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 2j13_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYTNTPHNW GIXXXXXXXX XXAGKLYTDL LQKNGGFYLG DTKKKDIYLT DATA SEQUENCE FDNGYENGYT GKILDVLKEK KVPATFFVTG HYIKTQKDLL LRMKDEGHII DATA SEQUENCE GNHSWSHPDF TAVNDEKLRE ELTSVTEEIK KVTGQKEVKY VRPPRGVFSE DATA SEQUENCE RTLALTKEMG YYNVFWSLAF LDWXXXXXXX XXXXXXXXXX XIHPGSILLL DATA SEQUENCE HAISKDNAEA LAKIIDDLRE KGYHFKSLDD LVKSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.159 176.300 -0.236 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N 2.605 125.339 122.820 -0.143 0.000 2.302 2 A HA 0.776 5.096 4.320 0.000 0.000 0.295 2 A C -0.421 177.128 177.584 -0.059 0.000 1.235 2 A CA -0.424 51.545 52.037 -0.113 0.000 0.876 2 A CB -0.097 18.884 19.000 -0.032 0.000 1.133 2 A HN 1.284 nan 8.150 nan 0.000 0.533 3 Y N 1.464 121.783 120.300 0.032 0.000 2.597 3 Y HA 0.108 4.659 4.550 0.001 0.000 0.336 3 Y C 1.537 177.461 175.900 0.040 0.000 1.216 3 Y CA 0.611 58.737 58.100 0.044 0.000 1.463 3 Y CB 0.285 38.775 38.460 0.050 0.000 1.303 3 Y HN 0.651 nan 8.280 nan 0.000 0.576 4 T N 4.012 118.708 114.554 0.236 0.000 2.901 4 T HA 0.059 4.409 4.350 0.000 0.000 0.301 4 T C 0.836 175.599 174.700 0.104 0.000 1.012 4 T CA -0.511 61.670 62.100 0.136 0.000 1.135 4 T CB 0.243 69.188 68.868 0.129 0.000 0.936 4 T HN 0.552 nan 8.240 nan 0.000 0.539 5 N N 1.191 119.921 118.700 0.049 0.000 2.203 5 N HA 0.024 4.764 4.740 0.000 0.000 0.207 5 N C 0.794 176.265 175.510 -0.064 0.000 1.130 5 N CA 0.005 53.062 53.050 0.012 0.000 0.861 5 N CB 0.468 38.969 38.487 0.023 0.000 1.005 5 N HN 0.707 nan 8.380 nan 0.000 0.507 6 T N 1.690 116.181 114.554 -0.105 0.000 2.867 6 T HA 0.147 4.497 4.350 0.000 0.000 0.297 6 T C -2.579 171.846 174.700 -0.457 0.000 0.989 6 T CA -1.085 60.880 62.100 -0.225 0.000 1.159 6 T CB 0.943 69.692 68.868 -0.198 0.000 0.928 6 T HN -0.018 nan 8.240 nan 0.000 0.538 7 P HA 0.328 nan 4.420 nan 0.000 0.278 7 P C -0.738 176.147 177.300 -0.692 0.000 1.238 7 P CA -0.324 62.502 63.100 -0.457 0.000 0.794 7 P CB 0.549 32.115 31.700 -0.223 0.000 0.955 8 H N 1.110 119.862 119.070 -0.530 0.000 2.690 8 H HA 0.378 4.934 4.556 0.000 0.000 0.368 8 H C -0.125 174.917 175.328 -0.477 0.000 1.150 8 H CA -0.557 55.140 56.048 -0.584 0.000 1.174 8 H CB 1.658 30.736 29.762 -1.139 0.000 1.684 8 H HN 0.354 nan 8.280 nan 0.000 0.538 9 N N 1.405 120.096 118.700 -0.015 0.000 2.425 9 N HA -0.006 4.734 4.740 0.000 0.000 0.268 9 N C -0.114 175.522 175.510 0.211 0.000 0.991 9 N CA -0.487 52.633 53.050 0.117 0.000 0.931 9 N CB 1.612 40.173 38.487 0.124 0.000 1.130 9 N HN 0.526 nan 8.380 nan 0.000 0.493 10 W N 2.719 124.083 121.300 0.107 0.000 2.223 10 W HA 0.384 5.044 4.660 0.001 0.000 0.334 10 W C -0.183 176.305 176.519 -0.052 0.000 1.334 10 W CA 0.133 57.416 57.345 -0.104 0.000 1.246 10 W CB 0.651 29.829 29.460 -0.470 0.000 1.184 10 W HN 0.520 nan 8.180 nan 0.000 0.563 11 G N 2.655 110.849 108.800 -1.009 0.000 2.673 11 G HA2 0.718 4.679 3.960 0.000 0.000 0.292 11 G HA3 0.718 4.679 3.960 0.000 0.000 0.292 11 G C -1.876 172.457 174.900 -0.946 0.000 1.450 11 G CA -0.209 44.489 45.100 -0.670 0.000 0.837 11 G HN 1.059 nan 8.290 nan 0.000 0.505 24 G N -1.662 106.987 108.800 -0.250 0.000 2.587 24 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 24 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 24 G C 0.409 175.228 174.900 -0.134 0.000 1.236 24 G CA 0.664 45.622 45.100 -0.236 0.000 0.820 24 G HN 1.462 nan 8.290 nan 0.000 0.645 25 K N -0.140 120.201 120.400 -0.098 0.000 2.057 25 K HA 0.265 4.585 4.320 0.000 0.000 0.206 25 K C 2.736 179.334 176.600 -0.002 0.000 1.050 25 K CA 2.458 58.726 56.287 -0.031 0.000 0.935 25 K CB -0.490 31.993 32.500 -0.027 0.000 0.715 25 K HN 1.565 nan 8.250 nan 0.000 0.439 26 L N -0.194 121.008 121.223 -0.036 0.000 1.970 26 L HA -0.098 4.243 4.340 0.000 0.000 0.212 26 L C 2.482 179.445 176.870 0.154 0.000 1.071 26 L CA 2.009 56.866 54.840 0.028 0.000 0.751 26 L CB -0.664 41.374 42.059 -0.034 0.000 0.889 26 L HN 0.504 nan 8.230 nan 0.000 0.432 27 Y N 0.237 120.471 120.300 -0.110 0.000 2.114 27 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 27 Y C 2.720 178.615 175.900 -0.009 0.000 1.143 27 Y CA 1.471 59.534 58.100 -0.061 0.000 1.135 27 Y CB -1.678 36.672 38.460 -0.185 0.000 0.980 27 Y HN 0.240 nan 8.280 nan 0.000 0.499 28 T N -0.139 114.512 114.554 0.162 0.000 2.624 28 T HA -0.250 4.101 4.350 0.000 0.000 0.268 28 T C 1.607 176.389 174.700 0.136 0.000 1.041 28 T CA 1.979 64.175 62.100 0.161 0.000 1.159 28 T CB -0.457 68.490 68.868 0.131 0.000 0.863 28 T HN 0.220 nan 8.240 nan 0.000 0.434 29 D N 0.402 120.867 120.400 0.108 0.000 2.194 29 D HA 0.065 4.705 4.640 0.000 0.000 0.204 29 D C 2.119 178.480 176.300 0.101 0.000 0.964 29 D CA 0.357 54.416 54.000 0.097 0.000 0.846 29 D CB -0.308 40.540 40.800 0.080 0.000 0.962 29 D HN 0.288 nan 8.370 nan 0.000 0.490 30 L N -0.274 121.015 121.223 0.110 0.000 2.012 30 L HA -0.211 4.129 4.340 0.000 0.000 0.210 30 L C 2.267 179.172 176.870 0.059 0.000 1.073 30 L CA 0.667 55.571 54.840 0.107 0.000 0.748 30 L CB -0.242 41.911 42.059 0.157 0.000 0.891 30 L HN 0.118 nan 8.230 nan 0.000 0.431 31 L N -0.770 120.470 121.223 0.028 0.000 2.027 31 L HA -0.224 4.117 4.340 0.000 0.000 0.206 31 L C 2.599 179.525 176.870 0.094 0.000 1.074 31 L CA 1.577 56.427 54.840 0.017 0.000 0.745 31 L CB -0.891 41.173 42.059 0.008 0.000 0.898 31 L HN 0.291 nan 8.230 nan 0.000 0.433 32 Q N 0.174 120.044 119.800 0.116 0.000 2.077 32 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 32 Q C 1.878 177.941 176.000 0.106 0.000 0.989 32 Q CA 2.013 57.888 55.803 0.121 0.000 0.853 32 Q CB 0.015 28.819 28.738 0.110 0.000 0.907 32 Q HN 0.476 nan 8.270 nan 0.000 0.418 33 K N -0.354 120.102 120.400 0.094 0.000 2.418 33 K HA 0.041 4.361 4.320 0.000 0.000 0.195 33 K C 0.386 177.034 176.600 0.080 0.000 1.035 33 K CA 0.415 56.755 56.287 0.088 0.000 1.003 33 K CB 0.309 32.864 32.500 0.093 0.000 0.793 33 K HN 0.207 nan 8.250 nan 0.000 0.494 34 N N 0.360 119.104 118.700 0.073 0.000 2.497 34 N HA 0.073 4.813 4.740 0.000 0.000 0.284 34 N C -0.124 175.420 175.510 0.058 0.000 1.459 34 N CA 0.251 53.330 53.050 0.048 0.000 0.899 34 N CB 1.646 40.146 38.487 0.022 0.000 1.316 34 N HN 0.260 nan 8.380 nan 0.000 0.500 35 G N 0.347 109.206 108.800 0.099 0.000 2.221 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.265 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.265 35 G C 0.302 175.333 174.900 0.218 0.000 1.041 35 G CA 0.156 45.347 45.100 0.151 0.000 0.807 35 G HN 0.556 nan 8.290 nan 0.000 0.502 36 G N -0.700 108.203 108.800 0.171 0.000 2.453 36 G HA2 1.006 4.966 3.960 0.000 0.000 0.323 36 G HA3 1.006 4.966 3.960 0.000 0.000 0.323 36 G C -0.578 174.435 174.900 0.189 0.000 1.198 36 G CA -0.545 44.599 45.100 0.073 0.000 0.959 36 G HN 1.340 nan 8.290 nan 0.000 0.482 37 F N -0.980 119.009 119.950 0.065 0.000 2.668 37 F HA 0.609 5.136 4.527 0.000 0.000 0.309 37 F C -0.270 175.557 175.800 0.045 0.000 1.117 37 F CA -1.589 56.435 58.000 0.040 0.000 0.951 37 F CB 1.510 40.480 39.000 -0.050 0.000 1.323 37 F HN 0.565 nan 8.300 nan 0.000 0.451 38 Y N 0.138 120.522 120.300 0.140 0.000 2.590 38 Y HA 0.729 5.279 4.550 0.001 0.000 0.263 38 Y C -1.392 174.617 175.900 0.181 0.000 1.069 38 Y CA -0.820 57.315 58.100 0.058 0.000 1.242 38 Y CB 0.250 38.708 38.460 -0.003 0.000 1.357 38 Y HN 0.487 nan 8.280 nan 0.000 0.556 39 L N 0.513 121.558 121.223 -0.298 0.000 2.424 39 L HA 0.798 5.138 4.340 0.000 0.000 0.258 39 L C 0.364 177.113 176.870 -0.202 0.000 0.995 39 L CA -1.064 53.605 54.840 -0.285 0.000 0.821 39 L CB 2.385 44.126 42.059 -0.530 0.000 1.383 39 L HN 0.256 nan 8.230 nan 0.000 0.410 40 G N -0.726 108.002 108.800 -0.119 0.000 2.606 40 G HA2 0.171 4.131 3.960 0.000 0.000 0.262 40 G HA3 0.171 4.131 3.960 0.000 0.000 0.262 40 G C -0.948 173.920 174.900 -0.053 0.000 1.394 40 G CA -0.276 44.739 45.100 -0.142 0.000 1.044 40 G HN 0.557 nan 8.290 nan 0.000 0.553 41 D N -0.334 120.060 120.400 -0.009 0.000 2.434 41 D HA 0.134 4.774 4.640 0.000 0.000 0.252 41 D C 1.728 178.039 176.300 0.017 0.000 1.185 41 D CA 0.344 54.340 54.000 -0.006 0.000 0.886 41 D CB 0.945 41.747 40.800 0.004 0.000 1.148 41 D HN 0.286 nan 8.370 nan 0.000 0.483 42 T N 0.549 115.105 114.554 0.002 0.000 3.129 42 T HA -0.046 4.304 4.350 0.000 0.000 0.251 42 T C 1.252 175.961 174.700 0.015 0.000 1.117 42 T CA 0.242 62.353 62.100 0.018 0.000 1.034 42 T CB -0.137 68.736 68.868 0.009 0.000 0.968 42 T HN 0.540 nan 8.240 nan 0.000 0.526 43 K N 0.704 121.106 120.400 0.002 0.000 2.358 43 K HA 0.289 4.610 4.320 0.000 0.000 0.197 43 K C 0.125 176.711 176.600 -0.022 0.000 1.025 43 K CA -0.412 55.870 56.287 -0.008 0.000 1.104 43 K CB 0.363 32.858 32.500 -0.007 0.000 0.855 43 K HN 0.176 nan 8.250 nan 0.000 0.531 44 K N 0.960 121.347 120.400 -0.020 0.000 2.375 44 K HA 0.297 4.617 4.320 0.000 0.000 0.249 44 K C -0.635 175.915 176.600 -0.084 0.000 0.942 44 K CA -0.791 55.473 56.287 -0.039 0.000 0.806 44 K CB 2.120 34.621 32.500 0.001 0.000 1.227 44 K HN -0.127 nan 8.250 nan 0.000 0.430 45 K N 1.740 122.024 120.400 -0.194 0.000 3.100 45 K HA 0.092 4.412 4.320 0.000 0.000 0.256 45 K C -0.851 175.584 176.600 -0.275 0.000 1.146 45 K CA 0.054 56.119 56.287 -0.369 0.000 1.233 45 K CB -0.023 32.019 32.500 -0.763 0.000 1.226 45 K HN 0.433 nan 8.250 nan 0.000 0.442 46 D N 1.802 122.122 120.400 -0.133 0.000 2.210 46 D HA 0.283 4.923 4.640 0.000 0.000 0.249 46 D C 0.299 176.371 176.300 -0.380 0.000 1.078 46 D CA -0.242 53.627 54.000 -0.217 0.000 0.875 46 D CB 1.160 41.877 40.800 -0.138 0.000 1.175 46 D HN 0.226 nan 8.370 nan 0.000 0.440 47 I N -1.738 118.444 120.570 -0.647 0.000 3.042 47 I HA 0.608 4.778 4.170 0.000 0.000 0.310 47 I C -1.462 174.132 176.117 -0.871 0.000 1.117 47 I CA -1.120 59.787 61.300 -0.655 0.000 1.003 47 I CB 2.072 39.788 38.000 -0.473 0.000 1.228 47 I HN 0.086 nan 8.210 nan 0.000 0.443 48 Y N 3.379 123.665 120.300 -0.023 0.000 2.322 48 Y HA 0.549 5.099 4.550 -0.000 0.000 0.324 48 Y C -0.601 175.318 175.900 0.032 0.000 1.027 48 Y CA -0.649 57.471 58.100 0.032 0.000 1.179 48 Y CB 1.699 40.165 38.460 0.010 0.000 1.136 48 Y HN 0.335 nan 8.280 nan 0.000 0.449 49 L N 4.366 125.685 121.223 0.161 0.000 2.305 49 L HA 0.609 4.949 4.340 0.000 0.000 0.281 49 L C 0.258 177.043 176.870 -0.142 0.000 1.085 49 L CA -0.213 54.620 54.840 -0.012 0.000 0.813 49 L CB 1.309 43.364 42.059 -0.006 0.000 1.157 49 L HN 0.783 nan 8.230 nan 0.000 0.436 50 T N -0.499 113.851 114.554 -0.340 0.000 2.896 50 T HA 0.710 5.060 4.350 0.000 0.000 0.297 50 T C -0.843 173.425 174.700 -0.720 0.000 1.108 50 T CA -0.675 61.220 62.100 -0.342 0.000 1.004 50 T CB 1.784 70.647 68.868 -0.008 0.000 1.159 50 T HN 0.164 nan 8.240 nan 0.000 0.499 51 F N 0.112 119.834 119.950 -0.379 0.000 2.588 51 F HA 0.588 5.115 4.527 0.000 0.000 0.310 51 F C -0.595 175.078 175.800 -0.212 0.000 1.082 51 F CA -0.908 56.877 58.000 -0.358 0.000 0.929 51 F CB 2.172 40.928 39.000 -0.407 0.000 1.254 51 F HN 0.504 nan 8.300 nan 0.000 0.455 52 D N 1.405 121.751 120.400 -0.090 0.000 2.192 52 D HA 0.297 4.938 4.640 0.000 0.000 0.246 52 D C -0.728 175.502 176.300 -0.116 0.000 1.042 52 D CA -0.451 53.434 54.000 -0.192 0.000 0.847 52 D CB 1.329 41.876 40.800 -0.421 0.000 1.186 52 D HN 0.420 nan 8.370 nan 0.000 0.461 53 N N 1.189 119.777 118.700 -0.187 0.000 2.841 53 N HA 0.223 4.964 4.740 0.000 0.000 0.257 53 N C 0.422 175.756 175.510 -0.294 0.000 1.396 53 N CA -0.219 52.596 53.050 -0.391 0.000 0.823 53 N CB 1.785 39.724 38.487 -0.914 0.000 1.162 53 N HN 0.465 nan 8.380 nan 0.000 0.503 54 G N 0.052 108.760 108.800 -0.152 0.000 2.921 54 G HA2 0.076 4.036 3.960 0.000 0.000 0.213 54 G HA3 0.076 4.036 3.960 0.000 0.000 0.213 54 G C -0.255 174.504 174.900 -0.234 0.000 1.143 54 G CA 0.489 45.431 45.100 -0.263 0.000 0.764 54 G HN 0.271 nan 8.290 nan 0.000 0.542 55 Y N -0.751 119.667 120.300 0.197 0.000 2.524 55 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 55 Y C -0.919 175.158 175.900 0.295 0.000 1.005 55 Y CA -2.139 56.092 58.100 0.220 0.000 1.025 55 Y CB 2.093 40.615 38.460 0.103 0.000 1.275 55 Y HN -0.075 nan 8.280 nan 0.000 0.460 56 E N 0.929 121.369 120.200 0.399 0.000 2.092 56 E HA 0.369 4.719 4.350 0.000 0.000 0.271 56 E C -0.700 175.980 176.600 0.134 0.000 0.919 56 E CA -0.131 56.425 56.400 0.259 0.000 0.760 56 E CB 0.530 30.266 29.700 0.061 0.000 1.106 56 E HN 0.630 nan 8.360 nan 0.000 0.408 57 N N 2.858 121.639 118.700 0.134 0.000 2.422 57 N HA 0.182 4.922 4.740 0.000 0.000 0.181 57 N C 0.688 176.105 175.510 -0.155 0.000 1.080 57 N CA 0.602 53.701 53.050 0.081 0.000 0.893 57 N CB 0.706 39.334 38.487 0.234 0.000 0.973 57 N HN 0.673 nan 8.380 nan 0.000 0.456 58 G N -0.663 107.993 108.800 -0.241 0.000 2.168 58 G HA2 -0.251 3.709 3.960 0.000 0.000 0.197 58 G HA3 -0.251 3.709 3.960 0.000 0.000 0.197 58 G C 0.025 174.497 174.900 -0.713 0.000 0.997 58 G CA -0.200 44.599 45.100 -0.502 0.000 0.658 58 G HN 0.367 nan 8.290 nan 0.000 0.513 59 Y N 0.169 120.485 120.300 0.026 0.000 2.500 59 Y HA 0.273 4.824 4.550 0.000 0.000 0.246 59 Y C 2.481 178.375 175.900 -0.009 0.000 1.146 59 Y CA 0.732 58.840 58.100 0.014 0.000 1.230 59 Y CB 0.131 38.609 38.460 0.030 0.000 1.214 59 Y HN 0.181 nan 8.280 nan 0.000 0.526 60 T N -0.491 114.103 114.554 0.068 0.000 2.833 60 T HA -0.167 4.183 4.350 0.000 0.000 0.269 60 T C 2.319 176.984 174.700 -0.058 0.000 1.054 60 T CA 1.688 63.783 62.100 -0.008 0.000 1.135 60 T CB -0.554 68.315 68.868 0.002 0.000 0.869 60 T HN 0.611 nan 8.240 nan 0.000 0.466 61 G N 1.514 110.289 108.800 -0.041 0.000 2.422 61 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 61 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 61 G C 1.611 176.503 174.900 -0.013 0.000 1.146 61 G CA 0.612 45.685 45.100 -0.046 0.000 0.769 61 G HN 0.433 nan 8.290 nan 0.000 0.547 62 K N -0.173 120.245 120.400 0.030 0.000 2.097 62 K HA 0.077 4.397 4.320 0.000 0.000 0.205 62 K C 2.377 178.994 176.600 0.029 0.000 1.050 62 K CA 0.540 56.859 56.287 0.053 0.000 0.938 62 K CB -0.120 32.452 32.500 0.120 0.000 0.718 62 K HN 0.162 nan 8.250 nan 0.000 0.442 63 I N 1.412 121.987 120.570 0.008 0.000 2.163 63 I HA -0.275 3.895 4.170 0.000 0.000 0.243 63 I C 2.219 178.311 176.117 -0.042 0.000 1.085 63 I CA 1.597 62.870 61.300 -0.044 0.000 1.347 63 I CB -0.856 37.033 38.000 -0.185 0.000 1.044 63 I HN 0.194 nan 8.210 nan 0.000 0.408 64 L N 0.206 121.393 121.223 -0.060 0.000 2.083 64 L HA -0.236 4.105 4.340 0.000 0.000 0.209 64 L C 2.234 179.122 176.870 0.030 0.000 1.083 64 L CA 1.209 56.033 54.840 -0.027 0.000 0.752 64 L CB -0.588 41.421 42.059 -0.083 0.000 0.899 64 L HN 0.221 nan 8.230 nan 0.000 0.433 65 D N -0.388 120.019 120.400 0.013 0.000 2.097 65 D HA -0.160 4.481 4.640 0.000 0.000 0.195 65 D C 2.332 178.649 176.300 0.027 0.000 0.989 65 D CA 1.196 55.209 54.000 0.022 0.000 0.827 65 D CB -0.277 40.533 40.800 0.016 0.000 0.966 65 D HN 0.092 nan 8.370 nan 0.000 0.456 66 V N 1.188 121.117 119.914 0.024 0.000 2.287 66 V HA -0.230 3.890 4.120 0.000 0.000 0.248 66 V C 2.676 178.784 176.094 0.023 0.000 1.053 66 V CA 1.236 63.547 62.300 0.019 0.000 1.027 66 V CB -0.539 31.294 31.823 0.016 0.000 0.646 66 V HN 0.203 nan 8.190 nan 0.000 0.447 67 L N -0.239 121.014 121.223 0.050 0.000 2.083 67 L HA -0.216 4.125 4.340 0.000 0.000 0.209 67 L C 2.581 179.515 176.870 0.107 0.000 1.083 67 L CA 1.874 56.770 54.840 0.093 0.000 0.752 67 L CB -0.625 41.546 42.059 0.186 0.000 0.899 67 L HN 0.342 nan 8.230 nan 0.000 0.433 68 K N 0.382 120.841 120.400 0.100 0.000 2.057 68 K HA -0.227 4.093 4.320 0.000 0.000 0.206 68 K C 2.104 178.722 176.600 0.030 0.000 1.050 68 K CA 1.397 57.721 56.287 0.063 0.000 0.935 68 K CB -0.003 32.529 32.500 0.053 0.000 0.715 68 K HN 0.258 nan 8.250 nan 0.000 0.439 69 E N 0.479 120.694 120.200 0.024 0.000 2.051 69 E HA -0.188 4.162 4.350 0.000 0.000 0.192 69 E C 1.226 177.830 176.600 0.006 0.000 0.991 69 E CA 1.150 57.558 56.400 0.012 0.000 0.799 69 E CB 0.238 29.943 29.700 0.010 0.000 0.748 69 E HN 0.119 nan 8.360 nan 0.000 0.449 70 K N 0.437 120.835 120.400 -0.002 0.000 2.426 70 K HA 0.025 4.345 4.320 0.000 0.000 0.193 70 K C 0.103 176.696 176.600 -0.012 0.000 1.028 70 K CA 0.053 56.329 56.287 -0.019 0.000 1.047 70 K CB 0.417 32.880 32.500 -0.062 0.000 0.821 70 K HN 0.003 nan 8.250 nan 0.000 0.513 71 K N 0.682 121.086 120.400 0.006 0.000 3.419 71 K HA -0.134 4.187 4.320 0.000 0.000 0.272 71 K C -0.732 175.880 176.600 0.020 0.000 0.973 71 K CA 0.310 56.606 56.287 0.014 0.000 0.749 71 K CB -2.306 30.202 32.500 0.013 0.000 1.403 71 K HN -0.045 nan 8.250 nan 0.000 0.456 72 V N 2.248 122.175 119.914 0.022 0.000 2.448 72 V HA 0.352 4.472 4.120 0.000 0.000 0.295 72 V C -1.679 174.507 176.094 0.153 0.000 1.025 72 V CA -1.568 60.736 62.300 0.007 0.000 0.859 72 V CB 2.057 33.749 31.823 -0.219 0.000 0.988 72 V HN 0.164 nan 8.190 nan 0.000 0.431 73 P HA 0.615 nan 4.420 nan 0.000 0.282 73 P C -0.944 176.527 177.300 0.285 0.000 1.249 73 P CA -0.267 62.998 63.100 0.275 0.000 0.806 73 P CB 1.968 33.772 31.700 0.173 0.000 0.984 74 A N 1.694 124.743 122.820 0.382 0.000 2.566 74 A HA 0.711 5.032 4.320 0.000 0.000 0.292 74 A C -0.733 176.851 177.584 0.000 0.000 1.112 74 A CA -0.494 51.575 52.037 0.053 0.000 0.707 74 A CB 1.092 19.982 19.000 -0.184 0.000 1.302 74 A HN 0.408 nan 8.150 nan 0.000 0.409 75 T N 1.248 115.692 114.554 -0.183 0.000 2.794 75 T HA 0.593 4.944 4.350 0.000 0.000 0.280 75 T C -1.206 173.205 174.700 -0.481 0.000 0.987 75 T CA 0.286 62.221 62.100 -0.275 0.000 0.993 75 T CB 0.015 68.625 68.868 -0.431 0.000 0.939 75 T HN 0.304 nan 8.240 nan 0.000 0.449 76 F N 2.822 122.626 119.950 -0.244 0.000 2.361 76 F HA 0.475 5.002 4.527 0.000 0.000 0.364 76 F C -0.223 175.382 175.800 -0.325 0.000 1.117 76 F CA -1.195 56.687 58.000 -0.198 0.000 1.071 76 F CB 0.590 39.485 39.000 -0.175 0.000 1.188 76 F HN 0.492 nan 8.300 nan 0.000 0.464 77 F N 3.954 123.888 119.950 -0.026 0.000 2.404 77 F HA 0.413 4.941 4.527 0.002 0.000 0.359 77 F C 0.322 176.069 175.800 -0.088 0.000 1.134 77 F CA -0.885 57.070 58.000 -0.076 0.000 1.160 77 F CB 0.603 39.454 39.000 -0.249 0.000 1.186 77 F HN 0.211 nan 8.300 nan 0.000 0.526 78 V N 0.755 120.742 119.914 0.122 0.000 2.612 78 V HA 0.785 4.906 4.120 0.000 0.000 0.301 78 V C 0.112 176.291 176.094 0.141 0.000 1.046 78 V CA -0.630 61.694 62.300 0.040 0.000 0.946 78 V CB 1.272 33.108 31.823 0.022 0.000 1.003 78 V HN 0.707 nan 8.190 nan 0.000 0.459 79 T N 1.217 115.829 114.554 0.096 0.000 2.897 79 T HA 0.572 4.922 4.350 0.000 0.000 0.278 79 T C 1.337 175.936 174.700 -0.168 0.000 0.981 79 T CA 0.075 62.186 62.100 0.019 0.000 0.973 79 T CB 1.179 70.037 68.868 -0.015 0.000 1.092 79 T HN 1.200 nan 8.240 nan 0.000 0.543 80 G N -0.556 107.918 108.800 -0.542 0.000 2.422 80 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 80 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 80 G C 1.355 175.754 174.900 -0.834 0.000 1.146 80 G CA 1.144 45.414 45.100 -1.383 0.000 0.769 80 G HN 1.016 nan 8.290 nan 0.000 0.547 81 H N -1.146 117.592 119.070 -0.554 0.000 2.353 81 H HA -0.124 4.432 4.556 0.001 0.000 0.300 81 H C 2.107 177.342 175.328 -0.155 0.000 1.090 81 H CA 1.757 57.646 56.048 -0.265 0.000 1.327 81 H CB -0.317 29.355 29.762 -0.150 0.000 1.383 81 H HN 0.368 nan 8.280 nan 0.000 0.508 82 Y N 0.306 120.493 120.300 -0.189 0.000 2.145 82 Y HA -0.167 4.382 4.550 -0.000 0.000 0.286 82 Y C 2.363 178.146 175.900 -0.194 0.000 1.145 82 Y CA 1.942 59.940 58.100 -0.171 0.000 1.148 82 Y CB -0.306 38.110 38.460 -0.073 0.000 0.981 82 Y HN 0.226 nan 8.280 nan 0.000 0.507 83 I N 0.039 120.594 120.570 -0.025 0.000 2.163 83 I HA -0.360 3.811 4.170 0.000 0.000 0.243 83 I C 2.243 178.285 176.117 -0.125 0.000 1.085 83 I CA 1.451 62.724 61.300 -0.047 0.000 1.347 83 I CB -0.371 37.614 38.000 -0.025 0.000 1.044 83 I HN 0.146 nan 8.210 nan 0.000 0.408 84 K N 0.229 120.521 120.400 -0.179 0.000 2.148 84 K HA -0.096 4.224 4.320 0.000 0.000 0.204 84 K C 2.020 178.506 176.600 -0.191 0.000 1.050 84 K CA 1.945 58.157 56.287 -0.126 0.000 0.942 84 K CB -0.549 31.901 32.500 -0.083 0.000 0.724 84 K HN 0.494 nan 8.250 nan 0.000 0.446 85 T N -1.876 112.479 114.554 -0.332 0.000 3.044 85 T HA 0.103 4.453 4.350 0.000 0.000 0.250 85 T C 0.889 175.374 174.700 -0.359 0.000 1.081 85 T CA -0.025 61.860 62.100 -0.357 0.000 1.040 85 T CB 0.344 68.905 68.868 -0.511 0.000 0.962 85 T HN -0.093 nan 8.240 nan 0.000 0.506 86 Q N 0.594 120.144 119.800 -0.415 0.000 2.366 86 Q HA 0.346 4.686 4.340 0.000 0.000 0.356 86 Q C 0.835 176.688 176.000 -0.245 0.000 0.866 86 Q CA -0.175 55.376 55.803 -0.421 0.000 1.109 86 Q CB 1.151 29.388 28.738 -0.836 0.000 1.361 86 Q HN 0.501 nan 8.270 nan 0.000 0.404 87 K N 0.850 121.155 120.400 -0.158 0.000 2.074 87 K HA -0.208 4.112 4.320 0.000 0.000 0.209 87 K C 0.646 177.203 176.600 -0.072 0.000 1.048 87 K CA 1.868 58.103 56.287 -0.086 0.000 0.926 87 K CB 0.421 32.884 32.500 -0.062 0.000 0.713 87 K HN 0.105 nan 8.250 nan 0.000 0.444 88 D N 0.676 121.024 120.400 -0.087 0.000 2.117 88 D HA -0.134 4.506 4.640 0.000 0.000 0.198 88 D C 2.002 178.258 176.300 -0.074 0.000 0.982 88 D CA 0.928 54.886 54.000 -0.071 0.000 0.828 88 D CB -0.109 40.648 40.800 -0.072 0.000 0.967 88 D HN 0.245 nan 8.370 nan 0.000 0.464 89 L N 0.337 121.504 121.223 -0.094 0.000 2.056 89 L HA -0.137 4.203 4.340 0.000 0.000 0.207 89 L C 2.421 179.240 176.870 -0.085 0.000 1.078 89 L CA 0.383 55.168 54.840 -0.093 0.000 0.749 89 L CB -0.205 41.808 42.059 -0.076 0.000 0.901 89 L HN 0.096 nan 8.230 nan 0.000 0.433 90 L N -0.221 120.981 121.223 -0.036 0.000 2.012 90 L HA -0.250 4.091 4.340 0.000 0.000 0.210 90 L C 2.500 179.353 176.870 -0.029 0.000 1.073 90 L CA 1.968 56.799 54.840 -0.015 0.000 0.748 90 L CB -0.944 41.130 42.059 0.025 0.000 0.891 90 L HN 0.324 nan 8.230 nan 0.000 0.431 91 L N -1.102 120.104 121.223 -0.028 0.000 2.093 91 L HA -0.196 4.144 4.340 0.000 0.000 0.208 91 L C 2.778 179.634 176.870 -0.024 0.000 1.085 91 L CA 0.889 55.718 54.840 -0.019 0.000 0.755 91 L CB -0.422 41.625 42.059 -0.019 0.000 0.904 91 L HN 0.243 nan 8.230 nan 0.000 0.435 92 R N -0.347 120.126 120.500 -0.045 0.000 2.081 92 R HA -0.156 4.185 4.340 0.000 0.000 0.235 92 R C 2.312 178.601 176.300 -0.018 0.000 1.131 92 R CA 1.460 57.536 56.100 -0.040 0.000 0.960 92 R CB -0.358 29.901 30.300 -0.068 0.000 0.856 92 R HN 0.355 nan 8.270 nan 0.000 0.436 93 M N 0.354 119.911 119.600 -0.072 0.000 2.080 93 M HA -0.205 4.275 4.480 0.000 0.000 0.260 93 M C 2.302 178.658 176.300 0.093 0.000 1.068 93 M CA 1.655 56.944 55.300 -0.019 0.000 1.109 93 M CB -0.231 32.255 32.600 -0.190 0.000 1.342 93 M HN -0.100 nan 8.290 nan 0.000 0.405 94 K N 0.726 121.150 120.400 0.040 0.000 2.025 94 K HA -0.145 4.175 4.320 0.000 0.000 0.207 94 K C 1.306 177.916 176.600 0.016 0.000 1.049 94 K CA 1.811 58.123 56.287 0.040 0.000 0.933 94 K CB -0.344 32.175 32.500 0.030 0.000 0.714 94 K HN 0.189 nan 8.250 nan 0.000 0.438 95 D N 0.668 121.071 120.400 0.005 0.000 2.219 95 D HA -0.098 4.543 4.640 0.000 0.000 0.205 95 D C 0.650 176.935 176.300 -0.025 0.000 0.970 95 D CA 1.031 55.026 54.000 -0.007 0.000 0.851 95 D CB 0.061 40.856 40.800 -0.007 0.000 0.943 95 D HN 0.492 nan 8.370 nan 0.000 0.488 96 E N -0.567 119.614 120.200 -0.031 0.000 2.419 96 E HA 0.333 4.683 4.350 0.000 0.000 0.190 96 E C 0.768 177.190 176.600 -0.297 0.000 1.040 96 E CA 0.018 56.364 56.400 -0.090 0.000 0.900 96 E CB 0.596 30.294 29.700 -0.004 0.000 1.054 96 E HN 0.191 nan 8.360 nan 0.000 0.462 97 G N 1.747 110.409 108.800 -0.230 0.000 2.131 97 G HA2 -0.208 3.752 3.960 0.000 0.000 0.223 97 G HA3 -0.208 3.752 3.960 0.000 0.000 0.223 97 G C 0.018 174.745 174.900 -0.289 0.000 0.990 97 G CA -0.309 44.648 45.100 -0.239 0.000 0.671 97 G HN 0.334 nan 8.290 nan 0.000 0.521 98 H N -0.711 118.418 119.070 0.098 0.000 2.523 98 H HA 0.660 5.217 4.556 0.002 0.000 0.345 98 H C 0.631 176.035 175.328 0.127 0.000 1.261 98 H CA -0.372 55.767 56.048 0.152 0.000 1.343 98 H CB 1.151 31.082 29.762 0.283 0.000 1.650 98 H HN 0.196 nan 8.280 nan 0.000 0.591 99 I N 1.706 122.440 120.570 0.272 0.000 2.377 99 I HA 0.211 4.382 4.170 0.000 0.000 0.293 99 I C 0.113 176.314 176.117 0.140 0.000 0.987 99 I CA -0.456 60.949 61.300 0.173 0.000 1.185 99 I CB 1.369 39.460 38.000 0.151 0.000 1.341 99 I HN 0.172 nan 8.210 nan 0.000 0.455 100 I N 5.224 125.862 120.570 0.113 0.000 2.315 100 I HA 0.386 4.556 4.170 0.000 0.000 0.291 100 I C 0.779 176.905 176.117 0.015 0.000 1.006 100 I CA -0.118 61.221 61.300 0.066 0.000 1.265 100 I CB 1.205 39.254 38.000 0.082 0.000 1.387 100 I HN 0.627 nan 8.210 nan 0.000 0.475 101 G N 4.331 113.035 108.800 -0.160 0.000 2.521 101 G HA2 0.218 4.179 3.960 0.000 0.000 0.323 101 G HA3 0.218 4.179 3.960 0.000 0.000 0.323 101 G C -0.761 174.218 174.900 0.132 0.000 1.211 101 G CA -0.508 44.509 45.100 -0.139 0.000 0.979 101 G HN 0.536 nan 8.290 nan 0.000 0.490 102 N N -0.674 118.208 118.700 0.304 0.000 2.437 102 N HA 0.172 4.912 4.740 0.000 0.000 0.259 102 N C -0.685 175.043 175.510 0.363 0.000 0.983 102 N CA -0.441 52.760 53.050 0.250 0.000 0.937 102 N CB 1.333 39.858 38.487 0.063 0.000 1.122 102 N HN 0.504 nan 8.380 nan 0.000 0.499 103 H N 2.282 121.466 119.070 0.190 0.000 2.581 103 H HA 0.227 4.784 4.556 0.000 0.000 0.275 103 H C -0.325 175.093 175.328 0.150 0.000 1.126 103 H CA 0.540 56.668 56.048 0.133 0.000 1.097 103 H CB -0.297 29.545 29.762 0.135 0.000 1.626 103 H HN 0.736 nan 8.280 nan 0.000 0.565 104 S N -1.935 113.892 115.700 0.212 0.000 3.461 104 S HA -0.223 4.248 4.470 0.000 0.000 0.820 104 S C 1.009 175.738 174.600 0.215 0.000 1.142 104 S CA 0.281 58.628 58.200 0.244 0.000 1.078 104 S CB -1.444 61.965 63.200 0.347 0.000 0.674 104 S HN 0.532 nan 8.310 nan 0.000 0.333 105 W N 2.456 123.822 121.300 0.110 0.000 2.354 105 W HA -0.055 4.604 4.660 -0.000 0.000 0.315 105 W C 2.263 178.851 176.519 0.116 0.000 1.206 105 W CA 2.474 59.881 57.345 0.103 0.000 1.290 105 W CB -0.922 28.583 29.460 0.074 0.000 1.152 105 W HN 1.369 nan 8.180 nan 0.000 0.489 106 S N -1.806 114.044 115.700 0.251 0.000 2.578 106 S HA 0.080 4.550 4.470 0.000 0.000 0.231 106 S C 0.437 175.135 174.600 0.162 0.000 0.994 106 S CA 0.107 58.410 58.200 0.172 0.000 0.956 106 S CB -0.739 62.620 63.200 0.265 0.000 0.870 106 S HN 0.392 nan 8.310 nan 0.000 0.494 107 H N 2.114 121.179 119.070 -0.008 0.000 2.770 107 H HA -0.074 4.482 4.556 0.000 0.000 0.309 107 H C -2.498 172.805 175.328 -0.041 0.000 1.206 107 H CA 0.861 56.842 56.048 -0.112 0.000 1.147 107 H CB -1.118 28.529 29.762 -0.192 0.000 1.422 107 H HN 0.483 nan 8.280 nan 0.000 0.420 108 P HA 0.145 nan 4.420 nan 0.000 0.279 108 P C -0.176 177.108 177.300 -0.027 0.000 1.252 108 P CA -0.320 62.807 63.100 0.044 0.000 0.811 108 P CB 0.868 32.647 31.700 0.132 0.000 1.035 109 D N 1.124 121.513 120.400 -0.018 0.000 2.401 109 D HA 0.021 4.661 4.640 0.000 0.000 0.254 109 D C 1.034 177.432 176.300 0.163 0.000 1.192 109 D CA 0.016 54.007 54.000 -0.015 0.000 0.885 109 D CB -0.084 40.713 40.800 -0.004 0.000 1.147 109 D HN 0.176 nan 8.370 nan 0.000 0.478 110 F N 0.891 120.818 119.950 -0.039 0.000 2.269 110 F HA -0.141 4.387 4.527 0.000 0.000 0.301 110 F C 2.621 178.418 175.800 -0.006 0.000 1.082 110 F CA 1.035 59.024 58.000 -0.018 0.000 1.360 110 F CB -1.385 37.611 39.000 -0.005 0.000 1.041 110 F HN 0.332 nan 8.300 nan 0.000 0.512 111 T N -2.716 111.945 114.554 0.178 0.000 3.072 111 T HA 0.154 4.505 4.350 0.000 0.000 0.266 111 T C 1.733 176.464 174.700 0.052 0.000 1.127 111 T CA 0.786 62.934 62.100 0.080 0.000 1.107 111 T CB -0.313 68.564 68.868 0.016 0.000 0.910 111 T HN 0.143 nan 8.240 nan 0.000 0.513 112 A N 0.915 123.774 122.820 0.064 0.000 2.348 112 A HA 0.603 4.923 4.320 0.000 0.000 0.224 112 A C 0.898 178.507 177.584 0.043 0.000 1.227 112 A CA -0.047 52.016 52.037 0.043 0.000 0.885 112 A CB -0.084 18.940 19.000 0.041 0.000 0.933 112 A HN 0.657 nan 8.150 nan 0.000 0.506 113 V N -1.346 118.597 119.914 0.047 0.000 2.960 113 V HA 0.634 4.755 4.120 0.000 0.000 0.315 113 V C -0.471 175.628 176.094 0.008 0.000 1.087 113 V CA -1.019 61.297 62.300 0.027 0.000 0.982 113 V CB 1.368 33.206 31.823 0.025 0.000 1.039 113 V HN 0.438 nan 8.190 nan 0.000 0.437 114 N N 1.060 119.760 118.700 0.001 0.000 2.347 114 N HA 0.201 4.941 4.740 0.000 0.000 0.253 114 N C 0.338 175.836 175.510 -0.021 0.000 1.274 114 N CA 0.027 53.075 53.050 -0.004 0.000 0.941 114 N CB 0.181 38.669 38.487 0.000 0.000 1.200 114 N HN 0.660 nan 8.380 nan 0.000 0.514 115 D N -0.644 119.747 120.400 -0.015 0.000 2.097 115 D HA -0.178 4.462 4.640 0.000 0.000 0.195 115 D C 1.710 177.988 176.300 -0.036 0.000 0.989 115 D CA 1.349 55.335 54.000 -0.025 0.000 0.827 115 D CB -0.237 40.561 40.800 -0.002 0.000 0.966 115 D HN 0.794 nan 8.370 nan 0.000 0.456 116 E N 1.355 121.540 120.200 -0.025 0.000 2.097 116 E HA -0.257 4.093 4.350 0.000 0.000 0.196 116 E C 1.916 178.492 176.600 -0.040 0.000 1.000 116 E CA 1.188 57.571 56.400 -0.027 0.000 0.804 116 E CB -0.367 29.322 29.700 -0.019 0.000 0.740 116 E HN 0.113 nan 8.360 nan 0.000 0.454 117 K N 1.311 121.688 120.400 -0.039 0.000 2.057 117 K HA 0.004 4.324 4.320 0.000 0.000 0.206 117 K C 2.365 178.917 176.600 -0.080 0.000 1.050 117 K CA 0.910 57.172 56.287 -0.042 0.000 0.935 117 K CB -0.707 31.780 32.500 -0.021 0.000 0.715 117 K HN 0.243 nan 8.250 nan 0.000 0.439 118 L N 0.429 121.577 121.223 -0.125 0.000 2.042 118 L HA -0.178 4.162 4.340 0.000 0.000 0.210 118 L C 2.383 179.127 176.870 -0.210 0.000 1.076 118 L CA 1.441 56.127 54.840 -0.257 0.000 0.749 118 L CB -0.162 41.719 42.059 -0.296 0.000 0.893 118 L HN 0.189 nan 8.230 nan 0.000 0.432 119 R N -0.467 119.965 120.500 -0.114 0.000 2.096 119 R HA -0.175 4.165 4.340 0.000 0.000 0.235 119 R C 2.082 178.355 176.300 -0.045 0.000 1.127 119 R CA 1.701 57.765 56.100 -0.061 0.000 0.968 119 R CB -0.264 30.018 30.300 -0.031 0.000 0.861 119 R HN 0.521 nan 8.270 nan 0.000 0.440 120 E N 0.277 120.445 120.200 -0.054 0.000 2.072 120 E HA -0.149 4.201 4.350 0.000 0.000 0.191 120 E C 1.924 178.506 176.600 -0.030 0.000 0.985 120 E CA 0.683 57.051 56.400 -0.053 0.000 0.801 120 E CB 0.090 29.748 29.700 -0.069 0.000 0.750 120 E HN 0.250 nan 8.360 nan 0.000 0.452 121 E N 0.608 120.795 120.200 -0.021 0.000 2.118 121 E HA -0.170 4.180 4.350 0.000 0.000 0.195 121 E C 2.191 178.841 176.600 0.084 0.000 0.992 121 E CA 0.864 57.303 56.400 0.066 0.000 0.804 121 E CB -0.019 29.686 29.700 0.009 0.000 0.741 121 E HN 0.331 nan 8.360 nan 0.000 0.458 122 L N 0.070 121.276 121.223 -0.029 0.000 2.102 122 L HA -0.069 4.272 4.340 0.000 0.000 0.202 122 L C 2.545 179.453 176.870 0.064 0.000 1.076 122 L CA 1.141 55.957 54.840 -0.040 0.000 0.761 122 L CB -0.546 41.415 42.059 -0.164 0.000 0.921 122 L HN 0.037 nan 8.230 nan 0.000 0.444 123 T N -0.368 114.234 114.554 0.080 0.000 2.788 123 T HA -0.162 4.188 4.350 0.000 0.000 0.268 123 T C 2.140 176.894 174.700 0.090 0.000 1.044 123 T CA 1.589 63.753 62.100 0.107 0.000 1.139 123 T CB -0.226 68.677 68.868 0.059 0.000 0.867 123 T HN 0.508 nan 8.240 nan 0.000 0.454 124 S N 1.420 117.152 115.700 0.054 0.000 2.368 124 S HA -0.104 4.366 4.470 0.000 0.000 0.225 124 S C 2.171 176.927 174.600 0.260 0.000 1.030 124 S CA 1.101 59.307 58.200 0.010 0.000 0.999 124 S CB -0.997 62.036 63.200 -0.279 0.000 0.844 124 S HN 0.308 nan 8.310 nan 0.000 0.459 125 V N 2.186 122.337 119.914 0.396 0.000 2.358 125 V HA -0.153 3.967 4.120 0.000 0.000 0.246 125 V C 2.914 179.158 176.094 0.251 0.000 1.047 125 V CA 2.251 64.784 62.300 0.388 0.000 1.035 125 V CB -1.535 30.465 31.823 0.294 0.000 0.658 125 V HN 0.592 nan 8.190 nan 0.000 0.452 126 T N -0.234 114.444 114.554 0.206 0.000 2.684 126 T HA -0.223 4.127 4.350 0.000 0.000 0.267 126 T C 1.816 176.612 174.700 0.159 0.000 1.036 126 T CA 1.871 64.090 62.100 0.197 0.000 1.148 126 T CB -0.255 68.770 68.868 0.263 0.000 0.863 126 T HN 0.603 nan 8.240 nan 0.000 0.436 127 E N 0.417 120.701 120.200 0.139 0.000 2.077 127 E HA -0.159 4.192 4.350 0.000 0.000 0.193 127 E C 2.335 179.005 176.600 0.117 0.000 0.989 127 E CA 1.000 57.461 56.400 0.102 0.000 0.800 127 E CB -0.093 29.646 29.700 0.065 0.000 0.746 127 E HN 0.387 nan 8.360 nan 0.000 0.452 128 E N 1.050 121.353 120.200 0.171 0.000 2.072 128 E HA -0.143 4.207 4.350 0.000 0.000 0.191 128 E C 1.878 178.568 176.600 0.151 0.000 0.985 128 E CA 0.832 57.349 56.400 0.196 0.000 0.801 128 E CB -0.109 29.803 29.700 0.352 0.000 0.750 128 E HN 0.201 nan 8.360 nan 0.000 0.452 129 I N 0.482 121.143 120.570 0.152 0.000 2.163 129 I HA -0.347 3.824 4.170 0.000 0.000 0.243 129 I C 2.284 178.457 176.117 0.094 0.000 1.085 129 I CA 1.489 62.860 61.300 0.118 0.000 1.347 129 I CB -0.246 37.828 38.000 0.124 0.000 1.044 129 I HN 0.075 nan 8.210 nan 0.000 0.408 130 K N 0.415 120.871 120.400 0.093 0.000 2.057 130 K HA -0.166 4.155 4.320 0.000 0.000 0.207 130 K C 2.191 178.827 176.600 0.060 0.000 1.049 130 K CA 1.132 57.462 56.287 0.071 0.000 0.931 130 K CB -0.052 32.489 32.500 0.067 0.000 0.714 130 K HN 0.142 nan 8.250 nan 0.000 0.440 131 K N 0.542 120.981 120.400 0.065 0.000 2.062 131 K HA -0.045 4.275 4.320 0.000 0.000 0.205 131 K C 2.178 178.808 176.600 0.049 0.000 1.051 131 K CA 0.888 57.206 56.287 0.052 0.000 0.941 131 K CB -0.291 32.242 32.500 0.055 0.000 0.719 131 K HN -0.009 nan 8.250 nan 0.000 0.440 132 V N 1.332 121.281 119.914 0.059 0.000 2.379 132 V HA -0.161 3.959 4.120 0.000 0.000 0.245 132 V C 2.348 178.464 176.094 0.038 0.000 1.044 132 V CA 2.312 64.641 62.300 0.048 0.000 1.036 132 V CB -0.522 31.335 31.823 0.056 0.000 0.664 132 V HN 0.527 nan 8.190 nan 0.000 0.453 133 T N -3.900 110.680 114.554 0.044 0.000 2.990 133 T HA 0.323 4.673 4.350 0.000 0.000 0.250 133 T C 1.583 176.304 174.700 0.034 0.000 1.041 133 T CA 0.996 63.117 62.100 0.036 0.000 1.010 133 T CB 0.873 69.766 68.868 0.042 0.000 1.003 133 T HN 0.921 nan 8.240 nan 0.000 0.499 134 G N 1.500 110.323 108.800 0.038 0.000 2.162 134 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 134 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 134 G C -0.079 174.844 174.900 0.039 0.000 0.976 134 G CA 0.376 45.497 45.100 0.035 0.000 0.655 134 G HN 0.929 nan 8.290 nan 0.000 0.533 135 Q N 0.301 120.131 119.800 0.049 0.000 2.286 135 Q HA 0.261 4.602 4.340 0.000 0.000 0.290 135 Q C 1.665 177.697 176.000 0.052 0.000 1.049 135 Q CA 0.566 56.402 55.803 0.055 0.000 0.923 135 Q CB 0.352 29.133 28.738 0.071 0.000 1.183 135 Q HN 0.501 nan 8.270 nan 0.000 0.383 136 K N 2.198 122.626 120.400 0.047 0.000 2.062 136 K HA -0.024 4.296 4.320 0.000 0.000 0.205 136 K C -0.020 176.602 176.600 0.036 0.000 1.051 136 K CA 0.946 57.256 56.287 0.037 0.000 0.941 136 K CB 0.331 32.849 32.500 0.031 0.000 0.719 136 K HN 0.559 nan 8.250 nan 0.000 0.440 137 E N 0.288 120.513 120.200 0.042 0.000 2.317 137 E HA 0.281 4.631 4.350 0.000 0.000 0.270 137 E C -1.287 175.345 176.600 0.054 0.000 0.885 137 E CA -0.656 55.762 56.400 0.030 0.000 0.760 137 E CB 2.671 32.375 29.700 0.008 0.000 1.227 137 E HN -0.255 nan 8.360 nan 0.000 0.434 138 V N 3.405 123.362 119.914 0.071 0.000 2.325 138 V HA 0.266 4.387 4.120 0.000 0.000 0.280 138 V C 0.834 177.010 176.094 0.137 0.000 1.016 138 V CA -0.446 61.936 62.300 0.136 0.000 0.818 138 V CB 1.193 33.146 31.823 0.218 0.000 1.019 138 V HN 0.507 nan 8.190 nan 0.000 0.434 139 K N 2.582 122.938 120.400 -0.074 0.000 2.360 139 K HA 0.240 4.560 4.320 0.000 0.000 0.196 139 K C -0.681 175.849 176.600 -0.116 0.000 1.049 139 K CA 0.371 56.530 56.287 -0.214 0.000 1.049 139 K CB 0.738 32.954 32.500 -0.474 0.000 0.881 139 K HN 0.561 nan 8.250 nan 0.000 0.542 140 Y N 0.217 120.756 120.300 0.398 0.000 2.341 140 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 140 Y C -0.075 176.041 175.900 0.360 0.000 0.965 140 Y CA -1.119 57.209 58.100 0.380 0.000 1.108 140 Y CB 1.670 40.322 38.460 0.320 0.000 1.180 140 Y HN -0.394 nan 8.280 nan 0.000 0.458 141 V N 4.465 124.586 119.914 0.344 0.000 2.495 141 V HA 0.547 4.667 4.120 0.000 0.000 0.298 141 V C -0.520 175.486 176.094 -0.147 0.000 1.031 141 V CA -1.089 61.282 62.300 0.117 0.000 0.871 141 V CB 1.981 33.759 31.823 -0.075 0.000 0.988 141 V HN 0.712 nan 8.190 nan 0.000 0.432 142 R N 5.737 126.040 120.500 -0.330 0.000 2.393 142 R HA 0.510 4.851 4.340 0.000 0.000 0.315 142 R C -2.814 173.299 176.300 -0.311 0.000 0.952 142 R CA -1.892 53.804 56.100 -0.673 0.000 0.842 142 R CB 2.150 31.678 30.300 -1.287 0.000 1.163 142 R HN 0.418 nan 8.270 nan 0.000 0.450 143 P HA 0.137 nan 4.420 nan 0.000 0.271 143 P C -2.548 174.442 177.300 -0.516 0.000 1.216 143 P CA -1.381 61.322 63.100 -0.662 0.000 0.776 143 P CB 0.290 31.709 31.700 -0.469 0.000 0.881 144 P HA -0.022 nan 4.420 nan 0.000 0.261 144 P C 0.236 177.299 177.300 -0.395 0.000 1.173 144 P CA 0.590 63.150 63.100 -0.900 0.000 0.760 144 P CB -0.001 30.940 31.700 -1.264 0.000 0.783 145 R N 2.620 123.063 120.500 -0.095 0.000 4.000 145 R HA -0.239 4.101 4.340 0.000 0.000 0.348 145 R C 1.194 177.671 176.300 0.296 0.000 1.204 145 R CA 0.728 56.906 56.100 0.129 0.000 0.987 145 R CB -2.685 27.651 30.300 0.060 0.000 1.446 145 R HN 0.885 nan 8.270 nan 0.000 0.555 146 G N -0.435 108.579 108.800 0.357 0.000 2.203 146 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 146 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 146 G C 0.207 175.414 174.900 0.512 0.000 1.012 146 G CA 0.273 45.717 45.100 0.573 0.000 0.749 146 G HN 0.261 nan 8.290 nan 0.000 0.512 147 V N 0.791 120.857 119.914 0.254 0.000 2.498 147 V HA 0.751 4.871 4.120 0.000 0.000 0.279 147 V C 0.312 176.569 176.094 0.272 0.000 1.048 147 V CA 0.352 62.757 62.300 0.175 0.000 0.967 147 V CB 0.573 32.415 31.823 0.032 0.000 0.988 147 V HN 0.789 nan 8.190 nan 0.000 0.473 148 F N 2.157 122.153 119.950 0.077 0.000 2.686 148 F HA 0.892 5.420 4.527 0.001 0.000 0.311 148 F C -0.379 175.461 175.800 0.065 0.000 1.128 148 F CA -0.883 57.178 58.000 0.101 0.000 0.946 148 F CB 1.490 40.586 39.000 0.159 0.000 1.336 148 F HN 0.460 nan 8.300 nan 0.000 0.457 149 S N -0.519 115.279 115.700 0.164 0.000 2.704 149 S HA 0.375 4.845 4.470 0.000 0.000 0.296 149 S C 0.442 175.192 174.600 0.249 0.000 1.138 149 S CA -0.228 58.024 58.200 0.085 0.000 0.875 149 S CB 1.760 64.957 63.200 -0.005 0.000 1.151 149 S HN 0.975 nan 8.310 nan 0.000 0.500 150 E N 0.645 120.964 120.200 0.199 0.000 2.097 150 E HA -0.256 4.095 4.350 0.000 0.000 0.196 150 E C 2.110 178.665 176.600 -0.074 0.000 1.000 150 E CA 1.299 57.774 56.400 0.125 0.000 0.804 150 E CB -0.122 29.680 29.700 0.171 0.000 0.740 150 E HN 0.634 nan 8.360 nan 0.000 0.454 151 R N -0.124 120.352 120.500 -0.039 0.000 2.073 151 R HA -0.144 4.196 4.340 0.000 0.000 0.234 151 R C 2.584 178.814 176.300 -0.118 0.000 1.134 151 R CA 2.178 58.193 56.100 -0.142 0.000 0.952 151 R CB -0.524 29.805 30.300 0.048 0.000 0.850 151 R HN 0.337 nan 8.270 nan 0.000 0.433 152 T N -0.849 113.718 114.554 0.023 0.000 2.821 152 T HA -0.073 4.277 4.350 0.000 0.000 0.267 152 T C 2.146 176.893 174.700 0.078 0.000 1.046 152 T CA 1.082 63.230 62.100 0.080 0.000 1.139 152 T CB -0.383 68.617 68.868 0.220 0.000 0.871 152 T HN 0.200 nan 8.240 nan 0.000 0.454 153 L N 1.191 122.470 121.223 0.093 0.000 2.012 153 L HA -0.028 4.312 4.340 0.000 0.000 0.210 153 L C 3.391 180.238 176.870 -0.039 0.000 1.073 153 L CA 1.535 56.406 54.840 0.052 0.000 0.748 153 L CB -0.867 41.232 42.059 0.067 0.000 0.891 153 L HN 0.406 nan 8.230 nan 0.000 0.431 154 A N -0.334 122.382 122.820 -0.173 0.000 1.930 154 A HA -0.186 4.134 4.320 0.000 0.000 0.217 154 A C 2.179 179.677 177.584 -0.142 0.000 1.175 154 A CA 1.375 53.260 52.037 -0.253 0.000 0.627 154 A CB -0.608 17.949 19.000 -0.738 0.000 0.815 154 A HN 0.312 nan 8.150 nan 0.000 0.443 155 L N -0.021 121.127 121.223 -0.125 0.000 2.093 155 L HA -0.080 4.260 4.340 0.000 0.000 0.208 155 L C 2.362 179.232 176.870 0.001 0.000 1.085 155 L CA 2.739 57.552 54.840 -0.044 0.000 0.755 155 L CB -1.387 40.645 42.059 -0.045 0.000 0.904 155 L HN 0.374 nan 8.230 nan 0.000 0.435 156 T N -0.290 114.275 114.554 0.018 0.000 2.708 156 T HA -0.230 4.120 4.350 0.000 0.000 0.266 156 T C 1.869 176.646 174.700 0.130 0.000 1.037 156 T CA 1.768 63.928 62.100 0.101 0.000 1.146 156 T CB -0.170 68.753 68.868 0.091 0.000 0.865 156 T HN 0.354 nan 8.240 nan 0.000 0.435 157 K N 1.079 121.504 120.400 0.042 0.000 2.063 157 K HA -0.170 4.151 4.320 0.000 0.000 0.208 157 K C 2.352 178.927 176.600 -0.041 0.000 1.048 157 K CA 1.619 57.899 56.287 -0.012 0.000 0.928 157 K CB -0.129 32.358 32.500 -0.022 0.000 0.713 157 K HN 0.409 nan 8.250 nan 0.000 0.442 158 E N 0.276 120.465 120.200 -0.018 0.000 2.160 158 E HA -0.187 4.163 4.350 0.000 0.000 0.195 158 E C 1.710 178.283 176.600 -0.046 0.000 0.991 158 E CA 1.251 57.638 56.400 -0.021 0.000 0.810 158 E CB -0.012 29.692 29.700 0.007 0.000 0.742 158 E HN 0.417 nan 8.360 nan 0.000 0.466 159 M N -0.981 118.604 119.600 -0.024 0.000 2.659 159 M HA 0.080 4.560 4.480 0.000 0.000 0.243 159 M C 1.120 177.220 176.300 -0.333 0.000 1.111 159 M CA 0.933 56.192 55.300 -0.068 0.000 1.070 159 M CB 0.749 33.422 32.600 0.122 0.000 1.525 159 M HN 0.334 nan 8.290 nan 0.000 0.517 160 G N -0.052 108.553 108.800 -0.324 0.000 2.138 160 G HA2 -0.217 3.743 3.960 0.000 0.000 0.193 160 G HA3 -0.217 3.743 3.960 0.000 0.000 0.193 160 G C -0.549 174.015 174.900 -0.559 0.000 0.998 160 G CA -0.671 44.163 45.100 -0.442 0.000 0.668 160 G HN 0.414 nan 8.290 nan 0.000 0.516 161 Y N -0.464 119.755 120.300 -0.136 0.000 2.446 161 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 161 Y C 0.596 176.407 175.900 -0.149 0.000 1.055 161 Y CA -1.510 56.522 58.100 -0.112 0.000 1.101 161 Y CB 0.878 39.332 38.460 -0.011 0.000 1.221 161 Y HN 0.156 nan 8.280 nan 0.000 0.460 162 Y N 1.239 121.649 120.300 0.182 0.000 2.346 162 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 162 Y C 0.432 176.328 175.900 -0.006 0.000 1.178 162 Y CA -0.321 57.855 58.100 0.127 0.000 1.331 162 Y CB 0.474 39.097 38.460 0.272 0.000 1.253 162 Y HN 0.483 nan 8.280 nan 0.000 0.529 163 N N 2.267 120.969 118.700 0.003 0.000 2.439 163 N HA 0.245 4.986 4.740 0.000 0.000 0.249 163 N C -1.441 173.692 175.510 -0.628 0.000 1.003 163 N CA -0.173 52.709 53.050 -0.280 0.000 0.942 163 N CB 1.548 39.924 38.487 -0.185 0.000 1.115 163 N HN 0.263 nan 8.380 nan 0.000 0.505 164 V N 4.439 123.877 119.914 -0.794 0.000 2.334 164 V HA 0.393 4.513 4.120 0.000 0.000 0.281 164 V C 0.052 175.565 176.094 -0.969 0.000 1.016 164 V CA -0.480 61.286 62.300 -0.890 0.000 0.832 164 V CB -0.028 31.487 31.823 -0.513 0.000 0.999 164 V HN 0.434 nan 8.190 nan 0.000 0.439 165 F N 3.099 122.642 119.950 -0.679 0.000 2.537 165 F HA 0.797 5.324 4.527 0.001 0.000 0.232 165 F C 0.299 175.973 175.800 -0.211 0.000 1.007 165 F CA -0.250 57.272 58.000 -0.796 0.000 1.042 165 F CB 0.532 38.330 39.000 -2.004 0.000 2.119 165 F HN 0.581 nan 8.300 nan 0.000 0.625 166 W N -1.950 119.344 121.300 -0.010 0.000 3.066 166 W HA 0.504 5.164 4.660 0.000 0.000 0.330 166 W C -0.388 176.433 176.519 0.504 0.000 1.253 166 W CA -0.445 57.023 57.345 0.204 0.000 1.187 166 W CB 0.737 30.276 29.460 0.132 0.000 1.434 166 W HN 0.290 nan 8.180 nan 0.000 0.572 167 S N 0.069 116.125 115.700 0.593 0.000 2.520 167 S HA 0.427 4.897 4.470 0.000 0.000 0.219 167 S C -0.501 174.362 174.600 0.439 0.000 1.028 167 S CA 0.148 58.659 58.200 0.519 0.000 0.921 167 S CB 0.442 63.884 63.200 0.403 0.000 0.844 167 S HN 0.410 nan 8.310 nan 0.000 0.495 168 L N 1.619 123.131 121.223 0.481 0.000 2.505 168 L HA 0.814 5.154 4.340 0.000 0.000 0.266 168 L C -1.090 175.980 176.870 0.333 0.000 0.954 168 L CA -0.566 54.484 54.840 0.350 0.000 0.852 168 L CB 1.724 43.898 42.059 0.192 0.000 1.282 168 L HN 0.271 nan 8.230 nan 0.000 0.403 169 A N 3.696 126.694 122.820 0.296 0.000 2.355 169 A HA 0.832 5.152 4.320 0.000 0.000 0.317 169 A C -1.742 175.976 177.584 0.223 0.000 1.094 169 A CA -0.385 51.728 52.037 0.128 0.000 0.764 169 A CB 1.111 20.108 19.000 -0.005 0.000 1.230 169 A HN 0.514 nan 8.150 nan 0.000 0.448 170 F N 3.070 123.047 119.950 0.044 0.000 2.539 170 F HA 0.635 5.162 4.527 0.000 0.000 0.328 170 F C -1.548 174.319 175.800 0.111 0.000 1.148 170 F CA -1.255 56.758 58.000 0.022 0.000 0.940 170 F CB 1.901 40.895 39.000 -0.011 0.000 1.194 170 F HN 0.448 nan 8.300 nan 0.000 0.438 171 L N 7.354 128.070 121.223 -0.845 0.000 2.404 171 L HA 0.427 4.767 4.340 0.000 0.000 0.272 171 L C -1.219 175.034 176.870 -1.030 0.000 0.980 171 L CA -0.785 53.529 54.840 -0.876 0.000 0.836 171 L CB 1.238 42.880 42.059 -0.694 0.000 1.238 171 L HN 0.601 nan 8.230 nan 0.000 0.408 172 D N 3.679 123.537 120.400 -0.904 0.000 2.363 172 D HA 0.028 4.668 4.640 0.000 0.000 0.263 172 D C -0.169 176.099 176.300 -0.054 0.000 1.258 172 D CA -0.115 53.606 54.000 -0.465 0.000 0.907 172 D CB 0.151 40.850 40.800 -0.169 0.000 1.107 172 D HN 0.272 nan 8.370 nan 0.000 0.495 193 H N 5.009 124.048 119.070 -0.052 0.000 3.008 193 H HA 0.631 5.188 4.556 0.000 0.000 0.354 193 H C -2.743 172.670 175.328 0.141 0.000 1.252 193 H CA -1.442 54.650 56.048 0.073 0.000 1.117 193 H CB 2.302 32.095 29.762 0.052 0.000 1.857 193 H HN 0.245 nan 8.280 nan 0.000 0.547 194 P HA 0.071 nan 4.420 nan 0.000 0.264 194 P C 0.626 178.009 177.300 0.139 0.000 1.193 194 P CA 1.704 64.917 63.100 0.188 0.000 0.763 194 P CB 0.425 32.172 31.700 0.079 0.000 0.810 195 G N 1.888 110.760 108.800 0.120 0.000 2.179 195 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 195 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 195 G C 0.409 175.418 174.900 0.183 0.000 0.977 195 G CA -0.025 45.170 45.100 0.159 0.000 0.641 195 G HN 0.570 nan 8.290 nan 0.000 0.533 196 S N 0.278 116.058 115.700 0.133 0.000 2.552 196 S HA 0.370 4.840 4.470 0.000 0.000 0.289 196 S C 0.681 175.410 174.600 0.215 0.000 1.304 196 S CA 0.305 58.586 58.200 0.134 0.000 1.063 196 S CB 0.593 63.830 63.200 0.062 0.000 0.848 196 S HN 0.396 nan 8.310 nan 0.000 0.499 197 I N 4.115 124.826 120.570 0.235 0.000 2.328 197 I HA 0.241 4.411 4.170 0.000 0.000 0.287 197 I C -0.838 175.414 176.117 0.224 0.000 1.012 197 I CA -0.616 60.838 61.300 0.258 0.000 1.195 197 I CB 0.818 38.966 38.000 0.247 0.000 1.350 197 I HN 0.319 nan 8.210 nan 0.000 0.464 198 L N 7.158 128.452 121.223 0.119 0.000 2.312 198 L HA 0.365 4.706 4.340 0.000 0.000 0.281 198 L C -0.396 176.413 176.870 -0.103 0.000 1.070 198 L CA -0.356 54.504 54.840 0.033 0.000 0.805 198 L CB 1.276 43.320 42.059 -0.025 0.000 1.174 198 L HN 0.411 nan 8.230 nan 0.000 0.434 199 L N 4.947 126.065 121.223 -0.175 0.000 2.301 199 L HA 0.562 4.902 4.340 0.000 0.000 0.278 199 L C -0.857 175.718 176.870 -0.491 0.000 1.022 199 L CA 0.161 54.739 54.840 -0.438 0.000 0.854 199 L CB 0.261 41.914 42.059 -0.675 0.000 1.226 199 L HN 0.430 nan 8.230 nan 0.000 0.429 200 L N 3.699 124.503 121.223 -0.697 0.000 2.421 200 L HA 0.622 4.963 4.340 0.000 0.000 0.267 200 L C -0.615 175.897 176.870 -0.597 0.000 1.036 200 L CA -1.043 53.494 54.840 -0.505 0.000 0.829 200 L CB 1.555 43.369 42.059 -0.409 0.000 1.437 200 L HN 0.580 nan 8.230 nan 0.000 0.488 201 H N -1.274 117.876 119.070 0.133 0.000 2.946 201 H HA 0.617 5.174 4.556 0.001 0.000 0.365 201 H C -0.850 174.649 175.328 0.284 0.000 1.197 201 H CA -0.570 55.614 56.048 0.226 0.000 1.131 201 H CB 1.929 31.730 29.762 0.066 0.000 1.849 201 H HN 0.554 nan 8.280 nan 0.000 0.555 202 A N 1.565 124.594 122.820 0.348 0.000 3.253 202 A HA 0.324 4.644 4.320 0.000 0.000 0.290 202 A C 0.104 177.859 177.584 0.285 0.000 0.950 202 A CA -0.173 52.015 52.037 0.251 0.000 0.986 202 A CB -0.660 18.443 19.000 0.171 0.000 1.104 202 A HN 0.707 nan 8.150 nan 0.000 0.481 203 I N 0.030 120.723 120.570 0.206 0.000 3.339 203 I HA 0.050 4.220 4.170 0.000 0.000 0.285 203 I C 1.197 177.380 176.117 0.109 0.000 1.201 203 I CA 1.008 62.421 61.300 0.190 0.000 1.434 203 I CB 0.543 38.603 38.000 0.100 0.000 1.152 203 I HN 0.544 nan 8.210 nan 0.000 0.443 204 S N -0.561 115.031 115.700 -0.180 0.000 2.704 204 S HA 0.328 4.798 4.470 0.000 0.000 0.296 204 S C 0.534 174.491 174.600 -1.071 0.000 1.138 204 S CA -0.746 57.150 58.200 -0.507 0.000 0.875 204 S CB 2.013 65.085 63.200 -0.212 0.000 1.151 204 S HN 0.057 nan 8.310 nan 0.000 0.500 205 K N 0.397 120.208 120.400 -0.982 0.000 2.211 205 K HA -0.084 4.236 4.320 0.000 0.000 0.204 205 K C 0.683 177.095 176.600 -0.314 0.000 1.047 205 K CA 2.090 57.971 56.287 -0.676 0.000 0.935 205 K CB -0.510 31.865 32.500 -0.208 0.000 0.728 205 K HN 0.562 nan 8.250 nan 0.000 0.452 206 D N -0.155 120.113 120.400 -0.220 0.000 2.348 206 D HA 0.016 4.656 4.640 0.000 0.000 0.211 206 D C 0.955 177.221 176.300 -0.056 0.000 0.998 206 D CA 0.370 54.313 54.000 -0.095 0.000 0.873 206 D CB -0.113 40.657 40.800 -0.050 0.000 0.925 206 D HN 0.417 nan 8.370 nan 0.000 0.524 207 N N 0.652 119.301 118.700 -0.084 0.000 2.166 207 N HA -0.131 4.609 4.740 0.000 0.000 0.186 207 N C 1.791 177.327 175.510 0.044 0.000 1.019 207 N CA 0.878 53.934 53.050 0.011 0.000 0.856 207 N CB 0.151 38.657 38.487 0.031 0.000 0.993 207 N HN 0.065 nan 8.380 nan 0.000 0.426 208 A N 1.227 124.055 122.820 0.013 0.000 1.933 208 A HA -0.195 4.125 4.320 0.000 0.000 0.218 208 A C 2.092 179.694 177.584 0.031 0.000 1.175 208 A CA 1.494 53.553 52.037 0.037 0.000 0.628 208 A CB -0.393 18.629 19.000 0.037 0.000 0.814 208 A HN 0.251 nan 8.150 nan 0.000 0.444 209 E N 0.232 120.443 120.200 0.018 0.000 2.107 209 E HA 0.021 4.371 4.350 0.000 0.000 0.191 209 E C 1.976 178.592 176.600 0.026 0.000 0.982 209 E CA 1.443 57.854 56.400 0.018 0.000 0.809 209 E CB -0.468 29.238 29.700 0.009 0.000 0.756 209 E HN 0.433 nan 8.360 nan 0.000 0.459 210 A N 0.680 123.524 122.820 0.040 0.000 1.902 210 A HA -0.142 4.179 4.320 0.000 0.000 0.217 210 A C 2.205 179.821 177.584 0.055 0.000 1.181 210 A CA 1.576 53.646 52.037 0.055 0.000 0.623 210 A CB -0.889 18.169 19.000 0.097 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 L N -0.173 121.092 121.223 0.070 0.000 2.017 211 L HA -0.092 4.248 4.340 0.000 0.000 0.208 211 L C 2.681 179.561 176.870 0.017 0.000 1.073 211 L CA 2.291 57.170 54.840 0.065 0.000 0.745 211 L CB -0.833 41.287 42.059 0.102 0.000 0.894 211 L HN 0.350 nan 8.230 nan 0.000 0.432 212 A N -0.611 122.217 122.820 0.014 0.000 1.908 212 A HA -0.253 4.068 4.320 0.000 0.000 0.218 212 A C 2.322 179.906 177.584 -0.001 0.000 1.181 212 A CA 2.104 54.138 52.037 -0.004 0.000 0.627 212 A CB -0.532 18.471 19.000 0.004 0.000 0.818 212 A HN 0.542 nan 8.150 nan 0.000 0.445 213 K N -0.534 119.872 120.400 0.009 0.000 2.057 213 K HA 0.005 4.325 4.320 0.000 0.000 0.206 213 K C 1.783 178.392 176.600 0.014 0.000 1.050 213 K CA 1.409 57.702 56.287 0.010 0.000 0.935 213 K CB -0.321 32.183 32.500 0.008 0.000 0.715 213 K HN 0.529 nan 8.250 nan 0.000 0.439 214 I N 0.955 121.534 120.570 0.015 0.000 2.252 214 I HA -0.272 3.898 4.170 0.000 0.000 0.245 214 I C 2.234 178.402 176.117 0.085 0.000 1.102 214 I CA 1.207 62.524 61.300 0.029 0.000 1.385 214 I CB -0.210 37.806 38.000 0.028 0.000 1.064 214 I HN 0.113 nan 8.210 nan 0.000 0.414 215 I N 0.652 121.240 120.570 0.030 0.000 2.179 215 I HA -0.319 3.852 4.170 0.000 0.000 0.242 215 I C 2.134 178.316 176.117 0.107 0.000 1.088 215 I CA 1.458 62.749 61.300 -0.015 0.000 1.357 215 I CB -0.454 37.389 38.000 -0.261 0.000 1.051 215 I HN 0.234 nan 8.210 nan 0.000 0.409 216 D N 0.828 121.257 120.400 0.050 0.000 2.104 216 D HA -0.192 4.448 4.640 0.000 0.000 0.194 216 D C 1.800 178.147 176.300 0.078 0.000 0.994 216 D CA 1.421 55.457 54.000 0.060 0.000 0.830 216 D CB -0.431 40.388 40.800 0.032 0.000 0.959 216 D HN 0.275 nan 8.370 nan 0.000 0.452 217 D N -0.112 120.325 120.400 0.062 0.000 2.144 217 D HA -0.041 4.600 4.640 0.000 0.000 0.200 217 D C 2.285 178.626 176.300 0.069 0.000 0.978 217 D CA 0.284 54.313 54.000 0.048 0.000 0.833 217 D CB -0.213 40.596 40.800 0.016 0.000 0.961 217 D HN 0.199 nan 8.370 nan 0.000 0.470 218 L N 0.108 121.389 121.223 0.097 0.000 2.093 218 L HA -0.056 4.284 4.340 0.000 0.000 0.208 218 L C 2.454 179.436 176.870 0.186 0.000 1.085 218 L CA 0.859 55.751 54.840 0.087 0.000 0.755 218 L CB -0.148 41.892 42.059 -0.032 0.000 0.904 218 L HN -0.070 nan 8.230 nan 0.000 0.435 219 R N -0.192 120.440 120.500 0.221 0.000 2.120 219 R HA -0.131 4.209 4.340 0.000 0.000 0.234 219 R C 2.088 178.455 176.300 0.111 0.000 1.123 219 R CA 0.932 57.145 56.100 0.189 0.000 0.975 219 R CB -0.133 30.290 30.300 0.204 0.000 0.866 219 R HN 0.327 nan 8.270 nan 0.000 0.446 220 E N 0.698 120.952 120.200 0.090 0.000 2.268 220 E HA -0.149 4.201 4.350 0.000 0.000 0.195 220 E C 1.035 177.657 176.600 0.037 0.000 0.995 220 E CA 1.014 57.446 56.400 0.053 0.000 0.836 220 E CB 0.100 29.825 29.700 0.042 0.000 0.763 220 E HN 0.332 nan 8.360 nan 0.000 0.491 221 K N -0.432 120.007 120.400 0.065 0.000 2.437 221 K HA 0.137 4.457 4.320 0.000 0.000 0.198 221 K C 0.846 177.388 176.600 -0.097 0.000 1.024 221 K CA 0.431 56.742 56.287 0.040 0.000 1.148 221 K CB 0.678 33.269 32.500 0.151 0.000 0.860 221 K HN 0.167 nan 8.250 nan 0.000 0.515 222 G N 0.747 109.486 108.800 -0.102 0.000 2.157 222 G HA2 -0.284 3.677 3.960 0.000 0.000 0.239 222 G HA3 -0.284 3.677 3.960 0.000 0.000 0.239 222 G C -0.262 174.321 174.900 -0.529 0.000 0.982 222 G CA -0.292 44.658 45.100 -0.250 0.000 0.650 222 G HN 0.252 nan 8.290 nan 0.000 0.527 223 Y N 0.746 120.839 120.300 -0.345 0.000 2.336 223 Y HA 0.566 5.116 4.550 -0.000 0.000 0.331 223 Y C 1.219 176.839 175.900 -0.466 0.000 1.211 223 Y CA 0.217 58.011 58.100 -0.510 0.000 1.346 223 Y CB 0.691 38.874 38.460 -0.462 0.000 1.271 223 Y HN 0.346 nan 8.280 nan 0.000 0.538 224 H N 1.773 120.773 119.070 -0.117 0.000 2.529 224 H HA 0.347 4.904 4.556 0.001 0.000 0.348 224 H C -1.461 173.725 175.328 -0.236 0.000 1.079 224 H CA -0.962 55.029 56.048 -0.095 0.000 1.198 224 H CB 1.064 30.780 29.762 -0.076 0.000 1.521 224 H HN 0.436 nan 8.280 nan 0.000 0.514 225 F N 3.364 123.342 119.950 0.046 0.000 2.411 225 F HA 0.306 4.833 4.527 0.000 0.000 0.355 225 F C 0.415 176.179 175.800 -0.061 0.000 1.117 225 F CA -0.377 57.591 58.000 -0.054 0.000 1.139 225 F CB 0.592 39.587 39.000 -0.009 0.000 1.120 225 F HN 0.296 nan 8.300 nan 0.000 0.493 226 K N 1.232 121.614 120.400 -0.030 0.000 2.378 226 K HA 0.566 4.887 4.320 0.000 0.000 0.244 226 K C -0.413 176.296 176.600 0.182 0.000 1.039 226 K CA -0.819 55.481 56.287 0.021 0.000 0.863 226 K CB 1.868 34.325 32.500 -0.072 0.000 1.326 226 K HN 0.562 nan 8.250 nan 0.000 0.460 227 S N -0.452 115.385 115.700 0.229 0.000 2.713 227 S HA 0.330 4.800 4.470 0.000 0.000 0.283 227 S C 1.395 176.110 174.600 0.191 0.000 1.161 227 S CA -0.726 57.600 58.200 0.209 0.000 0.999 227 S CB 0.518 63.798 63.200 0.133 0.000 1.039 227 S HN 0.532 nan 8.310 nan 0.000 0.548 228 L N 0.468 121.678 121.223 -0.022 0.000 2.141 228 L HA -0.074 4.266 4.340 0.000 0.000 0.209 228 L C 1.839 178.602 176.870 -0.178 0.000 1.094 228 L CA 1.118 55.776 54.840 -0.304 0.000 0.763 228 L CB -0.718 40.885 42.059 -0.760 0.000 0.908 228 L HN 0.665 nan 8.230 nan 0.000 0.437 229 D N 0.262 120.684 120.400 0.037 0.000 2.123 229 D HA -0.192 4.448 4.640 0.000 0.000 0.196 229 D C 1.775 178.105 176.300 0.050 0.000 0.992 229 D CA 1.235 55.313 54.000 0.128 0.000 0.833 229 D CB -0.196 40.697 40.800 0.156 0.000 0.954 229 D HN 0.301 nan 8.370 nan 0.000 0.455 230 D N 0.310 120.751 120.400 0.069 0.000 2.144 230 D HA -0.109 4.531 4.640 0.000 0.000 0.199 230 D C 2.292 178.614 176.300 0.036 0.000 0.984 230 D CA 0.183 54.236 54.000 0.088 0.000 0.834 230 D CB -0.310 40.592 40.800 0.169 0.000 0.955 230 D HN 0.210 nan 8.370 nan 0.000 0.465 231 L N 0.745 121.917 121.223 -0.084 0.000 1.989 231 L HA -0.203 4.137 4.340 0.000 0.000 0.211 231 L C 2.393 179.050 176.870 -0.355 0.000 1.071 231 L CA 1.150 55.758 54.840 -0.385 0.000 0.749 231 L CB -0.186 41.297 42.059 -0.959 0.000 0.890 231 L HN -0.136 nan 8.230 nan 0.000 0.431 232 V N 0.090 119.802 119.914 -0.336 0.000 2.287 232 V HA -0.347 3.773 4.120 0.000 0.000 0.248 232 V C 2.530 178.556 176.094 -0.115 0.000 1.053 232 V CA 2.328 64.472 62.300 -0.260 0.000 1.027 232 V CB -0.653 31.080 31.823 -0.150 0.000 0.646 232 V HN 0.469 nan 8.190 nan 0.000 0.447 233 K N 0.772 121.139 120.400 -0.055 0.000 2.097 233 K HA -0.149 4.171 4.320 0.000 0.000 0.206 233 K C 2.313 178.899 176.600 -0.024 0.000 1.049 233 K CA 1.578 57.855 56.287 -0.016 0.000 0.933 233 K CB -0.444 32.062 32.500 0.010 0.000 0.717 233 K HN 0.599 nan 8.250 nan 0.000 0.442 234 S N 0.953 116.634 115.700 -0.033 0.000 2.462 234 S HA -0.224 4.246 4.470 0.000 0.000 0.243 234 S C 0.395 174.967 174.600 -0.047 0.000 1.003 234 S CA 1.202 59.388 58.200 -0.023 0.000 0.970 234 S CB -0.644 62.554 63.200 -0.003 0.000 0.762 234 S HN 0.502 nan 8.310 nan 0.000 0.510 235 N N 0.000 118.656 118.700 -0.074 0.000 1.763 235 N HA 0.000 4.740 4.740 0.000 0.000 0.220 235 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 235 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 235 N HN 0.000 nan 8.380 nan 0.000 0.667