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 3h9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXXNN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKXXXXXXXX EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 D N 1.282 121.640 120.400 -0.070 0.000 2.283 2 D HA 0.637 5.207 4.640 -0.118 0.000 0.248 2 D C -1.262 174.967 176.300 -0.118 0.000 1.072 2 D CA 0.767 54.787 54.000 0.033 0.000 0.929 2 D CB 0.887 41.714 40.800 0.044 0.000 1.182 2 D HN 0.263 nan 8.370 nan 0.000 0.433 3 Y N 0.229 120.645 120.300 0.193 0.000 2.545 3 Y HA 0.594 5.073 4.550 -0.119 0.000 0.348 3 Y C -0.395 175.617 175.900 0.187 0.000 1.002 3 Y CA -1.015 57.159 58.100 0.124 0.000 1.039 3 Y CB 1.861 40.363 38.460 0.070 0.000 1.271 3 Y HN 0.182 nan 8.280 nan 0.000 0.467 4 I N 2.512 123.230 120.570 0.246 0.000 2.692 4 I HA 0.352 4.451 4.170 -0.118 0.000 0.293 4 I C -1.701 174.486 176.117 0.117 0.000 1.200 4 I CA -1.118 60.304 61.300 0.202 0.000 1.036 4 I CB 1.507 39.588 38.000 0.135 0.000 1.258 4 I HN 0.608 nan 8.210 nan 0.000 0.421 5 L N 7.167 128.460 121.223 0.117 0.000 2.513 5 L HA 0.388 4.657 4.340 -0.118 0.000 0.272 5 L C 0.683 177.507 176.870 -0.077 0.000 1.187 5 L CA 0.645 55.502 54.840 0.029 0.000 0.895 5 L CB 0.615 42.706 42.059 0.055 0.000 1.147 5 L HN 0.682 nan 8.230 nan 0.000 0.483 6 G N 4.552 113.213 108.800 -0.232 0.000 2.441 6 G HA2 0.091 3.980 3.960 -0.118 0.000 0.243 6 G HA3 0.091 3.980 3.960 -0.118 0.000 0.243 6 G C 0.663 175.223 174.900 -0.567 0.000 1.281 6 G CA -0.572 44.179 45.100 -0.580 0.000 0.854 6 G HN 0.734 nan 8.290 nan 0.000 0.560 7 R N 1.321 121.625 120.500 -0.328 0.000 2.316 7 R HA -0.072 4.197 4.340 -0.118 0.000 0.202 7 R C 1.293 177.545 176.300 -0.079 0.000 1.029 7 R CA 0.679 56.704 56.100 -0.125 0.000 1.018 7 R CB -0.367 29.941 30.300 0.014 0.000 0.888 7 R HN 0.908 nan 8.270 nan 0.000 0.471 8 Y N -0.685 119.669 120.300 0.090 0.000 2.466 8 Y HA 0.204 4.685 4.550 -0.114 0.000 0.272 8 Y C 0.815 176.754 175.900 0.065 0.000 1.169 8 Y CA -1.164 56.988 58.100 0.087 0.000 1.285 8 Y CB -0.541 37.987 38.460 0.114 0.000 1.078 8 Y HN -0.220 nan 8.280 nan 0.000 0.523 9 V N 1.145 121.001 119.914 -0.098 0.000 2.407 9 V HA 0.535 4.585 4.120 -0.118 0.000 0.278 9 V C -0.378 175.672 176.094 -0.073 0.000 1.037 9 V CA -1.358 60.885 62.300 -0.095 0.000 0.900 9 V CB 1.112 32.787 31.823 -0.247 0.000 0.983 9 V HN 0.397 nan 8.190 nan 0.000 0.459 10 K N 5.104 125.475 120.400 -0.049 0.000 2.318 10 K HA 0.850 5.099 4.320 -0.118 0.000 0.249 10 K C -0.933 175.666 176.600 -0.002 0.000 0.942 10 K CA -0.947 55.337 56.287 -0.005 0.000 0.808 10 K CB 2.430 34.950 32.500 0.033 0.000 1.189 10 K HN 0.808 nan 8.250 nan 0.000 0.428 11 I N -1.431 119.169 120.570 0.051 0.000 2.910 11 I HA 0.880 4.979 4.170 -0.118 0.000 0.310 11 I C -1.169 175.090 176.117 0.236 0.000 1.043 11 I CA -0.940 60.449 61.300 0.148 0.000 1.053 11 I CB 2.265 40.325 38.000 0.100 0.000 1.242 11 I HN 0.851 nan 8.210 nan 0.000 0.452 12 A N 2.529 125.585 122.820 0.394 0.000 2.530 12 A HA 0.684 4.933 4.320 -0.118 0.000 0.297 12 A C -0.881 176.849 177.584 0.244 0.000 1.059 12 A CA -0.801 51.421 52.037 0.308 0.000 0.782 12 A CB 0.959 20.056 19.000 0.161 0.000 1.301 12 A HN 0.809 nan 8.150 nan 0.000 0.394 13 R N 1.330 121.938 120.500 0.180 0.000 2.484 13 R HA 0.409 4.678 4.340 -0.118 0.000 0.293 13 R C -1.122 175.139 176.300 -0.064 0.000 1.023 13 R CA 0.756 56.748 56.100 -0.179 0.000 1.037 13 R CB -0.278 30.027 30.300 0.007 0.000 0.951 13 R HN 0.897 nan 8.270 nan 0.000 0.418 14 Y N 4.689 124.805 120.300 -0.307 0.000 2.513 14 Y HA 0.463 4.944 4.550 -0.116 0.000 0.340 14 Y C 0.677 176.502 175.900 -0.125 0.000 1.055 14 Y CA 0.192 58.192 58.100 -0.167 0.000 1.020 14 Y CB 1.554 39.933 38.460 -0.135 0.000 1.301 14 Y HN 0.869 nan 8.280 nan 0.000 0.453 15 G N 2.840 111.092 108.800 -0.914 0.000 2.651 15 G HA2 -0.421 3.469 3.960 -0.118 0.000 0.315 15 G HA3 -0.421 3.469 3.960 -0.118 0.000 0.315 15 G C 1.130 175.867 174.900 -0.271 0.000 1.258 15 G CA 1.704 46.395 45.100 -0.682 0.000 1.002 15 G HN 1.528 nan 8.290 nan 0.000 0.551 16 S N 0.042 115.676 115.700 -0.110 0.000 2.336 16 S HA 0.302 4.701 4.470 -0.118 0.000 0.216 16 S C 2.207 176.731 174.600 -0.126 0.000 1.032 16 S CA 1.853 60.006 58.200 -0.078 0.000 0.973 16 S CB -0.822 62.363 63.200 -0.025 0.000 0.888 16 S HN 1.836 nan 8.310 nan 0.000 0.455 17 G N 1.055 109.768 108.800 -0.145 0.000 2.722 17 G HA2 0.581 4.470 3.960 -0.118 0.000 0.201 17 G HA3 0.581 4.470 3.960 -0.118 0.000 0.201 17 G C 0.323 174.683 174.900 -0.900 0.000 1.926 17 G CA 0.089 44.961 45.100 -0.380 0.000 0.872 17 G HN 1.108 nan 8.290 nan 0.000 0.581 18 G N -1.785 106.413 108.800 -1.003 0.000 2.451 18 G HA2 0.462 4.351 3.960 -0.118 0.000 0.292 18 G HA3 0.462 4.351 3.960 -0.118 0.000 0.292 18 G C -1.741 172.976 174.900 -0.304 0.000 1.427 18 G CA -0.889 43.503 45.100 -1.179 0.000 0.792 18 G HN 0.455 nan 8.290 nan 0.000 0.498 19 L N -0.129 121.146 121.223 0.086 0.000 2.334 19 L HA 0.755 5.024 4.340 -0.118 0.000 0.275 19 L C -0.304 176.777 176.870 0.351 0.000 1.036 19 L CA -1.154 53.822 54.840 0.226 0.000 0.807 19 L CB 1.966 44.072 42.059 0.079 0.000 1.231 19 L HN 0.278 nan 8.230 nan 0.000 0.438 20 V N 1.645 121.715 119.914 0.260 0.000 2.482 20 V HA 0.821 4.870 4.120 -0.118 0.000 0.295 20 V C 0.240 176.201 176.094 -0.223 0.000 1.026 20 V CA -0.343 62.009 62.300 0.086 0.000 0.856 20 V CB 1.075 33.045 31.823 0.246 0.000 1.001 20 V HN 1.019 nan 8.190 nan 0.000 0.424 21 G N 3.502 112.066 108.800 -0.394 0.000 2.730 21 G HA2 0.387 4.276 3.960 -0.118 0.000 0.686 21 G HA3 0.387 4.276 3.960 -0.118 0.000 0.686 21 G C -0.171 174.724 174.900 -0.008 0.000 1.343 21 G CA -0.279 44.605 45.100 -0.360 0.000 0.826 21 G HN 1.475 nan 8.290 nan 0.000 0.582 22 G N -0.849 108.005 108.800 0.089 0.000 2.571 22 G HA2 1.041 4.930 3.960 -0.118 0.000 0.304 22 G HA3 1.041 4.930 3.960 -0.118 0.000 0.304 22 G C 0.655 175.626 174.900 0.118 0.000 1.314 22 G CA 1.210 46.366 45.100 0.093 0.000 0.975 22 G HN 2.750 nan 8.290 nan 0.000 0.485 23 G N 0.098 108.952 108.800 0.090 0.000 2.482 23 G HA2 0.282 4.171 3.960 -0.118 0.000 0.214 23 G HA3 0.282 4.171 3.960 -0.118 0.000 0.214 23 G C 1.272 176.223 174.900 0.084 0.000 1.271 23 G CA 0.447 45.601 45.100 0.090 0.000 0.944 23 G HN 1.810 nan 8.290 nan 0.000 0.568 24 G N -0.219 108.630 108.800 0.082 0.000 2.448 24 G HA2 -0.012 3.877 3.960 -0.118 0.000 0.219 24 G HA3 -0.012 3.877 3.960 -0.118 0.000 0.219 24 G C 1.405 176.335 174.900 0.051 0.000 1.127 24 G CA 1.729 46.869 45.100 0.067 0.000 0.766 24 G HN 0.621 nan 8.290 nan 0.000 0.552 25 K N 0.600 121.036 120.400 0.061 0.000 2.393 25 K HA 0.070 4.319 4.320 -0.118 0.000 0.193 25 K C 0.759 177.483 176.600 0.206 0.000 1.026 25 K CA -0.258 56.076 56.287 0.079 0.000 1.064 25 K CB 0.255 32.788 32.500 0.055 0.000 0.833 25 K HN 0.528 nan 8.250 nan 0.000 0.521 26 E N 2.436 122.747 120.200 0.184 0.000 2.694 26 E HA -0.136 4.143 4.350 -0.118 0.000 0.250 26 E C -0.596 176.131 176.600 0.212 0.000 0.963 26 E CA 0.522 57.034 56.400 0.187 0.000 0.949 26 E CB 0.444 30.201 29.700 0.094 0.000 0.911 26 E HN -0.032 nan 8.360 nan 0.000 0.500 27 Q N 3.541 123.524 119.800 0.305 0.000 2.316 27 Q HA 0.190 4.459 4.340 -0.118 0.000 0.264 27 Q C -1.181 175.015 176.000 0.328 0.000 0.987 27 Q CA -0.737 55.272 55.803 0.344 0.000 0.852 27 Q CB 1.606 30.677 28.738 0.555 0.000 1.287 27 Q HN 0.568 nan 8.270 nan 0.000 0.448 28 Y N 1.985 122.366 120.300 0.134 0.000 2.331 28 Y HA 0.476 4.955 4.550 -0.118 0.000 0.338 28 Y C -1.070 174.882 175.900 0.086 0.000 0.976 28 Y CA -1.171 56.977 58.100 0.080 0.000 1.137 28 Y CB 1.181 39.671 38.460 0.049 0.000 1.172 28 Y HN 0.351 nan 8.280 nan 0.000 0.478 29 V N 5.867 125.468 119.914 -0.523 0.000 2.378 29 V HA 0.615 4.665 4.120 -0.118 0.000 0.288 29 V C 0.524 176.132 176.094 -0.810 0.000 1.016 29 V CA 0.535 62.519 62.300 -0.526 0.000 0.840 29 V CB 0.697 32.403 31.823 -0.195 0.000 0.994 29 V HN 1.032 nan 8.190 nan 0.000 0.431 30 E N 4.380 124.126 120.200 -0.757 0.000 2.152 30 E HA -0.079 4.200 4.350 -0.118 0.000 0.192 30 E C 1.149 177.623 176.600 -0.209 0.000 0.983 30 E CA 1.127 57.242 56.400 -0.476 0.000 0.818 30 E CB -0.328 29.225 29.700 -0.245 0.000 0.758 30 E HN 0.883 nan 8.360 nan 0.000 0.467 31 N N 0.574 119.184 118.700 -0.150 0.000 2.406 31 N HA 0.135 4.804 4.740 -0.118 0.000 0.265 31 N C 0.896 176.406 175.510 -0.001 0.000 1.203 31 N CA -0.319 52.695 53.050 -0.060 0.000 0.945 31 N CB 0.601 39.062 38.487 -0.043 0.000 1.165 31 N HN 0.221 nan 8.380 nan 0.000 0.485 32 L N 6.181 127.416 121.223 0.020 0.000 2.079 32 L HA -0.159 4.110 4.340 -0.118 0.000 0.210 32 L C 2.435 179.395 176.870 0.149 0.000 1.081 32 L CA 1.669 56.576 54.840 0.112 0.000 0.752 32 L CB -0.569 41.535 42.059 0.077 0.000 0.896 32 L HN 0.640 nan 8.230 nan 0.000 0.433 33 V N -1.160 118.798 119.914 0.074 0.000 2.295 33 V HA -0.270 3.779 4.120 -0.118 0.000 0.246 33 V C 2.454 178.576 176.094 0.046 0.000 1.049 33 V CA 2.684 65.016 62.300 0.052 0.000 1.024 33 V CB -0.821 31.018 31.823 0.026 0.000 0.648 33 V HN 0.449 nan 8.190 nan 0.000 0.447 34 L N -1.398 119.847 121.223 0.036 0.000 2.027 34 L HA -0.075 4.195 4.340 -0.118 0.000 0.206 34 L C 2.293 179.168 176.870 0.009 0.000 1.074 34 L CA 2.440 57.280 54.840 -0.000 0.000 0.745 34 L CB -0.801 41.235 42.059 -0.037 0.000 0.898 34 L HN 0.696 nan 8.230 nan 0.000 0.433 35 W N 1.091 122.308 121.300 -0.138 0.000 2.321 35 W HA -0.238 4.350 4.660 -0.120 0.000 0.306 35 W C 2.323 178.792 176.519 -0.083 0.000 1.217 35 W CA 2.320 59.582 57.345 -0.138 0.000 1.257 35 W CB -0.192 29.207 29.460 -0.101 0.000 1.145 35 W HN 0.271 nan 8.180 nan 0.000 0.509 36 E N -0.350 119.834 120.200 -0.027 0.000 2.110 36 E HA -0.230 4.049 4.350 -0.118 0.000 0.193 36 E C 1.870 178.351 176.600 -0.198 0.000 0.988 36 E CA 1.322 57.593 56.400 -0.215 0.000 0.804 36 E CB -0.370 29.319 29.700 -0.019 0.000 0.745 36 E HN 0.306 nan 8.360 nan 0.000 0.458 37 N N 0.632 119.269 118.700 -0.104 0.000 2.270 37 N HA -0.076 4.593 4.740 -0.118 0.000 0.181 37 N C 1.819 177.282 175.510 -0.079 0.000 1.016 37 N CA 0.756 53.770 53.050 -0.060 0.000 0.870 37 N CB -0.008 38.471 38.487 -0.012 0.000 0.979 37 N HN 0.215 nan 8.380 nan 0.000 0.431 38 I N 0.956 121.432 120.570 -0.157 0.000 2.252 38 I HA -0.177 3.922 4.170 -0.118 0.000 0.245 38 I C 2.005 178.042 176.117 -0.134 0.000 1.102 38 I CA 0.802 62.016 61.300 -0.144 0.000 1.385 38 I CB -0.140 37.710 38.000 -0.249 0.000 1.064 38 I HN 0.018 nan 8.210 nan 0.000 0.414 39 I N 0.809 121.200 120.570 -0.299 0.000 2.226 39 I HA -0.301 3.798 4.170 -0.118 0.000 0.245 39 I C 2.468 178.528 176.117 -0.095 0.000 1.100 39 I CA 1.493 62.624 61.300 -0.281 0.000 1.374 39 I CB -0.372 37.309 38.000 -0.533 0.000 1.057 39 I HN 0.209 nan 8.210 nan 0.000 0.413 40 K N 0.319 120.668 120.400 -0.085 0.000 2.097 40 K HA -0.132 4.117 4.320 -0.118 0.000 0.205 40 K C 2.151 178.842 176.600 0.150 0.000 1.050 40 K CA 2.023 58.311 56.287 0.002 0.000 0.938 40 K CB -0.418 32.073 32.500 -0.015 0.000 0.718 40 K HN 0.489 nan 8.250 nan 0.000 0.442 41 T N -0.023 114.624 114.554 0.154 0.000 2.737 41 T HA -0.062 4.217 4.350 -0.118 0.000 0.265 41 T C 2.279 177.195 174.700 0.360 0.000 1.038 41 T CA 1.035 63.283 62.100 0.247 0.000 1.144 41 T CB -0.398 68.492 68.868 0.038 0.000 0.866 41 T HN 0.166 nan 8.240 nan 0.000 0.434 42 A N 0.755 123.739 122.820 0.274 0.000 1.940 42 A HA -0.082 4.167 4.320 -0.118 0.000 0.219 42 A C 2.192 179.949 177.584 0.289 0.000 1.176 42 A CA 1.764 53.978 52.037 0.295 0.000 0.631 42 A CB -1.359 17.726 19.000 0.141 0.000 0.814 42 A HN 0.662 nan 8.150 nan 0.000 0.446 43 Y N -0.010 120.344 120.300 0.091 0.000 2.274 43 Y HA -0.262 4.216 4.550 -0.119 0.000 0.290 43 Y C 2.351 178.275 175.900 0.039 0.000 1.145 43 Y CA 1.610 59.737 58.100 0.045 0.000 1.203 43 Y CB -0.528 37.931 38.460 -0.001 0.000 0.984 43 Y HN 0.366 nan 8.280 nan 0.000 0.533 44 C N -0.093 119.291 119.300 0.139 0.000 2.449 44 C HA -0.066 4.323 4.460 -0.118 0.000 0.283 44 C C 1.786 176.614 174.990 -0.269 0.000 1.453 44 C CA 0.648 59.607 59.018 -0.099 0.000 1.779 44 C CB -1.947 25.712 27.740 -0.135 0.000 1.779 44 C HN 0.534 nan 8.230 nan 0.000 0.546 45 F N -0.304 119.682 119.950 0.060 0.000 2.639 45 F HA 0.335 4.792 4.527 -0.117 0.000 0.302 45 F C 1.729 177.535 175.800 0.010 0.000 1.097 45 F CA -0.094 57.949 58.000 0.072 0.000 1.294 45 F CB -0.515 38.560 39.000 0.124 0.000 1.027 45 F HN 0.133 nan 8.300 nan 0.000 0.550 46 I N -0.102 120.496 120.570 0.047 0.000 2.335 46 I HA -0.180 3.919 4.170 -0.118 0.000 0.251 46 I C 1.230 177.353 176.117 0.009 0.000 1.129 46 I CA 1.147 62.438 61.300 -0.015 0.000 1.402 46 I CB -0.549 37.356 38.000 -0.158 0.000 1.069 46 I HN 0.124 nan 8.210 nan 0.000 0.424 47 T N -0.741 113.816 114.554 0.004 0.000 2.859 47 T HA 0.355 4.634 4.350 -0.118 0.000 0.281 47 T C -2.541 172.211 174.700 0.087 0.000 1.005 47 T CA -2.425 59.690 62.100 0.023 0.000 1.025 47 T CB 1.584 70.442 68.868 -0.016 0.000 0.977 47 T HN -0.117 nan 8.240 nan 0.000 0.458 48 P HA 0.123 nan 4.420 nan 0.000 0.253 48 P C -0.688 176.697 177.300 0.142 0.000 1.170 48 P CA 0.234 63.413 63.100 0.132 0.000 0.806 48 P CB -0.023 31.728 31.700 0.085 0.000 0.775 49 S N 1.698 117.544 115.700 0.244 0.000 2.595 49 S HA 0.515 4.914 4.470 -0.118 0.000 0.281 49 S C -0.043 174.778 174.600 0.370 0.000 1.117 49 S CA -0.677 57.648 58.200 0.208 0.000 0.873 49 S CB 1.593 64.832 63.200 0.066 0.000 1.108 49 S HN 0.547 nan 8.310 nan 0.000 0.477 50 S N 0.744 116.605 115.700 0.268 0.000 2.652 50 S HA 0.377 4.777 4.470 -0.118 0.000 0.270 50 S C 0.847 175.669 174.600 0.370 0.000 1.243 50 S CA -0.480 57.934 58.200 0.356 0.000 0.999 50 S CB 0.111 63.439 63.200 0.213 0.000 0.973 50 S HN 0.756 nan 8.310 nan 0.000 0.544 51 Y N 2.296 122.754 120.300 0.263 0.000 2.069 51 Y HA -0.255 4.224 4.550 -0.119 0.000 0.278 51 Y C 2.609 178.532 175.900 0.038 0.000 1.175 51 Y CA 2.891 61.034 58.100 0.071 0.000 1.134 51 Y CB -1.274 37.083 38.460 -0.173 0.000 0.965 51 Y HN 0.877 nan 8.280 nan 0.000 0.498 52 T N -0.795 113.801 114.554 0.070 0.000 2.812 52 T HA -0.085 4.194 4.350 -0.118 0.000 0.264 52 T C 2.131 176.729 174.700 -0.169 0.000 1.042 52 T CA 1.127 63.172 62.100 -0.092 0.000 1.140 52 T CB -1.116 67.769 68.868 0.029 0.000 0.870 52 T HN 0.408 nan 8.240 nan 0.000 0.445 53 A N 1.629 124.400 122.820 -0.082 0.000 2.024 53 A HA 0.272 4.521 4.320 -0.118 0.000 0.220 53 A C 2.612 180.079 177.584 -0.196 0.000 1.164 53 A CA 1.680 53.655 52.037 -0.102 0.000 0.643 53 A CB -1.040 17.940 19.000 -0.034 0.000 0.806 53 A HN 0.639 nan 8.150 nan 0.000 0.451 54 A N -0.799 121.856 122.820 -0.276 0.000 1.935 54 A HA 0.196 4.445 4.320 -0.118 0.000 0.214 54 A C 2.001 179.229 177.584 -0.593 0.000 1.178 54 A CA 1.240 53.011 52.037 -0.442 0.000 0.640 54 A CB -0.459 18.082 19.000 -0.765 0.000 0.825 54 A HN 0.678 nan 8.150 nan 0.000 0.447 55 L N 0.465 121.160 121.223 -0.881 0.000 2.131 55 L HA -0.099 4.170 4.340 -0.118 0.000 0.210 55 L C 1.915 178.357 176.870 -0.713 0.000 1.092 55 L CA 2.261 56.270 54.840 -1.386 0.000 0.759 55 L CB -0.676 40.631 42.059 -1.253 0.000 0.903 55 L HN 0.503 nan 8.230 nan 0.000 0.435 56 E N -0.864 119.070 120.200 -0.444 0.000 2.153 56 E HA -0.188 4.091 4.350 -0.118 0.000 0.194 56 E C 1.781 178.246 176.600 -0.226 0.000 0.988 56 E CA 1.626 57.861 56.400 -0.275 0.000 0.811 56 E CB -0.189 29.397 29.700 -0.191 0.000 0.746 56 E HN 0.732 nan 8.360 nan 0.000 0.466 57 T N -1.722 112.692 114.554 -0.234 0.000 3.100 57 T HA 0.308 4.587 4.350 -0.118 0.000 0.253 57 T C 0.625 175.245 174.700 -0.134 0.000 1.118 57 T CA 0.050 62.062 62.100 -0.148 0.000 1.058 57 T CB 0.291 69.091 68.868 -0.113 0.000 0.953 57 T HN 0.075 nan 8.240 nan 0.000 0.515 58 A N 1.507 124.186 122.820 -0.234 0.000 2.327 58 A HA 0.617 4.866 4.320 -0.118 0.000 0.283 58 A C 0.516 178.015 177.584 -0.142 0.000 1.127 58 A CA -0.727 51.207 52.037 -0.171 0.000 0.810 58 A CB 0.215 19.035 19.000 -0.299 0.000 1.066 58 A HN 0.270 nan 8.150 nan 0.000 0.492 59 N N 0.643 119.299 118.700 -0.074 0.000 2.380 59 N HA 0.287 4.956 4.740 -0.118 0.000 0.255 59 N C -0.490 174.994 175.510 -0.042 0.000 1.158 59 N CA -0.072 52.939 53.050 -0.064 0.000 0.878 59 N CB -0.334 38.121 38.487 -0.053 0.000 1.138 59 N HN 0.682 nan 8.380 nan 0.000 0.509 60 I N -3.844 116.705 120.570 -0.035 0.000 2.892 60 I HA 0.733 4.832 4.170 -0.118 0.000 0.306 60 I C -2.476 173.641 176.117 0.000 0.000 1.078 60 I CA -2.690 58.614 61.300 0.006 0.000 1.032 60 I CB 1.575 39.613 38.000 0.062 0.000 1.229 60 I HN -0.210 nan 8.210 nan 0.000 0.435 61 P HA 0.041 nan 4.420 nan 0.000 0.265 61 P C 0.392 177.730 177.300 0.063 0.000 1.193 61 P CA 0.062 63.176 63.100 0.024 0.000 0.765 61 P CB 0.636 32.355 31.700 0.032 0.000 0.823 62 E N 3.007 123.229 120.200 0.036 0.000 2.273 62 E HA -0.292 3.987 4.350 -0.118 0.000 0.198 62 E C 1.868 178.572 176.600 0.173 0.000 1.002 62 E CA 1.889 58.340 56.400 0.086 0.000 0.828 62 E CB -0.081 29.648 29.700 0.048 0.000 0.747 62 E HN 0.396 nan 8.360 nan 0.000 0.491 63 K N 1.096 121.571 120.400 0.125 0.000 1.991 63 K HA -0.142 4.107 4.320 -0.118 0.000 0.207 63 K C 1.751 178.438 176.600 0.146 0.000 1.045 63 K CA 1.628 57.989 56.287 0.123 0.000 0.937 63 K CB -0.992 31.555 32.500 0.079 0.000 0.720 63 K HN 0.242 nan 8.250 nan 0.000 0.438 64 D N -0.240 120.237 120.400 0.130 0.000 2.087 64 D HA -0.140 4.429 4.640 -0.118 0.000 0.192 64 D C 1.852 178.254 176.300 0.170 0.000 0.993 64 D CA 1.520 55.593 54.000 0.121 0.000 0.828 64 D CB -0.531 40.325 40.800 0.092 0.000 0.968 64 D HN 0.382 nan 8.370 nan 0.000 0.448 65 F N 1.777 121.764 119.950 0.060 0.000 2.147 65 F HA -0.286 4.170 4.527 -0.117 0.000 0.301 65 F C 2.592 178.502 175.800 0.183 0.000 1.084 65 F CA 1.731 59.778 58.000 0.079 0.000 1.268 65 F CB -0.230 38.762 39.000 -0.014 0.000 1.009 65 F HN -0.151 nan 8.300 nan 0.000 0.486 66 S N 0.084 115.975 115.700 0.318 0.000 2.368 66 S HA -0.180 4.219 4.470 -0.118 0.000 0.224 66 S C 1.922 176.651 174.600 0.214 0.000 1.029 66 S CA 1.504 59.900 58.200 0.326 0.000 0.988 66 S CB -0.448 62.943 63.200 0.318 0.000 0.838 66 S HN 0.518 nan 8.310 nan 0.000 0.462 67 N N 0.732 119.519 118.700 0.145 0.000 2.270 67 N HA -0.019 4.650 4.740 -0.118 0.000 0.181 67 N C 1.828 177.400 175.510 0.103 0.000 1.016 67 N CA 1.163 54.278 53.050 0.108 0.000 0.870 67 N CB -0.774 37.758 38.487 0.074 0.000 0.979 67 N HN 0.437 nan 8.380 nan 0.000 0.431 68 C N 0.290 119.628 119.300 0.064 0.000 2.440 68 C HA -0.021 4.368 4.460 -0.118 0.000 0.278 68 C C 2.499 177.534 174.990 0.075 0.000 1.295 68 C CA -0.146 58.898 59.018 0.043 0.000 1.738 68 C CB -1.404 26.321 27.740 -0.024 0.000 1.987 68 C HN 0.350 nan 8.230 nan 0.000 0.492 69 F N 2.041 121.889 119.950 -0.170 0.000 2.146 69 F HA -0.107 4.350 4.527 -0.117 0.000 0.298 69 F C 2.511 178.223 175.800 -0.146 0.000 1.096 69 F CA 1.550 59.419 58.000 -0.218 0.000 1.275 69 F CB -0.390 38.506 39.000 -0.174 0.000 1.008 69 F HN 0.072 nan 8.300 nan 0.000 0.480 70 R N -0.842 119.657 120.500 -0.002 0.000 2.081 70 R HA -0.167 4.102 4.340 -0.118 0.000 0.235 70 R C 2.179 178.388 176.300 -0.152 0.000 1.131 70 R CA 1.812 57.848 56.100 -0.107 0.000 0.960 70 R CB -0.972 29.345 30.300 0.030 0.000 0.856 70 R HN 0.394 nan 8.270 nan 0.000 0.436 71 F N 1.622 121.475 119.950 -0.162 0.000 2.026 71 F HA -0.237 4.220 4.527 -0.118 0.000 0.296 71 F C 1.858 177.529 175.800 -0.216 0.000 1.133 71 F CA 1.651 59.567 58.000 -0.139 0.000 1.188 71 F CB -0.515 38.461 39.000 -0.039 0.000 0.968 71 F HN -0.124 nan 8.300 nan 0.000 0.476 72 L N 0.375 121.534 121.223 -0.105 0.000 2.013 72 L HA -0.305 3.964 4.340 -0.118 0.000 0.212 72 L C 2.620 179.197 176.870 -0.488 0.000 1.073 72 L CA 2.180 56.898 54.840 -0.202 0.000 0.753 72 L CB -0.905 41.092 42.059 -0.105 0.000 0.890 72 L HN 0.215 nan 8.230 nan 0.000 0.432 73 K N 0.520 120.545 120.400 -0.626 0.000 2.026 73 K HA -0.236 4.013 4.320 -0.118 0.000 0.208 73 K C 2.095 178.359 176.600 -0.561 0.000 1.048 73 K CA 1.860 57.791 56.287 -0.593 0.000 0.929 73 K CB -0.057 31.987 32.500 -0.760 0.000 0.713 73 K HN 0.531 nan 8.250 nan 0.000 0.439 74 E N -0.219 119.606 120.200 -0.625 0.000 2.150 74 E HA -0.168 4.111 4.350 -0.118 0.000 0.193 74 E C 1.110 176.997 176.600 -1.187 0.000 0.985 74 E CA 1.094 57.045 56.400 -0.749 0.000 0.814 74 E CB -0.186 29.205 29.700 -0.514 0.000 0.752 74 E HN 0.296 nan 8.360 nan 0.000 0.466 75 N N 0.183 118.186 118.700 -1.162 0.000 2.398 75 N HA -0.000 4.669 4.740 -0.118 0.000 0.188 75 N C -0.556 174.255 175.510 -1.166 0.000 1.122 75 N CA 0.388 52.623 53.050 -1.359 0.000 0.866 75 N CB 0.125 37.481 38.487 -1.885 0.000 0.970 75 N HN 0.118 nan 8.380 nan 0.000 0.462 76 F N -1.178 118.435 119.950 -0.562 0.000 3.074 76 F HA -0.225 4.231 4.527 -0.119 0.000 0.289 76 F C 0.592 176.363 175.800 -0.048 0.000 0.863 76 F CA -0.195 57.658 58.000 -0.246 0.000 1.121 76 F CB -2.803 36.116 39.000 -0.135 0.000 1.169 76 F HN 0.019 nan 8.300 nan 0.000 0.570 77 F N 0.290 120.254 119.950 0.024 0.000 2.456 77 F HA 0.211 4.665 4.527 -0.121 0.000 0.298 77 F C 1.625 177.391 175.800 -0.056 0.000 1.104 77 F CA 0.415 58.420 58.000 0.010 0.000 1.435 77 F CB -0.135 38.831 39.000 -0.057 0.000 1.078 77 F HN 0.139 nan 8.300 nan 0.000 0.546 78 I N -0.424 120.178 120.570 0.052 0.000 2.509 78 I HA 0.602 4.701 4.170 -0.118 0.000 0.293 78 I C -0.625 175.535 176.117 0.071 0.000 1.020 78 I CA -1.170 60.113 61.300 -0.028 0.000 1.088 78 I CB 2.300 40.118 38.000 -0.303 0.000 1.267 78 I HN -0.072 nan 8.210 nan 0.000 0.430 79 I N 1.840 122.485 120.570 0.125 0.000 3.042 79 I HA 0.722 4.821 4.170 -0.118 0.000 0.310 79 I C -2.796 173.268 176.117 -0.088 0.000 1.117 79 I CA -2.888 58.466 61.300 0.090 0.000 1.003 79 I CB 1.825 39.934 38.000 0.181 0.000 1.228 79 I HN 0.255 nan 8.210 nan 0.000 0.443 80 P HA 0.035 nan 4.420 nan 0.000 0.262 80 P C 0.946 178.014 177.300 -0.387 0.000 1.182 80 P CA 0.402 63.093 63.100 -0.680 0.000 0.761 80 P CB 0.767 31.786 31.700 -1.136 0.000 0.795 81 G N 2.662 111.326 108.800 -0.228 0.000 2.499 81 G HA2 -0.330 3.559 3.960 -0.118 0.000 0.221 81 G HA3 -0.330 3.559 3.960 -0.118 0.000 0.221 81 G C 1.510 176.397 174.900 -0.021 0.000 1.109 81 G CA 1.033 46.096 45.100 -0.061 0.000 0.749 81 G HN 0.583 nan 8.290 nan 0.000 0.568 82 E N 0.237 120.397 120.200 -0.066 0.000 2.274 82 E HA -0.038 4.241 4.350 -0.118 0.000 0.194 82 E C 1.829 178.562 176.600 0.222 0.000 0.996 82 E CA 0.515 56.950 56.400 0.058 0.000 0.840 82 E CB -0.654 29.076 29.700 0.050 0.000 0.772 82 E HN 0.540 nan 8.360 nan 0.000 0.491 83 Y N 0.195 120.489 120.300 -0.010 0.000 2.584 83 Y HA 0.195 4.675 4.550 -0.117 0.000 0.317 83 Y C 0.908 176.836 175.900 0.046 0.000 1.208 83 Y CA 0.031 58.124 58.100 -0.012 0.000 1.299 83 Y CB -0.743 37.705 38.460 -0.020 0.000 1.047 83 Y HN 0.161 nan 8.280 nan 0.000 0.506 84 N N 1.284 120.114 118.700 0.215 0.000 2.818 84 N HA 0.134 4.803 4.740 -0.118 0.000 0.301 84 N C -1.144 174.474 175.510 0.181 0.000 1.821 84 N CA -0.104 53.065 53.050 0.198 0.000 0.930 84 N CB -0.144 38.436 38.487 0.156 0.000 1.263 84 N HN 0.026 nan 8.380 nan 0.000 0.487 90 N N 0.813 119.421 118.700 -0.153 0.000 2.381 90 N HA 0.036 4.705 4.740 -0.118 0.000 0.241 90 N C 1.449 176.806 175.510 -0.254 0.000 1.279 90 N CA 0.372 53.307 53.050 -0.192 0.000 0.896 90 N CB 0.617 38.978 38.487 -0.210 0.000 1.118 90 N HN 0.320 nan 8.380 nan 0.000 0.438 91 R N 0.898 121.206 120.500 -0.321 0.000 2.189 91 R HA -0.095 4.174 4.340 -0.118 0.000 0.218 91 R C 0.246 176.326 176.300 -0.368 0.000 1.074 91 R CA 1.400 57.273 56.100 -0.379 0.000 0.991 91 R CB -0.306 29.688 30.300 -0.509 0.000 0.883 91 R HN 0.597 nan 8.270 nan 0.000 0.457 92 Y N 1.885 122.090 120.300 -0.158 0.000 2.571 92 Y HA 0.224 4.702 4.550 -0.120 0.000 0.275 92 Y C 2.019 177.666 175.900 -0.420 0.000 1.179 92 Y CA -0.254 57.766 58.100 -0.134 0.000 1.242 92 Y CB 0.315 38.813 38.460 0.063 0.000 1.126 92 Y HN 0.197 nan 8.280 nan 0.000 0.524 93 S N -0.196 115.240 115.700 -0.439 0.000 2.383 93 S HA -0.229 4.171 4.470 -0.118 0.000 0.229 93 S C 2.139 176.591 174.600 -0.246 0.000 1.030 93 S CA 0.834 58.664 58.200 -0.615 0.000 1.002 93 S CB -0.095 62.899 63.200 -0.343 0.000 0.829 93 S HN 0.344 nan 8.310 nan 0.000 0.467 94 R N 2.198 122.639 120.500 -0.099 0.000 2.097 94 R HA -0.018 4.251 4.340 -0.118 0.000 0.236 94 R C 2.080 178.395 176.300 0.026 0.000 1.135 94 R CA 1.589 57.681 56.100 -0.014 0.000 0.934 94 R CB -1.452 28.840 30.300 -0.015 0.000 0.846 94 R HN 0.508 nan 8.270 nan 0.000 0.431 95 N N 0.544 119.265 118.700 0.034 0.000 2.258 95 N HA -0.161 4.508 4.740 -0.118 0.000 0.187 95 N C 1.680 177.118 175.510 -0.120 0.000 1.012 95 N CA 0.964 53.959 53.050 -0.090 0.000 0.870 95 N CB -0.368 38.100 38.487 -0.031 0.000 0.977 95 N HN 0.110 nan 8.380 nan 0.000 0.434 96 F N 1.361 121.261 119.950 -0.082 0.000 2.091 96 F HA -0.085 4.369 4.527 -0.122 0.000 0.299 96 F C 2.306 178.098 175.800 -0.013 0.000 1.103 96 F CA 0.482 58.500 58.000 0.030 0.000 1.228 96 F CB -0.986 38.074 39.000 0.100 0.000 0.984 96 F HN 0.005 nan 8.300 nan 0.000 0.477 97 L N -1.130 120.221 121.223 0.214 0.000 2.083 97 L HA -0.260 4.009 4.340 -0.118 0.000 0.209 97 L C 2.500 179.323 176.870 -0.079 0.000 1.083 97 L CA 1.609 56.552 54.840 0.171 0.000 0.752 97 L CB -0.865 41.343 42.059 0.248 0.000 0.899 97 L HN 0.196 nan 8.230 nan 0.000 0.433 98 H N -0.319 118.621 119.070 -0.217 0.000 2.270 98 H HA -0.230 4.260 4.556 -0.110 0.000 0.299 98 H C 2.139 177.328 175.328 -0.232 0.000 1.077 98 H CA 2.133 58.023 56.048 -0.264 0.000 1.294 98 H CB -0.358 29.165 29.762 -0.398 0.000 1.371 98 H HN 0.170 nan 8.280 nan 0.000 0.491 99 Y N 1.035 121.118 120.300 -0.362 0.000 2.128 99 Y HA -0.244 4.234 4.550 -0.120 0.000 0.284 99 Y C 2.880 178.549 175.900 -0.386 0.000 1.154 99 Y CA 1.574 59.298 58.100 -0.627 0.000 1.149 99 Y CB -1.043 37.017 38.460 -0.667 0.000 0.976 99 Y HN 0.388 nan 8.280 nan 0.000 0.505 100 Q N -0.133 119.598 119.800 -0.114 0.000 2.112 100 Q HA -0.217 4.052 4.340 -0.118 0.000 0.206 100 Q C 2.385 178.302 176.000 -0.140 0.000 0.987 100 Q CA 2.234 58.018 55.803 -0.032 0.000 0.858 100 Q CB -0.473 28.403 28.738 0.229 0.000 0.905 100 Q HN 0.624 nan 8.270 nan 0.000 0.420 101 S N -0.555 114.868 115.700 -0.463 0.000 2.469 101 S HA -0.155 4.244 4.470 -0.118 0.000 0.238 101 S C 1.027 175.442 174.600 -0.309 0.000 0.998 101 S CA 0.833 58.697 58.200 -0.559 0.000 0.957 101 S CB -0.209 62.521 63.200 -0.784 0.000 0.764 101 S HN 0.380 nan 8.310 nan 0.000 0.514 102 Y N 1.732 121.839 120.300 -0.321 0.000 2.625 102 Y HA 0.466 4.945 4.550 -0.118 0.000 0.285 102 Y C 1.672 177.071 175.900 -0.835 0.000 1.168 102 Y CA -0.635 57.291 58.100 -0.291 0.000 1.250 102 Y CB 0.012 38.433 38.460 -0.065 0.000 1.130 102 Y HN 0.359 nan 8.280 nan 0.000 0.526 103 G N 0.258 108.313 108.800 -1.241 0.000 2.179 103 G HA2 -0.184 3.705 3.960 -0.118 0.000 0.257 103 G HA3 -0.184 3.705 3.960 -0.118 0.000 0.257 103 G C 0.304 174.876 174.900 -0.547 0.000 1.010 103 G CA 0.214 44.367 45.100 -1.578 0.000 0.736 103 G HN 0.650 nan 8.290 nan 0.000 0.513 104 A N -0.722 121.870 122.820 -0.381 0.000 2.269 104 A HA 0.768 5.017 4.320 -0.118 0.000 0.327 104 A C 0.273 177.443 177.584 -0.690 0.000 1.112 104 A CA -0.372 51.430 52.037 -0.391 0.000 0.865 104 A CB 0.833 19.637 19.000 -0.326 0.000 1.227 104 A HN 0.456 nan 8.150 nan 0.000 0.498 105 N N 0.543 118.741 118.700 -0.837 0.000 2.462 105 N HA 0.305 4.974 4.740 -0.118 0.000 0.242 105 N C -2.130 172.945 175.510 -0.725 0.000 1.010 105 N CA -2.068 50.314 53.050 -1.112 0.000 0.939 105 N CB 1.156 39.120 38.487 -0.872 0.000 1.127 105 N HN 0.108 nan 8.380 nan 0.000 0.509 106 P HA -0.238 nan 4.420 nan 0.000 0.214 106 P C 1.443 178.242 177.300 -0.836 0.000 1.172 106 P CA 1.224 63.814 63.100 -0.850 0.000 0.925 106 P CB 0.320 31.286 31.700 -1.223 0.000 0.793 107 V N -0.741 118.789 119.914 -0.640 0.000 2.231 107 V HA -0.292 3.757 4.120 -0.118 0.000 0.250 107 V C 2.535 178.449 176.094 -0.299 0.000 1.058 107 V CA 2.002 64.101 62.300 -0.335 0.000 1.022 107 V CB -1.506 30.220 31.823 -0.161 0.000 0.640 107 V HN 0.076 nan 8.190 nan 0.000 0.445 108 L N -0.610 120.418 121.223 -0.325 0.000 1.990 108 L HA -0.213 4.056 4.340 -0.118 0.000 0.213 108 L C 2.502 179.181 176.870 -0.319 0.000 1.072 108 L CA 1.539 56.213 54.840 -0.277 0.000 0.755 108 L CB -0.685 41.207 42.059 -0.278 0.000 0.889 108 L HN 0.203 nan 8.230 nan 0.000 0.432 109 V N -0.644 118.990 119.914 -0.466 0.000 2.255 109 V HA -0.353 3.696 4.120 -0.118 0.000 0.247 109 V C 2.483 178.292 176.094 -0.475 0.000 1.051 109 V CA 2.058 64.018 62.300 -0.567 0.000 1.018 109 V CB -0.509 30.673 31.823 -1.069 0.000 0.641 109 V HN 0.461 nan 8.190 nan 0.000 0.445 110 Q N 0.836 120.364 119.800 -0.453 0.000 2.112 110 Q HA -0.224 4.045 4.340 -0.118 0.000 0.206 110 Q C 1.905 177.793 176.000 -0.187 0.000 0.987 110 Q CA 2.799 58.444 55.803 -0.264 0.000 0.858 110 Q CB -1.027 27.666 28.738 -0.076 0.000 0.905 110 Q HN 0.800 nan 8.270 nan 0.000 0.420 111 D N -0.017 120.286 120.400 -0.162 0.000 2.123 111 D HA -0.199 4.370 4.640 -0.118 0.000 0.196 111 D C 1.751 177.986 176.300 -0.108 0.000 0.992 111 D CA 1.754 55.691 54.000 -0.105 0.000 0.833 111 D CB -0.478 40.264 40.800 -0.096 0.000 0.954 111 D HN 0.449 nan 8.370 nan 0.000 0.455 112 K N -0.429 119.884 120.400 -0.144 0.000 2.097 112 K HA 0.028 4.277 4.320 -0.118 0.000 0.206 112 K C 2.438 178.979 176.600 -0.098 0.000 1.049 112 K CA 0.803 57.017 56.287 -0.122 0.000 0.933 112 K CB -0.168 32.242 32.500 -0.149 0.000 0.717 112 K HN 0.377 nan 8.250 nan 0.000 0.442 113 L N 1.119 122.269 121.223 -0.123 0.000 2.056 113 L HA -0.172 4.097 4.340 -0.118 0.000 0.207 113 L C 2.645 179.476 176.870 -0.064 0.000 1.078 113 L CA 1.226 56.011 54.840 -0.093 0.000 0.749 113 L CB -0.377 41.599 42.059 -0.138 0.000 0.901 113 L HN 0.172 nan 8.230 nan 0.000 0.433 114 K N 0.313 120.670 120.400 -0.072 0.000 2.097 114 K HA -0.153 4.096 4.320 -0.118 0.000 0.206 114 K C 1.406 178.002 176.600 -0.006 0.000 1.049 114 K CA 1.376 57.647 56.287 -0.027 0.000 0.933 114 K CB 0.060 32.555 32.500 -0.009 0.000 0.717 114 K HN 0.306 nan 8.250 nan 0.000 0.442 115 N N 0.515 119.205 118.700 -0.016 0.000 2.383 115 N HA 0.039 4.708 4.740 -0.118 0.000 0.192 115 N C -0.357 175.157 175.510 0.006 0.000 1.141 115 N CA 0.315 53.363 53.050 -0.004 0.000 0.851 115 N CB 0.567 39.045 38.487 -0.014 0.000 0.976 115 N HN 0.186 nan 8.380 nan 0.000 0.465 116 A N 0.780 123.605 122.820 0.009 0.000 2.279 116 A HA 0.470 4.719 4.320 -0.118 0.000 0.303 116 A C 0.232 177.846 177.584 0.050 0.000 1.108 116 A CA -0.475 51.582 52.037 0.032 0.000 0.830 116 A CB 1.085 20.105 19.000 0.034 0.000 1.106 116 A HN 0.113 nan 8.150 nan 0.000 0.493 117 K N 1.489 121.933 120.400 0.074 0.000 2.507 117 K HA 0.591 4.840 4.320 -0.118 0.000 0.252 117 K C -1.909 174.759 176.600 0.112 0.000 0.943 117 K CA -0.363 55.974 56.287 0.082 0.000 0.808 117 K CB 1.635 34.187 32.500 0.085 0.000 1.142 117 K HN 0.442 nan 8.250 nan 0.000 0.426 118 V N 3.984 123.957 119.914 0.097 0.000 2.628 118 V HA 0.427 4.476 4.120 -0.118 0.000 0.306 118 V C -0.634 175.506 176.094 0.076 0.000 1.045 118 V CA -0.943 61.426 62.300 0.115 0.000 0.905 118 V CB 1.926 33.809 31.823 0.101 0.000 0.997 118 V HN 0.543 nan 8.190 nan 0.000 0.436 119 V N 5.556 125.517 119.914 0.078 0.000 2.417 119 V HA 0.481 4.530 4.120 -0.118 0.000 0.291 119 V C -0.188 175.869 176.094 -0.062 0.000 1.024 119 V CA -0.382 61.878 62.300 -0.066 0.000 0.861 119 V CB 1.772 33.400 31.823 -0.325 0.000 0.985 119 V HN 0.648 nan 8.190 nan 0.000 0.436 120 I N 6.294 126.818 120.570 -0.076 0.000 2.337 120 I HA 0.269 4.368 4.170 -0.118 0.000 0.285 120 I C -0.617 175.444 176.117 -0.093 0.000 1.041 120 I CA -0.559 60.714 61.300 -0.045 0.000 1.199 120 I CB 1.409 39.402 38.000 -0.011 0.000 1.370 120 I HN 0.369 nan 8.210 nan 0.000 0.470 121 L N 6.715 127.872 121.223 -0.110 0.000 2.283 121 L HA 0.575 4.844 4.340 -0.118 0.000 0.287 121 L C 0.509 177.338 176.870 -0.067 0.000 1.073 121 L CA 0.374 55.130 54.840 -0.139 0.000 0.822 121 L CB 0.514 42.464 42.059 -0.181 0.000 1.186 121 L HN 0.767 nan 8.230 nan 0.000 0.436 122 G N 3.429 112.198 108.800 -0.052 0.000 3.439 122 G HA2 -0.184 3.705 3.960 -0.118 0.000 0.684 122 G HA3 -0.184 3.705 3.960 -0.118 0.000 0.684 122 G C -0.027 174.878 174.900 0.009 0.000 1.005 122 G CA -0.382 44.710 45.100 -0.014 0.000 0.837 122 G HN 0.747 nan 8.290 nan 0.000 0.470 123 C N 3.811 123.130 119.300 0.032 0.000 2.336 123 C HA 0.612 5.001 4.460 -0.118 0.000 0.332 123 C C 1.985 177.024 174.990 0.081 0.000 1.375 123 C CA 0.064 59.115 59.018 0.056 0.000 1.785 123 C CB -1.037 26.750 27.740 0.077 0.000 2.407 123 C HN 1.145 nan 8.230 nan 0.000 0.562 124 G N 0.910 109.751 108.800 0.069 0.000 2.803 124 G HA2 0.378 4.267 3.960 -0.118 0.000 0.177 124 G HA3 0.378 4.267 3.960 -0.118 0.000 0.177 124 G C 1.369 176.303 174.900 0.056 0.000 1.629 124 G CA 0.617 45.766 45.100 0.082 0.000 1.077 124 G HN 0.413 nan 8.290 nan 0.000 0.556 125 G N -0.503 108.344 108.800 0.077 0.000 2.418 125 G HA2 -0.129 3.760 3.960 -0.118 0.000 0.217 125 G HA3 -0.129 3.760 3.960 -0.118 0.000 0.217 125 G C 1.623 176.573 174.900 0.082 0.000 1.158 125 G CA 0.989 46.131 45.100 0.071 0.000 0.771 125 G HN 0.308 nan 8.290 nan 0.000 0.545 126 I N 1.731 122.356 120.570 0.092 0.000 2.133 126 I HA -0.046 4.053 4.170 -0.118 0.000 0.238 126 I C 3.101 179.259 176.117 0.069 0.000 1.074 126 I CA 1.453 62.799 61.300 0.077 0.000 1.342 126 I CB -1.668 36.372 38.000 0.067 0.000 1.053 126 I HN 0.233 nan 8.210 nan 0.000 0.404 127 G N 1.153 109.983 108.800 0.050 0.000 2.501 127 G HA2 -0.286 3.603 3.960 -0.118 0.000 0.220 127 G HA3 -0.286 3.603 3.960 -0.118 0.000 0.220 127 G C 1.555 176.470 174.900 0.025 0.000 1.114 127 G CA 0.605 45.727 45.100 0.037 0.000 0.757 127 G HN 0.369 nan 8.290 nan 0.000 0.559 128 N N 0.260 118.969 118.700 0.015 0.000 2.092 128 N HA -0.095 4.574 4.740 -0.118 0.000 0.189 128 N C 1.938 177.427 175.510 -0.035 0.000 1.040 128 N CA 1.127 54.141 53.050 -0.060 0.000 0.845 128 N CB -0.168 38.235 38.487 -0.140 0.000 1.017 128 N HN 0.384 nan 8.380 nan 0.000 0.426 129 H N 0.007 119.032 119.070 -0.076 0.000 2.389 129 H HA 0.031 4.524 4.556 -0.106 0.000 0.299 129 H C 2.150 177.457 175.328 -0.035 0.000 1.081 129 H CA 1.031 57.044 56.048 -0.059 0.000 1.345 129 H CB -0.182 29.547 29.762 -0.055 0.000 1.393 129 H HN -0.023 nan 8.280 nan 0.000 0.520 130 V N 0.456 120.431 119.914 0.102 0.000 2.287 130 V HA -0.290 3.759 4.120 -0.118 0.000 0.248 130 V C 2.483 178.600 176.094 0.037 0.000 1.053 130 V CA 2.087 64.422 62.300 0.060 0.000 1.027 130 V CB -0.759 31.097 31.823 0.054 0.000 0.646 130 V HN 0.637 nan 8.190 nan 0.000 0.447 131 S N 0.050 115.764 115.700 0.024 0.000 2.399 131 S HA -0.155 4.244 4.470 -0.118 0.000 0.231 131 S C 1.869 176.471 174.600 0.004 0.000 1.022 131 S CA 1.655 59.865 58.200 0.015 0.000 0.983 131 S CB -0.613 62.593 63.200 0.010 0.000 0.803 131 S HN 0.375 nan 8.310 nan 0.000 0.480 132 V N 2.041 121.939 119.914 -0.026 0.000 2.453 132 V HA -0.047 4.002 4.120 -0.118 0.000 0.247 132 V C 2.511 178.598 176.094 -0.011 0.000 1.048 132 V CA 0.954 63.230 62.300 -0.040 0.000 1.049 132 V CB -0.822 30.934 31.823 -0.113 0.000 0.672 132 V HN 0.409 nan 8.190 nan 0.000 0.457 133 I N 0.165 120.735 120.570 -0.000 0.000 2.133 133 I HA -0.188 3.911 4.170 -0.118 0.000 0.238 133 I C 2.464 178.603 176.117 0.036 0.000 1.074 133 I CA 1.766 63.077 61.300 0.018 0.000 1.342 133 I CB -1.137 36.877 38.000 0.023 0.000 1.053 133 I HN 0.264 nan 8.210 nan 0.000 0.404 134 L N 0.721 121.968 121.223 0.040 0.000 2.012 134 L HA -0.218 4.051 4.340 -0.118 0.000 0.210 134 L C 2.895 179.797 176.870 0.053 0.000 1.073 134 L CA 1.562 56.432 54.840 0.049 0.000 0.748 134 L CB -0.910 41.180 42.059 0.050 0.000 0.891 134 L HN 0.212 nan 8.230 nan 0.000 0.431 135 A N 0.701 123.551 122.820 0.050 0.000 1.859 135 A HA -0.269 3.981 4.320 -0.118 0.000 0.217 135 A C 2.409 180.054 177.584 0.102 0.000 1.198 135 A CA 2.810 54.885 52.037 0.063 0.000 0.629 135 A CB -1.277 17.750 19.000 0.045 0.000 0.830 135 A HN 0.540 nan 8.150 nan 0.000 0.446 136 T N -3.228 111.382 114.554 0.093 0.000 2.977 136 T HA -0.030 4.249 4.350 -0.118 0.000 0.271 136 T C 1.698 176.534 174.700 0.227 0.000 1.105 136 T CA 1.629 63.812 62.100 0.138 0.000 1.116 136 T CB -0.301 68.612 68.868 0.075 0.000 0.878 136 T HN 0.222 nan 8.240 nan 0.000 0.509 137 S N 0.334 116.119 115.700 0.142 0.000 2.527 137 S HA 0.419 4.818 4.470 -0.118 0.000 0.222 137 S C 1.616 176.143 174.600 -0.122 0.000 0.985 137 S CA 0.460 58.717 58.200 0.095 0.000 0.921 137 S CB -0.142 63.101 63.200 0.072 0.000 0.772 137 S HN 0.990 nan 8.310 nan 0.000 0.529 138 G N 1.104 109.875 108.800 -0.048 0.000 2.148 138 G HA2 -0.144 3.745 3.960 -0.118 0.000 0.157 138 G HA3 -0.144 3.745 3.960 -0.118 0.000 0.157 138 G C -0.078 174.766 174.900 -0.094 0.000 1.012 138 G CA -0.693 44.260 45.100 -0.245 0.000 0.677 138 G HN 0.330 nan 8.290 nan 0.000 0.506 139 I N 2.036 122.599 120.570 -0.012 0.000 2.533 139 I HA 0.234 4.333 4.170 -0.118 0.000 0.284 139 I C 2.004 178.139 176.117 0.031 0.000 1.109 139 I CA 1.102 62.408 61.300 0.011 0.000 1.412 139 I CB 0.572 38.594 38.000 0.036 0.000 1.396 139 I HN 0.128 nan 8.210 nan 0.000 0.543 140 G N 6.130 114.947 108.800 0.027 0.000 2.453 140 G HA2 -0.155 3.734 3.960 -0.118 0.000 0.215 140 G HA3 -0.155 3.734 3.960 -0.118 0.000 0.215 140 G C 0.601 175.526 174.900 0.042 0.000 1.201 140 G CA 0.295 45.417 45.100 0.038 0.000 0.784 140 G HN 0.663 nan 8.290 nan 0.000 0.545 141 E N -0.595 119.630 120.200 0.042 0.000 2.248 141 E HA 0.579 4.858 4.350 -0.118 0.000 0.267 141 E C -1.327 175.298 176.600 0.041 0.000 0.877 141 E CA -0.624 55.800 56.400 0.040 0.000 0.759 141 E CB 1.690 31.414 29.700 0.040 0.000 1.182 141 E HN 0.112 nan 8.360 nan 0.000 0.418 142 I N 4.756 125.346 120.570 0.033 0.000 2.498 142 I HA 0.349 4.448 4.170 -0.118 0.000 0.290 142 I C -0.642 175.481 176.117 0.011 0.000 1.032 142 I CA -0.994 60.322 61.300 0.027 0.000 1.073 142 I CB 1.600 39.617 38.000 0.028 0.000 1.251 142 I HN 0.394 nan 8.210 nan 0.000 0.426 143 I N 7.031 127.597 120.570 -0.007 0.000 2.354 143 I HA 0.358 4.457 4.170 -0.118 0.000 0.286 143 I C -0.189 175.897 176.117 -0.052 0.000 1.007 143 I CA -0.517 60.763 61.300 -0.033 0.000 1.167 143 I CB 1.198 39.161 38.000 -0.061 0.000 1.320 143 I HN 0.392 nan 8.210 nan 0.000 0.458 144 L N 7.116 128.317 121.223 -0.035 0.000 2.260 144 L HA 0.475 4.744 4.340 -0.118 0.000 0.289 144 L C -0.017 176.821 176.870 -0.053 0.000 1.057 144 L CA -0.161 54.660 54.840 -0.032 0.000 0.811 144 L CB 0.791 42.849 42.059 -0.001 0.000 1.184 144 L HN 0.424 nan 8.230 nan 0.000 0.429 145 I N 3.865 124.388 120.570 -0.078 0.000 2.405 145 I HA 0.369 4.468 4.170 -0.118 0.000 0.280 145 I C -0.850 175.228 176.117 -0.065 0.000 1.027 145 I CA -0.037 61.205 61.300 -0.097 0.000 1.161 145 I CB 1.198 39.092 38.000 -0.176 0.000 1.300 145 I HN 0.554 nan 8.210 nan 0.000 0.463 146 D N 4.524 124.902 120.400 -0.037 0.000 2.812 146 D HA 0.103 4.672 4.640 -0.118 0.000 0.210 146 D C -1.026 175.270 176.300 -0.007 0.000 1.260 146 D CA -0.408 53.584 54.000 -0.013 0.000 0.817 146 D CB 1.680 42.488 40.800 0.014 0.000 1.694 146 D HN 0.362 nan 8.370 nan 0.000 0.530 147 N N 2.271 120.969 118.700 -0.003 0.000 2.458 147 N HA 0.217 4.886 4.740 -0.118 0.000 0.274 147 N C -1.299 174.214 175.510 0.005 0.000 1.242 147 N CA -0.278 52.770 53.050 -0.003 0.000 0.904 147 N CB 0.399 38.882 38.487 -0.006 0.000 1.206 147 N HN 0.238 nan 8.380 nan 0.000 0.510 148 D N -0.441 119.965 120.400 0.011 0.000 2.384 148 D HA 0.391 4.960 4.640 -0.118 0.000 0.250 148 D C -0.486 175.813 176.300 -0.002 0.000 1.029 148 D CA -0.217 53.791 54.000 0.013 0.000 0.990 148 D CB 0.959 41.777 40.800 0.030 0.000 1.175 148 D HN -0.017 nan 8.370 nan 0.000 0.532 149 Q N 0.047 119.841 119.800 -0.010 0.000 2.306 149 Q HA 0.552 4.821 4.340 -0.118 0.000 0.265 149 Q C -0.646 175.329 176.000 -0.041 0.000 1.022 149 Q CA -0.522 55.258 55.803 -0.038 0.000 0.853 149 Q CB 1.931 30.647 28.738 -0.037 0.000 1.327 149 Q HN 0.364 nan 8.270 nan 0.000 0.449 150 I N 1.957 122.463 120.570 -0.106 0.000 2.556 150 I HA 0.092 4.191 4.170 -0.118 0.000 0.284 150 I C 0.534 176.617 176.117 -0.058 0.000 1.114 150 I CA 0.223 61.454 61.300 -0.116 0.000 1.418 150 I CB 0.485 38.280 38.000 -0.341 0.000 1.394 150 I HN 0.501 nan 8.210 nan 0.000 0.552 151 E N 3.827 124.026 120.200 -0.002 0.000 2.396 151 E HA 0.229 4.508 4.350 -0.118 0.000 0.251 151 E C 0.281 176.893 176.600 0.021 0.000 0.949 151 E CA -0.666 55.736 56.400 0.003 0.000 0.834 151 E CB 0.839 30.547 29.700 0.013 0.000 1.309 151 E HN 0.695 nan 8.360 nan 0.000 0.405 152 N N -0.849 117.862 118.700 0.018 0.000 2.290 152 N HA -0.151 4.518 4.740 -0.118 0.000 0.179 152 N C 1.546 177.080 175.510 0.040 0.000 1.016 152 N CA 1.211 54.277 53.050 0.028 0.000 0.871 152 N CB -0.217 38.279 38.487 0.015 0.000 0.987 152 N HN 0.404 nan 8.380 nan 0.000 0.431 153 T N -2.440 112.132 114.554 0.032 0.000 3.077 153 T HA -0.003 4.276 4.350 -0.118 0.000 0.269 153 T C 1.147 175.876 174.700 0.048 0.000 1.146 153 T CA 0.670 62.789 62.100 0.031 0.000 1.091 153 T CB -0.365 68.513 68.868 0.017 0.000 0.892 153 T HN 0.175 nan 8.240 nan 0.000 0.533 154 N N 0.872 119.618 118.700 0.077 0.000 2.422 154 N HA 0.208 4.877 4.740 -0.118 0.000 0.181 154 N C 1.201 176.785 175.510 0.124 0.000 1.080 154 N CA 0.216 53.335 53.050 0.115 0.000 0.893 154 N CB -0.120 38.477 38.487 0.182 0.000 0.973 154 N HN 0.453 nan 8.380 nan 0.000 0.456 155 L N 0.495 121.784 121.223 0.110 0.000 2.737 155 L HA 0.026 4.295 4.340 -0.118 0.000 0.246 155 L C 1.325 178.223 176.870 0.046 0.000 1.153 155 L CA 0.393 55.291 54.840 0.096 0.000 0.920 155 L CB -0.435 41.676 42.059 0.088 0.000 1.090 155 L HN 0.050 nan 8.230 nan 0.000 0.430 156 T N -0.606 113.967 114.554 0.033 0.000 2.953 156 T HA 0.004 4.283 4.350 -0.118 0.000 0.247 156 T C 1.779 176.470 174.700 -0.015 0.000 1.029 156 T CA 0.919 63.024 62.100 0.008 0.000 1.144 156 T CB 0.229 69.103 68.868 0.010 0.000 0.870 156 T HN 0.295 nan 8.240 nan 0.000 0.446 157 R N 0.749 121.240 120.500 -0.014 0.000 2.373 157 R HA 0.292 4.561 4.340 -0.118 0.000 0.221 157 R C 0.665 176.975 176.300 0.016 0.000 0.893 157 R CA 0.056 56.144 56.100 -0.020 0.000 1.049 157 R CB 0.328 30.596 30.300 -0.054 0.000 1.119 157 R HN 0.266 nan 8.270 nan 0.000 0.535 158 Q N 1.398 121.161 119.800 -0.063 0.000 3.027 158 Q HA 0.077 4.346 4.340 -0.118 0.000 0.260 158 Q C 0.698 176.493 176.000 -0.341 0.000 1.379 158 Q CA -0.062 55.576 55.803 -0.276 0.000 1.038 158 Q CB 1.126 29.619 28.738 -0.408 0.000 1.578 158 Q HN 0.042 nan 8.270 nan 0.000 0.571 159 V N 2.339 122.126 119.914 -0.212 0.000 2.764 159 V HA -0.251 3.798 4.120 -0.118 0.000 0.261 159 V C 1.344 177.307 176.094 -0.219 0.000 1.108 159 V CA 1.800 63.976 62.300 -0.206 0.000 1.129 159 V CB -0.079 31.553 31.823 -0.318 0.000 0.701 159 V HN 0.674 nan 8.190 nan 0.000 0.495 160 L N -0.841 120.176 121.223 -0.342 0.000 2.592 160 L HA 0.251 4.520 4.340 -0.118 0.000 0.227 160 L C -0.052 176.909 176.870 0.152 0.000 1.127 160 L CA -0.242 54.505 54.840 -0.155 0.000 0.884 160 L CB -0.137 41.827 42.059 -0.159 0.000 1.065 160 L HN 0.191 nan 8.230 nan 0.000 0.457 161 F N -0.802 119.138 119.950 -0.017 0.000 2.450 161 F HA 0.500 4.963 4.527 -0.107 0.000 0.332 161 F C 0.565 176.360 175.800 -0.009 0.000 1.093 161 F CA -1.499 56.495 58.000 -0.010 0.000 1.003 161 F CB 1.515 40.514 39.000 -0.003 0.000 1.151 161 F HN -0.297 nan 8.300 nan 0.000 0.474 162 S N 1.002 116.814 115.700 0.187 0.000 2.607 162 S HA 0.263 4.662 4.470 -0.118 0.000 0.303 162 S C 0.984 175.619 174.600 0.059 0.000 1.086 162 S CA -0.770 57.485 58.200 0.091 0.000 0.995 162 S CB 1.672 64.904 63.200 0.053 0.000 1.084 162 S HN 0.637 nan 8.310 nan 0.000 0.507 163 E N 1.626 121.849 120.200 0.038 0.000 2.070 163 E HA -0.252 4.028 4.350 -0.118 0.000 0.197 163 E C 0.550 177.146 176.600 -0.007 0.000 1.004 163 E CA 1.485 57.896 56.400 0.018 0.000 0.805 163 E CB -0.475 29.234 29.700 0.015 0.000 0.744 163 E HN 0.601 nan 8.360 nan 0.000 0.451 164 D N 2.165 122.560 120.400 -0.008 0.000 2.149 164 D HA -0.202 4.367 4.640 -0.118 0.000 0.194 164 D C 1.509 177.782 176.300 -0.046 0.000 1.001 164 D CA 1.480 55.467 54.000 -0.021 0.000 0.849 164 D CB -0.497 40.294 40.800 -0.015 0.000 0.939 164 D HN 0.243 nan 8.370 nan 0.000 0.449 165 D N 0.895 121.257 120.400 -0.065 0.000 2.311 165 D HA -0.071 4.498 4.640 -0.118 0.000 0.212 165 D C 0.756 176.959 176.300 -0.162 0.000 0.972 165 D CA 0.108 54.027 54.000 -0.134 0.000 0.887 165 D CB -0.167 40.507 40.800 -0.210 0.000 0.915 165 D HN 0.089 nan 8.370 nan 0.000 0.497 166 V N 0.363 120.211 119.914 -0.109 0.000 2.752 166 V HA 0.162 4.211 4.120 -0.118 0.000 0.306 166 V C 1.835 177.877 176.094 -0.088 0.000 1.099 166 V CA 1.515 63.760 62.300 -0.093 0.000 1.240 166 V CB 0.568 32.363 31.823 -0.047 0.000 0.887 166 V HN 0.532 nan 8.190 nan 0.000 0.499 167 G N 3.777 112.525 108.800 -0.087 0.000 2.268 167 G HA2 -0.233 3.656 3.960 -0.118 0.000 0.240 167 G HA3 -0.233 3.656 3.960 -0.118 0.000 0.240 167 G C 0.305 175.156 174.900 -0.082 0.000 1.010 167 G CA 0.352 45.410 45.100 -0.070 0.000 0.618 167 G HN 0.645 nan 8.290 nan 0.000 0.516 168 K N 0.514 120.843 120.400 -0.118 0.000 2.155 168 K HA 0.507 4.756 4.320 -0.118 0.000 0.237 168 K C 0.007 176.526 176.600 -0.136 0.000 1.040 168 K CA -0.650 55.565 56.287 -0.120 0.000 0.912 168 K CB 0.235 32.651 32.500 -0.140 0.000 1.137 168 K HN 0.175 nan 8.250 nan 0.000 0.498 169 N N 1.021 119.656 118.700 -0.109 0.000 2.529 169 N HA 0.064 4.733 4.740 -0.118 0.000 0.278 169 N C 0.423 175.865 175.510 -0.114 0.000 1.146 169 N CA -0.076 52.922 53.050 -0.087 0.000 0.980 169 N CB 0.893 39.352 38.487 -0.048 0.000 1.124 169 N HN 0.365 nan 8.380 nan 0.000 0.458 170 K N 0.125 120.486 120.400 -0.066 0.000 2.001 170 K HA -0.144 4.105 4.320 -0.118 0.000 0.208 170 K C 1.784 178.434 176.600 0.084 0.000 1.048 170 K CA 1.789 58.088 56.287 0.019 0.000 0.932 170 K CB -0.359 32.233 32.500 0.154 0.000 0.715 170 K HN 0.748 nan 8.250 nan 0.000 0.437 171 T N -0.529 114.054 114.554 0.050 0.000 2.778 171 T HA -0.219 4.060 4.350 -0.118 0.000 0.269 171 T C 2.185 176.904 174.700 0.031 0.000 1.050 171 T CA 1.850 63.975 62.100 0.041 0.000 1.137 171 T CB -0.539 68.336 68.868 0.012 0.000 0.860 171 T HN 0.427 nan 8.240 nan 0.000 0.468 172 E N 1.153 121.355 120.200 0.003 0.000 2.028 172 E HA 0.036 4.315 4.350 -0.118 0.000 0.190 172 E C 2.514 179.118 176.600 0.006 0.000 0.984 172 E CA 1.369 57.765 56.400 -0.006 0.000 0.800 172 E CB -1.241 28.441 29.700 -0.030 0.000 0.758 172 E HN 0.497 nan 8.360 nan 0.000 0.448 173 V N 1.072 120.977 119.914 -0.016 0.000 2.332 173 V HA -0.250 3.799 4.120 -0.118 0.000 0.248 173 V C 2.691 178.873 176.094 0.146 0.000 1.055 173 V CA 1.888 64.198 62.300 0.017 0.000 1.038 173 V CB -0.566 31.168 31.823 -0.149 0.000 0.651 173 V HN 0.549 nan 8.190 nan 0.000 0.450 174 I N -0.111 120.586 120.570 0.212 0.000 2.163 174 I HA -0.303 3.796 4.170 -0.118 0.000 0.243 174 I C 2.629 178.798 176.117 0.086 0.000 1.085 174 I CA 2.059 63.464 61.300 0.175 0.000 1.347 174 I CB -0.443 37.644 38.000 0.146 0.000 1.044 174 I HN 0.297 nan 8.210 nan 0.000 0.408 175 K N 1.269 121.706 120.400 0.062 0.000 2.032 175 K HA -0.273 3.976 4.320 -0.118 0.000 0.209 175 K C 2.377 178.998 176.600 0.035 0.000 1.048 175 K CA 1.783 58.093 56.287 0.038 0.000 0.927 175 K CB -0.185 32.331 32.500 0.026 0.000 0.712 175 K HN 0.134 nan 8.250 nan 0.000 0.441 176 R N 0.492 121.013 120.500 0.035 0.000 2.096 176 R HA -0.161 4.108 4.340 -0.118 0.000 0.240 176 R C 1.887 178.206 176.300 0.032 0.000 1.139 176 R CA 1.915 58.031 56.100 0.028 0.000 0.952 176 R CB -0.082 30.232 30.300 0.022 0.000 0.854 176 R HN 0.218 nan 8.270 nan 0.000 0.436 177 E N 0.521 120.751 120.200 0.050 0.000 2.208 177 E HA -0.110 4.169 4.350 -0.118 0.000 0.193 177 E C 2.055 178.670 176.600 0.024 0.000 0.988 177 E CA 0.746 57.172 56.400 0.042 0.000 0.828 177 E CB -0.008 29.731 29.700 0.065 0.000 0.763 177 E HN 0.452 nan 8.360 nan 0.000 0.478 178 L N 0.051 121.290 121.223 0.027 0.000 2.072 178 L HA -0.090 4.179 4.340 -0.118 0.000 0.205 178 L C 2.447 179.330 176.870 0.021 0.000 1.079 178 L CA 0.707 55.559 54.840 0.021 0.000 0.752 178 L CB -0.359 41.715 42.059 0.025 0.000 0.906 178 L HN 0.106 nan 8.230 nan 0.000 0.436 179 L N -0.125 121.111 121.223 0.022 0.000 2.201 179 L HA -0.186 4.083 4.340 -0.118 0.000 0.212 179 L C 2.517 179.394 176.870 0.012 0.000 1.105 179 L CA 1.016 55.867 54.840 0.019 0.000 0.775 179 L CB -0.427 41.643 42.059 0.017 0.000 0.913 179 L HN 0.239 nan 8.230 nan 0.000 0.440 180 K N 0.430 120.837 120.400 0.011 0.000 2.362 180 K HA -0.095 4.154 4.320 -0.118 0.000 0.200 180 K C 1.943 178.543 176.600 -0.000 0.000 1.046 180 K CA 0.888 57.178 56.287 0.005 0.000 0.952 180 K CB 0.206 32.711 32.500 0.008 0.000 0.753 180 K HN 0.300 nan 8.250 nan 0.000 0.466 181 R N -0.905 119.596 120.500 0.002 0.000 2.279 181 R HA 0.127 4.396 4.340 -0.118 0.000 0.195 181 R C 0.163 176.464 176.300 0.001 0.000 0.905 181 R CA 0.063 56.162 56.100 -0.002 0.000 1.044 181 R CB 0.504 30.802 30.300 -0.002 0.000 1.056 181 R HN -0.018 nan 8.270 nan 0.000 0.535 182 N N 0.394 119.102 118.700 0.012 0.000 2.747 182 N HA -0.004 4.665 4.740 -0.118 0.000 0.262 182 N C -0.225 175.301 175.510 0.026 0.000 1.261 182 N CA 0.046 53.109 53.050 0.021 0.000 0.809 182 N CB 1.523 40.045 38.487 0.059 0.000 1.450 182 N HN 0.000 nan 8.380 nan 0.000 0.560 183 S N 1.440 117.147 115.700 0.012 0.000 2.561 183 S HA 0.021 4.420 4.470 -0.118 0.000 0.225 183 S C 0.840 175.454 174.600 0.024 0.000 0.977 183 S CA 0.456 58.665 58.200 0.015 0.000 0.926 183 S CB -0.021 63.182 63.200 0.005 0.000 0.769 183 S HN 0.573 nan 8.310 nan 0.000 0.533 184 E N 1.114 121.334 120.200 0.033 0.000 2.502 184 E HA 0.233 4.512 4.350 -0.118 0.000 0.194 184 E C 0.551 177.192 176.600 0.069 0.000 1.062 184 E CA 0.060 56.490 56.400 0.050 0.000 0.867 184 E CB -0.190 29.546 29.700 0.060 0.000 0.888 184 E HN 0.833 nan 8.360 nan 0.000 0.510 185 I N -2.739 117.869 120.570 0.064 0.000 2.957 185 I HA 0.472 4.571 4.170 -0.118 0.000 0.310 185 I C -0.245 175.898 176.117 0.044 0.000 1.063 185 I CA -1.234 60.104 61.300 0.062 0.000 1.033 185 I CB 2.105 40.149 38.000 0.072 0.000 1.230 185 I HN -0.263 nan 8.210 nan 0.000 0.447 186 S N 2.400 118.123 115.700 0.040 0.000 2.501 186 S HA 0.856 5.255 4.470 -0.118 0.000 0.301 186 S C -0.670 173.948 174.600 0.029 0.000 1.096 186 S CA -0.600 57.619 58.200 0.031 0.000 1.063 186 S CB 1.727 64.944 63.200 0.028 0.000 1.042 186 S HN 0.592 nan 8.310 nan 0.000 0.494 187 V N 1.396 121.324 119.914 0.024 0.000 2.823 187 V HA 0.958 5.007 4.120 -0.118 0.000 0.312 187 V C 0.291 176.393 176.094 0.014 0.000 1.072 187 V CA -0.208 62.104 62.300 0.020 0.000 0.937 187 V CB 1.425 33.262 31.823 0.022 0.000 1.013 187 V HN 1.305 nan 8.190 nan 0.000 0.430 188 S N 2.177 117.882 115.700 0.008 0.000 2.564 188 S HA 0.870 5.269 4.470 -0.118 0.000 0.274 188 S C -0.724 173.872 174.600 -0.007 0.000 1.124 188 S CA -0.841 57.360 58.200 0.002 0.000 0.869 188 S CB 1.621 64.822 63.200 0.001 0.000 1.105 188 S HN 0.710 nan 8.310 nan 0.000 0.472 189 E N 0.249 120.444 120.200 -0.010 0.000 2.244 189 E HA 0.740 5.019 4.350 -0.118 0.000 0.266 189 E C -1.499 175.085 176.600 -0.026 0.000 0.914 189 E CA -0.782 55.608 56.400 -0.016 0.000 0.794 189 E CB 2.069 31.763 29.700 -0.010 0.000 1.210 189 E HN 0.364 nan 8.360 nan 0.000 0.414 190 I N 1.728 122.275 120.570 -0.038 0.000 2.503 190 I HA 0.215 4.314 4.170 -0.118 0.000 0.282 190 I C -0.685 175.405 176.117 -0.044 0.000 1.059 190 I CA -0.341 60.932 61.300 -0.046 0.000 1.081 190 I CB 1.636 39.593 38.000 -0.071 0.000 1.210 190 I HN 0.616 nan 8.210 nan 0.000 0.450 191 A N 6.853 129.653 122.820 -0.033 0.000 2.545 191 A HA 0.548 4.797 4.320 -0.118 0.000 0.297 191 A C -0.549 177.015 177.584 -0.033 0.000 1.340 191 A CA 0.273 52.293 52.037 -0.028 0.000 1.016 191 A CB -0.378 18.609 19.000 -0.021 0.000 1.122 191 A HN 0.634 nan 8.150 nan 0.000 0.537 192 L N 2.131 123.330 121.223 -0.040 0.000 2.622 192 L HA 0.713 4.982 4.340 -0.118 0.000 0.258 192 L C -1.394 175.452 176.870 -0.040 0.000 0.996 192 L CA -0.439 54.373 54.840 -0.046 0.000 0.858 192 L CB 2.359 44.375 42.059 -0.072 0.000 1.449 192 L HN 0.488 nan 8.230 nan 0.000 0.411 193 N N 2.077 120.758 118.700 -0.032 0.000 2.549 193 N HA 0.513 5.182 4.740 -0.118 0.000 0.290 193 N C -1.498 174.005 175.510 -0.011 0.000 1.122 193 N CA -0.247 52.795 53.050 -0.012 0.000 0.885 193 N CB 1.317 39.814 38.487 0.017 0.000 1.455 193 N HN 0.531 nan 8.380 nan 0.000 0.521 194 I N 3.127 123.689 120.570 -0.014 0.000 2.574 194 I HA 0.022 4.121 4.170 -0.118 0.000 0.291 194 I C 1.331 177.510 176.117 0.103 0.000 1.131 194 I CA 0.317 61.629 61.300 0.020 0.000 1.352 194 I CB -0.100 37.916 38.000 0.027 0.000 1.431 194 I HN 0.519 nan 8.210 nan 0.000 0.543 195 N N 3.824 122.570 118.700 0.077 0.000 2.333 195 N HA 0.037 4.706 4.740 -0.118 0.000 0.183 195 N C 0.228 175.821 175.510 0.138 0.000 1.030 195 N CA 0.669 53.780 53.050 0.102 0.000 0.867 195 N CB 0.169 38.674 38.487 0.031 0.000 1.027 195 N HN 0.542 nan 8.380 nan 0.000 0.435 196 D N -1.375 118.953 120.400 -0.119 0.000 2.595 196 D HA 0.113 4.682 4.640 -0.118 0.000 0.268 196 D C 0.545 176.377 176.300 -0.779 0.000 1.181 196 D CA -0.623 53.064 54.000 -0.523 0.000 1.085 196 D CB 0.506 41.127 40.800 -0.297 0.000 1.186 196 D HN 0.015 nan 8.370 nan 0.000 0.621 197 Y N -0.567 119.124 120.300 -1.015 0.000 2.448 197 Y HA -0.013 4.466 4.550 -0.118 0.000 0.289 197 Y C 2.248 177.956 175.900 -0.321 0.000 1.114 197 Y CA 1.107 58.763 58.100 -0.741 0.000 1.235 197 Y CB -0.010 38.003 38.460 -0.745 0.000 1.045 197 Y HN 0.344 nan 8.280 nan 0.000 0.554 198 T N -0.077 114.390 114.554 -0.144 0.000 2.788 198 T HA -0.173 4.106 4.350 -0.118 0.000 0.268 198 T C 1.418 176.056 174.700 -0.104 0.000 1.044 198 T CA 2.015 64.094 62.100 -0.035 0.000 1.139 198 T CB -0.412 68.460 68.868 0.007 0.000 0.867 198 T HN 0.464 nan 8.240 nan 0.000 0.454 199 D N 1.040 121.341 120.400 -0.165 0.000 2.263 199 D HA -0.039 4.530 4.640 -0.118 0.000 0.208 199 D C 2.067 178.222 176.300 -0.242 0.000 0.971 199 D CA 0.593 54.504 54.000 -0.148 0.000 0.867 199 D CB -0.243 40.489 40.800 -0.112 0.000 0.929 199 D HN 0.439 nan 8.370 nan 0.000 0.492 200 L N 0.513 121.468 121.223 -0.447 0.000 2.187 200 L HA -0.174 4.095 4.340 -0.118 0.000 0.213 200 L C 2.276 178.706 176.870 -0.733 0.000 1.100 200 L CA 0.925 55.332 54.840 -0.723 0.000 0.765 200 L CB -0.558 40.768 42.059 -1.222 0.000 0.904 200 L HN 0.166 nan 8.230 nan 0.000 0.437 201 H N 0.532 119.362 119.070 -0.401 0.000 2.518 201 H HA -0.096 4.390 4.556 -0.117 0.000 0.289 201 H C 2.265 177.566 175.328 -0.045 0.000 1.051 201 H CA 1.571 57.567 56.048 -0.087 0.000 1.280 201 H CB 0.123 29.883 29.762 -0.004 0.000 1.380 201 H HN 0.383 nan 8.280 nan 0.000 0.566 202 K N 1.213 121.603 120.400 -0.016 0.000 2.459 202 K HA 0.174 4.423 4.320 -0.118 0.000 0.193 202 K C 0.901 177.461 176.600 -0.067 0.000 1.030 202 K CA 0.327 56.598 56.287 -0.027 0.000 1.026 202 K CB -0.237 32.229 32.500 -0.056 0.000 0.809 202 K HN 0.002 nan 8.250 nan 0.000 0.504 203 V N 3.448 123.293 119.914 -0.114 0.000 2.432 203 V HA 0.228 4.277 4.120 -0.118 0.000 0.275 203 V C -1.977 174.139 176.094 0.037 0.000 1.043 203 V CA -2.167 60.004 62.300 -0.215 0.000 0.925 203 V CB 1.226 32.646 31.823 -0.671 0.000 0.985 203 V HN 0.381 nan 8.190 nan 0.000 0.466 204 P HA 0.029 nan 4.420 nan 0.000 0.272 204 P C -0.322 177.203 177.300 0.376 0.000 1.243 204 P CA -0.183 63.011 63.100 0.156 0.000 0.803 204 P CB 1.025 32.768 31.700 0.072 0.000 0.974 205 E N -0.480 119.912 120.200 0.319 0.000 2.277 205 E HA 0.540 4.819 4.350 -0.118 0.000 0.274 205 E C -1.026 175.768 176.600 0.323 0.000 1.022 205 E CA -0.775 55.836 56.400 0.351 0.000 0.853 205 E CB 0.889 30.709 29.700 0.201 0.000 1.086 205 E HN 0.599 nan 8.360 nan 0.000 0.397 206 A N 3.231 126.259 122.820 0.346 0.000 2.566 206 A HA 0.183 4.432 4.320 -0.118 0.000 0.290 206 A C -0.020 177.707 177.584 0.238 0.000 1.071 206 A CA -0.548 51.655 52.037 0.277 0.000 0.658 206 A CB 0.884 20.070 19.000 0.309 0.000 1.285 206 A HN 0.745 nan 8.150 nan 0.000 0.427 207 D N -0.320 120.202 120.400 0.203 0.000 2.133 207 D HA -0.108 4.461 4.640 -0.118 0.000 0.192 207 D C 0.560 177.019 176.300 0.264 0.000 1.001 207 D CA 2.662 56.793 54.000 0.217 0.000 0.844 207 D CB 0.158 41.076 40.800 0.197 0.000 0.944 207 D HN 0.517 nan 8.370 nan 0.000 0.447 208 I N -1.650 119.079 120.570 0.264 0.000 2.918 208 I HA 0.207 4.306 4.170 -0.118 0.000 0.301 208 I C -1.739 174.622 176.117 0.407 0.000 1.312 208 I CA -0.826 60.605 61.300 0.218 0.000 1.007 208 I CB 2.083 40.133 38.000 0.083 0.000 1.281 208 I HN -0.240 nan 8.210 nan 0.000 0.440 209 W N 5.785 127.138 121.300 0.089 0.000 2.417 209 W HA 0.542 5.128 4.660 -0.123 0.000 0.315 209 W C -0.788 175.791 176.519 0.100 0.000 1.045 209 W CA -0.906 56.498 57.345 0.098 0.000 1.221 209 W CB 1.647 31.181 29.460 0.124 0.000 1.309 209 W HN -0.001 nan 8.180 nan 0.000 0.453 210 V N 5.534 125.598 119.914 0.249 0.000 2.334 210 V HA 0.230 4.279 4.120 -0.118 0.000 0.267 210 V C -0.161 176.009 176.094 0.127 0.000 1.040 210 V CA -0.773 61.627 62.300 0.167 0.000 0.866 210 V CB 0.640 32.525 31.823 0.103 0.000 1.019 210 V HN 0.213 nan 8.190 nan 0.000 0.468 211 V N 5.339 125.341 119.914 0.147 0.000 2.333 211 V HA 0.348 4.398 4.120 -0.118 0.000 0.274 211 V C 0.847 176.959 176.094 0.029 0.000 1.028 211 V CA 0.398 62.736 62.300 0.064 0.000 0.851 211 V CB 1.195 33.039 31.823 0.035 0.000 1.000 211 V HN 0.995 nan 8.190 nan 0.000 0.456 212 S N 2.991 118.691 115.700 -0.000 0.000 2.628 212 S HA 0.358 4.757 4.470 -0.118 0.000 0.246 212 S C 0.916 175.488 174.600 -0.046 0.000 1.062 212 S CA 0.406 58.597 58.200 -0.016 0.000 1.028 212 S CB 0.418 63.625 63.200 0.012 0.000 0.985 212 S HN 0.903 nan 8.310 nan 0.000 0.551 213 A N 2.705 125.504 122.820 -0.036 0.000 2.498 213 A HA 0.436 4.685 4.320 -0.118 0.000 0.239 213 A C -0.151 177.403 177.584 -0.050 0.000 1.068 213 A CA 0.165 52.187 52.037 -0.026 0.000 0.766 213 A CB -0.099 18.896 19.000 -0.008 0.000 1.003 213 A HN 0.537 nan 8.150 nan 0.000 0.497 214 D N 0.498 120.882 120.400 -0.027 0.000 2.930 214 D HA 0.437 5.006 4.640 -0.118 0.000 0.304 214 D C -0.497 175.849 176.300 0.076 0.000 1.298 214 D CA 0.011 53.992 54.000 -0.032 0.000 0.949 214 D CB -0.038 40.725 40.800 -0.061 0.000 1.013 214 D HN 0.526 nan 8.370 nan 0.000 0.510 215 H N 0.002 119.017 119.070 -0.092 0.000 3.155 215 H HA 0.306 4.790 4.556 -0.119 0.000 0.328 215 H C -2.869 172.399 175.328 -0.101 0.000 1.059 215 H CA -1.062 54.942 56.048 -0.073 0.000 1.378 215 H CB 1.766 31.517 29.762 -0.019 0.000 1.998 215 H HN -0.041 nan 8.280 nan 0.000 0.480 216 P HA 0.140 nan 4.420 nan 0.000 0.312 216 P C 1.269 178.434 177.300 -0.225 0.000 1.307 216 P CA 0.384 63.242 63.100 -0.403 0.000 0.738 216 P CB 0.003 31.472 31.700 -0.385 0.000 1.422 217 F N 0.219 120.075 119.950 -0.157 0.000 2.126 217 F HA -0.185 4.271 4.527 -0.118 0.000 0.299 217 F C 1.605 177.240 175.800 -0.276 0.000 1.096 217 F CA 2.032 59.938 58.000 -0.158 0.000 1.255 217 F CB -1.961 36.978 39.000 -0.102 0.000 0.997 217 F HN 0.463 nan 8.300 nan 0.000 0.479 218 N N 0.830 119.275 118.700 -0.425 0.000 2.451 218 N HA 0.238 4.907 4.740 -0.118 0.000 0.264 218 N C 0.819 175.676 175.510 -1.088 0.000 1.167 218 N CA 0.475 53.177 53.050 -0.580 0.000 0.898 218 N CB 0.006 38.238 38.487 -0.425 0.000 1.176 218 N HN 0.505 nan 8.380 nan 0.000 0.507 219 L N 0.036 120.727 121.223 -0.887 0.000 2.027 219 L HA 0.068 4.337 4.340 -0.118 0.000 0.206 219 L C 1.882 178.411 176.870 -0.568 0.000 1.074 219 L CA 1.204 55.544 54.840 -0.834 0.000 0.745 219 L CB -0.588 41.204 42.059 -0.445 0.000 0.898 219 L HN 0.201 nan 8.230 nan 0.000 0.433 220 I N 0.677 120.944 120.570 -0.504 0.000 2.194 220 I HA -0.338 3.761 4.170 -0.118 0.000 0.246 220 I C 1.950 177.746 176.117 -0.536 0.000 1.093 220 I CA 1.852 62.823 61.300 -0.549 0.000 1.355 220 I CB -0.752 36.814 38.000 -0.723 0.000 1.046 220 I HN 0.454 nan 8.210 nan 0.000 0.413 221 N N -0.419 118.002 118.700 -0.464 0.000 2.289 221 N HA -0.198 4.471 4.740 -0.118 0.000 0.184 221 N C 1.262 176.792 175.510 0.032 0.000 1.016 221 N CA 1.497 54.420 53.050 -0.211 0.000 0.872 221 N CB -0.300 38.109 38.487 -0.129 0.000 0.973 221 N HN 0.482 nan 8.380 nan 0.000 0.433 222 W N 0.004 121.276 121.300 -0.046 0.000 2.539 222 W HA 0.252 4.842 4.660 -0.115 0.000 0.281 222 W C 1.820 178.340 176.519 0.001 0.000 1.220 222 W CA -0.162 57.243 57.345 0.100 0.000 1.332 222 W CB -1.062 28.472 29.460 0.122 0.000 1.095 222 W HN -0.114 nan 8.180 nan 0.000 0.571 223 V N 1.147 121.090 119.914 0.048 0.000 2.407 223 V HA -0.314 3.735 4.120 -0.118 0.000 0.248 223 V C 2.225 178.156 176.094 -0.272 0.000 1.055 223 V CA 2.188 64.416 62.300 -0.120 0.000 1.049 223 V CB -0.928 30.715 31.823 -0.299 0.000 0.662 223 V HN 0.291 nan 8.190 nan 0.000 0.455 224 N N 0.185 118.697 118.700 -0.313 0.000 2.022 224 N HA -0.245 4.424 4.740 -0.118 0.000 0.194 224 N C 2.071 177.534 175.510 -0.078 0.000 1.057 224 N CA 1.771 54.684 53.050 -0.229 0.000 0.849 224 N CB -0.096 38.345 38.487 -0.077 0.000 1.044 224 N HN 0.386 nan 8.380 nan 0.000 0.424 225 K N -0.061 120.378 120.400 0.065 0.000 2.030 225 K HA -0.304 3.945 4.320 -0.118 0.000 0.222 225 K C 2.261 178.955 176.600 0.156 0.000 1.056 225 K CA 2.224 58.597 56.287 0.143 0.000 0.957 225 K CB -0.610 32.060 32.500 0.283 0.000 0.727 225 K HN 0.292 nan 8.250 nan 0.000 0.452 226 Y N 1.092 121.473 120.300 0.134 0.000 2.069 226 Y HA -0.376 4.102 4.550 -0.120 0.000 0.278 226 Y C 2.361 178.181 175.900 -0.134 0.000 1.175 226 Y CA 2.012 60.084 58.100 -0.046 0.000 1.134 226 Y CB -0.708 37.582 38.460 -0.282 0.000 0.965 226 Y HN 0.255 nan 8.280 nan 0.000 0.498 227 C N -0.945 118.243 119.300 -0.186 0.000 2.419 227 C HA -0.116 4.273 4.460 -0.118 0.000 0.281 227 C C 2.817 177.689 174.990 -0.197 0.000 1.336 227 C CA 0.907 59.754 59.018 -0.286 0.000 1.770 227 C CB -1.283 26.381 27.740 -0.126 0.000 1.929 227 C HN 0.542 nan 8.230 nan 0.000 0.509 228 V N 0.898 120.688 119.914 -0.205 0.000 2.427 228 V HA -0.169 3.880 4.120 -0.118 0.000 0.248 228 V C 2.975 179.039 176.094 -0.049 0.000 1.051 228 V CA 2.531 64.764 62.300 -0.112 0.000 1.048 228 V CB -0.868 30.888 31.823 -0.111 0.000 0.666 228 V HN 0.627 nan 8.190 nan 0.000 0.456 229 R N -0.128 120.301 120.500 -0.119 0.000 2.100 229 R HA 0.270 4.539 4.340 -0.118 0.000 0.220 229 R C 2.080 178.275 176.300 -0.174 0.000 1.091 229 R CA 1.322 57.355 56.100 -0.110 0.000 0.986 229 R CB -1.181 29.066 30.300 -0.087 0.000 0.888 229 R HN 0.584 nan 8.270 nan 0.000 0.444 230 A N 0.409 123.022 122.820 -0.345 0.000 2.235 230 A HA 0.178 4.427 4.320 -0.118 0.000 0.208 230 A C 0.808 178.274 177.584 -0.197 0.000 1.172 230 A CA 0.545 52.363 52.037 -0.365 0.000 0.786 230 A CB -0.445 18.106 19.000 -0.749 0.000 0.804 230 A HN 0.646 nan 8.150 nan 0.000 0.479 231 N N -1.520 117.118 118.700 -0.103 0.000 2.693 231 N HA -0.197 4.473 4.740 -0.118 0.000 0.249 231 N C -0.052 175.432 175.510 -0.044 0.000 1.119 231 N CA 1.370 54.406 53.050 -0.024 0.000 0.717 231 N CB -1.069 37.402 38.487 -0.027 0.000 1.071 231 N HN 0.751 nan 8.380 nan 0.000 0.555 232 Q N 0.255 119.988 119.800 -0.111 0.000 2.303 232 Q HA 0.485 4.754 4.340 -0.118 0.000 0.257 232 Q C -2.718 173.224 176.000 -0.097 0.000 0.941 232 Q CA -1.975 53.702 55.803 -0.210 0.000 0.931 232 Q CB 1.268 29.682 28.738 -0.540 0.000 1.215 232 Q HN 0.043 nan 8.270 nan 0.000 0.437 233 P HA 0.182 nan 4.420 nan 0.000 0.275 233 P C -1.654 175.620 177.300 -0.044 0.000 1.227 233 P CA 0.013 63.055 63.100 -0.097 0.000 0.781 233 P CB 0.301 31.910 31.700 -0.152 0.000 0.906 234 Y N 1.498 121.759 120.300 -0.065 0.000 2.609 234 Y HA 0.767 5.244 4.550 -0.122 0.000 0.336 234 Y C -1.987 173.920 175.900 0.011 0.000 1.129 234 Y CA -1.628 56.478 58.100 0.011 0.000 1.040 234 Y CB 1.084 39.577 38.460 0.054 0.000 1.310 234 Y HN 0.305 nan 8.280 nan 0.000 0.460 235 I N 2.757 123.485 120.570 0.262 0.000 2.569 235 I HA 0.435 4.534 4.170 -0.118 0.000 0.290 235 I C -1.630 174.666 176.117 0.300 0.000 1.088 235 I CA -0.694 60.699 61.300 0.155 0.000 1.047 235 I CB 1.782 39.814 38.000 0.053 0.000 1.237 235 I HN 0.961 nan 8.210 nan 0.000 0.421 236 N N 5.113 123.981 118.700 0.281 0.000 2.487 236 N HA 0.809 5.478 4.740 -0.118 0.000 0.292 236 N C -1.168 174.445 175.510 0.172 0.000 1.108 236 N CA -0.355 52.823 53.050 0.212 0.000 0.956 236 N CB 1.501 40.115 38.487 0.212 0.000 1.176 236 N HN 0.697 nan 8.380 nan 0.000 0.484 237 A N 1.311 124.201 122.820 0.117 0.000 2.594 237 A HA 0.826 5.075 4.320 -0.118 0.000 0.295 237 A C -0.277 177.325 177.584 0.029 0.000 1.071 237 A CA -0.046 52.065 52.037 0.123 0.000 0.685 237 A CB 1.592 20.671 19.000 0.131 0.000 1.285 237 A HN 0.901 nan 8.150 nan 0.000 0.405 238 G N -0.619 108.197 108.800 0.027 0.000 2.512 238 G HA2 0.635 4.524 3.960 -0.118 0.000 0.181 238 G HA3 0.635 4.524 3.960 -0.118 0.000 0.181 238 G C -1.304 173.556 174.900 -0.067 0.000 1.173 238 G CA 0.697 45.692 45.100 -0.175 0.000 0.988 238 G HN 2.315 nan 8.290 nan 0.000 0.485 239 Y N -2.662 117.667 120.300 0.047 0.000 2.702 239 Y HA 0.680 5.149 4.550 -0.134 0.000 0.336 239 Y C -1.070 174.848 175.900 0.030 0.000 1.203 239 Y CA -1.529 56.588 58.100 0.028 0.000 1.072 239 Y CB 1.232 39.709 38.460 0.028 0.000 1.327 239 Y HN 0.738 nan 8.280 nan 0.000 0.456 240 V N 3.180 123.225 119.914 0.220 0.000 2.327 240 V HA 0.331 4.380 4.120 -0.118 0.000 0.272 240 V C 0.072 176.258 176.094 0.155 0.000 1.019 240 V CA -0.270 62.124 62.300 0.156 0.000 0.814 240 V CB -0.460 31.367 31.823 0.006 0.000 1.040 240 V HN 0.999 nan 8.190 nan 0.000 0.440 241 N N 2.609 121.467 118.700 0.264 0.000 1.629 241 N HA -0.290 4.379 4.740 -0.118 0.000 0.153 241 N C 0.677 176.197 175.510 0.016 0.000 0.652 241 N CA 1.781 54.897 53.050 0.110 0.000 1.156 241 N CB -0.655 37.873 38.487 0.069 0.000 1.324 241 N HN 0.831 nan 8.380 nan 0.000 0.449 242 D N 1.406 121.782 120.400 -0.040 0.000 2.349 242 D HA 0.073 4.642 4.640 -0.118 0.000 0.224 242 D C 0.304 176.555 176.300 -0.082 0.000 1.029 242 D CA 0.666 54.636 54.000 -0.050 0.000 0.879 242 D CB -0.014 40.747 40.800 -0.064 0.000 0.906 242 D HN 0.383 nan 8.370 nan 0.000 0.528 243 I N 1.472 121.954 120.570 -0.147 0.000 2.312 243 I HA 0.304 4.403 4.170 -0.118 0.000 0.290 243 I C 0.341 176.444 176.117 -0.024 0.000 1.008 243 I CA -0.890 60.262 61.300 -0.248 0.000 1.226 243 I CB 1.640 39.288 38.000 -0.586 0.000 1.371 243 I HN -0.108 nan 8.210 nan 0.000 0.468 244 A N 6.783 129.635 122.820 0.052 0.000 2.401 244 A HA 0.608 4.857 4.320 -0.118 0.000 0.259 244 A C -0.330 177.357 177.584 0.170 0.000 1.103 244 A CA -0.155 51.974 52.037 0.153 0.000 0.789 244 A CB 0.575 19.665 19.000 0.151 0.000 1.035 244 A HN 0.502 nan 8.150 nan 0.000 0.491 245 V N 2.970 123.005 119.914 0.202 0.000 2.760 245 V HA 0.698 4.748 4.120 -0.118 0.000 0.309 245 V C -1.000 175.265 176.094 0.285 0.000 1.077 245 V CA -0.311 62.099 62.300 0.183 0.000 0.910 245 V CB 1.544 33.415 31.823 0.079 0.000 1.008 245 V HN 0.981 nan 8.190 nan 0.000 0.424 246 F N 1.813 121.802 119.950 0.066 0.000 2.608 246 F HA 0.994 5.529 4.527 0.012 0.000 0.309 246 F C -0.051 175.788 175.800 0.065 0.000 1.103 246 F CA -0.276 57.762 58.000 0.062 0.000 0.954 246 F CB 1.742 40.776 39.000 0.055 0.000 1.267 246 F HN 1.137 nan 8.300 nan 0.000 0.444 247 G N 2.147 111.009 108.800 0.103 0.000 2.555 247 G HA2 0.183 4.072 3.960 -0.118 0.000 0.686 247 G HA3 0.183 4.072 3.960 -0.118 0.000 0.686 247 G C -3.486 171.460 174.900 0.077 0.000 1.275 247 G CA -0.746 44.349 45.100 -0.008 0.000 0.871 247 G HN 0.672 nan 8.290 nan 0.000 0.603 248 P HA 0.460 nan 4.420 nan 0.000 0.276 248 P C -0.527 176.751 177.300 -0.038 0.000 1.261 248 P CA -0.537 62.571 63.100 0.013 0.000 0.800 248 P CB 1.183 32.909 31.700 0.043 0.000 1.066 249 L N 2.906 124.067 121.223 -0.104 0.000 2.283 249 L HA 0.330 4.599 4.340 -0.118 0.000 0.281 249 L C -1.116 175.577 176.870 -0.294 0.000 1.033 249 L CA -1.079 53.638 54.840 -0.205 0.000 0.848 249 L CB -1.000 40.966 42.059 -0.155 0.000 1.226 249 L HN 0.316 nan 8.230 nan 0.000 0.429 250 Y N 5.059 124.975 120.300 -0.641 0.000 2.359 250 Y HA 0.485 4.962 4.550 -0.121 0.000 0.334 250 Y C -0.664 174.988 175.900 -0.413 0.000 1.058 250 Y CA -0.180 57.572 58.100 -0.580 0.000 1.244 250 Y CB 1.007 38.897 38.460 -0.951 0.000 1.187 250 Y HN 0.341 nan 8.280 nan 0.000 0.510 251 V N 9.042 128.351 119.914 -1.008 0.000 2.443 251 V HA 0.305 4.354 4.120 -0.118 0.000 0.293 251 V C -2.378 173.186 176.094 -0.884 0.000 1.021 251 V CA -2.309 59.570 62.300 -0.701 0.000 0.848 251 V CB 1.591 33.262 31.823 -0.253 0.000 0.998 251 V HN 0.739 nan 8.190 nan 0.000 0.424 252 P HA 0.119 nan 4.420 nan 0.000 0.253 252 P C 1.086 178.274 177.300 -0.187 0.000 1.170 252 P CA 1.713 64.616 63.100 -0.328 0.000 0.806 252 P CB 0.134 31.781 31.700 -0.089 0.000 0.775 253 G N 3.365 112.084 108.800 -0.136 0.000 2.199 253 G HA2 -0.301 3.588 3.960 -0.118 0.000 0.254 253 G HA3 -0.301 3.588 3.960 -0.118 0.000 0.254 253 G C 0.696 175.546 174.900 -0.083 0.000 0.982 253 G CA 0.161 45.218 45.100 -0.071 0.000 0.632 253 G HN 0.550 nan 8.290 nan 0.000 0.529 254 K N -0.519 119.800 120.400 -0.134 0.000 2.483 254 K HA 0.345 4.594 4.320 -0.118 0.000 0.206 254 K C 0.242 176.773 176.600 -0.114 0.000 1.086 254 K CA 0.364 56.591 56.287 -0.101 0.000 1.052 254 K CB 1.554 34.002 32.500 -0.085 0.000 0.904 254 K HN 0.200 nan 8.250 nan 0.000 0.557 255 T N -0.307 114.150 114.554 -0.161 0.000 2.816 255 T HA 0.443 4.722 4.350 -0.118 0.000 0.299 255 T C -0.946 173.737 174.700 -0.029 0.000 1.230 255 T CA -0.589 61.434 62.100 -0.128 0.000 1.007 255 T CB 1.812 70.552 68.868 -0.214 0.000 1.289 255 T HN 0.233 nan 8.240 nan 0.000 0.508 256 G N 0.462 109.276 108.800 0.023 0.000 2.476 256 G HA2 0.504 4.393 3.960 -0.118 0.000 0.269 256 G HA3 0.504 4.393 3.960 -0.118 0.000 0.269 256 G C 0.599 175.626 174.900 0.211 0.000 1.195 256 G CA -0.323 44.831 45.100 0.090 0.000 0.843 256 G HN 1.076 nan 8.290 nan 0.000 0.545 257 C N 1.121 120.554 119.300 0.222 0.000 2.328 257 C HA 0.527 4.916 4.460 -0.118 0.000 0.378 257 C C 1.573 176.661 174.990 0.164 0.000 1.249 257 C CA -1.004 58.135 59.018 0.201 0.000 2.204 257 C CB 0.375 28.142 27.740 0.045 0.000 2.218 257 C HN 0.742 nan 8.230 nan 0.000 0.564 258 Y N 0.905 121.243 120.300 0.063 0.000 2.165 258 Y HA -0.008 4.469 4.550 -0.123 0.000 0.286 258 Y C 2.660 178.574 175.900 0.024 0.000 1.155 258 Y CA 3.242 61.377 58.100 0.058 0.000 1.164 258 Y CB -0.509 37.998 38.460 0.078 0.000 0.978 258 Y HN 0.894 nan 8.280 nan 0.000 0.513 259 E N -1.361 118.925 120.200 0.145 0.000 2.299 259 E HA -0.107 4.172 4.350 -0.118 0.000 0.193 259 E C 2.090 178.694 176.600 0.008 0.000 0.998 259 E CA 0.848 57.287 56.400 0.064 0.000 0.851 259 E CB -1.507 28.245 29.700 0.087 0.000 0.795 259 E HN 0.613 nan 8.360 nan 0.000 0.492 260 C N 1.100 120.408 119.300 0.013 0.000 2.328 260 C HA -0.189 4.200 4.460 -0.118 0.000 0.276 260 C C 2.006 176.984 174.990 -0.020 0.000 1.173 260 C CA 1.345 60.365 59.018 0.003 0.000 1.774 260 C CB -0.416 27.333 27.740 0.014 0.000 2.009 260 C HN 0.644 nan 8.230 nan 0.000 0.436 261 Q N 1.113 120.885 119.800 -0.046 0.000 2.292 261 Q HA 0.225 4.494 4.340 -0.118 0.000 0.247 261 Q C 0.544 176.505 176.000 -0.064 0.000 0.911 261 Q CA 0.398 56.169 55.803 -0.052 0.000 0.948 261 Q CB -0.780 27.921 28.738 -0.062 0.000 1.093 261 Q HN 0.803 nan 8.270 nan 0.000 0.428 272 K N -0.491 119.892 120.400 -0.027 0.000 2.847 272 K HA 0.838 5.087 4.320 -0.118 0.000 0.251 272 K C 1.888 178.468 176.600 -0.033 0.000 1.299 272 K CA 1.940 58.213 56.287 -0.024 0.000 0.926 272 K CB -0.790 31.704 32.500 -0.010 0.000 1.824 272 K HN 1.129 nan 8.250 nan 0.000 0.388 273 E N 1.195 121.386 120.200 -0.015 0.000 2.357 273 E HA 0.064 4.343 4.350 -0.118 0.000 0.190 273 E C 1.837 178.454 176.600 0.029 0.000 1.022 273 E CA 1.144 57.543 56.400 -0.001 0.000 1.068 273 E CB -0.720 28.993 29.700 0.023 0.000 1.465 273 E HN 0.712 nan 8.360 nan 0.000 0.503 274 N N 0.657 119.394 118.700 0.062 0.000 2.207 274 N HA -0.012 4.657 4.740 -0.118 0.000 0.182 274 N C 1.862 177.422 175.510 0.084 0.000 1.020 274 N CA 1.341 54.455 53.050 0.107 0.000 0.858 274 N CB -0.011 38.520 38.487 0.073 0.000 0.991 274 N HN 0.332 nan 8.380 nan 0.000 0.427 275 I N 1.353 121.946 120.570 0.039 0.000 2.264 275 I HA -0.246 3.853 4.170 -0.118 0.000 0.248 275 I C 1.878 178.003 176.117 0.014 0.000 1.111 275 I CA 1.514 62.830 61.300 0.027 0.000 1.382 275 I CB -0.772 37.235 38.000 0.011 0.000 1.060 275 I HN 0.407 nan 8.210 nan 0.000 0.418 276 D N 0.069 120.454 120.400 -0.025 0.000 2.178 276 D HA -0.217 4.352 4.640 -0.118 0.000 0.201 276 D C 2.024 178.276 176.300 -0.080 0.000 0.980 276 D CA 1.161 55.115 54.000 -0.077 0.000 0.842 276 D CB 0.030 40.744 40.800 -0.144 0.000 0.948 276 D HN 0.400 nan 8.370 nan 0.000 0.472 277 H N 0.551 119.627 119.070 0.010 0.000 2.428 277 H HA 0.042 4.526 4.556 -0.118 0.000 0.296 277 H C 2.099 177.435 175.328 0.014 0.000 1.062 277 H CA 0.735 56.790 56.048 0.012 0.000 1.350 277 H CB 0.332 30.101 29.762 0.012 0.000 1.403 277 H HN 0.205 nan 8.280 nan 0.000 0.533 278 K N 0.198 120.677 120.400 0.132 0.000 2.097 278 K HA -0.060 4.189 4.320 -0.118 0.000 0.205 278 K C 2.073 178.707 176.600 0.057 0.000 1.050 278 K CA 0.647 56.982 56.287 0.080 0.000 0.938 278 K CB 0.265 32.800 32.500 0.058 0.000 0.718 278 K HN 0.145 nan 8.250 nan 0.000 0.442 279 I N 1.667 122.262 120.570 0.041 0.000 2.179 279 I HA -0.246 3.853 4.170 -0.118 0.000 0.242 279 I C 2.002 178.138 176.117 0.032 0.000 1.088 279 I CA 1.552 62.866 61.300 0.024 0.000 1.357 279 I CB -0.823 37.178 38.000 0.002 0.000 1.051 279 I HN 0.147 nan 8.210 nan 0.000 0.409 280 K N 0.362 120.787 120.400 0.041 0.000 2.097 280 K HA -0.178 4.071 4.320 -0.118 0.000 0.206 280 K C 2.083 178.724 176.600 0.069 0.000 1.049 280 K CA 1.023 57.341 56.287 0.053 0.000 0.933 280 K CB -0.214 32.326 32.500 0.067 0.000 0.717 280 K HN 0.114 nan 8.250 nan 0.000 0.442 281 L N 1.276 122.545 121.223 0.077 0.000 2.044 281 L HA -0.077 4.192 4.340 -0.118 0.000 0.205 281 L C 1.847 178.755 176.870 0.064 0.000 1.075 281 L CA 1.434 56.315 54.840 0.068 0.000 0.747 281 L CB -0.160 41.936 42.059 0.060 0.000 0.903 281 L HN 0.109 nan 8.230 nan 0.000 0.435 282 I N -0.038 120.569 120.570 0.061 0.000 2.226 282 I HA -0.298 3.801 4.170 -0.118 0.000 0.245 282 I C 2.021 178.194 176.117 0.092 0.000 1.100 282 I CA 1.181 62.521 61.300 0.067 0.000 1.374 282 I CB -0.582 37.452 38.000 0.056 0.000 1.057 282 I HN 0.382 nan 8.210 nan 0.000 0.413 283 N N 0.725 119.471 118.700 0.076 0.000 2.142 283 N HA -0.142 4.527 4.740 -0.118 0.000 0.186 283 N C 2.046 177.634 175.510 0.130 0.000 1.023 283 N CA 1.808 54.910 53.050 0.086 0.000 0.852 283 N CB -0.526 37.971 38.487 0.018 0.000 0.998 283 N HN 0.376 nan 8.380 nan 0.000 0.424 284 S N 0.526 116.285 115.700 0.098 0.000 2.440 284 S HA -0.123 4.276 4.470 -0.118 0.000 0.238 284 S C 1.803 176.466 174.600 0.105 0.000 1.010 284 S CA 0.896 59.156 58.200 0.100 0.000 0.972 284 S CB -0.116 63.131 63.200 0.079 0.000 0.774 284 S HN 0.131 nan 8.310 nan 0.000 0.501 285 R N 0.182 120.746 120.500 0.107 0.000 2.310 285 R HA 0.381 4.650 4.340 -0.118 0.000 0.202 285 R C -0.076 176.284 176.300 0.100 0.000 0.933 285 R CA -0.567 55.582 56.100 0.081 0.000 1.054 285 R CB -0.768 29.570 30.300 0.063 0.000 0.985 285 R HN 0.475 nan 8.270 nan 0.000 0.489 286 F N 0.970 120.924 119.950 0.007 0.000 2.443 286 F HA 0.436 4.890 4.527 -0.123 0.000 0.353 286 F C -0.206 175.596 175.800 0.002 0.000 1.101 286 F CA 0.220 58.224 58.000 0.006 0.000 1.226 286 F CB 0.494 39.499 39.000 0.009 0.000 1.140 286 F HN -0.031 nan 8.300 nan 0.000 0.557 287 K N 6.298 126.139 120.400 -0.933 0.000 2.615 287 K HA 0.532 4.781 4.320 -0.118 0.000 0.249 287 K C -3.027 173.011 176.600 -0.936 0.000 0.977 287 K CA -1.776 54.110 56.287 -0.668 0.000 0.833 287 K CB 0.329 32.646 32.500 -0.305 0.000 1.208 287 K HN 0.480 nan 8.250 nan 0.000 0.443 288 P HA 0.199 nan 4.420 nan 0.000 0.265 288 P C -0.015 177.193 177.300 -0.154 0.000 1.187 288 P CA -0.048 62.895 63.100 -0.261 0.000 0.766 288 P CB 1.127 32.971 31.700 0.240 0.000 0.820 289 A N 2.543 125.305 122.820 -0.097 0.000 3.056 289 A HA 0.301 4.550 4.320 -0.118 0.000 0.274 289 A C 0.773 178.299 177.584 -0.097 0.000 1.661 289 A CA -0.309 51.669 52.037 -0.098 0.000 1.363 289 A CB -1.345 17.599 19.000 -0.093 0.000 1.139 289 A HN 0.606 nan 8.150 nan 0.000 0.598 290 T N -1.491 113.002 114.554 -0.102 0.000 2.906 290 T HA 0.357 4.636 4.350 -0.118 0.000 0.320 290 T C -0.529 174.157 174.700 -0.024 0.000 1.088 290 T CA 0.204 62.193 62.100 -0.185 0.000 1.120 290 T CB 0.444 69.247 68.868 -0.108 0.000 1.000 290 T HN 0.874 nan 8.240 nan 0.000 0.550 291 F N 1.179 120.946 119.950 -0.306 0.000 2.749 291 F HA 0.562 5.025 4.527 -0.107 0.000 0.339 291 F C 0.628 176.307 175.800 -0.202 0.000 1.211 291 F CA -0.970 56.910 58.000 -0.200 0.000 1.099 291 F CB 0.338 39.234 39.000 -0.172 0.000 1.359 291 F HN 0.859 nan 8.300 nan 0.000 0.549 292 A N 6.346 128.926 122.820 -0.399 0.000 1.881 292 A HA -0.143 4.106 4.320 -0.118 0.000 0.219 292 A C -0.936 176.349 177.584 -0.499 0.000 1.215 292 A CA 2.605 54.399 52.037 -0.405 0.000 0.648 292 A CB -1.898 16.910 19.000 -0.318 0.000 0.832 292 A HN 0.648 nan 8.150 nan 0.000 0.455 293 P HA -0.147 nan 4.420 nan 0.000 0.216 293 P C 1.620 178.752 177.300 -0.280 0.000 1.154 293 P CA 1.727 64.528 63.100 -0.497 0.000 0.865 293 P CB -0.148 31.191 31.700 -0.603 0.000 0.789 294 V N 0.166 119.950 119.914 -0.216 0.000 2.358 294 V HA -0.225 3.824 4.120 -0.118 0.000 0.246 294 V C 2.410 178.441 176.094 -0.105 0.000 1.047 294 V CA 1.962 64.218 62.300 -0.074 0.000 1.035 294 V CB -1.322 30.494 31.823 -0.012 0.000 0.658 294 V HN 0.268 nan 8.190 nan 0.000 0.452 295 N N 1.000 119.573 118.700 -0.211 0.000 2.069 295 N HA -0.243 4.426 4.740 -0.118 0.000 0.191 295 N C 1.606 177.001 175.510 -0.192 0.000 1.031 295 N CA 2.342 55.311 53.050 -0.136 0.000 0.852 295 N CB -0.330 38.041 38.487 -0.193 0.000 1.018 295 N HN 0.665 nan 8.380 nan 0.000 0.423 296 N N -0.126 118.370 118.700 -0.339 0.000 2.166 296 N HA -0.105 4.564 4.740 -0.118 0.000 0.186 296 N C 1.899 177.287 175.510 -0.204 0.000 1.019 296 N CA 0.994 53.789 53.050 -0.425 0.000 0.856 296 N CB 0.092 38.326 38.487 -0.422 0.000 0.993 296 N HN 0.041 nan 8.380 nan 0.000 0.426 297 V N 1.587 121.424 119.914 -0.128 0.000 2.343 297 V HA -0.219 3.830 4.120 -0.118 0.000 0.247 297 V C 2.448 178.503 176.094 -0.066 0.000 1.051 297 V CA 1.908 64.166 62.300 -0.069 0.000 1.036 297 V CB -0.855 30.963 31.823 -0.010 0.000 0.654 297 V HN 0.334 nan 8.190 nan 0.000 0.451 298 A N -0.020 122.795 122.820 -0.008 0.000 1.902 298 A HA -0.110 4.139 4.320 -0.118 0.000 0.217 298 A C 2.412 179.974 177.584 -0.036 0.000 1.181 298 A CA 2.147 54.209 52.037 0.043 0.000 0.623 298 A CB -0.745 18.348 19.000 0.156 0.000 0.818 298 A HN 0.565 nan 8.150 nan 0.000 0.443 299 A N -0.210 122.580 122.820 -0.050 0.000 1.873 299 A HA 0.221 4.470 4.320 -0.118 0.000 0.215 299 A C 2.525 180.071 177.584 -0.064 0.000 1.186 299 A CA 1.978 53.995 52.037 -0.035 0.000 0.616 299 A CB -1.069 17.919 19.000 -0.020 0.000 0.823 299 A HN 1.025 nan 8.150 nan 0.000 0.442 300 A N -0.105 122.661 122.820 -0.090 0.000 1.865 300 A HA -0.092 4.157 4.320 -0.118 0.000 0.217 300 A C 2.157 179.631 177.584 -0.184 0.000 1.191 300 A CA 1.608 53.589 52.037 -0.093 0.000 0.623 300 A CB -0.707 18.244 19.000 -0.081 0.000 0.826 300 A HN 0.467 nan 8.150 nan 0.000 0.444 301 L N -0.900 120.121 121.223 -0.337 0.000 2.201 301 L HA -0.194 4.075 4.340 -0.118 0.000 0.212 301 L C 2.790 179.274 176.870 -0.643 0.000 1.105 301 L CA 1.074 55.536 54.840 -0.630 0.000 0.775 301 L CB -0.620 40.743 42.059 -1.160 0.000 0.913 301 L HN 0.716 nan 8.230 nan 0.000 0.440 302 C N 0.135 119.191 119.300 -0.406 0.000 2.453 302 C HA -0.090 4.299 4.460 -0.118 0.000 0.277 302 C C 3.100 178.062 174.990 -0.046 0.000 1.262 302 C CA 0.862 59.809 59.018 -0.120 0.000 1.718 302 C CB -0.619 27.127 27.740 0.009 0.000 2.031 302 C HN 0.554 nan 8.230 nan 0.000 0.480 303 A N 0.364 123.155 122.820 -0.049 0.000 1.972 303 A HA 0.155 4.404 4.320 -0.118 0.000 0.219 303 A C 2.467 180.053 177.584 0.003 0.000 1.169 303 A CA 2.059 54.095 52.037 -0.001 0.000 0.635 303 A CB -1.052 17.952 19.000 0.006 0.000 0.810 303 A HN 0.876 nan 8.150 nan 0.000 0.446 304 A N -0.041 122.753 122.820 -0.044 0.000 1.902 304 A HA -0.178 4.071 4.320 -0.118 0.000 0.217 304 A C 1.784 179.377 177.584 0.014 0.000 1.181 304 A CA 1.958 53.985 52.037 -0.017 0.000 0.623 304 A CB -0.538 18.424 19.000 -0.063 0.000 0.818 304 A HN 0.425 nan 8.150 nan 0.000 0.443 305 D N -0.617 119.789 120.400 0.010 0.000 2.178 305 D HA -0.059 4.510 4.640 -0.118 0.000 0.202 305 D C 1.976 178.332 176.300 0.093 0.000 0.974 305 D CA 1.067 55.104 54.000 0.063 0.000 0.841 305 D CB -0.153 40.723 40.800 0.126 0.000 0.953 305 D HN 0.195 nan 8.370 nan 0.000 0.478 306 V N 0.767 120.735 119.914 0.089 0.000 2.427 306 V HA -0.156 3.893 4.120 -0.118 0.000 0.248 306 V C 2.369 178.556 176.094 0.156 0.000 1.051 306 V CA 0.946 63.323 62.300 0.129 0.000 1.048 306 V CB -0.198 31.686 31.823 0.101 0.000 0.666 306 V HN 0.221 nan 8.190 nan 0.000 0.456 307 I N -0.547 120.096 120.570 0.122 0.000 2.353 307 I HA -0.199 3.900 4.170 -0.118 0.000 0.248 307 I C 2.476 178.674 176.117 0.135 0.000 1.119 307 I CA 1.419 62.809 61.300 0.149 0.000 1.417 307 I CB -0.271 37.848 38.000 0.199 0.000 1.078 307 I HN 0.263 nan 8.210 nan 0.000 0.421 308 K N 0.342 120.756 120.400 0.024 0.000 2.031 308 K HA -0.160 4.089 4.320 -0.118 0.000 0.205 308 K C 2.085 178.606 176.600 -0.131 0.000 1.049 308 K CA 1.363 57.501 56.287 -0.248 0.000 0.939 308 K CB -0.286 32.005 32.500 -0.348 0.000 0.717 308 K HN 0.104 nan 8.250 nan 0.000 0.438 309 F N 1.725 121.605 119.950 -0.118 0.000 2.154 309 F HA -0.192 4.263 4.527 -0.120 0.000 0.301 309 F C 1.702 177.461 175.800 -0.069 0.000 1.087 309 F CA 1.440 59.388 58.000 -0.088 0.000 1.274 309 F CB 0.017 38.987 39.000 -0.050 0.000 1.009 309 F HN -0.066 nan 8.300 nan 0.000 0.485 310 I N -0.700 119.852 120.570 -0.029 0.000 2.585 310 I HA -0.021 4.078 4.170 -0.118 0.000 0.254 310 I C 2.625 178.662 176.117 -0.133 0.000 1.129 310 I CA 0.981 62.217 61.300 -0.107 0.000 1.455 310 I CB -1.033 37.001 38.000 0.055 0.000 1.111 310 I HN 0.216 nan 8.210 nan 0.000 0.433 311 G N 0.226 108.992 108.800 -0.056 0.000 2.448 311 G HA2 -0.142 3.747 3.960 -0.118 0.000 0.218 311 G HA3 -0.142 3.747 3.960 -0.118 0.000 0.218 311 G C 0.673 175.549 174.900 -0.040 0.000 1.135 311 G CA -0.039 45.045 45.100 -0.026 0.000 0.784 311 G HN 0.325 nan 8.290 nan 0.000 0.543 312 K N -1.055 119.261 120.400 -0.140 0.000 3.974 312 K HA -0.251 3.998 4.320 -0.118 0.000 0.280 312 K C 0.027 176.575 176.600 -0.087 0.000 0.949 312 K CA 0.887 57.065 56.287 -0.183 0.000 0.817 312 K CB -1.658 30.725 32.500 -0.194 0.000 1.535 312 K HN 0.869 nan 8.250 nan 0.000 0.444 313 Y N -2.783 117.411 120.300 -0.177 0.000 2.729 313 Y HA 0.407 4.883 4.550 -0.123 0.000 0.266 313 Y C 0.049 175.879 175.900 -0.117 0.000 1.064 313 Y CA -0.093 57.903 58.100 -0.173 0.000 1.251 313 Y CB 1.019 39.342 38.460 -0.228 0.000 1.379 313 Y HN 0.111 nan 8.280 nan 0.000 0.569 314 S N 0.475 115.882 115.700 -0.487 0.000 2.578 314 S HA 0.557 4.956 4.470 -0.118 0.000 0.272 314 S C -1.341 173.099 174.600 -0.266 0.000 1.145 314 S CA 0.084 58.104 58.200 -0.300 0.000 0.835 314 S CB 0.928 63.845 63.200 -0.471 0.000 1.104 314 S HN 0.672 nan 8.310 nan 0.000 0.458 315 E N 2.254 122.391 120.200 -0.106 0.000 2.290 315 E HA 0.548 4.827 4.350 -0.118 0.000 0.277 315 E C -2.866 173.706 176.600 -0.047 0.000 1.035 315 E CA -1.632 54.729 56.400 -0.065 0.000 0.873 315 E CB -0.461 29.230 29.700 -0.015 0.000 1.029 315 E HN 0.552 nan 8.360 nan 0.000 0.419 316 P HA 0.068 nan 4.420 nan 0.000 0.268 316 P C 0.494 177.833 177.300 0.064 0.000 1.205 316 P CA -0.527 62.592 63.100 0.032 0.000 0.771 316 P CB 0.803 32.552 31.700 0.081 0.000 0.858 317 L N 2.414 123.712 121.223 0.125 0.000 2.046 317 L HA -0.141 4.128 4.340 -0.118 0.000 0.208 317 L C 1.785 178.696 176.870 0.067 0.000 1.077 317 L CA 2.038 56.959 54.840 0.136 0.000 0.747 317 L CB -1.609 40.608 42.059 0.263 0.000 0.896 317 L HN 0.382 nan 8.230 nan 0.000 0.432 318 S N -0.842 114.914 115.700 0.094 0.000 2.942 318 S HA 0.112 4.511 4.470 -0.118 0.000 0.244 318 S C 0.380 174.951 174.600 -0.048 0.000 1.011 318 S CA -0.396 57.773 58.200 -0.052 0.000 1.102 318 S CB -0.858 62.311 63.200 -0.052 0.000 0.812 318 S HN 0.015 nan 8.310 nan 0.000 0.486 319 L N 2.989 124.194 121.223 -0.030 0.000 2.313 319 L HA 0.387 4.656 4.340 -0.118 0.000 0.282 319 L C 0.554 177.393 176.870 -0.053 0.000 1.092 319 L CA 0.418 55.231 54.840 -0.044 0.000 0.831 319 L CB -0.473 41.572 42.059 -0.023 0.000 1.159 319 L HN 0.350 nan 8.230 nan 0.000 0.442 320 N N 2.498 121.164 118.700 -0.057 0.000 2.741 320 N HA -0.228 4.441 4.740 -0.118 0.000 0.250 320 N C -0.560 174.913 175.510 -0.061 0.000 1.115 320 N CA 0.926 53.948 53.050 -0.048 0.000 0.724 320 N CB -0.648 37.814 38.487 -0.041 0.000 1.090 320 N HN 0.637 nan 8.380 nan 0.000 0.558 321 K N -0.171 120.181 120.400 -0.080 0.000 2.551 321 K HA 0.424 4.673 4.320 -0.118 0.000 0.269 321 K C -0.425 176.089 176.600 -0.142 0.000 0.949 321 K CA -0.679 55.541 56.287 -0.111 0.000 0.849 321 K CB 2.433 34.855 32.500 -0.130 0.000 1.411 321 K HN 0.045 nan 8.250 nan 0.000 0.432 322 R N 2.964 123.381 120.500 -0.138 0.000 2.310 322 R HA 0.399 4.668 4.340 -0.118 0.000 0.316 322 R C -1.080 175.119 176.300 -0.169 0.000 1.004 322 R CA -0.347 55.671 56.100 -0.136 0.000 0.900 322 R CB 0.311 30.568 30.300 -0.071 0.000 1.152 322 R HN 0.548 nan 8.270 nan 0.000 0.513 323 I N 2.743 123.101 120.570 -0.353 0.000 2.440 323 I HA 0.458 4.557 4.170 -0.118 0.000 0.294 323 I C 0.665 176.728 176.117 -0.090 0.000 0.995 323 I CA -0.585 60.529 61.300 -0.310 0.000 1.306 323 I CB 2.037 39.639 38.000 -0.664 0.000 1.407 323 I HN 0.688 nan 8.210 nan 0.000 0.501 324 G N 6.109 114.988 108.800 0.131 0.000 2.643 324 G HA2 0.724 4.613 3.960 -0.118 0.000 0.305 324 G HA3 0.724 4.613 3.960 -0.118 0.000 0.305 324 G C -1.236 173.913 174.900 0.414 0.000 1.387 324 G CA -0.336 44.898 45.100 0.223 0.000 0.982 324 G HN 0.328 nan 8.290 nan 0.000 0.501 325 I N 2.117 122.888 120.570 0.335 0.000 2.389 325 I HA 0.335 4.434 4.170 -0.118 0.000 0.288 325 I C 0.109 176.452 176.117 0.377 0.000 0.999 325 I CA -0.754 60.789 61.300 0.404 0.000 1.129 325 I CB 1.206 39.379 38.000 0.289 0.000 1.288 325 I HN 0.448 nan 8.210 nan 0.000 0.444 326 W N 4.146 125.505 121.300 0.098 0.000 2.161 326 W HA 0.184 4.767 4.660 -0.128 0.000 0.344 326 W C 1.064 177.633 176.519 0.083 0.000 1.262 326 W CA -0.201 57.194 57.345 0.083 0.000 1.270 326 W CB 1.459 30.957 29.460 0.063 0.000 1.126 326 W HN 0.623 nan 8.180 nan 0.000 0.598 327 S N -1.241 114.614 115.700 0.258 0.000 2.549 327 S HA -0.093 4.306 4.470 -0.118 0.000 0.225 327 S C 0.433 175.142 174.600 0.180 0.000 1.039 327 S CA 0.249 58.569 58.200 0.199 0.000 0.942 327 S CB -0.063 63.248 63.200 0.186 0.000 0.881 327 S HN 0.529 nan 8.310 nan 0.000 0.503 328 D N 1.591 122.109 120.400 0.196 0.000 2.388 328 D HA 0.217 4.787 4.640 -0.118 0.000 0.221 328 D C 0.178 176.571 176.300 0.154 0.000 1.133 328 D CA -0.294 53.794 54.000 0.146 0.000 0.831 328 D CB -0.268 40.594 40.800 0.104 0.000 0.962 328 D HN 0.783 nan 8.370 nan 0.000 0.502 329 E N -0.277 120.036 120.200 0.187 0.000 2.431 329 E HA 0.177 4.456 4.350 -0.118 0.000 0.287 329 E C -1.089 175.566 176.600 0.092 0.000 1.032 329 E CA -0.978 55.485 56.400 0.105 0.000 0.839 329 E CB 0.726 30.456 29.700 0.051 0.000 1.218 329 E HN -0.210 nan 8.360 nan 0.000 0.424 330 I N 2.344 122.938 120.570 0.039 0.000 2.577 330 I HA 0.177 4.276 4.170 -0.118 0.000 0.299 330 I C 0.044 176.149 176.117 -0.021 0.000 1.157 330 I CA 0.694 62.014 61.300 0.033 0.000 1.418 330 I CB -1.702 36.308 38.000 0.017 0.000 1.467 330 I HN 0.616 nan 8.210 nan 0.000 0.624 331 K N 6.211 126.614 120.400 0.005 0.000 2.557 331 K HA 0.638 4.887 4.320 -0.118 0.000 0.261 331 K C -1.963 174.675 176.600 0.063 0.000 0.932 331 K CA -0.702 55.510 56.287 -0.124 0.000 0.829 331 K CB 2.807 34.976 32.500 -0.552 0.000 1.358 331 K HN 0.428 nan 8.250 nan 0.000 0.430 332 I N 2.632 123.234 120.570 0.054 0.000 2.722 332 I HA 0.498 4.597 4.170 -0.118 0.000 0.295 332 I C -1.899 174.326 176.117 0.181 0.000 1.161 332 I CA -0.433 60.996 61.300 0.216 0.000 1.032 332 I CB 1.888 39.993 38.000 0.176 0.000 1.244 332 I HN 0.817 nan 8.210 nan 0.000 0.421 333 H N 5.210 124.385 119.070 0.174 0.000 3.038 333 H HA 0.513 4.996 4.556 -0.121 0.000 0.362 333 H C -1.979 173.418 175.328 0.114 0.000 1.167 333 H CA -0.463 55.644 56.048 0.098 0.000 1.197 333 H CB 2.181 31.971 29.762 0.046 0.000 1.840 333 H HN 0.641 nan 8.280 nan 0.000 0.540 334 S N 3.969 119.395 115.700 -0.457 0.000 2.503 334 S HA 0.459 4.858 4.470 -0.118 0.000 0.301 334 S C -0.472 173.959 174.600 -0.281 0.000 1.087 334 S CA -1.018 57.029 58.200 -0.254 0.000 1.042 334 S CB 2.572 65.650 63.200 -0.203 0.000 1.043 334 S HN 0.616 nan 8.310 nan 0.000 0.489 335 Q N 1.584 121.338 119.800 -0.077 0.000 2.241 335 Q HA 0.328 4.597 4.340 -0.118 0.000 0.254 335 Q C -0.479 175.479 176.000 -0.070 0.000 0.917 335 Q CA -0.611 55.178 55.803 -0.023 0.000 0.919 335 Q CB 1.029 29.771 28.738 0.008 0.000 1.237 335 Q HN 0.758 nan 8.270 nan 0.000 0.434 336 N N 2.168 120.834 118.700 -0.057 0.000 2.513 336 N HA 0.087 4.756 4.740 -0.118 0.000 0.268 336 N C -0.603 174.870 175.510 -0.061 0.000 1.180 336 N CA 0.565 53.580 53.050 -0.059 0.000 0.948 336 N CB 0.472 38.933 38.487 -0.043 0.000 1.083 336 N HN 0.568 nan 8.380 nan 0.000 0.455 337 M N 2.183 121.748 119.600 -0.058 0.000 4.145 337 M HA 0.244 4.653 4.480 -0.118 0.000 0.493 337 M C 0.186 176.470 176.300 -0.027 0.000 1.957 337 M CA -0.591 54.677 55.300 -0.053 0.000 0.584 337 M CB 1.038 33.598 32.600 -0.067 0.000 1.446 337 M HN 0.559 nan 8.290 nan 0.000 0.557 338 G N 0.726 109.511 108.800 -0.025 0.000 2.537 338 G HA2 0.629 4.518 3.960 -0.118 0.000 0.273 338 G HA3 0.629 4.518 3.960 -0.118 0.000 0.273 338 G C 0.248 175.147 174.900 -0.002 0.000 1.189 338 G CA -0.457 44.633 45.100 -0.016 0.000 0.881 338 G HN 0.624 nan 8.290 nan 0.000 0.535 339 R N -0.597 119.906 120.500 0.004 0.000 2.585 339 R HA 0.458 4.727 4.340 -0.118 0.000 0.275 339 R C 0.611 176.917 176.300 0.009 0.000 1.018 339 R CA 0.605 56.715 56.100 0.017 0.000 1.072 339 R CB 0.042 30.349 30.300 0.013 0.000 0.953 339 R HN 1.320 nan 8.270 nan 0.000 0.419 340 S N 2.733 118.442 115.700 0.015 0.000 2.519 340 S HA 0.574 4.973 4.470 -0.118 0.000 0.309 340 S C -1.943 172.664 174.600 0.012 0.000 1.100 340 S CA -1.409 56.797 58.200 0.009 0.000 1.059 340 S CB 2.083 65.287 63.200 0.006 0.000 1.008 340 S HN 0.520 nan 8.310 nan 0.000 0.478 341 P HA 0.008 nan 4.420 nan 0.000 0.217 341 P C 0.350 177.655 177.300 0.009 0.000 1.151 341 P CA 0.599 63.704 63.100 0.008 0.000 0.828 341 P CB 0.020 31.723 31.700 0.004 0.000 0.788 342 V N 0.022 119.939 119.914 0.006 0.000 2.743 342 V HA 0.032 4.081 4.120 -0.118 0.000 0.356 342 V C 0.624 176.722 176.094 0.007 0.000 1.594 342 V CA -0.281 62.022 62.300 0.005 0.000 1.652 342 V CB -1.594 30.230 31.823 0.002 0.000 1.389 342 V HN 0.167 nan 8.190 nan 0.000 0.514 343 C N 1.131 120.439 119.300 0.012 0.000 2.329 343 C HA 0.704 5.093 4.460 -0.118 0.000 0.329 343 C C 1.792 176.791 174.990 0.015 0.000 1.275 343 C CA 0.262 59.289 59.018 0.016 0.000 1.726 343 C CB 0.954 28.709 27.740 0.026 0.000 2.291 343 C HN 0.792 nan 8.230 nan 0.000 0.514 344 S N 3.062 118.771 115.700 0.014 0.000 2.603 344 S HA 0.142 4.541 4.470 -0.118 0.000 0.220 344 S C 1.103 175.711 174.600 0.013 0.000 0.967 344 S CA 1.225 59.431 58.200 0.011 0.000 0.920 344 S CB -0.008 63.197 63.200 0.009 0.000 0.773 344 S HN 0.785 nan 8.310 nan 0.000 0.529 345 V N -0.318 119.608 119.914 0.019 0.000 3.151 345 V HA 0.038 4.087 4.120 -0.118 0.000 0.241 345 V C 1.451 177.556 176.094 0.019 0.000 1.173 345 V CA 0.917 63.228 62.300 0.018 0.000 1.154 345 V CB 0.702 32.540 31.823 0.025 0.000 0.898 345 V HN 0.899 nan 8.190 nan 0.000 0.473 346 C N -0.543 118.775 119.300 0.030 0.000 3.395 346 C HA 0.741 5.130 4.460 -0.118 0.000 0.264 346 C C 1.081 176.094 174.990 0.038 0.000 2.141 346 C CA -0.485 58.557 59.018 0.041 0.000 1.689 346 C CB -1.141 26.643 27.740 0.074 0.000 3.416 346 C HN 0.338 nan 8.230 nan 0.000 0.432 347 G N 1.196 110.012 108.800 0.026 0.000 2.531 347 G HA2 0.502 4.391 3.960 -0.118 0.000 0.253 347 G HA3 0.502 4.391 3.960 -0.118 0.000 0.253 347 G C 0.433 175.342 174.900 0.015 0.000 1.439 347 G CA 0.257 45.370 45.100 0.021 0.000 1.056 347 G HN 1.000 nan 8.290 nan 0.000 0.555 348 N N 0.000 118.706 118.700 0.011 0.000 1.763 348 N HA 0.000 4.669 4.740 -0.118 0.000 0.220 348 N CA 0.000 53.054 53.050 0.008 0.000 0.885 348 N CB 0.000 38.490 38.487 0.005 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667