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 1r8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEEILEKA LELVIPDEEE VRKGREAEEE LRRRLDELGV EYVFVGSYAR DATA SEQUENCE NTWLKGSLEI DVFLLFPEEF SKEELRERGL EIGKAVLDSY EIRYAEHPYV DATA SEQUENCE HGVVKGVEVD VVPCYKLKEP KNIKSAVDRT PFHHKWLEGR IKGKENEVRL DATA SEQUENCE LKGFLKANGI YGAEYKVRGF SGYLCELLIV FYGSFLETVK NARRWTRRTV DATA SEQUENCE IDVAKGEVRK GEEFFVVDPV DEKRNVAANL SLDNLARFVH LCREFMEAPS DATA SEQUENCE LGFFKPKHPL EIEPERLRKI VEERGTAVFA VKFRKPDIVD DNLYPQLERA DATA SEQUENCE SRKIFEFLER ENFMPLRSAF KASEEFCYLL FECQIKEISR VFRRMGPQFE DATA SEQUENCE DERNVKKFLS RNRAFRPFIE NGRWWAFEMR KFTTPEEGVR SYASTHWHTL DATA SEQUENCE GKNVGESIRE YFEIISGEKL FKEPVTAELC EMMGVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N -0.402 119.986 120.400 -0.020 0.000 6.556 2 K HA -0.077 4.232 4.320 -0.018 0.000 0.677 2 K C 0.313 176.905 176.600 -0.013 0.000 2.523 2 K CA 0.464 56.738 56.287 -0.022 0.000 1.914 2 K CB -0.517 31.975 32.500 -0.013 0.000 2.518 2 K HN -0.006 nan 8.250 nan 0.000 0.185 3 V N 3.082 122.981 119.914 -0.025 0.000 2.255 3 V HA -0.265 3.845 4.120 -0.018 0.000 0.247 3 V C 1.972 178.106 176.094 0.068 0.000 1.051 3 V CA 2.350 64.660 62.300 0.017 0.000 1.018 3 V CB -0.464 31.366 31.823 0.011 0.000 0.641 3 V HN 0.818 nan 8.190 nan 0.000 0.445 4 E N -0.140 120.083 120.200 0.037 0.000 2.171 4 E HA -0.255 4.084 4.350 -0.018 0.000 0.197 4 E C 2.190 178.799 176.600 0.015 0.000 0.997 4 E CA 1.679 58.097 56.400 0.031 0.000 0.810 4 E CB -0.215 29.494 29.700 0.014 0.000 0.738 4 E HN 0.762 nan 8.360 nan 0.000 0.467 5 E N -0.305 119.901 120.200 0.011 0.000 2.112 5 E HA -0.110 4.230 4.350 -0.018 0.000 0.190 5 E C 1.933 178.534 176.600 0.002 0.000 0.979 5 E CA 0.773 57.173 56.400 0.000 0.000 0.814 5 E CB -0.096 29.604 29.700 0.000 0.000 0.762 5 E HN 0.256 nan 8.360 nan 0.000 0.460 6 I N 0.999 121.590 120.570 0.034 0.000 2.226 6 I HA -0.280 3.880 4.170 -0.018 0.000 0.245 6 I C 2.312 178.415 176.117 -0.023 0.000 1.100 6 I CA 0.904 62.241 61.300 0.061 0.000 1.374 6 I CB -0.172 37.931 38.000 0.170 0.000 1.057 6 I HN 0.236 nan 8.210 nan 0.000 0.413 7 L N 0.084 121.303 121.223 -0.006 0.000 2.083 7 L HA -0.205 4.124 4.340 -0.018 0.000 0.209 7 L C 2.565 179.326 176.870 -0.182 0.000 1.083 7 L CA 1.408 56.170 54.840 -0.131 0.000 0.752 7 L CB -0.705 41.352 42.059 -0.004 0.000 0.899 7 L HN 0.332 nan 8.230 nan 0.000 0.433 8 E N 0.336 120.475 120.200 -0.102 0.000 2.072 8 E HA -0.206 4.134 4.350 -0.018 0.000 0.191 8 E C 2.141 178.669 176.600 -0.121 0.000 0.985 8 E CA 0.980 57.320 56.400 -0.099 0.000 0.801 8 E CB 0.022 29.688 29.700 -0.057 0.000 0.750 8 E HN 0.446 nan 8.360 nan 0.000 0.452 9 K N 0.291 120.625 120.400 -0.110 0.000 2.211 9 K HA -0.050 4.259 4.320 -0.018 0.000 0.203 9 K C 2.006 178.502 176.600 -0.174 0.000 1.050 9 K CA 0.828 57.053 56.287 -0.103 0.000 0.945 9 K CB 0.023 32.492 32.500 -0.052 0.000 0.732 9 K HN 0.005 nan 8.250 nan 0.000 0.451 10 A N 1.026 123.651 122.820 -0.325 0.000 2.016 10 A HA -0.033 4.276 4.320 -0.018 0.000 0.217 10 A C 1.950 179.292 177.584 -0.403 0.000 1.162 10 A CA 0.681 52.387 52.037 -0.551 0.000 0.662 10 A CB -0.366 17.804 19.000 -1.383 0.000 0.812 10 A HN 0.151 nan 8.150 nan 0.000 0.450 11 L N 0.191 121.228 121.223 -0.311 0.000 2.129 11 L HA -0.256 4.074 4.340 -0.018 0.000 0.212 11 L C 2.686 179.457 176.870 -0.166 0.000 1.087 11 L CA 1.890 56.595 54.840 -0.225 0.000 0.757 11 L CB -0.492 41.465 42.059 -0.171 0.000 0.896 11 L HN 0.741 nan 8.230 nan 0.000 0.434 12 E N 0.278 120.396 120.200 -0.137 0.000 2.216 12 E HA -0.154 4.186 4.350 -0.018 0.000 0.192 12 E C 2.128 178.681 176.600 -0.078 0.000 0.988 12 E CA 0.619 56.962 56.400 -0.094 0.000 0.834 12 E CB -0.222 29.437 29.700 -0.068 0.000 0.772 12 E HN 0.519 nan 8.360 nan 0.000 0.479 13 L N 0.808 121.980 121.223 -0.087 0.000 2.376 13 L HA -0.038 4.292 4.340 -0.018 0.000 0.219 13 L C 2.051 178.891 176.870 -0.050 0.000 1.133 13 L CA 0.349 55.162 54.840 -0.045 0.000 0.816 13 L CB 0.116 42.167 42.059 -0.013 0.000 0.933 13 L HN 0.100 nan 8.230 nan 0.000 0.449 14 V N -0.898 118.958 119.914 -0.097 0.000 3.307 14 V HA 0.142 4.251 4.120 -0.018 0.000 0.244 14 V C 0.954 176.961 176.094 -0.145 0.000 1.196 14 V CA 0.032 62.266 62.300 -0.110 0.000 1.132 14 V CB 0.851 32.586 31.823 -0.148 0.000 0.875 14 V HN 0.082 nan 8.190 nan 0.000 0.468 15 I N 3.612 124.090 120.570 -0.154 0.000 2.416 15 I HA 0.232 4.391 4.170 -0.018 0.000 0.288 15 I C -2.034 173.981 176.117 -0.170 0.000 1.051 15 I CA -1.786 59.398 61.300 -0.195 0.000 1.375 15 I CB 1.215 39.116 38.000 -0.165 0.000 1.407 15 I HN 0.137 nan 8.210 nan 0.000 0.516 16 P HA 0.023 nan 4.420 nan 0.000 0.269 16 P C -0.993 176.285 177.300 -0.036 0.000 1.209 16 P CA -0.265 62.769 63.100 -0.110 0.000 0.776 16 P CB 0.471 32.083 31.700 -0.147 0.000 0.876 17 D N 1.371 121.788 120.400 0.028 0.000 2.398 17 D HA -0.001 4.628 4.640 -0.018 0.000 0.264 17 D C 1.019 177.353 176.300 0.056 0.000 1.263 17 D CA -0.044 53.973 54.000 0.029 0.000 1.037 17 D CB 0.141 40.960 40.800 0.032 0.000 1.101 17 D HN 0.353 nan 8.370 nan 0.000 0.551 18 E N -0.831 119.397 120.200 0.046 0.000 2.015 18 E HA -0.168 4.171 4.350 -0.018 0.000 0.191 18 E C 1.716 178.361 176.600 0.075 0.000 0.991 18 E CA 1.116 57.547 56.400 0.052 0.000 0.802 18 E CB -0.095 29.626 29.700 0.035 0.000 0.759 18 E HN 0.524 nan 8.360 nan 0.000 0.447 19 E N 0.844 121.087 120.200 0.070 0.000 2.268 19 E HA -0.171 4.168 4.350 -0.018 0.000 0.195 19 E C 1.712 178.374 176.600 0.105 0.000 0.995 19 E CA 0.778 57.223 56.400 0.075 0.000 0.836 19 E CB 0.107 29.842 29.700 0.059 0.000 0.763 19 E HN 0.218 nan 8.360 nan 0.000 0.491 20 E N -0.871 119.411 120.200 0.138 0.000 2.072 20 E HA -0.115 4.224 4.350 -0.018 0.000 0.190 20 E C 1.871 178.646 176.600 0.292 0.000 0.982 20 E CA 1.007 57.530 56.400 0.204 0.000 0.803 20 E CB 0.224 30.074 29.700 0.250 0.000 0.755 20 E HN 0.134 nan 8.360 nan 0.000 0.453 21 V N 1.181 121.278 119.914 0.305 0.000 2.343 21 V HA -0.234 3.875 4.120 -0.018 0.000 0.247 21 V C 2.322 178.582 176.094 0.277 0.000 1.051 21 V CA 1.781 64.313 62.300 0.386 0.000 1.036 21 V CB -0.424 31.549 31.823 0.251 0.000 0.654 21 V HN 0.221 nan 8.190 nan 0.000 0.451 22 R N -0.190 120.415 120.500 0.176 0.000 2.153 22 R HA -0.085 4.245 4.340 -0.018 0.000 0.218 22 R C 2.386 178.749 176.300 0.104 0.000 1.072 22 R CA 0.850 57.027 56.100 0.127 0.000 0.990 22 R CB -0.246 30.107 30.300 0.089 0.000 0.889 22 R HN 0.455 nan 8.270 nan 0.000 0.452 23 K N 0.551 121.011 120.400 0.101 0.000 2.097 23 K HA -0.120 4.189 4.320 -0.018 0.000 0.206 23 K C 1.957 178.572 176.600 0.025 0.000 1.049 23 K CA 1.611 57.932 56.287 0.057 0.000 0.933 23 K CB -0.168 32.365 32.500 0.056 0.000 0.717 23 K HN 0.232 nan 8.250 nan 0.000 0.442 24 G N 0.946 109.780 108.800 0.057 0.000 2.394 24 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.214 24 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.214 24 G C 1.559 176.479 174.900 0.034 0.000 1.176 24 G CA 0.513 45.586 45.100 -0.045 0.000 0.786 24 G HN 0.293 nan 8.290 nan 0.000 0.533 25 R N 0.478 121.086 120.500 0.180 0.000 2.091 25 R HA -0.092 4.237 4.340 -0.018 0.000 0.238 25 R C 2.437 178.785 176.300 0.079 0.000 1.136 25 R CA 1.708 57.909 56.100 0.169 0.000 0.959 25 R CB -0.214 30.173 30.300 0.146 0.000 0.856 25 R HN 0.400 nan 8.270 nan 0.000 0.437 26 E N -0.299 119.931 120.200 0.050 0.000 2.106 26 E HA -0.148 4.191 4.350 -0.018 0.000 0.192 26 E C 1.932 178.534 176.600 0.002 0.000 0.984 26 E CA 1.044 57.459 56.400 0.025 0.000 0.806 26 E CB -0.066 29.647 29.700 0.022 0.000 0.750 26 E HN 0.449 nan 8.360 nan 0.000 0.458 27 A N 1.813 124.617 122.820 -0.025 0.000 1.898 27 A HA -0.230 4.079 4.320 -0.018 0.000 0.216 27 A C 2.114 179.682 177.584 -0.027 0.000 1.181 27 A CA 1.609 53.613 52.037 -0.055 0.000 0.620 27 A CB -0.453 18.477 19.000 -0.117 0.000 0.819 27 A HN 0.284 nan 8.150 nan 0.000 0.442 28 E N -0.199 119.993 120.200 -0.015 0.000 2.051 28 E HA -0.277 4.062 4.350 -0.018 0.000 0.192 28 E C 1.973 178.612 176.600 0.065 0.000 0.991 28 E CA 1.593 58.052 56.400 0.098 0.000 0.799 28 E CB -0.197 29.569 29.700 0.110 0.000 0.748 28 E HN 0.692 nan 8.360 nan 0.000 0.449 29 E N 0.250 120.466 120.200 0.026 0.000 2.077 29 E HA -0.238 4.101 4.350 -0.018 0.000 0.193 29 E C 1.965 178.577 176.600 0.019 0.000 0.989 29 E CA 1.502 57.909 56.400 0.012 0.000 0.800 29 E CB -0.039 29.669 29.700 0.015 0.000 0.746 29 E HN 0.176 nan 8.360 nan 0.000 0.452 30 E N 0.105 120.314 120.200 0.015 0.000 2.077 30 E HA -0.181 4.159 4.350 -0.018 0.000 0.193 30 E C 1.861 178.461 176.600 0.001 0.000 0.989 30 E CA 0.857 57.260 56.400 0.004 0.000 0.800 30 E CB -0.365 29.331 29.700 -0.006 0.000 0.746 30 E HN 0.297 nan 8.360 nan 0.000 0.452 31 L N 0.813 122.047 121.223 0.019 0.000 2.046 31 L HA -0.075 4.254 4.340 -0.018 0.000 0.208 31 L C 2.172 179.043 176.870 0.002 0.000 1.077 31 L CA 1.791 56.637 54.840 0.010 0.000 0.747 31 L CB -0.482 41.614 42.059 0.062 0.000 0.896 31 L HN 0.048 nan 8.230 nan 0.000 0.432 32 R N -0.942 119.601 120.500 0.071 0.000 2.091 32 R HA -0.183 4.147 4.340 -0.018 0.000 0.238 32 R C 2.445 178.759 176.300 0.022 0.000 1.136 32 R CA 1.708 57.839 56.100 0.051 0.000 0.959 32 R CB -0.338 30.003 30.300 0.067 0.000 0.856 32 R HN 0.321 nan 8.270 nan 0.000 0.437 33 R N 0.457 120.967 120.500 0.016 0.000 2.073 33 R HA -0.103 4.226 4.340 -0.018 0.000 0.234 33 R C 2.355 178.653 176.300 -0.004 0.000 1.134 33 R CA 1.646 57.753 56.100 0.013 0.000 0.952 33 R CB -0.008 30.297 30.300 0.008 0.000 0.850 33 R HN 0.141 nan 8.270 nan 0.000 0.433 34 R N -0.083 120.400 120.500 -0.028 0.000 2.075 34 R HA -0.080 4.249 4.340 -0.018 0.000 0.232 34 R C 2.333 178.596 176.300 -0.062 0.000 1.126 34 R CA 1.293 57.367 56.100 -0.043 0.000 0.963 34 R CB -0.348 29.918 30.300 -0.057 0.000 0.858 34 R HN 0.199 nan 8.270 nan 0.000 0.435 35 L N 0.626 121.776 121.223 -0.121 0.000 2.017 35 L HA -0.205 4.124 4.340 -0.018 0.000 0.208 35 L C 1.768 178.632 176.870 -0.010 0.000 1.073 35 L CA 1.245 55.983 54.840 -0.169 0.000 0.745 35 L CB -0.424 41.296 42.059 -0.565 0.000 0.894 35 L HN 0.115 nan 8.230 nan 0.000 0.432 36 D N -0.267 120.165 120.400 0.053 0.000 2.144 36 D HA -0.229 4.400 4.640 -0.018 0.000 0.199 36 D C 2.042 178.382 176.300 0.067 0.000 0.984 36 D CA 1.269 55.342 54.000 0.121 0.000 0.834 36 D CB -0.075 40.794 40.800 0.115 0.000 0.955 36 D HN 0.433 nan 8.370 nan 0.000 0.465 37 E N 0.323 120.544 120.200 0.035 0.000 2.204 37 E HA -0.127 4.212 4.350 -0.018 0.000 0.194 37 E C 1.671 178.286 176.600 0.024 0.000 0.989 37 E CA 0.559 56.973 56.400 0.024 0.000 0.824 37 E CB -0.086 29.620 29.700 0.011 0.000 0.756 37 E HN 0.267 nan 8.360 nan 0.000 0.477 38 L N -0.282 120.954 121.223 0.022 0.000 2.558 38 L HA 0.239 4.568 4.340 -0.018 0.000 0.225 38 L C 1.442 178.340 176.870 0.047 0.000 1.128 38 L CA 0.374 55.229 54.840 0.026 0.000 0.868 38 L CB 0.202 42.267 42.059 0.010 0.000 1.006 38 L HN 0.401 nan 8.230 nan 0.000 0.454 39 G N 0.501 109.338 108.800 0.062 0.000 2.160 39 G HA2 -0.243 3.706 3.960 -0.018 0.000 0.251 39 G HA3 -0.243 3.706 3.960 -0.018 0.000 0.251 39 G C 0.199 175.149 174.900 0.084 0.000 1.008 39 G CA 0.122 45.265 45.100 0.072 0.000 0.724 39 G HN 0.112 nan 8.290 nan 0.000 0.514 40 V N -0.065 119.910 119.914 0.102 0.000 2.686 40 V HA 0.455 4.564 4.120 -0.018 0.000 0.295 40 V C 0.548 176.741 176.094 0.165 0.000 1.055 40 V CA -0.183 62.171 62.300 0.089 0.000 1.050 40 V CB 1.552 33.409 31.823 0.056 0.000 0.984 40 V HN 0.381 nan 8.190 nan 0.000 0.482 41 E N 4.080 124.282 120.200 0.002 0.000 2.146 41 E HA 0.585 4.925 4.350 -0.018 0.000 0.282 41 E C -0.913 175.680 176.600 -0.012 0.000 0.989 41 E CA -0.180 56.192 56.400 -0.048 0.000 0.799 41 E CB 1.075 30.706 29.700 -0.114 0.000 1.088 41 E HN 0.617 nan 8.360 nan 0.000 0.397 42 Y N -0.258 120.009 120.300 -0.055 0.000 2.670 42 Y HA 0.804 5.343 4.550 -0.018 0.000 0.334 42 Y C -1.480 174.469 175.900 0.082 0.000 1.185 42 Y CA -1.533 56.563 58.100 -0.007 0.000 1.053 42 Y CB 1.181 39.652 38.460 0.018 0.000 1.298 42 Y HN 0.276 nan 8.280 nan 0.000 0.459 43 V N 2.074 122.142 119.914 0.257 0.000 2.851 43 V HA 0.549 4.658 4.120 -0.018 0.000 0.307 43 V C -1.871 174.437 176.094 0.358 0.000 1.129 43 V CA -0.917 61.527 62.300 0.240 0.000 0.932 43 V CB 1.657 33.537 31.823 0.095 0.000 1.024 43 V HN 0.674 nan 8.190 nan 0.000 0.426 44 F N 6.348 126.365 119.950 0.112 0.000 2.420 44 F HA 0.634 5.150 4.527 -0.018 0.000 0.352 44 F C 0.604 176.307 175.800 -0.161 0.000 1.108 44 F CA 0.085 58.128 58.000 0.071 0.000 1.162 44 F CB 1.538 40.618 39.000 0.134 0.000 1.118 44 F HN 0.537 nan 8.300 nan 0.000 0.510 45 V N 0.602 120.473 119.914 -0.070 0.000 3.184 45 V HA 1.048 5.158 4.120 -0.018 0.000 0.308 45 V C 0.417 176.442 176.094 -0.115 0.000 1.243 45 V CA -0.504 61.573 62.300 -0.372 0.000 1.058 45 V CB 0.820 32.454 31.823 -0.315 0.000 1.183 45 V HN 1.210 nan 8.190 nan 0.000 0.471 46 G N 0.758 109.538 108.800 -0.033 0.000 2.698 46 G HA2 -0.153 3.797 3.960 -0.018 0.000 0.233 46 G HA3 -0.153 3.797 3.960 -0.018 0.000 0.233 46 G C 0.823 175.846 174.900 0.205 0.000 1.352 46 G CA 0.931 46.108 45.100 0.128 0.000 0.879 46 G HN 2.365 nan 8.290 nan 0.000 0.567 47 S N -1.594 114.265 115.700 0.265 0.000 2.414 47 S HA -0.037 4.423 4.470 -0.018 0.000 0.227 47 S C 2.001 176.852 174.600 0.419 0.000 1.022 47 S CA 1.882 60.289 58.200 0.344 0.000 0.958 47 S CB -0.323 63.114 63.200 0.394 0.000 0.797 47 S HN 1.310 nan 8.310 nan 0.000 0.493 48 Y N 2.956 123.379 120.300 0.205 0.000 2.097 48 Y HA -0.082 4.457 4.550 -0.018 0.000 0.282 48 Y C 2.675 178.719 175.900 0.240 0.000 1.152 48 Y CA 1.309 59.473 58.100 0.105 0.000 1.136 48 Y CB -1.076 37.300 38.460 -0.141 0.000 0.975 48 Y HN 0.334 nan 8.280 nan 0.000 0.498 49 A N 0.195 123.123 122.820 0.180 0.000 2.024 49 A HA -0.172 4.137 4.320 -0.018 0.000 0.220 49 A C 2.147 179.797 177.584 0.109 0.000 1.164 49 A CA 1.828 53.929 52.037 0.107 0.000 0.643 49 A CB -0.474 18.559 19.000 0.055 0.000 0.806 49 A HN 0.559 nan 8.150 nan 0.000 0.451 50 R N -1.445 119.162 120.500 0.178 0.000 2.432 50 R HA 0.118 4.448 4.340 -0.018 0.000 0.260 50 R C -0.044 176.340 176.300 0.140 0.000 0.935 50 R CA 0.047 56.262 56.100 0.190 0.000 1.080 50 R CB 0.099 30.551 30.300 0.254 0.000 1.155 50 R HN 0.493 nan 8.270 nan 0.000 0.531 51 N N 1.589 120.385 118.700 0.161 0.000 2.740 51 N HA -0.141 4.589 4.740 -0.018 0.000 0.248 51 N C 0.014 175.544 175.510 0.034 0.000 1.062 51 N CA 1.429 54.550 53.050 0.118 0.000 0.704 51 N CB -0.614 37.876 38.487 0.004 0.000 0.968 51 N HN 0.424 nan 8.380 nan 0.000 0.547 52 T N -4.102 110.550 114.554 0.164 0.000 3.084 52 T HA 0.195 4.534 4.350 -0.018 0.000 0.270 52 T C 0.482 175.263 174.700 0.135 0.000 1.008 52 T CA -0.459 61.707 62.100 0.109 0.000 0.900 52 T CB -0.368 68.603 68.868 0.172 0.000 1.084 52 T HN 0.386 nan 8.240 nan 0.000 0.538 53 W N 2.010 123.359 121.300 0.082 0.000 2.261 53 W HA 0.687 5.337 4.660 -0.016 0.000 0.323 53 W C -0.423 176.126 176.519 0.051 0.000 1.243 53 W CA -2.000 55.403 57.345 0.097 0.000 1.210 53 W CB 0.345 29.895 29.460 0.150 0.000 1.149 53 W HN -0.009 nan 8.180 nan 0.000 0.562 54 L N 4.627 125.914 121.223 0.106 0.000 2.439 54 L HA 0.195 4.525 4.340 -0.018 0.000 0.269 54 L C 0.850 177.726 176.870 0.010 0.000 1.179 54 L CA -0.529 54.283 54.840 -0.046 0.000 0.828 54 L CB 0.385 42.399 42.059 -0.074 0.000 1.106 54 L HN 0.650 nan 8.230 nan 0.000 0.467 55 K N 3.467 123.824 120.400 -0.072 0.000 2.473 55 K HA 0.202 4.511 4.320 -0.018 0.000 0.277 55 K C 0.881 177.551 176.600 0.116 0.000 1.052 55 K CA 1.126 57.420 56.287 0.013 0.000 1.114 55 K CB -0.393 32.095 32.500 -0.021 0.000 0.869 55 K HN 0.954 nan 8.250 nan 0.000 0.481 56 G N 2.466 111.389 108.800 0.205 0.000 2.176 56 G HA2 -0.215 3.734 3.960 -0.018 0.000 0.232 56 G HA3 -0.215 3.734 3.960 -0.018 0.000 0.232 56 G C 0.098 175.126 174.900 0.214 0.000 0.986 56 G CA 0.195 45.405 45.100 0.183 0.000 0.643 56 G HN 0.557 nan 8.290 nan 0.000 0.522 57 S N 0.157 116.049 115.700 0.319 0.000 2.499 57 S HA 0.448 4.907 4.470 -0.018 0.000 0.238 57 S C -0.083 174.657 174.600 0.233 0.000 1.205 57 S CA -0.411 57.957 58.200 0.280 0.000 1.203 57 S CB 0.713 64.085 63.200 0.286 0.000 0.954 57 S HN 0.684 nan 8.310 nan 0.000 0.484 58 L N 3.115 124.393 121.223 0.090 0.000 2.369 58 L HA 0.518 4.848 4.340 -0.018 0.000 0.279 58 L C -0.009 176.735 176.870 -0.210 0.000 1.108 58 L CA 0.750 55.418 54.840 -0.286 0.000 0.852 58 L CB 0.087 42.042 42.059 -0.173 0.000 1.169 58 L HN 0.377 nan 8.230 nan 0.000 0.452 59 E N 4.523 124.558 120.200 -0.275 0.000 2.354 59 E HA 0.445 4.785 4.350 -0.018 0.000 0.283 59 E C -1.596 174.877 176.600 -0.212 0.000 0.938 59 E CA -0.565 55.732 56.400 -0.172 0.000 0.777 59 E CB 1.360 31.046 29.700 -0.023 0.000 1.222 59 E HN 0.637 nan 8.360 nan 0.000 0.423 60 I N 3.441 123.857 120.570 -0.256 0.000 2.354 60 I HA 0.311 4.470 4.170 -0.018 0.000 0.292 60 I C -0.760 175.240 176.117 -0.195 0.000 0.989 60 I CA -0.731 60.406 61.300 -0.272 0.000 1.188 60 I CB 1.341 39.095 38.000 -0.410 0.000 1.342 60 I HN 0.368 nan 8.210 nan 0.000 0.457 61 D N 6.985 127.323 120.400 -0.105 0.000 2.349 61 D HA 0.369 4.998 4.640 -0.018 0.000 0.232 61 D C -0.598 175.630 176.300 -0.121 0.000 1.071 61 D CA -0.169 53.803 54.000 -0.047 0.000 0.832 61 D CB 2.633 43.493 40.800 0.101 0.000 1.086 61 D HN 0.059 nan 8.370 nan 0.000 0.504 62 V N 2.638 122.441 119.914 -0.185 0.000 2.495 62 V HA 0.403 4.512 4.120 -0.018 0.000 0.298 62 V C -0.477 175.641 176.094 0.040 0.000 1.031 62 V CA -0.827 61.352 62.300 -0.200 0.000 0.871 62 V CB 1.358 32.888 31.823 -0.488 0.000 0.988 62 V HN 0.304 nan 8.190 nan 0.000 0.432 63 F N 4.138 124.034 119.950 -0.090 0.000 2.427 63 F HA 0.575 5.091 4.527 -0.018 0.000 0.346 63 F C 0.201 175.996 175.800 -0.008 0.000 1.120 63 F CA -0.915 57.059 58.000 -0.043 0.000 1.033 63 F CB 1.489 40.465 39.000 -0.040 0.000 1.126 63 F HN 0.242 nan 8.300 nan 0.000 0.462 64 L N 5.265 126.512 121.223 0.041 0.000 2.360 64 L HA 0.297 4.626 4.340 -0.018 0.000 0.276 64 L C -0.524 176.303 176.870 -0.072 0.000 1.121 64 L CA -0.260 54.556 54.840 -0.039 0.000 0.845 64 L CB 0.391 42.461 42.059 0.019 0.000 1.143 64 L HN 0.444 nan 8.230 nan 0.000 0.452 65 L N 4.736 125.826 121.223 -0.222 0.000 2.301 65 L HA 0.448 4.777 4.340 -0.018 0.000 0.278 65 L C -0.609 176.129 176.870 -0.221 0.000 1.022 65 L CA -0.114 54.661 54.840 -0.107 0.000 0.854 65 L CB 0.416 42.449 42.059 -0.044 0.000 1.226 65 L HN 0.384 nan 8.230 nan 0.000 0.429 66 F N 3.037 123.084 119.950 0.162 0.000 2.425 66 F HA 0.522 5.039 4.527 -0.018 0.000 0.331 66 F C -1.766 174.178 175.800 0.241 0.000 1.085 66 F CA -2.453 55.693 58.000 0.244 0.000 1.028 66 F CB 0.904 40.099 39.000 0.325 0.000 1.177 66 F HN 0.257 nan 8.300 nan 0.000 0.487 67 P HA -0.071 nan 4.420 nan 0.000 0.267 67 P C 0.678 178.040 177.300 0.102 0.000 1.195 67 P CA 0.304 63.464 63.100 0.099 0.000 0.773 67 P CB 0.593 32.233 31.700 -0.099 0.000 0.837 68 E N 0.854 121.082 120.200 0.047 0.000 2.118 68 E HA -0.237 4.102 4.350 -0.018 0.000 0.195 68 E C 0.166 176.752 176.600 -0.024 0.000 0.992 68 E CA 1.166 57.571 56.400 0.008 0.000 0.804 68 E CB 0.050 29.697 29.700 -0.089 0.000 0.741 68 E HN 0.391 nan 8.360 nan 0.000 0.458 69 E N -0.079 120.032 120.200 -0.148 0.000 2.122 69 E HA 0.195 4.534 4.350 -0.018 0.000 0.288 69 E C -1.481 174.960 176.600 -0.265 0.000 1.260 69 E CA 0.024 56.330 56.400 -0.157 0.000 1.344 69 E CB -0.219 29.386 29.700 -0.159 0.000 1.337 69 E HN 0.105 nan 8.360 nan 0.000 0.484 70 F N -0.082 119.973 119.950 0.176 0.000 2.539 70 F HA 0.322 4.839 4.527 -0.018 0.000 0.318 70 F C 0.895 176.786 175.800 0.152 0.000 1.135 70 F CA -1.155 56.915 58.000 0.116 0.000 0.915 70 F CB 1.829 40.862 39.000 0.055 0.000 1.176 70 F HN -0.035 nan 8.300 nan 0.000 0.440 71 S N 1.703 117.569 115.700 0.277 0.000 2.641 71 S HA -0.005 4.455 4.470 -0.018 0.000 0.251 71 S C 1.479 176.161 174.600 0.137 0.000 1.332 71 S CA -0.081 58.227 58.200 0.180 0.000 0.968 71 S CB 0.955 64.216 63.200 0.102 0.000 0.987 71 S HN 0.753 nan 8.310 nan 0.000 0.587 72 K N 0.561 121.017 120.400 0.093 0.000 2.097 72 K HA -0.023 4.286 4.320 -0.018 0.000 0.206 72 K C 1.927 178.492 176.600 -0.058 0.000 1.049 72 K CA 1.577 57.881 56.287 0.029 0.000 0.933 72 K CB -0.054 32.457 32.500 0.019 0.000 0.717 72 K HN 0.534 nan 8.250 nan 0.000 0.442 73 E N -0.163 120.003 120.200 -0.057 0.000 2.400 73 E HA -0.074 4.265 4.350 -0.018 0.000 0.195 73 E C 1.234 177.756 176.600 -0.130 0.000 1.012 73 E CA 0.229 56.572 56.400 -0.096 0.000 0.875 73 E CB 0.322 29.977 29.700 -0.075 0.000 0.859 73 E HN 0.367 nan 8.360 nan 0.000 0.498 74 E N 0.458 120.591 120.200 -0.112 0.000 2.153 74 E HA -0.141 4.199 4.350 -0.018 0.000 0.194 74 E C 2.078 178.460 176.600 -0.364 0.000 0.988 74 E CA 0.553 56.828 56.400 -0.207 0.000 0.811 74 E CB 0.153 29.798 29.700 -0.092 0.000 0.746 74 E HN 0.261 nan 8.360 nan 0.000 0.466 75 L N 0.276 121.334 121.223 -0.274 0.000 2.209 75 L HA -0.054 4.276 4.340 -0.018 0.000 0.207 75 L C 2.657 179.333 176.870 -0.323 0.000 1.094 75 L CA 0.475 55.090 54.840 -0.374 0.000 0.790 75 L CB -0.022 41.849 42.059 -0.312 0.000 0.932 75 L HN 0.021 nan 8.230 nan 0.000 0.447 76 R N -0.260 120.102 120.500 -0.229 0.000 2.073 76 R HA -0.138 4.191 4.340 -0.018 0.000 0.229 76 R C 2.014 178.207 176.300 -0.178 0.000 1.120 76 R CA 1.237 57.234 56.100 -0.172 0.000 0.967 76 R CB 0.126 30.345 30.300 -0.135 0.000 0.862 76 R HN 0.365 nan 8.270 nan 0.000 0.436 77 E N -0.335 119.744 120.200 -0.200 0.000 2.060 77 E HA -0.145 4.194 4.350 -0.018 0.000 0.189 77 E C 1.960 178.424 176.600 -0.226 0.000 0.974 77 E CA 0.460 56.752 56.400 -0.180 0.000 0.808 77 E CB 0.125 29.732 29.700 -0.156 0.000 0.768 77 E HN -0.015 nan 8.360 nan 0.000 0.453 78 R N 0.415 120.714 120.500 -0.334 0.000 2.115 78 R HA -0.043 4.286 4.340 -0.018 0.000 0.230 78 R C 1.974 178.062 176.300 -0.353 0.000 1.111 78 R CA 1.625 57.484 56.100 -0.401 0.000 0.976 78 R CB -0.869 29.034 30.300 -0.662 0.000 0.870 78 R HN 0.196 nan 8.270 nan 0.000 0.445 79 G N 0.192 108.777 108.800 -0.357 0.000 2.394 79 G HA2 -0.147 3.802 3.960 -0.018 0.000 0.215 79 G HA3 -0.147 3.802 3.960 -0.018 0.000 0.215 79 G C 1.333 176.164 174.900 -0.114 0.000 1.165 79 G CA 0.700 45.707 45.100 -0.156 0.000 0.784 79 G HN 0.336 nan 8.290 nan 0.000 0.535 80 L N 0.164 121.293 121.223 -0.156 0.000 2.291 80 L HA 0.076 4.406 4.340 -0.018 0.000 0.214 80 L C 2.568 179.318 176.870 -0.201 0.000 1.120 80 L CA 0.727 55.461 54.840 -0.177 0.000 0.799 80 L CB -0.259 41.704 42.059 -0.160 0.000 0.925 80 L HN 0.297 nan 8.230 nan 0.000 0.446 81 E N 1.059 121.161 120.200 -0.163 0.000 2.085 81 E HA -0.234 4.106 4.350 -0.018 0.000 0.194 81 E C 2.222 178.739 176.600 -0.138 0.000 0.994 81 E CA 1.413 57.727 56.400 -0.143 0.000 0.801 81 E CB 0.027 29.656 29.700 -0.119 0.000 0.743 81 E HN 0.476 nan 8.360 nan 0.000 0.453 82 I N 0.071 120.581 120.570 -0.099 0.000 2.406 82 I HA -0.082 4.078 4.170 -0.018 0.000 0.249 82 I C 2.457 178.484 176.117 -0.150 0.000 1.122 82 I CA 0.928 62.179 61.300 -0.082 0.000 1.431 82 I CB -0.346 37.655 38.000 0.001 0.000 1.087 82 I HN 0.180 nan 8.210 nan 0.000 0.424 83 G N 1.307 109.992 108.800 -0.192 0.000 2.469 83 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.219 83 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.219 83 G C 1.697 176.368 174.900 -0.382 0.000 1.150 83 G CA 0.944 45.888 45.100 -0.260 0.000 0.763 83 G HN 0.345 nan 8.290 nan 0.000 0.561 84 K N 0.756 120.834 120.400 -0.537 0.000 2.097 84 K HA 0.137 4.446 4.320 -0.018 0.000 0.206 84 K C 2.839 179.297 176.600 -0.237 0.000 1.049 84 K CA 1.040 56.929 56.287 -0.664 0.000 0.933 84 K CB -0.230 31.921 32.500 -0.581 0.000 0.717 84 K HN 0.267 nan 8.250 nan 0.000 0.442 85 A N 0.711 123.427 122.820 -0.173 0.000 2.015 85 A HA -0.057 4.253 4.320 -0.018 0.000 0.219 85 A C 2.144 179.682 177.584 -0.076 0.000 1.163 85 A CA 1.184 53.166 52.037 -0.092 0.000 0.646 85 A CB -0.076 18.878 19.000 -0.077 0.000 0.806 85 A HN 0.109 nan 8.150 nan 0.000 0.448 86 V N -0.586 119.267 119.914 -0.103 0.000 3.661 86 V HA 0.243 4.353 4.120 -0.018 0.000 0.271 86 V C 0.302 176.345 176.094 -0.085 0.000 1.315 86 V CA 0.207 62.450 62.300 -0.096 0.000 1.072 86 V CB -0.024 31.722 31.823 -0.128 0.000 0.830 86 V HN 0.384 nan 8.190 nan 0.000 0.443 87 L N -0.180 120.999 121.223 -0.073 0.000 2.334 87 L HA 0.476 4.806 4.340 -0.018 0.000 0.275 87 L C 1.047 177.926 176.870 0.015 0.000 1.036 87 L CA -0.622 54.194 54.840 -0.040 0.000 0.807 87 L CB 1.094 43.133 42.059 -0.033 0.000 1.231 87 L HN 0.003 nan 8.230 nan 0.000 0.438 88 D N 0.559 120.960 120.400 0.001 0.000 2.084 88 D HA -0.082 4.547 4.640 -0.018 0.000 0.194 88 D C 0.720 177.042 176.300 0.037 0.000 0.990 88 D CA 1.419 55.425 54.000 0.011 0.000 0.826 88 D CB 0.201 40.996 40.800 -0.008 0.000 0.971 88 D HN 0.617 nan 8.370 nan 0.000 0.453 89 S N -1.148 114.577 115.700 0.041 0.000 2.595 89 S HA 0.634 5.094 4.470 -0.018 0.000 0.281 89 S C -0.940 173.722 174.600 0.103 0.000 1.117 89 S CA -0.976 57.243 58.200 0.031 0.000 0.873 89 S CB 2.367 65.555 63.200 -0.020 0.000 1.108 89 S HN 0.293 nan 8.310 nan 0.000 0.477 90 Y N -1.345 118.937 120.300 -0.029 0.000 2.592 90 Y HA 0.800 5.339 4.550 -0.018 0.000 0.334 90 Y C -1.469 174.412 175.900 -0.032 0.000 1.136 90 Y CA -1.026 57.057 58.100 -0.028 0.000 1.042 90 Y CB 0.673 39.096 38.460 -0.061 0.000 1.325 90 Y HN 0.743 nan 8.280 nan 0.000 0.457 91 E N 2.437 122.699 120.200 0.103 0.000 2.263 91 E HA 0.584 4.923 4.350 -0.018 0.000 0.264 91 E C -1.451 175.179 176.600 0.049 0.000 0.923 91 E CA -1.173 55.218 56.400 -0.013 0.000 0.802 91 E CB 2.751 32.403 29.700 -0.080 0.000 1.228 91 E HN 0.583 nan 8.360 nan 0.000 0.417 92 I N 2.239 122.766 120.570 -0.070 0.000 2.282 92 I HA 0.212 4.371 4.170 -0.018 0.000 0.290 92 I C 0.370 176.090 176.117 -0.662 0.000 1.090 92 I CA -0.199 60.922 61.300 -0.299 0.000 1.231 92 I CB -0.013 37.854 38.000 -0.222 0.000 1.434 92 I HN 0.175 nan 8.210 nan 0.000 0.487 93 R N 4.249 124.287 120.500 -0.770 0.000 2.583 93 R HA 0.453 4.783 4.340 -0.018 0.000 0.268 93 R C -1.158 174.579 176.300 -0.938 0.000 1.101 93 R CA -0.557 55.062 56.100 -0.801 0.000 1.180 93 R CB 0.701 30.519 30.300 -0.803 0.000 1.128 93 R HN 0.374 nan 8.270 nan 0.000 0.568 94 Y N -0.318 119.924 120.300 -0.098 0.000 2.488 94 Y HA 0.298 4.838 4.550 -0.018 0.000 0.330 94 Y C 0.527 176.535 175.900 0.180 0.000 1.013 94 Y CA -0.556 57.583 58.100 0.064 0.000 1.304 94 Y CB 1.527 40.002 38.460 0.026 0.000 1.098 94 Y HN 0.737 nan 8.280 nan 0.000 0.498 95 A N 2.183 125.267 122.820 0.440 0.000 2.172 95 A HA 0.047 4.356 4.320 -0.018 0.000 0.215 95 A C 1.398 179.060 177.584 0.131 0.000 1.610 95 A CA 1.157 53.357 52.037 0.272 0.000 0.606 95 A CB -0.095 18.982 19.000 0.128 0.000 1.182 95 A HN 0.715 nan 8.150 nan 0.000 0.499 96 E N -2.120 118.120 120.200 0.067 0.000 2.244 96 E HA 0.162 4.501 4.350 -0.018 0.000 0.196 96 E C -0.077 176.385 176.600 -0.231 0.000 0.939 96 E CA 0.301 56.659 56.400 -0.069 0.000 0.884 96 E CB 0.298 29.963 29.700 -0.058 0.000 0.850 96 E HN 0.579 nan 8.360 nan 0.000 0.481 97 H N -0.909 118.240 119.070 0.132 0.000 2.928 97 H HA 0.330 4.875 4.556 -0.017 0.000 0.371 97 H C -2.498 172.930 175.328 0.166 0.000 1.186 97 H CA -2.583 53.549 56.048 0.140 0.000 1.134 97 H CB 1.198 31.009 29.762 0.082 0.000 1.824 97 H HN -0.148 nan 8.280 nan 0.000 0.554 98 P HA 0.038 nan 4.420 nan 0.000 0.263 98 P C -0.829 176.517 177.300 0.076 0.000 1.195 98 P CA 0.541 63.692 63.100 0.085 0.000 0.762 98 P CB -0.084 31.641 31.700 0.042 0.000 0.799 99 Y N 0.521 120.722 120.300 -0.165 0.000 2.693 99 Y HA 0.768 5.307 4.550 -0.018 0.000 0.331 99 Y C -1.036 174.759 175.900 -0.173 0.000 1.092 99 Y CA -1.620 56.380 58.100 -0.167 0.000 1.131 99 Y CB 0.733 39.096 38.460 -0.162 0.000 1.318 99 Y HN -0.000 nan 8.280 nan 0.000 0.510 100 V N 1.319 121.152 119.914 -0.135 0.000 2.435 100 V HA 0.345 4.455 4.120 -0.018 0.000 0.290 100 V C -0.917 175.136 176.094 -0.068 0.000 1.030 100 V CA -0.479 61.709 62.300 -0.187 0.000 0.881 100 V CB 0.842 32.554 31.823 -0.185 0.000 0.983 100 V HN 0.964 nan 8.190 nan 0.000 0.445 101 H N 2.415 121.364 119.070 -0.201 0.000 2.572 101 H HA 0.841 5.386 4.556 -0.018 0.000 0.359 101 H C -0.049 175.271 175.328 -0.012 0.000 1.134 101 H CA 0.179 56.185 56.048 -0.069 0.000 1.187 101 H CB 2.084 31.806 29.762 -0.066 0.000 1.597 101 H HN 0.902 nan 8.280 nan 0.000 0.524 102 G N 1.734 110.395 108.800 -0.231 0.000 2.570 102 G HA2 0.424 4.374 3.960 -0.018 0.000 0.310 102 G HA3 0.424 4.374 3.960 -0.018 0.000 0.310 102 G C -1.894 172.867 174.900 -0.232 0.000 1.266 102 G CA -0.338 44.719 45.100 -0.072 0.000 0.825 102 G HN 0.625 nan 8.290 nan 0.000 0.483 103 V N -0.590 119.262 119.914 -0.103 0.000 2.823 103 V HA 0.734 4.844 4.120 -0.018 0.000 0.312 103 V C -0.775 175.267 176.094 -0.086 0.000 1.072 103 V CA -0.578 61.658 62.300 -0.106 0.000 0.937 103 V CB 2.087 33.881 31.823 -0.050 0.000 1.013 103 V HN 0.695 nan 8.190 nan 0.000 0.430 104 V N 4.557 124.412 119.914 -0.098 0.000 2.524 104 V HA 0.467 4.576 4.120 -0.018 0.000 0.297 104 V C -0.016 176.039 176.094 -0.065 0.000 1.035 104 V CA -1.055 61.199 62.300 -0.077 0.000 0.867 104 V CB 1.501 33.271 31.823 -0.089 0.000 1.004 104 V HN 0.915 nan 8.190 nan 0.000 0.426 105 K N 3.684 124.058 120.400 -0.042 0.000 3.148 105 K HA -0.242 4.067 4.320 -0.018 0.000 0.267 105 K C 1.092 177.673 176.600 -0.033 0.000 0.996 105 K CA 0.727 56.995 56.287 -0.031 0.000 0.737 105 K CB -1.296 31.188 32.500 -0.026 0.000 1.308 105 K HN 1.665 nan 8.250 nan 0.000 0.470 106 G N -1.618 107.162 108.800 -0.033 0.000 2.179 106 G HA2 -0.301 3.648 3.960 -0.018 0.000 0.260 106 G HA3 -0.301 3.648 3.960 -0.018 0.000 0.260 106 G C 0.072 174.948 174.900 -0.041 0.000 0.977 106 G CA 0.145 45.229 45.100 -0.026 0.000 0.641 106 G HN 0.288 nan 8.290 nan 0.000 0.533 107 V N 0.833 120.702 119.914 -0.074 0.000 2.495 107 V HA 0.439 4.548 4.120 -0.018 0.000 0.298 107 V C 0.459 176.467 176.094 -0.145 0.000 1.031 107 V CA -1.007 61.225 62.300 -0.113 0.000 0.871 107 V CB 1.812 33.537 31.823 -0.163 0.000 0.988 107 V HN 0.380 nan 8.190 nan 0.000 0.432 108 E N 2.541 122.657 120.200 -0.140 0.000 2.384 108 E HA 0.385 4.724 4.350 -0.018 0.000 0.266 108 E C -0.991 175.448 176.600 -0.268 0.000 1.012 108 E CA 0.020 56.301 56.400 -0.198 0.000 0.901 108 E CB 1.280 30.938 29.700 -0.071 0.000 0.967 108 E HN 0.438 nan 8.360 nan 0.000 0.435 109 V N 3.362 123.048 119.914 -0.380 0.000 2.841 109 V HA 0.255 4.364 4.120 -0.018 0.000 0.310 109 V C -0.804 175.104 176.094 -0.309 0.000 1.090 109 V CA -0.998 61.114 62.300 -0.314 0.000 0.930 109 V CB 2.350 34.002 31.823 -0.285 0.000 1.014 109 V HN 0.615 nan 8.190 nan 0.000 0.425 110 D N 2.191 122.493 120.400 -0.162 0.000 2.375 110 D HA 0.600 5.230 4.640 -0.018 0.000 0.247 110 D C -0.930 175.306 176.300 -0.107 0.000 1.061 110 D CA -0.166 53.822 54.000 -0.021 0.000 0.834 110 D CB 2.613 43.472 40.800 0.097 0.000 1.247 110 D HN 0.265 nan 8.370 nan 0.000 0.489 111 V N 2.259 122.124 119.914 -0.082 0.000 2.409 111 V HA 0.426 4.536 4.120 -0.018 0.000 0.291 111 V C -0.014 175.971 176.094 -0.181 0.000 1.020 111 V CA -0.733 61.465 62.300 -0.169 0.000 0.848 111 V CB 1.894 33.621 31.823 -0.160 0.000 0.990 111 V HN 0.276 nan 8.190 nan 0.000 0.430 112 V N 6.993 126.640 119.914 -0.445 0.000 2.487 112 V HA 0.475 4.584 4.120 -0.018 0.000 0.298 112 V C -2.437 173.404 176.094 -0.422 0.000 1.028 112 V CA -1.993 59.956 62.300 -0.585 0.000 0.860 112 V CB 2.406 33.407 31.823 -1.370 0.000 0.991 112 V HN 0.717 nan 8.190 nan 0.000 0.427 113 P HA 0.363 nan 4.420 nan 0.000 0.282 113 P C -0.661 176.626 177.300 -0.022 0.000 1.262 113 P CA -0.032 63.062 63.100 -0.011 0.000 0.773 113 P CB 0.998 32.674 31.700 -0.040 0.000 0.879 114 C N 3.011 122.374 119.300 0.105 0.000 3.241 114 C HA 0.550 4.999 4.460 -0.018 0.000 0.312 114 C C -0.546 174.528 174.990 0.141 0.000 1.350 114 C CA -1.191 57.886 59.018 0.097 0.000 1.415 114 C CB 0.300 28.211 27.740 0.284 0.000 1.770 114 C HN 0.502 nan 8.230 nan 0.000 0.466 115 Y N 1.210 121.640 120.300 0.216 0.000 2.497 115 Y HA 0.249 4.788 4.550 -0.018 0.000 0.334 115 Y C 1.184 177.167 175.900 0.138 0.000 1.199 115 Y CA 0.284 58.499 58.100 0.192 0.000 1.425 115 Y CB 0.697 39.253 38.460 0.160 0.000 1.291 115 Y HN 0.668 nan 8.280 nan 0.000 0.562 116 K N 5.234 125.812 120.400 0.297 0.000 2.183 116 K HA 0.284 4.593 4.320 -0.018 0.000 0.272 116 K C -1.529 175.153 176.600 0.136 0.000 1.113 116 K CA -0.127 56.246 56.287 0.143 0.000 0.949 116 K CB -0.303 32.254 32.500 0.095 0.000 1.365 116 K HN 0.644 nan 8.250 nan 0.000 0.420 117 L N 5.152 126.459 121.223 0.141 0.000 2.272 117 L HA 0.294 4.624 4.340 -0.018 0.000 0.289 117 L C 0.103 177.102 176.870 0.215 0.000 1.032 117 L CA -0.913 54.049 54.840 0.203 0.000 0.810 117 L CB 1.262 43.534 42.059 0.355 0.000 1.205 117 L HN 0.232 nan 8.230 nan 0.000 0.422 118 K N 4.577 125.067 120.400 0.149 0.000 2.278 118 K HA 0.278 4.588 4.320 -0.018 0.000 0.289 118 K C -0.261 176.450 176.600 0.185 0.000 1.080 118 K CA -0.059 56.310 56.287 0.137 0.000 0.934 118 K CB 0.149 32.693 32.500 0.074 0.000 1.093 118 K HN 0.588 nan 8.250 nan 0.000 0.459 119 E N 0.389 120.770 120.200 0.301 0.000 8.078 119 E HA -0.181 4.159 4.350 -0.018 0.000 0.466 119 E C -2.321 174.342 176.600 0.105 0.000 0.790 119 E CA -0.087 56.455 56.400 0.237 0.000 1.391 119 E CB -0.874 28.879 29.700 0.087 0.000 0.986 119 E HN 0.333 nan 8.360 nan 0.000 0.262 120 P HA -0.092 nan 4.420 nan 0.000 0.251 120 P C -0.292 176.838 177.300 -0.284 0.000 1.289 120 P CA 0.421 63.030 63.100 -0.818 0.000 0.676 120 P CB 0.146 31.104 31.700 -1.236 0.000 1.294 121 K N -0.596 119.662 120.400 -0.236 0.000 2.975 121 K HA -0.194 4.115 4.320 -0.018 0.000 0.257 121 K C -0.465 176.088 176.600 -0.079 0.000 1.005 121 K CA 0.717 56.933 56.287 -0.118 0.000 0.738 121 K CB -2.077 30.376 32.500 -0.079 0.000 1.236 121 K HN 0.416 nan 8.250 nan 0.000 0.483 122 N N 0.179 118.831 118.700 -0.080 0.000 2.969 122 N HA 0.276 5.006 4.740 -0.018 0.000 0.230 122 N C -1.619 173.903 175.510 0.020 0.000 1.397 122 N CA -0.458 52.577 53.050 -0.025 0.000 0.762 122 N CB 0.574 39.053 38.487 -0.014 0.000 1.495 122 N HN 0.192 nan 8.380 nan 0.000 0.583 123 I N -0.962 119.622 120.570 0.024 0.000 2.534 123 I HA 0.477 4.636 4.170 -0.018 0.000 0.286 123 I C 0.652 176.813 176.117 0.074 0.000 1.094 123 I CA -0.658 60.678 61.300 0.059 0.000 1.055 123 I CB 2.319 40.326 38.000 0.013 0.000 1.225 123 I HN -0.022 nan 8.210 nan 0.000 0.435 124 K N 2.428 122.900 120.400 0.119 0.000 2.190 124 K HA 0.254 4.563 4.320 -0.018 0.000 0.202 124 K C 0.870 177.532 176.600 0.104 0.000 1.045 124 K CA 0.975 57.333 56.287 0.117 0.000 0.976 124 K CB 0.333 32.932 32.500 0.164 0.000 0.849 124 K HN 0.854 nan 8.250 nan 0.000 0.468 125 S N -1.460 114.307 115.700 0.112 0.000 2.903 125 S HA 0.509 4.969 4.470 -0.018 0.000 0.314 125 S C 0.886 175.533 174.600 0.077 0.000 1.177 125 S CA -0.242 58.011 58.200 0.090 0.000 0.859 125 S CB 0.999 64.260 63.200 0.100 0.000 1.265 125 S HN 0.021 nan 8.310 nan 0.000 0.584 126 A N 0.749 123.607 122.820 0.063 0.000 1.908 126 A HA 0.031 4.340 4.320 -0.018 0.000 0.218 126 A C 2.193 179.808 177.584 0.052 0.000 1.181 126 A CA 2.143 54.209 52.037 0.048 0.000 0.627 126 A CB -1.615 17.416 19.000 0.051 0.000 0.818 126 A HN 0.942 nan 8.150 nan 0.000 0.445 127 V N 0.822 120.799 119.914 0.105 0.000 2.278 127 V HA -0.299 3.811 4.120 -0.018 0.000 0.251 127 V C 1.975 178.189 176.094 0.201 0.000 1.062 127 V CA 2.454 64.873 62.300 0.199 0.000 1.038 127 V CB -0.721 31.195 31.823 0.156 0.000 0.646 127 V HN 0.549 nan 8.190 nan 0.000 0.447 128 D N -1.015 119.484 120.400 0.165 0.000 2.347 128 D HA -0.049 4.580 4.640 -0.018 0.000 0.215 128 D C 2.328 178.755 176.300 0.211 0.000 0.976 128 D CA 0.542 54.670 54.000 0.214 0.000 0.884 128 D CB -0.084 40.879 40.800 0.271 0.000 0.915 128 D HN 0.436 nan 8.370 nan 0.000 0.526 129 R N 0.045 120.569 120.500 0.040 0.000 2.093 129 R HA -0.002 4.327 4.340 -0.018 0.000 0.224 129 R C 2.150 178.219 176.300 -0.384 0.000 1.101 129 R CA 0.871 56.905 56.100 -0.110 0.000 0.979 129 R CB -0.196 29.893 30.300 -0.352 0.000 0.877 129 R HN 0.035 nan 8.270 nan 0.000 0.441 130 T N 1.544 115.806 114.554 -0.487 0.000 2.699 130 T HA -0.111 4.228 4.350 -0.018 0.000 0.268 130 T C -1.133 173.258 174.700 -0.516 0.000 1.036 130 T CA 1.451 63.175 62.100 -0.627 0.000 1.147 130 T CB -0.950 67.498 68.868 -0.700 0.000 0.862 130 T HN 0.204 nan 8.240 nan 0.000 0.446 131 P HA -0.020 nan 4.420 nan 0.000 0.216 131 P C 1.037 178.168 177.300 -0.282 0.000 1.153 131 P CA 0.998 63.855 63.100 -0.405 0.000 0.848 131 P CB -0.248 31.174 31.700 -0.462 0.000 0.787 132 F N -1.655 118.237 119.950 -0.096 0.000 2.234 132 F HA -0.144 4.372 4.527 -0.018 0.000 0.299 132 F C 2.475 178.343 175.800 0.114 0.000 1.087 132 F CA 1.285 59.289 58.000 0.006 0.000 1.340 132 F CB -1.179 37.815 39.000 -0.010 0.000 1.031 132 F HN 0.124 nan 8.300 nan 0.000 0.500 133 H N -2.126 117.008 119.070 0.108 0.000 2.293 133 H HA -0.231 4.315 4.556 -0.017 0.000 0.300 133 H C 2.143 177.614 175.328 0.237 0.000 1.082 133 H CA 1.515 57.582 56.048 0.032 0.000 1.308 133 H CB -0.258 29.212 29.762 -0.486 0.000 1.375 133 H HN 0.206 nan 8.280 nan 0.000 0.495 134 H N 1.267 120.442 119.070 0.176 0.000 2.290 134 H HA -0.142 4.403 4.556 -0.018 0.000 0.298 134 H C 2.347 177.775 175.328 0.167 0.000 1.087 134 H CA 2.113 58.249 56.048 0.146 0.000 1.291 134 H CB -0.063 29.719 29.762 0.032 0.000 1.369 134 H HN 0.165 nan 8.280 nan 0.000 0.492 135 K N -0.852 119.567 120.400 0.032 0.000 2.059 135 K HA -0.247 4.063 4.320 -0.018 0.000 0.212 135 K C 2.272 178.925 176.600 0.089 0.000 1.050 135 K CA 1.950 58.232 56.287 -0.009 0.000 0.927 135 K CB -0.644 31.899 32.500 0.072 0.000 0.714 135 K HN 0.447 nan 8.250 nan 0.000 0.447 136 W N 0.942 122.302 121.300 0.101 0.000 2.358 136 W HA -0.109 4.540 4.660 -0.018 0.000 0.303 136 W C 1.540 178.117 176.519 0.097 0.000 1.208 136 W CA 1.386 58.809 57.345 0.130 0.000 1.274 136 W CB -0.045 29.547 29.460 0.220 0.000 1.138 136 W HN 0.058 nan 8.180 nan 0.000 0.515 137 L N -0.034 121.388 121.223 0.332 0.000 2.270 137 L HA -0.018 4.312 4.340 -0.018 0.000 0.210 137 L C 1.155 178.021 176.870 -0.007 0.000 1.104 137 L CA 0.437 55.399 54.840 0.203 0.000 0.804 137 L CB -0.719 41.563 42.059 0.372 0.000 0.937 137 L HN -0.199 nan 8.230 nan 0.000 0.450 138 E N 0.410 120.542 120.200 -0.114 0.000 2.498 138 E HA 0.048 4.387 4.350 -0.018 0.000 0.252 138 E C 1.079 177.602 176.600 -0.129 0.000 1.025 138 E CA 0.679 56.973 56.400 -0.177 0.000 0.938 138 E CB 0.241 29.705 29.700 -0.394 0.000 0.947 138 E HN 0.355 nan 8.360 nan 0.000 0.478 139 G N 4.879 113.634 108.800 -0.076 0.000 2.245 139 G HA2 -0.379 3.570 3.960 -0.018 0.000 0.264 139 G HA3 -0.379 3.570 3.960 -0.018 0.000 0.264 139 G C 1.090 175.924 174.900 -0.111 0.000 0.985 139 G CA 0.598 45.648 45.100 -0.082 0.000 0.625 139 G HN 0.656 nan 8.290 nan 0.000 0.536 140 R N -0.756 119.648 120.500 -0.159 0.000 2.161 140 R HA 0.312 4.642 4.340 -0.018 0.000 0.213 140 R C 2.266 178.527 176.300 -0.065 0.000 1.055 140 R CA 1.127 57.122 56.100 -0.176 0.000 0.996 140 R CB -0.104 29.979 30.300 -0.362 0.000 0.901 140 R HN 0.449 nan 8.270 nan 0.000 0.456 141 I N 0.822 121.382 120.570 -0.017 0.000 3.728 141 I HA -0.006 4.153 4.170 -0.018 0.000 0.307 141 I C 0.074 176.206 176.117 0.026 0.000 1.276 141 I CA 0.330 61.653 61.300 0.038 0.000 1.285 141 I CB 0.155 38.212 38.000 0.095 0.000 1.038 141 I HN -0.160 nan 8.210 nan 0.000 0.445 142 K N 0.396 120.797 120.400 0.001 0.000 2.448 142 K HA 0.255 4.564 4.320 -0.018 0.000 0.278 142 K C 1.254 177.853 176.600 -0.002 0.000 1.009 142 K CA 0.924 57.211 56.287 -0.000 0.000 0.995 142 K CB 0.117 32.608 32.500 -0.014 0.000 0.917 142 K HN 0.366 nan 8.250 nan 0.000 0.481 143 G N 2.986 111.786 108.800 -0.000 0.000 2.347 143 G HA2 -0.327 3.623 3.960 -0.018 0.000 0.247 143 G HA3 -0.327 3.623 3.960 -0.018 0.000 0.247 143 G C 0.497 175.401 174.900 0.007 0.000 1.037 143 G CA 0.269 45.369 45.100 -0.001 0.000 0.622 143 G HN 0.637 nan 8.290 nan 0.000 0.521 144 K N 1.117 121.529 120.400 0.021 0.000 2.493 144 K HA 0.187 4.497 4.320 -0.018 0.000 0.207 144 K C 1.625 178.249 176.600 0.040 0.000 1.033 144 K CA 0.388 56.697 56.287 0.038 0.000 1.161 144 K CB 0.333 32.868 32.500 0.058 0.000 0.873 144 K HN 0.592 nan 8.250 nan 0.000 0.491 145 E N 0.855 121.066 120.200 0.018 0.000 2.072 145 E HA -0.158 4.182 4.350 -0.018 0.000 0.191 145 E C 1.056 177.647 176.600 -0.014 0.000 0.985 145 E CA 1.004 57.410 56.400 0.011 0.000 0.801 145 E CB -0.255 29.439 29.700 -0.011 0.000 0.750 145 E HN 0.218 nan 8.360 nan 0.000 0.452 146 N N 1.043 119.723 118.700 -0.034 0.000 2.396 146 N HA -0.081 4.648 4.740 -0.018 0.000 0.180 146 N C 1.600 177.084 175.510 -0.044 0.000 1.028 146 N CA 0.610 53.622 53.050 -0.063 0.000 0.893 146 N CB -0.010 38.431 38.487 -0.078 0.000 0.967 146 N HN 0.233 nan 8.380 nan 0.000 0.440 147 E N 0.787 120.993 120.200 0.011 0.000 2.077 147 E HA -0.083 4.256 4.350 -0.018 0.000 0.193 147 E C 2.111 178.769 176.600 0.096 0.000 0.989 147 E CA 0.602 57.045 56.400 0.072 0.000 0.800 147 E CB -0.393 29.373 29.700 0.110 0.000 0.746 147 E HN 0.137 nan 8.360 nan 0.000 0.452 148 V N 1.401 121.364 119.914 0.083 0.000 2.343 148 V HA -0.250 3.860 4.120 -0.018 0.000 0.247 148 V C 2.395 178.514 176.094 0.042 0.000 1.051 148 V CA 1.945 64.304 62.300 0.098 0.000 1.036 148 V CB -0.499 31.389 31.823 0.107 0.000 0.654 148 V HN 0.165 nan 8.190 nan 0.000 0.451 149 R N -0.466 120.021 120.500 -0.023 0.000 2.115 149 R HA -0.005 4.325 4.340 -0.018 0.000 0.230 149 R C 2.275 178.519 176.300 -0.094 0.000 1.111 149 R CA 1.033 57.085 56.100 -0.080 0.000 0.976 149 R CB -0.368 29.852 30.300 -0.133 0.000 0.870 149 R HN 0.413 nan 8.270 nan 0.000 0.445 150 L N 0.237 121.382 121.223 -0.131 0.000 2.017 150 L HA -0.208 4.121 4.340 -0.018 0.000 0.208 150 L C 2.302 179.066 176.870 -0.175 0.000 1.073 150 L CA 0.906 55.583 54.840 -0.271 0.000 0.745 150 L CB -0.419 41.326 42.059 -0.524 0.000 0.894 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 L N -0.057 121.194 121.223 0.048 0.000 2.046 151 L HA -0.204 4.126 4.340 -0.018 0.000 0.208 151 L C 2.481 179.443 176.870 0.153 0.000 1.077 151 L CA 1.803 56.813 54.840 0.284 0.000 0.747 151 L CB -0.507 41.750 42.059 0.329 0.000 0.896 151 L HN 0.083 nan 8.230 nan 0.000 0.432 152 K N -0.712 119.700 120.400 0.019 0.000 2.063 152 K HA -0.106 4.204 4.320 -0.018 0.000 0.208 152 K C 1.987 178.491 176.600 -0.161 0.000 1.048 152 K CA 1.263 57.429 56.287 -0.202 0.000 0.928 152 K CB -0.694 31.561 32.500 -0.408 0.000 0.713 152 K HN 0.558 nan 8.250 nan 0.000 0.442 153 G N 0.764 109.545 108.800 -0.032 0.000 2.402 153 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.216 153 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.216 153 G C 1.335 176.313 174.900 0.131 0.000 1.162 153 G CA 0.281 45.417 45.100 0.060 0.000 0.777 153 G HN 0.196 nan 8.290 nan 0.000 0.539 154 F N 1.267 121.189 119.950 -0.046 0.000 2.065 154 F HA -0.087 4.426 4.527 -0.023 0.000 0.298 154 F C 2.521 178.265 175.800 -0.093 0.000 1.112 154 F CA 1.510 59.353 58.000 -0.261 0.000 1.212 154 F CB -0.228 38.660 39.000 -0.186 0.000 0.975 154 F HN 0.046 nan 8.300 nan 0.000 0.476 155 L N -0.030 121.270 121.223 0.129 0.000 2.046 155 L HA -0.236 4.094 4.340 -0.018 0.000 0.208 155 L C 2.590 179.487 176.870 0.046 0.000 1.077 155 L CA 1.639 56.504 54.840 0.042 0.000 0.747 155 L CB -0.786 41.297 42.059 0.039 0.000 0.896 155 L HN 0.089 nan 8.230 nan 0.000 0.432 156 K N 0.365 120.802 120.400 0.062 0.000 2.057 156 K HA -0.187 4.123 4.320 -0.018 0.000 0.207 156 K C 2.105 178.712 176.600 0.012 0.000 1.049 156 K CA 1.390 57.722 56.287 0.074 0.000 0.931 156 K CB -0.085 32.431 32.500 0.027 0.000 0.714 156 K HN 0.291 nan 8.250 nan 0.000 0.440 157 A N 1.240 124.033 122.820 -0.045 0.000 2.019 157 A HA -0.109 4.201 4.320 -0.018 0.000 0.219 157 A C 1.405 178.921 177.584 -0.113 0.000 1.164 157 A CA 1.339 53.331 52.037 -0.074 0.000 0.644 157 A CB -0.193 18.743 19.000 -0.107 0.000 0.805 157 A HN 0.357 nan 8.150 nan 0.000 0.449 158 N N -1.171 117.443 118.700 -0.143 0.000 2.214 158 N HA 0.188 4.917 4.740 -0.018 0.000 0.214 158 N C 0.916 176.398 175.510 -0.048 0.000 1.132 158 N CA 0.802 53.770 53.050 -0.135 0.000 0.856 158 N CB 0.728 39.076 38.487 -0.232 0.000 1.020 158 N HN 0.569 nan 8.380 nan 0.000 0.509 159 G N 1.948 110.741 108.800 -0.011 0.000 2.148 159 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.254 159 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.254 159 G C 0.505 175.430 174.900 0.043 0.000 0.981 159 G CA 0.474 45.583 45.100 0.014 0.000 0.670 159 G HN 0.508 nan 8.290 nan 0.000 0.528 160 I N -3.237 117.381 120.570 0.079 0.000 3.707 160 I HA 0.566 4.726 4.170 -0.018 0.000 0.330 160 I C 0.158 176.391 176.117 0.195 0.000 1.572 160 I CA -1.128 60.249 61.300 0.127 0.000 1.104 160 I CB 0.268 38.368 38.000 0.167 0.000 1.240 160 I HN 0.043 nan 8.210 nan 0.000 0.475 161 Y N 2.677 123.016 120.300 0.066 0.000 2.326 161 Y HA 0.714 5.253 4.550 -0.018 0.000 0.337 161 Y C 0.425 176.382 175.900 0.096 0.000 1.023 161 Y CA 0.093 58.248 58.100 0.092 0.000 1.143 161 Y CB 0.949 39.452 38.460 0.071 0.000 1.183 161 Y HN 0.415 nan 8.280 nan 0.000 0.485 162 G N 3.332 111.752 108.800 -0.633 0.000 2.841 162 G HA2 0.251 4.200 3.960 -0.018 0.000 0.684 162 G HA3 0.251 4.200 3.960 -0.018 0.000 0.684 162 G C -0.326 174.454 174.900 -0.201 0.000 1.273 162 G CA -0.359 44.475 45.100 -0.444 0.000 0.811 162 G HN 1.230 nan 8.290 nan 0.000 0.631 163 A N 1.244 123.973 122.820 -0.153 0.000 2.308 163 A HA 0.475 4.784 4.320 -0.018 0.000 0.217 163 A C 1.198 178.761 177.584 -0.036 0.000 1.216 163 A CA 1.276 53.261 52.037 -0.087 0.000 0.864 163 A CB -0.175 18.788 19.000 -0.062 0.000 0.902 163 A HN 1.173 nan 8.150 nan 0.000 0.499 164 E N -0.799 119.388 120.200 -0.022 0.000 2.408 164 E HA -0.072 4.268 4.350 -0.018 0.000 0.259 164 E C 0.243 176.866 176.600 0.039 0.000 1.110 164 E CA -0.324 56.098 56.400 0.037 0.000 0.929 164 E CB 0.286 30.009 29.700 0.038 0.000 0.971 164 E HN 0.373 nan 8.360 nan 0.000 0.438 165 Y N 1.394 121.691 120.300 -0.005 0.000 2.352 165 Y HA -0.134 4.406 4.550 -0.016 0.000 0.292 165 Y C 2.531 178.408 175.900 -0.039 0.000 1.136 165 Y CA 1.985 60.093 58.100 0.012 0.000 1.227 165 Y CB 0.082 38.584 38.460 0.071 0.000 0.991 165 Y HN 0.628 nan 8.280 nan 0.000 0.545 166 K N -0.782 119.565 120.400 -0.090 0.000 2.211 166 K HA -0.149 4.161 4.320 -0.018 0.000 0.204 166 K C 1.349 177.805 176.600 -0.239 0.000 1.047 166 K CA 1.654 57.684 56.287 -0.429 0.000 0.935 166 K CB -0.006 32.103 32.500 -0.651 0.000 0.728 166 K HN 0.272 nan 8.250 nan 0.000 0.452 167 V N -0.289 119.526 119.914 -0.165 0.000 3.013 167 V HA 0.064 4.173 4.120 -0.018 0.000 0.238 167 V C 0.358 176.369 176.094 -0.139 0.000 1.161 167 V CA -0.020 62.207 62.300 -0.121 0.000 1.170 167 V CB -0.104 31.675 31.823 -0.074 0.000 0.917 167 V HN 0.282 nan 8.190 nan 0.000 0.478 168 R N 0.623 121.012 120.500 -0.185 0.000 3.416 168 R HA -0.167 4.162 4.340 -0.018 0.000 0.263 168 R C 0.526 176.749 176.300 -0.128 0.000 1.053 168 R CA 0.515 56.490 56.100 -0.208 0.000 0.705 168 R CB -2.015 28.098 30.300 -0.311 0.000 1.124 168 R HN 0.630 nan 8.270 nan 0.000 0.444 169 G N -0.132 108.621 108.800 -0.078 0.000 3.099 169 G HA2 0.620 4.570 3.960 -0.018 0.000 0.151 169 G HA3 0.620 4.570 3.960 -0.018 0.000 0.151 169 G C -0.664 174.223 174.900 -0.022 0.000 1.265 169 G CA -0.690 44.427 45.100 0.030 0.000 0.981 169 G HN 0.053 nan 8.290 nan 0.000 0.601 170 F N 1.209 121.081 119.950 -0.131 0.000 2.408 170 F HA 0.478 4.995 4.527 -0.016 0.000 0.344 170 F C 1.178 176.840 175.800 -0.230 0.000 1.112 170 F CA -0.868 57.063 58.000 -0.115 0.000 1.096 170 F CB 1.768 40.742 39.000 -0.044 0.000 1.129 170 F HN 0.395 nan 8.300 nan 0.000 0.486 171 S N 1.190 116.889 115.700 -0.002 0.000 2.645 171 S HA 0.442 4.901 4.470 -0.018 0.000 0.266 171 S C 1.290 175.965 174.600 0.124 0.000 1.258 171 S CA -0.275 57.893 58.200 -0.053 0.000 0.990 171 S CB 1.225 64.441 63.200 0.026 0.000 0.967 171 S HN 0.797 nan 8.310 nan 0.000 0.556 172 G N -0.153 108.768 108.800 0.201 0.000 2.402 172 G HA2 -0.182 3.767 3.960 -0.018 0.000 0.216 172 G HA3 -0.182 3.767 3.960 -0.018 0.000 0.216 172 G C 1.166 176.259 174.900 0.323 0.000 1.162 172 G CA 0.772 46.104 45.100 0.386 0.000 0.777 172 G HN 0.798 nan 8.290 nan 0.000 0.539 173 Y N 0.977 121.352 120.300 0.125 0.000 2.181 173 Y HA -0.075 4.465 4.550 -0.017 0.000 0.288 173 Y C 2.425 178.358 175.900 0.055 0.000 1.146 173 Y CA 1.344 59.477 58.100 0.054 0.000 1.164 173 Y CB -0.403 38.009 38.460 -0.081 0.000 0.982 173 Y HN 0.143 nan 8.280 nan 0.000 0.515 174 L N -0.302 120.927 121.223 0.010 0.000 2.046 174 L HA -0.184 4.146 4.340 -0.018 0.000 0.208 174 L C 2.319 179.246 176.870 0.094 0.000 1.077 174 L CA 1.906 56.718 54.840 -0.046 0.000 0.747 174 L CB -1.335 40.743 42.059 0.031 0.000 0.896 174 L HN 0.366 nan 8.230 nan 0.000 0.432 175 C N -0.010 119.421 119.300 0.219 0.000 2.425 175 C HA -0.129 4.320 4.460 -0.018 0.000 0.277 175 C C 2.580 177.691 174.990 0.201 0.000 1.280 175 C CA 1.026 60.197 59.018 0.256 0.000 1.744 175 C CB -0.978 26.945 27.740 0.304 0.000 1.989 175 C HN 0.597 nan 8.230 nan 0.000 0.491 176 E N 0.530 120.826 120.200 0.161 0.000 2.107 176 E HA -0.091 4.249 4.350 -0.018 0.000 0.191 176 E C 2.145 178.824 176.600 0.131 0.000 0.982 176 E CA 0.784 57.282 56.400 0.163 0.000 0.809 176 E CB -0.210 29.615 29.700 0.207 0.000 0.756 176 E HN 0.630 nan 8.360 nan 0.000 0.459 177 L N 0.889 122.096 121.223 -0.026 0.000 2.012 177 L HA -0.232 4.098 4.340 -0.018 0.000 0.210 177 L C 2.560 179.500 176.870 0.117 0.000 1.073 177 L CA 1.098 55.914 54.840 -0.041 0.000 0.748 177 L CB -0.518 41.337 42.059 -0.340 0.000 0.891 177 L HN 0.186 nan 8.230 nan 0.000 0.431 178 L N -0.679 120.643 121.223 0.165 0.000 2.046 178 L HA -0.250 4.080 4.340 -0.018 0.000 0.208 178 L C 2.566 179.673 176.870 0.395 0.000 1.077 178 L CA 0.964 56.007 54.840 0.337 0.000 0.747 178 L CB -0.428 41.901 42.059 0.450 0.000 0.896 178 L HN 0.253 nan 8.230 nan 0.000 0.432 179 I N -0.714 120.035 120.570 0.299 0.000 2.315 179 I HA -0.203 3.956 4.170 -0.018 0.000 0.248 179 I C 2.552 178.805 176.117 0.227 0.000 1.117 179 I CA 1.220 62.677 61.300 0.262 0.000 1.404 179 I CB -0.900 37.224 38.000 0.207 0.000 1.071 179 I HN 0.053 nan 8.210 nan 0.000 0.419 180 V N 0.504 120.552 119.914 0.223 0.000 2.343 180 V HA -0.293 3.817 4.120 -0.018 0.000 0.247 180 V C 2.379 178.580 176.094 0.179 0.000 1.051 180 V CA 1.739 64.157 62.300 0.196 0.000 1.036 180 V CB -0.748 31.241 31.823 0.277 0.000 0.654 180 V HN 0.252 nan 8.190 nan 0.000 0.451 181 F N -0.356 119.610 119.950 0.027 0.000 2.146 181 F HA -0.176 4.339 4.527 -0.019 0.000 0.298 181 F C 2.037 177.700 175.800 -0.227 0.000 1.096 181 F CA 1.776 59.686 58.000 -0.150 0.000 1.275 181 F CB -0.082 38.730 39.000 -0.313 0.000 1.008 181 F HN 0.192 nan 8.300 nan 0.000 0.480 182 Y N -0.802 119.653 120.300 0.258 0.000 2.481 182 Y HA 0.329 4.871 4.550 -0.014 0.000 0.258 182 Y C 1.986 177.924 175.900 0.064 0.000 1.103 182 Y CA 0.332 58.517 58.100 0.141 0.000 1.287 182 Y CB 0.262 38.845 38.460 0.204 0.000 1.108 182 Y HN 0.169 nan 8.280 nan 0.000 0.529 183 G N 0.066 108.988 108.800 0.204 0.000 2.258 183 G HA2 -0.239 3.711 3.960 -0.018 0.000 0.233 183 G HA3 -0.239 3.711 3.960 -0.018 0.000 0.233 183 G C 0.295 175.270 174.900 0.125 0.000 1.006 183 G CA 0.264 45.437 45.100 0.122 0.000 0.620 183 G HN 0.670 nan 8.290 nan 0.000 0.511 184 S N -1.481 114.312 115.700 0.156 0.000 2.587 184 S HA 0.635 5.094 4.470 -0.018 0.000 0.269 184 S C 0.373 175.061 174.600 0.146 0.000 1.154 184 S CA 0.288 58.571 58.200 0.138 0.000 0.824 184 S CB 1.091 64.349 63.200 0.097 0.000 1.118 184 S HN 1.236 nan 8.310 nan 0.000 0.462 185 F N 1.197 121.155 119.950 0.014 0.000 2.069 185 F HA -0.063 4.451 4.527 -0.021 0.000 0.298 185 F C 1.864 177.596 175.800 -0.113 0.000 1.113 185 F CA 2.017 59.990 58.000 -0.046 0.000 1.214 185 F CB -0.235 38.727 39.000 -0.063 0.000 0.978 185 F HN 0.571 nan 8.300 nan 0.000 0.474 186 L N 0.998 122.148 121.223 -0.121 0.000 2.012 186 L HA -0.196 4.134 4.340 -0.018 0.000 0.210 186 L C 2.271 178.960 176.870 -0.300 0.000 1.073 186 L CA 1.906 56.604 54.840 -0.237 0.000 0.748 186 L CB -1.110 40.956 42.059 0.011 0.000 0.891 186 L HN 0.150 nan 8.230 nan 0.000 0.431 187 E N -0.836 119.263 120.200 -0.168 0.000 2.150 187 E HA -0.143 4.197 4.350 -0.018 0.000 0.193 187 E C 2.090 178.471 176.600 -0.365 0.000 0.985 187 E CA 1.518 57.820 56.400 -0.162 0.000 0.814 187 E CB -0.436 29.273 29.700 0.014 0.000 0.752 187 E HN 0.539 nan 8.360 nan 0.000 0.466 188 T N 1.142 115.485 114.554 -0.353 0.000 2.708 188 T HA -0.106 4.234 4.350 -0.018 0.000 0.266 188 T C 2.153 176.441 174.700 -0.688 0.000 1.037 188 T CA 1.310 63.109 62.100 -0.501 0.000 1.146 188 T CB -0.277 68.530 68.868 -0.102 0.000 0.865 188 T HN -0.025 nan 8.240 nan 0.000 0.435 189 V N 1.377 120.825 119.914 -0.777 0.000 2.343 189 V HA -0.191 3.919 4.120 -0.018 0.000 0.247 189 V C 2.456 178.164 176.094 -0.644 0.000 1.051 189 V CA 1.660 63.446 62.300 -0.857 0.000 1.036 189 V CB -0.488 30.642 31.823 -1.155 0.000 0.654 189 V HN 0.457 nan 8.190 nan 0.000 0.451 190 K N 0.026 120.131 120.400 -0.492 0.000 2.103 190 K HA -0.152 4.158 4.320 -0.018 0.000 0.207 190 K C 1.980 178.357 176.600 -0.370 0.000 1.048 190 K CA 1.562 57.637 56.287 -0.354 0.000 0.930 190 K CB -0.222 32.134 32.500 -0.239 0.000 0.716 190 K HN 0.458 nan 8.250 nan 0.000 0.444 191 N N 0.176 118.584 118.700 -0.487 0.000 2.376 191 N HA -0.026 4.704 4.740 -0.018 0.000 0.177 191 N C 1.551 176.716 175.510 -0.575 0.000 1.024 191 N CA 0.745 53.547 53.050 -0.413 0.000 0.893 191 N CB 0.187 38.385 38.487 -0.482 0.000 0.980 191 N HN 0.127 nan 8.380 nan 0.000 0.439 192 A N 1.562 123.778 122.820 -1.007 0.000 2.119 192 A HA -0.046 4.263 4.320 -0.018 0.000 0.217 192 A C 2.057 179.152 177.584 -0.815 0.000 1.153 192 A CA 0.557 51.602 52.037 -1.653 0.000 0.692 192 A CB -0.283 17.665 19.000 -1.753 0.000 0.799 192 A HN 0.205 nan 8.150 nan 0.000 0.458 193 R N -0.523 119.655 120.500 -0.537 0.000 2.211 193 R HA -0.104 4.225 4.340 -0.018 0.000 0.240 193 R C 1.326 177.543 176.300 -0.137 0.000 1.144 193 R CA 1.442 57.362 56.100 -0.299 0.000 0.992 193 R CB -0.178 29.974 30.300 -0.246 0.000 0.869 193 R HN 0.464 nan 8.270 nan 0.000 0.462 194 R N -1.101 119.348 120.500 -0.086 0.000 2.472 194 R HA 0.067 4.397 4.340 -0.018 0.000 0.279 194 R C -0.458 176.002 176.300 0.266 0.000 0.953 194 R CA -0.506 55.640 56.100 0.076 0.000 1.088 194 R CB 0.371 30.721 30.300 0.083 0.000 1.197 194 R HN 0.011 nan 8.270 nan 0.000 0.536 195 W N 2.255 123.618 121.300 0.105 0.000 2.170 195 W HA 0.072 4.725 4.660 -0.012 0.000 0.342 195 W C 1.200 177.804 176.519 0.140 0.000 1.294 195 W CA -0.285 57.168 57.345 0.181 0.000 1.246 195 W CB 0.276 29.886 29.460 0.251 0.000 1.156 195 W HN -0.042 nan 8.180 nan 0.000 0.572 196 T N -0.936 113.851 114.554 0.388 0.000 2.888 196 T HA 0.463 4.802 4.350 -0.018 0.000 0.288 196 T C 0.908 175.757 174.700 0.247 0.000 1.063 196 T CA -0.983 61.265 62.100 0.247 0.000 1.010 196 T CB 1.680 70.654 68.868 0.177 0.000 1.214 196 T HN 0.520 nan 8.240 nan 0.000 0.533 197 R N 0.100 120.701 120.500 0.168 0.000 2.339 197 R HA 0.157 4.487 4.340 -0.018 0.000 0.199 197 R C 1.231 177.639 176.300 0.181 0.000 1.018 197 R CA 0.369 56.565 56.100 0.159 0.000 1.036 197 R CB -0.213 30.145 30.300 0.097 0.000 0.899 197 R HN 0.515 nan 8.270 nan 0.000 0.473 198 R N 0.560 121.154 120.500 0.158 0.000 2.472 198 R HA 0.153 4.482 4.340 -0.018 0.000 0.279 198 R C -0.358 175.984 176.300 0.070 0.000 0.953 198 R CA -0.074 56.088 56.100 0.104 0.000 1.088 198 R CB 1.103 31.446 30.300 0.072 0.000 1.197 198 R HN 0.045 nan 8.270 nan 0.000 0.536 199 T N 1.467 116.092 114.554 0.119 0.000 2.870 199 T HA 0.164 4.504 4.350 -0.018 0.000 0.300 199 T C -0.075 174.458 174.700 -0.278 0.000 0.989 199 T CA 0.218 62.310 62.100 -0.013 0.000 1.139 199 T CB 1.707 70.616 68.868 0.069 0.000 0.920 199 T HN -0.190 nan 8.240 nan 0.000 0.537 200 V N 5.859 125.620 119.914 -0.256 0.000 2.378 200 V HA 0.406 4.516 4.120 -0.018 0.000 0.288 200 V C 0.017 175.904 176.094 -0.346 0.000 1.016 200 V CA -0.720 61.392 62.300 -0.313 0.000 0.840 200 V CB 1.188 32.884 31.823 -0.213 0.000 0.994 200 V HN 0.777 nan 8.190 nan 0.000 0.431 201 I N 4.213 124.481 120.570 -0.504 0.000 2.307 201 I HA 0.353 4.513 4.170 -0.018 0.000 0.289 201 I C -0.339 175.502 176.117 -0.460 0.000 1.021 201 I CA -0.122 60.825 61.300 -0.589 0.000 1.224 201 I CB 1.277 38.786 38.000 -0.817 0.000 1.376 201 I HN 0.491 nan 8.210 nan 0.000 0.470 202 D N 6.637 126.849 120.400 -0.313 0.000 2.477 202 D HA 0.191 4.821 4.640 -0.018 0.000 0.239 202 D C 0.860 177.144 176.300 -0.027 0.000 1.102 202 D CA -0.331 53.578 54.000 -0.151 0.000 0.901 202 D CB 1.557 42.309 40.800 -0.081 0.000 1.026 202 D HN 0.231 nan 8.370 nan 0.000 0.515 203 V N 3.368 123.230 119.914 -0.087 0.000 2.295 203 V HA -0.220 3.890 4.120 -0.018 0.000 0.246 203 V C 2.444 178.660 176.094 0.202 0.000 1.049 203 V CA 2.190 64.555 62.300 0.107 0.000 1.024 203 V CB -0.579 31.171 31.823 -0.121 0.000 0.648 203 V HN 0.628 nan 8.190 nan 0.000 0.447 204 A N -0.836 122.025 122.820 0.069 0.000 2.014 204 A HA -0.118 4.192 4.320 -0.018 0.000 0.218 204 A C 2.163 179.826 177.584 0.132 0.000 1.163 204 A CA 1.225 53.346 52.037 0.141 0.000 0.652 204 A CB -0.264 18.764 19.000 0.046 0.000 0.808 204 A HN 0.525 nan 8.150 nan 0.000 0.449 205 K N -1.176 119.282 120.400 0.098 0.000 2.404 205 K HA 0.189 4.499 4.320 -0.018 0.000 0.194 205 K C 0.903 177.566 176.600 0.104 0.000 1.023 205 K CA 0.451 56.787 56.287 0.080 0.000 1.094 205 K CB 0.071 32.597 32.500 0.043 0.000 0.841 205 K HN 0.571 nan 8.250 nan 0.000 0.523 206 G N 3.025 111.928 108.800 0.171 0.000 2.283 206 G HA2 -0.308 3.641 3.960 -0.018 0.000 0.280 206 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.280 206 G C -0.276 174.710 174.900 0.143 0.000 1.029 206 G CA 0.835 45.990 45.100 0.092 0.000 0.840 206 G HN 0.482 nan 8.290 nan 0.000 0.505 207 E N -0.917 119.477 120.200 0.324 0.000 2.266 207 E HA 0.660 5.000 4.350 -0.018 0.000 0.268 207 E C -0.737 176.007 176.600 0.242 0.000 0.879 207 E CA -0.958 55.575 56.400 0.222 0.000 0.762 207 E CB 2.297 32.053 29.700 0.093 0.000 1.199 207 E HN 0.171 nan 8.360 nan 0.000 0.422 208 V N 4.428 124.461 119.914 0.198 0.000 2.604 208 V HA 0.635 4.745 4.120 -0.018 0.000 0.305 208 V C -0.173 175.952 176.094 0.050 0.000 1.043 208 V CA -0.501 61.856 62.300 0.096 0.000 0.888 208 V CB 1.508 33.451 31.823 0.200 0.000 0.995 208 V HN 0.815 nan 8.190 nan 0.000 0.429 209 R N 3.262 123.756 120.500 -0.011 0.000 2.870 209 R HA 0.676 5.005 4.340 -0.018 0.000 0.262 209 R C -1.365 174.919 176.300 -0.027 0.000 1.112 209 R CA -1.197 54.897 56.100 -0.011 0.000 0.976 209 R CB 1.675 31.957 30.300 -0.030 0.000 1.261 209 R HN 0.331 nan 8.270 nan 0.000 0.453 210 K N -0.189 120.199 120.400 -0.020 0.000 2.138 210 K HA 0.530 4.840 4.320 -0.018 0.000 0.263 210 K C -0.499 176.074 176.600 -0.045 0.000 0.965 210 K CA -0.428 55.849 56.287 -0.016 0.000 0.868 210 K CB 2.006 34.511 32.500 0.007 0.000 1.083 210 K HN 0.790 nan 8.250 nan 0.000 0.443 211 G N 0.560 109.334 108.800 -0.043 0.000 3.058 211 G HA2 0.116 4.065 3.960 -0.018 0.000 0.282 211 G HA3 0.116 4.065 3.960 -0.018 0.000 0.282 211 G C -0.029 174.859 174.900 -0.019 0.000 1.248 211 G CA -0.243 44.820 45.100 -0.061 0.000 0.822 211 G HN 0.419 nan 8.290 nan 0.000 0.579 212 E N 0.118 120.308 120.200 -0.017 0.000 2.190 212 E HA 0.158 4.498 4.350 -0.018 0.000 0.191 212 E C 0.083 176.713 176.600 0.051 0.000 0.978 212 E CA 0.950 57.360 56.400 0.016 0.000 0.839 212 E CB 0.432 30.140 29.700 0.012 0.000 0.787 212 E HN 0.534 nan 8.360 nan 0.000 0.473 213 E N -1.236 119.009 120.200 0.075 0.000 2.449 213 E HA 0.282 4.621 4.350 -0.018 0.000 0.278 213 E C -1.078 175.610 176.600 0.146 0.000 0.992 213 E CA -0.865 55.607 56.400 0.120 0.000 0.807 213 E CB 0.653 30.432 29.700 0.132 0.000 1.350 213 E HN -0.117 nan 8.360 nan 0.000 0.462 214 F N 1.772 121.724 119.950 0.004 0.000 2.571 214 F HA 0.370 4.887 4.527 -0.017 0.000 0.384 214 F C -0.863 174.920 175.800 -0.028 0.000 1.058 214 F CA 0.277 58.243 58.000 -0.057 0.000 1.200 214 F CB 0.082 39.013 39.000 -0.114 0.000 1.077 214 F HN 0.370 nan 8.300 nan 0.000 0.558 215 F N 6.256 125.775 119.950 -0.717 0.000 2.585 215 F HA 0.507 5.023 4.527 -0.018 0.000 0.319 215 F C -1.651 173.739 175.800 -0.684 0.000 1.165 215 F CA -0.916 56.779 58.000 -0.509 0.000 0.949 215 F CB 1.295 40.117 39.000 -0.297 0.000 1.218 215 F HN 0.083 nan 8.300 nan 0.000 0.453 216 V N 6.675 126.295 119.914 -0.490 0.000 2.328 216 V HA 0.277 4.386 4.120 -0.018 0.000 0.278 216 V C -0.327 175.644 176.094 -0.205 0.000 1.021 216 V CA -0.822 61.234 62.300 -0.407 0.000 0.838 216 V CB 1.159 32.716 31.823 -0.444 0.000 0.999 216 V HN 0.502 nan 8.190 nan 0.000 0.447 217 V N 4.212 124.086 119.914 -0.066 0.000 2.439 217 V HA 0.100 4.209 4.120 -0.018 0.000 0.271 217 V C 0.649 176.683 176.094 -0.101 0.000 1.040 217 V CA -0.231 62.102 62.300 0.055 0.000 1.002 217 V CB 0.987 32.812 31.823 0.003 0.000 1.000 217 V HN 0.860 nan 8.190 nan 0.000 0.477 218 D N 8.765 129.131 120.400 -0.056 0.000 2.472 218 D HA 0.039 4.669 4.640 -0.018 0.000 0.248 218 D C -1.100 175.102 176.300 -0.164 0.000 1.174 218 D CA -1.603 52.354 54.000 -0.071 0.000 0.883 218 D CB 1.671 42.520 40.800 0.081 0.000 1.149 218 D HN 0.298 nan 8.370 nan 0.000 0.488 219 P HA -0.113 nan 4.420 nan 0.000 0.228 219 P C 1.213 178.312 177.300 -0.336 0.000 1.151 219 P CA 0.308 63.084 63.100 -0.540 0.000 0.770 219 P CB 0.547 31.373 31.700 -1.457 0.000 0.786 220 V N -0.652 119.159 119.914 -0.173 0.000 3.590 220 V HA 0.143 4.253 4.120 -0.018 0.000 0.265 220 V C 0.213 176.276 176.094 -0.051 0.000 1.239 220 V CA 0.803 63.077 62.300 -0.042 0.000 1.117 220 V CB -0.236 31.670 31.823 0.139 0.000 0.818 220 V HN 0.064 nan 8.190 nan 0.000 0.451 221 D N -0.630 119.755 120.400 -0.025 0.000 2.300 221 D HA 0.048 4.678 4.640 -0.018 0.000 0.218 221 D C 1.019 177.328 176.300 0.015 0.000 1.326 221 D CA -0.003 53.990 54.000 -0.011 0.000 0.942 221 D CB 0.999 41.808 40.800 0.014 0.000 1.495 221 D HN 0.446 nan 8.370 nan 0.000 0.545 222 E N 2.159 122.359 120.200 -0.000 0.000 2.265 222 E HA -0.172 4.168 4.350 -0.018 0.000 0.196 222 E C 0.793 177.435 176.600 0.071 0.000 0.996 222 E CA 0.527 56.934 56.400 0.012 0.000 0.832 222 E CB 0.169 29.852 29.700 -0.028 0.000 0.756 222 E HN 0.110 nan 8.360 nan 0.000 0.491 223 K N 0.891 121.337 120.400 0.077 0.000 2.432 223 K HA 0.012 4.321 4.320 -0.018 0.000 0.196 223 K C 0.788 177.528 176.600 0.234 0.000 1.038 223 K CA 0.332 56.701 56.287 0.137 0.000 0.986 223 K CB -0.123 32.421 32.500 0.074 0.000 0.782 223 K HN 0.015 nan 8.250 nan 0.000 0.485 224 R N 2.306 122.900 120.500 0.157 0.000 2.221 224 R HA 0.089 4.419 4.340 -0.018 0.000 0.327 224 R C -0.619 175.606 176.300 -0.125 0.000 1.033 224 R CA -0.271 55.855 56.100 0.044 0.000 0.887 224 R CB 0.145 30.476 30.300 0.052 0.000 1.057 224 R HN -0.176 nan 8.270 nan 0.000 0.455 225 N N 4.271 122.664 118.700 -0.512 0.000 2.439 225 N HA 0.040 4.769 4.740 -0.018 0.000 0.243 225 N C 0.361 175.594 175.510 -0.461 0.000 1.088 225 N CA -0.189 52.248 53.050 -1.020 0.000 0.940 225 N CB 0.962 38.506 38.487 -1.571 0.000 1.180 225 N HN 0.480 nan 8.380 nan 0.000 0.505 226 V N 2.803 122.525 119.914 -0.320 0.000 2.568 226 V HA -0.188 3.922 4.120 -0.018 0.000 0.253 226 V C 1.726 177.704 176.094 -0.194 0.000 1.072 226 V CA 2.101 64.296 62.300 -0.174 0.000 1.084 226 V CB -0.865 30.853 31.823 -0.174 0.000 0.676 226 V HN 0.771 nan 8.190 nan 0.000 0.469 227 A N -0.601 122.051 122.820 -0.280 0.000 2.462 227 A HA 0.597 4.906 4.320 -0.018 0.000 0.261 227 A C 2.053 179.516 177.584 -0.201 0.000 1.323 227 A CA 0.654 52.559 52.037 -0.220 0.000 0.913 227 A CB -0.323 18.605 19.000 -0.121 0.000 1.028 227 A HN 0.442 nan 8.150 nan 0.000 0.511 228 A N 0.790 123.480 122.820 -0.217 0.000 1.978 228 A HA -0.185 4.124 4.320 -0.018 0.000 0.220 228 A C 1.595 179.118 177.584 -0.101 0.000 1.170 228 A CA 1.880 53.814 52.037 -0.171 0.000 0.636 228 A CB -0.336 18.577 19.000 -0.145 0.000 0.810 228 A HN 0.510 nan 8.150 nan 0.000 0.448 229 N N -0.999 117.642 118.700 -0.098 0.000 2.336 229 N HA 0.132 4.861 4.740 -0.018 0.000 0.189 229 N C -0.052 175.379 175.510 -0.132 0.000 1.113 229 N CA -0.153 52.852 53.050 -0.075 0.000 0.858 229 N CB -0.113 38.348 38.487 -0.045 0.000 0.970 229 N HN 0.415 nan 8.380 nan 0.000 0.471 230 L N 1.905 123.020 121.223 -0.179 0.000 2.433 230 L HA 0.157 4.486 4.340 -0.018 0.000 0.275 230 L C 0.509 177.276 176.870 -0.172 0.000 1.128 230 L CA -0.429 54.264 54.840 -0.245 0.000 0.875 230 L CB -0.021 41.783 42.059 -0.425 0.000 1.171 230 L HN 0.118 nan 8.230 nan 0.000 0.463 231 S N 4.305 119.918 115.700 -0.146 0.000 2.593 231 S HA 0.126 4.586 4.470 -0.018 0.000 0.269 231 S C 1.118 175.667 174.600 -0.085 0.000 1.334 231 S CA -0.449 57.690 58.200 -0.101 0.000 1.015 231 S CB 0.819 63.961 63.200 -0.096 0.000 0.912 231 S HN 0.761 nan 8.310 nan 0.000 0.541 232 L N 0.949 122.141 121.223 -0.051 0.000 2.043 232 L HA -0.111 4.218 4.340 -0.018 0.000 0.212 232 L C 1.613 178.468 176.870 -0.024 0.000 1.075 232 L CA 2.096 56.915 54.840 -0.035 0.000 0.752 232 L CB -1.200 40.855 42.059 -0.007 0.000 0.891 232 L HN 0.761 nan 8.230 nan 0.000 0.432 233 D N -0.789 119.600 120.400 -0.020 0.000 2.183 233 D HA -0.114 4.516 4.640 -0.018 0.000 0.203 233 D C 1.853 178.163 176.300 0.018 0.000 0.969 233 D CA 0.820 54.816 54.000 -0.006 0.000 0.842 233 D CB -0.241 40.548 40.800 -0.018 0.000 0.957 233 D HN 0.411 nan 8.370 nan 0.000 0.484 234 N N 0.500 119.207 118.700 0.013 0.000 2.270 234 N HA -0.075 4.655 4.740 -0.018 0.000 0.181 234 N C 1.858 177.466 175.510 0.163 0.000 1.016 234 N CA 0.146 53.243 53.050 0.079 0.000 0.870 234 N CB -0.188 38.335 38.487 0.060 0.000 0.979 234 N HN 0.182 nan 8.380 nan 0.000 0.431 235 L N 1.223 122.476 121.223 0.050 0.000 2.017 235 L HA -0.021 4.308 4.340 -0.018 0.000 0.208 235 L C 2.093 179.065 176.870 0.169 0.000 1.073 235 L CA 1.651 56.527 54.840 0.060 0.000 0.745 235 L CB -0.935 40.996 42.059 -0.213 0.000 0.894 235 L HN 0.101 nan 8.230 nan 0.000 0.432 236 A N -0.241 122.636 122.820 0.095 0.000 1.883 236 A HA -0.258 4.051 4.320 -0.018 0.000 0.217 236 A C 2.446 180.113 177.584 0.138 0.000 1.186 236 A CA 2.112 54.209 52.037 0.100 0.000 0.624 236 A CB -0.632 18.399 19.000 0.051 0.000 0.822 236 A HN 0.543 nan 8.150 nan 0.000 0.444 237 R N -2.264 118.322 120.500 0.143 0.000 2.092 237 R HA -0.064 4.265 4.340 -0.018 0.000 0.231 237 R C 1.975 178.414 176.300 0.231 0.000 1.119 237 R CA 1.437 57.626 56.100 0.149 0.000 0.970 237 R CB -0.402 29.964 30.300 0.111 0.000 0.864 237 R HN 0.598 nan 8.270 nan 0.000 0.440 238 F N 0.836 120.873 119.950 0.146 0.000 2.146 238 F HA -0.133 4.387 4.527 -0.013 0.000 0.298 238 F C 1.932 177.787 175.800 0.091 0.000 1.096 238 F CA 1.013 59.101 58.000 0.147 0.000 1.275 238 F CB -0.250 38.905 39.000 0.258 0.000 1.008 238 F HN -0.290 nan 8.300 nan 0.000 0.480 239 V N -0.075 119.853 119.914 0.024 0.000 2.343 239 V HA -0.337 3.773 4.120 -0.018 0.000 0.247 239 V C 2.356 178.372 176.094 -0.131 0.000 1.051 239 V CA 2.439 64.658 62.300 -0.136 0.000 1.036 239 V CB -1.003 30.852 31.823 0.054 0.000 0.654 239 V HN 0.502 nan 8.190 nan 0.000 0.451 240 H N -0.395 118.628 119.070 -0.077 0.000 2.357 240 H HA -0.071 4.476 4.556 -0.015 0.000 0.301 240 H C 2.085 177.389 175.328 -0.039 0.000 1.082 240 H CA 1.691 57.712 56.048 -0.045 0.000 1.342 240 H CB -0.128 29.634 29.762 0.000 0.000 1.389 240 H HN 0.314 nan 8.280 nan 0.000 0.511 241 L N -0.771 120.477 121.223 0.042 0.000 2.079 241 L HA -0.245 4.084 4.340 -0.018 0.000 0.210 241 L C 2.592 179.446 176.870 -0.027 0.000 1.081 241 L CA 1.134 56.023 54.840 0.081 0.000 0.752 241 L CB -0.404 41.724 42.059 0.115 0.000 0.896 241 L HN 0.487 nan 8.230 nan 0.000 0.433 242 C N -0.499 118.620 119.300 -0.301 0.000 2.429 242 C HA -0.131 4.318 4.460 -0.018 0.000 0.277 242 C C 2.888 177.699 174.990 -0.298 0.000 1.262 242 C CA 0.606 59.358 59.018 -0.443 0.000 1.733 242 C CB -0.957 26.315 27.740 -0.779 0.000 2.010 242 C HN 0.445 nan 8.230 nan 0.000 0.483 243 R N 0.730 121.057 120.500 -0.287 0.000 2.075 243 R HA -0.109 4.221 4.340 -0.018 0.000 0.232 243 R C 2.125 178.292 176.300 -0.221 0.000 1.126 243 R CA 1.305 57.255 56.100 -0.250 0.000 0.963 243 R CB -0.308 29.839 30.300 -0.254 0.000 0.858 243 R HN 0.655 nan 8.270 nan 0.000 0.435 244 E N -0.001 120.064 120.200 -0.225 0.000 2.072 244 E HA -0.194 4.145 4.350 -0.018 0.000 0.191 244 E C 1.719 178.261 176.600 -0.096 0.000 0.985 244 E CA 1.004 57.347 56.400 -0.095 0.000 0.801 244 E CB -0.156 29.585 29.700 0.069 0.000 0.750 244 E HN 0.200 nan 8.360 nan 0.000 0.452 245 F N 1.347 121.035 119.950 -0.436 0.000 2.095 245 F HA -0.239 4.289 4.527 0.003 0.000 0.298 245 F C 2.175 177.744 175.800 -0.385 0.000 1.104 245 F CA 1.358 58.899 58.000 -0.765 0.000 1.232 245 F CB -0.005 38.527 39.000 -0.780 0.000 0.987 245 F HN -0.038 nan 8.300 nan 0.000 0.475 246 M N -0.084 119.351 119.600 -0.275 0.000 2.296 246 M HA -0.145 4.324 4.480 -0.018 0.000 0.265 246 M C 2.095 178.242 176.300 -0.256 0.000 1.064 246 M CA 1.258 56.394 55.300 -0.274 0.000 1.109 246 M CB -1.288 31.204 32.600 -0.179 0.000 1.396 246 M HN 0.289 nan 8.290 nan 0.000 0.430 247 E N -0.243 119.832 120.200 -0.208 0.000 2.158 247 E HA 0.076 4.415 4.350 -0.018 0.000 0.191 247 E C -0.083 176.433 176.600 -0.139 0.000 0.982 247 E CA 0.606 56.919 56.400 -0.145 0.000 0.823 247 E CB 0.372 30.009 29.700 -0.104 0.000 0.766 247 E HN 0.329 nan 8.360 nan 0.000 0.468 248 A N 1.887 124.605 122.820 -0.171 0.000 2.969 248 A HA 0.336 4.646 4.320 -0.018 0.000 0.303 248 A C -2.759 174.713 177.584 -0.186 0.000 1.198 248 A CA -1.114 50.850 52.037 -0.121 0.000 0.819 248 A CB 0.487 19.479 19.000 -0.013 0.000 1.385 248 A HN -0.104 nan 8.150 nan 0.000 0.479 249 P HA 0.455 nan 4.420 nan 0.000 0.271 249 P C 0.001 177.235 177.300 -0.110 0.000 1.218 249 P CA 0.168 62.828 63.100 -0.734 0.000 0.780 249 P CB 1.362 32.538 31.700 -0.874 0.000 0.901 250 S N 1.123 116.963 115.700 0.232 0.000 2.552 250 S HA 0.246 4.706 4.470 -0.018 0.000 0.272 250 S C 0.291 175.264 174.600 0.622 0.000 1.150 250 S CA -0.537 57.907 58.200 0.407 0.000 0.849 250 S CB 0.618 64.057 63.200 0.398 0.000 1.113 250 S HN 0.217 nan 8.310 nan 0.000 0.458 251 L N 4.269 125.736 121.223 0.405 0.000 2.191 251 L HA 0.219 4.548 4.340 -0.018 0.000 0.212 251 L C 2.320 179.433 176.870 0.406 0.000 1.103 251 L CA 2.610 57.696 54.840 0.410 0.000 0.769 251 L CB -0.991 41.188 42.059 0.201 0.000 0.908 251 L HN 0.945 nan 8.230 nan 0.000 0.438 252 G N -1.096 107.859 108.800 0.258 0.000 2.475 252 G HA2 -0.333 3.617 3.960 -0.018 0.000 0.220 252 G HA3 -0.333 3.617 3.960 -0.018 0.000 0.220 252 G C 1.358 176.243 174.900 -0.024 0.000 1.125 252 G CA 0.959 46.093 45.100 0.057 0.000 0.755 252 G HN 0.439 nan 8.290 nan 0.000 0.565 253 F N -0.626 119.373 119.950 0.082 0.000 2.604 253 F HA 0.240 4.748 4.527 -0.031 0.000 0.298 253 F C 1.454 176.975 175.800 -0.465 0.000 1.131 253 F CA 0.324 58.201 58.000 -0.205 0.000 1.457 253 F CB -0.003 38.923 39.000 -0.125 0.000 1.095 253 F HN 0.089 nan 8.300 nan 0.000 0.574 254 F N -0.287 119.753 119.950 0.149 0.000 2.678 254 F HA 0.229 4.743 4.527 -0.022 0.000 0.305 254 F C 0.397 176.200 175.800 0.005 0.000 1.090 254 F CA -0.234 57.799 58.000 0.055 0.000 1.272 254 F CB -0.120 38.913 39.000 0.054 0.000 1.060 254 F HN -0.367 nan 8.300 nan 0.000 0.576 255 K N 2.273 122.742 120.400 0.115 0.000 2.274 255 K HA 0.332 4.642 4.320 -0.018 0.000 0.262 255 K C -2.551 174.044 176.600 -0.008 0.000 0.961 255 K CA -2.052 54.270 56.287 0.058 0.000 0.833 255 K CB 1.183 33.715 32.500 0.053 0.000 1.102 255 K HN -0.225 nan 8.250 nan 0.000 0.436 256 P HA -0.000 nan 4.420 nan 0.000 0.268 256 P C -0.888 176.398 177.300 -0.024 0.000 1.205 256 P CA -0.138 62.951 63.100 -0.018 0.000 0.771 256 P CB 0.626 32.332 31.700 0.010 0.000 0.858 257 K N 2.155 122.523 120.400 -0.054 0.000 2.447 257 K HA -0.004 4.306 4.320 -0.018 0.000 0.281 257 K C 0.710 177.313 176.600 0.004 0.000 1.031 257 K CA -0.057 56.188 56.287 -0.071 0.000 1.019 257 K CB -0.095 32.346 32.500 -0.099 0.000 0.918 257 K HN 0.645 nan 8.250 nan 0.000 0.476 258 H N 4.574 123.624 119.070 -0.033 0.000 2.819 258 H HA 0.188 4.735 4.556 -0.015 0.000 0.303 258 H C -2.288 173.022 175.328 -0.029 0.000 1.058 258 H CA -2.421 53.613 56.048 -0.024 0.000 1.471 258 H CB 0.001 29.752 29.762 -0.018 0.000 1.480 258 H HN 0.342 nan 8.280 nan 0.000 0.517 259 P HA -0.093 nan 4.420 nan 0.000 0.271 259 P C 1.004 178.409 177.300 0.175 0.000 1.233 259 P CA -0.627 62.553 63.100 0.134 0.000 0.789 259 P CB 1.131 32.869 31.700 0.064 0.000 0.951 260 L N 0.925 122.184 121.223 0.060 0.000 2.131 260 L HA -0.149 4.181 4.340 -0.018 0.000 0.210 260 L C 1.215 178.114 176.870 0.048 0.000 1.092 260 L CA 1.597 56.460 54.840 0.039 0.000 0.759 260 L CB -1.526 40.524 42.059 -0.015 0.000 0.903 260 L HN 0.783 nan 8.230 nan 0.000 0.435 261 E N -0.502 119.714 120.200 0.027 0.000 2.183 261 E HA -0.305 4.034 4.350 -0.018 0.000 0.196 261 E C 0.029 176.622 176.600 -0.012 0.000 1.364 261 E CA 0.200 56.601 56.400 0.002 0.000 0.700 261 E CB -2.181 27.515 29.700 -0.006 0.000 1.106 261 E HN 0.500 nan 8.360 nan 0.000 0.347 262 I N 1.256 121.807 120.570 -0.033 0.000 2.764 262 I HA 0.082 4.241 4.170 -0.018 0.000 0.294 262 I C 1.060 177.142 176.117 -0.058 0.000 1.045 262 I CA -0.392 60.877 61.300 -0.051 0.000 1.340 262 I CB 0.733 38.685 38.000 -0.080 0.000 1.436 262 I HN 0.262 nan 8.210 nan 0.000 0.567 263 E N 6.176 126.343 120.200 -0.056 0.000 2.266 263 E HA 0.197 4.537 4.350 -0.018 0.000 0.277 263 E C -1.963 174.592 176.600 -0.075 0.000 1.018 263 E CA -1.540 54.833 56.400 -0.045 0.000 0.840 263 E CB 0.307 29.992 29.700 -0.025 0.000 1.082 263 E HN 0.334 nan 8.360 nan 0.000 0.395 264 P HA -0.273 nan 4.420 nan 0.000 0.217 264 P C 1.243 178.515 177.300 -0.045 0.000 1.151 264 P CA 1.366 64.440 63.100 -0.045 0.000 0.849 264 P CB 0.264 32.022 31.700 0.097 0.000 0.787 265 E N 0.157 120.353 120.200 -0.006 0.000 2.085 265 E HA -0.212 4.127 4.350 -0.018 0.000 0.194 265 E C 2.229 178.810 176.600 -0.032 0.000 0.994 265 E CA 1.407 57.811 56.400 0.006 0.000 0.801 265 E CB -0.700 29.008 29.700 0.012 0.000 0.743 265 E HN 0.011 nan 8.360 nan 0.000 0.453 266 R N -0.531 119.932 120.500 -0.063 0.000 2.092 266 R HA -0.091 4.238 4.340 -0.018 0.000 0.231 266 R C 2.211 178.436 176.300 -0.124 0.000 1.119 266 R CA 1.189 57.245 56.100 -0.074 0.000 0.970 266 R CB -0.312 29.947 30.300 -0.068 0.000 0.864 266 R HN 0.301 nan 8.270 nan 0.000 0.440 267 L N 1.294 122.377 121.223 -0.233 0.000 2.093 267 L HA -0.127 4.203 4.340 -0.018 0.000 0.208 267 L C 2.456 179.130 176.870 -0.327 0.000 1.085 267 L CA 1.619 56.214 54.840 -0.407 0.000 0.755 267 L CB -0.643 40.926 42.059 -0.816 0.000 0.904 267 L HN 0.081 nan 8.230 nan 0.000 0.435 268 R N 0.021 120.421 120.500 -0.165 0.000 2.083 268 R HA -0.237 4.093 4.340 -0.018 0.000 0.237 268 R C 2.355 178.700 176.300 0.075 0.000 1.137 268 R CA 2.010 58.188 56.100 0.130 0.000 0.951 268 R CB -0.243 30.170 30.300 0.188 0.000 0.851 268 R HN 0.390 nan 8.270 nan 0.000 0.434 269 K N 0.195 120.606 120.400 0.018 0.000 2.097 269 K HA -0.084 4.225 4.320 -0.018 0.000 0.205 269 K C 2.184 178.789 176.600 0.007 0.000 1.050 269 K CA 1.196 57.493 56.287 0.016 0.000 0.938 269 K CB -0.093 32.408 32.500 0.001 0.000 0.718 269 K HN 0.162 nan 8.250 nan 0.000 0.442 270 I N 0.340 120.898 120.570 -0.020 0.000 2.202 270 I HA -0.264 3.895 4.170 -0.018 0.000 0.242 270 I C 2.077 178.201 176.117 0.012 0.000 1.091 270 I CA 0.886 62.175 61.300 -0.019 0.000 1.368 270 I CB -0.093 37.875 38.000 -0.054 0.000 1.058 270 I HN -0.013 nan 8.210 nan 0.000 0.410 271 V N 0.773 120.707 119.914 0.033 0.000 2.407 271 V HA -0.317 3.793 4.120 -0.018 0.000 0.248 271 V C 2.449 178.595 176.094 0.085 0.000 1.055 271 V CA 2.202 64.556 62.300 0.089 0.000 1.049 271 V CB -0.703 31.234 31.823 0.191 0.000 0.662 271 V HN 0.518 nan 8.190 nan 0.000 0.455 272 E N 0.639 120.885 120.200 0.077 0.000 2.038 272 E HA -0.320 4.020 4.350 -0.018 0.000 0.195 272 E C 2.282 178.910 176.600 0.047 0.000 1.000 272 E CA 1.893 58.331 56.400 0.063 0.000 0.803 272 E CB -0.284 29.449 29.700 0.055 0.000 0.750 272 E HN 0.767 nan 8.360 nan 0.000 0.448 273 E N 0.308 120.530 120.200 0.036 0.000 2.118 273 E HA -0.255 4.084 4.350 -0.018 0.000 0.195 273 E C 2.162 178.780 176.600 0.031 0.000 0.992 273 E CA 1.135 57.551 56.400 0.027 0.000 0.804 273 E CB -0.076 29.635 29.700 0.017 0.000 0.741 273 E HN 0.223 nan 8.360 nan 0.000 0.458 274 R N -0.559 119.963 120.500 0.036 0.000 2.148 274 R HA 0.032 4.361 4.340 -0.018 0.000 0.223 274 R C 1.598 177.927 176.300 0.049 0.000 1.088 274 R CA 0.682 56.806 56.100 0.040 0.000 0.985 274 R CB -0.107 30.219 30.300 0.043 0.000 0.880 274 R HN 0.400 nan 8.270 nan 0.000 0.451 275 G N 1.417 110.251 108.800 0.056 0.000 2.160 275 G HA2 -0.307 3.642 3.960 -0.018 0.000 0.251 275 G HA3 -0.307 3.642 3.960 -0.018 0.000 0.251 275 G C 0.259 175.202 174.900 0.073 0.000 1.008 275 G CA 0.645 45.781 45.100 0.060 0.000 0.724 275 G HN 0.472 nan 8.290 nan 0.000 0.514 276 T N -2.111 112.494 114.554 0.085 0.000 2.862 276 T HA 0.788 5.127 4.350 -0.018 0.000 0.276 276 T C 0.396 175.171 174.700 0.126 0.000 0.974 276 T CA 0.114 62.275 62.100 0.103 0.000 0.966 276 T CB 2.208 71.137 68.868 0.101 0.000 1.072 276 T HN 1.637 nan 8.240 nan 0.000 0.538 277 A N 0.983 123.897 122.820 0.156 0.000 2.260 277 A HA 0.643 4.952 4.320 -0.018 0.000 0.308 277 A C -0.452 177.299 177.584 0.278 0.000 1.254 277 A CA -0.727 51.438 52.037 0.214 0.000 0.874 277 A CB 0.241 19.373 19.000 0.220 0.000 1.153 277 A HN 0.747 nan 8.150 nan 0.000 0.527 278 V N 3.895 123.973 119.914 0.272 0.000 2.448 278 V HA 0.752 4.862 4.120 -0.018 0.000 0.295 278 V C -0.602 175.673 176.094 0.302 0.000 1.025 278 V CA -0.259 62.167 62.300 0.210 0.000 0.859 278 V CB 0.557 32.503 31.823 0.204 0.000 0.988 278 V HN 0.920 nan 8.190 nan 0.000 0.431 279 F N 2.381 122.415 119.950 0.140 0.000 2.741 279 F HA 0.986 5.503 4.527 -0.017 0.000 0.313 279 F C -0.570 175.361 175.800 0.218 0.000 1.153 279 F CA -1.137 56.940 58.000 0.128 0.000 0.931 279 F CB 1.495 40.549 39.000 0.090 0.000 1.335 279 F HN 0.624 nan 8.300 nan 0.000 0.460 280 A N 0.853 123.911 122.820 0.396 0.000 2.475 280 A HA 0.752 5.062 4.320 -0.018 0.000 0.301 280 A C -1.749 176.110 177.584 0.458 0.000 1.059 280 A CA -0.962 51.292 52.037 0.362 0.000 0.710 280 A CB 1.697 20.860 19.000 0.272 0.000 1.288 280 A HN 0.896 nan 8.150 nan 0.000 0.408 281 V N 2.441 122.645 119.914 0.484 0.000 2.408 281 V HA 0.298 4.408 4.120 -0.018 0.000 0.267 281 V C 0.398 176.710 176.094 0.364 0.000 1.047 281 V CA -0.167 62.397 62.300 0.440 0.000 0.937 281 V CB 0.810 32.898 31.823 0.443 0.000 0.999 281 V HN 0.819 nan 8.190 nan 0.000 0.472 282 K N 5.954 126.497 120.400 0.238 0.000 2.206 282 K HA 0.716 5.025 4.320 -0.018 0.000 0.264 282 K C -1.131 175.475 176.600 0.009 0.000 0.967 282 K CA -0.453 55.802 56.287 -0.052 0.000 0.844 282 K CB 1.216 33.662 32.500 -0.090 0.000 1.099 282 K HN 0.607 nan 8.250 nan 0.000 0.441 283 F N -0.466 119.427 119.950 -0.095 0.000 2.713 283 F HA 0.473 4.989 4.527 -0.018 0.000 0.311 283 F C -0.955 175.016 175.800 0.285 0.000 1.141 283 F CA -1.432 56.600 58.000 0.053 0.000 0.939 283 F CB 0.757 39.745 39.000 -0.019 0.000 1.325 283 F HN 0.266 nan 8.300 nan 0.000 0.453 284 R N 1.743 122.561 120.500 0.530 0.000 2.489 284 R HA 0.166 4.496 4.340 -0.018 0.000 0.287 284 R C -0.243 176.134 176.300 0.129 0.000 1.053 284 R CA -0.600 55.653 56.100 0.255 0.000 1.036 284 R CB 0.780 31.197 30.300 0.195 0.000 0.966 284 R HN 0.664 nan 8.270 nan 0.000 0.432 285 K N 5.336 125.702 120.400 -0.057 0.000 2.383 285 K HA 0.100 4.410 4.320 -0.018 0.000 0.286 285 K C -1.913 174.687 176.600 -0.000 0.000 1.051 285 K CA -1.312 54.942 56.287 -0.055 0.000 0.974 285 K CB 0.545 32.979 32.500 -0.110 0.000 0.968 285 K HN 0.318 nan 8.250 nan 0.000 0.475 286 P HA 0.025 nan 4.420 nan 0.000 0.272 286 P C -0.818 176.480 177.300 -0.004 0.000 1.223 286 P CA -0.234 62.880 63.100 0.024 0.000 0.784 286 P CB 0.609 32.332 31.700 0.038 0.000 0.923 287 D N 2.038 122.432 120.400 -0.011 0.000 2.558 287 D HA 0.258 4.888 4.640 -0.018 0.000 0.221 287 D C -0.034 176.261 176.300 -0.008 0.000 1.143 287 D CA -0.182 53.810 54.000 -0.014 0.000 1.010 287 D CB -1.060 39.728 40.800 -0.020 0.000 1.068 287 D HN 0.300 nan 8.370 nan 0.000 0.511 288 I N -1.223 119.346 120.570 -0.002 0.000 3.074 288 I HA 0.547 4.707 4.170 -0.018 0.000 0.310 288 I C 0.148 176.278 176.117 0.023 0.000 1.153 288 I CA -1.417 59.885 61.300 0.003 0.000 0.993 288 I CB 1.693 39.690 38.000 -0.005 0.000 1.237 288 I HN -0.128 nan 8.210 nan 0.000 0.443 289 V N -0.251 119.685 119.914 0.036 0.000 3.051 289 V HA 0.210 4.319 4.120 -0.018 0.000 0.306 289 V C 0.744 176.902 176.094 0.107 0.000 1.083 289 V CA 0.229 62.569 62.300 0.067 0.000 1.104 289 V CB 0.714 32.579 31.823 0.070 0.000 1.027 289 V HN 0.870 nan 8.190 nan 0.000 0.483 290 D N 1.128 121.630 120.400 0.169 0.000 2.158 290 D HA -0.152 4.478 4.640 -0.018 0.000 0.197 290 D C 1.598 178.090 176.300 0.320 0.000 0.995 290 D CA 2.013 56.209 54.000 0.326 0.000 0.846 290 D CB -0.143 40.841 40.800 0.306 0.000 0.941 290 D HN 0.826 nan 8.370 nan 0.000 0.456 291 D N -0.683 119.829 120.400 0.187 0.000 2.312 291 D HA -0.083 4.547 4.640 -0.018 0.000 0.211 291 D C 1.691 178.015 176.300 0.040 0.000 0.964 291 D CA 0.459 54.544 54.000 0.142 0.000 0.877 291 D CB -0.019 40.846 40.800 0.109 0.000 0.924 291 D HN 0.102 nan 8.370 nan 0.000 0.515 292 N N -0.020 118.703 118.700 0.040 0.000 2.368 292 N HA -0.055 4.674 4.740 -0.018 0.000 0.178 292 N C 1.624 177.114 175.510 -0.034 0.000 1.021 292 N CA 0.150 53.188 53.050 -0.020 0.000 0.875 292 N CB -0.159 38.321 38.487 -0.012 0.000 1.020 292 N HN 0.060 nan 8.380 nan 0.000 0.433 293 L N 0.300 121.522 121.223 -0.000 0.000 1.994 293 L HA -0.059 4.270 4.340 -0.018 0.000 0.208 293 L C 1.690 178.462 176.870 -0.164 0.000 1.071 293 L CA 1.771 56.557 54.840 -0.090 0.000 0.745 293 L CB -1.160 40.816 42.059 -0.139 0.000 0.892 293 L HN 0.177 nan 8.230 nan 0.000 0.431 294 Y N -0.180 120.116 120.300 -0.006 0.000 2.200 294 Y HA -0.087 4.453 4.550 -0.017 0.000 0.290 294 Y C -0.302 175.563 175.900 -0.059 0.000 1.137 294 Y CA 1.696 59.809 58.100 0.022 0.000 1.163 294 Y CB -1.913 36.708 38.460 0.269 0.000 0.988 294 Y HN 0.286 nan 8.280 nan 0.000 0.518 295 P HA -0.186 nan 4.420 nan 0.000 0.218 295 P C 1.045 178.257 177.300 -0.147 0.000 1.148 295 P CA 1.855 64.783 63.100 -0.288 0.000 0.822 295 P CB -0.028 31.307 31.700 -0.609 0.000 0.784 296 Q N -0.938 118.776 119.800 -0.143 0.000 2.123 296 Q HA -0.052 4.278 4.340 -0.018 0.000 0.199 296 Q C 2.167 178.084 176.000 -0.137 0.000 0.966 296 Q CA 1.023 56.762 55.803 -0.108 0.000 0.845 296 Q CB -0.596 28.094 28.738 -0.079 0.000 0.907 296 Q HN 0.300 nan 8.270 nan 0.000 0.439 297 L N 0.621 121.681 121.223 -0.271 0.000 2.141 297 L HA -0.176 4.154 4.340 -0.018 0.000 0.209 297 L C 2.473 179.053 176.870 -0.485 0.000 1.094 297 L CA 1.043 55.630 54.840 -0.420 0.000 0.763 297 L CB -0.325 41.239 42.059 -0.825 0.000 0.908 297 L HN 0.311 nan 8.230 nan 0.000 0.437 298 E N 0.598 120.537 120.200 -0.435 0.000 2.072 298 E HA -0.274 4.065 4.350 -0.018 0.000 0.191 298 E C 2.359 178.982 176.600 0.037 0.000 0.985 298 E CA 1.103 57.441 56.400 -0.103 0.000 0.801 298 E CB 0.077 29.859 29.700 0.136 0.000 0.750 298 E HN 0.318 nan 8.360 nan 0.000 0.452 299 R N 0.167 120.674 120.500 0.011 0.000 2.075 299 R HA -0.098 4.231 4.340 -0.018 0.000 0.232 299 R C 2.237 178.589 176.300 0.086 0.000 1.126 299 R CA 1.288 57.419 56.100 0.052 0.000 0.963 299 R CB -0.304 30.009 30.300 0.020 0.000 0.858 299 R HN 0.172 nan 8.270 nan 0.000 0.435 300 A N 0.616 123.474 122.820 0.063 0.000 1.877 300 A HA -0.203 4.107 4.320 -0.018 0.000 0.216 300 A C 2.235 179.959 177.584 0.233 0.000 1.186 300 A CA 2.032 54.136 52.037 0.111 0.000 0.620 300 A CB -0.891 18.145 19.000 0.059 0.000 0.822 300 A HN 0.596 nan 8.150 nan 0.000 0.443 301 S N -0.411 115.444 115.700 0.258 0.000 2.383 301 S HA -0.220 4.239 4.470 -0.018 0.000 0.227 301 S C 2.151 177.020 174.600 0.448 0.000 1.026 301 S CA 1.453 59.909 58.200 0.426 0.000 0.981 301 S CB -0.459 62.941 63.200 0.334 0.000 0.818 301 S HN 0.601 nan 8.310 nan 0.000 0.472 302 R N 0.847 121.520 120.500 0.287 0.000 2.081 302 R HA -0.010 4.320 4.340 -0.018 0.000 0.235 302 R C 2.293 178.759 176.300 0.276 0.000 1.131 302 R CA 1.312 57.562 56.100 0.250 0.000 0.960 302 R CB -0.146 30.243 30.300 0.150 0.000 0.856 302 R HN 0.300 nan 8.270 nan 0.000 0.436 303 K N 0.404 120.944 120.400 0.233 0.000 2.097 303 K HA -0.083 4.227 4.320 -0.018 0.000 0.205 303 K C 2.088 178.768 176.600 0.132 0.000 1.050 303 K CA 1.119 57.528 56.287 0.203 0.000 0.938 303 K CB -0.108 32.531 32.500 0.233 0.000 0.718 303 K HN 0.307 nan 8.250 nan 0.000 0.442 304 I N 0.039 120.713 120.570 0.173 0.000 2.315 304 I HA -0.248 3.911 4.170 -0.018 0.000 0.248 304 I C 2.251 178.365 176.117 -0.004 0.000 1.117 304 I CA 0.846 62.120 61.300 -0.043 0.000 1.404 304 I CB -0.241 37.729 38.000 -0.050 0.000 1.071 304 I HN -0.014 nan 8.210 nan 0.000 0.419 305 F N 1.976 121.994 119.950 0.114 0.000 2.095 305 F HA -0.266 4.251 4.527 -0.018 0.000 0.298 305 F C 2.475 178.315 175.800 0.067 0.000 1.104 305 F CA 1.912 60.005 58.000 0.155 0.000 1.232 305 F CB -0.118 39.034 39.000 0.254 0.000 0.987 305 F HN 0.024 nan 8.300 nan 0.000 0.475 306 E N -0.659 119.734 120.200 0.322 0.000 2.110 306 E HA -0.249 4.090 4.350 -0.018 0.000 0.193 306 E C 2.034 178.648 176.600 0.024 0.000 0.988 306 E CA 1.388 57.896 56.400 0.180 0.000 0.804 306 E CB -0.465 29.333 29.700 0.164 0.000 0.745 306 E HN 0.546 nan 8.360 nan 0.000 0.458 307 F N 1.397 121.208 119.950 -0.231 0.000 2.102 307 F HA -0.165 4.351 4.527 -0.018 0.000 0.298 307 F C 1.824 177.505 175.800 -0.198 0.000 1.105 307 F CA 1.253 59.037 58.000 -0.359 0.000 1.239 307 F CB -0.160 38.286 39.000 -0.925 0.000 0.991 307 F HN -0.099 nan 8.300 nan 0.000 0.474 308 L N 0.175 121.211 121.223 -0.311 0.000 2.083 308 L HA -0.190 4.140 4.340 -0.018 0.000 0.209 308 L C 2.485 179.208 176.870 -0.245 0.000 1.083 308 L CA 1.757 56.430 54.840 -0.278 0.000 0.752 308 L CB -0.808 41.130 42.059 -0.201 0.000 0.899 308 L HN 0.215 nan 8.230 nan 0.000 0.433 309 E N 0.757 120.808 120.200 -0.249 0.000 2.051 309 E HA -0.265 4.074 4.350 -0.018 0.000 0.192 309 E C 2.255 178.758 176.600 -0.162 0.000 0.991 309 E CA 1.385 57.682 56.400 -0.172 0.000 0.799 309 E CB -0.112 29.547 29.700 -0.067 0.000 0.748 309 E HN 0.176 nan 8.360 nan 0.000 0.449 310 R N 0.068 120.465 120.500 -0.171 0.000 2.105 310 R HA -0.117 4.213 4.340 -0.018 0.000 0.239 310 R C 1.284 177.439 176.300 -0.242 0.000 1.135 310 R CA 1.641 57.643 56.100 -0.163 0.000 0.967 310 R CB -0.028 30.194 30.300 -0.131 0.000 0.861 310 R HN 0.139 nan 8.270 nan 0.000 0.442 311 E N 0.368 120.338 120.200 -0.384 0.000 2.445 311 E HA -0.004 4.335 4.350 -0.018 0.000 0.189 311 E C -0.447 175.788 176.600 -0.608 0.000 1.069 311 E CA 0.129 56.261 56.400 -0.447 0.000 0.871 311 E CB 0.015 29.428 29.700 -0.479 0.000 0.991 311 E HN 0.418 nan 8.360 nan 0.000 0.481 312 N N -0.665 117.784 118.700 -0.419 0.000 2.776 312 N HA -0.198 4.532 4.740 -0.018 0.000 0.249 312 N C 0.006 175.243 175.510 -0.455 0.000 1.111 312 N CA 0.291 53.117 53.050 -0.373 0.000 0.711 312 N CB -1.494 36.799 38.487 -0.323 0.000 1.065 312 N HN 0.101 nan 8.380 nan 0.000 0.556 313 F N 0.198 120.071 119.950 -0.129 0.000 2.776 313 F HA 0.330 4.846 4.527 -0.018 0.000 0.300 313 F C 1.159 176.910 175.800 -0.083 0.000 1.116 313 F CA 0.157 58.103 58.000 -0.089 0.000 1.375 313 F CB 0.097 39.037 39.000 -0.100 0.000 1.109 313 F HN 0.095 nan 8.300 nan 0.000 0.585 314 M N 0.910 120.511 119.600 0.002 0.000 2.632 314 M HA -0.142 4.327 4.480 -0.018 0.000 0.184 314 M C -2.565 173.716 176.300 -0.032 0.000 0.976 314 M CA -0.240 55.048 55.300 -0.021 0.000 0.612 314 M CB -1.670 30.939 32.600 0.014 0.000 1.181 314 M HN -0.157 nan 8.290 nan 0.000 0.840 315 P HA 0.119 nan 4.420 nan 0.000 0.268 315 P C 0.348 177.615 177.300 -0.055 0.000 1.205 315 P CA 0.117 63.062 63.100 -0.259 0.000 0.771 315 P CB 0.878 32.004 31.700 -0.957 0.000 0.858 316 L N 1.849 123.133 121.223 0.102 0.000 2.189 316 L HA 0.223 4.552 4.340 -0.018 0.000 0.199 316 L C 1.617 178.681 176.870 0.323 0.000 1.074 316 L CA 1.008 55.960 54.840 0.187 0.000 0.783 316 L CB -0.049 42.082 42.059 0.121 0.000 0.955 316 L HN 0.408 nan 8.230 nan 0.000 0.460 317 R N -1.461 119.240 120.500 0.334 0.000 2.752 317 R HA 0.423 4.753 4.340 -0.018 0.000 0.271 317 R C -1.449 175.041 176.300 0.317 0.000 1.026 317 R CA -0.295 56.004 56.100 0.332 0.000 0.901 317 R CB 2.273 32.645 30.300 0.119 0.000 1.243 317 R HN 0.134 nan 8.270 nan 0.000 0.463 318 S N 0.187 115.986 115.700 0.166 0.000 2.627 318 S HA 0.959 5.418 4.470 -0.018 0.000 0.283 318 S C -1.308 173.209 174.600 -0.138 0.000 1.127 318 S CA -0.446 57.737 58.200 -0.028 0.000 0.863 318 S CB 2.430 65.688 63.200 0.096 0.000 1.121 318 S HN 0.799 nan 8.310 nan 0.000 0.479 319 A N 0.565 123.241 122.820 -0.241 0.000 2.588 319 A HA 0.946 5.255 4.320 -0.018 0.000 0.290 319 A C -1.573 175.926 177.584 -0.142 0.000 1.136 319 A CA -0.880 51.007 52.037 -0.250 0.000 0.681 319 A CB 0.889 19.750 19.000 -0.231 0.000 1.282 319 A HN 1.881 nan 8.150 nan 0.000 0.421 320 F N -1.584 118.353 119.950 -0.022 0.000 2.668 320 F HA 0.910 5.428 4.527 -0.016 0.000 0.309 320 F C -0.937 174.917 175.800 0.091 0.000 1.117 320 F CA -1.094 56.925 58.000 0.031 0.000 0.951 320 F CB 1.622 40.659 39.000 0.061 0.000 1.323 320 F HN 0.671 nan 8.300 nan 0.000 0.451 321 K N 1.500 122.137 120.400 0.395 0.000 2.525 321 K HA 0.848 5.157 4.320 -0.018 0.000 0.254 321 K C -2.074 174.708 176.600 0.303 0.000 0.934 321 K CA -0.454 56.025 56.287 0.321 0.000 0.802 321 K CB 2.205 34.824 32.500 0.199 0.000 1.295 321 K HN 1.230 nan 8.250 nan 0.000 0.433 322 A N 2.660 125.627 122.820 0.246 0.000 2.287 322 A HA 0.602 4.912 4.320 -0.018 0.000 0.317 322 A C -0.102 177.594 177.584 0.186 0.000 1.220 322 A CA -0.234 51.880 52.037 0.128 0.000 0.835 322 A CB 0.683 19.677 19.000 -0.011 0.000 1.180 322 A HN 0.928 nan 8.150 nan 0.000 0.500 323 S N 1.756 117.575 115.700 0.199 0.000 2.495 323 S HA 0.330 4.789 4.470 -0.018 0.000 0.273 323 S C 0.738 175.390 174.600 0.086 0.000 1.156 323 S CA 0.202 58.508 58.200 0.177 0.000 1.032 323 S CB 0.188 63.548 63.200 0.267 0.000 1.160 323 S HN 0.645 nan 8.310 nan 0.000 0.489 324 E N 0.660 120.893 120.200 0.054 0.000 2.076 324 E HA -0.065 4.274 4.350 -0.018 0.000 0.190 324 E C 1.936 178.480 176.600 -0.092 0.000 0.979 324 E CA 1.204 57.601 56.400 -0.006 0.000 0.807 324 E CB -0.037 29.660 29.700 -0.004 0.000 0.761 324 E HN 0.859 nan 8.360 nan 0.000 0.454 325 E N -0.512 119.578 120.200 -0.183 0.000 2.465 325 E HA 0.058 4.397 4.350 -0.018 0.000 0.209 325 E C -0.022 176.174 176.600 -0.673 0.000 0.951 325 E CA -0.050 56.076 56.400 -0.455 0.000 0.997 325 E CB 0.416 29.755 29.700 -0.601 0.000 1.025 325 E HN -0.010 nan 8.360 nan 0.000 0.500 326 F N 0.356 120.245 119.950 -0.102 0.000 2.593 326 F HA 0.505 5.021 4.527 -0.018 0.000 0.320 326 F C -0.325 175.191 175.800 -0.472 0.000 1.060 326 F CA -1.179 56.631 58.000 -0.316 0.000 0.940 326 F CB 1.826 40.576 39.000 -0.418 0.000 1.268 326 F HN -0.073 nan 8.300 nan 0.000 0.475 327 C N 0.958 119.881 119.300 -0.628 0.000 2.529 327 C HA 0.707 5.157 4.460 -0.018 0.000 0.329 327 C C -1.253 173.155 174.990 -0.969 0.000 1.194 327 C CA -1.124 57.452 59.018 -0.737 0.000 1.779 327 C CB 1.025 28.200 27.740 -0.941 0.000 2.322 327 C HN 0.651 nan 8.230 nan 0.000 0.500 328 Y N 1.273 121.467 120.300 -0.176 0.000 2.421 328 Y HA 0.643 5.183 4.550 -0.017 0.000 0.339 328 Y C -0.293 175.664 175.900 0.095 0.000 0.996 328 Y CA -0.808 57.281 58.100 -0.019 0.000 1.046 328 Y CB 0.844 39.313 38.460 0.016 0.000 1.226 328 Y HN 0.356 nan 8.280 nan 0.000 0.445 329 L N 5.220 126.625 121.223 0.304 0.000 2.294 329 L HA 0.562 4.891 4.340 -0.018 0.000 0.283 329 L C -0.919 175.905 176.870 -0.076 0.000 1.015 329 L CA -0.530 54.417 54.840 0.179 0.000 0.831 329 L CB 0.978 43.281 42.059 0.407 0.000 1.217 329 L HN 0.488 nan 8.230 nan 0.000 0.420 330 L N 3.473 124.460 121.223 -0.392 0.000 2.322 330 L HA 0.629 4.959 4.340 -0.018 0.000 0.279 330 L C -0.889 175.435 176.870 -0.910 0.000 1.036 330 L CA -0.362 54.230 54.840 -0.412 0.000 0.807 330 L CB 1.267 43.206 42.059 -0.200 0.000 1.226 330 L HN 0.348 nan 8.230 nan 0.000 0.433 331 F N 0.323 120.067 119.950 -0.344 0.000 2.601 331 F HA 0.461 4.978 4.527 -0.017 0.000 0.309 331 F C -0.192 175.362 175.800 -0.410 0.000 1.089 331 F CA -0.705 57.045 58.000 -0.417 0.000 0.940 331 F CB 2.119 40.691 39.000 -0.713 0.000 1.273 331 F HN 0.389 nan 8.300 nan 0.000 0.450 332 E N 1.827 122.026 120.200 -0.002 0.000 2.224 332 E HA 0.671 5.011 4.350 -0.018 0.000 0.265 332 E C -1.818 174.836 176.600 0.089 0.000 0.878 332 E CA -0.424 56.000 56.400 0.040 0.000 0.759 332 E CB 1.570 31.304 29.700 0.057 0.000 1.164 332 E HN 0.748 nan 8.360 nan 0.000 0.414 333 C N 3.385 122.764 119.300 0.132 0.000 2.561 333 C HA 0.261 4.710 4.460 -0.018 0.000 0.319 333 C C 1.163 176.229 174.990 0.126 0.000 1.198 333 C CA -0.500 58.598 59.018 0.133 0.000 1.665 333 C CB 1.714 29.572 27.740 0.198 0.000 2.258 333 C HN 0.903 nan 8.230 nan 0.000 0.493 334 Q N 0.762 120.624 119.800 0.104 0.000 2.311 334 Q HA 0.108 4.438 4.340 -0.018 0.000 0.203 334 Q C 0.065 176.129 176.000 0.106 0.000 0.954 334 Q CA 0.907 56.764 55.803 0.091 0.000 0.885 334 Q CB 0.199 28.978 28.738 0.068 0.000 0.963 334 Q HN 0.563 nan 8.270 nan 0.000 0.471 335 I N 0.953 121.613 120.570 0.149 0.000 2.330 335 I HA 0.119 4.279 4.170 -0.018 0.000 0.289 335 I C 0.637 176.881 176.117 0.213 0.000 1.001 335 I CA 0.027 61.436 61.300 0.182 0.000 1.193 335 I CB 1.528 39.659 38.000 0.218 0.000 1.345 335 I HN 0.032 nan 8.210 nan 0.000 0.461 336 K N 3.395 123.886 120.400 0.150 0.000 2.211 336 K HA 0.083 4.393 4.320 -0.018 0.000 0.201 336 K C 0.416 177.088 176.600 0.121 0.000 1.052 336 K CA 0.667 57.019 56.287 0.109 0.000 0.973 336 K CB 0.683 33.232 32.500 0.082 0.000 0.766 336 K HN 0.567 nan 8.250 nan 0.000 0.466 337 E N 0.667 120.962 120.200 0.159 0.000 2.304 337 E HA 0.320 4.660 4.350 -0.018 0.000 0.277 337 E C -1.835 174.867 176.600 0.169 0.000 0.898 337 E CA -0.434 56.068 56.400 0.170 0.000 0.764 337 E CB 1.680 31.442 29.700 0.103 0.000 1.216 337 E HN 0.004 nan 8.360 nan 0.000 0.419 338 I N 2.625 123.313 120.570 0.197 0.000 2.797 338 I HA 0.414 4.573 4.170 -0.018 0.000 0.307 338 I C -0.087 176.078 176.117 0.079 0.000 1.033 338 I CA -0.595 60.756 61.300 0.085 0.000 1.071 338 I CB 1.744 39.725 38.000 -0.031 0.000 1.255 338 I HN 0.734 nan 8.210 nan 0.000 0.445 339 S N 4.684 120.411 115.700 0.045 0.000 2.566 339 S HA 0.065 4.525 4.470 -0.018 0.000 0.280 339 S C 0.998 175.642 174.600 0.074 0.000 1.343 339 S CA -0.214 58.014 58.200 0.048 0.000 1.036 339 S CB 1.078 64.294 63.200 0.027 0.000 0.866 339 S HN 0.811 nan 8.310 nan 0.000 0.526 340 R N 1.256 121.803 120.500 0.079 0.000 2.081 340 R HA 0.034 4.363 4.340 -0.018 0.000 0.235 340 R C 0.728 177.124 176.300 0.160 0.000 1.131 340 R CA 1.093 57.256 56.100 0.105 0.000 0.960 340 R CB -0.582 29.773 30.300 0.093 0.000 0.856 340 R HN 0.608 nan 8.270 nan 0.000 0.436 341 V N 1.437 121.425 119.914 0.123 0.000 2.649 341 V HA 0.351 4.461 4.120 -0.018 0.000 0.292 341 V C -0.527 175.724 176.094 0.263 0.000 1.055 341 V CA -0.201 62.186 62.300 0.146 0.000 1.023 341 V CB 0.818 32.620 31.823 -0.036 0.000 0.992 341 V HN 0.283 nan 8.190 nan 0.000 0.480 342 F N 4.662 124.702 119.950 0.151 0.000 2.692 342 F HA 0.752 5.268 4.527 -0.017 0.000 0.320 342 F C -0.564 175.397 175.800 0.268 0.000 1.123 342 F CA -1.528 56.569 58.000 0.162 0.000 0.961 342 F CB 1.549 40.593 39.000 0.073 0.000 1.383 342 F HN 0.240 nan 8.300 nan 0.000 0.483 343 R N 1.517 122.188 120.500 0.286 0.000 2.255 343 R HA 0.492 4.821 4.340 -0.018 0.000 0.326 343 R C -1.001 175.501 176.300 0.337 0.000 0.986 343 R CA -0.933 55.283 56.100 0.193 0.000 0.847 343 R CB 1.357 31.780 30.300 0.205 0.000 1.111 343 R HN 0.544 nan 8.270 nan 0.000 0.452 344 R N 3.268 123.868 120.500 0.167 0.000 2.346 344 R HA 0.259 4.588 4.340 -0.018 0.000 0.311 344 R C -0.529 175.922 176.300 0.250 0.000 0.983 344 R CA -0.334 55.932 56.100 0.276 0.000 0.880 344 R CB 0.934 31.319 30.300 0.142 0.000 1.100 344 R HN 0.563 nan 8.270 nan 0.000 0.453 345 M N 3.515 123.119 119.600 0.006 0.000 2.185 345 M HA 0.361 4.831 4.480 -0.018 0.000 0.357 345 M C -0.007 175.895 176.300 -0.663 0.000 1.260 345 M CA 0.145 55.033 55.300 -0.687 0.000 1.124 345 M CB 0.952 33.159 32.600 -0.656 0.000 1.600 345 M HN 0.848 nan 8.290 nan 0.000 0.467 346 G N 4.585 112.690 108.800 -1.160 0.000 2.887 346 G HA2 0.754 4.704 3.960 -0.018 0.000 0.277 346 G HA3 0.754 4.704 3.960 -0.018 0.000 0.277 346 G C -3.052 171.309 174.900 -0.898 0.000 1.346 346 G CA -1.091 43.035 45.100 -1.623 0.000 1.058 346 G HN 0.432 nan 8.290 nan 0.000 0.535 347 P HA 0.188 nan 4.420 nan 0.000 0.274 347 P C -0.545 176.662 177.300 -0.155 0.000 1.246 347 P CA -0.530 62.375 63.100 -0.324 0.000 0.795 347 P CB 0.541 32.108 31.700 -0.222 0.000 1.006 348 Q N 0.477 120.205 119.800 -0.121 0.000 2.395 348 Q HA 0.007 4.337 4.340 -0.018 0.000 0.271 348 Q C 1.135 177.158 176.000 0.039 0.000 1.026 348 Q CA 0.208 55.974 55.803 -0.062 0.000 0.900 348 Q CB -0.092 28.560 28.738 -0.143 0.000 1.266 348 Q HN 0.563 nan 8.270 nan 0.000 0.430 349 F N 1.152 121.139 119.950 0.061 0.000 2.216 349 F HA -0.140 4.377 4.527 -0.018 0.000 0.300 349 F C 1.250 177.128 175.800 0.130 0.000 1.085 349 F CA 1.297 59.392 58.000 0.159 0.000 1.326 349 F CB -0.121 38.894 39.000 0.025 0.000 1.027 349 F HN 0.474 nan 8.300 nan 0.000 0.497 350 E N 0.237 119.984 120.200 -0.756 0.000 2.204 350 E HA -0.166 4.173 4.350 -0.018 0.000 0.195 350 E C 0.553 177.047 176.600 -0.176 0.000 0.990 350 E CA 1.192 57.272 56.400 -0.534 0.000 0.821 350 E CB -0.425 28.934 29.700 -0.568 0.000 0.750 350 E HN 0.355 nan 8.360 nan 0.000 0.477 351 D N 0.511 120.839 120.400 -0.120 0.000 2.517 351 D HA -0.016 4.613 4.640 -0.018 0.000 0.220 351 D C 0.685 176.963 176.300 -0.036 0.000 1.158 351 D CA 0.049 54.002 54.000 -0.078 0.000 0.992 351 D CB 0.139 40.884 40.800 -0.091 0.000 1.058 351 D HN 0.107 nan 8.370 nan 0.000 0.516 352 E N 2.604 122.793 120.200 -0.018 0.000 2.070 352 E HA -0.278 4.062 4.350 -0.018 0.000 0.197 352 E C 1.805 178.390 176.600 -0.026 0.000 1.004 352 E CA 1.018 57.417 56.400 -0.000 0.000 0.805 352 E CB 0.240 29.945 29.700 0.008 0.000 0.744 352 E HN 0.365 nan 8.360 nan 0.000 0.451 353 R N 0.089 120.570 120.500 -0.031 0.000 2.073 353 R HA -0.125 4.204 4.340 -0.018 0.000 0.234 353 R C 2.049 178.322 176.300 -0.044 0.000 1.134 353 R CA 1.830 57.909 56.100 -0.035 0.000 0.952 353 R CB -0.059 30.223 30.300 -0.031 0.000 0.850 353 R HN 0.188 nan 8.270 nan 0.000 0.433 354 N N -0.166 118.503 118.700 -0.052 0.000 2.270 354 N HA -0.099 4.631 4.740 -0.018 0.000 0.181 354 N C 1.726 177.193 175.510 -0.071 0.000 1.016 354 N CA 1.005 54.021 53.050 -0.057 0.000 0.870 354 N CB -0.003 38.441 38.487 -0.073 0.000 0.979 354 N HN 0.072 nan 8.380 nan 0.000 0.431 355 V N 1.689 121.541 119.914 -0.103 0.000 2.343 355 V HA -0.212 3.897 4.120 -0.018 0.000 0.247 355 V C 2.487 178.464 176.094 -0.194 0.000 1.051 355 V CA 1.484 63.661 62.300 -0.204 0.000 1.036 355 V CB -0.411 31.288 31.823 -0.208 0.000 0.654 355 V HN 0.314 nan 8.190 nan 0.000 0.451 356 K N 0.106 120.431 120.400 -0.124 0.000 2.063 356 K HA -0.226 4.084 4.320 -0.018 0.000 0.208 356 K C 2.248 178.794 176.600 -0.089 0.000 1.048 356 K CA 1.643 57.865 56.287 -0.108 0.000 0.928 356 K CB -0.125 32.335 32.500 -0.067 0.000 0.713 356 K HN 0.362 nan 8.250 nan 0.000 0.442 357 K N -0.324 120.043 120.400 -0.054 0.000 2.025 357 K HA -0.146 4.163 4.320 -0.018 0.000 0.207 357 K C 2.029 178.615 176.600 -0.022 0.000 1.049 357 K CA 1.529 57.797 56.287 -0.033 0.000 0.933 357 K CB -0.288 32.206 32.500 -0.009 0.000 0.714 357 K HN 0.111 nan 8.250 nan 0.000 0.438 358 F N 1.788 121.632 119.950 -0.177 0.000 2.120 358 F HA -0.181 4.336 4.527 -0.018 0.000 0.300 358 F C 1.670 177.341 175.800 -0.214 0.000 1.095 358 F CA 1.433 59.316 58.000 -0.195 0.000 1.249 358 F CB -0.059 38.795 39.000 -0.245 0.000 0.995 358 F HN -0.063 nan 8.300 nan 0.000 0.480 359 L N -1.174 119.912 121.223 -0.228 0.000 2.492 359 L HA -0.053 4.276 4.340 -0.018 0.000 0.223 359 L C 2.216 178.958 176.870 -0.213 0.000 1.132 359 L CA 0.428 55.090 54.840 -0.298 0.000 0.850 359 L CB -0.608 41.250 42.059 -0.335 0.000 0.966 359 L HN -0.005 nan 8.230 nan 0.000 0.454 360 S N -0.683 114.917 115.700 -0.168 0.000 2.402 360 S HA -0.012 4.447 4.470 -0.018 0.000 0.229 360 S C 1.081 175.607 174.600 -0.123 0.000 1.021 360 S CA 0.708 58.836 58.200 -0.120 0.000 0.974 360 S CB -0.104 63.042 63.200 -0.089 0.000 0.800 360 S HN 0.296 nan 8.310 nan 0.000 0.484 361 R N 2.615 123.016 120.500 -0.165 0.000 2.491 361 R HA 0.162 4.492 4.340 -0.018 0.000 0.283 361 R C -0.129 176.090 176.300 -0.135 0.000 1.072 361 R CA -0.170 55.843 56.100 -0.145 0.000 1.048 361 R CB 0.141 30.334 30.300 -0.179 0.000 0.983 361 R HN 0.229 nan 8.270 nan 0.000 0.450 362 N N 1.966 120.609 118.700 -0.095 0.000 2.475 362 N HA 0.034 4.764 4.740 -0.018 0.000 0.267 362 N C -0.857 174.604 175.510 -0.082 0.000 1.169 362 N CA 0.226 53.228 53.050 -0.081 0.000 0.947 362 N CB 0.652 39.102 38.487 -0.061 0.000 1.061 362 N HN 0.368 nan 8.380 nan 0.000 0.466 363 R N 2.000 122.453 120.500 -0.078 0.000 2.799 363 R HA 0.562 4.892 4.340 -0.018 0.000 0.270 363 R C 0.102 176.346 176.300 -0.094 0.000 1.010 363 R CA -0.832 55.231 56.100 -0.062 0.000 0.916 363 R CB 1.023 31.302 30.300 -0.035 0.000 1.228 363 R HN 0.509 nan 8.270 nan 0.000 0.469 364 A N 0.817 123.551 122.820 -0.143 0.000 2.016 364 A HA 0.164 4.473 4.320 -0.018 0.000 0.217 364 A C -0.015 177.179 177.584 -0.650 0.000 1.162 364 A CA 1.100 52.889 52.037 -0.412 0.000 0.662 364 A CB -0.060 18.622 19.000 -0.530 0.000 0.812 364 A HN 0.381 nan 8.150 nan 0.000 0.450 365 F N -1.049 118.948 119.950 0.079 0.000 2.579 365 F HA 0.521 5.038 4.527 -0.017 0.000 0.324 365 F C 0.477 176.387 175.800 0.184 0.000 1.058 365 F CA -1.029 57.058 58.000 0.146 0.000 0.944 365 F CB 1.327 40.454 39.000 0.213 0.000 1.245 365 F HN -0.137 nan 8.300 nan 0.000 0.477 366 R N 1.863 122.611 120.500 0.414 0.000 2.298 366 R HA 0.344 4.673 4.340 -0.018 0.000 0.310 366 R C -2.392 174.158 176.300 0.417 0.000 1.068 366 R CA -1.498 54.797 56.100 0.325 0.000 0.957 366 R CB 0.196 30.666 30.300 0.283 0.000 1.003 366 R HN 0.239 nan 8.270 nan 0.000 0.454 367 P HA 0.041 nan 4.420 nan 0.000 0.271 367 P C -0.966 176.679 177.300 0.574 0.000 1.244 367 P CA -0.035 63.283 63.100 0.365 0.000 0.793 367 P CB 0.418 32.293 31.700 0.292 0.000 0.984 368 F N -2.197 117.986 119.950 0.388 0.000 2.662 368 F HA 0.662 5.178 4.527 -0.018 0.000 0.312 368 F C -1.192 174.584 175.800 -0.039 0.000 1.113 368 F CA -1.412 56.678 58.000 0.151 0.000 0.951 368 F CB 0.765 39.802 39.000 0.062 0.000 1.344 368 F HN 0.001 nan 8.300 nan 0.000 0.462 369 I N 1.600 122.066 120.570 -0.173 0.000 2.353 369 I HA 0.403 4.562 4.170 -0.018 0.000 0.293 369 I C -0.652 175.499 176.117 0.056 0.000 0.992 369 I CA -0.315 60.774 61.300 -0.351 0.000 1.268 369 I CB 1.697 39.298 38.000 -0.665 0.000 1.387 369 I HN 0.755 nan 8.210 nan 0.000 0.478 370 E N 6.522 126.805 120.200 0.138 0.000 2.278 370 E HA 0.224 4.563 4.350 -0.018 0.000 0.272 370 E C -0.875 175.818 176.600 0.155 0.000 0.890 370 E CA -0.603 55.894 56.400 0.162 0.000 0.770 370 E CB 1.006 30.813 29.700 0.178 0.000 1.212 370 E HN 0.608 nan 8.360 nan 0.000 0.415 371 N N 3.075 121.820 118.700 0.076 0.000 2.714 371 N HA -0.248 4.482 4.740 -0.018 0.000 0.252 371 N C 0.563 176.130 175.510 0.095 0.000 1.014 371 N CA 1.615 54.712 53.050 0.079 0.000 0.735 371 N CB -1.213 37.333 38.487 0.099 0.000 0.924 371 N HN 0.995 nan 8.380 nan 0.000 0.540 372 G N -0.906 107.930 108.800 0.059 0.000 2.176 372 G HA2 -0.347 3.603 3.960 -0.018 0.000 0.253 372 G HA3 -0.347 3.603 3.960 -0.018 0.000 0.253 372 G C 0.014 175.001 174.900 0.146 0.000 0.979 372 G CA 0.665 45.856 45.100 0.152 0.000 0.641 372 G HN 0.807 nan 8.290 nan 0.000 0.530 373 R N -0.978 119.539 120.500 0.028 0.000 2.725 373 R HA 0.584 4.914 4.340 -0.018 0.000 0.277 373 R C -0.832 175.349 176.300 -0.198 0.000 0.987 373 R CA -1.090 54.964 56.100 -0.076 0.000 0.901 373 R CB 1.040 31.286 30.300 -0.090 0.000 1.207 373 R HN 0.097 nan 8.270 nan 0.000 0.463 374 W N 2.542 123.647 121.300 -0.325 0.000 2.237 374 W HA 0.385 5.034 4.660 -0.018 0.000 0.335 374 W C -0.668 175.418 176.519 -0.723 0.000 1.230 374 W CA 0.303 57.441 57.345 -0.346 0.000 1.253 374 W CB 0.739 30.032 29.460 -0.278 0.000 1.129 374 W HN 0.413 nan 8.180 nan 0.000 0.590 375 W N 1.104 122.251 121.300 -0.254 0.000 3.107 375 W HA 0.652 5.302 4.660 -0.018 0.000 0.331 375 W C -0.715 175.578 176.519 -0.376 0.000 1.204 375 W CA -1.126 55.942 57.345 -0.463 0.000 1.184 375 W CB 1.186 30.049 29.460 -0.996 0.000 1.421 375 W HN 0.418 nan 8.180 nan 0.000 0.544 376 A N 1.795 124.671 122.820 0.094 0.000 2.386 376 A HA 0.833 5.142 4.320 -0.018 0.000 0.311 376 A C -1.632 175.859 177.584 -0.154 0.000 1.068 376 A CA -0.739 51.265 52.037 -0.055 0.000 0.743 376 A CB 0.547 19.448 19.000 -0.164 0.000 1.258 376 A HN 0.419 nan 8.150 nan 0.000 0.429 377 F N 1.469 121.516 119.950 0.162 0.000 2.467 377 F HA 0.415 4.932 4.527 -0.018 0.000 0.362 377 F C 0.991 176.735 175.800 -0.094 0.000 1.090 377 F CA 0.730 58.753 58.000 0.038 0.000 1.202 377 F CB 0.667 39.729 39.000 0.103 0.000 1.113 377 F HN 0.633 nan 8.300 nan 0.000 0.541 378 E N 1.924 121.990 120.200 -0.223 0.000 2.445 378 E HA 0.553 4.892 4.350 -0.018 0.000 0.273 378 E C -1.050 175.440 176.600 -0.182 0.000 0.961 378 E CA -1.225 55.002 56.400 -0.288 0.000 0.807 378 E CB 1.993 31.390 29.700 -0.504 0.000 1.362 378 E HN 0.265 nan 8.360 nan 0.000 0.453 379 M N 1.440 121.111 119.600 0.117 0.000 2.227 379 M HA 0.399 4.868 4.480 -0.018 0.000 0.335 379 M C -0.234 176.287 176.300 0.369 0.000 1.053 379 M CA -0.404 55.046 55.300 0.251 0.000 0.973 379 M CB 1.081 33.775 32.600 0.156 0.000 1.623 379 M HN 0.347 nan 8.290 nan 0.000 0.434 380 R N 1.447 122.123 120.500 0.293 0.000 2.694 380 R HA 0.120 4.449 4.340 -0.018 0.000 0.268 380 R C 0.671 176.912 176.300 -0.099 0.000 1.061 380 R CA 0.035 56.106 56.100 -0.048 0.000 1.133 380 R CB 0.997 31.185 30.300 -0.186 0.000 1.020 380 R HN 0.571 nan 8.270 nan 0.000 0.475 381 K N 1.500 121.727 120.400 -0.288 0.000 2.404 381 K HA 0.090 4.400 4.320 -0.018 0.000 0.194 381 K C -0.571 176.024 176.600 -0.009 0.000 1.023 381 K CA 0.395 56.608 56.287 -0.123 0.000 1.094 381 K CB 0.187 32.665 32.500 -0.036 0.000 0.841 381 K HN 0.354 nan 8.250 nan 0.000 0.523 382 F N -2.749 117.278 119.950 0.128 0.000 2.654 382 F HA 0.280 4.797 4.527 -0.017 0.000 0.308 382 F C 0.297 176.202 175.800 0.175 0.000 1.108 382 F CA -1.224 56.857 58.000 0.135 0.000 0.957 382 F CB 0.915 40.004 39.000 0.148 0.000 1.309 382 F HN -0.165 nan 8.300 nan 0.000 0.446 383 T N -2.921 111.877 114.554 0.407 0.000 3.058 383 T HA 0.315 4.654 4.350 -0.018 0.000 0.278 383 T C 0.201 175.132 174.700 0.385 0.000 0.974 383 T CA 0.543 62.859 62.100 0.360 0.000 0.893 383 T CB -0.311 68.676 68.868 0.199 0.000 1.138 383 T HN 1.025 nan 8.240 nan 0.000 0.529 384 T N -0.504 114.178 114.554 0.213 0.000 2.908 384 T HA 0.588 4.928 4.350 -0.018 0.000 0.290 384 T C -2.318 171.964 174.700 -0.697 0.000 1.034 384 T CA -1.950 60.088 62.100 -0.103 0.000 1.010 384 T CB 2.421 71.213 68.868 -0.126 0.000 1.068 384 T HN -0.267 nan 8.240 nan 0.000 0.481 385 P HA -0.019 nan 4.420 nan 0.000 0.219 385 P C 0.972 177.664 177.300 -1.014 0.000 1.150 385 P CA 1.034 63.237 63.100 -1.495 0.000 0.814 385 P CB 0.183 31.331 31.700 -0.921 0.000 0.787 386 E N 0.697 120.290 120.200 -1.011 0.000 2.070 386 E HA -0.203 4.137 4.350 -0.018 0.000 0.197 386 E C 2.070 178.391 176.600 -0.464 0.000 1.004 386 E CA 1.439 57.323 56.400 -0.859 0.000 0.805 386 E CB -0.727 28.596 29.700 -0.630 0.000 0.744 386 E HN 0.445 nan 8.360 nan 0.000 0.451 387 E N -0.152 119.838 120.200 -0.350 0.000 2.106 387 E HA -0.097 4.242 4.350 -0.018 0.000 0.192 387 E C 2.238 178.628 176.600 -0.351 0.000 0.984 387 E CA 0.849 57.134 56.400 -0.190 0.000 0.806 387 E CB -0.261 29.440 29.700 0.001 0.000 0.750 387 E HN 0.377 nan 8.360 nan 0.000 0.458 388 G N 0.940 109.334 108.800 -0.676 0.000 2.446 388 G HA2 -0.251 3.699 3.960 -0.018 0.000 0.217 388 G HA3 -0.251 3.699 3.960 -0.018 0.000 0.217 388 G C 1.726 176.376 174.900 -0.416 0.000 1.168 388 G CA 0.842 45.301 45.100 -1.068 0.000 0.771 388 G HN 0.137 nan 8.290 nan 0.000 0.551 389 V N 0.641 120.384 119.914 -0.285 0.000 2.515 389 V HA -0.097 4.013 4.120 -0.018 0.000 0.250 389 V C 2.726 178.716 176.094 -0.173 0.000 1.058 389 V CA 1.853 64.016 62.300 -0.230 0.000 1.064 389 V CB -0.442 31.306 31.823 -0.124 0.000 0.675 389 V HN 0.403 nan 8.190 nan 0.000 0.461 390 R N 0.088 120.535 120.500 -0.088 0.000 2.083 390 R HA -0.197 4.133 4.340 -0.018 0.000 0.237 390 R C 2.618 178.948 176.300 0.051 0.000 1.137 390 R CA 1.978 58.147 56.100 0.114 0.000 0.951 390 R CB -0.435 29.913 30.300 0.081 0.000 0.851 390 R HN 0.466 nan 8.270 nan 0.000 0.434 391 S N -0.593 115.075 115.700 -0.052 0.000 2.356 391 S HA -0.206 4.254 4.470 -0.018 0.000 0.223 391 S C 1.778 176.297 174.600 -0.135 0.000 1.032 391 S CA 1.283 59.470 58.200 -0.022 0.000 1.005 391 S CB -0.477 62.778 63.200 0.092 0.000 0.867 391 S HN 0.556 nan 8.310 nan 0.000 0.449 392 Y N 1.970 122.003 120.300 -0.445 0.000 2.145 392 Y HA -0.012 4.527 4.550 -0.017 0.000 0.286 392 Y C 2.422 178.068 175.900 -0.423 0.000 1.145 392 Y CA 1.465 59.219 58.100 -0.577 0.000 1.148 392 Y CB -0.916 36.721 38.460 -1.371 0.000 0.981 392 Y HN 0.302 nan 8.280 nan 0.000 0.507 393 A N -1.152 121.389 122.820 -0.465 0.000 2.015 393 A HA -0.131 4.178 4.320 -0.018 0.000 0.219 393 A C 2.355 179.653 177.584 -0.477 0.000 1.163 393 A CA 1.792 53.447 52.037 -0.638 0.000 0.646 393 A CB -0.926 17.413 19.000 -1.102 0.000 0.806 393 A HN 0.481 nan 8.150 nan 0.000 0.448 394 S N -0.999 114.558 115.700 -0.237 0.000 2.406 394 S HA -0.062 4.397 4.470 -0.018 0.000 0.228 394 S C 1.834 176.413 174.600 -0.034 0.000 1.020 394 S CA 1.704 59.920 58.200 0.026 0.000 0.965 394 S CB -0.114 63.153 63.200 0.111 0.000 0.798 394 S HN 0.678 nan 8.310 nan 0.000 0.488 395 T N -0.220 114.127 114.554 -0.344 0.000 3.018 395 T HA 0.122 4.461 4.350 -0.018 0.000 0.246 395 T C 0.615 174.634 174.700 -1.134 0.000 1.026 395 T CA 0.365 62.095 62.100 -0.618 0.000 1.081 395 T CB 0.053 68.515 68.868 -0.676 0.000 0.970 395 T HN 0.341 nan 8.240 nan 0.000 0.475 396 H N 0.669 119.218 119.070 -0.868 0.000 2.475 396 H HA 0.154 4.700 4.556 -0.018 0.000 0.276 396 H C 1.388 176.134 175.328 -0.970 0.000 1.126 396 H CA -0.698 54.690 56.048 -1.101 0.000 1.023 396 H CB -0.319 28.772 29.762 -1.118 0.000 1.669 396 H HN 0.584 nan 8.280 nan 0.000 0.573 397 W N 1.484 122.393 121.300 -0.652 0.000 2.341 397 W HA -0.166 4.484 4.660 -0.018 0.000 0.283 397 W C 1.219 177.580 176.519 -0.263 0.000 1.215 397 W CA 1.055 58.136 57.345 -0.441 0.000 1.211 397 W CB -1.124 28.107 29.460 -0.381 0.000 1.131 397 W HN 0.413 nan 8.180 nan 0.000 0.552 398 H N -0.585 118.038 119.070 -0.745 0.000 2.545 398 H HA 0.024 4.570 4.556 -0.018 0.000 0.282 398 H C 1.270 176.462 175.328 -0.225 0.000 1.020 398 H CA 1.253 56.973 56.048 -0.547 0.000 1.243 398 H CB -0.655 28.587 29.762 -0.867 0.000 1.377 398 H HN 0.039 nan 8.280 nan 0.000 0.581 399 T N 0.924 115.519 114.554 0.070 0.000 3.069 399 T HA 0.231 4.570 4.350 -0.018 0.000 0.252 399 T C 1.106 175.828 174.700 0.036 0.000 1.053 399 T CA -0.302 61.830 62.100 0.053 0.000 0.964 399 T CB -0.007 68.906 68.868 0.077 0.000 1.005 399 T HN 0.293 nan 8.240 nan 0.000 0.532 400 L N 1.428 122.661 121.223 0.017 0.000 2.848 400 L HA 0.452 4.782 4.340 -0.018 0.000 0.240 400 L C 0.931 177.796 176.870 -0.008 0.000 1.232 400 L CA -0.406 54.437 54.840 0.005 0.000 1.031 400 L CB -0.300 41.728 42.059 -0.052 0.000 1.338 400 L HN 0.339 nan 8.230 nan 0.000 0.509 401 G N 0.585 109.390 108.800 0.009 0.000 2.784 401 G HA2 -0.209 3.741 3.960 -0.018 0.000 0.686 401 G HA3 -0.209 3.741 3.960 -0.018 0.000 0.686 401 G C 0.141 175.052 174.900 0.020 0.000 1.156 401 G CA -0.124 44.975 45.100 -0.002 0.000 0.757 401 G HN 0.194 nan 8.290 nan 0.000 0.642 402 K N 0.590 121.000 120.400 0.016 0.000 2.020 402 K HA -0.163 4.147 4.320 -0.018 0.000 0.212 402 K C 2.244 178.865 176.600 0.035 0.000 1.050 402 K CA 2.504 58.812 56.287 0.035 0.000 0.929 402 K CB -0.179 32.330 32.500 0.015 0.000 0.714 402 K HN 0.572 nan 8.250 nan 0.000 0.443 403 N N -0.634 118.072 118.700 0.009 0.000 2.368 403 N HA -0.041 4.689 4.740 -0.018 0.000 0.178 403 N C 1.623 177.132 175.510 -0.001 0.000 1.021 403 N CA 0.649 53.702 53.050 0.005 0.000 0.875 403 N CB 0.152 38.639 38.487 0.001 0.000 1.020 403 N HN -0.097 nan 8.380 nan 0.000 0.433 404 V N 0.794 120.701 119.914 -0.011 0.000 2.343 404 V HA -0.161 3.948 4.120 -0.018 0.000 0.247 404 V C 2.333 178.300 176.094 -0.212 0.000 1.051 404 V CA 2.212 64.470 62.300 -0.070 0.000 1.036 404 V CB -1.180 30.611 31.823 -0.054 0.000 0.654 404 V HN 0.463 nan 8.190 nan 0.000 0.451 405 G N -0.952 107.797 108.800 -0.085 0.000 2.402 405 G HA2 -0.210 3.740 3.960 -0.018 0.000 0.216 405 G HA3 -0.210 3.740 3.960 -0.018 0.000 0.216 405 G C 1.473 176.368 174.900 -0.009 0.000 1.162 405 G CA 0.751 45.857 45.100 0.009 0.000 0.777 405 G HN 0.551 nan 8.290 nan 0.000 0.539 406 E N 0.231 120.415 120.200 -0.026 0.000 2.077 406 E HA -0.119 4.220 4.350 -0.018 0.000 0.193 406 E C 2.707 179.186 176.600 -0.202 0.000 0.989 406 E CA 1.092 57.395 56.400 -0.162 0.000 0.800 406 E CB -0.119 29.540 29.700 -0.068 0.000 0.746 406 E HN 0.411 nan 8.360 nan 0.000 0.452 407 S N 0.610 116.244 115.700 -0.109 0.000 2.348 407 S HA -0.157 4.303 4.470 -0.018 0.000 0.221 407 S C 2.012 176.564 174.600 -0.079 0.000 1.033 407 S CA 0.970 59.154 58.200 -0.027 0.000 1.010 407 S CB -0.234 63.044 63.200 0.130 0.000 0.891 407 S HN 0.197 nan 8.310 nan 0.000 0.442 408 I N 1.429 121.839 120.570 -0.266 0.000 2.335 408 I HA -0.188 3.971 4.170 -0.018 0.000 0.251 408 I C 2.852 178.852 176.117 -0.195 0.000 1.129 408 I CA 1.350 62.481 61.300 -0.282 0.000 1.402 408 I CB -0.381 37.304 38.000 -0.526 0.000 1.069 408 I HN 0.357 nan 8.210 nan 0.000 0.424 409 R N 1.211 121.445 120.500 -0.443 0.000 2.091 409 R HA -0.226 4.103 4.340 -0.018 0.000 0.238 409 R C 2.010 178.107 176.300 -0.339 0.000 1.136 409 R CA 1.941 57.602 56.100 -0.732 0.000 0.959 409 R CB -0.121 29.318 30.300 -1.435 0.000 0.856 409 R HN 0.422 nan 8.270 nan 0.000 0.437 410 E N -1.591 118.493 120.200 -0.195 0.000 2.152 410 E HA -0.122 4.218 4.350 -0.018 0.000 0.192 410 E C -0.363 176.300 176.600 0.105 0.000 0.983 410 E CA 0.980 57.349 56.400 -0.050 0.000 0.818 410 E CB 0.166 29.862 29.700 -0.007 0.000 0.758 410 E HN 0.336 nan 8.360 nan 0.000 0.467 411 Y N -0.288 120.017 120.300 0.009 0.000 2.318 411 Y HA 0.293 4.833 4.550 -0.018 0.000 0.317 411 Y C -1.967 174.054 175.900 0.201 0.000 1.290 411 Y CA -1.474 56.652 58.100 0.043 0.000 1.177 411 Y CB 0.300 38.779 38.460 0.033 0.000 1.307 411 Y HN -0.058 nan 8.280 nan 0.000 0.428 412 F N 2.533 122.030 119.950 -0.755 0.000 2.685 412 F HA 0.883 5.399 4.527 -0.018 0.000 0.315 412 F C -1.683 173.755 175.800 -0.602 0.000 1.126 412 F CA -1.023 56.483 58.000 -0.822 0.000 0.950 412 F CB 2.234 41.045 39.000 -0.314 0.000 1.360 412 F HN 0.517 nan 8.300 nan 0.000 0.469 413 E N 1.379 121.381 120.200 -0.331 0.000 2.331 413 E HA 0.485 4.824 4.350 -0.018 0.000 0.275 413 E C -1.604 175.065 176.600 0.114 0.000 0.895 413 E CA -0.963 55.326 56.400 -0.185 0.000 0.753 413 E CB 2.412 32.072 29.700 -0.067 0.000 1.216 413 E HN 0.549 nan 8.360 nan 0.000 0.434 414 I N 4.741 125.375 120.570 0.108 0.000 2.331 414 I HA 0.369 4.528 4.170 -0.018 0.000 0.292 414 I C -0.040 176.143 176.117 0.110 0.000 0.998 414 I CA -0.332 61.075 61.300 0.177 0.000 1.267 414 I CB 0.551 38.617 38.000 0.109 0.000 1.386 414 I HN 0.473 nan 8.210 nan 0.000 0.476 415 I N 5.147 125.815 120.570 0.163 0.000 2.433 415 I HA 0.402 4.561 4.170 -0.018 0.000 0.292 415 I C 0.094 176.277 176.117 0.109 0.000 1.001 415 I CA -0.222 61.135 61.300 0.096 0.000 1.119 415 I CB 1.967 40.017 38.000 0.083 0.000 1.289 415 I HN 0.481 nan 8.210 nan 0.000 0.438 416 S N 2.747 118.457 115.700 0.018 0.000 2.634 416 S HA 0.872 5.332 4.470 -0.018 0.000 0.296 416 S C 0.337 174.818 174.600 -0.198 0.000 1.104 416 S CA 0.052 58.240 58.200 -0.020 0.000 0.920 416 S CB 1.952 65.150 63.200 -0.004 0.000 1.111 416 S HN 1.132 nan 8.310 nan 0.000 0.493 417 G N 1.769 110.364 108.800 -0.341 0.000 2.566 417 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.280 417 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.280 417 G C 0.483 174.843 174.900 -0.900 0.000 1.225 417 G CA 0.447 45.242 45.100 -0.509 0.000 0.966 417 G HN 0.672 nan 8.290 nan 0.000 0.560 418 E N 0.644 120.572 120.200 -0.454 0.000 2.204 418 E HA -0.112 4.227 4.350 -0.018 0.000 0.195 418 E C 2.550 179.021 176.600 -0.214 0.000 0.990 418 E CA 1.670 57.909 56.400 -0.268 0.000 0.821 418 E CB -0.159 29.512 29.700 -0.049 0.000 0.750 418 E HN 0.572 nan 8.360 nan 0.000 0.477 419 K N 0.745 121.021 120.400 -0.208 0.000 2.062 419 K HA -0.094 4.215 4.320 -0.018 0.000 0.205 419 K C 2.072 178.597 176.600 -0.125 0.000 1.051 419 K CA 0.367 56.585 56.287 -0.115 0.000 0.941 419 K CB -0.344 32.110 32.500 -0.078 0.000 0.719 419 K HN -0.025 nan 8.250 nan 0.000 0.440 420 L N 0.734 121.813 121.223 -0.240 0.000 2.081 420 L HA -0.099 4.231 4.340 -0.018 0.000 0.212 420 L C 1.598 178.467 176.870 -0.001 0.000 1.080 420 L CA 1.697 56.445 54.840 -0.154 0.000 0.754 420 L CB -0.416 41.515 42.059 -0.213 0.000 0.893 420 L HN 0.206 nan 8.230 nan 0.000 0.433 421 F N -0.897 119.048 119.950 -0.008 0.000 2.604 421 F HA -0.067 4.451 4.527 -0.016 0.000 0.298 421 F C 2.050 177.833 175.800 -0.028 0.000 1.131 421 F CA 0.007 57.994 58.000 -0.022 0.000 1.457 421 F CB -0.318 38.677 39.000 -0.009 0.000 1.095 421 F HN 0.055 nan 8.300 nan 0.000 0.574 422 K N 0.235 120.697 120.400 0.104 0.000 2.366 422 K HA -0.013 4.297 4.320 -0.018 0.000 0.198 422 K C 0.524 177.139 176.600 0.024 0.000 1.044 422 K CA 0.496 56.816 56.287 0.055 0.000 0.973 422 K CB 0.031 32.549 32.500 0.030 0.000 0.767 422 K HN 0.187 nan 8.250 nan 0.000 0.475 423 E N 1.395 121.588 120.200 -0.011 0.000 2.318 423 E HA 0.106 4.446 4.350 -0.018 0.000 0.265 423 E C -2.274 174.237 176.600 -0.148 0.000 1.069 423 E CA -2.263 54.078 56.400 -0.098 0.000 0.893 423 E CB 0.585 30.154 29.700 -0.218 0.000 1.076 423 E HN -0.066 nan 8.360 nan 0.000 0.414 424 P HA 0.029 nan 4.420 nan 0.000 0.226 424 P C 0.503 177.679 177.300 -0.207 0.000 1.783 424 P CA 0.244 63.269 63.100 -0.125 0.000 0.980 424 P CB -0.331 31.357 31.700 -0.020 0.000 1.967 425 V N -2.337 117.450 119.914 -0.213 0.000 3.382 425 V HA 0.059 4.168 4.120 -0.018 0.000 0.296 425 V C 1.799 177.840 176.094 -0.089 0.000 1.529 425 V CA 0.654 62.838 62.300 -0.193 0.000 1.048 425 V CB -0.566 31.086 31.823 -0.285 0.000 0.878 425 V HN 0.203 nan 8.190 nan 0.000 0.442 426 T N -0.892 113.625 114.554 -0.063 0.000 2.788 426 T HA -0.022 4.317 4.350 -0.018 0.000 0.268 426 T C 2.001 176.658 174.700 -0.072 0.000 1.044 426 T CA 1.845 63.908 62.100 -0.062 0.000 1.139 426 T CB -0.435 68.393 68.868 -0.067 0.000 0.867 426 T HN 0.852 nan 8.240 nan 0.000 0.454 427 A N 2.038 124.824 122.820 -0.058 0.000 1.877 427 A HA -0.071 4.238 4.320 -0.018 0.000 0.216 427 A C 2.304 179.852 177.584 -0.060 0.000 1.186 427 A CA 1.691 53.697 52.037 -0.051 0.000 0.620 427 A CB -0.692 18.288 19.000 -0.033 0.000 0.822 427 A HN 0.493 nan 8.150 nan 0.000 0.443 428 E N 0.144 120.305 120.200 -0.065 0.000 2.106 428 E HA -0.080 4.259 4.350 -0.018 0.000 0.192 428 E C 1.896 178.448 176.600 -0.080 0.000 0.984 428 E CA 0.793 57.145 56.400 -0.079 0.000 0.806 428 E CB -0.383 29.267 29.700 -0.083 0.000 0.750 428 E HN 0.634 nan 8.360 nan 0.000 0.458 429 L N -0.265 120.918 121.223 -0.067 0.000 2.017 429 L HA -0.229 4.100 4.340 -0.018 0.000 0.208 429 L C 2.315 179.147 176.870 -0.063 0.000 1.073 429 L CA 1.006 55.814 54.840 -0.054 0.000 0.745 429 L CB -0.421 41.621 42.059 -0.029 0.000 0.894 429 L HN 0.272 nan 8.230 nan 0.000 0.432 430 C N -0.315 118.940 119.300 -0.076 0.000 2.413 430 C HA -0.179 4.271 4.460 -0.018 0.000 0.276 430 C C 2.802 177.755 174.990 -0.062 0.000 1.248 430 C CA 1.125 60.099 59.018 -0.074 0.000 1.742 430 C CB -0.615 27.080 27.740 -0.075 0.000 2.017 430 C HN 0.533 nan 8.230 nan 0.000 0.481 431 E N 0.704 120.865 120.200 -0.065 0.000 2.072 431 E HA -0.181 4.158 4.350 -0.018 0.000 0.191 431 E C 2.119 178.681 176.600 -0.063 0.000 0.985 431 E CA 1.237 57.597 56.400 -0.065 0.000 0.801 431 E CB -0.541 29.115 29.700 -0.073 0.000 0.750 431 E HN 0.585 nan 8.360 nan 0.000 0.452 432 M N -0.640 118.920 119.600 -0.066 0.000 2.202 432 M HA -0.140 4.329 4.480 -0.018 0.000 0.262 432 M C 1.491 177.773 176.300 -0.030 0.000 1.063 432 M CA 1.531 56.798 55.300 -0.055 0.000 1.097 432 M CB 0.029 32.592 32.600 -0.063 0.000 1.382 432 M HN 0.195 nan 8.290 nan 0.000 0.413 433 M N -1.024 118.558 119.600 -0.030 0.000 2.495 433 M HA 0.190 4.660 4.480 -0.018 0.000 0.237 433 M C 0.976 177.263 176.300 -0.022 0.000 1.131 433 M CA 0.584 55.873 55.300 -0.017 0.000 1.032 433 M CB 0.352 32.942 32.600 -0.017 0.000 1.513 433 M HN 0.539 nan 8.290 nan 0.000 0.488 434 G N 1.686 110.467 108.800 -0.033 0.000 2.221 434 G HA2 -0.203 3.747 3.960 -0.018 0.000 0.265 434 G HA3 -0.203 3.747 3.960 -0.018 0.000 0.265 434 G C -0.021 174.857 174.900 -0.036 0.000 1.041 434 G CA -0.248 44.831 45.100 -0.035 0.000 0.807 434 G HN 0.327 nan 8.290 nan 0.000 0.502 435 V N 0.307 120.195 119.914 -0.043 0.000 2.599 435 V HA 0.170 4.279 4.120 -0.018 0.000 0.300 435 V C 1.249 177.316 176.094 -0.045 0.000 1.034 435 V CA 0.545 62.818 62.300 -0.045 0.000 1.115 435 V CB 0.918 32.706 31.823 -0.057 0.000 0.934 435 V HN 0.465 nan 8.190 nan 0.000 0.485 436 K N 2.789 123.164 120.400 -0.041 0.000 2.155 436 K HA 0.284 4.593 4.320 -0.018 0.000 0.237 436 K C -0.088 176.485 176.600 -0.044 0.000 1.040 436 K CA -0.636 55.626 56.287 -0.042 0.000 0.912 436 K CB 0.557 33.036 32.500 -0.035 0.000 1.137 436 K HN 0.747 nan 8.250 nan 0.000 0.498 437 D N 0.000 120.371 120.400 -0.048 0.000 6.856 437 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 437 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 437 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683