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 1ee1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGTQQDEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLKEPTAD LLDEKPQQSD ETELGISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 2 M N 3.942 123.542 119.600 -0.001 0.000 2.132 2 M HA 0.040 4.520 4.480 -0.001 0.000 0.263 2 M C 2.029 178.318 176.300 -0.019 0.000 1.065 2 M CA 2.401 57.709 55.300 0.014 0.000 1.122 2 M CB -0.697 31.939 32.600 0.061 0.000 1.365 2 M HN 0.867 nan 8.290 nan 0.000 0.411 3 Q N -0.172 119.591 119.800 -0.060 0.000 2.030 3 Q HA -0.285 4.054 4.340 -0.001 0.000 0.204 3 Q C 2.043 177.887 176.000 -0.259 0.000 0.986 3 Q CA 2.341 57.956 55.803 -0.313 0.000 0.843 3 Q CB -0.418 28.005 28.738 -0.526 0.000 0.904 3 Q HN 0.735 nan 8.270 nan 0.000 0.420 4 E N 0.287 120.385 120.200 -0.171 0.000 2.085 4 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 4 E C 1.991 178.530 176.600 -0.101 0.000 0.994 4 E CA 1.483 57.807 56.400 -0.127 0.000 0.801 4 E CB -0.101 29.547 29.700 -0.088 0.000 0.743 4 E HN 0.303 nan 8.360 nan 0.000 0.453 5 K N 0.474 120.825 120.400 -0.081 0.000 2.062 5 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 5 K C 2.213 178.757 176.600 -0.094 0.000 1.051 5 K CA 1.329 57.580 56.287 -0.059 0.000 0.941 5 K CB -0.136 32.353 32.500 -0.018 0.000 0.719 5 K HN 0.182 nan 8.250 nan 0.000 0.440 6 I N 0.995 121.468 120.570 -0.161 0.000 2.286 6 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 6 I C 2.465 178.480 176.117 -0.170 0.000 1.115 6 I CA 1.219 62.347 61.300 -0.286 0.000 1.392 6 I CB -0.136 37.602 38.000 -0.438 0.000 1.065 6 I HN 0.290 nan 8.210 nan 0.000 0.418 7 M N 0.279 119.792 119.600 -0.145 0.000 2.086 7 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 7 M C 2.495 178.729 176.300 -0.110 0.000 1.067 7 M CA 1.924 57.156 55.300 -0.114 0.000 1.116 7 M CB -0.498 32.027 32.600 -0.126 0.000 1.348 7 M HN 0.251 nan 8.290 nan 0.000 0.407 8 R N 0.672 121.104 120.500 -0.114 0.000 2.075 8 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 8 R C 1.541 177.686 176.300 -0.259 0.000 1.126 8 R CA 1.704 57.726 56.100 -0.129 0.000 0.963 8 R CB -0.715 29.536 30.300 -0.081 0.000 0.858 8 R HN 0.416 nan 8.270 nan 0.000 0.435 9 E N 1.015 121.092 120.200 -0.204 0.000 2.150 9 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 9 E C 1.805 178.190 176.600 -0.359 0.000 0.985 9 E CA 1.004 57.259 56.400 -0.241 0.000 0.814 9 E CB 0.003 29.692 29.700 -0.018 0.000 0.752 9 E HN 0.411 nan 8.360 nan 0.000 0.466 10 L N -0.330 120.767 121.223 -0.209 0.000 2.592 10 L HA 0.114 4.454 4.340 -0.001 0.000 0.227 10 L C -0.288 176.567 176.870 -0.025 0.000 1.127 10 L CA 0.073 54.871 54.840 -0.071 0.000 0.884 10 L CB -0.369 41.717 42.059 0.046 0.000 1.065 10 L HN 0.239 nan 8.230 nan 0.000 0.457 11 H N -2.254 116.819 119.070 0.004 0.000 2.839 11 H HA -0.114 4.442 4.556 -0.001 0.000 0.298 11 H C -0.149 175.169 175.328 -0.017 0.000 1.224 11 H CA -0.042 55.997 56.048 -0.016 0.000 1.144 11 H CB -2.105 27.638 29.762 -0.033 0.000 1.372 11 H HN 0.050 nan 8.280 nan 0.000 0.408 12 V N 0.706 120.648 119.914 0.047 0.000 2.583 12 V HA 0.153 4.273 4.120 -0.001 0.000 0.287 12 V C 0.879 176.978 176.094 0.009 0.000 1.051 12 V CA -0.193 62.124 62.300 0.029 0.000 1.010 12 V CB 1.616 33.446 31.823 0.011 0.000 0.988 12 V HN 0.237 nan 8.190 nan 0.000 0.478 13 K N 6.264 126.667 120.400 0.005 0.000 2.206 13 K HA 0.372 4.692 4.320 -0.001 0.000 0.264 13 K C -1.723 174.867 176.600 -0.016 0.000 0.967 13 K CA -1.674 54.608 56.287 -0.007 0.000 0.844 13 K CB 2.041 34.537 32.500 -0.007 0.000 1.099 13 K HN 0.380 nan 8.250 nan 0.000 0.441 14 P HA -0.097 nan 4.420 nan 0.000 0.221 14 P C 0.064 177.349 177.300 -0.025 0.000 1.150 14 P CA 0.784 63.866 63.100 -0.030 0.000 0.800 14 P CB 0.496 32.173 31.700 -0.038 0.000 0.787 15 S N -0.109 115.578 115.700 -0.022 0.000 2.614 15 S HA 0.623 5.093 4.470 -0.001 0.000 0.288 15 S C -0.403 174.185 174.600 -0.020 0.000 1.137 15 S CA -0.861 57.327 58.200 -0.022 0.000 0.992 15 S CB 0.258 63.445 63.200 -0.021 0.000 1.026 15 S HN 0.029 nan 8.310 nan 0.000 0.486 16 I N 1.116 121.672 120.570 -0.023 0.000 2.846 16 I HA 0.694 4.863 4.170 -0.001 0.000 0.307 16 I C -1.012 175.091 176.117 -0.023 0.000 1.053 16 I CA -0.844 60.443 61.300 -0.023 0.000 1.050 16 I CB 1.968 39.953 38.000 -0.026 0.000 1.239 16 I HN 0.434 nan 8.210 nan 0.000 0.439 17 D N 4.652 125.039 120.400 -0.021 0.000 2.427 17 D HA 0.382 5.022 4.640 -0.001 0.000 0.226 17 D C -2.009 174.278 176.300 -0.021 0.000 1.076 17 D CA -2.231 51.757 54.000 -0.019 0.000 0.849 17 D CB 1.967 42.758 40.800 -0.015 0.000 1.052 17 D HN 0.284 nan 8.370 nan 0.000 0.515 18 P HA -0.197 nan 4.420 nan 0.000 0.216 18 P C 1.307 178.595 177.300 -0.020 0.000 1.157 18 P CA 1.221 64.303 63.100 -0.029 0.000 0.880 18 P CB 0.403 32.081 31.700 -0.035 0.000 0.791 19 K N -0.518 119.873 120.400 -0.015 0.000 2.057 19 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 19 K C 2.211 178.806 176.600 -0.008 0.000 1.049 19 K CA 1.493 57.775 56.287 -0.009 0.000 0.931 19 K CB -0.947 31.549 32.500 -0.007 0.000 0.714 19 K HN 0.121 nan 8.250 nan 0.000 0.440 20 Q N 1.188 120.983 119.800 -0.010 0.000 2.119 20 Q HA -0.114 4.226 4.340 -0.001 0.000 0.201 20 Q C 1.757 177.751 176.000 -0.009 0.000 0.972 20 Q CA 1.426 57.224 55.803 -0.008 0.000 0.847 20 Q CB 0.035 28.768 28.738 -0.009 0.000 0.903 20 Q HN 0.164 nan 8.270 nan 0.000 0.433 21 E N -0.010 120.181 120.200 -0.014 0.000 2.077 21 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 21 E C 2.045 178.637 176.600 -0.013 0.000 0.989 21 E CA 1.132 57.521 56.400 -0.017 0.000 0.800 21 E CB -0.232 29.454 29.700 -0.024 0.000 0.746 21 E HN 0.476 nan 8.360 nan 0.000 0.452 22 I N 0.982 121.544 120.570 -0.012 0.000 2.202 22 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 22 I C 2.646 178.760 176.117 -0.004 0.000 1.091 22 I CA 1.175 62.469 61.300 -0.010 0.000 1.368 22 I CB -0.204 37.792 38.000 -0.007 0.000 1.058 22 I HN 0.116 nan 8.210 nan 0.000 0.410 23 E N 0.983 121.183 120.200 -0.001 0.000 2.058 23 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 23 E C 1.675 178.284 176.600 0.016 0.000 0.997 23 E CA 1.760 58.163 56.400 0.005 0.000 0.801 23 E CB 0.053 29.755 29.700 0.004 0.000 0.746 23 E HN 0.395 nan 8.360 nan 0.000 0.450 24 D N 0.024 120.433 120.400 0.015 0.000 2.097 24 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 24 D C 2.106 178.445 176.300 0.064 0.000 0.989 24 D CA 1.118 55.135 54.000 0.027 0.000 0.827 24 D CB -0.153 40.649 40.800 0.002 0.000 0.966 24 D HN 0.198 nan 8.370 nan 0.000 0.456 25 R N 0.078 120.607 120.500 0.048 0.000 2.115 25 R HA 0.017 4.357 4.340 -0.001 0.000 0.226 25 R C 2.351 178.698 176.300 0.078 0.000 1.100 25 R CA 0.325 56.479 56.100 0.091 0.000 0.980 25 R CB -0.151 30.168 30.300 0.032 0.000 0.875 25 R HN 0.063 nan 8.270 nan 0.000 0.445 26 V N 1.697 121.623 119.914 0.019 0.000 2.379 26 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 26 V C 1.632 177.732 176.094 0.011 0.000 1.044 26 V CA 1.576 63.865 62.300 -0.018 0.000 1.036 26 V CB -0.423 31.386 31.823 -0.024 0.000 0.664 26 V HN 0.310 nan 8.190 nan 0.000 0.453 27 N N -0.058 118.670 118.700 0.047 0.000 2.166 27 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 27 N C 1.653 177.228 175.510 0.109 0.000 1.019 27 N CA 1.409 54.496 53.050 0.062 0.000 0.856 27 N CB -0.461 38.063 38.487 0.061 0.000 0.993 27 N HN 0.536 nan 8.380 nan 0.000 0.426 28 F N 1.836 121.787 119.950 0.001 0.000 2.102 28 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 28 F C 1.978 177.818 175.800 0.065 0.000 1.105 28 F CA 1.063 59.076 58.000 0.022 0.000 1.239 28 F CB -0.652 38.335 39.000 -0.022 0.000 0.991 28 F HN -0.072 nan 8.300 nan 0.000 0.474 29 L N 0.229 121.238 121.223 -0.357 0.000 2.042 29 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 29 L C 2.541 179.403 176.870 -0.013 0.000 1.076 29 L CA 1.842 56.455 54.840 -0.377 0.000 0.749 29 L CB -0.751 41.092 42.059 -0.360 0.000 0.893 29 L HN 0.130 nan 8.230 nan 0.000 0.432 30 K N -0.735 119.669 120.400 0.007 0.000 2.025 30 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 30 K C 2.252 178.862 176.600 0.017 0.000 1.049 30 K CA 0.996 57.304 56.287 0.036 0.000 0.933 30 K CB -0.106 32.407 32.500 0.022 0.000 0.714 30 K HN 0.230 nan 8.250 nan 0.000 0.438 31 Q N -0.043 119.768 119.800 0.019 0.000 2.084 31 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 31 Q C 2.035 178.032 176.000 -0.004 0.000 0.978 31 Q CA 1.562 57.379 55.803 0.024 0.000 0.844 31 Q CB -0.438 28.349 28.738 0.080 0.000 0.898 31 Q HN 0.413 nan 8.270 nan 0.000 0.426 32 Y N 0.695 120.920 120.300 -0.124 0.000 2.145 32 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 32 Y C 2.382 178.237 175.900 -0.075 0.000 1.145 32 Y CA 1.138 59.165 58.100 -0.122 0.000 1.148 32 Y CB -0.138 38.137 38.460 -0.307 0.000 0.981 32 Y HN -0.144 nan 8.280 nan 0.000 0.507 33 V N 0.427 120.382 119.914 0.068 0.000 2.287 33 V HA -0.367 3.752 4.120 -0.001 0.000 0.248 33 V C 2.170 178.204 176.094 -0.101 0.000 1.053 33 V CA 2.406 64.676 62.300 -0.049 0.000 1.027 33 V CB -0.454 31.296 31.823 -0.121 0.000 0.646 33 V HN 0.390 nan 8.190 nan 0.000 0.447 34 K N -0.514 119.838 120.400 -0.081 0.000 2.026 34 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 34 K C 2.368 178.906 176.600 -0.104 0.000 1.048 34 K CA 1.187 57.425 56.287 -0.081 0.000 0.929 34 K CB -0.265 32.203 32.500 -0.054 0.000 0.713 34 K HN 0.150 nan 8.250 nan 0.000 0.439 35 K N 0.741 121.054 120.400 -0.145 0.000 2.057 35 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 35 K C 2.112 178.598 176.600 -0.190 0.000 1.049 35 K CA 2.054 58.235 56.287 -0.178 0.000 0.931 35 K CB -0.269 32.076 32.500 -0.258 0.000 0.714 35 K HN 0.370 nan 8.250 nan 0.000 0.440 36 T N -3.698 110.719 114.554 -0.228 0.000 3.067 36 T HA 0.123 4.472 4.350 -0.001 0.000 0.257 36 T C 1.289 175.928 174.700 -0.101 0.000 1.105 36 T CA 0.910 62.910 62.100 -0.165 0.000 1.104 36 T CB 0.066 68.840 68.868 -0.157 0.000 0.925 36 T HN 0.308 nan 8.240 nan 0.000 0.498 37 G N 1.551 110.291 108.800 -0.101 0.000 2.153 37 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.252 37 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.252 37 G C 0.327 175.174 174.900 -0.088 0.000 0.994 37 G CA 0.089 45.139 45.100 -0.083 0.000 0.698 37 G HN 1.171 nan 8.290 nan 0.000 0.521 38 A N -0.608 122.149 122.820 -0.105 0.000 2.386 38 A HA 0.667 4.987 4.320 -0.001 0.000 0.246 38 A C 1.251 178.732 177.584 -0.172 0.000 1.089 38 A CA 0.898 52.861 52.037 -0.123 0.000 0.790 38 A CB 0.332 19.254 19.000 -0.130 0.000 1.042 38 A HN 0.380 nan 8.150 nan 0.000 0.497 39 K N 0.089 120.384 120.400 -0.176 0.000 2.404 39 K HA 0.323 4.643 4.320 -0.001 0.000 0.194 39 K C 0.811 177.252 176.600 -0.266 0.000 1.023 39 K CA 0.669 56.849 56.287 -0.178 0.000 1.094 39 K CB 0.184 32.611 32.500 -0.121 0.000 0.841 39 K HN 1.032 nan 8.250 nan 0.000 0.523 40 G N 0.218 108.754 108.800 -0.440 0.000 2.347 40 G HA2 0.089 4.049 3.960 -0.001 0.000 0.224 40 G HA3 0.089 4.049 3.960 -0.001 0.000 0.224 40 G C -1.643 172.757 174.900 -0.833 0.000 1.318 40 G CA -1.059 43.627 45.100 -0.690 0.000 1.016 40 G HN 0.040 nan 8.290 nan 0.000 0.469 41 F N -1.041 118.921 119.950 0.020 0.000 2.629 41 F HA 0.802 5.329 4.527 -0.001 0.000 0.316 41 F C -0.044 175.831 175.800 0.124 0.000 1.081 41 F CA -1.052 56.970 58.000 0.036 0.000 0.954 41 F CB 2.463 41.450 39.000 -0.021 0.000 1.337 41 F HN 0.552 nan 8.300 nan 0.000 0.474 42 V N 3.084 123.149 119.914 0.253 0.000 2.760 42 V HA 0.854 4.974 4.120 -0.001 0.000 0.309 42 V C -2.135 174.036 176.094 0.128 0.000 1.077 42 V CA -0.576 61.771 62.300 0.078 0.000 0.910 42 V CB 1.975 33.722 31.823 -0.126 0.000 1.008 42 V HN 0.692 nan 8.190 nan 0.000 0.424 43 L N 5.763 127.080 121.223 0.156 0.000 2.493 43 L HA 0.903 5.242 4.340 -0.001 0.000 0.265 43 L C 0.120 177.032 176.870 0.070 0.000 0.954 43 L CA 0.424 55.343 54.840 0.132 0.000 0.844 43 L CB 2.019 44.221 42.059 0.238 0.000 1.302 43 L HN 0.845 nan 8.230 nan 0.000 0.405 44 G N 5.261 114.086 108.800 0.042 0.000 2.378 44 G HA2 0.464 4.424 3.960 -0.001 0.000 0.255 44 G HA3 0.464 4.424 3.960 -0.001 0.000 0.255 44 G C -0.474 174.466 174.900 0.067 0.000 1.270 44 G CA -0.331 44.797 45.100 0.046 0.000 0.876 44 G HN 0.451 nan 8.290 nan 0.000 0.521 45 I N 3.103 123.714 120.570 0.069 0.000 2.328 45 I HA 0.127 4.297 4.170 -0.001 0.000 0.287 45 I C 1.330 177.492 176.117 0.075 0.000 1.012 45 I CA -0.487 60.861 61.300 0.081 0.000 1.195 45 I CB 1.129 39.177 38.000 0.080 0.000 1.350 45 I HN 0.607 nan 8.210 nan 0.000 0.464 46 S N 3.385 119.129 115.700 0.074 0.000 2.486 46 S HA 0.171 4.641 4.470 -0.001 0.000 0.220 46 S C 1.377 176.016 174.600 0.065 0.000 1.011 46 S CA 0.485 58.726 58.200 0.068 0.000 0.921 46 S CB 0.522 63.761 63.200 0.065 0.000 0.785 46 S HN 0.978 nan 8.310 nan 0.000 0.517 47 G N 0.333 109.174 108.800 0.069 0.000 2.179 47 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.220 47 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.220 47 G C 0.340 175.272 174.900 0.052 0.000 0.990 47 G CA -0.243 44.893 45.100 0.060 0.000 0.646 47 G HN 1.042 nan 8.290 nan 0.000 0.517 48 G N -0.899 107.936 108.800 0.059 0.000 2.477 48 G HA2 0.528 4.488 3.960 -0.001 0.000 0.304 48 G HA3 0.528 4.488 3.960 -0.001 0.000 0.304 48 G C 0.737 175.668 174.900 0.052 0.000 1.175 48 G CA 0.739 45.870 45.100 0.052 0.000 0.907 48 G HN 0.434 nan 8.290 nan 0.000 0.509 49 Q N -0.419 119.402 119.800 0.035 0.000 2.077 49 Q HA -0.196 4.144 4.340 -0.001 0.000 0.206 49 Q C 1.485 177.500 176.000 0.026 0.000 0.989 49 Q CA 2.283 58.103 55.803 0.028 0.000 0.853 49 Q CB -0.078 28.655 28.738 -0.008 0.000 0.907 49 Q HN 0.637 nan 8.270 nan 0.000 0.418 50 D N 0.121 120.540 120.400 0.032 0.000 2.097 50 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 50 D C 2.148 178.484 176.300 0.060 0.000 0.984 50 D CA 1.773 55.804 54.000 0.052 0.000 0.826 50 D CB -0.350 40.534 40.800 0.140 0.000 0.973 50 D HN 0.410 nan 8.370 nan 0.000 0.460 51 S N -0.139 115.603 115.700 0.070 0.000 2.428 51 S HA -0.071 4.399 4.470 -0.001 0.000 0.230 51 S C 2.007 176.664 174.600 0.094 0.000 1.014 51 S CA 1.010 59.253 58.200 0.072 0.000 0.957 51 S CB -0.487 62.760 63.200 0.078 0.000 0.784 51 S HN 0.097 nan 8.310 nan 0.000 0.499 52 T N 2.907 117.528 114.554 0.111 0.000 2.737 52 T HA 0.045 4.394 4.350 -0.001 0.000 0.265 52 T C 1.665 176.477 174.700 0.187 0.000 1.038 52 T CA 1.350 63.556 62.100 0.177 0.000 1.144 52 T CB -0.532 68.443 68.868 0.177 0.000 0.866 52 T HN 0.301 nan 8.240 nan 0.000 0.434 53 L N 1.600 122.895 121.223 0.120 0.000 2.005 53 L HA 0.139 4.478 4.340 -0.001 0.000 0.207 53 L C 2.624 179.503 176.870 0.015 0.000 1.072 53 L CA 2.012 56.904 54.840 0.086 0.000 0.744 53 L CB -1.234 40.840 42.059 0.025 0.000 0.895 53 L HN 0.214 nan 8.230 nan 0.000 0.433 54 A N -0.461 122.352 122.820 -0.013 0.000 1.908 54 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 54 A C 2.341 179.827 177.584 -0.164 0.000 1.181 54 A CA 1.640 53.623 52.037 -0.090 0.000 0.627 54 A CB -1.645 17.310 19.000 -0.074 0.000 0.818 54 A HN 0.557 nan 8.150 nan 0.000 0.445 55 G N -0.464 108.299 108.800 -0.062 0.000 2.446 55 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 55 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 55 G C 1.712 176.513 174.900 -0.165 0.000 1.168 55 G CA 1.341 46.412 45.100 -0.049 0.000 0.771 55 G HN 0.517 nan 8.290 nan 0.000 0.551 56 R N 0.391 120.839 120.500 -0.087 0.000 2.096 56 R HA 0.116 4.455 4.340 -0.001 0.000 0.235 56 R C 2.565 178.752 176.300 -0.188 0.000 1.127 56 R CA 1.008 57.010 56.100 -0.162 0.000 0.968 56 R CB -0.719 29.504 30.300 -0.128 0.000 0.861 56 R HN 0.425 nan 8.270 nan 0.000 0.440 57 L N -0.471 120.642 121.223 -0.184 0.000 2.046 57 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 57 L C 2.442 179.127 176.870 -0.309 0.000 1.077 57 L CA 1.368 56.089 54.840 -0.199 0.000 0.747 57 L CB -0.662 41.295 42.059 -0.169 0.000 0.896 57 L HN 0.311 nan 8.230 nan 0.000 0.432 58 A N -0.476 122.034 122.820 -0.517 0.000 1.933 58 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 58 A C 2.205 179.491 177.584 -0.497 0.000 1.175 58 A CA 1.768 53.361 52.037 -0.739 0.000 0.628 58 A CB -0.456 17.744 19.000 -1.332 0.000 0.814 58 A HN 0.382 nan 8.150 nan 0.000 0.444 59 Q N -0.010 119.530 119.800 -0.433 0.000 2.079 59 Q HA -0.013 4.326 4.340 -0.001 0.000 0.200 59 Q C 1.815 177.772 176.000 -0.072 0.000 0.974 59 Q CA 1.554 57.295 55.803 -0.103 0.000 0.840 59 Q CB -0.502 28.242 28.738 0.009 0.000 0.898 59 Q HN 0.650 nan 8.270 nan 0.000 0.430 60 L N -0.383 120.773 121.223 -0.111 0.000 2.093 60 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 60 L C 2.340 179.183 176.870 -0.045 0.000 1.085 60 L CA 0.956 55.754 54.840 -0.070 0.000 0.755 60 L CB -0.688 41.327 42.059 -0.074 0.000 0.904 60 L HN 0.285 nan 8.230 nan 0.000 0.435 61 A N -0.453 122.332 122.820 -0.057 0.000 1.873 61 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 61 A C 2.373 179.982 177.584 0.042 0.000 1.186 61 A CA 1.638 53.674 52.037 -0.003 0.000 0.616 61 A CB -0.845 18.157 19.000 0.004 0.000 0.823 61 A HN 0.153 nan 8.150 nan 0.000 0.442 62 V N 0.196 120.149 119.914 0.065 0.000 2.343 62 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 62 V C 2.458 178.566 176.094 0.024 0.000 1.051 62 V CA 2.448 64.784 62.300 0.060 0.000 1.036 62 V CB -0.671 31.216 31.823 0.107 0.000 0.654 62 V HN 0.670 nan 8.190 nan 0.000 0.451 63 E N -0.711 119.498 120.200 0.016 0.000 2.106 63 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 63 E C 2.386 178.986 176.600 0.001 0.000 0.984 63 E CA 1.346 57.750 56.400 0.006 0.000 0.806 63 E CB -0.240 29.460 29.700 -0.001 0.000 0.750 63 E HN 0.505 nan 8.360 nan 0.000 0.458 64 S N 0.577 116.276 115.700 -0.001 0.000 2.368 64 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 64 S C 1.983 176.582 174.600 -0.002 0.000 1.030 64 S CA 0.759 58.958 58.200 -0.002 0.000 0.999 64 S CB -0.154 63.044 63.200 -0.002 0.000 0.844 64 S HN 0.167 nan 8.310 nan 0.000 0.459 65 I N 1.089 121.659 120.570 -0.001 0.000 2.179 65 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 65 I C 2.819 178.928 176.117 -0.013 0.000 1.088 65 I CA 1.272 62.566 61.300 -0.009 0.000 1.357 65 I CB -0.326 37.663 38.000 -0.018 0.000 1.051 65 I HN 0.257 nan 8.210 nan 0.000 0.409 66 R N 0.406 120.900 120.500 -0.011 0.000 2.081 66 R HA -0.222 4.118 4.340 -0.001 0.000 0.235 66 R C 2.199 178.494 176.300 -0.008 0.000 1.131 66 R CA 1.562 57.656 56.100 -0.011 0.000 0.960 66 R CB -0.439 29.857 30.300 -0.007 0.000 0.856 66 R HN 0.458 nan 8.270 nan 0.000 0.436 67 E N 1.394 121.590 120.200 -0.006 0.000 2.118 67 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 67 E C 1.129 177.725 176.600 -0.006 0.000 0.992 67 E CA 1.320 57.717 56.400 -0.005 0.000 0.804 67 E CB 0.132 29.830 29.700 -0.003 0.000 0.741 67 E HN 0.409 nan 8.360 nan 0.000 0.458 68 E N -1.318 118.878 120.200 -0.007 0.000 2.511 68 E HA 0.034 4.383 4.350 -0.001 0.000 0.196 68 E C 0.940 177.534 176.600 -0.010 0.000 1.066 68 E CA 0.355 56.750 56.400 -0.008 0.000 0.871 68 E CB 0.447 30.142 29.700 -0.008 0.000 0.863 68 E HN 0.487 nan 8.360 nan 0.000 0.520 69 G N 0.770 109.564 108.800 -0.011 0.000 2.184 69 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.206 69 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.206 69 G C 0.470 175.360 174.900 -0.017 0.000 0.995 69 G CA -0.365 44.727 45.100 -0.013 0.000 0.651 69 G HN 0.475 nan 8.290 nan 0.000 0.511 70 G N -0.609 108.179 108.800 -0.020 0.000 2.543 70 G HA2 0.520 4.480 3.960 -0.001 0.000 0.290 70 G HA3 0.520 4.480 3.960 -0.001 0.000 0.290 70 G C -0.842 174.040 174.900 -0.031 0.000 1.310 70 G CA 0.359 45.442 45.100 -0.028 0.000 1.025 70 G HN 0.371 nan 8.290 nan 0.000 0.502 71 D N -1.155 119.219 120.400 -0.043 0.000 2.549 71 D HA 0.609 5.249 4.640 -0.001 0.000 0.251 71 D C -0.326 175.932 176.300 -0.070 0.000 1.153 71 D CA -0.031 53.941 54.000 -0.046 0.000 0.861 71 D CB 1.420 42.194 40.800 -0.043 0.000 1.207 71 D HN 0.618 nan 8.370 nan 0.000 0.543 72 A N 3.353 126.132 122.820 -0.068 0.000 2.594 72 A HA 0.658 4.977 4.320 -0.001 0.000 0.296 72 A C -1.510 176.035 177.584 -0.066 0.000 1.061 72 A CA -0.894 51.080 52.037 -0.105 0.000 0.689 72 A CB 1.576 20.501 19.000 -0.125 0.000 1.280 72 A HN 0.548 nan 8.150 nan 0.000 0.406 73 Q N 0.253 120.006 119.800 -0.078 0.000 2.495 73 Q HA 0.843 5.183 4.340 -0.001 0.000 0.287 73 Q C -1.851 174.188 176.000 0.065 0.000 1.078 73 Q CA -0.785 55.008 55.803 -0.017 0.000 0.793 73 Q CB 2.243 30.946 28.738 -0.058 0.000 1.459 73 Q HN 1.048 nan 8.270 nan 0.000 0.422 74 F N 1.989 121.888 119.950 -0.084 0.000 2.536 74 F HA 0.580 5.107 4.527 -0.001 0.000 0.322 74 F C -1.815 173.902 175.800 -0.139 0.000 1.144 74 F CA -1.450 56.517 58.000 -0.056 0.000 0.924 74 F CB 1.253 40.266 39.000 0.022 0.000 1.181 74 F HN 0.590 nan 8.300 nan 0.000 0.438 75 I N 6.332 126.515 120.570 -0.645 0.000 2.328 75 I HA 0.521 4.691 4.170 -0.001 0.000 0.287 75 I C -0.100 175.424 176.117 -0.988 0.000 1.012 75 I CA -0.824 59.959 61.300 -0.861 0.000 1.195 75 I CB 1.354 38.820 38.000 -0.889 0.000 1.350 75 I HN 0.769 nan 8.210 nan 0.000 0.464 76 A N 7.026 129.257 122.820 -0.982 0.000 2.301 76 A HA 0.742 5.062 4.320 -0.001 0.000 0.298 76 A C -0.387 177.049 177.584 -0.247 0.000 1.185 76 A CA -0.386 51.298 52.037 -0.588 0.000 0.830 76 A CB 0.790 19.529 19.000 -0.434 0.000 1.112 76 A HN 0.484 nan 8.150 nan 0.000 0.508 77 V N 3.462 123.319 119.914 -0.095 0.000 2.540 77 V HA 0.465 4.584 4.120 -0.001 0.000 0.302 77 V C -0.151 175.987 176.094 0.074 0.000 1.035 77 V CA -1.053 61.269 62.300 0.036 0.000 0.873 77 V CB 1.569 33.428 31.823 0.060 0.000 0.992 77 V HN 0.887 nan 8.190 nan 0.000 0.428 78 R N 3.984 124.549 120.500 0.108 0.000 2.265 78 R HA 0.540 4.880 4.340 -0.001 0.000 0.314 78 R C -0.713 175.667 176.300 0.133 0.000 1.053 78 R CA -0.301 55.860 56.100 0.100 0.000 0.931 78 R CB 1.156 31.509 30.300 0.087 0.000 1.024 78 R HN 0.665 nan 8.270 nan 0.000 0.457 79 L N 5.438 126.736 121.223 0.126 0.000 2.784 79 L HA 0.284 4.623 4.340 -0.001 0.000 0.241 79 L C -1.954 175.000 176.870 0.139 0.000 1.352 79 L CA -1.527 53.410 54.840 0.162 0.000 0.911 79 L CB 1.212 43.360 42.059 0.148 0.000 1.227 79 L HN 0.246 nan 8.230 nan 0.000 0.501 80 P HA 0.019 nan 4.420 nan 0.000 0.274 80 P C -0.939 176.428 177.300 0.113 0.000 1.237 80 P CA -0.092 63.068 63.100 0.099 0.000 0.793 80 P CB 1.045 32.780 31.700 0.059 0.000 0.977 81 H N 0.177 119.268 119.070 0.036 0.000 2.643 81 H HA 0.456 5.012 4.556 -0.001 0.000 0.259 81 H C 1.025 176.363 175.328 0.017 0.000 1.298 81 H CA 0.985 57.051 56.048 0.029 0.000 1.301 81 H CB -0.630 29.149 29.762 0.028 0.000 1.422 81 H HN 0.812 nan 8.280 nan 0.000 0.521 82 G N 2.916 111.620 108.800 -0.159 0.000 2.536 82 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.277 82 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.277 82 G C -0.211 174.678 174.900 -0.018 0.000 1.155 82 G CA 0.079 45.118 45.100 -0.100 0.000 0.960 82 G HN 0.688 nan 8.290 nan 0.000 0.544 83 T N 1.604 116.166 114.554 0.013 0.000 2.799 83 T HA 0.557 4.906 4.350 -0.001 0.000 0.286 83 T C 0.224 174.951 174.700 0.046 0.000 0.973 83 T CA 0.179 62.293 62.100 0.023 0.000 1.035 83 T CB 1.666 70.545 68.868 0.019 0.000 0.932 83 T HN 0.685 nan 8.240 nan 0.000 0.469 84 Q N 2.517 122.344 119.800 0.044 0.000 2.296 84 Q HA 0.202 4.541 4.340 -0.001 0.000 0.257 84 Q C 1.323 177.347 176.000 0.041 0.000 0.942 84 Q CA -0.428 55.406 55.803 0.052 0.000 0.939 84 Q CB 0.819 29.589 28.738 0.054 0.000 1.198 84 Q HN 0.726 nan 8.270 nan 0.000 0.429 85 Q N 2.342 122.167 119.800 0.042 0.000 2.152 85 Q HA -0.203 4.137 4.340 -0.001 0.000 0.206 85 Q C 0.087 176.105 176.000 0.030 0.000 0.985 85 Q CA 1.966 57.790 55.803 0.034 0.000 0.863 85 Q CB 0.302 29.061 28.738 0.035 0.000 0.904 85 Q HN 0.793 nan 8.270 nan 0.000 0.422 86 D N -1.083 119.337 120.400 0.033 0.000 2.615 86 D HA -0.020 4.619 4.640 -0.001 0.000 0.236 86 D C 0.839 177.157 176.300 0.031 0.000 1.233 86 D CA -0.015 54.003 54.000 0.029 0.000 0.829 86 D CB 0.325 41.143 40.800 0.029 0.000 1.024 86 D HN 0.145 nan 8.370 nan 0.000 0.490 87 E N 1.484 121.703 120.200 0.032 0.000 2.147 87 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 87 E C 1.091 177.709 176.600 0.030 0.000 1.005 87 E CA 1.625 58.044 56.400 0.033 0.000 0.810 87 E CB -0.167 29.551 29.700 0.029 0.000 0.736 87 E HN 0.231 nan 8.360 nan 0.000 0.460 88 D N 0.118 120.532 120.400 0.024 0.000 2.182 88 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 88 D C 1.267 177.580 176.300 0.022 0.000 0.986 88 D CA 1.346 55.358 54.000 0.020 0.000 0.847 88 D CB -0.163 40.645 40.800 0.013 0.000 0.942 88 D HN 0.328 nan 8.370 nan 0.000 0.467 89 D N 0.546 120.959 120.400 0.022 0.000 2.144 89 D HA -0.068 4.572 4.640 -0.001 0.000 0.200 89 D C 2.070 178.393 176.300 0.038 0.000 0.978 89 D CA 0.785 54.798 54.000 0.021 0.000 0.833 89 D CB -0.166 40.645 40.800 0.017 0.000 0.961 89 D HN 0.108 nan 8.370 nan 0.000 0.470 90 A N 0.863 123.709 122.820 0.044 0.000 1.930 90 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 90 A C 2.094 179.714 177.584 0.059 0.000 1.175 90 A CA 1.147 53.218 52.037 0.056 0.000 0.627 90 A CB -0.288 18.745 19.000 0.055 0.000 0.815 90 A HN 0.061 nan 8.150 nan 0.000 0.443 91 Q N -0.481 119.348 119.800 0.049 0.000 2.119 91 Q HA -0.026 4.314 4.340 -0.001 0.000 0.201 91 Q C 2.139 178.173 176.000 0.058 0.000 0.972 91 Q CA 0.810 56.642 55.803 0.048 0.000 0.847 91 Q CB -0.507 28.253 28.738 0.037 0.000 0.903 91 Q HN 0.698 nan 8.270 nan 0.000 0.433 92 L N 0.155 121.410 121.223 0.054 0.000 2.017 92 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 92 L C 2.161 179.098 176.870 0.111 0.000 1.073 92 L CA 1.393 56.270 54.840 0.062 0.000 0.745 92 L CB -0.497 41.580 42.059 0.029 0.000 0.894 92 L HN 0.154 nan 8.230 nan 0.000 0.432 93 A N 0.080 122.968 122.820 0.113 0.000 1.917 93 A HA -0.246 4.074 4.320 -0.001 0.000 0.219 93 A C 2.159 179.857 177.584 0.189 0.000 1.182 93 A CA 1.729 53.873 52.037 0.178 0.000 0.633 93 A CB -0.785 18.299 19.000 0.139 0.000 0.819 93 A HN 0.484 nan 8.150 nan 0.000 0.448 94 L N -0.906 120.389 121.223 0.120 0.000 2.046 94 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 94 L C 2.646 179.565 176.870 0.081 0.000 1.077 94 L CA 1.888 56.779 54.840 0.085 0.000 0.747 94 L CB -0.406 41.687 42.059 0.057 0.000 0.896 94 L HN 0.441 nan 8.230 nan 0.000 0.432 95 K N -0.294 120.166 120.400 0.100 0.000 2.147 95 K HA -0.231 4.089 4.320 -0.001 0.000 0.205 95 K C 2.139 178.820 176.600 0.135 0.000 1.049 95 K CA 1.498 57.843 56.287 0.097 0.000 0.936 95 K CB -0.072 32.484 32.500 0.093 0.000 0.722 95 K HN 0.142 nan 8.250 nan 0.000 0.446 96 F N 1.167 121.137 119.950 0.034 0.000 2.149 96 F HA 0.003 4.530 4.527 -0.001 0.000 0.294 96 F C 1.672 177.502 175.800 0.049 0.000 1.095 96 F CA 0.945 58.967 58.000 0.037 0.000 1.276 96 F CB -0.229 38.793 39.000 0.037 0.000 1.023 96 F HN -0.098 nan 8.300 nan 0.000 0.480 97 I N 0.604 121.036 120.570 -0.230 0.000 2.226 97 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 97 I C 0.827 176.850 176.117 -0.157 0.000 1.100 97 I CA 1.348 62.486 61.300 -0.270 0.000 1.374 97 I CB -0.562 37.449 38.000 0.018 0.000 1.057 97 I HN 0.076 nan 8.210 nan 0.000 0.413 98 K N 0.036 120.397 120.400 -0.065 0.000 3.393 98 K HA -0.147 4.172 4.320 -0.001 0.000 0.272 98 K C -2.291 174.314 176.600 0.009 0.000 1.004 98 K CA -0.192 56.078 56.287 -0.029 0.000 0.764 98 K CB -1.647 30.822 32.500 -0.052 0.000 1.373 98 K HN 0.324 nan 8.250 nan 0.000 0.458 99 P HA 0.025 nan 4.420 nan 0.000 0.274 99 P C 0.228 177.512 177.300 -0.025 0.000 1.237 99 P CA -0.162 62.954 63.100 0.027 0.000 0.793 99 P CB 0.688 32.277 31.700 -0.185 0.000 0.977 100 D N 0.632 121.024 120.400 -0.015 0.000 2.123 100 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 100 D C 0.379 176.643 176.300 -0.059 0.000 0.992 100 D CA 1.824 55.810 54.000 -0.024 0.000 0.833 100 D CB 0.173 40.965 40.800 -0.014 0.000 0.954 100 D HN 0.479 nan 8.370 nan 0.000 0.455 101 K N -0.509 119.796 120.400 -0.158 0.000 2.464 101 K HA 0.499 4.818 4.320 -0.001 0.000 0.253 101 K C -1.126 175.369 176.600 -0.174 0.000 0.933 101 K CA -0.523 55.694 56.287 -0.117 0.000 0.801 101 K CB 2.702 35.088 32.500 -0.190 0.000 1.271 101 K HN -0.269 nan 8.250 nan 0.000 0.430 102 S N 1.657 117.382 115.700 0.042 0.000 2.640 102 S HA 0.430 4.899 4.470 -0.001 0.000 0.320 102 S C -1.223 173.574 174.600 0.329 0.000 1.097 102 S CA -0.880 57.360 58.200 0.066 0.000 1.092 102 S CB 0.312 63.543 63.200 0.052 0.000 0.988 102 S HN 0.362 nan 8.310 nan 0.000 0.470 103 W N 2.115 123.376 121.300 -0.066 0.000 2.671 103 W HA 0.681 5.341 4.660 -0.001 0.000 0.360 103 W C 0.187 176.710 176.519 0.008 0.000 1.128 103 W CA -1.363 55.969 57.345 -0.022 0.000 1.184 103 W CB 0.836 30.286 29.460 -0.016 0.000 1.415 103 W HN 0.403 nan 8.180 nan 0.000 0.604 104 K N 1.253 121.808 120.400 0.258 0.000 2.498 104 K HA 0.585 4.905 4.320 -0.001 0.000 0.254 104 K C -2.229 174.507 176.600 0.227 0.000 0.933 104 K CA -0.624 55.771 56.287 0.181 0.000 0.806 104 K CB 2.071 34.619 32.500 0.080 0.000 1.301 104 K HN 0.365 nan 8.250 nan 0.000 0.432 105 F N 3.325 123.314 119.950 0.065 0.000 2.730 105 F HA 0.230 4.757 4.527 -0.001 0.000 0.335 105 F C -1.224 174.597 175.800 0.035 0.000 1.212 105 F CA -0.777 57.252 58.000 0.049 0.000 1.016 105 F CB 1.382 40.428 39.000 0.077 0.000 1.290 105 F HN 0.533 nan 8.300 nan 0.000 0.495 106 D N 6.303 126.518 120.400 -0.309 0.000 2.325 106 D HA 0.149 4.789 4.640 -0.001 0.000 0.251 106 D C 1.127 177.294 176.300 -0.221 0.000 1.196 106 D CA -0.107 53.778 54.000 -0.192 0.000 0.866 106 D CB 0.893 41.560 40.800 -0.221 0.000 1.101 106 D HN 0.662 nan 8.370 nan 0.000 0.476 107 I N 1.279 121.887 120.570 0.063 0.000 3.684 107 I HA 0.078 4.248 4.170 -0.001 0.000 0.304 107 I C 1.874 178.020 176.117 0.048 0.000 1.278 107 I CA -0.151 61.263 61.300 0.190 0.000 1.272 107 I CB 0.093 38.269 38.000 0.293 0.000 1.029 107 I HN 0.186 nan 8.210 nan 0.000 0.458 108 K N 2.176 122.458 120.400 -0.197 0.000 2.032 108 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 108 K C 2.324 178.843 176.600 -0.136 0.000 1.048 108 K CA 2.311 58.346 56.287 -0.419 0.000 0.927 108 K CB -0.087 32.075 32.500 -0.562 0.000 0.712 108 K HN 0.622 nan 8.250 nan 0.000 0.441 109 S N -0.517 115.127 115.700 -0.093 0.000 2.402 109 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 109 S C 1.951 176.581 174.600 0.050 0.000 1.021 109 S CA 1.595 59.779 58.200 -0.028 0.000 0.974 109 S CB -0.521 62.647 63.200 -0.053 0.000 0.800 109 S HN 0.276 nan 8.310 nan 0.000 0.484 110 T N 2.396 117.002 114.554 0.087 0.000 2.737 110 T HA 0.020 4.369 4.350 -0.001 0.000 0.265 110 T C 1.929 176.744 174.700 0.192 0.000 1.038 110 T CA 1.388 63.582 62.100 0.157 0.000 1.144 110 T CB -0.561 68.434 68.868 0.212 0.000 0.866 110 T HN 0.279 nan 8.240 nan 0.000 0.434 111 V N 1.584 121.613 119.914 0.192 0.000 2.407 111 V HA -0.151 3.969 4.120 -0.001 0.000 0.248 111 V C 2.681 178.929 176.094 0.256 0.000 1.055 111 V CA 1.693 64.134 62.300 0.234 0.000 1.049 111 V CB -0.726 31.278 31.823 0.301 0.000 0.662 111 V HN 0.428 nan 8.190 nan 0.000 0.455 112 S N 0.180 115.992 115.700 0.187 0.000 2.383 112 S HA -0.097 4.373 4.470 -0.001 0.000 0.227 112 S C 2.236 176.917 174.600 0.135 0.000 1.026 112 S CA 1.267 59.554 58.200 0.145 0.000 0.981 112 S CB -0.402 62.847 63.200 0.082 0.000 0.818 112 S HN 0.645 nan 8.310 nan 0.000 0.472 113 A N 0.975 123.877 122.820 0.136 0.000 1.902 113 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 113 A C 1.882 179.543 177.584 0.128 0.000 1.181 113 A CA 1.338 53.443 52.037 0.113 0.000 0.623 113 A CB -0.848 18.220 19.000 0.112 0.000 0.818 113 A HN 0.488 nan 8.150 nan 0.000 0.443 114 F N 1.383 121.382 119.950 0.082 0.000 2.051 114 F HA -0.182 4.345 4.527 -0.000 0.000 0.296 114 F C 2.654 178.528 175.800 0.124 0.000 1.122 114 F CA 2.131 60.190 58.000 0.098 0.000 1.201 114 F CB -0.410 38.644 39.000 0.088 0.000 0.978 114 F HN 0.210 nan 8.300 nan 0.000 0.472 115 S N 0.349 116.207 115.700 0.265 0.000 2.359 115 S HA -0.235 4.234 4.470 -0.001 0.000 0.224 115 S C 1.588 176.240 174.600 0.088 0.000 1.035 115 S CA 1.572 59.879 58.200 0.178 0.000 1.018 115 S CB -0.597 62.711 63.200 0.181 0.000 0.876 115 S HN 0.463 nan 8.310 nan 0.000 0.448 116 D N 0.910 121.348 120.400 0.064 0.000 2.097 116 D HA -0.116 4.524 4.640 -0.001 0.000 0.195 116 D C 2.129 178.422 176.300 -0.011 0.000 0.989 116 D CA 1.107 55.127 54.000 0.034 0.000 0.827 116 D CB -0.506 40.313 40.800 0.033 0.000 0.966 116 D HN 0.292 nan 8.370 nan 0.000 0.456 117 Q N -0.486 119.277 119.800 -0.062 0.000 2.124 117 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 117 Q C 1.996 177.893 176.000 -0.170 0.000 0.977 117 Q CA 1.184 56.913 55.803 -0.123 0.000 0.850 117 Q CB -0.528 28.111 28.738 -0.164 0.000 0.901 117 Q HN 0.423 nan 8.270 nan 0.000 0.429 118 Y N 0.480 120.591 120.300 -0.314 0.000 2.114 118 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 118 Y C 2.399 178.229 175.900 -0.117 0.000 1.143 118 Y CA 2.356 60.299 58.100 -0.262 0.000 1.135 118 Y CB -0.195 38.107 38.460 -0.263 0.000 0.980 118 Y HN 0.287 nan 8.280 nan 0.000 0.499 119 Q N -0.144 119.706 119.800 0.083 0.000 2.124 119 Q HA -0.289 4.051 4.340 -0.001 0.000 0.202 119 Q C 2.433 178.405 176.000 -0.047 0.000 0.977 119 Q CA 1.975 57.806 55.803 0.047 0.000 0.850 119 Q CB -0.258 28.523 28.738 0.072 0.000 0.901 119 Q HN 0.636 nan 8.270 nan 0.000 0.429 120 Q N -0.474 119.288 119.800 -0.064 0.000 2.079 120 Q HA -0.187 4.152 4.340 -0.001 0.000 0.200 120 Q C 1.547 177.481 176.000 -0.110 0.000 0.974 120 Q CA 1.306 57.066 55.803 -0.071 0.000 0.840 120 Q CB 0.191 28.893 28.738 -0.060 0.000 0.898 120 Q HN 0.418 nan 8.270 nan 0.000 0.430 121 E N -0.496 119.598 120.200 -0.177 0.000 2.158 121 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 121 E C 1.847 178.311 176.600 -0.226 0.000 0.982 121 E CA 1.648 57.926 56.400 -0.203 0.000 0.823 121 E CB 0.247 29.794 29.700 -0.255 0.000 0.766 121 E HN 0.547 nan 8.360 nan 0.000 0.468 122 T N -4.239 110.137 114.554 -0.297 0.000 2.971 122 T HA 0.341 4.691 4.350 -0.001 0.000 0.252 122 T C 1.561 176.187 174.700 -0.123 0.000 1.022 122 T CA 0.769 62.720 62.100 -0.249 0.000 0.980 122 T CB 0.834 69.455 68.868 -0.413 0.000 1.044 122 T HN 0.199 nan 8.240 nan 0.000 0.501 123 G N 1.447 110.192 108.800 -0.092 0.000 2.205 123 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.261 123 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.261 123 G C -0.362 174.544 174.900 0.010 0.000 0.980 123 G CA 0.227 45.307 45.100 -0.032 0.000 0.632 123 G HN 0.617 nan 8.290 nan 0.000 0.533 124 D N 0.134 120.553 120.400 0.033 0.000 2.217 124 D HA 0.512 5.152 4.640 -0.001 0.000 0.248 124 D C 0.169 176.595 176.300 0.210 0.000 1.008 124 D CA -0.262 53.811 54.000 0.122 0.000 0.914 124 D CB 1.337 42.245 40.800 0.180 0.000 1.182 124 D HN 0.375 nan 8.370 nan 0.000 0.451 125 Q N 1.078 120.980 119.800 0.169 0.000 2.256 125 Q HA 0.375 4.715 4.340 -0.001 0.000 0.257 125 Q C -0.521 175.548 176.000 0.115 0.000 0.936 125 Q CA -0.726 55.169 55.803 0.153 0.000 0.903 125 Q CB 1.179 29.972 28.738 0.091 0.000 1.263 125 Q HN 0.401 nan 8.270 nan 0.000 0.440 126 L N 3.268 124.515 121.223 0.040 0.000 2.490 126 L HA 0.077 4.417 4.340 -0.001 0.000 0.274 126 L C 0.779 177.642 176.870 -0.013 0.000 1.201 126 L CA 0.046 54.825 54.840 -0.102 0.000 0.869 126 L CB 0.463 42.429 42.059 -0.155 0.000 1.123 126 L HN 0.802 nan 8.230 nan 0.000 0.484 127 T N -1.914 112.640 114.554 -0.001 0.000 2.868 127 T HA 0.007 4.357 4.350 -0.001 0.000 0.292 127 T C 0.793 175.519 174.700 0.042 0.000 1.028 127 T CA -0.705 61.420 62.100 0.043 0.000 1.059 127 T CB 1.220 70.134 68.868 0.076 0.000 0.991 127 T HN 0.627 nan 8.240 nan 0.000 0.531 128 D N -0.024 120.410 120.400 0.058 0.000 2.123 128 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 128 D C 1.425 177.748 176.300 0.038 0.000 0.992 128 D CA 1.129 55.153 54.000 0.040 0.000 0.833 128 D CB -0.375 40.457 40.800 0.053 0.000 0.954 128 D HN 0.607 nan 8.370 nan 0.000 0.455 129 F N 0.946 120.876 119.950 -0.033 0.000 2.102 129 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 129 F C 2.060 177.826 175.800 -0.056 0.000 1.105 129 F CA 1.344 59.320 58.000 -0.039 0.000 1.239 129 F CB -0.279 38.704 39.000 -0.028 0.000 0.991 129 F HN -0.053 nan 8.300 nan 0.000 0.474 130 N N 0.595 119.307 118.700 0.020 0.000 2.244 130 N HA -0.181 4.559 4.740 -0.001 0.000 0.183 130 N C 1.881 177.295 175.510 -0.160 0.000 1.016 130 N CA 1.111 54.113 53.050 -0.081 0.000 0.866 130 N CB -0.426 38.053 38.487 -0.014 0.000 0.980 130 N HN 0.383 nan 8.380 nan 0.000 0.430 131 K N 0.731 121.058 120.400 -0.122 0.000 2.148 131 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 131 K C 1.944 178.432 176.600 -0.187 0.000 1.050 131 K CA 1.137 57.354 56.287 -0.116 0.000 0.942 131 K CB -0.216 32.245 32.500 -0.064 0.000 0.724 131 K HN 0.105 nan 8.250 nan 0.000 0.446 132 G N 1.068 109.724 108.800 -0.240 0.000 2.422 132 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 132 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 132 G C 1.292 176.012 174.900 -0.301 0.000 1.146 132 G CA 0.663 45.593 45.100 -0.284 0.000 0.769 132 G HN 0.300 nan 8.290 nan 0.000 0.547 133 N N 0.279 118.765 118.700 -0.356 0.000 2.331 133 N HA -0.058 4.682 4.740 -0.001 0.000 0.180 133 N C 2.284 177.663 175.510 -0.219 0.000 1.019 133 N CA 0.714 53.588 53.050 -0.294 0.000 0.881 133 N CB -0.075 38.229 38.487 -0.305 0.000 0.972 133 N HN 0.197 nan 8.380 nan 0.000 0.435 134 V N 1.703 121.476 119.914 -0.236 0.000 2.427 134 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 134 V C 2.171 178.151 176.094 -0.190 0.000 1.051 134 V CA 1.418 63.547 62.300 -0.285 0.000 1.048 134 V CB -0.310 31.296 31.823 -0.363 0.000 0.666 134 V HN 0.271 nan 8.190 nan 0.000 0.456 135 K N 0.440 120.750 120.400 -0.149 0.000 2.026 135 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 135 K C 2.351 178.918 176.600 -0.056 0.000 1.048 135 K CA 1.535 57.774 56.287 -0.080 0.000 0.929 135 K CB -0.465 31.954 32.500 -0.135 0.000 0.713 135 K HN 0.455 nan 8.250 nan 0.000 0.439 136 A N 1.678 124.443 122.820 -0.092 0.000 1.902 136 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 136 A C 2.044 179.609 177.584 -0.033 0.000 1.181 136 A CA 1.397 53.398 52.037 -0.060 0.000 0.623 136 A CB -0.393 18.553 19.000 -0.090 0.000 0.818 136 A HN 0.223 nan 8.150 nan 0.000 0.443 137 R N -1.157 119.308 120.500 -0.059 0.000 2.148 137 R HA -0.036 4.304 4.340 -0.001 0.000 0.223 137 R C 2.013 178.296 176.300 -0.028 0.000 1.088 137 R CA 1.501 57.581 56.100 -0.035 0.000 0.985 137 R CB -0.488 29.773 30.300 -0.064 0.000 0.880 137 R HN 0.487 nan 8.270 nan 0.000 0.451 138 T N 0.566 115.097 114.554 -0.038 0.000 2.904 138 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 138 T C 1.704 176.417 174.700 0.023 0.000 1.059 138 T CA 0.901 63.001 62.100 -0.001 0.000 1.137 138 T CB -0.012 68.877 68.868 0.035 0.000 0.879 138 T HN 0.244 nan 8.240 nan 0.000 0.467 139 R N 0.614 121.134 120.500 0.033 0.000 2.115 139 R HA 0.070 4.410 4.340 -0.001 0.000 0.230 139 R C 2.517 178.834 176.300 0.028 0.000 1.111 139 R CA 0.919 57.041 56.100 0.037 0.000 0.976 139 R CB -0.307 30.022 30.300 0.047 0.000 0.870 139 R HN 0.303 nan 8.270 nan 0.000 0.445 140 M N 1.015 120.649 119.600 0.057 0.000 2.132 140 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 140 M C 1.916 178.321 176.300 0.175 0.000 1.065 140 M CA 1.732 57.116 55.300 0.139 0.000 1.122 140 M CB -0.255 32.432 32.600 0.146 0.000 1.365 140 M HN 0.123 nan 8.290 nan 0.000 0.411 141 I N 0.754 121.365 120.570 0.069 0.000 2.179 141 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 141 I C 2.632 178.726 176.117 -0.038 0.000 1.088 141 I CA 1.265 62.586 61.300 0.035 0.000 1.357 141 I CB -0.699 37.295 38.000 -0.009 0.000 1.051 141 I HN 0.349 nan 8.210 nan 0.000 0.409 142 A N 0.139 122.859 122.820 -0.165 0.000 1.908 142 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 142 A C 2.232 179.689 177.584 -0.213 0.000 1.181 142 A CA 1.687 53.480 52.037 -0.407 0.000 0.627 142 A CB -0.600 18.052 19.000 -0.582 0.000 0.818 142 A HN 0.480 nan 8.150 nan 0.000 0.445 143 Q N -2.011 117.728 119.800 -0.102 0.000 2.083 143 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 143 Q C 1.853 177.750 176.000 -0.173 0.000 0.969 143 Q CA 1.605 57.333 55.803 -0.124 0.000 0.838 143 Q CB -0.260 28.402 28.738 -0.127 0.000 0.900 143 Q HN 0.827 nan 8.270 nan 0.000 0.436 144 Y N 0.035 120.303 120.300 -0.053 0.000 2.352 144 Y HA -0.162 4.387 4.550 -0.000 0.000 0.292 144 Y C 2.280 178.157 175.900 -0.037 0.000 1.136 144 Y CA 0.897 58.977 58.100 -0.035 0.000 1.227 144 Y CB -0.143 38.301 38.460 -0.027 0.000 0.991 144 Y HN 0.153 nan 8.280 nan 0.000 0.545 145 A N 0.119 122.972 122.820 0.056 0.000 1.873 145 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 145 A C 2.173 179.772 177.584 0.024 0.000 1.186 145 A CA 1.638 53.689 52.037 0.023 0.000 0.616 145 A CB -0.921 18.053 19.000 -0.043 0.000 0.823 145 A HN 0.451 nan 8.150 nan 0.000 0.442 146 I N -0.304 120.264 120.570 -0.003 0.000 2.179 146 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 146 I C 2.712 178.804 176.117 -0.043 0.000 1.088 146 I CA 1.130 62.444 61.300 0.023 0.000 1.357 146 I CB -0.626 37.363 38.000 -0.019 0.000 1.051 146 I HN 0.396 nan 8.210 nan 0.000 0.409 147 G N 0.435 109.181 108.800 -0.090 0.000 2.418 147 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 147 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 147 G C 1.714 176.595 174.900 -0.031 0.000 1.158 147 G CA 0.848 45.887 45.100 -0.101 0.000 0.771 147 G HN 0.503 nan 8.290 nan 0.000 0.545 148 G N -0.420 108.391 108.800 0.018 0.000 2.422 148 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.218 148 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.218 148 G C 1.815 176.736 174.900 0.035 0.000 1.140 148 G CA 0.776 45.903 45.100 0.044 0.000 0.775 148 G HN 0.368 nan 8.290 nan 0.000 0.545 149 Q N 0.080 119.906 119.800 0.043 0.000 2.123 149 Q HA -0.027 4.312 4.340 -0.001 0.000 0.199 149 Q C 1.926 177.955 176.000 0.048 0.000 0.966 149 Q CA 0.912 56.750 55.803 0.059 0.000 0.845 149 Q CB 0.055 28.854 28.738 0.102 0.000 0.907 149 Q HN 0.447 nan 8.270 nan 0.000 0.439 150 E N -1.016 119.197 120.200 0.021 0.000 2.481 150 E HA 0.151 4.500 4.350 -0.001 0.000 0.198 150 E C 0.577 177.155 176.600 -0.036 0.000 1.027 150 E CA 0.431 56.827 56.400 -0.006 0.000 0.900 150 E CB 0.890 30.558 29.700 -0.053 0.000 0.993 150 E HN 0.407 nan 8.360 nan 0.000 0.482 151 G N 1.867 110.648 108.800 -0.033 0.000 2.212 151 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.255 151 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.255 151 G C 0.006 174.859 174.900 -0.078 0.000 1.062 151 G CA 0.361 45.434 45.100 -0.043 0.000 0.815 151 G HN 0.157 nan 8.290 nan 0.000 0.497 152 L N -0.997 120.173 121.223 -0.088 0.000 2.319 152 L HA 0.737 5.077 4.340 -0.001 0.000 0.267 152 L C 0.795 177.614 176.870 -0.086 0.000 1.011 152 L CA -1.342 53.426 54.840 -0.120 0.000 0.818 152 L CB 1.673 43.654 42.059 -0.130 0.000 1.316 152 L HN 0.004 nan 8.230 nan 0.000 0.432 153 L N 1.354 122.542 121.223 -0.058 0.000 2.357 153 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 153 L C -0.459 176.418 176.870 0.012 0.000 1.080 153 L CA -0.908 53.943 54.840 0.018 0.000 0.803 153 L CB 1.883 44.025 42.059 0.138 0.000 1.174 153 L HN 0.244 nan 8.230 nan 0.000 0.443 154 V N 4.092 123.923 119.914 -0.139 0.000 2.406 154 V HA 0.264 4.384 4.120 -0.001 0.000 0.272 154 V C 0.359 176.392 176.094 -0.102 0.000 1.043 154 V CA -0.405 61.763 62.300 -0.221 0.000 0.915 154 V CB 1.190 32.633 31.823 -0.633 0.000 0.988 154 V HN 0.475 nan 8.190 nan 0.000 0.466 155 L N 4.224 125.404 121.223 -0.073 0.000 2.375 155 L HA 0.670 5.010 4.340 -0.001 0.000 0.271 155 L C 0.907 177.725 176.870 -0.086 0.000 1.107 155 L CA 0.061 54.830 54.840 -0.119 0.000 0.806 155 L CB 1.085 43.027 42.059 -0.195 0.000 1.146 155 L HN 0.760 nan 8.230 nan 0.000 0.447 156 G N -0.626 108.120 108.800 -0.090 0.000 2.432 156 G HA2 0.468 4.428 3.960 -0.001 0.000 0.331 156 G HA3 0.468 4.428 3.960 -0.001 0.000 0.331 156 G C 0.367 175.221 174.900 -0.077 0.000 1.170 156 G CA -0.199 44.853 45.100 -0.081 0.000 0.943 156 G HN 0.646 nan 8.290 nan 0.000 0.483 157 T N -1.738 112.778 114.554 -0.063 0.000 3.105 157 T HA 0.142 4.491 4.350 -0.001 0.000 0.253 157 T C 0.437 175.133 174.700 -0.007 0.000 1.047 157 T CA -0.117 61.975 62.100 -0.012 0.000 0.944 157 T CB 0.009 68.895 68.868 0.030 0.000 1.016 157 T HN 0.445 nan 8.240 nan 0.000 0.544 158 D N 3.064 123.385 120.400 -0.133 0.000 2.488 158 D HA 0.055 4.695 4.640 -0.001 0.000 0.238 158 D C 0.418 176.656 176.300 -0.103 0.000 1.138 158 D CA 0.293 54.152 54.000 -0.234 0.000 0.873 158 D CB 0.386 40.959 40.800 -0.380 0.000 1.183 158 D HN 0.646 nan 8.370 nan 0.000 0.458 159 H N 0.752 119.821 119.070 -0.001 0.000 2.960 159 H HA 0.546 5.101 4.556 -0.000 0.000 0.338 159 H C 0.285 175.658 175.328 0.075 0.000 1.261 159 H CA -0.690 55.371 56.048 0.022 0.000 1.136 159 H CB 0.957 30.728 29.762 0.016 0.000 1.875 159 H HN 0.354 nan 8.280 nan 0.000 0.550 160 A N 0.705 123.671 122.820 0.243 0.000 1.940 160 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 160 A C 2.318 180.049 177.584 0.244 0.000 1.176 160 A CA 2.279 54.435 52.037 0.198 0.000 0.631 160 A CB -1.247 17.849 19.000 0.159 0.000 0.814 160 A HN 0.821 nan 8.150 nan 0.000 0.446 161 A N 0.167 123.235 122.820 0.413 0.000 2.125 161 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 161 A C 1.836 179.635 177.584 0.357 0.000 1.156 161 A CA 1.698 53.985 52.037 0.417 0.000 0.671 161 A CB -0.437 18.880 19.000 0.527 0.000 0.794 161 A HN 0.838 nan 8.150 nan 0.000 0.459 162 E N -1.607 118.688 120.200 0.159 0.000 2.413 162 E HA 0.412 4.761 4.350 -0.001 0.000 0.203 162 E C 1.717 178.461 176.600 0.240 0.000 0.957 162 E CA 0.538 57.050 56.400 0.186 0.000 0.950 162 E CB -0.230 29.498 29.700 0.047 0.000 0.957 162 E HN 0.296 nan 8.360 nan 0.000 0.497 163 A N 1.560 124.486 122.820 0.178 0.000 1.929 163 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 163 A C 2.378 180.107 177.584 0.241 0.000 1.176 163 A CA 1.118 53.307 52.037 0.254 0.000 0.628 163 A CB -0.689 18.411 19.000 0.167 0.000 0.816 163 A HN 0.202 nan 8.150 nan 0.000 0.444 164 V N 0.847 120.903 119.914 0.237 0.000 2.490 164 V HA -0.165 3.955 4.120 -0.001 0.000 0.250 164 V C 2.400 178.624 176.094 0.217 0.000 1.061 164 V CA 2.710 65.180 62.300 0.284 0.000 1.064 164 V CB -0.563 31.355 31.823 0.160 0.000 0.670 164 V HN 0.799 nan 8.190 nan 0.000 0.461 165 T N -3.312 111.321 114.554 0.132 0.000 3.069 165 T HA 0.315 4.665 4.350 -0.001 0.000 0.252 165 T C 1.447 176.167 174.700 0.034 0.000 1.053 165 T CA 0.589 62.730 62.100 0.069 0.000 0.964 165 T CB 0.374 69.258 68.868 0.026 0.000 1.005 165 T HN 1.185 nan 8.240 nan 0.000 0.532 166 G N 1.670 110.455 108.800 -0.025 0.000 2.283 166 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.280 166 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.280 166 G C -0.094 174.586 174.900 -0.367 0.000 1.029 166 G CA 0.032 44.919 45.100 -0.354 0.000 0.840 166 G HN 0.590 nan 8.290 nan 0.000 0.505 167 F N 1.753 121.602 119.950 -0.168 0.000 2.666 167 F HA 0.552 5.078 4.527 -0.000 0.000 0.362 167 F C 0.498 176.345 175.800 0.078 0.000 1.190 167 F CA -1.226 56.745 58.000 -0.049 0.000 1.328 167 F CB -0.816 38.218 39.000 0.057 0.000 1.682 167 F HN 0.323 nan 8.300 nan 0.000 0.623 168 F N -1.581 118.228 119.950 -0.236 0.000 2.741 168 F HA 0.501 5.028 4.527 -0.001 0.000 0.311 168 F C -0.916 174.745 175.800 -0.231 0.000 1.149 168 F CA -1.459 56.389 58.000 -0.253 0.000 0.930 168 F CB 0.342 39.252 39.000 -0.151 0.000 1.312 168 F HN -0.333 nan 8.300 nan 0.000 0.450 169 T N 1.657 116.226 114.554 0.025 0.000 2.780 169 T HA 0.207 4.556 4.350 -0.001 0.000 0.294 169 T C -0.254 174.471 174.700 0.043 0.000 0.949 169 T CA -0.532 61.531 62.100 -0.061 0.000 1.074 169 T CB 0.652 69.462 68.868 -0.097 0.000 0.910 169 T HN 0.709 nan 8.240 nan 0.000 0.501 170 K N 2.985 123.319 120.400 -0.111 0.000 2.430 170 K HA -0.011 4.309 4.320 -0.001 0.000 0.280 170 K C -0.262 176.171 176.600 -0.279 0.000 1.063 170 K CA 0.271 56.390 56.287 -0.279 0.000 1.071 170 K CB -0.317 31.950 32.500 -0.387 0.000 0.899 170 K HN 0.814 nan 8.250 nan 0.000 0.473 171 Y N 0.155 120.509 120.300 0.089 0.000 4.668 171 Y HA -0.341 4.209 4.550 -0.001 0.000 0.234 171 Y C 0.910 176.818 175.900 0.014 0.000 1.056 171 Y CA -0.027 58.091 58.100 0.030 0.000 2.025 171 Y CB -1.772 36.689 38.460 0.003 0.000 1.613 171 Y HN 0.829 nan 8.280 nan 0.000 0.653 172 G N 0.724 109.588 108.800 0.107 0.000 3.198 172 G HA2 0.065 4.025 3.960 -0.001 0.000 0.203 172 G HA3 0.065 4.025 3.960 -0.001 0.000 0.203 172 G C 0.860 175.797 174.900 0.062 0.000 1.950 172 G CA 0.456 45.590 45.100 0.057 0.000 0.798 172 G HN 0.268 nan 8.290 nan 0.000 0.720 173 D N 0.666 121.087 120.400 0.036 0.000 2.310 173 D HA 0.018 4.658 4.640 -0.001 0.000 0.212 173 D C 2.069 178.337 176.300 -0.053 0.000 0.965 173 D CA 1.025 55.029 54.000 0.008 0.000 0.879 173 D CB -0.730 40.069 40.800 -0.003 0.000 0.921 173 D HN 0.388 nan 8.370 nan 0.000 0.510 174 G N 0.273 109.058 108.800 -0.025 0.000 2.650 174 G HA2 0.102 4.062 3.960 -0.001 0.000 0.214 174 G HA3 0.102 4.062 3.960 -0.001 0.000 0.214 174 G C 0.952 175.814 174.900 -0.062 0.000 1.136 174 G CA 0.216 45.186 45.100 -0.218 0.000 0.789 174 G HN 0.449 nan 8.290 nan 0.000 0.536 175 G N 0.148 108.993 108.800 0.076 0.000 2.391 175 G HA2 0.638 4.598 3.960 -0.001 0.000 0.305 175 G HA3 0.638 4.598 3.960 -0.001 0.000 0.305 175 G C -0.349 174.681 174.900 0.216 0.000 1.072 175 G CA 0.606 45.808 45.100 0.170 0.000 1.016 175 G HN 0.588 nan 8.290 nan 0.000 0.418 176 A N 2.460 125.387 122.820 0.179 0.000 2.588 176 A HA 0.708 5.028 4.320 -0.001 0.000 0.290 176 A C 0.207 177.884 177.584 0.155 0.000 1.136 176 A CA -0.559 51.568 52.037 0.151 0.000 0.681 176 A CB 1.085 20.090 19.000 0.008 0.000 1.282 176 A HN 0.380 nan 8.150 nan 0.000 0.421 177 D N -0.921 119.530 120.400 0.084 0.000 2.262 177 D HA 0.237 4.877 4.640 -0.001 0.000 0.212 177 D C 0.097 176.354 176.300 -0.071 0.000 0.964 177 D CA 1.425 55.461 54.000 0.061 0.000 0.875 177 D CB 0.111 40.953 40.800 0.070 0.000 0.996 177 D HN 0.389 nan 8.370 nan 0.000 0.497 178 L N -1.161 119.990 121.223 -0.121 0.000 2.465 178 L HA 0.515 4.854 4.340 -0.001 0.000 0.257 178 L C -1.100 175.724 176.870 -0.077 0.000 0.988 178 L CA -1.103 53.640 54.840 -0.161 0.000 0.827 178 L CB 1.075 42.887 42.059 -0.412 0.000 1.397 178 L HN -0.257 nan 8.230 nan 0.000 0.410 179 L N 2.933 124.162 121.223 0.010 0.000 2.366 179 L HA 0.487 4.826 4.340 -0.001 0.000 0.266 179 L C -1.512 175.392 176.870 0.057 0.000 1.010 179 L CA -1.032 53.799 54.840 -0.015 0.000 0.879 179 L CB 1.942 43.961 42.059 -0.067 0.000 1.228 179 L HN 0.534 nan 8.230 nan 0.000 0.439 180 P HA -0.061 nan 4.420 nan 0.000 0.225 180 P C 1.033 178.334 177.300 0.002 0.000 1.156 180 P CA 0.860 64.018 63.100 0.097 0.000 0.787 180 P CB 0.554 32.232 31.700 -0.037 0.000 0.802 181 L N -0.602 120.614 121.223 -0.012 0.000 2.611 181 L HA 0.146 4.486 4.340 -0.001 0.000 0.229 181 L C 0.583 177.467 176.870 0.024 0.000 1.137 181 L CA -0.070 54.775 54.840 0.008 0.000 0.901 181 L CB -1.037 41.053 42.059 0.052 0.000 1.098 181 L HN -0.178 nan 8.230 nan 0.000 0.456 182 T N 1.048 115.587 114.554 -0.025 0.000 2.905 182 T HA 0.196 4.545 4.350 -0.001 0.000 0.299 182 T C 1.312 176.021 174.700 0.015 0.000 1.024 182 T CA 1.222 63.314 62.100 -0.014 0.000 1.151 182 T CB 0.850 69.663 68.868 -0.093 0.000 0.987 182 T HN 0.644 nan 8.240 nan 0.000 0.535 183 G N 2.544 111.393 108.800 0.081 0.000 2.225 183 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 183 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 183 G C 0.137 175.079 174.900 0.070 0.000 0.988 183 G CA -0.245 44.910 45.100 0.091 0.000 0.625 183 G HN 0.675 nan 8.290 nan 0.000 0.527 184 L N 2.375 123.637 121.223 0.066 0.000 2.349 184 L HA 0.512 4.852 4.340 -0.001 0.000 0.275 184 L C 1.564 178.463 176.870 0.049 0.000 1.115 184 L CA -0.034 54.822 54.840 0.027 0.000 0.820 184 L CB 1.116 43.162 42.059 -0.022 0.000 1.135 184 L HN 0.413 nan 8.230 nan 0.000 0.445 185 T N -1.052 113.513 114.554 0.019 0.000 2.788 185 T HA 0.150 4.500 4.350 -0.001 0.000 0.280 185 T C 0.945 175.597 174.700 -0.080 0.000 0.984 185 T CA -0.675 61.451 62.100 0.043 0.000 0.972 185 T CB 1.403 70.299 68.868 0.048 0.000 1.039 185 T HN 0.463 nan 8.240 nan 0.000 0.530 186 K N 0.381 120.738 120.400 -0.071 0.000 2.057 186 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 186 K C 2.589 179.090 176.600 -0.165 0.000 1.049 186 K CA 1.661 57.817 56.287 -0.219 0.000 0.931 186 K CB -0.332 32.044 32.500 -0.207 0.000 0.714 186 K HN 0.768 nan 8.250 nan 0.000 0.440 187 R N -0.192 120.259 120.500 -0.082 0.000 2.115 187 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 187 R C 2.081 178.317 176.300 -0.106 0.000 1.100 187 R CA 1.302 57.351 56.100 -0.085 0.000 0.980 187 R CB -0.444 29.831 30.300 -0.042 0.000 0.875 187 R HN 0.203 nan 8.270 nan 0.000 0.445 188 Q N 0.724 120.470 119.800 -0.091 0.000 2.119 188 Q HA -0.019 4.321 4.340 -0.001 0.000 0.201 188 Q C 2.280 178.210 176.000 -0.117 0.000 0.972 188 Q CA 1.411 57.161 55.803 -0.088 0.000 0.847 188 Q CB -0.106 28.596 28.738 -0.059 0.000 0.903 188 Q HN 0.637 nan 8.270 nan 0.000 0.433 189 G N 0.996 109.704 108.800 -0.153 0.000 2.418 189 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 189 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 189 G C 1.365 176.163 174.900 -0.171 0.000 1.158 189 G CA 0.644 45.643 45.100 -0.168 0.000 0.771 189 G HN 0.195 nan 8.290 nan 0.000 0.545 190 R N -0.190 120.187 120.500 -0.206 0.000 2.081 190 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 190 R C 2.596 178.684 176.300 -0.354 0.000 1.131 190 R CA 1.857 57.775 56.100 -0.305 0.000 0.960 190 R CB -0.565 29.562 30.300 -0.289 0.000 0.856 190 R HN 0.313 nan 8.270 nan 0.000 0.436 191 T N 1.415 115.827 114.554 -0.237 0.000 2.759 191 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 191 T C 1.648 176.257 174.700 -0.153 0.000 1.042 191 T CA 1.109 63.094 62.100 -0.191 0.000 1.140 191 T CB -0.106 68.688 68.868 -0.124 0.000 0.864 191 T HN 0.076 nan 8.240 nan 0.000 0.455 192 L N 0.519 121.668 121.223 -0.123 0.000 2.056 192 L HA 0.068 4.408 4.340 -0.001 0.000 0.207 192 L C 2.320 179.155 176.870 -0.059 0.000 1.078 192 L CA 1.355 56.151 54.840 -0.074 0.000 0.749 192 L CB -0.713 41.312 42.059 -0.055 0.000 0.901 192 L HN 0.262 nan 8.230 nan 0.000 0.433 193 L N -1.062 120.103 121.223 -0.097 0.000 2.083 193 L HA -0.257 4.083 4.340 -0.001 0.000 0.209 193 L C 2.511 179.321 176.870 -0.101 0.000 1.083 193 L CA 1.279 56.078 54.840 -0.067 0.000 0.752 193 L CB -0.423 41.591 42.059 -0.076 0.000 0.899 193 L HN 0.265 nan 8.230 nan 0.000 0.433 194 K N -0.523 119.747 120.400 -0.217 0.000 2.057 194 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 194 K C 2.081 178.649 176.600 -0.053 0.000 1.050 194 K CA 0.953 57.145 56.287 -0.158 0.000 0.935 194 K CB -0.022 32.331 32.500 -0.245 0.000 0.715 194 K HN 0.161 nan 8.250 nan 0.000 0.439 195 E N 0.968 121.138 120.200 -0.050 0.000 2.118 195 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 195 E C 1.887 178.508 176.600 0.036 0.000 0.992 195 E CA 1.055 57.449 56.400 -0.009 0.000 0.804 195 E CB -0.049 29.642 29.700 -0.015 0.000 0.741 195 E HN 0.317 nan 8.360 nan 0.000 0.458 196 L N -0.606 120.661 121.223 0.073 0.000 2.552 196 L HA 0.035 4.374 4.340 -0.001 0.000 0.227 196 L C 1.310 178.325 176.870 0.241 0.000 1.146 196 L CA 0.555 55.501 54.840 0.177 0.000 0.858 196 L CB -0.225 42.012 42.059 0.297 0.000 0.969 196 L HN 0.217 nan 8.230 nan 0.000 0.451 197 G N 0.306 109.176 108.800 0.117 0.000 2.149 197 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.235 197 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.235 197 G C 0.319 175.192 174.900 -0.044 0.000 1.018 197 G CA -0.016 45.138 45.100 0.089 0.000 0.728 197 G HN 0.496 nan 8.290 nan 0.000 0.508 198 A N 0.088 122.717 122.820 -0.319 0.000 2.407 198 A HA 0.677 4.997 4.320 -0.001 0.000 0.248 198 A C -1.308 176.056 177.584 -0.368 0.000 1.082 198 A CA -0.766 50.734 52.037 -0.895 0.000 0.785 198 A CB 0.231 18.667 19.000 -0.940 0.000 1.020 198 A HN 0.208 nan 8.150 nan 0.000 0.489 199 P HA 0.063 nan 4.420 nan 0.000 0.267 199 P C 0.719 177.776 177.300 -0.404 0.000 1.205 199 P CA 0.138 63.084 63.100 -0.256 0.000 0.765 199 P CB 0.597 32.184 31.700 -0.188 0.000 0.828 200 E N 3.690 123.599 120.200 -0.485 0.000 2.160 200 E HA -0.318 4.032 4.350 -0.001 0.000 0.195 200 E C 1.661 177.758 176.600 -0.838 0.000 0.991 200 E CA 0.874 56.665 56.400 -1.015 0.000 0.810 200 E CB -0.348 29.020 29.700 -0.554 0.000 0.742 200 E HN 0.132 nan 8.360 nan 0.000 0.466 201 R N 1.524 121.770 120.500 -0.424 0.000 2.117 201 R HA -0.107 4.233 4.340 -0.001 0.000 0.243 201 R C 2.202 178.359 176.300 -0.240 0.000 1.143 201 R CA 1.626 57.567 56.100 -0.265 0.000 0.968 201 R CB -0.658 29.547 30.300 -0.157 0.000 0.863 201 R HN 0.383 nan 8.270 nan 0.000 0.444 202 L N -0.162 120.908 121.223 -0.255 0.000 2.201 202 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 202 L C 1.649 178.483 176.870 -0.060 0.000 1.105 202 L CA 1.263 56.025 54.840 -0.131 0.000 0.775 202 L CB -0.425 41.570 42.059 -0.106 0.000 0.913 202 L HN 0.381 nan 8.230 nan 0.000 0.440 203 Y N -3.610 116.637 120.300 -0.087 0.000 2.444 203 Y HA 0.312 4.862 4.550 -0.001 0.000 0.249 203 Y C 1.756 177.617 175.900 -0.065 0.000 1.134 203 Y CA -0.321 57.729 58.100 -0.084 0.000 1.261 203 Y CB -0.533 37.867 38.460 -0.100 0.000 1.143 203 Y HN -0.105 nan 8.280 nan 0.000 0.523 204 L N 1.459 122.613 121.223 -0.115 0.000 2.375 204 L HA 0.079 4.419 4.340 -0.001 0.000 0.215 204 L C 1.087 177.947 176.870 -0.017 0.000 1.108 204 L CA 0.094 54.910 54.840 -0.040 0.000 0.830 204 L CB -0.108 41.872 42.059 -0.131 0.000 0.959 204 L HN 0.159 nan 8.230 nan 0.000 0.457 205 K N 0.576 120.956 120.400 -0.033 0.000 2.336 205 K HA 0.056 4.375 4.320 -0.001 0.000 0.262 205 K C -0.139 176.472 176.600 0.018 0.000 0.992 205 K CA -0.424 55.858 56.287 -0.008 0.000 0.927 205 K CB 0.631 33.124 32.500 -0.011 0.000 0.956 205 K HN -0.158 nan 8.250 nan 0.000 0.495 206 E N 1.994 122.213 120.200 0.032 0.000 2.290 206 E HA 0.143 4.493 4.350 -0.001 0.000 0.277 206 E C -2.151 174.489 176.600 0.067 0.000 1.035 206 E CA -1.862 54.572 56.400 0.056 0.000 0.873 206 E CB 0.794 30.532 29.700 0.063 0.000 1.029 206 E HN 0.438 nan 8.360 nan 0.000 0.419 207 P HA 0.025 nan 4.420 nan 0.000 0.268 207 P C -0.478 176.920 177.300 0.163 0.000 1.204 207 P CA 0.348 63.502 63.100 0.090 0.000 0.768 207 P CB 0.686 32.401 31.700 0.025 0.000 0.842 208 T N 0.917 115.567 114.554 0.160 0.000 2.923 208 T HA 0.578 4.927 4.350 -0.001 0.000 0.311 208 T C 0.634 175.435 174.700 0.168 0.000 1.183 208 T CA -0.146 62.059 62.100 0.175 0.000 1.020 208 T CB 1.173 70.112 68.868 0.117 0.000 1.165 208 T HN 0.147 nan 8.240 nan 0.000 0.482 209 A N 2.412 125.336 122.820 0.172 0.000 1.943 209 A HA 0.307 4.627 4.320 -0.001 0.000 0.213 209 A C 1.017 178.625 177.584 0.039 0.000 1.181 209 A CA 1.438 53.523 52.037 0.080 0.000 0.653 209 A CB -0.728 18.275 19.000 0.005 0.000 0.833 209 A HN 1.150 nan 8.150 nan 0.000 0.451 210 D N -1.805 118.626 120.400 0.052 0.000 2.689 210 D HA -0.141 4.498 4.640 -0.001 0.000 0.237 210 D C 0.222 176.515 176.300 -0.011 0.000 1.148 210 D CA 0.796 54.814 54.000 0.031 0.000 0.656 210 D CB -1.533 39.292 40.800 0.042 0.000 1.050 210 D HN 0.427 nan 8.370 nan 0.000 0.426 211 L N -0.797 120.402 121.223 -0.041 0.000 2.664 211 L HA 0.261 4.600 4.340 -0.001 0.000 0.233 211 L C 0.946 177.744 176.870 -0.119 0.000 1.113 211 L CA -0.134 54.643 54.840 -0.106 0.000 0.896 211 L CB 0.151 42.117 42.059 -0.156 0.000 1.163 211 L HN 0.120 nan 8.230 nan 0.000 0.497 212 L N -0.025 121.163 121.223 -0.059 0.000 2.307 212 L HA 0.242 4.581 4.340 -0.001 0.000 0.282 212 L C 0.640 177.493 176.870 -0.029 0.000 1.051 212 L CA -0.511 54.306 54.840 -0.040 0.000 0.804 212 L CB 1.426 43.493 42.059 0.014 0.000 1.197 212 L HN -0.051 nan 8.230 nan 0.000 0.431 213 D N 0.581 120.962 120.400 -0.031 0.000 2.162 213 D HA -0.142 4.498 4.640 -0.001 0.000 0.203 213 D C 1.623 177.934 176.300 0.018 0.000 0.967 213 D CA 1.026 55.023 54.000 -0.004 0.000 0.840 213 D CB 0.390 41.193 40.800 0.004 0.000 0.972 213 D HN 0.645 nan 8.370 nan 0.000 0.482 214 E N 0.587 120.800 120.200 0.022 0.000 2.107 214 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 214 E C 0.083 176.702 176.600 0.032 0.000 0.982 214 E CA 0.782 57.200 56.400 0.030 0.000 0.809 214 E CB 0.281 30.002 29.700 0.034 0.000 0.756 214 E HN 0.040 nan 8.360 nan 0.000 0.459 215 K N 1.837 122.257 120.400 0.035 0.000 2.762 215 K HA 0.294 4.614 4.320 -0.001 0.000 0.180 215 K C -2.575 174.048 176.600 0.039 0.000 1.067 215 K CA -1.719 54.592 56.287 0.039 0.000 0.973 215 K CB 1.788 34.317 32.500 0.049 0.000 1.290 215 K HN 0.117 nan 8.250 nan 0.000 0.604 216 P HA -0.055 nan 4.420 nan 0.000 0.269 216 P C -0.241 177.084 177.300 0.042 0.000 1.209 216 P CA 0.324 63.444 63.100 0.033 0.000 0.776 216 P CB 0.848 32.568 31.700 0.034 0.000 0.876 217 Q N -2.065 117.763 119.800 0.047 0.000 2.481 217 Q HA -0.239 4.101 4.340 -0.001 0.000 0.258 217 Q C 0.255 176.295 176.000 0.067 0.000 0.961 217 Q CA 1.044 56.881 55.803 0.056 0.000 1.121 217 Q CB -2.095 26.671 28.738 0.047 0.000 1.503 217 Q HN 0.719 nan 8.270 nan 0.000 0.544 218 Q N 1.549 121.394 119.800 0.074 0.000 2.274 218 Q HA 0.235 4.574 4.340 -0.001 0.000 0.280 218 Q C 0.194 176.262 176.000 0.113 0.000 1.047 218 Q CA 0.481 56.336 55.803 0.086 0.000 0.907 218 Q CB 0.673 29.467 28.738 0.094 0.000 1.171 218 Q HN 0.318 nan 8.270 nan 0.000 0.381 219 S N 3.404 119.163 115.700 0.099 0.000 2.572 219 S HA 0.008 4.478 4.470 -0.001 0.000 0.279 219 S C 0.306 174.982 174.600 0.128 0.000 1.341 219 S CA -0.336 57.932 58.200 0.113 0.000 1.043 219 S CB 0.904 64.154 63.200 0.084 0.000 0.887 219 S HN 0.732 nan 8.310 nan 0.000 0.516 220 D N 2.287 122.784 120.400 0.162 0.000 2.104 220 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 220 D C 1.799 178.013 176.300 -0.143 0.000 0.994 220 D CA 1.891 55.919 54.000 0.047 0.000 0.830 220 D CB -0.423 40.446 40.800 0.114 0.000 0.959 220 D HN 0.855 nan 8.370 nan 0.000 0.452 221 E N -0.171 119.982 120.200 -0.078 0.000 2.160 221 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 221 E C 1.982 178.530 176.600 -0.086 0.000 0.991 221 E CA 1.360 57.679 56.400 -0.134 0.000 0.810 221 E CB -0.034 29.630 29.700 -0.060 0.000 0.742 221 E HN 0.227 nan 8.360 nan 0.000 0.466 222 T N 0.592 115.132 114.554 -0.022 0.000 2.674 222 T HA -0.222 4.128 4.350 -0.001 0.000 0.265 222 T C 1.881 176.582 174.700 0.001 0.000 1.039 222 T CA 1.679 63.780 62.100 0.002 0.000 1.150 222 T CB -0.198 68.691 68.868 0.036 0.000 0.864 222 T HN 0.286 nan 8.240 nan 0.000 0.427 223 E N 0.465 120.681 120.200 0.027 0.000 2.107 223 E HA -0.016 4.334 4.350 -0.001 0.000 0.191 223 E C 2.098 178.690 176.600 -0.014 0.000 0.982 223 E CA 0.673 57.112 56.400 0.065 0.000 0.809 223 E CB -0.212 29.627 29.700 0.232 0.000 0.756 223 E HN 0.420 nan 8.360 nan 0.000 0.459 224 L N -0.680 120.455 121.223 -0.146 0.000 2.095 224 L HA 0.113 4.453 4.340 -0.001 0.000 0.204 224 L C 1.873 178.652 176.870 -0.152 0.000 1.080 224 L CA 0.829 55.542 54.840 -0.212 0.000 0.759 224 L CB -0.225 41.580 42.059 -0.422 0.000 0.914 224 L HN 0.523 nan 8.230 nan 0.000 0.439 225 G N 0.330 109.049 108.800 -0.135 0.000 2.159 225 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.256 225 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.256 225 G C 0.128 174.957 174.900 -0.118 0.000 0.977 225 G CA 0.200 45.239 45.100 -0.102 0.000 0.652 225 G HN 0.291 nan 8.290 nan 0.000 0.531 226 I N 0.730 121.197 120.570 -0.172 0.000 2.769 226 I HA 0.516 4.686 4.170 -0.001 0.000 0.298 226 I C 0.566 176.550 176.117 -0.221 0.000 1.128 226 I CA -0.654 60.542 61.300 -0.173 0.000 1.031 226 I CB 2.269 40.152 38.000 -0.194 0.000 1.235 226 I HN 0.258 nan 8.210 nan 0.000 0.423 227 S N 2.721 118.327 115.700 -0.157 0.000 2.632 227 S HA 0.341 4.810 4.470 -0.001 0.000 0.271 227 S C 0.650 175.148 174.600 -0.169 0.000 1.260 227 S CA -0.309 57.810 58.200 -0.135 0.000 1.010 227 S CB 0.844 64.023 63.200 -0.036 0.000 0.965 227 S HN 0.577 nan 8.310 nan 0.000 0.534 228 Y N 0.408 120.693 120.300 -0.025 0.000 2.333 228 Y HA -0.101 4.449 4.550 -0.001 0.000 0.290 228 Y C 2.174 178.075 175.900 0.002 0.000 1.144 228 Y CA 1.452 59.547 58.100 -0.009 0.000 1.228 228 Y CB -0.073 38.388 38.460 0.002 0.000 0.985 228 Y HN 0.684 nan 8.280 nan 0.000 0.542 229 D N -0.032 120.441 120.400 0.122 0.000 2.149 229 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 229 D C 1.652 177.983 176.300 0.053 0.000 0.972 229 D CA 1.198 55.245 54.000 0.078 0.000 0.835 229 D CB -0.012 40.821 40.800 0.054 0.000 0.966 229 D HN 0.537 nan 8.370 nan 0.000 0.476 230 E N 0.377 120.591 120.200 0.023 0.000 2.107 230 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 230 E C 2.359 178.982 176.600 0.039 0.000 0.982 230 E CA 0.306 56.716 56.400 0.017 0.000 0.809 230 E CB 0.142 29.830 29.700 -0.020 0.000 0.756 230 E HN 0.285 nan 8.360 nan 0.000 0.459 231 I N 1.745 122.321 120.570 0.010 0.000 2.179 231 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 231 I C 1.777 177.972 176.117 0.130 0.000 1.088 231 I CA 1.058 62.379 61.300 0.036 0.000 1.357 231 I CB -0.237 37.754 38.000 -0.016 0.000 1.051 231 I HN 0.033 nan 8.210 nan 0.000 0.409 232 D N 0.825 121.301 120.400 0.127 0.000 2.117 232 D HA -0.168 4.472 4.640 -0.001 0.000 0.198 232 D C 1.780 178.130 176.300 0.084 0.000 0.982 232 D CA 1.182 55.248 54.000 0.111 0.000 0.828 232 D CB -0.405 40.450 40.800 0.091 0.000 0.967 232 D HN 0.278 nan 8.370 nan 0.000 0.464 233 D N -0.261 120.185 120.400 0.078 0.000 2.123 233 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 233 D C 1.935 178.269 176.300 0.056 0.000 0.992 233 D CA 0.707 54.738 54.000 0.052 0.000 0.833 233 D CB -0.496 40.334 40.800 0.049 0.000 0.954 233 D HN 0.301 nan 8.370 nan 0.000 0.455 234 Y N 1.320 121.609 120.300 -0.018 0.000 2.114 234 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 234 Y C 2.289 178.167 175.900 -0.036 0.000 1.143 234 Y CA 1.431 59.512 58.100 -0.032 0.000 1.135 234 Y CB -0.393 38.044 38.460 -0.040 0.000 0.980 234 Y HN -0.096 nan 8.280 nan 0.000 0.499 235 L N 0.042 121.345 121.223 0.132 0.000 2.131 235 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 235 L C 1.925 178.765 176.870 -0.049 0.000 1.092 235 L CA 1.649 56.513 54.840 0.040 0.000 0.759 235 L CB -0.498 41.627 42.059 0.109 0.000 0.903 235 L HN 0.290 nan 8.230 nan 0.000 0.435 236 E N -0.158 120.022 120.200 -0.033 0.000 2.511 236 E HA 0.022 4.371 4.350 -0.001 0.000 0.196 236 E C 1.292 177.842 176.600 -0.084 0.000 1.066 236 E CA 0.461 56.834 56.400 -0.045 0.000 0.871 236 E CB 0.109 29.797 29.700 -0.020 0.000 0.863 236 E HN 0.552 nan 8.360 nan 0.000 0.520 237 G N 2.087 110.798 108.800 -0.148 0.000 2.136 237 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.242 237 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.242 237 G C 0.006 174.830 174.900 -0.126 0.000 0.989 237 G CA 0.045 45.042 45.100 -0.171 0.000 0.682 237 G HN 0.168 nan 8.290 nan 0.000 0.522 238 K N 0.464 120.807 120.400 -0.094 0.000 2.237 238 K HA 0.370 4.690 4.320 -0.001 0.000 0.270 238 K C 0.462 177.029 176.600 -0.056 0.000 1.015 238 K CA -0.436 55.817 56.287 -0.056 0.000 0.949 238 K CB 1.042 33.526 32.500 -0.026 0.000 0.976 238 K HN 0.319 nan 8.250 nan 0.000 0.472 239 E N 2.406 122.583 120.200 -0.038 0.000 2.299 239 E HA 0.044 4.394 4.350 -0.001 0.000 0.272 239 E C -0.466 176.135 176.600 0.002 0.000 1.043 239 E CA -0.411 55.974 56.400 -0.024 0.000 0.895 239 E CB 0.576 30.264 29.700 -0.019 0.000 1.011 239 E HN 0.358 nan 8.360 nan 0.000 0.432 240 V N 0.890 120.821 119.914 0.028 0.000 3.177 240 V HA 0.531 4.650 4.120 -0.001 0.000 0.319 240 V C 0.120 176.240 176.094 0.044 0.000 1.125 240 V CA -1.033 61.298 62.300 0.052 0.000 1.029 240 V CB 1.787 33.678 31.823 0.113 0.000 1.119 240 V HN 0.535 nan 8.190 nan 0.000 0.452 241 S N 0.867 116.587 115.700 0.034 0.000 2.572 241 S HA 0.429 4.898 4.470 -0.001 0.000 0.279 241 S C 1.471 176.087 174.600 0.026 0.000 1.341 241 S CA 0.104 58.317 58.200 0.021 0.000 1.043 241 S CB 1.216 64.422 63.200 0.010 0.000 0.887 241 S HN 1.436 nan 8.310 nan 0.000 0.516 242 A N 2.746 125.577 122.820 0.019 0.000 2.024 242 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 242 A C 2.039 179.625 177.584 0.004 0.000 1.164 242 A CA 1.729 53.777 52.037 0.018 0.000 0.643 242 A CB -0.624 18.383 19.000 0.012 0.000 0.806 242 A HN 0.921 nan 8.150 nan 0.000 0.451 243 K N -0.728 119.669 120.400 -0.004 0.000 2.211 243 K HA -0.005 4.315 4.320 -0.001 0.000 0.203 243 K C 1.468 178.047 176.600 -0.036 0.000 1.050 243 K CA 1.454 57.730 56.287 -0.019 0.000 0.945 243 K CB -0.444 32.044 32.500 -0.019 0.000 0.732 243 K HN 0.189 nan 8.250 nan 0.000 0.451 244 V N 1.424 121.320 119.914 -0.030 0.000 2.302 244 V HA -0.172 3.948 4.120 -0.001 0.000 0.243 244 V C 2.280 178.302 176.094 -0.121 0.000 1.036 244 V CA 1.796 64.058 62.300 -0.063 0.000 1.020 244 V CB -0.233 31.580 31.823 -0.016 0.000 0.657 244 V HN 0.365 nan 8.190 nan 0.000 0.453 245 S N -0.412 115.264 115.700 -0.040 0.000 2.359 245 S HA -0.304 4.165 4.470 -0.001 0.000 0.223 245 S C 2.012 176.556 174.600 -0.094 0.000 1.039 245 S CA 2.137 60.313 58.200 -0.040 0.000 1.042 245 S CB -0.354 62.921 63.200 0.125 0.000 0.915 245 S HN 0.717 nan 8.310 nan 0.000 0.439 246 E N 0.947 121.119 120.200 -0.045 0.000 2.058 246 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 246 E C 2.172 178.733 176.600 -0.065 0.000 0.997 246 E CA 1.164 57.541 56.400 -0.039 0.000 0.801 246 E CB -0.272 29.415 29.700 -0.022 0.000 0.746 246 E HN 0.472 nan 8.360 nan 0.000 0.450 247 A N 1.031 123.798 122.820 -0.087 0.000 1.877 247 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 247 A C 2.255 179.765 177.584 -0.123 0.000 1.186 247 A CA 1.241 53.223 52.037 -0.093 0.000 0.620 247 A CB -0.716 18.226 19.000 -0.097 0.000 0.822 247 A HN 0.321 nan 8.150 nan 0.000 0.443 248 L N -0.774 120.319 121.223 -0.216 0.000 2.093 248 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 248 L C 2.583 179.339 176.870 -0.190 0.000 1.085 248 L CA 1.589 56.260 54.840 -0.281 0.000 0.755 248 L CB -0.565 41.142 42.059 -0.587 0.000 0.904 248 L HN 0.494 nan 8.230 nan 0.000 0.435 249 E N -0.050 120.044 120.200 -0.176 0.000 2.150 249 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 249 E C 2.080 178.713 176.600 0.054 0.000 0.985 249 E CA 0.882 57.262 56.400 -0.033 0.000 0.814 249 E CB 0.039 29.735 29.700 -0.006 0.000 0.752 249 E HN 0.353 nan 8.360 nan 0.000 0.466 250 K N 1.242 121.649 120.400 0.012 0.000 2.025 250 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 250 K C 2.283 178.907 176.600 0.039 0.000 1.049 250 K CA 1.108 57.411 56.287 0.027 0.000 0.933 250 K CB 0.052 32.552 32.500 0.001 0.000 0.714 250 K HN -0.148 nan 8.250 nan 0.000 0.438 251 R N -0.044 120.467 120.500 0.019 0.000 2.081 251 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 251 R C 2.159 178.492 176.300 0.056 0.000 1.131 251 R CA 1.715 57.827 56.100 0.020 0.000 0.960 251 R CB -1.011 29.283 30.300 -0.010 0.000 0.856 251 R HN 0.397 nan 8.270 nan 0.000 0.436 252 Y N 0.365 120.638 120.300 -0.046 0.000 2.145 252 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 252 Y C 2.205 178.105 175.900 -0.001 0.000 1.145 252 Y CA 2.246 60.328 58.100 -0.029 0.000 1.148 252 Y CB -0.381 38.066 38.460 -0.021 0.000 0.981 252 Y HN 0.097 nan 8.280 nan 0.000 0.507 253 S N 0.510 116.272 115.700 0.103 0.000 2.382 253 S HA -0.232 4.238 4.470 -0.001 0.000 0.228 253 S C 2.025 176.647 174.600 0.038 0.000 1.027 253 S CA 1.612 59.847 58.200 0.057 0.000 0.991 253 S CB -0.546 62.722 63.200 0.114 0.000 0.823 253 S HN 0.725 nan 8.310 nan 0.000 0.469 254 M N 1.634 121.257 119.600 0.040 0.000 2.492 254 M HA 0.033 4.512 4.480 -0.001 0.000 0.262 254 M C 1.347 177.696 176.300 0.081 0.000 1.090 254 M CA 1.514 56.857 55.300 0.072 0.000 1.110 254 M CB -0.624 32.010 32.600 0.057 0.000 1.407 254 M HN 0.232 nan 8.290 nan 0.000 0.470 255 T N -3.294 111.215 114.554 -0.075 0.000 3.134 255 T HA 0.212 4.562 4.350 -0.001 0.000 0.260 255 T C 1.130 175.585 174.700 -0.409 0.000 1.027 255 T CA 0.137 62.072 62.100 -0.273 0.000 0.913 255 T CB 0.118 68.808 68.868 -0.296 0.000 1.046 255 T HN 0.390 nan 8.240 nan 0.000 0.553 256 E N 2.798 122.835 120.200 -0.272 0.000 2.160 256 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 256 E C 2.030 178.342 176.600 -0.480 0.000 0.991 256 E CA 1.702 57.868 56.400 -0.391 0.000 0.810 256 E CB -0.514 29.065 29.700 -0.200 0.000 0.742 256 E HN 0.855 nan 8.360 nan 0.000 0.466 257 H N -0.091 118.860 119.070 -0.198 0.000 2.457 257 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 257 H C 1.313 176.543 175.328 -0.162 0.000 1.092 257 H CA 1.385 57.374 56.048 -0.099 0.000 1.309 257 H CB -0.100 29.759 29.762 0.162 0.000 1.382 257 H HN 0.154 nan 8.280 nan 0.000 0.535 258 K N 0.598 120.603 120.400 -0.658 0.000 2.365 258 K HA 0.085 4.404 4.320 -0.001 0.000 0.197 258 K C 1.679 178.204 176.600 -0.125 0.000 1.042 258 K CA 0.255 56.281 56.287 -0.434 0.000 0.987 258 K CB 0.361 32.441 32.500 -0.700 0.000 0.779 258 K HN 0.288 nan 8.250 nan 0.000 0.484 259 R N 0.211 120.574 120.500 -0.229 0.000 2.432 259 R HA 0.139 4.479 4.340 -0.001 0.000 0.260 259 R C 0.040 176.204 176.300 -0.227 0.000 0.935 259 R CA 0.071 56.078 56.100 -0.154 0.000 1.080 259 R CB 0.598 30.790 30.300 -0.181 0.000 1.155 259 R HN 0.046 nan 8.270 nan 0.000 0.531 260 Q N 0.148 119.770 119.800 -0.296 0.000 2.458 260 Q HA 0.339 4.679 4.340 -0.001 0.000 0.282 260 Q C -0.243 175.747 176.000 -0.016 0.000 1.106 260 Q CA -0.876 54.760 55.803 -0.279 0.000 0.814 260 Q CB 2.453 30.722 28.738 -0.781 0.000 1.425 260 Q HN -0.137 nan 8.270 nan 0.000 0.437 261 V N 2.046 122.016 119.914 0.093 0.000 3.185 261 V HA 0.113 4.233 4.120 -0.001 0.000 0.305 261 V C -1.948 174.304 176.094 0.263 0.000 1.090 261 V CA -1.023 61.383 62.300 0.176 0.000 1.107 261 V CB 0.215 32.136 31.823 0.164 0.000 1.061 261 V HN 0.656 nan 8.190 nan 0.000 0.480 262 P HA 0.089 nan 4.420 nan 0.000 0.264 262 P C -0.607 176.855 177.300 0.269 0.000 1.179 262 P CA 0.246 63.497 63.100 0.252 0.000 0.763 262 P CB 0.243 32.051 31.700 0.179 0.000 0.806 263 A N 2.838 125.802 122.820 0.239 0.000 2.425 263 A HA 0.489 4.809 4.320 -0.001 0.000 0.249 263 A C 0.575 178.140 177.584 -0.031 0.000 1.084 263 A CA 0.266 52.358 52.037 0.091 0.000 0.781 263 A CB -0.189 18.632 19.000 -0.299 0.000 1.019 263 A HN 0.582 nan 8.150 nan 0.000 0.490 264 S N 1.848 117.573 115.700 0.041 0.000 2.671 264 S HA 0.491 4.961 4.470 -0.001 0.000 0.299 264 S C 0.808 175.446 174.600 0.063 0.000 1.116 264 S CA -0.101 58.140 58.200 0.069 0.000 0.912 264 S CB 1.157 64.514 63.200 0.261 0.000 1.130 264 S HN 1.066 nan 8.310 nan 0.000 0.501 265 M N -0.466 119.080 119.600 -0.091 0.000 2.557 265 M HA 0.230 4.709 4.480 -0.001 0.000 0.259 265 M C -0.054 176.099 176.300 -0.246 0.000 1.086 265 M CA 1.341 56.554 55.300 -0.145 0.000 1.096 265 M CB -0.925 31.453 32.600 -0.371 0.000 1.424 265 M HN 0.555 nan 8.290 nan 0.000 0.488 266 F N 0.835 120.875 119.950 0.150 0.000 2.732 266 F HA 0.277 4.804 4.527 -0.001 0.000 0.303 266 F C 0.039 175.905 175.800 0.109 0.000 1.110 266 F CA -0.455 57.608 58.000 0.104 0.000 1.355 266 F CB -0.135 38.915 39.000 0.084 0.000 1.081 266 F HN 0.097 nan 8.300 nan 0.000 0.565 267 D N 0.364 120.933 120.400 0.281 0.000 2.168 267 D HA 0.123 4.763 4.640 -0.001 0.000 0.246 267 D C 0.492 176.698 176.300 -0.157 0.000 1.050 267 D CA -0.073 54.038 54.000 0.186 0.000 0.857 267 D CB 1.516 42.468 40.800 0.253 0.000 1.169 267 D HN 0.091 nan 8.370 nan 0.000 0.453 268 D N 1.168 121.449 120.400 -0.198 0.000 2.380 268 D HA -0.036 4.603 4.640 -0.001 0.000 0.212 268 D C 2.083 178.140 176.300 -0.406 0.000 1.021 268 D CA 0.037 53.801 54.000 -0.394 0.000 0.884 268 D CB 0.250 40.951 40.800 -0.166 0.000 1.001 268 D HN 0.652 nan 8.370 nan 0.000 0.506 269 W N 1.972 123.227 121.300 -0.077 0.000 2.336 269 W HA -0.162 4.497 4.660 -0.001 0.000 0.277 269 W C 1.409 177.940 176.519 0.020 0.000 1.211 269 W CA 0.523 57.867 57.345 -0.001 0.000 1.187 269 W CB -1.292 28.220 29.460 0.087 0.000 1.132 269 W HN 0.175 nan 8.180 nan 0.000 0.562 270 W N 1.955 122.899 121.300 -0.592 0.000 3.077 270 W HA 0.320 4.980 4.660 -0.000 0.000 0.266 270 W C 0.523 176.907 176.519 -0.224 0.000 1.300 270 W CA -0.355 56.684 57.345 -0.511 0.000 1.586 270 W CB -0.909 27.901 29.460 -1.084 0.000 1.103 270 W HN -0.260 nan 8.180 nan 0.000 0.652 271 K N 0.000 119.880 120.400 -0.867 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 271 K CA 0.000 55.868 56.287 -0.697 0.000 0.838 271 K CB 0.000 31.991 32.500 -0.849 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543