0.616 0.000 1.221 118 A HN 0.812 nan 8.150 nan 0.000 0.443 119 D N 0.982 121.407 120.400 0.041 0.000 3.208 119 D HA -0.046 4.581 4.640 -0.022 0.000 0.281 119 D C 1.810 178.298 176.300 0.314 0.000 1.328 119 D CA 1.936 56.045 54.000 0.181 0.000 1.102 119 D CB 0.275 41.130 40.800 0.092 0.000 1.267 119 D HN 0.503 nan 8.370 nan 0.000 0.405 120 T N -2.479 112.209 114.554 0.223 0.000 3.057 120 T HA 0.129 4.466 4.350 -0.022 0.000 0.254 120 T C 0.876 175.812 174.700 0.393 0.000 1.094 120 T CA 0.023 62.282 62.100 0.266 0.000 1.088 120 T CB -0.585 68.375 68.868 0.153 0.000 0.934 120 T HN 0.182 nan 8.240 nan 0.000 0.497 121 F N 1.008 121.063 119.950 0.176 0.000 3.091 121 F HA -0.182 4.332 4.527 -0.022 0.000 0.288 121 F C 1.040 176.939 175.800 0.165 0.000 0.907 121 F CA -0.028 58.101 58.000 0.216 0.000 1.028 121 F CB -2.260 36.912 39.000 0.287 0.000 1.022 121 F HN 0.521 nan 8.300 nan 0.000 0.665 122 A N 1.107 124.054 122.820 0.212 0.000 2.561 122 A HA 0.297 4.604 4.320 -0.022 0.000 0.234 122 A C 0.816 178.504 177.584 0.174 0.000 1.055 122 A CA 0.341 52.476 52.037 0.164 0.000 0.756 122 A CB 0.170 19.235 19.000 0.108 0.000 0.986 122 A HN 0.578 nan 8.150 nan 0.000 0.505 123 N N 1.578 120.379 118.700 0.168 0.000 2.381 123 N HA 0.422 5.149 4.740 -0.022 0.000 0.289 123 N C 1.092 176.698 175.510 0.160 0.000 1.288 123 N CA 0.188 53.337 53.050 0.166 0.000 0.960 123 N CB -0.085 38.501 38.487 0.166 0.000 1.116 123 N HN 0.572 nan 8.380 nan 0.000 0.557 124 A N -0.661 122.264 122.820 0.175 0.000 1.978 124 A HA -0.136 4.171 4.320 -0.022 0.000 0.220 124 A C 1.847 179.511 177.584 0.132 0.000 1.170 124 A CA 2.148 54.335 52.037 0.250 0.000 0.636 124 A CB -1.251 17.909 19.000 0.267 0.000 0.810 124 A HN 0.843 nan 8.150 nan 0.000 0.448 125 S N -2.013 113.742 115.700 0.092 0.000 2.634 125 S HA 0.414 4.870 4.470 -0.022 0.000 0.221 125 S C 1.229 175.860 174.600 0.051 0.000 0.952 125 S CA 0.941 59.173 58.200 0.053 0.000 0.930 125 S CB -0.349 62.875 63.200 0.040 0.000 0.780 125 S HN 1.922 nan 8.310 nan 0.000 0.498 126 G N 1.286 110.128 108.800 0.070 0.000 2.159 126 G HA2 -0.298 3.649 3.960 -0.022 0.000 0.256 126 G HA3 -0.298 3.649 3.960 -0.022 0.000 0.256 126 G C -0.093 174.845 174.900 0.063 0.000 0.977 126 G CA 0.300 45.436 45.100 0.060 0.000 0.652 126 G HN 0.774 nan 8.290 nan 0.000 0.531 127 K N 1.322 121.768 120.400 0.076 0.000 2.276 127 K HA 0.525 4.832 4.320 -0.022 0.000 0.285 127 K C -2.343 174.315 176.600 0.097 0.000 1.062 127 K CA -2.088 54.244 56.287 0.074 0.000 0.918 127 K CB 1.110 33.655 32.500 0.074 0.000 1.055 127 K HN 0.011 nan 8.250 nan 0.000 0.477 128 P HA -0.014 nan 4.420 nan 0.000 0.266 128 P C -0.528 176.816 177.300 0.074 0.000 1.195 128 P CA 0.115 63.271 63.100 0.094 0.000 0.768 128 P CB 0.734 32.475 31.700 0.069 0.000 0.838 129 Q N 1.730 121.571 119.800 0.068 0.000 2.384 129 Q HA 0.171 4.497 4.340 -0.022 0.000 0.207 129 Q C 0.614 176.351 176.000 -0.438 0.000 0.904 129 Q CA 0.461 56.205 55.803 -0.098 0.000 0.933 129 Q CB 0.033 28.775 28.738 0.007 0.000 1.077 129 Q HN 0.540 nan 8.270 nan 0.000 0.522 130 I N -2.254 118.122 120.570 -0.325 0.000 2.582 130 I HA 0.544 4.700 4.170 -0.022 0.000 0.292 130 I C -1.014 175.063 176.117 -0.066 0.000 1.066 130 I CA -1.219 59.846 61.300 -0.392 0.000 1.053 130 I CB 1.990 39.570 38.000 -0.699 0.000 1.241 130 I HN -0.189 nan 8.210 nan 0.000 0.421 131 I N 4.395 124.945 120.570 -0.033 0.000 2.478 131 I HA 0.364 4.521 4.170 -0.022 0.000 0.287 131 I C -0.991 175.234 176.117 0.181 0.000 1.042 131 I CA -0.236 61.127 61.300 0.104 0.000 1.067 131 I CB 1.457 39.459 38.000 0.004 0.000 1.233 131 I HN 0.598 nan 8.210 nan 0.000 0.431 132 W N 6.523 127.898 121.300 0.125 0.000 2.141 132 W HA 0.395 5.042 4.660 -0.022 0.000 0.354 132 W C -1.946 174.688 176.519 0.192 0.000 1.297 132 W CA -1.470 56.011 57.345 0.227 0.000 1.380 132 W CB -0.200 29.408 29.460 0.247 0.000 1.168 132 W HN 0.179 nan 8.180 nan 0.000 0.639 133 P HA -0.095 nan 4.420 nan 0.000 0.261 133 P C 0.513 177.912 177.300 0.165 0.000 1.183 133 P CA 0.550 63.800 63.100 0.250 0.000 0.761 133 P CB 0.361 32.168 31.700 0.177 0.000 0.785 134 E N 3.296 123.548 120.200 0.086 0.000 2.347 134 E HA -0.187 4.150 4.350 -0.022 0.000 0.196 134 E C 0.947 177.543 176.600 -0.005 0.000 1.008 134 E CA 0.556 56.977 56.400 0.036 0.000 0.852 134 E CB -0.441 29.264 29.700 0.008 0.000 0.783 134 E HN 0.410 nan 8.360 nan 0.000 0.505 135 N N 0.669 119.364 118.700 -0.009 0.000 2.515 135 N HA -0.060 4.667 4.740 -0.022 0.000 0.185 135 N C 0.326 175.782 175.510 -0.089 0.000 1.109 135 N CA 0.441 53.466 53.050 -0.041 0.000 0.903 135 N CB 0.157 38.626 38.487 -0.030 0.000 0.969 135 N HN 0.098 nan 8.380 nan 0.000 0.450 136 E N 0.873 121.007 120.200 -0.109 0.000 2.285 136 E HA 0.132 4.469 4.350 -0.022 0.000 0.254 136 E C 0.254 176.639 176.600 -0.358 0.000 1.011 136 E CA -0.328 55.901 56.400 -0.285 0.000 0.873 136 E CB 1.355 30.872 29.700 -0.305 0.000 1.229 136 E HN 0.423 nan 8.360 nan 0.000 0.422 137 E N -0.005 119.799 120.200 -0.659 0.000 2.501 137 E HA 0.169 4.505 4.350 -0.022 0.000 0.201 137 E C -0.094 176.243 176.600 -0.438 0.000 1.016 137 E CA -0.106 56.010 56.400 -0.473 0.000 0.920 137 E CB -0.046 29.418 29.700 -0.395 0.000 1.023 137 E HN 0.166 nan 8.360 nan 0.000 0.474 138 F N 1.110 120.887 119.950 -0.287 0.000 2.370 138 F HA 0.620 5.134 4.527 -0.022 0.000 0.324 138 F C 1.055 176.292 175.800 -0.939 0.000 1.116 138 F CA -0.309 57.291 58.000 -0.667 0.000 1.123 138 F CB 1.430 39.960 39.000 -0.784 0.000 1.238 138 F HN 0.017 nan 8.300 nan 0.000 0.536 139 G N -0.413 107.762 108.800 -1.041 0.000 2.608 139 G HA2 0.543 4.490 3.960 -0.022 0.000 0.291 139 G HA3 0.543 4.490 3.960 -0.022 0.000 0.291 139 G C -0.610 173.998 174.900 -0.486 0.000 1.425 139 G CA -0.200 44.404 45.100 -0.827 0.000 0.787 139 G HN 1.150 nan 8.290 nan 0.000 0.484 140 G N -1.438 107.451 108.800 0.147 0.000 2.642 140 G HA2 0.348 4.295 3.960 -0.022 0.000 0.231 140 G HA3 0.348 4.295 3.960 -0.022 0.000 0.231 140 G C 0.047 175.466 174.900 0.866 0.000 1.338 140 G CA 0.793 46.215 45.100 0.538 0.000 0.883 140 G HN 1.965 nan 8.290 nan 0.000 0.570 141 T N -0.748 114.323 114.554 0.861 0.000 2.903 141 T HA 0.553 4.890 4.350 -0.022 0.000 0.299 141 T C -0.007 174.932 174.700 0.397 0.000 1.093 141 T CA -0.694 61.801 62.100 0.658 0.000 1.002 141 T CB 0.898 70.094 68.868 0.546 0.000 1.127 141 T HN 0.794 nan 8.240 nan 0.000 0.488 142 I N 4.299 124.896 120.570 0.045 0.000 2.436 142 I HA 0.201 4.357 4.170 -0.022 0.000 0.289 142 I C 0.826 176.877 176.117 -0.109 0.000 1.083 142 I CA 0.140 61.284 61.300 -0.260 0.000 1.372 142 I CB 0.620 38.367 38.000 -0.421 0.000 1.408 142 I HN 0.643 nan 8.210 nan 0.000 0.516 143 T N 6.574 120.940 114.554 -0.314 0.000 2.767 143 T HA 0.391 4.728 4.350 -0.022 0.000 0.288 143 T C 0.143 174.628 174.700 -0.357 0.000 0.963 143 T CA -0.364 61.483 62.100 -0.422 0.000 1.019 143 T CB 1.543 69.919 68.868 -0.821 0.000 0.923 143 T HN 0.241 nan 8.240 nan 0.000 0.468 144 V N 4.303 124.170 119.914 -0.078 0.000 2.334 144 V HA 0.337 4.444 4.120 -0.022 0.000 0.281 144 V C -0.756 175.453 176.094 0.192 0.000 1.016 144 V CA -1.069 61.288 62.300 0.095 0.000 0.832 144 V CB 0.886 32.744 31.823 0.058 0.000 0.999 144 V HN 0.920 nan 8.190 nan 0.000 0.439 145 W N 4.856 126.255 121.300 0.166 0.000 2.329 145 W HA 0.569 5.216 4.660 -0.020 0.000 0.312 145 W C 0.108 176.792 176.519 0.275 0.000 1.054 145 W CA -0.160 57.297 57.345 0.187 0.000 1.245 145 W CB 1.426 31.076 29.460 0.316 0.000 1.255 145 W HN 0.516 nan 8.180 nan 0.000 0.436 146 T N 5.099 119.700 114.554 0.078 0.000 2.795 146 T HA 0.506 4.843 4.350 -0.022 0.000 0.282 146 T C 0.030 174.603 174.700 -0.212 0.000 0.980 146 T CA -0.486 61.736 62.100 0.204 0.000 1.012 146 T CB 1.405 70.538 68.868 0.441 0.000 0.936 146 T HN 0.517 nan 8.240 nan 0.000 0.457 147 A N 3.244 126.126 122.820 0.105 0.000 2.437 147 A HA 0.438 4.745 4.320 -0.022 0.000 0.303 147 A C 0.745 178.441 177.584 0.186 0.000 1.324 147 A CA -0.428 51.630 52.037 0.035 0.000 0.983 147 A CB -0.664 18.494 19.000 0.264 0.000 1.142 147 A HN 1.041 nan 8.150 nan 0.000 0.541 148 F N 1.529 121.308 119.950 -0.285 0.000 2.558 148 F HA -0.029 4.485 4.527 -0.020 0.000 0.298 148 F C 1.715 177.342 175.800 -0.289 0.000 1.119 148 F CA 0.785 58.563 58.000 -0.370 0.000 1.451 148 F CB 0.421 38.935 39.000 -0.811 0.000 1.091 148 F HN 0.638 nan 8.300 nan 0.000 0.563 149 T N -3.476 111.072 114.554 -0.009 0.000 2.910 149 T HA 0.265 4.602 4.350 -0.022 0.000 0.287 149 T C -0.598 174.159 174.700 0.096 0.000 1.050 149 T CA -1.129 61.009 62.100 0.063 0.000 1.011 149 T CB 1.833 70.748 68.868 0.079 0.000 1.195 149 T HN -0.299 nan 8.240 nan 0.000 0.540 150 D N 0.995 121.453 120.400 0.097 0.000 2.449 150 D HA 0.436 5.063 4.640 -0.022 0.000 0.236 150 D C -0.206 176.155 176.300 0.101 0.000 1.149 150 D CA 0.420 54.476 54.000 0.093 0.000 0.878 150 D CB 0.544 41.383 40.800 0.065 0.000 1.198 150 D HN 0.913 nan 8.370 nan 0.000 0.446 151 A N 2.703 125.592 122.820 0.115 0.000 2.363 151 A HA 0.418 4.725 4.320 -0.022 0.000 0.296 151 A C -0.183 177.415 177.584 0.023 0.000 1.237 151 A CA -0.891 51.217 52.037 0.119 0.000 0.773 151 A CB 0.457 19.619 19.000 0.269 0.000 1.153 151 A HN 0.617 nan 8.150 nan 0.000 0.473 152 N N 2.004 120.681 118.700 -0.039 0.000 2.469 152 N HA 0.450 5.176 4.740 -0.022 0.000 0.286 152 N C 0.508 175.916 175.510 -0.170 0.000 1.275 152 N CA -0.862 52.131 53.050 -0.095 0.000 0.790 152 N CB 1.384 39.820 38.487 -0.085 0.000 1.446 152 N HN 0.289 nan 8.380 nan 0.000 0.501 153 I N 0.443 120.855 120.570 -0.263 0.000 2.208 153 I HA -0.290 3.866 4.170 -0.022 0.000 0.245 153 I C 2.504 178.416 176.117 -0.343 0.000 1.097 153 I CA 1.897 62.906 61.300 -0.485 0.000 1.363 153 I CB -0.453 37.143 38.000 -0.673 0.000 1.051 153 I HN 0.750 nan 8.210 nan 0.000 0.413 154 A N 1.438 124.111 122.820 -0.245 0.000 2.019 154 A HA -0.189 4.117 4.320 -0.022 0.000 0.219 154 A C 1.693 179.102 177.584 -0.293 0.000 1.164 154 A CA 1.974 53.894 52.037 -0.196 0.000 0.644 154 A CB -0.602 18.315 19.000 -0.137 0.000 0.805 154 A HN 0.656 nan 8.150 nan 0.000 0.449 155 N N -1.598 116.881 118.700 -0.368 0.000 2.234 155 N HA 0.300 5.027 4.740 -0.022 0.000 0.227 155 N C 0.588 175.913 175.510 -0.308 0.000 1.151 155 N CA 0.614 53.234 53.050 -0.717 0.000 0.865 155 N CB -0.123 38.007 38.487 -0.594 0.000 1.066 155 N HN 0.743 nan 8.380 nan 0.000 0.515 156 G N 0.633 109.357 108.800 -0.127 0.000 2.270 156 G HA2 -0.227 3.720 3.960 -0.022 0.000 0.224 156 G HA3 -0.227 3.720 3.960 -0.022 0.000 0.224 156 G C 0.327 175.236 174.900 0.015 0.000 1.079 156 G CA -0.328 44.779 45.100 0.013 0.000 0.807 156 G HN 0.916 nan 8.290 nan 0.000 0.492 157 C N -0.427 118.871 119.300 -0.003 0.000 2.745 157 C HA 0.710 5.157 4.460 -0.022 0.000 0.387 157 C C 1.624 176.481 174.990 -0.222 0.000 1.312 157 C CA -1.288 57.678 59.018 -0.086 0.000 2.204 157 C CB -0.118 27.565 27.740 -0.094 0.000 2.686 157 C HN 0.641 nan 8.230 nan 0.000 0.705 158 L N 2.407 123.292 121.223 -0.562 0.000 2.473 158 L HA 0.324 4.650 4.340 -0.022 0.000 0.268 158 L C 0.606 176.994 176.870 -0.803 0.000 1.215 158 L CA 0.454 54.798 54.840 -0.827 0.000 0.823 158 L CB 0.111 41.422 42.059 -1.245 0.000 1.099 158 L HN 0.919 nan 8.230 nan 0.000 0.483 159 Q N 0.949 120.175 119.800 -0.956 0.000 2.416 159 Q HA 0.643 4.970 4.340 -0.022 0.000 0.281 159 Q C -1.676 173.897 176.000 -0.712 0.000 1.067 159 Q CA -0.776 54.530 55.803 -0.829 0.000 0.809 159 Q CB 2.291 30.637 28.738 -0.653 0.000 1.418 159 Q HN 0.391 nan 8.270 nan 0.000 0.411 160 F N 0.736 120.570 119.950 -0.193 0.000 2.576 160 F HA 0.571 5.085 4.527 -0.022 0.000 0.313 160 F C -0.342 175.508 175.800 0.082 0.000 1.078 160 F CA -1.339 56.601 58.000 -0.101 0.000 0.921 160 F CB 2.118 40.842 39.000 -0.460 0.000 1.232 160 F HN 0.380 nan 8.300 nan 0.000 0.459 161 I N 4.073 124.847 120.570 0.340 0.000 2.306 161 I HA 0.277 4.433 4.170 -0.022 0.000 0.288 161 I C -2.424 173.810 176.117 0.196 0.000 1.036 161 I CA -2.114 59.272 61.300 0.143 0.000 1.221 161 I CB 0.937 38.896 38.000 -0.070 0.000 1.385 161 I HN 0.163 nan 8.210 nan 0.000 0.472 162 P HA 0.053 nan 4.420 nan 0.000 0.266 162 P C 0.862 178.228 177.300 0.109 0.000 1.195 162 P CA 0.503 63.763 63.100 0.266 0.000 0.768 162 P CB 0.629 32.482 31.700 0.254 0.000 0.838 163 G N 2.009 110.842 108.800 0.055 0.000 2.148 163 G HA2 -0.267 3.679 3.960 -0.022 0.000 0.254 163 G HA3 -0.267 3.679 3.960 -0.022 0.000 0.254 163 G C 0.651 175.555 174.900 0.007 0.000 0.981 163 G CA 0.582 45.680 45.100 -0.004 0.000 0.670 163 G HN 0.650 nan 8.290 nan 0.000 0.528 164 T N -1.637 112.942 114.554 0.043 0.000 3.122 164 T HA 0.235 4.572 4.350 -0.022 0.000 0.250 164 T C 1.895 176.619 174.700 0.040 0.000 1.067 164 T CA 1.003 63.133 62.100 0.049 0.000 0.966 164 T CB 0.320 69.242 68.868 0.091 0.000 1.002 164 T HN 0.583 nan 8.240 nan 0.000 0.542 165 Q N 1.538 121.348 119.800 0.017 0.000 2.472 165 Q HA 0.027 4.353 4.340 -0.022 0.000 0.208 165 Q C 0.652 176.590 176.000 -0.103 0.000 0.958 165 Q CA 0.783 56.582 55.803 -0.007 0.000 0.932 165 Q CB -0.464 28.276 28.738 0.003 0.000 1.007 165 Q HN 0.452 nan 8.270 nan 0.000 0.508 166 N N 1.180 119.822 118.700 -0.097 0.000 2.280 166 N HA 0.035 4.762 4.740 -0.022 0.000 0.192 166 N C -0.259 175.189 175.510 -0.104 0.000 1.109 166 N CA 0.588 53.562 53.050 -0.125 0.000 0.855 166 N CB 0.915 39.337 38.487 -0.108 0.000 0.974 166 N HN 0.341 nan 8.380 nan 0.000 0.482 167 S N -0.126 115.526 115.700 -0.080 0.000 2.614 167 S HA 0.443 4.900 4.470 -0.022 0.000 0.275 167 S C -0.570 173.975 174.600 -0.091 0.000 1.161 167 S CA -0.906 57.239 58.200 -0.092 0.000 0.969 167 S CB 1.770 64.914 63.200 -0.094 0.000 1.059 167 S HN -0.176 nan 8.310 nan 0.000 0.482 168 M N 3.655 123.194 119.600 -0.102 0.000 2.211 168 M HA 0.340 4.807 4.480 -0.022 0.000 0.356 168 M C 0.448 176.597 176.300 -0.251 0.000 1.216 168 M CA -0.131 55.114 55.300 -0.091 0.000 1.134 168 M CB 0.513 33.090 32.600 -0.039 0.000 1.564 168 M HN 0.754 nan 8.290 nan 0.000 0.463 169 N N 2.041 120.506 118.700 -0.392 0.000 2.236 169 N HA 0.100 4.827 4.740 -0.022 0.000 0.196 169 N C -0.937 173.987 175.510 -0.977 0.000 1.114 169 N CA 0.370 52.848 53.050 -0.953 0.000 0.859 169 N CB 0.679 38.194 38.487 -1.621 0.000 0.982 169 N HN 0.503 nan 8.380 nan 0.000 0.493 170 Y N -0.087 120.113 120.300 -0.167 0.000 2.536 170 Y HA 0.359 4.896 4.550 -0.022 0.000 0.347 170 Y C -0.338 175.522 175.900 -0.068 0.000 1.000 170 Y CA -1.309 56.750 58.100 -0.067 0.000 1.051 170 Y CB 1.568 40.091 38.460 0.104 0.000 1.259 170 Y HN -0.237 nan 8.280 nan 0.000 0.468 171 D N 1.229 121.679 120.400 0.084 0.000 2.453 171 D HA 0.208 4.835 4.640 -0.022 0.000 0.238 171 D C -0.105 176.200 176.300 0.009 0.000 1.088 171 D CA -0.326 53.688 54.000 0.023 0.000 0.854 171 D CB 1.092 41.886 40.800 -0.011 0.000 1.076 171 D HN 0.720 nan 8.370 nan 0.000 0.533 172 E N 0.970 121.180 120.200 0.017 0.000 2.478 172 E HA -0.087 4.250 4.350 -0.022 0.000 0.198 172 E C 1.544 178.150 176.600 0.010 0.000 1.046 172 E CA 0.842 57.238 56.400 -0.007 0.000 0.870 172 E CB 0.248 29.962 29.700 0.024 0.000 0.818 172 E HN 0.579 nan 8.360 nan 0.000 0.527 173 T N -1.517 113.047 114.554 0.016 0.000 3.088 173 T HA 0.038 4.375 4.350 -0.022 0.000 0.259 173 T C 0.842 175.548 174.700 0.011 0.000 1.122 173 T CA -0.038 62.075 62.100 0.021 0.000 1.095 173 T CB 0.103 68.981 68.868 0.016 0.000 0.930 173 T HN -0.114 nan 8.240 nan 0.000 0.508 174 K N 0.973 121.371 120.400 -0.002 0.000 2.149 174 K HA 0.413 4.720 4.320 -0.022 0.000 0.245 174 K C 0.032 176.636 176.600 0.007 0.000 1.024 174 K CA -0.513 55.771 56.287 -0.005 0.000 0.899 174 K CB 0.514 33.009 32.500 -0.010 0.000 1.038 174 K HN 0.124 nan 8.250 nan 0.000 0.496 175 R N 1.198 121.702 120.500 0.006 0.000 2.494 175 R HA 0.315 4.642 4.340 -0.022 0.000 0.305 175 R C -0.747 175.599 176.300 0.078 0.000 0.959 175 R CA -0.333 55.773 56.100 0.011 0.000 0.864 175 R CB 0.947 31.199 30.300 -0.080 0.000 1.159 175 R HN 0.495 nan 8.270 nan 0.000 0.446 176 M N 2.064 121.791 119.600 0.211 0.000 2.409 176 M HA 0.298 4.764 4.480 -0.022 0.000 0.329 176 M C 0.119 176.682 176.300 0.438 0.000 1.180 176 M CA -0.755 54.732 55.300 0.312 0.000 1.053 176 M CB 2.062 34.877 32.600 0.359 0.000 1.586 176 M HN 0.653 nan 8.290 nan 0.000 0.461 177 T N -1.192 113.592 114.554 0.383 0.000 2.875 177 T HA 0.391 4.727 4.350 -0.022 0.000 0.284 177 T C -1.008 173.927 174.700 0.392 0.000 0.995 177 T CA -0.612 61.692 62.100 0.341 0.000 1.060 177 T CB 0.993 69.970 68.868 0.181 0.000 0.967 177 T HN 0.513 nan 8.240 nan 0.000 0.476 178 Y N 1.835 122.221 120.300 0.143 0.000 2.341 178 Y HA 0.422 4.959 4.550 -0.023 0.000 0.340 178 Y C -0.367 175.477 175.900 -0.093 0.000 0.997 178 Y CA -1.317 56.684 58.100 -0.164 0.000 1.149 178 Y CB 0.846 39.213 38.460 -0.156 0.000 1.171 178 Y HN 0.779 nan 8.280 nan 0.000 0.494 179 E N 8.275 128.089 120.200 -0.642 0.000 2.121 179 E HA 0.234 4.570 4.350 -0.022 0.000 0.255 179 E C -2.040 174.105 176.600 -0.757 0.000 0.906 179 E CA -1.884 54.206 56.400 -0.516 0.000 0.745 179 E CB 0.865 30.428 29.700 -0.228 0.000 1.155 179 E HN 0.505 nan 8.360 nan 0.000 0.424 180 P HA -0.151 nan 4.420 nan 0.000 0.221 180 P C -0.190 176.976 177.300 -0.223 0.000 1.145 180 P CA 1.096 63.894 63.100 -0.504 0.000 0.795 180 P CB 0.386 31.943 31.700 -0.238 0.000 0.775 181 D N -1.187 119.105 120.400 -0.181 0.000 2.623 181 D HA 0.259 4.886 4.640 -0.022 0.000 0.252 181 D C 1.368 177.624 176.300 -0.074 0.000 1.294 181 D CA -0.152 53.791 54.000 -0.095 0.000 0.824 181 D CB 0.534 41.292 40.800 -0.069 0.000 1.070 181 D HN 0.022 nan 8.370 nan 0.000 0.487 182 A N 1.139 123.908 122.820 -0.085 0.000 2.019 182 A HA -0.195 4.112 4.320 -0.022 0.000 0.219 182 A C 1.059 178.628 177.584 -0.025 0.000 1.164 182 A CA 0.909 52.917 52.037 -0.049 0.000 0.644 182 A CB -0.640 18.334 19.000 -0.044 0.000 0.805 182 A HN 0.497 nan 8.150 nan 0.000 0.449 183 N N -0.746 117.939 118.700 -0.024 0.000 2.725 183 N HA -0.213 4.514 4.740 -0.022 0.000 0.249 183 N C -0.419 175.091 175.510 -0.000 0.000 1.103 183 N CA 0.359 53.403 53.050 -0.011 0.000 0.707 183 N CB -1.284 37.197 38.487 -0.011 0.000 1.043 183 N HN 0.626 nan 8.380 nan 0.000 0.553 184 N N -1.777 116.924 118.700 0.002 0.000 2.714 184 N HA -0.198 4.528 4.740 -0.022 0.000 0.250 184 N C 0.555 176.073 175.510 0.013 0.000 1.117 184 N CA 1.481 54.537 53.050 0.010 0.000 0.719 184 N CB -1.298 37.201 38.487 0.019 0.000 1.081 184 N HN 0.758 nan 8.380 nan 0.000 0.557 185 S N -2.607 113.099 115.700 0.010 0.000 2.603 185 S HA 0.211 4.668 4.470 -0.022 0.000 0.232 185 S C 0.401 175.011 174.600 0.018 0.000 1.016 185 S CA -0.297 57.911 58.200 0.013 0.000 0.976 185 S CB 0.820 64.025 63.200 0.008 0.000 0.921 185 S HN 0.036 nan 8.310 nan 0.000 0.516 186 V N 3.232 123.159 119.914 0.021 0.000 2.405 186 V HA 0.302 4.409 4.120 -0.022 0.000 0.264 186 V C -0.036 176.080 176.094 0.036 0.000 1.048 186 V CA -0.411 61.906 62.300 0.029 0.000 0.966 186 V CB 0.810 32.654 31.823 0.036 0.000 1.015 186 V HN 0.353 nan 8.190 nan 0.000 0.477 187 V N 6.708 126.643 119.914 0.034 0.000 2.406 187 V HA 0.338 4.444 4.120 -0.022 0.000 0.272 187 V C 0.249 176.370 176.094 0.045 0.000 1.043 187 V CA -0.591 61.731 62.300 0.037 0.000 0.915 187 V CB 1.036 32.878 31.823 0.031 0.000 0.988 187 V HN 0.810 nan 8.190 nan 0.000 0.466 188 K N 3.768 124.201 120.400 0.055 0.000 2.483 188 K HA 0.340 4.646 4.320 -0.022 0.000 0.256 188 K C -0.549 176.090 176.600 0.066 0.000 0.961 188 K CA -0.690 55.638 56.287 0.068 0.000 0.873 188 K CB 1.210 33.768 32.500 0.096 0.000 1.107 188 K HN 0.666 nan 8.250 nan 0.000 0.432 189 D N 2.486 122.913 120.400 0.045 0.000 2.704 189 D HA -0.212 4.415 4.640 -0.022 0.000 0.232 189 D C 0.832 177.156 176.300 0.039 0.000 1.183 189 D CA 1.801 55.819 54.000 0.031 0.000 0.647 189 D CB -0.663 40.146 40.800 0.016 0.000 1.013 189 D HN 1.142 nan 8.370 nan 0.000 0.415 190 G N -2.064 106.759 108.800 0.037 0.000 2.176 190 G HA2 -0.295 3.652 3.960 -0.022 0.000 0.253 190 G HA3 -0.295 3.652 3.960 -0.022 0.000 0.253 190 G C 0.289 175.218 174.900 0.047 0.000 0.979 190 G CA 0.309 45.432 45.100 0.038 0.000 0.641 190 G HN 0.603 nan 8.290 nan 0.000 0.530 191 V N 0.960 120.905 119.914 0.053 0.000 2.588 191 V HA 0.506 4.613 4.120 -0.022 0.000 0.304 191 V C 0.659 176.776 176.094 0.039 0.000 1.042 191 V CA -1.231 61.099 62.300 0.050 0.000 0.877 191 V CB 1.743 33.596 31.823 0.050 0.000 0.996 191 V HN 0.351 nan 8.190 nan 0.000 0.425 192 R N 4.334 124.854 120.500 0.034 0.000 2.446 192 R HA 0.437 4.763 4.340 -0.022 0.000 0.314 192 R C -0.277 176.030 176.300 0.011 0.000 1.003 192 R CA 0.113 56.229 56.100 0.027 0.000 1.018 192 R CB 0.331 30.649 30.300 0.030 0.000 0.945 192 R HN 0.590 nan 8.270 nan 0.000 0.419 193 R N 0.978 121.487 120.500 0.014 0.000 2.740 193 R HA 0.610 4.937 4.340 -0.022 0.000 0.273 193 R C -0.490 175.828 176.300 0.030 0.000 0.998 193 R CA -0.856 55.243 56.100 -0.002 0.000 0.900 193 R CB 2.631 32.928 30.300 -0.006 0.000 1.223 193 R HN 0.768 nan 8.270 nan 0.000 0.466 194 G N 0.374 109.190 108.800 0.027 0.000 2.619 194 G HA2 0.528 4.475 3.960 -0.022 0.000 0.305 194 G HA3 0.528 4.475 3.960 -0.022 0.000 0.305 194 G C -2.027 172.963 174.900 0.150 0.000 1.330 194 G CA -0.396 44.760 45.100 0.093 0.000 0.789 194 G HN 0.347 nan 8.290 nan 0.000 0.487 195 F N 0.743 120.716 119.950 0.038 0.000 2.708 195 F HA 0.453 4.967 4.527 -0.021 0.000 0.344 195 F C 0.012 176.045 175.800 0.389 0.000 1.447 195 F CA -1.187 56.885 58.000 0.120 0.000 1.140 195 F CB -0.093 39.082 39.000 0.291 0.000 1.657 195 F HN 0.436 nan 8.300 nan 0.000 0.598 196 F N 1.343 121.352 119.950 0.098 0.000 3.074 196 F HA -0.186 4.327 4.527 -0.023 0.000 0.289 196 F C 1.431 177.345 175.800 0.190 0.000 0.863 196 F CA 0.940 59.015 58.000 0.124 0.000 1.121 196 F CB -1.453 37.589 39.000 0.069 0.000 1.169 196 F HN 0.660 nan 8.300 nan 0.000 0.570 197 G N -2.624 106.300 108.800 0.207 0.000 2.213 197 G HA2 -0.310 3.636 3.960 -0.022 0.000 0.226 197 G HA3 -0.310 3.636 3.960 -0.022 0.000 0.226 197 G C 0.059 174.903 174.900 -0.093 0.000 0.992 197 G CA -0.017 45.078 45.100 -0.008 0.000 0.632 197 G HN 0.539 nan 8.290 nan 0.000 0.511 198 Y N 0.300 120.838 120.300 0.396 0.000 2.565 198 Y HA 0.687 5.224 4.550 -0.023 0.000 0.325 198 Y C 0.114 176.205 175.900 0.319 0.000 1.221 198 Y CA -0.547 57.782 58.100 0.381 0.000 1.316 198 Y CB 1.127 39.863 38.460 0.460 0.000 1.404 198 Y HN 0.024 nan 8.280 nan 0.000 0.527 199 D N -0.706 119.954 120.400 0.434 0.000 2.473 199 D HA 0.097 4.723 4.640 -0.022 0.000 0.253 199 D C -0.456 175.974 176.300 0.216 0.000 1.233 199 D CA -0.523 53.649 54.000 0.287 0.000 0.908 199 D CB 0.277 41.203 40.800 0.210 0.000 1.170 199 D HN 0.509 nan 8.370 nan 0.000 0.558 200 Y N 3.218 123.522 120.300 0.007 0.000 2.497 200 Y HA -0.039 4.497 4.550 -0.022 0.000 0.292 200 Y C 1.984 177.922 175.900 0.065 0.000 1.137 200 Y CA 1.229 59.223 58.100 -0.177 0.000 1.285 200 Y CB 0.291 38.428 38.460 -0.538 0.000 0.991 200 Y HN 0.381 nan 8.280 nan 0.000 0.556 201 R N -0.326 120.356 120.500 0.304 0.000 2.127 201 R HA -0.220 4.107 4.340 -0.022 0.000 0.238 201 R C 1.946 178.392 176.300 0.242 0.000 1.134 201 R CA 1.651 57.957 56.100 0.343 0.000 0.975 201 R CB -0.308 30.149 30.300 0.261 0.000 0.865 201 R HN 0.510 nan 8.270 nan 0.000 0.447 202 Q N 0.303 120.194 119.800 0.153 0.000 2.364 202 Q HA -0.072 4.255 4.340 -0.022 0.000 0.209 202 Q C 1.527 177.562 176.000 0.058 0.000 0.977 202 Q CA 0.763 56.627 55.803 0.102 0.000 0.885 202 Q CB 0.103 28.901 28.738 0.100 0.000 0.941 202 Q HN 0.414 nan 8.270 nan 0.000 0.464 203 L N 0.396 121.636 121.223 0.028 0.000 2.592 203 L HA 0.060 4.387 4.340 -0.022 0.000 0.227 203 L C 0.450 177.419 176.870 0.165 0.000 1.127 203 L CA -0.110 54.733 54.840 0.005 0.000 0.884 203 L CB 0.011 41.892 42.059 -0.296 0.000 1.065 203 L HN 0.173 nan 8.230 nan 0.000 0.457 204 Q N 0.395 120.320 119.800 0.209 0.000 2.315 204 Q HA 0.009 4.336 4.340 -0.022 0.000 0.289 204 Q C 1.236 177.194 176.000 -0.070 0.000 1.044 204 Q CA 0.007 55.820 55.803 0.015 0.000 0.920 204 Q CB 1.384 30.179 28.738 0.095 0.000 1.214 204 Q HN 0.305 nan 8.270 nan 0.000 0.392 205 I N 0.538 120.984 120.570 -0.207 0.000 2.226 205 I HA -0.206 3.951 4.170 -0.022 0.000 0.245 205 I C 0.896 176.945 176.117 -0.112 0.000 1.100 205 I CA 1.029 62.230 61.300 -0.165 0.000 1.374 205 I CB 0.059 37.916 38.000 -0.237 0.000 1.057 205 I HN 0.630 nan 8.210 nan 0.000 0.413 206 D N 0.363 120.690 120.400 -0.121 0.000 2.381 206 D HA 0.107 4.734 4.640 -0.022 0.000 0.235 206 D C 0.686 177.029 176.300 0.072 0.000 1.068 206 D CA -0.183 53.807 54.000 -0.016 0.000 0.832 206 D CB 1.363 42.160 40.800 -0.004 0.000 1.101 206 D HN 0.101 nan 8.370 nan 0.000 0.515 207 E N 2.043 122.283 120.200 0.066 0.000 2.209 207 E HA -0.176 4.161 4.350 -0.022 0.000 0.196 207 E C 0.681 177.348 176.600 0.113 0.000 0.993 207 E CA 0.830 57.285 56.400 0.091 0.000 0.819 207 E CB 0.299 30.037 29.700 0.063 0.000 0.745 207 E HN 0.378 nan 8.360 nan 0.000 0.477 208 N N -0.538 118.226 118.700 0.108 0.000 2.373 208 N HA -0.022 4.704 4.740 -0.022 0.000 0.181 208 N C -0.119 175.458 175.510 0.113 0.000 1.082 208 N CA 0.061 53.164 53.050 0.087 0.000 0.885 208 N CB -0.037 38.484 38.487 0.057 0.000 0.977 208 N HN 0.169 nan 8.380 nan 0.000 0.462 209 W N 2.401 123.673 121.300 -0.047 0.000 2.148 209 W HA 0.121 4.768 4.660 -0.022 0.000 0.347 209 W C -0.172 176.309 176.519 -0.063 0.000 1.288 209 W CA 0.250 57.554 57.345 -0.069 0.000 1.252 209 W CB 0.551 29.948 29.460 -0.104 0.000 1.156 209 W HN -0.278 nan 8.180 nan 0.000 0.580 210 K N 5.127 124.882 120.400 -1.076 0.000 2.469 210 K HA 0.347 4.654 4.320 -0.022 0.000 0.254 210 K C -2.440 173.029 176.600 -1.884 0.000 0.939 210 K CA -1.925 53.696 56.287 -1.109 0.000 0.812 210 K CB 1.799 33.971 32.500 -0.546 0.000 1.301 210 K HN 0.140 nan 8.250 nan 0.000 0.433 211 P HA -0.085 nan 4.420 nan 0.000 0.266 211 P C -0.557 176.278 177.300 -0.775 0.000 1.193 211 P CA 0.069 62.525 63.100 -1.074 0.000 0.770 211 P CB 0.385 31.506 31.700 -0.965 0.000 0.836 212 D N 1.929 121.992 120.400 -0.560 0.000 2.671 212 D HA -0.033 4.594 4.640 -0.022 0.000 0.228 212 D C 0.901 176.963 176.300 -0.397 0.000 1.102 212 D CA 0.155 53.926 54.000 -0.382 0.000 1.044 212 D CB -0.275 40.392 40.800 -0.222 0.000 1.113 212 D HN 0.308 nan 8.370 nan 0.000 0.480 213 E N 0.612 120.549 120.200 -0.439 0.000 2.268 213 E HA -0.162 4.175 4.350 -0.022 0.000 0.195 213 E C 1.819 178.336 176.600 -0.138 0.000 0.995 213 E CA 0.700 56.897 56.400 -0.339 0.000 0.836 213 E CB -0.034 29.548 29.700 -0.197 0.000 0.763 213 E HN 0.419 nan 8.360 nan 0.000 0.491 214 A N 1.474 124.217 122.820 -0.128 0.000 2.019 214 A HA -0.107 4.199 4.320 -0.022 0.000 0.219 214 A C 2.176 179.733 177.584 -0.045 0.000 1.164 214 A CA 1.283 53.281 52.037 -0.065 0.000 0.644 214 A CB -0.214 18.747 19.000 -0.066 0.000 0.805 214 A HN 0.127 nan 8.150 nan 0.000 0.449 215 S N -0.463 115.195 115.700 -0.071 0.000 2.575 215 S HA 0.465 4.921 4.470 -0.022 0.000 0.215 215 S C 0.909 175.508 174.600 -0.002 0.000 0.966 215 S CA 0.158 58.338 58.200 -0.033 0.000 0.911 215 S CB -0.253 62.923 63.200 -0.041 0.000 0.780 215 S HN 0.737 nan 8.310 nan 0.000 0.514 216 A N 2.045 124.862 122.820 -0.006 0.000 2.483 216 A HA 0.448 4.754 4.320 -0.022 0.000 0.238 216 A C 0.324 177.956 177.584 0.080 0.000 1.070 216 A CA -0.210 51.876 52.037 0.081 0.000 0.770 216 A CB 0.089 19.204 19.000 0.192 0.000 1.008 216 A HN 0.541 nan 8.150 nan 0.000 0.497 217 V N -0.003 119.953 119.914 0.069 0.000 2.735 217 V HA 0.803 4.910 4.120 -0.022 0.000 0.310 217 V C -2.757 173.301 176.094 -0.061 0.000 1.061 217 V CA -2.338 59.983 62.300 0.035 0.000 0.913 217 V CB 1.863 33.728 31.823 0.069 0.000 1.005 217 V HN 0.803 nan 8.190 nan 0.000 0.428 218 P HA 0.444 nan 4.420 nan 0.000 0.276 218 P C -0.881 176.308 177.300 -0.185 0.000 1.244 218 P CA -0.461 62.624 63.100 -0.025 0.000 0.801 218 P CB 1.346 33.089 31.700 0.070 0.000 1.006 219 M N 1.484 120.910 119.600 -0.291 0.000 2.488 219 M HA 0.212 4.679 4.480 -0.022 0.000 0.204 219 M C -0.335 175.850 176.300 -0.191 0.000 0.969 219 M CA -0.211 54.911 55.300 -0.298 0.000 0.720 219 M CB -0.122 32.151 32.600 -0.545 0.000 1.427 219 M HN 0.197 nan 8.290 nan 0.000 0.427 220 Q N 2.431 122.165 119.800 -0.110 0.000 2.352 220 Q HA 0.520 4.847 4.340 -0.022 0.000 0.260 220 Q C -0.836 175.153 176.000 -0.018 0.000 0.976 220 Q CA 0.555 56.319 55.803 -0.065 0.000 0.881 220 Q CB 1.190 29.891 28.738 -0.062 0.000 1.235 220 Q HN 0.621 nan 8.270 nan 0.000 0.419 221 M N 1.927 121.548 119.600 0.035 0.000 2.484 221 M HA 0.322 4.789 4.480 -0.022 0.000 0.289 221 M C -0.975 175.386 176.300 0.101 0.000 1.206 221 M CA -0.853 54.499 55.300 0.087 0.000 0.892 221 M CB 2.575 35.285 32.600 0.183 0.000 1.712 221 M HN 0.426 nan 8.290 nan 0.000 0.462 222 K N 1.248 121.705 120.400 0.094 0.000 2.118 222 K HA 0.787 5.093 4.320 -0.022 0.000 0.264 222 K C -0.178 176.505 176.600 0.138 0.000 1.000 222 K CA -0.754 55.592 56.287 0.098 0.000 0.929 222 K CB 1.093 33.639 32.500 0.077 0.000 1.021 222 K HN 0.693 nan 8.250 nan 0.000 0.463 223 A N 1.146 124.044 122.820 0.129 0.000 2.584 223 A HA 0.316 4.623 4.320 -0.022 0.000 0.239 223 A C 1.311 179.009 177.584 0.189 0.000 1.043 223 A CA 0.845 52.971 52.037 0.149 0.000 0.756 223 A CB -1.224 17.844 19.000 0.112 0.000 0.963 223 A HN 1.252 nan 8.150 nan 0.000 0.511 224 G N 1.338 110.300 108.800 0.269 0.000 2.195 224 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.246 224 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.246 224 G C 0.247 175.377 174.900 0.384 0.000 0.984 224 G CA 0.491 45.828 45.100 0.395 0.000 0.633 224 G HN 0.946 nan 8.290 nan 0.000 0.525 225 Q N -0.435 119.544 119.800 0.298 0.000 2.260 225 Q HA 0.661 4.988 4.340 -0.022 0.000 0.238 225 Q C -0.002 176.239 176.000 0.401 0.000 0.948 225 Q CA -0.178 55.771 55.803 0.243 0.000 0.895 225 Q CB 0.872 29.684 28.738 0.124 0.000 1.218 225 Q HN 0.720 nan 8.270 nan 0.000 0.470 226 F N -0.972 119.147 119.950 0.281 0.000 2.599 226 F HA 0.760 5.273 4.527 -0.023 0.000 0.311 226 F C -1.318 174.690 175.800 0.347 0.000 1.076 226 F CA -1.461 56.742 58.000 0.338 0.000 0.937 226 F CB 0.922 40.099 39.000 0.296 0.000 1.282 226 F HN 0.363 nan 8.300 nan 0.000 0.460 227 I N 2.748 123.661 120.570 0.572 0.000 2.569 227 I HA 0.620 4.777 4.170 -0.022 0.000 0.296 227 I C -1.290 175.192 176.117 0.608 0.000 1.028 227 I CA -1.323 60.271 61.300 0.490 0.000 1.082 227 I CB 1.829 40.103 38.000 0.457 0.000 1.264 227 I HN 0.636 nan 8.210 nan 0.000 0.429 228 I N 8.285 129.170 120.570 0.526 0.000 2.378 228 I HA 0.502 4.659 4.170 -0.022 0.000 0.291 228 I C -1.123 175.263 176.117 0.449 0.000 0.992 228 I CA -0.621 60.889 61.300 0.350 0.000 1.154 228 I CB 1.019 39.132 38.000 0.189 0.000 1.315 228 I HN 0.512 nan 8.210 nan 0.000 0.448 229 F N 2.517 122.558 119.950 0.151 0.000 2.654 229 F HA 0.534 5.048 4.527 -0.023 0.000 0.308 229 F C -1.420 174.428 175.800 0.081 0.000 1.108 229 F CA -1.405 56.662 58.000 0.112 0.000 0.957 229 F CB 0.602 39.465 39.000 -0.229 0.000 1.309 229 F HN 0.276 nan 8.300 nan 0.000 0.446 230 W N 2.352 123.834 121.300 0.305 0.000 2.251 230 W HA 0.306 4.953 4.660 -0.021 0.000 0.327 230 W C 1.661 178.304 176.519 0.208 0.000 1.361 230 W CA 0.480 57.948 57.345 0.205 0.000 1.234 230 W CB 1.341 30.886 29.460 0.142 0.000 1.212 230 W HN 0.824 nan 8.180 nan 0.000 0.557 231 S N -0.291 115.709 115.700 0.500 0.000 2.442 231 S HA -0.222 4.235 4.470 -0.022 0.000 0.236 231 S C 1.543 176.415 174.600 0.453 0.000 1.007 231 S CA 1.541 60.015 58.200 0.458 0.000 0.965 231 S CB -0.808 62.759 63.200 0.611 0.000 0.773 231 S HN 0.642 nan 8.310 nan 0.000 0.504 232 T N -0.435 114.361 114.554 0.403 0.000 3.085 232 T HA 0.257 4.594 4.350 -0.022 0.000 0.263 232 T C 0.520 175.368 174.700 0.246 0.000 1.127 232 T CA -0.253 61.995 62.100 0.246 0.000 1.103 232 T CB -0.567 68.347 68.868 0.077 0.000 0.921 232 T HN 0.327 nan 8.240 nan 0.000 0.510 233 L N 2.467 123.881 121.223 0.320 0.000 2.456 233 L HA 0.305 4.631 4.340 -0.022 0.000 0.272 233 L C 0.324 177.413 176.870 0.365 0.000 1.189 233 L CA -0.314 54.687 54.840 0.270 0.000 0.846 233 L CB 0.148 42.331 42.059 0.206 0.000 1.111 233 L HN 0.144 nan 8.230 nan 0.000 0.475 234 M N 6.353 126.139 119.600 0.310 0.000 2.303 234 M HA 0.137 4.604 4.480 -0.022 0.000 0.350 234 M C -0.252 176.367 176.300 0.532 0.000 1.518 234 M CA 0.568 56.100 55.300 0.387 0.000 1.070 234 M CB -0.885 31.881 32.600 0.277 0.000 1.910 234 M HN 0.706 nan 8.290 nan 0.000 0.458 235 H N 1.182 120.396 119.070 0.240 0.000 2.980 235 H HA 0.914 5.456 4.556 -0.022 0.000 0.367 235 H C -1.760 173.347 175.328 -0.368 0.000 1.206 235 H CA -1.032 55.008 56.048 -0.013 0.000 1.126 235 H CB 1.163 30.817 29.762 -0.180 0.000 1.838 235 H HN 0.669 nan 8.280 nan 0.000 0.552 236 A N 1.049 123.447 122.820 -0.705 0.000 2.524 236 A HA 0.682 4.989 4.320 -0.022 0.000 0.303 236 A C -1.039 176.095 177.584 -0.750 0.000 1.195 236 A CA -0.145 51.338 52.037 -0.923 0.000 0.651 236 A CB 1.157 18.974 19.000 -1.972 0.000 1.323 236 A HN 1.286 nan 8.150 nan 0.000 0.479 237 S N -1.121 114.195 115.700 -0.641 0.000 2.595 237 S HA 0.762 5.219 4.470 -0.022 0.000 0.281 237 S C -0.958 173.366 174.600 -0.460 0.000 1.117 237 S CA -0.528 57.365 58.200 -0.512 0.000 0.873 237 S CB 0.665 63.690 63.200 -0.292 0.000 1.108 237 S HN 0.731 nan 8.310 nan 0.000 0.477 238 Y N 1.564 121.701 120.300 -0.272 0.000 2.426 238 Y HA 0.330 4.867 4.550 -0.022 0.000 0.344 238 Y C -1.895 173.936 175.900 -0.115 0.000 1.256 238 Y CA -1.160 56.833 58.100 -0.177 0.000 1.451 238 Y CB 0.178 38.547 38.460 -0.151 0.000 1.342 238 Y HN 0.500 nan 8.280 nan 0.000 0.600 239 P HA -0.035 nan 4.420 nan 0.000 0.272 239 P C -0.847 176.527 177.300 0.123 0.000 1.240 239 P CA 0.026 63.182 63.100 0.092 0.000 0.791 239 P CB 0.460 32.209 31.700 0.083 0.000 0.978 240 H N 1.185 120.279 119.070 0.039 0.000 2.705 240 H HA 0.142 4.684 4.556 -0.023 0.000 0.291 240 H C 1.055 176.404 175.328 0.035 0.000 1.085 240 H CA 0.115 56.186 56.048 0.039 0.000 1.357 240 H CB 0.598 30.390 29.762 0.050 0.000 1.419 240 H HN 0.325 nan 8.280 nan 0.000 0.462 241 S N 2.814 118.672 115.700 0.263 0.000 2.447 241 S HA -0.028 4.429 4.470 -0.022 0.000 0.233 241 S C 1.699 176.423 174.600 0.206 0.000 1.006 241 S CA 0.603 58.906 58.200 0.173 0.000 0.957 241 S CB -0.130 63.114 63.200 0.074 0.000 0.773 241 S HN 0.943 nan 8.310 nan 0.000 0.507 242 G N 0.936 109.967 108.800 0.386 0.000 2.179 242 G HA2 -0.362 3.585 3.960 -0.022 0.000 0.260 242 G HA3 -0.362 3.585 3.960 -0.022 0.000 0.260 242 G C 0.559 175.555 174.900 0.160 0.000 0.977 242 G CA 0.757 45.969 45.100 0.188 0.000 0.641 242 G HN 0.562 nan 8.290 nan 0.000 0.533 243 E N 1.114 121.404 120.200 0.149 0.000 2.070 243 E HA -0.028 4.309 4.350 -0.022 0.000 0.197 243 E C 1.688 178.347 176.600 0.099 0.000 1.004 243 E CA 1.547 57.999 56.400 0.087 0.000 0.805 243 E CB -0.266 29.461 29.700 0.045 0.000 0.744 243 E HN 0.688 nan 8.360 nan 0.000 0.451 244 S N -0.349 115.439 115.700 0.148 0.000 2.562 244 S HA 0.093 4.549 4.470 -0.022 0.000 0.275 244 S C 0.338 175.060 174.600 0.202 0.000 1.281 244 S CA -0.571 57.721 58.200 0.154 0.000 1.045 244 S CB 0.846 64.127 63.200 0.135 0.000 0.962 244 S HN 0.164 nan 8.310 nan 0.000 0.503 245 Q N 1.968 121.845 119.800 0.128 0.000 2.280 245 Q HA 0.226 4.552 4.340 -0.022 0.000 0.202 245 Q C -0.434 175.638 176.000 0.121 0.000 0.903 245 Q CA 0.264 56.127 55.803 0.099 0.000 0.948 245 Q CB 0.209 28.985 28.738 0.064 0.000 1.058 245 Q HN 0.635 nan 8.270 nan 0.000 0.493 246 E N 1.249 121.551 120.200 0.171 0.000 2.216 246 E HA 0.244 4.581 4.350 -0.022 0.000 0.279 246 E C 0.197 176.961 176.600 0.272 0.000 0.997 246 E CA -0.674 55.837 56.400 0.186 0.000 0.817 246 E CB 1.114 30.909 29.700 0.157 0.000 1.096 246 E HN 0.132 nan 8.360 nan 0.000 0.393 247 M N 1.027 120.762 119.600 0.224 0.000 2.240 247 M HA 0.266 4.732 4.480 -0.022 0.000 0.333 247 M C 0.275 176.690 176.300 0.191 0.000 1.110 247 M CA 0.086 55.500 55.300 0.190 0.000 1.173 247 M CB 0.723 33.361 32.600 0.063 0.000 1.458 247 M HN 0.130 nan 8.290 nan 0.000 0.458 248 R N 2.753 123.358 120.500 0.174 0.000 2.428 248 R HA 0.640 4.967 4.340 -0.022 0.000 0.294 248 R C -1.825 174.503 176.300 0.048 0.000 1.000 248 R CA -0.450 55.721 56.100 0.118 0.000 0.960 248 R CB 1.148 31.532 30.300 0.139 0.000 1.076 248 R HN 0.960 nan 8.270 nan 0.000 0.475 249 M N 2.725 122.313 119.600 -0.020 0.000 2.204 249 M HA 0.440 4.907 4.480 -0.022 0.000 0.293 249 M C -1.166 174.951 176.300 -0.306 0.000 0.994 249 M CA -0.368 54.849 55.300 -0.138 0.000 0.925 249 M CB 2.108 34.506 32.600 -0.337 0.000 1.577 249 M HN 0.627 nan 8.290 nan 0.000 0.439 250 G N 3.124 111.715 108.800 -0.348 0.000 2.400 250 G HA2 0.663 4.610 3.960 -0.022 0.000 0.333 250 G HA3 0.663 4.610 3.960 -0.022 0.000 0.333 250 G C -2.070 172.339 174.900 -0.820 0.000 1.143 250 G CA -0.413 44.048 45.100 -1.066 0.000 0.914 250 G HN 0.645 nan 8.290 nan 0.000 0.480 251 F N 2.208 121.354 119.950 -1.340 0.000 2.496 251 F HA 0.670 5.185 4.527 -0.019 0.000 0.341 251 F C 0.130 175.499 175.800 -0.718 0.000 1.134 251 F CA -1.175 56.100 58.000 -1.209 0.000 0.968 251 F CB 1.554 39.380 39.000 -1.958 0.000 1.205 251 F HN 0.647 nan 8.300 nan 0.000 0.436 252 A N 4.142 126.423 122.820 -0.899 0.000 2.301 252 A HA 0.656 4.963 4.320 -0.022 0.000 0.298 252 A C -0.609 176.439 177.584 -0.894 0.000 1.185 252 A CA -0.226 51.503 52.037 -0.513 0.000 0.830 252 A CB 0.224 19.235 19.000 0.018 0.000 1.112 252 A HN 0.836 nan 8.150 nan 0.000 0.508 253 S N 2.860 118.206 115.700 -0.590 0.000 2.473 253 S HA 0.745 5.202 4.470 -0.022 0.000 0.307 253 S C -0.495 173.731 174.600 -0.623 0.000 1.094 253 S CA -0.935 56.859 58.200 -0.677 0.000 1.070 253 S CB 1.397 64.311 63.200 -0.477 0.000 1.019 253 S HN 0.699 nan 8.310 nan 0.000 0.480 254 R N 1.555 121.522 120.500 -0.889 0.000 2.494 254 R HA 0.533 4.860 4.340 -0.022 0.000 0.305 254 R C -1.613 174.275 176.300 -0.685 0.000 0.959 254 R CA -0.610 55.100 56.100 -0.649 0.000 0.864 254 R CB 1.356 31.221 30.300 -0.725 0.000 1.159 254 R HN 0.704 nan 8.270 nan 0.000 0.446 255 Y N 0.858 121.121 120.300 -0.061 0.000 2.462 255 Y HA 0.508 5.045 4.550 -0.023 0.000 0.346 255 Y C 0.011 175.939 175.900 0.045 0.000 0.976 255 Y CA -1.013 57.072 58.100 -0.025 0.000 1.044 255 Y CB 2.366 40.729 38.460 -0.162 0.000 1.230 255 Y HN 0.327 nan 8.280 nan 0.000 0.455 256 V N -0.174 119.800 119.914 0.101 0.000 3.007 256 V HA 0.755 4.862 4.120 -0.022 0.000 0.311 256 V C -3.107 172.794 176.094 -0.321 0.000 1.120 256 V CA -3.296 58.921 62.300 -0.139 0.000 0.980 256 V CB 2.160 33.760 31.823 -0.371 0.000 1.033 256 V HN 0.437 nan 8.190 nan 0.000 0.429 257 P HA 0.222 nan 4.420 nan 0.000 0.268 257 P C 0.799 177.615 177.300 -0.807 0.000 1.208 257 P CA 0.195 62.843 63.100 -0.754 0.000 0.777 257 P CB 0.621 31.515 31.700 -1.344 0.000 0.875 258 S N 1.242 116.627 115.700 -0.525 0.000 2.474 258 S HA -0.138 4.319 4.470 -0.022 0.000 0.235 258 S C 1.407 175.820 174.600 -0.311 0.000 0.997 258 S CA 0.990 58.982 58.200 -0.347 0.000 0.949 258 S CB -1.129 61.949 63.200 -0.204 0.000 0.766 258 S HN 0.644 nan 8.310 nan 0.000 0.517 259 F N 1.533 121.388 119.950 -0.159 0.000 2.451 259 F HA 0.210 4.724 4.527 -0.022 0.000 0.299 259 F C 0.611 176.330 175.800 -0.136 0.000 1.101 259 F CA -0.342 57.597 58.000 -0.102 0.000 1.436 259 F CB -0.924 38.052 39.000 -0.039 0.000 1.074 259 F HN -0.157 nan 8.300 nan 0.000 0.553 260 V N 3.064 122.712 119.914 -0.444 0.000 2.585 260 V HA -0.067 4.040 4.120 -0.022 0.000 0.296 260 V C 0.418 176.382 176.094 -0.217 0.000 1.035 260 V CA -0.477 61.575 62.300 -0.412 0.000 1.084 260 V CB -0.113 31.170 31.823 -0.900 0.000 0.953 260 V HN 0.276 nan 8.190 nan 0.000 0.483 261 H N 3.548 122.535 119.070 -0.137 0.000 2.819 261 H HA 0.231 4.774 4.556 -0.022 0.000 0.303 261 H C -0.370 174.841 175.328 -0.195 0.000 1.058 261 H CA -0.260 55.715 56.048 -0.121 0.000 1.471 261 H CB 1.168 30.777 29.762 -0.256 0.000 1.480 261 H HN 0.374 nan 8.280 nan 0.000 0.517 262 V N 5.658 125.550 119.914 -0.038 0.000 2.394 262 V HA 0.010 4.117 4.120 -0.022 0.000 0.282 262 V C -0.191 175.910 176.094 0.011 0.000 1.031 262 V CA -0.581 61.605 62.300 -0.189 0.000 0.881 262 V CB 0.140 31.918 31.823 -0.076 0.000 0.982 262 V HN 0.900 nan 8.190 nan 0.000 0.451 263 Y N 4.299 124.571 120.300 -0.047 0.000 3.037 263 Y HA -0.165 4.372 4.550 -0.022 0.000 0.204 263 Y C -1.740 174.180 175.900 0.032 0.000 1.275 263 Y CA -0.523 57.574 58.100 -0.004 0.000 1.066 263 Y CB -1.432 37.021 38.460 -0.012 0.000 1.305 263 Y HN 0.520 nan 8.280 nan 0.000 0.499 264 P HA 0.002 nan 4.420 nan 0.000 0.271 264 P C 0.299 177.646 177.300 0.079 0.000 1.216 264 P CA 0.466 63.617 63.100 0.085 0.000 0.771 264 P CB 0.810 32.498 31.700 -0.021 0.000 0.864 265 D N -1.347 119.097 120.400 0.075 0.000 2.772 265 D HA -0.153 4.473 4.640 -0.022 0.000 0.233 265 D C -0.245 176.104 176.300 0.082 0.000 1.143 265 D CA 1.244 55.281 54.000 0.062 0.000 0.700 265 D CB -1.701 39.118 40.800 0.031 0.000 1.076 265 D HN 0.416 nan 8.370 nan 0.000 0.430 266 S N -0.583 115.179 115.700 0.104 0.000 2.546 266 S HA 0.372 4.829 4.470 -0.022 0.000 0.272 266 S C -0.361 174.272 174.600 0.055 0.000 1.140 266 S CA -0.665 57.596 58.200 0.102 0.000 0.920 266 S CB 1.624 64.906 63.200 0.137 0.000 1.083 266 S HN -0.071 nan 8.310 nan 0.000 0.476 267 D N 1.995 122.422 120.400 0.044 0.000 2.395 267 D HA 0.262 4.888 4.640 -0.022 0.000 0.213 267 D C -0.247 175.836 176.300 -0.362 0.000 1.110 267 D CA 0.353 54.292 54.000 -0.101 0.000 0.835 267 D CB 0.198 40.961 40.800 -0.062 0.000 0.965 267 D HN 0.566 nan 8.370 nan 0.000 0.505 268 H N -0.348 118.656 119.070 -0.110 0.000 3.012 268 H HA 0.358 4.901 4.556 -0.022 0.000 0.367 268 H C -0.176 175.034 175.328 -0.196 0.000 1.211 268 H CA -0.671 55.288 56.048 -0.147 0.000 1.139 268 H CB 2.148 31.863 29.762 -0.079 0.000 1.838 268 H HN -0.185 nan 8.280 nan 0.000 0.550 269 I N 2.213 122.702 120.570 -0.135 0.000 2.396 269 I HA 0.031 4.188 4.170 -0.022 0.000 0.289 269 I C 0.257 176.375 176.117 0.002 0.000 1.056 269 I CA 0.291 61.544 61.300 -0.077 0.000 1.365 269 I CB 0.398 38.298 38.000 -0.166 0.000 1.407 269 I HN 0.318 nan 8.210 nan 0.000 0.509 270 E N 7.169 127.405 120.200 0.059 0.000 2.055 270 E HA 0.238 4.575 4.350 -0.022 0.000 0.274 270 E C -0.581 176.051 176.600 0.055 0.000 0.949 270 E CA -0.514 55.915 56.400 0.049 0.000 0.775 270 E CB 1.267 31.008 29.700 0.068 0.000 1.097 270 E HN 0.456 nan 8.360 nan 0.000 0.404 271 E N 1.506 121.716 120.200 0.017 0.000 2.254 271 E HA 0.100 4.437 4.350 -0.022 0.000 0.261 271 E C 0.603 177.282 176.600 0.132 0.000 1.051 271 E CA -0.560 55.841 56.400 0.003 0.000 0.902 271 E CB 0.553 30.203 29.700 -0.083 0.000 1.168 271 E HN 0.475 nan 8.360 nan 0.000 0.423 272 Y N 0.367 120.647 120.300 -0.033 0.000 2.207 272 Y HA -0.099 4.438 4.550 -0.022 0.000 0.287 272 Y C 2.132 178.025 175.900 -0.012 0.000 1.156 272 Y CA 1.562 59.657 58.100 -0.008 0.000 1.182 272 Y CB -0.742 37.737 38.460 0.032 0.000 0.979 272 Y HN 0.593 nan 8.280 nan 0.000 0.521 273 G N -1.172 107.705 108.800 0.128 0.000 3.189 273 G HA2 0.439 4.386 3.960 -0.022 0.000 0.225 273 G HA3 0.439 4.386 3.960 -0.022 0.000 0.225 273 G C 0.456 175.362 174.900 0.010 0.000 1.159 273 G CA 0.597 45.725 45.100 0.046 0.000 0.763 273 G HN 0.643 nan 8.290 nan 0.000 0.549 274 G N -2.131 106.672 108.800 0.006 0.000 2.356 274 G HA2 0.568 4.515 3.960 -0.022 0.000 0.300 274 G HA3 0.568 4.515 3.960 -0.022 0.000 0.300 274 G C -1.111 173.766 174.900 -0.038 0.000 1.331 274 G CA -0.152 44.935 45.100 -0.023 0.000 0.905 274 G HN 0.753 nan 8.290 nan 0.000 0.587 275 R N -0.876 119.587 120.500 -0.062 0.000 2.460 275 R HA 0.855 5.181 4.340 -0.022 0.000 0.303 275 R C -0.562 175.745 176.300 0.010 0.000 0.968 275 R CA -0.515 55.547 56.100 -0.063 0.000 0.889 275 R CB 1.077 31.225 30.300 -0.253 0.000 1.123 275 R HN 0.879 nan 8.270 nan 0.000 0.455 276 I N 1.102 121.683 120.570 0.019 0.000 2.362 276 I HA 0.294 4.451 4.170 -0.022 0.000 0.289 276 I C 0.773 176.890 176.117 0.001 0.000 0.994 276 I CA -0.530 60.744 61.300 -0.044 0.000 1.158 276 I CB 2.099 39.920 38.000 -0.298 0.000 1.315 276 I HN 0.675 nan 8.210 nan 0.000 0.451 277 S N 5.707 121.440 115.700 0.055 0.000 2.549 277 S HA 0.220 4.676 4.470 -0.022 0.000 0.286 277 S C 0.836 175.373 174.600 -0.106 0.000 1.314 277 S CA -0.147 57.943 58.200 -0.183 0.000 1.062 277 S CB 0.277 63.431 63.200 -0.075 0.000 0.865 277 S HN 0.588 nan 8.310 nan 0.000 0.498 278 L N 4.565 125.665 121.223 -0.205 0.000 2.653 278 L HA 0.207 4.533 4.340 -0.022 0.000 0.232 278 L C 2.186 179.100 176.870 0.074 0.000 1.169 278 L CA 0.063 54.891 54.840 -0.020 0.000 0.951 278 L CB -0.349 41.586 42.059 -0.205 0.000 1.181 278 L HN 0.826 nan 8.230 nan 0.000 0.460 279 E N 1.147 121.358 120.200 0.018 0.000 2.097 279 E HA -0.233 4.104 4.350 -0.022 0.000 0.196 279 E C 1.076 177.716 176.600 0.066 0.000 1.000 279 E CA 1.276 57.694 56.400 0.030 0.000 0.804 279 E CB 0.339 30.047 29.700 0.013 0.000 0.740 279 E HN 0.214 nan 8.360 nan 0.000 0.454 280 K N -0.026 120.428 120.400 0.091 0.000 2.440 280 K HA 0.052 4.358 4.320 -0.022 0.000 0.206 280 K C -0.528 176.105 176.600 0.054 0.000 1.025 280 K CA -0.247 56.070 56.287 0.049 0.000 1.135 280 K CB 0.022 32.527 32.500 0.009 0.000 0.856 280 K HN 0.212 nan 8.250 nan 0.000 0.502 281 Y N 0.388 120.715 120.300 0.044 0.000 2.299 281 Y HA 0.488 5.025 4.550 -0.022 0.000 0.326 281 Y C 0.319 176.264 175.900 0.075 0.000 1.164 281 Y CA -0.272 57.872 58.100 0.073 0.000 1.234 281 Y CB 1.218 39.776 38.460 0.164 0.000 1.219 281 Y HN 0.108 nan 8.280 nan 0.000 0.497 282 G N 2.715 110.895 108.800 -1.034 0.000 2.704 282 G HA2 0.601 4.547 3.960 -0.022 0.000 0.293 282 G HA3 0.601 4.547 3.960 -0.022 0.000 0.293 282 G C -1.680 172.588 174.900 -1.054 0.000 1.421 282 G CA -0.623 43.986 45.100 -0.819 0.000 0.870 282 G HN 0.934 nan 8.290 nan 0.000 0.492 283 A N -0.363 122.215 122.820 -0.404 0.000 2.366 283 A HA 0.643 4.949 4.320 -0.022 0.000 0.249 283 A C -0.033 177.408 177.584 -0.237 0.000 1.084 283 A CA -0.205 51.743 52.037 -0.149 0.000 0.794 283 A CB 0.771 19.806 19.000 0.059 0.000 1.034 283 A HN 1.208 nan 8.150 nan 0.000 0.491 284 V N 1.844 121.596 119.914 -0.270 0.000 2.417 284 V HA 0.286 4.393 4.120 -0.022 0.000 0.291 284 V C 0.145 176.112 176.094 -0.212 0.000 1.024 284 V CA -0.426 61.655 62.300 -0.366 0.000 0.861 284 V CB 1.289 32.697 31.823 -0.693 0.000 0.985 284 V HN 0.974 nan 8.190 nan 0.000 0.436 285 Q N 3.242 122.955 119.800 -0.146 0.000 2.369 285 Q HA 0.233 4.560 4.340 -0.022 0.000 0.247 285 Q C 0.659 176.612 176.000 -0.078 0.000 1.083 285 Q CA -0.222 55.523 55.803 -0.097 0.000 0.905 285 Q CB 1.191 29.884 28.738 -0.075 0.000 1.305 285 Q HN 0.837 nan 8.270 nan 0.000 0.465 286 V N 2.013 121.888 119.914 -0.065 0.000 3.354 286 V HA 0.315 4.422 4.120 -0.022 0.000 0.258 286 V C 0.530 176.588 176.094 -0.061 0.000 1.159 286 V CA 0.406 62.677 62.300 -0.048 0.000 1.125 286 V CB -0.126 31.697 31.823 -0.001 0.000 0.774 286 V HN 0.578 nan 8.190 nan 0.000 0.464 287 I N 0.964 121.493 120.570 -0.068 0.000 2.569 287 I HA 0.771 4.927 4.170 -0.022 0.000 0.290 287 I C 0.460 176.538 176.117 -0.064 0.000 1.088 287 I CA 0.028 61.283 61.300 -0.075 0.000 1.047 287 I CB 1.589 39.528 38.000 -0.101 0.000 1.237 287 I HN 0.413 nan 8.210 nan 0.000 0.421 288 G N 4.662 113.430 108.800 -0.052 0.000 2.796 288 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.571 288 G HA3 -0.165 3.782 3.960 -0.022 0.000 0.571 288 G C -0.490 174.386 174.900 -0.040 0.000 1.370 288 G CA 0.149 45.223 45.100 -0.043 0.000 0.856 288 G HN 0.937 nan 8.290 nan 0.000 0.538 289 D N -1.072 119.307 120.400 -0.035 0.000 2.582 289 D HA 0.246 4.873 4.640 -0.022 0.000 0.246 289 D C 0.278 176.555 176.300 -0.037 0.000 1.334 289 D CA 0.160 54.140 54.000 -0.033 0.000 0.805 289 D CB 0.289 41.074 40.800 -0.024 0.000 1.087 289 D HN 0.675 nan 8.370 nan 0.000 0.499 290 E N 0.124 120.298 120.200 -0.043 0.000 2.176 290 E HA 0.580 4.917 4.350 -0.022 0.000 0.267 290 E C -0.892 175.663 176.600 -0.075 0.000 0.893 290 E CA -0.605 55.764 56.400 -0.050 0.000 0.761 290 E CB 2.011 31.691 29.700 -0.034 0.000 1.133 290 E HN -0.072 nan 8.360 nan 0.000 0.409 291 T N 3.139 117.633 114.554 -0.101 0.000 2.952 291 T HA 0.361 4.697 4.350 -0.022 0.000 0.305 291 T C -2.516 172.052 174.700 -0.220 0.000 1.064 291 T CA -1.331 60.676 62.100 -0.155 0.000 1.008 291 T CB 1.675 70.456 68.868 -0.146 0.000 1.078 291 T HN 0.226 nan 8.240 nan 0.000 0.459 292 P HA 0.341 nan 4.420 nan 0.000 0.269 292 P C 1.019 178.007 177.300 -0.519 0.000 1.215 292 P CA -0.058 62.724 63.100 -0.530 0.000 0.780 292 P CB 0.417 31.502 31.700 -1.026 0.000 0.898 293 E N 1.052 121.054 120.200 -0.329 0.000 2.333 293 E HA -0.214 4.123 4.350 -0.022 0.000 0.198 293 E C 1.424 177.972 176.600 -0.087 0.000 1.007 293 E CA 1.448 57.754 56.400 -0.156 0.000 0.845 293 E CB -1.582 28.084 29.700 -0.057 0.000 0.766 293 E HN 0.757 nan 8.360 nan 0.000 0.507 294 Y N -0.158 120.147 120.300 0.009 0.000 2.574 294 Y HA 0.206 4.743 4.550 -0.022 0.000 0.294 294 Y C 0.444 176.368 175.900 0.040 0.000 1.142 294 Y CA -0.256 57.868 58.100 0.040 0.000 1.314 294 Y CB -0.319 38.189 38.460 0.079 0.000 0.991 294 Y HN 0.004 nan 8.280 nan 0.000 0.555 295 N N 2.152 120.889 118.700 0.062 0.000 2.419 295 N HA 0.233 4.960 4.740 -0.022 0.000 0.277 295 N C -0.723 174.825 175.510 0.063 0.000 1.006 295 N CA -0.476 52.633 53.050 0.099 0.000 0.923 295 N CB 1.014 39.508 38.487 0.011 0.000 1.140 295 N HN 0.284 nan 8.380 nan 0.000 0.488 296 R N 2.125 122.703 120.500 0.129 0.000 2.347 296 R HA 0.374 4.700 4.340 -0.022 0.000 0.304 296 R C -0.112 176.211 176.300 0.038 0.000 1.072 296 R CA -0.196 55.960 56.100 0.094 0.000 0.980 296 R CB 0.769 31.157 30.300 0.146 0.000 0.986 296 R HN 0.364 nan 8.270 nan 0.000 0.448 297 L N 3.021 124.239 121.223 -0.009 0.000 2.330 297 L HA 0.613 4.940 4.340 -0.022 0.000 0.271 297 L C 0.007 176.850 176.870 -0.045 0.000 1.013 297 L CA -1.294 53.514 54.840 -0.052 0.000 0.816 297 L CB 1.881 43.913 42.059 -0.044 0.000 1.287 297 L HN 0.357 nan 8.230 nan 0.000 0.435 298 V N -2.382 117.492 119.914 -0.066 0.000 2.769 298 V HA 0.560 4.666 4.120 -0.022 0.000 0.312 298 V C 0.445 176.620 176.094 0.135 0.000 1.061 298 V CA -0.158 62.166 62.300 0.040 0.000 0.931 298 V CB 1.400 33.259 31.823 0.060 0.000 1.010 298 V HN 0.907 nan 8.190 nan 0.000 0.433 299 T N -1.612 113.084 114.554 0.236 0.000 2.990 299 T HA 0.355 4.692 4.350 -0.022 0.000 0.250 299 T C 0.532 175.285 174.700 0.089 0.000 1.041 299 T CA 0.421 62.661 62.100 0.233 0.000 1.010 299 T CB -0.273 68.721 68.868 0.211 0.000 1.003 299 T HN 0.834 nan 8.240 nan 0.000 0.499 300 H N 1.218 120.359 119.070 0.119 0.000 2.980 300 H HA 0.422 4.965 4.556 -0.023 0.000 0.367 300 H C -0.123 175.041 175.328 -0.273 0.000 1.206 300 H CA -0.584 55.325 56.048 -0.232 0.000 1.126 300 H CB 2.032 31.712 29.762 -0.137 0.000 1.838 300 H HN 0.296 nan 8.280 nan 0.000 0.552 301 T N -1.551 112.745 114.554 -0.430 0.000 2.701 301 T HA -0.046 4.291 4.350 -0.022 0.000 0.303 301 T C 1.546 176.206 174.700 -0.067 0.000 1.030 301 T CA 0.196 62.163 62.100 -0.222 0.000 1.010 301 T CB 0.387 69.106 68.868 -0.248 0.000 1.007 301 T HN 0.743 nan 8.240 nan 0.000 0.532 302 T N -1.857 112.667 114.554 -0.050 0.000 3.098 302 T HA 0.027 4.363 4.350 -0.022 0.000 0.266 302 T C 1.361 176.036 174.700 -0.041 0.000 1.145 302 T CA 0.350 62.427 62.100 -0.038 0.000 1.092 302 T CB -0.300 68.544 68.868 -0.041 0.000 0.908 302 T HN 0.692 nan 8.240 nan 0.000 0.526 303 R N 0.494 120.964 120.500 -0.050 0.000 2.507 303 R HA 0.404 4.730 4.340 -0.022 0.000 0.298 303 R C 1.452 177.724 176.300 -0.047 0.000 0.999 303 R CA 0.169 56.243 56.100 -0.045 0.000 1.082 303 R CB 0.286 30.562 30.300 -0.040 0.000 1.246 303 R HN 0.474 nan 8.270 nan 0.000 0.553 304 G N 2.098 110.870 108.800 -0.047 0.000 2.160 304 G HA2 -0.335 3.611 3.960 -0.022 0.000 0.251 304 G HA3 -0.335 3.611 3.960 -0.022 0.000 0.251 304 G C -0.032 174.896 174.900 0.047 0.000 1.008 304 G CA 0.356 45.435 45.100 -0.034 0.000 0.724 304 G HN 0.219 nan 8.290 nan 0.000 0.514 305 K N 0.881 121.259 120.400 -0.037 0.000 2.258 305 K HA 0.501 4.807 4.320 -0.022 0.000 0.284 305 K C 0.712 177.159 176.600 -0.254 0.000 1.051 305 K CA -0.671 55.560 56.287 -0.094 0.000 0.923 305 K CB 0.563 32.974 32.500 -0.148 0.000 1.046 305 K HN 0.261 nan 8.250 nan 0.000 0.474 306 K N 3.982 124.243 120.400 -0.230 0.000 2.382 306 K HA 0.060 4.367 4.320 -0.022 0.000 0.275 306 K C -0.821 175.495 176.600 -0.472 0.000 1.009 306 K CA -0.104 55.830 56.287 -0.588 0.000 0.970 306 K CB 0.301 32.565 32.500 -0.394 0.000 0.934 306 K HN 0.492 nan 8.250 nan 0.000 0.479 307 F N 4.655 124.450 119.950 -0.257 0.000 2.512 307 F HA 0.068 4.582 4.527 -0.021 0.000 0.350 307 F C 0.419 176.145 175.800 -0.122 0.000 1.212 307 F CA 0.421 58.338 58.000 -0.138 0.000 1.099 307 F CB 0.100 39.035 39.000 -0.107 0.000 1.238 307 F HN 0.519 nan 8.300 nan 0.000 0.600 308 E N 1.623 121.849 120.200 0.043 0.000 2.388 308 E HA 0.656 4.992 4.350 -0.022 0.000 0.282 308 E C -1.747 174.860 176.600 0.011 0.000 1.026 308 E CA -1.410 54.998 56.400 0.014 0.000 0.820 308 E CB 1.227 30.917 29.700 -0.017 0.000 1.226 308 E HN 0.386 nan 8.360 nan 0.000 0.432 309 A N 2.092 124.915 122.820 0.006 0.000 2.450 309 A HA 0.487 4.794 4.320 -0.022 0.000 0.255 309 A C 0.093 177.694 177.584 0.029 0.000 1.096 309 A CA -0.307 51.737 52.037 0.011 0.000 0.778 309 A CB 0.411 19.407 19.000 -0.007 0.000 1.031 309 A HN 0.397 nan 8.150 nan 0.000 0.494 310 V N 0.000 119.947 119.914 0.054 0.000 2.409 310 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 310 V CA 0.000 62.338 62.300 0.063 0.000 1.235 310 V CB 0.000 31.863 31.823 0.066 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556