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 2b76_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQTFQADLAI VGAGGAGLRA AIAAAQANPN AKIALISKVY PMRSHTVAAQ DATA SEQUENCE GGSAAVAQDH DSFEYHFHDT VAGGDWLCEQ DVVDYFVHHC PTEMTQLELW DATA SEQUENCE GCPWSRRPDG SVNVRRFGGM KIERTWFAAD KTGFHMLHTL FQTSLQFPQI DATA SEQUENCE QRFDEHFVLD ILVDDGHVRG LVAMNMMEGT LVQIRANAVV MATGGAGRVY DATA SEQUENCE RYNTNGGIVT GDGMGMALSH GVPLRDMEFV QYHPTGLPGS GILMTEGCRG DATA SEQUENCE EGGILVNKNG YRYLQDYGMG PETPLGEPKN KYMELGPRDK VSQAFWHEWR DATA SEQUENCE KGNTISTPRG DVVYLDLRHL GEKKLHERLP FICELAKAYV GVDPVKEPIP DATA SEQUENCE VRPTAHYTMG GIETDQNCET RIKGLFAVGE CSSVGLHGAN RLGSNSLAEL DATA SEQUENCE VVFGRLAGEQ ATERAATAGN GNEAAIEAQA AGVEQRLKDL VNQDGGENWA DATA SEQUENCE KIRDEMGLAM EEGCGIYRTP ELMQKTIDKL AELQERFKRV RITDTSSVFN DATA SEQUENCE TDLLYTIELG HGLNVAECMA HSAMARKESR GAHQRLDEGC TERDDVNFLK DATA SEQUENCE HTLAFRDADG TTRLEYSDVK ITTLPPA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.345 176.300 0.075 0.000 1.140 0 M CA 0.000 55.336 55.300 0.059 0.000 0.988 0 M CB 0.000 32.626 32.600 0.044 0.000 1.302 1 Q N 2.496 122.370 119.800 0.123 0.000 2.278 1 Q HA 0.627 4.942 4.340 -0.042 0.000 0.257 1 Q C -0.911 175.219 176.000 0.216 0.000 0.928 1 Q CA -0.109 55.776 55.803 0.136 0.000 0.932 1 Q CB 1.296 30.165 28.738 0.218 0.000 1.221 1 Q HN 0.702 nan 8.270 nan 0.000 0.434 2 T N 3.087 117.713 114.554 0.120 0.000 2.881 2 T HA 0.619 4.943 4.350 -0.042 0.000 0.278 2 T C -1.126 173.695 174.700 0.201 0.000 0.982 2 T CA -0.032 62.171 62.100 0.172 0.000 0.989 2 T CB 0.376 69.274 68.868 0.049 0.000 1.058 2 T HN 0.445 nan 8.240 nan 0.000 0.529 3 F N 0.248 120.181 119.950 -0.028 0.000 2.672 3 F HA 0.423 4.920 4.527 -0.050 0.000 0.311 3 F C -0.299 175.481 175.800 -0.033 0.000 1.113 3 F CA -1.080 56.917 58.000 -0.005 0.000 0.996 3 F CB 2.106 41.113 39.000 0.012 0.000 1.286 3 F HN 0.267 nan 8.300 nan 0.000 0.441 4 Q N 1.392 121.293 119.800 0.169 0.000 2.257 4 Q HA 0.932 5.246 4.340 -0.042 0.000 0.262 4 Q C -1.227 174.833 176.000 0.100 0.000 0.997 4 Q CA -0.750 55.105 55.803 0.086 0.000 0.873 4 Q CB 2.229 30.994 28.738 0.046 0.000 1.312 4 Q HN 0.862 nan 8.270 nan 0.000 0.450 5 A N 1.696 124.550 122.820 0.057 0.000 2.590 5 A HA 0.343 4.637 4.320 -0.042 0.000 0.296 5 A C -0.535 177.066 177.584 0.028 0.000 1.050 5 A CA -0.547 51.521 52.037 0.051 0.000 0.697 5 A CB 0.851 19.871 19.000 0.034 0.000 1.277 5 A HN 0.666 nan 8.150 nan 0.000 0.411 6 D N -0.216 120.201 120.400 0.027 0.000 2.091 6 D HA 0.107 4.722 4.640 -0.042 0.000 0.199 6 D C 0.641 176.949 176.300 0.014 0.000 0.980 6 D CA 2.509 56.521 54.000 0.020 0.000 0.831 6 D CB 0.002 40.813 40.800 0.018 0.000 0.987 6 D HN 0.686 nan 8.370 nan 0.000 0.460 7 L N -3.088 118.137 121.223 0.004 0.000 2.415 7 L HA 0.813 5.127 4.340 -0.042 0.000 0.256 7 L C -1.181 175.674 176.870 -0.024 0.000 1.010 7 L CA -1.305 53.530 54.840 -0.007 0.000 0.826 7 L CB 2.442 44.489 42.059 -0.019 0.000 1.405 7 L HN -0.235 nan 8.230 nan 0.000 0.410 8 A N 2.327 125.125 122.820 -0.036 0.000 2.332 8 A HA 0.796 5.090 4.320 -0.042 0.000 0.300 8 A C -0.729 176.819 177.584 -0.061 0.000 1.153 8 A CA -0.239 51.756 52.037 -0.070 0.000 0.764 8 A CB 0.627 19.561 19.000 -0.110 0.000 1.174 8 A HN 0.719 nan 8.150 nan 0.000 0.467 9 I N 3.539 124.074 120.570 -0.059 0.000 2.287 9 I HA 0.149 4.294 4.170 -0.042 0.000 0.290 9 I C -0.325 175.754 176.117 -0.062 0.000 1.069 9 I CA -0.417 60.853 61.300 -0.050 0.000 1.237 9 I CB 1.296 39.273 38.000 -0.040 0.000 1.418 9 I HN 0.336 nan 8.210 nan 0.000 0.481 10 V N 6.789 126.659 119.914 -0.073 0.000 2.439 10 V HA 0.529 4.624 4.120 -0.042 0.000 0.271 10 V C 0.767 176.816 176.094 -0.075 0.000 1.040 10 V CA 0.056 62.300 62.300 -0.093 0.000 1.002 10 V CB 0.106 31.858 31.823 -0.118 0.000 1.000 10 V HN 1.039 nan 8.190 nan 0.000 0.477 11 G N 4.251 113.009 108.800 -0.069 0.000 2.785 11 G HA2 0.311 4.246 3.960 -0.042 0.000 0.686 11 G HA3 0.311 4.246 3.960 -0.042 0.000 0.686 11 G C -0.218 174.665 174.900 -0.028 0.000 1.155 11 G CA -0.219 44.850 45.100 -0.052 0.000 0.760 11 G HN 1.671 nan 8.290 nan 0.000 0.624 12 A N 1.199 124.005 122.820 -0.023 0.000 2.674 12 A HA 0.814 5.108 4.320 -0.042 0.000 0.286 12 A C 1.223 178.798 177.584 -0.014 0.000 0.980 12 A CA 1.027 53.059 52.037 -0.009 0.000 1.028 12 A CB -0.112 18.887 19.000 -0.002 0.000 1.199 12 A HN 2.213 nan 8.150 nan 0.000 0.499 13 G N -0.230 108.568 108.800 -0.003 0.000 2.666 13 G HA2 0.423 4.357 3.960 -0.042 0.000 0.207 13 G HA3 0.423 4.357 3.960 -0.042 0.000 0.207 13 G C 1.196 176.111 174.900 0.026 0.000 1.481 13 G CA 0.321 45.426 45.100 0.008 0.000 1.071 13 G HN 0.625 nan 8.290 nan 0.000 0.572 14 G N 0.329 109.159 108.800 0.050 0.000 2.679 14 G HA2 -0.032 3.903 3.960 -0.042 0.000 0.217 14 G HA3 -0.032 3.903 3.960 -0.042 0.000 0.217 14 G C 2.038 176.984 174.900 0.075 0.000 1.267 14 G CA 2.651 47.795 45.100 0.074 0.000 0.799 14 G HN 0.984 nan 8.290 nan 0.000 0.606 15 A N 0.547 123.414 122.820 0.079 0.000 1.841 15 A HA 0.154 4.448 4.320 -0.042 0.000 0.216 15 A C 2.723 180.335 177.584 0.046 0.000 1.199 15 A CA 2.384 54.470 52.037 0.080 0.000 0.621 15 A CB -1.279 17.773 19.000 0.086 0.000 0.835 15 A HN 0.877 nan 8.150 nan 0.000 0.445 16 G N -1.232 107.583 108.800 0.025 0.000 2.776 16 G HA2 0.072 4.006 3.960 -0.042 0.000 0.209 16 G HA3 0.072 4.006 3.960 -0.042 0.000 0.209 16 G C 1.330 176.226 174.900 -0.007 0.000 1.145 16 G CA 0.624 45.725 45.100 0.002 0.000 0.791 16 G HN 0.383 nan 8.290 nan 0.000 0.530 17 L N -0.676 120.550 121.223 0.006 0.000 2.130 17 L HA 0.168 4.483 4.340 -0.042 0.000 0.200 17 L C 2.867 179.712 176.870 -0.040 0.000 1.075 17 L CA 0.627 55.463 54.840 -0.008 0.000 0.768 17 L CB -0.157 41.913 42.059 0.018 0.000 0.933 17 L HN 0.196 nan 8.230 nan 0.000 0.451 18 R N 0.702 121.201 120.500 -0.001 0.000 2.139 18 R HA -0.153 4.162 4.340 -0.042 0.000 0.243 18 R C 2.022 178.311 176.300 -0.019 0.000 1.145 18 R CA 1.738 57.844 56.100 0.010 0.000 0.976 18 R CB -0.524 29.835 30.300 0.098 0.000 0.866 18 R HN 0.430 nan 8.270 nan 0.000 0.449 19 A N -0.035 122.772 122.820 -0.022 0.000 1.930 19 A HA 0.023 4.318 4.320 -0.042 0.000 0.217 19 A C 2.354 179.883 177.584 -0.091 0.000 1.175 19 A CA 1.471 53.480 52.037 -0.048 0.000 0.627 19 A CB -0.995 17.981 19.000 -0.041 0.000 0.815 19 A HN 0.458 nan 8.150 nan 0.000 0.443 20 A N 0.650 123.410 122.820 -0.101 0.000 1.859 20 A HA -0.189 4.106 4.320 -0.042 0.000 0.217 20 A C 2.084 179.527 177.584 -0.236 0.000 1.198 20 A CA 1.791 53.744 52.037 -0.139 0.000 0.629 20 A CB -0.755 18.171 19.000 -0.124 0.000 0.830 20 A HN 0.463 nan 8.150 nan 0.000 0.446 21 I N -0.309 120.073 120.570 -0.312 0.000 2.118 21 I HA -0.353 3.792 4.170 -0.042 0.000 0.241 21 I C 3.010 178.918 176.117 -0.349 0.000 1.070 21 I CA 1.699 62.689 61.300 -0.517 0.000 1.327 21 I CB -1.321 36.383 38.000 -0.493 0.000 1.034 21 I HN 0.431 nan 8.210 nan 0.000 0.405 22 A N 1.114 123.836 122.820 -0.163 0.000 1.851 22 A HA -0.171 4.124 4.320 -0.042 0.000 0.216 22 A C 2.582 180.113 177.584 -0.090 0.000 1.195 22 A CA 2.292 54.286 52.037 -0.072 0.000 0.622 22 A CB -1.034 17.944 19.000 -0.037 0.000 0.831 22 A HN 0.454 nan 8.150 nan 0.000 0.444 23 A N -0.477 122.279 122.820 -0.106 0.000 2.024 23 A HA 0.143 4.437 4.320 -0.042 0.000 0.220 23 A C 2.341 179.880 177.584 -0.075 0.000 1.164 23 A CA 2.036 54.021 52.037 -0.087 0.000 0.643 23 A CB -0.826 18.119 19.000 -0.091 0.000 0.806 23 A HN 1.148 nan 8.150 nan 0.000 0.451 24 A N -0.583 122.159 122.820 -0.130 0.000 2.066 24 A HA -0.054 4.240 4.320 -0.042 0.000 0.218 24 A C 1.951 179.526 177.584 -0.016 0.000 1.157 24 A CA 1.354 53.322 52.037 -0.116 0.000 0.670 24 A CB -0.276 18.519 19.000 -0.342 0.000 0.804 24 A HN 0.749 nan 8.150 nan 0.000 0.453 25 Q N -1.616 118.175 119.800 -0.015 0.000 2.280 25 Q HA 0.444 4.759 4.340 -0.042 0.000 0.244 25 Q C 1.848 177.880 176.000 0.054 0.000 0.847 25 Q CA 0.473 56.325 55.803 0.080 0.000 0.945 25 Q CB -0.043 28.787 28.738 0.154 0.000 1.115 25 Q HN 0.398 nan 8.270 nan 0.000 0.513 26 A N 2.306 125.138 122.820 0.019 0.000 2.024 26 A HA -0.153 4.142 4.320 -0.042 0.000 0.220 26 A C 0.798 178.392 177.584 0.017 0.000 1.164 26 A CA 1.485 53.529 52.037 0.012 0.000 0.643 26 A CB -0.351 18.641 19.000 -0.014 0.000 0.806 26 A HN 0.531 nan 8.150 nan 0.000 0.451 27 N N -2.276 116.437 118.700 0.020 0.000 2.812 27 N HA 0.249 4.963 4.740 -0.042 0.000 0.262 27 N C -2.821 172.710 175.510 0.036 0.000 1.241 27 N CA -1.025 52.040 53.050 0.025 0.000 0.854 27 N CB 1.112 39.607 38.487 0.013 0.000 1.506 27 N HN -0.246 nan 8.380 nan 0.000 0.576 28 P HA -0.132 nan 4.420 nan 0.000 0.215 28 P C 0.063 177.391 177.300 0.047 0.000 1.157 28 P CA 1.173 64.309 63.100 0.060 0.000 0.874 28 P CB 0.118 31.849 31.700 0.051 0.000 0.790 29 N N -0.673 118.047 118.700 0.033 0.000 2.434 29 N HA 0.146 4.861 4.740 -0.042 0.000 0.196 29 N C 0.350 175.877 175.510 0.030 0.000 1.183 29 N CA -0.049 53.019 53.050 0.030 0.000 0.849 29 N CB 0.075 38.576 38.487 0.023 0.000 0.992 29 N HN 0.099 nan 8.380 nan 0.000 0.460 30 A N 1.273 124.110 122.820 0.029 0.000 2.371 30 A HA 0.159 4.454 4.320 -0.042 0.000 0.257 30 A C 0.630 178.232 177.584 0.031 0.000 1.089 30 A CA -0.295 51.757 52.037 0.024 0.000 0.794 30 A CB 0.759 19.767 19.000 0.012 0.000 1.029 30 A HN -0.054 nan 8.150 nan 0.000 0.488 31 K N 2.929 123.350 120.400 0.034 0.000 2.229 31 K HA 0.311 4.606 4.320 -0.042 0.000 0.247 31 K C -1.127 175.501 176.600 0.047 0.000 1.117 31 K CA -0.052 56.265 56.287 0.049 0.000 1.036 31 K CB -0.518 32.017 32.500 0.058 0.000 1.654 31 K HN 0.600 nan 8.250 nan 0.000 0.405 32 I N 2.186 122.778 120.570 0.036 0.000 2.342 32 I HA 0.171 4.316 4.170 -0.042 0.000 0.291 32 I C 0.331 176.481 176.117 0.054 0.000 1.010 32 I CA -0.270 61.044 61.300 0.023 0.000 1.308 32 I CB 1.644 39.636 38.000 -0.013 0.000 1.400 32 I HN 0.339 nan 8.210 nan 0.000 0.488 33 A N 7.084 129.933 122.820 0.049 0.000 2.273 33 A HA 0.684 4.978 4.320 -0.042 0.000 0.315 33 A C -0.910 176.702 177.584 0.046 0.000 1.256 33 A CA -0.502 51.599 52.037 0.106 0.000 0.851 33 A CB 0.686 19.691 19.000 0.009 0.000 1.172 33 A HN 0.608 nan 8.150 nan 0.000 0.508 34 L N 4.668 125.952 121.223 0.103 0.000 2.272 34 L HA 0.612 4.926 4.340 -0.042 0.000 0.284 34 L C -1.035 175.883 176.870 0.079 0.000 1.045 34 L CA -0.251 54.620 54.840 0.053 0.000 0.842 34 L CB 0.171 42.258 42.059 0.047 0.000 1.224 34 L HN 0.555 nan 8.230 nan 0.000 0.430 35 I N 3.901 124.476 120.570 0.008 0.000 2.488 35 I HA 0.729 4.873 4.170 -0.042 0.000 0.299 35 I C 0.339 176.446 176.117 -0.015 0.000 0.984 35 I CA 0.089 61.393 61.300 0.006 0.000 1.250 35 I CB 1.796 39.729 38.000 -0.112 0.000 1.389 35 I HN 0.661 nan 8.210 nan 0.000 0.488 36 S N 3.360 119.059 115.700 -0.003 0.000 2.567 36 S HA 0.418 4.862 4.470 -0.042 0.000 0.270 36 S C -0.192 174.386 174.600 -0.037 0.000 1.152 36 S CA -0.822 57.354 58.200 -0.040 0.000 0.835 36 S CB 1.302 64.474 63.200 -0.047 0.000 1.115 36 S HN 0.735 nan 8.310 nan 0.000 0.459 37 K N 1.068 121.448 120.400 -0.032 0.000 2.374 37 K HA 0.437 4.731 4.320 -0.042 0.000 0.196 37 K C 0.401 177.012 176.600 0.018 0.000 1.023 37 K CA 0.261 56.558 56.287 0.017 0.000 1.103 37 K CB 0.213 32.774 32.500 0.102 0.000 0.848 37 K HN 0.838 nan 8.250 nan 0.000 0.528 38 V N -2.382 117.519 119.914 -0.022 0.000 3.120 38 V HA 0.409 4.504 4.120 -0.042 0.000 0.303 38 V C -1.183 174.864 176.094 -0.080 0.000 1.238 38 V CA -1.466 60.845 62.300 0.019 0.000 1.008 38 V CB 0.832 32.692 31.823 0.063 0.000 1.064 38 V HN 0.069 nan 8.190 nan 0.000 0.434 39 Y N 3.846 124.125 120.300 -0.034 0.000 2.712 39 Y HA 0.255 4.781 4.550 -0.040 0.000 0.333 39 Y C -0.889 174.873 175.900 -0.229 0.000 1.225 39 Y CA -0.348 57.674 58.100 -0.130 0.000 1.499 39 Y CB 0.297 38.658 38.460 -0.166 0.000 1.288 39 Y HN 0.554 nan 8.280 nan 0.000 0.575 40 P HA -0.309 nan 4.420 nan 0.000 0.218 40 P C 1.233 178.301 177.300 -0.387 0.000 1.150 40 P CA 2.141 65.063 63.100 -0.298 0.000 0.841 40 P CB -0.027 31.508 31.700 -0.277 0.000 0.784 41 M N -2.048 117.205 119.600 -0.579 0.000 2.558 41 M HA 0.051 4.505 4.480 -0.042 0.000 0.255 41 M C 1.173 177.330 176.300 -0.238 0.000 1.113 41 M CA 1.353 56.325 55.300 -0.547 0.000 1.097 41 M CB -0.761 31.373 32.600 -0.776 0.000 1.426 41 M HN -0.130 nan 8.290 nan 0.000 0.488 42 R N 1.222 121.656 120.500 -0.111 0.000 2.334 42 R HA 0.336 4.650 4.340 -0.042 0.000 0.220 42 R C 0.135 176.452 176.300 0.029 0.000 0.917 42 R CA -0.022 56.079 56.100 0.003 0.000 1.073 42 R CB -0.450 29.881 30.300 0.052 0.000 1.056 42 R HN 0.318 nan 8.270 nan 0.000 0.506 43 S N 1.420 117.115 115.700 -0.008 0.000 2.554 43 S HA -0.100 4.345 4.470 -0.042 0.000 0.290 43 S C 1.128 175.792 174.600 0.107 0.000 1.309 43 S CA -0.076 58.145 58.200 0.035 0.000 1.047 43 S CB 0.454 63.651 63.200 -0.004 0.000 0.828 43 S HN 0.388 nan 8.310 nan 0.000 0.509 44 H N 2.333 121.408 119.070 0.008 0.000 2.492 44 H HA -0.081 4.449 4.556 -0.042 0.000 0.296 44 H C 1.837 177.191 175.328 0.043 0.000 1.095 44 H CA 2.004 58.064 56.048 0.021 0.000 1.281 44 H CB -0.487 29.274 29.762 -0.001 0.000 1.374 44 H HN 0.609 nan 8.280 nan 0.000 0.545 45 T N 0.037 114.635 114.554 0.073 0.000 3.025 45 T HA -0.124 4.201 4.350 -0.042 0.000 0.270 45 T C 2.214 176.923 174.700 0.015 0.000 1.126 45 T CA 1.028 63.148 62.100 0.033 0.000 1.105 45 T CB -0.518 68.390 68.868 0.067 0.000 0.884 45 T HN 0.444 nan 8.240 nan 0.000 0.522 46 V N 0.228 120.155 119.914 0.021 0.000 2.427 46 V HA 0.033 4.128 4.120 -0.042 0.000 0.248 46 V C 2.502 178.627 176.094 0.050 0.000 1.051 46 V CA 1.414 63.772 62.300 0.098 0.000 1.048 46 V CB -1.360 30.547 31.823 0.141 0.000 0.666 46 V HN 0.399 nan 8.190 nan 0.000 0.456 47 A N 0.503 123.269 122.820 -0.091 0.000 2.252 47 A HA 0.645 4.940 4.320 -0.042 0.000 0.207 47 A C 1.325 178.887 177.584 -0.037 0.000 1.194 47 A CA 0.556 52.538 52.037 -0.092 0.000 0.809 47 A CB -1.005 17.859 19.000 -0.227 0.000 0.814 47 A HN 1.008 nan 8.150 nan 0.000 0.482 48 A N -0.892 121.924 122.820 -0.007 0.000 2.388 48 A HA 0.501 4.795 4.320 -0.042 0.000 0.257 48 A C 0.686 178.335 177.584 0.109 0.000 1.095 48 A CA -0.103 51.969 52.037 0.059 0.000 0.791 48 A CB 0.472 19.522 19.000 0.083 0.000 1.029 48 A HN 0.477 nan 8.150 nan 0.000 0.489 49 Q N 1.704 121.586 119.800 0.136 0.000 2.511 49 Q HA 0.135 4.449 4.340 -0.042 0.000 0.236 49 Q C 2.116 178.188 176.000 0.119 0.000 0.893 49 Q CA 0.929 56.827 55.803 0.157 0.000 0.947 49 Q CB 0.115 28.976 28.738 0.204 0.000 1.110 49 Q HN 0.936 nan 8.270 nan 0.000 0.591 50 G N 0.239 109.053 108.800 0.022 0.000 2.459 50 G HA2 0.187 4.122 3.960 -0.042 0.000 0.217 50 G HA3 0.187 4.122 3.960 -0.042 0.000 0.217 50 G C 0.595 175.240 174.900 -0.425 0.000 1.183 50 G CA 0.769 45.633 45.100 -0.394 0.000 0.776 50 G HN 0.550 nan 8.290 nan 0.000 0.552 51 G N -2.424 106.263 108.800 -0.189 0.000 2.351 51 G HA2 0.343 4.278 3.960 -0.042 0.000 0.353 51 G HA3 0.343 4.278 3.960 -0.042 0.000 0.353 51 G C -1.004 173.920 174.900 0.041 0.000 1.358 51 G CA 0.002 45.113 45.100 0.018 0.000 0.995 51 G HN 0.638 nan 8.290 nan 0.000 0.611 52 S N -0.323 115.463 115.700 0.144 0.000 2.475 52 S HA 0.776 5.221 4.470 -0.042 0.000 0.298 52 S C 0.638 175.239 174.600 0.002 0.000 1.119 52 S CA 0.250 58.505 58.200 0.091 0.000 1.085 52 S CB 1.465 64.729 63.200 0.106 0.000 1.028 52 S HN 1.751 nan 8.310 nan 0.000 0.489 53 A N 2.373 125.212 122.820 0.031 0.000 2.401 53 A HA 0.718 5.013 4.320 -0.042 0.000 0.259 53 A C 0.132 177.638 177.584 -0.131 0.000 1.103 53 A CA -0.305 51.736 52.037 0.006 0.000 0.789 53 A CB -0.001 19.078 19.000 0.133 0.000 1.035 53 A HN 1.300 nan 8.150 nan 0.000 0.491 54 A N 2.385 125.098 122.820 -0.179 0.000 2.508 54 A HA 0.490 4.785 4.320 -0.042 0.000 0.297 54 A C -0.581 176.999 177.584 -0.007 0.000 1.036 54 A CA -0.585 51.284 52.037 -0.280 0.000 0.957 54 A CB -0.022 18.436 19.000 -0.903 0.000 1.428 54 A HN 1.536 nan 8.150 nan 0.000 0.393 55 V N 1.286 121.142 119.914 -0.097 0.000 2.539 55 V HA 0.319 4.413 4.120 -0.042 0.000 0.300 55 V C 1.221 177.278 176.094 -0.062 0.000 1.019 55 V CA 1.541 63.719 62.300 -0.203 0.000 1.160 55 V CB 0.149 31.634 31.823 -0.563 0.000 0.901 55 V HN 1.753 nan 8.190 nan 0.000 0.481 56 A N 3.267 126.056 122.820 -0.052 0.000 1.806 56 A HA 0.194 4.488 4.320 -0.042 0.000 0.193 56 A C 0.689 178.223 177.584 -0.084 0.000 1.883 56 A CA -0.293 51.753 52.037 0.016 0.000 1.434 56 A CB 0.052 19.136 19.000 0.141 0.000 1.505 56 A HN 0.672 nan 8.150 nan 0.000 0.364 57 Q N 1.257 120.984 119.800 -0.122 0.000 2.364 57 Q HA 0.108 4.422 4.340 -0.042 0.000 0.267 57 Q C -0.297 175.644 176.000 -0.098 0.000 0.999 57 Q CA -0.196 55.540 55.803 -0.111 0.000 0.886 57 Q CB 0.843 29.498 28.738 -0.139 0.000 1.243 57 Q HN 0.327 nan 8.270 nan 0.000 0.415 58 D N 1.306 121.701 120.400 -0.008 0.000 2.203 58 D HA -0.188 4.426 4.640 -0.042 0.000 0.199 58 D C 1.398 177.745 176.300 0.078 0.000 0.997 58 D CA 1.334 55.352 54.000 0.030 0.000 0.863 58 D CB 0.175 41.012 40.800 0.062 0.000 0.928 58 D HN 0.641 nan 8.370 nan 0.000 0.458 59 H N -1.490 117.581 119.070 0.001 0.000 2.529 59 H HA 0.164 4.695 4.556 -0.042 0.000 0.277 59 H C 0.506 175.888 175.328 0.090 0.000 1.004 59 H CA -0.288 55.785 56.048 0.042 0.000 1.167 59 H CB 0.105 29.893 29.762 0.043 0.000 1.445 59 H HN -0.022 nan 8.280 nan 0.000 0.554 60 D N 1.293 121.561 120.400 -0.220 0.000 2.425 60 D HA 0.289 4.904 4.640 -0.042 0.000 0.274 60 D C -0.378 175.827 176.300 -0.158 0.000 1.242 60 D CA 0.039 53.940 54.000 -0.165 0.000 1.060 60 D CB 1.564 42.205 40.800 -0.265 0.000 1.112 60 D HN 0.328 nan 8.370 nan 0.000 0.561 61 S N -1.285 114.246 115.700 -0.283 0.000 2.606 61 S HA 0.141 4.586 4.470 -0.042 0.000 0.290 61 S C 0.305 174.630 174.600 -0.458 0.000 1.103 61 S CA -0.636 57.263 58.200 -0.502 0.000 0.870 61 S CB -0.279 62.430 63.200 -0.818 0.000 1.077 61 S HN 0.277 nan 8.310 nan 0.000 0.448 62 F N 1.898 121.726 119.950 -0.204 0.000 2.161 62 F HA -0.040 4.462 4.527 -0.042 0.000 0.300 62 F C 2.592 178.347 175.800 -0.075 0.000 1.089 62 F CA 1.463 59.344 58.000 -0.199 0.000 1.282 62 F CB -0.064 38.608 39.000 -0.546 0.000 1.010 62 F HN 0.598 nan 8.300 nan 0.000 0.485 63 E N 0.099 120.290 120.200 -0.015 0.000 2.023 63 E HA -0.211 4.114 4.350 -0.042 0.000 0.196 63 E C 2.270 179.001 176.600 0.219 0.000 1.003 63 E CA 1.559 57.991 56.400 0.053 0.000 0.809 63 E CB -0.761 28.896 29.700 -0.071 0.000 0.755 63 E HN 0.361 nan 8.360 nan 0.000 0.449 64 Y N 0.468 120.851 120.300 0.137 0.000 2.096 64 Y HA -0.242 4.283 4.550 -0.042 0.000 0.278 64 Y C 2.528 178.563 175.900 0.225 0.000 1.192 64 Y CA 1.524 59.708 58.100 0.139 0.000 1.143 64 Y CB -1.396 37.090 38.460 0.043 0.000 0.963 64 Y HN 0.460 nan 8.280 nan 0.000 0.505 65 H N -1.651 117.547 119.070 0.214 0.000 2.529 65 H HA -0.103 4.428 4.556 -0.042 0.000 0.277 65 H C 1.937 177.394 175.328 0.216 0.000 0.999 65 H CA 0.581 56.731 56.048 0.170 0.000 1.256 65 H CB -0.142 29.672 29.762 0.086 0.000 1.402 65 H HN 0.361 nan 8.280 nan 0.000 0.566 66 F N -0.094 119.936 119.950 0.132 0.000 2.220 66 F HA -0.030 4.471 4.527 -0.043 0.000 0.290 66 F C 2.507 178.338 175.800 0.053 0.000 1.080 66 F CA 1.323 59.348 58.000 0.041 0.000 1.318 66 F CB -0.382 38.663 39.000 0.076 0.000 1.063 66 F HN 0.160 nan 8.300 nan 0.000 0.498 67 H N -0.216 118.976 119.070 0.202 0.000 2.363 67 H HA -0.094 4.437 4.556 -0.042 0.000 0.301 67 H C 1.909 177.190 175.328 -0.077 0.000 1.074 67 H CA 2.102 58.184 56.048 0.057 0.000 1.354 67 H CB -0.511 29.398 29.762 0.244 0.000 1.397 67 H HN 0.154 nan 8.280 nan 0.000 0.516 68 D N -0.228 120.255 120.400 0.137 0.000 2.154 68 D HA -0.187 4.427 4.640 -0.042 0.000 0.190 68 D C 2.074 178.301 176.300 -0.123 0.000 1.003 68 D CA 2.122 56.151 54.000 0.048 0.000 0.849 68 D CB -0.636 40.275 40.800 0.184 0.000 0.942 68 D HN 0.443 nan 8.370 nan 0.000 0.446 69 T N 0.135 114.598 114.554 -0.150 0.000 2.746 69 T HA -0.086 4.238 4.350 -0.042 0.000 0.267 69 T C 2.185 176.641 174.700 -0.406 0.000 1.039 69 T CA 0.749 62.712 62.100 -0.229 0.000 1.142 69 T CB -0.297 68.430 68.868 -0.235 0.000 0.866 69 T HN -0.045 nan 8.240 nan 0.000 0.444 70 V N 1.516 121.046 119.914 -0.641 0.000 2.244 70 V HA -0.151 3.943 4.120 -0.042 0.000 0.244 70 V C 2.868 178.409 176.094 -0.921 0.000 1.042 70 V CA 1.845 63.646 62.300 -0.832 0.000 1.006 70 V CB -1.167 29.985 31.823 -1.118 0.000 0.641 70 V HN 0.518 nan 8.190 nan 0.000 0.446 71 A N 0.237 122.425 122.820 -1.053 0.000 1.940 71 A HA -0.151 4.144 4.320 -0.042 0.000 0.219 71 A C 2.397 179.809 177.584 -0.288 0.000 1.176 71 A CA 2.096 53.648 52.037 -0.809 0.000 0.631 71 A CB -1.370 17.401 19.000 -0.382 0.000 0.814 71 A HN 0.581 nan 8.150 nan 0.000 0.446 72 G N -0.447 108.208 108.800 -0.241 0.000 2.529 72 G HA2 -0.083 3.852 3.960 -0.042 0.000 0.219 72 G HA3 -0.083 3.852 3.960 -0.042 0.000 0.219 72 G C 1.447 176.304 174.900 -0.072 0.000 1.177 72 G CA 1.244 46.285 45.100 -0.098 0.000 0.773 72 G HN 0.865 nan 8.290 nan 0.000 0.573 73 G N -0.739 107.977 108.800 -0.139 0.000 2.848 73 G HA2 0.261 4.195 3.960 -0.042 0.000 0.208 73 G HA3 0.261 4.195 3.960 -0.042 0.000 0.208 73 G C 0.343 175.209 174.900 -0.056 0.000 1.152 73 G CA 0.800 45.836 45.100 -0.108 0.000 0.789 73 G HN 0.350 nan 8.290 nan 0.000 0.531 74 D N -2.104 118.308 120.400 0.021 0.000 2.835 74 D HA -0.154 4.460 4.640 -0.042 0.000 0.230 74 D C 0.673 177.243 176.300 0.450 0.000 1.130 74 D CA 0.828 55.014 54.000 0.311 0.000 0.738 74 D CB -1.635 39.279 40.800 0.190 0.000 1.090 74 D HN 0.549 nan 8.370 nan 0.000 0.433 75 W N -2.379 118.860 121.300 -0.103 0.000 2.869 75 W HA -0.329 4.305 4.660 -0.042 0.000 0.285 75 W C 1.206 177.655 176.519 -0.117 0.000 1.098 75 W CA 0.528 57.815 57.345 -0.097 0.000 0.571 75 W CB -1.865 27.559 29.460 -0.059 0.000 2.131 75 W HN 0.327 nan 8.180 nan 0.000 1.367 76 L N 0.345 121.542 121.223 -0.043 0.000 2.585 76 L HA 0.119 4.434 4.340 -0.042 0.000 0.226 76 L C 1.461 178.278 176.870 -0.088 0.000 1.113 76 L CA 0.635 55.407 54.840 -0.113 0.000 0.876 76 L CB 0.116 42.045 42.059 -0.217 0.000 1.072 76 L HN -0.006 nan 8.230 nan 0.000 0.468 77 C N 0.789 120.017 119.300 -0.120 0.000 2.644 77 C HA 0.191 4.626 4.460 -0.042 0.000 0.417 77 C C 0.601 175.571 174.990 -0.033 0.000 1.304 77 C CA -1.362 57.602 59.018 -0.089 0.000 2.035 77 C CB -0.135 27.482 27.740 -0.205 0.000 2.673 77 C HN 0.217 nan 8.230 nan 0.000 0.602 78 E N 2.171 122.400 120.200 0.048 0.000 2.220 78 E HA 0.006 4.331 4.350 -0.042 0.000 0.272 78 E C 1.052 177.684 176.600 0.053 0.000 1.099 78 E CA 0.381 56.832 56.400 0.084 0.000 0.907 78 E CB 0.504 30.255 29.700 0.086 0.000 1.022 78 E HN 0.719 nan 8.360 nan 0.000 0.428 79 Q N 2.136 121.987 119.800 0.084 0.000 2.123 79 Q HA -0.164 4.150 4.340 -0.042 0.000 0.199 79 Q C 1.207 177.359 176.000 0.254 0.000 0.966 79 Q CA 1.307 57.208 55.803 0.162 0.000 0.845 79 Q CB 0.043 28.934 28.738 0.256 0.000 0.907 79 Q HN 0.485 nan 8.270 nan 0.000 0.439 80 D N 1.381 121.891 120.400 0.185 0.000 2.084 80 D HA -0.152 4.463 4.640 -0.042 0.000 0.194 80 D C 2.011 178.435 176.300 0.207 0.000 0.990 80 D CA 1.099 55.203 54.000 0.174 0.000 0.826 80 D CB -0.822 40.042 40.800 0.106 0.000 0.971 80 D HN 0.063 nan 8.370 nan 0.000 0.453 81 V N 0.599 120.614 119.914 0.169 0.000 2.278 81 V HA -0.268 3.827 4.120 -0.042 0.000 0.251 81 V C 2.891 179.187 176.094 0.337 0.000 1.062 81 V CA 1.705 64.150 62.300 0.242 0.000 1.038 81 V CB -0.510 31.413 31.823 0.165 0.000 0.646 81 V HN 0.153 nan 8.190 nan 0.000 0.447 82 V N -0.018 120.029 119.914 0.223 0.000 2.295 82 V HA -0.297 3.798 4.120 -0.042 0.000 0.246 82 V C 2.272 178.596 176.094 0.383 0.000 1.049 82 V CA 2.402 64.822 62.300 0.200 0.000 1.024 82 V CB -0.664 31.120 31.823 -0.065 0.000 0.648 82 V HN 0.734 nan 8.190 nan 0.000 0.447 83 D N -0.706 119.986 120.400 0.486 0.000 2.321 83 D HA -0.349 4.265 4.640 -0.042 0.000 0.194 83 D C 2.015 178.572 176.300 0.428 0.000 1.013 83 D CA 2.506 56.801 54.000 0.491 0.000 0.863 83 D CB -0.469 40.532 40.800 0.335 0.000 1.011 83 D HN 0.497 nan 8.370 nan 0.000 0.457 84 Y N -0.328 120.116 120.300 0.239 0.000 2.132 84 Y HA -0.307 4.219 4.550 -0.041 0.000 0.280 84 Y C 2.142 178.151 175.900 0.182 0.000 1.193 84 Y CA 2.379 60.578 58.100 0.164 0.000 1.157 84 Y CB -0.882 37.581 38.460 0.004 0.000 0.966 84 Y HN 0.240 nan 8.280 nan 0.000 0.511 85 F N -0.886 119.103 119.950 0.065 0.000 2.128 85 F HA -0.107 4.394 4.527 -0.043 0.000 0.295 85 F C 2.230 178.032 175.800 0.003 0.000 1.100 85 F CA 1.620 59.605 58.000 -0.025 0.000 1.260 85 F CB -0.964 38.189 39.000 0.254 0.000 1.009 85 F HN -0.121 nan 8.300 nan 0.000 0.476 86 V N 0.497 120.465 119.914 0.089 0.000 2.295 86 V HA -0.345 3.750 4.120 -0.042 0.000 0.246 86 V C 2.129 178.180 176.094 -0.072 0.000 1.049 86 V CA 2.585 64.860 62.300 -0.042 0.000 1.024 86 V CB -0.762 31.098 31.823 0.061 0.000 0.648 86 V HN 0.448 nan 8.190 nan 0.000 0.447 87 H N -1.584 117.367 119.070 -0.197 0.000 2.546 87 H HA -0.025 4.506 4.556 -0.042 0.000 0.277 87 H C 1.714 176.676 175.328 -0.608 0.000 1.004 87 H CA 1.128 56.814 56.048 -0.603 0.000 1.231 87 H CB 0.002 29.350 29.762 -0.691 0.000 1.382 87 H HN 0.595 nan 8.280 nan 0.000 0.580 88 H N -2.402 116.401 119.070 -0.444 0.000 2.586 88 H HA 0.128 4.660 4.556 -0.041 0.000 0.273 88 H C 1.571 176.682 175.328 -0.362 0.000 0.997 88 H CA -0.089 55.704 56.048 -0.426 0.000 1.177 88 H CB 0.110 29.528 29.762 -0.574 0.000 1.471 88 H HN 0.326 nan 8.280 nan 0.000 0.538 89 C N 1.758 120.888 119.300 -0.283 0.000 2.422 89 C HA -0.063 4.372 4.460 -0.042 0.000 0.279 89 C C 0.190 174.995 174.990 -0.309 0.000 1.305 89 C CA 0.864 59.695 59.018 -0.312 0.000 1.757 89 C CB -0.661 26.863 27.740 -0.360 0.000 1.962 89 C HN 0.559 nan 8.230 nan 0.000 0.499 90 P HA -0.090 nan 4.420 nan 0.000 0.218 90 P C 1.358 178.552 177.300 -0.178 0.000 1.152 90 P CA 1.680 64.663 63.100 -0.194 0.000 0.826 90 P CB -0.197 31.515 31.700 0.021 0.000 0.790 91 T N 0.510 114.971 114.554 -0.154 0.000 2.569 91 T HA -0.129 4.196 4.350 -0.042 0.000 0.263 91 T C 1.795 176.387 174.700 -0.180 0.000 1.074 91 T CA 1.629 63.643 62.100 -0.144 0.000 1.176 91 T CB -0.783 68.000 68.868 -0.142 0.000 0.863 91 T HN 0.070 nan 8.240 nan 0.000 0.410 92 E N 0.735 120.827 120.200 -0.180 0.000 2.187 92 E HA -0.111 4.214 4.350 -0.042 0.000 0.199 92 E C 2.064 178.550 176.600 -0.191 0.000 1.004 92 E CA 1.055 57.358 56.400 -0.161 0.000 0.813 92 E CB -0.255 29.386 29.700 -0.098 0.000 0.736 92 E HN 0.456 nan 8.360 nan 0.000 0.468 93 M N -0.708 118.682 119.600 -0.350 0.000 2.193 93 M HA -0.009 4.446 4.480 -0.042 0.000 0.265 93 M C 2.107 178.332 176.300 -0.126 0.000 1.071 93 M CA 1.122 56.178 55.300 -0.407 0.000 1.140 93 M CB -1.430 30.389 32.600 -1.303 0.000 1.369 93 M HN -0.037 nan 8.290 nan 0.000 0.423 94 T N 1.173 115.637 114.554 -0.149 0.000 2.570 94 T HA -0.256 4.068 4.350 -0.042 0.000 0.266 94 T C 1.834 176.507 174.700 -0.044 0.000 1.071 94 T CA 2.277 64.420 62.100 0.071 0.000 1.172 94 T CB -0.440 68.442 68.868 0.024 0.000 0.864 94 T HN 0.287 nan 8.240 nan 0.000 0.421 95 Q N 0.812 120.477 119.800 -0.225 0.000 2.133 95 Q HA -0.109 4.205 4.340 -0.042 0.000 0.208 95 Q C 2.049 177.692 176.000 -0.596 0.000 0.991 95 Q CA 1.638 57.120 55.803 -0.535 0.000 0.867 95 Q CB -0.876 27.436 28.738 -0.710 0.000 0.911 95 Q HN 0.577 nan 8.270 nan 0.000 0.417 96 L N 0.174 121.276 121.223 -0.202 0.000 2.141 96 L HA -0.110 4.205 4.340 -0.042 0.000 0.209 96 L C 2.505 179.461 176.870 0.143 0.000 1.094 96 L CA 1.452 56.341 54.840 0.082 0.000 0.763 96 L CB -0.345 41.872 42.059 0.263 0.000 0.908 96 L HN 0.309 nan 8.230 nan 0.000 0.437 97 E N 0.106 120.448 120.200 0.238 0.000 2.299 97 E HA -0.115 4.210 4.350 -0.042 0.000 0.193 97 E C 2.171 178.841 176.600 0.116 0.000 0.998 97 E CA 0.587 57.149 56.400 0.271 0.000 0.851 97 E CB 0.206 30.238 29.700 0.554 0.000 0.795 97 E HN 0.487 nan 8.360 nan 0.000 0.492 98 L N -0.451 120.770 121.223 -0.002 0.000 2.056 98 L HA -0.130 4.184 4.340 -0.042 0.000 0.207 98 L C 2.064 178.967 176.870 0.056 0.000 1.078 98 L CA 0.874 55.684 54.840 -0.051 0.000 0.749 98 L CB -0.568 41.385 42.059 -0.178 0.000 0.901 98 L HN 0.264 nan 8.230 nan 0.000 0.433 99 W N 0.503 121.837 121.300 0.057 0.000 2.961 99 W HA 0.139 4.774 4.660 -0.042 0.000 0.240 99 W C 1.372 177.897 176.519 0.010 0.000 1.305 99 W CA 0.925 58.292 57.345 0.037 0.000 1.465 99 W CB -1.270 28.214 29.460 0.041 0.000 1.135 99 W HN 0.377 nan 8.180 nan 0.000 0.688 100 G N 0.679 109.587 108.800 0.179 0.000 2.248 100 G HA2 -0.286 3.649 3.960 -0.042 0.000 0.263 100 G HA3 -0.286 3.649 3.960 -0.042 0.000 0.263 100 G C 0.068 174.972 174.900 0.005 0.000 1.082 100 G CA -0.227 44.921 45.100 0.080 0.000 0.863 100 G HN 0.293 nan 8.290 nan 0.000 0.495 101 C N 1.822 121.085 119.300 -0.062 0.000 2.527 101 C HA 0.616 5.050 4.460 -0.042 0.000 0.396 101 C C -0.439 174.313 174.990 -0.395 0.000 1.289 101 C CA -1.517 57.354 59.018 -0.244 0.000 2.047 101 C CB 0.515 28.015 27.740 -0.399 0.000 2.568 101 C HN 0.470 nan 8.230 nan 0.000 0.573 102 P HA -0.004 nan 4.420 nan 0.000 0.262 102 P C -0.277 176.829 177.300 -0.324 0.000 1.647 102 P CA 0.106 62.987 63.100 -0.365 0.000 0.865 102 P CB -0.655 30.750 31.700 -0.492 0.000 1.834 103 W N 1.085 122.342 121.300 -0.073 0.000 2.364 103 W HA -0.070 4.564 4.660 -0.043 0.000 0.343 103 W C 0.957 177.346 176.519 -0.216 0.000 1.237 103 W CA -0.316 56.962 57.345 -0.112 0.000 1.319 103 W CB -0.183 29.229 29.460 -0.080 0.000 1.179 103 W HN 0.093 nan 8.180 nan 0.000 0.578 104 S N 3.512 119.177 115.700 -0.060 0.000 2.585 104 S HA 0.427 4.872 4.470 -0.042 0.000 0.273 104 S C 0.204 174.651 174.600 -0.257 0.000 1.339 104 S CA -0.883 57.186 58.200 -0.218 0.000 1.028 104 S CB 0.907 63.874 63.200 -0.388 0.000 0.906 104 S HN 0.311 nan 8.310 nan 0.000 0.528 105 R N 0.640 121.049 120.500 -0.150 0.000 2.950 105 R HA 0.542 4.857 4.340 -0.042 0.000 0.253 105 R C -0.528 175.719 176.300 -0.088 0.000 1.168 105 R CA -1.024 54.997 56.100 -0.131 0.000 1.014 105 R CB 0.668 30.921 30.300 -0.077 0.000 1.228 105 R HN 0.493 nan 8.270 nan 0.000 0.487 106 R N 0.737 121.186 120.500 -0.084 0.000 2.540 106 R HA 0.281 4.596 4.340 -0.042 0.000 0.287 106 R C -1.788 174.492 176.300 -0.034 0.000 0.980 106 R CA -1.970 54.100 56.100 -0.049 0.000 0.966 106 R CB 0.483 30.748 30.300 -0.058 0.000 1.106 106 R HN 0.264 nan 8.270 nan 0.000 0.480 107 P HA -0.220 nan 4.420 nan 0.000 0.219 107 P C 0.451 177.740 177.300 -0.019 0.000 1.147 107 P CA 1.577 64.669 63.100 -0.013 0.000 0.821 107 P CB 0.142 31.838 31.700 -0.006 0.000 0.771 108 D N -2.735 117.648 120.400 -0.028 0.000 2.339 108 D HA 0.113 4.727 4.640 -0.042 0.000 0.217 108 D C 1.365 177.646 176.300 -0.032 0.000 1.050 108 D CA 0.530 54.514 54.000 -0.028 0.000 0.856 108 D CB -0.768 40.015 40.800 -0.028 0.000 0.922 108 D HN 0.191 nan 8.370 nan 0.000 0.518 109 G N -0.190 108.588 108.800 -0.037 0.000 2.175 109 G HA2 -0.274 3.661 3.960 -0.042 0.000 0.244 109 G HA3 -0.274 3.661 3.960 -0.042 0.000 0.244 109 G C 0.453 175.321 174.900 -0.053 0.000 0.982 109 G CA 0.447 45.526 45.100 -0.036 0.000 0.641 109 G HN 0.852 nan 8.290 nan 0.000 0.527 110 S N -1.060 114.595 115.700 -0.075 0.000 2.713 110 S HA 0.734 5.178 4.470 -0.042 0.000 0.277 110 S C 0.398 174.890 174.600 -0.181 0.000 1.168 110 S CA -0.239 57.891 58.200 -0.116 0.000 0.994 110 S CB 2.183 65.312 63.200 -0.119 0.000 1.054 110 S HN 0.960 nan 8.310 nan 0.000 0.555 111 V N 2.776 122.512 119.914 -0.297 0.000 2.470 111 V HA 0.210 4.305 4.120 -0.042 0.000 0.276 111 V C 0.565 176.362 176.094 -0.495 0.000 1.040 111 V CA -0.411 61.596 62.300 -0.488 0.000 1.008 111 V CB 0.277 31.561 31.823 -0.898 0.000 0.990 111 V HN 0.814 nan 8.190 nan 0.000 0.477 112 N N 3.663 122.114 118.700 -0.415 0.000 2.513 112 N HA 0.423 5.138 4.740 -0.042 0.000 0.274 112 N C -0.615 174.751 175.510 -0.239 0.000 1.189 112 N CA -0.130 52.764 53.050 -0.260 0.000 0.975 112 N CB 1.909 40.330 38.487 -0.110 0.000 1.157 112 N HN 0.376 nan 8.380 nan 0.000 0.465 113 V N 1.623 121.533 119.914 -0.007 0.000 3.019 113 V HA 0.553 4.648 4.120 -0.042 0.000 0.317 113 V C 0.067 176.325 176.094 0.273 0.000 1.094 113 V CA -0.624 61.752 62.300 0.127 0.000 1.000 113 V CB 2.241 34.038 31.823 -0.043 0.000 1.060 113 V HN 0.654 nan 8.190 nan 0.000 0.443 114 R N 0.522 121.149 120.500 0.211 0.000 2.888 114 R HA 0.700 5.015 4.340 -0.042 0.000 0.264 114 R C -1.379 175.015 176.300 0.157 0.000 1.045 114 R CA -0.969 55.185 56.100 0.090 0.000 0.962 114 R CB 1.759 32.013 30.300 -0.078 0.000 1.210 114 R HN 0.648 nan 8.270 nan 0.000 0.479 115 R N 1.189 121.770 120.500 0.135 0.000 2.254 115 R HA 0.483 4.797 4.340 -0.042 0.000 0.318 115 R C -1.157 175.234 176.300 0.152 0.000 1.031 115 R CA -0.077 56.085 56.100 0.104 0.000 0.905 115 R CB 0.305 30.608 30.300 0.005 0.000 1.050 115 R HN 0.319 nan 8.270 nan 0.000 0.456 116 F N 0.052 120.005 119.950 0.005 0.000 2.641 116 F HA 0.449 4.951 4.527 -0.042 0.000 0.308 116 F C 0.898 176.712 175.800 0.022 0.000 1.105 116 F CA -0.304 57.705 58.000 0.016 0.000 0.964 116 F CB 2.620 41.641 39.000 0.035 0.000 1.294 116 F HN 0.642 nan 8.300 nan 0.000 0.442 117 G N 1.433 110.295 108.800 0.103 0.000 2.168 117 G HA2 0.067 4.001 3.960 -0.042 0.000 0.257 117 G HA3 0.067 4.001 3.960 -0.042 0.000 0.257 117 G C 0.963 175.895 174.900 0.053 0.000 0.997 117 G CA 0.752 45.916 45.100 0.107 0.000 0.708 117 G HN 2.208 nan 8.290 nan 0.000 0.520 118 G N -1.655 107.154 108.800 0.014 0.000 2.221 118 G HA2 -0.115 3.820 3.960 -0.042 0.000 0.265 118 G HA3 -0.115 3.820 3.960 -0.042 0.000 0.265 118 G C 0.269 175.198 174.900 0.049 0.000 1.041 118 G CA 1.288 46.401 45.100 0.021 0.000 0.807 118 G HN 1.274 nan 8.290 nan 0.000 0.502 119 M N -0.957 118.680 119.600 0.061 0.000 2.368 119 M HA 0.526 4.981 4.480 -0.042 0.000 0.311 119 M C 1.490 177.814 176.300 0.040 0.000 1.168 119 M CA -0.264 55.075 55.300 0.064 0.000 1.044 119 M CB 1.063 33.709 32.600 0.077 0.000 1.506 119 M HN 0.048 nan 8.290 nan 0.000 0.475 120 K N 0.798 121.215 120.400 0.028 0.000 2.044 120 K HA 0.082 4.376 4.320 -0.042 0.000 0.204 120 K C -0.025 176.578 176.600 0.006 0.000 1.049 120 K CA 1.016 57.305 56.287 0.004 0.000 0.945 120 K CB 0.372 32.852 32.500 -0.033 0.000 0.724 120 K HN 0.499 nan 8.250 nan 0.000 0.440 121 I N 4.030 124.592 120.570 -0.013 0.000 2.307 121 I HA 0.061 4.206 4.170 -0.042 0.000 0.289 121 I C -0.239 175.847 176.117 -0.052 0.000 1.021 121 I CA -0.923 60.347 61.300 -0.050 0.000 1.224 121 I CB 0.835 38.752 38.000 -0.139 0.000 1.376 121 I HN 0.306 nan 8.210 nan 0.000 0.470 122 E N 8.016 128.206 120.200 -0.018 0.000 2.398 122 E HA 0.103 4.428 4.350 -0.042 0.000 0.263 122 E C -0.047 176.536 176.600 -0.027 0.000 1.046 122 E CA -0.255 56.148 56.400 0.005 0.000 0.908 122 E CB 0.776 30.505 29.700 0.048 0.000 0.963 122 E HN 0.715 nan 8.360 nan 0.000 0.431 123 R N 0.265 120.767 120.500 0.003 0.000 2.548 123 R HA 0.217 4.532 4.340 -0.042 0.000 0.449 123 R C -0.648 175.732 176.300 0.133 0.000 0.928 123 R CA -0.542 55.567 56.100 0.014 0.000 1.107 123 R CB -0.161 30.066 30.300 -0.123 0.000 1.557 123 R HN 0.257 nan 8.270 nan 0.000 0.584 124 T N 1.886 116.537 114.554 0.161 0.000 2.738 124 T HA 0.241 4.566 4.350 -0.042 0.000 0.298 124 T C -0.838 174.060 174.700 0.329 0.000 0.962 124 T CA -0.224 61.998 62.100 0.204 0.000 0.972 124 T CB 0.324 69.254 68.868 0.102 0.000 0.928 124 T HN 0.133 nan 8.240 nan 0.000 0.474 125 W N 4.666 125.895 121.300 -0.118 0.000 2.251 125 W HA 0.578 5.213 4.660 -0.041 0.000 0.329 125 W C -0.106 176.431 176.519 0.031 0.000 1.234 125 W CA -1.176 55.978 57.345 -0.317 0.000 1.228 125 W CB 0.015 28.909 29.460 -0.943 0.000 1.135 125 W HN 0.602 nan 8.180 nan 0.000 0.576 126 F N -0.254 119.849 119.950 0.256 0.000 2.665 126 F HA 0.757 5.259 4.527 -0.043 0.000 0.308 126 F C -0.959 175.209 175.800 0.613 0.000 1.112 126 F CA -2.057 56.234 58.000 0.484 0.000 0.972 126 F CB 0.870 40.004 39.000 0.224 0.000 1.295 126 F HN 0.400 nan 8.300 nan 0.000 0.440 127 A N 3.337 126.486 122.820 0.548 0.000 2.394 127 A HA 0.840 5.135 4.320 -0.042 0.000 0.333 127 A C 0.608 178.396 177.584 0.341 0.000 1.397 127 A CA -0.093 52.095 52.037 0.251 0.000 0.884 127 A CB -0.275 18.733 19.000 0.013 0.000 1.147 127 A HN 2.634 nan 8.150 nan 0.000 0.505 128 A N 2.324 125.348 122.820 0.340 0.000 5.920 128 A HA -0.231 4.064 4.320 -0.042 0.000 0.295 128 A C 1.157 178.992 177.584 0.419 0.000 1.933 128 A CA 1.298 53.558 52.037 0.372 0.000 0.728 128 A CB -1.218 17.921 19.000 0.231 0.000 1.235 128 A HN 1.544 nan 8.150 nan 0.000 0.386 129 D N -0.419 120.143 120.400 0.269 0.000 2.363 129 D HA 0.033 4.647 4.640 -0.042 0.000 0.226 129 D C 0.923 177.327 176.300 0.174 0.000 1.020 129 D CA 1.319 55.449 54.000 0.218 0.000 0.892 129 D CB -0.104 40.814 40.800 0.198 0.000 0.900 129 D HN 0.580 nan 8.370 nan 0.000 0.531 130 K N 0.177 120.673 120.400 0.160 0.000 2.593 130 K HA 0.143 4.438 4.320 -0.042 0.000 0.208 130 K C 0.861 177.583 176.600 0.203 0.000 1.051 130 K CA -0.122 56.196 56.287 0.051 0.000 1.111 130 K CB 0.438 32.820 32.500 -0.197 0.000 0.849 130 K HN -0.058 nan 8.250 nan 0.000 0.479 131 T N 0.157 114.876 114.554 0.273 0.000 2.620 131 T HA -0.224 4.100 4.350 -0.042 0.000 0.267 131 T C 1.815 176.659 174.700 0.239 0.000 1.044 131 T CA 2.071 64.352 62.100 0.302 0.000 1.161 131 T CB -0.254 68.820 68.868 0.343 0.000 0.862 131 T HN 0.545 nan 8.240 nan 0.000 0.438 132 G N 0.054 108.968 108.800 0.190 0.000 2.443 132 G HA2 -0.110 3.825 3.960 -0.042 0.000 0.219 132 G HA3 -0.110 3.825 3.960 -0.042 0.000 0.219 132 G C 1.347 176.351 174.900 0.174 0.000 1.131 132 G CA 0.546 45.739 45.100 0.155 0.000 0.775 132 G HN 0.581 nan 8.290 nan 0.000 0.547 133 F N 0.639 120.569 119.950 -0.033 0.000 2.128 133 F HA 0.010 4.512 4.527 -0.042 0.000 0.295 133 F C 2.575 178.345 175.800 -0.051 0.000 1.100 133 F CA 1.363 59.325 58.000 -0.064 0.000 1.260 133 F CB -0.175 38.675 39.000 -0.250 0.000 1.009 133 F HN 0.124 nan 8.300 nan 0.000 0.476 134 H N 0.193 119.467 119.070 0.340 0.000 2.489 134 H HA -0.142 4.388 4.556 -0.042 0.000 0.295 134 H C 2.112 177.378 175.328 -0.104 0.000 1.082 134 H CA 1.920 57.984 56.048 0.027 0.000 1.295 134 H CB -0.343 29.454 29.762 0.058 0.000 1.380 134 H HN 0.427 nan 8.280 nan 0.000 0.548 135 M N -0.701 118.927 119.600 0.047 0.000 2.248 135 M HA -0.071 4.383 4.480 -0.042 0.000 0.265 135 M C 2.230 178.548 176.300 0.029 0.000 1.079 135 M CA 0.676 56.000 55.300 0.039 0.000 1.150 135 M CB 0.161 32.821 32.600 0.100 0.000 1.366 135 M HN 0.128 nan 8.290 nan 0.000 0.433 136 L N -0.711 120.512 121.223 -0.001 0.000 2.049 136 L HA -0.134 4.181 4.340 -0.042 0.000 0.203 136 L C 2.391 179.206 176.870 -0.091 0.000 1.074 136 L CA 1.856 56.676 54.840 -0.033 0.000 0.749 136 L CB -0.931 41.100 42.059 -0.046 0.000 0.907 136 L HN 0.278 nan 8.230 nan 0.000 0.439 137 H N -1.075 117.843 119.070 -0.252 0.000 2.394 137 H HA -0.206 4.325 4.556 -0.041 0.000 0.297 137 H C 2.085 177.355 175.328 -0.098 0.000 1.113 137 H CA 2.119 58.013 56.048 -0.256 0.000 1.277 137 H CB -0.180 29.136 29.762 -0.743 0.000 1.370 137 H HN 0.406 nan 8.280 nan 0.000 0.506 138 T N 0.450 115.011 114.554 0.011 0.000 2.857 138 T HA -0.036 4.288 4.350 -0.042 0.000 0.266 138 T C 2.377 177.083 174.700 0.011 0.000 1.048 138 T CA 0.451 62.569 62.100 0.031 0.000 1.139 138 T CB -0.108 68.782 68.868 0.038 0.000 0.874 138 T HN 0.154 nan 8.240 nan 0.000 0.455 139 L N -0.072 121.160 121.223 0.015 0.000 2.093 139 L HA 0.022 4.337 4.340 -0.042 0.000 0.208 139 L C 2.180 178.998 176.870 -0.087 0.000 1.085 139 L CA 1.267 56.072 54.840 -0.059 0.000 0.755 139 L CB -0.500 41.562 42.059 0.005 0.000 0.904 139 L HN 0.295 nan 8.230 nan 0.000 0.435 140 F N 0.757 120.617 119.950 -0.150 0.000 2.206 140 F HA -0.183 4.318 4.527 -0.043 0.000 0.298 140 F C 2.463 178.196 175.800 -0.112 0.000 1.090 140 F CA 1.390 59.302 58.000 -0.145 0.000 1.323 140 F CB -0.191 38.694 39.000 -0.191 0.000 1.028 140 F HN 0.066 nan 8.300 nan 0.000 0.492 141 Q N -0.496 119.095 119.800 -0.349 0.000 2.049 141 Q HA -0.130 4.185 4.340 -0.042 0.000 0.198 141 Q C 2.061 177.882 176.000 -0.297 0.000 0.971 141 Q CA 2.029 57.611 55.803 -0.367 0.000 0.833 141 Q CB -0.821 27.836 28.738 -0.135 0.000 0.896 141 Q HN 0.282 nan 8.270 nan 0.000 0.434 142 T N 1.316 115.721 114.554 -0.249 0.000 2.760 142 T HA -0.184 4.141 4.350 -0.042 0.000 0.269 142 T C 2.089 176.700 174.700 -0.148 0.000 1.047 142 T CA 1.629 63.560 62.100 -0.281 0.000 1.139 142 T CB -0.322 68.208 68.868 -0.563 0.000 0.855 142 T HN 0.452 nan 8.240 nan 0.000 0.471 143 S N 1.449 117.013 115.700 -0.225 0.000 2.453 143 S HA 0.102 4.547 4.470 -0.042 0.000 0.231 143 S C 1.982 176.594 174.600 0.020 0.000 1.005 143 S CA 0.427 58.538 58.200 -0.149 0.000 0.949 143 S CB -0.606 62.447 63.200 -0.246 0.000 0.774 143 S HN 0.417 nan 8.310 nan 0.000 0.510 144 L N 1.825 122.961 121.223 -0.145 0.000 2.191 144 L HA -0.126 4.189 4.340 -0.042 0.000 0.212 144 L C 2.739 179.570 176.870 -0.066 0.000 1.103 144 L CA 1.414 56.165 54.840 -0.149 0.000 0.769 144 L CB -0.695 41.213 42.059 -0.251 0.000 0.908 144 L HN 0.567 nan 8.230 nan 0.000 0.438 145 Q N -0.293 119.461 119.800 -0.076 0.000 2.387 145 Q HA -0.042 4.273 4.340 -0.042 0.000 0.211 145 Q C -0.578 175.171 176.000 -0.418 0.000 0.952 145 Q CA 0.366 56.009 55.803 -0.268 0.000 0.957 145 Q CB -0.089 28.418 28.738 -0.385 0.000 1.002 145 Q HN 0.259 nan 8.270 nan 0.000 0.502 146 F N 1.484 121.368 119.950 -0.109 0.000 2.577 146 F HA 0.354 4.856 4.527 -0.042 0.000 0.344 146 F C -1.840 173.921 175.800 -0.064 0.000 1.145 146 F CA -2.660 55.292 58.000 -0.079 0.000 0.996 146 F CB 1.999 40.946 39.000 -0.090 0.000 1.248 146 F HN -0.078 nan 8.300 nan 0.000 0.447 147 P HA -0.140 nan 4.420 nan 0.000 0.230 147 P C 0.625 177.972 177.300 0.078 0.000 1.158 147 P CA 0.986 64.120 63.100 0.058 0.000 0.769 147 P CB 0.354 32.068 31.700 0.023 0.000 0.807 148 Q N -0.203 119.667 119.800 0.117 0.000 2.508 148 Q HA 0.045 4.359 4.340 -0.042 0.000 0.214 148 Q C 0.815 176.846 176.000 0.052 0.000 0.979 148 Q CA 0.778 56.630 55.803 0.081 0.000 0.911 148 Q CB -0.517 28.276 28.738 0.092 0.000 0.969 148 Q HN 0.398 nan 8.270 nan 0.000 0.504 149 I N 0.997 121.596 120.570 0.048 0.000 2.382 149 I HA 0.191 4.335 4.170 -0.042 0.000 0.286 149 I C -0.583 175.553 176.117 0.033 0.000 1.002 149 I CA -1.003 60.311 61.300 0.023 0.000 1.135 149 I CB 1.555 39.548 38.000 -0.012 0.000 1.288 149 I HN -0.060 nan 8.210 nan 0.000 0.448 150 Q N 7.231 127.060 119.800 0.048 0.000 2.368 150 Q HA 0.392 4.706 4.340 -0.042 0.000 0.263 150 Q C -0.885 175.124 176.000 0.014 0.000 1.009 150 Q CA -0.495 55.318 55.803 0.018 0.000 0.818 150 Q CB 1.086 29.857 28.738 0.056 0.000 1.239 150 Q HN 0.488 nan 8.270 nan 0.000 0.464 151 R N 3.226 123.710 120.500 -0.027 0.000 2.389 151 R HA 0.245 4.559 4.340 -0.042 0.000 0.295 151 R C -0.800 175.411 176.300 -0.149 0.000 1.075 151 R CA -0.135 55.967 56.100 0.004 0.000 1.005 151 R CB 0.606 30.936 30.300 0.050 0.000 0.987 151 R HN 0.568 nan 8.270 nan 0.000 0.452 152 F N 2.830 122.738 119.950 -0.071 0.000 2.329 152 F HA 0.172 4.678 4.527 -0.035 0.000 0.362 152 F C 0.193 176.033 175.800 0.067 0.000 1.113 152 F CA -0.546 57.412 58.000 -0.070 0.000 1.212 152 F CB 0.367 39.159 39.000 -0.347 0.000 1.509 152 F HN 0.336 nan 8.300 nan 0.000 0.546 153 D N 1.911 122.346 120.400 0.058 0.000 2.354 153 D HA 0.079 4.694 4.640 -0.042 0.000 0.247 153 D C 0.455 176.647 176.300 -0.179 0.000 1.138 153 D CA -0.166 53.730 54.000 -0.173 0.000 0.958 153 D CB 0.525 40.994 40.800 -0.552 0.000 1.144 153 D HN 0.473 nan 8.370 nan 0.000 0.458 154 E N 0.007 120.033 120.200 -0.289 0.000 2.165 154 E HA -0.284 4.041 4.350 -0.042 0.000 0.203 154 E C -0.677 175.795 176.600 -0.212 0.000 1.335 154 E CA 0.688 56.973 56.400 -0.192 0.000 0.708 154 E CB -1.520 28.116 29.700 -0.107 0.000 1.105 154 E HN 0.411 nan 8.360 nan 0.000 0.346 155 H N -0.090 118.957 119.070 -0.037 0.000 2.786 155 H HA 0.280 4.813 4.556 -0.039 0.000 0.284 155 H C -0.591 174.740 175.328 0.006 0.000 1.104 155 H CA -0.713 55.336 56.048 0.001 0.000 1.339 155 H CB 0.520 30.295 29.762 0.023 0.000 1.427 155 H HN 0.245 nan 8.280 nan 0.000 0.497 156 F N 4.187 124.126 119.950 -0.017 0.000 2.504 156 F HA 0.221 4.723 4.527 -0.042 0.000 0.369 156 F C -0.397 175.403 175.800 0.000 0.000 1.082 156 F CA -0.394 57.592 58.000 -0.025 0.000 1.216 156 F CB 0.399 39.356 39.000 -0.071 0.000 1.108 156 F HN 0.180 nan 8.300 nan 0.000 0.554 157 V N 8.780 128.390 119.914 -0.507 0.000 2.432 157 V HA 0.056 4.151 4.120 -0.042 0.000 0.271 157 V C 0.723 176.695 176.094 -0.205 0.000 1.046 157 V CA -0.023 62.114 62.300 -0.272 0.000 0.945 157 V CB 1.182 32.847 31.823 -0.263 0.000 0.992 157 V HN 0.888 nan 8.190 nan 0.000 0.471 158 L N 2.956 124.188 121.223 0.015 0.000 2.121 158 L HA 0.351 4.665 4.340 -0.042 0.000 0.200 158 L C 0.733 177.663 176.870 0.100 0.000 1.077 158 L CA 1.016 55.938 54.840 0.138 0.000 0.766 158 L CB 0.175 42.320 42.059 0.143 0.000 0.931 158 L HN 0.590 nan 8.230 nan 0.000 0.452 159 D N -0.754 119.677 120.400 0.051 0.000 2.736 159 D HA 0.331 4.946 4.640 -0.042 0.000 0.223 159 D C -0.955 175.349 176.300 0.007 0.000 1.231 159 D CA -0.541 53.498 54.000 0.065 0.000 0.818 159 D CB 2.316 43.184 40.800 0.114 0.000 1.587 159 D HN 0.045 nan 8.370 nan 0.000 0.463 160 I N -0.791 119.763 120.570 -0.026 0.000 2.886 160 I HA 0.450 4.594 4.170 -0.042 0.000 0.299 160 I C -0.356 175.700 176.117 -0.102 0.000 1.044 160 I CA -0.689 60.544 61.300 -0.113 0.000 1.310 160 I CB 0.752 38.616 38.000 -0.226 0.000 1.441 160 I HN 0.188 nan 8.210 nan 0.000 0.578 161 L N 3.824 124.989 121.223 -0.097 0.000 2.309 161 L HA 0.640 4.954 4.340 -0.042 0.000 0.282 161 L C -0.626 176.203 176.870 -0.069 0.000 1.036 161 L CA -0.696 54.115 54.840 -0.047 0.000 0.806 161 L CB 1.803 43.845 42.059 -0.027 0.000 1.220 161 L HN 0.421 nan 8.230 nan 0.000 0.429 162 V N 1.641 121.544 119.914 -0.019 0.000 2.808 162 V HA 0.572 4.667 4.120 -0.042 0.000 0.308 162 V C -1.429 174.686 176.094 0.034 0.000 1.099 162 V CA -0.543 61.751 62.300 -0.009 0.000 0.920 162 V CB 2.319 34.122 31.823 -0.032 0.000 1.014 162 V HN 0.770 nan 8.190 nan 0.000 0.425 163 D N 2.459 122.881 120.400 0.037 0.000 2.812 163 D HA 0.359 4.974 4.640 -0.042 0.000 0.210 163 D C -0.633 175.688 176.300 0.035 0.000 1.260 163 D CA -0.142 53.877 54.000 0.031 0.000 0.817 163 D CB 1.799 42.606 40.800 0.012 0.000 1.694 163 D HN 0.657 nan 8.370 nan 0.000 0.530 164 D N 2.896 123.314 120.400 0.029 0.000 2.705 164 D HA -0.070 4.545 4.640 -0.042 0.000 0.240 164 D C 1.013 177.344 176.300 0.051 0.000 1.137 164 D CA 2.573 56.590 54.000 0.028 0.000 0.677 164 D CB -0.988 39.819 40.800 0.012 0.000 1.049 164 D HN 1.050 nan 8.370 nan 0.000 0.427 165 G N -0.245 108.583 108.800 0.047 0.000 2.168 165 G HA2 -0.342 3.592 3.960 -0.042 0.000 0.263 165 G HA3 -0.342 3.592 3.960 -0.042 0.000 0.263 165 G C 0.163 175.097 174.900 0.057 0.000 0.977 165 G CA 0.653 45.775 45.100 0.037 0.000 0.659 165 G HN 0.812 nan 8.290 nan 0.000 0.533 166 H N -1.112 117.934 119.070 -0.039 0.000 2.946 166 H HA 0.694 5.246 4.556 -0.007 0.000 0.365 166 H C -0.466 174.824 175.328 -0.062 0.000 1.197 166 H CA -0.032 55.985 56.048 -0.052 0.000 1.131 166 H CB 2.013 31.754 29.762 -0.036 0.000 1.849 166 H HN 0.495 nan 8.280 nan 0.000 0.555 167 V N 3.140 123.258 119.914 0.339 0.000 2.612 167 V HA 0.465 4.560 4.120 -0.042 0.000 0.301 167 V C -0.064 176.165 176.094 0.226 0.000 1.046 167 V CA -0.292 62.085 62.300 0.130 0.000 0.946 167 V CB 1.546 33.352 31.823 -0.028 0.000 1.003 167 V HN 0.803 nan 8.190 nan 0.000 0.459 168 R N 3.052 123.589 120.500 0.061 0.000 2.539 168 R HA 0.572 4.886 4.340 -0.042 0.000 0.342 168 R C 0.114 176.410 176.300 -0.007 0.000 0.941 168 R CA 0.516 56.628 56.100 0.021 0.000 1.146 168 R CB 0.776 31.069 30.300 -0.013 0.000 1.541 168 R HN 1.237 nan 8.270 nan 0.000 0.525 169 G N -0.410 108.376 108.800 -0.024 0.000 2.343 169 G HA2 0.336 4.271 3.960 -0.042 0.000 0.289 169 G HA3 0.336 4.271 3.960 -0.042 0.000 0.289 169 G C -2.047 172.811 174.900 -0.070 0.000 1.295 169 G CA -0.336 44.737 45.100 -0.046 0.000 0.869 169 G HN 0.195 nan 8.290 nan 0.000 0.522 170 L N -2.859 118.312 121.223 -0.086 0.000 2.491 170 L HA 0.988 5.303 4.340 -0.042 0.000 0.254 170 L C -0.954 175.862 176.870 -0.089 0.000 1.048 170 L CA -1.231 53.551 54.840 -0.096 0.000 0.855 170 L CB 1.749 43.730 42.059 -0.130 0.000 1.466 170 L HN 0.700 nan 8.230 nan 0.000 0.409 171 V N 0.304 120.177 119.914 -0.068 0.000 2.769 171 V HA 1.014 5.109 4.120 -0.042 0.000 0.312 171 V C -0.023 176.039 176.094 -0.053 0.000 1.061 171 V CA 0.185 62.456 62.300 -0.048 0.000 0.931 171 V CB 1.439 33.259 31.823 -0.004 0.000 1.010 171 V HN 1.222 nan 8.190 nan 0.000 0.433 172 A N 3.988 126.782 122.820 -0.043 0.000 2.606 172 A HA 0.862 5.157 4.320 -0.042 0.000 0.293 172 A C -1.110 176.535 177.584 0.103 0.000 1.082 172 A CA -0.618 51.425 52.037 0.010 0.000 0.685 172 A CB 1.974 20.936 19.000 -0.064 0.000 1.284 172 A HN 0.862 nan 8.150 nan 0.000 0.408 173 M N 2.259 121.962 119.600 0.172 0.000 2.180 173 M HA 0.292 4.747 4.480 -0.042 0.000 0.350 173 M C -0.183 176.253 176.300 0.226 0.000 1.125 173 M CA -0.603 54.794 55.300 0.161 0.000 1.031 173 M CB 0.756 33.414 32.600 0.096 0.000 1.623 173 M HN 0.821 nan 8.290 nan 0.000 0.451 174 N N 4.898 123.748 118.700 0.250 0.000 2.434 174 N HA 0.005 4.720 4.740 -0.042 0.000 0.268 174 N C 0.414 175.817 175.510 -0.179 0.000 1.256 174 N CA 0.488 53.406 53.050 -0.220 0.000 0.914 174 N CB 0.686 39.191 38.487 0.030 0.000 1.088 174 N HN 0.907 nan 8.380 nan 0.000 0.478 175 M N 3.190 122.622 119.600 -0.280 0.000 2.067 175 M HA -0.194 4.260 4.480 -0.042 0.000 0.260 175 M C 1.796 177.995 176.300 -0.170 0.000 1.069 175 M CA 1.678 56.816 55.300 -0.270 0.000 1.117 175 M CB -0.133 32.230 32.600 -0.394 0.000 1.334 175 M HN 0.602 nan 8.290 nan 0.000 0.407 176 M N 0.148 119.701 119.600 -0.077 0.000 2.086 176 M HA -0.173 4.282 4.480 -0.042 0.000 0.261 176 M C 1.822 178.141 176.300 0.031 0.000 1.067 176 M CA 1.826 57.168 55.300 0.070 0.000 1.116 176 M CB -0.312 32.348 32.600 0.100 0.000 1.348 176 M HN 0.043 nan 8.290 nan 0.000 0.407 177 E N -0.712 119.487 120.200 -0.001 0.000 2.216 177 E HA 0.096 4.420 4.350 -0.042 0.000 0.192 177 E C 1.482 178.091 176.600 0.015 0.000 0.988 177 E CA 1.030 57.444 56.400 0.023 0.000 0.834 177 E CB -0.382 29.347 29.700 0.048 0.000 0.772 177 E HN 0.672 nan 8.360 nan 0.000 0.479 178 G N 1.408 110.202 108.800 -0.010 0.000 2.157 178 G HA2 -0.272 3.662 3.960 -0.042 0.000 0.248 178 G HA3 -0.272 3.662 3.960 -0.042 0.000 0.248 178 G C 0.596 175.498 174.900 0.004 0.000 0.979 178 G CA 0.909 45.997 45.100 -0.019 0.000 0.650 178 G HN 0.444 nan 8.290 nan 0.000 0.529 179 T N -1.564 113.010 114.554 0.035 0.000 2.949 179 T HA 0.793 5.118 4.350 -0.042 0.000 0.287 179 T C -0.372 174.381 174.700 0.088 0.000 1.034 179 T CA -0.951 61.184 62.100 0.059 0.000 1.018 179 T CB 2.217 71.131 68.868 0.077 0.000 1.135 179 T HN 0.683 nan 8.240 nan 0.000 0.532 180 L N 2.168 123.443 121.223 0.086 0.000 2.298 180 L HA 0.639 4.953 4.340 -0.042 0.000 0.284 180 L C 0.484 177.415 176.870 0.101 0.000 1.013 180 L CA -1.055 53.839 54.840 0.090 0.000 0.824 180 L CB 1.181 43.277 42.059 0.061 0.000 1.221 180 L HN 0.753 nan 8.230 nan 0.000 0.418 181 V N 2.256 122.228 119.914 0.096 0.000 3.170 181 V HA 0.676 4.771 4.120 -0.042 0.000 0.309 181 V C -0.220 175.875 176.094 0.002 0.000 1.071 181 V CA -0.330 62.026 62.300 0.094 0.000 1.063 181 V CB 1.707 33.534 31.823 0.007 0.000 1.123 181 V HN 0.984 nan 8.190 nan 0.000 0.464 182 Q N 2.331 122.150 119.800 0.032 0.000 2.320 182 Q HA 0.683 4.998 4.340 -0.042 0.000 0.268 182 Q C -1.366 174.615 176.000 -0.033 0.000 1.023 182 Q CA -0.557 55.239 55.803 -0.013 0.000 0.744 182 Q CB 1.487 30.237 28.738 0.021 0.000 1.246 182 Q HN 0.765 nan 8.270 nan 0.000 0.462 183 I N 2.609 123.090 120.570 -0.149 0.000 2.336 183 I HA 0.434 4.579 4.170 -0.042 0.000 0.292 183 I C 0.099 176.158 176.117 -0.095 0.000 0.991 183 I CA -0.930 60.266 61.300 -0.174 0.000 1.227 183 I CB 1.276 39.006 38.000 -0.450 0.000 1.366 183 I HN 0.506 nan 8.210 nan 0.000 0.466 184 R N 4.978 125.459 120.500 -0.031 0.000 2.294 184 R HA 0.818 5.133 4.340 -0.042 0.000 0.319 184 R C -0.838 175.451 176.300 -0.018 0.000 0.984 184 R CA -0.413 55.676 56.100 -0.018 0.000 0.861 184 R CB 1.792 32.095 30.300 0.006 0.000 1.104 184 R HN 0.813 nan 8.270 nan 0.000 0.451 185 A N 2.692 125.502 122.820 -0.017 0.000 2.609 185 A HA 0.386 4.681 4.320 -0.042 0.000 0.291 185 A C -0.594 177.006 177.584 0.027 0.000 1.096 185 A CA -0.792 51.246 52.037 0.001 0.000 0.684 185 A CB 1.494 20.488 19.000 -0.010 0.000 1.282 185 A HN 0.764 nan 8.150 nan 0.000 0.412 186 N N 0.272 119.007 118.700 0.057 0.000 2.389 186 N HA 0.449 5.164 4.740 -0.042 0.000 0.260 186 N C -0.364 175.255 175.510 0.181 0.000 1.191 186 N CA 0.689 53.822 53.050 0.137 0.000 0.885 186 N CB 1.289 39.859 38.487 0.137 0.000 1.162 186 N HN 0.914 nan 8.380 nan 0.000 0.512 187 A N 0.077 122.965 122.820 0.113 0.000 2.589 187 A HA 0.607 4.902 4.320 -0.042 0.000 0.296 187 A C -1.284 176.351 177.584 0.085 0.000 1.062 187 A CA -0.446 51.673 52.037 0.137 0.000 0.686 187 A CB 1.621 20.719 19.000 0.162 0.000 1.282 187 A HN -0.053 nan 8.150 nan 0.000 0.404 188 V N 1.823 121.800 119.914 0.105 0.000 2.525 188 V HA 0.462 4.557 4.120 -0.042 0.000 0.299 188 V C -0.498 175.658 176.094 0.103 0.000 1.034 188 V CA -0.588 61.738 62.300 0.044 0.000 0.863 188 V CB 1.665 33.472 31.823 -0.025 0.000 0.999 188 V HN 0.766 nan 8.190 nan 0.000 0.423 189 V N 5.884 125.831 119.914 0.055 0.000 2.439 189 V HA 0.440 4.535 4.120 -0.042 0.000 0.282 189 V C 0.106 176.213 176.094 0.021 0.000 1.039 189 V CA -0.427 61.919 62.300 0.077 0.000 0.913 189 V CB 1.605 33.432 31.823 0.006 0.000 0.983 189 V HN 0.853 nan 8.190 nan 0.000 0.460 190 M N 5.490 125.102 119.600 0.021 0.000 2.080 190 M HA 0.648 5.103 4.480 -0.042 0.000 0.350 190 M C -0.040 176.244 176.300 -0.026 0.000 1.173 190 M CA -0.329 54.953 55.300 -0.030 0.000 1.052 190 M CB 0.865 33.435 32.600 -0.050 0.000 1.577 190 M HN 0.689 nan 8.290 nan 0.000 0.455 191 A N 3.327 126.125 122.820 -0.037 0.000 3.453 191 A HA 0.396 4.691 4.320 -0.042 0.000 0.262 191 A C 0.607 178.168 177.584 -0.039 0.000 1.026 191 A CA -0.164 51.857 52.037 -0.026 0.000 0.938 191 A CB -0.603 18.393 19.000 -0.005 0.000 1.246 191 A HN 0.838 nan 8.150 nan 0.000 0.546 192 T N -2.288 112.229 114.554 -0.062 0.000 3.107 192 T HA 0.463 4.787 4.350 -0.042 0.000 0.249 192 T C 1.179 175.839 174.700 -0.068 0.000 1.096 192 T CA 0.820 62.874 62.100 -0.078 0.000 1.012 192 T CB -0.219 68.585 68.868 -0.107 0.000 0.977 192 T HN 2.189 nan 8.240 nan 0.000 0.527 193 G N 0.742 109.507 108.800 -0.059 0.000 2.888 193 G HA2 0.237 4.172 3.960 -0.042 0.000 0.441 193 G HA3 0.237 4.172 3.960 -0.042 0.000 0.441 193 G C 0.290 175.129 174.900 -0.102 0.000 1.461 193 G CA -0.445 44.617 45.100 -0.063 0.000 0.897 193 G HN 1.147 nan 8.290 nan 0.000 0.547 194 G N -0.874 107.845 108.800 -0.135 0.000 2.638 194 G HA2 0.430 4.365 3.960 -0.042 0.000 0.227 194 G HA3 0.430 4.365 3.960 -0.042 0.000 0.227 194 G C 1.174 175.975 174.900 -0.165 0.000 1.096 194 G CA 1.198 46.181 45.100 -0.196 0.000 0.866 194 G HN 2.296 nan 8.290 nan 0.000 0.493 195 A N 1.510 124.226 122.820 -0.174 0.000 2.430 195 A HA 0.505 4.800 4.320 -0.042 0.000 0.243 195 A C 2.262 179.806 177.584 -0.067 0.000 1.254 195 A CA 1.101 53.074 52.037 -0.107 0.000 0.914 195 A CB 0.178 19.127 19.000 -0.086 0.000 0.998 195 A HN 1.263 nan 8.150 nan 0.000 0.515 196 G N -0.139 108.599 108.800 -0.102 0.000 2.470 196 G HA2 -0.161 3.774 3.960 -0.042 0.000 0.220 196 G HA3 -0.161 3.774 3.960 -0.042 0.000 0.220 196 G C 1.376 176.281 174.900 0.008 0.000 1.121 196 G CA 0.185 45.253 45.100 -0.053 0.000 0.766 196 G HN 0.411 nan 8.290 nan 0.000 0.553 197 R N 0.123 120.600 120.500 -0.039 0.000 2.328 197 R HA 0.096 4.411 4.340 -0.042 0.000 0.206 197 R C 1.362 177.657 176.300 -0.008 0.000 0.990 197 R CA -0.007 56.074 56.100 -0.032 0.000 1.085 197 R CB 0.012 30.276 30.300 -0.061 0.000 0.998 197 R HN 0.306 nan 8.270 nan 0.000 0.484 198 V N 0.431 120.354 119.914 0.015 0.000 3.577 198 V HA 0.089 4.184 4.120 -0.042 0.000 0.294 198 V C -0.503 175.518 176.094 -0.121 0.000 1.317 198 V CA 0.178 62.449 62.300 -0.049 0.000 1.169 198 V CB -0.399 31.384 31.823 -0.066 0.000 1.011 198 V HN 0.051 nan 8.190 nan 0.000 0.426 199 Y N -0.535 119.707 120.300 -0.098 0.000 2.496 199 Y HA 0.431 4.955 4.550 -0.043 0.000 0.331 199 Y C 1.410 177.219 175.900 -0.152 0.000 1.140 199 Y CA -0.375 57.662 58.100 -0.104 0.000 1.166 199 Y CB 1.276 39.672 38.460 -0.107 0.000 1.249 199 Y HN -0.061 nan 8.280 nan 0.000 0.479 200 R N 1.048 121.504 120.500 -0.074 0.000 2.082 200 R HA -0.101 4.213 4.340 -0.042 0.000 0.228 200 R C -0.564 175.470 176.300 -0.443 0.000 1.140 200 R CA 1.438 57.311 56.100 -0.377 0.000 0.920 200 R CB -0.266 29.667 30.300 -0.612 0.000 0.828 200 R HN 0.659 nan 8.270 nan 0.000 0.430 201 Y N 0.712 121.053 120.300 0.068 0.000 2.323 201 Y HA 0.262 4.787 4.550 -0.042 0.000 0.331 201 Y C -0.113 175.781 175.900 -0.010 0.000 1.092 201 Y CA -0.730 57.385 58.100 0.024 0.000 1.150 201 Y CB 1.274 39.743 38.460 0.015 0.000 1.200 201 Y HN 0.434 nan 8.280 nan 0.000 0.472 202 N N -2.580 116.191 118.700 0.120 0.000 3.501 202 N HA 0.102 4.816 4.740 -0.042 0.000 0.235 202 N C -0.327 175.202 175.510 0.032 0.000 1.442 202 N CA -0.423 52.641 53.050 0.023 0.000 0.872 202 N CB 0.430 38.894 38.487 -0.039 0.000 1.414 202 N HN 0.356 nan 8.380 nan 0.000 0.485 203 T N -3.457 111.117 114.554 0.034 0.000 3.081 203 T HA 0.220 4.544 4.350 -0.042 0.000 0.250 203 T C -0.102 174.645 174.700 0.079 0.000 1.100 203 T CA 0.044 62.184 62.100 0.068 0.000 1.038 203 T CB -0.894 68.056 68.868 0.136 0.000 0.962 203 T HN 0.531 nan 8.240 nan 0.000 0.516 204 N N 1.695 120.369 118.700 -0.043 0.000 2.497 204 N HA 0.434 5.149 4.740 -0.042 0.000 0.271 204 N C 0.675 176.045 175.510 -0.234 0.000 1.142 204 N CA -0.605 52.290 53.050 -0.259 0.000 0.965 204 N CB 0.798 39.098 38.487 -0.312 0.000 1.077 204 N HN 0.413 nan 8.380 nan 0.000 0.462 205 G N 0.785 109.353 108.800 -0.386 0.000 2.716 205 G HA2 0.081 4.016 3.960 -0.042 0.000 0.251 205 G HA3 0.081 4.016 3.960 -0.042 0.000 0.251 205 G C 1.154 175.975 174.900 -0.130 0.000 1.224 205 G CA -0.363 44.671 45.100 -0.111 0.000 0.891 205 G HN 0.623 nan 8.290 nan 0.000 0.561 206 G N 0.016 108.788 108.800 -0.047 0.000 2.450 206 G HA2 -0.188 3.747 3.960 -0.042 0.000 0.220 206 G HA3 -0.188 3.747 3.960 -0.042 0.000 0.220 206 G C 1.673 176.535 174.900 -0.064 0.000 1.130 206 G CA 1.430 46.497 45.100 -0.055 0.000 0.760 206 G HN 0.887 nan 8.290 nan 0.000 0.557 207 I N -0.411 120.132 120.570 -0.043 0.000 2.830 207 I HA 0.084 4.229 4.170 -0.042 0.000 0.263 207 I C 0.771 176.855 176.117 -0.055 0.000 1.230 207 I CA 0.093 61.381 61.300 -0.021 0.000 1.480 207 I CB -0.222 37.783 38.000 0.008 0.000 1.095 207 I HN -0.128 nan 8.210 nan 0.000 0.455 208 V N 3.089 122.929 119.914 -0.123 0.000 2.157 208 V HA 0.102 4.197 4.120 -0.042 0.000 0.241 208 V C 1.314 177.356 176.094 -0.085 0.000 1.349 208 V CA 0.841 63.057 62.300 -0.139 0.000 1.319 208 V CB -1.677 29.994 31.823 -0.254 0.000 1.421 208 V HN 0.675 nan 8.190 nan 0.000 0.501 209 T N -1.980 112.553 114.554 -0.035 0.000 3.044 209 T HA 0.413 4.738 4.350 -0.042 0.000 0.260 209 T C 1.379 176.089 174.700 0.015 0.000 1.019 209 T CA 0.484 62.583 62.100 -0.002 0.000 0.921 209 T CB 0.752 69.645 68.868 0.042 0.000 1.053 209 T HN 1.071 nan 8.240 nan 0.000 0.533 210 G N 1.686 110.474 108.800 -0.020 0.000 2.159 210 G HA2 -0.259 3.676 3.960 -0.042 0.000 0.227 210 G HA3 -0.259 3.676 3.960 -0.042 0.000 0.227 210 G C 0.470 175.314 174.900 -0.093 0.000 0.986 210 G CA 0.209 45.278 45.100 -0.052 0.000 0.651 210 G HN 0.434 nan 8.290 nan 0.000 0.523 211 D N 0.662 121.037 120.400 -0.042 0.000 2.204 211 D HA -0.194 4.421 4.640 -0.042 0.000 0.189 211 D C 2.474 178.594 176.300 -0.301 0.000 1.006 211 D CA 2.432 56.361 54.000 -0.118 0.000 0.855 211 D CB -0.917 39.854 40.800 -0.049 0.000 0.946 211 D HN 0.681 nan 8.370 nan 0.000 0.448 212 G N 0.611 109.292 108.800 -0.198 0.000 2.459 212 G HA2 -0.262 3.673 3.960 -0.042 0.000 0.217 212 G HA3 -0.262 3.673 3.960 -0.042 0.000 0.217 212 G C 1.661 176.447 174.900 -0.189 0.000 1.183 212 G CA 1.387 46.377 45.100 -0.184 0.000 0.776 212 G HN 0.259 nan 8.290 nan 0.000 0.552 213 M N 0.922 120.420 119.600 -0.170 0.000 2.149 213 M HA -0.001 4.454 4.480 -0.042 0.000 0.261 213 M C 2.778 178.969 176.300 -0.181 0.000 1.064 213 M CA 1.425 56.634 55.300 -0.151 0.000 1.102 213 M CB -0.854 31.671 32.600 -0.126 0.000 1.369 213 M HN 0.252 nan 8.290 nan 0.000 0.408 214 G N 1.184 109.814 108.800 -0.283 0.000 2.453 214 G HA2 -0.194 3.741 3.960 -0.042 0.000 0.215 214 G HA3 -0.194 3.741 3.960 -0.042 0.000 0.215 214 G C 1.556 176.302 174.900 -0.256 0.000 1.201 214 G CA 0.836 45.730 45.100 -0.343 0.000 0.784 214 G HN 0.382 nan 8.290 nan 0.000 0.545 215 M N 0.962 120.387 119.600 -0.292 0.000 2.195 215 M HA -0.126 4.328 4.480 -0.042 0.000 0.260 215 M C 2.932 179.261 176.300 0.049 0.000 1.066 215 M CA 1.474 56.729 55.300 -0.074 0.000 1.089 215 M CB -0.473 32.079 32.600 -0.080 0.000 1.377 215 M HN 0.353 nan 8.290 nan 0.000 0.411 216 A N 0.513 123.306 122.820 -0.045 0.000 1.929 216 A HA -0.037 4.257 4.320 -0.042 0.000 0.216 216 A C 2.089 179.681 177.584 0.012 0.000 1.176 216 A CA 1.050 53.083 52.037 -0.006 0.000 0.628 216 A CB -0.649 18.304 19.000 -0.077 0.000 0.816 216 A HN 0.388 nan 8.150 nan 0.000 0.444 217 L N 0.803 121.998 121.223 -0.046 0.000 2.012 217 L HA -0.209 4.106 4.340 -0.042 0.000 0.210 217 L C 2.755 179.597 176.870 -0.046 0.000 1.073 217 L CA 1.954 56.764 54.840 -0.049 0.000 0.748 217 L CB -0.457 41.562 42.059 -0.066 0.000 0.891 217 L HN 0.476 nan 8.230 nan 0.000 0.431 218 S N -2.019 113.626 115.700 -0.093 0.000 2.537 218 S HA -0.119 4.326 4.470 -0.042 0.000 0.240 218 S C 1.005 175.294 174.600 -0.520 0.000 0.981 218 S CA 0.692 58.747 58.200 -0.242 0.000 0.948 218 S CB -0.524 62.533 63.200 -0.238 0.000 0.759 218 S HN 0.440 nan 8.310 nan 0.000 0.531 219 H N 0.620 119.679 119.070 -0.018 0.000 2.528 219 H HA 0.361 4.893 4.556 -0.042 0.000 0.256 219 H C 1.426 176.755 175.328 0.001 0.000 1.204 219 H CA -0.039 56.001 56.048 -0.014 0.000 0.955 219 H CB 0.004 29.748 29.762 -0.031 0.000 1.817 219 H HN 0.478 nan 8.280 nan 0.000 0.579 220 G N 1.306 110.137 108.800 0.052 0.000 2.269 220 G HA2 -0.299 3.636 3.960 -0.042 0.000 0.277 220 G HA3 -0.299 3.636 3.960 -0.042 0.000 0.277 220 G C 0.324 175.322 174.900 0.163 0.000 1.008 220 G CA 0.694 45.862 45.100 0.114 0.000 0.774 220 G HN 0.278 nan 8.290 nan 0.000 0.511 221 V N 2.212 122.179 119.914 0.088 0.000 2.481 221 V HA 0.575 4.670 4.120 -0.042 0.000 0.286 221 V C -1.087 174.923 176.094 -0.139 0.000 1.042 221 V CA -1.309 60.995 62.300 0.007 0.000 0.928 221 V CB 1.936 33.747 31.823 -0.020 0.000 0.986 221 V HN 0.243 nan 8.190 nan 0.000 0.462 222 P HA 0.415 nan 4.420 nan 0.000 0.280 222 P C -1.261 175.813 177.300 -0.378 0.000 1.272 222 P CA -0.578 62.143 63.100 -0.631 0.000 0.819 222 P CB 1.637 32.468 31.700 -1.448 0.000 1.122 223 L N 1.184 122.197 121.223 -0.351 0.000 2.317 223 L HA 0.556 4.871 4.340 -0.042 0.000 0.281 223 L C 0.874 177.615 176.870 -0.216 0.000 1.024 223 L CA -0.783 53.927 54.840 -0.216 0.000 0.810 223 L CB 1.736 43.702 42.059 -0.156 0.000 1.240 223 L HN 0.559 nan 8.230 nan 0.000 0.427 224 R N 0.979 121.387 120.500 -0.152 0.000 2.854 224 R HA 0.416 4.730 4.340 -0.042 0.000 0.271 224 R C -0.713 175.583 176.300 -0.006 0.000 0.994 224 R CA -0.514 55.521 56.100 -0.108 0.000 0.945 224 R CB 1.449 31.656 30.300 -0.155 0.000 1.194 224 R HN 0.524 nan 8.270 nan 0.000 0.476 225 D N 1.129 121.592 120.400 0.105 0.000 2.792 225 D HA -0.188 4.427 4.640 -0.042 0.000 0.231 225 D C 0.419 176.899 176.300 0.300 0.000 1.160 225 D CA 1.240 55.430 54.000 0.317 0.000 0.697 225 D CB -0.631 40.327 40.800 0.265 0.000 1.070 225 D HN 0.638 nan 8.370 nan 0.000 0.426 226 M N 0.275 119.953 119.600 0.130 0.000 2.549 226 M HA -0.120 4.335 4.480 -0.042 0.000 0.260 226 M C 1.846 178.176 176.300 0.050 0.000 1.076 226 M CA 1.353 56.694 55.300 0.067 0.000 1.090 226 M CB 0.114 32.714 32.600 0.000 0.000 1.418 226 M HN 0.219 nan 8.290 nan 0.000 0.486 227 E N -0.948 119.237 120.200 -0.024 0.000 2.447 227 E HA -0.052 4.273 4.350 -0.042 0.000 0.195 227 E C -0.341 176.095 176.600 -0.272 0.000 1.028 227 E CA 0.094 56.403 56.400 -0.151 0.000 0.876 227 E CB -0.548 29.026 29.700 -0.211 0.000 0.885 227 E HN 0.397 nan 8.360 nan 0.000 0.500 228 F N 2.164 122.182 119.950 0.114 0.000 2.490 228 F HA 0.167 4.669 4.527 -0.043 0.000 0.357 228 F C 0.200 176.073 175.800 0.122 0.000 1.166 228 F CA -0.402 57.677 58.000 0.131 0.000 1.116 228 F CB 0.597 39.663 39.000 0.111 0.000 1.171 228 F HN -0.295 nan 8.300 nan 0.000 0.576 229 V N 4.023 124.038 119.914 0.169 0.000 2.394 229 V HA 0.267 4.362 4.120 -0.042 0.000 0.282 229 V C -0.057 176.102 176.094 0.109 0.000 1.031 229 V CA -0.832 61.532 62.300 0.105 0.000 0.881 229 V CB 1.457 33.308 31.823 0.047 0.000 0.982 229 V HN 0.706 nan 8.190 nan 0.000 0.451 230 Q N 4.224 124.087 119.800 0.106 0.000 2.256 230 Q HA 0.478 4.793 4.340 -0.042 0.000 0.257 230 Q C -1.847 174.189 176.000 0.060 0.000 0.936 230 Q CA -0.482 55.407 55.803 0.142 0.000 0.903 230 Q CB 1.345 30.189 28.738 0.178 0.000 1.263 230 Q HN 0.677 nan 8.270 nan 0.000 0.440 231 Y N 1.653 121.949 120.300 -0.007 0.000 2.387 231 Y HA 0.295 4.820 4.550 -0.042 0.000 0.336 231 Y C -0.596 175.270 175.900 -0.057 0.000 1.067 231 Y CA -0.591 57.483 58.100 -0.044 0.000 1.114 231 Y CB 1.701 40.088 38.460 -0.123 0.000 1.208 231 Y HN 0.772 nan 8.280 nan 0.000 0.458 232 H N 4.518 123.593 119.070 0.008 0.000 2.467 232 H HA 0.307 4.837 4.556 -0.042 0.000 0.326 232 H C -2.101 173.187 175.328 -0.067 0.000 1.094 232 H CA -2.338 53.623 56.048 -0.145 0.000 1.253 232 H CB 1.981 31.532 29.762 -0.353 0.000 1.439 232 H HN 0.361 nan 8.280 nan 0.000 0.479 233 P HA -0.117 nan 4.420 nan 0.000 0.216 233 P C -0.333 176.987 177.300 0.034 0.000 1.150 233 P CA 1.445 64.470 63.100 -0.124 0.000 0.837 233 P CB 0.294 31.877 31.700 -0.196 0.000 0.786 234 T N -2.536 112.156 114.554 0.229 0.000 3.154 234 T HA 0.617 4.941 4.350 -0.042 0.000 0.381 234 T C 0.251 175.037 174.700 0.143 0.000 1.368 234 T CA -0.889 61.323 62.100 0.187 0.000 1.155 234 T CB 0.673 69.634 68.868 0.155 0.000 1.120 234 T HN -0.026 nan 8.240 nan 0.000 0.570 235 G N 3.911 112.751 108.800 0.067 0.000 2.347 235 G HA2 0.544 4.479 3.960 -0.042 0.000 0.314 235 G HA3 0.544 4.479 3.960 -0.042 0.000 0.314 235 G C 0.137 175.036 174.900 -0.001 0.000 1.126 235 G CA -0.927 44.184 45.100 0.018 0.000 0.929 235 G HN 0.794 nan 8.290 nan 0.000 0.441 236 L N 2.735 123.959 121.223 0.002 0.000 2.605 236 L HA -0.013 4.301 4.340 -0.042 0.000 0.296 236 L C -1.825 175.033 176.870 -0.021 0.000 1.255 236 L CA -0.593 54.251 54.840 0.006 0.000 0.879 236 L CB 0.382 42.448 42.059 0.012 0.000 1.124 236 L HN 0.281 nan 8.230 nan 0.000 0.507 237 P HA 0.088 nan 4.420 nan 0.000 0.269 237 P C 0.735 178.001 177.300 -0.057 0.000 1.215 237 P CA 0.890 63.947 63.100 -0.072 0.000 0.780 237 P CB 0.968 32.643 31.700 -0.041 0.000 0.898 238 G N 1.851 110.583 108.800 -0.112 0.000 4.754 238 G HA2 -0.368 3.567 3.960 -0.042 0.000 0.222 238 G HA3 -0.368 3.567 3.960 -0.042 0.000 0.222 238 G C 1.582 176.544 174.900 0.104 0.000 1.377 238 G CA 0.859 45.965 45.100 0.010 0.000 0.942 238 G HN 0.572 nan 8.290 nan 0.000 0.671 239 S N 0.757 116.484 115.700 0.045 0.000 2.387 239 S HA 0.333 4.778 4.470 -0.042 0.000 0.226 239 S C 2.519 177.146 174.600 0.045 0.000 1.026 239 S CA 1.721 59.933 58.200 0.020 0.000 0.972 239 S CB -0.447 62.709 63.200 -0.074 0.000 0.814 239 S HN 2.680 nan 8.310 nan 0.000 0.477 240 G N 1.108 109.926 108.800 0.029 0.000 2.182 240 G HA2 -0.237 3.697 3.960 -0.042 0.000 0.248 240 G HA3 -0.237 3.697 3.960 -0.042 0.000 0.248 240 G C -0.083 174.819 174.900 0.004 0.000 1.042 240 G CA 0.147 45.265 45.100 0.031 0.000 0.775 240 G HN 0.572 nan 8.290 nan 0.000 0.501 241 I N -0.035 120.516 120.570 -0.033 0.000 2.588 241 I HA 0.260 4.405 4.170 -0.042 0.000 0.283 241 I C 1.120 177.210 176.117 -0.045 0.000 1.119 241 I CA -0.581 60.685 61.300 -0.056 0.000 1.419 241 I CB 0.839 38.763 38.000 -0.127 0.000 1.394 241 I HN 0.259 nan 8.210 nan 0.000 0.562 242 L N 8.040 129.239 121.223 -0.040 0.000 2.455 242 L HA 0.152 4.467 4.340 -0.042 0.000 0.272 242 L C -0.325 176.493 176.870 -0.087 0.000 1.174 242 L CA 0.611 55.392 54.840 -0.097 0.000 0.869 242 L CB 0.143 42.151 42.059 -0.086 0.000 1.130 242 L HN 0.455 nan 8.230 nan 0.000 0.474 243 M N 4.780 124.331 119.600 -0.081 0.000 2.088 243 M HA 0.201 4.656 4.480 -0.042 0.000 0.346 243 M C 0.200 176.512 176.300 0.019 0.000 1.111 243 M CA -0.194 55.096 55.300 -0.017 0.000 1.017 243 M CB 0.668 33.284 32.600 0.027 0.000 1.568 243 M HN 0.691 nan 8.290 nan 0.000 0.445 244 T N 1.332 115.921 114.554 0.059 0.000 2.900 244 T HA 0.069 4.393 4.350 -0.042 0.000 0.307 244 T C 1.267 176.071 174.700 0.174 0.000 1.065 244 T CA 0.243 62.431 62.100 0.146 0.000 1.105 244 T CB 0.645 69.638 68.868 0.207 0.000 0.979 244 T HN 0.779 nan 8.240 nan 0.000 0.544 245 E N 2.174 122.496 120.200 0.203 0.000 2.160 245 E HA -0.105 4.219 4.350 -0.042 0.000 0.195 245 E C 2.177 178.730 176.600 -0.080 0.000 0.991 245 E CA 1.177 57.563 56.400 -0.023 0.000 0.810 245 E CB -0.597 28.918 29.700 -0.309 0.000 0.742 245 E HN 0.943 nan 8.360 nan 0.000 0.466 246 G N 1.258 110.073 108.800 0.025 0.000 2.606 246 G HA2 -0.438 3.496 3.960 -0.042 0.000 0.221 246 G HA3 -0.438 3.496 3.960 -0.042 0.000 0.221 246 G C 1.887 176.787 174.900 0.002 0.000 1.152 246 G CA 1.487 46.607 45.100 0.032 0.000 0.765 246 G HN 0.564 nan 8.290 nan 0.000 0.595 247 C N -0.458 118.857 119.300 0.025 0.000 2.446 247 C HA 0.227 4.662 4.460 -0.042 0.000 0.277 247 C C 2.598 177.581 174.990 -0.011 0.000 1.275 247 C CA 0.989 60.014 59.018 0.011 0.000 1.727 247 C CB -1.278 26.474 27.740 0.020 0.000 2.010 247 C HN 0.440 nan 8.230 nan 0.000 0.486 248 R N 1.390 121.880 120.500 -0.016 0.000 2.122 248 R HA -0.083 4.231 4.340 -0.042 0.000 0.236 248 R C 2.551 178.824 176.300 -0.044 0.000 1.129 248 R CA 2.194 58.276 56.100 -0.030 0.000 0.925 248 R CB -1.099 29.173 30.300 -0.046 0.000 0.850 248 R HN 0.676 nan 8.270 nan 0.000 0.431 249 G N 0.192 108.944 108.800 -0.080 0.000 2.568 249 G HA2 -0.228 3.707 3.960 -0.042 0.000 0.220 249 G HA3 -0.228 3.707 3.960 -0.042 0.000 0.220 249 G C 0.769 175.644 174.900 -0.041 0.000 1.104 249 G CA 0.786 45.837 45.100 -0.080 0.000 0.738 249 G HN 0.359 nan 8.290 nan 0.000 0.574 250 E N -0.421 119.765 120.200 -0.023 0.000 2.548 250 E HA 0.269 4.594 4.350 -0.042 0.000 0.206 250 E C 1.340 177.941 176.600 0.003 0.000 1.005 250 E CA 0.402 56.799 56.400 -0.005 0.000 0.951 250 E CB 0.460 30.162 29.700 0.004 0.000 1.035 250 E HN 0.403 nan 8.360 nan 0.000 0.470 251 G N 0.799 109.605 108.800 0.009 0.000 2.145 251 G HA2 -0.160 3.774 3.960 -0.042 0.000 0.145 251 G HA3 -0.160 3.774 3.960 -0.042 0.000 0.145 251 G C 0.502 175.415 174.900 0.022 0.000 1.017 251 G CA -0.364 44.765 45.100 0.048 0.000 0.682 251 G HN 0.384 nan 8.290 nan 0.000 0.504 252 G N -0.406 108.392 108.800 -0.004 0.000 2.415 252 G HA2 0.575 4.510 3.960 -0.042 0.000 0.269 252 G HA3 0.575 4.510 3.960 -0.042 0.000 0.269 252 G C 0.109 175.045 174.900 0.059 0.000 1.209 252 G CA -0.461 44.635 45.100 -0.006 0.000 0.835 252 G HN 0.571 nan 8.290 nan 0.000 0.534 253 I N 0.721 121.354 120.570 0.105 0.000 2.488 253 I HA 0.468 4.612 4.170 -0.042 0.000 0.299 253 I C -0.694 175.469 176.117 0.077 0.000 0.984 253 I CA -0.820 60.549 61.300 0.115 0.000 1.250 253 I CB 1.578 39.720 38.000 0.236 0.000 1.389 253 I HN 0.172 nan 8.210 nan 0.000 0.488 254 L N 7.488 128.726 121.223 0.024 0.000 2.406 254 L HA 0.581 4.896 4.340 -0.042 0.000 0.272 254 L C -0.805 176.114 176.870 0.081 0.000 0.980 254 L CA -0.555 54.322 54.840 0.061 0.000 0.831 254 L CB 1.783 43.845 42.059 0.005 0.000 1.253 254 L HN 0.349 nan 8.230 nan 0.000 0.406 255 V N -0.382 119.728 119.914 0.328 0.000 3.114 255 V HA 0.722 4.817 4.120 -0.042 0.000 0.308 255 V C -0.801 175.563 176.094 0.450 0.000 1.168 255 V CA -0.784 61.776 62.300 0.434 0.000 1.015 255 V CB 2.060 34.043 31.823 0.266 0.000 1.050 255 V HN 0.769 nan 8.190 nan 0.000 0.433 256 N N 1.853 120.770 118.700 0.362 0.000 2.431 256 N HA 0.294 5.009 4.740 -0.042 0.000 0.289 256 N C 0.671 176.266 175.510 0.143 0.000 1.277 256 N CA -0.099 53.010 53.050 0.099 0.000 0.972 256 N CB 0.026 38.537 38.487 0.041 0.000 1.143 256 N HN 0.836 nan 8.380 nan 0.000 0.578 257 K N -0.895 119.540 120.400 0.058 0.000 2.211 257 K HA -0.052 4.243 4.320 -0.042 0.000 0.204 257 K C 0.363 177.033 176.600 0.117 0.000 1.047 257 K CA 1.357 57.702 56.287 0.098 0.000 0.935 257 K CB -0.434 32.089 32.500 0.039 0.000 0.728 257 K HN 0.446 nan 8.250 nan 0.000 0.452 258 N N 0.676 119.443 118.700 0.113 0.000 2.270 258 N HA 0.043 4.758 4.740 -0.042 0.000 0.198 258 N C 0.768 176.384 175.510 0.176 0.000 1.117 258 N CA 0.719 53.840 53.050 0.120 0.000 0.845 258 N CB 0.860 39.400 38.487 0.089 0.000 0.980 258 N HN 0.424 nan 8.380 nan 0.000 0.486 259 G N 1.624 110.549 108.800 0.208 0.000 2.309 259 G HA2 -0.355 3.580 3.960 -0.042 0.000 0.286 259 G HA3 -0.355 3.580 3.960 -0.042 0.000 0.286 259 G C -0.072 174.969 174.900 0.234 0.000 1.002 259 G CA 0.628 45.859 45.100 0.218 0.000 0.786 259 G HN 0.661 nan 8.290 nan 0.000 0.511 260 Y N 0.803 121.190 120.300 0.145 0.000 2.425 260 Y HA 0.467 4.992 4.550 -0.042 0.000 0.331 260 Y C 0.897 176.915 175.900 0.197 0.000 1.157 260 Y CA -0.950 57.233 58.100 0.138 0.000 1.372 260 Y CB 0.623 39.154 38.460 0.118 0.000 1.253 260 Y HN 0.113 nan 8.280 nan 0.000 0.536 261 R N 6.989 127.232 120.500 -0.428 0.000 2.429 261 R HA -0.021 4.294 4.340 -0.042 0.000 0.302 261 R C -0.074 175.896 176.300 -0.550 0.000 1.268 261 R CA -0.031 55.870 56.100 -0.333 0.000 1.090 261 R CB -0.378 29.774 30.300 -0.246 0.000 1.102 261 R HN 0.960 nan 8.270 nan 0.000 0.522 262 Y N 0.886 121.060 120.300 -0.210 0.000 2.616 262 Y HA 0.021 4.546 4.550 -0.042 0.000 0.296 262 Y C 0.812 176.863 175.900 0.252 0.000 1.154 262 Y CA 0.382 58.535 58.100 0.088 0.000 1.325 262 Y CB -0.154 38.521 38.460 0.358 0.000 1.007 262 Y HN 0.309 nan 8.280 nan 0.000 0.542 263 L N 1.850 122.948 121.223 -0.208 0.000 2.672 263 L HA 0.130 4.444 4.340 -0.042 0.000 0.236 263 L C 1.790 178.732 176.870 0.120 0.000 1.186 263 L CA 0.129 55.005 54.840 0.059 0.000 0.977 263 L CB -0.573 41.396 42.059 -0.150 0.000 1.203 263 L HN 0.354 nan 8.230 nan 0.000 0.448 264 Q N 0.357 120.205 119.800 0.081 0.000 2.424 264 Q HA -0.043 4.272 4.340 -0.042 0.000 0.204 264 Q C -0.411 175.636 176.000 0.079 0.000 0.933 264 Q CA 0.749 56.577 55.803 0.041 0.000 0.929 264 Q CB -0.156 28.570 28.738 -0.020 0.000 1.037 264 Q HN 0.645 nan 8.270 nan 0.000 0.511 265 D N -0.870 119.602 120.400 0.120 0.000 2.957 265 D HA 0.169 4.784 4.640 -0.042 0.000 0.352 265 D C -0.999 175.060 176.300 -0.401 0.000 1.352 265 D CA -0.505 53.434 54.000 -0.101 0.000 0.831 265 D CB -0.108 40.576 40.800 -0.193 0.000 1.147 265 D HN 0.168 nan 8.370 nan 0.000 0.467 266 Y N 0.639 120.976 120.300 0.062 0.000 2.685 266 Y HA 0.399 4.924 4.550 -0.042 0.000 0.257 266 Y C 1.225 177.142 175.900 0.029 0.000 1.053 266 Y CA -0.862 57.273 58.100 0.058 0.000 1.106 266 Y CB 1.500 40.043 38.460 0.137 0.000 1.193 266 Y HN 0.317 nan 8.280 nan 0.000 0.602 267 G N 1.789 110.624 108.800 0.057 0.000 2.324 267 G HA2 -0.277 3.657 3.960 -0.042 0.000 0.292 267 G HA3 -0.277 3.657 3.960 -0.042 0.000 0.292 267 G C 0.027 174.913 174.900 -0.023 0.000 1.079 267 G CA 0.478 45.581 45.100 0.005 0.000 1.026 267 G HN 0.434 nan 8.290 nan 0.000 0.506 268 M N -0.321 119.269 119.600 -0.016 0.000 3.262 268 M HA 0.379 4.834 4.480 -0.042 0.000 0.450 268 M C 0.464 176.727 176.300 -0.061 0.000 1.524 268 M CA 0.329 55.592 55.300 -0.062 0.000 0.770 268 M CB 1.374 33.988 32.600 0.023 0.000 1.459 268 M HN 0.838 nan 8.290 nan 0.000 0.517 269 G N 2.190 110.943 108.800 -0.078 0.000 2.750 269 G HA2 0.702 4.637 3.960 -0.042 0.000 0.298 269 G HA3 0.702 4.637 3.960 -0.042 0.000 0.298 269 G C -3.310 171.584 174.900 -0.009 0.000 1.412 269 G CA -0.512 44.567 45.100 -0.034 0.000 1.078 269 G HN 0.046 nan 8.290 nan 0.000 0.573 270 P HA 0.401 nan 4.420 nan 0.000 0.209 270 P C -0.296 177.047 177.300 0.072 0.000 1.734 270 P CA -0.539 62.608 63.100 0.078 0.000 1.378 270 P CB 1.909 33.690 31.700 0.136 0.000 1.382 271 E N 1.662 121.880 120.200 0.029 0.000 2.492 271 E HA 0.134 4.459 4.350 -0.042 0.000 0.266 271 E C 0.074 176.688 176.600 0.024 0.000 1.187 271 E CA 0.562 56.965 56.400 0.005 0.000 1.036 271 E CB 0.590 30.272 29.700 -0.031 0.000 0.994 271 E HN 0.486 nan 8.360 nan 0.000 0.468 272 T N 0.656 115.214 114.554 0.007 0.000 2.888 272 T HA 0.500 4.824 4.350 -0.042 0.000 0.284 272 T C -2.457 172.230 174.700 -0.023 0.000 1.017 272 T CA -1.916 60.185 62.100 0.001 0.000 1.022 272 T CB 1.493 70.367 68.868 0.010 0.000 1.013 272 T HN 0.199 nan 8.240 nan 0.000 0.465 273 P HA 0.158 nan 4.420 nan 0.000 0.268 273 P C 1.207 178.482 177.300 -0.042 0.000 1.208 273 P CA -0.398 62.681 63.100 -0.035 0.000 0.777 273 P CB 0.580 32.264 31.700 -0.027 0.000 0.875 274 L N 1.236 122.415 121.223 -0.072 0.000 2.012 274 L HA -0.188 4.127 4.340 -0.042 0.000 0.210 274 L C 2.521 179.384 176.870 -0.012 0.000 1.073 274 L CA 2.274 57.052 54.840 -0.102 0.000 0.748 274 L CB -1.148 40.772 42.059 -0.233 0.000 0.891 274 L HN 0.576 nan 8.230 nan 0.000 0.431 275 G N -0.545 108.247 108.800 -0.013 0.000 2.434 275 G HA2 -0.177 3.758 3.960 -0.042 0.000 0.214 275 G HA3 -0.177 3.758 3.960 -0.042 0.000 0.214 275 G C 0.505 175.405 174.900 0.001 0.000 1.202 275 G CA 0.001 45.104 45.100 0.006 0.000 0.788 275 G HN 0.349 nan 8.290 nan 0.000 0.539 276 E N 2.235 122.427 120.200 -0.012 0.000 2.029 276 E HA 0.214 4.538 4.350 -0.042 0.000 0.276 276 E C -2.309 174.281 176.600 -0.017 0.000 1.163 276 E CA -1.446 54.944 56.400 -0.018 0.000 0.909 276 E CB 1.225 30.907 29.700 -0.031 0.000 1.046 276 E HN 0.284 nan 8.360 nan 0.000 0.406 277 P HA 0.236 nan 4.420 nan 0.000 0.294 277 P C -0.861 176.418 177.300 -0.035 0.000 1.294 277 P CA -0.669 62.424 63.100 -0.011 0.000 0.827 277 P CB 1.344 33.039 31.700 -0.009 0.000 0.992 278 K N 2.109 122.484 120.400 -0.042 0.000 2.378 278 K HA 0.227 4.522 4.320 -0.042 0.000 0.252 278 K C 0.255 176.816 176.600 -0.066 0.000 0.931 278 K CA -0.813 55.417 56.287 -0.093 0.000 0.794 278 K CB 1.385 33.770 32.500 -0.191 0.000 1.181 278 K HN 0.383 nan 8.250 nan 0.000 0.425 279 N N 2.589 121.244 118.700 -0.075 0.000 2.345 279 N HA -0.098 4.616 4.740 -0.042 0.000 0.243 279 N C -0.531 175.023 175.510 0.073 0.000 1.246 279 N CA 0.698 53.735 53.050 -0.022 0.000 0.863 279 N CB 0.414 38.884 38.487 -0.027 0.000 1.096 279 N HN 0.532 nan 8.380 nan 0.000 0.446 280 K N -0.074 120.404 120.400 0.130 0.000 3.407 280 K HA -0.194 4.101 4.320 -0.042 0.000 0.312 280 K C -1.679 175.186 176.600 0.443 0.000 1.302 280 K CA 1.217 57.656 56.287 0.254 0.000 0.931 280 K CB -1.946 30.746 32.500 0.319 0.000 1.257 280 K HN 0.550 nan 8.250 nan 0.000 0.454 281 Y N -1.229 119.061 120.300 -0.017 0.000 2.571 281 Y HA 0.409 4.934 4.550 -0.042 0.000 0.341 281 Y C 1.488 177.371 175.900 -0.028 0.000 1.076 281 Y CA -1.368 56.724 58.100 -0.013 0.000 1.029 281 Y CB 1.081 39.535 38.460 -0.011 0.000 1.308 281 Y HN -0.122 nan 8.280 nan 0.000 0.461 282 M N 0.118 119.774 119.600 0.094 0.000 7.316 282 M HA -0.450 4.005 4.480 -0.042 0.000 0.308 282 M C 1.334 177.617 176.300 -0.028 0.000 0.480 282 M CA 2.453 57.758 55.300 0.009 0.000 1.310 282 M CB -1.118 31.482 32.600 0.000 0.000 0.426 282 M HN 0.947 nan 8.290 nan 0.000 0.701 283 E N 0.180 120.356 120.200 -0.040 0.000 2.427 283 E HA 0.083 4.407 4.350 -0.042 0.000 0.196 283 E C 1.354 177.926 176.600 -0.045 0.000 1.028 283 E CA 0.704 57.069 56.400 -0.058 0.000 0.864 283 E CB -0.092 29.577 29.700 -0.051 0.000 0.813 283 E HN 0.580 nan 8.360 nan 0.000 0.514 284 L N -0.784 120.427 121.223 -0.021 0.000 2.965 284 L HA 0.364 4.679 4.340 -0.042 0.000 0.254 284 L C 1.116 177.983 176.870 -0.005 0.000 1.220 284 L CA -0.643 54.175 54.840 -0.037 0.000 1.023 284 L CB 0.310 42.343 42.059 -0.043 0.000 1.355 284 L HN -0.012 nan 8.230 nan 0.000 0.545 285 G N 1.147 109.952 108.800 0.008 0.000 2.785 285 G HA2 0.145 4.080 3.960 -0.042 0.000 0.256 285 G HA3 0.145 4.080 3.960 -0.042 0.000 0.256 285 G C -2.339 172.558 174.900 -0.005 0.000 1.248 285 G CA -0.654 44.457 45.100 0.019 0.000 0.914 285 G HN 0.050 nan 8.290 nan 0.000 0.580 286 P HA 0.011 nan 4.420 nan 0.000 0.262 286 P C 1.028 178.314 177.300 -0.024 0.000 1.182 286 P CA -0.237 62.864 63.100 0.001 0.000 0.761 286 P CB 0.668 32.379 31.700 0.019 0.000 0.795 287 R N 3.431 123.907 120.500 -0.039 0.000 2.264 287 R HA -0.284 4.031 4.340 -0.042 0.000 0.223 287 R C 1.179 177.437 176.300 -0.071 0.000 1.090 287 R CA 2.915 58.972 56.100 -0.071 0.000 0.857 287 R CB -1.013 29.246 30.300 -0.067 0.000 0.835 287 R HN 0.540 nan 8.270 nan 0.000 0.428 288 D N 0.348 120.714 120.400 -0.058 0.000 2.221 288 D HA -0.166 4.449 4.640 -0.042 0.000 0.204 288 D C 1.682 177.927 176.300 -0.092 0.000 0.982 288 D CA 0.859 54.803 54.000 -0.094 0.000 0.857 288 D CB -0.300 40.449 40.800 -0.084 0.000 0.934 288 D HN 0.117 nan 8.370 nan 0.000 0.475 289 K N 0.785 121.168 120.400 -0.028 0.000 2.032 289 K HA -0.132 4.162 4.320 -0.042 0.000 0.218 289 K C 2.156 178.753 176.600 -0.006 0.000 1.054 289 K CA 0.862 57.160 56.287 0.018 0.000 0.941 289 K CB -0.966 31.553 32.500 0.032 0.000 0.720 289 K HN 0.207 nan 8.250 nan 0.000 0.449 290 V N 0.565 120.462 119.914 -0.028 0.000 2.594 290 V HA -0.204 3.890 4.120 -0.042 0.000 0.253 290 V C 2.079 178.182 176.094 0.015 0.000 1.069 290 V CA 2.061 64.349 62.300 -0.020 0.000 1.082 290 V CB -0.405 31.389 31.823 -0.049 0.000 0.680 290 V HN 0.228 nan 8.190 nan 0.000 0.469 291 S N -0.861 114.808 115.700 -0.052 0.000 2.387 291 S HA -0.115 4.330 4.470 -0.042 0.000 0.221 291 S C 1.943 176.482 174.600 -0.102 0.000 1.041 291 S CA 0.667 58.812 58.200 -0.092 0.000 0.959 291 S CB -0.194 62.890 63.200 -0.194 0.000 0.843 291 S HN 0.582 nan 8.310 nan 0.000 0.488 292 Q N 1.439 121.120 119.800 -0.199 0.000 2.061 292 Q HA -0.045 4.270 4.340 -0.042 0.000 0.204 292 Q C 2.371 178.275 176.000 -0.160 0.000 0.984 292 Q CA 1.542 57.158 55.803 -0.313 0.000 0.846 292 Q CB -0.446 28.158 28.738 -0.223 0.000 0.902 292 Q HN 0.599 nan 8.270 nan 0.000 0.421 293 A N -0.006 122.785 122.820 -0.047 0.000 2.125 293 A HA -0.184 4.111 4.320 -0.042 0.000 0.219 293 A C 1.754 179.388 177.584 0.083 0.000 1.156 293 A CA 0.881 52.791 52.037 -0.212 0.000 0.671 293 A CB -0.737 18.060 19.000 -0.339 0.000 0.794 293 A HN 0.524 nan 8.150 nan 0.000 0.459 294 F N -1.687 118.291 119.950 0.047 0.000 2.163 294 F HA -0.082 4.420 4.527 -0.042 0.000 0.297 294 F C 1.958 177.848 175.800 0.151 0.000 1.094 294 F CA 1.714 59.765 58.000 0.085 0.000 1.290 294 F CB -0.254 38.785 39.000 0.064 0.000 1.017 294 F HN 0.427 nan 8.300 nan 0.000 0.483 295 W N 0.763 122.250 121.300 0.311 0.000 2.381 295 W HA -0.166 4.469 4.660 -0.042 0.000 0.301 295 W C 2.702 179.411 176.519 0.316 0.000 1.205 295 W CA 2.029 59.585 57.345 0.352 0.000 1.285 295 W CB -0.490 29.060 29.460 0.149 0.000 1.133 295 W HN 0.032 nan 8.180 nan 0.000 0.521 296 H N 0.232 119.631 119.070 0.549 0.000 2.253 296 H HA -0.158 4.373 4.556 -0.042 0.000 0.296 296 H C 2.030 177.447 175.328 0.148 0.000 1.074 296 H CA 2.019 58.292 56.048 0.375 0.000 1.263 296 H CB -0.855 29.097 29.762 0.317 0.000 1.363 296 H HN 0.197 nan 8.280 nan 0.000 0.489 297 E N -0.303 119.968 120.200 0.118 0.000 2.274 297 E HA -0.141 4.183 4.350 -0.042 0.000 0.194 297 E C 2.233 178.691 176.600 -0.237 0.000 0.996 297 E CA 0.190 56.515 56.400 -0.126 0.000 0.840 297 E CB -0.293 29.115 29.700 -0.486 0.000 0.772 297 E HN 0.505 nan 8.360 nan 0.000 0.491 298 W N 2.304 123.363 121.300 -0.401 0.000 2.354 298 W HA -0.144 4.491 4.660 -0.042 0.000 0.315 298 W C 2.178 178.508 176.519 -0.315 0.000 1.206 298 W CA 1.481 58.565 57.345 -0.436 0.000 1.290 298 W CB -0.283 28.941 29.460 -0.392 0.000 1.152 298 W HN -0.125 nan 8.180 nan 0.000 0.489 299 R N 0.456 120.600 120.500 -0.592 0.000 2.241 299 R HA -0.104 4.211 4.340 -0.042 0.000 0.224 299 R C 1.860 177.830 176.300 -0.549 0.000 1.101 299 R CA 1.153 56.747 56.100 -0.842 0.000 0.995 299 R CB -0.201 29.865 30.300 -0.389 0.000 0.870 299 R HN 0.156 nan 8.270 nan 0.000 0.463 300 K N -0.856 119.331 120.400 -0.355 0.000 2.487 300 K HA 0.058 4.352 4.320 -0.042 0.000 0.192 300 K C 0.750 177.186 176.600 -0.274 0.000 1.027 300 K CA 0.589 56.732 56.287 -0.240 0.000 1.054 300 K CB 0.632 33.060 32.500 -0.119 0.000 0.824 300 K HN 0.364 nan 8.250 nan 0.000 0.510 301 G N 1.808 110.375 108.800 -0.388 0.000 2.155 301 G HA2 -0.284 3.650 3.960 -0.042 0.000 0.257 301 G HA3 -0.284 3.650 3.960 -0.042 0.000 0.257 301 G C 0.647 175.409 174.900 -0.230 0.000 0.983 301 G CA 0.619 45.534 45.100 -0.309 0.000 0.676 301 G HN 0.300 nan 8.290 nan 0.000 0.528 302 N N 0.351 118.904 118.700 -0.246 0.000 2.368 302 N HA 0.054 4.768 4.740 -0.042 0.000 0.176 302 N C 1.715 177.083 175.510 -0.237 0.000 1.021 302 N CA 1.256 54.179 53.050 -0.211 0.000 0.888 302 N CB -0.257 38.109 38.487 -0.203 0.000 0.995 302 N HN 0.802 nan 8.380 nan 0.000 0.437 303 T N -0.234 114.141 114.554 -0.298 0.000 2.855 303 T HA 0.246 4.570 4.350 -0.042 0.000 0.322 303 T C 0.414 175.009 174.700 -0.175 0.000 1.088 303 T CA -0.244 61.673 62.100 -0.304 0.000 1.104 303 T CB 0.648 69.307 68.868 -0.349 0.000 0.996 303 T HN -0.103 nan 8.240 nan 0.000 0.549 304 I N 2.103 122.561 120.570 -0.186 0.000 2.336 304 I HA 0.334 4.479 4.170 -0.042 0.000 0.292 304 I C 0.636 176.708 176.117 -0.076 0.000 0.991 304 I CA -0.058 61.169 61.300 -0.122 0.000 1.227 304 I CB 1.599 39.494 38.000 -0.176 0.000 1.366 304 I HN 0.743 nan 8.210 nan 0.000 0.466 305 S N 4.478 120.165 115.700 -0.022 0.000 2.513 305 S HA 0.682 5.127 4.470 -0.042 0.000 0.276 305 S C 0.040 174.647 174.600 0.012 0.000 1.254 305 S CA -0.395 57.806 58.200 0.001 0.000 1.053 305 S CB 0.144 63.353 63.200 0.015 0.000 0.958 305 S HN 0.774 nan 8.310 nan 0.000 0.491 306 T N 2.130 116.690 114.554 0.011 0.000 2.858 306 T HA 0.665 4.990 4.350 -0.042 0.000 0.285 306 T C -2.484 172.227 174.700 0.018 0.000 1.052 306 T CA -1.517 60.596 62.100 0.021 0.000 1.009 306 T CB 1.361 70.243 68.868 0.023 0.000 1.241 306 T HN 0.357 nan 8.240 nan 0.000 0.542 307 P HA 0.248 nan 4.420 nan 0.000 0.245 307 P C 0.960 178.269 177.300 0.017 0.000 1.203 307 P CA 0.112 63.226 63.100 0.023 0.000 0.792 307 P CB 0.136 31.853 31.700 0.028 0.000 0.997 308 R N -0.383 120.122 120.500 0.007 0.000 2.200 308 R HA 0.372 4.686 4.340 -0.042 0.000 0.208 308 R C 1.110 177.374 176.300 -0.059 0.000 1.033 308 R CA 0.797 56.888 56.100 -0.014 0.000 1.000 308 R CB -0.310 29.985 30.300 -0.009 0.000 0.906 308 R HN 0.206 nan 8.270 nan 0.000 0.462 309 G N 0.914 109.692 108.800 -0.036 0.000 2.371 309 G HA2 -0.150 3.784 3.960 -0.042 0.000 0.663 309 G HA3 -0.150 3.784 3.960 -0.042 0.000 0.663 309 G C -1.674 173.221 174.900 -0.008 0.000 1.311 309 G CA -0.936 44.135 45.100 -0.047 0.000 0.985 309 G HN 0.085 nan 8.290 nan 0.000 0.566 310 D N -0.918 119.502 120.400 0.033 0.000 2.360 310 D HA 0.561 5.175 4.640 -0.042 0.000 0.242 310 D C 0.925 177.291 176.300 0.111 0.000 1.184 310 D CA 1.183 55.227 54.000 0.073 0.000 0.930 310 D CB 1.604 42.498 40.800 0.158 0.000 1.161 310 D HN 1.413 nan 8.370 nan 0.000 0.447 311 V N -2.213 117.709 119.914 0.014 0.000 3.253 311 V HA 0.767 4.861 4.120 -0.042 0.000 0.300 311 V C -0.681 175.324 176.094 -0.149 0.000 1.398 311 V CA -0.912 61.419 62.300 0.052 0.000 1.067 311 V CB 1.247 33.008 31.823 -0.104 0.000 1.102 311 V HN 0.419 nan 8.190 nan 0.000 0.455 312 V N -1.535 118.354 119.914 -0.041 0.000 3.184 312 V HA 0.819 4.914 4.120 -0.042 0.000 0.308 312 V C -1.239 174.744 176.094 -0.185 0.000 1.243 312 V CA -0.868 61.367 62.300 -0.108 0.000 1.058 312 V CB 1.862 33.779 31.823 0.156 0.000 1.183 312 V HN 1.027 nan 8.190 nan 0.000 0.471 313 Y N 0.906 121.310 120.300 0.174 0.000 2.406 313 Y HA 0.747 5.271 4.550 -0.042 0.000 0.340 313 Y C -0.406 175.574 175.900 0.134 0.000 0.975 313 Y CA -1.050 57.130 58.100 0.133 0.000 1.056 313 Y CB 1.933 40.457 38.460 0.108 0.000 1.210 313 Y HN 0.821 nan 8.280 nan 0.000 0.448 314 L N 2.645 124.029 121.223 0.270 0.000 2.282 314 L HA 0.669 4.984 4.340 -0.042 0.000 0.288 314 L C -0.796 176.155 176.870 0.135 0.000 1.033 314 L CA -0.281 54.662 54.840 0.171 0.000 0.807 314 L CB 1.253 43.379 42.059 0.111 0.000 1.209 314 L HN 0.497 nan 8.230 nan 0.000 0.423 315 D N 3.430 123.895 120.400 0.108 0.000 2.198 315 D HA 0.454 5.068 4.640 -0.042 0.000 0.245 315 D C 0.324 176.572 176.300 -0.086 0.000 1.079 315 D CA -0.108 53.924 54.000 0.053 0.000 0.854 315 D CB 1.238 42.122 40.800 0.140 0.000 1.148 315 D HN 0.735 nan 8.370 nan 0.000 0.456 316 L N 3.255 124.371 121.223 -0.177 0.000 3.128 316 L HA 0.191 4.505 4.340 -0.042 0.000 0.277 316 L C 2.086 178.761 176.870 -0.325 0.000 1.171 316 L CA -0.245 54.405 54.840 -0.316 0.000 1.008 316 L CB 0.094 42.075 42.059 -0.131 0.000 1.442 316 L HN 0.379 nan 8.230 nan 0.000 0.584 317 R N 1.268 121.666 120.500 -0.170 0.000 2.249 317 R HA -0.172 4.143 4.340 -0.042 0.000 0.230 317 R C 1.529 177.825 176.300 -0.007 0.000 1.121 317 R CA 1.745 57.812 56.100 -0.054 0.000 0.997 317 R CB -0.627 29.668 30.300 -0.009 0.000 0.867 317 R HN 0.592 nan 8.270 nan 0.000 0.465 318 H N -0.906 118.164 119.070 -0.000 0.000 2.568 318 H HA 0.173 4.704 4.556 -0.042 0.000 0.302 318 H C 0.369 175.695 175.328 -0.002 0.000 1.065 318 H CA -0.503 55.543 56.048 -0.003 0.000 1.140 318 H CB 0.561 30.321 29.762 -0.003 0.000 1.474 318 H HN 0.175 nan 8.280 nan 0.000 0.545 319 L N 0.720 121.909 121.223 -0.057 0.000 2.609 319 L HA 0.299 4.613 4.340 -0.042 0.000 0.230 319 L C 1.091 177.954 176.870 -0.011 0.000 1.064 319 L CA 1.266 56.095 54.840 -0.020 0.000 0.873 319 L CB -0.246 41.770 42.059 -0.072 0.000 1.139 319 L HN 0.661 nan 8.230 nan 0.000 0.490 320 G N 1.100 109.886 108.800 -0.022 0.000 2.892 320 G HA2 -0.213 3.722 3.960 -0.042 0.000 0.686 320 G HA3 -0.213 3.722 3.960 -0.042 0.000 0.686 320 G C 0.790 175.641 174.900 -0.081 0.000 1.244 320 G CA 0.141 45.219 45.100 -0.036 0.000 0.947 320 G HN 0.220 nan 8.290 nan 0.000 0.584 321 E N 2.316 122.431 120.200 -0.141 0.000 2.358 321 E HA -0.325 4.000 4.350 -0.042 0.000 0.250 321 E C 2.247 178.685 176.600 -0.270 0.000 0.987 321 E CA 2.173 58.389 56.400 -0.307 0.000 1.029 321 E CB -0.826 28.672 29.700 -0.338 0.000 0.979 321 E HN 0.858 nan 8.360 nan 0.000 0.533 322 K N 0.888 121.176 120.400 -0.187 0.000 2.144 322 K HA -0.229 4.065 4.320 -0.042 0.000 0.209 322 K C 2.188 178.771 176.600 -0.028 0.000 1.047 322 K CA 1.949 58.175 56.287 -0.100 0.000 0.927 322 K CB -0.254 32.211 32.500 -0.058 0.000 0.716 322 K HN 0.155 nan 8.250 nan 0.000 0.454 323 K N 0.901 121.286 120.400 -0.025 0.000 2.000 323 K HA -0.214 4.081 4.320 -0.042 0.000 0.218 323 K C 1.848 178.475 176.600 0.045 0.000 1.053 323 K CA 1.816 58.109 56.287 0.009 0.000 0.946 323 K CB -0.226 32.274 32.500 0.001 0.000 0.723 323 K HN 0.033 nan 8.250 nan 0.000 0.446 324 L N -0.348 120.908 121.223 0.056 0.000 1.943 324 L HA -0.230 4.085 4.340 -0.042 0.000 0.215 324 L C 2.425 179.464 176.870 0.282 0.000 1.074 324 L CA 1.546 56.496 54.840 0.183 0.000 0.759 324 L CB -0.881 41.378 42.059 0.333 0.000 0.888 324 L HN 0.358 nan 8.230 nan 0.000 0.433 325 H N -0.721 118.369 119.070 0.033 0.000 2.568 325 H HA -0.105 4.426 4.556 -0.042 0.000 0.281 325 H C 1.938 177.296 175.328 0.050 0.000 1.028 325 H CA 0.682 56.755 56.048 0.041 0.000 1.199 325 H CB -0.310 29.472 29.762 0.033 0.000 1.352 325 H HN 0.468 nan 8.280 nan 0.000 0.605 326 E N 0.454 120.760 120.200 0.176 0.000 2.140 326 E HA -0.023 4.302 4.350 -0.042 0.000 0.191 326 E C 1.277 177.956 176.600 0.132 0.000 0.973 326 E CA 0.346 56.825 56.400 0.132 0.000 0.829 326 E CB 0.383 30.143 29.700 0.100 0.000 0.781 326 E HN 0.378 nan 8.360 nan 0.000 0.466 327 R N -0.693 119.885 120.500 0.130 0.000 2.373 327 R HA 0.267 4.582 4.340 -0.042 0.000 0.221 327 R C 0.019 176.390 176.300 0.119 0.000 0.893 327 R CA -0.061 56.115 56.100 0.127 0.000 1.049 327 R CB 1.074 31.433 30.300 0.099 0.000 1.119 327 R HN -0.023 nan 8.270 nan 0.000 0.535 328 L N 2.038 123.336 121.223 0.124 0.000 2.511 328 L HA 0.352 4.667 4.340 -0.042 0.000 0.252 328 L C -2.444 174.473 176.870 0.078 0.000 1.542 328 L CA -1.441 53.464 54.840 0.108 0.000 0.822 328 L CB 1.850 43.967 42.059 0.097 0.000 1.050 328 L HN -0.027 nan 8.230 nan 0.000 0.516 329 P HA 0.010 nan 4.420 nan 0.000 0.229 329 P C 1.415 178.731 177.300 0.027 0.000 1.160 329 P CA 0.309 63.392 63.100 -0.029 0.000 0.855 329 P CB 0.426 32.123 31.700 -0.007 0.000 0.898 330 F N 1.747 121.670 119.950 -0.046 0.000 2.149 330 F HA -0.031 4.470 4.527 -0.042 0.000 0.294 330 F C 1.931 177.725 175.800 -0.011 0.000 1.095 330 F CA 0.876 58.856 58.000 -0.034 0.000 1.276 330 F CB -0.989 37.995 39.000 -0.028 0.000 1.023 330 F HN -0.356 nan 8.300 nan 0.000 0.480 331 I N 0.354 120.863 120.570 -0.102 0.000 2.147 331 I HA -0.434 3.711 4.170 -0.042 0.000 0.245 331 I C 2.874 178.913 176.117 -0.130 0.000 1.059 331 I CA 1.550 62.758 61.300 -0.153 0.000 1.320 331 I CB -2.246 35.740 38.000 -0.024 0.000 1.021 331 I HN 0.359 nan 8.210 nan 0.000 0.415 332 C N 0.666 119.918 119.300 -0.079 0.000 2.418 332 C HA -0.210 4.225 4.460 -0.042 0.000 0.280 332 C C 2.963 177.902 174.990 -0.084 0.000 1.223 332 C CA 1.466 60.444 59.018 -0.066 0.000 1.736 332 C CB -0.957 26.728 27.740 -0.091 0.000 2.056 332 C HN 0.570 nan 8.230 nan 0.000 0.459 333 E N -0.243 119.902 120.200 -0.091 0.000 2.114 333 E HA -0.256 4.069 4.350 -0.042 0.000 0.199 333 E C 2.066 178.582 176.600 -0.139 0.000 1.008 333 E CA 1.588 57.938 56.400 -0.084 0.000 0.810 333 E CB -0.237 29.463 29.700 -0.002 0.000 0.739 333 E HN 0.653 nan 8.360 nan 0.000 0.456 334 L N 0.176 121.269 121.223 -0.217 0.000 1.970 334 L HA -0.237 4.078 4.340 -0.042 0.000 0.212 334 L C 2.721 179.553 176.870 -0.063 0.000 1.071 334 L CA 1.236 55.973 54.840 -0.172 0.000 0.751 334 L CB -0.701 41.158 42.059 -0.333 0.000 0.889 334 L HN 0.238 nan 8.230 nan 0.000 0.432 335 A N 1.218 123.999 122.820 -0.065 0.000 1.870 335 A HA -0.309 3.986 4.320 -0.042 0.000 0.219 335 A C 2.220 179.787 177.584 -0.028 0.000 1.224 335 A CA 2.767 54.791 52.037 -0.022 0.000 0.650 335 A CB -0.731 18.257 19.000 -0.019 0.000 0.836 335 A HN 0.561 nan 8.150 nan 0.000 0.454 336 K N -0.359 120.007 120.400 -0.056 0.000 2.211 336 K HA 0.124 4.419 4.320 -0.042 0.000 0.203 336 K C 2.111 178.638 176.600 -0.121 0.000 1.050 336 K CA 1.132 57.380 56.287 -0.065 0.000 0.945 336 K CB -0.463 32.005 32.500 -0.054 0.000 0.732 336 K HN 0.386 nan 8.250 nan 0.000 0.451 337 A N 1.779 124.468 122.820 -0.218 0.000 1.825 337 A HA -0.115 4.180 4.320 -0.042 0.000 0.214 337 A C 1.846 179.188 177.584 -0.404 0.000 1.206 337 A CA 1.114 52.889 52.037 -0.436 0.000 0.609 337 A CB -1.041 17.454 19.000 -0.841 0.000 0.851 337 A HN 0.403 nan 8.150 nan 0.000 0.445 338 Y N -0.746 119.542 120.300 -0.021 0.000 2.546 338 Y HA 0.112 4.637 4.550 -0.042 0.000 0.287 338 Y C 1.577 177.477 175.900 0.001 0.000 1.158 338 Y CA 0.650 58.744 58.100 -0.010 0.000 1.307 338 Y CB 0.497 38.943 38.460 -0.023 0.000 1.036 338 Y HN 0.268 nan 8.280 nan 0.000 0.532 339 V N -6.055 113.917 119.914 0.097 0.000 3.432 339 V HA 0.527 4.622 4.120 -0.042 0.000 0.290 339 V C 1.086 177.206 176.094 0.042 0.000 1.591 339 V CA 0.063 62.407 62.300 0.075 0.000 1.069 339 V CB 0.348 32.220 31.823 0.082 0.000 0.892 339 V HN 0.149 nan 8.190 nan 0.000 0.436 340 G N 0.892 109.699 108.800 0.011 0.000 2.182 340 G HA2 -0.143 3.791 3.960 -0.042 0.000 0.248 340 G HA3 -0.143 3.791 3.960 -0.042 0.000 0.248 340 G C -0.171 174.734 174.900 0.009 0.000 1.042 340 G CA 0.255 45.356 45.100 0.003 0.000 0.775 340 G HN 1.139 nan 8.290 nan 0.000 0.501 341 V N 0.686 120.605 119.914 0.009 0.000 2.380 341 V HA 0.406 4.501 4.120 -0.042 0.000 0.286 341 V C -0.248 175.847 176.094 0.002 0.000 1.015 341 V CA -0.735 61.572 62.300 0.012 0.000 0.834 341 V CB 1.796 33.638 31.823 0.032 0.000 1.009 341 V HN 0.412 nan 8.190 nan 0.000 0.428 342 D N 7.380 127.780 120.400 -0.000 0.000 2.338 342 D HA 0.262 4.876 4.640 -0.042 0.000 0.255 342 D C -1.710 174.594 176.300 0.006 0.000 1.237 342 D CA -2.074 51.927 54.000 0.002 0.000 0.883 342 D CB 1.851 42.653 40.800 0.003 0.000 1.087 342 D HN 0.230 nan 8.370 nan 0.000 0.485 343 P HA -0.122 nan 4.420 nan 0.000 0.260 343 P C 0.486 177.790 177.300 0.006 0.000 1.264 343 P CA 0.630 63.736 63.100 0.011 0.000 0.748 343 P CB 0.077 31.791 31.700 0.022 0.000 1.025 344 V N -3.732 116.186 119.914 0.007 0.000 3.250 344 V HA 0.207 4.302 4.120 -0.042 0.000 0.240 344 V C 1.755 177.846 176.094 -0.005 0.000 1.275 344 V CA 0.553 62.853 62.300 -0.000 0.000 1.206 344 V CB -0.224 31.602 31.823 0.005 0.000 0.976 344 V HN -0.124 nan 8.190 nan 0.000 0.467 345 K N 1.191 121.587 120.400 -0.007 0.000 2.367 345 K HA 0.324 4.619 4.320 -0.042 0.000 0.194 345 K C 0.401 176.984 176.600 -0.027 0.000 1.027 345 K CA 0.349 56.628 56.287 -0.013 0.000 1.075 345 K CB 0.445 32.940 32.500 -0.007 0.000 0.845 345 K HN 0.862 nan 8.250 nan 0.000 0.529 346 E N -0.432 119.746 120.200 -0.037 0.000 0.000 346 E HA 0.427 4.752 4.350 -0.042 0.000 0.000 346 E C -2.953 173.600 176.600 -0.079 0.000 0.000 346 E CA -2.136 54.221 56.400 -0.071 0.000 0.000 346 E CB 1.448 31.119 29.700 -0.049 0.000 0.000 346 E HN -0.233 nan 8.360 nan 0.000 0.000 347 P HA 0.383 nan 4.420 nan 0.000 0.306 347 P C -0.467 176.877 177.300 0.074 0.000 1.399 347 P CA -0.805 62.237 63.100 -0.097 0.000 0.992 347 P CB 0.884 32.419 31.700 -0.275 0.000 1.148 348 I N 1.092 121.739 120.570 0.128 0.000 2.517 348 I HA 0.288 4.433 4.170 -0.042 0.000 0.285 348 I C -2.202 174.074 176.117 0.266 0.000 1.106 348 I CA -2.216 59.182 61.300 0.164 0.000 1.402 348 I CB -0.030 38.026 38.000 0.095 0.000 1.399 348 I HN 0.087 nan 8.210 nan 0.000 0.535 349 P HA 0.137 nan 4.420 nan 0.000 0.271 349 P C -0.519 176.841 177.300 0.100 0.000 1.226 349 P CA 0.031 63.232 63.100 0.168 0.000 0.765 349 P CB 1.442 33.218 31.700 0.126 0.000 0.835 350 V N 1.599 121.566 119.914 0.089 0.000 2.888 350 V HA 0.708 4.802 4.120 -0.042 0.000 0.309 350 V C -0.772 175.383 176.094 0.102 0.000 1.114 350 V CA -1.072 61.277 62.300 0.081 0.000 0.940 350 V CB 2.519 34.404 31.823 0.103 0.000 1.021 350 V HN 0.526 nan 8.190 nan 0.000 0.426 351 R N 4.147 124.651 120.500 0.006 0.000 2.892 351 R HA 0.743 5.058 4.340 -0.042 0.000 0.265 351 R C -2.795 173.343 176.300 -0.270 0.000 1.025 351 R CA -2.291 53.700 56.100 -0.182 0.000 0.982 351 R CB 2.916 33.068 30.300 -0.247 0.000 1.185 351 R HN 0.690 nan 8.270 nan 0.000 0.484 352 P HA 0.110 nan 4.420 nan 0.000 0.274 352 P C -0.941 176.319 177.300 -0.067 0.000 1.246 352 P CA -0.062 62.892 63.100 -0.244 0.000 0.795 352 P CB 1.458 32.937 31.700 -0.369 0.000 1.006 353 T N -1.274 113.356 114.554 0.127 0.000 2.786 353 T HA 0.576 4.901 4.350 -0.042 0.000 0.316 353 T C -1.612 173.110 174.700 0.037 0.000 1.503 353 T CA -0.626 61.542 62.100 0.113 0.000 1.019 353 T CB 0.787 69.689 68.868 0.057 0.000 1.415 353 T HN 0.423 nan 8.240 nan 0.000 0.496 354 A N 1.413 124.107 122.820 -0.210 0.000 2.331 354 A HA 0.675 4.970 4.320 -0.042 0.000 0.283 354 A C 0.087 177.544 177.584 -0.212 0.000 1.142 354 A CA 0.062 51.727 52.037 -0.620 0.000 0.812 354 A CB 0.408 18.849 19.000 -0.932 0.000 1.074 354 A HN 1.100 nan 8.150 nan 0.000 0.497 355 H N 0.343 119.225 119.070 -0.314 0.000 2.006 355 H HA 0.323 4.854 4.556 -0.042 0.000 0.189 355 H C -0.907 174.442 175.328 0.034 0.000 0.887 355 H CA 0.569 56.581 56.048 -0.060 0.000 0.958 355 H CB 0.360 30.162 29.762 0.065 0.000 1.163 355 H HN 0.673 nan 8.280 nan 0.000 0.364 356 Y N 0.225 120.510 120.300 -0.025 0.000 2.576 356 Y HA 0.461 4.986 4.550 -0.042 0.000 0.346 356 Y C -0.913 174.954 175.900 -0.056 0.000 1.018 356 Y CA -0.860 57.201 58.100 -0.064 0.000 1.050 356 Y CB 2.259 40.738 38.460 0.032 0.000 1.280 356 Y HN -0.030 nan 8.280 nan 0.000 0.474 357 T N 6.158 120.370 114.554 -0.568 0.000 3.016 357 T HA 0.165 4.490 4.350 -0.042 0.000 0.335 357 T C 0.766 175.408 174.700 -0.096 0.000 1.176 357 T CA -0.284 61.651 62.100 -0.274 0.000 0.987 357 T CB 0.218 68.891 68.868 -0.325 0.000 1.073 357 T HN 0.704 nan 8.240 nan 0.000 0.547 358 M N 1.800 121.514 119.600 0.191 0.000 2.374 358 M HA 0.147 4.602 4.480 -0.042 0.000 0.264 358 M C 1.731 178.138 176.300 0.178 0.000 1.067 358 M CA 0.494 55.957 55.300 0.271 0.000 1.103 358 M CB -0.122 32.643 32.600 0.275 0.000 1.402 358 M HN 0.641 nan 8.290 nan 0.000 0.444 359 G N -0.829 108.047 108.800 0.126 0.000 2.570 359 G HA2 0.513 4.447 3.960 -0.042 0.000 0.276 359 G HA3 0.513 4.447 3.960 -0.042 0.000 0.276 359 G C 0.040 174.941 174.900 0.002 0.000 1.346 359 G CA -0.035 45.115 45.100 0.084 0.000 1.034 359 G HN 0.541 nan 8.290 nan 0.000 0.512 360 G N -2.124 106.654 108.800 -0.036 0.000 2.337 360 G HA2 0.338 4.273 3.960 -0.042 0.000 0.298 360 G HA3 0.338 4.273 3.960 -0.042 0.000 0.298 360 G C -1.001 173.835 174.900 -0.106 0.000 1.335 360 G CA -0.917 44.138 45.100 -0.075 0.000 0.875 360 G HN 0.692 nan 8.290 nan 0.000 0.579 361 I N 1.392 121.895 120.570 -0.112 0.000 2.517 361 I HA 0.168 4.313 4.170 -0.042 0.000 0.285 361 I C 1.102 177.138 176.117 -0.136 0.000 1.106 361 I CA -0.016 61.207 61.300 -0.128 0.000 1.402 361 I CB 1.111 39.043 38.000 -0.113 0.000 1.399 361 I HN 0.674 nan 8.210 nan 0.000 0.535 362 E N 5.998 126.103 120.200 -0.160 0.000 2.568 362 E HA 0.034 4.359 4.350 -0.042 0.000 0.262 362 E C -0.578 175.939 176.600 -0.138 0.000 0.961 362 E CA 0.187 56.490 56.400 -0.163 0.000 0.945 362 E CB 0.551 30.150 29.700 -0.168 0.000 0.924 362 E HN 0.709 nan 8.360 nan 0.000 0.467 363 T N 1.530 116.006 114.554 -0.131 0.000 2.894 363 T HA 0.297 4.622 4.350 -0.042 0.000 0.309 363 T C -0.662 173.985 174.700 -0.088 0.000 1.208 363 T CA -0.896 61.142 62.100 -0.104 0.000 1.016 363 T CB 1.380 70.203 68.868 -0.074 0.000 1.192 363 T HN 0.534 nan 8.240 nan 0.000 0.491 364 D N 0.910 121.272 120.400 -0.063 0.000 2.469 364 D HA 0.197 4.812 4.640 -0.042 0.000 0.278 364 D C 1.037 177.329 176.300 -0.014 0.000 1.231 364 D CA -0.517 53.458 54.000 -0.042 0.000 1.075 364 D CB 0.120 40.897 40.800 -0.039 0.000 1.121 364 D HN 0.530 nan 8.370 nan 0.000 0.571 365 Q N -1.314 118.481 119.800 -0.010 0.000 2.541 365 Q HA 0.038 4.352 4.340 -0.042 0.000 0.215 365 Q C 0.385 176.379 176.000 -0.010 0.000 0.977 365 Q CA 0.999 56.799 55.803 -0.006 0.000 0.934 365 Q CB -0.453 28.257 28.738 -0.046 0.000 0.988 365 Q HN 0.430 nan 8.270 nan 0.000 0.521 366 N N -1.757 116.964 118.700 0.035 0.000 2.187 366 N HA 0.159 4.874 4.740 -0.042 0.000 0.212 366 N C -0.715 174.925 175.510 0.216 0.000 1.152 366 N CA 0.182 53.278 53.050 0.076 0.000 0.872 366 N CB 0.917 39.480 38.487 0.127 0.000 1.025 366 N HN 0.135 nan 8.380 nan 0.000 0.514 367 C N 0.137 119.554 119.300 0.194 0.000 4.617 367 C HA -0.158 4.276 4.460 -0.042 0.000 0.260 367 C C 0.424 175.580 174.990 0.276 0.000 1.288 367 C CA -0.256 58.911 59.018 0.248 0.000 1.668 367 C CB -2.563 25.359 27.740 0.304 0.000 1.518 367 C HN 0.514 nan 8.230 nan 0.000 0.708 368 E N 1.454 121.673 120.200 0.031 0.000 2.249 368 E HA 0.475 4.800 4.350 -0.042 0.000 0.280 368 E C 0.949 177.345 176.600 -0.341 0.000 1.016 368 E CA 0.488 56.585 56.400 -0.505 0.000 0.830 368 E CB 1.183 30.575 29.700 -0.512 0.000 1.081 368 E HN 0.578 nan 8.360 nan 0.000 0.395 369 T N 0.924 115.238 114.554 -0.400 0.000 2.814 369 T HA 0.242 4.566 4.350 -0.042 0.000 0.284 369 T C 1.034 175.606 174.700 -0.213 0.000 0.998 369 T CA -0.493 61.458 62.100 -0.248 0.000 0.935 369 T CB 0.813 69.553 68.868 -0.214 0.000 1.167 369 T HN 0.498 nan 8.240 nan 0.000 0.545 370 R N -0.476 119.939 120.500 -0.141 0.000 2.316 370 R HA 0.232 4.547 4.340 -0.042 0.000 0.202 370 R C 0.175 176.405 176.300 -0.116 0.000 1.029 370 R CA 0.470 56.509 56.100 -0.101 0.000 1.018 370 R CB -0.400 29.877 30.300 -0.038 0.000 0.888 370 R HN 0.570 nan 8.270 nan 0.000 0.471 371 I N 2.785 123.260 120.570 -0.159 0.000 2.306 371 I HA 0.102 4.247 4.170 -0.042 0.000 0.288 371 I C -0.232 175.718 176.117 -0.278 0.000 1.036 371 I CA -0.923 60.278 61.300 -0.165 0.000 1.221 371 I CB 1.148 39.066 38.000 -0.137 0.000 1.385 371 I HN -0.214 nan 8.210 nan 0.000 0.472 372 K N 5.176 125.410 120.400 -0.276 0.000 2.473 372 K HA 0.055 4.349 4.320 -0.042 0.000 0.277 372 K C 1.087 177.299 176.600 -0.648 0.000 1.052 372 K CA 0.622 56.676 56.287 -0.387 0.000 1.114 372 K CB -0.235 32.112 32.500 -0.254 0.000 0.869 372 K HN 1.010 nan 8.250 nan 0.000 0.481 373 G N 1.074 109.538 108.800 -0.561 0.000 2.213 373 G HA2 -0.269 3.665 3.960 -0.042 0.000 0.236 373 G HA3 -0.269 3.665 3.960 -0.042 0.000 0.236 373 G C -0.339 174.382 174.900 -0.298 0.000 0.991 373 G CA 0.089 44.953 45.100 -0.392 0.000 0.629 373 G HN 0.507 nan 8.290 nan 0.000 0.517 374 L N 1.444 122.382 121.223 -0.474 0.000 2.265 374 L HA 0.880 5.195 4.340 -0.042 0.000 0.289 374 L C -0.761 175.802 176.870 -0.512 0.000 1.033 374 L CA -1.742 52.892 54.840 -0.343 0.000 0.814 374 L CB 0.297 42.212 42.059 -0.240 0.000 1.203 374 L HN 0.007 nan 8.230 nan 0.000 0.423 375 F N 3.855 123.751 119.950 -0.091 0.000 2.507 375 F HA 0.860 5.360 4.527 -0.046 0.000 0.327 375 F C 0.445 176.202 175.800 -0.071 0.000 1.068 375 F CA -0.325 57.630 58.000 -0.073 0.000 0.965 375 F CB 1.998 40.965 39.000 -0.054 0.000 1.192 375 F HN 0.694 nan 8.300 nan 0.000 0.476 376 A N 1.710 124.593 122.820 0.105 0.000 2.386 376 A HA 0.838 5.133 4.320 -0.042 0.000 0.311 376 A C -1.636 175.973 177.584 0.041 0.000 1.068 376 A CA -0.814 51.245 52.037 0.037 0.000 0.743 376 A CB 1.832 20.814 19.000 -0.030 0.000 1.258 376 A HN 0.709 nan 8.150 nan 0.000 0.429 377 V N 1.339 121.269 119.914 0.028 0.000 3.049 377 V HA 0.876 4.971 4.120 -0.042 0.000 0.309 377 V C 0.340 176.448 176.094 0.023 0.000 1.148 377 V CA 1.072 63.393 62.300 0.034 0.000 0.990 377 V CB 1.762 33.631 31.823 0.077 0.000 1.039 377 V HN 2.845 nan 8.190 nan 0.000 0.430 378 G N 3.723 112.542 108.800 0.031 0.000 2.660 378 G HA2 -0.182 3.753 3.960 -0.042 0.000 0.247 378 G HA3 -0.182 3.753 3.960 -0.042 0.000 0.247 378 G C 0.392 175.308 174.900 0.026 0.000 1.328 378 G CA 0.504 45.635 45.100 0.051 0.000 0.884 378 G HN 1.262 nan 8.290 nan 0.000 0.531 379 E N -0.736 119.474 120.200 0.015 0.000 2.338 379 E HA -0.117 4.208 4.350 -0.042 0.000 0.197 379 E C 2.442 178.965 176.600 -0.128 0.000 1.007 379 E CA 1.796 58.150 56.400 -0.077 0.000 0.849 379 E CB -0.449 29.113 29.700 -0.232 0.000 0.774 379 E HN 0.947 nan 8.360 nan 0.000 0.506 380 C N 0.401 119.646 119.300 -0.091 0.000 2.539 380 C HA 0.215 4.650 4.460 -0.042 0.000 0.271 380 C C 1.189 176.129 174.990 -0.084 0.000 1.412 380 C CA -0.206 58.753 59.018 -0.098 0.000 1.729 380 C CB -1.696 25.992 27.740 -0.087 0.000 1.739 380 C HN 0.237 nan 8.230 nan 0.000 0.570 381 S N -0.739 114.921 115.700 -0.067 0.000 2.709 381 S HA 0.669 5.114 4.470 -0.042 0.000 0.302 381 S C -0.474 174.080 174.600 -0.077 0.000 1.127 381 S CA -0.179 57.978 58.200 -0.073 0.000 0.905 381 S CB 1.545 64.705 63.200 -0.065 0.000 1.151 381 S HN 0.326 nan 8.310 nan 0.000 0.510 382 S N 0.876 116.511 115.700 -0.108 0.000 2.112 382 S HA 0.290 4.735 4.470 -0.042 0.000 0.151 382 S C 0.677 175.170 174.600 -0.178 0.000 1.723 382 S CA -0.222 57.905 58.200 -0.123 0.000 1.263 382 S CB -0.555 62.570 63.200 -0.125 0.000 1.194 382 S HN 1.074 nan 8.310 nan 0.000 0.419 383 V N 0.766 120.544 119.914 -0.226 0.000 2.667 383 V HA 0.353 4.447 4.120 -0.042 0.000 0.252 383 V C 1.498 177.455 176.094 -0.228 0.000 1.065 383 V CA 1.102 63.252 62.300 -0.250 0.000 1.083 383 V CB -1.273 30.285 31.823 -0.443 0.000 0.692 383 V HN 1.169 nan 8.190 nan 0.000 0.468 384 G N 0.404 109.055 108.800 -0.249 0.000 2.215 384 G HA2 -0.190 3.745 3.960 -0.042 0.000 0.198 384 G HA3 -0.190 3.745 3.960 -0.042 0.000 0.198 384 G C 0.111 174.867 174.900 -0.240 0.000 1.047 384 G CA 0.335 45.314 45.100 -0.202 0.000 0.747 384 G HN 0.742 nan 8.290 nan 0.000 0.495 385 L N -0.494 120.453 121.223 -0.460 0.000 2.084 385 L HA 0.297 4.612 4.340 -0.042 0.000 0.202 385 L C 2.311 178.817 176.870 -0.605 0.000 1.074 385 L CA 2.237 56.699 54.840 -0.629 0.000 0.757 385 L CB -0.471 40.983 42.059 -1.008 0.000 0.918 385 L HN 0.361 nan 8.230 nan 0.000 0.444 386 H N 0.055 118.999 119.070 -0.210 0.000 2.547 386 H HA 0.241 4.771 4.556 -0.043 0.000 0.272 386 H C 1.695 176.928 175.328 -0.158 0.000 0.989 386 H CA 0.552 56.499 56.048 -0.168 0.000 1.214 386 H CB -0.607 29.087 29.762 -0.114 0.000 1.389 386 H HN 0.502 nan 8.280 nan 0.000 0.577 387 G N 1.459 110.219 108.800 -0.067 0.000 2.699 387 G HA2 -0.431 3.504 3.960 -0.042 0.000 0.347 387 G HA3 -0.431 3.504 3.960 -0.042 0.000 0.347 387 G C 1.219 175.934 174.900 -0.309 0.000 1.225 387 G CA 1.714 46.733 45.100 -0.135 0.000 0.973 387 G HN 0.646 nan 8.290 nan 0.000 0.551 388 A N -0.011 122.564 122.820 -0.410 0.000 2.460 388 A HA 0.591 4.886 4.320 -0.042 0.000 0.258 388 A C 0.589 178.133 177.584 -0.067 0.000 1.300 388 A CA 1.177 52.855 52.037 -0.599 0.000 0.913 388 A CB -0.052 18.596 19.000 -0.588 0.000 1.031 388 A HN 1.295 nan 8.150 nan 0.000 0.512 389 N N -0.501 118.190 118.700 -0.016 0.000 5.024 389 N HA 0.034 4.749 4.740 -0.042 0.000 0.160 389 N C -0.972 174.537 175.510 -0.002 0.000 1.071 389 N CA -0.307 52.767 53.050 0.040 0.000 1.071 389 N CB 0.656 39.174 38.487 0.052 0.000 1.562 389 N HN 0.429 nan 8.380 nan 0.000 0.985 390 R N 1.927 122.388 120.500 -0.066 0.000 2.694 390 R HA 0.386 4.701 4.340 -0.042 0.000 0.268 390 R C -0.668 175.577 176.300 -0.091 0.000 1.061 390 R CA -0.197 55.786 56.100 -0.196 0.000 1.133 390 R CB 0.480 30.390 30.300 -0.649 0.000 1.020 390 R HN 0.389 nan 8.270 nan 0.000 0.475 391 L N 2.818 124.024 121.223 -0.028 0.000 2.296 391 L HA 0.353 4.668 4.340 -0.042 0.000 0.286 391 L C 0.242 177.148 176.870 0.060 0.000 1.023 391 L CA 0.230 55.089 54.840 0.032 0.000 0.812 391 L CB 1.384 43.496 42.059 0.088 0.000 1.223 391 L HN 0.847 nan 8.230 nan 0.000 0.421 392 G N 2.645 111.508 108.800 0.105 0.000 2.187 392 G HA2 0.270 4.205 3.960 -0.042 0.000 0.239 392 G HA3 0.270 4.205 3.960 -0.042 0.000 0.239 392 G C 0.779 175.810 174.900 0.217 0.000 1.200 392 G CA 0.717 45.946 45.100 0.215 0.000 0.888 392 G HN 1.570 nan 8.290 nan 0.000 0.482 393 S N 0.631 116.408 115.700 0.129 0.000 2.319 393 S HA -0.257 4.187 4.470 -0.042 0.000 0.253 393 S C 1.355 176.039 174.600 0.141 0.000 1.235 393 S CA 1.224 59.461 58.200 0.063 0.000 1.388 393 S CB -1.624 61.589 63.200 0.021 0.000 1.723 393 S HN 0.652 nan 8.310 nan 0.000 0.611 394 N N 1.320 120.122 118.700 0.170 0.000 2.446 394 N HA 0.213 4.927 4.740 -0.042 0.000 0.179 394 N C 1.599 177.260 175.510 0.251 0.000 1.054 394 N CA 1.177 54.394 53.050 0.278 0.000 0.905 394 N CB -0.074 38.553 38.487 0.232 0.000 0.973 394 N HN 0.707 nan 8.380 nan 0.000 0.448 395 S N 0.228 115.997 115.700 0.115 0.000 2.357 395 S HA 0.082 4.527 4.470 -0.042 0.000 0.221 395 S C 1.868 176.592 174.600 0.207 0.000 1.031 395 S CA 0.524 58.791 58.200 0.111 0.000 0.982 395 S CB -0.101 63.088 63.200 -0.018 0.000 0.853 395 S HN 0.211 nan 8.310 nan 0.000 0.458 396 L N 1.512 122.848 121.223 0.187 0.000 2.083 396 L HA -0.015 4.300 4.340 -0.042 0.000 0.209 396 L C 3.003 180.014 176.870 0.236 0.000 1.083 396 L CA 1.157 56.117 54.840 0.199 0.000 0.752 396 L CB -0.801 41.370 42.059 0.186 0.000 0.899 396 L HN 0.397 nan 8.230 nan 0.000 0.433 397 A N -0.118 122.861 122.820 0.265 0.000 1.917 397 A HA -0.287 4.008 4.320 -0.042 0.000 0.219 397 A C 2.302 180.152 177.584 0.444 0.000 1.182 397 A CA 2.037 54.252 52.037 0.298 0.000 0.633 397 A CB -0.568 18.657 19.000 0.376 0.000 0.819 397 A HN 0.490 nan 8.150 nan 0.000 0.448 398 E N -0.143 120.381 120.200 0.541 0.000 2.038 398 E HA -0.206 4.119 4.350 -0.042 0.000 0.195 398 E C 2.002 178.858 176.600 0.427 0.000 1.000 398 E CA 1.408 58.144 56.400 0.559 0.000 0.803 398 E CB -0.263 29.627 29.700 0.316 0.000 0.750 398 E HN 0.639 nan 8.360 nan 0.000 0.448 399 L N 0.260 121.660 121.223 0.294 0.000 1.997 399 L HA -0.258 4.057 4.340 -0.042 0.000 0.216 399 L C 2.604 179.609 176.870 0.225 0.000 1.074 399 L CA 1.333 56.309 54.840 0.226 0.000 0.763 399 L CB -0.800 41.370 42.059 0.184 0.000 0.890 399 L HN 0.159 nan 8.230 nan 0.000 0.434 400 V N -0.857 119.189 119.914 0.219 0.000 2.346 400 V HA -0.181 3.914 4.120 -0.042 0.000 0.244 400 V C 2.415 178.605 176.094 0.161 0.000 1.037 400 V CA 1.133 63.542 62.300 0.181 0.000 1.029 400 V CB 0.224 32.144 31.823 0.162 0.000 0.663 400 V HN 0.150 nan 8.190 nan 0.000 0.454 401 V N -0.676 119.341 119.914 0.173 0.000 2.295 401 V HA -0.229 3.866 4.120 -0.042 0.000 0.246 401 V C 2.038 178.204 176.094 0.120 0.000 1.049 401 V CA 2.254 64.604 62.300 0.083 0.000 1.024 401 V CB -0.602 31.232 31.823 0.017 0.000 0.648 401 V HN 0.514 nan 8.190 nan 0.000 0.447 402 F N 0.398 120.440 119.950 0.153 0.000 2.746 402 F HA 0.283 4.784 4.527 -0.043 0.000 0.297 402 F C 2.165 178.010 175.800 0.075 0.000 1.113 402 F CA 0.610 58.691 58.000 0.135 0.000 1.367 402 F CB -0.679 38.408 39.000 0.145 0.000 1.111 402 F HN 0.148 nan 8.300 nan 0.000 0.590 403 G N 0.132 109.084 108.800 0.254 0.000 2.422 403 G HA2 -0.236 3.698 3.960 -0.042 0.000 0.218 403 G HA3 -0.236 3.698 3.960 -0.042 0.000 0.218 403 G C 1.770 176.716 174.900 0.076 0.000 1.140 403 G CA 0.536 45.719 45.100 0.138 0.000 0.775 403 G HN 0.304 nan 8.290 nan 0.000 0.545 404 R N -0.263 120.285 120.500 0.079 0.000 2.153 404 R HA 0.159 4.474 4.340 -0.042 0.000 0.218 404 R C 2.223 178.523 176.300 0.000 0.000 1.072 404 R CA 0.867 56.991 56.100 0.039 0.000 0.990 404 R CB -0.280 30.054 30.300 0.057 0.000 0.889 404 R HN 0.344 nan 8.270 nan 0.000 0.452 405 L N -0.027 121.204 121.223 0.013 0.000 2.270 405 L HA 0.256 4.571 4.340 -0.042 0.000 0.210 405 L C 2.001 178.830 176.870 -0.069 0.000 1.104 405 L CA 1.494 56.319 54.840 -0.025 0.000 0.804 405 L CB -0.032 42.014 42.059 -0.021 0.000 0.937 405 L HN 0.201 nan 8.230 nan 0.000 0.450 406 A N -0.106 122.691 122.820 -0.037 0.000 1.843 406 A HA 0.095 4.390 4.320 -0.042 0.000 0.213 406 A C 2.348 179.770 177.584 -0.270 0.000 1.202 406 A CA 1.097 53.038 52.037 -0.159 0.000 0.607 406 A CB -1.650 17.328 19.000 -0.037 0.000 0.847 406 A HN 0.458 nan 8.150 nan 0.000 0.445 407 G N -0.006 108.704 108.800 -0.150 0.000 2.703 407 G HA2 -0.390 3.545 3.960 -0.042 0.000 0.222 407 G HA3 -0.390 3.545 3.960 -0.042 0.000 0.222 407 G C 1.383 176.179 174.900 -0.173 0.000 1.183 407 G CA 1.629 46.642 45.100 -0.146 0.000 0.775 407 G HN 0.662 nan 8.290 nan 0.000 0.615 408 E N -0.223 119.894 120.200 -0.139 0.000 2.006 408 E HA -0.117 4.208 4.350 -0.042 0.000 0.192 408 E C 2.844 179.328 176.600 -0.192 0.000 0.993 408 E CA 1.154 57.477 56.400 -0.127 0.000 0.808 408 E CB -0.188 29.465 29.700 -0.078 0.000 0.764 408 E HN 0.318 nan 8.360 nan 0.000 0.449 409 Q N 0.335 119.985 119.800 -0.249 0.000 2.173 409 Q HA -0.234 4.081 4.340 -0.042 0.000 0.208 409 Q C 2.188 177.930 176.000 -0.428 0.000 0.989 409 Q CA 1.525 57.162 55.803 -0.277 0.000 0.872 409 Q CB -0.540 28.027 28.738 -0.285 0.000 0.909 409 Q HN 0.299 nan 8.270 nan 0.000 0.420 410 A N 0.774 123.127 122.820 -0.778 0.000 1.851 410 A HA -0.208 4.087 4.320 -0.042 0.000 0.216 410 A C 2.411 179.857 177.584 -0.229 0.000 1.195 410 A CA 2.212 53.839 52.037 -0.684 0.000 0.622 410 A CB -1.212 17.483 19.000 -0.510 0.000 0.831 410 A HN 0.391 nan 8.150 nan 0.000 0.444 411 T N -0.295 114.149 114.554 -0.184 0.000 2.592 411 T HA -0.270 4.055 4.350 -0.042 0.000 0.267 411 T C 1.901 176.578 174.700 -0.038 0.000 1.060 411 T CA 2.339 64.389 62.100 -0.083 0.000 1.167 411 T CB -0.421 68.406 68.868 -0.068 0.000 0.863 411 T HN 0.794 nan 8.240 nan 0.000 0.431 412 E N 0.801 120.976 120.200 -0.043 0.000 2.049 412 E HA -0.253 4.071 4.350 -0.042 0.000 0.198 412 E C 2.243 178.863 176.600 0.034 0.000 1.007 412 E CA 1.717 58.114 56.400 -0.005 0.000 0.809 412 E CB -0.275 29.421 29.700 -0.006 0.000 0.749 412 E HN 0.260 nan 8.360 nan 0.000 0.450 413 R N 0.443 120.982 120.500 0.065 0.000 2.096 413 R HA -0.102 4.213 4.340 -0.042 0.000 0.240 413 R C 2.263 178.632 176.300 0.114 0.000 1.139 413 R CA 1.922 58.095 56.100 0.122 0.000 0.952 413 R CB -1.013 29.431 30.300 0.241 0.000 0.854 413 R HN 0.344 nan 8.270 nan 0.000 0.436 414 A N -0.506 122.372 122.820 0.095 0.000 2.186 414 A HA -0.007 4.288 4.320 -0.042 0.000 0.219 414 A C 1.864 179.485 177.584 0.061 0.000 1.159 414 A CA 1.564 53.652 52.037 0.087 0.000 0.680 414 A CB -0.592 18.439 19.000 0.052 0.000 0.787 414 A HN 0.457 nan 8.150 nan 0.000 0.467 415 A N -2.207 120.642 122.820 0.048 0.000 2.423 415 A HA 0.405 4.700 4.320 -0.042 0.000 0.246 415 A C 1.342 178.948 177.584 0.038 0.000 1.278 415 A CA 0.959 53.017 52.037 0.034 0.000 0.903 415 A CB -0.094 18.919 19.000 0.022 0.000 0.997 415 A HN 0.228 nan 8.150 nan 0.000 0.510 416 T N -1.743 112.845 114.554 0.056 0.000 3.041 416 T HA 0.302 4.626 4.350 -0.042 0.000 0.276 416 T C 1.872 176.607 174.700 0.059 0.000 0.948 416 T CA 0.614 62.745 62.100 0.053 0.000 0.885 416 T CB 0.249 69.153 68.868 0.059 0.000 1.175 416 T HN 0.448 nan 8.240 nan 0.000 0.529 417 A N 1.291 124.159 122.820 0.080 0.000 1.986 417 A HA 0.413 4.708 4.320 -0.042 0.000 0.220 417 A C 1.524 179.083 177.584 -0.042 0.000 1.171 417 A CA 1.400 53.481 52.037 0.074 0.000 0.640 417 A CB -1.185 17.833 19.000 0.029 0.000 0.811 417 A HN 1.044 nan 8.150 nan 0.000 0.451 418 G N -1.064 107.715 108.800 -0.035 0.000 2.785 418 G HA2 -0.144 3.791 3.960 -0.042 0.000 0.685 418 G HA3 -0.144 3.791 3.960 -0.042 0.000 0.685 418 G C -0.702 174.142 174.900 -0.094 0.000 1.480 418 G CA -0.226 44.846 45.100 -0.047 0.000 0.915 418 G HN 0.679 nan 8.290 nan 0.000 0.576 419 N N 0.715 119.369 118.700 -0.076 0.000 2.514 419 N HA 0.539 5.254 4.740 -0.042 0.000 0.277 419 N C 0.908 176.357 175.510 -0.101 0.000 1.126 419 N CA 0.451 53.448 53.050 -0.090 0.000 0.978 419 N CB 1.471 39.925 38.487 -0.056 0.000 1.106 419 N HN 1.023 nan 8.380 nan 0.000 0.461 420 G N 0.196 108.921 108.800 -0.126 0.000 2.531 420 G HA2 0.067 4.002 3.960 -0.042 0.000 0.281 420 G HA3 0.067 4.002 3.960 -0.042 0.000 0.281 420 G C -0.107 174.754 174.900 -0.064 0.000 1.382 420 G CA -0.725 44.310 45.100 -0.108 0.000 1.045 420 G HN 0.666 nan 8.290 nan 0.000 0.533 421 N N 0.220 118.892 118.700 -0.047 0.000 2.448 421 N HA 0.012 4.727 4.740 -0.042 0.000 0.250 421 N C 0.822 176.317 175.510 -0.026 0.000 1.136 421 N CA -0.353 52.679 53.050 -0.031 0.000 0.953 421 N CB 0.513 38.989 38.487 -0.020 0.000 1.251 421 N HN 0.357 nan 8.380 nan 0.000 0.502 422 E N 3.193 123.377 120.200 -0.026 0.000 2.331 422 E HA -0.171 4.154 4.350 -0.042 0.000 0.199 422 E C 1.361 177.952 176.600 -0.014 0.000 1.008 422 E CA 0.630 57.017 56.400 -0.021 0.000 0.843 422 E CB 0.069 29.757 29.700 -0.020 0.000 0.761 422 E HN 0.775 nan 8.360 nan 0.000 0.507 423 A N 0.798 123.611 122.820 -0.012 0.000 1.854 423 A HA 0.032 4.326 4.320 -0.042 0.000 0.214 423 A C 2.440 180.021 177.584 -0.005 0.000 1.192 423 A CA 1.742 53.775 52.037 -0.008 0.000 0.611 423 A CB -0.806 18.190 19.000 -0.007 0.000 0.832 423 A HN 0.290 nan 8.150 nan 0.000 0.442 424 A N 0.231 123.048 122.820 -0.005 0.000 1.859 424 A HA -0.179 4.116 4.320 -0.042 0.000 0.217 424 A C 2.101 179.686 177.584 0.002 0.000 1.198 424 A CA 1.847 53.884 52.037 -0.001 0.000 0.629 424 A CB -0.871 18.129 19.000 -0.001 0.000 0.830 424 A HN 0.491 nan 8.150 nan 0.000 0.446 425 I N -0.552 120.017 120.570 -0.001 0.000 2.087 425 I HA -0.328 3.817 4.170 -0.042 0.000 0.240 425 I C 2.562 178.681 176.117 0.003 0.000 1.054 425 I CA 2.072 63.372 61.300 0.000 0.000 1.311 425 I CB -0.474 37.520 38.000 -0.010 0.000 1.024 425 I HN 0.477 nan 8.210 nan 0.000 0.402 426 E N 1.399 121.599 120.200 0.001 0.000 2.086 426 E HA -0.279 4.046 4.350 -0.042 0.000 0.200 426 E C 2.031 178.636 176.600 0.008 0.000 1.012 426 E CA 2.091 58.493 56.400 0.004 0.000 0.812 426 E CB -0.376 29.325 29.700 0.002 0.000 0.743 426 E HN 0.470 nan 8.360 nan 0.000 0.453 427 A N -0.066 122.758 122.820 0.007 0.000 2.121 427 A HA -0.150 4.145 4.320 -0.042 0.000 0.218 427 A C 2.144 179.736 177.584 0.014 0.000 1.154 427 A CA 1.470 53.513 52.037 0.009 0.000 0.679 427 A CB -0.417 18.587 19.000 0.006 0.000 0.795 427 A HN 0.406 nan 8.150 nan 0.000 0.458 428 Q N -0.947 118.863 119.800 0.017 0.000 2.089 428 Q HA 0.050 4.364 4.340 -0.042 0.000 0.195 428 Q C 2.348 178.365 176.000 0.028 0.000 0.963 428 Q CA 0.880 56.698 55.803 0.026 0.000 0.834 428 Q CB -0.218 28.540 28.738 0.033 0.000 0.906 428 Q HN 0.613 nan 8.270 nan 0.000 0.452 429 A N 1.083 123.916 122.820 0.021 0.000 1.948 429 A HA -0.230 4.065 4.320 -0.042 0.000 0.220 429 A C 2.236 179.832 177.584 0.021 0.000 1.177 429 A CA 1.747 53.797 52.037 0.020 0.000 0.636 429 A CB -0.935 18.073 19.000 0.013 0.000 0.815 429 A HN 0.510 nan 8.150 nan 0.000 0.449 430 A N -0.535 122.295 122.820 0.018 0.000 1.884 430 A HA -0.047 4.248 4.320 -0.042 0.000 0.219 430 A C 2.452 180.047 177.584 0.018 0.000 1.197 430 A CA 2.337 54.384 52.037 0.016 0.000 0.637 430 A CB -1.495 17.513 19.000 0.013 0.000 0.827 430 A HN 0.870 nan 8.150 nan 0.000 0.450 431 G N -1.091 107.721 108.800 0.020 0.000 2.421 431 G HA2 0.001 3.935 3.960 -0.042 0.000 0.217 431 G HA3 0.001 3.935 3.960 -0.042 0.000 0.217 431 G C 1.444 176.360 174.900 0.026 0.000 1.143 431 G CA 0.980 46.093 45.100 0.021 0.000 0.784 431 G HN 0.346 nan 8.290 nan 0.000 0.541 432 V N 0.633 120.567 119.914 0.033 0.000 2.370 432 V HA -0.281 3.814 4.120 -0.042 0.000 0.252 432 V C 2.555 178.668 176.094 0.031 0.000 1.068 432 V CA 2.468 64.791 62.300 0.038 0.000 1.061 432 V CB -0.364 31.483 31.823 0.040 0.000 0.656 432 V HN 0.585 nan 8.190 nan 0.000 0.455 433 E N -0.494 119.721 120.200 0.025 0.000 2.008 433 E HA -0.260 4.065 4.350 -0.042 0.000 0.191 433 E C 2.308 178.917 176.600 0.015 0.000 0.986 433 E CA 1.070 57.482 56.400 0.020 0.000 0.807 433 E CB -0.161 29.550 29.700 0.019 0.000 0.766 433 E HN 0.466 nan 8.360 nan 0.000 0.450 434 Q N 1.130 120.938 119.800 0.013 0.000 2.197 434 Q HA -0.248 4.067 4.340 -0.042 0.000 0.211 434 Q C 2.000 178.006 176.000 0.010 0.000 0.993 434 Q CA 2.084 57.893 55.803 0.010 0.000 0.883 434 Q CB -0.257 28.486 28.738 0.010 0.000 0.916 434 Q HN 0.167 nan 8.270 nan 0.000 0.418 435 R N -0.744 119.765 120.500 0.016 0.000 2.062 435 R HA -0.043 4.272 4.340 -0.042 0.000 0.229 435 R C 2.403 178.713 176.300 0.015 0.000 1.128 435 R CA 1.198 57.309 56.100 0.018 0.000 0.960 435 R CB -0.457 29.858 30.300 0.025 0.000 0.855 435 R HN 0.460 nan 8.270 nan 0.000 0.432 436 L N 1.119 122.352 121.223 0.016 0.000 2.043 436 L HA -0.238 4.077 4.340 -0.042 0.000 0.212 436 L C 2.228 179.093 176.870 -0.008 0.000 1.075 436 L CA 1.966 56.809 54.840 0.006 0.000 0.752 436 L CB -0.338 41.726 42.059 0.008 0.000 0.891 436 L HN 0.107 nan 8.230 nan 0.000 0.432 437 K N 0.604 121.001 120.400 -0.005 0.000 2.063 437 K HA -0.220 4.075 4.320 -0.042 0.000 0.208 437 K C 1.640 178.231 176.600 -0.015 0.000 1.048 437 K CA 2.190 58.469 56.287 -0.013 0.000 0.928 437 K CB -0.495 32.000 32.500 -0.008 0.000 0.713 437 K HN 0.533 nan 8.250 nan 0.000 0.442 438 D N 0.380 120.776 120.400 -0.007 0.000 2.311 438 D HA -0.159 4.456 4.640 -0.042 0.000 0.212 438 D C 1.714 178.006 176.300 -0.014 0.000 0.972 438 D CA 0.602 54.598 54.000 -0.007 0.000 0.887 438 D CB -0.097 40.704 40.800 0.002 0.000 0.915 438 D HN 0.173 nan 8.370 nan 0.000 0.497 439 L N 1.294 122.506 121.223 -0.017 0.000 1.993 439 L HA -0.138 4.177 4.340 -0.042 0.000 0.206 439 L C 2.469 179.301 176.870 -0.064 0.000 1.074 439 L CA 1.216 56.034 54.840 -0.037 0.000 0.746 439 L CB -0.939 41.101 42.059 -0.032 0.000 0.896 439 L HN -0.075 nan 8.230 nan 0.000 0.435 440 V N 0.396 120.273 119.914 -0.063 0.000 2.233 440 V HA -0.385 3.710 4.120 -0.042 0.000 0.252 440 V C 2.084 178.142 176.094 -0.060 0.000 1.063 440 V CA 2.386 64.644 62.300 -0.070 0.000 1.032 440 V CB -1.752 30.034 31.823 -0.062 0.000 0.645 440 V HN 0.612 nan 8.190 nan 0.000 0.446 441 N N 0.249 118.922 118.700 -0.045 0.000 2.573 441 N HA -0.120 4.595 4.740 -0.042 0.000 0.187 441 N C 0.963 176.447 175.510 -0.043 0.000 1.107 441 N CA 0.247 53.273 53.050 -0.039 0.000 0.918 441 N CB -0.239 38.232 38.487 -0.027 0.000 0.966 441 N HN 0.643 nan 8.380 nan 0.000 0.448 442 Q N 2.008 121.776 119.800 -0.054 0.000 2.549 442 Q HA -0.104 4.211 4.340 -0.042 0.000 0.347 442 Q C -0.759 175.210 176.000 -0.053 0.000 1.081 442 Q CA 0.661 56.430 55.803 -0.056 0.000 1.093 442 Q CB 0.297 28.984 28.738 -0.084 0.000 1.067 442 Q HN 0.303 nan 8.270 nan 0.000 0.398 443 D N 2.076 122.453 120.400 -0.039 0.000 2.278 443 D HA 0.556 5.171 4.640 -0.042 0.000 0.245 443 D C 0.470 176.751 176.300 -0.032 0.000 1.052 443 D CA -0.366 53.614 54.000 -0.033 0.000 0.834 443 D CB 1.642 42.428 40.800 -0.024 0.000 1.194 443 D HN 0.508 nan 8.370 nan 0.000 0.481 444 G N 0.595 109.376 108.800 -0.031 0.000 3.845 444 G HA2 0.322 4.256 3.960 -0.042 0.000 0.198 444 G HA3 0.322 4.256 3.960 -0.042 0.000 0.198 444 G C 0.739 175.623 174.900 -0.027 0.000 0.890 444 G CA 0.357 45.440 45.100 -0.029 0.000 0.885 444 G HN 1.468 nan 8.290 nan 0.000 0.407 445 G N 0.548 109.329 108.800 -0.031 0.000 2.417 445 G HA2 -0.011 3.923 3.960 -0.042 0.000 0.291 445 G HA3 -0.011 3.923 3.960 -0.042 0.000 0.291 445 G C -0.488 174.403 174.900 -0.016 0.000 1.094 445 G CA 0.539 45.626 45.100 -0.021 0.000 1.146 445 G HN 0.567 nan 8.290 nan 0.000 0.519 446 E N 0.104 120.292 120.200 -0.020 0.000 2.176 446 E HA 0.243 4.567 4.350 -0.042 0.000 0.267 446 E C 0.087 176.697 176.600 0.017 0.000 0.893 446 E CA -1.135 55.261 56.400 -0.007 0.000 0.761 446 E CB 1.174 30.864 29.700 -0.015 0.000 1.133 446 E HN 0.292 nan 8.360 nan 0.000 0.409 447 N N 4.512 123.222 118.700 0.017 0.000 2.429 447 N HA -0.076 4.638 4.740 -0.042 0.000 0.271 447 N C 1.427 176.997 175.510 0.099 0.000 1.272 447 N CA -0.059 53.017 53.050 0.044 0.000 0.921 447 N CB 0.247 38.716 38.487 -0.030 0.000 1.128 447 N HN 0.568 nan 8.380 nan 0.000 0.481 448 W N 4.384 125.643 121.300 -0.067 0.000 2.262 448 W HA -0.384 4.252 4.660 -0.040 0.000 0.331 448 W C 1.240 177.761 176.519 0.003 0.000 1.315 448 W CA 1.585 58.906 57.345 -0.040 0.000 1.302 448 W CB -1.800 27.651 29.460 -0.015 0.000 1.128 448 W HN 0.576 nan 8.180 nan 0.000 0.482 449 A N 1.608 124.050 122.820 -0.629 0.000 1.971 449 A HA -0.314 3.981 4.320 -0.042 0.000 0.222 449 A C 2.035 179.396 177.584 -0.372 0.000 1.182 449 A CA 3.314 54.821 52.037 -0.884 0.000 0.649 449 A CB -0.864 17.652 19.000 -0.807 0.000 0.818 449 A HN 0.268 nan 8.150 nan 0.000 0.458 450 K N -0.029 120.257 120.400 -0.189 0.000 2.062 450 K HA 0.053 4.347 4.320 -0.042 0.000 0.205 450 K C 1.731 178.296 176.600 -0.058 0.000 1.051 450 K CA 1.227 57.450 56.287 -0.108 0.000 0.941 450 K CB -0.489 31.973 32.500 -0.064 0.000 0.719 450 K HN 0.583 nan 8.250 nan 0.000 0.440 451 I N 0.492 121.063 120.570 0.001 0.000 2.091 451 I HA -0.360 3.785 4.170 -0.042 0.000 0.239 451 I C 2.556 178.698 176.117 0.042 0.000 1.061 451 I CA 1.545 62.883 61.300 0.063 0.000 1.317 451 I CB -0.535 37.565 38.000 0.168 0.000 1.031 451 I HN 0.267 nan 8.210 nan 0.000 0.401 452 R N 1.315 121.844 120.500 0.049 0.000 2.112 452 R HA -0.230 4.085 4.340 -0.042 0.000 0.242 452 R C 1.870 178.124 176.300 -0.077 0.000 1.137 452 R CA 2.473 58.577 56.100 0.006 0.000 0.944 452 R CB -0.398 29.893 30.300 -0.014 0.000 0.857 452 R HN 0.448 nan 8.270 nan 0.000 0.435 453 D N 0.104 120.429 120.400 -0.125 0.000 2.144 453 D HA -0.150 4.464 4.640 -0.042 0.000 0.199 453 D C 1.808 178.050 176.300 -0.097 0.000 0.984 453 D CA 1.187 55.110 54.000 -0.127 0.000 0.834 453 D CB -0.168 40.556 40.800 -0.126 0.000 0.955 453 D HN 0.488 nan 8.370 nan 0.000 0.465 454 E N 0.464 120.622 120.200 -0.069 0.000 2.072 454 E HA -0.127 4.198 4.350 -0.042 0.000 0.191 454 E C 2.143 178.708 176.600 -0.058 0.000 0.985 454 E CA 0.457 56.826 56.400 -0.052 0.000 0.801 454 E CB -0.073 29.609 29.700 -0.029 0.000 0.750 454 E HN 0.218 nan 8.360 nan 0.000 0.452 455 M N 0.505 120.074 119.600 -0.051 0.000 2.126 455 M HA -0.146 4.309 4.480 -0.042 0.000 0.259 455 M C 2.321 178.549 176.300 -0.119 0.000 1.073 455 M CA 2.406 57.663 55.300 -0.072 0.000 1.103 455 M CB -0.692 31.873 32.600 -0.058 0.000 1.284 455 M HN 0.155 nan 8.290 nan 0.000 0.420 456 G N 0.851 109.574 108.800 -0.128 0.000 2.596 456 G HA2 -0.316 3.619 3.960 -0.042 0.000 0.223 456 G HA3 -0.316 3.619 3.960 -0.042 0.000 0.223 456 G C 1.484 176.284 174.900 -0.166 0.000 1.120 456 G CA 1.566 46.567 45.100 -0.164 0.000 0.752 456 G HN 0.573 nan 8.290 nan 0.000 0.596 457 L N 0.085 121.227 121.223 -0.134 0.000 2.068 457 L HA 0.227 4.542 4.340 -0.042 0.000 0.204 457 L C 3.281 180.110 176.870 -0.069 0.000 1.076 457 L CA 1.344 56.122 54.840 -0.103 0.000 0.753 457 L CB -0.401 41.605 42.059 -0.089 0.000 0.910 457 L HN 0.274 nan 8.230 nan 0.000 0.439 458 A N 0.044 122.818 122.820 -0.076 0.000 1.954 458 A HA -0.324 3.971 4.320 -0.042 0.000 0.222 458 A C 2.234 179.757 177.584 -0.101 0.000 1.199 458 A CA 2.425 54.419 52.037 -0.072 0.000 0.657 458 A CB -0.603 18.348 19.000 -0.081 0.000 0.823 458 A HN 0.495 nan 8.150 nan 0.000 0.463 459 M N -1.508 117.976 119.600 -0.194 0.000 2.099 459 M HA -0.100 4.355 4.480 -0.042 0.000 0.262 459 M C 2.048 178.230 176.300 -0.196 0.000 1.067 459 M CA 1.983 57.066 55.300 -0.362 0.000 1.124 459 M CB -1.241 30.924 32.600 -0.726 0.000 1.353 459 M HN 0.580 nan 8.290 nan 0.000 0.410 460 E N 0.574 120.756 120.200 -0.030 0.000 2.110 460 E HA -0.194 4.131 4.350 -0.042 0.000 0.193 460 E C 1.874 178.585 176.600 0.186 0.000 0.988 460 E CA 1.692 58.242 56.400 0.248 0.000 0.804 460 E CB -0.061 29.747 29.700 0.179 0.000 0.745 460 E HN 0.587 nan 8.360 nan 0.000 0.458 461 E N -1.227 119.027 120.200 0.090 0.000 2.030 461 E HA -0.039 4.285 4.350 -0.042 0.000 0.189 461 E C 1.827 178.475 176.600 0.079 0.000 0.974 461 E CA 1.005 57.454 56.400 0.081 0.000 0.807 461 E CB -0.434 29.296 29.700 0.051 0.000 0.771 461 E HN 0.271 nan 8.360 nan 0.000 0.451 462 G N -0.356 108.470 108.800 0.044 0.000 2.985 462 G HA2 -0.008 3.927 3.960 -0.042 0.000 0.209 462 G HA3 -0.008 3.927 3.960 -0.042 0.000 0.209 462 G C 0.405 175.321 174.900 0.026 0.000 1.165 462 G CA 0.088 45.206 45.100 0.029 0.000 0.776 462 G HN 0.288 nan 8.290 nan 0.000 0.541 463 C N 1.127 120.466 119.300 0.065 0.000 3.290 463 C HA 0.663 5.097 4.460 -0.042 0.000 0.206 463 C C 1.254 176.396 174.990 0.253 0.000 1.639 463 C CA -0.671 58.408 59.018 0.103 0.000 1.408 463 C CB -0.386 27.403 27.740 0.082 0.000 2.197 463 C HN 0.419 nan 8.230 nan 0.000 0.508 464 G N 0.258 109.154 108.800 0.161 0.000 3.234 464 G HA2 0.458 4.392 3.960 -0.042 0.000 0.159 464 G HA3 0.458 4.392 3.960 -0.042 0.000 0.159 464 G C 1.029 175.818 174.900 -0.185 0.000 1.175 464 G CA -0.278 44.919 45.100 0.162 0.000 0.900 464 G HN 0.121 nan 8.290 nan 0.000 0.621 465 I N -0.566 119.644 120.570 -0.600 0.000 2.069 465 I HA -0.113 4.031 4.170 -0.042 0.000 0.237 465 I C 0.670 176.410 176.117 -0.629 0.000 1.053 465 I CA 1.523 62.390 61.300 -0.722 0.000 1.311 465 I CB -0.517 36.938 38.000 -0.909 0.000 1.030 465 I HN 0.148 nan 8.210 nan 0.000 0.398 466 Y N 1.702 121.630 120.300 -0.621 0.000 2.328 466 Y HA 0.406 4.931 4.550 -0.042 0.000 0.337 466 Y C 0.302 175.963 175.900 -0.398 0.000 1.008 466 Y CA -0.841 56.864 58.100 -0.659 0.000 1.129 466 Y CB 1.059 38.757 38.460 -1.271 0.000 1.185 466 Y HN 0.048 nan 8.280 nan 0.000 0.476 467 R N 1.651 122.084 120.500 -0.112 0.000 2.750 467 R HA 0.579 4.894 4.340 -0.042 0.000 0.281 467 R C -0.947 175.288 176.300 -0.108 0.000 0.972 467 R CA -0.948 55.076 56.100 -0.126 0.000 0.912 467 R CB 2.141 32.313 30.300 -0.214 0.000 1.187 467 R HN 0.669 nan 8.270 nan 0.000 0.464 468 T N -1.879 112.640 114.554 -0.058 0.000 2.909 468 T HA 0.353 4.678 4.350 -0.042 0.000 0.299 468 T C -2.195 172.490 174.700 -0.025 0.000 1.073 468 T CA -2.036 60.043 62.100 -0.035 0.000 0.999 468 T CB 2.339 71.209 68.868 0.004 0.000 1.098 468 T HN 0.201 nan 8.240 nan 0.000 0.477 469 P HA -0.152 nan 4.420 nan 0.000 0.215 469 P C 1.282 178.580 177.300 -0.003 0.000 1.157 469 P CA 1.343 64.436 63.100 -0.011 0.000 0.868 469 P CB 0.137 31.834 31.700 -0.005 0.000 0.788 470 E N -0.262 119.941 120.200 0.005 0.000 2.118 470 E HA -0.161 4.163 4.350 -0.042 0.000 0.195 470 E C 2.047 178.653 176.600 0.009 0.000 0.992 470 E CA 0.911 57.318 56.400 0.011 0.000 0.804 470 E CB -0.441 29.270 29.700 0.020 0.000 0.741 470 E HN 0.181 nan 8.360 nan 0.000 0.458 471 L N -0.086 121.144 121.223 0.012 0.000 2.127 471 L HA -0.041 4.273 4.340 -0.042 0.000 0.203 471 L C 2.672 179.539 176.870 -0.005 0.000 1.080 471 L CA 0.588 55.437 54.840 0.014 0.000 0.768 471 L CB -0.206 41.876 42.059 0.039 0.000 0.924 471 L HN 0.296 nan 8.230 nan 0.000 0.444 472 M N -0.687 118.903 119.600 -0.016 0.000 2.202 472 M HA -0.260 4.195 4.480 -0.042 0.000 0.262 472 M C 2.169 178.438 176.300 -0.052 0.000 1.063 472 M CA 1.555 56.834 55.300 -0.035 0.000 1.097 472 M CB -0.295 32.285 32.600 -0.034 0.000 1.382 472 M HN 0.179 nan 8.290 nan 0.000 0.413 473 Q N 0.973 120.751 119.800 -0.036 0.000 2.224 473 Q HA -0.130 4.184 4.340 -0.042 0.000 0.203 473 Q C 1.736 177.713 176.000 -0.038 0.000 0.970 473 Q CA 1.637 57.417 55.803 -0.039 0.000 0.865 473 Q CB -0.116 28.613 28.738 -0.014 0.000 0.922 473 Q HN 0.389 nan 8.270 nan 0.000 0.445 474 K N -1.281 119.103 120.400 -0.026 0.000 2.057 474 K HA -0.083 4.212 4.320 -0.042 0.000 0.206 474 K C 1.748 178.326 176.600 -0.038 0.000 1.050 474 K CA 1.737 58.011 56.287 -0.021 0.000 0.935 474 K CB -0.094 32.403 32.500 -0.006 0.000 0.715 474 K HN 0.219 nan 8.250 nan 0.000 0.439 475 T N 1.381 115.904 114.554 -0.052 0.000 2.896 475 T HA 0.014 4.339 4.350 -0.042 0.000 0.263 475 T C 1.752 176.394 174.700 -0.098 0.000 1.050 475 T CA 0.920 62.978 62.100 -0.071 0.000 1.140 475 T CB -0.031 68.795 68.868 -0.070 0.000 0.877 475 T HN 0.129 nan 8.240 nan 0.000 0.457 476 I N 1.829 122.319 120.570 -0.133 0.000 2.099 476 I HA -0.195 3.949 4.170 -0.042 0.000 0.239 476 I C 2.250 178.312 176.117 -0.093 0.000 1.066 476 I CA 1.519 62.709 61.300 -0.184 0.000 1.324 476 I CB -0.696 37.133 38.000 -0.286 0.000 1.037 476 I HN 0.179 nan 8.210 nan 0.000 0.401 477 D N 0.851 121.214 120.400 -0.062 0.000 2.190 477 D HA -0.213 4.401 4.640 -0.042 0.000 0.200 477 D C 2.007 178.294 176.300 -0.022 0.000 0.992 477 D CA 1.342 55.325 54.000 -0.028 0.000 0.854 477 D CB -0.160 40.630 40.800 -0.017 0.000 0.936 477 D HN 0.186 nan 8.370 nan 0.000 0.462 478 K N 0.770 121.152 120.400 -0.031 0.000 1.973 478 K HA -0.017 4.277 4.320 -0.042 0.000 0.210 478 K C 2.237 178.823 176.600 -0.023 0.000 1.045 478 K CA 0.710 56.982 56.287 -0.025 0.000 0.937 478 K CB -0.682 31.797 32.500 -0.034 0.000 0.721 478 K HN 0.052 nan 8.250 nan 0.000 0.438 479 L N 0.399 121.599 121.223 -0.038 0.000 2.064 479 L HA -0.300 4.015 4.340 -0.042 0.000 0.216 479 L C 2.436 179.299 176.870 -0.012 0.000 1.077 479 L CA 1.587 56.406 54.840 -0.034 0.000 0.766 479 L CB -0.779 41.248 42.059 -0.053 0.000 0.890 479 L HN 0.350 nan 8.230 nan 0.000 0.435 480 A N -0.476 122.340 122.820 -0.006 0.000 1.940 480 A HA -0.273 4.021 4.320 -0.042 0.000 0.219 480 A C 2.316 179.911 177.584 0.019 0.000 1.176 480 A CA 2.064 54.109 52.037 0.015 0.000 0.631 480 A CB -0.487 18.524 19.000 0.019 0.000 0.814 480 A HN 0.554 nan 8.150 nan 0.000 0.446 481 E N -0.151 120.057 120.200 0.015 0.000 2.051 481 E HA -0.097 4.227 4.350 -0.042 0.000 0.189 481 E C 1.991 178.613 176.600 0.037 0.000 0.979 481 E CA 0.729 57.143 56.400 0.023 0.000 0.803 481 E CB -0.200 29.509 29.700 0.015 0.000 0.761 481 E HN 0.612 nan 8.360 nan 0.000 0.451 482 L N 0.951 122.194 121.223 0.033 0.000 1.989 482 L HA -0.257 4.058 4.340 -0.042 0.000 0.211 482 L C 2.871 179.794 176.870 0.088 0.000 1.071 482 L CA 1.284 56.160 54.840 0.060 0.000 0.749 482 L CB -0.782 41.300 42.059 0.038 0.000 0.890 482 L HN 0.235 nan 8.230 nan 0.000 0.431 483 Q N -0.204 119.621 119.800 0.041 0.000 2.197 483 Q HA -0.300 4.015 4.340 -0.042 0.000 0.211 483 Q C 2.090 178.142 176.000 0.086 0.000 0.993 483 Q CA 2.041 57.862 55.803 0.029 0.000 0.883 483 Q CB -0.273 28.466 28.738 0.001 0.000 0.916 483 Q HN 0.445 nan 8.270 nan 0.000 0.418 484 E N 0.570 120.816 120.200 0.077 0.000 2.033 484 E HA -0.078 4.246 4.350 -0.042 0.000 0.189 484 E C 1.854 178.515 176.600 0.103 0.000 0.979 484 E CA 0.961 57.407 56.400 0.076 0.000 0.802 484 E CB -0.211 29.519 29.700 0.050 0.000 0.763 484 E HN 0.168 nan 8.360 nan 0.000 0.449 485 R N -0.927 119.635 120.500 0.102 0.000 2.200 485 R HA -0.123 4.192 4.340 -0.042 0.000 0.234 485 R C 1.979 178.366 176.300 0.146 0.000 1.127 485 R CA 1.020 57.180 56.100 0.099 0.000 0.989 485 R CB -0.401 29.947 30.300 0.080 0.000 0.869 485 R HN 0.258 nan 8.270 nan 0.000 0.459 486 F N 0.884 120.844 119.950 0.016 0.000 2.502 486 F HA -0.027 4.474 4.527 -0.043 0.000 0.298 486 F C 1.667 177.472 175.800 0.008 0.000 1.111 486 F CA 0.997 59.008 58.000 0.018 0.000 1.445 486 F CB 0.229 39.238 39.000 0.015 0.000 1.081 486 F HN -0.185 nan 8.300 nan 0.000 0.558 487 K N 0.199 120.719 120.400 0.200 0.000 2.486 487 K HA 0.014 4.309 4.320 -0.042 0.000 0.194 487 K C 0.866 177.467 176.600 0.001 0.000 1.033 487 K CA 0.371 56.726 56.287 0.113 0.000 1.004 487 K CB 0.057 32.628 32.500 0.119 0.000 0.798 487 K HN 0.219 nan 8.250 nan 0.000 0.495 488 R N 0.823 121.307 120.500 -0.025 0.000 2.767 488 R HA 0.095 4.410 4.340 -0.042 0.000 0.377 488 R C -0.835 175.414 176.300 -0.085 0.000 1.151 488 R CA -0.139 55.936 56.100 -0.042 0.000 1.046 488 R CB 1.168 31.464 30.300 -0.007 0.000 1.404 488 R HN -0.098 nan 8.270 nan 0.000 0.580 489 V N -0.911 118.898 119.914 -0.174 0.000 2.588 489 V HA 0.548 4.643 4.120 -0.042 0.000 0.304 489 V C -0.828 175.163 176.094 -0.172 0.000 1.042 489 V CA -0.961 61.239 62.300 -0.168 0.000 0.877 489 V CB 1.800 33.472 31.823 -0.253 0.000 0.996 489 V HN 0.209 nan 8.190 nan 0.000 0.425 490 R N 5.745 126.184 120.500 -0.102 0.000 2.540 490 R HA 0.600 4.915 4.340 -0.042 0.000 0.287 490 R C -1.272 174.980 176.300 -0.080 0.000 0.980 490 R CA -0.792 55.254 56.100 -0.089 0.000 0.966 490 R CB 1.606 31.871 30.300 -0.058 0.000 1.106 490 R HN 0.870 nan 8.270 nan 0.000 0.480 491 I N 4.156 124.670 120.570 -0.093 0.000 2.359 491 I HA 0.093 4.238 4.170 -0.042 0.000 0.284 491 I C 1.186 177.259 176.117 -0.073 0.000 1.018 491 I CA -0.386 60.853 61.300 -0.101 0.000 1.173 491 I CB 2.010 39.921 38.000 -0.149 0.000 1.326 491 I HN 0.750 nan 8.210 nan 0.000 0.462 492 T N 2.681 117.210 114.554 -0.043 0.000 2.665 492 T HA -0.173 4.152 4.350 -0.042 0.000 0.268 492 T C 0.738 175.413 174.700 -0.042 0.000 1.035 492 T CA 1.336 63.417 62.100 -0.031 0.000 1.151 492 T CB -0.208 68.657 68.868 -0.006 0.000 0.862 492 T HN 0.494 nan 8.240 nan 0.000 0.438 493 D N 1.696 122.062 120.400 -0.057 0.000 2.342 493 D HA 0.083 4.697 4.640 -0.042 0.000 0.260 493 D C 1.112 177.371 176.300 -0.068 0.000 1.278 493 D CA 0.140 54.104 54.000 -0.060 0.000 0.910 493 D CB 0.904 41.655 40.800 -0.081 0.000 1.079 493 D HN 0.346 nan 8.370 nan 0.000 0.496 494 T N -0.354 114.170 114.554 -0.051 0.000 3.122 494 T HA 0.065 4.390 4.350 -0.042 0.000 0.250 494 T C 0.858 175.532 174.700 -0.044 0.000 1.067 494 T CA -0.315 61.755 62.100 -0.050 0.000 0.966 494 T CB -0.195 68.651 68.868 -0.037 0.000 1.002 494 T HN 0.241 nan 8.240 nan 0.000 0.542 495 S N 1.610 117.284 115.700 -0.043 0.000 2.573 495 S HA 0.238 4.682 4.470 -0.042 0.000 0.277 495 S C 0.994 175.571 174.600 -0.038 0.000 1.346 495 S CA -0.086 58.095 58.200 -0.032 0.000 1.034 495 S CB 0.935 64.121 63.200 -0.024 0.000 0.879 495 S HN 0.527 nan 8.310 nan 0.000 0.528 496 S N 0.419 116.106 115.700 -0.023 0.000 2.575 496 S HA 0.352 4.797 4.470 -0.042 0.000 0.237 496 S C -0.213 174.377 174.600 -0.015 0.000 0.975 496 S CA -0.564 57.621 58.200 -0.025 0.000 0.960 496 S CB -0.092 63.099 63.200 -0.014 0.000 0.822 496 S HN 0.598 nan 8.310 nan 0.000 0.472 497 V N 2.247 122.162 119.914 0.002 0.000 2.398 497 V HA 0.475 4.570 4.120 -0.042 0.000 0.282 497 V C -0.497 175.672 176.094 0.126 0.000 1.014 497 V CA -0.822 61.506 62.300 0.046 0.000 0.838 497 V CB 0.310 32.169 31.823 0.061 0.000 1.018 497 V HN 0.535 nan 8.190 nan 0.000 0.432 498 F N 3.825 123.740 119.950 -0.059 0.000 3.074 498 F HA -0.205 4.298 4.527 -0.040 0.000 0.287 498 F C 0.862 176.599 175.800 -0.105 0.000 0.932 498 F CA 0.678 58.637 58.000 -0.069 0.000 0.995 498 F CB -0.304 38.670 39.000 -0.044 0.000 0.966 498 F HN 0.637 nan 8.300 nan 0.000 0.721 499 N N 1.370 119.995 118.700 -0.126 0.000 2.549 499 N HA 0.056 4.770 4.740 -0.042 0.000 0.267 499 N C 1.295 176.621 175.510 -0.307 0.000 1.182 499 N CA 0.850 53.805 53.050 -0.158 0.000 1.019 499 N CB 0.636 39.035 38.487 -0.147 0.000 1.380 499 N HN 0.436 nan 8.380 nan 0.000 0.505 500 T N -0.482 113.864 114.554 -0.347 0.000 3.035 500 T HA -0.109 4.215 4.350 -0.042 0.000 0.268 500 T C 1.310 175.487 174.700 -0.872 0.000 1.109 500 T CA 0.466 62.175 62.100 -0.652 0.000 1.119 500 T CB 0.143 68.542 68.868 -0.783 0.000 0.900 500 T HN 0.244 nan 8.240 nan 0.000 0.503 501 D N 1.126 121.213 120.400 -0.520 0.000 2.104 501 D HA -0.082 4.533 4.640 -0.042 0.000 0.194 501 D C 1.827 177.828 176.300 -0.498 0.000 0.994 501 D CA 0.706 54.445 54.000 -0.436 0.000 0.830 501 D CB -0.388 40.273 40.800 -0.232 0.000 0.959 501 D HN 0.315 nan 8.370 nan 0.000 0.452 502 L N 0.430 121.409 121.223 -0.407 0.000 1.993 502 L HA -0.024 4.291 4.340 -0.042 0.000 0.206 502 L C 2.370 178.971 176.870 -0.448 0.000 1.074 502 L CA 1.421 56.032 54.840 -0.381 0.000 0.746 502 L CB -0.949 40.931 42.059 -0.298 0.000 0.896 502 L HN 0.107 nan 8.230 nan 0.000 0.435 503 L N -1.410 119.518 121.223 -0.492 0.000 2.021 503 L HA -0.345 3.970 4.340 -0.042 0.000 0.215 503 L C 2.617 179.263 176.870 -0.373 0.000 1.074 503 L CA 2.091 56.566 54.840 -0.609 0.000 0.760 503 L CB -1.200 40.499 42.059 -0.601 0.000 0.889 503 L HN 0.366 nan 8.230 nan 0.000 0.433 504 Y N 0.500 120.466 120.300 -0.556 0.000 2.069 504 Y HA -0.336 4.188 4.550 -0.043 0.000 0.278 504 Y C 2.990 178.459 175.900 -0.719 0.000 1.175 504 Y CA 1.341 59.052 58.100 -0.648 0.000 1.134 504 Y CB -0.776 37.068 38.460 -1.026 0.000 0.965 504 Y HN 0.255 nan 8.280 nan 0.000 0.498 505 T N 0.819 114.984 114.554 -0.648 0.000 2.665 505 T HA -0.256 4.069 4.350 -0.042 0.000 0.268 505 T C 1.795 176.434 174.700 -0.101 0.000 1.035 505 T CA 1.743 63.598 62.100 -0.409 0.000 1.151 505 T CB -0.600 68.026 68.868 -0.404 0.000 0.862 505 T HN 0.271 nan 8.240 nan 0.000 0.438 506 I N 1.016 121.464 120.570 -0.205 0.000 2.091 506 I HA -0.255 3.890 4.170 -0.042 0.000 0.239 506 I C 2.650 178.612 176.117 -0.259 0.000 1.061 506 I CA 1.714 62.892 61.300 -0.202 0.000 1.317 506 I CB -0.410 37.416 38.000 -0.291 0.000 1.031 506 I HN 0.356 nan 8.210 nan 0.000 0.401 507 E N 0.287 120.397 120.200 -0.149 0.000 2.209 507 E HA -0.266 4.058 4.350 -0.042 0.000 0.196 507 E C 1.959 178.559 176.600 -0.001 0.000 0.993 507 E CA 1.238 57.634 56.400 -0.008 0.000 0.819 507 E CB -0.157 29.579 29.700 0.060 0.000 0.745 507 E HN 0.419 nan 8.360 nan 0.000 0.477 508 L N -0.142 121.097 121.223 0.027 0.000 2.068 508 L HA 0.124 4.438 4.340 -0.042 0.000 0.204 508 L C 2.193 179.058 176.870 -0.008 0.000 1.076 508 L CA 2.096 57.012 54.840 0.126 0.000 0.753 508 L CB -0.929 41.338 42.059 0.347 0.000 0.910 508 L HN 0.036 nan 8.230 nan 0.000 0.439 509 G N -0.915 107.820 108.800 -0.109 0.000 2.505 509 G HA2 -0.347 3.588 3.960 -0.042 0.000 0.220 509 G HA3 -0.347 3.588 3.960 -0.042 0.000 0.220 509 G C 1.466 176.203 174.900 -0.272 0.000 1.145 509 G CA 1.295 46.011 45.100 -0.639 0.000 0.761 509 G HN 0.570 nan 8.290 nan 0.000 0.571 510 H N 0.577 119.581 119.070 -0.110 0.000 2.293 510 H HA -0.052 4.478 4.556 -0.043 0.000 0.300 510 H C 2.904 178.175 175.328 -0.095 0.000 1.082 510 H CA 1.255 57.251 56.048 -0.087 0.000 1.308 510 H CB -1.008 28.740 29.762 -0.024 0.000 1.375 510 H HN 0.337 nan 8.280 nan 0.000 0.495 511 G N 1.287 110.127 108.800 0.066 0.000 2.440 511 G HA2 -0.204 3.731 3.960 -0.042 0.000 0.218 511 G HA3 -0.204 3.731 3.960 -0.042 0.000 0.218 511 G C 1.899 176.773 174.900 -0.045 0.000 1.154 511 G CA 0.464 45.565 45.100 0.001 0.000 0.767 511 G HN 0.286 nan 8.290 nan 0.000 0.552 512 L N 0.730 121.907 121.223 -0.077 0.000 2.103 512 L HA -0.176 4.139 4.340 -0.042 0.000 0.215 512 L C 2.520 179.330 176.870 -0.100 0.000 1.080 512 L CA 1.681 56.451 54.840 -0.116 0.000 0.764 512 L CB -0.445 41.482 42.059 -0.220 0.000 0.890 512 L HN 0.342 nan 8.230 nan 0.000 0.435 513 N N -0.763 117.887 118.700 -0.083 0.000 2.251 513 N HA -0.093 4.622 4.740 -0.042 0.000 0.181 513 N C 1.803 177.287 175.510 -0.042 0.000 1.019 513 N CA 1.134 54.152 53.050 -0.054 0.000 0.862 513 N CB -0.262 38.198 38.487 -0.044 0.000 0.992 513 N HN 0.178 nan 8.380 nan 0.000 0.429 514 V N 2.334 122.222 119.914 -0.043 0.000 2.380 514 V HA -0.263 3.832 4.120 -0.042 0.000 0.251 514 V C 2.610 178.681 176.094 -0.039 0.000 1.063 514 V CA 1.885 64.158 62.300 -0.045 0.000 1.055 514 V CB -1.120 30.675 31.823 -0.047 0.000 0.657 514 V HN 0.269 nan 8.190 nan 0.000 0.455 515 A N -0.277 122.512 122.820 -0.052 0.000 1.841 515 A HA -0.266 4.028 4.320 -0.042 0.000 0.216 515 A C 2.224 179.783 177.584 -0.041 0.000 1.199 515 A CA 1.922 53.917 52.037 -0.070 0.000 0.621 515 A CB -0.687 18.255 19.000 -0.096 0.000 0.835 515 A HN 0.540 nan 8.150 nan 0.000 0.445 516 E N -1.053 119.134 120.200 -0.021 0.000 2.208 516 E HA -0.272 4.052 4.350 -0.042 0.000 0.202 516 E C 2.030 178.697 176.600 0.113 0.000 1.014 516 E CA 1.472 57.894 56.400 0.036 0.000 0.819 516 E CB -0.387 29.342 29.700 0.049 0.000 0.735 516 E HN 0.686 nan 8.360 nan 0.000 0.469 517 C N -0.227 119.103 119.300 0.051 0.000 2.495 517 C HA 0.061 4.496 4.460 -0.042 0.000 0.275 517 C C 2.420 177.431 174.990 0.035 0.000 1.392 517 C CA 0.078 59.125 59.018 0.048 0.000 1.766 517 C CB -0.606 27.133 27.740 -0.002 0.000 1.933 517 C HN 0.348 nan 8.230 nan 0.000 0.519 518 M N 0.714 120.323 119.600 0.017 0.000 2.394 518 M HA 0.175 4.629 4.480 -0.042 0.000 0.266 518 M C 2.428 178.739 176.300 0.019 0.000 1.098 518 M CA 1.401 56.711 55.300 0.017 0.000 1.149 518 M CB -0.444 32.167 32.600 0.018 0.000 1.369 518 M HN 0.304 nan 8.290 nan 0.000 0.450 519 A N 0.309 123.123 122.820 -0.009 0.000 1.873 519 A HA -0.133 4.162 4.320 -0.042 0.000 0.215 519 A C 1.988 179.546 177.584 -0.042 0.000 1.186 519 A CA 1.312 53.315 52.037 -0.057 0.000 0.616 519 A CB -1.028 17.887 19.000 -0.141 0.000 0.823 519 A HN 0.471 nan 8.150 nan 0.000 0.442 520 H N -0.256 118.819 119.070 0.008 0.000 2.357 520 H HA -0.058 4.472 4.556 -0.042 0.000 0.301 520 H C 2.587 177.937 175.328 0.036 0.000 1.082 520 H CA 1.439 57.502 56.048 0.025 0.000 1.342 520 H CB -0.297 29.479 29.762 0.024 0.000 1.389 520 H HN 0.460 nan 8.280 nan 0.000 0.511 521 S N 0.782 116.574 115.700 0.153 0.000 2.378 521 S HA -0.261 4.184 4.470 -0.042 0.000 0.229 521 S C 2.505 177.155 174.600 0.082 0.000 1.052 521 S CA 1.394 59.646 58.200 0.085 0.000 1.084 521 S CB -0.433 62.785 63.200 0.030 0.000 0.950 521 S HN 0.578 nan 8.310 nan 0.000 0.440 522 A N 1.185 124.045 122.820 0.065 0.000 1.883 522 A HA -0.118 4.176 4.320 -0.042 0.000 0.217 522 A C 2.158 179.843 177.584 0.169 0.000 1.186 522 A CA 2.041 54.157 52.037 0.133 0.000 0.624 522 A CB -0.640 18.434 19.000 0.124 0.000 0.822 522 A HN 0.591 nan 8.150 nan 0.000 0.444 523 M N -0.532 119.129 119.600 0.101 0.000 2.632 523 M HA 0.160 4.614 4.480 -0.042 0.000 0.256 523 M C 1.528 177.887 176.300 0.097 0.000 1.080 523 M CA 1.466 56.811 55.300 0.075 0.000 1.084 523 M CB -0.062 32.555 32.600 0.028 0.000 1.439 523 M HN 0.311 nan 8.290 nan 0.000 0.509 524 A N -0.033 122.872 122.820 0.142 0.000 2.140 524 A HA 0.193 4.488 4.320 -0.042 0.000 0.209 524 A C 1.533 179.207 177.584 0.150 0.000 1.181 524 A CA -0.190 51.961 52.037 0.189 0.000 0.824 524 A CB -0.166 19.004 19.000 0.284 0.000 0.879 524 A HN 0.516 nan 8.150 nan 0.000 0.480 525 R N 2.067 122.613 120.500 0.076 0.000 3.688 525 R HA 0.075 4.389 4.340 -0.042 0.000 0.194 525 R C -0.579 175.498 176.300 -0.371 0.000 1.677 525 R CA -0.153 55.859 56.100 -0.146 0.000 1.351 525 R CB -0.336 29.811 30.300 -0.255 0.000 1.338 525 R HN 0.191 nan 8.270 nan 0.000 0.731 526 K N 4.009 124.009 120.400 -0.666 0.000 2.199 526 K HA -0.043 4.252 4.320 -0.042 0.000 0.226 526 K C -0.559 175.654 176.600 -0.644 0.000 1.237 526 K CA 0.184 56.173 56.287 -0.496 0.000 1.170 526 K CB -0.256 32.062 32.500 -0.304 0.000 1.418 526 K HN 0.625 nan 8.250 nan 0.000 0.255 527 E N -1.303 118.677 120.200 -0.366 0.000 2.402 527 E HA 0.365 4.689 4.350 -0.042 0.000 0.270 527 E C -1.327 175.307 176.600 0.057 0.000 1.131 527 E CA -1.015 55.286 56.400 -0.165 0.000 0.884 527 E CB 0.667 30.264 29.700 -0.173 0.000 1.564 527 E HN -0.027 nan 8.360 nan 0.000 0.456 528 S N -0.597 115.173 115.700 0.116 0.000 2.532 528 S HA 0.728 5.172 4.470 -0.042 0.000 0.299 528 S C -1.070 173.672 174.600 0.237 0.000 1.105 528 S CA -0.749 57.588 58.200 0.229 0.000 1.018 528 S CB 1.095 64.383 63.200 0.147 0.000 1.021 528 S HN 0.448 nan 8.310 nan 0.000 0.483 529 R N 0.646 121.345 120.500 0.331 0.000 2.698 529 R HA 0.603 4.918 4.340 -0.042 0.000 0.275 529 R C 1.049 177.556 176.300 0.345 0.000 1.001 529 R CA 0.104 56.392 56.100 0.313 0.000 0.896 529 R CB 1.450 31.964 30.300 0.357 0.000 1.218 529 R HN 0.855 nan 8.270 nan 0.000 0.462 530 G N 1.621 110.559 108.800 0.230 0.000 2.678 530 G HA2 -0.467 3.467 3.960 -0.042 0.000 0.362 530 G HA3 -0.467 3.467 3.960 -0.042 0.000 0.362 530 G C 0.762 175.800 174.900 0.230 0.000 1.169 530 G CA 1.115 46.332 45.100 0.196 0.000 0.933 530 G HN 0.730 nan 8.290 nan 0.000 0.587 531 A N -0.020 122.995 122.820 0.326 0.000 2.251 531 A HA 0.432 4.727 4.320 -0.042 0.000 0.209 531 A C 0.928 178.633 177.584 0.201 0.000 1.187 531 A CA 1.440 53.615 52.037 0.230 0.000 0.823 531 A CB -0.313 18.834 19.000 0.244 0.000 0.846 531 A HN 1.165 nan 8.150 nan 0.000 0.486 532 H N 0.226 119.358 119.070 0.102 0.000 2.638 532 H HA 0.504 5.035 4.556 -0.042 0.000 0.317 532 H C -1.005 174.327 175.328 0.006 0.000 1.006 532 H CA -0.585 55.444 56.048 -0.032 0.000 1.222 532 H CB 0.468 30.092 29.762 -0.230 0.000 1.419 532 H HN 0.045 nan 8.280 nan 0.000 0.489 533 Q N 5.315 125.036 119.800 -0.132 0.000 2.454 533 Q HA 0.261 4.575 4.340 -0.042 0.000 0.255 533 Q C -0.483 175.450 176.000 -0.111 0.000 1.034 533 Q CA -0.550 55.227 55.803 -0.043 0.000 0.736 533 Q CB 1.429 30.189 28.738 0.037 0.000 1.210 533 Q HN 0.785 nan 8.270 nan 0.000 0.500 534 R N 1.180 121.587 120.500 -0.155 0.000 2.532 534 R HA 0.542 4.857 4.340 -0.042 0.000 0.272 534 R C 0.915 177.157 176.300 -0.095 0.000 1.032 534 R CA -0.557 55.459 56.100 -0.140 0.000 1.089 534 R CB 1.047 31.257 30.300 -0.149 0.000 1.098 534 R HN 0.357 nan 8.270 nan 0.000 0.526 535 L N -0.035 121.118 121.223 -0.117 0.000 2.638 535 L HA 0.130 4.445 4.340 -0.042 0.000 0.232 535 L C -0.220 176.608 176.870 -0.070 0.000 1.099 535 L CA -0.381 54.386 54.840 -0.122 0.000 0.883 535 L CB -0.263 41.697 42.059 -0.165 0.000 1.136 535 L HN 0.643 nan 8.230 nan 0.000 0.492 536 D N 1.850 122.217 120.400 -0.055 0.000 2.488 536 D HA -0.124 4.490 4.640 -0.042 0.000 0.238 536 D C 0.452 176.736 176.300 -0.028 0.000 1.138 536 D CA -0.025 53.955 54.000 -0.034 0.000 0.873 536 D CB 0.483 41.267 40.800 -0.026 0.000 1.183 536 D HN 0.134 nan 8.370 nan 0.000 0.458 537 E N 1.175 121.364 120.200 -0.018 0.000 2.752 537 E HA 0.030 4.355 4.350 -0.042 0.000 0.241 537 E C 0.865 177.459 176.600 -0.010 0.000 1.016 537 E CA 0.957 57.350 56.400 -0.012 0.000 0.952 537 E CB -0.532 29.165 29.700 -0.006 0.000 0.921 537 E HN 0.770 nan 8.360 nan 0.000 0.515 538 G N 3.144 111.939 108.800 -0.009 0.000 2.316 538 G HA2 -0.257 3.678 3.960 -0.042 0.000 0.203 538 G HA3 -0.257 3.678 3.960 -0.042 0.000 0.203 538 G C 0.246 175.139 174.900 -0.012 0.000 0.999 538 G CA -0.025 45.072 45.100 -0.005 0.000 0.649 538 G HN 0.737 nan 8.290 nan 0.000 0.489 539 C N 1.991 121.278 119.300 -0.022 0.000 3.276 539 C HA 0.762 5.197 4.460 -0.042 0.000 0.226 539 C C 1.267 176.247 174.990 -0.017 0.000 1.502 539 C CA 0.241 59.240 59.018 -0.031 0.000 1.488 539 C CB -1.010 26.692 27.740 -0.064 0.000 2.014 539 C HN 0.859 nan 8.230 nan 0.000 0.492 540 T N -3.904 110.648 114.554 -0.003 0.000 3.043 540 T HA 0.261 4.586 4.350 -0.042 0.000 0.272 540 T C -0.031 174.687 174.700 0.030 0.000 0.990 540 T CA 0.294 62.398 62.100 0.007 0.000 0.897 540 T CB 0.512 69.376 68.868 -0.008 0.000 1.111 540 T HN 0.391 nan 8.240 nan 0.000 0.529 541 E N 1.436 121.655 120.200 0.031 0.000 2.299 541 E HA 0.593 4.917 4.350 -0.042 0.000 0.260 541 E C -0.546 176.088 176.600 0.056 0.000 0.944 541 E CA -1.128 55.297 56.400 0.042 0.000 0.815 541 E CB 1.462 31.180 29.700 0.030 0.000 1.252 541 E HN 0.315 nan 8.360 nan 0.000 0.418 542 R N 1.272 121.807 120.500 0.060 0.000 2.390 542 R HA 0.227 4.542 4.340 -0.042 0.000 0.291 542 R C -0.948 175.389 176.300 0.061 0.000 1.070 542 R CA -0.200 55.944 56.100 0.075 0.000 1.014 542 R CB 0.571 30.910 30.300 0.066 0.000 1.007 542 R HN 0.417 nan 8.270 nan 0.000 0.466 543 D N 2.971 123.426 120.400 0.092 0.000 2.549 543 D HA 0.124 4.739 4.640 -0.042 0.000 0.251 543 D C -0.838 175.518 176.300 0.093 0.000 1.153 543 D CA -0.560 53.497 54.000 0.095 0.000 0.861 543 D CB 1.576 42.468 40.800 0.152 0.000 1.207 543 D HN 0.572 nan 8.370 nan 0.000 0.543 544 D N 2.970 123.387 120.400 0.027 0.000 2.369 544 D HA 0.020 4.634 4.640 -0.042 0.000 0.211 544 D C 1.801 178.093 176.300 -0.013 0.000 1.077 544 D CA -0.059 53.940 54.000 -0.001 0.000 0.842 544 D CB 1.195 41.964 40.800 -0.052 0.000 0.947 544 D HN 0.208 nan 8.370 nan 0.000 0.509 545 V N 2.140 122.055 119.914 0.001 0.000 2.283 545 V HA -0.139 3.956 4.120 -0.042 0.000 0.243 545 V C 1.554 177.617 176.094 -0.053 0.000 1.039 545 V CA 1.621 63.910 62.300 -0.020 0.000 1.016 545 V CB -0.080 31.739 31.823 -0.007 0.000 0.650 545 V HN 0.324 nan 8.190 nan 0.000 0.449 546 N N -2.628 116.038 118.700 -0.057 0.000 2.171 546 N HA 0.101 4.816 4.740 -0.042 0.000 0.212 546 N C 0.626 175.797 175.510 -0.565 0.000 1.184 546 N CA 0.147 53.050 53.050 -0.245 0.000 0.888 546 N CB 0.581 38.933 38.487 -0.225 0.000 1.038 546 N HN 0.434 nan 8.380 nan 0.000 0.517 547 F N 0.910 120.822 119.950 -0.064 0.000 2.661 547 F HA 0.350 4.852 4.527 -0.042 0.000 0.306 547 F C 0.720 176.505 175.800 -0.024 0.000 1.094 547 F CA -0.480 57.486 58.000 -0.058 0.000 1.254 547 F CB 0.560 39.543 39.000 -0.028 0.000 1.040 547 F HN -0.053 nan 8.300 nan 0.000 0.562 548 L N 3.625 124.835 121.223 -0.022 0.000 2.437 548 L HA 0.210 4.524 4.340 -0.042 0.000 0.243 548 L C -0.144 176.681 176.870 -0.076 0.000 1.346 548 L CA 0.362 55.186 54.840 -0.026 0.000 1.233 548 L CB -1.243 40.801 42.059 -0.026 0.000 1.436 548 L HN 0.062 nan 8.230 nan 0.000 0.416 549 K N -0.024 120.348 120.400 -0.047 0.000 2.578 549 K HA 0.448 4.742 4.320 -0.042 0.000 0.287 549 K C -1.265 175.380 176.600 0.076 0.000 1.010 549 K CA -1.076 55.192 56.287 -0.032 0.000 0.889 549 K CB 1.057 33.582 32.500 0.042 0.000 1.514 549 K HN -0.020 nan 8.250 nan 0.000 0.424 550 H N 0.863 120.046 119.070 0.188 0.000 2.487 550 H HA 0.226 4.757 4.556 -0.041 0.000 0.333 550 H C -0.358 175.084 175.328 0.189 0.000 1.114 550 H CA -0.147 55.999 56.048 0.164 0.000 1.310 550 H CB 1.573 31.376 29.762 0.068 0.000 1.462 550 H HN 0.483 nan 8.280 nan 0.000 0.516 551 T N 4.510 119.228 114.554 0.273 0.000 2.817 551 T HA 0.337 4.661 4.350 -0.042 0.000 0.293 551 T C 0.732 175.355 174.700 -0.129 0.000 0.964 551 T CA -0.616 61.447 62.100 -0.061 0.000 1.085 551 T CB 0.394 69.315 68.868 0.089 0.000 0.921 551 T HN 0.245 nan 8.240 nan 0.000 0.502 552 L N 2.696 123.758 121.223 -0.269 0.000 2.319 552 L HA 0.683 4.998 4.340 -0.042 0.000 0.281 552 L C 0.164 176.867 176.870 -0.280 0.000 1.005 552 L CA -1.074 53.611 54.840 -0.258 0.000 0.828 552 L CB 1.277 43.221 42.059 -0.192 0.000 1.227 552 L HN 0.685 nan 8.230 nan 0.000 0.415 553 A N 3.634 126.257 122.820 -0.329 0.000 2.317 553 A HA 0.858 5.152 4.320 -0.042 0.000 0.327 553 A C -1.165 176.207 177.584 -0.353 0.000 1.178 553 A CA -0.266 51.647 52.037 -0.207 0.000 0.817 553 A CB 0.650 19.583 19.000 -0.112 0.000 1.189 553 A HN 0.541 nan 8.150 nan 0.000 0.489 554 F N 1.211 121.110 119.950 -0.086 0.000 2.539 554 F HA 0.460 4.960 4.527 -0.045 0.000 0.328 554 F C 0.497 176.250 175.800 -0.078 0.000 1.148 554 F CA -0.376 57.578 58.000 -0.077 0.000 0.940 554 F CB 1.921 40.876 39.000 -0.075 0.000 1.194 554 F HN 0.702 nan 8.300 nan 0.000 0.438 555 R N 2.440 122.989 120.500 0.082 0.000 2.543 555 R HA 0.135 4.450 4.340 -0.042 0.000 0.277 555 R C -0.327 175.992 176.300 0.033 0.000 1.074 555 R CA -0.027 56.089 56.100 0.026 0.000 1.076 555 R CB 0.548 30.842 30.300 -0.010 0.000 0.993 555 R HN 0.680 nan 8.270 nan 0.000 0.459 556 D N 1.733 122.135 120.400 0.003 0.000 2.487 556 D HA 0.217 4.832 4.640 -0.042 0.000 0.262 556 D C 0.603 176.888 176.300 -0.025 0.000 1.130 556 D CA 0.082 54.076 54.000 -0.009 0.000 1.038 556 D CB 1.653 42.437 40.800 -0.028 0.000 1.142 556 D HN 0.593 nan 8.370 nan 0.000 0.575 557 A N 0.573 123.373 122.820 -0.033 0.000 1.940 557 A HA -0.214 4.081 4.320 -0.042 0.000 0.219 557 A C 1.240 178.809 177.584 -0.026 0.000 1.176 557 A CA 2.175 54.191 52.037 -0.035 0.000 0.631 557 A CB -0.703 18.276 19.000 -0.035 0.000 0.814 557 A HN 0.698 nan 8.150 nan 0.000 0.446 558 D N -2.307 118.079 120.400 -0.023 0.000 2.332 558 D HA 0.348 4.963 4.640 -0.042 0.000 0.244 558 D C 1.067 177.359 176.300 -0.013 0.000 1.136 558 D CA 0.766 54.757 54.000 -0.016 0.000 0.884 558 D CB -0.394 40.396 40.800 -0.017 0.000 0.906 558 D HN 0.604 nan 8.370 nan 0.000 0.520 559 G N -0.287 108.503 108.800 -0.016 0.000 2.205 559 G HA2 -0.322 3.613 3.960 -0.042 0.000 0.261 559 G HA3 -0.322 3.613 3.960 -0.042 0.000 0.261 559 G C 0.589 175.482 174.900 -0.012 0.000 0.980 559 G CA 0.536 45.629 45.100 -0.012 0.000 0.632 559 G HN 0.551 nan 8.290 nan 0.000 0.533 560 T N -0.002 114.540 114.554 -0.019 0.000 2.816 560 T HA 0.564 4.888 4.350 -0.042 0.000 0.282 560 T C 0.164 174.832 174.700 -0.054 0.000 0.993 560 T CA 0.340 62.419 62.100 -0.034 0.000 0.994 560 T CB 1.832 70.671 68.868 -0.048 0.000 1.025 560 T HN 0.188 nan 8.240 nan 0.000 0.529 561 T N 2.525 117.004 114.554 -0.125 0.000 2.758 561 T HA 0.483 4.808 4.350 -0.042 0.000 0.285 561 T C -0.142 174.438 174.700 -0.201 0.000 0.981 561 T CA -0.676 61.329 62.100 -0.159 0.000 0.965 561 T CB 0.474 69.215 68.868 -0.212 0.000 0.927 561 T HN 0.343 nan 8.240 nan 0.000 0.448 562 R N 3.028 123.496 120.500 -0.053 0.000 2.621 562 R HA 0.544 4.859 4.340 -0.042 0.000 0.292 562 R C -0.825 175.521 176.300 0.077 0.000 0.969 562 R CA -0.747 55.337 56.100 -0.027 0.000 0.887 562 R CB 2.162 32.444 30.300 -0.030 0.000 1.180 562 R HN 0.506 nan 8.270 nan 0.000 0.450 563 L N 1.474 122.713 121.223 0.027 0.000 2.375 563 L HA 0.538 4.853 4.340 -0.042 0.000 0.268 563 L C 0.186 177.062 176.870 0.010 0.000 1.058 563 L CA -0.452 54.386 54.840 -0.002 0.000 0.803 563 L CB 1.311 43.322 42.059 -0.081 0.000 1.212 563 L HN 0.497 nan 8.230 nan 0.000 0.451 564 E N 0.469 120.619 120.200 -0.084 0.000 2.352 564 E HA 0.363 4.688 4.350 -0.042 0.000 0.280 564 E C -1.995 174.495 176.600 -0.183 0.000 0.930 564 E CA -0.651 55.757 56.400 0.013 0.000 0.765 564 E CB 2.634 32.475 29.700 0.235 0.000 1.219 564 E HN 0.327 nan 8.360 nan 0.000 0.434 565 Y N 0.973 121.329 120.300 0.095 0.000 2.328 565 Y HA 0.278 4.804 4.550 -0.041 0.000 0.336 565 Y C 0.249 176.190 175.900 0.069 0.000 0.960 565 Y CA -0.517 57.629 58.100 0.076 0.000 1.134 565 Y CB 1.875 40.347 38.460 0.020 0.000 1.166 565 Y HN 0.361 nan 8.280 nan 0.000 0.464 566 S N 1.459 117.299 115.700 0.234 0.000 2.593 566 S HA 0.400 4.845 4.470 -0.042 0.000 0.297 566 S C -0.731 173.981 174.600 0.187 0.000 1.112 566 S CA -1.073 57.235 58.200 0.180 0.000 1.043 566 S CB 1.855 65.149 63.200 0.158 0.000 1.054 566 S HN 0.580 nan 8.310 nan 0.000 0.516 567 D N 0.617 121.091 120.400 0.123 0.000 2.362 567 D HA 0.297 4.912 4.640 -0.042 0.000 0.242 567 D C -0.504 175.829 176.300 0.055 0.000 1.132 567 D CA -0.129 53.908 54.000 0.062 0.000 0.907 567 D CB 1.261 42.091 40.800 0.050 0.000 1.195 567 D HN 0.419 nan 8.370 nan 0.000 0.429 568 V N 2.903 122.788 119.914 -0.048 0.000 2.370 568 V HA 0.171 4.265 4.120 -0.042 0.000 0.279 568 V C 0.291 176.405 176.094 0.035 0.000 1.029 568 V CA -0.952 61.308 62.300 -0.066 0.000 0.870 568 V CB 1.220 32.904 31.823 -0.232 0.000 0.984 568 V HN 0.375 nan 8.190 nan 0.000 0.451 569 K N 6.245 126.695 120.400 0.083 0.000 2.378 569 K HA 0.341 4.636 4.320 -0.042 0.000 0.288 569 K C -0.599 176.057 176.600 0.094 0.000 1.057 569 K CA 0.127 56.466 56.287 0.086 0.000 0.971 569 K CB 0.024 32.578 32.500 0.090 0.000 0.975 569 K HN 0.558 nan 8.250 nan 0.000 0.475 570 I N 4.024 124.654 120.570 0.099 0.000 2.648 570 I HA 0.339 4.483 4.170 -0.042 0.000 0.304 570 I C 0.974 177.171 176.117 0.132 0.000 1.009 570 I CA -0.565 60.813 61.300 0.129 0.000 1.114 570 I CB 1.267 39.352 38.000 0.142 0.000 1.293 570 I HN 0.956 nan 8.210 nan 0.000 0.449 571 T N -1.219 113.437 114.554 0.169 0.000 3.409 571 T HA 0.016 4.341 4.350 -0.042 0.000 0.242 571 T C 0.999 175.781 174.700 0.137 0.000 1.000 571 T CA 0.828 63.010 62.100 0.137 0.000 1.180 571 T CB 0.187 69.126 68.868 0.118 0.000 1.210 571 T HN 0.601 nan 8.240 nan 0.000 0.373 572 T N -0.698 113.965 114.554 0.182 0.000 3.111 572 T HA 0.511 4.836 4.350 -0.042 0.000 0.284 572 T C -0.112 174.735 174.700 0.245 0.000 0.983 572 T CA -0.372 61.815 62.100 0.145 0.000 0.900 572 T CB 0.229 69.114 68.868 0.028 0.000 1.132 572 T HN 0.233 nan 8.240 nan 0.000 0.531 573 L N 2.462 123.884 121.223 0.332 0.000 2.637 573 L HA 0.540 4.854 4.340 -0.042 0.000 0.241 573 L C -2.866 174.317 176.870 0.521 0.000 1.398 573 L CA -2.055 53.030 54.840 0.409 0.000 0.895 573 L CB 1.015 43.325 42.059 0.417 0.000 1.183 573 L HN -0.104 nan 8.230 nan 0.000 0.497 574 P HA 0.102 nan 4.420 nan 0.000 0.265 574 P C -2.385 175.041 177.300 0.211 0.000 1.187 574 P CA -0.781 62.491 63.100 0.287 0.000 0.766 574 P CB -0.314 31.481 31.700 0.159 0.000 0.820 575 P HA -0.096 nan 4.420 nan 0.000 0.248 575 P C -1.896 175.003 177.300 -0.669 0.000 1.127 575 P CA 1.265 63.880 63.100 -0.809 0.000 0.801 575 P CB 0.012 31.423 31.700 -0.482 0.000 0.732 576 A N 0.000 122.187 122.820 -1.055 0.000 2.254 576 A HA 0.000 4.295 4.320 -0.042 0.000 0.244 576 A CA 0.000 51.698 52.037 -0.565 0.000 0.836 576 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486