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_M 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 IT 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 0.000 176.334 176.300 0.056 0.000 1.140 0 M CA 0.000 55.327 55.300 0.045 0.000 0.988 0 M CB 0.000 32.623 32.600 0.039 0.000 1.302 1 Q N 0.216 120.056 119.800 0.066 0.000 2.353 1 Q HA 0.467 4.805 4.340 -0.004 0.000 0.275 1 Q C -1.817 174.237 176.000 0.089 0.000 1.029 1 Q CA -0.658 55.198 55.803 0.089 0.000 0.848 1 Q CB 2.813 31.633 28.738 0.135 0.000 1.390 1 Q HN 0.573 nan 8.270 nan 0.000 0.401 2 T N 1.968 116.571 114.554 0.081 0.000 2.963 2 T HA 0.398 4.746 4.350 -0.004 0.000 0.343 2 T C -1.036 173.710 174.700 0.078 0.000 1.146 2 T CA -0.285 61.853 62.100 0.064 0.000 1.016 2 T CB -0.057 68.823 68.868 0.020 0.000 1.046 2 T HN 0.278 nan 8.240 nan 0.000 0.496 3 F N 3.010 122.943 119.950 -0.029 0.000 2.375 3 F HA 0.372 4.898 4.527 -0.000 0.000 0.333 3 F C 0.803 176.579 175.800 -0.040 0.000 1.104 3 F CA -0.647 57.338 58.000 -0.026 0.000 1.149 3 F CB 1.030 40.003 39.000 -0.045 0.000 1.190 3 F HN 0.275 nan 8.300 nan 0.000 0.533 4 Q N 3.996 123.653 119.800 -0.238 0.000 2.296 4 Q HA 0.527 4.864 4.340 -0.004 0.000 0.262 4 Q C -1.604 174.441 176.000 0.074 0.000 0.981 4 Q CA -0.161 55.585 55.803 -0.095 0.000 0.905 4 Q CB 0.968 29.593 28.738 -0.189 0.000 1.186 4 Q HN 0.792 nan 8.270 nan 0.000 0.399 5 A N 4.071 126.919 122.820 0.046 0.000 2.511 5 A HA 0.298 4.616 4.320 -0.004 0.000 0.292 5 A C -0.435 177.149 177.584 -0.001 0.000 1.045 5 A CA -0.357 51.705 52.037 0.042 0.000 0.870 5 A CB 0.562 19.583 19.000 0.035 0.000 1.361 5 A HN 0.822 nan 8.150 nan 0.000 0.396 6 D N 1.134 121.528 120.400 -0.009 0.000 2.354 6 D HA 0.321 4.959 4.640 -0.004 0.000 0.209 6 D C 0.223 176.490 176.300 -0.055 0.000 1.015 6 D CA 0.131 54.115 54.000 -0.027 0.000 0.867 6 D CB 0.573 41.358 40.800 -0.025 0.000 0.933 6 D HN 0.288 nan 8.370 nan 0.000 0.520 7 L N 0.779 121.970 121.223 -0.054 0.000 2.441 7 L HA 0.685 5.023 4.340 -0.004 0.000 0.270 7 L C -1.699 175.126 176.870 -0.075 0.000 0.973 7 L CA -1.331 53.461 54.840 -0.080 0.000 0.842 7 L CB 1.736 43.747 42.059 -0.080 0.000 1.239 7 L HN 0.047 nan 8.230 nan 0.000 0.406 8 A N 6.775 129.541 122.820 -0.091 0.000 2.646 8 A HA 0.670 4.987 4.320 -0.004 0.000 0.312 8 A C -0.682 176.842 177.584 -0.100 0.000 1.245 8 A CA -0.326 51.650 52.037 -0.102 0.000 0.755 8 A CB -0.079 18.851 19.000 -0.117 0.000 1.132 8 A HN 0.609 nan 8.150 nan 0.000 0.458 9 I N 1.993 122.511 120.570 -0.086 0.000 2.395 9 I HA 0.346 4.514 4.170 -0.004 0.000 0.289 9 I C -0.164 175.904 176.117 -0.082 0.000 1.023 9 I CA -0.515 60.742 61.300 -0.072 0.000 1.350 9 I CB 1.598 39.567 38.000 -0.052 0.000 1.409 9 I HN 0.237 nan 8.210 nan 0.000 0.507 10 V N 4.818 124.680 119.914 -0.086 0.000 2.581 10 V HA 0.828 4.946 4.120 -0.004 0.000 0.303 10 V C 0.294 176.336 176.094 -0.086 0.000 1.041 10 V CA -0.361 61.880 62.300 -0.099 0.000 0.907 10 V CB 1.511 33.258 31.823 -0.126 0.000 0.994 10 V HN 1.059 nan 8.190 nan 0.000 0.442 11 G N 3.540 112.290 108.800 -0.084 0.000 3.409 11 G HA2 0.234 4.192 3.960 -0.004 0.000 0.686 11 G HA3 0.234 4.192 3.960 -0.004 0.000 0.686 11 G C -0.044 174.822 174.900 -0.057 0.000 1.017 11 G CA -0.208 44.847 45.100 -0.075 0.000 0.854 11 G HN 1.615 nan 8.290 nan 0.000 0.508 12 A N 2.163 124.950 122.820 -0.056 0.000 2.797 12 A HA 0.711 5.028 4.320 -0.004 0.000 0.287 12 A C 1.536 179.088 177.584 -0.054 0.000 1.369 12 A CA 1.078 53.078 52.037 -0.062 0.000 0.968 12 A CB -0.294 18.653 19.000 -0.089 0.000 1.069 12 A HN 2.206 nan 8.150 nan 0.000 0.571 13 G N -1.239 107.538 108.800 -0.038 0.000 2.594 13 G HA2 0.362 4.320 3.960 -0.004 0.000 0.243 13 G HA3 0.362 4.320 3.960 -0.004 0.000 0.243 13 G C 1.138 176.024 174.900 -0.024 0.000 1.229 13 G CA 0.018 45.103 45.100 -0.025 0.000 0.843 13 G HN 0.599 nan 8.290 nan 0.000 0.578 14 G N -0.015 108.776 108.800 -0.014 0.000 2.537 14 G HA2 0.047 4.005 3.960 -0.004 0.000 0.220 14 G HA3 0.047 4.005 3.960 -0.004 0.000 0.220 14 G C 1.537 176.435 174.900 -0.003 0.000 1.111 14 G CA 1.693 46.786 45.100 -0.012 0.000 0.748 14 G HN 0.891 nan 8.290 nan 0.000 0.564 15 A N 0.678 123.499 122.820 0.001 0.000 1.859 15 A HA 0.390 4.708 4.320 -0.004 0.000 0.212 15 A C 2.713 180.309 177.584 0.019 0.000 1.238 15 A CA 1.511 53.560 52.037 0.020 0.000 0.613 15 A CB -1.053 17.951 19.000 0.008 0.000 0.904 15 A HN 0.451 nan 8.150 nan 0.000 0.457 16 G N 0.089 108.890 108.800 0.001 0.000 2.475 16 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.220 16 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.220 16 G C 1.447 176.338 174.900 -0.016 0.000 1.125 16 G CA 1.443 46.539 45.100 -0.007 0.000 0.755 16 G HN 0.511 nan 8.290 nan 0.000 0.565 17 L N 0.121 121.330 121.223 -0.023 0.000 2.201 17 L HA 0.198 4.536 4.340 -0.004 0.000 0.212 17 L C 2.454 179.298 176.870 -0.043 0.000 1.105 17 L CA 1.333 56.155 54.840 -0.030 0.000 0.775 17 L CB -0.295 41.743 42.059 -0.036 0.000 0.913 17 L HN 0.045 nan 8.230 nan 0.000 0.440 18 R N -0.103 120.377 120.500 -0.033 0.000 2.153 18 R HA 0.130 4.467 4.340 -0.004 0.000 0.218 18 R C 2.050 178.322 176.300 -0.047 0.000 1.072 18 R CA 1.034 57.105 56.100 -0.048 0.000 0.990 18 R CB -0.567 29.733 30.300 -0.000 0.000 0.889 18 R HN 0.475 nan 8.270 nan 0.000 0.452 19 A N 0.374 123.180 122.820 -0.024 0.000 1.972 19 A HA -0.065 4.253 4.320 -0.004 0.000 0.219 19 A C 2.271 179.820 177.584 -0.058 0.000 1.169 19 A CA 1.679 53.693 52.037 -0.038 0.000 0.635 19 A CB -0.454 18.530 19.000 -0.026 0.000 0.810 19 A HN 0.365 nan 8.150 nan 0.000 0.446 20 A N 0.148 122.937 122.820 -0.052 0.000 1.872 20 A HA 0.010 4.327 4.320 -0.004 0.000 0.214 20 A C 2.076 179.621 177.584 -0.064 0.000 1.187 20 A CA 1.300 53.310 52.037 -0.045 0.000 0.614 20 A CB -0.576 18.410 19.000 -0.022 0.000 0.826 20 A HN 0.484 nan 8.150 nan 0.000 0.442 21 I N 0.179 120.685 120.570 -0.107 0.000 2.127 21 I HA -0.299 3.869 4.170 -0.004 0.000 0.241 21 I C 2.849 178.898 176.117 -0.113 0.000 1.075 21 I CA 1.331 62.529 61.300 -0.171 0.000 1.334 21 I CB -0.480 37.321 38.000 -0.332 0.000 1.040 21 I HN 0.310 nan 8.210 nan 0.000 0.405 22 A N 0.801 123.573 122.820 -0.081 0.000 2.125 22 A HA -0.026 4.292 4.320 -0.004 0.000 0.219 22 A C 2.358 179.917 177.584 -0.041 0.000 1.156 22 A CA 1.423 53.440 52.037 -0.034 0.000 0.671 22 A CB -0.722 18.256 19.000 -0.035 0.000 0.794 22 A HN 0.471 nan 8.150 nan 0.000 0.459 23 A N -0.954 121.832 122.820 -0.056 0.000 2.248 23 A HA 0.368 4.686 4.320 -0.004 0.000 0.210 23 A C 1.958 179.516 177.584 -0.044 0.000 1.174 23 A CA 1.502 53.507 52.037 -0.053 0.000 0.750 23 A CB -0.495 18.475 19.000 -0.049 0.000 0.780 23 A HN 0.808 nan 8.150 nan 0.000 0.478 24 A N -0.690 122.097 122.820 -0.054 0.000 2.134 24 A HA 0.167 4.484 4.320 -0.004 0.000 0.223 24 A C 1.342 178.885 177.584 -0.069 0.000 1.738 24 A CA 0.588 52.574 52.037 -0.085 0.000 0.722 24 A CB -0.603 18.287 19.000 -0.185 0.000 1.346 24 A HN 0.365 nan 8.150 nan 0.000 0.557 25 Q N -0.060 119.712 119.800 -0.047 0.000 2.500 25 Q HA -0.086 4.252 4.340 -0.004 0.000 0.179 25 Q C 0.691 176.678 176.000 -0.023 0.000 0.793 25 Q CA 0.737 56.525 55.803 -0.024 0.000 1.171 25 Q CB -0.829 27.924 28.738 0.025 0.000 1.153 25 Q HN 0.696 nan 8.270 nan 0.000 0.628 26 A N -0.431 122.372 122.820 -0.029 0.000 1.868 26 A HA 0.117 4.435 4.320 -0.004 0.000 0.132 26 A C -0.223 177.352 177.584 -0.015 0.000 1.440 26 A CA -0.189 51.837 52.037 -0.020 0.000 2.235 26 A CB 0.481 19.469 19.000 -0.020 0.000 2.253 26 A HN 0.226 nan 8.150 nan 0.000 1.206 27 N N 1.191 119.882 118.700 -0.016 0.000 2.804 27 N HA 0.295 5.032 4.740 -0.004 0.000 0.251 27 N C -2.164 173.345 175.510 -0.001 0.000 1.250 27 N CA -1.177 51.869 53.050 -0.006 0.000 0.820 27 N CB 1.699 40.180 38.487 -0.009 0.000 1.156 27 N HN 0.220 nan 8.380 nan 0.000 0.512 28 P HA -0.075 nan 4.420 nan 0.000 0.220 28 P C 0.823 178.157 177.300 0.056 0.000 1.148 28 P CA 0.628 63.750 63.100 0.037 0.000 0.803 28 P CB 0.480 32.222 31.700 0.070 0.000 0.782 29 N N 0.765 119.494 118.700 0.047 0.000 2.310 29 N HA -0.152 4.586 4.740 -0.004 0.000 0.193 29 N C 0.910 176.439 175.510 0.032 0.000 1.001 29 N CA 1.073 54.147 53.050 0.041 0.000 0.890 29 N CB -0.522 37.980 38.487 0.025 0.000 0.972 29 N HN 0.249 nan 8.380 nan 0.000 0.445 30 A N 1.275 124.109 122.820 0.022 0.000 2.488 30 A HA 0.107 4.425 4.320 -0.004 0.000 0.249 30 A C 0.521 178.122 177.584 0.028 0.000 1.083 30 A CA -0.004 52.040 52.037 0.012 0.000 0.768 30 A CB 0.290 19.285 19.000 -0.008 0.000 1.017 30 A HN 0.129 nan 8.150 nan 0.000 0.496 31 K N 2.659 123.075 120.400 0.027 0.000 2.234 31 K HA 0.559 4.877 4.320 -0.004 0.000 0.277 31 K C -0.863 175.763 176.600 0.043 0.000 1.038 31 K CA -0.308 56.008 56.287 0.047 0.000 0.888 31 K CB 0.701 33.231 32.500 0.051 0.000 1.091 31 K HN 0.739 nan 8.250 nan 0.000 0.467 32 I N 2.502 123.103 120.570 0.053 0.000 2.603 32 I HA 0.591 4.758 4.170 -0.004 0.000 0.300 32 I C -1.171 174.981 176.117 0.059 0.000 1.017 32 I CA -0.558 60.764 61.300 0.036 0.000 1.098 32 I CB 1.861 39.871 38.000 0.017 0.000 1.279 32 I HN 0.768 nan 8.210 nan 0.000 0.437 33 A N 6.502 129.336 122.820 0.024 0.000 2.354 33 A HA 0.856 5.174 4.320 -0.004 0.000 0.321 33 A C -1.626 175.955 177.584 -0.004 0.000 1.125 33 A CA -0.565 51.484 52.037 0.021 0.000 0.799 33 A CB 1.681 20.619 19.000 -0.103 0.000 1.293 33 A HN 0.631 nan 8.150 nan 0.000 0.452 34 L N 1.839 123.082 121.223 0.034 0.000 2.680 34 L HA 0.460 4.798 4.340 -0.004 0.000 0.260 34 L C -1.119 175.775 176.870 0.041 0.000 0.975 34 L CA 0.145 54.992 54.840 0.012 0.000 0.920 34 L CB 0.861 42.933 42.059 0.022 0.000 1.234 34 L HN 0.683 nan 8.230 nan 0.000 0.429 35 I N 1.751 122.314 120.570 -0.011 0.000 2.834 35 I HA 0.659 4.827 4.170 -0.004 0.000 0.305 35 I C 0.278 176.389 176.117 -0.011 0.000 1.008 35 I CA -0.535 60.777 61.300 0.020 0.000 1.273 35 I CB 1.753 39.725 38.000 -0.047 0.000 1.432 35 I HN 0.629 nan 8.210 nan 0.000 0.557 36 S N 2.134 117.838 115.700 0.006 0.000 2.586 36 S HA 0.190 4.658 4.470 -0.004 0.000 0.296 36 S C 0.219 174.807 174.600 -0.020 0.000 1.120 36 S CA -0.768 57.411 58.200 -0.035 0.000 0.927 36 S CB 1.201 64.365 63.200 -0.060 0.000 1.114 36 S HN 0.665 nan 8.310 nan 0.000 0.453 37 K N 1.310 121.699 120.400 -0.018 0.000 2.089 37 K HA -0.129 4.189 4.320 -0.004 0.000 0.210 37 K C 1.077 177.715 176.600 0.062 0.000 1.048 37 K CA 2.147 58.465 56.287 0.052 0.000 0.926 37 K CB -0.235 32.300 32.500 0.058 0.000 0.714 37 K HN 0.624 nan 8.250 nan 0.000 0.448 38 V N -3.185 116.756 119.914 0.044 0.000 3.155 38 V HA 0.344 4.461 4.120 -0.004 0.000 0.313 38 V C -0.445 175.648 176.094 -0.003 0.000 1.162 38 V CA -1.449 60.907 62.300 0.093 0.000 1.048 38 V CB 0.743 32.694 31.823 0.213 0.000 1.092 38 V HN -0.006 nan 8.190 nan 0.000 0.447 39 Y N 1.739 122.025 120.300 -0.023 0.000 2.550 39 Y HA 0.298 4.846 4.550 -0.003 0.000 0.343 39 Y C -1.045 174.709 175.900 -0.242 0.000 1.245 39 Y CA -1.172 56.849 58.100 -0.132 0.000 1.462 39 Y CB -0.435 37.947 38.460 -0.129 0.000 1.340 39 Y HN 0.507 nan 8.280 nan 0.000 0.604 40 P HA -0.343 nan 4.420 nan 0.000 0.203 40 P C 1.436 178.508 177.300 -0.380 0.000 1.002 40 P CA 2.839 65.665 63.100 -0.457 0.000 0.964 40 P CB -0.111 31.005 31.700 -0.974 0.000 0.727 41 M N -1.026 118.222 119.600 -0.587 0.000 2.240 41 M HA -0.223 4.254 4.480 -0.004 0.000 0.250 41 M C 1.150 177.362 176.300 -0.148 0.000 1.075 41 M CA 1.885 56.934 55.300 -0.418 0.000 1.072 41 M CB -1.776 30.599 32.600 -0.375 0.000 1.305 41 M HN -0.181 nan 8.290 nan 0.000 0.414 42 R N 1.568 122.034 120.500 -0.057 0.000 2.402 42 R HA 0.301 4.639 4.340 -0.004 0.000 0.331 42 R C -0.037 176.295 176.300 0.053 0.000 1.040 42 R CA 0.155 56.286 56.100 0.051 0.000 0.980 42 R CB 0.362 30.716 30.300 0.090 0.000 0.967 42 R HN 0.510 nan 8.270 nan 0.000 0.440 43 S N 0.586 116.331 115.700 0.075 0.000 4.006 43 S HA 0.112 4.580 4.470 -0.004 0.000 0.292 43 S C -0.188 174.495 174.600 0.139 0.000 1.069 43 S CA -0.563 57.692 58.200 0.092 0.000 1.237 43 S CB 0.473 63.704 63.200 0.052 0.000 1.706 43 S HN 0.821 nan 8.310 nan 0.000 0.569 44 H N -0.986 118.110 119.070 0.044 0.000 3.622 44 H HA 0.387 4.941 4.556 -0.004 0.000 0.259 44 H C 1.127 176.478 175.328 0.038 0.000 1.145 44 H CA 0.738 56.812 56.048 0.043 0.000 1.178 44 H CB 0.454 30.224 29.762 0.014 0.000 1.542 44 H HN 0.458 nan 8.280 nan 0.000 0.586 45 T N 0.744 115.411 114.554 0.187 0.000 2.962 45 T HA -0.141 4.207 4.350 -0.004 0.000 0.270 45 T C 2.145 176.934 174.700 0.148 0.000 1.088 45 T CA 1.246 63.422 62.100 0.127 0.000 1.127 45 T CB -0.206 68.701 68.868 0.064 0.000 0.883 45 T HN 0.373 nan 8.240 nan 0.000 0.493 46 V N 1.020 121.039 119.914 0.176 0.000 2.295 46 V HA 0.030 4.147 4.120 -0.004 0.000 0.246 46 V C 2.424 178.683 176.094 0.276 0.000 1.049 46 V CA 1.366 63.834 62.300 0.280 0.000 1.024 46 V CB -1.576 30.537 31.823 0.483 0.000 0.648 46 V HN 0.378 nan 8.190 nan 0.000 0.447 47 A N 0.803 123.744 122.820 0.201 0.000 2.121 47 A HA 0.474 4.792 4.320 -0.004 0.000 0.204 47 A C 1.229 178.932 177.584 0.199 0.000 1.365 47 A CA 0.778 52.917 52.037 0.170 0.000 1.070 47 A CB -1.525 17.478 19.000 0.005 0.000 0.756 47 A HN 1.229 nan 8.150 nan 0.000 0.521 48 A N -0.156 122.788 122.820 0.206 0.000 2.910 48 A HA 0.492 4.810 4.320 -0.004 0.000 0.316 48 A C 0.923 178.637 177.584 0.217 0.000 1.493 48 A CA -0.507 51.646 52.037 0.193 0.000 1.150 48 A CB -0.047 19.046 19.000 0.156 0.000 1.159 48 A HN 0.537 nan 8.150 nan 0.000 0.526 49 Q N 1.682 121.628 119.800 0.243 0.000 1.806 49 Q HA 0.000 4.338 4.340 -0.004 0.000 0.277 49 Q C 2.200 178.370 176.000 0.284 0.000 0.993 49 Q CA 2.204 58.169 55.803 0.271 0.000 0.888 49 Q CB -0.792 28.114 28.738 0.281 0.000 0.941 49 Q HN 0.806 nan 8.270 nan 0.000 0.420 50 G N -0.670 108.319 108.800 0.314 0.000 3.248 50 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.228 50 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.228 50 G C 0.528 175.532 174.900 0.174 0.000 1.100 50 G CA 1.040 46.316 45.100 0.294 0.000 0.750 50 G HN 0.763 nan 8.290 nan 0.000 1.046 51 G N -3.051 105.713 108.800 -0.059 0.000 2.322 51 G HA2 0.510 4.468 3.960 -0.004 0.000 0.295 51 G HA3 0.510 4.468 3.960 -0.004 0.000 0.295 51 G C -0.740 174.176 174.900 0.028 0.000 1.369 51 G CA 0.733 45.904 45.100 0.119 0.000 0.821 51 G HN 1.366 nan 8.290 nan 0.000 0.536 52 S N -0.040 115.757 115.700 0.161 0.000 2.475 52 S HA 0.677 5.145 4.470 -0.004 0.000 0.249 52 S C 0.705 175.313 174.600 0.013 0.000 1.298 52 S CA 0.649 58.896 58.200 0.078 0.000 1.125 52 S CB -0.106 63.173 63.200 0.133 0.000 1.054 52 S HN 1.895 nan 8.310 nan 0.000 0.484 53 A N 3.460 126.316 122.820 0.061 0.000 2.409 53 A HA 0.844 5.162 4.320 -0.004 0.000 0.246 53 A C 0.754 178.224 177.584 -0.191 0.000 1.099 53 A CA 0.228 52.373 52.037 0.180 0.000 0.789 53 A CB -0.031 19.102 19.000 0.223 0.000 1.053 53 A HN 1.937 nan 8.150 nan 0.000 0.503 54 A N -1.017 121.699 122.820 -0.172 0.000 2.428 54 A HA 0.519 4.837 4.320 -0.004 0.000 0.304 54 A C -0.882 176.760 177.584 0.097 0.000 1.085 54 A CA -0.171 51.682 52.037 -0.305 0.000 0.605 54 A CB -0.142 18.346 19.000 -0.854 0.000 1.393 54 A HN 1.460 nan 8.150 nan 0.000 0.541 55 V N 1.456 121.321 119.914 -0.082 0.000 2.425 55 V HA 0.448 4.566 4.120 -0.004 0.000 0.276 55 V C 1.016 177.137 176.094 0.044 0.000 1.017 55 V CA 0.823 63.022 62.300 -0.168 0.000 1.062 55 V CB -0.338 31.365 31.823 -0.200 0.000 0.997 55 V HN 1.373 nan 8.190 nan 0.000 0.476 56 A N 5.762 128.537 122.820 -0.075 0.000 2.951 56 A HA 0.830 5.148 4.320 -0.004 0.000 0.239 56 A C 0.009 177.518 177.584 -0.125 0.000 1.623 56 A CA -0.382 51.615 52.037 -0.066 0.000 0.868 56 A CB 0.879 19.747 19.000 -0.219 0.000 1.712 56 A HN 0.736 nan 8.150 nan 0.000 0.558 57 Q N -2.543 117.173 119.800 -0.139 0.000 2.893 57 Q HA 0.507 4.845 4.340 -0.004 0.000 0.331 57 Q C -1.399 174.504 176.000 -0.161 0.000 0.893 57 Q CA -0.711 55.021 55.803 -0.118 0.000 0.783 57 Q CB 1.650 30.344 28.738 -0.074 0.000 1.440 57 Q HN 0.793 nan 8.270 nan 0.000 0.508 58 D N -1.232 119.071 120.400 -0.161 0.000 4.684 58 D HA -0.138 4.500 4.640 -0.004 0.000 0.147 58 D C -0.012 176.156 176.300 -0.221 0.000 0.809 58 D CA 0.298 54.127 54.000 -0.285 0.000 0.956 58 D CB -1.187 39.351 40.800 -0.435 0.000 0.658 58 D HN 0.741 nan 8.370 nan 0.000 0.638 59 H N 1.190 120.215 119.070 -0.075 0.000 2.573 59 H HA 0.107 4.661 4.556 -0.004 0.000 0.279 59 H C 0.277 175.518 175.328 -0.144 0.000 1.066 59 H CA 1.475 57.467 56.048 -0.094 0.000 1.179 59 H CB -0.598 29.091 29.762 -0.121 0.000 1.303 59 H HN 0.281 nan 8.280 nan 0.000 0.626 60 D N -0.265 120.110 120.400 -0.041 0.000 2.670 60 D HA 0.007 4.645 4.640 -0.004 0.000 0.255 60 D C 0.351 176.701 176.300 0.084 0.000 1.286 60 D CA -0.416 53.564 54.000 -0.034 0.000 0.830 60 D CB -0.325 40.426 40.800 -0.082 0.000 1.065 60 D HN 0.072 nan 8.370 nan 0.000 0.486 61 S N -0.749 115.026 115.700 0.125 0.000 2.549 61 S HA -0.029 4.439 4.470 -0.004 0.000 0.278 61 S C 1.274 176.071 174.600 0.328 0.000 1.344 61 S CA -0.610 57.703 58.200 0.187 0.000 1.025 61 S CB 0.402 63.699 63.200 0.162 0.000 0.851 61 S HN 0.235 nan 8.310 nan 0.000 0.530 62 F N 2.476 122.536 119.950 0.183 0.000 2.345 62 F HA -0.483 4.041 4.527 -0.004 0.000 0.276 62 F C 2.473 178.454 175.800 0.302 0.000 1.160 62 F CA 3.074 61.202 58.000 0.213 0.000 1.439 62 F CB -1.087 37.823 39.000 -0.150 0.000 0.847 62 F HN 0.995 nan 8.300 nan 0.000 0.525 63 E N -1.123 119.416 120.200 0.565 0.000 2.351 63 E HA -0.412 3.936 4.350 -0.004 0.000 0.249 63 E C 1.900 178.661 176.600 0.268 0.000 1.062 63 E CA 2.545 59.152 56.400 0.345 0.000 1.066 63 E CB -1.583 28.220 29.700 0.171 0.000 0.955 63 E HN 0.690 nan 8.360 nan 0.000 0.504 64 Y N 0.277 120.698 120.300 0.202 0.000 2.242 64 Y HA -0.122 4.426 4.550 -0.004 0.000 0.291 64 Y C 2.639 178.687 175.900 0.246 0.000 1.137 64 Y CA 1.606 59.821 58.100 0.193 0.000 1.181 64 Y CB -0.777 37.773 38.460 0.150 0.000 0.989 64 Y HN 0.294 nan 8.280 nan 0.000 0.527 65 H N -0.550 118.682 119.070 0.270 0.000 2.312 65 H HA -0.171 4.383 4.556 -0.004 0.000 0.299 65 H C 1.846 177.169 175.328 -0.007 0.000 1.051 65 H CA 2.001 58.084 56.048 0.058 0.000 1.227 65 H CB -0.941 28.753 29.762 -0.114 0.000 1.389 65 H HN 0.149 nan 8.280 nan 0.000 0.524 66 F N -0.139 119.659 119.950 -0.254 0.000 2.204 66 F HA -0.260 4.264 4.527 -0.004 0.000 0.301 66 F C 2.696 178.411 175.800 -0.141 0.000 1.058 66 F CA 1.749 59.541 58.000 -0.346 0.000 1.313 66 F CB -0.945 37.726 39.000 -0.550 0.000 1.051 66 F HN 0.418 nan 8.300 nan 0.000 0.505 67 H N 0.245 119.351 119.070 0.060 0.000 2.276 67 H HA -0.108 4.446 4.556 -0.004 0.000 0.301 67 H C 1.909 177.216 175.328 -0.034 0.000 1.073 67 H CA 2.088 58.153 56.048 0.028 0.000 1.311 67 H CB -0.399 29.402 29.762 0.066 0.000 1.379 67 H HN 0.068 nan 8.280 nan 0.000 0.494 68 D N -0.899 119.498 120.400 -0.006 0.000 2.264 68 D HA -0.093 4.545 4.640 -0.004 0.000 0.208 68 D C 1.737 177.949 176.300 -0.146 0.000 0.966 68 D CA 1.360 55.315 54.000 -0.074 0.000 0.864 68 D CB -0.122 40.699 40.800 0.035 0.000 0.933 68 D HN 0.441 nan 8.370 nan 0.000 0.499 69 T N 0.487 114.896 114.554 -0.241 0.000 2.851 69 T HA -0.040 4.308 4.350 -0.004 0.000 0.262 69 T C 2.247 176.851 174.700 -0.160 0.000 1.043 69 T CA 0.483 62.430 62.100 -0.254 0.000 1.140 69 T CB 0.026 68.619 68.868 -0.458 0.000 0.872 69 T HN -0.005 nan 8.240 nan 0.000 0.446 70 V N 1.464 121.265 119.914 -0.188 0.000 2.871 70 V HA 0.087 4.205 4.120 -0.004 0.000 0.256 70 V C 2.706 178.604 176.094 -0.326 0.000 1.082 70 V CA 1.104 63.275 62.300 -0.215 0.000 1.105 70 V CB -0.973 30.706 31.823 -0.241 0.000 0.713 70 V HN 0.472 nan 8.190 nan 0.000 0.473 71 A N 0.877 123.508 122.820 -0.314 0.000 1.970 71 A HA 0.084 4.402 4.320 -0.004 0.000 0.216 71 A C 2.360 179.913 177.584 -0.052 0.000 1.170 71 A CA 1.412 53.305 52.037 -0.239 0.000 0.645 71 A CB -0.831 18.043 19.000 -0.210 0.000 0.816 71 A HN 0.489 nan 8.150 nan 0.000 0.447 72 G N -0.275 108.491 108.800 -0.056 0.000 2.422 72 G HA2 0.070 4.027 3.960 -0.004 0.000 0.218 72 G HA3 0.070 4.027 3.960 -0.004 0.000 0.218 72 G C 1.326 176.241 174.900 0.026 0.000 1.140 72 G CA 0.968 46.069 45.100 0.001 0.000 0.775 72 G HN 0.701 nan 8.290 nan 0.000 0.545 73 G N 0.182 108.987 108.800 0.008 0.000 2.882 73 G HA2 0.035 3.993 3.960 -0.004 0.000 0.206 73 G HA3 0.035 3.993 3.960 -0.004 0.000 0.206 73 G C 0.661 175.633 174.900 0.120 0.000 1.155 73 G CA 0.588 45.727 45.100 0.065 0.000 0.800 73 G HN 0.413 nan 8.290 nan 0.000 0.524 74 D N -0.239 120.240 120.400 0.132 0.000 2.764 74 D HA -0.232 4.406 4.640 -0.004 0.000 0.225 74 D C 0.240 176.801 176.300 0.435 0.000 1.190 74 D CA 0.789 54.957 54.000 0.280 0.000 0.612 74 D CB -0.892 40.039 40.800 0.218 0.000 1.024 74 D HN 0.567 nan 8.370 nan 0.000 0.411 75 W N -1.682 119.676 121.300 0.096 0.000 5.361 75 W HA -0.279 4.379 4.660 -0.003 0.000 0.385 75 W C 0.117 176.700 176.519 0.108 0.000 1.458 75 W CA 0.432 57.834 57.345 0.095 0.000 0.922 75 W CB -1.753 27.750 29.460 0.073 0.000 2.606 75 W HN 0.374 nan 8.180 nan 0.000 1.450 76 L N 1.597 122.993 121.223 0.289 0.000 2.502 76 L HA 0.487 4.825 4.340 -0.004 0.000 0.249 76 L C 0.231 177.237 176.870 0.227 0.000 1.446 76 L CA 0.167 55.136 54.840 0.215 0.000 0.887 76 L CB 0.117 42.333 42.059 0.261 0.000 1.126 76 L HN 0.188 nan 8.230 nan 0.000 0.509 77 C N -1.140 118.280 119.300 0.200 0.000 3.069 77 C HA 0.207 4.665 4.460 -0.004 0.000 0.309 77 C C -0.094 175.026 174.990 0.217 0.000 1.334 77 C CA -1.126 58.123 59.018 0.385 0.000 1.195 77 C CB 1.126 29.150 27.740 0.472 0.000 1.401 77 C HN 0.641 nan 8.230 nan 0.000 0.425 78 E N 0.688 121.017 120.200 0.214 0.000 1.852 78 E HA 0.163 4.510 4.350 -0.004 0.000 0.276 78 E C 1.123 177.791 176.600 0.113 0.000 1.163 78 E CA -0.021 56.460 56.400 0.135 0.000 1.117 78 E CB 0.078 29.848 29.700 0.118 0.000 1.124 78 E HN 0.549 nan 8.360 nan 0.000 0.458 79 Q N 1.353 121.206 119.800 0.088 0.000 2.534 79 Q HA -0.243 4.095 4.340 -0.004 0.000 0.218 79 Q C 1.158 177.207 176.000 0.083 0.000 0.989 79 Q CA 1.044 56.880 55.803 0.054 0.000 0.903 79 Q CB 0.092 28.816 28.738 -0.022 0.000 0.942 79 Q HN 0.562 nan 8.270 nan 0.000 0.501 80 D N -0.379 120.077 120.400 0.093 0.000 2.162 80 D HA -0.076 4.562 4.640 -0.004 0.000 0.205 80 D C 1.800 178.185 176.300 0.141 0.000 0.964 80 D CA 0.588 54.648 54.000 0.101 0.000 0.847 80 D CB 0.383 41.232 40.800 0.080 0.000 0.988 80 D HN 0.075 nan 8.370 nan 0.000 0.480 81 V N 1.180 121.172 119.914 0.130 0.000 2.324 81 V HA -0.259 3.859 4.120 -0.004 0.000 0.250 81 V C 2.741 178.990 176.094 0.259 0.000 1.060 81 V CA 1.302 63.692 62.300 0.151 0.000 1.042 81 V CB -0.582 31.291 31.823 0.084 0.000 0.650 81 V HN 0.104 nan 8.190 nan 0.000 0.450 82 V N 0.212 120.270 119.914 0.240 0.000 2.427 82 V HA -0.246 3.872 4.120 -0.004 0.000 0.248 82 V C 2.400 178.683 176.094 0.314 0.000 1.051 82 V CA 2.088 64.601 62.300 0.354 0.000 1.048 82 V CB -0.748 31.216 31.823 0.236 0.000 0.666 82 V HN 0.659 nan 8.190 nan 0.000 0.456 83 D N -0.382 120.155 120.400 0.228 0.000 2.104 83 D HA -0.275 4.363 4.640 -0.004 0.000 0.194 83 D C 2.075 178.439 176.300 0.107 0.000 0.994 83 D CA 1.928 56.034 54.000 0.176 0.000 0.830 83 D CB -0.037 40.810 40.800 0.079 0.000 0.959 83 D HN 0.547 nan 8.370 nan 0.000 0.452 84 Y N 0.375 120.716 120.300 0.068 0.000 2.163 84 Y HA -0.220 4.328 4.550 -0.004 0.000 0.288 84 Y C 2.203 178.298 175.900 0.326 0.000 1.136 84 Y CA 1.973 60.161 58.100 0.148 0.000 1.147 84 Y CB -0.744 37.821 38.460 0.175 0.000 0.987 84 Y HN -0.039 nan 8.280 nan 0.000 0.509 85 F N 1.333 121.515 119.950 0.387 0.000 2.043 85 F HA -0.272 4.253 4.527 -0.004 0.000 0.297 85 F C 1.984 177.862 175.800 0.131 0.000 1.118 85 F CA 2.404 60.564 58.000 0.267 0.000 1.202 85 F CB -1.314 37.798 39.000 0.186 0.000 0.965 85 F HN -0.057 nan 8.300 nan 0.000 0.482 86 V N -1.975 117.669 119.914 -0.449 0.000 3.630 86 V HA -0.000 4.118 4.120 -0.004 0.000 0.273 86 V C 1.475 177.490 176.094 -0.131 0.000 1.248 86 V CA 1.331 63.247 62.300 -0.641 0.000 1.170 86 V CB -1.482 29.820 31.823 -0.868 0.000 0.899 86 V HN 0.394 nan 8.190 nan 0.000 0.457 87 H N -0.586 118.386 119.070 -0.163 0.000 2.553 87 H HA 0.307 4.861 4.556 -0.004 0.000 0.276 87 H C 1.889 176.891 175.328 -0.543 0.000 0.979 87 H CA 1.349 57.248 56.048 -0.248 0.000 1.268 87 H CB 0.185 29.703 29.762 -0.408 0.000 1.450 87 H HN 0.526 nan 8.280 nan 0.000 0.527 88 H N -2.219 116.807 119.070 -0.073 0.000 2.874 88 H HA 0.100 4.654 4.556 -0.003 0.000 0.264 88 H C 1.879 177.181 175.328 -0.043 0.000 1.007 88 H CA 0.287 56.279 56.048 -0.093 0.000 1.207 88 H CB -0.083 29.547 29.762 -0.220 0.000 1.487 88 H HN 0.307 nan 8.280 nan 0.000 0.505 89 C N 2.295 121.597 119.300 0.004 0.000 2.432 89 C HA -0.044 4.414 4.460 -0.004 0.000 0.277 89 C C -0.211 174.707 174.990 -0.121 0.000 1.249 89 C CA 0.581 59.579 59.018 -0.033 0.000 1.725 89 C CB -1.046 26.610 27.740 -0.140 0.000 2.028 89 C HN 0.284 nan 8.230 nan 0.000 0.477 90 P HA -0.167 nan 4.420 nan 0.000 0.219 90 P C 1.672 178.934 177.300 -0.064 0.000 1.151 90 P CA 3.153 66.178 63.100 -0.125 0.000 0.850 90 P CB -0.307 31.352 31.700 -0.069 0.000 0.784 91 T N -3.530 111.016 114.554 -0.014 0.000 2.770 91 T HA -0.080 4.268 4.350 -0.004 0.000 0.258 91 T C 1.640 176.362 174.700 0.037 0.000 1.039 91 T CA 0.786 62.903 62.100 0.028 0.000 1.143 91 T CB -1.026 67.877 68.868 0.058 0.000 0.866 91 T HN 0.187 nan 8.240 nan 0.000 0.428 92 E N 1.019 121.246 120.200 0.045 0.000 2.136 92 E HA -0.205 4.143 4.350 -0.004 0.000 0.202 92 E C 2.262 178.916 176.600 0.090 0.000 1.019 92 E CA 1.593 58.052 56.400 0.098 0.000 0.819 92 E CB -0.360 29.394 29.700 0.091 0.000 0.739 92 E HN 0.385 nan 8.360 nan 0.000 0.458 93 M N 0.231 119.749 119.600 -0.137 0.000 2.080 93 M HA -0.128 4.349 4.480 -0.004 0.000 0.260 93 M C 2.684 179.077 176.300 0.155 0.000 1.068 93 M CA 2.068 57.198 55.300 -0.285 0.000 1.109 93 M CB -1.633 30.228 32.600 -1.231 0.000 1.342 93 M HN 0.229 nan 8.290 nan 0.000 0.405 94 T N -2.442 112.199 114.554 0.144 0.000 3.088 94 T HA -0.086 4.262 4.350 -0.004 0.000 0.259 94 T C 1.657 176.463 174.700 0.178 0.000 1.122 94 T CA 0.884 63.109 62.100 0.208 0.000 1.095 94 T CB -0.162 68.793 68.868 0.145 0.000 0.930 94 T HN 0.520 nan 8.240 nan 0.000 0.508 95 Q N 0.583 120.483 119.800 0.168 0.000 2.187 95 Q HA 0.135 4.473 4.340 -0.004 0.000 0.199 95 Q C 2.018 178.160 176.000 0.236 0.000 0.957 95 Q CA 0.672 56.549 55.803 0.123 0.000 0.857 95 Q CB -0.226 28.616 28.738 0.174 0.000 0.929 95 Q HN 0.558 nan 8.270 nan 0.000 0.453 96 L N 0.954 122.424 121.223 0.412 0.000 2.622 96 L HA -0.005 4.333 4.340 -0.004 0.000 0.233 96 L C 2.087 179.183 176.870 0.378 0.000 1.156 96 L CA 0.537 55.679 54.840 0.502 0.000 0.866 96 L CB -0.192 42.285 42.059 0.697 0.000 0.980 96 L HN 0.343 nan 8.230 nan 0.000 0.448 97 E N 0.264 120.675 120.200 0.353 0.000 2.474 97 E HA -0.082 4.266 4.350 -0.004 0.000 0.195 97 E C 1.687 178.352 176.600 0.108 0.000 1.039 97 E CA 0.129 56.682 56.400 0.256 0.000 0.881 97 E CB 0.582 30.461 29.700 0.297 0.000 0.970 97 E HN 0.370 nan 8.360 nan 0.000 0.486 98 L N -0.943 120.311 121.223 0.052 0.000 2.347 98 L HA 0.198 4.536 4.340 -0.004 0.000 0.196 98 L C 1.670 178.482 176.870 -0.096 0.000 1.072 98 L CA 1.160 55.939 54.840 -0.103 0.000 0.817 98 L CB -0.732 41.160 42.059 -0.277 0.000 1.029 98 L HN 0.088 nan 8.230 nan 0.000 0.478 99 W N 0.906 122.228 121.300 0.037 0.000 2.363 99 W HA 0.194 4.851 4.660 -0.004 0.000 0.296 99 W C 1.078 177.591 176.519 -0.009 0.000 1.212 99 W CA 1.077 58.431 57.345 0.015 0.000 1.260 99 W CB -0.135 29.338 29.460 0.022 0.000 1.131 99 W HN 0.402 nan 8.180 nan 0.000 0.530 100 G N -0.879 108.041 108.800 0.200 0.000 2.511 100 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.230 100 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.230 100 G C -1.443 173.431 174.900 -0.043 0.000 1.264 100 G CA -0.954 44.183 45.100 0.062 0.000 0.866 100 G HN 0.115 nan 8.290 nan 0.000 0.523 101 C N 2.307 121.520 119.300 -0.143 0.000 2.455 101 C HA 0.878 5.336 4.460 -0.004 0.000 0.320 101 C C -1.924 172.767 174.990 -0.497 0.000 1.226 101 C CA -1.909 56.866 59.018 -0.404 0.000 1.569 101 C CB 1.682 29.003 27.740 -0.698 0.000 2.200 101 C HN 0.461 nan 8.230 nan 0.000 0.491 102 P HA 0.165 nan 4.420 nan 0.000 0.232 102 P C -0.998 176.166 177.300 -0.226 0.000 1.814 102 P CA -0.025 62.856 63.100 -0.364 0.000 1.085 102 P CB -0.425 30.972 31.700 -0.506 0.000 1.901 103 W N 1.567 122.878 121.300 0.018 0.000 2.356 103 W HA 0.136 4.794 4.660 -0.004 0.000 0.311 103 W C 0.579 177.045 176.519 -0.089 0.000 1.328 103 W CA -0.628 56.737 57.345 0.033 0.000 1.251 103 W CB 0.494 30.047 29.460 0.154 0.000 1.280 103 W HN 0.199 nan 8.180 nan 0.000 0.524 104 S N 3.757 119.450 115.700 -0.012 0.000 2.552 104 S HA 0.193 4.661 4.470 -0.004 0.000 0.289 104 S C 0.296 174.846 174.600 -0.083 0.000 1.304 104 S CA -0.325 57.732 58.200 -0.239 0.000 1.063 104 S CB 0.648 63.379 63.200 -0.781 0.000 0.848 104 S HN 0.460 nan 8.310 nan 0.000 0.499 105 R N 0.821 121.311 120.500 -0.015 0.000 3.151 105 R HA 0.639 4.977 4.340 -0.004 0.000 0.231 105 R C 0.089 176.412 176.300 0.037 0.000 1.511 105 R CA -1.072 55.049 56.100 0.034 0.000 1.047 105 R CB 0.844 31.169 30.300 0.042 0.000 1.565 105 R HN 0.759 nan 8.270 nan 0.000 0.513 106 R N -0.434 120.080 120.500 0.023 0.000 2.856 106 R HA 0.497 4.834 4.340 -0.004 0.000 0.258 106 R C -2.210 174.095 176.300 0.008 0.000 1.066 106 R CA -1.752 54.357 56.100 0.015 0.000 1.045 106 R CB 0.391 30.689 30.300 -0.005 0.000 1.178 106 R HN 0.199 nan 8.270 nan 0.000 0.499 107 P HA -0.115 nan 4.420 nan 0.000 0.301 107 P C -0.766 176.534 177.300 -0.000 0.000 1.445 107 P CA 1.219 64.321 63.100 0.003 0.000 0.741 107 P CB -0.108 31.594 31.700 0.002 0.000 1.426 108 D N -4.493 115.906 120.400 -0.001 0.000 2.059 108 D HA 0.048 4.685 4.640 -0.004 0.000 0.398 108 D C 1.173 177.474 176.300 0.002 0.000 1.003 108 D CA 0.857 54.856 54.000 -0.001 0.000 0.916 108 D CB 0.016 40.812 40.800 -0.006 0.000 1.647 108 D HN 0.141 nan 8.370 nan 0.000 0.529 109 G N 1.065 109.868 108.800 0.005 0.000 2.227 109 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.168 109 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.168 109 G C 0.088 174.999 174.900 0.019 0.000 1.006 109 G CA 0.251 45.360 45.100 0.014 0.000 0.684 109 G HN 0.828 nan 8.290 nan 0.000 0.489 110 S N 0.934 116.637 115.700 0.004 0.000 2.512 110 S HA 0.602 5.070 4.470 -0.004 0.000 0.291 110 S C 0.534 175.114 174.600 -0.033 0.000 1.151 110 S CA -0.077 58.120 58.200 -0.006 0.000 1.120 110 S CB 1.470 64.656 63.200 -0.022 0.000 1.029 110 S HN 1.404 nan 8.310 nan 0.000 0.485 111 V N 3.565 123.469 119.914 -0.018 0.000 3.205 111 V HA -0.189 3.929 4.120 -0.004 0.000 0.275 111 V C 0.815 176.825 176.094 -0.140 0.000 1.469 111 V CA 0.768 63.029 62.300 -0.066 0.000 1.464 111 V CB -1.015 30.700 31.823 -0.180 0.000 0.804 111 V HN 0.957 nan 8.190 nan 0.000 0.417 112 N N 3.452 122.133 118.700 -0.032 0.000 2.456 112 N HA 0.587 5.324 4.740 -0.004 0.000 0.288 112 N C -0.485 174.986 175.510 -0.065 0.000 1.059 112 N CA -0.336 52.683 53.050 -0.051 0.000 0.946 112 N CB 2.014 40.522 38.487 0.034 0.000 1.150 112 N HN 0.651 nan 8.380 nan 0.000 0.479 113 V N 1.026 120.766 119.914 -0.290 0.000 2.881 113 V HA 0.684 4.802 4.120 -0.004 0.000 0.316 113 V C 0.647 176.468 176.094 -0.455 0.000 1.070 113 V CA -0.760 61.234 62.300 -0.510 0.000 0.976 113 V CB 1.950 33.387 31.823 -0.643 0.000 1.038 113 V HN 0.622 nan 8.190 nan 0.000 0.446 114 R N 1.401 121.541 120.500 -0.601 0.000 1.961 114 R HA 0.721 5.059 4.340 -0.004 0.000 0.114 114 R C -0.406 175.774 176.300 -0.200 0.000 1.571 114 R CA -0.860 55.019 56.100 -0.368 0.000 1.654 114 R CB 0.457 30.515 30.300 -0.403 0.000 1.262 114 R HN 0.717 nan 8.270 nan 0.000 0.547 115 R N -0.926 119.517 120.500 -0.095 0.000 2.663 115 R HA 0.281 4.619 4.340 -0.004 0.000 0.267 115 R C -0.857 175.513 176.300 0.116 0.000 1.038 115 R CA -0.405 55.697 56.100 0.003 0.000 0.886 115 R CB 1.526 31.811 30.300 -0.026 0.000 1.249 115 R HN 0.329 nan 8.270 nan 0.000 0.463 116 F N -0.500 119.431 119.950 -0.032 0.000 1.939 116 F HA 0.333 4.858 4.527 -0.003 0.000 0.225 116 F C 1.377 177.178 175.800 0.002 0.000 1.213 116 F CA 0.612 58.608 58.000 -0.007 0.000 1.303 116 F CB 0.582 39.594 39.000 0.019 0.000 1.808 116 F HN 0.661 nan 8.300 nan 0.000 0.329 117 G N 0.020 108.974 108.800 0.257 0.000 4.125 117 G HA2 0.452 4.410 3.960 -0.004 0.000 0.301 117 G HA3 0.452 4.410 3.960 -0.004 0.000 0.301 117 G C -0.273 174.675 174.900 0.080 0.000 1.273 117 G CA 0.071 45.248 45.100 0.128 0.000 1.095 117 G HN 0.995 nan 8.290 nan 0.000 0.582 118 G N 0.095 108.929 108.800 0.057 0.000 3.224 118 G HA2 0.271 4.229 3.960 -0.004 0.000 0.684 118 G HA3 0.271 4.229 3.960 -0.004 0.000 0.684 118 G C -0.983 173.949 174.900 0.054 0.000 1.180 118 G CA -0.318 44.806 45.100 0.040 0.000 1.099 118 G HN 0.895 nan 8.290 nan 0.000 0.476 119 M N 2.036 121.660 119.600 0.041 0.000 2.298 119 M HA 0.465 4.943 4.480 -0.004 0.000 0.255 119 M C 0.638 176.956 176.300 0.031 0.000 1.021 119 M CA -0.771 54.562 55.300 0.055 0.000 0.968 119 M CB 1.134 33.773 32.600 0.066 0.000 2.037 119 M HN 0.331 nan 8.290 nan 0.000 0.478 120 K N 3.288 123.718 120.400 0.049 0.000 2.025 120 K HA 0.142 4.460 4.320 -0.004 0.000 0.207 120 K C 0.411 177.007 176.600 -0.008 0.000 1.049 120 K CA 1.442 57.744 56.287 0.025 0.000 0.933 120 K CB -0.047 32.493 32.500 0.066 0.000 0.714 120 K HN 0.691 nan 8.250 nan 0.000 0.438 121 I N 2.464 123.026 120.570 -0.012 0.000 3.764 121 I HA 0.031 4.199 4.170 -0.004 0.000 0.336 121 I C -0.940 175.142 176.117 -0.057 0.000 1.465 121 I CA -0.279 60.992 61.300 -0.048 0.000 1.221 121 I CB -0.904 37.044 38.000 -0.088 0.000 1.348 121 I HN 0.174 nan 8.210 nan 0.000 0.432 122 E N 3.167 123.337 120.200 -0.050 0.000 2.497 122 E HA -0.237 4.111 4.350 -0.004 0.000 0.223 122 E C -0.184 176.343 176.600 -0.121 0.000 1.892 122 E CA 0.187 56.541 56.400 -0.078 0.000 0.805 122 E CB -1.023 28.628 29.700 -0.082 0.000 0.957 122 E HN 0.813 nan 8.360 nan 0.000 0.326 123 R N 0.383 120.818 120.500 -0.109 0.000 3.207 123 R HA 0.374 4.712 4.340 -0.004 0.000 0.238 123 R C -1.241 175.014 176.300 -0.074 0.000 1.724 123 R CA -0.685 55.321 56.100 -0.158 0.000 1.079 123 R CB 0.801 30.987 30.300 -0.190 0.000 1.503 123 R HN 0.150 nan 8.270 nan 0.000 0.471 124 T N 0.547 115.014 114.554 -0.146 0.000 2.864 124 T HA 0.614 4.962 4.350 -0.004 0.000 0.289 124 T C -1.193 173.415 174.700 -0.152 0.000 1.082 124 T CA -0.582 61.523 62.100 0.008 0.000 1.009 124 T CB 1.240 70.131 68.868 0.039 0.000 1.234 124 T HN 0.371 nan 8.240 nan 0.000 0.526 125 W N 1.438 122.646 121.300 -0.153 0.000 2.799 125 W HA 0.797 5.455 4.660 -0.003 0.000 0.349 125 W C -0.447 176.140 176.519 0.112 0.000 1.100 125 W CA -0.976 56.307 57.345 -0.103 0.000 1.174 125 W CB 0.884 30.203 29.460 -0.235 0.000 1.427 125 W HN 0.805 nan 8.180 nan 0.000 0.547 126 F N -1.692 118.382 119.950 0.207 0.000 3.306 126 F HA 0.846 5.371 4.527 -0.004 0.000 0.326 126 F C -0.770 175.368 175.800 0.564 0.000 1.169 126 F CA -1.573 56.621 58.000 0.324 0.000 0.883 126 F CB 1.394 40.530 39.000 0.227 0.000 1.505 126 F HN 0.476 nan 8.300 nan 0.000 0.504 127 A N 1.318 124.313 122.820 0.292 0.000 2.778 127 A HA 0.655 4.973 4.320 -0.004 0.000 0.249 127 A C 0.125 177.739 177.584 0.050 0.000 1.317 127 A CA 0.182 52.295 52.037 0.127 0.000 1.170 127 A CB -0.434 18.791 19.000 0.376 0.000 1.341 127 A HN 2.750 nan 8.150 nan 0.000 0.785 128 A N 0.572 123.287 122.820 -0.175 0.000 5.821 128 A HA -0.240 4.078 4.320 -0.004 0.000 0.282 128 A C 1.047 178.732 177.584 0.169 0.000 2.032 128 A CA 1.201 53.247 52.037 0.015 0.000 0.715 128 A CB -1.221 17.799 19.000 0.034 0.000 1.178 128 A HN 1.218 nan 8.150 nan 0.000 0.370 129 D N 0.224 120.718 120.400 0.157 0.000 2.325 129 D HA 0.127 4.765 4.640 -0.004 0.000 0.225 129 D C 0.519 176.906 176.300 0.146 0.000 1.096 129 D CA 0.700 54.817 54.000 0.195 0.000 0.844 129 D CB -0.247 40.682 40.800 0.214 0.000 0.925 129 D HN 0.460 nan 8.370 nan 0.000 0.513 130 K N -0.030 120.424 120.400 0.091 0.000 3.084 130 K HA 0.155 4.473 4.320 -0.004 0.000 0.210 130 K C 0.910 177.486 176.600 -0.041 0.000 1.137 130 K CA -0.164 56.085 56.287 -0.063 0.000 1.010 130 K CB 1.142 33.421 32.500 -0.368 0.000 0.806 130 K HN -0.137 nan 8.250 nan 0.000 0.460 131 T N 0.122 114.787 114.554 0.185 0.000 2.668 131 T HA -0.117 4.231 4.350 -0.004 0.000 0.262 131 T C 1.950 176.754 174.700 0.174 0.000 1.045 131 T CA 1.883 64.138 62.100 0.259 0.000 1.152 131 T CB -0.164 68.969 68.868 0.441 0.000 0.864 131 T HN 0.553 nan 8.240 nan 0.000 0.419 132 G N 0.082 108.998 108.800 0.193 0.000 2.498 132 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.219 132 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.219 132 G C 1.262 176.247 174.900 0.142 0.000 1.119 132 G CA 0.276 45.474 45.100 0.162 0.000 0.766 132 G HN 0.481 nan 8.290 nan 0.000 0.552 133 F N 0.410 120.339 119.950 -0.034 0.000 2.317 133 F HA 0.218 4.743 4.527 -0.003 0.000 0.293 133 F C 2.388 178.174 175.800 -0.023 0.000 1.085 133 F CA 0.839 58.800 58.000 -0.065 0.000 1.390 133 F CB -0.019 38.834 39.000 -0.246 0.000 1.077 133 F HN 0.278 nan 8.300 nan 0.000 0.517 134 H N -1.040 117.973 119.070 -0.096 0.000 2.529 134 H HA 0.017 4.571 4.556 -0.004 0.000 0.277 134 H C 2.143 177.364 175.328 -0.178 0.000 0.999 134 H CA 0.956 56.871 56.048 -0.222 0.000 1.256 134 H CB 0.089 29.751 29.762 -0.166 0.000 1.402 134 H HN 0.304 nan 8.280 nan 0.000 0.566 135 M N 0.380 119.967 119.600 -0.023 0.000 2.098 135 M HA -0.088 4.390 4.480 -0.004 0.000 0.262 135 M C 1.631 177.919 176.300 -0.020 0.000 1.072 135 M CA 1.099 56.392 55.300 -0.012 0.000 1.133 135 M CB 0.155 32.794 32.600 0.065 0.000 1.344 135 M HN 0.335 nan 8.290 nan 0.000 0.414 136 L N -0.465 120.734 121.223 -0.039 0.000 2.622 136 L HA -0.110 4.228 4.340 -0.004 0.000 0.233 136 L C 1.669 178.443 176.870 -0.160 0.000 1.156 136 L CA 1.544 56.335 54.840 -0.082 0.000 0.866 136 L CB -0.900 41.110 42.059 -0.080 0.000 0.980 136 L HN 0.363 nan 8.230 nan 0.000 0.448 137 H N -1.946 117.024 119.070 -0.167 0.000 2.430 137 H HA 0.120 4.674 4.556 -0.003 0.000 0.297 137 H C 1.598 176.894 175.328 -0.053 0.000 1.016 137 H CA 1.253 57.230 56.048 -0.119 0.000 1.294 137 H CB 0.204 29.790 29.762 -0.294 0.000 1.465 137 H HN 0.248 nan 8.280 nan 0.000 0.547 138 T N 2.143 116.721 114.554 0.041 0.000 2.869 138 T HA -0.102 4.246 4.350 -0.004 0.000 0.270 138 T C 2.201 176.884 174.700 -0.029 0.000 1.082 138 T CA 0.857 62.961 62.100 0.007 0.000 1.123 138 T CB -0.175 68.686 68.868 -0.012 0.000 0.856 138 T HN 0.161 nan 8.240 nan 0.000 0.499 139 L N -0.597 120.599 121.223 -0.046 0.000 2.084 139 L HA 0.167 4.505 4.340 -0.004 0.000 0.202 139 L C 2.118 178.984 176.870 -0.007 0.000 1.074 139 L CA 0.848 55.632 54.840 -0.094 0.000 0.757 139 L CB -0.541 41.469 42.059 -0.081 0.000 0.918 139 L HN 0.153 nan 8.230 nan 0.000 0.444 140 F N 0.847 120.722 119.950 -0.125 0.000 2.722 140 F HA -0.080 4.445 4.527 -0.004 0.000 0.298 140 F C 1.995 177.762 175.800 -0.055 0.000 1.175 140 F CA 0.949 58.889 58.000 -0.101 0.000 1.462 140 F CB -0.374 38.535 39.000 -0.152 0.000 1.111 140 F HN 0.131 nan 8.300 nan 0.000 0.592 141 Q N -1.407 118.322 119.800 -0.120 0.000 2.247 141 Q HA 0.091 4.429 4.340 -0.004 0.000 0.211 141 Q C 1.080 177.032 176.000 -0.080 0.000 0.861 141 Q CA 0.683 56.394 55.803 -0.154 0.000 0.949 141 Q CB 0.589 29.298 28.738 -0.049 0.000 1.115 141 Q HN 0.253 nan 8.270 nan 0.000 0.507 142 T N -1.218 113.294 114.554 -0.071 0.000 2.955 142 T HA -0.013 4.335 4.350 -0.004 0.000 0.251 142 T C 1.650 176.325 174.700 -0.042 0.000 1.002 142 T CA 0.501 62.581 62.100 -0.034 0.000 0.970 142 T CB 0.365 69.149 68.868 -0.140 0.000 1.091 142 T HN 0.126 nan 8.240 nan 0.000 0.495 143 S N 2.466 118.135 115.700 -0.051 0.000 2.354 143 S HA -0.120 4.348 4.470 -0.004 0.000 0.219 143 S C 2.108 176.725 174.600 0.028 0.000 1.035 143 S CA 1.349 59.554 58.200 0.009 0.000 1.037 143 S CB -0.651 62.610 63.200 0.103 0.000 0.956 143 S HN 0.303 nan 8.310 nan 0.000 0.428 144 L N 2.260 123.457 121.223 -0.043 0.000 2.197 144 L HA -0.135 4.203 4.340 -0.004 0.000 0.215 144 L C 2.480 179.362 176.870 0.020 0.000 1.095 144 L CA 2.509 57.323 54.840 -0.043 0.000 0.764 144 L CB -1.208 40.757 42.059 -0.157 0.000 0.897 144 L HN 0.658 nan 8.230 nan 0.000 0.436 145 Q N -1.491 118.348 119.800 0.065 0.000 2.368 145 Q HA -0.181 4.157 4.340 -0.004 0.000 0.210 145 Q C -0.493 175.697 176.000 0.317 0.000 0.982 145 Q CA 0.931 56.834 55.803 0.167 0.000 0.884 145 Q CB 0.050 28.919 28.738 0.217 0.000 0.933 145 Q HN 0.433 nan 8.270 nan 0.000 0.460 146 F N -0.236 119.722 119.950 0.013 0.000 2.671 146 F HA 0.292 4.816 4.527 -0.004 0.000 0.332 146 F C -1.853 173.958 175.800 0.018 0.000 1.189 146 F CA -2.458 55.555 58.000 0.021 0.000 0.988 146 F CB 1.975 40.994 39.000 0.032 0.000 1.258 146 F HN -0.109 nan 8.300 nan 0.000 0.471 147 P HA -0.289 nan 4.420 nan 0.000 0.218 147 P C 0.941 178.275 177.300 0.057 0.000 1.150 147 P CA 1.657 64.749 63.100 -0.014 0.000 0.841 147 P CB -0.019 31.628 31.700 -0.089 0.000 0.784 148 Q N 0.026 119.893 119.800 0.112 0.000 2.576 148 Q HA -0.050 4.288 4.340 -0.004 0.000 0.218 148 Q C 0.863 176.934 176.000 0.118 0.000 0.983 148 Q CA 0.677 56.560 55.803 0.132 0.000 0.920 148 Q CB -0.897 27.963 28.738 0.203 0.000 0.973 148 Q HN 0.344 nan 8.270 nan 0.000 0.528 149 I N 1.966 122.605 120.570 0.115 0.000 2.802 149 I HA 0.109 4.276 4.170 -0.004 0.000 0.307 149 I C -0.302 175.869 176.117 0.089 0.000 1.232 149 I CA -0.851 60.506 61.300 0.095 0.000 1.060 149 I CB 0.385 38.443 38.000 0.097 0.000 1.866 149 I HN 0.017 nan 8.210 nan 0.000 0.568 150 Q N 4.944 124.803 119.800 0.099 0.000 2.371 150 Q HA 0.038 4.376 4.340 -0.004 0.000 0.254 150 Q C 0.164 176.235 176.000 0.118 0.000 1.264 150 Q CA 0.172 56.041 55.803 0.108 0.000 0.904 150 Q CB 0.116 28.951 28.738 0.161 0.000 1.507 150 Q HN 0.480 nan 8.270 nan 0.000 0.495 151 R N 2.454 123.004 120.500 0.084 0.000 2.340 151 R HA 0.306 4.644 4.340 -0.004 0.000 0.300 151 R C -0.865 175.455 176.300 0.034 0.000 1.069 151 R CA -0.428 55.721 56.100 0.082 0.000 0.984 151 R CB 0.536 30.887 30.300 0.086 0.000 1.003 151 R HN 0.313 nan 8.270 nan 0.000 0.459 152 F N 2.715 122.586 119.950 -0.132 0.000 2.371 152 F HA 0.234 4.759 4.527 -0.004 0.000 0.363 152 F C -0.127 175.618 175.800 -0.092 0.000 1.122 152 F CA -0.226 57.646 58.000 -0.214 0.000 1.129 152 F CB 1.150 39.927 39.000 -0.371 0.000 1.173 152 F HN 0.536 nan 8.300 nan 0.000 0.489 153 D N 4.447 124.836 120.400 -0.018 0.000 2.248 153 D HA 0.198 4.836 4.640 -0.004 0.000 0.246 153 D C -0.218 176.065 176.300 -0.030 0.000 1.027 153 D CA -0.312 53.638 54.000 -0.083 0.000 0.853 153 D CB 1.565 42.188 40.800 -0.295 0.000 1.243 153 D HN 0.502 nan 8.370 nan 0.000 0.462 154 E N 0.996 121.086 120.200 -0.183 0.000 2.271 154 E HA -0.230 4.118 4.350 -0.004 0.000 0.223 154 E C -0.904 175.582 176.600 -0.190 0.000 1.223 154 E CA 0.711 57.006 56.400 -0.175 0.000 0.704 154 E CB -1.472 28.067 29.700 -0.268 0.000 1.194 154 E HN 0.503 nan 8.360 nan 0.000 0.375 155 H N -0.249 118.843 119.070 0.037 0.000 2.906 155 H HA 0.326 4.880 4.556 -0.003 0.000 0.324 155 H C -0.696 174.688 175.328 0.092 0.000 0.973 155 H CA -0.537 55.573 56.048 0.103 0.000 1.321 155 H CB 0.611 30.485 29.762 0.187 0.000 1.535 155 H HN 0.158 nan 8.280 nan 0.000 0.518 156 F N 4.565 124.531 119.950 0.028 0.000 2.438 156 F HA 0.256 4.781 4.527 -0.004 0.000 0.360 156 F C -0.179 175.618 175.800 -0.005 0.000 1.118 156 F CA -0.493 57.496 58.000 -0.018 0.000 1.164 156 F CB 0.222 39.184 39.000 -0.062 0.000 1.131 156 F HN 0.241 nan 8.300 nan 0.000 0.527 157 V N 7.879 127.616 119.914 -0.296 0.000 2.811 157 V HA -0.010 4.108 4.120 -0.004 0.000 0.302 157 V C 0.944 176.919 176.094 -0.199 0.000 1.063 157 V CA 0.137 62.314 62.300 -0.205 0.000 1.088 157 V CB 1.341 33.023 31.823 -0.235 0.000 0.982 157 V HN 0.865 nan 8.190 nan 0.000 0.485 158 L N 1.381 122.581 121.223 -0.038 0.000 2.515 158 L HA 0.463 4.801 4.340 -0.004 0.000 0.202 158 L C 0.198 177.074 176.870 0.010 0.000 1.056 158 L CA 0.390 55.257 54.840 0.044 0.000 0.847 158 L CB 0.452 42.576 42.059 0.109 0.000 1.131 158 L HN 0.747 nan 8.230 nan 0.000 0.484 159 D N -0.532 119.857 120.400 -0.018 0.000 2.886 159 D HA 0.295 4.933 4.640 -0.004 0.000 0.216 159 D C -1.339 174.940 176.300 -0.034 0.000 1.256 159 D CA -0.444 53.541 54.000 -0.026 0.000 0.844 159 D CB 2.125 42.934 40.800 0.015 0.000 1.669 159 D HN -0.032 nan 8.370 nan 0.000 0.513 160 I N 3.763 124.309 120.570 -0.040 0.000 2.441 160 I HA 0.332 4.500 4.170 -0.004 0.000 0.287 160 I C -0.549 175.591 176.117 0.039 0.000 1.049 160 I CA -0.198 61.087 61.300 -0.025 0.000 1.381 160 I CB 0.380 38.352 38.000 -0.047 0.000 1.409 160 I HN 0.440 nan 8.210 nan 0.000 0.523 161 L N 7.208 128.445 121.223 0.024 0.000 2.436 161 L HA 0.413 4.751 4.340 -0.004 0.000 0.265 161 L C -0.274 176.665 176.870 0.115 0.000 1.168 161 L CA -0.536 54.334 54.840 0.050 0.000 0.815 161 L CB 1.071 43.141 42.059 0.018 0.000 1.109 161 L HN 0.351 nan 8.230 nan 0.000 0.462 162 V N 0.400 120.383 119.914 0.115 0.000 3.103 162 V HA 0.662 4.780 4.120 -0.004 0.000 0.318 162 V C -0.470 175.668 176.094 0.073 0.000 1.114 162 V CA -0.593 61.803 62.300 0.161 0.000 1.020 162 V CB 2.098 33.959 31.823 0.065 0.000 1.085 162 V HN 0.841 nan 8.190 nan 0.000 0.446 163 D N -0.396 120.045 120.400 0.070 0.000 2.997 163 D HA 0.042 4.680 4.640 -0.004 0.000 0.276 163 D C -2.108 174.190 176.300 -0.005 0.000 1.141 163 D CA -0.484 53.521 54.000 0.008 0.000 0.727 163 D CB 2.061 42.851 40.800 -0.018 0.000 1.306 163 D HN 0.630 nan 8.370 nan 0.000 0.439 164 D N -0.411 119.967 120.400 -0.037 0.000 2.304 164 D HA 0.476 5.113 4.640 -0.004 0.000 0.250 164 D C 1.048 177.288 176.300 -0.100 0.000 1.107 164 D CA 1.674 55.648 54.000 -0.044 0.000 0.885 164 D CB 1.154 41.930 40.800 -0.040 0.000 1.192 164 D HN 0.673 nan 8.370 nan 0.000 0.436 165 G N 2.722 111.471 108.800 -0.084 0.000 2.493 165 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.206 165 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.206 165 G C -0.095 174.746 174.900 -0.099 0.000 1.109 165 G CA 0.763 45.770 45.100 -0.155 0.000 0.689 165 G HN 1.209 nan 8.290 nan 0.000 0.516 166 H N -2.713 116.368 119.070 0.019 0.000 2.879 166 H HA 0.433 4.987 4.556 -0.004 0.000 0.237 166 H C -0.335 174.988 175.328 -0.008 0.000 1.347 166 H CA -0.449 55.606 56.048 0.012 0.000 1.386 166 H CB -0.251 29.519 29.762 0.013 0.000 1.801 166 H HN 0.886 nan 8.280 nan 0.000 0.434 167 V N 2.120 122.138 119.914 0.174 0.000 2.928 167 V HA 0.042 4.160 4.120 -0.004 0.000 0.307 167 V C 1.072 177.257 176.094 0.152 0.000 1.105 167 V CA 0.450 62.778 62.300 0.045 0.000 1.223 167 V CB 0.482 32.206 31.823 -0.167 0.000 0.930 167 V HN 0.810 nan 8.190 nan 0.000 0.499 168 R N 2.172 122.710 120.500 0.063 0.000 2.502 168 R HA 0.301 4.639 4.340 -0.004 0.000 0.174 168 R C 0.670 176.976 176.300 0.009 0.000 1.201 168 R CA 0.810 56.944 56.100 0.057 0.000 1.151 168 R CB -0.104 30.215 30.300 0.031 0.000 1.202 168 R HN 0.772 nan 8.270 nan 0.000 0.509 169 G N 1.287 110.084 108.800 -0.004 0.000 2.417 169 G HA2 0.640 4.598 3.960 -0.004 0.000 0.334 169 G HA3 0.640 4.598 3.960 -0.004 0.000 0.334 169 G C -0.629 174.247 174.900 -0.041 0.000 1.150 169 G CA -0.477 44.610 45.100 -0.023 0.000 0.923 169 G HN -0.053 nan 8.290 nan 0.000 0.485 170 L N 0.053 121.238 121.223 -0.064 0.000 2.304 170 L HA 0.788 5.126 4.340 -0.004 0.000 0.268 170 L C -0.490 176.337 176.870 -0.071 0.000 1.010 170 L CA -1.176 53.615 54.840 -0.082 0.000 0.813 170 L CB 2.344 44.329 42.059 -0.124 0.000 1.315 170 L HN 0.211 nan 8.230 nan 0.000 0.445 171 V N 0.225 120.101 119.914 -0.064 0.000 2.777 171 V HA 0.818 4.936 4.120 -0.004 0.000 0.306 171 V C -0.623 175.458 176.094 -0.022 0.000 1.112 171 V CA -0.440 61.840 62.300 -0.033 0.000 0.917 171 V CB 1.722 33.544 31.823 -0.002 0.000 1.018 171 V HN 0.905 nan 8.190 nan 0.000 0.426 172 A N 4.596 127.424 122.820 0.014 0.000 2.530 172 A HA 0.993 5.310 4.320 -0.004 0.000 0.288 172 A C -1.029 176.644 177.584 0.150 0.000 1.172 172 A CA -0.719 51.365 52.037 0.079 0.000 0.733 172 A CB 2.265 21.316 19.000 0.086 0.000 1.320 172 A HN 0.906 nan 8.150 nan 0.000 0.419 173 M N 1.861 121.580 119.600 0.199 0.000 2.085 173 M HA 0.308 4.786 4.480 -0.004 0.000 0.309 173 M C -0.633 175.722 176.300 0.092 0.000 0.947 173 M CA -0.520 54.869 55.300 0.148 0.000 0.918 173 M CB 0.767 33.438 32.600 0.118 0.000 1.504 173 M HN 0.807 nan 8.290 nan 0.000 0.420 174 N N 4.819 123.552 118.700 0.055 0.000 2.416 174 N HA 0.020 4.758 4.740 -0.004 0.000 0.291 174 N C 0.656 176.093 175.510 -0.122 0.000 1.257 174 N CA 0.351 53.275 53.050 -0.211 0.000 1.043 174 N CB 0.122 38.561 38.487 -0.079 0.000 1.441 174 N HN 0.823 nan 8.380 nan 0.000 0.490 175 M N 1.705 121.242 119.600 -0.104 0.000 2.507 175 M HA -0.264 4.214 4.480 -0.004 0.000 0.258 175 M C 1.234 177.630 176.300 0.159 0.000 1.081 175 M CA 1.586 56.882 55.300 -0.007 0.000 1.039 175 M CB -0.199 32.404 32.600 0.005 0.000 1.386 175 M HN 0.650 nan 8.290 nan 0.000 0.459 176 M N -1.889 117.763 119.600 0.087 0.000 2.514 176 M HA 0.003 4.481 4.480 -0.004 0.000 0.258 176 M C 1.576 177.911 176.300 0.059 0.000 1.159 176 M CA 0.519 55.886 55.300 0.112 0.000 1.116 176 M CB 0.339 32.961 32.600 0.037 0.000 1.333 176 M HN 0.083 nan 8.290 nan 0.000 0.487 177 E N -0.355 119.862 120.200 0.027 0.000 2.207 177 E HA 0.222 4.569 4.350 -0.004 0.000 0.197 177 E C 1.472 178.085 176.600 0.021 0.000 0.914 177 E CA 1.189 57.604 56.400 0.024 0.000 0.914 177 E CB 0.594 30.308 29.700 0.024 0.000 0.893 177 E HN 0.426 nan 8.360 nan 0.000 0.479 178 G N 1.885 110.693 108.800 0.013 0.000 2.211 178 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.201 178 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.201 178 G C 0.589 175.502 174.900 0.020 0.000 0.997 178 G CA 0.382 45.484 45.100 0.004 0.000 0.652 178 G HN 0.330 nan 8.290 nan 0.000 0.500 179 T N 0.582 115.158 114.554 0.037 0.000 2.901 179 T HA 0.601 4.949 4.350 -0.004 0.000 0.301 179 T C 0.643 175.388 174.700 0.075 0.000 1.012 179 T CA -0.385 61.748 62.100 0.054 0.000 1.135 179 T CB 1.480 70.387 68.868 0.066 0.000 0.936 179 T HN 0.536 nan 8.240 nan 0.000 0.539 180 L N 2.909 124.173 121.223 0.069 0.000 2.349 180 L HA 0.554 4.892 4.340 -0.004 0.000 0.275 180 L C -0.061 176.860 176.870 0.085 0.000 1.115 180 L CA -1.035 53.850 54.840 0.076 0.000 0.820 180 L CB 1.026 43.119 42.059 0.056 0.000 1.135 180 L HN 0.484 nan 8.230 nan 0.000 0.445 181 V N 2.419 122.386 119.914 0.088 0.000 2.715 181 V HA 0.407 4.524 4.120 -0.004 0.000 0.310 181 V C -0.320 175.781 176.094 0.011 0.000 1.054 181 V CA -0.605 61.734 62.300 0.065 0.000 0.928 181 V CB 1.820 33.688 31.823 0.074 0.000 1.007 181 V HN 0.909 nan 8.190 nan 0.000 0.437 182 Q N 3.107 122.908 119.800 0.001 0.000 3.021 182 Q HA 0.540 4.878 4.340 -0.004 0.000 0.234 182 Q C -1.429 174.559 176.000 -0.019 0.000 0.930 182 Q CA -0.407 55.386 55.803 -0.016 0.000 0.714 182 Q CB 0.926 29.668 28.738 0.007 0.000 1.325 182 Q HN 0.700 nan 8.270 nan 0.000 0.473 183 I N 3.902 124.421 120.570 -0.084 0.000 2.308 183 I HA 0.209 4.377 4.170 -0.004 0.000 0.293 183 I C 0.768 176.858 176.117 -0.046 0.000 1.078 183 I CA -0.550 60.712 61.300 -0.063 0.000 1.292 183 I CB 0.198 38.065 38.000 -0.222 0.000 1.423 183 I HN 0.564 nan 8.210 nan 0.000 0.493 184 R N 6.118 126.615 120.500 -0.006 0.000 2.738 184 R HA 0.774 5.112 4.340 -0.004 0.000 0.268 184 R C -0.469 175.824 176.300 -0.012 0.000 1.062 184 R CA -0.457 55.638 56.100 -0.009 0.000 1.158 184 R CB 0.777 31.077 30.300 0.001 0.000 1.046 184 R HN 0.637 nan 8.270 nan 0.000 0.493 185 A N 0.862 123.677 122.820 -0.008 0.000 2.567 185 A HA 0.234 4.552 4.320 -0.004 0.000 0.291 185 A C -0.795 176.797 177.584 0.014 0.000 1.048 185 A CA -0.932 51.098 52.037 -0.012 0.000 0.661 185 A CB 1.253 20.228 19.000 -0.043 0.000 1.288 185 A HN 0.780 nan 8.150 nan 0.000 0.424 186 N N 0.010 118.709 118.700 -0.002 0.000 2.368 186 N HA 0.244 4.982 4.740 -0.004 0.000 0.178 186 N C 0.829 176.216 175.510 -0.204 0.000 1.021 186 N CA 1.402 54.462 53.050 0.016 0.000 0.875 186 N CB -0.020 38.466 38.487 -0.001 0.000 1.020 186 N HN 0.944 nan 8.380 nan 0.000 0.433 187 A N 0.257 122.966 122.820 -0.186 0.000 2.269 187 A HA 0.708 5.026 4.320 -0.004 0.000 0.327 187 A C -0.562 176.941 177.584 -0.135 0.000 1.112 187 A CA -0.380 51.527 52.037 -0.216 0.000 0.865 187 A CB 1.568 20.419 19.000 -0.248 0.000 1.227 187 A HN -0.065 nan 8.150 nan 0.000 0.498 188 V N 1.634 121.483 119.914 -0.108 0.000 3.029 188 V HA 0.125 4.243 4.120 -0.004 0.000 0.253 188 V C -0.456 175.621 176.094 -0.029 0.000 0.859 188 V CA -0.393 61.860 62.300 -0.078 0.000 0.970 188 V CB 0.794 32.565 31.823 -0.086 0.000 1.003 188 V HN 0.747 nan 8.190 nan 0.000 0.507 189 V N 3.878 123.773 119.914 -0.032 0.000 3.051 189 V HA 0.426 4.544 4.120 -0.004 0.000 0.306 189 V C 0.203 176.303 176.094 0.009 0.000 1.083 189 V CA 0.042 62.366 62.300 0.040 0.000 1.104 189 V CB 1.559 33.389 31.823 0.011 0.000 1.027 189 V HN 0.807 nan 8.190 nan 0.000 0.483 190 M N 3.185 122.802 119.600 0.028 0.000 2.182 190 M HA 0.639 5.117 4.480 -0.004 0.000 0.266 190 M C -1.001 175.281 176.300 -0.030 0.000 0.989 190 M CA -0.429 54.857 55.300 -0.024 0.000 1.003 190 M CB 1.580 34.149 32.600 -0.052 0.000 1.812 190 M HN 0.727 nan 8.290 nan 0.000 0.472 191 A N 3.974 126.769 122.820 -0.042 0.000 2.508 191 A HA 0.668 4.986 4.320 -0.004 0.000 0.336 191 A C -0.143 177.404 177.584 -0.063 0.000 1.360 191 A CA -0.476 51.533 52.037 -0.047 0.000 0.841 191 A CB 0.325 19.307 19.000 -0.031 0.000 1.136 191 A HN 0.810 nan 8.150 nan 0.000 0.489 192 T N 0.676 115.186 114.554 -0.073 0.000 3.210 192 T HA 0.662 5.010 4.350 -0.004 0.000 0.290 192 T C 0.855 175.518 174.700 -0.061 0.000 1.229 192 T CA 0.132 62.183 62.100 -0.082 0.000 0.920 192 T CB 0.206 69.015 68.868 -0.098 0.000 2.279 192 T HN 0.824 nan 8.240 nan 0.000 0.552 193 G N -0.831 107.935 108.800 -0.057 0.000 2.448 193 G HA2 0.501 4.459 3.960 -0.004 0.000 0.324 193 G HA3 0.501 4.459 3.960 -0.004 0.000 0.324 193 G C 0.507 175.389 174.900 -0.030 0.000 1.203 193 G CA -0.651 44.425 45.100 -0.040 0.000 0.954 193 G HN 0.831 nan 8.290 nan 0.000 0.480 194 G N -0.040 108.747 108.800 -0.021 0.000 3.340 194 G HA2 0.440 4.398 3.960 -0.004 0.000 0.240 194 G HA3 0.440 4.398 3.960 -0.004 0.000 0.240 194 G C 1.372 176.289 174.900 0.028 0.000 1.327 194 G CA 0.970 46.076 45.100 0.009 0.000 1.170 194 G HN 1.976 nan 8.290 nan 0.000 0.520 195 A N -1.261 121.570 122.820 0.018 0.000 3.790 195 A HA -0.242 4.076 4.320 -0.004 0.000 0.269 195 A C 2.477 180.109 177.584 0.079 0.000 1.009 195 A CA 1.973 54.032 52.037 0.036 0.000 1.029 195 A CB -1.728 17.288 19.000 0.027 0.000 1.060 195 A HN 1.572 nan 8.150 nan 0.000 0.818 196 G N -0.751 108.102 108.800 0.089 0.000 2.596 196 G HA2 -0.398 3.560 3.960 -0.004 0.000 0.223 196 G HA3 -0.398 3.560 3.960 -0.004 0.000 0.223 196 G C 1.364 176.356 174.900 0.153 0.000 1.120 196 G CA 1.374 46.553 45.100 0.133 0.000 0.752 196 G HN 0.661 nan 8.290 nan 0.000 0.596 197 R N 0.285 120.847 120.500 0.105 0.000 2.152 197 R HA -0.063 4.274 4.340 -0.004 0.000 0.232 197 R C 2.838 179.180 176.300 0.070 0.000 1.117 197 R CA 1.279 57.438 56.100 0.099 0.000 0.981 197 R CB -1.242 29.121 30.300 0.106 0.000 0.870 197 R HN 0.584 nan 8.270 nan 0.000 0.451 198 V N -2.374 117.558 119.914 0.031 0.000 2.720 198 V HA -0.109 4.009 4.120 -0.004 0.000 0.256 198 V C 0.773 176.808 176.094 -0.098 0.000 1.082 198 V CA 0.806 63.071 62.300 -0.058 0.000 1.101 198 V CB -0.872 30.871 31.823 -0.134 0.000 0.693 198 V HN -0.059 nan 8.190 nan 0.000 0.479 199 Y N 0.281 120.584 120.300 0.005 0.000 2.320 199 Y HA 0.511 5.059 4.550 -0.004 0.000 0.324 199 Y C 1.613 177.486 175.900 -0.045 0.000 1.190 199 Y CA -0.894 57.203 58.100 -0.005 0.000 1.215 199 Y CB 1.083 39.553 38.460 0.016 0.000 1.221 199 Y HN -0.080 nan 8.280 nan 0.000 0.486 200 R N 1.247 121.807 120.500 0.101 0.000 2.094 200 R HA -0.018 4.320 4.340 -0.004 0.000 0.214 200 R C -0.168 176.075 176.300 -0.095 0.000 1.174 200 R CA 0.603 56.624 56.100 -0.132 0.000 0.919 200 R CB -0.536 29.518 30.300 -0.410 0.000 0.795 200 R HN 0.679 nan 8.270 nan 0.000 0.465 201 Y N 2.340 122.667 120.300 0.045 0.000 2.683 201 Y HA -0.040 4.507 4.550 -0.004 0.000 0.355 201 Y C -0.007 175.860 175.900 -0.054 0.000 1.199 201 Y CA -0.693 57.402 58.100 -0.008 0.000 1.654 201 Y CB -0.494 37.955 38.460 -0.018 0.000 1.361 201 Y HN 0.411 nan 8.280 nan 0.000 0.493 202 N N -1.451 117.327 118.700 0.130 0.000 2.380 202 N HA 0.286 5.024 4.740 -0.004 0.000 0.290 202 N C 0.248 175.803 175.510 0.075 0.000 1.236 202 N CA -0.796 52.288 53.050 0.058 0.000 0.780 202 N CB 1.091 39.626 38.487 0.079 0.000 1.438 202 N HN 0.149 nan 8.380 nan 0.000 0.491 203 T N -3.385 111.227 114.554 0.095 0.000 3.144 203 T HA 0.214 4.562 4.350 -0.004 0.000 0.249 203 T C -0.016 174.827 174.700 0.239 0.000 1.089 203 T CA -0.221 61.955 62.100 0.125 0.000 0.989 203 T CB -1.066 67.924 68.868 0.204 0.000 0.992 203 T HN 0.507 nan 8.240 nan 0.000 0.540 204 N N 0.207 119.059 118.700 0.253 0.000 2.458 204 N HA 0.576 5.313 4.740 -0.004 0.000 0.271 204 N C 0.134 175.776 175.510 0.219 0.000 1.210 204 N CA -0.748 52.530 53.050 0.381 0.000 0.978 204 N CB 1.300 39.890 38.487 0.171 0.000 1.206 204 N HN 0.388 nan 8.380 nan 0.000 0.536 205 G N -1.258 107.692 108.800 0.250 0.000 3.016 205 G HA2 0.377 4.335 3.960 -0.004 0.000 0.270 205 G HA3 0.377 4.335 3.960 -0.004 0.000 0.270 205 G C 0.655 175.682 174.900 0.211 0.000 1.352 205 G CA -0.581 44.621 45.100 0.171 0.000 1.060 205 G HN 0.540 nan 8.290 nan 0.000 0.538 206 G N -0.684 108.271 108.800 0.259 0.000 2.653 206 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.212 206 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.212 206 G C 1.311 176.373 174.900 0.271 0.000 1.138 206 G CA 0.815 46.158 45.100 0.406 0.000 0.782 206 G HN 0.479 nan 8.290 nan 0.000 0.535 207 I N -0.114 120.580 120.570 0.205 0.000 2.296 207 I HA -0.041 4.127 4.170 -0.004 0.000 0.242 207 I C 1.853 178.012 176.117 0.069 0.000 1.087 207 I CA 0.757 62.133 61.300 0.128 0.000 1.393 207 I CB 0.161 38.250 38.000 0.149 0.000 1.093 207 I HN -0.025 nan 8.210 nan 0.000 0.421 208 V N 1.979 121.942 119.914 0.081 0.000 3.564 208 V HA -0.091 4.027 4.120 -0.004 0.000 0.283 208 V C 1.947 178.051 176.094 0.016 0.000 1.227 208 V CA 1.206 63.513 62.300 0.011 0.000 1.217 208 V CB -1.700 30.082 31.823 -0.069 0.000 0.994 208 V HN 0.480 nan 8.190 nan 0.000 0.446 209 T N 0.673 115.246 114.554 0.032 0.000 2.977 209 T HA 0.013 4.360 4.350 -0.004 0.000 0.271 209 T C 1.715 176.418 174.700 0.005 0.000 1.105 209 T CA 1.103 63.223 62.100 0.033 0.000 1.116 209 T CB -0.283 68.615 68.868 0.050 0.000 0.878 209 T HN 0.881 nan 8.240 nan 0.000 0.509 210 G N 1.973 110.760 108.800 -0.023 0.000 2.221 210 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.265 210 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.265 210 G C 0.553 175.425 174.900 -0.047 0.000 1.041 210 G CA 0.514 45.589 45.100 -0.041 0.000 0.807 210 G HN 0.510 nan 8.290 nan 0.000 0.502 211 D N 0.156 120.521 120.400 -0.058 0.000 2.144 211 D HA -0.001 4.637 4.640 -0.004 0.000 0.200 211 D C 2.483 178.696 176.300 -0.144 0.000 0.978 211 D CA 2.050 56.025 54.000 -0.041 0.000 0.833 211 D CB -0.795 39.967 40.800 -0.063 0.000 0.961 211 D HN 0.509 nan 8.370 nan 0.000 0.470 212 G N -0.116 108.571 108.800 -0.188 0.000 2.498 212 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.219 212 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.219 212 G C 1.423 176.201 174.900 -0.203 0.000 1.119 212 G CA 0.796 45.766 45.100 -0.216 0.000 0.766 212 G HN 0.278 nan 8.290 nan 0.000 0.552 213 M N 1.332 120.830 119.600 -0.170 0.000 2.502 213 M HA 0.339 4.817 4.480 -0.004 0.000 0.243 213 M C 2.195 178.372 176.300 -0.204 0.000 1.130 213 M CA 0.558 55.766 55.300 -0.154 0.000 1.055 213 M CB 0.003 32.540 32.600 -0.105 0.000 1.457 213 M HN 0.041 nan 8.290 nan 0.000 0.488 214 G N 0.276 108.891 108.800 -0.310 0.000 2.430 214 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.216 214 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.216 214 G C 1.345 175.675 174.900 -0.950 0.000 1.146 214 G CA 0.694 45.480 45.100 -0.522 0.000 0.793 214 G HN 0.510 nan 8.290 nan 0.000 0.537 215 M N 0.974 120.101 119.600 -0.788 0.000 2.156 215 M HA 0.172 4.650 4.480 -0.004 0.000 0.264 215 M C 2.866 179.038 176.300 -0.213 0.000 1.067 215 M CA 1.273 56.294 55.300 -0.466 0.000 1.131 215 M CB -0.178 32.245 32.600 -0.296 0.000 1.368 215 M HN 0.186 nan 8.290 nan 0.000 0.416 216 A N 0.723 123.438 122.820 -0.175 0.000 2.178 216 A HA -0.011 4.307 4.320 -0.004 0.000 0.218 216 A C 1.639 179.197 177.584 -0.043 0.000 1.157 216 A CA 0.610 52.609 52.037 -0.064 0.000 0.689 216 A CB -0.711 18.235 19.000 -0.089 0.000 0.787 216 A HN 0.482 nan 8.150 nan 0.000 0.465 217 L N -0.330 120.826 121.223 -0.112 0.000 4.015 217 L HA -0.358 3.980 4.340 -0.004 0.000 0.053 217 L C 1.085 177.909 176.870 -0.076 0.000 3.582 217 L CA 2.931 57.714 54.840 -0.096 0.000 1.418 217 L CB -1.083 40.915 42.059 -0.101 0.000 3.047 217 L HN 0.861 nan 8.230 nan 0.000 0.726 218 S N -1.663 113.982 115.700 -0.090 0.000 2.235 218 S HA 0.323 4.791 4.470 -0.004 0.000 0.152 218 S C 0.794 175.343 174.600 -0.084 0.000 1.649 218 S CA -0.390 57.761 58.200 -0.083 0.000 1.277 218 S CB 0.048 63.180 63.200 -0.115 0.000 1.299 218 S HN 0.594 nan 8.310 nan 0.000 0.388 219 H N 3.070 122.083 119.070 -0.096 0.000 2.840 219 H HA -0.016 4.537 4.556 -0.004 0.000 0.300 219 H C 1.705 176.990 175.328 -0.071 0.000 1.020 219 H CA 2.833 58.832 56.048 -0.081 0.000 1.081 219 H CB -0.220 29.501 29.762 -0.067 0.000 1.510 219 H HN 0.671 nan 8.280 nan 0.000 0.756 220 G N -0.575 108.301 108.800 0.126 0.000 3.815 220 G HA2 0.281 4.239 3.960 -0.004 0.000 0.265 220 G HA3 0.281 4.239 3.960 -0.004 0.000 0.265 220 G C -0.777 174.122 174.900 -0.001 0.000 1.026 220 G CA -0.038 45.088 45.100 0.044 0.000 0.868 220 G HN 0.206 nan 8.290 nan 0.000 0.476 221 V N 1.881 121.786 119.914 -0.015 0.000 2.448 221 V HA 0.408 4.526 4.120 -0.004 0.000 0.295 221 V C -2.231 173.831 176.094 -0.052 0.000 1.025 221 V CA -1.794 60.472 62.300 -0.057 0.000 0.859 221 V CB 1.992 33.755 31.823 -0.100 0.000 0.988 221 V HN -0.002 nan 8.190 nan 0.000 0.431 222 P HA 0.246 nan 4.420 nan 0.000 0.271 222 P C -0.577 176.686 177.300 -0.062 0.000 1.218 222 P CA -0.361 62.711 63.100 -0.047 0.000 0.780 222 P CB 0.593 32.271 31.700 -0.037 0.000 0.901 223 L N 2.745 123.928 121.223 -0.066 0.000 2.556 223 L HA 0.247 4.585 4.340 -0.004 0.000 0.245 223 L C 0.939 177.751 176.870 -0.096 0.000 1.174 223 L CA -0.195 54.597 54.840 -0.081 0.000 1.117 223 L CB -0.719 41.292 42.059 -0.079 0.000 1.409 223 L HN 0.263 nan 8.230 nan 0.000 0.411 224 R N 0.770 121.213 120.500 -0.095 0.000 2.756 224 R HA -0.071 4.267 4.340 -0.004 0.000 0.264 224 R C 0.700 176.841 176.300 -0.266 0.000 1.026 224 R CA 0.880 56.909 56.100 -0.118 0.000 1.121 224 R CB 0.229 30.483 30.300 -0.076 0.000 0.999 224 R HN 0.660 nan 8.270 nan 0.000 0.449 225 D N 1.202 121.382 120.400 -0.366 0.000 3.039 225 D HA -0.238 4.400 4.640 -0.004 0.000 0.222 225 D C 0.203 176.246 176.300 -0.428 0.000 1.179 225 D CA 1.088 54.697 54.000 -0.652 0.000 0.880 225 D CB -0.232 39.677 40.800 -1.485 0.000 1.115 225 D HN 0.429 nan 8.370 nan 0.000 0.416 226 M N 0.590 120.039 119.600 -0.251 0.000 1.666 226 M HA 0.000 4.478 4.480 -0.004 0.000 0.078 226 M C 0.643 176.870 176.300 -0.122 0.000 0.978 226 M CA 0.951 56.153 55.300 -0.164 0.000 0.301 226 M CB -0.402 32.138 32.600 -0.100 0.000 0.587 226 M HN 0.121 nan 8.290 nan 0.000 0.170 227 E N 0.995 121.179 120.200 -0.027 0.000 0.833 227 E HA -0.213 4.135 4.350 -0.004 0.000 0.226 227 E C -1.421 175.272 176.600 0.155 0.000 0.613 227 E CA 0.653 57.091 56.400 0.064 0.000 0.673 227 E CB -1.284 28.462 29.700 0.076 0.000 0.966 227 E HN 0.302 nan 8.360 nan 0.000 0.262 228 F N 1.698 121.646 119.950 -0.004 0.000 2.427 228 F HA 0.249 4.774 4.527 -0.004 0.000 0.348 228 F C 0.355 176.192 175.800 0.061 0.000 1.125 228 F CA -1.625 56.388 58.000 0.021 0.000 0.989 228 F CB 1.147 40.113 39.000 -0.057 0.000 1.165 228 F HN -0.135 nan 8.300 nan 0.000 0.442 229 V N 4.723 124.806 119.914 0.282 0.000 3.061 229 V HA 0.026 4.144 4.120 -0.004 0.000 0.306 229 V C -0.119 176.019 176.094 0.073 0.000 1.118 229 V CA 0.865 63.249 62.300 0.140 0.000 1.231 229 V CB 1.143 33.021 31.823 0.092 0.000 0.956 229 V HN 0.788 nan 8.190 nan 0.000 0.499 230 Q N 2.883 122.774 119.800 0.152 0.000 4.058 230 Q HA 0.226 4.564 4.340 -0.004 0.000 0.129 230 Q C -1.564 174.572 176.000 0.227 0.000 0.725 230 Q CA -0.150 55.746 55.803 0.154 0.000 0.885 230 Q CB -0.259 28.582 28.738 0.173 0.000 1.536 230 Q HN 0.671 nan 8.270 nan 0.000 0.420 231 Y N 0.549 120.859 120.300 0.015 0.000 2.298 231 Y HA 0.407 4.954 4.550 -0.004 0.000 0.329 231 Y C 0.355 176.249 175.900 -0.011 0.000 1.293 231 Y CA -0.121 57.984 58.100 0.009 0.000 1.388 231 Y CB 0.788 39.237 38.460 -0.018 0.000 1.309 231 Y HN 0.331 nan 8.280 nan 0.000 0.544 232 H N 5.371 124.404 119.070 -0.062 0.000 2.604 232 H HA 0.174 4.727 4.556 -0.004 0.000 0.306 232 H C -1.773 173.490 175.328 -0.109 0.000 1.075 232 H CA -2.466 53.493 56.048 -0.147 0.000 1.357 232 H CB 1.683 31.292 29.762 -0.255 0.000 1.426 232 H HN 0.400 nan 8.280 nan 0.000 0.470 233 P HA -0.107 nan 4.420 nan 0.000 0.210 233 P C 0.252 177.591 177.300 0.064 0.000 1.191 233 P CA 1.164 64.316 63.100 0.085 0.000 0.917 233 P CB -0.067 31.671 31.700 0.062 0.000 0.778 234 T N -1.374 113.271 114.554 0.151 0.000 2.794 234 T HA 0.641 4.989 4.350 -0.004 0.000 0.304 234 T C 0.339 174.867 174.700 -0.287 0.000 0.973 234 T CA -0.674 61.417 62.100 -0.014 0.000 0.972 234 T CB 0.338 69.220 68.868 0.023 0.000 0.952 234 T HN 0.214 nan 8.240 nan 0.000 0.509 235 G N 2.536 111.166 108.800 -0.284 0.000 2.619 235 G HA2 0.606 4.564 3.960 -0.004 0.000 0.296 235 G HA3 0.606 4.564 3.960 -0.004 0.000 0.296 235 G C -1.122 173.644 174.900 -0.224 0.000 1.334 235 G CA -1.066 43.805 45.100 -0.381 0.000 0.934 235 G HN 0.730 nan 8.290 nan 0.000 0.476 236 L N 1.925 123.025 121.223 -0.205 0.000 2.452 236 L HA 0.419 4.757 4.340 -0.004 0.000 0.267 236 L C -1.524 175.253 176.870 -0.155 0.000 1.188 236 L CA -1.156 53.593 54.840 -0.151 0.000 0.821 236 L CB 0.834 42.810 42.059 -0.138 0.000 1.102 236 L HN 0.297 nan 8.230 nan 0.000 0.470 237 P HA 0.187 nan 4.420 nan 0.000 0.278 237 P C 0.518 177.681 177.300 -0.229 0.000 1.258 237 P CA 0.299 63.303 63.100 -0.160 0.000 0.811 237 P CB 0.930 32.579 31.700 -0.085 0.000 1.063 238 G N 1.172 109.748 108.800 -0.372 0.000 2.857 238 G HA2 -0.416 3.542 3.960 -0.004 0.000 0.237 238 G HA3 -0.416 3.542 3.960 -0.004 0.000 0.237 238 G C 1.273 175.958 174.900 -0.358 0.000 1.074 238 G CA 1.596 46.432 45.100 -0.440 0.000 0.742 238 G HN 0.717 nan 8.290 nan 0.000 0.555 239 S N -0.906 114.668 115.700 -0.209 0.000 2.541 239 S HA 0.486 4.954 4.470 -0.004 0.000 0.219 239 S C 1.657 176.217 174.600 -0.068 0.000 1.025 239 S CA 1.216 59.358 58.200 -0.098 0.000 0.917 239 S CB 0.425 63.545 63.200 -0.134 0.000 0.859 239 S HN 2.448 nan 8.310 nan 0.000 0.584 240 G N 1.262 109.987 108.800 -0.124 0.000 2.698 240 G HA2 0.038 3.996 3.960 -0.004 0.000 0.360 240 G HA3 0.038 3.996 3.960 -0.004 0.000 0.360 240 G C -0.802 174.032 174.900 -0.110 0.000 1.005 240 G CA -0.451 44.589 45.100 -0.099 0.000 1.293 240 G HN 0.549 nan 8.290 nan 0.000 0.590 241 I N 2.553 123.030 120.570 -0.155 0.000 2.478 241 I HA 0.409 4.576 4.170 -0.004 0.000 0.287 241 I C 0.815 176.813 176.117 -0.199 0.000 1.042 241 I CA -1.077 60.127 61.300 -0.159 0.000 1.067 241 I CB 1.960 39.849 38.000 -0.185 0.000 1.233 241 I HN 0.520 nan 8.210 nan 0.000 0.431 242 L N 6.807 127.926 121.223 -0.173 0.000 2.543 242 L HA 0.091 4.429 4.340 -0.004 0.000 0.285 242 L C -0.101 176.665 176.870 -0.173 0.000 1.236 242 L CA 0.490 55.164 54.840 -0.276 0.000 0.871 242 L CB 0.321 42.399 42.059 0.032 0.000 1.121 242 L HN 0.628 nan 8.230 nan 0.000 0.501 243 M N 5.169 124.655 119.600 -0.190 0.000 3.106 243 M HA 0.093 4.571 4.480 -0.004 0.000 0.213 243 M C 0.217 176.530 176.300 0.021 0.000 1.117 243 M CA -0.251 55.002 55.300 -0.078 0.000 0.900 243 M CB -0.446 32.096 32.600 -0.096 0.000 1.339 243 M HN 0.863 nan 8.290 nan 0.000 0.542 244 T N 1.537 116.150 114.554 0.098 0.000 1.249 244 T HA -0.173 4.175 4.350 -0.004 0.000 0.686 244 T C 1.113 175.870 174.700 0.095 0.000 0.997 244 T CA 1.129 63.335 62.100 0.176 0.000 3.518 244 T CB -0.005 68.982 68.868 0.198 0.000 1.967 244 T HN 0.714 nan 8.240 nan 0.000 0.389 245 E N 3.166 123.401 120.200 0.057 0.000 2.472 245 E HA 0.002 4.350 4.350 -0.004 0.000 0.200 245 E C 2.235 178.643 176.600 -0.320 0.000 1.046 245 E CA 0.678 56.978 56.400 -0.167 0.000 0.871 245 E CB -0.263 29.251 29.700 -0.310 0.000 0.806 245 E HN 0.855 nan 8.360 nan 0.000 0.533 246 G N 1.453 110.153 108.800 -0.166 0.000 2.471 246 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.219 246 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.219 246 G C 1.834 176.726 174.900 -0.012 0.000 1.125 246 G CA 0.871 45.934 45.100 -0.062 0.000 0.775 246 G HN 0.505 nan 8.290 nan 0.000 0.548 247 C N -0.444 118.857 119.300 0.001 0.000 2.457 247 C HA 0.289 4.747 4.460 -0.004 0.000 0.278 247 C C 2.576 177.547 174.990 -0.032 0.000 1.309 247 C CA 0.198 59.217 59.018 0.003 0.000 1.735 247 C CB -0.934 26.812 27.740 0.011 0.000 1.992 247 C HN 0.291 nan 8.230 nan 0.000 0.493 248 R N 1.604 122.070 120.500 -0.057 0.000 2.152 248 R HA 0.062 4.400 4.340 -0.004 0.000 0.232 248 R C 2.439 178.698 176.300 -0.068 0.000 1.117 248 R CA 1.465 57.528 56.100 -0.061 0.000 0.981 248 R CB -0.908 29.347 30.300 -0.075 0.000 0.870 248 R HN 0.721 nan 8.270 nan 0.000 0.451 249 G N -0.091 108.657 108.800 -0.087 0.000 2.462 249 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.220 249 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.220 249 G C 0.467 175.340 174.900 -0.045 0.000 1.121 249 G CA 0.536 45.590 45.100 -0.078 0.000 0.758 249 G HN 0.364 nan 8.290 nan 0.000 0.559 250 E N -0.062 120.118 120.200 -0.034 0.000 2.947 250 E HA 0.432 4.780 4.350 -0.004 0.000 0.229 250 E C 0.484 177.059 176.600 -0.042 0.000 1.158 250 E CA -0.097 56.287 56.400 -0.027 0.000 1.441 250 E CB 0.197 29.890 29.700 -0.011 0.000 1.414 250 E HN 0.293 nan 8.360 nan 0.000 0.432 251 G N 0.798 109.574 108.800 -0.040 0.000 2.600 251 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.251 251 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.251 251 G C 0.101 174.963 174.900 -0.063 0.000 1.142 251 G CA -0.400 44.672 45.100 -0.047 0.000 0.994 251 G HN 0.451 nan 8.290 nan 0.000 0.511 252 G N -0.510 108.268 108.800 -0.036 0.000 2.379 252 G HA2 0.709 4.667 3.960 -0.004 0.000 0.327 252 G HA3 0.709 4.667 3.960 -0.004 0.000 0.327 252 G C -0.043 174.861 174.900 0.007 0.000 1.145 252 G CA -0.939 44.147 45.100 -0.024 0.000 0.905 252 G HN 0.619 nan 8.290 nan 0.000 0.466 253 I N 1.926 122.522 120.570 0.043 0.000 2.441 253 I HA 0.244 4.412 4.170 -0.004 0.000 0.295 253 I C -0.776 175.326 176.117 -0.025 0.000 0.994 253 I CA -0.908 60.403 61.300 0.019 0.000 1.144 253 I CB 2.206 40.246 38.000 0.068 0.000 1.314 253 I HN 0.073 nan 8.210 nan 0.000 0.445 254 L N 8.092 129.249 121.223 -0.110 0.000 2.313 254 L HA 0.381 4.719 4.340 -0.004 0.000 0.273 254 L C 0.134 176.756 176.870 -0.413 0.000 1.028 254 L CA -0.319 54.419 54.840 -0.170 0.000 0.871 254 L CB 0.779 42.758 42.059 -0.134 0.000 1.242 254 L HN 0.373 nan 8.230 nan 0.000 0.434 255 V N 2.817 122.576 119.914 -0.259 0.000 3.561 255 V HA 0.720 4.838 4.120 -0.004 0.000 0.290 255 V C 0.136 176.070 176.094 -0.267 0.000 1.052 255 V CA -0.507 61.615 62.300 -0.298 0.000 0.973 255 V CB 1.481 33.239 31.823 -0.107 0.000 1.243 255 V HN 0.833 nan 8.190 nan 0.000 0.432 256 N N -1.633 117.002 118.700 -0.108 0.000 3.550 256 N HA 0.309 5.047 4.740 -0.004 0.000 0.345 256 N C 0.669 176.134 175.510 -0.075 0.000 1.647 256 N CA -0.381 52.712 53.050 0.071 0.000 0.737 256 N CB 0.653 39.363 38.487 0.373 0.000 2.178 256 N HN 0.646 nan 8.380 nan 0.000 0.638 257 K N -0.330 120.054 120.400 -0.027 0.000 1.977 257 K HA -0.064 4.254 4.320 -0.004 0.000 0.218 257 K C 0.435 176.981 176.600 -0.090 0.000 1.051 257 K CA 1.811 58.039 56.287 -0.098 0.000 0.953 257 K CB -0.541 31.932 32.500 -0.045 0.000 0.727 257 K HN 0.513 nan 8.250 nan 0.000 0.445 258 N N 0.319 119.009 118.700 -0.017 0.000 2.567 258 N HA -0.020 4.718 4.740 -0.004 0.000 0.195 258 N C 0.426 175.944 175.510 0.014 0.000 1.242 258 N CA 1.098 54.144 53.050 -0.006 0.000 0.884 258 N CB 0.347 38.836 38.487 0.004 0.000 1.007 258 N HN 0.574 nan 8.380 nan 0.000 0.450 259 G N 0.946 109.737 108.800 -0.014 0.000 2.246 259 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.273 259 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.273 259 G C -0.513 174.417 174.900 0.049 0.000 1.055 259 G CA 0.113 45.203 45.100 -0.016 0.000 0.851 259 G HN 0.510 nan 8.290 nan 0.000 0.500 260 Y N 0.110 120.372 120.300 -0.064 0.000 2.420 260 Y HA 0.649 5.197 4.550 -0.004 0.000 0.334 260 Y C 0.904 176.740 175.900 -0.105 0.000 1.094 260 Y CA -1.867 56.205 58.100 -0.047 0.000 1.126 260 Y CB 1.009 39.474 38.460 0.008 0.000 1.217 260 Y HN 0.123 nan 8.280 nan 0.000 0.462 261 R N 6.179 126.111 120.500 -0.947 0.000 4.164 261 R HA 0.013 4.351 4.340 -0.004 0.000 0.195 261 R C 0.147 175.916 176.300 -0.886 0.000 1.712 261 R CA -0.133 55.489 56.100 -0.797 0.000 1.457 261 R CB -0.691 29.295 30.300 -0.524 0.000 1.387 261 R HN 0.786 nan 8.270 nan 0.000 0.785 262 Y N -0.950 119.112 120.300 -0.396 0.000 2.425 262 Y HA -0.255 4.293 4.550 -0.004 0.000 0.285 262 Y C 1.283 177.312 175.900 0.215 0.000 1.170 262 Y CA 0.486 58.652 58.100 0.110 0.000 1.304 262 Y CB -0.725 37.935 38.460 0.334 0.000 0.972 262 Y HN 0.270 nan 8.280 nan 0.000 0.558 263 L N 0.846 122.309 121.223 0.401 0.000 2.081 263 L HA -0.288 4.050 4.340 -0.004 0.000 0.212 263 L C 2.764 179.811 176.870 0.296 0.000 1.080 263 L CA 2.323 57.384 54.840 0.369 0.000 0.754 263 L CB -0.765 41.389 42.059 0.158 0.000 0.893 263 L HN 0.491 nan 8.230 nan 0.000 0.433 264 Q N -1.244 118.662 119.800 0.177 0.000 2.297 264 Q HA -0.177 4.161 4.340 -0.004 0.000 0.204 264 Q C 1.248 177.337 176.000 0.148 0.000 0.962 264 Q CA 1.059 56.945 55.803 0.139 0.000 0.879 264 Q CB -0.333 28.454 28.738 0.082 0.000 0.947 264 Q HN 0.322 nan 8.270 nan 0.000 0.462 265 D N -0.376 120.157 120.400 0.221 0.000 2.358 265 D HA -0.078 4.560 4.640 -0.004 0.000 0.241 265 D C -0.495 175.474 176.300 -0.552 0.000 1.094 265 D CA 0.416 54.377 54.000 -0.065 0.000 0.907 265 D CB 0.169 41.006 40.800 0.062 0.000 0.893 265 D HN 0.408 nan 8.370 nan 0.000 0.528 266 Y N -1.713 118.620 120.300 0.055 0.000 2.954 266 Y HA 0.278 4.826 4.550 -0.003 0.000 0.267 266 Y C 0.827 176.735 175.900 0.013 0.000 1.093 266 Y CA -0.228 57.873 58.100 0.001 0.000 1.257 266 Y CB 1.021 39.484 38.460 0.005 0.000 1.317 266 Y HN -0.046 nan 8.280 nan 0.000 0.587 267 G N 1.400 110.274 108.800 0.124 0.000 3.026 267 G HA2 -0.002 3.955 3.960 -0.004 0.000 0.252 267 G HA3 -0.002 3.955 3.960 -0.004 0.000 0.252 267 G C -0.999 173.966 174.900 0.108 0.000 1.070 267 G CA -0.448 44.709 45.100 0.095 0.000 1.183 267 G HN 0.080 nan 8.290 nan 0.000 0.571 268 M N -0.105 119.556 119.600 0.103 0.000 2.578 268 M HA 0.692 5.169 4.480 -0.004 0.000 0.276 268 M C 0.814 177.168 176.300 0.090 0.000 1.245 268 M CA 0.395 55.768 55.300 0.121 0.000 0.871 268 M CB 1.741 34.420 32.600 0.131 0.000 1.722 268 M HN 1.166 nan 8.290 nan 0.000 0.473 269 G N 2.334 111.215 108.800 0.135 0.000 2.614 269 G HA2 0.217 4.175 3.960 -0.004 0.000 0.229 269 G HA3 0.217 4.175 3.960 -0.004 0.000 0.229 269 G C -2.472 172.341 174.900 -0.146 0.000 1.232 269 G CA -0.596 44.441 45.100 -0.104 0.000 0.857 269 G HN 0.504 nan 8.290 nan 0.000 0.560 270 P HA 0.084 nan 4.420 nan 0.000 0.267 270 P C 0.108 177.343 177.300 -0.109 0.000 1.200 270 P CA -0.282 62.744 63.100 -0.123 0.000 0.772 270 P CB 0.697 32.323 31.700 -0.123 0.000 0.855 271 E N 1.426 121.596 120.200 -0.050 0.000 3.557 271 E HA -0.144 4.204 4.350 -0.004 0.000 0.264 271 E C -0.353 176.225 176.600 -0.036 0.000 0.847 271 E CA 0.903 57.283 56.400 -0.033 0.000 0.966 271 E CB -0.559 29.132 29.700 -0.016 0.000 0.905 271 E HN 0.316 nan 8.360 nan 0.000 0.567 272 T N 6.353 120.898 114.554 -0.015 0.000 2.909 272 T HA 0.451 4.799 4.350 -0.004 0.000 0.286 272 T C -2.308 172.399 174.700 0.012 0.000 1.002 272 T CA -2.038 60.067 62.100 0.009 0.000 1.074 272 T CB 0.716 69.618 68.868 0.057 0.000 0.984 272 T HN 0.392 nan 8.240 nan 0.000 0.495 273 P HA 0.017 nan 4.420 nan 0.000 0.269 273 P C 0.903 178.220 177.300 0.028 0.000 1.211 273 P CA -0.365 62.747 63.100 0.020 0.000 0.781 273 P CB 0.628 32.341 31.700 0.022 0.000 0.877 274 L N 2.227 123.471 121.223 0.036 0.000 2.012 274 L HA -0.065 4.273 4.340 -0.004 0.000 0.210 274 L C 2.411 179.315 176.870 0.056 0.000 1.073 274 L CA 2.671 57.549 54.840 0.063 0.000 0.748 274 L CB -1.483 40.630 42.059 0.090 0.000 0.891 274 L HN 0.648 nan 8.230 nan 0.000 0.431 275 G N -2.358 106.466 108.800 0.040 0.000 3.233 275 G HA2 0.035 3.992 3.960 -0.004 0.000 0.227 275 G HA3 0.035 3.992 3.960 -0.004 0.000 0.227 275 G C 1.028 175.938 174.900 0.017 0.000 1.175 275 G CA -0.091 45.022 45.100 0.022 0.000 0.781 275 G HN 0.402 nan 8.290 nan 0.000 0.542 276 E N -0.390 119.824 120.200 0.024 0.000 2.601 276 E HA 0.098 4.446 4.350 -0.004 0.000 0.219 276 E C -2.138 174.482 176.600 0.033 0.000 0.964 276 E CA -1.128 55.288 56.400 0.027 0.000 1.050 276 E CB 0.624 30.345 29.700 0.034 0.000 1.068 276 E HN 0.110 nan 8.360 nan 0.000 0.496 277 P HA -0.205 nan 4.420 nan 0.000 0.244 277 P C -0.795 176.527 177.300 0.037 0.000 1.080 277 P CA 1.251 64.371 63.100 0.033 0.000 0.794 277 P CB 0.040 31.747 31.700 0.011 0.000 0.689 278 K N 2.742 123.188 120.400 0.077 0.000 2.098 278 K HA 0.223 4.541 4.320 -0.004 0.000 0.258 278 K C 0.476 177.072 176.600 -0.007 0.000 0.973 278 K CA -0.844 55.476 56.287 0.055 0.000 0.898 278 K CB 1.177 33.772 32.500 0.158 0.000 1.057 278 K HN 0.356 nan 8.250 nan 0.000 0.447 279 N N 2.035 120.682 118.700 -0.088 0.000 2.492 279 N HA -0.083 4.655 4.740 -0.004 0.000 0.262 279 N C -0.473 174.914 175.510 -0.206 0.000 1.202 279 N CA 0.086 53.068 53.050 -0.112 0.000 0.926 279 N CB 0.264 38.688 38.487 -0.104 0.000 1.078 279 N HN 0.538 nan 8.380 nan 0.000 0.454 280 K N 2.053 122.391 120.400 -0.104 0.000 3.148 280 K HA -0.279 4.039 4.320 -0.004 0.000 0.267 280 K C -0.989 175.607 176.600 -0.007 0.000 0.996 280 K CA 1.392 57.636 56.287 -0.072 0.000 0.737 280 K CB -2.264 30.179 32.500 -0.096 0.000 1.308 280 K HN 0.726 nan 8.250 nan 0.000 0.470 281 Y N -0.119 120.194 120.300 0.022 0.000 2.515 281 Y HA 0.195 4.743 4.550 -0.003 0.000 0.267 281 Y C 0.579 176.492 175.900 0.023 0.000 1.058 281 Y CA -0.413 57.701 58.100 0.023 0.000 1.231 281 Y CB 0.752 39.222 38.460 0.017 0.000 1.350 281 Y HN 0.497 nan 8.280 nan 0.000 0.554 282 M N -1.059 118.644 119.600 0.172 0.000 2.898 282 M HA -0.005 4.473 4.480 -0.004 0.000 0.112 282 M C -0.317 176.020 176.300 0.062 0.000 0.532 282 M CA -0.007 55.355 55.300 0.103 0.000 1.072 282 M CB -0.200 32.450 32.600 0.084 0.000 1.069 282 M HN 0.107 nan 8.290 nan 0.000 0.607 283 E N 0.269 120.493 120.200 0.041 0.000 3.628 283 E HA -0.170 4.178 4.350 -0.004 0.000 0.309 283 E C -0.637 175.965 176.600 0.003 0.000 0.839 283 E CA 1.572 57.978 56.400 0.011 0.000 1.123 283 E CB -0.425 29.269 29.700 -0.009 0.000 1.568 283 E HN 1.119 nan 8.360 nan 0.000 0.440 284 L N -1.649 119.581 121.223 0.010 0.000 2.345 284 L HA 0.387 4.725 4.340 -0.004 0.000 0.281 284 L C -0.154 176.713 176.870 -0.005 0.000 1.313 284 L CA 0.578 55.408 54.840 -0.017 0.000 0.624 284 L CB 0.202 42.246 42.059 -0.025 0.000 0.913 284 L HN 0.137 nan 8.230 nan 0.000 0.522 285 G N -0.262 108.545 108.800 0.013 0.000 3.209 285 G HA2 0.652 4.610 3.960 -0.004 0.000 0.236 285 G HA3 0.652 4.610 3.960 -0.004 0.000 0.236 285 G C -2.642 172.269 174.900 0.018 0.000 1.329 285 G CA -1.475 43.639 45.100 0.023 0.000 1.015 285 G HN 0.098 nan 8.290 nan 0.000 0.571 286 P HA -0.047 nan 4.420 nan 0.000 0.249 286 P C 1.179 178.492 177.300 0.022 0.000 1.140 286 P CA 0.066 63.184 63.100 0.030 0.000 0.803 286 P CB 0.281 32.007 31.700 0.042 0.000 0.745 287 R N 3.741 124.251 120.500 0.015 0.000 2.292 287 R HA -0.291 4.047 4.340 -0.004 0.000 0.268 287 R C 0.743 177.045 176.300 0.003 0.000 1.150 287 R CA 2.356 58.460 56.100 0.007 0.000 0.993 287 R CB -0.232 30.078 30.300 0.016 0.000 0.901 287 R HN 0.528 nan 8.270 nan 0.000 0.470 288 D N -0.955 119.449 120.400 0.008 0.000 2.277 288 D HA -0.019 4.619 4.640 -0.004 0.000 0.209 288 D C 1.747 178.042 176.300 -0.010 0.000 0.970 288 D CA 0.290 54.291 54.000 0.002 0.000 0.874 288 D CB 0.082 40.886 40.800 0.007 0.000 0.982 288 D HN 0.289 nan 8.370 nan 0.000 0.504 289 K N 0.937 121.340 120.400 0.006 0.000 2.032 289 K HA -0.106 4.212 4.320 -0.004 0.000 0.209 289 K C 2.234 178.822 176.600 -0.021 0.000 1.048 289 K CA 0.982 57.272 56.287 0.006 0.000 0.927 289 K CB -0.062 32.464 32.500 0.043 0.000 0.712 289 K HN -0.025 nan 8.250 nan 0.000 0.441 290 V N 0.659 120.578 119.914 0.007 0.000 2.358 290 V HA -0.220 3.898 4.120 -0.004 0.000 0.246 290 V C 2.407 178.498 176.094 -0.005 0.000 1.047 290 V CA 1.996 64.312 62.300 0.026 0.000 1.035 290 V CB -0.459 31.400 31.823 0.059 0.000 0.658 290 V HN 0.374 nan 8.190 nan 0.000 0.452 291 S N -0.578 115.116 115.700 -0.010 0.000 2.399 291 S HA -0.320 4.148 4.470 -0.004 0.000 0.231 291 S C 2.101 176.665 174.600 -0.061 0.000 1.022 291 S CA 2.184 60.379 58.200 -0.008 0.000 0.983 291 S CB -0.255 62.948 63.200 0.006 0.000 0.803 291 S HN 0.692 nan 8.310 nan 0.000 0.480 292 Q N 0.189 119.899 119.800 -0.151 0.000 2.172 292 Q HA 0.183 4.521 4.340 -0.004 0.000 0.200 292 Q C 1.725 177.301 176.000 -0.707 0.000 0.964 292 Q CA 0.997 56.573 55.803 -0.377 0.000 0.855 292 Q CB -0.424 28.119 28.738 -0.325 0.000 0.918 292 Q HN 0.649 nan 8.270 nan 0.000 0.444 293 A N -0.339 122.196 122.820 -0.475 0.000 2.253 293 A HA -0.083 4.235 4.320 -0.004 0.000 0.203 293 A C 1.143 178.345 177.584 -0.637 0.000 1.272 293 A CA 0.346 51.980 52.037 -0.672 0.000 0.847 293 A CB -0.697 18.008 19.000 -0.492 0.000 0.772 293 A HN 0.593 nan 8.150 nan 0.000 0.494 294 F N -1.246 118.376 119.950 -0.548 0.000 2.390 294 F HA 0.160 4.685 4.527 -0.003 0.000 0.281 294 F C 1.845 177.572 175.800 -0.120 0.000 1.016 294 F CA 1.134 58.968 58.000 -0.276 0.000 1.286 294 F CB -0.471 38.481 39.000 -0.079 0.000 1.134 294 F HN 0.519 nan 8.300 nan 0.000 0.597 295 W N 1.474 122.722 121.300 -0.086 0.000 2.338 295 W HA -0.199 4.459 4.660 -0.004 0.000 0.304 295 W C 2.129 178.632 176.519 -0.027 0.000 1.212 295 W CA 1.965 59.276 57.345 -0.056 0.000 1.264 295 W CB -1.723 27.660 29.460 -0.129 0.000 1.142 295 W HN 0.083 nan 8.180 nan 0.000 0.512 296 H N 0.898 119.783 119.070 -0.308 0.000 2.289 296 H HA -0.158 4.396 4.556 -0.004 0.000 0.294 296 H C 1.950 177.263 175.328 -0.025 0.000 1.095 296 H CA 2.276 58.228 56.048 -0.160 0.000 1.256 296 H CB -0.980 28.560 29.762 -0.369 0.000 1.359 296 H HN 0.241 nan 8.280 nan 0.000 0.487 297 E N -0.397 119.740 120.200 -0.105 0.000 2.268 297 E HA -0.141 4.207 4.350 -0.004 0.000 0.195 297 E C 2.192 178.707 176.600 -0.141 0.000 0.995 297 E CA 0.243 56.553 56.400 -0.150 0.000 0.836 297 E CB -0.286 29.179 29.700 -0.391 0.000 0.763 297 E HN 0.548 nan 8.360 nan 0.000 0.491 298 W N 1.891 123.025 121.300 -0.277 0.000 2.441 298 W HA -0.061 4.597 4.660 -0.003 0.000 0.302 298 W C 2.131 178.609 176.519 -0.069 0.000 1.191 298 W CA 1.206 58.412 57.345 -0.232 0.000 1.327 298 W CB 0.010 29.325 29.460 -0.243 0.000 1.128 298 W HN -0.123 nan 8.180 nan 0.000 0.522 299 R N 0.297 120.821 120.500 0.042 0.000 2.115 299 R HA -0.100 4.238 4.340 -0.004 0.000 0.230 299 R C 2.177 178.361 176.300 -0.194 0.000 1.111 299 R CA 1.427 57.444 56.100 -0.139 0.000 0.976 299 R CB -0.567 29.837 30.300 0.173 0.000 0.870 299 R HN 0.132 nan 8.270 nan 0.000 0.445 300 K N -0.181 120.173 120.400 -0.076 0.000 2.147 300 K HA -0.112 4.206 4.320 -0.004 0.000 0.205 300 K C 0.925 177.439 176.600 -0.145 0.000 1.049 300 K CA 1.309 57.558 56.287 -0.064 0.000 0.936 300 K CB 0.065 32.575 32.500 0.016 0.000 0.722 300 K HN 0.430 nan 8.250 nan 0.000 0.446 301 G N 0.452 109.107 108.800 -0.242 0.000 2.144 301 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.218 301 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.218 301 G C -0.045 174.761 174.900 -0.157 0.000 0.988 301 G CA 0.183 45.130 45.100 -0.255 0.000 0.659 301 G HN 0.444 nan 8.290 nan 0.000 0.522 302 N N 1.319 119.953 118.700 -0.110 0.000 2.410 302 N HA 0.229 4.967 4.740 -0.004 0.000 0.231 302 N C 0.648 176.142 175.510 -0.025 0.000 1.172 302 N CA 0.603 53.632 53.050 -0.035 0.000 0.849 302 N CB 0.256 38.772 38.487 0.048 0.000 1.116 302 N HN 0.646 nan 8.380 nan 0.000 0.485 303 T N -2.282 112.232 114.554 -0.067 0.000 2.926 303 T HA 0.552 4.900 4.350 -0.004 0.000 0.289 303 T C -0.260 174.436 174.700 -0.008 0.000 1.054 303 T CA -0.745 61.343 62.100 -0.020 0.000 1.015 303 T CB 1.712 70.579 68.868 -0.002 0.000 1.167 303 T HN -0.182 nan 8.240 nan 0.000 0.526 304 I N 1.875 122.468 120.570 0.037 0.000 2.331 304 I HA 0.440 4.608 4.170 -0.004 0.000 0.292 304 I C 0.660 176.856 176.117 0.132 0.000 0.998 304 I CA -0.217 61.115 61.300 0.055 0.000 1.267 304 I CB 1.480 39.520 38.000 0.066 0.000 1.386 304 I HN 0.735 nan 8.210 nan 0.000 0.476 305 S N 4.528 120.287 115.700 0.099 0.000 2.513 305 S HA 0.678 5.146 4.470 -0.004 0.000 0.276 305 S C 0.037 174.705 174.600 0.113 0.000 1.254 305 S CA -0.366 57.902 58.200 0.113 0.000 1.053 305 S CB 0.084 63.332 63.200 0.079 0.000 0.958 305 S HN 0.791 nan 8.310 nan 0.000 0.491 306 T N 2.439 117.062 114.554 0.116 0.000 2.888 306 T HA 0.586 4.934 4.350 -0.004 0.000 0.288 306 T C -2.435 172.309 174.700 0.074 0.000 1.063 306 T CA -1.708 60.448 62.100 0.094 0.000 1.010 306 T CB 0.928 69.853 68.868 0.095 0.000 1.214 306 T HN 0.279 nan 8.240 nan 0.000 0.533 307 P HA 0.152 nan 4.420 nan 0.000 0.231 307 P C 0.918 178.244 177.300 0.044 0.000 1.158 307 P CA 0.423 63.551 63.100 0.047 0.000 0.763 307 P CB 0.122 31.844 31.700 0.037 0.000 0.805 308 R N -0.869 119.655 120.500 0.040 0.000 2.476 308 R HA 0.444 4.781 4.340 -0.004 0.000 0.276 308 R C 0.630 176.947 176.300 0.029 0.000 0.941 308 R CA 0.317 56.427 56.100 0.016 0.000 1.088 308 R CB 0.217 30.501 30.300 -0.026 0.000 1.216 308 R HN 0.152 nan 8.270 nan 0.000 0.533 309 G N -0.192 108.655 108.800 0.078 0.000 2.331 309 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.479 309 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.479 309 G C -1.664 173.338 174.900 0.170 0.000 1.262 309 G CA -0.680 44.493 45.100 0.123 0.000 1.029 309 G HN 0.184 nan 8.290 nan 0.000 0.487 310 D N -0.382 120.165 120.400 0.246 0.000 2.253 310 D HA 0.644 5.282 4.640 -0.004 0.000 0.249 310 D C 0.625 177.137 176.300 0.354 0.000 1.049 310 D CA 0.647 54.831 54.000 0.307 0.000 0.929 310 D CB 2.090 43.159 40.800 0.449 0.000 1.176 310 D HN 1.294 nan 8.370 nan 0.000 0.437 311 V N -1.912 118.220 119.914 0.364 0.000 3.258 311 V HA 0.665 4.783 4.120 -0.004 0.000 0.299 311 V C -1.149 175.223 176.094 0.464 0.000 1.376 311 V CA -0.920 61.647 62.300 0.446 0.000 1.063 311 V CB 1.529 33.534 31.823 0.302 0.000 1.103 311 V HN 0.303 nan 8.190 nan 0.000 0.451 312 V N 0.882 121.120 119.914 0.539 0.000 2.769 312 V HA 0.566 4.684 4.120 -0.004 0.000 0.312 312 V C -0.863 175.558 176.094 0.545 0.000 1.058 312 V CA -0.559 62.036 62.300 0.493 0.000 0.952 312 V CB 2.047 34.208 31.823 0.564 0.000 1.019 312 V HN 0.874 nan 8.190 nan 0.000 0.445 313 Y N 2.869 123.240 120.300 0.118 0.000 2.352 313 Y HA 0.522 5.070 4.550 -0.004 0.000 0.326 313 Y C -0.010 175.908 175.900 0.030 0.000 1.166 313 Y CA -0.967 57.170 58.100 0.061 0.000 1.182 313 Y CB 1.768 40.252 38.460 0.039 0.000 1.216 313 Y HN 0.380 nan 8.280 nan 0.000 0.474 314 L N 4.267 125.573 121.223 0.139 0.000 2.435 314 L HA 0.331 4.669 4.340 -0.004 0.000 0.253 314 L C -0.810 176.099 176.870 0.065 0.000 1.087 314 L CA -0.520 54.364 54.840 0.073 0.000 0.950 314 L CB -0.238 41.841 42.059 0.033 0.000 1.304 314 L HN 0.501 nan 8.230 nan 0.000 0.453 315 D N 2.696 123.161 120.400 0.109 0.000 2.389 315 D HA 0.241 4.879 4.640 -0.004 0.000 0.247 315 D C 0.526 176.936 176.300 0.182 0.000 1.128 315 D CA 0.297 54.384 54.000 0.145 0.000 0.884 315 D CB 1.028 41.922 40.800 0.157 0.000 1.194 315 D HN 0.614 nan 8.370 nan 0.000 0.441 316 L N 3.294 124.592 121.223 0.125 0.000 3.515 316 L HA 0.135 4.473 4.340 -0.004 0.000 0.322 316 L C 2.015 178.885 176.870 0.000 0.000 1.225 316 L CA -0.306 54.514 54.840 -0.032 0.000 1.104 316 L CB 0.084 42.109 42.059 -0.056 0.000 1.506 316 L HN 0.381 nan 8.230 nan 0.000 0.624 317 R N 0.984 121.582 120.500 0.164 0.000 2.332 317 R HA -0.194 4.144 4.340 -0.004 0.000 0.239 317 R C 1.461 177.866 176.300 0.176 0.000 1.160 317 R CA 1.997 58.179 56.100 0.137 0.000 1.020 317 R CB -0.610 29.762 30.300 0.120 0.000 0.859 317 R HN 0.571 nan 8.270 nan 0.000 0.478 318 H N -1.683 117.385 119.070 -0.004 0.000 2.986 318 H HA 0.102 4.656 4.556 -0.004 0.000 0.267 318 H C 1.681 177.007 175.328 -0.002 0.000 1.072 318 H CA -0.283 55.764 56.048 -0.002 0.000 1.202 318 H CB -0.236 29.526 29.762 -0.000 0.000 1.535 318 H HN 0.141 nan 8.280 nan 0.000 0.522 319 L N 2.158 123.131 121.223 -0.417 0.000 1.955 319 L HA 0.203 4.541 4.340 -0.004 0.000 0.213 319 L C 0.792 177.587 176.870 -0.126 0.000 1.072 319 L CA 2.461 57.117 54.840 -0.307 0.000 0.755 319 L CB -0.676 41.226 42.059 -0.261 0.000 0.888 319 L HN 0.674 nan 8.230 nan 0.000 0.432 320 G N -2.368 106.383 108.800 -0.081 0.000 2.343 320 G HA2 0.183 4.141 3.960 -0.004 0.000 0.298 320 G HA3 0.183 4.141 3.960 -0.004 0.000 0.298 320 G C -0.334 174.547 174.900 -0.033 0.000 1.644 320 G CA -0.051 45.027 45.100 -0.037 0.000 0.958 320 G HN 0.101 nan 8.290 nan 0.000 0.702 321 E N 0.607 120.801 120.200 -0.010 0.000 2.057 321 E HA 0.106 4.453 4.350 -0.004 0.000 0.190 321 E C 2.317 178.952 176.600 0.058 0.000 0.969 321 E CA 1.110 57.507 56.400 -0.006 0.000 0.812 321 E CB 0.027 29.742 29.700 0.024 0.000 0.777 321 E HN 0.558 nan 8.360 nan 0.000 0.455 322 K N 0.790 121.236 120.400 0.076 0.000 2.209 322 K HA -0.061 4.256 4.320 -0.004 0.000 0.204 322 K C 1.824 178.473 176.600 0.082 0.000 1.048 322 K CA 0.994 57.340 56.287 0.098 0.000 0.940 322 K CB 0.027 32.561 32.500 0.058 0.000 0.729 322 K HN 0.011 nan 8.250 nan 0.000 0.451 323 K N 0.412 120.839 120.400 0.045 0.000 2.098 323 K HA -0.045 4.273 4.320 -0.004 0.000 0.203 323 K C 2.012 178.632 176.600 0.033 0.000 1.051 323 K CA 0.390 56.697 56.287 0.033 0.000 0.957 323 K CB -0.157 32.347 32.500 0.006 0.000 0.738 323 K HN -0.029 nan 8.250 nan 0.000 0.447 324 L N 1.838 123.060 121.223 -0.002 0.000 1.978 324 L HA -0.258 4.080 4.340 -0.004 0.000 0.218 324 L C 2.199 179.061 176.870 -0.013 0.000 1.075 324 L CA 2.024 56.837 54.840 -0.044 0.000 0.767 324 L CB -0.906 41.076 42.059 -0.129 0.000 0.890 324 L HN 0.282 nan 8.230 nan 0.000 0.434 325 H N -0.166 118.913 119.070 0.014 0.000 2.321 325 H HA -0.252 4.302 4.556 -0.004 0.000 0.295 325 H C 2.245 177.586 175.328 0.023 0.000 1.102 325 H CA 2.020 58.078 56.048 0.016 0.000 1.266 325 H CB -0.224 29.544 29.762 0.009 0.000 1.363 325 H HN 0.614 nan 8.280 nan 0.000 0.492 326 E N 0.545 120.839 120.200 0.156 0.000 2.097 326 E HA -0.154 4.194 4.350 -0.004 0.000 0.196 326 E C 0.195 176.851 176.600 0.094 0.000 1.000 326 E CA 0.871 57.331 56.400 0.101 0.000 0.804 326 E CB 0.301 30.049 29.700 0.079 0.000 0.740 326 E HN 0.144 nan 8.360 nan 0.000 0.454 327 R N 0.184 120.741 120.500 0.096 0.000 2.514 327 R HA 0.284 4.622 4.340 -0.004 0.000 0.301 327 R C -0.179 176.187 176.300 0.111 0.000 0.962 327 R CA -0.839 55.329 56.100 0.113 0.000 0.882 327 R CB 0.882 31.255 30.300 0.122 0.000 1.143 327 R HN 0.181 nan 8.270 nan 0.000 0.452 328 L N 2.388 123.691 121.223 0.134 0.000 3.720 328 L HA -0.191 4.147 4.340 -0.004 0.000 0.555 328 L C -1.149 175.802 176.870 0.134 0.000 1.040 328 L CA -0.327 54.603 54.840 0.151 0.000 0.913 328 L CB -0.745 41.423 42.059 0.182 0.000 1.035 328 L HN 0.417 nan 8.230 nan 0.000 0.717 329 P HA -0.173 nan 4.420 nan 0.000 0.233 329 P C 1.504 178.907 177.300 0.171 0.000 1.167 329 P CA 0.949 64.112 63.100 0.105 0.000 0.770 329 P CB 0.147 31.906 31.700 0.098 0.000 0.837 330 F N 0.881 120.832 119.950 0.002 0.000 2.171 330 F HA -0.176 4.349 4.527 -0.004 0.000 0.300 330 F C 2.219 178.016 175.800 -0.005 0.000 1.090 330 F CA 0.609 58.604 58.000 -0.009 0.000 1.293 330 F CB -0.193 38.808 39.000 0.002 0.000 1.013 330 F HN -0.248 nan 8.300 nan 0.000 0.486 331 I N 0.100 120.749 120.570 0.131 0.000 2.118 331 I HA -0.439 3.729 4.170 -0.004 0.000 0.241 331 I C 2.453 178.559 176.117 -0.018 0.000 1.070 331 I CA 1.596 62.904 61.300 0.014 0.000 1.327 331 I CB -0.908 37.110 38.000 0.031 0.000 1.034 331 I HN 0.303 nan 8.210 nan 0.000 0.405 332 C N 0.034 119.337 119.300 0.006 0.000 2.467 332 C HA -0.000 4.458 4.460 -0.004 0.000 0.279 332 C C 2.460 177.436 174.990 -0.024 0.000 1.347 332 C CA -0.156 58.845 59.018 -0.027 0.000 1.748 332 C CB -1.214 26.497 27.740 -0.047 0.000 1.977 332 C HN 0.468 nan 8.230 nan 0.000 0.501 333 E N 1.843 122.065 120.200 0.037 0.000 2.007 333 E HA -0.165 4.183 4.350 -0.004 0.000 0.194 333 E C 2.099 178.646 176.600 -0.088 0.000 0.999 333 E CA 1.391 57.813 56.400 0.037 0.000 0.811 333 E CB -0.327 29.510 29.700 0.228 0.000 0.762 333 E HN 0.629 nan 8.360 nan 0.000 0.450 334 L N 0.932 122.072 121.223 -0.139 0.000 2.042 334 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 334 L C 2.626 179.395 176.870 -0.169 0.000 1.076 334 L CA 1.242 55.931 54.840 -0.251 0.000 0.749 334 L CB -0.695 41.242 42.059 -0.204 0.000 0.893 334 L HN 0.119 nan 8.230 nan 0.000 0.432 335 A N 0.742 123.497 122.820 -0.109 0.000 1.869 335 A HA -0.291 4.027 4.320 -0.004 0.000 0.218 335 A C 2.372 179.901 177.584 -0.091 0.000 1.203 335 A CA 2.406 54.393 52.037 -0.083 0.000 0.638 335 A CB -0.553 18.403 19.000 -0.074 0.000 0.831 335 A HN 0.429 nan 8.150 nan 0.000 0.450 336 K N -0.291 120.050 120.400 -0.099 0.000 2.026 336 K HA -0.011 4.307 4.320 -0.004 0.000 0.208 336 K C 2.356 178.880 176.600 -0.127 0.000 1.048 336 K CA 1.183 57.414 56.287 -0.094 0.000 0.929 336 K CB -0.407 32.044 32.500 -0.082 0.000 0.713 336 K HN 0.453 nan 8.250 nan 0.000 0.439 337 A N 1.109 123.798 122.820 -0.217 0.000 1.828 337 A HA -0.157 4.161 4.320 -0.004 0.000 0.215 337 A C 1.958 179.351 177.584 -0.318 0.000 1.203 337 A CA 1.358 53.174 52.037 -0.368 0.000 0.614 337 A CB -1.054 17.532 19.000 -0.691 0.000 0.844 337 A HN 0.380 nan 8.150 nan 0.000 0.445 338 Y N -1.256 119.007 120.300 -0.062 0.000 2.544 338 Y HA 0.089 4.637 4.550 -0.004 0.000 0.286 338 Y C 1.944 177.803 175.900 -0.068 0.000 1.141 338 Y CA 0.236 58.295 58.100 -0.067 0.000 1.299 338 Y CB 0.275 38.680 38.460 -0.092 0.000 1.030 338 Y HN 0.132 nan 8.280 nan 0.000 0.543 339 V N -1.957 117.977 119.914 0.034 0.000 2.939 339 V HA 0.401 4.519 4.120 -0.004 0.000 0.228 339 V C 1.657 177.738 176.094 -0.022 0.000 1.162 339 V CA 1.053 63.350 62.300 -0.005 0.000 1.222 339 V CB 0.104 31.902 31.823 -0.041 0.000 1.053 339 V HN 0.314 nan 8.190 nan 0.000 0.504 340 G N -0.349 108.427 108.800 -0.040 0.000 2.370 340 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.174 340 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.174 340 G C -0.109 174.764 174.900 -0.045 0.000 1.002 340 G CA 0.117 45.194 45.100 -0.037 0.000 0.730 340 G HN 0.347 nan 8.290 nan 0.000 0.497 341 V N 2.178 122.056 119.914 -0.059 0.000 2.370 341 V HA 0.486 4.604 4.120 -0.004 0.000 0.279 341 V C -0.560 175.497 176.094 -0.062 0.000 1.029 341 V CA -0.766 61.494 62.300 -0.066 0.000 0.870 341 V CB 1.758 33.523 31.823 -0.097 0.000 0.984 341 V HN 0.296 nan 8.190 nan 0.000 0.451 342 D N 7.028 127.398 120.400 -0.050 0.000 2.380 342 D HA 0.261 4.899 4.640 -0.004 0.000 0.230 342 D C -1.551 174.721 176.300 -0.046 0.000 1.154 342 D CA -1.828 52.143 54.000 -0.048 0.000 0.859 342 D CB 2.184 42.961 40.800 -0.038 0.000 1.045 342 D HN 0.194 nan 8.370 nan 0.000 0.495 343 P HA -0.305 nan 4.420 nan 0.000 0.230 343 P C 1.542 178.825 177.300 -0.029 0.000 1.150 343 P CA 1.904 64.977 63.100 -0.046 0.000 0.933 343 P CB 0.091 31.756 31.700 -0.058 0.000 0.785 344 V N -2.242 117.652 119.914 -0.033 0.000 2.548 344 V HA -0.111 4.007 4.120 -0.004 0.000 0.249 344 V C 2.146 178.241 176.094 0.002 0.000 1.055 344 V CA 2.073 64.364 62.300 -0.015 0.000 1.065 344 V CB -1.288 30.520 31.823 -0.024 0.000 0.681 344 V HN 0.086 nan 8.190 nan 0.000 0.462 345 K N 0.557 120.954 120.400 -0.006 0.000 2.361 345 K HA 0.124 4.441 4.320 -0.004 0.000 0.196 345 K C 0.706 177.310 176.600 0.005 0.000 1.039 345 K CA 0.789 57.076 56.287 0.001 0.000 1.001 345 K CB 0.313 32.809 32.500 -0.006 0.000 0.795 345 K HN 0.741 nan 8.250 nan 0.000 0.495 346 E N 0.035 120.234 120.200 -0.002 0.000 2.401 346 E HA 0.271 4.619 4.350 -0.004 0.000 0.280 346 E C -2.916 173.672 176.600 -0.020 0.000 1.039 346 E CA -2.043 54.355 56.400 -0.004 0.000 0.814 346 E CB 1.955 31.638 29.700 -0.027 0.000 1.275 346 E HN -0.168 nan 8.360 nan 0.000 0.448 347 P HA 0.267 nan 4.420 nan 0.000 0.280 347 P C -0.270 176.918 177.300 -0.186 0.000 1.244 347 P CA -0.136 62.948 63.100 -0.027 0.000 0.784 347 P CB 0.547 32.313 31.700 0.110 0.000 0.913 348 I N 5.065 125.558 120.570 -0.128 0.000 2.581 348 I HA 0.064 4.232 4.170 -0.004 0.000 0.285 348 I C -2.000 173.987 176.117 -0.216 0.000 1.129 348 I CA -1.821 59.384 61.300 -0.159 0.000 1.397 348 I CB -0.191 37.757 38.000 -0.086 0.000 1.399 348 I HN 0.076 nan 8.210 nan 0.000 0.537 349 P HA 0.094 nan 4.420 nan 0.000 0.276 349 P C -0.428 176.832 177.300 -0.067 0.000 1.253 349 P CA -0.007 62.939 63.100 -0.257 0.000 0.766 349 P CB 0.872 32.407 31.700 -0.274 0.000 0.845 350 V N 1.949 121.885 119.914 0.037 0.000 3.164 350 V HA 0.948 5.066 4.120 -0.004 0.000 0.313 350 V C -0.564 175.566 176.094 0.061 0.000 1.188 350 V CA -1.206 61.103 62.300 0.014 0.000 1.058 350 V CB 2.434 34.258 31.823 0.001 0.000 1.110 350 V HN 0.644 nan 8.190 nan 0.000 0.453 351 R N -0.406 120.054 120.500 -0.067 0.000 2.765 351 R HA 0.643 4.980 4.340 -0.004 0.000 0.277 351 R C -3.491 172.603 176.300 -0.342 0.000 1.028 351 R CA -1.217 54.739 56.100 -0.239 0.000 0.860 351 R CB 1.103 31.325 30.300 -0.131 0.000 1.270 351 R HN 0.491 nan 8.270 nan 0.000 0.484 352 P HA 0.333 nan 4.420 nan 0.000 0.290 352 P C -1.036 176.195 177.300 -0.114 0.000 1.276 352 P CA -0.168 62.772 63.100 -0.266 0.000 0.808 352 P CB 1.778 33.303 31.700 -0.293 0.000 0.966 353 T N -0.767 113.710 114.554 -0.130 0.000 2.618 353 T HA 0.741 5.089 4.350 -0.004 0.000 0.293 353 T C -0.812 173.402 174.700 -0.811 0.000 1.093 353 T CA -1.004 60.900 62.100 -0.326 0.000 1.061 353 T CB 0.515 69.285 68.868 -0.164 0.000 1.498 353 T HN 0.184 nan 8.240 nan 0.000 0.494 354 A N 0.510 122.885 122.820 -0.741 0.000 2.404 354 A HA 0.616 4.934 4.320 -0.004 0.000 0.273 354 A C -0.023 177.466 177.584 -0.159 0.000 1.144 354 A CA 0.066 51.688 52.037 -0.692 0.000 0.806 354 A CB -0.624 18.065 19.000 -0.519 0.000 1.080 354 A HN 0.993 nan 8.150 nan 0.000 0.509 355 H N 1.566 120.514 119.070 -0.203 0.000 5.246 355 H HA 0.382 4.936 4.556 -0.003 0.000 0.117 355 H C -0.261 175.101 175.328 0.056 0.000 1.327 355 H CA -0.030 56.000 56.048 -0.030 0.000 0.393 355 H CB -0.135 29.630 29.762 0.006 0.000 1.660 355 H HN 0.659 nan 8.280 nan 0.000 0.203 356 Y N 0.582 120.884 120.300 0.003 0.000 2.296 356 Y HA 0.258 4.806 4.550 -0.004 0.000 0.343 356 Y C -0.070 175.837 175.900 0.012 0.000 1.292 356 Y CA 0.538 58.607 58.100 -0.050 0.000 1.490 356 Y CB 0.689 39.154 38.460 0.009 0.000 1.359 356 Y HN 0.498 nan 8.280 nan 0.000 0.599 357 T N 1.584 116.255 114.554 0.194 0.000 3.011 357 T HA 0.495 4.843 4.350 -0.004 0.000 0.303 357 T C -0.905 173.623 174.700 -0.288 0.000 0.997 357 T CA -0.930 61.162 62.100 -0.013 0.000 1.007 357 T CB 0.883 69.786 68.868 0.060 0.000 1.017 357 T HN 0.543 nan 8.240 nan 0.000 0.443 358 M N 2.163 121.641 119.600 -0.204 0.000 2.654 358 M HA 0.764 5.241 4.480 -0.004 0.000 0.310 358 M C 0.579 176.762 176.300 -0.195 0.000 1.211 358 M CA -0.143 55.022 55.300 -0.224 0.000 0.947 358 M CB 1.976 34.476 32.600 -0.167 0.000 1.647 358 M HN 1.348 nan 8.290 nan 0.000 0.481 359 G N -0.000 108.687 108.800 -0.188 0.000 2.788 359 G HA2 0.271 4.229 3.960 -0.004 0.000 0.686 359 G HA3 0.271 4.229 3.960 -0.004 0.000 0.686 359 G C -0.223 174.609 174.900 -0.113 0.000 1.147 359 G CA -0.215 44.763 45.100 -0.205 0.000 0.755 359 G HN 1.248 nan 8.290 nan 0.000 0.634 360 G N -0.171 108.570 108.800 -0.097 0.000 4.259 360 G HA2 0.394 4.352 3.960 -0.004 0.000 0.131 360 G HA3 0.394 4.352 3.960 -0.004 0.000 0.131 360 G C -0.488 174.355 174.900 -0.095 0.000 2.033 360 G CA 0.552 45.594 45.100 -0.097 0.000 0.934 360 G HN 1.399 nan 8.290 nan 0.000 0.285 361 I N 2.062 122.570 120.570 -0.103 0.000 2.378 361 I HA 0.464 4.631 4.170 -0.004 0.000 0.291 361 I C -0.211 175.854 176.117 -0.087 0.000 0.992 361 I CA -1.027 60.210 61.300 -0.105 0.000 1.154 361 I CB 1.958 39.892 38.000 -0.110 0.000 1.315 361 I HN 0.381 nan 8.210 nan 0.000 0.448 362 E N 5.540 125.687 120.200 -0.087 0.000 2.130 362 E HA 0.517 4.865 4.350 -0.004 0.000 0.284 362 E C -0.716 175.833 176.600 -0.085 0.000 1.018 362 E CA -0.295 56.067 56.400 -0.063 0.000 0.817 362 E CB 0.703 30.375 29.700 -0.046 0.000 1.078 362 E HN 0.719 nan 8.360 nan 0.000 0.396 363 T N 1.084 115.611 114.554 -0.045 0.000 2.838 363 T HA 0.303 4.651 4.350 -0.004 0.000 0.292 363 T C -0.089 174.595 174.700 -0.026 0.000 1.113 363 T CA -0.937 61.130 62.100 -0.055 0.000 1.008 363 T CB 1.438 70.302 68.868 -0.007 0.000 1.259 363 T HN 0.496 nan 8.240 nan 0.000 0.520 364 D N 0.043 120.417 120.400 -0.043 0.000 2.453 364 D HA 0.081 4.719 4.640 -0.004 0.000 0.282 364 D C 1.049 177.305 176.300 -0.074 0.000 1.222 364 D CA -0.492 53.483 54.000 -0.042 0.000 1.079 364 D CB 0.327 41.099 40.800 -0.047 0.000 1.128 364 D HN 0.821 nan 8.370 nan 0.000 0.568 365 Q N -1.383 118.363 119.800 -0.091 0.000 2.466 365 Q HA 0.004 4.342 4.340 -0.004 0.000 0.210 365 Q C 0.198 175.900 176.000 -0.497 0.000 0.961 365 Q CA 0.538 56.245 55.803 -0.160 0.000 0.953 365 Q CB -0.417 28.307 28.738 -0.023 0.000 1.011 365 Q HN 0.260 nan 8.270 nan 0.000 0.516 366 N N -0.386 118.087 118.700 -0.378 0.000 2.241 366 N HA 0.142 4.880 4.740 -0.004 0.000 0.238 366 N C -0.942 174.372 175.510 -0.326 0.000 1.244 366 N CA -0.104 52.678 53.050 -0.447 0.000 0.880 366 N CB 0.431 38.774 38.487 -0.239 0.000 1.179 366 N HN 0.330 nan 8.380 nan 0.000 0.513 367 C N 1.170 120.303 119.300 -0.279 0.000 4.356 367 C HA -0.172 4.286 4.460 -0.004 0.000 0.296 367 C C -0.195 174.777 174.990 -0.031 0.000 1.424 367 C CA 0.179 59.070 59.018 -0.212 0.000 2.000 367 C CB -2.631 24.721 27.740 -0.646 0.000 1.262 367 C HN 0.460 nan 8.230 nan 0.000 0.789 368 E N 0.775 120.968 120.200 -0.011 0.000 2.152 368 E HA 0.322 4.669 4.350 -0.004 0.000 0.285 368 E C 0.470 176.969 176.600 -0.169 0.000 1.043 368 E CA 0.020 56.466 56.400 0.077 0.000 0.839 368 E CB 0.800 30.529 29.700 0.049 0.000 1.069 368 E HN 0.434 nan 8.360 nan 0.000 0.399 369 T N 3.264 117.398 114.554 -0.700 0.000 2.910 369 T HA 0.099 4.447 4.350 -0.004 0.000 0.293 369 T C 1.454 175.871 174.700 -0.472 0.000 1.015 369 T CA -0.756 60.857 62.100 -0.812 0.000 1.094 369 T CB 1.101 69.085 68.868 -1.473 0.000 0.968 369 T HN 0.377 nan 8.240 nan 0.000 0.521 370 R N 1.609 121.948 120.500 -0.268 0.000 2.122 370 R HA -0.115 4.223 4.340 -0.004 0.000 0.236 370 R C 2.262 178.512 176.300 -0.083 0.000 1.129 370 R CA 1.563 57.585 56.100 -0.131 0.000 0.925 370 R CB -0.789 29.457 30.300 -0.090 0.000 0.850 370 R HN 0.672 nan 8.270 nan 0.000 0.431 371 I N 1.260 121.776 120.570 -0.089 0.000 2.367 371 I HA -0.291 3.877 4.170 -0.004 0.000 0.256 371 I C 0.541 176.703 176.117 0.075 0.000 1.132 371 I CA 1.281 62.582 61.300 0.001 0.000 1.397 371 I CB -0.238 37.761 38.000 -0.002 0.000 1.074 371 I HN 0.281 nan 8.210 nan 0.000 0.435 372 K N 0.586 121.047 120.400 0.102 0.000 3.125 372 K HA -0.194 4.123 4.320 -0.004 0.000 0.268 372 K C 0.564 177.216 176.600 0.088 0.000 1.078 372 K CA 0.734 57.124 56.287 0.173 0.000 0.775 372 K CB -1.834 30.741 32.500 0.124 0.000 1.253 372 K HN 0.692 nan 8.250 nan 0.000 0.486 373 G N -0.815 108.066 108.800 0.135 0.000 4.386 373 G HA2 0.092 4.050 3.960 -0.004 0.000 0.219 373 G HA3 0.092 4.050 3.960 -0.004 0.000 0.219 373 G C -0.818 174.096 174.900 0.023 0.000 0.758 373 G CA -0.110 44.904 45.100 -0.143 0.000 0.861 373 G HN 0.091 nan 8.290 nan 0.000 0.642 374 L N 1.693 123.022 121.223 0.176 0.000 2.457 374 L HA 0.861 5.199 4.340 -0.004 0.000 0.266 374 L C -1.497 175.484 176.870 0.186 0.000 0.979 374 L CA -1.007 53.890 54.840 0.095 0.000 0.857 374 L CB 0.881 42.879 42.059 -0.103 0.000 1.213 374 L HN -0.064 nan 8.230 nan 0.000 0.418 375 F N 2.705 122.606 119.950 -0.082 0.000 2.613 375 F HA 0.934 5.459 4.527 -0.003 0.000 0.342 375 F C 0.279 176.065 175.800 -0.023 0.000 1.066 375 F CA -0.577 57.403 58.000 -0.033 0.000 1.002 375 F CB 2.067 41.056 39.000 -0.017 0.000 1.319 375 F HN 0.482 nan 8.300 nan 0.000 0.495 376 A N 0.455 123.391 122.820 0.192 0.000 2.547 376 A HA 0.801 5.119 4.320 -0.004 0.000 0.297 376 A C -2.122 175.516 177.584 0.089 0.000 1.056 376 A CA -0.648 51.436 52.037 0.078 0.000 0.688 376 A CB 1.566 20.550 19.000 -0.027 0.000 1.282 376 A HN 0.517 nan 8.150 nan 0.000 0.400 377 V N 1.456 121.383 119.914 0.021 0.000 2.567 377 V HA 0.868 4.985 4.120 -0.004 0.000 0.298 377 V C 0.532 176.556 176.094 -0.116 0.000 1.047 377 V CA 0.436 62.688 62.300 -0.081 0.000 0.880 377 V CB 0.847 32.776 31.823 0.177 0.000 1.009 377 V HN 2.255 nan 8.190 nan 0.000 0.429 378 G N 3.662 112.340 108.800 -0.202 0.000 2.470 378 G HA2 0.084 4.042 3.960 -0.004 0.000 0.145 378 G HA3 0.084 4.042 3.960 -0.004 0.000 0.145 378 G C 0.042 174.895 174.900 -0.078 0.000 1.223 378 G CA 0.227 45.264 45.100 -0.105 0.000 1.058 378 G HN 0.599 nan 8.290 nan 0.000 0.469 379 E N -0.438 119.753 120.200 -0.015 0.000 2.474 379 E HA 0.200 4.547 4.350 -0.004 0.000 0.195 379 E C 1.059 177.633 176.600 -0.044 0.000 1.039 379 E CA 0.798 57.231 56.400 0.056 0.000 0.881 379 E CB -0.161 29.625 29.700 0.143 0.000 0.970 379 E HN 0.713 nan 8.360 nan 0.000 0.486 380 C N 0.106 119.358 119.300 -0.080 0.000 2.994 380 C HA 0.520 4.978 4.460 -0.004 0.000 0.250 380 C C 0.242 175.163 174.990 -0.114 0.000 1.814 380 C CA -0.749 58.216 59.018 -0.089 0.000 1.730 380 C CB -1.441 26.257 27.740 -0.071 0.000 3.258 380 C HN 0.148 nan 8.230 nan 0.000 0.472 381 S N -0.572 115.035 115.700 -0.155 0.000 2.526 381 S HA 0.671 5.139 4.470 -0.004 0.000 0.293 381 S C -0.383 174.102 174.600 -0.191 0.000 1.092 381 S CA -0.038 58.044 58.200 -0.197 0.000 0.980 381 S CB 1.824 64.838 63.200 -0.311 0.000 1.048 381 S HN 0.412 nan 8.310 nan 0.000 0.483 382 S N 3.011 118.628 115.700 -0.139 0.000 2.835 382 S HA 0.250 4.718 4.470 -0.004 0.000 0.194 382 S C 1.258 175.733 174.600 -0.209 0.000 1.364 382 S CA -0.630 57.573 58.200 0.005 0.000 1.167 382 S CB -1.233 62.015 63.200 0.079 0.000 1.223 382 S HN 0.652 nan 8.310 nan 0.000 0.512 383 V N 1.926 121.588 119.914 -0.420 0.000 2.257 383 V HA -0.210 3.908 4.120 -0.004 0.000 0.257 383 V C 2.132 178.076 176.094 -0.250 0.000 1.077 383 V CA 2.174 64.270 62.300 -0.341 0.000 1.063 383 V CB -1.342 30.205 31.823 -0.460 0.000 0.664 383 V HN 0.989 nan 8.190 nan 0.000 0.450 384 G N -0.936 107.546 108.800 -0.530 0.000 2.151 384 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.140 384 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.140 384 G C 0.260 175.056 174.900 -0.173 0.000 1.020 384 G CA 0.214 45.175 45.100 -0.232 0.000 0.688 384 G HN 0.708 nan 8.290 nan 0.000 0.500 385 L N -1.302 119.684 121.223 -0.394 0.000 2.470 385 L HA 0.456 4.794 4.340 -0.004 0.000 0.219 385 L C 1.048 177.902 176.870 -0.026 0.000 1.071 385 L CA 0.533 55.283 54.840 -0.149 0.000 0.850 385 L CB -1.247 40.632 42.059 -0.300 0.000 1.040 385 L HN 0.247 nan 8.230 nan 0.000 0.475 386 H N 0.744 119.796 119.070 -0.030 0.000 3.513 386 H HA 0.550 5.104 4.556 -0.004 0.000 0.253 386 H C 1.118 176.537 175.328 0.152 0.000 1.514 386 H CA -0.911 55.146 56.048 0.015 0.000 1.565 386 H CB -1.374 28.362 29.762 -0.043 0.000 1.776 386 H HN 0.286 nan 8.280 nan 0.000 0.562 387 G N 1.442 110.426 108.800 0.306 0.000 2.226 387 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.166 387 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.166 387 G C 1.319 176.497 174.900 0.463 0.000 1.629 387 G CA 0.678 45.968 45.100 0.317 0.000 1.008 387 G HN 0.726 nan 8.290 nan 0.000 0.410 388 A N -0.312 122.695 122.820 0.312 0.000 2.169 388 A HA 0.244 4.561 4.320 -0.004 0.000 0.212 388 A C 0.754 178.020 177.584 -0.530 0.000 1.153 388 A CA 1.148 53.334 52.037 0.248 0.000 0.756 388 A CB -0.314 18.843 19.000 0.260 0.000 0.813 388 A HN 0.795 nan 8.150 nan 0.000 0.471 389 N N -0.723 117.833 118.700 -0.240 0.000 2.718 389 N HA 0.025 4.763 4.740 -0.004 0.000 0.260 389 N C -1.053 174.422 175.510 -0.058 0.000 1.089 389 N CA -0.600 52.291 53.050 -0.265 0.000 1.021 389 N CB 0.595 38.972 38.487 -0.183 0.000 1.618 389 N HN 0.129 nan 8.380 nan 0.000 0.554 390 R N 2.013 122.503 120.500 -0.017 0.000 2.723 390 R HA -0.028 4.310 4.340 -0.004 0.000 0.358 390 R C -0.050 176.296 176.300 0.077 0.000 0.966 390 R CA -0.114 56.026 56.100 0.067 0.000 1.022 390 R CB -0.223 30.150 30.300 0.121 0.000 0.945 390 R HN 0.602 nan 8.270 nan 0.000 0.420 391 L N 3.346 124.612 121.223 0.071 0.000 2.475 391 L HA 0.223 4.561 4.340 -0.004 0.000 0.212 391 L C 1.726 178.653 176.870 0.095 0.000 1.204 391 L CA 1.017 55.899 54.840 0.071 0.000 0.843 391 L CB 0.060 42.146 42.059 0.045 0.000 1.360 391 L HN 0.620 nan 8.230 nan 0.000 0.527 392 G N -1.180 107.678 108.800 0.096 0.000 2.776 392 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.209 392 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.209 392 G C 1.095 176.054 174.900 0.098 0.000 1.145 392 G CA 0.755 45.928 45.100 0.121 0.000 0.791 392 G HN 0.727 nan 8.290 nan 0.000 0.530 393 S N 0.624 116.372 115.700 0.081 0.000 2.607 393 S HA 0.013 4.481 4.470 -0.004 0.000 0.224 393 S C 0.619 175.306 174.600 0.145 0.000 0.969 393 S CA -0.192 58.059 58.200 0.085 0.000 0.927 393 S CB -0.359 62.841 63.200 0.001 0.000 0.772 393 S HN 0.353 nan 8.310 nan 0.000 0.533 394 N N 2.027 120.793 118.700 0.111 0.000 2.621 394 N HA -0.135 4.603 4.740 -0.004 0.000 0.291 394 N C 0.349 175.919 175.510 0.100 0.000 1.580 394 N CA 0.947 54.044 53.050 0.077 0.000 1.058 394 N CB -0.983 37.506 38.487 0.004 0.000 0.975 394 N HN 0.716 nan 8.380 nan 0.000 0.477 395 S N 0.374 116.124 115.700 0.083 0.000 2.795 395 S HA -0.061 4.407 4.470 -0.004 0.000 0.236 395 S C 1.578 176.200 174.600 0.037 0.000 0.973 395 S CA 0.008 58.227 58.200 0.032 0.000 0.982 395 S CB 0.100 63.390 63.200 0.150 0.000 0.786 395 S HN 0.464 nan 8.310 nan 0.000 0.538 396 L N 1.201 122.454 121.223 0.049 0.000 2.179 396 L HA 0.324 4.662 4.340 -0.004 0.000 0.208 396 L C 2.608 179.515 176.870 0.060 0.000 1.096 396 L CA 1.315 56.189 54.840 0.057 0.000 0.779 396 L CB -1.142 40.968 42.059 0.086 0.000 0.922 396 L HN 0.443 nan 8.230 nan 0.000 0.443 397 A N -1.204 121.658 122.820 0.070 0.000 2.121 397 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 397 A C 2.182 179.783 177.584 0.028 0.000 1.154 397 A CA 1.225 53.333 52.037 0.118 0.000 0.679 397 A CB -0.527 18.663 19.000 0.316 0.000 0.795 397 A HN 0.464 nan 8.150 nan 0.000 0.458 398 E N 0.234 120.367 120.200 -0.112 0.000 2.338 398 E HA -0.117 4.231 4.350 -0.004 0.000 0.197 398 E C 1.525 178.089 176.600 -0.059 0.000 1.007 398 E CA 0.794 57.074 56.400 -0.199 0.000 0.849 398 E CB -0.106 29.444 29.700 -0.250 0.000 0.774 398 E HN 0.698 nan 8.360 nan 0.000 0.506 399 L N -0.542 120.689 121.223 0.014 0.000 2.286 399 L HA -0.007 4.331 4.340 -0.004 0.000 0.203 399 L C 2.421 179.354 176.870 0.105 0.000 1.068 399 L CA 0.233 55.104 54.840 0.052 0.000 0.811 399 L CB -0.097 41.986 42.059 0.041 0.000 0.989 399 L HN -0.049 nan 8.230 nan 0.000 0.467 400 V N -0.648 119.333 119.914 0.111 0.000 2.249 400 V HA -0.154 3.964 4.120 -0.004 0.000 0.239 400 V C 2.373 178.562 176.094 0.159 0.000 1.038 400 V CA 1.176 63.550 62.300 0.124 0.000 1.005 400 V CB -0.258 31.644 31.823 0.131 0.000 0.646 400 V HN 0.094 nan 8.190 nan 0.000 0.455 401 V N -0.321 119.713 119.914 0.201 0.000 2.332 401 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 401 V C 2.154 178.397 176.094 0.248 0.000 1.055 401 V CA 2.453 64.905 62.300 0.252 0.000 1.038 401 V CB -0.782 31.267 31.823 0.378 0.000 0.651 401 V HN 0.502 nan 8.190 nan 0.000 0.450 402 F N 1.796 121.796 119.950 0.083 0.000 2.000 402 F HA -0.065 4.460 4.527 -0.003 0.000 0.295 402 F C 2.392 178.212 175.800 0.033 0.000 1.159 402 F CA 2.030 60.055 58.000 0.042 0.000 1.171 402 F CB -1.147 37.841 39.000 -0.019 0.000 0.971 402 F HN 0.167 nan 8.300 nan 0.000 0.479 403 G N 0.330 109.280 108.800 0.250 0.000 2.562 403 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.223 403 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.223 403 G C 1.644 176.533 174.900 -0.019 0.000 1.102 403 G CA 1.181 46.340 45.100 0.098 0.000 0.742 403 G HN 0.551 nan 8.290 nan 0.000 0.587 404 R N -0.064 120.438 120.500 0.003 0.000 2.280 404 R HA 0.203 4.541 4.340 -0.004 0.000 0.207 404 R C 1.746 178.011 176.300 -0.058 0.000 1.043 404 R CA 1.034 57.132 56.100 -0.003 0.000 1.006 404 R CB -0.263 30.073 30.300 0.060 0.000 0.885 404 R HN 0.443 nan 8.270 nan 0.000 0.467 405 L N -0.650 120.491 121.223 -0.136 0.000 2.609 405 L HA 0.382 4.720 4.340 -0.004 0.000 0.230 405 L C 2.379 179.062 176.870 -0.311 0.000 1.064 405 L CA 0.384 55.095 54.840 -0.216 0.000 0.873 405 L CB -0.044 41.855 42.059 -0.266 0.000 1.139 405 L HN 0.151 nan 8.230 nan 0.000 0.490 406 A N 0.699 123.292 122.820 -0.378 0.000 2.186 406 A HA -0.055 4.263 4.320 -0.004 0.000 0.219 406 A C 2.129 179.570 177.584 -0.238 0.000 1.159 406 A CA 1.817 53.669 52.037 -0.308 0.000 0.680 406 A CB -0.744 18.218 19.000 -0.064 0.000 0.787 406 A HN 0.449 nan 8.150 nan 0.000 0.467 407 G N -1.399 107.278 108.800 -0.205 0.000 2.724 407 G HA2 0.068 4.026 3.960 -0.004 0.000 0.205 407 G HA3 0.068 4.026 3.960 -0.004 0.000 0.205 407 G C 1.089 175.864 174.900 -0.209 0.000 1.112 407 G CA 0.332 45.317 45.100 -0.192 0.000 0.793 407 G HN 0.547 nan 8.290 nan 0.000 0.526 408 E N 0.138 120.225 120.200 -0.188 0.000 2.533 408 E HA -0.012 4.336 4.350 -0.004 0.000 0.201 408 E C 1.807 178.286 176.600 -0.202 0.000 1.097 408 E CA 0.350 56.653 56.400 -0.162 0.000 0.887 408 E CB 0.264 29.890 29.700 -0.124 0.000 0.855 408 E HN 0.308 nan 8.360 nan 0.000 0.540 409 Q N -0.984 118.630 119.800 -0.310 0.000 2.644 409 Q HA 0.172 4.510 4.340 -0.004 0.000 0.220 409 Q C 1.999 177.659 176.000 -0.566 0.000 0.866 409 Q CA 0.800 56.363 55.803 -0.401 0.000 0.915 409 Q CB -0.460 27.998 28.738 -0.466 0.000 1.191 409 Q HN 0.185 nan 8.270 nan 0.000 0.641 410 A N 0.681 123.040 122.820 -0.768 0.000 2.125 410 A HA -0.099 4.219 4.320 -0.004 0.000 0.219 410 A C 1.925 179.299 177.584 -0.350 0.000 1.156 410 A CA 1.873 53.526 52.037 -0.640 0.000 0.671 410 A CB -0.414 18.255 19.000 -0.553 0.000 0.794 410 A HN 0.353 nan 8.150 nan 0.000 0.459 411 T N -0.876 113.512 114.554 -0.276 0.000 3.031 411 T HA 0.018 4.366 4.350 -0.004 0.000 0.254 411 T C 1.520 176.134 174.700 -0.143 0.000 1.060 411 T CA 0.918 62.912 62.100 -0.175 0.000 1.135 411 T CB -0.009 68.777 68.868 -0.136 0.000 0.896 411 T HN 0.606 nan 8.240 nan 0.000 0.472 412 E N 0.477 120.585 120.200 -0.153 0.000 2.511 412 E HA 0.013 4.361 4.350 -0.004 0.000 0.196 412 E C 2.141 178.682 176.600 -0.098 0.000 1.066 412 E CA 0.320 56.656 56.400 -0.106 0.000 0.871 412 E CB 0.218 29.861 29.700 -0.095 0.000 0.863 412 E HN 0.081 nan 8.360 nan 0.000 0.520 413 R N 0.092 120.506 120.500 -0.142 0.000 2.164 413 R HA 0.184 4.521 4.340 -0.004 0.000 0.198 413 R C 1.842 178.061 176.300 -0.135 0.000 1.028 413 R CA 1.118 57.140 56.100 -0.131 0.000 1.083 413 R CB -0.522 29.672 30.300 -0.177 0.000 1.026 413 R HN 0.023 nan 8.270 nan 0.000 0.514 414 A N 0.540 123.260 122.820 -0.166 0.000 2.024 414 A HA 0.020 4.338 4.320 -0.004 0.000 0.220 414 A C 2.150 179.699 177.584 -0.058 0.000 1.164 414 A CA 1.869 53.830 52.037 -0.128 0.000 0.643 414 A CB -0.743 18.180 19.000 -0.129 0.000 0.806 414 A HN 0.473 nan 8.150 nan 0.000 0.451 415 A N -1.580 121.206 122.820 -0.055 0.000 1.881 415 A HA 0.116 4.434 4.320 -0.004 0.000 0.210 415 A C 2.243 179.819 177.584 -0.014 0.000 1.239 415 A CA 1.737 53.755 52.037 -0.030 0.000 0.629 415 A CB -1.156 17.823 19.000 -0.035 0.000 0.906 415 A HN 0.347 nan 8.150 nan 0.000 0.460 416 T N 1.256 115.799 114.554 -0.019 0.000 2.624 416 T HA -0.075 4.273 4.350 -0.004 0.000 0.268 416 T C 1.279 175.987 174.700 0.013 0.000 1.041 416 T CA 1.419 63.516 62.100 -0.005 0.000 1.159 416 T CB -0.687 68.175 68.868 -0.009 0.000 0.863 416 T HN 0.619 nan 8.240 nan 0.000 0.434 417 A N 1.915 124.753 122.820 0.031 0.000 2.639 417 A HA 0.493 4.811 4.320 -0.004 0.000 0.295 417 A C 0.820 178.445 177.584 0.068 0.000 1.443 417 A CA -0.072 52.009 52.037 0.073 0.000 1.117 417 A CB -0.518 18.580 19.000 0.163 0.000 1.098 417 A HN 0.450 nan 8.150 nan 0.000 0.552 418 G N 2.964 111.786 108.800 0.036 0.000 2.800 418 G HA2 0.529 4.486 3.960 -0.004 0.000 0.340 418 G HA3 0.529 4.486 3.960 -0.004 0.000 0.340 418 G C -0.454 174.453 174.900 0.012 0.000 1.089 418 G CA -0.399 44.715 45.100 0.023 0.000 1.144 418 G HN 0.663 nan 8.290 nan 0.000 0.461 419 N N -0.205 118.501 118.700 0.009 0.000 3.501 419 N HA 0.603 5.341 4.740 -0.004 0.000 0.235 419 N C -0.703 174.792 175.510 -0.026 0.000 1.442 419 N CA -0.059 52.984 53.050 -0.011 0.000 0.872 419 N CB 1.782 40.258 38.487 -0.018 0.000 1.414 419 N HN 0.976 nan 8.380 nan 0.000 0.485 420 G N 0.644 109.422 108.800 -0.037 0.000 2.238 420 G HA2 0.038 3.996 3.960 -0.004 0.000 0.276 420 G HA3 0.038 3.996 3.960 -0.004 0.000 0.276 420 G C -1.540 173.337 174.900 -0.039 0.000 1.744 420 G CA -0.855 44.215 45.100 -0.050 0.000 0.912 420 G HN 0.523 nan 8.290 nan 0.000 0.744 421 N N 0.678 119.350 118.700 -0.046 0.000 2.513 421 N HA 0.192 4.930 4.740 -0.004 0.000 0.268 421 N C 0.746 176.242 175.510 -0.024 0.000 1.180 421 N CA 0.596 53.626 53.050 -0.033 0.000 0.948 421 N CB 1.046 39.512 38.487 -0.035 0.000 1.083 421 N HN 0.718 nan 8.380 nan 0.000 0.455 422 E N 1.773 121.963 120.200 -0.017 0.000 2.568 422 E HA 0.166 4.514 4.350 -0.004 0.000 0.220 422 E C 0.677 177.271 176.600 -0.009 0.000 0.869 422 E CA -0.103 56.290 56.400 -0.012 0.000 1.268 422 E CB 0.291 29.984 29.700 -0.011 0.000 1.252 422 E HN 0.603 nan 8.360 nan 0.000 0.606 423 A N 1.135 123.949 122.820 -0.010 0.000 2.178 423 A HA 0.379 4.697 4.320 -0.004 0.000 0.211 423 A C 1.976 179.556 177.584 -0.007 0.000 1.157 423 A CA 0.953 52.985 52.037 -0.008 0.000 0.780 423 A CB 0.027 19.022 19.000 -0.008 0.000 0.828 423 A HN 0.193 nan 8.150 nan 0.000 0.476 424 A N -0.765 122.050 122.820 -0.008 0.000 2.431 424 A HA 0.417 4.735 4.320 -0.004 0.000 0.239 424 A C 1.529 179.110 177.584 -0.006 0.000 1.230 424 A CA 0.060 52.093 52.037 -0.008 0.000 0.928 424 A CB -0.202 18.792 19.000 -0.011 0.000 1.006 424 A HN 0.368 nan 8.150 nan 0.000 0.520 425 I N -0.259 120.309 120.570 -0.005 0.000 2.617 425 I HA -0.155 4.012 4.170 -0.004 0.000 0.256 425 I C 2.154 178.272 176.117 0.002 0.000 1.167 425 I CA 0.923 62.222 61.300 -0.001 0.000 1.469 425 I CB -0.260 37.739 38.000 -0.001 0.000 1.098 425 I HN 0.363 nan 8.210 nan 0.000 0.436 426 E N 1.637 121.838 120.200 0.002 0.000 2.031 426 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 426 E C 2.461 179.064 176.600 0.005 0.000 0.994 426 E CA 1.371 57.774 56.400 0.004 0.000 0.800 426 E CB -0.232 29.471 29.700 0.005 0.000 0.752 426 E HN 0.495 nan 8.360 nan 0.000 0.447 427 A N 1.566 124.388 122.820 0.003 0.000 1.903 427 A HA -0.282 4.036 4.320 -0.004 0.000 0.219 427 A C 2.154 179.740 177.584 0.003 0.000 1.191 427 A CA 1.687 53.725 52.037 0.002 0.000 0.638 427 A CB -0.451 18.549 19.000 -0.001 0.000 0.823 427 A HN 0.147 nan 8.150 nan 0.000 0.451 428 Q N -1.107 118.695 119.800 0.002 0.000 2.187 428 Q HA 0.085 4.423 4.340 -0.004 0.000 0.199 428 Q C 2.336 178.340 176.000 0.007 0.000 0.957 428 Q CA 1.329 57.134 55.803 0.003 0.000 0.857 428 Q CB -0.743 27.995 28.738 0.001 0.000 0.929 428 Q HN 0.671 nan 8.270 nan 0.000 0.453 429 A N 0.699 123.524 122.820 0.008 0.000 2.070 429 A HA 0.013 4.331 4.320 -0.004 0.000 0.220 429 A C 2.121 179.713 177.584 0.013 0.000 1.159 429 A CA 1.561 53.604 52.037 0.009 0.000 0.656 429 A CB -0.278 18.727 19.000 0.008 0.000 0.800 429 A HN 0.312 nan 8.150 nan 0.000 0.453 430 A N -0.833 121.994 122.820 0.012 0.000 1.984 430 A HA 0.348 4.666 4.320 -0.004 0.000 0.214 430 A C 2.285 179.878 177.584 0.015 0.000 1.173 430 A CA 1.275 53.321 52.037 0.014 0.000 0.673 430 A CB -1.015 17.992 19.000 0.012 0.000 0.830 430 A HN 0.589 nan 8.150 nan 0.000 0.453 431 G N 0.114 108.921 108.800 0.013 0.000 2.421 431 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.216 431 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.216 431 G C 1.514 176.426 174.900 0.020 0.000 1.171 431 G CA 1.354 46.462 45.100 0.013 0.000 0.775 431 G HN 0.263 nan 8.290 nan 0.000 0.543 432 V N 2.093 122.020 119.914 0.020 0.000 2.250 432 V HA -0.340 3.778 4.120 -0.004 0.000 0.253 432 V C 2.811 178.926 176.094 0.035 0.000 1.065 432 V CA 2.831 65.147 62.300 0.027 0.000 1.039 432 V CB -0.768 31.067 31.823 0.021 0.000 0.647 432 V HN 0.854 nan 8.190 nan 0.000 0.446 433 E N 0.078 120.297 120.200 0.031 0.000 2.005 433 E HA -0.269 4.079 4.350 -0.004 0.000 0.191 433 E C 2.184 178.803 176.600 0.032 0.000 0.987 433 E CA 1.364 57.784 56.400 0.034 0.000 0.814 433 E CB -0.653 29.065 29.700 0.030 0.000 0.772 433 E HN 0.631 nan 8.360 nan 0.000 0.453 434 Q N 0.653 120.468 119.800 0.025 0.000 2.029 434 Q HA -0.214 4.123 4.340 -0.004 0.000 0.209 434 Q C 2.434 178.449 176.000 0.025 0.000 0.999 434 Q CA 2.246 58.061 55.803 0.021 0.000 0.857 434 Q CB -0.305 28.442 28.738 0.016 0.000 0.926 434 Q HN 0.270 nan 8.270 nan 0.000 0.415 435 R N 0.132 120.648 120.500 0.027 0.000 2.174 435 R HA -0.190 4.148 4.340 -0.004 0.000 0.253 435 R C 1.954 178.280 176.300 0.043 0.000 1.165 435 R CA 1.318 57.438 56.100 0.032 0.000 0.984 435 R CB -0.373 29.947 30.300 0.032 0.000 0.873 435 R HN 0.310 nan 8.270 nan 0.000 0.456 436 L N -0.313 120.938 121.223 0.048 0.000 2.607 436 L HA 0.063 4.401 4.340 -0.004 0.000 0.228 436 L C 1.806 178.698 176.870 0.038 0.000 1.123 436 L CA 0.297 55.172 54.840 0.058 0.000 0.890 436 L CB 0.052 42.154 42.059 0.073 0.000 1.103 436 L HN 0.058 nan 8.230 nan 0.000 0.468 437 K N -0.080 120.336 120.400 0.027 0.000 2.137 437 K HA -0.091 4.227 4.320 -0.004 0.000 0.202 437 K C 1.534 178.139 176.600 0.009 0.000 1.052 437 K CA 0.701 56.996 56.287 0.014 0.000 0.961 437 K CB 0.080 32.588 32.500 0.013 0.000 0.741 437 K HN 0.130 nan 8.250 nan 0.000 0.452 438 D N 1.554 121.963 120.400 0.015 0.000 2.097 438 D HA -0.123 4.515 4.640 -0.004 0.000 0.195 438 D C 1.670 177.975 176.300 0.008 0.000 0.989 438 D CA 0.912 54.918 54.000 0.011 0.000 0.827 438 D CB 0.085 40.894 40.800 0.016 0.000 0.966 438 D HN 0.081 nan 8.370 nan 0.000 0.456 439 L N 0.389 121.625 121.223 0.022 0.000 2.642 439 L HA -0.109 4.229 4.340 -0.004 0.000 0.236 439 L C 2.016 178.878 176.870 -0.013 0.000 1.169 439 L CA -0.083 54.770 54.840 0.022 0.000 0.851 439 L CB 0.152 42.260 42.059 0.082 0.000 0.968 439 L HN -0.001 nan 8.230 nan 0.000 0.453 440 V N -1.376 118.527 119.914 -0.019 0.000 2.581 440 V HA -0.075 4.043 4.120 -0.004 0.000 0.240 440 V C 2.009 178.076 176.094 -0.045 0.000 1.054 440 V CA 0.833 63.108 62.300 -0.041 0.000 1.076 440 V CB -0.351 31.449 31.823 -0.038 0.000 0.748 440 V HN 0.436 nan 8.190 nan 0.000 0.474 441 N N 1.345 120.026 118.700 -0.031 0.000 2.149 441 N HA -0.153 4.585 4.740 -0.004 0.000 0.188 441 N C 1.022 176.512 175.510 -0.033 0.000 1.019 441 N CA 0.753 53.785 53.050 -0.029 0.000 0.857 441 N CB -0.372 38.104 38.487 -0.019 0.000 0.997 441 N HN 0.741 nan 8.380 nan 0.000 0.426 442 Q N 1.414 121.193 119.800 -0.035 0.000 2.263 442 Q HA 0.088 4.426 4.340 -0.004 0.000 0.289 442 Q C -0.974 174.996 176.000 -0.051 0.000 1.061 442 Q CA 0.588 56.368 55.803 -0.039 0.000 0.927 442 Q CB 0.403 29.117 28.738 -0.041 0.000 1.154 442 Q HN 0.028 nan 8.270 nan 0.000 0.378 443 D N 3.530 123.905 120.400 -0.041 0.000 2.938 443 D HA 0.193 4.830 4.640 -0.004 0.000 0.369 443 D C 0.119 176.399 176.300 -0.033 0.000 1.301 443 D CA -0.161 53.813 54.000 -0.042 0.000 0.805 443 D CB 0.609 41.388 40.800 -0.035 0.000 1.161 443 D HN 0.750 nan 8.370 nan 0.000 0.474 444 G N -0.440 108.337 108.800 -0.037 0.000 2.667 444 G HA2 0.381 4.339 3.960 -0.004 0.000 0.250 444 G HA3 0.381 4.339 3.960 -0.004 0.000 0.250 444 G C 0.605 175.491 174.900 -0.023 0.000 1.212 444 G CA -0.457 44.626 45.100 -0.029 0.000 0.874 444 G HN 0.179 nan 8.290 nan 0.000 0.561 445 G N -0.487 108.304 108.800 -0.015 0.000 2.394 445 G HA2 0.499 4.457 3.960 -0.004 0.000 0.298 445 G HA3 0.499 4.457 3.960 -0.004 0.000 0.298 445 G C -0.248 174.647 174.900 -0.008 0.000 1.087 445 G CA -0.078 45.017 45.100 -0.009 0.000 1.035 445 G HN 0.623 nan 8.290 nan 0.000 0.420 446 E N 1.816 122.014 120.200 -0.003 0.000 3.538 446 E HA -0.056 4.292 4.350 -0.004 0.000 0.363 446 E C -1.126 175.484 176.600 0.017 0.000 1.052 446 E CA -0.758 55.641 56.400 -0.001 0.000 0.848 446 E CB 0.892 30.584 29.700 -0.013 0.000 1.255 446 E HN 0.501 nan 8.360 nan 0.000 0.483 447 N N 3.349 122.064 118.700 0.025 0.000 2.453 447 N HA 0.025 4.763 4.740 -0.004 0.000 0.253 447 N C 0.970 176.529 175.510 0.081 0.000 1.252 447 N CA 0.334 53.420 53.050 0.060 0.000 0.917 447 N CB 0.421 38.913 38.487 0.008 0.000 1.117 447 N HN 0.659 nan 8.380 nan 0.000 0.442 448 W N 3.269 124.541 121.300 -0.046 0.000 2.526 448 W HA 0.141 4.799 4.660 -0.003 0.000 0.294 448 W C 1.229 177.744 176.519 -0.006 0.000 1.181 448 W CA 0.879 58.199 57.345 -0.041 0.000 1.373 448 W CB -1.313 28.120 29.460 -0.046 0.000 1.112 448 W HN 0.524 nan 8.180 nan 0.000 0.545 449 A N 2.539 124.602 122.820 -1.261 0.000 1.865 449 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 449 A C 2.128 179.406 177.584 -0.510 0.000 1.191 449 A CA 2.540 53.850 52.037 -1.212 0.000 0.623 449 A CB -0.819 17.602 19.000 -0.964 0.000 0.826 449 A HN 0.116 nan 8.150 nan 0.000 0.444 450 K N 0.107 120.322 120.400 -0.309 0.000 2.052 450 K HA -0.199 4.119 4.320 -0.004 0.000 0.215 450 K C 1.823 178.345 176.600 -0.131 0.000 1.053 450 K CA 1.855 58.040 56.287 -0.169 0.000 0.934 450 K CB -1.084 31.355 32.500 -0.101 0.000 0.717 450 K HN 0.647 nan 8.250 nan 0.000 0.450 451 I N 0.891 121.402 120.570 -0.098 0.000 2.194 451 I HA -0.294 3.874 4.170 -0.004 0.000 0.246 451 I C 2.286 178.371 176.117 -0.054 0.000 1.093 451 I CA 1.278 62.555 61.300 -0.038 0.000 1.355 451 I CB -0.268 37.750 38.000 0.029 0.000 1.046 451 I HN 0.074 nan 8.210 nan 0.000 0.413 452 R N 0.906 121.338 120.500 -0.113 0.000 2.152 452 R HA -0.115 4.223 4.340 -0.004 0.000 0.232 452 R C 1.728 177.961 176.300 -0.112 0.000 1.117 452 R CA 1.116 57.150 56.100 -0.110 0.000 0.981 452 R CB -0.691 29.479 30.300 -0.216 0.000 0.870 452 R HN 0.452 nan 8.270 nan 0.000 0.451 453 D N 0.037 120.355 120.400 -0.136 0.000 2.165 453 D HA -0.059 4.579 4.640 -0.004 0.000 0.213 453 D C 1.626 177.875 176.300 -0.086 0.000 0.983 453 D CA 0.727 54.658 54.000 -0.115 0.000 0.881 453 D CB -0.170 40.557 40.800 -0.121 0.000 1.028 453 D HN 0.207 nan 8.370 nan 0.000 0.457 454 E N 1.005 121.162 120.200 -0.071 0.000 2.136 454 E HA -0.249 4.099 4.350 -0.004 0.000 0.202 454 E C 2.143 178.716 176.600 -0.045 0.000 1.019 454 E CA 1.192 57.562 56.400 -0.050 0.000 0.819 454 E CB -0.298 29.380 29.700 -0.037 0.000 0.739 454 E HN 0.300 nan 8.360 nan 0.000 0.458 455 M N 0.777 120.351 119.600 -0.045 0.000 2.115 455 M HA -0.171 4.307 4.480 -0.004 0.000 0.258 455 M C 2.173 178.438 176.300 -0.059 0.000 1.071 455 M CA 2.514 57.788 55.300 -0.043 0.000 1.100 455 M CB -0.747 31.832 32.600 -0.034 0.000 1.292 455 M HN 0.090 nan 8.290 nan 0.000 0.415 456 G N 1.018 109.780 108.800 -0.064 0.000 2.771 456 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.214 456 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.214 456 G C 1.306 176.179 174.900 -0.045 0.000 1.331 456 G CA 1.240 46.303 45.100 -0.063 0.000 0.812 456 G HN 0.567 nan 8.290 nan 0.000 0.628 457 L N 1.595 122.766 121.223 -0.086 0.000 2.095 457 L HA -0.280 4.058 4.340 -0.004 0.000 0.229 457 L C 2.996 179.861 176.870 -0.008 0.000 1.097 457 L CA 3.034 57.823 54.840 -0.086 0.000 0.813 457 L CB -1.068 40.928 42.059 -0.103 0.000 0.907 457 L HN 0.375 nan 8.230 nan 0.000 0.445 458 A N -1.308 121.505 122.820 -0.011 0.000 2.084 458 A HA -0.242 4.075 4.320 -0.004 0.000 0.221 458 A C 2.132 179.736 177.584 0.033 0.000 1.161 458 A CA 2.107 54.148 52.037 0.007 0.000 0.653 458 A CB -0.622 18.372 19.000 -0.009 0.000 0.802 458 A HN 0.615 nan 8.150 nan 0.000 0.457 459 M N -0.804 118.823 119.600 0.044 0.000 2.476 459 M HA -0.039 4.439 4.480 -0.004 0.000 0.262 459 M C 1.811 178.319 176.300 0.345 0.000 1.079 459 M CA 0.790 56.144 55.300 0.090 0.000 1.104 459 M CB -1.040 31.487 32.600 -0.123 0.000 1.409 459 M HN 0.460 nan 8.290 nan 0.000 0.467 460 E N 1.871 122.234 120.200 0.272 0.000 2.007 460 E HA -0.176 4.172 4.350 -0.004 0.000 0.203 460 E C -0.074 176.644 176.600 0.197 0.000 1.020 460 E CA 1.345 57.899 56.400 0.256 0.000 0.845 460 E CB -0.279 29.517 29.700 0.160 0.000 0.779 460 E HN 0.458 nan 8.360 nan 0.000 0.466 461 E N 0.175 120.462 120.200 0.145 0.000 1.909 461 E HA 0.306 4.654 4.350 -0.004 0.000 0.253 461 E C 0.285 176.940 176.600 0.092 0.000 1.268 461 E CA 0.445 56.944 56.400 0.165 0.000 0.999 461 E CB 0.010 29.777 29.700 0.111 0.000 1.072 461 E HN 0.380 nan 8.360 nan 0.000 0.428 462 G N 0.033 108.820 108.800 -0.022 0.000 3.331 462 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.153 462 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.153 462 G C 0.404 175.168 174.900 -0.226 0.000 1.216 462 G CA -0.257 44.796 45.100 -0.079 0.000 1.426 462 G HN 0.452 nan 8.290 nan 0.000 0.705 463 C N 2.939 122.202 119.300 -0.061 0.000 2.511 463 C HA 0.390 4.848 4.460 -0.004 0.000 0.277 463 C C 2.241 177.118 174.990 -0.187 0.000 1.451 463 C CA 0.216 59.198 59.018 -0.061 0.000 1.735 463 C CB -2.004 25.803 27.740 0.112 0.000 1.704 463 C HN 0.759 nan 8.230 nan 0.000 0.571 464 G N 0.775 109.335 108.800 -0.399 0.000 2.221 464 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.536 464 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.536 464 G C 0.983 175.517 174.900 -0.609 0.000 1.308 464 G CA 0.322 44.990 45.100 -0.720 0.000 1.227 464 G HN 0.428 nan 8.290 nan 0.000 0.674 465 I N -0.549 119.665 120.570 -0.593 0.000 2.264 465 I HA -0.033 4.135 4.170 -0.004 0.000 0.248 465 I C 1.228 177.378 176.117 0.055 0.000 1.111 465 I CA 1.140 62.351 61.300 -0.150 0.000 1.382 465 I CB -0.666 37.361 38.000 0.045 0.000 1.060 465 I HN 0.486 nan 8.210 nan 0.000 0.418 466 Y N 0.050 120.330 120.300 -0.033 0.000 2.568 466 Y HA 0.800 5.348 4.550 -0.003 0.000 0.327 466 Y C -0.055 175.781 175.900 -0.106 0.000 1.163 466 Y CA -1.552 56.546 58.100 -0.002 0.000 1.219 466 Y CB 0.846 39.160 38.460 -0.242 0.000 1.308 466 Y HN -0.205 nan 8.280 nan 0.000 0.503 467 R N 0.967 121.370 120.500 -0.161 0.000 2.542 467 R HA 0.412 4.749 4.340 -0.004 0.000 0.284 467 R C -1.548 174.697 176.300 -0.091 0.000 1.167 467 R CA -0.479 55.481 56.100 -0.233 0.000 1.000 467 R CB 2.094 32.251 30.300 -0.239 0.000 1.229 467 R HN 1.027 nan 8.270 nan 0.000 0.416 468 T N -1.080 113.434 114.554 -0.067 0.000 2.930 468 T HA 0.504 4.852 4.350 -0.004 0.000 0.290 468 T C -2.051 172.631 174.700 -0.029 0.000 1.052 468 T CA -1.839 60.247 62.100 -0.023 0.000 1.017 468 T CB 2.281 71.152 68.868 0.004 0.000 1.137 468 T HN 0.218 nan 8.240 nan 0.000 0.511 469 P HA -0.018 nan 4.420 nan 0.000 0.218 469 P C 1.235 178.523 177.300 -0.019 0.000 1.152 469 P CA 0.751 63.840 63.100 -0.017 0.000 0.826 469 P CB 0.242 31.936 31.700 -0.010 0.000 0.790 470 E N 0.714 120.906 120.200 -0.012 0.000 2.150 470 E HA -0.123 4.225 4.350 -0.004 0.000 0.193 470 E C 1.948 178.542 176.600 -0.011 0.000 0.985 470 E CA 0.975 57.369 56.400 -0.010 0.000 0.814 470 E CB -0.421 29.276 29.700 -0.005 0.000 0.752 470 E HN 0.209 nan 8.360 nan 0.000 0.466 471 L N -1.778 119.439 121.223 -0.009 0.000 2.102 471 L HA 0.091 4.428 4.340 -0.004 0.000 0.202 471 L C 2.532 179.388 176.870 -0.024 0.000 1.076 471 L CA 1.226 56.062 54.840 -0.006 0.000 0.761 471 L CB -1.187 40.882 42.059 0.016 0.000 0.921 471 L HN -0.110 nan 8.230 nan 0.000 0.444 472 M N -0.233 119.343 119.600 -0.040 0.000 2.106 472 M HA -0.262 4.216 4.480 -0.004 0.000 0.259 472 M C 2.472 178.742 176.300 -0.050 0.000 1.068 472 M CA 2.221 57.492 55.300 -0.047 0.000 1.100 472 M CB -0.627 31.944 32.600 -0.048 0.000 1.351 472 M HN 0.470 nan 8.290 nan 0.000 0.404 473 Q N 0.958 120.728 119.800 -0.050 0.000 2.173 473 Q HA -0.205 4.133 4.340 -0.004 0.000 0.208 473 Q C 1.898 177.873 176.000 -0.040 0.000 0.989 473 Q CA 1.808 57.578 55.803 -0.055 0.000 0.872 473 Q CB -0.136 28.579 28.738 -0.039 0.000 0.909 473 Q HN 0.152 nan 8.270 nan 0.000 0.420 474 K N -0.923 119.462 120.400 -0.025 0.000 2.062 474 K HA 0.012 4.330 4.320 -0.004 0.000 0.205 474 K C 1.980 178.570 176.600 -0.016 0.000 1.051 474 K CA 1.578 57.856 56.287 -0.015 0.000 0.941 474 K CB -0.523 31.974 32.500 -0.005 0.000 0.719 474 K HN 0.265 nan 8.250 nan 0.000 0.440 475 T N 1.419 115.962 114.554 -0.018 0.000 3.025 475 T HA 0.003 4.350 4.350 -0.004 0.000 0.270 475 T C 1.657 176.342 174.700 -0.025 0.000 1.126 475 T CA 0.754 62.842 62.100 -0.019 0.000 1.105 475 T CB 0.005 68.867 68.868 -0.010 0.000 0.884 475 T HN 0.170 nan 8.240 nan 0.000 0.522 476 I N -0.022 120.529 120.570 -0.031 0.000 3.941 476 I HA 0.112 4.280 4.170 -0.004 0.000 0.321 476 I C 1.367 177.485 176.117 0.002 0.000 1.284 476 I CA 0.404 61.691 61.300 -0.021 0.000 1.226 476 I CB 0.168 38.102 38.000 -0.110 0.000 1.045 476 I HN -0.021 nan 8.210 nan 0.000 0.420 477 D N 0.872 121.267 120.400 -0.009 0.000 2.360 477 D HA 0.035 4.673 4.640 -0.004 0.000 0.210 477 D C 1.805 178.106 176.300 0.001 0.000 1.047 477 D CA 0.437 54.438 54.000 0.001 0.000 0.854 477 D CB 0.440 41.237 40.800 -0.005 0.000 0.936 477 D HN 0.108 nan 8.370 nan 0.000 0.514 478 K N 0.042 120.438 120.400 -0.006 0.000 2.348 478 K HA 0.214 4.532 4.320 -0.004 0.000 0.194 478 K C 1.881 178.473 176.600 -0.013 0.000 1.052 478 K CA -0.052 56.229 56.287 -0.010 0.000 1.004 478 K CB 0.626 33.115 32.500 -0.018 0.000 0.873 478 K HN 0.183 nan 8.250 nan 0.000 0.523 479 L N 0.513 121.730 121.223 -0.011 0.000 2.492 479 L HA 0.023 4.361 4.340 -0.004 0.000 0.223 479 L C 2.064 178.936 176.870 0.004 0.000 1.132 479 L CA 0.482 55.315 54.840 -0.011 0.000 0.850 479 L CB -0.141 41.917 42.059 -0.002 0.000 0.966 479 L HN 0.037 nan 8.230 nan 0.000 0.454 480 A N -0.577 122.252 122.820 0.015 0.000 1.924 480 A HA -0.112 4.206 4.320 -0.004 0.000 0.211 480 A C 2.164 179.757 177.584 0.016 0.000 1.198 480 A CA 0.569 52.618 52.037 0.020 0.000 0.657 480 A CB -0.193 18.826 19.000 0.032 0.000 0.852 480 A HN 0.330 nan 8.150 nan 0.000 0.454 481 E N 0.227 120.436 120.200 0.014 0.000 2.160 481 E HA -0.171 4.177 4.350 -0.004 0.000 0.195 481 E C 1.766 178.381 176.600 0.024 0.000 0.991 481 E CA 0.915 57.325 56.400 0.017 0.000 0.810 481 E CB -0.227 29.480 29.700 0.013 0.000 0.742 481 E HN 0.630 nan 8.360 nan 0.000 0.466 482 L N 0.457 121.691 121.223 0.019 0.000 1.943 482 L HA -0.281 4.057 4.340 -0.004 0.000 0.215 482 L C 2.801 179.700 176.870 0.050 0.000 1.074 482 L CA 1.832 56.691 54.840 0.031 0.000 0.759 482 L CB -0.736 41.329 42.059 0.010 0.000 0.888 482 L HN 0.213 nan 8.230 nan 0.000 0.433 483 Q N -0.034 119.774 119.800 0.013 0.000 2.182 483 Q HA -0.289 4.048 4.340 -0.004 0.000 0.213 483 Q C 1.871 177.905 176.000 0.056 0.000 1.000 483 Q CA 2.283 58.084 55.803 -0.004 0.000 0.889 483 Q CB -0.232 28.487 28.738 -0.031 0.000 0.932 483 Q HN 0.597 nan 8.270 nan 0.000 0.415 484 E N -0.307 119.925 120.200 0.053 0.000 2.502 484 E HA -0.052 4.296 4.350 -0.004 0.000 0.194 484 E C 1.365 178.011 176.600 0.077 0.000 1.062 484 E CA 0.031 56.467 56.400 0.061 0.000 0.867 484 E CB 0.095 29.817 29.700 0.038 0.000 0.888 484 E HN 0.143 nan 8.360 nan 0.000 0.510 485 R N 0.153 120.710 120.500 0.094 0.000 2.427 485 R HA 0.076 4.414 4.340 -0.004 0.000 0.262 485 R C 0.739 177.113 176.300 0.123 0.000 0.943 485 R CA -0.146 56.004 56.100 0.082 0.000 1.081 485 R CB 0.072 30.409 30.300 0.061 0.000 1.166 485 R HN 0.114 nan 8.270 nan 0.000 0.534 486 F N 0.759 120.709 119.950 0.000 0.000 2.664 486 F HA 0.182 4.707 4.527 -0.004 0.000 0.296 486 F C 1.370 177.177 175.800 0.010 0.000 1.125 486 F CA 0.809 58.812 58.000 0.006 0.000 1.444 486 F CB 0.439 39.431 39.000 -0.013 0.000 1.114 486 F HN -0.120 nan 8.300 nan 0.000 0.576 487 K N 0.038 120.401 120.400 -0.062 0.000 2.186 487 K HA 0.068 4.386 4.320 -0.004 0.000 0.202 487 K C 0.973 177.488 176.600 -0.142 0.000 1.052 487 K CA 0.340 56.552 56.287 -0.125 0.000 0.965 487 K CB -0.033 32.464 32.500 -0.006 0.000 0.746 487 K HN 0.111 nan 8.250 nan 0.000 0.457 488 R N 1.950 122.392 120.500 -0.097 0.000 4.902 488 R HA 0.087 4.425 4.340 -0.004 0.000 0.201 488 R C -0.735 175.514 176.300 -0.085 0.000 2.020 488 R CA -0.034 56.023 56.100 -0.073 0.000 1.674 488 R CB -0.214 30.064 30.300 -0.037 0.000 1.349 488 R HN -0.093 nan 8.270 nan 0.000 0.813 489 V N 2.406 122.240 119.914 -0.134 0.000 2.513 489 V HA 0.320 4.438 4.120 -0.004 0.000 0.299 489 V C 0.145 176.185 176.094 -0.090 0.000 1.035 489 V CA -1.098 61.136 62.300 -0.109 0.000 0.889 489 V CB 1.818 33.538 31.823 -0.172 0.000 0.988 489 V HN 0.389 nan 8.190 nan 0.000 0.440 490 R N 4.955 125.424 120.500 -0.051 0.000 2.215 490 R HA 0.480 4.818 4.340 -0.004 0.000 0.337 490 R C -0.960 175.297 176.300 -0.072 0.000 1.010 490 R CA -0.562 55.507 56.100 -0.052 0.000 0.871 490 R CB 0.254 30.538 30.300 -0.026 0.000 1.134 490 R HN 0.650 nan 8.270 nan 0.000 0.477 491 I N 3.935 124.446 120.570 -0.099 0.000 2.347 491 I HA 0.022 4.190 4.170 -0.004 0.000 0.294 491 I C 0.878 176.933 176.117 -0.103 0.000 1.090 491 I CA -0.066 61.154 61.300 -0.134 0.000 1.314 491 I CB 1.078 38.993 38.000 -0.141 0.000 1.423 491 I HN 0.586 nan 8.210 nan 0.000 0.503 492 T N 2.761 117.253 114.554 -0.103 0.000 2.904 492 T HA -0.076 4.272 4.350 -0.004 0.000 0.267 492 T C 0.312 174.967 174.700 -0.075 0.000 1.059 492 T CA 0.894 62.952 62.100 -0.070 0.000 1.137 492 T CB -0.286 68.552 68.868 -0.050 0.000 0.879 492 T HN 0.521 nan 8.240 nan 0.000 0.467 493 D N 1.279 121.615 120.400 -0.107 0.000 2.411 493 D HA 0.321 4.959 4.640 -0.004 0.000 0.225 493 D C 0.700 176.944 176.300 -0.094 0.000 1.156 493 D CA 0.027 53.969 54.000 -0.097 0.000 0.874 493 D CB 1.285 42.011 40.800 -0.122 0.000 1.034 493 D HN 0.020 nan 8.370 nan 0.000 0.502 494 T N -0.086 114.429 114.554 -0.065 0.000 2.925 494 T HA -0.005 4.343 4.350 -0.004 0.000 0.245 494 T C 0.865 175.536 174.700 -0.048 0.000 1.025 494 T CA 0.085 62.151 62.100 -0.057 0.000 1.149 494 T CB 0.093 68.936 68.868 -0.041 0.000 0.866 494 T HN 0.241 nan 8.240 nan 0.000 0.437 495 S N 2.542 118.220 115.700 -0.035 0.000 2.593 495 S HA -0.005 4.463 4.470 -0.004 0.000 0.300 495 S C 1.619 176.202 174.600 -0.027 0.000 1.267 495 S CA -0.002 58.184 58.200 -0.023 0.000 1.065 495 S CB 0.622 63.815 63.200 -0.012 0.000 0.807 495 S HN 0.632 nan 8.310 nan 0.000 0.499 496 S N 2.062 117.751 115.700 -0.019 0.000 2.442 496 S HA -0.068 4.400 4.470 -0.004 0.000 0.236 496 S C 0.694 175.291 174.600 -0.004 0.000 1.007 496 S CA 0.251 58.440 58.200 -0.020 0.000 0.965 496 S CB -0.491 62.705 63.200 -0.007 0.000 0.773 496 S HN 0.469 nan 8.310 nan 0.000 0.504 497 V N 3.138 123.064 119.914 0.019 0.000 2.529 497 V HA 0.168 4.286 4.120 -0.004 0.000 0.292 497 V C 0.366 176.530 176.094 0.116 0.000 1.028 497 V CA -0.505 61.834 62.300 0.064 0.000 1.074 497 V CB -1.226 30.633 31.823 0.059 0.000 0.958 497 V HN 0.511 nan 8.190 nan 0.000 0.481 498 F N 4.622 124.548 119.950 -0.040 0.000 2.106 498 F HA -0.256 4.268 4.527 -0.004 0.000 0.133 498 F C 0.703 176.471 175.800 -0.054 0.000 1.007 498 F CA 0.794 58.771 58.000 -0.039 0.000 0.706 498 F CB -0.334 38.656 39.000 -0.018 0.000 0.684 498 F HN 0.665 nan 8.300 nan 0.000 0.778 499 N N 3.745 122.270 118.700 -0.291 0.000 2.546 499 N HA 0.196 4.934 4.740 -0.004 0.000 0.238 499 N C 0.940 176.224 175.510 -0.376 0.000 0.984 499 N CA 0.201 53.090 53.050 -0.269 0.000 0.935 499 N CB 1.278 39.633 38.487 -0.221 0.000 1.122 499 N HN 0.494 nan 8.380 nan 0.000 0.510 500 T N 1.393 115.758 114.554 -0.316 0.000 2.809 500 T HA -0.075 4.273 4.350 -0.004 0.000 0.260 500 T C 0.737 175.242 174.700 -0.325 0.000 1.039 500 T CA 1.111 63.050 62.100 -0.270 0.000 1.141 500 T CB 0.003 68.758 68.868 -0.188 0.000 0.869 500 T HN 0.457 nan 8.240 nan 0.000 0.437 501 D N 0.705 120.860 120.400 -0.408 0.000 2.311 501 D HA -0.033 4.605 4.640 -0.004 0.000 0.212 501 D C 1.597 177.494 176.300 -0.672 0.000 0.972 501 D CA 0.406 53.976 54.000 -0.718 0.000 0.887 501 D CB -0.050 40.417 40.800 -0.554 0.000 0.915 501 D HN 0.163 nan 8.370 nan 0.000 0.497 502 L N -0.679 120.286 121.223 -0.429 0.000 2.467 502 L HA 0.220 4.558 4.340 -0.004 0.000 0.213 502 L C 1.519 178.184 176.870 -0.342 0.000 1.053 502 L CA 0.730 55.365 54.840 -0.341 0.000 0.847 502 L CB -0.050 41.846 42.059 -0.271 0.000 1.075 502 L HN -0.002 nan 8.230 nan 0.000 0.479 503 L N -1.413 119.547 121.223 -0.439 0.000 1.973 503 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 503 L C 1.970 178.615 176.870 -0.376 0.000 1.073 503 L CA 1.399 55.788 54.840 -0.752 0.000 0.746 503 L CB -0.864 40.704 42.059 -0.817 0.000 0.891 503 L HN 0.169 nan 8.230 nan 0.000 0.433 504 Y N -0.103 120.074 120.300 -0.205 0.000 2.751 504 Y HA -0.163 4.385 4.550 -0.003 0.000 0.310 504 Y C 2.462 178.480 175.900 0.196 0.000 1.176 504 Y CA 0.795 58.944 58.100 0.081 0.000 1.360 504 Y CB -0.835 37.734 38.460 0.181 0.000 0.999 504 Y HN 0.170 nan 8.280 nan 0.000 0.532 505 T N -0.617 114.038 114.554 0.169 0.000 2.925 505 T HA 0.059 4.406 4.350 -0.004 0.000 0.245 505 T C 1.662 176.556 174.700 0.324 0.000 1.025 505 T CA 0.689 62.954 62.100 0.276 0.000 1.149 505 T CB -0.063 68.846 68.868 0.067 0.000 0.866 505 T HN 0.213 nan 8.240 nan 0.000 0.437 506 I N 1.221 121.916 120.570 0.208 0.000 3.444 506 I HA 0.089 4.257 4.170 -0.004 0.000 0.287 506 I C 2.182 178.443 176.117 0.240 0.000 1.302 506 I CA 0.742 62.166 61.300 0.206 0.000 1.368 506 I CB -0.218 37.919 38.000 0.228 0.000 1.048 506 I HN 0.313 nan 8.210 nan 0.000 0.487 507 E N 1.400 121.758 120.200 0.263 0.000 2.065 507 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 507 E C 2.156 178.830 176.600 0.124 0.000 0.960 507 E CA 0.394 56.925 56.400 0.219 0.000 0.824 507 E CB 0.164 29.956 29.700 0.153 0.000 0.793 507 E HN 0.327 nan 8.360 nan 0.000 0.459 508 L N 0.932 122.247 121.223 0.153 0.000 1.990 508 L HA -0.099 4.239 4.340 -0.004 0.000 0.213 508 L C 2.290 179.167 176.870 0.012 0.000 1.072 508 L CA 2.483 57.391 54.840 0.114 0.000 0.755 508 L CB -0.958 41.213 42.059 0.186 0.000 0.889 508 L HN 0.277 nan 8.230 nan 0.000 0.432 509 G N -2.029 106.721 108.800 -0.085 0.000 2.581 509 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.223 509 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.223 509 G C 1.272 175.947 174.900 -0.375 0.000 1.094 509 G CA 1.284 46.142 45.100 -0.402 0.000 0.736 509 G HN 0.608 nan 8.290 nan 0.000 0.588 510 H N -0.574 118.416 119.070 -0.133 0.000 2.542 510 H HA 0.234 4.788 4.556 -0.003 0.000 0.283 510 H C 2.312 177.590 175.328 -0.082 0.000 1.059 510 H CA 0.338 56.318 56.048 -0.113 0.000 1.162 510 H CB 0.503 30.201 29.762 -0.105 0.000 1.539 510 H HN 0.327 nan 8.280 nan 0.000 0.543 511 G N 0.143 108.965 108.800 0.037 0.000 2.683 511 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.213 511 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.213 511 G C 1.703 176.595 174.900 -0.014 0.000 1.142 511 G CA -0.117 44.989 45.100 0.010 0.000 0.793 511 G HN 0.215 nan 8.290 nan 0.000 0.534 512 L N 1.018 122.227 121.223 -0.024 0.000 1.971 512 L HA -0.152 4.186 4.340 -0.004 0.000 0.215 512 L C 2.539 179.395 176.870 -0.024 0.000 1.072 512 L CA 1.236 56.054 54.840 -0.037 0.000 0.758 512 L CB -0.623 41.405 42.059 -0.052 0.000 0.889 512 L HN 0.085 nan 8.230 nan 0.000 0.433 513 N N -0.025 118.673 118.700 -0.004 0.000 2.334 513 N HA -0.138 4.600 4.740 -0.004 0.000 0.187 513 N C 1.676 177.170 175.510 -0.025 0.000 1.016 513 N CA 1.392 54.437 53.050 -0.009 0.000 0.879 513 N CB -0.334 38.161 38.487 0.014 0.000 0.965 513 N HN 0.269 nan 8.380 nan 0.000 0.438 514 V N 0.065 119.965 119.914 -0.024 0.000 3.235 514 V HA 0.129 4.247 4.120 -0.004 0.000 0.259 514 V C 2.029 178.111 176.094 -0.021 0.000 1.133 514 V CA 1.084 63.366 62.300 -0.029 0.000 1.128 514 V CB -0.444 31.363 31.823 -0.028 0.000 0.757 514 V HN 0.200 nan 8.190 nan 0.000 0.469 515 A N -0.454 122.351 122.820 -0.025 0.000 2.251 515 A HA 0.091 4.408 4.320 -0.004 0.000 0.209 515 A C 2.025 179.611 177.584 0.005 0.000 1.187 515 A CA 0.380 52.401 52.037 -0.026 0.000 0.823 515 A CB -0.080 18.871 19.000 -0.081 0.000 0.846 515 A HN 0.442 nan 8.150 nan 0.000 0.486 516 E N -0.391 119.812 120.200 0.005 0.000 2.057 516 E HA -0.065 4.283 4.350 -0.004 0.000 0.190 516 E C 2.046 178.662 176.600 0.026 0.000 0.969 516 E CA 1.260 57.680 56.400 0.033 0.000 0.812 516 E CB -0.903 28.778 29.700 -0.032 0.000 0.777 516 E HN 0.595 nan 8.360 nan 0.000 0.455 517 C N 1.526 120.810 119.300 -0.025 0.000 2.403 517 C HA -0.094 4.364 4.460 -0.004 0.000 0.279 517 C C 2.808 177.790 174.990 -0.014 0.000 1.269 517 C CA 0.736 59.730 59.018 -0.040 0.000 1.774 517 C CB -1.067 26.638 27.740 -0.059 0.000 1.993 517 C HN 0.374 nan 8.230 nan 0.000 0.496 518 M N 1.313 120.916 119.600 0.006 0.000 2.081 518 M HA -0.052 4.425 4.480 -0.004 0.000 0.261 518 M C 2.759 179.087 176.300 0.047 0.000 1.075 518 M CA 1.993 57.306 55.300 0.021 0.000 1.133 518 M CB -0.860 31.765 32.600 0.043 0.000 1.330 518 M HN 0.392 nan 8.290 nan 0.000 0.414 519 A N 0.161 123.022 122.820 0.068 0.000 1.849 519 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 519 A C 1.744 179.356 177.584 0.047 0.000 1.202 519 A CA 2.192 54.264 52.037 0.058 0.000 0.629 519 A CB -1.532 17.505 19.000 0.061 0.000 0.834 519 A HN 0.534 nan 8.150 nan 0.000 0.447 520 H N -0.637 118.418 119.070 -0.025 0.000 2.518 520 H HA -0.048 4.506 4.556 -0.003 0.000 0.292 520 H C 2.459 177.753 175.328 -0.056 0.000 1.068 520 H CA 1.224 57.251 56.048 -0.034 0.000 1.275 520 H CB -0.057 29.678 29.762 -0.046 0.000 1.375 520 H HN 0.526 nan 8.280 nan 0.000 0.563 521 S N -0.532 115.195 115.700 0.045 0.000 2.357 521 S HA -0.078 4.389 4.470 -0.004 0.000 0.221 521 S C 2.366 176.950 174.600 -0.026 0.000 1.031 521 S CA 0.842 59.021 58.200 -0.035 0.000 0.982 521 S CB -0.264 62.897 63.200 -0.066 0.000 0.853 521 S HN 0.495 nan 8.310 nan 0.000 0.458 522 A N 1.427 124.248 122.820 0.002 0.000 1.874 522 A HA 0.097 4.415 4.320 -0.004 0.000 0.214 522 A C 2.158 179.783 177.584 0.067 0.000 1.189 522 A CA 1.675 53.733 52.037 0.034 0.000 0.615 522 A CB -0.837 18.245 19.000 0.138 0.000 0.830 522 A HN 0.599 nan 8.150 nan 0.000 0.443 523 M N 0.760 120.381 119.600 0.035 0.000 2.192 523 M HA -0.199 4.279 4.480 -0.004 0.000 0.256 523 M C 1.897 178.228 176.300 0.052 0.000 1.076 523 M CA 1.944 57.253 55.300 0.015 0.000 1.075 523 M CB -0.574 31.994 32.600 -0.054 0.000 1.368 523 M HN 0.384 nan 8.290 nan 0.000 0.406 524 A N -0.344 122.534 122.820 0.097 0.000 1.903 524 A HA 0.068 4.386 4.320 -0.004 0.000 0.213 524 A C 1.371 179.155 177.584 0.334 0.000 1.185 524 A CA 0.405 52.584 52.037 0.237 0.000 0.628 524 A CB -0.293 18.875 19.000 0.281 0.000 0.830 524 A HN 0.503 nan 8.150 nan 0.000 0.446 525 R N 1.435 122.063 120.500 0.214 0.000 2.853 525 R HA 0.083 4.421 4.340 -0.004 0.000 0.238 525 R C -0.741 175.339 176.300 -0.368 0.000 1.538 525 R CA -0.039 56.085 56.100 0.040 0.000 1.166 525 R CB -0.190 30.093 30.300 -0.029 0.000 1.201 525 R HN 0.449 nan 8.270 nan 0.000 0.606 526 K N 1.908 121.819 120.400 -0.814 0.000 2.121 526 K HA 0.016 4.334 4.320 -0.004 0.000 0.235 526 K C -0.266 176.039 176.600 -0.493 0.000 1.200 526 K CA -0.094 55.885 56.287 -0.513 0.000 1.115 526 K CB 0.126 32.389 32.500 -0.396 0.000 1.474 526 K HN 0.583 nan 8.250 nan 0.000 0.295 527 E N -0.256 119.855 120.200 -0.149 0.000 2.166 527 E HA 0.498 4.846 4.350 -0.004 0.000 0.223 527 E C -1.186 175.536 176.600 0.203 0.000 1.174 527 E CA -1.370 55.017 56.400 -0.021 0.000 0.901 527 E CB 0.828 30.495 29.700 -0.055 0.000 1.893 527 E HN 0.097 nan 8.360 nan 0.000 0.487 528 S N -0.720 115.102 115.700 0.204 0.000 2.592 528 S HA 0.565 5.033 4.470 -0.004 0.000 0.275 528 S C -1.247 173.495 174.600 0.236 0.000 1.169 528 S CA -0.850 57.498 58.200 0.246 0.000 0.958 528 S CB 1.259 64.532 63.200 0.122 0.000 1.095 528 S HN 0.436 nan 8.310 nan 0.000 0.471 529 R N 0.440 121.119 120.500 0.298 0.000 2.739 529 R HA 0.588 4.926 4.340 -0.004 0.000 0.271 529 R C 1.166 177.566 176.300 0.168 0.000 1.010 529 R CA -0.665 55.586 56.100 0.252 0.000 0.897 529 R CB 0.803 31.316 30.300 0.355 0.000 1.236 529 R HN 0.761 nan 8.270 nan 0.000 0.466 530 G N 1.302 110.160 108.800 0.097 0.000 3.898 530 G HA2 -0.475 3.482 3.960 -0.004 0.000 0.267 530 G HA3 -0.475 3.482 3.960 -0.004 0.000 0.267 530 G C 1.093 175.974 174.900 -0.031 0.000 0.909 530 G CA 2.153 47.261 45.100 0.012 0.000 0.790 530 G HN 0.707 nan 8.290 nan 0.000 1.411 531 A N -0.716 122.003 122.820 -0.168 0.000 1.854 531 A HA 0.066 4.384 4.320 -0.004 0.000 0.214 531 A C 1.494 179.077 177.584 -0.001 0.000 1.192 531 A CA 1.316 53.266 52.037 -0.144 0.000 0.611 531 A CB -0.803 18.010 19.000 -0.310 0.000 0.832 531 A HN 0.819 nan 8.150 nan 0.000 0.442 532 H N 0.931 120.004 119.070 0.005 0.000 3.034 532 H HA 0.141 4.695 4.556 -0.003 0.000 0.324 532 H C -0.966 174.443 175.328 0.136 0.000 1.015 532 H CA 0.809 56.986 56.048 0.215 0.000 1.429 532 H CB 0.283 30.362 29.762 0.527 0.000 1.429 532 H HN 0.281 nan 8.280 nan 0.000 0.585 533 Q N 5.539 125.076 119.800 -0.438 0.000 2.374 533 Q HA 0.247 4.585 4.340 -0.004 0.000 0.250 533 Q C -0.497 175.337 176.000 -0.276 0.000 0.918 533 Q CA -0.510 55.133 55.803 -0.267 0.000 0.778 533 Q CB 1.548 30.276 28.738 -0.016 0.000 1.328 533 Q HN 0.749 nan 8.270 nan 0.000 0.445 534 R N 1.441 121.784 120.500 -0.263 0.000 2.532 534 R HA 0.522 4.860 4.340 -0.004 0.000 0.272 534 R C 0.928 177.226 176.300 -0.003 0.000 1.032 534 R CA -0.346 55.680 56.100 -0.123 0.000 1.089 534 R CB 1.207 31.463 30.300 -0.073 0.000 1.098 534 R HN 0.437 nan 8.270 nan 0.000 0.526 535 L N 1.207 122.443 121.223 0.023 0.000 3.016 535 L HA 0.134 4.471 4.340 -0.004 0.000 0.267 535 L C -0.375 176.520 176.870 0.041 0.000 1.182 535 L CA -0.200 54.678 54.840 0.065 0.000 0.997 535 L CB 0.195 42.304 42.059 0.083 0.000 1.354 535 L HN 0.725 nan 8.230 nan 0.000 0.569 536 D N -1.430 118.981 120.400 0.019 0.000 2.377 536 D HA 0.031 4.668 4.640 -0.004 0.000 0.245 536 D C 0.921 177.231 176.300 0.016 0.000 1.196 536 D CA -0.401 53.607 54.000 0.013 0.000 0.962 536 D CB 0.767 41.568 40.800 0.003 0.000 1.127 536 D HN -0.130 nan 8.370 nan 0.000 0.471 537 E N 0.015 120.223 120.200 0.013 0.000 2.160 537 E HA -0.050 4.297 4.350 -0.004 0.000 0.195 537 E C 2.138 178.743 176.600 0.007 0.000 0.991 537 E CA 1.473 57.881 56.400 0.013 0.000 0.810 537 E CB -0.690 29.017 29.700 0.011 0.000 0.742 537 E HN 0.642 nan 8.360 nan 0.000 0.466 538 G N 0.020 108.820 108.800 -0.001 0.000 2.545 538 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.217 538 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.217 538 G C 0.453 175.342 174.900 -0.018 0.000 1.218 538 G CA 1.016 46.108 45.100 -0.013 0.000 0.787 538 G HN 0.439 nan 8.290 nan 0.000 0.571 539 C N -1.063 118.229 119.300 -0.014 0.000 2.481 539 C HA 0.731 5.189 4.460 -0.004 0.000 0.324 539 C C 0.827 175.827 174.990 0.018 0.000 1.170 539 C CA 0.053 59.068 59.018 -0.006 0.000 1.361 539 C CB 1.334 29.059 27.740 -0.025 0.000 1.977 539 C HN 0.380 nan 8.230 nan 0.000 0.459 540 T N 2.159 116.731 114.554 0.029 0.000 3.028 540 T HA 0.177 4.525 4.350 -0.004 0.000 0.262 540 T C -0.069 174.660 174.700 0.048 0.000 0.916 540 T CA 0.045 62.173 62.100 0.047 0.000 0.873 540 T CB 0.199 69.096 68.868 0.049 0.000 1.232 540 T HN 0.712 nan 8.240 nan 0.000 0.529 541 E N 2.007 122.230 120.200 0.038 0.000 2.195 541 E HA 0.444 4.791 4.350 -0.004 0.000 0.271 541 E C -0.327 176.298 176.600 0.043 0.000 0.923 541 E CA -0.840 55.583 56.400 0.038 0.000 0.790 541 E CB 1.906 31.622 29.700 0.027 0.000 1.155 541 E HN 0.114 nan 8.360 nan 0.000 0.402 542 R N 2.828 123.359 120.500 0.051 0.000 2.489 542 R HA 0.005 4.343 4.340 -0.004 0.000 0.287 542 R C -0.761 175.567 176.300 0.046 0.000 1.053 542 R CA -0.145 55.993 56.100 0.064 0.000 1.036 542 R CB 0.426 30.767 30.300 0.069 0.000 0.966 542 R HN 0.477 nan 8.270 nan 0.000 0.432 543 D N 3.154 123.591 120.400 0.061 0.000 2.351 543 D HA 0.043 4.681 4.640 -0.004 0.000 0.251 543 D C -0.251 176.079 176.300 0.049 0.000 1.137 543 D CA 0.159 54.197 54.000 0.062 0.000 0.879 543 D CB 1.308 42.170 40.800 0.104 0.000 1.181 543 D HN 0.546 nan 8.370 nan 0.000 0.448 544 D N 1.407 121.818 120.400 0.019 0.000 2.433 544 D HA 0.057 4.695 4.640 -0.004 0.000 0.211 544 D C 1.139 177.435 176.300 -0.005 0.000 1.114 544 D CA 0.230 54.216 54.000 -0.022 0.000 0.837 544 D CB 1.545 42.308 40.800 -0.061 0.000 0.984 544 D HN 0.146 nan 8.370 nan 0.000 0.505 545 V N 0.052 119.982 119.914 0.028 0.000 3.151 545 V HA 0.012 4.130 4.120 -0.004 0.000 0.235 545 V C 1.656 177.772 176.094 0.038 0.000 1.501 545 V CA -0.048 62.266 62.300 0.022 0.000 1.211 545 V CB 0.429 32.259 31.823 0.012 0.000 1.049 545 V HN -0.045 nan 8.190 nan 0.000 0.455 546 N N 0.394 119.156 118.700 0.103 0.000 2.207 546 N HA 0.047 4.785 4.740 -0.004 0.000 0.182 546 N C 0.438 176.049 175.510 0.170 0.000 1.020 546 N CA 1.349 54.503 53.050 0.173 0.000 0.858 546 N CB 0.037 38.727 38.487 0.338 0.000 0.991 546 N HN 0.418 nan 8.380 nan 0.000 0.427 547 F N 0.823 120.749 119.950 -0.041 0.000 2.798 547 F HA 0.306 4.831 4.527 -0.004 0.000 0.333 547 F C -0.020 175.746 175.800 -0.055 0.000 1.324 547 F CA -0.875 57.094 58.000 -0.052 0.000 1.183 547 F CB 0.033 39.010 39.000 -0.038 0.000 1.132 547 F HN -0.151 nan 8.300 nan 0.000 0.521 548 L N 4.464 125.690 121.223 0.005 0.000 2.395 548 L HA 0.310 4.648 4.340 -0.004 0.000 0.268 548 L C -0.056 176.753 176.870 -0.103 0.000 1.223 548 L CA 0.398 55.227 54.840 -0.018 0.000 1.093 548 L CB -1.271 40.794 42.059 0.010 0.000 1.349 548 L HN 0.325 nan 8.230 nan 0.000 0.427 549 K N 1.296 121.579 120.400 -0.194 0.000 2.826 549 K HA 0.406 4.724 4.320 -0.004 0.000 0.292 549 K C -1.365 174.931 176.600 -0.506 0.000 0.946 549 K CA -0.871 55.252 56.287 -0.274 0.000 0.717 549 K CB 1.098 33.550 32.500 -0.081 0.000 1.366 549 K HN 0.211 nan 8.250 nan 0.000 0.357 550 H N -0.719 118.343 119.070 -0.013 0.000 2.960 550 H HA 0.521 5.075 4.556 -0.004 0.000 0.338 550 H C -0.631 174.619 175.328 -0.131 0.000 1.261 550 H CA -0.412 55.576 56.048 -0.100 0.000 1.136 550 H CB 2.078 31.773 29.762 -0.112 0.000 1.875 550 H HN 0.662 nan 8.280 nan 0.000 0.550 551 T N 1.050 115.572 114.554 -0.054 0.000 2.923 551 T HA 0.683 5.031 4.350 -0.004 0.000 0.281 551 T C 0.553 175.172 174.700 -0.135 0.000 0.995 551 T CA -0.592 61.393 62.100 -0.193 0.000 0.985 551 T CB 1.051 69.792 68.868 -0.212 0.000 1.114 551 T HN 0.230 nan 8.240 nan 0.000 0.548 552 L N -0.827 120.306 121.223 -0.151 0.000 2.305 552 L HA 0.881 5.219 4.340 -0.004 0.000 0.239 552 L C -0.115 176.708 176.870 -0.078 0.000 1.146 552 L CA -1.353 53.430 54.840 -0.095 0.000 1.038 552 L CB 1.041 43.059 42.059 -0.069 0.000 1.591 552 L HN 0.745 nan 8.230 nan 0.000 0.438 553 A N -0.501 122.295 122.820 -0.040 0.000 2.793 553 A HA 0.949 5.267 4.320 -0.004 0.000 0.236 553 A C -1.502 176.145 177.584 0.104 0.000 1.242 553 A CA -0.399 51.632 52.037 -0.011 0.000 0.885 553 A CB 2.067 21.046 19.000 -0.036 0.000 1.436 553 A HN 0.587 nan 8.150 nan 0.000 0.483 554 F N -1.630 118.261 119.950 -0.098 0.000 2.866 554 F HA 0.597 5.122 4.527 -0.003 0.000 0.327 554 F C -1.085 174.665 175.800 -0.082 0.000 1.139 554 F CA -0.222 57.728 58.000 -0.084 0.000 0.920 554 F CB 0.679 39.629 39.000 -0.083 0.000 1.288 554 F HN 0.922 nan 8.300 nan 0.000 0.449 555 R N 2.812 122.452 120.500 -1.435 0.000 3.892 555 R HA 0.189 4.527 4.340 -0.004 0.000 0.268 555 R C -1.653 174.200 176.300 -0.744 0.000 0.957 555 R CA -0.409 55.109 56.100 -0.970 0.000 0.927 555 R CB 1.051 31.119 30.300 -0.386 0.000 1.324 555 R HN 0.814 nan 8.270 nan 0.000 0.561 556 D N -0.719 119.416 120.400 -0.442 0.000 2.736 556 D HA 0.365 5.003 4.640 -0.004 0.000 0.146 556 D C 0.231 176.436 176.300 -0.159 0.000 1.409 556 D CA 0.867 54.708 54.000 -0.264 0.000 1.559 556 D CB 0.728 41.417 40.800 -0.184 0.000 1.683 556 D HN 0.448 nan 8.370 nan 0.000 0.196 557 A N 0.142 122.901 122.820 -0.101 0.000 2.456 557 A HA 0.269 4.587 4.320 -0.004 0.000 0.237 557 A C -0.285 177.275 177.584 -0.040 0.000 1.217 557 A CA 0.030 52.031 52.037 -0.061 0.000 0.962 557 A CB 0.539 19.515 19.000 -0.039 0.000 1.079 557 A HN 0.145 nan 8.150 nan 0.000 0.536 558 D N 0.572 120.951 120.400 -0.036 0.000 2.278 558 D HA 0.417 5.055 4.640 -0.004 0.000 0.245 558 D C -0.001 176.293 176.300 -0.011 0.000 1.052 558 D CA -0.164 53.833 54.000 -0.004 0.000 0.834 558 D CB 1.760 42.579 40.800 0.032 0.000 1.194 558 D HN 0.172 nan 8.370 nan 0.000 0.481 559 G N 1.318 110.114 108.800 -0.007 0.000 2.334 559 G HA2 0.391 4.349 3.960 -0.004 0.000 0.261 559 G HA3 0.391 4.349 3.960 -0.004 0.000 0.261 559 G C -0.175 174.737 174.900 0.020 0.000 1.257 559 G CA 0.334 45.427 45.100 -0.012 0.000 0.935 559 G HN 0.335 nan 8.290 nan 0.000 0.480 560 T N 0.603 115.176 114.554 0.032 0.000 2.889 560 T HA 0.548 4.896 4.350 -0.004 0.000 0.315 560 T C -0.367 174.366 174.700 0.054 0.000 1.291 560 T CA -0.518 61.641 62.100 0.098 0.000 1.028 560 T CB 2.076 71.178 68.868 0.389 0.000 1.235 560 T HN 0.320 nan 8.240 nan 0.000 0.491 561 T N 2.297 116.801 114.554 -0.083 0.000 3.418 561 T HA 0.247 4.595 4.350 -0.004 0.000 0.315 561 T C 0.207 174.806 174.700 -0.168 0.000 1.447 561 T CA -0.832 61.182 62.100 -0.144 0.000 1.641 561 T CB -0.025 68.654 68.868 -0.315 0.000 0.904 561 T HN 0.654 nan 8.240 nan 0.000 0.640 562 R N 1.882 122.367 120.500 -0.024 0.000 2.537 562 R HA 0.213 4.550 4.340 -0.004 0.000 0.281 562 R C -0.048 176.189 176.300 -0.105 0.000 0.988 562 R CA -0.616 55.409 56.100 -0.126 0.000 1.077 562 R CB 0.209 30.361 30.300 -0.245 0.000 0.932 562 R HN 0.277 nan 8.270 nan 0.000 0.409 563 L N 2.770 123.933 121.223 -0.100 0.000 2.410 563 L HA 0.223 4.561 4.340 -0.004 0.000 0.273 563 L C -0.621 176.134 176.870 -0.192 0.000 1.144 563 L CA 0.697 55.445 54.840 -0.153 0.000 0.863 563 L CB 0.482 42.487 42.059 -0.090 0.000 1.140 563 L HN 0.833 nan 8.230 nan 0.000 0.463 564 E N 3.463 123.476 120.200 -0.311 0.000 2.383 564 E HA 0.411 4.759 4.350 -0.004 0.000 0.275 564 E C -1.602 174.773 176.600 -0.375 0.000 0.918 564 E CA -0.639 55.642 56.400 -0.199 0.000 0.764 564 E CB 1.861 31.519 29.700 -0.071 0.000 1.252 564 E HN 0.525 nan 8.360 nan 0.000 0.449 565 Y N -0.093 120.178 120.300 -0.049 0.000 2.772 565 Y HA 0.623 5.171 4.550 -0.004 0.000 0.324 565 Y C 0.187 176.054 175.900 -0.054 0.000 1.169 565 Y CA -0.717 57.343 58.100 -0.067 0.000 1.198 565 Y CB 1.761 40.139 38.460 -0.136 0.000 1.402 565 Y HN 0.489 nan 8.280 nan 0.000 0.577 566 S N -0.731 115.039 115.700 0.116 0.000 2.542 566 S HA 0.312 4.780 4.470 -0.004 0.000 0.276 566 S C -2.077 172.532 174.600 0.014 0.000 1.148 566 S CA -1.276 56.956 58.200 0.054 0.000 0.886 566 S CB 1.297 64.535 63.200 0.062 0.000 1.109 566 S HN 0.544 nan 8.310 nan 0.000 0.458 567 D N 1.696 122.102 120.400 0.010 0.000 2.472 567 D HA 0.258 4.896 4.640 -0.004 0.000 0.237 567 D C -0.254 176.057 176.300 0.017 0.000 1.141 567 D CA -0.110 53.891 54.000 0.002 0.000 0.875 567 D CB 0.743 41.547 40.800 0.007 0.000 1.192 567 D HN 0.353 nan 8.370 nan 0.000 0.450 568 V N 2.443 122.365 119.914 0.014 0.000 2.384 568 V HA 0.126 4.244 4.120 -0.004 0.000 0.287 568 V C 0.380 176.506 176.094 0.054 0.000 1.020 568 V CA -0.842 61.480 62.300 0.037 0.000 0.850 568 V CB 1.459 33.296 31.823 0.022 0.000 0.987 568 V HN 0.359 nan 8.190 nan 0.000 0.436 569 K N 5.665 126.103 120.400 0.063 0.000 2.184 569 K HA 0.442 4.759 4.320 -0.004 0.000 0.259 569 K C -0.830 175.814 176.600 0.074 0.000 1.119 569 K CA -0.219 56.105 56.287 0.062 0.000 0.991 569 K CB 0.293 32.824 32.500 0.053 0.000 1.522 569 K HN 0.518 nan 8.250 nan 0.000 0.405 570 I N 2.143 122.765 120.570 0.087 0.000 2.269 570 I HA 0.047 4.215 4.170 -0.004 0.000 0.293 570 I C 0.645 176.821 176.117 0.098 0.000 1.106 570 I CA -0.117 61.245 61.300 0.104 0.000 1.248 570 I CB 0.630 38.727 38.000 0.162 0.000 1.444 570 I HN 0.335 nan 8.210 nan 0.000 0.497 571 T N 0.000 114.603 114.554 0.082 0.000 3.816 571 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 571 T CA 0.000 62.146 62.100 0.077 0.000 1.349 571 T CB 0.000 68.906 68.868 0.064 0.000 0.612 571 T HN 0.000 nan 8.240 nan 0.000 0.658