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 1es3_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPTIAAVGGY AMNNGTGTTL YTKAADTRRS TGSTTKIMTA KVVLAQSNLN DATA SEQUENCE LDAKVTIQKA YSDYVVANNA SQAHLIVGDK VTVRQLLYGL MLPSGADAAY DATA SEQUENCE ALADKYGSGS TRAARVKSFI GKMNTAATNL GLHNTHFDSF DGIGNGANYS DATA SEQUENCE TPRDLTKIAS SAMKNSTFRT VVKTKAYTAK TVTKTGSIRT MDTWKNTNGL DATA SEQUENCE LSSYSGAIGV KTGSGPEAKY CLVFAATRGG KTVIGTVLAS TSIPARESDA DATA SEQUENCE TKIMNYGFAL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.450 176.600 -0.250 0.000 0.988 3 K CA 0.000 56.084 56.287 -0.339 0.000 0.838 3 K CB 0.000 32.410 32.500 -0.149 0.000 1.064 4 P HA 0.197 nan 4.420 nan 0.000 0.279 4 P C -0.869 176.385 177.300 -0.078 0.000 1.239 4 P CA -0.261 62.724 63.100 -0.191 0.000 0.789 4 P CB 1.147 32.687 31.700 -0.267 0.000 0.933 5 T N 3.145 117.670 114.554 -0.050 0.000 2.767 5 T HA 0.536 4.885 4.350 -0.001 0.000 0.288 5 T C 0.467 175.154 174.700 -0.022 0.000 0.963 5 T CA -0.308 61.786 62.100 -0.010 0.000 1.019 5 T CB -0.040 68.823 68.868 -0.008 0.000 0.923 5 T HN 0.385 nan 8.240 nan 0.000 0.468 6 I N -0.092 120.483 120.570 0.008 0.000 2.740 6 I HA 0.813 4.982 4.170 -0.001 0.000 0.303 6 I C 1.014 177.142 176.117 0.019 0.000 1.044 6 I CA -1.341 59.954 61.300 -0.008 0.000 1.064 6 I CB 1.687 39.675 38.000 -0.021 0.000 1.249 6 I HN 0.559 nan 8.210 nan 0.000 0.433 7 A N 3.494 126.320 122.820 0.010 0.000 1.929 7 A HA 0.346 4.665 4.320 -0.001 0.000 0.216 7 A C 1.551 179.162 177.584 0.046 0.000 1.176 7 A CA 1.024 53.075 52.037 0.024 0.000 0.628 7 A CB -0.758 18.252 19.000 0.016 0.000 0.816 7 A HN 1.025 nan 8.150 nan 0.000 0.444 8 A N -0.170 122.685 122.820 0.058 0.000 2.520 8 A HA 0.322 4.642 4.320 -0.001 0.000 0.235 8 A C 1.300 178.935 177.584 0.084 0.000 1.065 8 A CA 0.421 52.507 52.037 0.082 0.000 0.764 8 A CB 0.102 19.165 19.000 0.104 0.000 1.002 8 A HN 1.222 nan 8.150 nan 0.000 0.502 9 V N 0.494 120.453 119.914 0.076 0.000 3.406 9 V HA 0.436 4.555 4.120 -0.001 0.000 0.263 9 V C 0.911 177.049 176.094 0.072 0.000 1.172 9 V CA 0.731 63.069 62.300 0.063 0.000 1.140 9 V CB -1.015 30.834 31.823 0.044 0.000 0.784 9 V HN 1.174 nan 8.190 nan 0.000 0.467 10 G N -0.891 107.966 108.800 0.095 0.000 2.643 10 G HA2 0.699 4.658 3.960 -0.001 0.000 0.305 10 G HA3 0.699 4.658 3.960 -0.001 0.000 0.305 10 G C -0.598 174.405 174.900 0.172 0.000 1.387 10 G CA -0.188 44.977 45.100 0.109 0.000 0.982 10 G HN 0.766 nan 8.290 nan 0.000 0.501 11 G N -0.540 108.397 108.800 0.228 0.000 2.720 11 G HA2 0.664 4.623 3.960 -0.001 0.000 0.295 11 G HA3 0.664 4.623 3.960 -0.001 0.000 0.295 11 G C -2.292 172.873 174.900 0.442 0.000 1.437 11 G CA -0.686 44.632 45.100 0.363 0.000 0.886 11 G HN 1.004 nan 8.290 nan 0.000 0.509 12 Y N -0.061 120.421 120.300 0.302 0.000 2.604 12 Y HA 0.690 5.239 4.550 -0.002 0.000 0.331 12 Y C -1.092 174.925 175.900 0.196 0.000 1.158 12 Y CA -0.170 58.065 58.100 0.225 0.000 1.056 12 Y CB 1.896 40.401 38.460 0.076 0.000 1.330 12 Y HN 1.410 nan 8.280 nan 0.000 0.457 13 A N 5.897 128.315 122.820 -0.670 0.000 2.594 13 A HA 0.848 5.167 4.320 -0.001 0.000 0.296 13 A C -1.526 175.694 177.584 -0.606 0.000 1.061 13 A CA -0.334 51.460 52.037 -0.405 0.000 0.689 13 A CB 1.448 20.434 19.000 -0.024 0.000 1.280 13 A HN 1.122 nan 8.150 nan 0.000 0.406 14 M N 0.960 120.378 119.600 -0.304 0.000 2.683 14 M HA 0.582 5.061 4.480 -0.001 0.000 0.274 14 M C -1.289 174.953 176.300 -0.096 0.000 1.272 14 M CA -0.781 54.411 55.300 -0.180 0.000 0.833 14 M CB 1.853 34.433 32.600 -0.033 0.000 1.708 14 M HN 0.586 nan 8.290 nan 0.000 0.463 15 N N 2.032 120.697 118.700 -0.058 0.000 2.401 15 N HA 0.096 4.835 4.740 -0.001 0.000 0.255 15 N C -0.219 175.288 175.510 -0.005 0.000 1.110 15 N CA 0.322 53.351 53.050 -0.034 0.000 0.949 15 N CB 0.753 39.230 38.487 -0.015 0.000 1.110 15 N HN 0.972 nan 8.380 nan 0.000 0.490 16 N N 2.897 121.598 118.700 0.002 0.000 2.149 16 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 16 N C 1.433 176.955 175.510 0.020 0.000 1.019 16 N CA 1.340 54.399 53.050 0.015 0.000 0.857 16 N CB 0.069 38.571 38.487 0.025 0.000 0.997 16 N HN 0.663 nan 8.380 nan 0.000 0.426 17 G N -0.269 108.547 108.800 0.026 0.000 2.394 17 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.214 17 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.214 17 G C 1.578 176.490 174.900 0.018 0.000 1.176 17 G CA 1.517 46.632 45.100 0.025 0.000 0.786 17 G HN 0.534 nan 8.290 nan 0.000 0.533 18 T N -3.211 111.353 114.554 0.018 0.000 3.044 18 T HA 0.364 4.714 4.350 -0.001 0.000 0.255 18 T C 1.963 176.673 174.700 0.017 0.000 1.073 18 T CA 1.093 63.202 62.100 0.015 0.000 1.125 18 T CB 0.104 68.981 68.868 0.014 0.000 0.908 18 T HN 1.434 nan 8.240 nan 0.000 0.480 19 G N 0.920 109.733 108.800 0.020 0.000 2.157 19 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.248 19 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.248 19 G C 0.165 175.090 174.900 0.043 0.000 0.979 19 G CA 0.162 45.282 45.100 0.034 0.000 0.650 19 G HN 0.720 nan 8.290 nan 0.000 0.529 20 T N 2.478 117.046 114.554 0.023 0.000 2.779 20 T HA 0.466 4.816 4.350 -0.001 0.000 0.296 20 T C 0.830 175.531 174.700 0.002 0.000 0.938 20 T CA 0.650 62.761 62.100 0.018 0.000 1.119 20 T CB 0.955 69.826 68.868 0.005 0.000 0.891 20 T HN 0.268 nan 8.240 nan 0.000 0.526 21 T N 5.046 119.615 114.554 0.024 0.000 2.902 21 T HA 0.071 4.420 4.350 -0.001 0.000 0.301 21 T C 0.828 175.492 174.700 -0.061 0.000 1.012 21 T CA -0.432 61.652 62.100 -0.027 0.000 1.151 21 T CB 0.364 69.279 68.868 0.078 0.000 0.946 21 T HN 0.229 nan 8.240 nan 0.000 0.542 22 L N 2.131 123.280 121.223 -0.123 0.000 2.547 22 L HA 0.426 4.766 4.340 -0.001 0.000 0.218 22 L C -0.052 176.902 176.870 0.140 0.000 1.048 22 L CA 0.727 55.547 54.840 -0.032 0.000 0.859 22 L CB -0.439 41.574 42.059 -0.076 0.000 1.128 22 L HN 0.694 nan 8.230 nan 0.000 0.483 23 Y N -0.952 119.289 120.300 -0.099 0.000 2.524 23 Y HA 0.602 5.151 4.550 -0.001 0.000 0.347 23 Y C -0.821 175.047 175.900 -0.053 0.000 1.005 23 Y CA -0.764 57.338 58.100 0.004 0.000 1.025 23 Y CB 2.012 40.502 38.460 0.050 0.000 1.275 23 Y HN -0.190 nan 8.280 nan 0.000 0.460 24 T N 5.802 119.899 114.554 -0.760 0.000 3.032 24 T HA 0.431 4.780 4.350 -0.001 0.000 0.312 24 T C -1.877 172.486 174.700 -0.563 0.000 1.078 24 T CA -0.885 60.973 62.100 -0.405 0.000 1.028 24 T CB 0.929 69.718 68.868 -0.131 0.000 1.091 24 T HN 0.575 nan 8.240 nan 0.000 0.457 25 K N 2.589 122.859 120.400 -0.217 0.000 2.762 25 K HA 0.552 4.872 4.320 -0.001 0.000 0.272 25 K C -0.102 176.504 176.600 0.009 0.000 1.093 25 K CA -0.068 56.157 56.287 -0.104 0.000 1.048 25 K CB 0.430 32.926 32.500 -0.007 0.000 1.304 25 K HN 0.906 nan 8.250 nan 0.000 0.511 26 A N 2.560 125.376 122.820 -0.006 0.000 2.687 26 A HA -0.238 4.081 4.320 -0.001 0.000 0.299 26 A C 1.146 178.744 177.584 0.024 0.000 1.497 26 A CA 1.182 53.224 52.037 0.008 0.000 0.751 26 A CB -1.958 17.051 19.000 0.015 0.000 1.048 26 A HN 0.995 nan 8.150 nan 0.000 0.464 27 A N -0.726 122.113 122.820 0.031 0.000 2.121 27 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 27 A C 1.287 178.840 177.584 -0.051 0.000 1.154 27 A CA 1.608 53.663 52.037 0.030 0.000 0.679 27 A CB -0.106 18.953 19.000 0.099 0.000 0.795 27 A HN 0.669 nan 8.150 nan 0.000 0.458 28 D N -0.637 119.741 120.400 -0.037 0.000 2.623 28 D HA 0.112 4.752 4.640 -0.001 0.000 0.252 28 D C -0.622 175.661 176.300 -0.029 0.000 1.294 28 D CA 0.177 54.150 54.000 -0.045 0.000 0.824 28 D CB 0.534 41.309 40.800 -0.042 0.000 1.070 28 D HN 0.094 nan 8.370 nan 0.000 0.487 29 T N 1.453 115.993 114.554 -0.022 0.000 2.749 29 T HA 0.273 4.622 4.350 -0.001 0.000 0.287 29 T C 0.522 175.209 174.700 -0.022 0.000 0.970 29 T CA -0.631 61.453 62.100 -0.027 0.000 0.980 29 T CB 1.239 70.095 68.868 -0.020 0.000 0.924 29 T HN -0.002 nan 8.240 nan 0.000 0.456 30 R N 3.439 123.913 120.500 -0.044 0.000 2.543 30 R HA 0.611 4.950 4.340 -0.001 0.000 0.277 30 R C 0.393 176.674 176.300 -0.031 0.000 1.074 30 R CA -0.483 55.600 56.100 -0.028 0.000 1.076 30 R CB 0.792 31.018 30.300 -0.124 0.000 0.993 30 R HN 0.511 nan 8.270 nan 0.000 0.459 31 R N 0.723 121.238 120.500 0.025 0.000 2.810 31 R HA 0.326 4.665 4.340 -0.001 0.000 0.266 31 R C -0.851 175.488 176.300 0.065 0.000 1.061 31 R CA -1.055 55.059 56.100 0.023 0.000 0.943 31 R CB 1.605 31.918 30.300 0.022 0.000 1.237 31 R HN 0.514 nan 8.270 nan 0.000 0.459 32 S N 0.700 116.426 115.700 0.044 0.000 2.565 32 S HA 0.083 4.552 4.470 -0.001 0.000 0.276 32 S C 1.160 175.780 174.600 0.032 0.000 1.326 32 S CA -0.325 57.903 58.200 0.046 0.000 1.045 32 S CB 1.312 64.526 63.200 0.022 0.000 0.918 32 S HN 0.722 nan 8.310 nan 0.000 0.505 33 T N 0.160 114.731 114.554 0.027 0.000 3.031 33 T HA 0.416 4.766 4.350 -0.001 0.000 0.254 33 T C 1.303 176.022 174.700 0.032 0.000 1.060 33 T CA 0.371 62.490 62.100 0.033 0.000 1.135 33 T CB -0.712 68.180 68.868 0.041 0.000 0.896 33 T HN 1.101 nan 8.240 nan 0.000 0.472 34 G N 1.841 110.652 108.800 0.020 0.000 2.550 34 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.277 34 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.277 34 G C 1.061 175.977 174.900 0.025 0.000 1.190 34 G CA 1.063 46.166 45.100 0.004 0.000 0.971 34 G HN 1.218 nan 8.290 nan 0.000 0.559 35 S N -0.088 115.624 115.700 0.019 0.000 2.607 35 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 35 S C 2.128 176.759 174.600 0.051 0.000 0.969 35 S CA 1.854 60.073 58.200 0.032 0.000 0.927 35 S CB -0.457 62.755 63.200 0.021 0.000 0.772 35 S HN 1.896 nan 8.310 nan 0.000 0.533 36 T N -1.266 113.325 114.554 0.062 0.000 3.051 36 T HA -0.065 4.285 4.350 -0.001 0.000 0.269 36 T C 1.587 176.347 174.700 0.100 0.000 1.127 36 T CA 1.396 63.542 62.100 0.077 0.000 1.107 36 T CB -1.094 67.820 68.868 0.077 0.000 0.898 36 T HN 0.364 nan 8.240 nan 0.000 0.517 37 T N 2.161 116.786 114.554 0.118 0.000 2.833 37 T HA -0.046 4.304 4.350 -0.001 0.000 0.269 37 T C 1.765 176.496 174.700 0.052 0.000 1.054 37 T CA 1.072 63.269 62.100 0.163 0.000 1.135 37 T CB -0.259 68.721 68.868 0.187 0.000 0.869 37 T HN 0.547 nan 8.240 nan 0.000 0.466 38 K N 0.573 121.005 120.400 0.054 0.000 2.442 38 K HA 0.040 4.359 4.320 -0.001 0.000 0.198 38 K C 1.914 178.546 176.600 0.053 0.000 1.044 38 K CA 0.701 57.014 56.287 0.043 0.000 0.948 38 K CB -0.277 32.243 32.500 0.032 0.000 0.762 38 K HN 0.393 nan 8.250 nan 0.000 0.472 39 I N 0.457 121.072 120.570 0.074 0.000 2.315 39 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 39 I C 2.397 178.539 176.117 0.042 0.000 1.117 39 I CA 0.913 62.294 61.300 0.136 0.000 1.404 39 I CB -0.028 38.053 38.000 0.135 0.000 1.071 39 I HN 0.184 nan 8.210 nan 0.000 0.419 40 M N 0.140 119.699 119.600 -0.068 0.000 2.349 40 M HA -0.099 4.380 4.480 -0.001 0.000 0.266 40 M C 2.089 178.284 176.300 -0.176 0.000 1.076 40 M CA 1.846 57.022 55.300 -0.207 0.000 1.126 40 M CB -0.516 31.797 32.600 -0.478 0.000 1.392 40 M HN 0.032 nan 8.290 nan 0.000 0.440 41 T N 0.573 115.089 114.554 -0.063 0.000 2.708 41 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 41 T C 1.870 176.640 174.700 0.117 0.000 1.037 41 T CA 1.595 63.769 62.100 0.123 0.000 1.146 41 T CB -0.738 68.220 68.868 0.150 0.000 0.865 41 T HN 0.536 nan 8.240 nan 0.000 0.435 42 A N 1.736 124.604 122.820 0.080 0.000 1.883 42 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 42 A C 2.246 179.856 177.584 0.044 0.000 1.186 42 A CA 2.000 54.101 52.037 0.106 0.000 0.624 42 A CB -0.621 18.531 19.000 0.254 0.000 0.822 42 A HN 0.456 nan 8.150 nan 0.000 0.444 43 K N -0.402 119.968 120.400 -0.049 0.000 2.020 43 K HA -0.145 4.174 4.320 -0.001 0.000 0.212 43 K C 1.890 178.391 176.600 -0.164 0.000 1.050 43 K CA 1.909 58.088 56.287 -0.180 0.000 0.929 43 K CB -0.376 31.973 32.500 -0.251 0.000 0.714 43 K HN 0.246 nan 8.250 nan 0.000 0.443 44 V N 0.770 120.577 119.914 -0.178 0.000 2.332 44 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 44 V C 2.360 178.346 176.094 -0.180 0.000 1.055 44 V CA 1.570 63.728 62.300 -0.237 0.000 1.038 44 V CB -0.239 31.315 31.823 -0.449 0.000 0.651 44 V HN 0.178 nan 8.190 nan 0.000 0.450 45 V N -0.225 119.641 119.914 -0.080 0.000 2.255 45 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 45 V C 2.248 178.164 176.094 -0.297 0.000 1.051 45 V CA 2.131 64.309 62.300 -0.202 0.000 1.018 45 V CB -0.518 31.253 31.823 -0.088 0.000 0.641 45 V HN 0.462 nan 8.190 nan 0.000 0.445 46 L N -0.042 121.082 121.223 -0.166 0.000 2.450 46 L HA -0.079 4.261 4.340 -0.001 0.000 0.224 46 L C 2.165 178.950 176.870 -0.141 0.000 1.149 46 L CA 1.037 55.797 54.840 -0.134 0.000 0.816 46 L CB -0.493 41.529 42.059 -0.061 0.000 0.932 46 L HN 0.373 nan 8.230 nan 0.000 0.449 47 A N -1.986 120.736 122.820 -0.163 0.000 2.308 47 A HA 0.101 4.420 4.320 -0.001 0.000 0.217 47 A C 0.818 178.320 177.584 -0.138 0.000 1.216 47 A CA -0.209 51.744 52.037 -0.140 0.000 0.864 47 A CB 0.068 18.982 19.000 -0.143 0.000 0.902 47 A HN 0.161 nan 8.150 nan 0.000 0.499 48 Q N 0.615 120.302 119.800 -0.187 0.000 2.364 48 Q HA 0.121 4.460 4.340 -0.001 0.000 0.267 48 Q C 1.386 177.332 176.000 -0.089 0.000 0.999 48 Q CA 0.681 56.391 55.803 -0.154 0.000 0.886 48 Q CB 1.054 29.627 28.738 -0.275 0.000 1.243 48 Q HN 0.532 nan 8.270 nan 0.000 0.415 49 S N 1.217 116.894 115.700 -0.038 0.000 2.428 49 S HA -0.106 4.363 4.470 -0.001 0.000 0.230 49 S C 0.841 175.447 174.600 0.010 0.000 1.014 49 S CA 0.847 59.038 58.200 -0.016 0.000 0.957 49 S CB -0.002 63.195 63.200 -0.005 0.000 0.784 49 S HN 0.702 nan 8.310 nan 0.000 0.499 50 N N 1.413 120.138 118.700 0.041 0.000 2.378 50 N HA 0.160 4.900 4.740 -0.001 0.000 0.243 50 N C -0.291 175.299 175.510 0.134 0.000 1.137 50 N CA -0.361 52.743 53.050 0.090 0.000 0.862 50 N CB -0.199 38.364 38.487 0.127 0.000 1.116 50 N HN 0.382 nan 8.380 nan 0.000 0.499 51 L N 1.326 122.573 121.223 0.039 0.000 2.367 51 L HA 0.352 4.692 4.340 -0.001 0.000 0.275 51 L C -0.431 176.478 176.870 0.065 0.000 1.129 51 L CA 0.038 54.885 54.840 0.012 0.000 0.839 51 L CB 0.592 42.586 42.059 -0.108 0.000 1.133 51 L HN 0.155 nan 8.230 nan 0.000 0.453 52 N N 4.572 123.343 118.700 0.118 0.000 2.581 52 N HA 0.134 4.874 4.740 -0.001 0.000 0.279 52 N C 0.176 175.748 175.510 0.104 0.000 1.124 52 N CA -0.516 52.590 53.050 0.094 0.000 0.833 52 N CB 0.853 39.396 38.487 0.093 0.000 1.338 52 N HN 0.496 nan 8.380 nan 0.000 0.533 53 L N 1.455 122.724 121.223 0.077 0.000 2.261 53 L HA -0.003 4.336 4.340 -0.001 0.000 0.216 53 L C 1.080 178.005 176.870 0.091 0.000 1.114 53 L CA 1.432 56.321 54.840 0.081 0.000 0.777 53 L CB -0.359 41.739 42.059 0.065 0.000 0.910 53 L HN 0.577 nan 8.230 nan 0.000 0.440 54 D N -0.735 119.713 120.400 0.079 0.000 2.340 54 D HA 0.152 4.791 4.640 -0.001 0.000 0.217 54 D C 0.779 177.119 176.300 0.067 0.000 1.081 54 D CA 0.163 54.207 54.000 0.073 0.000 0.842 54 D CB 0.411 41.247 40.800 0.060 0.000 0.934 54 D HN 0.173 nan 8.370 nan 0.000 0.511 55 A N 1.371 124.235 122.820 0.073 0.000 2.454 55 A HA 0.155 4.474 4.320 -0.001 0.000 0.260 55 A C 0.623 178.236 177.584 0.049 0.000 1.106 55 A CA -0.091 51.979 52.037 0.056 0.000 0.780 55 A CB 0.493 19.530 19.000 0.063 0.000 1.044 55 A HN -0.105 nan 8.150 nan 0.000 0.498 56 K N 1.593 122.013 120.400 0.033 0.000 2.144 56 K HA 0.524 4.843 4.320 -0.001 0.000 0.270 56 K C -0.941 175.667 176.600 0.013 0.000 1.005 56 K CA -0.466 55.840 56.287 0.032 0.000 0.932 56 K CB 1.650 34.168 32.500 0.029 0.000 1.021 56 K HN 0.359 nan 8.250 nan 0.000 0.462 57 V N 1.966 121.894 119.914 0.023 0.000 2.588 57 V HA 0.153 4.272 4.120 -0.001 0.000 0.304 57 V C -0.298 175.818 176.094 0.036 0.000 1.042 57 V CA -0.866 61.442 62.300 0.014 0.000 0.877 57 V CB 2.090 33.918 31.823 0.008 0.000 0.996 57 V HN 0.771 nan 8.190 nan 0.000 0.425 58 T N 6.078 120.641 114.554 0.015 0.000 2.794 58 T HA 0.382 4.732 4.350 -0.001 0.000 0.296 58 T C 0.125 174.827 174.700 0.004 0.000 0.949 58 T CA -0.252 61.847 62.100 -0.001 0.000 1.101 58 T CB 0.329 69.172 68.868 -0.041 0.000 0.905 58 T HN 0.280 nan 8.240 nan 0.000 0.516 59 I N 4.498 125.080 120.570 0.020 0.000 2.505 59 I HA 0.088 4.257 4.170 -0.001 0.000 0.287 59 I C 0.868 176.831 176.117 -0.256 0.000 1.104 59 I CA -0.198 61.113 61.300 0.019 0.000 1.387 59 I CB -0.154 37.905 38.000 0.098 0.000 1.404 59 I HN 0.523 nan 8.210 nan 0.000 0.528 60 Q N 5.097 124.427 119.800 -0.784 0.000 2.260 60 Q HA 0.134 4.473 4.340 -0.001 0.000 0.238 60 Q C 1.090 176.747 176.000 -0.573 0.000 0.948 60 Q CA -0.462 54.887 55.803 -0.756 0.000 0.895 60 Q CB 1.451 29.565 28.738 -1.040 0.000 1.218 60 Q HN 0.451 nan 8.270 nan 0.000 0.470 61 K N 1.350 121.559 120.400 -0.320 0.000 2.152 61 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 61 K C 1.695 178.211 176.600 -0.140 0.000 1.048 61 K CA 1.649 57.836 56.287 -0.166 0.000 0.933 61 K CB -0.181 32.258 32.500 -0.102 0.000 0.721 61 K HN 0.638 nan 8.250 nan 0.000 0.447 62 A N 0.351 123.025 122.820 -0.243 0.000 1.908 62 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 62 A C 1.836 179.448 177.584 0.047 0.000 1.181 62 A CA 1.569 53.539 52.037 -0.112 0.000 0.627 62 A CB -0.947 17.921 19.000 -0.219 0.000 0.818 62 A HN 0.454 nan 8.150 nan 0.000 0.445 63 Y N 0.036 120.206 120.300 -0.217 0.000 2.128 63 Y HA -0.147 4.402 4.550 -0.001 0.000 0.284 63 Y C 3.136 179.117 175.900 0.134 0.000 1.154 63 Y CA 0.599 58.636 58.100 -0.104 0.000 1.149 63 Y CB -1.460 36.904 38.460 -0.160 0.000 0.976 63 Y HN 0.364 nan 8.280 nan 0.000 0.505 64 S N -0.106 115.727 115.700 0.222 0.000 2.356 64 S HA -0.170 4.299 4.470 -0.001 0.000 0.223 64 S C 1.701 176.410 174.600 0.181 0.000 1.032 64 S CA 1.599 59.904 58.200 0.175 0.000 1.005 64 S CB -0.365 62.894 63.200 0.099 0.000 0.867 64 S HN 0.398 nan 8.310 nan 0.000 0.449 65 D N -0.339 120.161 120.400 0.166 0.000 2.178 65 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 65 D C 1.488 177.914 176.300 0.210 0.000 0.980 65 D CA 0.946 55.039 54.000 0.154 0.000 0.842 65 D CB -0.431 40.447 40.800 0.130 0.000 0.948 65 D HN 0.636 nan 8.370 nan 0.000 0.472 66 Y N 1.433 121.852 120.300 0.199 0.000 2.114 66 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 66 Y C 2.269 178.257 175.900 0.147 0.000 1.143 66 Y CA 1.797 60.036 58.100 0.231 0.000 1.135 66 Y CB -0.200 38.532 38.460 0.453 0.000 0.980 66 Y HN -0.051 nan 8.280 nan 0.000 0.499 67 V N -2.589 117.436 119.914 0.184 0.000 2.407 67 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 67 V C 2.005 178.083 176.094 -0.026 0.000 1.055 67 V CA 1.720 64.043 62.300 0.039 0.000 1.049 67 V CB -1.514 30.377 31.823 0.113 0.000 0.662 67 V HN 0.297 nan 8.190 nan 0.000 0.455 68 V N 1.210 121.137 119.914 0.022 0.000 2.270 68 V HA -0.108 4.011 4.120 -0.001 0.000 0.245 68 V C 3.113 179.190 176.094 -0.028 0.000 1.043 68 V CA 2.139 64.445 62.300 0.011 0.000 1.014 68 V CB -1.312 30.536 31.823 0.041 0.000 0.645 68 V HN 0.631 nan 8.190 nan 0.000 0.447 69 A N 0.238 123.034 122.820 -0.040 0.000 2.076 69 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 69 A C 1.754 179.262 177.584 -0.126 0.000 1.160 69 A CA 2.278 54.278 52.037 -0.062 0.000 0.653 69 A CB -0.582 18.396 19.000 -0.037 0.000 0.801 69 A HN 0.703 nan 8.150 nan 0.000 0.455 70 N N -1.426 117.150 118.700 -0.205 0.000 2.171 70 N HA 0.111 4.850 4.740 -0.001 0.000 0.212 70 N C 0.046 175.470 175.510 -0.144 0.000 1.184 70 N CA 0.057 52.972 53.050 -0.224 0.000 0.888 70 N CB 0.029 38.268 38.487 -0.413 0.000 1.038 70 N HN 0.492 nan 8.380 nan 0.000 0.517 71 N N 0.295 118.937 118.700 -0.096 0.000 2.710 71 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 71 N C -0.650 174.829 175.510 -0.051 0.000 1.059 71 N CA 0.064 53.084 53.050 -0.050 0.000 0.720 71 N CB -0.380 38.087 38.487 -0.033 0.000 0.983 71 N HN 0.354 nan 8.380 nan 0.000 0.544 72 A N 0.022 122.798 122.820 -0.074 0.000 2.272 72 A HA 0.487 4.806 4.320 -0.001 0.000 0.275 72 A C 0.603 178.176 177.584 -0.018 0.000 1.096 72 A CA -0.068 51.938 52.037 -0.052 0.000 0.822 72 A CB 1.060 20.020 19.000 -0.067 0.000 1.088 72 A HN 0.281 nan 8.150 nan 0.000 0.495 73 S N -0.583 115.111 115.700 -0.010 0.000 2.572 73 S HA 0.418 4.888 4.470 -0.001 0.000 0.279 73 S C 0.011 174.584 174.600 -0.045 0.000 1.341 73 S CA 0.125 58.313 58.200 -0.019 0.000 1.043 73 S CB -0.007 63.186 63.200 -0.012 0.000 0.887 73 S HN 0.762 nan 8.310 nan 0.000 0.516 74 Q N 1.433 121.159 119.800 -0.124 0.000 2.553 74 Q HA 0.773 5.113 4.340 -0.001 0.000 0.293 74 Q C -0.634 175.163 176.000 -0.339 0.000 1.038 74 Q CA -1.024 54.664 55.803 -0.191 0.000 0.777 74 Q CB 1.363 29.990 28.738 -0.185 0.000 1.487 74 Q HN 0.503 nan 8.270 nan 0.000 0.426 75 A N 0.043 122.707 122.820 -0.260 0.000 2.430 75 A HA 0.202 4.521 4.320 -0.001 0.000 0.243 75 A C -0.088 177.655 177.584 0.266 0.000 1.254 75 A CA 0.004 51.950 52.037 -0.150 0.000 0.914 75 A CB -0.411 18.380 19.000 -0.347 0.000 0.998 75 A HN 0.804 nan 8.150 nan 0.000 0.515 76 H N -1.069 118.145 119.070 0.240 0.000 2.839 76 H HA -0.135 4.420 4.556 -0.001 0.000 0.298 76 H C -0.338 175.128 175.328 0.230 0.000 1.224 76 H CA 0.774 56.959 56.048 0.228 0.000 1.144 76 H CB -2.242 27.662 29.762 0.237 0.000 1.372 76 H HN 0.454 nan 8.280 nan 0.000 0.408 77 L N 1.130 122.518 121.223 0.276 0.000 2.453 77 L HA 0.134 4.473 4.340 -0.001 0.000 0.272 77 L C 1.186 178.166 176.870 0.183 0.000 1.182 77 L CA 0.219 55.206 54.840 0.246 0.000 0.858 77 L CB 0.364 42.554 42.059 0.220 0.000 1.120 77 L HN 0.069 nan 8.230 nan 0.000 0.474 78 I N 3.188 123.846 120.570 0.147 0.000 2.315 78 I HA 0.125 4.295 4.170 -0.001 0.000 0.291 78 I C 0.108 176.263 176.117 0.064 0.000 1.006 78 I CA -0.393 60.965 61.300 0.098 0.000 1.265 78 I CB 1.533 39.578 38.000 0.076 0.000 1.387 78 I HN 0.203 nan 8.210 nan 0.000 0.475 79 V N 7.007 126.943 119.914 0.038 0.000 2.644 79 V HA 0.122 4.241 4.120 -0.001 0.000 0.305 79 V C 1.362 177.449 176.094 -0.013 0.000 1.053 79 V CA 1.630 63.924 62.300 -0.011 0.000 1.186 79 V CB -0.015 31.790 31.823 -0.031 0.000 0.895 79 V HN 1.157 nan 8.190 nan 0.000 0.490 80 G N 3.828 112.609 108.800 -0.031 0.000 2.284 80 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.230 80 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.230 80 G C -0.016 174.881 174.900 -0.004 0.000 1.021 80 G CA 0.098 45.184 45.100 -0.023 0.000 0.619 80 G HN 0.687 nan 8.290 nan 0.000 0.510 81 D N 1.190 121.599 120.400 0.016 0.000 2.362 81 D HA 0.556 5.196 4.640 -0.001 0.000 0.242 81 D C 0.498 176.819 176.300 0.035 0.000 1.132 81 D CA 0.356 54.374 54.000 0.030 0.000 0.907 81 D CB 0.735 41.566 40.800 0.052 0.000 1.195 81 D HN 0.226 nan 8.370 nan 0.000 0.429 82 K N 0.679 121.099 120.400 0.034 0.000 2.263 82 K HA 0.515 4.834 4.320 -0.001 0.000 0.272 82 K C -1.091 175.544 176.600 0.058 0.000 1.033 82 K CA -0.567 55.742 56.287 0.037 0.000 0.884 82 K CB 1.510 34.024 32.500 0.023 0.000 1.107 82 K HN 0.069 nan 8.250 nan 0.000 0.460 83 V N 2.496 122.456 119.914 0.077 0.000 2.604 83 V HA 0.364 4.483 4.120 -0.001 0.000 0.305 83 V C 0.106 176.261 176.094 0.101 0.000 1.043 83 V CA -1.068 61.297 62.300 0.108 0.000 0.888 83 V CB 1.844 33.757 31.823 0.150 0.000 0.995 83 V HN 0.934 nan 8.190 nan 0.000 0.429 84 T N 1.198 115.822 114.554 0.117 0.000 2.898 84 T HA 0.268 4.617 4.350 -0.001 0.000 0.301 84 T C 1.226 176.000 174.700 0.123 0.000 1.049 84 T CA -0.338 61.828 62.100 0.111 0.000 1.095 84 T CB 1.358 70.297 68.868 0.119 0.000 0.976 84 T HN 0.248 nan 8.240 nan 0.000 0.539 85 V N 1.942 121.923 119.914 0.112 0.000 2.392 85 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 85 V C 2.963 179.123 176.094 0.111 0.000 1.059 85 V CA 2.280 64.654 62.300 0.123 0.000 1.051 85 V CB -1.037 30.891 31.823 0.175 0.000 0.658 85 V HN 0.977 nan 8.190 nan 0.000 0.455 86 R N -0.092 120.482 120.500 0.124 0.000 2.081 86 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 86 R C 2.294 178.725 176.300 0.218 0.000 1.131 86 R CA 1.824 58.005 56.100 0.134 0.000 0.960 86 R CB -0.216 30.182 30.300 0.164 0.000 0.856 86 R HN 0.581 nan 8.270 nan 0.000 0.436 87 Q N 0.017 119.978 119.800 0.268 0.000 2.119 87 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 87 Q C 1.965 178.177 176.000 0.352 0.000 0.972 87 Q CA 0.906 56.950 55.803 0.402 0.000 0.847 87 Q CB 0.057 29.032 28.738 0.395 0.000 0.903 87 Q HN 0.246 nan 8.270 nan 0.000 0.433 88 L N 0.276 121.610 121.223 0.186 0.000 2.201 88 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 88 L C 1.972 178.816 176.870 -0.043 0.000 1.105 88 L CA 1.472 56.348 54.840 0.060 0.000 0.775 88 L CB -0.768 41.303 42.059 0.019 0.000 0.913 88 L HN 0.275 nan 8.230 nan 0.000 0.440 89 L N -2.686 118.509 121.223 -0.047 0.000 2.217 89 L HA -0.217 4.123 4.340 -0.001 0.000 0.211 89 L C 2.292 178.982 176.870 -0.301 0.000 1.107 89 L CA 0.922 55.653 54.840 -0.181 0.000 0.783 89 L CB -0.389 41.536 42.059 -0.223 0.000 0.919 89 L HN 0.209 nan 8.230 nan 0.000 0.442 90 Y N -0.568 119.617 120.300 -0.192 0.000 2.337 90 Y HA -0.045 4.504 4.550 -0.001 0.000 0.293 90 Y C 2.511 178.173 175.900 -0.396 0.000 1.123 90 Y CA 1.046 59.006 58.100 -0.233 0.000 1.201 90 Y CB -0.419 37.862 38.460 -0.297 0.000 1.011 90 Y HN 0.096 nan 8.280 nan 0.000 0.545 91 G N -0.428 108.071 108.800 -0.502 0.000 2.448 91 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 91 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 91 G C 1.548 176.112 174.900 -0.561 0.000 1.135 91 G CA 0.794 45.233 45.100 -1.101 0.000 0.784 91 G HN 0.325 nan 8.290 nan 0.000 0.543 92 L N 0.064 121.092 121.223 -0.326 0.000 2.023 92 L HA 0.158 4.497 4.340 -0.001 0.000 0.205 92 L C 2.544 179.303 176.870 -0.184 0.000 1.073 92 L CA 1.553 56.266 54.840 -0.211 0.000 0.745 92 L CB -0.190 41.780 42.059 -0.148 0.000 0.900 92 L HN 0.060 nan 8.230 nan 0.000 0.435 93 M N -1.557 117.920 119.600 -0.204 0.000 2.334 93 M HA 0.019 4.499 4.480 -0.001 0.000 0.266 93 M C 2.107 178.331 176.300 -0.126 0.000 1.082 93 M CA 1.039 56.234 55.300 -0.174 0.000 1.141 93 M CB -0.899 31.545 32.600 -0.261 0.000 1.380 93 M HN 0.233 nan 8.290 nan 0.000 0.440 94 L N 0.869 122.022 121.223 -0.117 0.000 2.022 94 L HA -0.006 4.334 4.340 -0.001 0.000 0.204 94 L C -0.590 176.259 176.870 -0.035 0.000 1.076 94 L CA 2.108 56.937 54.840 -0.018 0.000 0.749 94 L CB -1.913 40.219 42.059 0.123 0.000 0.903 94 L HN 0.119 nan 8.230 nan 0.000 0.439 95 P HA 0.047 nan 4.420 nan 0.000 0.255 95 P C 0.053 177.293 177.300 -0.099 0.000 1.248 95 P CA 0.430 63.475 63.100 -0.092 0.000 0.807 95 P CB 0.572 32.171 31.700 -0.168 0.000 1.150 96 S N -0.742 114.882 115.700 -0.125 0.000 3.884 96 S HA -0.086 4.384 4.470 -0.001 0.000 0.374 96 S C 0.632 175.173 174.600 -0.098 0.000 0.971 96 S CA 0.150 58.300 58.200 -0.084 0.000 1.152 96 S CB -2.082 61.101 63.200 -0.028 0.000 0.877 96 S HN 0.537 nan 8.310 nan 0.000 0.491 97 G N 1.022 109.720 108.800 -0.171 0.000 2.372 97 G HA2 0.525 4.485 3.960 -0.001 0.000 0.286 97 G HA3 0.525 4.485 3.960 -0.001 0.000 0.286 97 G C 1.024 175.896 174.900 -0.045 0.000 1.153 97 G CA 0.115 45.125 45.100 -0.150 0.000 0.985 97 G HN 1.009 nan 8.290 nan 0.000 0.429 98 A N 2.869 125.716 122.820 0.045 0.000 2.014 98 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 98 A C 2.070 179.792 177.584 0.229 0.000 1.163 98 A CA 1.695 53.847 52.037 0.193 0.000 0.652 98 A CB -0.040 19.129 19.000 0.282 0.000 0.808 98 A HN 0.621 nan 8.150 nan 0.000 0.449 99 D N 0.547 121.035 120.400 0.147 0.000 2.183 99 D HA 0.018 4.657 4.640 -0.001 0.000 0.203 99 D C 1.739 177.981 176.300 -0.097 0.000 0.969 99 D CA 1.292 55.365 54.000 0.122 0.000 0.842 99 D CB -0.648 40.238 40.800 0.143 0.000 0.957 99 D HN 0.358 nan 8.370 nan 0.000 0.484 100 A N 1.131 123.885 122.820 -0.110 0.000 1.929 100 A HA 0.262 4.582 4.320 -0.001 0.000 0.216 100 A C 2.424 179.854 177.584 -0.257 0.000 1.176 100 A CA 1.753 53.678 52.037 -0.187 0.000 0.628 100 A CB -0.777 18.118 19.000 -0.174 0.000 0.816 100 A HN 0.308 nan 8.150 nan 0.000 0.444 101 A N -1.330 121.384 122.820 -0.177 0.000 1.940 101 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 101 A C 2.155 179.373 177.584 -0.610 0.000 1.176 101 A CA 1.742 53.653 52.037 -0.211 0.000 0.631 101 A CB -0.768 18.280 19.000 0.080 0.000 0.814 101 A HN 0.611 nan 8.150 nan 0.000 0.446 102 Y N 0.523 120.306 120.300 -0.861 0.000 2.200 102 Y HA -0.041 4.509 4.550 -0.001 0.000 0.290 102 Y C 2.744 177.909 175.900 -1.225 0.000 1.137 102 Y CA 0.630 57.898 58.100 -1.387 0.000 1.163 102 Y CB -0.979 36.954 38.460 -0.879 0.000 0.988 102 Y HN 0.323 nan 8.280 nan 0.000 0.518 103 A N -0.173 121.999 122.820 -1.081 0.000 1.972 103 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 103 A C 2.403 179.639 177.584 -0.581 0.000 1.169 103 A CA 1.670 53.050 52.037 -1.095 0.000 0.635 103 A CB -0.985 17.553 19.000 -0.770 0.000 0.810 103 A HN 0.499 nan 8.150 nan 0.000 0.446 104 L N -1.247 119.662 121.223 -0.525 0.000 2.131 104 L HA -0.064 4.275 4.340 -0.001 0.000 0.206 104 L C 3.071 179.551 176.870 -0.650 0.000 1.087 104 L CA 0.805 55.412 54.840 -0.390 0.000 0.767 104 L CB -0.471 41.429 42.059 -0.265 0.000 0.917 104 L HN 0.409 nan 8.230 nan 0.000 0.441 105 A N 0.040 122.223 122.820 -1.062 0.000 1.877 105 A HA -0.286 4.034 4.320 -0.001 0.000 0.216 105 A C 1.983 179.195 177.584 -0.621 0.000 1.186 105 A CA 2.146 53.324 52.037 -1.432 0.000 0.620 105 A CB -0.623 17.588 19.000 -1.314 0.000 0.822 105 A HN 0.419 nan 8.150 nan 0.000 0.443 106 D N -0.569 119.563 120.400 -0.447 0.000 2.178 106 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 106 D C 1.893 178.068 176.300 -0.207 0.000 0.980 106 D CA 1.622 55.494 54.000 -0.212 0.000 0.842 106 D CB -0.052 40.663 40.800 -0.142 0.000 0.948 106 D HN 0.410 nan 8.370 nan 0.000 0.472 107 K N -1.027 119.184 120.400 -0.315 0.000 2.116 107 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 107 K C 1.287 177.586 176.600 -0.502 0.000 1.052 107 K CA 1.120 57.151 56.287 -0.427 0.000 0.952 107 K CB -0.415 31.730 32.500 -0.591 0.000 0.729 107 K HN 0.240 nan 8.250 nan 0.000 0.446 108 Y N 0.004 120.286 120.300 -0.029 0.000 2.485 108 Y HA 0.358 4.907 4.550 -0.001 0.000 0.260 108 Y C 1.023 177.051 175.900 0.215 0.000 1.173 108 Y CA -0.454 57.715 58.100 0.114 0.000 1.252 108 Y CB 0.693 39.276 38.460 0.204 0.000 1.123 108 Y HN 0.087 nan 8.280 nan 0.000 0.524 109 G N 0.064 109.020 108.800 0.261 0.000 2.537 109 G HA2 0.322 4.281 3.960 -0.001 0.000 0.273 109 G HA3 0.322 4.281 3.960 -0.001 0.000 0.273 109 G C -0.644 174.330 174.900 0.125 0.000 1.189 109 G CA -0.508 44.741 45.100 0.249 0.000 0.881 109 G HN 0.118 nan 8.290 nan 0.000 0.535 110 S N -0.416 115.343 115.700 0.099 0.000 2.437 110 S HA 0.831 5.301 4.470 -0.001 0.000 0.305 110 S C 0.109 174.738 174.600 0.049 0.000 1.109 110 S CA 0.367 58.604 58.200 0.061 0.000 1.099 110 S CB 0.961 64.192 63.200 0.052 0.000 1.004 110 S HN 2.029 nan 8.310 nan 0.000 0.475 111 G N 2.046 110.867 108.800 0.034 0.000 2.321 111 G HA2 0.306 4.265 3.960 -0.001 0.000 0.298 111 G HA3 0.306 4.265 3.960 -0.001 0.000 0.298 111 G C -0.131 174.781 174.900 0.019 0.000 1.385 111 G CA -0.265 44.853 45.100 0.030 0.000 0.856 111 G HN 0.617 nan 8.290 nan 0.000 0.584 112 S N -0.709 115.002 115.700 0.018 0.000 2.535 112 S HA 0.323 4.793 4.470 -0.001 0.000 0.214 112 S C 1.005 175.611 174.600 0.011 0.000 0.980 112 S CA 1.081 59.288 58.200 0.011 0.000 0.907 112 S CB 0.158 63.364 63.200 0.011 0.000 0.790 112 S HN 1.342 nan 8.310 nan 0.000 0.510 113 T N -1.337 113.229 114.554 0.020 0.000 2.906 113 T HA 0.507 4.857 4.350 -0.001 0.000 0.295 113 T C 0.454 175.175 174.700 0.035 0.000 1.075 113 T CA -0.927 61.187 62.100 0.023 0.000 1.005 113 T CB 2.197 71.084 68.868 0.031 0.000 1.136 113 T HN -0.020 nan 8.240 nan 0.000 0.498 114 R N 0.844 121.368 120.500 0.039 0.000 2.091 114 R HA -0.085 4.255 4.340 -0.001 0.000 0.238 114 R C 2.351 178.714 176.300 0.106 0.000 1.136 114 R CA 1.890 58.030 56.100 0.066 0.000 0.959 114 R CB -0.954 29.389 30.300 0.071 0.000 0.856 114 R HN 0.810 nan 8.270 nan 0.000 0.437 115 A N 0.530 123.410 122.820 0.100 0.000 1.933 115 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 115 A C 2.348 179.983 177.584 0.086 0.000 1.175 115 A CA 1.622 53.721 52.037 0.103 0.000 0.628 115 A CB -0.733 18.319 19.000 0.086 0.000 0.814 115 A HN 0.559 nan 8.150 nan 0.000 0.444 116 A N -0.255 122.605 122.820 0.068 0.000 1.898 116 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 116 A C 2.236 179.863 177.584 0.071 0.000 1.181 116 A CA 1.303 53.377 52.037 0.061 0.000 0.620 116 A CB -0.406 18.622 19.000 0.046 0.000 0.819 116 A HN 0.534 nan 8.150 nan 0.000 0.442 117 R N -0.257 120.284 120.500 0.069 0.000 2.115 117 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 117 R C 2.113 178.480 176.300 0.111 0.000 1.111 117 R CA 1.484 57.630 56.100 0.077 0.000 0.976 117 R CB -0.619 29.705 30.300 0.042 0.000 0.870 117 R HN 0.596 nan 8.270 nan 0.000 0.445 118 V N -0.720 119.256 119.914 0.105 0.000 2.548 118 V HA -0.076 4.044 4.120 -0.001 0.000 0.249 118 V C 1.904 178.112 176.094 0.190 0.000 1.055 118 V CA 1.335 63.714 62.300 0.131 0.000 1.065 118 V CB -0.246 31.653 31.823 0.126 0.000 0.681 118 V HN -0.032 nan 8.190 nan 0.000 0.462 119 K N 1.391 121.873 120.400 0.137 0.000 2.057 119 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 119 K C 2.648 179.313 176.600 0.109 0.000 1.050 119 K CA 1.842 58.196 56.287 0.113 0.000 0.935 119 K CB -0.975 31.574 32.500 0.082 0.000 0.715 119 K HN 0.658 nan 8.250 nan 0.000 0.439 120 S N -0.074 115.692 115.700 0.110 0.000 2.382 120 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 120 S C 2.004 176.661 174.600 0.095 0.000 1.027 120 S CA 0.803 59.056 58.200 0.088 0.000 0.991 120 S CB -0.376 62.874 63.200 0.084 0.000 0.823 120 S HN 0.297 nan 8.310 nan 0.000 0.469 121 F N 1.720 121.678 119.950 0.013 0.000 2.146 121 F HA 0.137 4.663 4.527 -0.001 0.000 0.298 121 F C 1.882 177.672 175.800 -0.017 0.000 1.096 121 F CA 1.488 59.487 58.000 -0.002 0.000 1.275 121 F CB -0.251 38.744 39.000 -0.008 0.000 1.008 121 F HN 0.210 nan 8.300 nan 0.000 0.480 122 I N -0.133 120.545 120.570 0.180 0.000 2.493 122 I HA -0.195 3.974 4.170 -0.001 0.000 0.254 122 I C 2.612 178.705 176.117 -0.040 0.000 1.160 122 I CA 1.146 62.485 61.300 0.064 0.000 1.445 122 I CB -1.072 36.995 38.000 0.111 0.000 1.086 122 I HN 0.288 nan 8.210 nan 0.000 0.433 123 G N 0.785 109.572 108.800 -0.022 0.000 2.408 123 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 123 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 123 G C 1.737 176.581 174.900 -0.094 0.000 1.150 123 G CA 0.386 45.469 45.100 -0.030 0.000 0.776 123 G HN 0.298 nan 8.290 nan 0.000 0.542 124 K N -0.312 119.978 120.400 -0.184 0.000 2.097 124 K HA 0.055 4.374 4.320 -0.001 0.000 0.205 124 K C 2.644 179.060 176.600 -0.306 0.000 1.050 124 K CA 1.076 57.204 56.287 -0.265 0.000 0.938 124 K CB -0.227 32.028 32.500 -0.409 0.000 0.718 124 K HN 0.294 nan 8.250 nan 0.000 0.442 125 M N 0.905 120.272 119.600 -0.389 0.000 2.108 125 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 125 M C 1.649 177.855 176.300 -0.156 0.000 1.066 125 M CA 1.390 56.448 55.300 -0.403 0.000 1.107 125 M CB -0.322 31.942 32.600 -0.561 0.000 1.356 125 M HN 0.138 nan 8.290 nan 0.000 0.406 126 N N -0.511 118.169 118.700 -0.032 0.000 2.331 126 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 126 N C 1.634 177.154 175.510 0.017 0.000 1.019 126 N CA 1.412 54.506 53.050 0.073 0.000 0.881 126 N CB -0.231 38.287 38.487 0.051 0.000 0.972 126 N HN 0.344 nan 8.380 nan 0.000 0.435 127 T N 1.029 115.560 114.554 -0.039 0.000 2.812 127 T HA 0.022 4.371 4.350 -0.001 0.000 0.264 127 T C 1.988 176.654 174.700 -0.058 0.000 1.042 127 T CA 1.056 63.129 62.100 -0.044 0.000 1.140 127 T CB -0.141 68.690 68.868 -0.062 0.000 0.870 127 T HN 0.284 nan 8.240 nan 0.000 0.445 128 A N 1.161 123.926 122.820 -0.092 0.000 2.024 128 A HA 0.138 4.457 4.320 -0.001 0.000 0.220 128 A C 2.492 180.038 177.584 -0.062 0.000 1.164 128 A CA 1.809 53.785 52.037 -0.100 0.000 0.643 128 A CB -0.800 18.108 19.000 -0.154 0.000 0.806 128 A HN 0.508 nan 8.150 nan 0.000 0.451 129 A N -1.349 121.462 122.820 -0.015 0.000 1.874 129 A HA 0.000 4.320 4.320 -0.001 0.000 0.214 129 A C 2.287 179.850 177.584 -0.035 0.000 1.189 129 A CA 2.015 54.057 52.037 0.009 0.000 0.615 129 A CB -1.186 17.866 19.000 0.088 0.000 0.830 129 A HN 0.372 nan 8.150 nan 0.000 0.443 130 T N 0.968 115.507 114.554 -0.025 0.000 2.720 130 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 130 T C 1.846 176.511 174.700 -0.057 0.000 1.037 130 T CA 1.701 63.779 62.100 -0.036 0.000 1.144 130 T CB -0.460 68.402 68.868 -0.009 0.000 0.864 130 T HN 0.467 nan 8.240 nan 0.000 0.444 131 N N 1.136 119.805 118.700 -0.053 0.000 2.205 131 N HA 0.009 4.748 4.740 -0.001 0.000 0.186 131 N C 1.491 176.959 175.510 -0.070 0.000 1.015 131 N CA 0.689 53.704 53.050 -0.058 0.000 0.862 131 N CB -0.417 38.033 38.487 -0.061 0.000 0.986 131 N HN 0.375 nan 8.380 nan 0.000 0.429 132 L N -0.503 120.673 121.223 -0.079 0.000 2.610 132 L HA 0.109 4.448 4.340 -0.001 0.000 0.232 132 L C 0.833 177.635 176.870 -0.114 0.000 1.149 132 L CA 0.230 55.017 54.840 -0.088 0.000 0.872 132 L CB -0.622 41.387 42.059 -0.085 0.000 0.992 132 L HN 0.217 nan 8.230 nan 0.000 0.447 133 G N 0.745 109.464 108.800 -0.135 0.000 2.225 133 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 133 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 133 G C -0.187 174.496 174.900 -0.362 0.000 1.060 133 G CA -0.225 44.748 45.100 -0.212 0.000 0.833 133 G HN 0.101 nan 8.290 nan 0.000 0.498 134 L N -0.188 120.863 121.223 -0.287 0.000 2.379 134 L HA 0.648 4.987 4.340 -0.001 0.000 0.269 134 L C 1.213 177.895 176.870 -0.312 0.000 1.084 134 L CA -0.546 54.130 54.840 -0.272 0.000 0.802 134 L CB 1.177 43.159 42.059 -0.129 0.000 1.175 134 L HN 0.270 nan 8.230 nan 0.000 0.448 135 H N 0.301 119.361 119.070 -0.017 0.000 3.255 135 H HA 0.288 4.843 4.556 -0.001 0.000 0.256 135 H C 0.089 175.435 175.328 0.030 0.000 1.049 135 H CA 0.129 56.176 56.048 -0.001 0.000 1.202 135 H CB 0.844 30.601 29.762 -0.009 0.000 1.497 135 H HN 0.496 nan 8.280 nan 0.000 0.503 136 N N 1.187 119.966 118.700 0.133 0.000 2.328 136 N HA 0.092 4.831 4.740 -0.001 0.000 0.247 136 N C -0.373 175.237 175.510 0.166 0.000 1.165 136 N CA 0.189 53.342 53.050 0.172 0.000 0.873 136 N CB 1.471 40.019 38.487 0.100 0.000 1.125 136 N HN 0.018 nan 8.380 nan 0.000 0.513 137 T N -0.009 114.531 114.554 -0.024 0.000 2.824 137 T HA 0.295 4.644 4.350 -0.001 0.000 0.282 137 T C -1.253 173.124 174.700 -0.538 0.000 0.993 137 T CA -0.314 61.588 62.100 -0.330 0.000 0.967 137 T CB 2.012 70.712 68.868 -0.281 0.000 0.960 137 T HN 0.199 nan 8.240 nan 0.000 0.441 138 H N 1.643 119.998 119.070 -1.192 0.000 2.947 138 H HA 0.578 5.134 4.556 -0.001 0.000 0.354 138 H C -1.881 172.859 175.328 -0.980 0.000 1.085 138 H CA -0.834 54.627 56.048 -0.979 0.000 1.253 138 H CB 0.642 29.820 29.762 -0.973 0.000 1.757 138 H HN 0.453 nan 8.280 nan 0.000 0.523 139 F N 2.780 122.204 119.950 -0.876 0.000 2.480 139 F HA 0.268 4.795 4.527 -0.001 0.000 0.329 139 F C 0.603 176.062 175.800 -0.569 0.000 1.091 139 F CA -0.584 57.086 58.000 -0.550 0.000 0.972 139 F CB 1.766 40.572 39.000 -0.323 0.000 1.150 139 F HN 0.609 nan 8.300 nan 0.000 0.467 140 D N -0.308 120.029 120.400 -0.104 0.000 2.500 140 D HA 0.118 4.757 4.640 -0.001 0.000 0.217 140 D C -0.200 176.076 176.300 -0.041 0.000 1.159 140 D CA 0.478 54.445 54.000 -0.056 0.000 0.828 140 D CB 0.702 41.500 40.800 -0.004 0.000 1.039 140 D HN 0.433 nan 8.370 nan 0.000 0.512 141 S N -1.015 114.664 115.700 -0.035 0.000 2.671 141 S HA 0.396 4.865 4.470 -0.001 0.000 0.277 141 S C 0.072 174.621 174.600 -0.084 0.000 1.165 141 S CA -0.892 57.211 58.200 -0.160 0.000 0.822 141 S CB 0.371 63.425 63.200 -0.244 0.000 1.150 141 S HN 0.026 nan 8.310 nan 0.000 0.479 142 F N -0.125 119.806 119.950 -0.032 0.000 2.695 142 F HA 0.459 4.986 4.527 -0.001 0.000 0.303 142 F C 0.839 176.609 175.800 -0.051 0.000 1.091 142 F CA -0.046 57.932 58.000 -0.037 0.000 1.300 142 F CB 0.025 38.954 39.000 -0.118 0.000 1.071 142 F HN 0.565 nan 8.300 nan 0.000 0.578 143 D N -1.318 119.025 120.400 -0.095 0.000 2.510 143 D HA 0.241 4.880 4.640 -0.001 0.000 0.234 143 D C 1.697 177.996 176.300 -0.002 0.000 1.178 143 D CA 0.466 54.481 54.000 0.026 0.000 0.816 143 D CB 0.214 41.052 40.800 0.064 0.000 1.143 143 D HN 0.282 nan 8.370 nan 0.000 0.526 144 G N 0.975 109.757 108.800 -0.029 0.000 2.175 144 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 144 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 144 G C 0.327 175.207 174.900 -0.034 0.000 0.982 144 G CA 0.161 45.265 45.100 0.007 0.000 0.641 144 G HN 0.385 nan 8.290 nan 0.000 0.527 145 I N 1.898 122.422 120.570 -0.077 0.000 2.889 145 I HA 0.529 4.699 4.170 -0.001 0.000 0.315 145 I C 0.929 176.983 176.117 -0.106 0.000 1.207 145 I CA 0.393 61.642 61.300 -0.086 0.000 1.202 145 I CB 0.529 38.470 38.000 -0.098 0.000 1.693 145 I HN 0.297 nan 8.210 nan 0.000 0.538 146 G N 1.598 110.347 108.800 -0.084 0.000 2.354 146 G HA2 0.360 4.320 3.960 -0.001 0.000 0.285 146 G HA3 0.360 4.320 3.960 -0.001 0.000 0.285 146 G C -0.682 174.198 174.900 -0.033 0.000 1.390 146 G CA -0.420 44.633 45.100 -0.077 0.000 1.231 146 G HN 0.188 nan 8.290 nan 0.000 0.603 147 N N -0.467 118.222 118.700 -0.017 0.000 5.488 147 N HA -0.153 4.587 4.740 -0.001 0.000 0.373 147 N C 1.426 176.954 175.510 0.029 0.000 1.258 147 N CA 1.533 54.589 53.050 0.010 0.000 2.561 147 N CB -0.588 37.916 38.487 0.028 0.000 0.565 147 N HN 1.031 nan 8.380 nan 0.000 0.714 148 G N -0.494 108.333 108.800 0.044 0.000 2.920 148 G HA2 0.320 4.280 3.960 -0.001 0.000 0.208 148 G HA3 0.320 4.280 3.960 -0.001 0.000 0.208 148 G C 0.902 175.885 174.900 0.138 0.000 1.159 148 G CA 0.792 45.931 45.100 0.064 0.000 0.784 148 G HN 0.859 nan 8.290 nan 0.000 0.535 149 A N 0.237 123.149 122.820 0.153 0.000 2.411 149 A HA 0.255 4.574 4.320 -0.001 0.000 0.251 149 A C 0.814 178.518 177.584 0.200 0.000 1.317 149 A CA -0.365 51.838 52.037 0.276 0.000 0.904 149 A CB -0.167 18.985 19.000 0.254 0.000 0.993 149 A HN 0.251 nan 8.150 nan 0.000 0.504 150 N N 0.916 119.672 118.700 0.094 0.000 2.707 150 N HA 0.420 5.160 4.740 -0.001 0.000 0.235 150 N C -1.570 173.911 175.510 -0.047 0.000 1.028 150 N CA -0.079 52.921 53.050 -0.083 0.000 0.906 150 N CB 0.578 39.052 38.487 -0.022 0.000 1.131 150 N HN 0.485 nan 8.380 nan 0.000 0.509 151 Y N -0.458 119.745 120.300 -0.163 0.000 2.638 151 Y HA 0.769 5.318 4.550 -0.000 0.000 0.339 151 Y C -0.293 175.472 175.900 -0.226 0.000 1.084 151 Y CA -0.910 57.103 58.100 -0.146 0.000 1.068 151 Y CB 1.292 39.703 38.460 -0.082 0.000 1.294 151 Y HN 0.082 nan 8.280 nan 0.000 0.480 152 S N -0.602 115.151 115.700 0.089 0.000 2.714 152 S HA 0.751 5.221 4.470 -0.001 0.000 0.280 152 S C -1.397 173.235 174.600 0.053 0.000 1.200 152 S CA -0.160 58.041 58.200 0.002 0.000 0.900 152 S CB 1.052 64.193 63.200 -0.097 0.000 1.235 152 S HN 1.433 nan 8.310 nan 0.000 0.512 153 T N -0.714 113.842 114.554 0.003 0.000 2.864 153 T HA 0.632 4.981 4.350 -0.001 0.000 0.299 153 T C -2.672 172.011 174.700 -0.028 0.000 1.166 153 T CA -1.488 60.608 62.100 -0.007 0.000 1.007 153 T CB 1.232 70.083 68.868 -0.028 0.000 1.219 153 T HN 0.266 nan 8.240 nan 0.000 0.506 154 P HA -0.028 nan 4.420 nan 0.000 0.218 154 P C 1.491 178.731 177.300 -0.101 0.000 1.148 154 P CA 0.777 63.891 63.100 0.023 0.000 0.822 154 P CB 0.151 31.928 31.700 0.128 0.000 0.784 155 R N -0.133 120.174 120.500 -0.322 0.000 2.062 155 R HA -0.099 4.240 4.340 -0.001 0.000 0.226 155 R C 1.584 177.676 176.300 -0.347 0.000 1.125 155 R CA 1.596 57.276 56.100 -0.699 0.000 0.966 155 R CB -0.593 29.252 30.300 -0.759 0.000 0.861 155 R HN 0.023 nan 8.270 nan 0.000 0.433 156 D N 0.725 121.004 120.400 -0.201 0.000 2.104 156 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 156 D C 1.757 178.006 176.300 -0.084 0.000 0.994 156 D CA 0.820 54.744 54.000 -0.126 0.000 0.830 156 D CB -0.143 40.604 40.800 -0.088 0.000 0.959 156 D HN 0.107 nan 8.370 nan 0.000 0.452 157 L N 0.660 121.846 121.223 -0.061 0.000 2.083 157 L HA -0.104 4.236 4.340 -0.001 0.000 0.209 157 L C 2.247 179.099 176.870 -0.029 0.000 1.083 157 L CA 1.629 56.457 54.840 -0.020 0.000 0.752 157 L CB -1.084 40.975 42.059 0.000 0.000 0.899 157 L HN 0.034 nan 8.230 nan 0.000 0.433 158 T N -0.740 113.792 114.554 -0.037 0.000 2.737 158 T HA -0.162 4.187 4.350 -0.001 0.000 0.265 158 T C 1.870 176.559 174.700 -0.019 0.000 1.038 158 T CA 1.119 63.214 62.100 -0.008 0.000 1.144 158 T CB -0.046 68.906 68.868 0.141 0.000 0.866 158 T HN 0.294 nan 8.240 nan 0.000 0.434 159 K N 0.681 121.055 120.400 -0.043 0.000 2.147 159 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 159 K C 2.208 178.769 176.600 -0.064 0.000 1.049 159 K CA 0.996 57.253 56.287 -0.050 0.000 0.936 159 K CB -0.382 32.073 32.500 -0.075 0.000 0.722 159 K HN 0.374 nan 8.250 nan 0.000 0.446 160 I N 0.998 121.531 120.570 -0.061 0.000 2.252 160 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 160 I C 2.512 178.560 176.117 -0.115 0.000 1.102 160 I CA 0.903 62.159 61.300 -0.074 0.000 1.385 160 I CB -0.269 37.716 38.000 -0.024 0.000 1.064 160 I HN 0.086 nan 8.210 nan 0.000 0.414 161 A N -0.279 122.493 122.820 -0.079 0.000 1.898 161 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 161 A C 2.475 179.997 177.584 -0.105 0.000 1.181 161 A CA 2.055 54.044 52.037 -0.081 0.000 0.620 161 A CB -0.884 18.108 19.000 -0.014 0.000 0.819 161 A HN 0.404 nan 8.150 nan 0.000 0.442 162 S N -0.335 115.323 115.700 -0.069 0.000 2.370 162 S HA -0.180 4.289 4.470 -0.001 0.000 0.226 162 S C 2.304 176.848 174.600 -0.094 0.000 1.033 162 S CA 2.174 60.341 58.200 -0.055 0.000 1.011 162 S CB -0.512 62.672 63.200 -0.028 0.000 0.852 162 S HN 0.668 nan 8.310 nan 0.000 0.457 163 S N 0.379 116.004 115.700 -0.125 0.000 2.402 163 S HA 0.109 4.578 4.470 -0.001 0.000 0.229 163 S C 1.959 176.416 174.600 -0.237 0.000 1.021 163 S CA 1.231 59.342 58.200 -0.148 0.000 0.974 163 S CB -0.637 62.481 63.200 -0.137 0.000 0.800 163 S HN 0.720 nan 8.310 nan 0.000 0.484 164 A N 1.383 123.972 122.820 -0.384 0.000 1.970 164 A HA 0.245 4.564 4.320 -0.001 0.000 0.216 164 A C 2.067 179.267 177.584 -0.639 0.000 1.170 164 A CA 0.870 52.463 52.037 -0.740 0.000 0.645 164 A CB -0.429 17.744 19.000 -1.377 0.000 0.816 164 A HN 0.542 nan 8.150 nan 0.000 0.447 165 M N -0.118 119.301 119.600 -0.301 0.000 2.632 165 M HA -0.029 4.451 4.480 -0.001 0.000 0.256 165 M C 1.311 177.613 176.300 0.004 0.000 1.080 165 M CA 1.047 56.355 55.300 0.014 0.000 1.084 165 M CB -0.935 31.705 32.600 0.066 0.000 1.439 165 M HN 0.378 nan 8.290 nan 0.000 0.509 166 K N 0.078 120.434 120.400 -0.072 0.000 2.366 166 K HA 0.001 4.320 4.320 -0.001 0.000 0.198 166 K C 0.927 177.512 176.600 -0.025 0.000 1.044 166 K CA 0.106 56.367 56.287 -0.042 0.000 0.973 166 K CB 0.136 32.597 32.500 -0.066 0.000 0.767 166 K HN 0.248 nan 8.250 nan 0.000 0.475 167 N N 0.497 119.180 118.700 -0.029 0.000 2.434 167 N HA -0.013 4.726 4.740 -0.001 0.000 0.272 167 N C 0.559 176.114 175.510 0.077 0.000 1.040 167 N CA 0.027 53.082 53.050 0.010 0.000 0.956 167 N CB 1.559 40.040 38.487 -0.009 0.000 1.108 167 N HN -0.011 nan 8.380 nan 0.000 0.481 168 S N 2.354 118.085 115.700 0.053 0.000 2.399 168 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 168 S C 1.581 176.216 174.600 0.059 0.000 1.022 168 S CA 1.291 59.526 58.200 0.058 0.000 0.983 168 S CB -0.386 62.838 63.200 0.039 0.000 0.803 168 S HN 0.639 nan 8.310 nan 0.000 0.480 169 T N 1.610 116.194 114.554 0.050 0.000 2.821 169 T HA 0.070 4.420 4.350 -0.001 0.000 0.267 169 T C 1.246 175.943 174.700 -0.004 0.000 1.046 169 T CA 1.143 63.252 62.100 0.015 0.000 1.139 169 T CB -0.514 68.355 68.868 0.002 0.000 0.871 169 T HN 0.447 nan 8.240 nan 0.000 0.454 170 F N 2.295 122.191 119.950 -0.090 0.000 2.102 170 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 170 F C 2.477 178.229 175.800 -0.081 0.000 1.105 170 F CA 1.316 59.254 58.000 -0.103 0.000 1.239 170 F CB -0.097 38.854 39.000 -0.081 0.000 0.991 170 F HN -0.087 nan 8.300 nan 0.000 0.474 171 R N -0.592 119.998 120.500 0.149 0.000 2.081 171 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 171 R C 2.120 178.406 176.300 -0.024 0.000 1.131 171 R CA 1.891 58.032 56.100 0.069 0.000 0.960 171 R CB -1.049 29.317 30.300 0.109 0.000 0.856 171 R HN 0.288 nan 8.270 nan 0.000 0.436 172 T N 0.904 115.446 114.554 -0.021 0.000 2.708 172 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 172 T C 2.041 176.713 174.700 -0.048 0.000 1.037 172 T CA 1.472 63.571 62.100 -0.002 0.000 1.146 172 T CB -0.203 68.684 68.868 0.031 0.000 0.865 172 T HN -0.011 nan 8.240 nan 0.000 0.435 173 V N 1.148 120.923 119.914 -0.232 0.000 2.233 173 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 173 V C 2.649 178.583 176.094 -0.266 0.000 1.050 173 V CA 1.464 63.506 62.300 -0.429 0.000 1.010 173 V CB -0.818 30.552 31.823 -0.756 0.000 0.637 173 V HN 0.288 nan 8.190 nan 0.000 0.444 174 V N 1.086 120.778 119.914 -0.371 0.000 2.688 174 V HA -0.251 3.869 4.120 -0.001 0.000 0.256 174 V C 2.220 178.258 176.094 -0.093 0.000 1.084 174 V CA 2.346 64.474 62.300 -0.286 0.000 1.103 174 V CB -0.899 30.667 31.823 -0.428 0.000 0.688 174 V HN 0.828 nan 8.190 nan 0.000 0.480 175 K N -1.037 119.341 120.400 -0.037 0.000 2.374 175 K HA 0.114 4.433 4.320 -0.001 0.000 0.196 175 K C 0.490 177.131 176.600 0.068 0.000 1.023 175 K CA 0.121 56.427 56.287 0.032 0.000 1.103 175 K CB 0.107 32.634 32.500 0.046 0.000 0.848 175 K HN 0.286 nan 8.250 nan 0.000 0.528 176 T N 2.151 116.760 114.554 0.092 0.000 2.814 176 T HA 0.143 4.492 4.350 -0.001 0.000 0.297 176 T C 0.442 175.231 174.700 0.148 0.000 0.956 176 T CA -0.365 61.829 62.100 0.157 0.000 1.123 176 T CB 1.435 70.474 68.868 0.286 0.000 0.902 176 T HN 0.209 nan 8.240 nan 0.000 0.528 177 K N 1.652 122.131 120.400 0.132 0.000 2.137 177 K HA 0.308 4.628 4.320 -0.001 0.000 0.202 177 K C 0.818 177.507 176.600 0.148 0.000 1.052 177 K CA 0.346 56.706 56.287 0.121 0.000 0.961 177 K CB 0.333 32.889 32.500 0.093 0.000 0.741 177 K HN 0.623 nan 8.250 nan 0.000 0.452 178 A N 0.409 123.327 122.820 0.164 0.000 2.549 178 A HA 0.604 4.923 4.320 -0.001 0.000 0.297 178 A C -2.063 175.656 177.584 0.224 0.000 1.061 178 A CA -0.561 51.584 52.037 0.179 0.000 0.690 178 A CB 1.127 20.188 19.000 0.102 0.000 1.287 178 A HN 0.163 nan 8.150 nan 0.000 0.402 179 Y N 0.383 120.727 120.300 0.074 0.000 2.442 179 Y HA 0.565 5.114 4.550 -0.001 0.000 0.330 179 Y C -0.730 175.084 175.900 -0.144 0.000 1.100 179 Y CA -0.142 57.931 58.100 -0.044 0.000 1.034 179 Y CB 2.238 40.668 38.460 -0.050 0.000 1.285 179 Y HN 0.600 nan 8.280 nan 0.000 0.440 180 T N 5.625 119.689 114.554 -0.815 0.000 2.821 180 T HA 0.674 5.023 4.350 -0.001 0.000 0.307 180 T C -0.326 173.833 174.700 -0.902 0.000 1.034 180 T CA -0.388 61.282 62.100 -0.717 0.000 0.953 180 T CB 0.553 69.145 68.868 -0.460 0.000 0.968 180 T HN 0.787 nan 8.240 nan 0.000 0.462 181 A N 3.537 125.862 122.820 -0.825 0.000 2.409 181 A HA 0.554 4.873 4.320 -0.001 0.000 0.262 181 A C 0.238 177.625 177.584 -0.328 0.000 1.113 181 A CA -0.355 51.386 52.037 -0.494 0.000 0.790 181 A CB 0.194 18.921 19.000 -0.456 0.000 1.046 181 A HN 0.553 nan 8.150 nan 0.000 0.496 182 K N 2.157 122.435 120.400 -0.203 0.000 2.347 182 K HA 0.437 4.756 4.320 -0.001 0.000 0.262 182 K C -0.343 176.221 176.600 -0.060 0.000 1.052 182 K CA 0.184 56.390 56.287 -0.135 0.000 0.946 182 K CB 1.046 33.474 32.500 -0.120 0.000 1.220 182 K HN 0.686 nan 8.250 nan 0.000 0.450 183 T N 1.372 115.897 114.554 -0.048 0.000 2.929 183 T HA 0.385 4.735 4.350 -0.001 0.000 0.284 183 T C -0.408 174.290 174.700 -0.002 0.000 1.014 183 T CA -0.635 61.463 62.100 -0.002 0.000 1.051 183 T CB 1.287 70.164 68.868 0.016 0.000 1.028 183 T HN 0.088 nan 8.240 nan 0.000 0.485 184 V N 2.473 122.394 119.914 0.012 0.000 2.465 184 V HA 0.341 4.461 4.120 -0.001 0.000 0.279 184 V C 0.883 176.982 176.094 0.008 0.000 1.045 184 V CA -0.347 61.957 62.300 0.007 0.000 0.938 184 V CB 1.576 33.406 31.823 0.011 0.000 0.986 184 V HN 0.943 nan 8.190 nan 0.000 0.467 185 T N 2.983 117.538 114.554 0.002 0.000 2.824 185 T HA 0.188 4.537 4.350 -0.001 0.000 0.277 185 T C 1.250 175.950 174.700 -0.000 0.000 0.975 185 T CA -0.351 61.750 62.100 0.002 0.000 0.966 185 T CB 0.993 69.859 68.868 -0.003 0.000 1.054 185 T HN 0.806 nan 8.240 nan 0.000 0.533 186 K N -0.074 120.325 120.400 -0.002 0.000 2.103 186 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 186 K C 1.672 178.268 176.600 -0.006 0.000 1.048 186 K CA 1.803 58.087 56.287 -0.005 0.000 0.930 186 K CB -0.266 32.230 32.500 -0.007 0.000 0.716 186 K HN 0.714 nan 8.250 nan 0.000 0.444 187 T N -3.166 111.384 114.554 -0.006 0.000 3.235 187 T HA 0.245 4.595 4.350 -0.001 0.000 0.251 187 T C 1.039 175.736 174.700 -0.006 0.000 1.060 187 T CA 0.203 62.300 62.100 -0.006 0.000 0.949 187 T CB 0.454 69.318 68.868 -0.006 0.000 1.020 187 T HN 0.357 nan 8.240 nan 0.000 0.564 188 G N 1.579 110.376 108.800 -0.005 0.000 2.184 188 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.264 188 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.264 188 G C 0.283 175.180 174.900 -0.006 0.000 0.975 188 G CA 0.264 45.362 45.100 -0.004 0.000 0.642 188 G HN 1.264 nan 8.290 nan 0.000 0.536 189 S N -0.179 115.517 115.700 -0.007 0.000 2.632 189 S HA 0.760 5.229 4.470 -0.001 0.000 0.271 189 S C 0.324 174.916 174.600 -0.013 0.000 1.260 189 S CA -0.989 57.205 58.200 -0.011 0.000 1.010 189 S CB 1.700 64.892 63.200 -0.012 0.000 0.965 189 S HN 0.379 nan 8.310 nan 0.000 0.534 190 I N 2.121 122.680 120.570 -0.018 0.000 2.371 190 I HA 0.387 4.557 4.170 -0.001 0.000 0.290 190 I C 0.727 176.825 176.117 -0.032 0.000 1.028 190 I CA -0.090 61.195 61.300 -0.024 0.000 1.345 190 I CB 0.817 38.800 38.000 -0.029 0.000 1.407 190 I HN 0.792 nan 8.210 nan 0.000 0.501 191 R N 4.352 124.830 120.500 -0.037 0.000 2.562 191 R HA 0.490 4.830 4.340 -0.001 0.000 0.298 191 R C -0.993 175.262 176.300 -0.075 0.000 0.961 191 R CA -0.398 55.675 56.100 -0.046 0.000 0.881 191 R CB 1.375 31.657 30.300 -0.031 0.000 1.159 191 R HN 0.592 nan 8.270 nan 0.000 0.450 192 T N 5.907 120.409 114.554 -0.087 0.000 2.762 192 T HA 0.281 4.630 4.350 -0.001 0.000 0.303 192 T C 0.522 175.137 174.700 -0.142 0.000 0.977 192 T CA -0.259 61.765 62.100 -0.127 0.000 0.961 192 T CB 0.525 69.323 68.868 -0.117 0.000 0.944 192 T HN 0.434 nan 8.240 nan 0.000 0.481 193 M N 2.141 121.623 119.600 -0.198 0.000 2.202 193 M HA 0.211 4.690 4.480 -0.001 0.000 0.316 193 M C 0.502 176.656 176.300 -0.245 0.000 1.138 193 M CA -0.477 54.697 55.300 -0.211 0.000 1.151 193 M CB 0.455 32.878 32.600 -0.296 0.000 1.422 193 M HN 0.465 nan 8.290 nan 0.000 0.471 194 D N 1.381 121.664 120.400 -0.195 0.000 2.372 194 D HA 0.069 4.709 4.640 -0.001 0.000 0.243 194 D C -0.271 175.884 176.300 -0.241 0.000 1.121 194 D CA 0.345 54.246 54.000 -0.165 0.000 0.898 194 D CB 0.602 41.337 40.800 -0.109 0.000 1.202 194 D HN 0.487 nan 8.370 nan 0.000 0.428 195 T N 1.791 116.245 114.554 -0.166 0.000 2.928 195 T HA -0.020 4.329 4.350 -0.001 0.000 0.305 195 T C 0.047 174.773 174.700 0.044 0.000 1.035 195 T CA -0.080 61.938 62.100 -0.137 0.000 1.145 195 T CB 0.365 69.197 68.868 -0.062 0.000 0.963 195 T HN 0.175 nan 8.240 nan 0.000 0.545 196 W N 3.192 124.548 121.300 0.094 0.000 2.338 196 W HA 0.492 5.151 4.660 -0.001 0.000 0.307 196 W C 0.333 176.925 176.519 0.123 0.000 1.167 196 W CA -1.036 56.392 57.345 0.138 0.000 1.208 196 W CB 0.348 29.925 29.460 0.194 0.000 1.228 196 W HN 0.442 nan 8.180 nan 0.000 0.499 197 K N 2.145 122.741 120.400 0.326 0.000 2.221 197 K HA 0.171 4.490 4.320 -0.001 0.000 0.258 197 K C 0.211 176.918 176.600 0.179 0.000 0.944 197 K CA -0.610 55.804 56.287 0.213 0.000 0.823 197 K CB 1.281 33.873 32.500 0.152 0.000 1.113 197 K HN 0.351 nan 8.250 nan 0.000 0.431 198 N N 0.850 119.641 118.700 0.151 0.000 2.492 198 N HA -0.060 4.680 4.740 -0.001 0.000 0.262 198 N C 0.366 175.928 175.510 0.088 0.000 1.202 198 N CA 0.068 53.183 53.050 0.108 0.000 0.926 198 N CB 0.777 39.323 38.487 0.098 0.000 1.078 198 N HN 0.645 nan 8.380 nan 0.000 0.454 199 T N -0.011 114.585 114.554 0.070 0.000 3.085 199 T HA -0.094 4.256 4.350 -0.001 0.000 0.263 199 T C 0.757 175.498 174.700 0.068 0.000 1.127 199 T CA 0.328 62.469 62.100 0.069 0.000 1.103 199 T CB -0.280 68.625 68.868 0.063 0.000 0.921 199 T HN 0.536 nan 8.240 nan 0.000 0.510 200 N N 1.002 119.741 118.700 0.066 0.000 2.439 200 N HA 0.278 5.018 4.740 -0.001 0.000 0.243 200 N C 1.419 176.971 175.510 0.070 0.000 1.088 200 N CA -0.302 52.789 53.050 0.069 0.000 0.940 200 N CB 0.509 39.039 38.487 0.071 0.000 1.180 200 N HN 0.299 nan 8.380 nan 0.000 0.505 201 G N 3.521 112.358 108.800 0.061 0.000 2.443 201 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.219 201 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.219 201 G C 1.421 176.363 174.900 0.071 0.000 1.131 201 G CA 0.304 45.438 45.100 0.058 0.000 0.775 201 G HN 0.598 nan 8.290 nan 0.000 0.547 202 L N 0.111 121.379 121.223 0.075 0.000 2.187 202 L HA -0.046 4.293 4.340 -0.001 0.000 0.213 202 L C 2.687 179.642 176.870 0.142 0.000 1.100 202 L CA 0.425 55.330 54.840 0.108 0.000 0.765 202 L CB -0.400 41.702 42.059 0.072 0.000 0.904 202 L HN 0.195 nan 8.230 nan 0.000 0.437 203 L N -1.090 120.200 121.223 0.112 0.000 2.265 203 L HA -0.177 4.162 4.340 -0.001 0.000 0.215 203 L C 2.194 179.120 176.870 0.093 0.000 1.117 203 L CA 0.934 55.838 54.840 0.107 0.000 0.782 203 L CB -0.295 41.818 42.059 0.089 0.000 0.914 203 L HN 0.247 nan 8.230 nan 0.000 0.441 204 S N -1.633 114.119 115.700 0.085 0.000 2.539 204 S HA -0.018 4.451 4.470 -0.001 0.000 0.226 204 S C 1.944 176.582 174.600 0.063 0.000 1.054 204 S CA 0.634 58.873 58.200 0.066 0.000 0.910 204 S CB 0.539 63.773 63.200 0.055 0.000 0.818 204 S HN 0.509 nan 8.310 nan 0.000 0.490 205 S N -0.146 115.605 115.700 0.085 0.000 2.470 205 S HA 0.188 4.657 4.470 -0.001 0.000 0.222 205 S C 0.133 174.806 174.600 0.122 0.000 1.024 205 S CA -0.136 58.115 58.200 0.085 0.000 0.931 205 S CB -0.241 63.009 63.200 0.084 0.000 0.791 205 S HN 0.421 nan 8.310 nan 0.000 0.513 206 Y N 3.940 124.252 120.300 0.020 0.000 2.402 206 Y HA 0.506 5.055 4.550 -0.001 0.000 0.332 206 Y C -0.062 175.857 175.900 0.033 0.000 0.960 206 Y CA -1.288 56.828 58.100 0.026 0.000 1.228 206 Y CB 1.145 39.626 38.460 0.035 0.000 1.120 206 Y HN 0.289 nan 8.280 nan 0.000 0.491 207 S N 3.220 118.746 115.700 -0.291 0.000 2.546 207 S HA 0.379 4.848 4.470 -0.001 0.000 0.290 207 S C 1.222 175.747 174.600 -0.126 0.000 1.290 207 S CA 0.299 58.388 58.200 -0.185 0.000 1.069 207 S CB 0.740 63.806 63.200 -0.222 0.000 0.846 207 S HN 1.534 nan 8.310 nan 0.000 0.495 208 G N 1.460 110.265 108.800 0.007 0.000 2.217 208 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.246 208 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.246 208 G C 0.335 175.358 174.900 0.205 0.000 0.990 208 G CA -0.084 45.062 45.100 0.077 0.000 0.627 208 G HN 1.724 nan 8.290 nan 0.000 0.522 209 A N 0.383 123.369 122.820 0.277 0.000 2.546 209 A HA 0.560 4.880 4.320 -0.001 0.000 0.243 209 A C 1.362 179.054 177.584 0.179 0.000 1.063 209 A CA 1.004 53.212 52.037 0.283 0.000 0.757 209 A CB -0.157 19.012 19.000 0.282 0.000 0.991 209 A HN 1.518 nan 8.150 nan 0.000 0.503 210 I N -0.552 120.117 120.570 0.165 0.000 4.338 210 I HA 0.597 4.766 4.170 -0.001 0.000 0.329 210 I C 0.599 176.775 176.117 0.098 0.000 1.378 210 I CA 0.174 61.546 61.300 0.121 0.000 1.170 210 I CB 0.236 38.307 38.000 0.119 0.000 1.206 210 I HN 0.775 nan 8.210 nan 0.000 0.432 211 G N 0.528 109.395 108.800 0.112 0.000 2.341 211 G HA2 0.416 4.375 3.960 -0.001 0.000 0.299 211 G HA3 0.416 4.375 3.960 -0.001 0.000 0.299 211 G C -0.584 174.385 174.900 0.115 0.000 1.274 211 G CA 0.186 45.337 45.100 0.086 0.000 0.853 211 G HN -0.260 nan 8.290 nan 0.000 0.493 212 V N -0.609 119.364 119.914 0.099 0.000 3.159 212 V HA 0.534 4.654 4.120 -0.001 0.000 0.234 212 V C 0.198 176.313 176.094 0.035 0.000 1.313 212 V CA 0.962 63.303 62.300 0.068 0.000 1.271 212 V CB 0.937 32.833 31.823 0.122 0.000 1.053 212 V HN 0.646 nan 8.190 nan 0.000 0.476 213 K N 1.093 121.531 120.400 0.064 0.000 2.609 213 K HA 0.276 4.595 4.320 -0.001 0.000 0.261 213 K C -0.847 175.799 176.600 0.077 0.000 0.945 213 K CA 0.126 56.444 56.287 0.052 0.000 0.898 213 K CB 2.127 34.657 32.500 0.049 0.000 1.349 213 K HN 0.385 nan 8.250 nan 0.000 0.420 214 T N -0.486 114.112 114.554 0.072 0.000 2.816 214 T HA 0.817 5.166 4.350 -0.001 0.000 0.282 214 T C 0.504 175.251 174.700 0.079 0.000 0.993 214 T CA -0.395 61.759 62.100 0.091 0.000 0.994 214 T CB 1.685 70.608 68.868 0.093 0.000 1.025 214 T HN 0.615 nan 8.240 nan 0.000 0.529 215 G N -0.299 108.555 108.800 0.090 0.000 2.703 215 G HA2 0.594 4.553 3.960 -0.001 0.000 0.294 215 G HA3 0.594 4.553 3.960 -0.001 0.000 0.294 215 G C -1.047 173.879 174.900 0.043 0.000 1.451 215 G CA -0.437 44.700 45.100 0.061 0.000 0.869 215 G HN 1.329 nan 8.290 nan 0.000 0.516 216 S N -0.959 114.733 115.700 -0.013 0.000 2.643 216 S HA 0.980 5.449 4.470 -0.001 0.000 0.270 216 S C -0.245 174.283 174.600 -0.119 0.000 1.166 216 S CA -0.212 57.916 58.200 -0.120 0.000 0.815 216 S CB 1.769 64.865 63.200 -0.174 0.000 1.139 216 S HN 2.503 nan 8.310 nan 0.000 0.472 217 G N -0.051 108.638 108.800 -0.186 0.000 2.355 217 G HA2 0.524 4.483 3.960 -0.001 0.000 0.296 217 G HA3 0.524 4.483 3.960 -0.001 0.000 0.296 217 G C -2.859 171.958 174.900 -0.138 0.000 1.507 217 G CA -0.496 44.529 45.100 -0.125 0.000 0.823 217 G HN 0.519 nan 8.290 nan 0.000 0.569 218 P HA -0.087 nan 4.420 nan 0.000 0.216 218 P C 0.872 178.133 177.300 -0.065 0.000 1.153 218 P CA 1.513 64.568 63.100 -0.076 0.000 0.858 218 P CB 0.391 32.060 31.700 -0.052 0.000 0.789 219 E N -0.892 119.275 120.200 -0.054 0.000 2.340 219 E HA 0.160 4.510 4.350 -0.001 0.000 0.198 219 E C 2.059 178.636 176.600 -0.037 0.000 0.961 219 E CA 0.575 56.953 56.400 -0.037 0.000 0.905 219 E CB -0.474 29.214 29.700 -0.021 0.000 0.884 219 E HN 0.181 nan 8.360 nan 0.000 0.491 220 A N 1.209 124.000 122.820 -0.049 0.000 2.067 220 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 220 A C 0.755 178.300 177.584 -0.064 0.000 1.156 220 A CA 0.849 52.863 52.037 -0.038 0.000 0.683 220 A CB -0.096 18.887 19.000 -0.030 0.000 0.808 220 A HN 0.079 nan 8.150 nan 0.000 0.455 221 K N -3.051 117.264 120.400 -0.141 0.000 1.705 221 K HA -0.226 4.093 4.320 -0.001 0.000 0.508 221 K C -0.841 175.556 176.600 -0.339 0.000 1.840 221 K CA 1.778 57.922 56.287 -0.238 0.000 0.816 221 K CB -1.307 31.164 32.500 -0.048 0.000 1.348 221 K HN 0.339 nan 8.250 nan 0.000 0.681 222 Y N 0.296 120.614 120.300 0.031 0.000 2.383 222 Y HA 0.364 4.913 4.550 -0.001 0.000 0.344 222 Y C 0.314 176.243 175.900 0.048 0.000 0.986 222 Y CA -0.574 57.548 58.100 0.036 0.000 1.175 222 Y CB 0.862 39.341 38.460 0.031 0.000 1.152 222 Y HN 0.346 nan 8.280 nan 0.000 0.511 223 C N 4.225 123.621 119.300 0.160 0.000 2.595 223 C HA 0.784 5.244 4.460 -0.001 0.000 0.338 223 C C -0.455 174.627 174.990 0.154 0.000 1.219 223 C CA -1.323 57.779 59.018 0.139 0.000 1.811 223 C CB 1.845 29.641 27.740 0.093 0.000 2.313 223 C HN 0.839 nan 8.230 nan 0.000 0.499 224 L N 1.273 122.598 121.223 0.171 0.000 2.588 224 L HA 0.534 4.873 4.340 -0.001 0.000 0.263 224 L C -1.596 175.405 176.870 0.217 0.000 0.935 224 L CA -0.220 54.741 54.840 0.202 0.000 0.891 224 L CB 1.794 43.993 42.059 0.234 0.000 1.318 224 L HN 0.534 nan 8.230 nan 0.000 0.409 225 V N 5.113 125.104 119.914 0.128 0.000 2.357 225 V HA 0.453 4.572 4.120 -0.001 0.000 0.284 225 V C -0.298 175.808 176.094 0.020 0.000 1.018 225 V CA -0.361 61.919 62.300 -0.034 0.000 0.841 225 V CB 1.212 33.025 31.823 -0.016 0.000 0.991 225 V HN 0.531 nan 8.190 nan 0.000 0.437 226 F N 2.722 122.686 119.950 0.022 0.000 2.557 226 F HA 1.024 5.550 4.527 -0.002 0.000 0.336 226 F C 0.017 175.822 175.800 0.008 0.000 1.058 226 F CA -1.322 56.677 58.000 -0.002 0.000 0.988 226 F CB 1.834 40.796 39.000 -0.064 0.000 1.275 226 F HN 0.560 nan 8.300 nan 0.000 0.488 227 A N 0.843 123.798 122.820 0.224 0.000 2.565 227 A HA 0.830 5.149 4.320 -0.001 0.000 0.298 227 A C -1.644 176.071 177.584 0.217 0.000 1.062 227 A CA -0.158 51.975 52.037 0.160 0.000 0.723 227 A CB 0.841 19.902 19.000 0.103 0.000 1.282 227 A HN 1.928 nan 8.150 nan 0.000 0.400 228 A N 0.746 123.727 122.820 0.267 0.000 2.549 228 A HA 0.948 5.267 4.320 -0.001 0.000 0.297 228 A C -0.413 177.458 177.584 0.478 0.000 1.061 228 A CA 0.091 52.364 52.037 0.392 0.000 0.690 228 A CB 1.583 20.938 19.000 0.593 0.000 1.287 228 A HN 2.181 nan 8.150 nan 0.000 0.402 229 T N 0.825 115.591 114.554 0.353 0.000 2.812 229 T HA 0.730 5.080 4.350 -0.001 0.000 0.282 229 T C -0.795 173.953 174.700 0.081 0.000 0.990 229 T CA -0.518 61.753 62.100 0.284 0.000 0.960 229 T CB 0.640 69.609 68.868 0.168 0.000 0.948 229 T HN 0.673 nan 8.240 nan 0.000 0.438 230 R N 2.651 123.105 120.500 -0.076 0.000 2.515 230 R HA 0.519 4.858 4.340 -0.001 0.000 0.291 230 R C 0.507 176.694 176.300 -0.188 0.000 1.046 230 R CA -0.327 55.573 56.100 -0.334 0.000 0.914 230 R CB 1.623 31.369 30.300 -0.923 0.000 1.191 230 R HN 1.162 nan 8.270 nan 0.000 0.435 231 G N 1.274 110.009 108.800 -0.108 0.000 2.246 231 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.273 231 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.273 231 G C 0.819 175.720 174.900 0.002 0.000 1.055 231 G CA 0.681 45.750 45.100 -0.052 0.000 0.851 231 G HN 1.212 nan 8.290 nan 0.000 0.500 232 G N -0.991 107.821 108.800 0.019 0.000 2.212 232 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.266 232 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.266 232 G C 0.418 175.365 174.900 0.079 0.000 0.978 232 G CA 1.465 46.591 45.100 0.044 0.000 0.632 232 G HN 1.934 nan 8.290 nan 0.000 0.537 233 K N 0.959 121.432 120.400 0.122 0.000 2.265 233 K HA 0.621 4.941 4.320 -0.001 0.000 0.267 233 K C 0.062 176.857 176.600 0.326 0.000 0.994 233 K CA 0.129 56.536 56.287 0.199 0.000 0.860 233 K CB 1.315 33.960 32.500 0.241 0.000 1.099 233 K HN 0.352 nan 8.250 nan 0.000 0.448 234 T N 1.845 116.532 114.554 0.221 0.000 2.779 234 T HA 0.443 4.792 4.350 -0.001 0.000 0.280 234 T C -0.788 173.966 174.700 0.091 0.000 0.987 234 T CA -0.720 61.515 62.100 0.225 0.000 0.966 234 T CB 1.015 69.975 68.868 0.154 0.000 0.933 234 T HN 0.270 nan 8.240 nan 0.000 0.442 235 V N 6.151 126.066 119.914 0.001 0.000 2.427 235 V HA 0.609 4.728 4.120 -0.001 0.000 0.286 235 V C 0.024 176.092 176.094 -0.044 0.000 1.034 235 V CA -0.860 61.339 62.300 -0.168 0.000 0.893 235 V CB 1.266 32.760 31.823 -0.547 0.000 0.982 235 V HN 0.965 nan 8.190 nan 0.000 0.452 236 I N 3.424 123.952 120.570 -0.070 0.000 2.582 236 I HA 0.896 5.065 4.170 -0.001 0.000 0.292 236 I C 0.129 176.103 176.117 -0.238 0.000 1.066 236 I CA 0.137 61.369 61.300 -0.113 0.000 1.053 236 I CB 1.892 39.857 38.000 -0.058 0.000 1.241 236 I HN 0.764 nan 8.210 nan 0.000 0.421 237 G N 3.739 112.164 108.800 -0.625 0.000 2.682 237 G HA2 0.669 4.628 3.960 -0.001 0.000 0.303 237 G HA3 0.669 4.628 3.960 -0.001 0.000 0.303 237 G C -1.617 172.624 174.900 -1.100 0.000 1.341 237 G CA -0.445 44.220 45.100 -0.725 0.000 0.784 237 G HN 0.487 nan 8.290 nan 0.000 0.497 238 T N -0.744 113.496 114.554 -0.524 0.000 2.923 238 T HA 0.591 4.940 4.350 -0.001 0.000 0.311 238 T C -1.473 173.337 174.700 0.184 0.000 1.183 238 T CA -0.356 61.629 62.100 -0.191 0.000 1.020 238 T CB 2.150 70.998 68.868 -0.034 0.000 1.165 238 T HN 0.585 nan 8.240 nan 0.000 0.482 239 V N 3.456 123.540 119.914 0.283 0.000 2.483 239 V HA 0.572 4.691 4.120 -0.001 0.000 0.297 239 V C -1.302 174.898 176.094 0.177 0.000 1.027 239 V CA -0.669 61.795 62.300 0.273 0.000 0.855 239 V CB 1.533 33.534 31.823 0.298 0.000 0.995 239 V HN 0.633 nan 8.190 nan 0.000 0.424 240 L N 4.582 125.890 121.223 0.143 0.000 2.322 240 L HA 0.813 5.152 4.340 -0.001 0.000 0.281 240 L C 0.622 177.549 176.870 0.095 0.000 1.014 240 L CA 0.366 55.269 54.840 0.105 0.000 0.815 240 L CB 1.337 43.445 42.059 0.082 0.000 1.247 240 L HN 0.970 nan 8.230 nan 0.000 0.421 241 A N 2.521 125.391 122.820 0.085 0.000 2.667 241 A HA -0.161 4.159 4.320 -0.001 0.000 0.298 241 A C 0.769 178.417 177.584 0.106 0.000 1.483 241 A CA 0.946 53.030 52.037 0.078 0.000 0.738 241 A CB -1.914 17.118 19.000 0.053 0.000 1.067 241 A HN 0.714 nan 8.150 nan 0.000 0.451 242 S N -0.922 114.864 115.700 0.144 0.000 2.632 242 S HA 0.638 5.107 4.470 -0.001 0.000 0.267 242 S C 1.739 176.449 174.600 0.184 0.000 1.193 242 S CA 0.783 59.063 58.200 0.134 0.000 1.003 242 S CB 0.589 63.860 63.200 0.119 0.000 1.073 242 S HN 1.656 nan 8.310 nan 0.000 0.553 243 T N -1.348 113.286 114.554 0.132 0.000 3.023 243 T HA 0.402 4.751 4.350 -0.001 0.000 0.253 243 T C 0.231 174.968 174.700 0.062 0.000 1.038 243 T CA 0.385 62.574 62.100 0.147 0.000 0.962 243 T CB -0.355 68.555 68.868 0.069 0.000 1.018 243 T HN 0.778 nan 8.240 nan 0.000 0.521 244 S N -0.928 114.655 115.700 -0.196 0.000 2.615 244 S HA 0.517 4.986 4.470 -0.001 0.000 0.268 244 S C 0.431 174.597 174.600 -0.724 0.000 1.146 244 S CA -0.946 56.828 58.200 -0.710 0.000 0.818 244 S CB 0.300 63.304 63.200 -0.326 0.000 1.111 244 S HN 0.005 nan 8.310 nan 0.000 0.465 245 I N 1.182 121.293 120.570 -0.765 0.000 2.179 245 I HA -0.034 4.136 4.170 -0.001 0.000 0.242 245 I C -0.940 175.073 176.117 -0.173 0.000 1.088 245 I CA 1.112 62.208 61.300 -0.341 0.000 1.357 245 I CB -1.053 36.828 38.000 -0.197 0.000 1.051 245 I HN 0.521 nan 8.210 nan 0.000 0.409 246 P HA -0.144 nan 4.420 nan 0.000 0.216 246 P C 1.411 178.660 177.300 -0.084 0.000 1.153 246 P CA 1.704 64.747 63.100 -0.094 0.000 0.848 246 P CB -0.036 31.615 31.700 -0.082 0.000 0.787 247 A N 0.616 123.377 122.820 -0.099 0.000 1.969 247 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 247 A C 2.378 179.931 177.584 -0.051 0.000 1.169 247 A CA 1.431 53.428 52.037 -0.067 0.000 0.635 247 A CB -1.105 17.863 19.000 -0.054 0.000 0.810 247 A HN 0.126 nan 8.150 nan 0.000 0.445 248 R N 0.358 120.833 120.500 -0.042 0.000 2.073 248 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 248 R C 1.538 177.814 176.300 -0.040 0.000 1.134 248 R CA 1.884 57.987 56.100 0.005 0.000 0.952 248 R CB -0.622 29.718 30.300 0.068 0.000 0.850 248 R HN 0.600 nan 8.270 nan 0.000 0.433 249 E N 0.641 120.810 120.200 -0.051 0.000 2.150 249 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 249 E C 2.069 178.591 176.600 -0.129 0.000 0.985 249 E CA 1.231 57.583 56.400 -0.079 0.000 0.814 249 E CB -0.034 29.642 29.700 -0.040 0.000 0.752 249 E HN 0.346 nan 8.360 nan 0.000 0.466 250 S N 0.673 116.312 115.700 -0.101 0.000 2.355 250 S HA -0.148 4.321 4.470 -0.001 0.000 0.222 250 S C 1.498 176.003 174.600 -0.158 0.000 1.031 250 S CA 1.207 59.345 58.200 -0.104 0.000 0.993 250 S CB -0.157 63.001 63.200 -0.070 0.000 0.859 250 S HN 0.163 nan 8.310 nan 0.000 0.453 251 D N 1.541 121.850 120.400 -0.151 0.000 2.116 251 D HA -0.083 4.556 4.640 -0.001 0.000 0.193 251 D C 2.134 178.224 176.300 -0.351 0.000 0.998 251 D CA 1.433 55.323 54.000 -0.183 0.000 0.836 251 D CB -0.629 40.113 40.800 -0.096 0.000 0.951 251 D HN 0.442 nan 8.370 nan 0.000 0.449 252 A N 0.103 122.635 122.820 -0.481 0.000 1.902 252 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 252 A C 2.393 179.440 177.584 -0.895 0.000 1.181 252 A CA 2.222 53.616 52.037 -1.071 0.000 0.623 252 A CB -0.942 17.411 19.000 -1.078 0.000 0.818 252 A HN 0.232 nan 8.150 nan 0.000 0.443 253 T N -0.114 114.117 114.554 -0.538 0.000 2.746 253 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 253 T C 1.949 176.510 174.700 -0.230 0.000 1.039 253 T CA 1.659 63.527 62.100 -0.386 0.000 1.142 253 T CB -0.181 68.613 68.868 -0.124 0.000 0.866 253 T HN 0.502 nan 8.240 nan 0.000 0.444 254 K N 0.492 120.761 120.400 -0.217 0.000 2.057 254 K HA 0.031 4.350 4.320 -0.001 0.000 0.207 254 K C 2.243 178.727 176.600 -0.193 0.000 1.049 254 K CA 1.102 57.296 56.287 -0.154 0.000 0.931 254 K CB -0.288 32.112 32.500 -0.166 0.000 0.714 254 K HN 0.357 nan 8.250 nan 0.000 0.440 255 I N 0.727 121.081 120.570 -0.359 0.000 2.252 255 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 255 I C 2.467 178.479 176.117 -0.175 0.000 1.102 255 I CA 1.155 62.223 61.300 -0.385 0.000 1.385 255 I CB -0.168 37.520 38.000 -0.519 0.000 1.064 255 I HN 0.205 nan 8.210 nan 0.000 0.414 256 M N 0.146 119.589 119.600 -0.262 0.000 2.132 256 M HA -0.194 4.285 4.480 -0.001 0.000 0.263 256 M C 1.924 178.248 176.300 0.040 0.000 1.065 256 M CA 1.905 57.091 55.300 -0.190 0.000 1.122 256 M CB -0.598 31.804 32.600 -0.331 0.000 1.365 256 M HN 0.283 nan 8.290 nan 0.000 0.411 257 N N -0.720 118.075 118.700 0.158 0.000 2.223 257 N HA -0.212 4.527 4.740 -0.001 0.000 0.185 257 N C 1.666 177.301 175.510 0.208 0.000 1.016 257 N CA 0.979 54.192 53.050 0.272 0.000 0.863 257 N CB -0.060 38.553 38.487 0.210 0.000 0.983 257 N HN 0.285 nan 8.380 nan 0.000 0.429 258 Y N 1.250 121.553 120.300 0.004 0.000 2.184 258 Y HA 0.014 4.564 4.550 -0.001 0.000 0.290 258 Y C 2.332 178.234 175.900 0.003 0.000 1.129 258 Y CA 1.536 59.637 58.100 0.001 0.000 1.144 258 Y CB -0.726 37.709 38.460 -0.041 0.000 0.995 258 Y HN -0.091 nan 8.280 nan 0.000 0.513 259 G N -0.637 108.098 108.800 -0.109 0.000 2.422 259 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 259 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 259 G C 1.385 176.153 174.900 -0.219 0.000 1.146 259 G CA 0.835 45.779 45.100 -0.259 0.000 0.769 259 G HN 0.405 nan 8.290 nan 0.000 0.547 260 F N 1.384 121.322 119.950 -0.019 0.000 2.407 260 F HA 0.241 4.767 4.527 -0.001 0.000 0.299 260 F C 2.712 178.491 175.800 -0.035 0.000 1.097 260 F CA 0.343 58.342 58.000 -0.003 0.000 1.422 260 F CB -0.048 38.982 39.000 0.050 0.000 1.067 260 F HN 0.242 nan 8.300 nan 0.000 0.539 261 A N -0.785 122.097 122.820 0.104 0.000 2.267 261 A HA 0.217 4.536 4.320 -0.001 0.000 0.213 261 A C 1.257 178.808 177.584 -0.056 0.000 1.192 261 A CA -0.107 51.951 52.037 0.034 0.000 0.851 261 A CB -0.389 18.638 19.000 0.045 0.000 0.881 261 A HN 0.155 nan 8.150 nan 0.000 0.494 262 L N 0.000 121.129 121.223 -0.157 0.000 2.949 262 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 262 L CA 0.000 54.720 54.840 -0.199 0.000 0.813 262 L CB 0.000 41.864 42.059 -0.325 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502