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 1tfw_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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 K N 0.815 121.196 120.400 -0.032 0.000 3.974 2 K HA -0.122 4.197 4.320 -0.001 0.000 0.280 2 K C 0.132 176.726 176.600 -0.010 0.000 0.949 2 K CA 0.757 57.033 56.287 -0.018 0.000 0.817 2 K CB -1.382 31.111 32.500 -0.011 0.000 1.535 2 K HN 0.520 nan 8.250 nan 0.000 0.444 3 V N 0.947 120.851 119.914 -0.017 0.000 2.453 3 V HA -0.305 3.815 4.120 -0.001 0.000 0.252 3 V C 1.807 177.944 176.094 0.071 0.000 1.068 3 V CA 2.567 64.881 62.300 0.024 0.000 1.070 3 V CB -0.047 31.790 31.823 0.023 0.000 0.664 3 V HN 0.703 nan 8.190 nan 0.000 0.461 4 E N 0.240 120.462 120.200 0.036 0.000 2.110 4 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 4 E C 2.163 178.765 176.600 0.003 0.000 0.988 4 E CA 1.646 58.059 56.400 0.022 0.000 0.804 4 E CB -0.311 29.393 29.700 0.007 0.000 0.745 4 E HN 0.910 nan 8.360 nan 0.000 0.458 5 E N 0.666 120.867 120.200 0.002 0.000 2.072 5 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 5 E C 2.026 178.621 176.600 -0.009 0.000 0.985 5 E CA 1.087 57.482 56.400 -0.008 0.000 0.801 5 E CB -0.290 29.408 29.700 -0.004 0.000 0.750 5 E HN 0.288 nan 8.360 nan 0.000 0.452 6 I N 1.176 121.758 120.570 0.021 0.000 2.226 6 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 6 I C 2.544 178.627 176.117 -0.056 0.000 1.100 6 I CA 1.058 62.386 61.300 0.046 0.000 1.374 6 I CB -0.191 37.906 38.000 0.163 0.000 1.057 6 I HN 0.177 nan 8.210 nan 0.000 0.413 7 L N -0.055 121.134 121.223 -0.056 0.000 2.156 7 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 7 L C 2.447 179.184 176.870 -0.222 0.000 1.095 7 L CA 1.104 55.818 54.840 -0.210 0.000 0.770 7 L CB -0.565 41.443 42.059 -0.084 0.000 0.914 7 L HN 0.256 nan 8.230 nan 0.000 0.439 8 E N 0.505 120.630 120.200 -0.125 0.000 2.051 8 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 8 E C 2.174 178.698 176.600 -0.127 0.000 0.991 8 E CA 1.242 57.576 56.400 -0.109 0.000 0.799 8 E CB 0.096 29.758 29.700 -0.065 0.000 0.748 8 E HN 0.406 nan 8.360 nan 0.000 0.449 9 K N 0.107 120.438 120.400 -0.115 0.000 2.097 9 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 9 K C 2.147 178.646 176.600 -0.167 0.000 1.050 9 K CA 0.848 57.073 56.287 -0.104 0.000 0.938 9 K CB -0.058 32.409 32.500 -0.056 0.000 0.718 9 K HN 0.041 nan 8.250 nan 0.000 0.442 10 A N 1.663 124.301 122.820 -0.303 0.000 1.972 10 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 10 A C 2.118 179.473 177.584 -0.382 0.000 1.169 10 A CA 1.169 52.899 52.037 -0.511 0.000 0.635 10 A CB -0.593 17.634 19.000 -1.289 0.000 0.810 10 A HN 0.156 nan 8.150 nan 0.000 0.446 11 L N -0.610 120.427 121.223 -0.311 0.000 2.083 11 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 11 L C 2.510 179.284 176.870 -0.160 0.000 1.083 11 L CA 1.547 56.252 54.840 -0.226 0.000 0.752 11 L CB -0.591 41.357 42.059 -0.185 0.000 0.899 11 L HN 0.483 nan 8.230 nan 0.000 0.433 12 E N 0.217 120.339 120.200 -0.131 0.000 2.160 12 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 12 E C 2.155 178.710 176.600 -0.074 0.000 0.991 12 E CA 1.045 57.392 56.400 -0.088 0.000 0.810 12 E CB -0.159 29.502 29.700 -0.066 0.000 0.742 12 E HN 0.527 nan 8.360 nan 0.000 0.466 13 L N 0.034 121.207 121.223 -0.083 0.000 2.478 13 L HA -0.030 4.309 4.340 -0.001 0.000 0.223 13 L C 2.006 178.844 176.870 -0.053 0.000 1.140 13 L CA 0.234 55.045 54.840 -0.048 0.000 0.842 13 L CB 0.239 42.282 42.059 -0.027 0.000 0.953 13 L HN 0.007 nan 8.230 nan 0.000 0.452 14 V N -1.079 118.778 119.914 -0.095 0.000 3.431 14 V HA 0.228 4.348 4.120 -0.001 0.000 0.255 14 V C 0.830 176.832 176.094 -0.153 0.000 1.403 14 V CA -0.134 62.100 62.300 -0.110 0.000 1.101 14 V CB 1.028 32.772 31.823 -0.132 0.000 0.891 14 V HN 0.046 nan 8.190 nan 0.000 0.446 15 I N 3.062 123.534 120.570 -0.163 0.000 2.441 15 I HA 0.267 4.437 4.170 -0.001 0.000 0.287 15 I C -2.193 173.811 176.117 -0.188 0.000 1.049 15 I CA -1.711 59.462 61.300 -0.212 0.000 1.381 15 I CB 1.102 38.995 38.000 -0.178 0.000 1.409 15 I HN 0.147 nan 8.210 nan 0.000 0.523 16 P HA -0.046 nan 4.420 nan 0.000 0.265 16 P C -0.582 176.686 177.300 -0.053 0.000 1.193 16 P CA -0.026 62.992 63.100 -0.136 0.000 0.765 16 P CB 0.407 31.980 31.700 -0.211 0.000 0.823 17 D N 2.435 122.844 120.400 0.015 0.000 2.358 17 D HA -0.019 4.620 4.640 -0.001 0.000 0.244 17 D C 0.820 177.152 176.300 0.054 0.000 1.163 17 D CA -0.104 53.909 54.000 0.022 0.000 0.945 17 D CB 0.841 41.658 40.800 0.027 0.000 1.152 17 D HN 0.226 nan 8.370 nan 0.000 0.451 18 E N 0.458 120.682 120.200 0.041 0.000 2.147 18 E HA -0.215 4.135 4.350 -0.001 0.000 0.199 18 E C 1.673 178.319 176.600 0.076 0.000 1.005 18 E CA 1.423 57.856 56.400 0.054 0.000 0.810 18 E CB 0.127 29.848 29.700 0.035 0.000 0.736 18 E HN 0.457 nan 8.360 nan 0.000 0.460 19 E N 0.376 120.618 120.200 0.071 0.000 2.072 19 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 19 E C 2.054 178.716 176.600 0.103 0.000 0.982 19 E CA 0.800 57.244 56.400 0.073 0.000 0.803 19 E CB -0.120 29.615 29.700 0.058 0.000 0.755 19 E HN 0.407 nan 8.360 nan 0.000 0.453 20 E N 0.703 120.985 120.200 0.135 0.000 2.072 20 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 20 E C 2.171 178.938 176.600 0.278 0.000 0.985 20 E CA 0.819 57.338 56.400 0.198 0.000 0.801 20 E CB 0.253 30.102 29.700 0.249 0.000 0.750 20 E HN -0.030 nan 8.360 nan 0.000 0.452 21 V N 1.128 121.223 119.914 0.302 0.000 2.261 21 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 21 V C 2.583 178.815 176.094 0.230 0.000 1.047 21 V CA 2.280 64.794 62.300 0.357 0.000 1.015 21 V CB -0.620 31.356 31.823 0.256 0.000 0.642 21 V HN 0.286 nan 8.190 nan 0.000 0.446 22 R N 0.694 121.281 120.500 0.146 0.000 2.091 22 R HA -0.252 4.088 4.340 -0.001 0.000 0.238 22 R C 2.374 178.720 176.300 0.077 0.000 1.136 22 R CA 2.325 58.483 56.100 0.097 0.000 0.959 22 R CB -0.387 29.954 30.300 0.069 0.000 0.856 22 R HN 0.542 nan 8.270 nan 0.000 0.437 23 K N -0.646 119.797 120.400 0.072 0.000 2.103 23 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 23 K C 1.898 178.490 176.600 -0.014 0.000 1.048 23 K CA 1.770 58.075 56.287 0.030 0.000 0.930 23 K CB -0.408 32.112 32.500 0.034 0.000 0.716 23 K HN 0.354 nan 8.250 nan 0.000 0.444 24 G N 0.892 109.692 108.800 0.000 0.000 2.402 24 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 24 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 24 G C 1.412 176.288 174.900 -0.040 0.000 1.162 24 G CA 0.202 45.216 45.100 -0.143 0.000 0.777 24 G HN 0.186 nan 8.290 nan 0.000 0.539 25 R N 0.635 121.204 120.500 0.114 0.000 2.075 25 R HA -0.012 4.328 4.340 -0.001 0.000 0.232 25 R C 2.340 178.657 176.300 0.028 0.000 1.126 25 R CA 1.186 57.352 56.100 0.109 0.000 0.963 25 R CB -0.493 29.868 30.300 0.101 0.000 0.858 25 R HN 0.494 nan 8.270 nan 0.000 0.435 26 E N 0.771 120.980 120.200 0.014 0.000 2.106 26 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 26 E C 2.061 178.647 176.600 -0.024 0.000 0.984 26 E CA 1.078 57.477 56.400 -0.002 0.000 0.806 26 E CB -0.080 29.622 29.700 0.003 0.000 0.750 26 E HN 0.318 nan 8.360 nan 0.000 0.458 27 A N 1.536 124.324 122.820 -0.054 0.000 1.877 27 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 27 A C 2.095 179.643 177.584 -0.060 0.000 1.186 27 A CA 1.581 53.573 52.037 -0.075 0.000 0.620 27 A CB -0.474 18.447 19.000 -0.131 0.000 0.822 27 A HN 0.250 nan 8.150 nan 0.000 0.443 28 E N -0.082 120.065 120.200 -0.088 0.000 2.058 28 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 28 E C 1.925 178.499 176.600 -0.045 0.000 0.997 28 E CA 1.652 58.003 56.400 -0.082 0.000 0.801 28 E CB -0.171 29.463 29.700 -0.109 0.000 0.746 28 E HN 0.749 nan 8.360 nan 0.000 0.450 29 E N 0.030 120.212 120.200 -0.030 0.000 2.077 29 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 29 E C 2.055 178.662 176.600 0.011 0.000 0.989 29 E CA 1.304 57.700 56.400 -0.006 0.000 0.800 29 E CB -0.047 29.653 29.700 -0.001 0.000 0.746 29 E HN 0.184 nan 8.360 nan 0.000 0.452 30 E N 0.931 121.133 120.200 0.003 0.000 2.051 30 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 30 E C 1.895 178.498 176.600 0.005 0.000 0.991 30 E CA 0.675 57.076 56.400 0.002 0.000 0.799 30 E CB -0.247 29.448 29.700 -0.009 0.000 0.748 30 E HN 0.124 nan 8.360 nan 0.000 0.449 31 L N 0.953 122.185 121.223 0.016 0.000 2.012 31 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 31 L C 2.246 179.123 176.870 0.011 0.000 1.073 31 L CA 1.859 56.710 54.840 0.017 0.000 0.748 31 L CB -0.532 41.578 42.059 0.086 0.000 0.891 31 L HN 0.073 nan 8.230 nan 0.000 0.431 32 R N -1.061 119.501 120.500 0.103 0.000 2.083 32 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 32 R C 2.468 178.812 176.300 0.073 0.000 1.137 32 R CA 1.632 57.807 56.100 0.126 0.000 0.951 32 R CB -0.442 29.971 30.300 0.188 0.000 0.851 32 R HN 0.350 nan 8.270 nan 0.000 0.434 33 R N 0.867 121.396 120.500 0.048 0.000 2.091 33 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 33 R C 2.202 178.512 176.300 0.016 0.000 1.136 33 R CA 1.594 57.715 56.100 0.036 0.000 0.959 33 R CB -0.012 30.301 30.300 0.023 0.000 0.856 33 R HN 0.204 nan 8.270 nan 0.000 0.437 34 R N -0.083 120.410 120.500 -0.011 0.000 2.090 34 R HA -0.045 4.295 4.340 -0.001 0.000 0.228 34 R C 2.411 178.683 176.300 -0.047 0.000 1.110 34 R CA 1.029 57.111 56.100 -0.029 0.000 0.973 34 R CB -0.234 30.040 30.300 -0.044 0.000 0.869 34 R HN 0.215 nan 8.270 nan 0.000 0.440 35 L N 0.648 121.814 121.223 -0.096 0.000 2.056 35 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 35 L C 1.591 178.482 176.870 0.035 0.000 1.078 35 L CA 1.167 55.927 54.840 -0.133 0.000 0.749 35 L CB -0.315 41.439 42.059 -0.508 0.000 0.901 35 L HN 0.100 nan 8.230 nan 0.000 0.433 36 D N -0.246 120.212 120.400 0.096 0.000 2.219 36 D HA -0.167 4.472 4.640 -0.001 0.000 0.205 36 D C 2.087 178.425 176.300 0.063 0.000 0.970 36 D CA 0.822 54.898 54.000 0.127 0.000 0.851 36 D CB 0.001 40.878 40.800 0.129 0.000 0.943 36 D HN 0.332 nan 8.370 nan 0.000 0.488 37 E N -0.182 120.040 120.200 0.036 0.000 2.153 37 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 37 E C 1.672 178.282 176.600 0.017 0.000 0.988 37 E CA 0.466 56.879 56.400 0.021 0.000 0.811 37 E CB 0.069 29.775 29.700 0.010 0.000 0.746 37 E HN 0.317 nan 8.360 nan 0.000 0.466 38 L N -0.664 120.568 121.223 0.015 0.000 2.591 38 L HA 0.166 4.505 4.340 -0.001 0.000 0.228 38 L C 1.297 178.179 176.870 0.020 0.000 1.133 38 L CA 0.252 55.098 54.840 0.011 0.000 0.880 38 L CB 0.064 42.121 42.059 -0.005 0.000 1.033 38 L HN 0.194 nan 8.230 nan 0.000 0.450 39 G N 0.971 109.790 108.800 0.032 0.000 2.198 39 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.260 39 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 39 G C 0.099 175.008 174.900 0.014 0.000 1.025 39 G CA 0.469 45.584 45.100 0.026 0.000 0.769 39 G HN 0.194 nan 8.290 nan 0.000 0.507 40 V N -0.188 119.749 119.914 0.039 0.000 2.743 40 V HA 0.530 4.650 4.120 -0.001 0.000 0.301 40 V C 0.610 176.718 176.094 0.022 0.000 1.057 40 V CA -0.772 61.527 62.300 -0.001 0.000 1.006 40 V CB 1.543 33.358 31.823 -0.014 0.000 1.024 40 V HN 0.368 nan 8.190 nan 0.000 0.473 41 E N 4.603 124.730 120.200 -0.121 0.000 2.283 41 E HA 0.479 4.829 4.350 -0.001 0.000 0.278 41 E C -1.665 174.860 176.600 -0.124 0.000 1.027 41 E CA -0.106 56.180 56.400 -0.190 0.000 0.843 41 E CB 1.478 31.038 29.700 -0.233 0.000 1.062 41 E HN 0.649 nan 8.360 nan 0.000 0.401 42 Y N -1.458 118.753 120.300 -0.149 0.000 2.677 42 Y HA 0.578 5.128 4.550 -0.001 0.000 0.334 42 Y C -1.619 174.221 175.900 -0.100 0.000 1.196 42 Y CA -1.246 56.761 58.100 -0.155 0.000 1.059 42 Y CB 0.730 39.068 38.460 -0.204 0.000 1.315 42 Y HN 0.109 nan 8.280 nan 0.000 0.455 43 V N 1.285 121.255 119.914 0.094 0.000 2.686 43 V HA 0.470 4.590 4.120 -0.001 0.000 0.306 43 V C -1.041 175.071 176.094 0.029 0.000 1.065 43 V CA -0.970 61.373 62.300 0.071 0.000 0.894 43 V CB 1.659 33.477 31.823 -0.008 0.000 1.004 43 V HN 0.696 nan 8.190 nan 0.000 0.424 44 F N 3.836 123.845 119.950 0.099 0.000 2.438 44 F HA 0.623 5.149 4.527 -0.001 0.000 0.356 44 F C 0.564 176.200 175.800 -0.272 0.000 1.099 44 F CA -0.046 57.968 58.000 0.022 0.000 1.185 44 F CB 1.539 40.596 39.000 0.096 0.000 1.115 44 F HN 0.524 nan 8.300 nan 0.000 0.526 45 V N 0.602 120.421 119.914 -0.159 0.000 3.164 45 V HA 1.053 5.173 4.120 -0.001 0.000 0.313 45 V C 0.180 176.193 176.094 -0.136 0.000 1.188 45 V CA -0.435 61.546 62.300 -0.531 0.000 1.058 45 V CB 1.018 32.532 31.823 -0.516 0.000 1.110 45 V HN 1.260 nan 8.190 nan 0.000 0.453 46 G N 0.399 109.180 108.800 -0.032 0.000 2.725 46 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.220 46 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.220 46 G C 0.683 175.725 174.900 0.237 0.000 1.357 46 G CA 0.575 45.759 45.100 0.139 0.000 0.866 46 G HN 1.749 nan 8.290 nan 0.000 0.548 47 S N -1.489 114.375 115.700 0.273 0.000 2.383 47 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 47 S C 1.928 176.769 174.600 0.401 0.000 1.030 47 S CA 2.430 60.837 58.200 0.346 0.000 1.002 47 S CB -0.430 63.007 63.200 0.394 0.000 0.829 47 S HN 0.863 nan 8.310 nan 0.000 0.467 48 Y N 2.008 122.419 120.300 0.186 0.000 2.145 48 Y HA -0.074 4.476 4.550 -0.001 0.000 0.286 48 Y C 2.351 178.346 175.900 0.159 0.000 1.145 48 Y CA 1.323 59.445 58.100 0.036 0.000 1.148 48 Y CB -0.970 37.358 38.460 -0.219 0.000 0.981 48 Y HN 0.252 nan 8.280 nan 0.000 0.507 49 A N 0.348 123.221 122.820 0.089 0.000 1.972 49 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 49 A C 2.177 179.831 177.584 0.117 0.000 1.169 49 A CA 1.696 53.767 52.037 0.057 0.000 0.635 49 A CB -0.485 18.592 19.000 0.130 0.000 0.810 49 A HN 0.552 nan 8.150 nan 0.000 0.446 50 R N -1.148 119.472 120.500 0.200 0.000 2.334 50 R HA 0.119 4.459 4.340 -0.001 0.000 0.216 50 R C 0.268 176.648 176.300 0.134 0.000 0.905 50 R CA 0.402 56.611 56.100 0.181 0.000 1.064 50 R CB -0.185 30.249 30.300 0.223 0.000 1.046 50 R HN 0.698 nan 8.270 nan 0.000 0.508 51 N N 1.166 119.968 118.700 0.170 0.000 2.758 51 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 51 N C -0.125 175.448 175.510 0.105 0.000 1.076 51 N CA 0.843 54.008 53.050 0.193 0.000 0.696 51 N CB -0.437 38.084 38.487 0.058 0.000 0.979 51 N HN 0.369 nan 8.380 nan 0.000 0.550 52 T N -3.248 111.436 114.554 0.216 0.000 3.084 52 T HA 0.202 4.552 4.350 -0.001 0.000 0.270 52 T C 0.336 175.136 174.700 0.167 0.000 1.008 52 T CA -0.420 61.759 62.100 0.131 0.000 0.900 52 T CB -0.417 68.552 68.868 0.169 0.000 1.084 52 T HN 0.418 nan 8.240 nan 0.000 0.538 53 W N 1.594 122.958 121.300 0.106 0.000 2.202 53 W HA 0.695 5.355 4.660 -0.001 0.000 0.332 53 W C -0.695 175.879 176.519 0.092 0.000 1.263 53 W CA -1.670 55.753 57.345 0.130 0.000 1.223 53 W CB 0.343 29.912 29.460 0.181 0.000 1.128 53 W HN -0.068 nan 8.180 nan 0.000 0.573 54 L N 4.233 125.531 121.223 0.125 0.000 2.395 54 L HA 0.231 4.571 4.340 -0.001 0.000 0.269 54 L C 0.792 177.667 176.870 0.009 0.000 1.133 54 L CA -0.683 54.145 54.840 -0.020 0.000 0.812 54 L CB 0.644 42.729 42.059 0.045 0.000 1.125 54 L HN 0.623 nan 8.230 nan 0.000 0.452 55 K N 2.448 122.806 120.400 -0.070 0.000 2.491 55 K HA 0.198 4.517 4.320 -0.001 0.000 0.279 55 K C 0.921 177.596 176.600 0.127 0.000 1.026 55 K CA 1.138 57.436 56.287 0.019 0.000 1.070 55 K CB -0.178 32.312 32.500 -0.018 0.000 0.887 55 K HN 0.863 nan 8.250 nan 0.000 0.481 56 G N 2.426 111.347 108.800 0.201 0.000 2.195 56 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.246 56 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.246 56 G C 0.152 175.186 174.900 0.223 0.000 0.984 56 G CA 0.299 45.511 45.100 0.186 0.000 0.633 56 G HN 0.563 nan 8.290 nan 0.000 0.525 57 S N 0.253 116.150 115.700 0.328 0.000 2.457 57 S HA 0.473 4.942 4.470 -0.001 0.000 0.237 57 S C 0.020 174.800 174.600 0.299 0.000 1.213 57 S CA -0.369 58.017 58.200 0.310 0.000 1.218 57 S CB 0.773 64.167 63.200 0.323 0.000 0.922 57 S HN 0.714 nan 8.310 nan 0.000 0.488 58 L N 3.076 124.398 121.223 0.165 0.000 2.418 58 L HA 0.463 4.803 4.340 -0.001 0.000 0.274 58 L C 0.047 176.817 176.870 -0.167 0.000 1.135 58 L CA 0.886 55.599 54.840 -0.212 0.000 0.870 58 L CB 0.158 42.126 42.059 -0.151 0.000 1.154 58 L HN 0.356 nan 8.230 nan 0.000 0.462 59 E N 5.001 125.057 120.200 -0.241 0.000 2.347 59 E HA 0.350 4.700 4.350 -0.001 0.000 0.285 59 E C -1.581 174.927 176.600 -0.152 0.000 0.925 59 E CA -0.609 55.715 56.400 -0.127 0.000 0.779 59 E CB 1.283 31.002 29.700 0.031 0.000 1.233 59 E HN 0.654 nan 8.360 nan 0.000 0.414 60 I N 3.186 123.654 120.570 -0.170 0.000 2.353 60 I HA 0.290 4.460 4.170 -0.001 0.000 0.293 60 I C -0.611 175.535 176.117 0.049 0.000 0.992 60 I CA -0.568 60.676 61.300 -0.093 0.000 1.268 60 I CB 1.178 39.077 38.000 -0.169 0.000 1.387 60 I HN 0.337 nan 8.210 nan 0.000 0.478 61 D N 6.260 126.743 120.400 0.137 0.000 2.408 61 D HA 0.382 5.021 4.640 -0.001 0.000 0.243 61 D C -0.744 175.595 176.300 0.066 0.000 1.075 61 D CA -0.166 53.914 54.000 0.132 0.000 0.832 61 D CB 2.492 43.411 40.800 0.199 0.000 1.162 61 D HN 0.026 nan 8.370 nan 0.000 0.515 62 V N 3.085 122.964 119.914 -0.058 0.000 2.409 62 V HA 0.365 4.485 4.120 -0.001 0.000 0.291 62 V C -0.497 175.579 176.094 -0.030 0.000 1.020 62 V CA -0.774 61.377 62.300 -0.249 0.000 0.848 62 V CB 0.952 32.456 31.823 -0.530 0.000 0.990 62 V HN 0.308 nan 8.190 nan 0.000 0.430 63 F N 4.855 124.689 119.950 -0.193 0.000 2.405 63 F HA 0.552 5.078 4.527 -0.001 0.000 0.355 63 F C 0.242 175.977 175.800 -0.108 0.000 1.121 63 F CA -0.856 57.069 58.000 -0.126 0.000 1.112 63 F CB 1.367 40.299 39.000 -0.114 0.000 1.126 63 F HN 0.250 nan 8.300 nan 0.000 0.481 64 L N 5.387 126.576 121.223 -0.057 0.000 2.281 64 L HA 0.332 4.672 4.340 -0.001 0.000 0.285 64 L C -0.490 176.283 176.870 -0.162 0.000 1.074 64 L CA -0.399 54.368 54.840 -0.122 0.000 0.817 64 L CB 0.628 42.611 42.059 -0.127 0.000 1.168 64 L HN 0.421 nan 8.230 nan 0.000 0.434 65 L N 4.518 125.583 121.223 -0.263 0.000 2.259 65 L HA 0.415 4.754 4.340 -0.001 0.000 0.288 65 L C -0.495 176.146 176.870 -0.382 0.000 1.051 65 L CA -0.082 54.637 54.840 -0.202 0.000 0.824 65 L CB 0.251 42.221 42.059 -0.148 0.000 1.206 65 L HN 0.392 nan 8.230 nan 0.000 0.429 66 F N 3.489 123.319 119.950 -0.200 0.000 2.432 66 F HA 0.499 5.026 4.527 -0.001 0.000 0.329 66 F C -1.821 173.795 175.800 -0.307 0.000 1.076 66 F CA -2.430 55.355 58.000 -0.359 0.000 1.018 66 F CB 0.967 39.724 39.000 -0.405 0.000 1.201 66 F HN 0.274 nan 8.300 nan 0.000 0.489 67 P HA -0.016 nan 4.420 nan 0.000 0.266 67 P C 0.413 177.764 177.300 0.085 0.000 1.195 67 P CA 0.211 63.190 63.100 -0.202 0.000 0.768 67 P CB 0.592 32.089 31.700 -0.338 0.000 0.838 68 E N 1.615 121.877 120.200 0.103 0.000 2.265 68 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 68 E C 0.799 177.401 176.600 0.004 0.000 0.996 68 E CA 1.105 57.499 56.400 -0.010 0.000 0.832 68 E CB 0.079 29.728 29.700 -0.085 0.000 0.756 68 E HN 0.438 nan 8.360 nan 0.000 0.491 69 E N -0.232 120.056 120.200 0.146 0.000 2.274 69 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 69 E C -0.077 176.747 176.600 0.373 0.000 0.996 69 E CA 0.259 56.782 56.400 0.204 0.000 0.840 69 E CB -0.120 29.705 29.700 0.208 0.000 0.772 69 E HN 0.120 nan 8.360 nan 0.000 0.491 70 F N 1.845 121.911 119.950 0.192 0.000 2.553 70 F HA 0.036 4.562 4.527 -0.001 0.000 0.356 70 F C 1.348 177.282 175.800 0.223 0.000 1.142 70 F CA -1.177 56.934 58.000 0.186 0.000 1.322 70 F CB 0.242 39.342 39.000 0.166 0.000 1.126 70 F HN -0.157 nan 8.300 nan 0.000 0.599 71 S N 2.502 118.335 115.700 0.222 0.000 2.614 71 S HA 0.221 4.691 4.470 -0.001 0.000 0.265 71 S C 1.087 175.798 174.600 0.184 0.000 1.303 71 S CA -0.707 57.597 58.200 0.174 0.000 1.000 71 S CB 0.976 64.208 63.200 0.052 0.000 0.935 71 S HN 0.647 nan 8.310 nan 0.000 0.551 72 K N 0.815 121.331 120.400 0.194 0.000 2.103 72 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 72 K C 2.047 178.665 176.600 0.030 0.000 1.048 72 K CA 1.991 58.366 56.287 0.147 0.000 0.930 72 K CB -0.248 32.344 32.500 0.154 0.000 0.716 72 K HN 0.693 nan 8.250 nan 0.000 0.444 73 E N 0.698 120.904 120.200 0.011 0.000 2.077 73 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 73 E C 1.776 178.327 176.600 -0.081 0.000 0.989 73 E CA 1.258 57.641 56.400 -0.029 0.000 0.800 73 E CB 0.023 29.709 29.700 -0.024 0.000 0.746 73 E HN 0.304 nan 8.360 nan 0.000 0.452 74 E N 0.365 120.503 120.200 -0.103 0.000 2.077 74 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 74 E C 2.022 178.465 176.600 -0.261 0.000 0.989 74 E CA 0.629 56.920 56.400 -0.181 0.000 0.800 74 E CB -0.079 29.455 29.700 -0.278 0.000 0.746 74 E HN 0.158 nan 8.360 nan 0.000 0.452 75 L N 0.813 121.846 121.223 -0.317 0.000 2.013 75 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 75 L C 2.693 179.260 176.870 -0.505 0.000 1.073 75 L CA 1.747 56.176 54.840 -0.685 0.000 0.753 75 L CB -0.736 40.919 42.059 -0.673 0.000 0.890 75 L HN 0.198 nan 8.230 nan 0.000 0.432 76 R N 0.182 120.538 120.500 -0.241 0.000 2.073 76 R HA -0.220 4.119 4.340 -0.001 0.000 0.234 76 R C 2.172 178.395 176.300 -0.127 0.000 1.134 76 R CA 1.916 57.936 56.100 -0.133 0.000 0.952 76 R CB -0.160 30.111 30.300 -0.049 0.000 0.850 76 R HN 0.360 nan 8.270 nan 0.000 0.433 77 E N -0.384 119.742 120.200 -0.124 0.000 2.072 77 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 77 E C 2.131 178.689 176.600 -0.071 0.000 0.985 77 E CA 0.826 57.174 56.400 -0.086 0.000 0.801 77 E CB 0.182 29.835 29.700 -0.078 0.000 0.750 77 E HN 0.216 nan 8.360 nan 0.000 0.452 78 R N -0.316 120.129 120.500 -0.093 0.000 2.066 78 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 78 R C 2.365 178.734 176.300 0.115 0.000 1.131 78 R CA 1.259 57.382 56.100 0.038 0.000 0.955 78 R CB -1.174 29.206 30.300 0.133 0.000 0.851 78 R HN 0.276 nan 8.270 nan 0.000 0.432 79 G N 1.207 110.020 108.800 0.023 0.000 2.421 79 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 79 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 79 G C 1.436 176.339 174.900 0.005 0.000 1.171 79 G CA 0.271 45.431 45.100 0.100 0.000 0.775 79 G HN 0.112 nan 8.290 nan 0.000 0.543 80 L N 0.751 121.947 121.223 -0.044 0.000 2.042 80 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 80 L C 2.743 179.544 176.870 -0.115 0.000 1.076 80 L CA 1.606 56.398 54.840 -0.081 0.000 0.749 80 L CB -0.756 41.258 42.059 -0.074 0.000 0.893 80 L HN 0.328 nan 8.230 nan 0.000 0.432 81 E N -0.560 119.595 120.200 -0.075 0.000 2.058 81 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 81 E C 2.316 178.866 176.600 -0.084 0.000 0.997 81 E CA 1.559 57.912 56.400 -0.078 0.000 0.801 81 E CB -0.204 29.479 29.700 -0.029 0.000 0.746 81 E HN 0.458 nan 8.360 nan 0.000 0.450 82 I N 0.559 121.105 120.570 -0.039 0.000 2.202 82 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 82 I C 2.560 178.618 176.117 -0.097 0.000 1.091 82 I CA 1.157 62.429 61.300 -0.046 0.000 1.368 82 I CB -0.547 37.450 38.000 -0.006 0.000 1.058 82 I HN 0.166 nan 8.210 nan 0.000 0.410 83 G N 0.916 109.652 108.800 -0.107 0.000 2.459 83 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 83 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 83 G C 1.708 176.482 174.900 -0.209 0.000 1.183 83 G CA 0.720 45.739 45.100 -0.136 0.000 0.776 83 G HN 0.308 nan 8.290 nan 0.000 0.552 84 K N 0.582 120.777 120.400 -0.342 0.000 2.209 84 K HA 0.049 4.369 4.320 -0.001 0.000 0.204 84 K C 2.731 179.147 176.600 -0.306 0.000 1.048 84 K CA 0.873 56.791 56.287 -0.616 0.000 0.940 84 K CB -0.120 31.913 32.500 -0.779 0.000 0.729 84 K HN 0.310 nan 8.250 nan 0.000 0.451 85 A N 0.435 123.146 122.820 -0.181 0.000 2.123 85 A HA -0.004 4.316 4.320 -0.001 0.000 0.214 85 A C 1.942 179.483 177.584 -0.072 0.000 1.152 85 A CA 0.667 52.645 52.037 -0.099 0.000 0.728 85 A CB 0.229 19.185 19.000 -0.075 0.000 0.814 85 A HN 0.118 nan 8.150 nan 0.000 0.464 86 V N -0.476 119.386 119.914 -0.087 0.000 3.661 86 V HA 0.334 4.454 4.120 -0.001 0.000 0.271 86 V C 0.145 176.204 176.094 -0.058 0.000 1.315 86 V CA 0.277 62.531 62.300 -0.077 0.000 1.072 86 V CB 0.008 31.764 31.823 -0.110 0.000 0.830 86 V HN 0.408 nan 8.190 nan 0.000 0.443 87 L N -0.190 121.010 121.223 -0.039 0.000 2.331 87 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 87 L C 0.925 177.817 176.870 0.037 0.000 1.022 87 L CA -0.701 54.134 54.840 -0.007 0.000 0.812 87 L CB 1.422 43.488 42.059 0.012 0.000 1.257 87 L HN 0.016 nan 8.230 nan 0.000 0.435 88 D N 0.351 120.761 120.400 0.017 0.000 2.084 88 D HA -0.072 4.568 4.640 -0.001 0.000 0.196 88 D C 0.768 177.092 176.300 0.039 0.000 0.985 88 D CA 1.325 55.336 54.000 0.020 0.000 0.826 88 D CB 0.194 40.990 40.800 -0.006 0.000 0.978 88 D HN 0.570 nan 8.370 nan 0.000 0.456 89 S N -1.066 114.649 115.700 0.024 0.000 2.599 89 S HA 0.645 5.115 4.470 -0.001 0.000 0.294 89 S C -0.827 173.797 174.600 0.040 0.000 1.094 89 S CA -0.921 57.270 58.200 -0.014 0.000 0.931 89 S CB 2.178 65.338 63.200 -0.066 0.000 1.093 89 S HN 0.298 nan 8.310 nan 0.000 0.488 90 Y N -1.402 118.870 120.300 -0.046 0.000 2.655 90 Y HA 0.860 5.409 4.550 -0.001 0.000 0.336 90 Y C -1.389 174.497 175.900 -0.024 0.000 1.154 90 Y CA -1.067 57.003 58.100 -0.051 0.000 1.055 90 Y CB 1.035 39.464 38.460 -0.051 0.000 1.295 90 Y HN 0.947 nan 8.280 nan 0.000 0.465 91 E N 1.437 121.762 120.200 0.207 0.000 2.378 91 E HA 0.524 4.874 4.350 -0.001 0.000 0.283 91 E C -1.996 174.659 176.600 0.091 0.000 0.979 91 E CA -0.865 55.602 56.400 0.112 0.000 0.795 91 E CB 2.532 32.254 29.700 0.037 0.000 1.221 91 E HN 0.676 nan 8.360 nan 0.000 0.428 92 I N 2.012 122.604 120.570 0.038 0.000 2.359 92 I HA 0.478 4.647 4.170 -0.001 0.000 0.294 92 I C 0.182 176.207 176.117 -0.153 0.000 0.987 92 I CA -0.490 60.773 61.300 -0.061 0.000 1.225 92 I CB 1.128 39.127 38.000 -0.002 0.000 1.366 92 I HN 0.383 nan 8.210 nan 0.000 0.466 93 R N 3.843 124.143 120.500 -0.334 0.000 2.905 93 R HA 0.624 4.964 4.340 -0.001 0.000 0.260 93 R C -1.395 174.862 176.300 -0.072 0.000 1.086 93 R CA -1.045 54.869 56.100 -0.310 0.000 0.978 93 R CB 1.452 31.433 30.300 -0.533 0.000 1.215 93 R HN 0.414 nan 8.270 nan 0.000 0.480 94 Y N -0.830 119.460 120.300 -0.017 0.000 2.507 94 Y HA -0.263 4.287 4.550 -0.001 0.000 0.022 94 Y C -1.056 174.868 175.900 0.041 0.000 1.702 94 Y CA 0.395 58.551 58.100 0.092 0.000 1.419 94 Y CB -0.016 38.597 38.460 0.254 0.000 2.064 94 Y HN 0.772 nan 8.280 nan 0.000 0.254 95 A N 2.315 125.371 122.820 0.395 0.000 2.422 95 A HA 0.792 5.111 4.320 -0.001 0.000 0.302 95 A C 0.046 177.701 177.584 0.119 0.000 1.041 95 A CA 0.513 52.660 52.037 0.184 0.000 0.708 95 A CB 1.877 20.944 19.000 0.112 0.000 1.257 95 A HN 1.194 nan 8.150 nan 0.000 0.414 96 E N 0.807 121.009 120.200 0.004 0.000 3.478 96 E HA -0.159 4.191 4.350 -0.001 0.000 0.163 96 E C -0.756 175.726 176.600 -0.196 0.000 0.886 96 E CA 0.125 56.436 56.400 -0.148 0.000 2.671 96 E CB -0.858 28.693 29.700 -0.248 0.000 1.496 96 E HN 0.596 nan 8.360 nan 0.000 0.612 97 H N 2.510 121.509 119.070 -0.120 0.000 2.746 97 H HA 0.511 5.066 4.556 -0.001 0.000 0.269 97 H C -2.407 172.888 175.328 -0.054 0.000 1.248 97 H CA -2.139 53.833 56.048 -0.126 0.000 1.258 97 H CB 0.351 30.002 29.762 -0.185 0.000 1.441 97 H HN 0.127 nan 8.280 nan 0.000 0.508 98 P HA -0.008 nan 4.420 nan 0.000 0.265 98 P C -0.258 177.137 177.300 0.157 0.000 1.193 98 P CA 0.240 63.433 63.100 0.156 0.000 0.765 98 P CB 0.235 31.977 31.700 0.069 0.000 0.823 99 Y N 0.866 121.208 120.300 0.070 0.000 2.621 99 Y HA 0.740 5.290 4.550 -0.001 0.000 0.334 99 Y C -0.984 174.943 175.900 0.045 0.000 1.074 99 Y CA -1.583 56.524 58.100 0.012 0.000 1.149 99 Y CB 0.866 39.319 38.460 -0.012 0.000 1.302 99 Y HN 0.017 nan 8.280 nan 0.000 0.501 100 V N 2.290 122.231 119.914 0.045 0.000 2.398 100 V HA 0.253 4.372 4.120 -0.001 0.000 0.286 100 V C -0.896 175.268 176.094 0.116 0.000 1.026 100 V CA -0.498 61.794 62.300 -0.014 0.000 0.868 100 V CB 0.517 32.324 31.823 -0.027 0.000 0.982 100 V HN 0.939 nan 8.190 nan 0.000 0.443 101 H N 2.904 121.954 119.070 -0.033 0.000 2.457 101 H HA 0.819 5.374 4.556 -0.001 0.000 0.335 101 H C 0.099 175.470 175.328 0.072 0.000 1.115 101 H CA 0.562 56.656 56.048 0.077 0.000 1.219 101 H CB 1.710 31.514 29.762 0.069 0.000 1.471 101 H HN 0.878 nan 8.280 nan 0.000 0.491 102 G N 2.123 110.617 108.800 -0.509 0.000 2.570 102 G HA2 0.427 4.386 3.960 -0.001 0.000 0.310 102 G HA3 0.427 4.386 3.960 -0.001 0.000 0.310 102 G C -1.785 172.924 174.900 -0.317 0.000 1.266 102 G CA -0.308 44.606 45.100 -0.310 0.000 0.825 102 G HN 0.631 nan 8.290 nan 0.000 0.483 103 V N -0.350 119.476 119.914 -0.148 0.000 2.680 103 V HA 0.723 4.843 4.120 -0.001 0.000 0.309 103 V C -0.607 175.443 176.094 -0.073 0.000 1.052 103 V CA -0.643 61.590 62.300 -0.110 0.000 0.908 103 V CB 1.850 33.629 31.823 -0.073 0.000 1.001 103 V HN 0.658 nan 8.190 nan 0.000 0.431 104 V N 4.055 123.925 119.914 -0.074 0.000 2.447 104 V HA 0.453 4.572 4.120 -0.001 0.000 0.292 104 V C -0.093 175.968 176.094 -0.054 0.000 1.021 104 V CA -1.097 61.170 62.300 -0.056 0.000 0.850 104 V CB 1.344 33.134 31.823 -0.056 0.000 1.005 104 V HN 0.936 nan 8.190 nan 0.000 0.426 105 K N 3.723 124.100 120.400 -0.037 0.000 3.257 105 K HA -0.235 4.084 4.320 -0.001 0.000 0.270 105 K C 1.138 177.718 176.600 -0.033 0.000 0.984 105 K CA 0.625 56.894 56.287 -0.030 0.000 0.739 105 K CB -1.471 31.012 32.500 -0.028 0.000 1.351 105 K HN 1.636 nan 8.250 nan 0.000 0.463 106 G N -1.514 107.267 108.800 -0.031 0.000 2.212 106 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.266 106 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.266 106 G C 0.225 175.102 174.900 -0.038 0.000 0.978 106 G CA 0.278 45.363 45.100 -0.026 0.000 0.632 106 G HN 0.323 nan 8.290 nan 0.000 0.537 107 V N 1.848 121.723 119.914 -0.065 0.000 2.472 107 V HA 0.454 4.574 4.120 -0.001 0.000 0.290 107 V C 0.368 176.399 176.094 -0.105 0.000 1.037 107 V CA -1.181 61.061 62.300 -0.097 0.000 0.908 107 V CB 1.805 33.534 31.823 -0.157 0.000 0.985 107 V HN 0.310 nan 8.190 nan 0.000 0.454 108 E N 3.155 123.303 120.200 -0.086 0.000 2.360 108 E HA 0.377 4.727 4.350 -0.001 0.000 0.269 108 E C -0.893 175.642 176.600 -0.109 0.000 1.022 108 E CA -0.049 56.299 56.400 -0.086 0.000 0.887 108 E CB 1.791 31.528 29.700 0.062 0.000 0.990 108 E HN 0.394 nan 8.360 nan 0.000 0.426 109 V N 2.767 122.574 119.914 -0.179 0.000 2.760 109 V HA 0.240 4.360 4.120 -0.001 0.000 0.309 109 V C -0.721 175.351 176.094 -0.037 0.000 1.077 109 V CA -0.998 61.240 62.300 -0.102 0.000 0.910 109 V CB 2.392 34.149 31.823 -0.110 0.000 1.008 109 V HN 0.520 nan 8.190 nan 0.000 0.424 110 D N 2.459 122.901 120.400 0.070 0.000 2.408 110 D HA 0.542 5.182 4.640 -0.001 0.000 0.243 110 D C -0.770 175.549 176.300 0.031 0.000 1.075 110 D CA -0.145 53.954 54.000 0.166 0.000 0.832 110 D CB 2.353 43.262 40.800 0.181 0.000 1.162 110 D HN 0.255 nan 8.370 nan 0.000 0.515 111 V N 2.790 122.728 119.914 0.040 0.000 2.334 111 V HA 0.358 4.478 4.120 -0.001 0.000 0.281 111 V C -0.017 176.019 176.094 -0.096 0.000 1.016 111 V CA -0.692 61.560 62.300 -0.080 0.000 0.832 111 V CB 1.645 33.415 31.823 -0.087 0.000 0.999 111 V HN 0.263 nan 8.190 nan 0.000 0.439 112 V N 7.864 127.575 119.914 -0.339 0.000 2.487 112 V HA 0.484 4.604 4.120 -0.001 0.000 0.298 112 V C -2.314 173.503 176.094 -0.461 0.000 1.028 112 V CA -1.899 60.089 62.300 -0.520 0.000 0.860 112 V CB 2.322 33.406 31.823 -1.233 0.000 0.991 112 V HN 0.683 nan 8.190 nan 0.000 0.427 113 P HA 0.492 nan 4.420 nan 0.000 0.284 113 P C -0.794 176.295 177.300 -0.352 0.000 1.253 113 P CA -0.186 62.821 63.100 -0.154 0.000 0.800 113 P CB 1.356 32.960 31.700 -0.159 0.000 0.961 114 C N 1.179 120.357 119.300 -0.203 0.000 3.318 114 C HA 0.573 5.033 4.460 -0.001 0.000 0.322 114 C C -0.713 174.193 174.990 -0.140 0.000 1.398 114 C CA -1.157 57.709 59.018 -0.253 0.000 1.339 114 C CB 0.234 28.022 27.740 0.080 0.000 1.668 114 C HN 0.498 nan 8.230 nan 0.000 0.462 115 Y N 1.173 121.488 120.300 0.025 0.000 2.336 115 Y HA 0.313 4.862 4.550 -0.001 0.000 0.331 115 Y C 1.834 177.766 175.900 0.053 0.000 1.211 115 Y CA 0.253 58.386 58.100 0.056 0.000 1.346 115 Y CB 0.845 39.347 38.460 0.071 0.000 1.271 115 Y HN 0.891 nan 8.280 nan 0.000 0.538 116 K N 2.104 122.619 120.400 0.192 0.000 1.965 116 K HA -0.026 4.294 4.320 -0.001 0.000 0.214 116 K C -0.605 176.054 176.600 0.098 0.000 1.046 116 K CA 1.140 57.468 56.287 0.069 0.000 0.944 116 K CB -0.187 32.318 32.500 0.008 0.000 0.726 116 K HN 0.711 nan 8.250 nan 0.000 0.441 117 L N 0.376 121.684 121.223 0.141 0.000 0.735 117 L HA -0.208 4.131 4.340 -0.001 0.000 0.364 117 L C 0.588 177.598 176.870 0.233 0.000 1.004 117 L CA -0.167 54.799 54.840 0.209 0.000 1.222 117 L CB -0.514 41.760 42.059 0.359 0.000 0.325 117 L HN 0.336 nan 8.230 nan 0.000 0.197 118 K N 1.406 121.916 120.400 0.183 0.000 2.098 118 K HA 0.143 4.463 4.320 -0.001 0.000 0.203 118 K C 0.459 177.213 176.600 0.256 0.000 1.051 118 K CA 1.226 57.615 56.287 0.170 0.000 0.957 118 K CB 0.192 32.747 32.500 0.092 0.000 0.738 118 K HN 0.536 nan 8.250 nan 0.000 0.447 119 E N 0.241 120.548 120.200 0.178 0.000 2.212 119 E HA 0.152 4.501 4.350 -0.001 0.000 0.268 119 E C -2.135 174.297 176.600 -0.281 0.000 0.902 119 E CA -2.061 54.355 56.400 0.027 0.000 0.779 119 E CB 2.052 31.744 29.700 -0.013 0.000 1.172 119 E HN -0.221 nan 8.360 nan 0.000 0.409 120 P HA -0.216 nan 4.420 nan 0.000 0.220 120 P C 0.859 177.898 177.300 -0.436 0.000 1.144 120 P CA 1.447 63.954 63.100 -0.989 0.000 0.800 120 P CB 0.143 31.442 31.700 -0.669 0.000 0.772 121 K N -1.260 118.996 120.400 -0.242 0.000 2.504 121 K HA -0.000 4.319 4.320 -0.001 0.000 0.195 121 K C 0.726 177.268 176.600 -0.097 0.000 1.036 121 K CA 1.053 57.259 56.287 -0.135 0.000 0.984 121 K CB -0.777 31.673 32.500 -0.085 0.000 0.788 121 K HN -0.019 nan 8.250 nan 0.000 0.488 122 N N 1.786 120.426 118.700 -0.099 0.000 2.451 122 N HA 0.140 4.879 4.740 -0.001 0.000 0.264 122 N C -0.517 174.981 175.510 -0.021 0.000 1.167 122 N CA -0.213 52.809 53.050 -0.046 0.000 0.898 122 N CB 0.131 38.606 38.487 -0.021 0.000 1.176 122 N HN 0.482 nan 8.380 nan 0.000 0.507 123 I N -1.350 119.196 120.570 -0.039 0.000 2.337 123 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 123 I C 0.811 176.944 176.117 0.026 0.000 1.046 123 I CA -0.509 60.793 61.300 0.004 0.000 1.324 123 I CB 0.695 38.672 38.000 -0.038 0.000 1.409 123 I HN -0.051 nan 8.210 nan 0.000 0.494 124 K N 3.492 123.936 120.400 0.073 0.000 2.618 124 K HA 0.533 4.852 4.320 -0.001 0.000 0.207 124 K C -0.477 176.170 176.600 0.079 0.000 1.058 124 K CA -0.405 55.923 56.287 0.068 0.000 1.086 124 K CB 0.405 32.952 32.500 0.077 0.000 0.827 124 K HN 0.599 nan 8.250 nan 0.000 0.481 125 S N -0.577 115.172 115.700 0.082 0.000 2.578 125 S HA 0.412 4.881 4.470 -0.001 0.000 0.272 125 S C 0.125 174.755 174.600 0.050 0.000 1.145 125 S CA -0.420 57.814 58.200 0.055 0.000 0.835 125 S CB 1.489 64.750 63.200 0.100 0.000 1.104 125 S HN 0.198 nan 8.310 nan 0.000 0.458 126 A N 0.973 123.809 122.820 0.028 0.000 1.930 126 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 126 A C 2.021 179.630 177.584 0.041 0.000 1.175 126 A CA 1.972 54.025 52.037 0.027 0.000 0.627 126 A CB -0.962 18.063 19.000 0.042 0.000 0.815 126 A HN 1.339 nan 8.150 nan 0.000 0.443 127 V N -2.381 117.587 119.914 0.091 0.000 2.809 127 V HA -0.104 4.016 4.120 -0.001 0.000 0.256 127 V C 1.491 177.742 176.094 0.262 0.000 1.080 127 V CA 2.125 64.559 62.300 0.224 0.000 1.102 127 V CB -0.770 31.178 31.823 0.208 0.000 0.705 127 V HN 0.313 nan 8.190 nan 0.000 0.475 128 D N 0.712 121.234 120.400 0.203 0.000 2.263 128 D HA -0.109 4.531 4.640 -0.001 0.000 0.208 128 D C 2.246 178.671 176.300 0.207 0.000 0.971 128 D CA 1.347 55.485 54.000 0.229 0.000 0.867 128 D CB -0.153 40.793 40.800 0.244 0.000 0.929 128 D HN 0.502 nan 8.370 nan 0.000 0.492 129 R N -0.298 120.232 120.500 0.049 0.000 2.127 129 R HA 0.009 4.348 4.340 -0.001 0.000 0.217 129 R C 1.945 178.014 176.300 -0.385 0.000 1.074 129 R CA 0.913 56.938 56.100 -0.125 0.000 0.991 129 R CB 0.010 30.138 30.300 -0.286 0.000 0.895 129 R HN -0.017 nan 8.270 nan 0.000 0.450 130 T N 1.421 115.768 114.554 -0.344 0.000 2.665 130 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 130 T C -1.202 173.264 174.700 -0.391 0.000 1.035 130 T CA 1.488 63.337 62.100 -0.419 0.000 1.151 130 T CB -0.817 67.762 68.868 -0.482 0.000 0.862 130 T HN 0.279 nan 8.240 nan 0.000 0.438 131 P HA 0.007 nan 4.420 nan 0.000 0.218 131 P C 0.978 178.136 177.300 -0.236 0.000 1.149 131 P CA 0.918 63.806 63.100 -0.354 0.000 0.817 131 P CB -0.214 31.242 31.700 -0.406 0.000 0.785 132 F N -1.487 118.411 119.950 -0.087 0.000 2.206 132 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 132 F C 2.533 178.411 175.800 0.130 0.000 1.090 132 F CA 1.322 59.328 58.000 0.010 0.000 1.323 132 F CB -1.093 37.886 39.000 -0.035 0.000 1.028 132 F HN 0.092 nan 8.300 nan 0.000 0.492 133 H N -2.221 116.934 119.070 0.141 0.000 2.319 133 H HA -0.252 4.303 4.556 -0.001 0.000 0.299 133 H C 2.102 177.548 175.328 0.195 0.000 1.092 133 H CA 1.593 57.669 56.048 0.047 0.000 1.302 133 H CB -0.245 29.277 29.762 -0.400 0.000 1.373 133 H HN 0.260 nan 8.280 nan 0.000 0.497 134 H N 1.114 120.275 119.070 0.151 0.000 2.321 134 H HA -0.108 4.448 4.556 -0.001 0.000 0.300 134 H C 2.358 177.767 175.328 0.135 0.000 1.087 134 H CA 1.950 58.066 56.048 0.114 0.000 1.319 134 H CB 0.055 29.815 29.762 -0.003 0.000 1.379 134 H HN 0.153 nan 8.280 nan 0.000 0.501 135 K N -0.866 119.571 120.400 0.062 0.000 2.103 135 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 135 K C 2.135 178.782 176.600 0.079 0.000 1.048 135 K CA 1.604 57.892 56.287 0.002 0.000 0.930 135 K CB -0.466 32.053 32.500 0.032 0.000 0.716 135 K HN 0.457 nan 8.250 nan 0.000 0.444 136 W N 0.951 122.293 121.300 0.070 0.000 2.381 136 W HA -0.072 4.588 4.660 -0.001 0.000 0.301 136 W C 1.476 178.032 176.519 0.061 0.000 1.205 136 W CA 1.176 58.581 57.345 0.100 0.000 1.285 136 W CB 0.005 29.578 29.460 0.188 0.000 1.133 136 W HN 0.004 nan 8.180 nan 0.000 0.521 137 L N 0.392 121.805 121.223 0.316 0.000 2.131 137 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 137 L C 1.168 178.015 176.870 -0.038 0.000 1.087 137 L CA 0.662 55.621 54.840 0.198 0.000 0.767 137 L CB -1.079 41.175 42.059 0.324 0.000 0.917 137 L HN -0.044 nan 8.230 nan 0.000 0.441 138 E N 0.442 120.541 120.200 -0.170 0.000 2.417 138 E HA 0.183 4.532 4.350 -0.001 0.000 0.261 138 E C 0.952 177.456 176.600 -0.160 0.000 1.000 138 E CA 0.492 56.769 56.400 -0.206 0.000 0.919 138 E CB 0.536 30.004 29.700 -0.387 0.000 0.955 138 E HN 0.309 nan 8.360 nan 0.000 0.455 139 G N 4.271 113.001 108.800 -0.116 0.000 2.299 139 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.237 139 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.237 139 G C 1.217 176.029 174.900 -0.146 0.000 1.027 139 G CA 0.323 45.350 45.100 -0.122 0.000 0.619 139 G HN 0.575 nan 8.290 nan 0.000 0.513 140 R N -0.670 119.716 120.500 -0.190 0.000 2.189 140 R HA 0.402 4.742 4.340 -0.001 0.000 0.203 140 R C 2.207 178.459 176.300 -0.080 0.000 1.012 140 R CA 0.972 56.951 56.100 -0.200 0.000 1.015 140 R CB -0.032 30.020 30.300 -0.413 0.000 0.938 140 R HN 0.420 nan 8.270 nan 0.000 0.472 141 I N 0.946 121.495 120.570 -0.035 0.000 3.783 141 I HA 0.010 4.179 4.170 -0.001 0.000 0.310 141 I C -0.124 175.999 176.117 0.010 0.000 1.274 141 I CA 0.320 61.633 61.300 0.023 0.000 1.294 141 I CB 0.209 38.252 38.000 0.072 0.000 1.051 141 I HN -0.176 nan 8.210 nan 0.000 0.435 142 K N 0.856 121.247 120.400 -0.015 0.000 2.484 142 K HA 0.253 4.573 4.320 -0.001 0.000 0.280 142 K C 1.188 177.781 176.600 -0.012 0.000 1.013 142 K CA 0.920 57.198 56.287 -0.015 0.000 1.029 142 K CB -0.165 32.318 32.500 -0.028 0.000 0.902 142 K HN 0.397 nan 8.250 nan 0.000 0.481 143 G N 2.896 111.691 108.800 -0.008 0.000 2.225 143 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 143 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 143 G C 0.556 175.456 174.900 0.001 0.000 0.988 143 G CA 0.330 45.425 45.100 -0.008 0.000 0.625 143 G HN 0.634 nan 8.290 nan 0.000 0.527 144 K N 0.520 120.928 120.400 0.012 0.000 2.413 144 K HA 0.172 4.492 4.320 -0.001 0.000 0.204 144 K C 1.836 178.454 176.600 0.030 0.000 1.041 144 K CA 0.356 56.660 56.287 0.028 0.000 1.082 144 K CB 0.377 32.906 32.500 0.049 0.000 0.871 144 K HN 0.504 nan 8.250 nan 0.000 0.535 145 E N 0.884 121.092 120.200 0.014 0.000 2.153 145 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 145 E C 0.928 177.515 176.600 -0.021 0.000 0.988 145 E CA 1.117 57.523 56.400 0.010 0.000 0.811 145 E CB -0.208 29.491 29.700 -0.001 0.000 0.746 145 E HN 0.163 nan 8.360 nan 0.000 0.466 146 N N 0.978 119.653 118.700 -0.041 0.000 2.331 146 N HA -0.080 4.659 4.740 -0.001 0.000 0.180 146 N C 1.597 177.073 175.510 -0.056 0.000 1.019 146 N CA 0.704 53.711 53.050 -0.072 0.000 0.881 146 N CB -0.031 38.406 38.487 -0.084 0.000 0.972 146 N HN 0.216 nan 8.380 nan 0.000 0.435 147 E N 0.585 120.784 120.200 -0.001 0.000 2.077 147 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 147 E C 2.078 178.724 176.600 0.076 0.000 0.989 147 E CA 0.491 56.923 56.400 0.054 0.000 0.800 147 E CB -0.365 29.396 29.700 0.101 0.000 0.746 147 E HN 0.119 nan 8.360 nan 0.000 0.452 148 V N 1.411 121.366 119.914 0.067 0.000 2.295 148 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 148 V C 2.441 178.551 176.094 0.027 0.000 1.049 148 V CA 1.881 64.231 62.300 0.084 0.000 1.024 148 V CB -0.470 31.410 31.823 0.096 0.000 0.648 148 V HN 0.175 nan 8.190 nan 0.000 0.447 149 R N -0.433 120.047 120.500 -0.034 0.000 2.081 149 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 149 R C 2.309 178.536 176.300 -0.122 0.000 1.131 149 R CA 1.440 57.484 56.100 -0.093 0.000 0.960 149 R CB -0.472 29.746 30.300 -0.137 0.000 0.856 149 R HN 0.415 nan 8.270 nan 0.000 0.436 150 L N 0.265 121.382 121.223 -0.177 0.000 2.012 150 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 150 L C 2.368 179.091 176.870 -0.246 0.000 1.073 150 L CA 0.874 55.506 54.840 -0.346 0.000 0.748 150 L CB -0.449 41.224 42.059 -0.643 0.000 0.891 150 L HN 0.212 nan 8.230 nan 0.000 0.431 151 L N -0.058 121.155 121.223 -0.017 0.000 2.027 151 L HA -0.200 4.140 4.340 -0.001 0.000 0.206 151 L C 2.489 179.425 176.870 0.110 0.000 1.074 151 L CA 1.817 56.807 54.840 0.250 0.000 0.745 151 L CB -0.548 41.691 42.059 0.300 0.000 0.898 151 L HN 0.086 nan 8.230 nan 0.000 0.433 152 K N -0.731 119.642 120.400 -0.045 0.000 2.063 152 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 152 K C 1.985 178.426 176.600 -0.267 0.000 1.048 152 K CA 1.277 57.371 56.287 -0.321 0.000 0.928 152 K CB -0.729 31.502 32.500 -0.449 0.000 0.713 152 K HN 0.558 nan 8.250 nan 0.000 0.442 153 G N 0.819 109.568 108.800 -0.085 0.000 2.418 153 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 153 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 153 G C 1.346 176.312 174.900 0.109 0.000 1.158 153 G CA 0.399 45.518 45.100 0.031 0.000 0.771 153 G HN 0.226 nan 8.290 nan 0.000 0.545 154 F N 1.128 121.054 119.950 -0.039 0.000 2.102 154 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 154 F C 2.459 178.198 175.800 -0.102 0.000 1.105 154 F CA 1.274 59.123 58.000 -0.251 0.000 1.239 154 F CB -0.146 38.719 39.000 -0.226 0.000 0.991 154 F HN 0.045 nan 8.300 nan 0.000 0.474 155 L N 0.012 121.277 121.223 0.071 0.000 2.027 155 L HA -0.206 4.134 4.340 -0.001 0.000 0.206 155 L C 2.538 179.429 176.870 0.035 0.000 1.074 155 L CA 1.704 56.560 54.840 0.028 0.000 0.745 155 L CB -0.733 41.365 42.059 0.065 0.000 0.898 155 L HN 0.074 nan 8.230 nan 0.000 0.433 156 K N 0.392 120.804 120.400 0.021 0.000 2.057 156 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 156 K C 2.143 178.746 176.600 0.005 0.000 1.049 156 K CA 1.312 57.642 56.287 0.070 0.000 0.931 156 K CB -0.122 32.389 32.500 0.019 0.000 0.714 156 K HN 0.254 nan 8.250 nan 0.000 0.440 157 A N 1.313 124.099 122.820 -0.056 0.000 1.978 157 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 157 A C 1.420 178.919 177.584 -0.141 0.000 1.170 157 A CA 1.640 53.618 52.037 -0.098 0.000 0.636 157 A CB -0.360 18.569 19.000 -0.119 0.000 0.810 157 A HN 0.415 nan 8.150 nan 0.000 0.448 158 N N -0.891 117.709 118.700 -0.166 0.000 2.235 158 N HA 0.185 4.925 4.740 -0.001 0.000 0.209 158 N C 0.882 176.364 175.510 -0.047 0.000 1.122 158 N CA 0.763 53.723 53.050 -0.149 0.000 0.845 158 N CB 0.510 38.852 38.487 -0.242 0.000 1.004 158 N HN 0.591 nan 8.380 nan 0.000 0.499 159 G N 2.093 110.889 108.800 -0.006 0.000 2.176 159 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 159 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 159 G C 0.469 175.413 174.900 0.074 0.000 1.024 159 G CA 0.538 45.656 45.100 0.031 0.000 0.755 159 G HN 0.554 nan 8.290 nan 0.000 0.507 160 I N -3.711 116.933 120.570 0.123 0.000 3.621 160 I HA 0.532 4.702 4.170 -0.001 0.000 0.325 160 I C -0.051 176.240 176.117 0.289 0.000 1.554 160 I CA -1.113 60.303 61.300 0.194 0.000 1.053 160 I CB 0.318 38.468 38.000 0.249 0.000 1.302 160 I HN 0.030 nan 8.210 nan 0.000 0.518 161 Y N 2.631 122.993 120.300 0.103 0.000 2.328 161 Y HA 0.742 5.292 4.550 -0.001 0.000 0.337 161 Y C 0.308 176.265 175.900 0.095 0.000 1.008 161 Y CA -0.171 57.998 58.100 0.117 0.000 1.129 161 Y CB 1.078 39.589 38.460 0.085 0.000 1.185 161 Y HN 0.435 nan 8.280 nan 0.000 0.476 162 G N 3.384 111.908 108.800 -0.460 0.000 3.014 162 G HA2 0.278 4.238 3.960 -0.001 0.000 0.683 162 G HA3 0.278 4.238 3.960 -0.001 0.000 0.683 162 G C -0.240 174.543 174.900 -0.194 0.000 1.271 162 G CA -0.332 44.523 45.100 -0.409 0.000 0.843 162 G HN 1.252 nan 8.290 nan 0.000 0.612 163 A N 1.315 124.023 122.820 -0.186 0.000 2.238 163 A HA 0.438 4.758 4.320 -0.001 0.000 0.210 163 A C 1.272 178.723 177.584 -0.221 0.000 1.179 163 A CA 1.400 53.332 52.037 -0.175 0.000 0.827 163 A CB -0.194 18.713 19.000 -0.155 0.000 0.856 163 A HN 1.224 nan 8.150 nan 0.000 0.488 164 E N -0.450 119.637 120.200 -0.188 0.000 2.422 164 E HA -0.051 4.298 4.350 -0.001 0.000 0.260 164 E C -0.042 176.455 176.600 -0.171 0.000 1.108 164 E CA -0.155 56.132 56.400 -0.189 0.000 0.943 164 E CB 0.184 29.819 29.700 -0.108 0.000 0.961 164 E HN 0.495 nan 8.360 nan 0.000 0.443 165 Y N 0.822 121.097 120.300 -0.042 0.000 2.274 165 Y HA -0.196 4.353 4.550 -0.001 0.000 0.290 165 Y C 2.729 178.595 175.900 -0.055 0.000 1.145 165 Y CA 1.751 59.841 58.100 -0.016 0.000 1.203 165 Y CB -0.079 38.401 38.460 0.033 0.000 0.984 165 Y HN 0.577 nan 8.280 nan 0.000 0.533 166 K N -0.185 120.171 120.400 -0.074 0.000 2.152 166 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 166 K C 1.454 177.943 176.600 -0.186 0.000 1.048 166 K CA 1.626 57.646 56.287 -0.446 0.000 0.933 166 K CB -0.025 32.054 32.500 -0.701 0.000 0.721 166 K HN 0.174 nan 8.250 nan 0.000 0.447 167 V N -0.227 119.634 119.914 -0.088 0.000 2.908 167 V HA 0.088 4.208 4.120 -0.001 0.000 0.240 167 V C 0.354 176.450 176.094 0.004 0.000 1.117 167 V CA 0.191 62.471 62.300 -0.034 0.000 1.133 167 V CB -0.283 31.514 31.823 -0.043 0.000 0.857 167 V HN 0.327 nan 8.190 nan 0.000 0.478 168 R N 0.544 121.031 120.500 -0.022 0.000 3.264 168 R HA -0.164 4.176 4.340 -0.001 0.000 0.251 168 R C 0.464 176.734 176.300 -0.050 0.000 0.971 168 R CA 0.358 56.439 56.100 -0.032 0.000 0.658 168 R CB -1.707 28.619 30.300 0.044 0.000 1.095 168 R HN 0.646 nan 8.270 nan 0.000 0.443 169 G N -0.334 108.432 108.800 -0.058 0.000 3.211 169 G HA2 0.636 4.596 3.960 -0.001 0.000 0.167 169 G HA3 0.636 4.596 3.960 -0.001 0.000 0.167 169 G C -0.888 173.961 174.900 -0.085 0.000 1.212 169 G CA -0.791 44.307 45.100 -0.003 0.000 0.928 169 G HN 0.063 nan 8.290 nan 0.000 0.607 170 F N 1.714 121.641 119.950 -0.039 0.000 2.411 170 F HA 0.440 4.967 4.527 -0.001 0.000 0.355 170 F C 1.278 177.052 175.800 -0.044 0.000 1.117 170 F CA -0.673 57.316 58.000 -0.018 0.000 1.139 170 F CB 1.588 40.601 39.000 0.023 0.000 1.120 170 F HN 0.361 nan 8.300 nan 0.000 0.493 171 S N 1.597 117.344 115.700 0.079 0.000 2.593 171 S HA 0.314 4.783 4.470 -0.001 0.000 0.269 171 S C 1.376 176.096 174.600 0.200 0.000 1.334 171 S CA -0.329 57.890 58.200 0.031 0.000 1.015 171 S CB 1.304 64.529 63.200 0.041 0.000 0.912 171 S HN 0.830 nan 8.310 nan 0.000 0.541 172 G N 0.416 109.347 108.800 0.218 0.000 2.418 172 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 172 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 172 G C 1.134 176.228 174.900 0.323 0.000 1.158 172 G CA 0.929 46.260 45.100 0.385 0.000 0.771 172 G HN 0.833 nan 8.290 nan 0.000 0.545 173 Y N 0.946 121.317 120.300 0.117 0.000 2.128 173 Y HA -0.108 4.442 4.550 -0.001 0.000 0.284 173 Y C 2.483 178.413 175.900 0.050 0.000 1.154 173 Y CA 1.311 59.440 58.100 0.048 0.000 1.149 173 Y CB -0.629 37.787 38.460 -0.073 0.000 0.976 173 Y HN 0.138 nan 8.280 nan 0.000 0.505 174 L N -0.045 121.171 121.223 -0.011 0.000 2.013 174 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 174 L C 2.483 179.397 176.870 0.074 0.000 1.073 174 L CA 2.093 56.897 54.840 -0.059 0.000 0.753 174 L CB -1.469 40.627 42.059 0.062 0.000 0.890 174 L HN 0.424 nan 8.230 nan 0.000 0.432 175 C N -0.235 119.183 119.300 0.197 0.000 2.413 175 C HA -0.163 4.297 4.460 -0.001 0.000 0.276 175 C C 2.583 177.680 174.990 0.179 0.000 1.248 175 C CA 1.050 60.199 59.018 0.217 0.000 1.742 175 C CB -1.034 26.856 27.740 0.249 0.000 2.017 175 C HN 0.591 nan 8.230 nan 0.000 0.481 176 E N 0.447 120.741 120.200 0.156 0.000 2.106 176 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 176 E C 2.104 178.783 176.600 0.131 0.000 0.984 176 E CA 0.917 57.414 56.400 0.162 0.000 0.806 176 E CB -0.214 29.617 29.700 0.217 0.000 0.750 176 E HN 0.647 nan 8.360 nan 0.000 0.458 177 L N 0.689 121.907 121.223 -0.009 0.000 2.083 177 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 177 L C 2.456 179.396 176.870 0.117 0.000 1.083 177 L CA 0.809 55.636 54.840 -0.023 0.000 0.752 177 L CB -0.321 41.547 42.059 -0.319 0.000 0.899 177 L HN 0.167 nan 8.230 nan 0.000 0.433 178 L N -0.737 120.584 121.223 0.163 0.000 2.056 178 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 178 L C 2.508 179.609 176.870 0.386 0.000 1.078 178 L CA 0.763 55.800 54.840 0.328 0.000 0.749 178 L CB -0.356 41.956 42.059 0.421 0.000 0.901 178 L HN 0.215 nan 8.230 nan 0.000 0.433 179 I N -0.598 120.143 120.570 0.285 0.000 2.286 179 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 179 I C 2.557 178.804 176.117 0.215 0.000 1.115 179 I CA 1.252 62.701 61.300 0.249 0.000 1.392 179 I CB -0.979 37.138 38.000 0.194 0.000 1.065 179 I HN 0.050 nan 8.210 nan 0.000 0.418 180 V N 0.531 120.573 119.914 0.212 0.000 2.343 180 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 180 V C 2.360 178.552 176.094 0.164 0.000 1.051 180 V CA 1.733 64.145 62.300 0.187 0.000 1.036 180 V CB -0.771 31.216 31.823 0.273 0.000 0.654 180 V HN 0.251 nan 8.190 nan 0.000 0.451 181 F N -0.160 119.806 119.950 0.027 0.000 2.084 181 F HA -0.157 4.370 4.527 -0.001 0.000 0.296 181 F C 2.181 177.870 175.800 -0.184 0.000 1.111 181 F CA 1.795 59.710 58.000 -0.141 0.000 1.224 181 F CB -0.220 38.584 39.000 -0.328 0.000 0.991 181 F HN 0.148 nan 8.300 nan 0.000 0.471 182 Y N -0.249 120.234 120.300 0.304 0.000 2.490 182 Y HA 0.251 4.801 4.550 -0.001 0.000 0.285 182 Y C 2.140 178.081 175.900 0.069 0.000 1.117 182 Y CA 0.603 58.810 58.100 0.178 0.000 1.262 182 Y CB -0.249 38.351 38.460 0.233 0.000 1.043 182 Y HN 0.266 nan 8.280 nan 0.000 0.553 183 G N -0.162 108.758 108.800 0.201 0.000 2.234 183 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.235 183 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.235 183 G C 0.261 175.231 174.900 0.116 0.000 0.997 183 G CA 0.295 45.463 45.100 0.113 0.000 0.623 183 G HN 0.695 nan 8.290 nan 0.000 0.514 184 S N -1.138 114.650 115.700 0.146 0.000 2.587 184 S HA 0.660 5.129 4.470 -0.001 0.000 0.269 184 S C -0.621 174.055 174.600 0.126 0.000 1.154 184 S CA -0.349 57.926 58.200 0.125 0.000 0.824 184 S CB 1.778 65.029 63.200 0.085 0.000 1.118 184 S HN 1.518 nan 8.310 nan 0.000 0.462 185 F N 1.773 121.719 119.950 -0.008 0.000 2.496 185 F HA 0.579 5.105 4.527 -0.001 0.000 0.344 185 F C 1.180 176.916 175.800 -0.107 0.000 1.155 185 F CA 0.843 58.796 58.000 -0.078 0.000 1.302 185 F CB 0.663 39.607 39.000 -0.093 0.000 1.159 185 F HN 0.945 nan 8.300 nan 0.000 0.595 186 L N 0.939 121.691 121.223 -0.785 0.000 2.373 186 L HA -0.326 4.014 4.340 -0.001 0.000 0.475 186 L C 1.519 178.178 176.870 -0.352 0.000 1.717 186 L CA 1.952 56.535 54.840 -0.427 0.000 3.179 186 L CB -1.398 40.624 42.059 -0.061 0.000 1.350 186 L HN 0.714 nan 8.230 nan 0.000 0.818 187 E N -0.379 119.697 120.200 -0.207 0.000 2.106 187 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 187 E C 1.726 178.101 176.600 -0.375 0.000 0.984 187 E CA 1.803 58.098 56.400 -0.175 0.000 0.806 187 E CB -0.256 29.447 29.700 0.006 0.000 0.750 187 E HN 0.767 nan 8.360 nan 0.000 0.458 188 T N 1.214 115.540 114.554 -0.379 0.000 2.684 188 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 188 T C 2.157 176.425 174.700 -0.720 0.000 1.036 188 T CA 1.378 63.143 62.100 -0.559 0.000 1.148 188 T CB -0.304 68.463 68.868 -0.169 0.000 0.863 188 T HN -0.023 nan 8.240 nan 0.000 0.436 189 V N 1.346 120.788 119.914 -0.787 0.000 2.358 189 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 189 V C 2.507 178.209 176.094 -0.653 0.000 1.047 189 V CA 1.525 63.302 62.300 -0.871 0.000 1.035 189 V CB -0.471 30.658 31.823 -1.157 0.000 0.658 189 V HN 0.457 nan 8.190 nan 0.000 0.452 190 K N 0.112 120.212 120.400 -0.501 0.000 2.032 190 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 190 K C 2.029 178.409 176.600 -0.368 0.000 1.048 190 K CA 1.732 57.808 56.287 -0.352 0.000 0.927 190 K CB -0.315 32.040 32.500 -0.241 0.000 0.712 190 K HN 0.475 nan 8.250 nan 0.000 0.441 191 N N 0.484 118.907 118.700 -0.462 0.000 2.270 191 N HA -0.085 4.655 4.740 -0.001 0.000 0.181 191 N C 1.726 176.897 175.510 -0.564 0.000 1.016 191 N CA 0.898 53.714 53.050 -0.390 0.000 0.870 191 N CB 0.004 38.229 38.487 -0.437 0.000 0.979 191 N HN 0.161 nan 8.380 nan 0.000 0.431 192 A N 1.784 124.002 122.820 -1.004 0.000 2.070 192 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 192 A C 2.080 179.181 177.584 -0.805 0.000 1.159 192 A CA 0.788 51.842 52.037 -1.637 0.000 0.656 192 A CB -0.351 17.688 19.000 -1.601 0.000 0.800 192 A HN 0.245 nan 8.150 nan 0.000 0.453 193 R N -0.792 119.397 120.500 -0.518 0.000 2.200 193 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 193 R C 1.046 177.276 176.300 -0.117 0.000 1.127 193 R CA 1.412 57.347 56.100 -0.275 0.000 0.989 193 R CB -0.142 30.022 30.300 -0.226 0.000 0.869 193 R HN 0.440 nan 8.270 nan 0.000 0.459 194 R N -1.428 119.027 120.500 -0.075 0.000 2.509 194 R HA 0.089 4.429 4.340 -0.001 0.000 0.300 194 R C -0.578 175.891 176.300 0.282 0.000 0.985 194 R CA -0.286 55.867 56.100 0.087 0.000 1.092 194 R CB 0.205 30.559 30.300 0.090 0.000 1.237 194 R HN 0.010 nan 8.270 nan 0.000 0.546 195 W N 1.860 123.233 121.300 0.121 0.000 2.158 195 W HA 0.204 4.864 4.660 -0.001 0.000 0.339 195 W C 1.080 177.693 176.519 0.156 0.000 1.294 195 W CA -0.606 56.857 57.345 0.197 0.000 1.231 195 W CB 0.280 29.905 29.460 0.276 0.000 1.143 195 W HN -0.012 nan 8.180 nan 0.000 0.571 196 T N -0.758 114.036 114.554 0.399 0.000 2.910 196 T HA 0.453 4.802 4.350 -0.001 0.000 0.287 196 T C 0.947 175.806 174.700 0.265 0.000 1.050 196 T CA -0.974 61.282 62.100 0.259 0.000 1.011 196 T CB 1.640 70.617 68.868 0.182 0.000 1.195 196 T HN 0.525 nan 8.240 nan 0.000 0.540 197 R N 0.061 120.669 120.500 0.181 0.000 2.339 197 R HA 0.157 4.497 4.340 -0.001 0.000 0.199 197 R C 1.165 177.573 176.300 0.181 0.000 1.018 197 R CA 0.419 56.620 56.100 0.169 0.000 1.036 197 R CB -0.202 30.161 30.300 0.105 0.000 0.899 197 R HN 0.533 nan 8.270 nan 0.000 0.473 198 R N 0.422 121.017 120.500 0.159 0.000 2.543 198 R HA 0.156 4.495 4.340 -0.001 0.000 0.323 198 R C -0.440 175.894 176.300 0.057 0.000 1.002 198 R CA -0.120 56.040 56.100 0.099 0.000 1.106 198 R CB 1.246 31.586 30.300 0.066 0.000 1.280 198 R HN 0.052 nan 8.270 nan 0.000 0.549 199 T N 1.532 116.146 114.554 0.099 0.000 2.870 199 T HA 0.174 4.524 4.350 -0.001 0.000 0.300 199 T C -0.002 174.507 174.700 -0.317 0.000 0.989 199 T CA 0.210 62.281 62.100 -0.048 0.000 1.139 199 T CB 1.692 70.573 68.868 0.021 0.000 0.920 199 T HN -0.186 nan 8.240 nan 0.000 0.537 200 V N 5.570 125.316 119.914 -0.281 0.000 2.409 200 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 200 V C -0.020 175.854 176.094 -0.367 0.000 1.020 200 V CA -0.756 61.345 62.300 -0.331 0.000 0.848 200 V CB 1.373 33.051 31.823 -0.241 0.000 0.990 200 V HN 0.774 nan 8.190 nan 0.000 0.430 201 I N 4.052 124.326 120.570 -0.494 0.000 2.355 201 I HA 0.395 4.565 4.170 -0.001 0.000 0.288 201 I C -0.552 175.312 176.117 -0.421 0.000 0.999 201 I CA -0.128 60.822 61.300 -0.584 0.000 1.163 201 I CB 1.584 39.108 38.000 -0.793 0.000 1.316 201 I HN 0.520 nan 8.210 nan 0.000 0.454 202 D N 6.866 127.100 120.400 -0.276 0.000 2.460 202 D HA 0.192 4.831 4.640 -0.001 0.000 0.268 202 D C 1.134 177.461 176.300 0.045 0.000 1.153 202 D CA -0.415 53.520 54.000 -0.109 0.000 0.929 202 D CB 1.103 41.863 40.800 -0.067 0.000 1.015 202 D HN 0.273 nan 8.370 nan 0.000 0.502 203 V N 2.822 122.749 119.914 0.022 0.000 2.243 203 V HA -0.397 3.723 4.120 -0.001 0.000 0.258 203 V C 2.494 178.715 176.094 0.212 0.000 1.073 203 V CA 2.642 65.052 62.300 0.184 0.000 1.069 203 V CB -1.272 30.506 31.823 -0.075 0.000 0.681 203 V HN 0.567 nan 8.190 nan 0.000 0.457 204 A N -1.026 121.852 122.820 0.098 0.000 1.968 204 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 204 A C 2.169 179.831 177.584 0.130 0.000 1.169 204 A CA 1.457 53.589 52.037 0.157 0.000 0.638 204 A CB -0.324 18.717 19.000 0.067 0.000 0.812 204 A HN 0.508 nan 8.150 nan 0.000 0.446 205 K N -1.041 119.411 120.400 0.086 0.000 2.400 205 K HA 0.103 4.422 4.320 -0.001 0.000 0.194 205 K C 0.945 177.593 176.600 0.081 0.000 1.033 205 K CA 0.701 57.028 56.287 0.066 0.000 1.021 205 K CB -0.184 32.336 32.500 0.032 0.000 0.808 205 K HN 0.715 nan 8.250 nan 0.000 0.505 206 G N 3.157 112.035 108.800 0.129 0.000 2.272 206 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 206 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 206 G C -0.354 174.626 174.900 0.133 0.000 1.067 206 G CA 0.924 46.086 45.100 0.103 0.000 0.902 206 G HN 0.515 nan 8.290 nan 0.000 0.500 207 E N -2.127 118.220 120.200 0.245 0.000 2.430 207 E HA 0.725 5.074 4.350 -0.001 0.000 0.279 207 E C -1.021 175.690 176.600 0.186 0.000 1.003 207 E CA -1.302 55.219 56.400 0.201 0.000 0.801 207 E CB 2.015 31.766 29.700 0.085 0.000 1.313 207 E HN 0.352 nan 8.360 nan 0.000 0.459 208 V N 1.163 121.165 119.914 0.146 0.000 2.628 208 V HA 0.674 4.793 4.120 -0.001 0.000 0.306 208 V C 0.003 176.102 176.094 0.009 0.000 1.045 208 V CA -0.499 61.817 62.300 0.027 0.000 0.905 208 V CB 1.356 33.237 31.823 0.097 0.000 0.997 208 V HN 0.824 nan 8.190 nan 0.000 0.436 209 R N 2.822 123.293 120.500 -0.048 0.000 2.929 209 R HA 0.712 5.051 4.340 -0.001 0.000 0.259 209 R C -1.339 174.929 176.300 -0.054 0.000 1.141 209 R CA -1.228 54.849 56.100 -0.039 0.000 0.991 209 R CB 1.814 32.080 30.300 -0.056 0.000 1.287 209 R HN 0.392 nan 8.270 nan 0.000 0.450 210 K N -0.566 119.807 120.400 -0.043 0.000 2.164 210 K HA 0.582 4.902 4.320 -0.001 0.000 0.258 210 K C -0.706 175.855 176.600 -0.066 0.000 0.951 210 K CA -0.407 55.859 56.287 -0.035 0.000 0.844 210 K CB 2.107 34.603 32.500 -0.006 0.000 1.099 210 K HN 0.737 nan 8.250 nan 0.000 0.435 211 G N 0.823 109.585 108.800 -0.064 0.000 3.021 211 G HA2 0.139 4.098 3.960 -0.001 0.000 0.290 211 G HA3 0.139 4.098 3.960 -0.001 0.000 0.290 211 G C -0.278 174.603 174.900 -0.031 0.000 1.291 211 G CA -0.444 44.606 45.100 -0.082 0.000 0.834 211 G HN 0.605 nan 8.290 nan 0.000 0.564 212 E N -0.128 120.058 120.200 -0.025 0.000 2.230 212 E HA 0.147 4.496 4.350 -0.001 0.000 0.192 212 E C -0.104 176.526 176.600 0.050 0.000 0.987 212 E CA 0.913 57.321 56.400 0.013 0.000 0.841 212 E CB 0.231 29.938 29.700 0.011 0.000 0.783 212 E HN 0.556 nan 8.360 nan 0.000 0.481 213 E N -0.641 119.605 120.200 0.076 0.000 2.446 213 E HA 0.296 4.645 4.350 -0.001 0.000 0.276 213 E C -1.268 175.421 176.600 0.150 0.000 0.969 213 E CA -0.912 55.562 56.400 0.124 0.000 0.800 213 E CB 0.618 30.402 29.700 0.141 0.000 1.341 213 E HN -0.072 nan 8.360 nan 0.000 0.460 214 F N 1.775 121.731 119.950 0.010 0.000 2.541 214 F HA 0.410 4.937 4.527 -0.001 0.000 0.378 214 F C -0.971 174.805 175.800 -0.039 0.000 1.068 214 F CA 0.130 58.100 58.000 -0.049 0.000 1.199 214 F CB 0.136 39.074 39.000 -0.103 0.000 1.091 214 F HN 0.417 nan 8.300 nan 0.000 0.555 215 F N 6.406 125.901 119.950 -0.759 0.000 2.653 215 F HA 0.486 5.012 4.527 -0.001 0.000 0.327 215 F C -1.701 173.709 175.800 -0.650 0.000 1.195 215 F CA -0.880 56.819 58.000 -0.502 0.000 0.993 215 F CB 1.224 40.041 39.000 -0.305 0.000 1.259 215 F HN 0.083 nan 8.300 nan 0.000 0.478 216 V N 6.703 126.339 119.914 -0.463 0.000 2.328 216 V HA 0.277 4.396 4.120 -0.001 0.000 0.278 216 V C -0.263 175.703 176.094 -0.213 0.000 1.021 216 V CA -0.817 61.253 62.300 -0.382 0.000 0.838 216 V CB 1.234 32.804 31.823 -0.421 0.000 0.999 216 V HN 0.495 nan 8.190 nan 0.000 0.447 217 V N 4.159 124.044 119.914 -0.048 0.000 2.479 217 V HA 0.081 4.201 4.120 -0.001 0.000 0.281 217 V C 0.590 176.619 176.094 -0.109 0.000 1.031 217 V CA -0.131 62.200 62.300 0.053 0.000 1.038 217 V CB 1.014 32.850 31.823 0.021 0.000 0.981 217 V HN 0.862 nan 8.190 nan 0.000 0.478 218 D N 8.488 128.843 120.400 -0.076 0.000 2.401 218 D HA 0.107 4.747 4.640 -0.001 0.000 0.254 218 D C -1.130 175.072 176.300 -0.162 0.000 1.192 218 D CA -1.897 52.043 54.000 -0.100 0.000 0.885 218 D CB 1.746 42.573 40.800 0.045 0.000 1.147 218 D HN 0.282 nan 8.370 nan 0.000 0.478 219 P HA -0.099 nan 4.420 nan 0.000 0.226 219 P C 1.186 178.302 177.300 -0.306 0.000 1.153 219 P CA 0.346 63.157 63.100 -0.482 0.000 0.777 219 P CB 0.481 31.433 31.700 -1.247 0.000 0.794 220 V N -0.460 119.352 119.914 -0.170 0.000 3.406 220 V HA 0.071 4.191 4.120 -0.001 0.000 0.263 220 V C 0.501 176.563 176.094 -0.053 0.000 1.172 220 V CA 1.034 63.311 62.300 -0.038 0.000 1.140 220 V CB -0.674 31.211 31.823 0.104 0.000 0.784 220 V HN 0.121 nan 8.190 nan 0.000 0.467 221 D N -0.544 119.838 120.400 -0.030 0.000 2.312 221 D HA 0.080 4.720 4.640 -0.001 0.000 0.229 221 D C 1.004 177.307 176.300 0.006 0.000 1.337 221 D CA -0.153 53.835 54.000 -0.020 0.000 0.964 221 D CB 0.986 41.782 40.800 -0.007 0.000 1.456 221 D HN 0.418 nan 8.370 nan 0.000 0.547 222 E N 2.104 122.304 120.200 -0.001 0.000 2.265 222 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 222 E C 0.816 177.459 176.600 0.071 0.000 0.996 222 E CA 0.623 57.032 56.400 0.015 0.000 0.832 222 E CB 0.168 29.858 29.700 -0.018 0.000 0.756 222 E HN 0.102 nan 8.360 nan 0.000 0.491 223 K N 0.895 121.337 120.400 0.070 0.000 2.459 223 K HA 0.053 4.372 4.320 -0.001 0.000 0.193 223 K C 0.645 177.365 176.600 0.201 0.000 1.030 223 K CA 0.206 56.568 56.287 0.124 0.000 1.026 223 K CB 0.034 32.570 32.500 0.060 0.000 0.809 223 K HN 0.053 nan 8.250 nan 0.000 0.504 224 R N 1.928 122.504 120.500 0.128 0.000 2.312 224 R HA 0.136 4.475 4.340 -0.001 0.000 0.311 224 R C -0.637 175.574 176.300 -0.149 0.000 1.004 224 R CA -0.308 55.803 56.100 0.018 0.000 0.902 224 R CB 0.442 30.755 30.300 0.021 0.000 1.073 224 R HN -0.213 nan 8.270 nan 0.000 0.457 225 N N 3.987 122.396 118.700 -0.486 0.000 2.439 225 N HA 0.102 4.842 4.740 -0.001 0.000 0.249 225 N C 0.220 175.455 175.510 -0.459 0.000 1.003 225 N CA -0.418 52.068 53.050 -0.942 0.000 0.942 225 N CB 1.394 39.015 38.487 -1.443 0.000 1.115 225 N HN 0.486 nan 8.380 nan 0.000 0.505 226 V N 2.695 122.398 119.914 -0.352 0.000 2.626 226 V HA -0.107 4.012 4.120 -0.001 0.000 0.252 226 V C 1.663 177.631 176.094 -0.210 0.000 1.067 226 V CA 1.971 64.149 62.300 -0.203 0.000 1.081 226 V CB -0.749 30.942 31.823 -0.221 0.000 0.686 226 V HN 0.776 nan 8.190 nan 0.000 0.468 227 A N -0.482 122.171 122.820 -0.278 0.000 2.532 227 A HA 0.610 4.929 4.320 -0.001 0.000 0.273 227 A C 2.014 179.471 177.584 -0.212 0.000 1.342 227 A CA 0.642 52.547 52.037 -0.220 0.000 0.929 227 A CB -0.331 18.608 19.000 -0.101 0.000 1.051 227 A HN 0.423 nan 8.150 nan 0.000 0.521 228 A N 0.691 123.367 122.820 -0.239 0.000 1.940 228 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 228 A C 1.748 179.252 177.584 -0.134 0.000 1.176 228 A CA 1.917 53.836 52.037 -0.198 0.000 0.631 228 A CB -0.334 18.556 19.000 -0.183 0.000 0.814 228 A HN 0.509 nan 8.150 nan 0.000 0.446 229 N N -0.951 117.656 118.700 -0.155 0.000 2.270 229 N HA 0.113 4.853 4.740 -0.001 0.000 0.198 229 N C -0.188 175.233 175.510 -0.148 0.000 1.117 229 N CA -0.306 52.654 53.050 -0.150 0.000 0.845 229 N CB -0.304 38.033 38.487 -0.249 0.000 0.980 229 N HN 0.319 nan 8.380 nan 0.000 0.486 230 L N 1.826 122.938 121.223 -0.186 0.000 2.433 230 L HA 0.219 4.559 4.340 -0.001 0.000 0.275 230 L C 0.400 177.186 176.870 -0.141 0.000 1.128 230 L CA -0.260 54.435 54.840 -0.242 0.000 0.875 230 L CB -0.068 41.732 42.059 -0.432 0.000 1.171 230 L HN 0.167 nan 8.230 nan 0.000 0.463 231 S N 4.253 119.902 115.700 -0.085 0.000 2.593 231 S HA 0.104 4.573 4.470 -0.001 0.000 0.269 231 S C 1.149 175.725 174.600 -0.041 0.000 1.334 231 S CA -0.413 57.771 58.200 -0.028 0.000 1.015 231 S CB 0.763 63.972 63.200 0.015 0.000 0.912 231 S HN 0.757 nan 8.310 nan 0.000 0.541 232 L N 0.980 122.196 121.223 -0.012 0.000 2.043 232 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 232 L C 1.716 178.590 176.870 0.007 0.000 1.075 232 L CA 2.099 56.935 54.840 -0.005 0.000 0.752 232 L CB -1.107 40.961 42.059 0.016 0.000 0.891 232 L HN 0.773 nan 8.230 nan 0.000 0.432 233 D N -0.893 119.517 120.400 0.018 0.000 2.183 233 D HA -0.115 4.524 4.640 -0.001 0.000 0.203 233 D C 1.859 178.193 176.300 0.056 0.000 0.969 233 D CA 0.766 54.783 54.000 0.029 0.000 0.842 233 D CB -0.181 40.631 40.800 0.020 0.000 0.957 233 D HN 0.397 nan 8.370 nan 0.000 0.484 234 N N 0.443 119.177 118.700 0.057 0.000 2.300 234 N HA -0.072 4.667 4.740 -0.001 0.000 0.179 234 N C 1.825 177.446 175.510 0.185 0.000 1.016 234 N CA 0.134 53.253 53.050 0.115 0.000 0.876 234 N CB -0.251 38.290 38.487 0.091 0.000 0.979 234 N HN 0.163 nan 8.380 nan 0.000 0.432 235 L N 1.230 122.489 121.223 0.061 0.000 2.017 235 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 235 L C 2.044 179.024 176.870 0.183 0.000 1.073 235 L CA 1.738 56.615 54.840 0.061 0.000 0.745 235 L CB -0.997 40.942 42.059 -0.201 0.000 0.894 235 L HN 0.116 nan 8.230 nan 0.000 0.432 236 A N -0.362 122.526 122.820 0.114 0.000 1.908 236 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 236 A C 2.436 180.116 177.584 0.160 0.000 1.181 236 A CA 2.024 54.130 52.037 0.116 0.000 0.627 236 A CB -0.612 18.425 19.000 0.062 0.000 0.818 236 A HN 0.539 nan 8.150 nan 0.000 0.445 237 R N -2.134 118.471 120.500 0.175 0.000 2.081 237 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 237 R C 2.000 178.454 176.300 0.256 0.000 1.131 237 R CA 1.586 57.806 56.100 0.199 0.000 0.960 237 R CB -0.458 29.939 30.300 0.163 0.000 0.856 237 R HN 0.603 nan 8.270 nan 0.000 0.436 238 F N 0.893 120.941 119.950 0.163 0.000 2.146 238 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 238 F C 1.974 177.822 175.800 0.081 0.000 1.096 238 F CA 1.160 59.244 58.000 0.140 0.000 1.275 238 F CB -0.306 38.835 39.000 0.235 0.000 1.008 238 F HN -0.280 nan 8.300 nan 0.000 0.480 239 V N 0.089 120.043 119.914 0.067 0.000 2.295 239 V HA -0.346 3.773 4.120 -0.001 0.000 0.246 239 V C 2.390 178.437 176.094 -0.078 0.000 1.049 239 V CA 2.403 64.647 62.300 -0.093 0.000 1.024 239 V CB -1.085 30.786 31.823 0.080 0.000 0.648 239 V HN 0.499 nan 8.190 nan 0.000 0.447 240 H N 0.103 119.145 119.070 -0.048 0.000 2.319 240 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 240 H C 2.037 177.354 175.328 -0.020 0.000 1.092 240 H CA 2.100 58.135 56.048 -0.023 0.000 1.302 240 H CB -0.362 29.409 29.762 0.015 0.000 1.373 240 H HN 0.326 nan 8.280 nan 0.000 0.497 241 L N -1.006 120.168 121.223 -0.082 0.000 2.083 241 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 241 L C 2.769 179.596 176.870 -0.071 0.000 1.083 241 L CA 1.217 56.036 54.840 -0.034 0.000 0.752 241 L CB -0.461 41.625 42.059 0.044 0.000 0.899 241 L HN 0.456 nan 8.230 nan 0.000 0.433 242 C N -0.501 118.608 119.300 -0.319 0.000 2.446 242 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 242 C C 2.898 177.714 174.990 -0.291 0.000 1.275 242 C CA 0.506 59.251 59.018 -0.454 0.000 1.727 242 C CB -0.906 26.369 27.740 -0.775 0.000 2.010 242 C HN 0.441 nan 8.230 nan 0.000 0.486 243 R N 0.802 121.159 120.500 -0.239 0.000 2.081 243 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 243 R C 2.118 178.330 176.300 -0.147 0.000 1.131 243 R CA 1.384 57.383 56.100 -0.168 0.000 0.960 243 R CB -0.333 29.902 30.300 -0.107 0.000 0.856 243 R HN 0.650 nan 8.270 nan 0.000 0.436 244 E N -0.001 120.102 120.200 -0.161 0.000 2.058 244 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 244 E C 1.730 178.273 176.600 -0.094 0.000 0.997 244 E CA 1.249 57.610 56.400 -0.065 0.000 0.801 244 E CB -0.189 29.533 29.700 0.037 0.000 0.746 244 E HN 0.213 nan 8.360 nan 0.000 0.450 245 F N 1.111 120.801 119.950 -0.433 0.000 2.095 245 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 245 F C 2.190 177.753 175.800 -0.395 0.000 1.104 245 F CA 1.349 58.901 58.000 -0.747 0.000 1.232 245 F CB 0.018 38.514 39.000 -0.840 0.000 0.987 245 F HN -0.026 nan 8.300 nan 0.000 0.475 246 M N -0.053 119.426 119.600 -0.203 0.000 2.296 246 M HA -0.139 4.340 4.480 -0.001 0.000 0.265 246 M C 1.965 178.141 176.300 -0.207 0.000 1.064 246 M CA 1.310 56.488 55.300 -0.203 0.000 1.109 246 M CB -1.312 31.200 32.600 -0.146 0.000 1.396 246 M HN 0.277 nan 8.290 nan 0.000 0.430 247 E N 0.168 120.264 120.200 -0.175 0.000 2.107 247 E HA 0.066 4.416 4.350 -0.001 0.000 0.191 247 E C 0.257 176.776 176.600 -0.136 0.000 0.982 247 E CA 0.890 57.215 56.400 -0.125 0.000 0.809 247 E CB 0.199 29.851 29.700 -0.080 0.000 0.756 247 E HN 0.399 nan 8.360 nan 0.000 0.459 248 A N 1.590 124.301 122.820 -0.183 0.000 3.124 248 A HA 0.260 4.580 4.320 -0.001 0.000 0.295 248 A C -2.751 174.683 177.584 -0.251 0.000 1.199 248 A CA -1.145 50.802 52.037 -0.150 0.000 0.845 248 A CB 0.328 19.305 19.000 -0.038 0.000 1.381 248 A HN -0.096 nan 8.150 nan 0.000 0.537 249 P HA 0.373 nan 4.420 nan 0.000 0.271 249 P C -0.071 177.064 177.300 -0.275 0.000 1.216 249 P CA 0.359 62.897 63.100 -0.936 0.000 0.776 249 P CB 1.544 32.592 31.700 -1.086 0.000 0.881 250 S N 1.559 117.285 115.700 0.043 0.000 2.537 250 S HA 0.233 4.702 4.470 -0.001 0.000 0.270 250 S C 0.469 175.407 174.600 0.563 0.000 1.142 250 S CA -0.632 57.766 58.200 0.329 0.000 0.870 250 S CB 0.898 64.326 63.200 0.380 0.000 1.112 250 S HN 0.233 nan 8.310 nan 0.000 0.466 251 L N 4.943 126.396 121.223 0.383 0.000 2.191 251 L HA 0.215 4.555 4.340 -0.001 0.000 0.212 251 L C 2.193 179.313 176.870 0.417 0.000 1.103 251 L CA 2.655 57.742 54.840 0.413 0.000 0.769 251 L CB -0.973 41.209 42.059 0.205 0.000 0.908 251 L HN 0.929 nan 8.230 nan 0.000 0.438 252 G N -1.119 107.848 108.800 0.278 0.000 2.462 252 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.220 252 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.220 252 G C 1.351 176.263 174.900 0.021 0.000 1.121 252 G CA 0.876 46.036 45.100 0.100 0.000 0.758 252 G HN 0.451 nan 8.290 nan 0.000 0.559 253 F N -0.392 119.610 119.950 0.088 0.000 2.451 253 F HA 0.166 4.693 4.527 -0.001 0.000 0.299 253 F C 1.678 177.227 175.800 -0.419 0.000 1.101 253 F CA 0.540 58.438 58.000 -0.170 0.000 1.436 253 F CB -0.125 38.860 39.000 -0.025 0.000 1.074 253 F HN 0.109 nan 8.300 nan 0.000 0.553 254 F N -0.223 119.834 119.950 0.180 0.000 2.695 254 F HA 0.182 4.709 4.527 -0.001 0.000 0.303 254 F C 0.602 176.402 175.800 -0.000 0.000 1.091 254 F CA -0.197 57.843 58.000 0.067 0.000 1.300 254 F CB -0.217 38.826 39.000 0.071 0.000 1.071 254 F HN -0.339 nan 8.300 nan 0.000 0.578 255 K N 2.836 123.306 120.400 0.117 0.000 2.185 255 K HA 0.311 4.630 4.320 -0.001 0.000 0.269 255 K C -2.656 173.904 176.600 -0.068 0.000 0.987 255 K CA -1.990 54.320 56.287 0.038 0.000 0.865 255 K CB 0.910 33.436 32.500 0.043 0.000 1.090 255 K HN -0.208 nan 8.250 nan 0.000 0.450 256 P HA 0.041 nan 4.420 nan 0.000 0.276 256 P C -0.933 176.132 177.300 -0.391 0.000 1.230 256 P CA -0.342 62.635 63.100 -0.205 0.000 0.776 256 P CB 0.675 32.275 31.700 -0.167 0.000 0.888 257 K N 2.587 122.782 120.400 -0.341 0.000 2.126 257 K HA 0.298 4.618 4.320 -0.001 0.000 0.257 257 K C -0.008 176.297 176.600 -0.492 0.000 1.007 257 K CA -0.306 55.786 56.287 -0.323 0.000 0.928 257 K CB 0.131 32.524 32.500 -0.179 0.000 1.013 257 K HN 0.595 nan 8.250 nan 0.000 0.473 258 H N 0.306 119.363 119.070 -0.022 0.000 2.589 258 H HA 0.286 4.842 4.556 -0.001 0.000 0.335 258 H C -1.967 173.350 175.328 -0.019 0.000 1.019 258 H CA -1.698 54.342 56.048 -0.014 0.000 1.213 258 H CB 0.817 30.574 29.762 -0.008 0.000 1.472 258 H HN 0.405 nan 8.280 nan 0.000 0.508 259 P HA -0.151 nan 4.420 nan 0.000 0.270 259 P C 0.769 178.081 177.300 0.021 0.000 1.181 259 P CA 0.055 63.173 63.100 0.031 0.000 0.767 259 P CB 0.887 32.604 31.700 0.029 0.000 0.799 260 L N 0.833 122.054 121.223 -0.002 0.000 1.963 260 L HA -0.198 4.141 4.340 -0.001 0.000 0.220 260 L C 1.055 177.921 176.870 -0.008 0.000 1.076 260 L CA 1.817 56.651 54.840 -0.010 0.000 0.772 260 L CB -0.652 41.393 42.059 -0.023 0.000 0.892 260 L HN 0.621 nan 8.230 nan 0.000 0.435 261 E N 0.581 120.774 120.200 -0.011 0.000 4.156 261 E HA -0.217 4.133 4.350 -0.001 0.000 0.158 261 E C -0.809 175.778 176.600 -0.022 0.000 1.861 261 E CA 0.528 56.920 56.400 -0.013 0.000 0.926 261 E CB -0.831 28.866 29.700 -0.004 0.000 1.062 261 E HN 0.466 nan 8.360 nan 0.000 0.347 262 I N -0.262 120.287 120.570 -0.034 0.000 3.067 262 I HA 0.529 4.699 4.170 -0.001 0.000 0.312 262 I C 0.285 176.371 176.117 -0.052 0.000 1.073 262 I CA -1.170 60.103 61.300 -0.045 0.000 1.016 262 I CB 1.540 39.505 38.000 -0.059 0.000 1.227 262 I HN -0.037 nan 8.210 nan 0.000 0.456 263 E N 2.568 122.736 120.200 -0.054 0.000 2.392 263 E HA 0.155 4.504 4.350 -0.001 0.000 0.264 263 E C -2.049 174.497 176.600 -0.090 0.000 1.024 263 E CA -1.893 54.476 56.400 -0.052 0.000 0.903 263 E CB 0.274 29.949 29.700 -0.042 0.000 0.963 263 E HN 0.439 nan 8.360 nan 0.000 0.432 264 P HA -0.178 nan 4.420 nan 0.000 0.219 264 P C 1.189 178.380 177.300 -0.181 0.000 1.146 264 P CA 1.212 64.239 63.100 -0.121 0.000 0.808 264 P CB 0.379 32.103 31.700 0.039 0.000 0.779 265 E N 0.083 120.229 120.200 -0.091 0.000 2.107 265 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 265 E C 2.170 178.704 176.600 -0.110 0.000 0.982 265 E CA 1.113 57.469 56.400 -0.073 0.000 0.809 265 E CB -0.602 29.080 29.700 -0.029 0.000 0.756 265 E HN -0.015 nan 8.360 nan 0.000 0.459 266 R N -0.301 120.129 120.500 -0.117 0.000 2.075 266 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 266 R C 2.183 178.376 176.300 -0.177 0.000 1.126 266 R CA 1.243 57.274 56.100 -0.114 0.000 0.963 266 R CB -0.354 29.892 30.300 -0.089 0.000 0.858 266 R HN 0.301 nan 8.270 nan 0.000 0.435 267 L N 1.482 122.534 121.223 -0.285 0.000 2.046 267 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 267 L C 2.513 179.029 176.870 -0.591 0.000 1.077 267 L CA 1.678 56.247 54.840 -0.451 0.000 0.747 267 L CB -0.644 41.043 42.059 -0.619 0.000 0.896 267 L HN 0.110 nan 8.230 nan 0.000 0.432 268 R N -0.642 119.494 120.500 -0.606 0.000 2.083 268 R HA -0.185 4.155 4.340 -0.001 0.000 0.237 268 R C 2.269 178.520 176.300 -0.081 0.000 1.137 268 R CA 1.423 57.369 56.100 -0.256 0.000 0.951 268 R CB -0.111 30.173 30.300 -0.026 0.000 0.851 268 R HN 0.218 nan 8.270 nan 0.000 0.434 269 K N 0.618 120.966 120.400 -0.086 0.000 2.057 269 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 269 K C 2.121 178.700 176.600 -0.035 0.000 1.049 269 K CA 1.284 57.547 56.287 -0.040 0.000 0.931 269 K CB -0.324 32.152 32.500 -0.040 0.000 0.714 269 K HN 0.305 nan 8.250 nan 0.000 0.440 270 I N 0.507 121.036 120.570 -0.068 0.000 2.179 270 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 270 I C 2.244 178.355 176.117 -0.010 0.000 1.088 270 I CA 0.961 62.234 61.300 -0.045 0.000 1.357 270 I CB -0.228 37.730 38.000 -0.069 0.000 1.051 270 I HN -0.137 nan 8.210 nan 0.000 0.409 271 V N 0.509 120.423 119.914 -0.001 0.000 2.343 271 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 271 V C 2.456 178.596 176.094 0.077 0.000 1.051 271 V CA 2.016 64.361 62.300 0.075 0.000 1.036 271 V CB -0.698 31.236 31.823 0.185 0.000 0.654 271 V HN 0.494 nan 8.190 nan 0.000 0.451 272 E N 0.373 120.612 120.200 0.065 0.000 2.070 272 E HA -0.293 4.057 4.350 -0.001 0.000 0.197 272 E C 2.179 178.805 176.600 0.042 0.000 1.004 272 E CA 1.940 58.375 56.400 0.058 0.000 0.805 272 E CB -0.088 29.639 29.700 0.045 0.000 0.744 272 E HN 0.723 nan 8.360 nan 0.000 0.451 273 E N -0.237 119.980 120.200 0.028 0.000 2.150 273 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 273 E C 2.257 178.873 176.600 0.027 0.000 0.985 273 E CA 0.642 57.055 56.400 0.021 0.000 0.814 273 E CB 0.022 29.728 29.700 0.010 0.000 0.752 273 E HN 0.184 nan 8.360 nan 0.000 0.466 274 R N -0.497 120.023 120.500 0.033 0.000 2.148 274 R HA -0.011 4.329 4.340 -0.001 0.000 0.223 274 R C 1.467 177.796 176.300 0.049 0.000 1.088 274 R CA 0.700 56.824 56.100 0.040 0.000 0.985 274 R CB 0.021 30.348 30.300 0.045 0.000 0.880 274 R HN 0.264 nan 8.270 nan 0.000 0.451 275 G N 1.228 110.061 108.800 0.056 0.000 2.153 275 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.252 275 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.252 275 G C 0.260 175.205 174.900 0.074 0.000 0.994 275 G CA 0.689 45.825 45.100 0.061 0.000 0.698 275 G HN 0.478 nan 8.290 nan 0.000 0.521 276 T N -1.976 112.629 114.554 0.086 0.000 2.902 276 T HA 0.775 5.125 4.350 -0.001 0.000 0.280 276 T C 0.433 175.208 174.700 0.125 0.000 0.992 276 T CA 0.176 62.337 62.100 0.103 0.000 1.015 276 T CB 2.199 71.129 68.868 0.102 0.000 1.044 276 T HN 1.648 nan 8.240 nan 0.000 0.520 277 A N 1.479 124.389 122.820 0.150 0.000 2.309 277 A HA 0.607 4.926 4.320 -0.001 0.000 0.290 277 A C -0.272 177.471 177.584 0.266 0.000 1.206 277 A CA -0.684 51.473 52.037 0.200 0.000 0.850 277 A CB -0.078 19.042 19.000 0.200 0.000 1.118 277 A HN 0.783 nan 8.150 nan 0.000 0.523 278 V N 4.220 124.290 119.914 0.260 0.000 2.444 278 V HA 0.724 4.843 4.120 -0.001 0.000 0.294 278 V C -0.598 175.657 176.094 0.268 0.000 1.022 278 V CA -0.231 62.188 62.300 0.198 0.000 0.850 278 V CB 0.466 32.392 31.823 0.171 0.000 0.992 278 V HN 0.915 nan 8.190 nan 0.000 0.426 279 F N 2.604 122.616 119.950 0.103 0.000 2.741 279 F HA 0.984 5.511 4.527 -0.001 0.000 0.313 279 F C -0.567 175.342 175.800 0.182 0.000 1.153 279 F CA -1.128 56.928 58.000 0.094 0.000 0.931 279 F CB 1.454 40.494 39.000 0.066 0.000 1.335 279 F HN 0.601 nan 8.300 nan 0.000 0.460 280 A N 0.941 123.952 122.820 0.319 0.000 2.435 280 A HA 0.796 5.115 4.320 -0.001 0.000 0.304 280 A C -1.816 176.011 177.584 0.405 0.000 1.064 280 A CA -0.963 51.240 52.037 0.277 0.000 0.727 280 A CB 1.781 20.919 19.000 0.230 0.000 1.284 280 A HN 0.898 nan 8.150 nan 0.000 0.415 281 V N 2.347 122.506 119.914 0.408 0.000 2.350 281 V HA 0.363 4.483 4.120 -0.001 0.000 0.276 281 V C 0.250 176.529 176.094 0.308 0.000 1.028 281 V CA -0.434 62.099 62.300 0.389 0.000 0.860 281 V CB 1.083 33.144 31.823 0.396 0.000 0.990 281 V HN 0.856 nan 8.190 nan 0.000 0.453 282 K N 5.714 126.233 120.400 0.198 0.000 2.159 282 K HA 0.733 5.052 4.320 -0.001 0.000 0.266 282 K C -1.183 175.465 176.600 0.081 0.000 0.975 282 K CA -0.405 55.832 56.287 -0.083 0.000 0.865 282 K CB 1.231 33.656 32.500 -0.124 0.000 1.087 282 K HN 0.604 nan 8.250 nan 0.000 0.446 283 F N -0.465 119.489 119.950 0.006 0.000 2.713 283 F HA 0.483 5.009 4.527 -0.001 0.000 0.311 283 F C -0.927 175.080 175.800 0.345 0.000 1.141 283 F CA -1.435 56.685 58.000 0.201 0.000 0.939 283 F CB 0.748 39.807 39.000 0.098 0.000 1.325 283 F HN 0.258 nan 8.300 nan 0.000 0.453 284 R N 1.614 122.453 120.500 0.566 0.000 2.491 284 R HA 0.195 4.534 4.340 -0.001 0.000 0.283 284 R C -0.271 176.107 176.300 0.129 0.000 1.072 284 R CA -0.721 55.498 56.100 0.199 0.000 1.048 284 R CB 0.925 31.283 30.300 0.097 0.000 0.983 284 R HN 0.698 nan 8.270 nan 0.000 0.450 285 K N 4.561 124.919 120.400 -0.070 0.000 2.436 285 K HA 0.080 4.399 4.320 -0.001 0.000 0.282 285 K C -2.082 174.530 176.600 0.019 0.000 1.044 285 K CA -1.273 54.996 56.287 -0.030 0.000 1.028 285 K CB 0.426 32.871 32.500 -0.092 0.000 0.919 285 K HN 0.215 nan 8.250 nan 0.000 0.474 286 P HA -0.012 nan 4.420 nan 0.000 0.268 286 P C -0.953 176.354 177.300 0.011 0.000 1.205 286 P CA -0.162 62.962 63.100 0.040 0.000 0.771 286 P CB 0.519 32.248 31.700 0.048 0.000 0.858 287 D N 3.230 123.631 120.400 0.001 0.000 2.600 287 D HA 0.169 4.809 4.640 -0.001 0.000 0.226 287 D C -0.223 176.078 176.300 0.003 0.000 1.119 287 D CA -0.006 53.991 54.000 -0.005 0.000 1.051 287 D CB -1.080 39.712 40.800 -0.013 0.000 1.106 287 D HN 0.262 nan 8.370 nan 0.000 0.491 288 I N -1.122 119.455 120.570 0.011 0.000 2.969 288 I HA 0.513 4.682 4.170 -0.001 0.000 0.307 288 I C 0.145 176.282 176.117 0.034 0.000 1.149 288 I CA -1.493 59.817 61.300 0.017 0.000 1.008 288 I CB 1.654 39.664 38.000 0.016 0.000 1.232 288 I HN -0.121 nan 8.210 nan 0.000 0.435 289 V N 0.099 120.034 119.914 0.035 0.000 3.139 289 V HA 0.130 4.250 4.120 -0.001 0.000 0.307 289 V C 0.763 176.920 176.094 0.106 0.000 1.095 289 V CA 0.308 62.641 62.300 0.056 0.000 1.160 289 V CB 0.440 32.283 31.823 0.034 0.000 1.003 289 V HN 0.881 nan 8.190 nan 0.000 0.489 290 D N 1.115 121.606 120.400 0.152 0.000 2.149 290 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 290 D C 1.619 178.090 176.300 0.285 0.000 0.990 290 D CA 1.859 56.033 54.000 0.290 0.000 0.839 290 D CB -0.183 40.739 40.800 0.203 0.000 0.948 290 D HN 0.807 nan 8.370 nan 0.000 0.460 291 D N -0.078 120.431 120.400 0.182 0.000 2.263 291 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 291 D C 1.443 177.843 176.300 0.167 0.000 0.971 291 D CA 0.626 54.763 54.000 0.228 0.000 0.867 291 D CB -0.062 40.852 40.800 0.190 0.000 0.929 291 D HN 0.179 nan 8.370 nan 0.000 0.492 292 N N -0.267 118.493 118.700 0.099 0.000 2.387 292 N HA -0.005 4.734 4.740 -0.001 0.000 0.176 292 N C 1.592 177.105 175.510 0.006 0.000 1.022 292 N CA 0.022 53.087 53.050 0.026 0.000 0.883 292 N CB -0.211 38.287 38.487 0.019 0.000 1.019 292 N HN 0.079 nan 8.380 nan 0.000 0.435 293 L N -0.136 121.118 121.223 0.052 0.000 2.027 293 L HA -0.025 4.314 4.340 -0.001 0.000 0.206 293 L C 1.612 178.415 176.870 -0.112 0.000 1.074 293 L CA 1.676 56.501 54.840 -0.025 0.000 0.745 293 L CB -0.757 41.288 42.059 -0.024 0.000 0.898 293 L HN 0.107 nan 8.230 nan 0.000 0.433 294 Y N 0.034 120.295 120.300 -0.064 0.000 2.163 294 Y HA -0.089 4.461 4.550 -0.001 0.000 0.288 294 Y C -0.314 175.467 175.900 -0.198 0.000 1.136 294 Y CA 1.826 59.862 58.100 -0.107 0.000 1.147 294 Y CB -1.979 36.523 38.460 0.069 0.000 0.987 294 Y HN 0.275 nan 8.280 nan 0.000 0.509 295 P HA -0.178 nan 4.420 nan 0.000 0.218 295 P C 1.026 178.217 177.300 -0.182 0.000 1.148 295 P CA 1.830 64.814 63.100 -0.192 0.000 0.822 295 P CB -0.032 31.422 31.700 -0.410 0.000 0.784 296 Q N -0.961 118.734 119.800 -0.174 0.000 2.123 296 Q HA -0.034 4.306 4.340 -0.001 0.000 0.199 296 Q C 2.143 178.023 176.000 -0.201 0.000 0.966 296 Q CA 0.957 56.665 55.803 -0.158 0.000 0.845 296 Q CB -0.557 28.108 28.738 -0.120 0.000 0.907 296 Q HN 0.288 nan 8.270 nan 0.000 0.439 297 L N 0.583 121.600 121.223 -0.343 0.000 2.083 297 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 297 L C 2.104 178.646 176.870 -0.547 0.000 1.083 297 L CA 1.182 55.699 54.840 -0.539 0.000 0.752 297 L CB -0.337 41.065 42.059 -1.096 0.000 0.899 297 L HN 0.244 nan 8.230 nan 0.000 0.433 298 E N -0.131 119.791 120.200 -0.463 0.000 2.077 298 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 298 E C 2.286 178.867 176.600 -0.032 0.000 0.989 298 E CA 1.101 57.431 56.400 -0.118 0.000 0.800 298 E CB -0.096 29.607 29.700 0.005 0.000 0.746 298 E HN 0.326 nan 8.360 nan 0.000 0.452 299 R N 0.825 121.286 120.500 -0.066 0.000 2.073 299 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 299 R C 2.295 178.609 176.300 0.024 0.000 1.134 299 R CA 1.374 57.461 56.100 -0.021 0.000 0.952 299 R CB -0.272 29.997 30.300 -0.052 0.000 0.850 299 R HN 0.143 nan 8.270 nan 0.000 0.433 300 A N 0.612 123.432 122.820 0.000 0.000 1.873 300 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 300 A C 2.264 179.963 177.584 0.192 0.000 1.193 300 A CA 2.157 54.227 52.037 0.056 0.000 0.629 300 A CB -0.829 18.176 19.000 0.008 0.000 0.826 300 A HN 0.500 nan 8.150 nan 0.000 0.447 301 S N -0.864 114.963 115.700 0.212 0.000 2.365 301 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 301 S C 2.096 176.934 174.600 0.397 0.000 1.039 301 S CA 1.597 60.016 58.200 0.365 0.000 1.033 301 S CB -0.389 62.961 63.200 0.250 0.000 0.887 301 S HN 0.642 nan 8.310 nan 0.000 0.447 302 R N 1.189 121.826 120.500 0.229 0.000 2.073 302 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 302 R C 2.098 178.535 176.300 0.228 0.000 1.134 302 R CA 1.211 57.426 56.100 0.192 0.000 0.952 302 R CB -0.067 30.292 30.300 0.099 0.000 0.850 302 R HN 0.145 nan 8.270 nan 0.000 0.433 303 K N 0.426 120.939 120.400 0.188 0.000 2.057 303 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 303 K C 2.091 178.763 176.600 0.121 0.000 1.049 303 K CA 1.309 57.700 56.287 0.174 0.000 0.931 303 K CB -0.236 32.386 32.500 0.203 0.000 0.714 303 K HN 0.326 nan 8.250 nan 0.000 0.440 304 I N -0.105 120.564 120.570 0.165 0.000 2.286 304 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 304 I C 2.268 178.378 176.117 -0.012 0.000 1.104 304 I CA 0.694 61.982 61.300 -0.021 0.000 1.397 304 I CB -0.249 37.701 38.000 -0.082 0.000 1.072 304 I HN -0.041 nan 8.210 nan 0.000 0.417 305 F N 2.053 122.051 119.950 0.080 0.000 2.095 305 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 305 F C 2.459 178.279 175.800 0.033 0.000 1.104 305 F CA 1.960 60.031 58.000 0.118 0.000 1.232 305 F CB -0.138 38.996 39.000 0.223 0.000 0.987 305 F HN 0.027 nan 8.300 nan 0.000 0.475 306 E N -0.620 119.736 120.200 0.261 0.000 2.110 306 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 306 E C 2.040 178.600 176.600 -0.067 0.000 0.988 306 E CA 1.390 57.856 56.400 0.111 0.000 0.804 306 E CB -0.477 29.299 29.700 0.126 0.000 0.745 306 E HN 0.562 nan 8.360 nan 0.000 0.458 307 F N 1.435 121.191 119.950 -0.324 0.000 2.102 307 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 307 F C 1.835 177.471 175.800 -0.273 0.000 1.105 307 F CA 1.294 59.005 58.000 -0.482 0.000 1.239 307 F CB -0.168 38.178 39.000 -1.090 0.000 0.991 307 F HN -0.096 nan 8.300 nan 0.000 0.474 308 L N 0.243 121.258 121.223 -0.346 0.000 2.083 308 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 308 L C 2.446 179.139 176.870 -0.295 0.000 1.083 308 L CA 1.668 56.334 54.840 -0.290 0.000 0.752 308 L CB -0.829 41.111 42.059 -0.197 0.000 0.899 308 L HN 0.226 nan 8.230 nan 0.000 0.433 309 E N -0.041 119.965 120.200 -0.322 0.000 2.023 309 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 309 E C 2.381 178.848 176.600 -0.222 0.000 1.003 309 E CA 1.233 57.489 56.400 -0.239 0.000 0.809 309 E CB -0.080 29.535 29.700 -0.142 0.000 0.755 309 E HN 0.379 nan 8.360 nan 0.000 0.449 310 R N 0.529 120.883 120.500 -0.243 0.000 2.105 310 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 310 R C 1.636 177.758 176.300 -0.297 0.000 1.135 310 R CA 0.887 56.853 56.100 -0.223 0.000 0.967 310 R CB -0.015 30.167 30.300 -0.197 0.000 0.861 310 R HN 0.134 nan 8.270 nan 0.000 0.442 311 E N 0.345 120.275 120.200 -0.449 0.000 2.476 311 E HA 0.004 4.354 4.350 -0.001 0.000 0.191 311 E C -0.372 175.853 176.600 -0.625 0.000 1.064 311 E CA 0.041 56.149 56.400 -0.487 0.000 0.866 311 E CB -0.135 29.259 29.700 -0.509 0.000 0.952 311 E HN 0.335 nan 8.360 nan 0.000 0.492 312 N N -0.629 117.805 118.700 -0.444 0.000 2.776 312 N HA -0.192 4.548 4.740 -0.001 0.000 0.249 312 N C -0.042 175.203 175.510 -0.441 0.000 1.111 312 N CA 0.255 53.078 53.050 -0.379 0.000 0.711 312 N CB -1.570 36.721 38.487 -0.327 0.000 1.065 312 N HN 0.091 nan 8.380 nan 0.000 0.556 313 F N 0.248 120.115 119.950 -0.139 0.000 2.776 313 F HA 0.331 4.857 4.527 -0.001 0.000 0.300 313 F C 1.095 176.844 175.800 -0.085 0.000 1.116 313 F CA 0.131 58.077 58.000 -0.091 0.000 1.375 313 F CB 0.057 39.003 39.000 -0.090 0.000 1.109 313 F HN 0.094 nan 8.300 nan 0.000 0.585 314 M N 1.048 120.647 119.600 -0.002 0.000 2.917 314 M HA -0.151 4.328 4.480 -0.001 0.000 0.176 314 M C -2.576 173.703 176.300 -0.035 0.000 1.181 314 M CA -0.287 54.994 55.300 -0.033 0.000 0.723 314 M CB -1.592 31.011 32.600 0.006 0.000 1.207 314 M HN -0.150 nan 8.290 nan 0.000 0.761 315 P HA 0.142 nan 4.420 nan 0.000 0.271 315 P C 0.301 177.609 177.300 0.014 0.000 1.218 315 P CA -0.066 62.925 63.100 -0.180 0.000 0.780 315 P CB 1.013 32.294 31.700 -0.699 0.000 0.901 316 L N 1.742 123.062 121.223 0.162 0.000 2.185 316 L HA 0.171 4.510 4.340 -0.001 0.000 0.198 316 L C 1.447 178.524 176.870 0.344 0.000 1.079 316 L CA 1.104 56.073 54.840 0.215 0.000 0.780 316 L CB -0.168 41.974 42.059 0.138 0.000 0.955 316 L HN 0.400 nan 8.230 nan 0.000 0.462 317 R N -1.351 119.350 120.500 0.335 0.000 2.764 317 R HA 0.428 4.767 4.340 -0.001 0.000 0.270 317 R C -1.157 175.302 176.300 0.264 0.000 1.014 317 R CA -0.455 55.802 56.100 0.262 0.000 0.904 317 R CB 2.251 32.599 30.300 0.081 0.000 1.236 317 R HN 0.114 nan 8.270 nan 0.000 0.466 318 S N -0.045 115.721 115.700 0.111 0.000 2.638 318 S HA 0.957 5.426 4.470 -0.001 0.000 0.302 318 S C -0.894 173.611 174.600 -0.158 0.000 1.096 318 S CA -0.656 57.509 58.200 -0.060 0.000 0.953 318 S CB 2.425 65.646 63.200 0.035 0.000 1.107 318 S HN 0.783 nan 8.310 nan 0.000 0.503 319 A N 0.579 123.242 122.820 -0.263 0.000 2.599 319 A HA 0.877 5.196 4.320 -0.001 0.000 0.290 319 A C -1.430 176.058 177.584 -0.161 0.000 1.101 319 A CA -0.955 50.931 52.037 -0.251 0.000 0.674 319 A CB 0.823 19.681 19.000 -0.237 0.000 1.277 319 A HN 1.702 nan 8.150 nan 0.000 0.419 320 F N -1.220 118.680 119.950 -0.083 0.000 2.643 320 F HA 0.948 5.474 4.527 -0.001 0.000 0.314 320 F C -0.803 174.999 175.800 0.003 0.000 1.096 320 F CA -1.188 56.784 58.000 -0.046 0.000 0.953 320 F CB 1.780 40.759 39.000 -0.035 0.000 1.345 320 F HN 0.612 nan 8.300 nan 0.000 0.468 321 K N 1.413 121.992 120.400 0.299 0.000 2.553 321 K HA 0.794 5.113 4.320 -0.001 0.000 0.250 321 K C -2.062 174.683 176.600 0.242 0.000 0.953 321 K CA -0.496 55.926 56.287 0.225 0.000 0.800 321 K CB 1.901 34.476 32.500 0.125 0.000 1.243 321 K HN 1.171 nan 8.250 nan 0.000 0.435 322 A N 3.020 125.945 122.820 0.175 0.000 2.273 322 A HA 0.602 4.921 4.320 -0.001 0.000 0.315 322 A C -0.245 177.424 177.584 0.143 0.000 1.256 322 A CA -0.300 51.786 52.037 0.082 0.000 0.851 322 A CB 0.435 19.397 19.000 -0.063 0.000 1.172 322 A HN 0.904 nan 8.150 nan 0.000 0.508 323 S N 1.661 117.459 115.700 0.163 0.000 2.694 323 S HA 0.327 4.796 4.470 -0.001 0.000 0.278 323 S C 0.986 175.631 174.600 0.074 0.000 1.152 323 S CA 0.134 58.426 58.200 0.154 0.000 1.010 323 S CB 0.587 63.933 63.200 0.242 0.000 1.104 323 S HN 0.745 nan 8.310 nan 0.000 0.547 324 E N 0.206 120.440 120.200 0.056 0.000 2.153 324 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 324 E C 1.480 178.033 176.600 -0.077 0.000 0.988 324 E CA 1.497 57.899 56.400 0.004 0.000 0.811 324 E CB -0.284 29.422 29.700 0.010 0.000 0.746 324 E HN 0.855 nan 8.360 nan 0.000 0.466 325 E N -0.751 119.371 120.200 -0.130 0.000 2.206 325 E HA 0.148 4.498 4.350 -0.001 0.000 0.195 325 E C -0.204 175.992 176.600 -0.673 0.000 0.935 325 E CA 0.029 56.171 56.400 -0.431 0.000 0.875 325 E CB 0.457 29.824 29.700 -0.555 0.000 0.841 325 E HN 0.068 nan 8.360 nan 0.000 0.477 326 F N -0.450 119.446 119.950 -0.090 0.000 2.593 326 F HA 0.451 4.978 4.527 -0.001 0.000 0.320 326 F C -0.442 175.106 175.800 -0.420 0.000 1.060 326 F CA -1.189 56.638 58.000 -0.289 0.000 0.940 326 F CB 1.554 40.312 39.000 -0.404 0.000 1.268 326 F HN -0.109 nan 8.300 nan 0.000 0.475 327 C N 1.005 119.955 119.300 -0.583 0.000 2.493 327 C HA 0.680 5.140 4.460 -0.001 0.000 0.326 327 C C -1.242 173.167 174.990 -0.968 0.000 1.200 327 C CA -1.101 57.495 59.018 -0.703 0.000 1.739 327 C CB 0.824 28.014 27.740 -0.916 0.000 2.300 327 C HN 0.628 nan 8.230 nan 0.000 0.500 328 Y N 1.769 121.922 120.300 -0.245 0.000 2.373 328 Y HA 0.621 5.171 4.550 -0.001 0.000 0.336 328 Y C -0.158 175.754 175.900 0.019 0.000 0.979 328 Y CA -0.700 57.343 58.100 -0.095 0.000 1.080 328 Y CB 0.805 39.243 38.460 -0.038 0.000 1.190 328 Y HN 0.379 nan 8.280 nan 0.000 0.446 329 L N 5.333 126.691 121.223 0.225 0.000 2.287 329 L HA 0.559 4.899 4.340 -0.001 0.000 0.287 329 L C -0.828 175.955 176.870 -0.144 0.000 1.022 329 L CA -0.556 54.348 54.840 0.107 0.000 0.814 329 L CB 0.973 43.208 42.059 0.292 0.000 1.217 329 L HN 0.492 nan 8.230 nan 0.000 0.420 330 L N 3.777 124.732 121.223 -0.447 0.000 2.317 330 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 330 L C -0.913 175.408 176.870 -0.916 0.000 1.024 330 L CA -0.328 54.235 54.840 -0.461 0.000 0.810 330 L CB 1.341 43.259 42.059 -0.235 0.000 1.240 330 L HN 0.350 nan 8.230 nan 0.000 0.427 331 F N 0.495 120.230 119.950 -0.359 0.000 2.578 331 F HA 0.484 5.010 4.527 -0.001 0.000 0.311 331 F C -0.140 175.445 175.800 -0.357 0.000 1.094 331 F CA -0.695 57.072 58.000 -0.388 0.000 0.923 331 F CB 2.093 40.717 39.000 -0.626 0.000 1.230 331 F HN 0.376 nan 8.300 nan 0.000 0.450 332 E N 1.932 122.163 120.200 0.052 0.000 2.224 332 E HA 0.663 5.013 4.350 -0.001 0.000 0.265 332 E C -1.775 174.903 176.600 0.129 0.000 0.878 332 E CA -0.438 56.010 56.400 0.080 0.000 0.759 332 E CB 1.519 31.265 29.700 0.077 0.000 1.164 332 E HN 0.757 nan 8.360 nan 0.000 0.414 333 C N 3.205 122.599 119.300 0.156 0.000 2.561 333 C HA 0.264 4.724 4.460 -0.001 0.000 0.319 333 C C 1.167 176.236 174.990 0.131 0.000 1.198 333 C CA -0.528 58.578 59.018 0.146 0.000 1.665 333 C CB 1.697 29.552 27.740 0.191 0.000 2.258 333 C HN 0.890 nan 8.230 nan 0.000 0.493 334 Q N 0.623 120.489 119.800 0.109 0.000 2.378 334 Q HA 0.120 4.460 4.340 -0.001 0.000 0.205 334 Q C -0.013 176.050 176.000 0.105 0.000 0.954 334 Q CA 0.893 56.752 55.803 0.093 0.000 0.901 334 Q CB 0.192 28.971 28.738 0.069 0.000 0.981 334 Q HN 0.549 nan 8.270 nan 0.000 0.483 335 I N 1.003 121.661 120.570 0.147 0.000 2.354 335 I HA 0.120 4.290 4.170 -0.001 0.000 0.286 335 I C 0.607 176.844 176.117 0.200 0.000 1.007 335 I CA -0.089 61.319 61.300 0.180 0.000 1.167 335 I CB 1.501 39.640 38.000 0.231 0.000 1.320 335 I HN 0.023 nan 8.210 nan 0.000 0.458 336 K N 3.426 123.909 120.400 0.138 0.000 2.167 336 K HA 0.040 4.360 4.320 -0.001 0.000 0.203 336 K C 0.451 177.116 176.600 0.108 0.000 1.052 336 K CA 0.869 57.214 56.287 0.096 0.000 0.956 336 K CB 0.554 33.100 32.500 0.076 0.000 0.735 336 K HN 0.550 nan 8.250 nan 0.000 0.451 337 E N 0.332 120.627 120.200 0.158 0.000 2.335 337 E HA 0.344 4.693 4.350 -0.001 0.000 0.280 337 E C -1.880 174.827 176.600 0.179 0.000 0.918 337 E CA -0.420 56.084 56.400 0.173 0.000 0.765 337 E CB 1.762 31.524 29.700 0.104 0.000 1.218 337 E HN -0.010 nan 8.360 nan 0.000 0.425 338 I N 2.325 123.018 120.570 0.205 0.000 2.797 338 I HA 0.399 4.568 4.170 -0.001 0.000 0.307 338 I C -0.166 175.997 176.117 0.077 0.000 1.033 338 I CA -0.593 60.762 61.300 0.092 0.000 1.071 338 I CB 1.794 39.779 38.000 -0.026 0.000 1.255 338 I HN 0.702 nan 8.210 nan 0.000 0.445 339 S N 4.794 120.519 115.700 0.042 0.000 2.563 339 S HA 0.064 4.534 4.470 -0.001 0.000 0.284 339 S C 1.006 175.650 174.600 0.074 0.000 1.331 339 S CA -0.192 58.035 58.200 0.046 0.000 1.047 339 S CB 1.198 64.412 63.200 0.024 0.000 0.859 339 S HN 0.810 nan 8.310 nan 0.000 0.514 340 R N 1.944 122.492 120.500 0.081 0.000 2.070 340 R HA -0.009 4.330 4.340 -0.001 0.000 0.233 340 R C 0.913 177.318 176.300 0.175 0.000 1.137 340 R CA 1.311 57.478 56.100 0.112 0.000 0.945 340 R CB -0.774 29.587 30.300 0.103 0.000 0.845 340 R HN 0.654 nan 8.270 nan 0.000 0.430 341 V N 1.463 121.455 119.914 0.131 0.000 2.740 341 V HA 0.264 4.383 4.120 -0.001 0.000 0.303 341 V C -0.378 175.878 176.094 0.269 0.000 1.054 341 V CA 0.248 62.637 62.300 0.149 0.000 1.106 341 V CB 0.384 32.175 31.823 -0.053 0.000 0.957 341 V HN 0.309 nan 8.190 nan 0.000 0.486 342 F N 4.913 124.956 119.950 0.155 0.000 2.692 342 F HA 0.855 5.381 4.527 -0.001 0.000 0.320 342 F C -0.689 175.289 175.800 0.295 0.000 1.123 342 F CA -1.673 56.427 58.000 0.166 0.000 0.961 342 F CB 1.438 40.483 39.000 0.074 0.000 1.383 342 F HN 0.487 nan 8.300 nan 0.000 0.483 343 R N 1.257 121.909 120.500 0.254 0.000 2.445 343 R HA 0.743 5.082 4.340 -0.001 0.000 0.308 343 R C -1.263 175.214 176.300 0.295 0.000 0.961 343 R CA -0.969 55.238 56.100 0.178 0.000 0.862 343 R CB 1.790 32.224 30.300 0.224 0.000 1.144 343 R HN 0.736 nan 8.270 nan 0.000 0.447 344 R N 3.174 123.776 120.500 0.171 0.000 2.393 344 R HA 0.301 4.641 4.340 -0.001 0.000 0.315 344 R C -0.674 175.723 176.300 0.162 0.000 0.952 344 R CA -0.585 55.645 56.100 0.217 0.000 0.842 344 R CB 1.337 31.683 30.300 0.076 0.000 1.163 344 R HN 0.864 nan 8.270 nan 0.000 0.450 345 M N 3.635 123.178 119.600 -0.096 0.000 2.238 345 M HA 0.380 4.859 4.480 -0.001 0.000 0.347 345 M C -0.206 175.678 176.300 -0.693 0.000 1.173 345 M CA 0.444 55.271 55.300 -0.787 0.000 1.147 345 M CB 0.800 32.932 32.600 -0.780 0.000 1.547 345 M HN 0.845 nan 8.290 nan 0.000 0.455 346 G N 4.003 112.126 108.800 -1.129 0.000 3.175 346 G HA2 0.768 4.728 3.960 -0.001 0.000 0.255 346 G HA3 0.768 4.728 3.960 -0.001 0.000 0.255 346 G C -3.066 171.341 174.900 -0.820 0.000 1.352 346 G CA -1.056 43.180 45.100 -1.439 0.000 1.037 346 G HN 0.498 nan 8.290 nan 0.000 0.556 347 P HA 0.211 nan 4.420 nan 0.000 0.276 347 P C -0.578 176.626 177.300 -0.161 0.000 1.261 347 P CA -0.377 62.542 63.100 -0.302 0.000 0.800 347 P CB 0.859 32.438 31.700 -0.202 0.000 1.066 348 Q N -0.247 119.474 119.800 -0.132 0.000 2.432 348 Q HA 0.045 4.384 4.340 -0.001 0.000 0.264 348 Q C 1.184 177.187 176.000 0.003 0.000 1.035 348 Q CA 0.010 55.758 55.803 -0.092 0.000 0.908 348 Q CB 0.028 28.658 28.738 -0.180 0.000 1.280 348 Q HN 0.485 nan 8.270 nan 0.000 0.455 349 F N 1.052 121.019 119.950 0.029 0.000 2.250 349 F HA -0.170 4.357 4.527 -0.001 0.000 0.301 349 F C 1.549 177.423 175.800 0.124 0.000 1.077 349 F CA 1.284 59.360 58.000 0.125 0.000 1.348 349 F CB -0.206 38.791 39.000 -0.005 0.000 1.040 349 F HN 0.554 nan 8.300 nan 0.000 0.509 350 E N 0.270 120.065 120.200 -0.676 0.000 2.435 350 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 350 E C -0.064 176.432 176.600 -0.173 0.000 1.029 350 E CA 0.512 56.631 56.400 -0.468 0.000 0.865 350 E CB -0.846 28.435 29.700 -0.698 0.000 0.833 350 E HN 0.426 nan 8.360 nan 0.000 0.510 351 D N 2.338 122.662 120.400 -0.126 0.000 2.508 351 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 351 D C 0.893 177.177 176.300 -0.027 0.000 1.171 351 D CA -0.022 53.934 54.000 -0.074 0.000 1.006 351 D CB 0.353 41.102 40.800 -0.084 0.000 1.073 351 D HN 0.200 nan 8.370 nan 0.000 0.513 352 E N 2.882 123.076 120.200 -0.011 0.000 2.049 352 E HA -0.244 4.106 4.350 -0.001 0.000 0.198 352 E C 1.675 178.266 176.600 -0.016 0.000 1.007 352 E CA 1.030 57.434 56.400 0.006 0.000 0.809 352 E CB 0.317 30.026 29.700 0.014 0.000 0.749 352 E HN 0.394 nan 8.360 nan 0.000 0.450 353 R N 0.112 120.599 120.500 -0.022 0.000 2.097 353 R HA -0.156 4.184 4.340 -0.001 0.000 0.236 353 R C 2.150 178.431 176.300 -0.032 0.000 1.135 353 R CA 1.760 57.845 56.100 -0.026 0.000 0.934 353 R CB -0.507 29.778 30.300 -0.026 0.000 0.846 353 R HN 0.312 nan 8.270 nan 0.000 0.431 354 N N 0.226 118.904 118.700 -0.037 0.000 2.409 354 N HA -0.067 4.673 4.740 -0.001 0.000 0.179 354 N C 1.884 177.370 175.510 -0.039 0.000 1.032 354 N CA 0.684 53.713 53.050 -0.036 0.000 0.898 354 N CB 0.037 38.494 38.487 -0.050 0.000 0.971 354 N HN 0.038 nan 8.380 nan 0.000 0.441 355 V N 1.691 121.565 119.914 -0.066 0.000 2.295 355 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 355 V C 2.483 178.485 176.094 -0.153 0.000 1.049 355 V CA 1.518 63.734 62.300 -0.141 0.000 1.024 355 V CB -0.366 31.382 31.823 -0.124 0.000 0.648 355 V HN 0.153 nan 8.190 nan 0.000 0.447 356 K N 0.665 121.002 120.400 -0.105 0.000 2.032 356 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 356 K C 2.104 178.651 176.600 -0.088 0.000 1.048 356 K CA 1.690 57.917 56.287 -0.100 0.000 0.927 356 K CB -0.357 32.106 32.500 -0.061 0.000 0.712 356 K HN 0.362 nan 8.250 nan 0.000 0.441 357 K N -0.857 119.512 120.400 -0.052 0.000 2.026 357 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 357 K C 2.159 178.737 176.600 -0.037 0.000 1.048 357 K CA 1.631 57.896 56.287 -0.037 0.000 0.929 357 K CB -0.414 32.079 32.500 -0.012 0.000 0.713 357 K HN 0.159 nan 8.250 nan 0.000 0.439 358 F N 1.913 121.761 119.950 -0.170 0.000 2.126 358 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 358 F C 1.795 177.462 175.800 -0.222 0.000 1.096 358 F CA 1.306 59.191 58.000 -0.191 0.000 1.255 358 F CB -0.104 38.759 39.000 -0.228 0.000 0.997 358 F HN -0.093 nan 8.300 nan 0.000 0.479 359 L N -0.926 120.144 121.223 -0.256 0.000 2.478 359 L HA -0.073 4.267 4.340 -0.001 0.000 0.223 359 L C 2.102 178.826 176.870 -0.243 0.000 1.140 359 L CA 0.546 55.186 54.840 -0.334 0.000 0.842 359 L CB -0.583 41.256 42.059 -0.366 0.000 0.953 359 L HN 0.034 nan 8.230 nan 0.000 0.452 360 S N -1.001 114.583 115.700 -0.193 0.000 2.496 360 S HA 0.073 4.542 4.470 -0.001 0.000 0.224 360 S C 0.872 175.387 174.600 -0.141 0.000 0.996 360 S CA 0.086 58.203 58.200 -0.138 0.000 0.927 360 S CB -0.026 63.114 63.200 -0.099 0.000 0.774 360 S HN 0.256 nan 8.310 nan 0.000 0.524 361 R N 3.752 124.138 120.500 -0.191 0.000 2.623 361 R HA 0.102 4.442 4.340 -0.001 0.000 0.271 361 R C -0.302 175.910 176.300 -0.146 0.000 1.043 361 R CA -0.107 55.893 56.100 -0.167 0.000 1.083 361 R CB -0.346 29.824 30.300 -0.216 0.000 0.974 361 R HN 0.383 nan 8.270 nan 0.000 0.436 362 N N 2.401 121.040 118.700 -0.102 0.000 2.430 362 N HA 0.213 4.952 4.740 -0.001 0.000 0.265 362 N C -0.458 175.002 175.510 -0.083 0.000 1.100 362 N CA -0.297 52.703 53.050 -0.085 0.000 0.961 362 N CB 1.056 39.504 38.487 -0.065 0.000 1.075 362 N HN 0.324 nan 8.380 nan 0.000 0.478 363 R N 0.649 121.101 120.500 -0.080 0.000 2.808 363 R HA 0.624 4.964 4.340 -0.001 0.000 0.272 363 R C 0.331 176.573 176.300 -0.097 0.000 0.995 363 R CA -1.053 55.010 56.100 -0.062 0.000 0.917 363 R CB 1.559 31.840 30.300 -0.032 0.000 1.217 363 R HN 0.582 nan 8.270 nan 0.000 0.471 364 A N 1.334 124.055 122.820 -0.165 0.000 2.015 364 A HA 0.064 4.384 4.320 -0.001 0.000 0.219 364 A C 0.068 177.267 177.584 -0.642 0.000 1.163 364 A CA 1.260 53.023 52.037 -0.456 0.000 0.646 364 A CB -0.089 18.521 19.000 -0.649 0.000 0.806 364 A HN 0.398 nan 8.150 nan 0.000 0.448 365 F N -1.418 118.583 119.950 0.085 0.000 2.579 365 F HA 0.524 5.051 4.527 -0.001 0.000 0.324 365 F C 0.503 176.415 175.800 0.186 0.000 1.058 365 F CA -1.096 56.995 58.000 0.152 0.000 0.944 365 F CB 1.266 40.405 39.000 0.233 0.000 1.245 365 F HN -0.142 nan 8.300 nan 0.000 0.477 366 R N 1.854 122.609 120.500 0.425 0.000 2.401 366 R HA 0.281 4.620 4.340 -0.001 0.000 0.299 366 R C -2.356 174.191 176.300 0.412 0.000 1.064 366 R CA -1.425 54.872 56.100 0.328 0.000 1.000 366 R CB 0.063 30.540 30.300 0.295 0.000 0.973 366 R HN 0.228 nan 8.270 nan 0.000 0.438 367 P HA -0.031 nan 4.420 nan 0.000 0.269 367 P C -0.980 176.667 177.300 0.578 0.000 1.217 367 P CA 0.187 63.502 63.100 0.358 0.000 0.783 367 P CB 0.398 32.256 31.700 0.264 0.000 0.898 368 F N -1.535 118.653 119.950 0.397 0.000 2.626 368 F HA 0.679 5.206 4.527 -0.001 0.000 0.311 368 F C -1.080 174.740 175.800 0.033 0.000 1.088 368 F CA -1.458 56.660 58.000 0.198 0.000 0.949 368 F CB 0.817 39.849 39.000 0.054 0.000 1.322 368 F HN 0.004 nan 8.300 nan 0.000 0.461 369 I N 1.606 122.079 120.570 -0.161 0.000 2.385 369 I HA 0.401 4.571 4.170 -0.001 0.000 0.294 369 I C -0.640 175.491 176.117 0.023 0.000 0.988 369 I CA -0.254 60.822 61.300 -0.375 0.000 1.265 369 I CB 1.693 39.305 38.000 -0.646 0.000 1.388 369 I HN 0.786 nan 8.210 nan 0.000 0.480 370 E N 6.414 126.675 120.200 0.102 0.000 2.291 370 E HA 0.233 4.583 4.350 -0.001 0.000 0.276 370 E C -0.941 175.744 176.600 0.143 0.000 0.896 370 E CA -0.617 55.858 56.400 0.124 0.000 0.774 370 E CB 0.974 30.734 29.700 0.099 0.000 1.227 370 E HN 0.608 nan 8.360 nan 0.000 0.413 371 N N 3.103 121.842 118.700 0.064 0.000 2.714 371 N HA -0.239 4.501 4.740 -0.001 0.000 0.252 371 N C 0.587 176.148 175.510 0.085 0.000 1.014 371 N CA 1.631 54.723 53.050 0.070 0.000 0.735 371 N CB -1.279 37.263 38.487 0.092 0.000 0.924 371 N HN 1.021 nan 8.380 nan 0.000 0.540 372 G N -0.769 108.060 108.800 0.048 0.000 2.179 372 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.260 372 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.260 372 G C 0.025 174.999 174.900 0.123 0.000 0.977 372 G CA 0.813 45.994 45.100 0.136 0.000 0.641 372 G HN 0.842 nan 8.290 nan 0.000 0.533 373 R N -0.892 119.609 120.500 0.001 0.000 2.686 373 R HA 0.573 4.912 4.340 -0.001 0.000 0.283 373 R C -0.741 175.416 176.300 -0.238 0.000 0.978 373 R CA -1.177 54.858 56.100 -0.109 0.000 0.897 373 R CB 1.012 31.238 30.300 -0.124 0.000 1.192 373 R HN 0.105 nan 8.270 nan 0.000 0.457 374 W N 3.139 124.252 121.300 -0.311 0.000 2.218 374 W HA 0.317 4.977 4.660 -0.001 0.000 0.326 374 W C -0.637 175.440 176.519 -0.736 0.000 1.276 374 W CA 0.179 57.310 57.345 -0.357 0.000 1.210 374 W CB 0.656 29.931 29.460 -0.308 0.000 1.143 374 W HN 0.430 nan 8.180 nan 0.000 0.563 375 W N 1.576 122.688 121.300 -0.314 0.000 2.962 375 W HA 0.699 5.359 4.660 -0.001 0.000 0.341 375 W C -0.595 175.687 176.519 -0.395 0.000 1.155 375 W CA -1.112 55.917 57.345 -0.527 0.000 1.165 375 W CB 1.350 30.162 29.460 -1.081 0.000 1.435 375 W HN 0.402 nan 8.180 nan 0.000 0.546 376 A N 1.478 124.358 122.820 0.099 0.000 2.414 376 A HA 0.812 5.131 4.320 -0.001 0.000 0.306 376 A C -1.835 175.706 177.584 -0.072 0.000 1.054 376 A CA -0.754 51.290 52.037 0.011 0.000 0.724 376 A CB 0.615 19.602 19.000 -0.022 0.000 1.267 376 A HN 0.405 nan 8.150 nan 0.000 0.418 377 F N 1.638 121.707 119.950 0.197 0.000 2.444 377 F HA 0.401 4.928 4.527 -0.001 0.000 0.360 377 F C 0.936 176.702 175.800 -0.056 0.000 1.106 377 F CA 0.505 58.545 58.000 0.067 0.000 1.170 377 F CB 0.720 39.796 39.000 0.126 0.000 1.113 377 F HN 0.615 nan 8.300 nan 0.000 0.521 378 E N 2.189 122.269 120.200 -0.200 0.000 2.355 378 E HA 0.556 4.906 4.350 -0.001 0.000 0.261 378 E C -0.851 175.687 176.600 -0.104 0.000 0.943 378 E CA -1.235 55.013 56.400 -0.252 0.000 0.806 378 E CB 1.785 31.222 29.700 -0.439 0.000 1.286 378 E HN 0.252 nan 8.360 nan 0.000 0.424 379 M N 1.501 121.206 119.600 0.175 0.000 2.205 379 M HA 0.358 4.838 4.480 -0.001 0.000 0.344 379 M C -0.138 176.399 176.300 0.395 0.000 1.085 379 M CA -0.340 55.133 55.300 0.288 0.000 1.001 379 M CB 0.849 33.555 32.600 0.176 0.000 1.626 379 M HN 0.322 nan 8.290 nan 0.000 0.442 380 R N 1.562 122.253 120.500 0.319 0.000 2.679 380 R HA 0.052 4.392 4.340 -0.001 0.000 0.268 380 R C 0.891 177.139 176.300 -0.087 0.000 1.044 380 R CA 0.105 56.183 56.100 -0.037 0.000 1.105 380 R CB 0.963 31.161 30.300 -0.169 0.000 0.989 380 R HN 0.593 nan 8.270 nan 0.000 0.447 381 K N 1.200 121.437 120.400 -0.271 0.000 2.155 381 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 381 K C 0.062 176.653 176.600 -0.016 0.000 1.052 381 K CA 1.105 57.315 56.287 -0.128 0.000 0.948 381 K CB 0.083 32.529 32.500 -0.090 0.000 0.728 381 K HN 0.393 nan 8.250 nan 0.000 0.448 382 F N -3.651 116.371 119.950 0.119 0.000 2.613 382 F HA 0.450 4.977 4.527 -0.001 0.000 0.314 382 F C 0.547 176.451 175.800 0.173 0.000 1.075 382 F CA -1.151 56.928 58.000 0.133 0.000 0.945 382 F CB 1.600 40.688 39.000 0.148 0.000 1.310 382 F HN -0.420 nan 8.300 nan 0.000 0.467 383 T N -0.750 114.052 114.554 0.415 0.000 2.986 383 T HA 0.200 4.550 4.350 -0.001 0.000 0.264 383 T C 0.013 174.943 174.700 0.383 0.000 0.964 383 T CA 0.861 63.159 62.100 0.331 0.000 0.895 383 T CB -0.040 68.937 68.868 0.182 0.000 1.163 383 T HN 0.996 nan 8.240 nan 0.000 0.517 384 T N -0.547 114.142 114.554 0.225 0.000 2.907 384 T HA 0.533 4.882 4.350 -0.001 0.000 0.292 384 T C -2.302 171.967 174.700 -0.718 0.000 1.043 384 T CA -1.761 60.272 62.100 -0.111 0.000 1.003 384 T CB 2.182 70.976 68.868 -0.123 0.000 1.084 384 T HN -0.293 nan 8.240 nan 0.000 0.483 385 P HA -0.026 nan 4.420 nan 0.000 0.220 385 P C 0.930 177.606 177.300 -1.040 0.000 1.148 385 P CA 1.010 63.246 63.100 -1.440 0.000 0.803 385 P CB 0.264 31.421 31.700 -0.904 0.000 0.782 386 E N 0.754 120.340 120.200 -1.022 0.000 2.031 386 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 386 E C 2.109 178.418 176.600 -0.485 0.000 0.994 386 E CA 1.419 57.274 56.400 -0.909 0.000 0.800 386 E CB -0.696 28.642 29.700 -0.603 0.000 0.752 386 E HN 0.410 nan 8.360 nan 0.000 0.447 387 E N -0.193 119.800 120.200 -0.345 0.000 2.110 387 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 387 E C 2.184 178.573 176.600 -0.351 0.000 0.988 387 E CA 0.964 57.253 56.400 -0.184 0.000 0.804 387 E CB -0.279 29.425 29.700 0.008 0.000 0.745 387 E HN 0.369 nan 8.360 nan 0.000 0.458 388 G N 0.789 109.202 108.800 -0.646 0.000 2.418 388 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 388 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 388 G C 1.732 176.314 174.900 -0.530 0.000 1.158 388 G CA 0.681 45.079 45.100 -1.171 0.000 0.771 388 G HN 0.135 nan 8.290 nan 0.000 0.545 389 V N 0.553 120.262 119.914 -0.341 0.000 2.515 389 V HA -0.104 4.015 4.120 -0.001 0.000 0.250 389 V C 2.743 178.703 176.094 -0.223 0.000 1.058 389 V CA 1.930 64.059 62.300 -0.284 0.000 1.064 389 V CB -0.420 31.322 31.823 -0.135 0.000 0.675 389 V HN 0.400 nan 8.190 nan 0.000 0.461 390 R N 0.186 120.617 120.500 -0.115 0.000 2.083 390 R HA -0.206 4.133 4.340 -0.001 0.000 0.237 390 R C 2.642 178.988 176.300 0.077 0.000 1.137 390 R CA 2.058 58.229 56.100 0.119 0.000 0.951 390 R CB -0.491 29.869 30.300 0.100 0.000 0.851 390 R HN 0.487 nan 8.270 nan 0.000 0.434 391 S N -0.699 114.973 115.700 -0.047 0.000 2.348 391 S HA -0.219 4.250 4.470 -0.001 0.000 0.221 391 S C 1.865 176.442 174.600 -0.039 0.000 1.033 391 S CA 1.293 59.502 58.200 0.014 0.000 1.010 391 S CB -0.559 62.697 63.200 0.094 0.000 0.891 391 S HN 0.557 nan 8.310 nan 0.000 0.442 392 Y N 2.108 122.159 120.300 -0.415 0.000 2.128 392 Y HA -0.054 4.496 4.550 -0.001 0.000 0.284 392 Y C 2.523 178.262 175.900 -0.269 0.000 1.154 392 Y CA 1.510 59.304 58.100 -0.510 0.000 1.149 392 Y CB -1.046 36.552 38.460 -1.437 0.000 0.976 392 Y HN 0.334 nan 8.280 nan 0.000 0.505 393 A N -0.512 122.093 122.820 -0.358 0.000 1.933 393 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 393 A C 2.428 179.838 177.584 -0.290 0.000 1.175 393 A CA 2.212 53.956 52.037 -0.488 0.000 0.628 393 A CB -1.275 17.181 19.000 -0.906 0.000 0.814 393 A HN 0.598 nan 8.150 nan 0.000 0.444 394 S N -1.331 114.334 115.700 -0.058 0.000 2.406 394 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 394 S C 1.784 176.487 174.600 0.171 0.000 1.020 394 S CA 1.756 60.072 58.200 0.193 0.000 0.965 394 S CB -0.820 62.545 63.200 0.274 0.000 0.798 394 S HN 0.456 nan 8.310 nan 0.000 0.488 395 T N 0.918 115.477 114.554 0.009 0.000 2.894 395 T HA 0.074 4.424 4.350 -0.001 0.000 0.258 395 T C 0.942 175.372 174.700 -0.450 0.000 1.043 395 T CA 0.817 62.832 62.100 -0.141 0.000 1.141 395 T CB -0.273 68.494 68.868 -0.168 0.000 0.873 395 T HN 0.572 nan 8.240 nan 0.000 0.449 396 H N 0.635 119.422 119.070 -0.472 0.000 2.488 396 H HA 0.092 4.647 4.556 -0.001 0.000 0.294 396 H C 1.491 176.459 175.328 -0.600 0.000 1.088 396 H CA -0.407 55.240 56.048 -0.669 0.000 1.086 396 H CB -0.110 29.019 29.762 -1.055 0.000 1.569 396 H HN 0.593 nan 8.280 nan 0.000 0.548 397 W N 0.449 121.600 121.300 -0.248 0.000 2.308 397 W HA -0.274 4.386 4.660 -0.001 0.000 0.301 397 W C 1.400 177.841 176.519 -0.131 0.000 1.220 397 W CA 1.020 58.237 57.345 -0.213 0.000 1.240 397 W CB -1.163 28.200 29.460 -0.162 0.000 1.142 397 W HN 0.309 nan 8.180 nan 0.000 0.521 398 H N 0.898 119.372 119.070 -0.993 0.000 2.456 398 H HA -0.113 4.442 4.556 -0.001 0.000 0.296 398 H C 2.022 177.142 175.328 -0.345 0.000 1.079 398 H CA 2.705 58.264 56.048 -0.815 0.000 1.322 398 H CB -0.296 28.729 29.762 -1.229 0.000 1.388 398 H HN 0.015 nan 8.280 nan 0.000 0.538 399 T N -0.289 114.092 114.554 -0.288 0.000 3.129 399 T HA 0.117 4.466 4.350 -0.001 0.000 0.251 399 T C 0.775 175.395 174.700 -0.135 0.000 1.117 399 T CA -0.004 61.987 62.100 -0.182 0.000 1.034 399 T CB -0.240 68.587 68.868 -0.068 0.000 0.968 399 T HN 0.279 nan 8.240 nan 0.000 0.526 400 L N 1.577 122.712 121.223 -0.147 0.000 2.978 400 L HA 0.449 4.788 4.340 -0.001 0.000 0.239 400 L C 0.902 177.699 176.870 -0.121 0.000 1.293 400 L CA -0.537 54.240 54.840 -0.105 0.000 1.085 400 L CB -0.431 41.554 42.059 -0.123 0.000 1.432 400 L HN 0.296 nan 8.230 nan 0.000 0.512 401 G N 0.557 109.277 108.800 -0.134 0.000 2.785 401 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.686 401 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.686 401 G C 0.133 174.955 174.900 -0.129 0.000 1.155 401 G CA -0.149 44.875 45.100 -0.127 0.000 0.760 401 G HN 0.227 nan 8.290 nan 0.000 0.624 402 K N 0.998 121.329 120.400 -0.115 0.000 2.009 402 K HA -0.069 4.251 4.320 -0.001 0.000 0.210 402 K C 2.156 178.738 176.600 -0.030 0.000 1.049 402 K CA 2.870 59.105 56.287 -0.088 0.000 0.929 402 K CB -0.491 31.972 32.500 -0.062 0.000 0.714 402 K HN 0.599 nan 8.250 nan 0.000 0.440 403 N N -0.896 117.786 118.700 -0.030 0.000 2.336 403 N HA -0.012 4.728 4.740 -0.001 0.000 0.177 403 N C 1.542 177.040 175.510 -0.019 0.000 1.018 403 N CA 0.758 53.802 53.050 -0.009 0.000 0.878 403 N CB 0.155 38.640 38.487 -0.004 0.000 0.997 403 N HN -0.097 nan 8.380 nan 0.000 0.433 404 V N 0.723 120.605 119.914 -0.053 0.000 2.358 404 V HA -0.114 4.006 4.120 -0.001 0.000 0.246 404 V C 2.357 178.316 176.094 -0.225 0.000 1.047 404 V CA 2.086 64.310 62.300 -0.127 0.000 1.035 404 V CB -1.129 30.613 31.823 -0.135 0.000 0.658 404 V HN 0.434 nan 8.190 nan 0.000 0.452 405 G N -0.546 108.189 108.800 -0.110 0.000 2.418 405 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 405 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 405 G C 1.461 176.435 174.900 0.122 0.000 1.158 405 G CA 0.858 45.970 45.100 0.019 0.000 0.771 405 G HN 0.568 nan 8.290 nan 0.000 0.545 406 E N 0.122 120.370 120.200 0.080 0.000 2.150 406 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 406 E C 2.658 179.212 176.600 -0.078 0.000 0.985 406 E CA 0.899 57.292 56.400 -0.011 0.000 0.814 406 E CB -0.075 29.637 29.700 0.020 0.000 0.752 406 E HN 0.406 nan 8.360 nan 0.000 0.466 407 S N 0.564 116.237 115.700 -0.045 0.000 2.355 407 S HA -0.109 4.361 4.470 -0.001 0.000 0.222 407 S C 1.973 176.570 174.600 -0.006 0.000 1.031 407 S CA 0.748 58.956 58.200 0.013 0.000 0.993 407 S CB -0.112 63.156 63.200 0.113 0.000 0.859 407 S HN 0.167 nan 8.310 nan 0.000 0.453 408 I N 1.280 121.748 120.570 -0.170 0.000 2.361 408 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 408 I C 2.773 178.883 176.117 -0.013 0.000 1.133 408 I CA 1.099 62.311 61.300 -0.146 0.000 1.413 408 I CB -0.310 37.460 38.000 -0.383 0.000 1.073 408 I HN 0.308 nan 8.210 nan 0.000 0.424 409 R N 1.139 121.537 120.500 -0.171 0.000 2.091 409 R HA -0.217 4.123 4.340 -0.001 0.000 0.238 409 R C 2.054 178.213 176.300 -0.236 0.000 1.136 409 R CA 1.864 57.701 56.100 -0.437 0.000 0.959 409 R CB -0.098 29.564 30.300 -1.064 0.000 0.856 409 R HN 0.429 nan 8.270 nan 0.000 0.437 410 E N -1.525 118.601 120.200 -0.124 0.000 2.047 410 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 410 E C -0.186 176.483 176.600 0.115 0.000 0.987 410 E CA 1.105 57.492 56.400 -0.022 0.000 0.799 410 E CB 0.099 29.808 29.700 0.016 0.000 0.752 410 E HN 0.284 nan 8.360 nan 0.000 0.449 411 Y N -0.252 120.071 120.300 0.040 0.000 2.424 411 Y HA 0.345 4.894 4.550 -0.001 0.000 0.323 411 Y C -1.897 174.142 175.900 0.232 0.000 1.174 411 Y CA -1.467 56.671 58.100 0.064 0.000 1.060 411 Y CB 0.828 39.321 38.460 0.056 0.000 1.314 411 Y HN -0.030 nan 8.280 nan 0.000 0.439 412 F N 2.686 122.193 119.950 -0.739 0.000 2.662 412 F HA 0.819 5.346 4.527 -0.001 0.000 0.312 412 F C -1.743 173.622 175.800 -0.725 0.000 1.113 412 F CA -0.997 56.551 58.000 -0.752 0.000 0.951 412 F CB 2.115 40.972 39.000 -0.238 0.000 1.344 412 F HN 0.560 nan 8.300 nan 0.000 0.462 413 E N 1.724 121.734 120.200 -0.316 0.000 2.293 413 E HA 0.606 4.956 4.350 -0.001 0.000 0.270 413 E C -1.790 174.891 176.600 0.134 0.000 0.879 413 E CA -0.910 55.383 56.400 -0.178 0.000 0.756 413 E CB 2.473 32.108 29.700 -0.108 0.000 1.208 413 E HN 0.748 nan 8.360 nan 0.000 0.428 414 I N 5.059 125.700 120.570 0.120 0.000 2.321 414 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 414 I C -0.546 175.637 176.117 0.110 0.000 0.998 414 I CA -0.404 61.003 61.300 0.178 0.000 1.227 414 I CB 1.022 39.107 38.000 0.141 0.000 1.368 414 I HN 0.400 nan 8.210 nan 0.000 0.466 415 I N 6.242 126.906 120.570 0.157 0.000 2.436 415 I HA 0.466 4.636 4.170 -0.001 0.000 0.289 415 I C -0.083 176.094 176.117 0.101 0.000 1.010 415 I CA -0.093 61.261 61.300 0.090 0.000 1.098 415 I CB 1.845 39.894 38.000 0.082 0.000 1.266 415 I HN 0.617 nan 8.210 nan 0.000 0.434 416 S N 3.437 119.146 115.700 0.014 0.000 2.776 416 S HA 0.955 5.424 4.470 -0.001 0.000 0.292 416 S C 0.053 174.560 174.600 -0.156 0.000 1.187 416 S CA -0.238 57.951 58.200 -0.019 0.000 0.834 416 S CB 1.447 64.675 63.200 0.048 0.000 1.199 416 S HN 1.327 nan 8.310 nan 0.000 0.514 417 G N 1.066 109.745 108.800 -0.201 0.000 2.552 417 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.265 417 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.265 417 G C 0.395 174.970 174.900 -0.541 0.000 1.234 417 G CA 0.697 45.658 45.100 -0.231 0.000 0.944 417 G HN 1.009 nan 8.290 nan 0.000 0.568 418 E N 0.340 120.390 120.200 -0.251 0.000 2.204 418 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 418 E C 2.499 178.989 176.600 -0.183 0.000 0.989 418 E CA 1.360 57.679 56.400 -0.136 0.000 0.824 418 E CB -0.116 29.621 29.700 0.062 0.000 0.756 418 E HN 0.529 nan 8.360 nan 0.000 0.477 419 K N 0.056 120.349 120.400 -0.180 0.000 2.211 419 K HA -0.135 4.184 4.320 -0.001 0.000 0.203 419 K C 2.030 178.542 176.600 -0.147 0.000 1.050 419 K CA 0.603 56.824 56.287 -0.111 0.000 0.945 419 K CB -0.040 32.417 32.500 -0.071 0.000 0.732 419 K HN 0.123 nan 8.250 nan 0.000 0.451 420 L N 0.714 121.754 121.223 -0.306 0.000 2.156 420 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 420 L C 1.749 178.519 176.870 -0.167 0.000 1.095 420 L CA 1.401 56.082 54.840 -0.264 0.000 0.770 420 L CB -0.353 41.500 42.059 -0.343 0.000 0.914 420 L HN 0.048 nan 8.230 nan 0.000 0.439 421 F N -0.366 119.580 119.950 -0.007 0.000 2.325 421 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 421 F C 2.130 177.912 175.800 -0.030 0.000 1.090 421 F CA 0.469 58.456 58.000 -0.021 0.000 1.392 421 F CB -0.327 38.668 39.000 -0.008 0.000 1.053 421 F HN -0.018 nan 8.300 nan 0.000 0.521 422 K N 0.241 120.706 120.400 0.108 0.000 2.439 422 K HA -0.031 4.289 4.320 -0.001 0.000 0.197 422 K C 0.401 177.007 176.600 0.011 0.000 1.041 422 K CA 0.426 56.746 56.287 0.054 0.000 0.970 422 K CB -0.068 32.454 32.500 0.037 0.000 0.773 422 K HN 0.163 nan 8.250 nan 0.000 0.479 423 E N 1.517 121.702 120.200 -0.025 0.000 2.374 423 E HA 0.051 4.401 4.350 -0.001 0.000 0.260 423 E C -2.126 174.383 176.600 -0.152 0.000 1.101 423 E CA -2.105 54.233 56.400 -0.103 0.000 0.907 423 E CB 0.404 29.995 29.700 -0.181 0.000 1.014 423 E HN -0.012 nan 8.360 nan 0.000 0.427 424 P HA 0.042 nan 4.420 nan 0.000 0.218 424 P C 0.360 177.512 177.300 -0.247 0.000 1.793 424 P CA 0.190 63.194 63.100 -0.161 0.000 0.941 424 P CB -0.314 31.344 31.700 -0.071 0.000 1.919 425 V N -2.622 117.146 119.914 -0.244 0.000 3.252 425 V HA 0.090 4.210 4.120 -0.001 0.000 0.320 425 V C 1.744 177.783 176.094 -0.092 0.000 1.459 425 V CA 0.442 62.611 62.300 -0.218 0.000 1.095 425 V CB -0.684 30.954 31.823 -0.309 0.000 0.997 425 V HN 0.155 nan 8.190 nan 0.000 0.469 426 T N -0.978 113.544 114.554 -0.053 0.000 2.777 426 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 426 T C 2.010 176.692 174.700 -0.031 0.000 1.040 426 T CA 1.808 63.897 62.100 -0.019 0.000 1.141 426 T CB -0.416 68.444 68.868 -0.014 0.000 0.868 426 T HN 0.813 nan 8.240 nan 0.000 0.444 427 A N 1.822 124.621 122.820 -0.035 0.000 1.930 427 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 427 A C 2.268 179.825 177.584 -0.045 0.000 1.175 427 A CA 1.612 53.629 52.037 -0.033 0.000 0.627 427 A CB -0.631 18.356 19.000 -0.022 0.000 0.815 427 A HN 0.514 nan 8.150 nan 0.000 0.443 428 E N 0.022 120.188 120.200 -0.057 0.000 2.107 428 E HA -0.035 4.315 4.350 -0.001 0.000 0.191 428 E C 1.912 178.471 176.600 -0.069 0.000 0.982 428 E CA 0.719 57.072 56.400 -0.077 0.000 0.809 428 E CB -0.289 29.354 29.700 -0.096 0.000 0.756 428 E HN 0.622 nan 8.360 nan 0.000 0.459 429 L N -0.134 121.062 121.223 -0.046 0.000 2.017 429 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 429 L C 2.329 179.185 176.870 -0.024 0.000 1.073 429 L CA 0.964 55.791 54.840 -0.021 0.000 0.745 429 L CB -0.489 41.586 42.059 0.027 0.000 0.894 429 L HN 0.301 nan 8.230 nan 0.000 0.432 430 C N -0.403 118.878 119.300 -0.032 0.000 2.413 430 C HA -0.199 4.260 4.460 -0.001 0.000 0.276 430 C C 2.806 177.775 174.990 -0.036 0.000 1.236 430 C CA 0.965 59.962 59.018 -0.036 0.000 1.735 430 C CB -0.754 26.963 27.740 -0.039 0.000 2.031 430 C HN 0.525 nan 8.230 nan 0.000 0.474 431 E N 0.140 120.314 120.200 -0.043 0.000 2.072 431 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 431 E C 2.192 178.764 176.600 -0.046 0.000 0.985 431 E CA 1.110 57.482 56.400 -0.047 0.000 0.801 431 E CB -0.310 29.355 29.700 -0.058 0.000 0.750 431 E HN 0.690 nan 8.360 nan 0.000 0.452 432 M N -0.123 119.446 119.600 -0.051 0.000 2.159 432 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 432 M C 1.927 178.216 176.300 -0.019 0.000 1.063 432 M CA 1.534 56.807 55.300 -0.045 0.000 1.110 432 M CB 0.056 32.621 32.600 -0.058 0.000 1.374 432 M HN 0.109 nan 8.290 nan 0.000 0.411 433 M N -0.774 118.818 119.600 -0.014 0.000 2.556 433 M HA 0.163 4.642 4.480 -0.001 0.000 0.245 433 M C 1.023 177.319 176.300 -0.007 0.000 1.128 433 M CA 0.738 56.037 55.300 -0.001 0.000 1.069 433 M CB 0.158 32.759 32.600 0.003 0.000 1.469 433 M HN 0.586 nan 8.290 nan 0.000 0.494 434 G N 1.713 110.503 108.800 -0.016 0.000 2.225 434 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.264 434 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.264 434 G C -0.100 174.789 174.900 -0.018 0.000 1.060 434 G CA -0.320 44.770 45.100 -0.017 0.000 0.833 434 G HN 0.311 nan 8.290 nan 0.000 0.498 435 V N 0.603 120.503 119.914 -0.023 0.000 2.485 435 V HA 0.159 4.279 4.120 -0.001 0.000 0.287 435 V C 1.185 177.263 176.094 -0.027 0.000 1.022 435 V CA 0.310 62.594 62.300 -0.027 0.000 1.067 435 V CB 0.873 32.675 31.823 -0.036 0.000 0.967 435 V HN 0.418 nan 8.190 nan 0.000 0.479 436 K N 4.356 124.742 120.400 -0.024 0.000 2.270 436 K HA 0.211 4.531 4.320 -0.001 0.000 0.276 436 K C 0.163 176.748 176.600 -0.025 0.000 1.023 436 K CA -0.502 55.772 56.287 -0.023 0.000 0.955 436 K CB 0.645 33.134 32.500 -0.019 0.000 0.975 436 K HN 0.873 nan 8.250 nan 0.000 0.471 437 D N 0.000 120.385 120.400 -0.026 0.000 6.856 437 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 437 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 437 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683